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 1z2a_1_A DATA FIRST_RESID 8 DATA SEQUENCE VAIKMVVVGN GAVGKSSMIQ RYCKGIFTKD YKKTIGVDFL ERQIQVNDED DATA SEQUENCE VRLMLWDTAG QEEFDAITKA YYRGAQACVL VFSTTDRESF EAISSWREKV DATA SEQUENCE VAEVGDIPTA LVQNKIDLLD DSCIKNEEAE GLAKRLKLRF YRTSVKEDLN DATA SEQUENCE VSEVFKYLAE KHLQ 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.098 176.094 0.007 0.000 1.182 8 V CA 0.000 62.326 62.300 0.043 0.000 1.235 8 V CB 0.000 31.868 31.823 0.075 0.000 1.184 9 A N 6.246 129.056 122.820 -0.016 0.000 2.305 9 A HA 0.992 5.335 4.320 0.038 0.000 0.322 9 A C -0.680 176.827 177.584 -0.127 0.000 1.187 9 A CA -0.501 51.505 52.037 -0.052 0.000 0.825 9 A CB 0.915 19.893 19.000 -0.036 0.000 1.164 9 A HN 0.800 nan 8.150 nan 0.000 0.498 10 I N 1.783 122.260 120.570 -0.154 0.000 2.478 10 I HA 0.312 4.505 4.170 0.038 0.000 0.287 10 I C -0.123 175.893 176.117 -0.169 0.000 1.042 10 I CA -0.597 60.560 61.300 -0.238 0.000 1.067 10 I CB 2.077 39.885 38.000 -0.320 0.000 1.233 10 I HN 0.734 nan 8.210 nan 0.000 0.431 11 K N 7.658 127.943 120.400 -0.191 0.000 2.258 11 K HA 0.624 4.967 4.320 0.038 0.000 0.284 11 K C -1.061 175.443 176.600 -0.159 0.000 1.051 11 K CA -0.207 55.962 56.287 -0.197 0.000 0.923 11 K CB 0.852 33.150 32.500 -0.335 0.000 1.046 11 K HN 0.624 nan 8.250 nan 0.000 0.474 12 M N 4.621 124.180 119.600 -0.068 0.000 2.464 12 M HA 0.288 4.791 4.480 0.038 0.000 0.308 12 M C -0.842 175.471 176.300 0.021 0.000 1.127 12 M CA -1.299 54.000 55.300 -0.001 0.000 0.913 12 M CB 2.148 34.807 32.600 0.098 0.000 1.689 12 M HN 0.434 nan 8.290 nan 0.000 0.445 13 V N 0.595 120.521 119.914 0.019 0.000 2.667 13 V HA 0.817 4.960 4.120 0.038 0.000 0.308 13 V C -0.685 175.517 176.094 0.180 0.000 1.048 13 V CA -0.704 61.630 62.300 0.056 0.000 0.928 13 V CB 1.825 33.619 31.823 -0.048 0.000 1.004 13 V HN 0.637 nan 8.190 nan 0.000 0.444 14 V N 4.965 125.023 119.914 0.241 0.000 2.349 14 V HA 0.610 4.753 4.120 0.038 0.000 0.284 14 V C 0.035 176.182 176.094 0.088 0.000 1.014 14 V CA -0.166 62.238 62.300 0.174 0.000 0.826 14 V CB 1.110 33.049 31.823 0.193 0.000 1.009 14 V HN 1.071 nan 8.190 nan 0.000 0.431 15 V N 1.739 121.651 119.914 -0.003 0.000 2.960 15 V HA 1.164 5.307 4.120 0.038 0.000 0.315 15 V C 0.203 175.996 176.094 -0.501 0.000 1.087 15 V CA -0.133 62.005 62.300 -0.270 0.000 0.982 15 V CB 1.612 33.344 31.823 -0.152 0.000 1.039 15 V HN 1.289 nan 8.190 nan 0.000 0.437 16 G N 1.050 109.184 108.800 -1.110 0.000 2.352 16 G HA2 0.213 4.196 3.960 0.038 0.000 0.302 16 G HA3 0.213 4.196 3.960 0.038 0.000 0.302 16 G C -1.424 173.101 174.900 -0.625 0.000 1.370 16 G CA -0.989 43.535 45.100 -0.960 0.000 0.918 16 G HN 0.943 nan 8.290 nan 0.000 0.610 17 N N -0.322 118.398 118.700 0.033 0.000 2.344 17 N HA 0.422 5.185 4.740 0.038 0.000 0.236 17 N C 1.150 176.699 175.510 0.066 0.000 1.279 17 N CA 0.980 54.166 53.050 0.227 0.000 0.882 17 N CB 0.392 39.047 38.487 0.281 0.000 1.110 17 N HN 1.044 nan 8.380 nan 0.000 0.436 18 G N -0.618 108.224 108.800 0.070 0.000 2.484 18 G HA2 0.354 4.337 3.960 0.038 0.000 0.235 18 G HA3 0.354 4.337 3.960 0.038 0.000 0.235 18 G C 0.691 175.611 174.900 0.033 0.000 1.282 18 G CA 0.299 45.408 45.100 0.015 0.000 0.857 18 G HN 1.002 nan 8.290 nan 0.000 0.571 19 A N -0.043 122.791 122.820 0.024 0.000 3.172 19 A HA -0.230 4.113 4.320 0.038 0.000 0.263 19 A C 1.968 179.588 177.584 0.059 0.000 1.215 19 A CA 2.223 54.288 52.037 0.046 0.000 1.065 19 A CB -2.277 16.757 19.000 0.055 0.000 1.148 19 A HN 2.219 nan 8.150 nan 0.000 0.904 20 V N -3.393 116.553 119.914 0.053 0.000 2.913 20 V HA 0.424 4.567 4.120 0.038 0.000 0.260 20 V C 1.974 178.095 176.094 0.045 0.000 1.098 20 V CA 1.707 64.042 62.300 0.058 0.000 1.121 20 V CB -0.558 31.304 31.823 0.065 0.000 0.714 20 V HN 2.542 nan 8.190 nan 0.000 0.487 21 G N -0.054 108.775 108.800 0.048 0.000 2.155 21 G HA2 -0.184 3.799 3.960 0.038 0.000 0.135 21 G HA3 -0.184 3.799 3.960 0.038 0.000 0.135 21 G C 0.486 175.424 174.900 0.063 0.000 1.023 21 G CA 0.247 45.389 45.100 0.069 0.000 0.688 21 G HN 0.479 nan 8.290 nan 0.000 0.499 22 K N 0.471 120.894 120.400 0.038 0.000 2.001 22 K HA -0.016 4.327 4.320 0.038 0.000 0.208 22 K C 2.587 179.229 176.600 0.070 0.000 1.048 22 K CA 1.694 58.007 56.287 0.044 0.000 0.932 22 K CB -0.257 32.243 32.500 -0.000 0.000 0.715 22 K HN 0.281 nan 8.250 nan 0.000 0.437 23 S N 1.021 116.751 115.700 0.050 0.000 2.382 23 S HA -0.105 4.388 4.470 0.038 0.000 0.228 23 S C 2.145 176.783 174.600 0.064 0.000 1.027 23 S CA 1.252 59.481 58.200 0.049 0.000 0.991 23 S CB -0.169 63.045 63.200 0.024 0.000 0.823 23 S HN 0.204 nan 8.310 nan 0.000 0.469 24 S N 1.579 117.326 115.700 0.079 0.000 2.370 24 S HA -0.094 4.399 4.470 0.038 0.000 0.226 24 S C 1.861 176.560 174.600 0.166 0.000 1.033 24 S CA 1.348 59.627 58.200 0.130 0.000 1.011 24 S CB -0.375 62.952 63.200 0.212 0.000 0.852 24 S HN 0.489 nan 8.310 nan 0.000 0.457 25 M N 0.944 120.635 119.600 0.150 0.000 2.080 25 M HA -0.116 4.387 4.480 0.038 0.000 0.260 25 M C 1.774 178.191 176.300 0.195 0.000 1.068 25 M CA 1.639 57.044 55.300 0.174 0.000 1.109 25 M CB -0.315 32.384 32.600 0.166 0.000 1.342 25 M HN 0.274 nan 8.290 nan 0.000 0.405 26 I N -0.162 120.496 120.570 0.145 0.000 2.252 26 I HA -0.318 3.875 4.170 0.038 0.000 0.245 26 I C 2.405 178.568 176.117 0.077 0.000 1.102 26 I CA 1.360 62.713 61.300 0.089 0.000 1.385 26 I CB -0.596 37.447 38.000 0.072 0.000 1.064 26 I HN 0.428 nan 8.210 nan 0.000 0.414 27 Q N 0.259 120.102 119.800 0.072 0.000 2.084 27 Q HA -0.259 4.104 4.340 0.038 0.000 0.202 27 Q C 2.312 178.356 176.000 0.073 0.000 0.978 27 Q CA 1.491 57.324 55.803 0.050 0.000 0.844 27 Q CB -0.207 28.552 28.738 0.035 0.000 0.898 27 Q HN 0.282 nan 8.270 nan 0.000 0.426 28 R N 0.241 120.819 120.500 0.129 0.000 2.073 28 R HA -0.203 4.160 4.340 0.038 0.000 0.234 28 R C 1.951 178.329 176.300 0.130 0.000 1.134 28 R CA 1.595 57.779 56.100 0.140 0.000 0.952 28 R CB -0.890 29.511 30.300 0.168 0.000 0.850 28 R HN 0.305 nan 8.270 nan 0.000 0.433 29 Y N -0.466 119.844 120.300 0.017 0.000 2.200 29 Y HA -0.135 4.439 4.550 0.039 0.000 0.290 29 Y C 1.926 177.789 175.900 -0.062 0.000 1.137 29 Y CA 1.653 59.737 58.100 -0.026 0.000 1.163 29 Y CB -0.291 38.092 38.460 -0.127 0.000 0.988 29 Y HN 0.189 nan 8.280 nan 0.000 0.518 30 C N -0.342 118.896 119.300 -0.103 0.000 2.634 30 C HA 0.154 4.637 4.460 0.038 0.000 0.268 30 C C 2.014 176.930 174.990 -0.124 0.000 1.322 30 C CA 0.427 59.341 59.018 -0.174 0.000 1.737 30 C CB -0.472 27.218 27.740 -0.082 0.000 1.976 30 C HN 0.451 nan 8.230 nan 0.000 0.547 31 K N -0.314 120.043 120.400 -0.072 0.000 2.464 31 K HA 0.267 4.610 4.320 0.038 0.000 0.206 31 K C 1.194 177.773 176.600 -0.035 0.000 1.186 31 K CA 0.736 56.992 56.287 -0.053 0.000 0.990 31 K CB 0.646 33.125 32.500 -0.035 0.000 1.003 31 K HN 0.237 nan 8.250 nan 0.000 0.562 32 G N 3.016 111.803 108.800 -0.021 0.000 2.221 32 G HA2 -0.249 3.734 3.960 0.038 0.000 0.265 32 G HA3 -0.249 3.734 3.960 0.038 0.000 0.265 32 G C 0.014 174.933 174.900 0.031 0.000 1.041 32 G CA 0.756 45.857 45.100 0.002 0.000 0.807 32 G HN 0.411 nan 8.290 nan 0.000 0.502 33 I N -3.563 117.039 120.570 0.054 0.000 2.846 33 I HA 0.967 5.160 4.170 0.038 0.000 0.307 33 I C -0.716 175.502 176.117 0.168 0.000 1.053 33 I CA -2.061 59.285 61.300 0.075 0.000 1.050 33 I CB 2.247 40.262 38.000 0.024 0.000 1.239 33 I HN 0.040 nan 8.210 nan 0.000 0.439 34 F N 3.167 123.108 119.950 -0.015 0.000 2.730 34 F HA 0.581 5.129 4.527 0.035 0.000 0.335 34 F C -0.252 175.532 175.800 -0.027 0.000 1.212 34 F CA -0.087 57.903 58.000 -0.017 0.000 1.016 34 F CB 1.596 40.587 39.000 -0.014 0.000 1.290 34 F HN 0.853 nan 8.300 nan 0.000 0.495 35 T N 1.160 115.394 114.554 -0.534 0.000 2.897 35 T HA 0.410 4.783 4.350 0.038 0.000 0.278 35 T C 0.617 174.946 174.700 -0.619 0.000 0.981 35 T CA -0.792 61.056 62.100 -0.420 0.000 0.973 35 T CB 1.892 70.607 68.868 -0.255 0.000 1.092 35 T HN 0.684 nan 8.240 nan 0.000 0.543 36 K N 0.002 120.188 120.400 -0.357 0.000 2.404 36 K HA 0.117 4.460 4.320 0.038 0.000 0.194 36 K C -0.464 175.915 176.600 -0.367 0.000 1.023 36 K CA -0.158 55.932 56.287 -0.329 0.000 1.094 36 K CB -0.022 32.359 32.500 -0.199 0.000 0.841 36 K HN 0.621 nan 8.250 nan 0.000 0.523 37 D N 0.059 120.274 120.400 -0.308 0.000 2.449 37 D HA -0.082 4.581 4.640 0.038 0.000 0.236 37 D C 0.664 176.818 176.300 -0.244 0.000 1.149 37 D CA 0.499 54.364 54.000 -0.224 0.000 0.878 37 D CB 0.337 41.062 40.800 -0.124 0.000 1.198 37 D HN 0.052 nan 8.370 nan 0.000 0.446 38 Y N 0.713 120.984 120.300 -0.049 0.000 2.352 38 Y HA 0.021 4.592 4.550 0.035 0.000 0.292 38 Y C 1.528 177.414 175.900 -0.024 0.000 1.136 38 Y CA 1.185 59.269 58.100 -0.026 0.000 1.227 38 Y CB 0.144 38.598 38.460 -0.010 0.000 0.991 38 Y HN 0.348 nan 8.280 nan 0.000 0.545 39 K N 0.688 121.147 120.400 0.097 0.000 2.513 39 K HA 0.489 4.832 4.320 0.038 0.000 0.251 39 K C -0.909 175.694 176.600 0.005 0.000 0.939 39 K CA -1.135 55.182 56.287 0.050 0.000 0.793 39 K CB 1.188 33.728 32.500 0.065 0.000 1.241 39 K HN -0.203 nan 8.250 nan 0.000 0.431 40 K N 1.512 121.905 120.400 -0.012 0.000 2.130 40 K HA 0.659 5.002 4.320 0.038 0.000 0.268 40 K C -0.513 176.080 176.600 -0.011 0.000 0.983 40 K CA -0.673 55.596 56.287 -0.031 0.000 0.893 40 K CB 1.923 34.396 32.500 -0.045 0.000 1.066 40 K HN 0.711 nan 8.250 nan 0.000 0.450 41 T N 2.236 116.779 114.554 -0.018 0.000 2.861 41 T HA 0.549 4.922 4.350 0.038 0.000 0.287 41 T C 0.152 174.837 174.700 -0.025 0.000 1.003 41 T CA -0.610 61.483 62.100 -0.012 0.000 0.977 41 T CB 1.190 70.053 68.868 -0.008 0.000 0.996 41 T HN 0.339 nan 8.240 nan 0.000 0.448 42 I N 1.642 122.196 120.570 -0.026 0.000 2.404 42 I HA 0.432 4.625 4.170 0.038 0.000 0.293 42 I C 1.238 177.319 176.117 -0.061 0.000 0.992 42 I CA -0.684 60.588 61.300 -0.047 0.000 1.149 42 I CB 1.819 39.792 38.000 -0.045 0.000 1.315 42 I HN 0.891 nan 8.210 nan 0.000 0.446 43 G N 5.599 114.351 108.800 -0.080 0.000 3.233 43 G HA2 0.354 4.337 3.960 0.038 0.000 0.227 43 G HA3 0.354 4.337 3.960 0.038 0.000 0.227 43 G C 0.198 175.027 174.900 -0.117 0.000 1.175 43 G CA 0.201 45.251 45.100 -0.083 0.000 0.781 43 G HN 0.438 nan 8.290 nan 0.000 0.542 44 V N -4.797 115.021 119.914 -0.160 0.000 3.182 44 V HA 0.502 4.645 4.120 0.038 0.000 0.308 44 V C 0.313 176.242 176.094 -0.274 0.000 1.240 44 V CA -0.830 61.326 62.300 -0.241 0.000 1.063 44 V CB 1.513 33.127 31.823 -0.348 0.000 1.076 44 V HN -0.104 nan 8.190 nan 0.000 0.446 45 D N 0.479 120.646 120.400 -0.388 0.000 2.178 45 D HA 0.106 4.769 4.640 0.038 0.000 0.202 45 D C 0.185 176.165 176.300 -0.533 0.000 0.974 45 D CA 2.464 56.187 54.000 -0.462 0.000 0.841 45 D CB -0.022 40.367 40.800 -0.685 0.000 0.953 45 D HN 0.657 nan 8.370 nan 0.000 0.478 46 F N -1.630 117.952 119.950 -0.613 0.000 2.678 46 F HA 0.478 5.027 4.527 0.037 0.000 0.308 46 F C -1.458 174.180 175.800 -0.270 0.000 1.118 46 F CA -1.369 56.327 58.000 -0.506 0.000 0.959 46 F CB 0.785 39.289 39.000 -0.827 0.000 1.305 46 F HN -0.381 nan 8.300 nan 0.000 0.443 47 L N 1.635 122.860 121.223 0.003 0.000 2.358 47 L HA 0.682 5.045 4.340 0.038 0.000 0.268 47 L C -0.577 176.386 176.870 0.154 0.000 1.032 47 L CA -0.834 53.998 54.840 -0.014 0.000 0.805 47 L CB 1.937 43.976 42.059 -0.034 0.000 1.253 47 L HN 0.888 nan 8.230 nan 0.000 0.452 48 E N 1.415 121.662 120.200 0.078 0.000 2.340 48 E HA 0.537 4.910 4.350 0.038 0.000 0.273 48 E C -1.432 175.165 176.600 -0.006 0.000 0.891 48 E CA -0.845 55.618 56.400 0.105 0.000 0.757 48 E CB 2.719 32.526 29.700 0.178 0.000 1.231 48 E HN 0.503 nan 8.360 nan 0.000 0.439 49 R N 2.763 123.252 120.500 -0.018 0.000 2.604 49 R HA 0.270 4.633 4.340 0.038 0.000 0.281 49 R C -1.338 174.941 176.300 -0.035 0.000 1.020 49 R CA -0.478 55.565 56.100 -0.096 0.000 0.899 49 R CB 1.788 31.901 30.300 -0.310 0.000 1.205 49 R HN 0.572 nan 8.270 nan 0.000 0.450 50 Q N 5.121 124.896 119.800 -0.042 0.000 2.325 50 Q HA 0.475 4.838 4.340 0.038 0.000 0.262 50 Q C -0.374 175.620 176.000 -0.010 0.000 0.968 50 Q CA -0.627 55.170 55.803 -0.010 0.000 0.877 50 Q CB 2.109 30.843 28.738 -0.006 0.000 1.253 50 Q HN 0.565 nan 8.270 nan 0.000 0.448 51 I N -2.472 118.109 120.570 0.019 0.000 3.074 51 I HA 0.699 4.892 4.170 0.038 0.000 0.310 51 I C -0.791 175.348 176.117 0.037 0.000 1.153 51 I CA -1.222 60.097 61.300 0.031 0.000 0.993 51 I CB 1.863 39.904 38.000 0.068 0.000 1.237 51 I HN 0.473 nan 8.210 nan 0.000 0.443 52 Q N 2.692 122.514 119.800 0.037 0.000 2.314 52 Q HA 0.703 5.066 4.340 0.038 0.000 0.259 52 Q C -1.261 174.766 176.000 0.045 0.000 0.951 52 Q CA -0.648 55.176 55.803 0.035 0.000 0.909 52 Q CB 1.621 30.375 28.738 0.027 0.000 1.236 52 Q HN 0.597 nan 8.270 nan 0.000 0.444 53 V N 3.181 123.122 119.914 0.045 0.000 2.419 53 V HA 0.316 4.459 4.120 0.038 0.000 0.287 53 V C -0.354 175.763 176.094 0.038 0.000 1.017 53 V CA -0.944 61.385 62.300 0.048 0.000 0.844 53 V CB 1.235 33.093 31.823 0.059 0.000 1.011 53 V HN 1.057 nan 8.190 nan 0.000 0.429 54 N N 3.973 122.693 118.700 0.034 0.000 2.705 54 N HA -0.198 4.565 4.740 0.038 0.000 0.255 54 N C 0.378 175.902 175.510 0.022 0.000 1.008 54 N CA 1.303 54.368 53.050 0.026 0.000 0.742 54 N CB -0.735 37.766 38.487 0.023 0.000 0.906 54 N HN 0.939 nan 8.380 nan 0.000 0.541 55 D N -2.034 118.379 120.400 0.022 0.000 3.079 55 D HA -0.166 4.497 4.640 0.038 0.000 0.214 55 D C -0.493 175.819 176.300 0.020 0.000 1.145 55 D CA 1.313 55.324 54.000 0.019 0.000 0.958 55 D CB -0.373 40.436 40.800 0.015 0.000 1.117 55 D HN 0.555 nan 8.370 nan 0.000 0.416 56 E N 0.576 120.791 120.200 0.026 0.000 2.212 56 E HA 0.307 4.680 4.350 0.038 0.000 0.268 56 E C -0.309 176.309 176.600 0.030 0.000 0.902 56 E CA -0.503 55.915 56.400 0.029 0.000 0.779 56 E CB 1.165 30.886 29.700 0.036 0.000 1.172 56 E HN 0.009 nan 8.360 nan 0.000 0.409 57 D N 1.972 122.388 120.400 0.027 0.000 2.339 57 D HA 0.212 4.875 4.640 0.038 0.000 0.241 57 D C -0.386 175.931 176.300 0.028 0.000 1.183 57 D CA -0.153 53.862 54.000 0.025 0.000 0.859 57 D CB 1.398 42.209 40.800 0.019 0.000 1.067 57 D HN 0.005 nan 8.370 nan 0.000 0.484 58 V N 3.303 123.236 119.914 0.032 0.000 2.483 58 V HA 0.367 4.510 4.120 0.038 0.000 0.295 58 V C 0.426 176.535 176.094 0.026 0.000 1.035 58 V CA -0.804 61.516 62.300 0.033 0.000 0.896 58 V CB 2.179 34.030 31.823 0.047 0.000 0.986 58 V HN 0.335 nan 8.190 nan 0.000 0.447 59 R N 4.417 124.925 120.500 0.013 0.000 2.320 59 R HA 0.497 4.860 4.340 0.038 0.000 0.319 59 R C -1.479 174.822 176.300 0.001 0.000 0.969 59 R CA -0.681 55.426 56.100 0.013 0.000 0.857 59 R CB 0.702 31.010 30.300 0.013 0.000 1.160 59 R HN 0.479 nan 8.270 nan 0.000 0.491 60 L N 5.600 126.838 121.223 0.025 0.000 2.276 60 L HA 0.412 4.775 4.340 0.038 0.000 0.286 60 L C 0.081 176.961 176.870 0.017 0.000 1.061 60 L CA 0.018 54.871 54.840 0.021 0.000 0.807 60 L CB 1.225 43.332 42.059 0.081 0.000 1.177 60 L HN 0.697 nan 8.230 nan 0.000 0.429 61 M N 5.750 125.333 119.600 -0.030 0.000 2.043 61 M HA 0.414 4.917 4.480 0.038 0.000 0.322 61 M C -0.753 175.592 176.300 0.074 0.000 0.962 61 M CA -0.294 54.971 55.300 -0.058 0.000 0.927 61 M CB 1.475 33.809 32.600 -0.445 0.000 1.466 61 M HN 0.327 nan 8.290 nan 0.000 0.412 62 L N 3.034 124.337 121.223 0.134 0.000 2.255 62 L HA 0.373 4.736 4.340 0.038 0.000 0.289 62 L C -1.026 176.000 176.870 0.261 0.000 1.046 62 L CA -0.477 54.456 54.840 0.154 0.000 0.816 62 L CB 0.466 42.514 42.059 -0.017 0.000 1.197 62 L HN 0.611 nan 8.230 nan 0.000 0.427 63 W N 2.442 123.766 121.300 0.040 0.000 2.287 63 W HA 0.234 4.916 4.660 0.037 0.000 0.313 63 W C 0.344 177.025 176.519 0.270 0.000 1.267 63 W CA -0.124 57.287 57.345 0.110 0.000 1.201 63 W CB 0.745 30.097 29.460 -0.179 0.000 1.196 63 W HN 0.388 nan 8.180 nan 0.000 0.536 64 D N 0.661 121.314 120.400 0.421 0.000 2.163 64 D HA 0.131 4.794 4.640 0.038 0.000 0.248 64 D C 1.062 177.504 176.300 0.237 0.000 1.035 64 D CA -0.218 53.955 54.000 0.288 0.000 0.872 64 D CB 1.722 42.589 40.800 0.111 0.000 1.183 64 D HN 0.294 nan 8.370 nan 0.000 0.445 65 T N 2.514 117.028 114.554 -0.066 0.000 3.085 65 T HA 0.106 4.479 4.350 0.038 0.000 0.263 65 T C 1.096 175.707 174.700 -0.149 0.000 1.127 65 T CA 1.030 62.891 62.100 -0.399 0.000 1.103 65 T CB -0.609 67.983 68.868 -0.460 0.000 0.921 65 T HN 0.730 nan 8.240 nan 0.000 0.510 66 A N -0.512 122.286 122.820 -0.036 0.000 2.832 66 A HA 0.026 4.369 4.320 0.038 0.000 0.280 66 A C 1.734 179.348 177.584 0.050 0.000 1.464 66 A CA 1.225 53.271 52.037 0.014 0.000 0.804 66 A CB -2.382 16.637 19.000 0.031 0.000 1.020 66 A HN 1.800 nan 8.150 nan 0.000 0.563 67 G N -2.176 106.637 108.800 0.022 0.000 2.168 67 G HA2 -0.385 3.598 3.960 0.038 0.000 0.263 67 G HA3 -0.385 3.598 3.960 0.038 0.000 0.263 67 G C 0.595 175.543 174.900 0.080 0.000 0.977 67 G CA 1.169 46.295 45.100 0.043 0.000 0.659 67 G HN 1.196 nan 8.290 nan 0.000 0.533 68 Q N -0.040 119.824 119.800 0.106 0.000 2.472 68 Q HA -0.002 4.361 4.340 0.038 0.000 0.208 68 Q C 2.330 178.410 176.000 0.133 0.000 0.958 68 Q CA 1.009 56.938 55.803 0.209 0.000 0.932 68 Q CB -0.039 28.783 28.738 0.141 0.000 1.007 68 Q HN 0.867 nan 8.270 nan 0.000 0.508 69 E N 1.000 121.233 120.200 0.055 0.000 2.274 69 E HA -0.180 4.194 4.350 0.038 0.000 0.194 69 E C 0.982 177.601 176.600 0.032 0.000 0.996 69 E CA 0.888 57.371 56.400 0.138 0.000 0.840 69 E CB 0.076 29.881 29.700 0.174 0.000 0.772 69 E HN 0.332 nan 8.360 nan 0.000 0.491 70 E N -0.206 119.870 120.200 -0.206 0.000 2.478 70 E HA 0.046 4.419 4.350 0.038 0.000 0.194 70 E C 0.526 176.804 176.600 -0.536 0.000 1.045 70 E CA 0.251 56.395 56.400 -0.427 0.000 0.868 70 E CB 0.017 29.309 29.700 -0.679 0.000 0.885 70 E HN 0.407 nan 8.360 nan 0.000 0.505 71 F N 0.035 120.022 119.950 0.061 0.000 2.688 71 F HA 0.149 4.703 4.527 0.045 0.000 0.310 71 F C 0.237 176.068 175.800 0.052 0.000 1.098 71 F CA -0.575 57.454 58.000 0.047 0.000 1.228 71 F CB 0.462 39.485 39.000 0.037 0.000 1.042 71 F HN -0.192 nan 8.300 nan 0.000 0.557 72 D N 2.059 122.560 120.400 0.167 0.000 2.697 72 D HA -0.221 4.442 4.640 0.038 0.000 0.238 72 D C 0.298 176.687 176.300 0.148 0.000 1.152 72 D CA 0.827 54.907 54.000 0.133 0.000 0.666 72 D CB -0.727 40.126 40.800 0.089 0.000 1.037 72 D HN 0.457 nan 8.370 nan 0.000 0.423 73 A N 0.979 123.904 122.820 0.175 0.000 2.524 73 A HA 0.366 4.709 4.320 0.038 0.000 0.267 73 A C 0.584 178.253 177.584 0.142 0.000 0.881 73 A CA -0.512 51.617 52.037 0.154 0.000 1.077 73 A CB 0.208 19.302 19.000 0.158 0.000 1.220 73 A HN 0.300 nan 8.150 nan 0.000 0.488 74 I N 2.848 123.510 120.570 0.153 0.000 2.517 74 I HA 0.134 4.327 4.170 0.038 0.000 0.285 74 I C 1.302 177.528 176.117 0.181 0.000 1.106 74 I CA 0.191 61.559 61.300 0.114 0.000 1.402 74 I CB 1.166 39.219 38.000 0.088 0.000 1.399 74 I HN 0.464 nan 8.210 nan 0.000 0.535 75 T N 2.110 116.761 114.554 0.162 0.000 2.849 75 T HA 0.168 4.541 4.350 0.038 0.000 0.284 75 T C 0.966 175.823 174.700 0.262 0.000 1.004 75 T CA -0.682 61.532 62.100 0.190 0.000 1.021 75 T CB 1.471 70.436 68.868 0.162 0.000 1.013 75 T HN 0.638 nan 8.240 nan 0.000 0.527 76 K N 0.362 120.897 120.400 0.224 0.000 2.148 76 K HA -0.015 4.328 4.320 0.038 0.000 0.204 76 K C 2.463 179.180 176.600 0.196 0.000 1.050 76 K CA 1.067 57.495 56.287 0.234 0.000 0.942 76 K CB -0.738 31.848 32.500 0.144 0.000 0.724 76 K HN 0.748 nan 8.250 nan 0.000 0.446 77 A N 0.287 123.201 122.820 0.156 0.000 1.972 77 A HA -0.211 4.132 4.320 0.038 0.000 0.219 77 A C 1.942 179.550 177.584 0.040 0.000 1.169 77 A CA 1.336 53.435 52.037 0.105 0.000 0.635 77 A CB -0.788 18.306 19.000 0.157 0.000 0.810 77 A HN 0.550 nan 8.150 nan 0.000 0.446 78 Y N -0.702 119.601 120.300 0.004 0.000 2.081 78 Y HA -0.317 4.257 4.550 0.039 0.000 0.280 78 Y C 2.082 177.791 175.900 -0.318 0.000 1.163 78 Y CA 2.247 60.284 58.100 -0.105 0.000 1.135 78 Y CB -0.522 37.819 38.460 -0.199 0.000 0.970 78 Y HN 0.410 nan 8.280 nan 0.000 0.498 79 Y N -0.145 120.096 120.300 -0.099 0.000 2.420 79 Y HA 0.034 4.606 4.550 0.036 0.000 0.292 79 Y C 1.422 177.156 175.900 -0.277 0.000 1.119 79 Y CA 0.654 58.643 58.100 -0.184 0.000 1.229 79 Y CB -0.222 38.263 38.460 0.041 0.000 1.026 79 Y HN -0.150 nan 8.280 nan 0.000 0.554 80 R N 0.619 121.062 120.500 -0.095 0.000 2.484 80 R HA 0.161 4.524 4.340 0.038 0.000 0.293 80 R C 0.989 177.132 176.300 -0.261 0.000 1.023 80 R CA 1.197 57.221 56.100 -0.127 0.000 1.037 80 R CB -0.133 30.119 30.300 -0.080 0.000 0.951 80 R HN 0.567 nan 8.270 nan 0.000 0.418 81 G N 2.158 110.848 108.800 -0.185 0.000 2.213 81 G HA2 -0.308 3.675 3.960 0.038 0.000 0.236 81 G HA3 -0.308 3.675 3.960 0.038 0.000 0.236 81 G C 0.139 174.907 174.900 -0.220 0.000 0.991 81 G CA -0.021 44.959 45.100 -0.201 0.000 0.629 81 G HN 0.959 nan 8.290 nan 0.000 0.517 82 A N -0.005 122.671 122.820 -0.241 0.000 2.546 82 A HA 0.530 4.873 4.320 0.038 0.000 0.243 82 A C 1.065 178.587 177.584 -0.104 0.000 1.063 82 A CA 1.580 53.494 52.037 -0.205 0.000 0.757 82 A CB 0.143 19.051 19.000 -0.154 0.000 0.991 82 A HN 0.637 nan 8.150 nan 0.000 0.503 83 Q N 0.695 120.437 119.800 -0.097 0.000 2.214 83 Q HA 0.464 4.827 4.340 0.038 0.000 0.229 83 Q C 0.191 176.193 176.000 0.004 0.000 0.835 83 Q CA 0.671 56.453 55.803 -0.035 0.000 0.953 83 Q CB 0.815 29.498 28.738 -0.090 0.000 1.131 83 Q HN 0.926 nan 8.270 nan 0.000 0.501 84 A N -0.024 122.791 122.820 -0.008 0.000 2.609 84 A HA 0.709 5.053 4.320 0.038 0.000 0.291 84 A C -1.783 175.835 177.584 0.057 0.000 1.096 84 A CA -0.684 51.376 52.037 0.038 0.000 0.684 84 A CB 1.749 20.777 19.000 0.047 0.000 1.282 84 A HN 0.165 nan 8.150 nan 0.000 0.412 85 C N 1.058 120.409 119.300 0.086 0.000 2.686 85 C HA 0.736 5.219 4.460 0.038 0.000 0.318 85 C C -1.277 173.773 174.990 0.101 0.000 1.160 85 C CA -0.261 58.821 59.018 0.106 0.000 1.396 85 C CB 0.634 28.447 27.740 0.120 0.000 1.924 85 C HN 0.899 nan 8.230 nan 0.000 0.471 86 V N 6.935 126.906 119.914 0.096 0.000 2.370 86 V HA 0.432 4.575 4.120 0.038 0.000 0.283 86 V C -0.138 176.002 176.094 0.077 0.000 1.023 86 V CA -0.305 62.025 62.300 0.049 0.000 0.857 86 V CB 1.373 33.180 31.823 -0.026 0.000 0.985 86 V HN 0.754 nan 8.190 nan 0.000 0.443 87 L N 5.839 127.123 121.223 0.102 0.000 2.264 87 L HA 0.593 4.956 4.340 0.038 0.000 0.289 87 L C -0.509 176.444 176.870 0.138 0.000 1.044 87 L CA -0.506 54.408 54.840 0.123 0.000 0.807 87 L CB 1.488 43.654 42.059 0.178 0.000 1.192 87 L HN 0.369 nan 8.230 nan 0.000 0.425 88 V N 3.976 123.941 119.914 0.085 0.000 2.495 88 V HA 0.519 4.662 4.120 0.038 0.000 0.298 88 V C -0.258 175.954 176.094 0.197 0.000 1.031 88 V CA -0.610 61.739 62.300 0.082 0.000 0.871 88 V CB 1.395 33.219 31.823 0.002 0.000 0.988 88 V HN 0.567 nan 8.190 nan 0.000 0.432 89 F N 1.684 121.711 119.950 0.129 0.000 2.631 89 F HA 0.883 5.428 4.527 0.029 0.000 0.328 89 F C -0.076 175.811 175.800 0.145 0.000 1.067 89 F CA -1.032 57.064 58.000 0.160 0.000 0.969 89 F CB 1.954 41.105 39.000 0.252 0.000 1.332 89 F HN 0.378 nan 8.300 nan 0.000 0.490 90 S N 0.104 115.977 115.700 0.288 0.000 2.475 90 S HA 0.318 4.811 4.470 0.038 0.000 0.298 90 S C 0.628 175.355 174.600 0.213 0.000 1.119 90 S CA -0.242 58.036 58.200 0.130 0.000 1.085 90 S CB 1.307 64.586 63.200 0.131 0.000 1.028 90 S HN 0.812 nan 8.310 nan 0.000 0.489 91 T N 2.977 117.576 114.554 0.074 0.000 2.721 91 T HA -0.144 4.229 4.350 0.038 0.000 0.268 91 T C 1.639 176.400 174.700 0.102 0.000 1.038 91 T CA 2.311 64.466 62.100 0.091 0.000 1.145 91 T CB -0.535 68.346 68.868 0.022 0.000 0.858 91 T HN 0.882 nan 8.240 nan 0.000 0.459 92 T N -1.193 113.417 114.554 0.093 0.000 3.145 92 T HA 0.224 4.597 4.350 0.038 0.000 0.255 92 T C -0.109 174.649 174.700 0.096 0.000 1.039 92 T CA -0.390 61.758 62.100 0.080 0.000 0.928 92 T CB 0.205 69.111 68.868 0.064 0.000 1.029 92 T HN 0.107 nan 8.240 nan 0.000 0.554 93 D N 0.724 121.206 120.400 0.138 0.000 2.389 93 D HA 0.330 4.993 4.640 0.038 0.000 0.256 93 D C 0.971 177.378 176.300 0.179 0.000 1.239 93 D CA -0.639 53.448 54.000 0.146 0.000 0.925 93 D CB 1.692 42.584 40.800 0.153 0.000 1.145 93 D HN -0.034 nan 8.370 nan 0.000 0.542 94 R N 2.545 123.124 120.500 0.132 0.000 2.091 94 R HA -0.147 4.216 4.340 0.038 0.000 0.238 94 R C 1.407 177.805 176.300 0.163 0.000 1.136 94 R CA 1.813 57.992 56.100 0.133 0.000 0.959 94 R CB 0.036 30.386 30.300 0.084 0.000 0.856 94 R HN 0.320 nan 8.270 nan 0.000 0.437 95 E N -0.303 119.975 120.200 0.131 0.000 2.085 95 E HA -0.161 4.212 4.350 0.038 0.000 0.194 95 E C 1.866 178.556 176.600 0.150 0.000 0.994 95 E CA 1.778 58.247 56.400 0.116 0.000 0.801 95 E CB -0.153 29.604 29.700 0.094 0.000 0.743 95 E HN 0.509 nan 8.360 nan 0.000 0.453 96 S N -0.442 115.382 115.700 0.206 0.000 2.382 96 S HA -0.193 4.300 4.470 0.038 0.000 0.228 96 S C 2.030 176.792 174.600 0.271 0.000 1.027 96 S CA 1.002 59.365 58.200 0.271 0.000 0.991 96 S CB -0.627 62.757 63.200 0.307 0.000 0.823 96 S HN 0.375 nan 8.310 nan 0.000 0.469 97 F N 2.634 122.601 119.950 0.028 0.000 2.146 97 F HA 0.088 4.631 4.527 0.027 0.000 0.298 97 F C 2.270 177.936 175.800 -0.224 0.000 1.096 97 F CA 1.638 59.425 58.000 -0.356 0.000 1.275 97 F CB -0.445 38.259 39.000 -0.494 0.000 1.008 97 F HN 0.211 nan 8.300 nan 0.000 0.480 98 E N 0.042 120.164 120.200 -0.131 0.000 2.204 98 E HA -0.126 4.247 4.350 0.038 0.000 0.194 98 E C 2.134 178.631 176.600 -0.171 0.000 0.989 98 E CA 0.753 57.035 56.400 -0.198 0.000 0.824 98 E CB -0.290 29.391 29.700 -0.032 0.000 0.756 98 E HN 0.492 nan 8.360 nan 0.000 0.477 99 A N 0.990 123.776 122.820 -0.057 0.000 2.169 99 A HA -0.048 4.295 4.320 0.038 0.000 0.212 99 A C 1.962 179.576 177.584 0.050 0.000 1.153 99 A CA 0.225 52.257 52.037 -0.008 0.000 0.756 99 A CB -0.162 18.911 19.000 0.123 0.000 0.813 99 A HN 0.097 nan 8.150 nan 0.000 0.471 100 I N 1.156 121.736 120.570 0.016 0.000 2.194 100 I HA -0.257 3.936 4.170 0.038 0.000 0.246 100 I C 2.853 179.011 176.117 0.068 0.000 1.093 100 I CA 2.233 63.592 61.300 0.099 0.000 1.355 100 I CB -1.274 36.691 38.000 -0.059 0.000 1.046 100 I HN 0.551 nan 8.210 nan 0.000 0.413 101 S N -0.362 115.301 115.700 -0.062 0.000 2.423 101 S HA -0.092 4.401 4.470 0.038 0.000 0.231 101 S C 2.094 176.672 174.600 -0.037 0.000 1.014 101 S CA 1.290 59.459 58.200 -0.052 0.000 0.965 101 S CB -0.352 62.788 63.200 -0.100 0.000 0.785 101 S HN 0.341 nan 8.310 nan 0.000 0.495 102 S N 0.699 116.348 115.700 -0.084 0.000 2.387 102 S HA 0.047 4.540 4.470 0.038 0.000 0.226 102 S C 1.273 175.793 174.600 -0.134 0.000 1.026 102 S CA 0.962 59.067 58.200 -0.158 0.000 0.972 102 S CB -0.543 62.492 63.200 -0.275 0.000 0.814 102 S HN 0.773 nan 8.310 nan 0.000 0.477 103 W N 1.947 123.249 121.300 0.004 0.000 2.363 103 W HA 0.012 4.689 4.660 0.028 0.000 0.296 103 W C 2.725 179.265 176.519 0.035 0.000 1.212 103 W CA 0.289 57.661 57.345 0.045 0.000 1.260 103 W CB -0.088 29.421 29.460 0.082 0.000 1.131 103 W HN 0.123 nan 8.180 nan 0.000 0.530 104 R N 0.995 121.634 120.500 0.232 0.000 2.081 104 R HA -0.181 4.182 4.340 0.038 0.000 0.235 104 R C 2.031 178.370 176.300 0.065 0.000 1.131 104 R CA 1.610 57.791 56.100 0.136 0.000 0.960 104 R CB -0.736 29.616 30.300 0.087 0.000 0.856 104 R HN 0.189 nan 8.270 nan 0.000 0.436 105 E N 1.078 121.290 120.200 0.020 0.000 2.077 105 E HA -0.185 4.188 4.350 0.038 0.000 0.193 105 E C 1.699 178.265 176.600 -0.056 0.000 0.989 105 E CA 1.285 57.669 56.400 -0.027 0.000 0.800 105 E CB 0.075 29.743 29.700 -0.053 0.000 0.746 105 E HN 0.293 nan 8.360 nan 0.000 0.452 106 K N 0.029 120.394 120.400 -0.058 0.000 2.063 106 K HA -0.122 4.221 4.320 0.038 0.000 0.208 106 K C 2.256 178.676 176.600 -0.300 0.000 1.048 106 K CA 1.460 57.657 56.287 -0.150 0.000 0.928 106 K CB -0.024 32.438 32.500 -0.062 0.000 0.713 106 K HN 0.030 nan 8.250 nan 0.000 0.442 107 V N 0.820 120.642 119.914 -0.153 0.000 2.323 107 V HA -0.192 3.951 4.120 0.038 0.000 0.244 107 V C 2.284 178.331 176.094 -0.079 0.000 1.041 107 V CA 1.331 63.557 62.300 -0.123 0.000 1.025 107 V CB -0.291 31.590 31.823 0.096 0.000 0.656 107 V HN 0.055 nan 8.190 nan 0.000 0.451 108 V N 0.711 120.604 119.914 -0.036 0.000 2.324 108 V HA -0.307 3.836 4.120 0.038 0.000 0.250 108 V C 2.752 178.817 176.094 -0.049 0.000 1.060 108 V CA 2.133 64.416 62.300 -0.027 0.000 1.042 108 V CB -1.270 30.545 31.823 -0.013 0.000 0.650 108 V HN 0.565 nan 8.190 nan 0.000 0.450 109 A N -0.700 122.075 122.820 -0.075 0.000 1.978 109 A HA -0.199 4.144 4.320 0.038 0.000 0.220 109 A C 2.218 179.756 177.584 -0.078 0.000 1.170 109 A CA 1.764 53.755 52.037 -0.076 0.000 0.636 109 A CB -0.290 18.656 19.000 -0.091 0.000 0.810 109 A HN 0.564 nan 8.150 nan 0.000 0.448 110 E N -0.874 119.259 120.200 -0.111 0.000 2.075 110 E HA -0.012 4.361 4.350 0.038 0.000 0.190 110 E C 1.864 178.441 176.600 -0.038 0.000 0.969 110 E CA 1.769 58.120 56.400 -0.081 0.000 0.815 110 E CB -0.176 29.447 29.700 -0.128 0.000 0.776 110 E HN 0.676 nan 8.360 nan 0.000 0.457 111 V N -3.616 116.278 119.914 -0.034 0.000 3.432 111 V HA 0.532 4.675 4.120 0.038 0.000 0.298 111 V C 0.921 177.008 176.094 -0.012 0.000 1.464 111 V CA 0.433 62.722 62.300 -0.018 0.000 1.046 111 V CB 0.115 31.930 31.823 -0.012 0.000 0.887 111 V HN 0.235 nan 8.190 nan 0.000 0.441 112 G N 1.554 110.345 108.800 -0.014 0.000 2.525 112 G HA2 -0.307 3.676 3.960 0.038 0.000 0.248 112 G HA3 -0.307 3.676 3.960 0.038 0.000 0.248 112 G C -0.449 174.453 174.900 0.003 0.000 1.238 112 G CA 0.437 45.532 45.100 -0.008 0.000 0.926 112 G HN 0.872 nan 8.290 nan 0.000 0.574 113 D N 0.911 121.315 120.400 0.007 0.000 2.295 113 D HA 0.549 5.212 4.640 0.038 0.000 0.248 113 D C 0.662 176.975 176.300 0.022 0.000 1.154 113 D CA 0.186 54.195 54.000 0.016 0.000 0.857 113 D CB 0.107 40.914 40.800 0.013 0.000 1.117 113 D HN 0.855 nan 8.370 nan 0.000 0.468 114 I N 0.209 120.799 120.570 0.034 0.000 2.865 114 I HA 0.594 4.787 4.170 0.038 0.000 0.302 114 I C -2.593 173.556 176.117 0.055 0.000 1.140 114 I CA -2.901 58.424 61.300 0.042 0.000 1.021 114 I CB 1.969 39.993 38.000 0.041 0.000 1.233 114 I HN 0.102 nan 8.210 nan 0.000 0.427 115 P HA 0.146 nan 4.420 nan 0.000 0.262 115 P C -0.874 176.484 177.300 0.097 0.000 1.182 115 P CA 0.420 63.557 63.100 0.062 0.000 0.761 115 P CB 0.416 32.131 31.700 0.025 0.000 0.795 116 T N 1.751 116.390 114.554 0.141 0.000 2.912 116 T HA 0.701 5.074 4.350 0.038 0.000 0.299 116 T C -0.813 174.018 174.700 0.218 0.000 1.052 116 T CA -0.478 61.715 62.100 0.154 0.000 0.996 116 T CB 1.915 70.858 68.868 0.125 0.000 1.070 116 T HN 0.329 nan 8.240 nan 0.000 0.465 117 A N 2.146 125.082 122.820 0.193 0.000 2.374 117 A HA 0.866 5.209 4.320 0.038 0.000 0.317 117 A C -1.219 176.479 177.584 0.190 0.000 1.094 117 A CA -0.701 51.460 52.037 0.208 0.000 0.765 117 A CB 1.166 20.292 19.000 0.211 0.000 1.268 117 A HN 0.708 nan 8.150 nan 0.000 0.438 118 L N 2.388 123.765 121.223 0.257 0.000 2.289 118 L HA 0.711 5.074 4.340 0.038 0.000 0.285 118 L C -0.948 176.165 176.870 0.405 0.000 1.049 118 L CA -0.100 54.944 54.840 0.341 0.000 0.804 118 L CB 1.569 43.860 42.059 0.387 0.000 1.195 118 L HN 0.406 nan 8.230 nan 0.000 0.428 119 V N 5.163 125.245 119.914 0.280 0.000 2.531 119 V HA 0.379 4.522 4.120 0.038 0.000 0.301 119 V C -0.483 175.505 176.094 -0.176 0.000 1.034 119 V CA -0.599 61.739 62.300 0.064 0.000 0.865 119 V CB 1.604 33.393 31.823 -0.057 0.000 0.995 119 V HN 0.808 nan 8.190 nan 0.000 0.424 120 Q N 4.953 124.562 119.800 -0.318 0.000 2.430 120 Q HA 0.344 4.707 4.340 0.038 0.000 0.245 120 Q C -0.136 175.633 176.000 -0.384 0.000 1.021 120 Q CA -0.105 55.262 55.803 -0.727 0.000 0.867 120 Q CB 0.684 29.159 28.738 -0.438 0.000 1.210 120 Q HN 0.862 nan 8.270 nan 0.000 0.487 121 N N 2.653 121.158 118.700 -0.324 0.000 2.434 121 N HA 0.116 4.879 4.740 0.038 0.000 0.266 121 N C -0.626 174.812 175.510 -0.119 0.000 1.223 121 N CA -0.115 52.834 53.050 -0.170 0.000 0.972 121 N CB 0.491 38.916 38.487 -0.102 0.000 1.207 121 N HN 0.631 nan 8.380 nan 0.000 0.525 122 K N 0.477 120.829 120.400 -0.080 0.000 3.192 122 K HA -0.179 4.164 4.320 0.038 0.000 0.278 122 K C 0.482 177.051 176.600 -0.051 0.000 1.164 122 K CA 0.061 56.319 56.287 -0.048 0.000 0.816 122 K CB -1.527 30.970 32.500 -0.006 0.000 1.256 122 K HN 0.512 nan 8.250 nan 0.000 0.497 123 I N 2.215 122.741 120.570 -0.074 0.000 2.916 123 I HA -0.179 4.014 4.170 0.038 0.000 0.267 123 I C 2.006 178.093 176.117 -0.049 0.000 1.263 123 I CA 1.560 62.823 61.300 -0.061 0.000 1.471 123 I CB -0.042 37.910 38.000 -0.080 0.000 1.089 123 I HN 0.270 nan 8.210 nan 0.000 0.468 124 D N 0.325 120.691 120.400 -0.057 0.000 2.310 124 D HA -0.181 4.482 4.640 0.038 0.000 0.212 124 D C 1.106 177.390 176.300 -0.027 0.000 0.965 124 D CA 0.835 54.806 54.000 -0.049 0.000 0.879 124 D CB -0.255 40.503 40.800 -0.069 0.000 0.921 124 D HN 0.374 nan 8.370 nan 0.000 0.510 125 L N 0.969 122.182 121.223 -0.017 0.000 3.084 125 L HA 0.211 4.574 4.340 0.038 0.000 0.238 125 L C 1.336 178.208 176.870 0.003 0.000 1.327 125 L CA -0.437 54.402 54.840 -0.000 0.000 1.094 125 L CB 0.544 42.611 42.059 0.013 0.000 1.477 125 L HN -0.098 nan 8.230 nan 0.000 0.514 126 L N -0.017 121.203 121.223 -0.004 0.000 2.217 126 L HA -0.078 4.285 4.340 0.038 0.000 0.211 126 L C 1.891 178.763 176.870 0.004 0.000 1.107 126 L CA 1.697 56.536 54.840 -0.001 0.000 0.783 126 L CB -0.270 41.785 42.059 -0.007 0.000 0.919 126 L HN 0.340 nan 8.230 nan 0.000 0.442 127 D N -0.345 120.057 120.400 0.003 0.000 2.264 127 D HA -0.116 4.547 4.640 0.038 0.000 0.208 127 D C 0.457 176.762 176.300 0.009 0.000 0.966 127 D CA 0.991 54.995 54.000 0.005 0.000 0.864 127 D CB 0.112 40.915 40.800 0.005 0.000 0.933 127 D HN 0.455 nan 8.370 nan 0.000 0.499 128 D N -0.387 120.021 120.400 0.013 0.000 2.501 128 D HA 0.027 4.690 4.640 0.038 0.000 0.226 128 D C -0.009 176.304 176.300 0.021 0.000 1.198 128 D CA -0.066 53.945 54.000 0.018 0.000 0.830 128 D CB 0.400 41.214 40.800 0.023 0.000 1.014 128 D HN -0.186 nan 8.370 nan 0.000 0.496 129 S N -0.370 115.340 115.700 0.017 0.000 2.549 129 S HA 0.006 4.499 4.470 0.038 0.000 0.286 129 S C 1.133 175.739 174.600 0.010 0.000 1.314 129 S CA -0.314 57.897 58.200 0.018 0.000 1.062 129 S CB 0.442 63.650 63.200 0.013 0.000 0.865 129 S HN 0.392 nan 8.310 nan 0.000 0.498 130 C N 5.043 124.351 119.300 0.013 0.000 2.906 130 C HA 0.473 4.956 4.460 0.038 0.000 0.274 130 C C 0.015 174.968 174.990 -0.061 0.000 1.257 130 C CA -0.585 58.432 59.018 -0.002 0.000 1.695 130 C CB -1.649 26.109 27.740 0.029 0.000 1.958 130 C HN 0.712 nan 8.230 nan 0.000 0.619 131 I N 1.048 121.562 120.570 -0.094 0.000 2.466 131 I HA 0.464 4.657 4.170 0.038 0.000 0.289 131 I C 0.324 176.350 176.117 -0.152 0.000 1.026 131 I CA 0.050 61.203 61.300 -0.244 0.000 1.078 131 I CB 0.890 38.636 38.000 -0.422 0.000 1.249 131 I HN 0.004 nan 8.210 nan 0.000 0.429 132 K N 3.471 123.777 120.400 -0.157 0.000 2.202 132 K HA 0.313 4.656 4.320 0.038 0.000 0.264 132 K C 0.549 177.108 176.600 -0.067 0.000 1.010 132 K CA -0.050 56.188 56.287 -0.082 0.000 0.940 132 K CB -0.244 32.218 32.500 -0.063 0.000 0.983 132 K HN 0.787 nan 8.250 nan 0.000 0.475 133 N N 0.687 119.382 118.700 -0.008 0.000 2.061 133 N HA -0.200 4.563 4.740 0.038 0.000 0.193 133 N C 2.264 177.784 175.510 0.017 0.000 1.030 133 N CA 1.788 54.860 53.050 0.037 0.000 0.856 133 N CB 0.035 38.552 38.487 0.050 0.000 1.023 133 N HN 0.867 nan 8.380 nan 0.000 0.424 134 E N 1.750 121.947 120.200 -0.005 0.000 2.153 134 E HA -0.209 4.164 4.350 0.038 0.000 0.194 134 E C 1.691 178.278 176.600 -0.022 0.000 0.988 134 E CA 1.317 57.712 56.400 -0.009 0.000 0.811 134 E CB -0.724 28.972 29.700 -0.008 0.000 0.746 134 E HN 0.546 nan 8.360 nan 0.000 0.466 135 E N -0.306 119.865 120.200 -0.049 0.000 2.047 135 E HA -0.023 4.350 4.350 0.038 0.000 0.191 135 E C 2.546 179.147 176.600 0.001 0.000 0.987 135 E CA 0.855 57.229 56.400 -0.042 0.000 0.799 135 E CB -0.188 29.404 29.700 -0.179 0.000 0.752 135 E HN 0.544 nan 8.360 nan 0.000 0.449 136 A N 1.407 124.160 122.820 -0.111 0.000 1.933 136 A HA -0.229 4.114 4.320 0.038 0.000 0.218 136 A C 1.904 179.284 177.584 -0.340 0.000 1.175 136 A CA 1.471 53.436 52.037 -0.120 0.000 0.628 136 A CB -0.383 18.631 19.000 0.024 0.000 0.814 136 A HN 0.164 nan 8.150 nan 0.000 0.444 137 E N -0.677 119.413 120.200 -0.184 0.000 2.072 137 E HA -0.074 4.299 4.350 0.038 0.000 0.191 137 E C 2.145 178.682 176.600 -0.105 0.000 0.985 137 E CA 0.670 56.985 56.400 -0.142 0.000 0.801 137 E CB -0.369 29.323 29.700 -0.013 0.000 0.750 137 E HN 0.600 nan 8.360 nan 0.000 0.452 138 G N 1.474 110.239 108.800 -0.058 0.000 2.442 138 G HA2 -0.263 3.720 3.960 0.038 0.000 0.219 138 G HA3 -0.263 3.720 3.960 0.038 0.000 0.219 138 G C 1.549 176.417 174.900 -0.053 0.000 1.141 138 G CA 0.584 45.663 45.100 -0.035 0.000 0.763 138 G HN 0.126 nan 8.290 nan 0.000 0.554 139 L N 1.285 122.469 121.223 -0.065 0.000 2.027 139 L HA 0.206 4.569 4.340 0.038 0.000 0.206 139 L C 3.110 179.906 176.870 -0.124 0.000 1.074 139 L CA 2.101 56.871 54.840 -0.116 0.000 0.745 139 L CB -0.821 41.134 42.059 -0.173 0.000 0.898 139 L HN 0.231 nan 8.230 nan 0.000 0.433 140 A N -0.395 122.317 122.820 -0.180 0.000 1.883 140 A HA -0.311 4.032 4.320 0.038 0.000 0.217 140 A C 2.459 180.013 177.584 -0.051 0.000 1.186 140 A CA 2.213 54.176 52.037 -0.123 0.000 0.624 140 A CB -0.727 18.169 19.000 -0.173 0.000 0.822 140 A HN 0.527 nan 8.150 nan 0.000 0.444 141 K N -0.636 119.733 120.400 -0.052 0.000 2.032 141 K HA -0.182 4.161 4.320 0.038 0.000 0.209 141 K C 2.330 178.917 176.600 -0.023 0.000 1.048 141 K CA 1.538 57.809 56.287 -0.026 0.000 0.927 141 K CB -0.231 32.255 32.500 -0.024 0.000 0.712 141 K HN 0.407 nan 8.250 nan 0.000 0.441 142 R N 0.249 120.728 120.500 -0.035 0.000 2.081 142 R HA -0.062 4.301 4.340 0.038 0.000 0.235 142 R C 2.204 178.488 176.300 -0.026 0.000 1.131 142 R CA 1.425 57.505 56.100 -0.033 0.000 0.960 142 R CB -0.192 30.079 30.300 -0.048 0.000 0.856 142 R HN 0.298 nan 8.270 nan 0.000 0.436 143 L N 0.507 121.714 121.223 -0.026 0.000 2.591 143 L HA 0.070 4.433 4.340 0.038 0.000 0.228 143 L C 0.098 176.975 176.870 0.013 0.000 1.133 143 L CA 0.175 55.011 54.840 -0.008 0.000 0.880 143 L CB -0.101 41.954 42.059 -0.006 0.000 1.033 143 L HN 0.102 nan 8.230 nan 0.000 0.450 144 K N 1.422 121.829 120.400 0.011 0.000 3.653 144 K HA -0.159 4.184 4.320 0.038 0.000 0.275 144 K C -0.845 175.785 176.600 0.049 0.000 0.962 144 K CA 0.437 56.739 56.287 0.025 0.000 0.773 144 K CB -1.497 31.018 32.500 0.025 0.000 1.463 144 K HN 0.274 nan 8.250 nan 0.000 0.450 145 L N 0.386 121.641 121.223 0.053 0.000 2.381 145 L HA 0.456 4.819 4.340 0.038 0.000 0.268 145 L C 0.296 177.209 176.870 0.072 0.000 0.997 145 L CA -1.274 53.618 54.840 0.086 0.000 0.818 145 L CB 1.846 43.968 42.059 0.105 0.000 1.310 145 L HN 0.144 nan 8.230 nan 0.000 0.416 146 R N 1.742 122.269 120.500 0.046 0.000 2.522 146 R HA 0.173 4.536 4.340 0.038 0.000 0.284 146 R C -1.297 174.973 176.300 -0.050 0.000 1.032 146 R CA 0.344 56.366 56.100 -0.131 0.000 1.049 146 R CB 0.203 30.232 30.300 -0.451 0.000 0.956 146 R HN 0.374 nan 8.270 nan 0.000 0.422 147 F N 5.557 125.303 119.950 -0.339 0.000 2.507 147 F HA 0.441 4.989 4.527 0.035 0.000 0.325 147 F C -1.718 173.844 175.800 -0.397 0.000 1.116 147 F CA -1.203 56.675 58.000 -0.204 0.000 0.930 147 F CB 0.993 39.951 39.000 -0.070 0.000 1.146 147 F HN 0.514 nan 8.300 nan 0.000 0.447 148 Y N 4.143 124.045 120.300 -0.663 0.000 2.409 148 Y HA 0.612 5.184 4.550 0.036 0.000 0.343 148 Y C -0.312 175.075 175.900 -0.855 0.000 0.973 148 Y CA -0.925 56.778 58.100 -0.663 0.000 1.064 148 Y CB 1.644 39.877 38.460 -0.378 0.000 1.207 148 Y HN 0.408 nan 8.280 nan 0.000 0.452 149 R N 1.561 121.747 120.500 -0.523 0.000 2.207 149 R HA 0.562 4.925 4.340 0.038 0.000 0.334 149 R C -0.885 175.297 176.300 -0.197 0.000 1.013 149 R CA -0.189 55.696 56.100 -0.359 0.000 0.858 149 R CB 0.906 31.042 30.300 -0.273 0.000 1.094 149 R HN 0.562 nan 8.270 nan 0.000 0.457 150 T N 0.693 115.138 114.554 -0.182 0.000 2.893 150 T HA 0.438 4.811 4.350 0.038 0.000 0.291 150 T C -0.908 173.713 174.700 -0.131 0.000 1.028 150 T CA -0.682 61.329 62.100 -0.147 0.000 0.995 150 T CB 1.810 70.581 68.868 -0.162 0.000 1.051 150 T HN 0.316 nan 8.240 nan 0.000 0.470 151 S N 1.981 117.607 115.700 -0.124 0.000 2.733 151 S HA 0.347 4.840 4.470 0.038 0.000 0.307 151 S C 1.124 175.624 174.600 -0.167 0.000 1.127 151 S CA -0.693 57.423 58.200 -0.141 0.000 1.097 151 S CB 0.479 63.594 63.200 -0.140 0.000 1.003 151 S HN 0.468 nan 8.310 nan 0.000 0.477 152 V N 6.187 126.004 119.914 -0.162 0.000 2.343 152 V HA -0.135 4.008 4.120 0.038 0.000 0.247 152 V C 2.653 178.469 176.094 -0.463 0.000 1.051 152 V CA 2.092 64.295 62.300 -0.162 0.000 1.036 152 V CB -0.547 31.276 31.823 -0.001 0.000 0.654 152 V HN 0.863 nan 8.190 nan 0.000 0.451 153 K N 0.146 120.077 120.400 -0.783 0.000 2.020 153 K HA -0.225 4.118 4.320 0.038 0.000 0.212 153 K C 1.771 177.975 176.600 -0.661 0.000 1.050 153 K CA 1.831 57.311 56.287 -1.344 0.000 0.929 153 K CB -0.058 31.934 32.500 -0.846 0.000 0.714 153 K HN 0.382 nan 8.250 nan 0.000 0.443 154 E N 0.759 120.743 120.200 -0.359 0.000 2.465 154 E HA -0.045 4.328 4.350 0.038 0.000 0.191 154 E C -0.453 176.062 176.600 -0.142 0.000 1.053 154 E CA 0.198 56.476 56.400 -0.203 0.000 0.869 154 E CB 0.046 29.661 29.700 -0.142 0.000 0.977 154 E HN 0.340 nan 8.360 nan 0.000 0.483 155 D N 0.628 120.937 120.400 -0.152 0.000 2.697 155 D HA -0.196 4.467 4.640 0.038 0.000 0.238 155 D C -1.113 175.153 176.300 -0.056 0.000 1.152 155 D CA 0.417 54.373 54.000 -0.074 0.000 0.666 155 D CB -1.316 39.463 40.800 -0.035 0.000 1.037 155 D HN 0.173 nan 8.370 nan 0.000 0.423 156 L N 1.197 122.374 121.223 -0.077 0.000 2.305 156 L HA 0.403 4.766 4.340 0.038 0.000 0.284 156 L C 0.779 177.603 176.870 -0.077 0.000 1.013 156 L CA -0.998 53.802 54.840 -0.067 0.000 0.819 156 L CB 1.514 43.528 42.059 -0.075 0.000 1.227 156 L HN 0.030 nan 8.230 nan 0.000 0.417 157 N N 2.004 120.665 118.700 -0.066 0.000 2.727 157 N HA -0.144 4.619 4.740 0.038 0.000 0.251 157 N C 0.361 175.753 175.510 -0.196 0.000 1.040 157 N CA 0.503 53.486 53.050 -0.112 0.000 0.712 157 N CB -0.715 37.733 38.487 -0.065 0.000 0.912 157 N HN 0.399 nan 8.380 nan 0.000 0.545 158 V N -1.118 118.728 119.914 -0.113 0.000 2.735 158 V HA 0.042 4.185 4.120 0.038 0.000 0.234 158 V C 1.869 177.935 176.094 -0.047 0.000 1.121 158 V CA 1.243 63.499 62.300 -0.074 0.000 1.160 158 V CB -0.315 31.559 31.823 0.086 0.000 0.908 158 V HN 0.340 nan 8.190 nan 0.000 0.495 159 S N 0.306 116.079 115.700 0.123 0.000 2.383 159 S HA -0.224 4.269 4.470 0.038 0.000 0.229 159 S C 1.883 176.518 174.600 0.058 0.000 1.030 159 S CA 1.772 60.127 58.200 0.259 0.000 1.002 159 S CB -0.245 63.138 63.200 0.305 0.000 0.829 159 S HN 0.617 nan 8.310 nan 0.000 0.467 160 E N 0.814 120.973 120.200 -0.068 0.000 2.118 160 E HA -0.097 4.276 4.350 0.038 0.000 0.195 160 E C 2.068 178.491 176.600 -0.296 0.000 0.992 160 E CA 0.939 57.272 56.400 -0.110 0.000 0.804 160 E CB -0.391 29.260 29.700 -0.082 0.000 0.741 160 E HN 0.296 nan 8.360 nan 0.000 0.458 161 V N 0.203 119.709 119.914 -0.681 0.000 2.295 161 V HA -0.243 3.900 4.120 0.038 0.000 0.246 161 V C 1.867 177.643 176.094 -0.530 0.000 1.049 161 V CA 1.826 63.584 62.300 -0.903 0.000 1.024 161 V CB -0.594 30.519 31.823 -1.185 0.000 0.648 161 V HN 0.232 nan 8.190 nan 0.000 0.447 162 F N 0.384 120.147 119.950 -0.312 0.000 2.259 162 F HA -0.088 4.462 4.527 0.038 0.000 0.298 162 F C 2.402 178.150 175.800 -0.087 0.000 1.088 162 F CA 1.557 59.389 58.000 -0.280 0.000 1.358 162 F CB -0.392 38.184 39.000 -0.706 0.000 1.040 162 F HN 0.063 nan 8.300 nan 0.000 0.505 163 K N 0.417 120.887 120.400 0.116 0.000 2.026 163 K HA -0.253 4.090 4.320 0.038 0.000 0.208 163 K C 2.058 178.736 176.600 0.131 0.000 1.048 163 K CA 1.605 57.975 56.287 0.139 0.000 0.929 163 K CB -1.097 31.488 32.500 0.141 0.000 0.713 163 K HN 0.320 nan 8.250 nan 0.000 0.439 164 Y N 0.838 121.150 120.300 0.021 0.000 2.128 164 Y HA -0.195 4.378 4.550 0.039 0.000 0.284 164 Y C 1.617 177.550 175.900 0.055 0.000 1.154 164 Y CA 2.062 60.196 58.100 0.056 0.000 1.149 164 Y CB -0.226 38.302 38.460 0.113 0.000 0.976 164 Y HN 0.056 nan 8.280 nan 0.000 0.505 165 L N -0.291 120.942 121.223 0.016 0.000 2.093 165 L HA -0.174 4.189 4.340 0.038 0.000 0.208 165 L C 2.822 179.677 176.870 -0.025 0.000 1.085 165 L CA 0.993 55.804 54.840 -0.049 0.000 0.755 165 L CB -0.988 41.110 42.059 0.065 0.000 0.904 165 L HN 0.372 nan 8.230 nan 0.000 0.435 166 A N 0.095 122.935 122.820 0.032 0.000 1.877 166 A HA -0.230 4.113 4.320 0.038 0.000 0.216 166 A C 2.162 179.775 177.584 0.048 0.000 1.186 166 A CA 1.710 53.782 52.037 0.058 0.000 0.620 166 A CB -0.443 18.606 19.000 0.082 0.000 0.822 166 A HN 0.436 nan 8.150 nan 0.000 0.443 167 E N -0.386 119.810 120.200 -0.007 0.000 2.110 167 E HA -0.167 4.206 4.350 0.038 0.000 0.193 167 E C 1.888 178.440 176.600 -0.081 0.000 0.988 167 E CA 1.054 57.435 56.400 -0.032 0.000 0.804 167 E CB -0.044 29.636 29.700 -0.033 0.000 0.745 167 E HN 0.344 nan 8.360 nan 0.000 0.458 168 K N 0.073 120.370 120.400 -0.171 0.000 2.155 168 K HA -0.143 4.200 4.320 0.038 0.000 0.203 168 K C 1.984 178.547 176.600 -0.061 0.000 1.052 168 K CA 1.094 57.275 56.287 -0.175 0.000 0.948 168 K CB -0.409 31.901 32.500 -0.318 0.000 0.728 168 K HN 0.272 nan 8.250 nan 0.000 0.448 169 H N 0.938 119.956 119.070 -0.087 0.000 2.353 169 H HA 0.005 4.584 4.556 0.038 0.000 0.300 169 H C 1.882 177.187 175.328 -0.038 0.000 1.090 169 H CA 1.567 57.585 56.048 -0.049 0.000 1.327 169 H CB -0.097 29.646 29.762 -0.032 0.000 1.383 169 H HN 0.013 nan 8.280 nan 0.000 0.508 170 L N -0.745 120.444 121.223 -0.058 0.000 2.240 170 L HA 0.033 4.396 4.340 0.038 0.000 0.211 170 L C 1.230 178.037 176.870 -0.105 0.000 1.106 170 L CA 0.776 55.560 54.840 -0.093 0.000 0.793 170 L CB 0.095 42.160 42.059 0.010 0.000 0.927 170 L HN 0.420 nan 8.230 nan 0.000 0.446 171 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 171 Q HA 0.000 4.363 4.340 0.038 0.000 0.214 171 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 171 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481