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 3gtv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 T N 0.696 115.286 114.554 0.061 0.000 2.903 2 T HA 0.399 4.750 4.350 0.001 0.000 0.314 2 T C -0.013 174.741 174.700 0.090 0.000 1.078 2 T CA 0.489 62.626 62.100 0.060 0.000 1.114 2 T CB 0.980 69.876 68.868 0.047 0.000 0.987 2 T HN 0.491 nan 8.240 nan 0.000 0.548 3 K N -0.033 120.417 120.400 0.083 0.000 2.523 3 K HA 0.664 4.985 4.320 0.001 0.000 0.257 3 K C -1.394 175.254 176.600 0.080 0.000 0.932 3 K CA -0.657 55.698 56.287 0.114 0.000 0.812 3 K CB 1.958 34.526 32.500 0.114 0.000 1.326 3 K HN 0.792 nan 8.250 nan 0.000 0.433 4 A N 1.580 124.470 122.820 0.116 0.000 2.593 4 A HA 0.848 5.168 4.320 0.001 0.000 0.290 4 A C -1.767 175.932 177.584 0.192 0.000 1.126 4 A CA -0.677 51.406 52.037 0.076 0.000 0.695 4 A CB 2.004 20.949 19.000 -0.091 0.000 1.290 4 A HN 0.420 nan 8.150 nan 0.000 0.414 5 V N -0.992 119.005 119.914 0.137 0.000 3.087 5 V HA 0.688 4.809 4.120 0.001 0.000 0.306 5 V C -1.523 174.662 176.094 0.151 0.000 1.187 5 V CA -0.270 62.115 62.300 0.142 0.000 0.999 5 V CB 1.872 33.709 31.823 0.023 0.000 1.049 5 V HN 1.672 nan 8.190 nan 0.000 0.431 6 C N 5.120 124.517 119.300 0.162 0.000 2.642 6 C HA 0.745 5.205 4.460 0.001 0.000 0.344 6 C C -0.954 174.065 174.990 0.049 0.000 1.110 6 C CA -0.347 58.748 59.018 0.129 0.000 1.298 6 C CB 0.840 28.742 27.740 0.270 0.000 1.827 6 C HN 0.783 nan 8.230 nan 0.000 0.467 7 V N 7.563 127.489 119.914 0.021 0.000 2.350 7 V HA 0.384 4.505 4.120 0.001 0.000 0.276 7 V C 0.006 176.101 176.094 0.002 0.000 1.028 7 V CA -0.229 62.072 62.300 0.002 0.000 0.860 7 V CB 1.220 33.039 31.823 -0.006 0.000 0.990 7 V HN 0.725 nan 8.190 nan 0.000 0.453 8 L N 6.117 127.341 121.223 0.002 0.000 2.265 8 L HA 0.568 4.908 4.340 0.001 0.000 0.288 8 L C 0.134 176.994 176.870 -0.015 0.000 1.058 8 L CA -0.116 54.723 54.840 -0.003 0.000 0.809 8 L CB 0.555 42.622 42.059 0.014 0.000 1.179 8 L HN 0.563 nan 8.230 nan 0.000 0.429 9 K N 1.715 122.102 120.400 -0.022 0.000 2.482 9 K HA 0.884 5.205 4.320 0.001 0.000 0.257 9 K C -0.276 176.307 176.600 -0.028 0.000 0.969 9 K CA -0.793 55.480 56.287 -0.023 0.000 0.842 9 K CB 2.664 35.153 32.500 -0.019 0.000 1.359 9 K HN 0.692 nan 8.250 nan 0.000 0.441 10 G N -0.234 108.551 108.800 -0.025 0.000 2.634 10 G HA2 0.147 4.108 3.960 0.001 0.000 0.309 10 G HA3 0.147 4.108 3.960 0.001 0.000 0.309 10 G C -1.007 173.883 174.900 -0.017 0.000 1.299 10 G CA -0.477 44.608 45.100 -0.025 0.000 0.798 10 G HN 0.505 nan 8.290 nan 0.000 0.490 11 D N -0.120 120.273 120.400 -0.013 0.000 2.339 11 D HA 0.254 4.895 4.640 0.001 0.000 0.217 11 D C 1.203 177.500 176.300 -0.005 0.000 1.050 11 D CA 0.833 54.828 54.000 -0.008 0.000 0.856 11 D CB 1.102 41.899 40.800 -0.004 0.000 0.922 11 D HN 0.489 nan 8.370 nan 0.000 0.518 12 G N 0.912 109.709 108.800 -0.007 0.000 3.211 12 G HA2 0.358 4.319 3.960 0.001 0.000 0.167 12 G HA3 0.358 4.319 3.960 0.001 0.000 0.167 12 G C -1.728 173.166 174.900 -0.009 0.000 1.212 12 G CA -0.523 44.574 45.100 -0.004 0.000 0.928 12 G HN -0.127 nan 8.290 nan 0.000 0.607 13 P HA 0.187 nan 4.420 nan 0.000 0.235 13 P C 0.242 177.527 177.300 -0.024 0.000 1.177 13 P CA 0.028 63.119 63.100 -0.015 0.000 0.785 13 P CB 0.207 31.900 31.700 -0.012 0.000 0.885 14 V N 2.898 122.794 119.914 -0.029 0.000 2.470 14 V HA 0.162 4.282 4.120 0.001 0.000 0.276 14 V C 0.438 176.510 176.094 -0.037 0.000 1.040 14 V CA 0.201 62.475 62.300 -0.044 0.000 1.008 14 V CB -0.186 31.605 31.823 -0.054 0.000 0.990 14 V HN 0.265 nan 8.190 nan 0.000 0.477 15 Q N 3.917 123.693 119.800 -0.040 0.000 2.435 15 Q HA 0.847 5.188 4.340 0.001 0.000 0.282 15 Q C -0.531 175.447 176.000 -0.036 0.000 1.020 15 Q CA -0.898 54.885 55.803 -0.032 0.000 0.820 15 Q CB 2.772 31.495 28.738 -0.026 0.000 1.436 15 Q HN 0.762 nan 8.270 nan 0.000 0.395 16 G N 0.587 109.370 108.800 -0.029 0.000 2.550 16 G HA2 0.597 4.557 3.960 0.001 0.000 0.293 16 G HA3 0.597 4.557 3.960 0.001 0.000 0.293 16 G C -1.750 173.129 174.900 -0.034 0.000 1.402 16 G CA -0.857 44.221 45.100 -0.037 0.000 0.784 16 G HN 0.549 nan 8.290 nan 0.000 0.482 17 I N 0.819 121.354 120.570 -0.057 0.000 2.499 17 I HA 0.421 4.592 4.170 0.001 0.000 0.288 17 I C -0.871 175.157 176.117 -0.147 0.000 1.048 17 I CA -0.819 60.434 61.300 -0.078 0.000 1.062 17 I CB 2.057 40.010 38.000 -0.079 0.000 1.238 17 I HN 0.144 nan 8.210 nan 0.000 0.426 18 I N 5.506 125.977 120.570 -0.166 0.000 2.406 18 I HA 0.379 4.549 4.170 0.001 0.000 0.290 18 I C -0.377 175.409 176.117 -0.552 0.000 0.999 18 I CA -0.578 60.511 61.300 -0.351 0.000 1.124 18 I CB 1.588 39.451 38.000 -0.227 0.000 1.289 18 I HN 0.554 nan 8.210 nan 0.000 0.441 19 N N 5.882 124.007 118.700 -0.957 0.000 2.456 19 N HA 0.614 5.355 4.740 0.001 0.000 0.296 19 N C -1.232 173.577 175.510 -1.170 0.000 1.102 19 N CA -0.279 52.099 53.050 -1.120 0.000 0.924 19 N CB 2.248 39.568 38.487 -1.945 0.000 1.186 19 N HN 0.223 nan 8.380 nan 0.000 0.492 20 F N 0.043 119.753 119.950 -0.401 0.000 2.576 20 F HA 0.425 4.953 4.527 0.002 0.000 0.313 20 F C 0.364 176.206 175.800 0.069 0.000 1.078 20 F CA -0.779 57.169 58.000 -0.087 0.000 0.921 20 F CB 2.077 41.059 39.000 -0.031 0.000 1.232 20 F HN 0.299 nan 8.300 nan 0.000 0.459 21 E N 1.812 122.255 120.200 0.405 0.000 2.304 21 E HA 0.281 4.632 4.350 0.001 0.000 0.277 21 E C -1.885 174.859 176.600 0.240 0.000 0.898 21 E CA -0.679 55.923 56.400 0.337 0.000 0.764 21 E CB 2.244 32.210 29.700 0.443 0.000 1.216 21 E HN 0.753 nan 8.360 nan 0.000 0.419 22 Q N 4.735 124.637 119.800 0.170 0.000 2.414 22 Q HA 0.226 4.566 4.340 0.001 0.000 0.256 22 Q C 0.039 176.094 176.000 0.092 0.000 0.974 22 Q CA -0.641 55.237 55.803 0.125 0.000 0.723 22 Q CB 0.946 29.750 28.738 0.110 0.000 1.281 22 Q HN 0.424 nan 8.270 nan 0.000 0.470 23 K N 1.122 121.569 120.400 0.079 0.000 2.002 23 K HA -0.026 4.295 4.320 0.001 0.000 0.209 23 K C 0.051 176.679 176.600 0.047 0.000 1.048 23 K CA 1.286 57.608 56.287 0.057 0.000 0.930 23 K CB 0.267 32.794 32.500 0.045 0.000 0.714 23 K HN 0.567 nan 8.250 nan 0.000 0.438 24 E N 0.552 120.779 120.200 0.045 0.000 2.191 24 E HA 0.077 4.428 4.350 0.001 0.000 0.278 24 E C 1.020 177.643 176.600 0.038 0.000 0.972 24 E CA -0.133 56.289 56.400 0.036 0.000 0.804 24 E CB 1.695 31.413 29.700 0.031 0.000 1.110 24 E HN 0.076 nan 8.360 nan 0.000 0.394 25 S N 3.497 119.216 115.700 0.030 0.000 2.380 25 S HA -0.236 4.235 4.470 0.001 0.000 0.229 25 S C 0.805 175.423 174.600 0.030 0.000 1.050 25 S CA 1.401 59.618 58.200 0.028 0.000 1.100 25 S CB -0.107 63.105 63.200 0.019 0.000 0.984 25 S HN 0.466 nan 8.310 nan 0.000 0.434 26 N N 2.131 120.845 118.700 0.024 0.000 2.635 26 N HA 0.413 5.154 4.740 0.001 0.000 0.307 26 N C 0.043 175.571 175.510 0.031 0.000 1.433 26 N CA 0.403 53.467 53.050 0.024 0.000 0.973 26 N CB 0.814 39.304 38.487 0.006 0.000 1.304 26 N HN 0.586 nan 8.380 nan 0.000 0.507 27 G N 0.425 109.250 108.800 0.041 0.000 2.887 27 G HA2 0.545 4.505 3.960 0.001 0.000 0.277 27 G HA3 0.545 4.505 3.960 0.001 0.000 0.277 27 G C -2.823 172.115 174.900 0.062 0.000 1.346 27 G CA -1.341 43.786 45.100 0.045 0.000 1.058 27 G HN -0.077 nan 8.290 nan 0.000 0.535 28 P HA 0.239 nan 4.420 nan 0.000 0.266 28 P C -0.494 176.869 177.300 0.105 0.000 1.195 28 P CA -0.205 62.942 63.100 0.079 0.000 0.768 28 P CB 0.991 32.731 31.700 0.067 0.000 0.838 29 V N 3.684 123.677 119.914 0.132 0.000 2.370 29 V HA 0.283 4.404 4.120 0.001 0.000 0.283 29 V C 0.503 176.716 176.094 0.199 0.000 1.023 29 V CA -0.598 61.809 62.300 0.179 0.000 0.857 29 V CB 1.152 33.098 31.823 0.206 0.000 0.985 29 V HN 0.444 nan 8.190 nan 0.000 0.443 30 K N 3.869 124.407 120.400 0.230 0.000 2.201 30 K HA 0.630 4.950 4.320 0.001 0.000 0.278 30 K C -1.348 175.457 176.600 0.342 0.000 1.027 30 K CA -0.352 56.087 56.287 0.253 0.000 0.909 30 K CB 1.523 34.150 32.500 0.213 0.000 1.062 30 K HN 0.513 nan 8.250 nan 0.000 0.465 31 V N 5.923 125.992 119.914 0.258 0.000 2.444 31 V HA 0.496 4.617 4.120 0.001 0.000 0.294 31 V C -1.030 175.154 176.094 0.150 0.000 1.022 31 V CA -0.675 61.656 62.300 0.051 0.000 0.850 31 V CB 0.592 32.427 31.823 0.020 0.000 0.992 31 V HN 0.936 nan 8.190 nan 0.000 0.426 32 W N 3.710 124.888 121.300 -0.204 0.000 3.062 32 W HA 0.968 5.628 4.660 0.001 0.000 0.336 32 W C -0.068 176.353 176.519 -0.163 0.000 1.224 32 W CA -0.197 57.058 57.345 -0.149 0.000 1.159 32 W CB 1.502 30.906 29.460 -0.093 0.000 1.454 32 W HN 1.001 nan 8.180 nan 0.000 0.569 33 G N 0.720 109.496 108.800 -0.039 0.000 2.350 33 G HA2 0.509 4.469 3.960 0.001 0.000 0.276 33 G HA3 0.509 4.469 3.960 0.001 0.000 0.276 33 G C -1.167 173.690 174.900 -0.073 0.000 1.313 33 G CA -0.245 44.773 45.100 -0.136 0.000 0.903 33 G HN 1.678 nan 8.290 nan 0.000 0.490 34 S N -1.346 114.300 115.700 -0.090 0.000 2.588 34 S HA 0.851 5.322 4.470 0.001 0.000 0.275 34 S C -1.037 173.507 174.600 -0.093 0.000 1.130 34 S CA -0.774 57.374 58.200 -0.086 0.000 0.855 34 S CB 1.974 65.145 63.200 -0.048 0.000 1.116 34 S HN 1.093 nan 8.310 nan 0.000 0.472 35 I N 1.566 122.073 120.570 -0.104 0.000 2.608 35 I HA 0.563 4.734 4.170 0.001 0.000 0.295 35 I C -0.396 175.667 176.117 -0.089 0.000 1.049 35 I CA -0.813 60.429 61.300 -0.097 0.000 1.063 35 I CB 2.413 40.338 38.000 -0.125 0.000 1.248 35 I HN 0.894 nan 8.210 nan 0.000 0.424 36 K N 2.350 122.706 120.400 -0.074 0.000 2.378 36 K HA 0.803 5.124 4.320 0.001 0.000 0.244 36 K C 0.471 177.031 176.600 -0.066 0.000 1.039 36 K CA -0.476 55.773 56.287 -0.064 0.000 0.863 36 K CB 1.976 34.450 32.500 -0.043 0.000 1.326 36 K HN 0.773 nan 8.250 nan 0.000 0.460 37 G N 0.104 108.872 108.800 -0.053 0.000 2.159 37 G HA2 -0.223 3.738 3.960 0.001 0.000 0.256 37 G HA3 -0.223 3.738 3.960 0.001 0.000 0.256 37 G C -0.221 174.643 174.900 -0.059 0.000 0.977 37 G CA 0.309 45.382 45.100 -0.045 0.000 0.652 37 G HN 0.355 nan 8.290 nan 0.000 0.531 38 L N 1.398 122.564 121.223 -0.095 0.000 2.379 38 L HA 0.562 4.902 4.340 0.001 0.000 0.269 38 L C 1.386 178.243 176.870 -0.021 0.000 1.084 38 L CA -0.301 54.447 54.840 -0.152 0.000 0.802 38 L CB 1.170 43.019 42.059 -0.350 0.000 1.175 38 L HN 0.314 nan 8.230 nan 0.000 0.448 39 T N -1.440 113.170 114.554 0.093 0.000 2.884 39 T HA 0.118 4.469 4.350 0.001 0.000 0.298 39 T C 0.008 174.849 174.700 0.235 0.000 0.998 39 T CA -0.784 61.416 62.100 0.166 0.000 1.124 39 T CB 0.967 69.944 68.868 0.182 0.000 0.931 39 T HN 0.622 nan 8.240 nan 0.000 0.531 40 E N 1.515 121.786 120.200 0.118 0.000 2.568 40 E HA 0.308 4.658 4.350 0.001 0.000 0.262 40 E C 0.848 177.506 176.600 0.097 0.000 0.961 40 E CA 0.989 57.444 56.400 0.091 0.000 0.945 40 E CB -0.535 29.194 29.700 0.047 0.000 0.924 40 E HN 1.145 nan 8.360 nan 0.000 0.467 41 G N 2.513 111.364 108.800 0.086 0.000 2.352 41 G HA2 -0.137 3.824 3.960 0.001 0.000 0.324 41 G HA3 -0.137 3.824 3.960 0.001 0.000 0.324 41 G C -1.061 173.867 174.900 0.045 0.000 1.249 41 G CA -0.494 44.625 45.100 0.031 0.000 1.053 41 G HN 0.555 nan 8.290 nan 0.000 0.492 42 L N 1.337 122.520 121.223 -0.066 0.000 2.307 42 L HA 0.586 4.927 4.340 0.001 0.000 0.282 42 L C -0.024 176.716 176.870 -0.216 0.000 1.051 42 L CA -0.791 54.024 54.840 -0.042 0.000 0.804 42 L CB 1.369 43.416 42.059 -0.021 0.000 1.197 42 L HN 0.586 nan 8.230 nan 0.000 0.431 43 H N 1.649 120.745 119.070 0.042 0.000 2.667 43 H HA 0.226 4.783 4.556 0.001 0.000 0.353 43 H C -0.029 175.364 175.328 0.109 0.000 1.072 43 H CA -0.664 55.433 56.048 0.082 0.000 1.214 43 H CB 2.168 31.970 29.762 0.067 0.000 1.600 43 H HN 0.760 nan 8.280 nan 0.000 0.527 44 G N 1.502 110.455 108.800 0.255 0.000 2.432 44 G HA2 0.182 4.143 3.960 0.001 0.000 0.239 44 G HA3 0.182 4.143 3.960 0.001 0.000 0.239 44 G C -0.969 173.996 174.900 0.108 0.000 1.291 44 G CA 0.134 45.327 45.100 0.154 0.000 0.863 44 G HN 0.406 nan 8.290 nan 0.000 0.560 45 F N 2.533 122.154 119.950 -0.548 0.000 2.828 45 F HA 0.443 4.971 4.527 0.002 0.000 0.355 45 F C -0.571 174.983 175.800 -0.410 0.000 1.200 45 F CA -0.931 56.886 58.000 -0.305 0.000 1.062 45 F CB 1.008 39.938 39.000 -0.115 0.000 1.351 45 F HN 0.601 nan 8.300 nan 0.000 0.504 46 H N 2.884 121.883 119.070 -0.117 0.000 2.768 46 H HA 0.634 5.191 4.556 0.001 0.000 0.371 46 H C -1.047 174.201 175.328 -0.134 0.000 1.151 46 H CA -1.343 54.601 56.048 -0.173 0.000 1.165 46 H CB 2.161 31.681 29.762 -0.404 0.000 1.722 46 H HN 0.196 nan 8.280 nan 0.000 0.543 47 V N 3.357 123.275 119.914 0.006 0.000 2.455 47 V HA 0.077 4.198 4.120 0.001 0.000 0.273 47 V C 0.367 176.502 176.094 0.069 0.000 1.045 47 V CA -0.236 62.083 62.300 0.033 0.000 0.976 47 V CB -0.059 31.784 31.823 0.033 0.000 0.993 47 V HN 0.744 nan 8.190 nan 0.000 0.475 48 H N 2.669 121.722 119.070 -0.028 0.000 2.525 48 H HA 0.257 4.813 4.556 0.002 0.000 0.340 48 H C 0.827 176.064 175.328 -0.151 0.000 1.168 48 H CA -0.514 55.531 56.048 -0.006 0.000 1.247 48 H CB 2.305 32.089 29.762 0.037 0.000 1.568 48 H HN 0.731 nan 8.280 nan 0.000 0.536 49 E N 1.763 121.856 120.200 -0.178 0.000 2.051 49 E HA -0.102 4.249 4.350 0.001 0.000 0.192 49 E C -0.427 175.775 176.600 -0.663 0.000 0.991 49 E CA 1.066 57.133 56.400 -0.555 0.000 0.799 49 E CB 0.261 29.402 29.700 -0.931 0.000 0.748 49 E HN 0.245 nan 8.360 nan 0.000 0.449 50 F N -0.770 119.179 119.950 -0.002 0.000 2.450 50 F HA 0.412 4.939 4.527 0.000 0.000 0.332 50 F C 0.964 176.737 175.800 -0.046 0.000 1.093 50 F CA -0.798 57.181 58.000 -0.035 0.000 1.003 50 F CB 1.613 40.607 39.000 -0.010 0.000 1.151 50 F HN -0.162 nan 8.300 nan 0.000 0.474 51 G N 1.095 109.961 108.800 0.109 0.000 3.581 51 G HA2 0.089 4.050 3.960 0.001 0.000 0.255 51 G HA3 0.089 4.050 3.960 0.001 0.000 0.255 51 G C -0.781 174.147 174.900 0.046 0.000 1.121 51 G CA -0.120 44.999 45.100 0.033 0.000 1.739 51 G HN 0.516 nan 8.290 nan 0.000 0.646 52 D N 0.261 120.709 120.400 0.080 0.000 2.440 52 D HA 0.136 4.777 4.640 0.001 0.000 0.239 52 D C 0.056 176.371 176.300 0.026 0.000 1.084 52 D CA -0.684 53.342 54.000 0.043 0.000 0.843 52 D CB 1.086 41.908 40.800 0.037 0.000 1.097 52 D HN 0.106 nan 8.370 nan 0.000 0.531 53 N N 1.876 120.578 118.700 0.004 0.000 2.328 53 N HA -0.003 4.737 4.740 0.001 0.000 0.247 53 N C 1.293 176.798 175.510 -0.008 0.000 1.165 53 N CA 0.167 53.214 53.050 -0.004 0.000 0.873 53 N CB 0.425 38.905 38.487 -0.011 0.000 1.125 53 N HN 0.357 nan 8.380 nan 0.000 0.513 54 T N -3.430 111.118 114.554 -0.009 0.000 2.833 54 T HA -0.041 4.310 4.350 0.001 0.000 0.269 54 T C 1.167 175.860 174.700 -0.010 0.000 1.054 54 T CA 1.005 63.097 62.100 -0.013 0.000 1.135 54 T CB -0.064 68.791 68.868 -0.020 0.000 0.869 54 T HN 0.140 nan 8.240 nan 0.000 0.466 55 A N 0.586 123.402 122.820 -0.007 0.000 2.855 55 A HA 0.743 5.063 4.320 0.001 0.000 0.301 55 A C 1.128 178.711 177.584 -0.003 0.000 1.076 55 A CA 0.007 52.042 52.037 -0.004 0.000 1.004 55 A CB -0.697 18.302 19.000 -0.001 0.000 1.152 55 A HN 1.191 nan 8.150 nan 0.000 0.531 56 G N -0.939 107.856 108.800 -0.007 0.000 2.593 56 G HA2 -0.290 3.671 3.960 0.001 0.000 0.237 56 G HA3 -0.290 3.671 3.960 0.001 0.000 0.237 56 G C 0.939 175.828 174.900 -0.018 0.000 1.312 56 G CA -0.148 44.944 45.100 -0.013 0.000 0.896 56 G HN 0.833 nan 8.290 nan 0.000 0.574 57 C N 0.064 119.344 119.300 -0.033 0.000 2.432 57 C HA 0.108 4.568 4.460 0.001 0.000 0.282 57 C C 3.121 178.087 174.990 -0.040 0.000 1.388 57 C CA 1.764 60.743 59.018 -0.064 0.000 1.777 57 C CB -1.647 26.028 27.740 -0.108 0.000 1.882 57 C HN 0.866 nan 8.230 nan 0.000 0.520 58 T N 2.063 116.615 114.554 -0.002 0.000 2.720 58 T HA -0.170 4.181 4.350 0.001 0.000 0.268 58 T C 1.904 176.643 174.700 0.065 0.000 1.037 58 T CA 2.181 64.301 62.100 0.034 0.000 1.144 58 T CB -0.409 68.478 68.868 0.033 0.000 0.864 58 T HN 0.770 nan 8.240 nan 0.000 0.444 59 S N 1.791 117.523 115.700 0.053 0.000 2.537 59 S HA 0.106 4.577 4.470 0.001 0.000 0.240 59 S C 2.267 176.967 174.600 0.168 0.000 0.981 59 S CA 0.590 58.837 58.200 0.078 0.000 0.948 59 S CB -0.485 62.733 63.200 0.030 0.000 0.759 59 S HN 0.549 nan 8.310 nan 0.000 0.531 60 A N 1.695 124.599 122.820 0.140 0.000 2.070 60 A HA 0.416 4.737 4.320 0.001 0.000 0.220 60 A C 1.681 179.451 177.584 0.310 0.000 1.159 60 A CA 0.986 53.130 52.037 0.179 0.000 0.656 60 A CB -1.319 17.689 19.000 0.013 0.000 0.800 60 A HN 1.315 nan 8.150 nan 0.000 0.453 61 G N -1.395 107.608 108.800 0.338 0.000 2.593 61 G HA2 -0.140 3.821 3.960 0.001 0.000 0.237 61 G HA3 -0.140 3.821 3.960 0.001 0.000 0.237 61 G C -2.701 172.377 174.900 0.298 0.000 1.312 61 G CA -0.217 45.086 45.100 0.338 0.000 0.896 61 G HN 0.476 nan 8.290 nan 0.000 0.574 62 P HA 0.331 nan 4.420 nan 0.000 0.279 62 P C 0.025 177.222 177.300 -0.171 0.000 1.282 62 P CA -0.429 62.641 63.100 -0.050 0.000 0.788 62 P CB 0.098 31.717 31.700 -0.135 0.000 1.139 63 H N -0.953 117.829 119.070 -0.480 0.000 2.897 63 H HA 0.006 4.562 4.556 0.001 0.000 0.347 63 H C 0.056 175.198 175.328 -0.311 0.000 1.068 63 H CA -0.655 55.100 56.048 -0.488 0.000 1.426 63 H CB -0.026 29.565 29.762 -0.285 0.000 1.410 63 H HN 0.299 nan 8.280 nan 0.000 0.597 64 F N 3.517 123.335 119.950 -0.219 0.000 2.571 64 F HA -0.046 4.481 4.527 0.001 0.000 0.390 64 F C 0.205 175.879 175.800 -0.209 0.000 1.043 64 F CA -0.367 57.497 58.000 -0.227 0.000 1.164 64 F CB -0.264 38.630 39.000 -0.178 0.000 1.049 64 F HN 0.512 nan 8.300 nan 0.000 0.552 65 N N 7.436 125.873 118.700 -0.439 0.000 2.697 65 N HA 0.349 5.090 4.740 0.001 0.000 0.253 65 N C -2.327 172.942 175.510 -0.403 0.000 1.604 65 N CA -1.361 51.414 53.050 -0.457 0.000 0.772 65 N CB 0.657 38.862 38.487 -0.469 0.000 1.267 65 N HN 0.152 nan 8.380 nan 0.000 0.510 66 P HA -0.053 nan 4.420 nan 0.000 0.217 66 P C 1.046 178.240 177.300 -0.177 0.000 1.150 66 P CA 0.983 63.880 63.100 -0.337 0.000 0.832 66 P CB 0.343 31.767 31.700 -0.460 0.000 0.787 67 L N -1.710 119.395 121.223 -0.196 0.000 2.610 67 L HA 0.077 4.418 4.340 0.001 0.000 0.232 67 L C 0.477 177.314 176.870 -0.054 0.000 1.149 67 L CA 0.245 55.037 54.840 -0.081 0.000 0.872 67 L CB -0.871 41.151 42.059 -0.062 0.000 0.992 67 L HN -0.085 nan 8.230 nan 0.000 0.447 68 S N 0.424 116.081 115.700 -0.072 0.000 3.706 68 S HA -0.154 4.317 4.470 0.001 0.000 0.363 68 S C 0.538 175.139 174.600 0.001 0.000 0.999 68 S CA 0.622 58.799 58.200 -0.039 0.000 1.143 68 S CB -0.844 62.341 63.200 -0.026 0.000 0.902 68 S HN 0.495 nan 8.310 nan 0.000 0.476 69 R N 0.322 120.845 120.500 0.039 0.000 2.843 69 R HA 0.540 4.881 4.340 0.001 0.000 0.232 69 R C 0.140 176.518 176.300 0.129 0.000 1.305 69 R CA -0.948 55.186 56.100 0.056 0.000 1.096 69 R CB 0.750 31.060 30.300 0.018 0.000 1.455 69 R HN 0.131 nan 8.270 nan 0.000 0.520 70 K N 0.599 121.004 120.400 0.010 0.000 2.095 70 K HA 0.162 4.483 4.320 0.001 0.000 0.252 70 K C -0.452 175.925 176.600 -0.371 0.000 0.977 70 K CA -0.703 55.551 56.287 -0.055 0.000 0.900 70 K CB 1.099 33.578 32.500 -0.034 0.000 1.060 70 K HN 0.461 nan 8.250 nan 0.000 0.449 71 H N -0.273 118.413 119.070 -0.640 0.000 2.928 71 H HA 0.200 4.757 4.556 0.001 0.000 0.338 71 H C 0.021 175.151 175.328 -0.331 0.000 1.047 71 H CA 1.216 56.820 56.048 -0.739 0.000 1.435 71 H CB 0.514 30.024 29.762 -0.421 0.000 1.428 71 H HN 0.708 nan 8.280 nan 0.000 0.590 72 G N 1.954 110.296 108.800 -0.764 0.000 2.870 72 G HA2 0.510 4.471 3.960 0.001 0.000 0.299 72 G HA3 0.510 4.471 3.960 0.001 0.000 0.299 72 G C -0.382 174.253 174.900 -0.442 0.000 1.324 72 G CA -0.523 44.312 45.100 -0.443 0.000 0.808 72 G HN 0.887 nan 8.290 nan 0.000 0.535 73 G N -0.986 107.695 108.800 -0.198 0.000 2.502 73 G HA2 0.533 4.494 3.960 0.001 0.000 0.305 73 G HA3 0.533 4.494 3.960 0.001 0.000 0.305 73 G C -1.287 173.572 174.900 -0.070 0.000 1.190 73 G CA -1.001 44.040 45.100 -0.098 0.000 0.933 73 G HN 0.296 nan 8.290 nan 0.000 0.503 74 P HA -0.078 nan 4.420 nan 0.000 0.218 74 P C 1.143 178.444 177.300 0.002 0.000 1.146 74 P CA 1.213 64.321 63.100 0.013 0.000 0.813 74 P CB 0.292 32.020 31.700 0.046 0.000 0.778 75 K N -0.940 119.457 120.400 -0.005 0.000 2.399 75 K HA 0.172 4.492 4.320 0.001 0.000 0.204 75 K C -0.115 176.474 176.600 -0.018 0.000 1.023 75 K CA -0.012 56.273 56.287 -0.004 0.000 1.127 75 K CB 0.095 32.597 32.500 0.004 0.000 0.856 75 K HN 0.203 nan 8.250 nan 0.000 0.514 76 D N 1.304 121.681 120.400 -0.038 0.000 2.313 76 D HA 0.056 4.697 4.640 0.001 0.000 0.247 76 D C 1.281 177.555 176.300 -0.044 0.000 1.094 76 D CA -0.153 53.819 54.000 -0.047 0.000 0.925 76 D CB 1.359 42.115 40.800 -0.073 0.000 1.188 76 D HN -0.152 nan 8.370 nan 0.000 0.430 77 E N 0.409 120.587 120.200 -0.036 0.000 2.072 77 E HA -0.077 4.274 4.350 0.001 0.000 0.190 77 E C 0.001 176.576 176.600 -0.042 0.000 0.982 77 E CA 0.857 57.239 56.400 -0.029 0.000 0.803 77 E CB 0.272 29.960 29.700 -0.021 0.000 0.755 77 E HN 0.403 nan 8.360 nan 0.000 0.453 78 E N 1.588 121.755 120.200 -0.055 0.000 2.180 78 E HA 0.163 4.514 4.350 0.001 0.000 0.283 78 E C 0.022 176.547 176.600 -0.125 0.000 1.061 78 E CA 0.066 56.421 56.400 -0.074 0.000 0.861 78 E CB 0.719 30.378 29.700 -0.068 0.000 1.056 78 E HN 0.191 nan 8.360 nan 0.000 0.407 79 R N 1.365 121.782 120.500 -0.140 0.000 2.687 79 R HA 0.352 4.693 4.340 0.001 0.000 0.265 79 R C -0.842 175.374 176.300 -0.140 0.000 1.048 79 R CA -0.796 55.173 56.100 -0.218 0.000 0.884 79 R CB 0.677 30.878 30.300 -0.165 0.000 1.258 79 R HN 0.386 nan 8.270 nan 0.000 0.469 80 H N 0.152 119.161 119.070 -0.103 0.000 2.615 80 H HA 0.102 4.658 4.556 0.001 0.000 0.363 80 H C 1.099 176.331 175.328 -0.160 0.000 1.148 80 H CA -0.534 55.443 56.048 -0.118 0.000 1.401 80 H CB 1.561 31.310 29.762 -0.023 0.000 1.461 80 H HN 0.297 nan 8.280 nan 0.000 0.588 81 V N 2.267 122.079 119.914 -0.170 0.000 2.392 81 V HA -0.221 3.900 4.120 0.001 0.000 0.249 81 V C 2.254 178.333 176.094 -0.024 0.000 1.059 81 V CA 2.335 64.493 62.300 -0.236 0.000 1.051 81 V CB -0.688 30.732 31.823 -0.672 0.000 0.658 81 V HN 1.062 nan 8.190 nan 0.000 0.455 82 G N -0.713 108.119 108.800 0.052 0.000 2.956 82 G HA2 -0.064 3.897 3.960 0.001 0.000 0.207 82 G HA3 -0.064 3.897 3.960 0.001 0.000 0.207 82 G C 0.120 175.080 174.900 0.101 0.000 1.162 82 G CA -0.103 45.067 45.100 0.116 0.000 0.796 82 G HN 0.443 nan 8.290 nan 0.000 0.527 83 D N 0.855 121.314 120.400 0.099 0.000 2.435 83 D HA 0.192 4.833 4.640 0.001 0.000 0.230 83 D C 1.247 177.625 176.300 0.131 0.000 1.215 83 D CA -0.018 54.055 54.000 0.121 0.000 0.947 83 D CB 1.030 41.784 40.800 -0.076 0.000 1.048 83 D HN 0.136 nan 8.370 nan 0.000 0.512 84 L N 0.982 122.322 121.223 0.194 0.000 2.640 84 L HA 0.233 4.573 4.340 0.001 0.000 0.230 84 L C 1.508 178.486 176.870 0.180 0.000 1.123 84 L CA -0.096 54.847 54.840 0.172 0.000 0.900 84 L CB -0.195 41.982 42.059 0.197 0.000 1.146 84 L HN 0.524 nan 8.230 nan 0.000 0.484 85 G N 0.921 109.829 108.800 0.178 0.000 2.496 85 G HA2 -0.239 3.722 3.960 0.001 0.000 0.243 85 G HA3 -0.239 3.722 3.960 0.001 0.000 0.243 85 G C -0.329 174.648 174.900 0.128 0.000 1.176 85 G CA -0.502 44.690 45.100 0.154 0.000 0.940 85 G HN 0.251 nan 8.290 nan 0.000 0.573 86 N N 0.270 119.034 118.700 0.106 0.000 2.370 86 N HA 0.608 5.348 4.740 0.001 0.000 0.303 86 N C 0.174 175.702 175.510 0.031 0.000 1.103 86 N CA 0.248 53.350 53.050 0.086 0.000 0.848 86 N CB 2.245 40.775 38.487 0.071 0.000 1.235 86 N HN 1.223 nan 8.380 nan 0.000 0.496 87 V N -1.315 118.592 119.914 -0.012 0.000 2.850 87 V HA 0.707 4.827 4.120 0.001 0.000 0.315 87 V C 0.076 176.168 176.094 -0.002 0.000 1.064 87 V CA -0.436 61.797 62.300 -0.110 0.000 0.979 87 V CB 1.612 33.226 31.823 -0.349 0.000 1.039 87 V HN 0.547 nan 8.190 nan 0.000 0.452 88 T N 2.858 117.401 114.554 -0.018 0.000 2.786 88 T HA 0.767 5.117 4.350 0.001 0.000 0.283 88 T C 0.005 174.718 174.700 0.022 0.000 0.992 88 T CA 0.080 62.198 62.100 0.030 0.000 0.954 88 T CB 1.254 70.128 68.868 0.010 0.000 0.934 88 T HN 1.319 nan 8.240 nan 0.000 0.440 89 A N 2.719 125.585 122.820 0.076 0.000 2.310 89 A HA 0.822 5.143 4.320 0.001 0.000 0.299 89 A C 0.814 178.416 177.584 0.031 0.000 1.147 89 A CA -0.526 51.533 52.037 0.035 0.000 0.818 89 A CB 0.448 19.478 19.000 0.050 0.000 1.096 89 A HN 0.925 nan 8.150 nan 0.000 0.495 90 G N 0.005 108.810 108.800 0.008 0.000 2.543 90 G HA2 0.386 4.347 3.960 0.001 0.000 0.290 90 G HA3 0.386 4.347 3.960 0.001 0.000 0.290 90 G C 0.535 175.442 174.900 0.013 0.000 1.310 90 G CA -0.552 44.553 45.100 0.009 0.000 1.025 90 G HN 0.764 nan 8.290 nan 0.000 0.502 91 K N -0.256 120.150 120.400 0.010 0.000 2.281 91 K HA -0.115 4.205 4.320 0.001 0.000 0.203 91 K C 1.631 178.236 176.600 0.007 0.000 1.046 91 K CA 1.546 57.840 56.287 0.011 0.000 0.938 91 K CB 0.097 32.602 32.500 0.008 0.000 0.737 91 K HN 0.612 nan 8.250 nan 0.000 0.458 92 D N -0.833 119.568 120.400 0.002 0.000 2.340 92 D HA 0.000 4.641 4.640 0.001 0.000 0.220 92 D C 1.077 177.372 176.300 -0.007 0.000 1.039 92 D CA 0.772 54.770 54.000 -0.003 0.000 0.866 92 D CB 0.092 40.889 40.800 -0.006 0.000 0.913 92 D HN 0.226 nan 8.370 nan 0.000 0.523 93 G N -0.460 108.337 108.800 -0.005 0.000 2.143 93 G HA2 -0.229 3.731 3.960 0.001 0.000 0.249 93 G HA3 -0.229 3.731 3.960 0.001 0.000 0.249 93 G C -0.002 174.874 174.900 -0.040 0.000 0.981 93 G CA 0.227 45.318 45.100 -0.016 0.000 0.665 93 G HN 0.387 nan 8.290 nan 0.000 0.528 94 V N 0.732 120.625 119.914 -0.034 0.000 2.427 94 V HA 0.773 4.894 4.120 0.001 0.000 0.286 94 V C 0.619 176.680 176.094 -0.055 0.000 1.034 94 V CA -0.180 62.092 62.300 -0.048 0.000 0.893 94 V CB 1.634 33.437 31.823 -0.035 0.000 0.982 94 V HN 1.128 nan 8.190 nan 0.000 0.452 95 A N 4.186 126.955 122.820 -0.085 0.000 2.258 95 A HA 0.615 4.936 4.320 0.001 0.000 0.316 95 A C -0.119 177.401 177.584 -0.107 0.000 1.279 95 A CA -0.609 51.368 52.037 -0.100 0.000 0.876 95 A CB -0.038 18.874 19.000 -0.147 0.000 1.170 95 A HN 0.891 nan 8.150 nan 0.000 0.520 96 N N 1.274 119.926 118.700 -0.079 0.000 2.420 96 N HA 0.421 5.162 4.740 0.001 0.000 0.249 96 N C -0.668 174.790 175.510 -0.087 0.000 1.033 96 N CA -0.228 52.783 53.050 -0.065 0.000 0.944 96 N CB 1.640 40.109 38.487 -0.030 0.000 1.113 96 N HN 0.376 nan 8.380 nan 0.000 0.502 97 V N 1.458 121.303 119.914 -0.115 0.000 2.465 97 V HA 0.433 4.554 4.120 0.001 0.000 0.279 97 V C 0.312 176.391 176.094 -0.025 0.000 1.045 97 V CA -0.271 61.935 62.300 -0.155 0.000 0.938 97 V CB 1.332 32.973 31.823 -0.303 0.000 0.986 97 V HN 0.649 nan 8.190 nan 0.000 0.467 98 S N 5.458 121.150 115.700 -0.012 0.000 2.413 98 S HA 0.548 5.019 4.470 0.001 0.000 0.170 98 S C -0.839 173.789 174.600 0.047 0.000 1.294 98 S CA -0.430 57.801 58.200 0.051 0.000 1.201 98 S CB -0.096 63.120 63.200 0.027 0.000 1.328 98 S HN 0.550 nan 8.310 nan 0.000 0.418 99 I N 2.441 123.058 120.570 0.078 0.000 2.525 99 I HA 0.538 4.709 4.170 0.001 0.000 0.301 99 I C 0.042 176.228 176.117 0.115 0.000 0.992 99 I CA -0.617 60.741 61.300 0.095 0.000 1.162 99 I CB 1.976 40.059 38.000 0.139 0.000 1.332 99 I HN 0.469 nan 8.210 nan 0.000 0.458 100 E N 4.082 124.341 120.200 0.099 0.000 2.244 100 E HA 0.372 4.723 4.350 0.001 0.000 0.260 100 E C -1.851 174.807 176.600 0.097 0.000 0.884 100 E CA -0.538 55.922 56.400 0.100 0.000 0.777 100 E CB 1.777 31.520 29.700 0.071 0.000 1.197 100 E HN 0.559 nan 8.360 nan 0.000 0.416 101 D N 2.330 122.798 120.400 0.114 0.000 2.879 101 D HA 0.311 4.952 4.640 0.001 0.000 0.236 101 D C 0.045 176.405 176.300 0.101 0.000 1.171 101 D CA -0.450 53.614 54.000 0.106 0.000 0.868 101 D CB 1.174 42.050 40.800 0.127 0.000 1.598 101 D HN 0.389 nan 8.370 nan 0.000 0.497 102 R N 2.163 122.711 120.500 0.082 0.000 2.362 102 R HA 0.176 4.517 4.340 0.001 0.000 0.227 102 R C 0.997 177.347 176.300 0.084 0.000 0.905 102 R CA 0.057 56.202 56.100 0.075 0.000 1.067 102 R CB 0.583 30.917 30.300 0.056 0.000 1.078 102 R HN 0.249 nan 8.270 nan 0.000 0.516 103 V N 1.913 121.882 119.914 0.091 0.000 2.575 103 V HA 0.053 4.174 4.120 0.001 0.000 0.242 103 V C 1.309 177.488 176.094 0.142 0.000 1.045 103 V CA 0.521 62.884 62.300 0.105 0.000 1.065 103 V CB -0.065 31.795 31.823 0.062 0.000 0.717 103 V HN 0.217 nan 8.190 nan 0.000 0.467 104 I N -1.273 119.376 120.570 0.133 0.000 2.882 104 I HA 0.535 4.706 4.170 0.001 0.000 0.286 104 I C 0.134 176.345 176.117 0.155 0.000 1.139 104 I CA 0.454 61.851 61.300 0.161 0.000 1.379 104 I CB 0.962 39.055 38.000 0.155 0.000 1.410 104 I HN 0.086 nan 8.210 nan 0.000 0.594 105 S N 2.610 118.400 115.700 0.151 0.000 2.638 105 S HA 0.576 5.046 4.470 0.001 0.000 0.274 105 S C -0.036 174.600 174.600 0.061 0.000 1.157 105 S CA -0.895 57.372 58.200 0.111 0.000 0.826 105 S CB 1.688 64.957 63.200 0.115 0.000 1.139 105 S HN 0.708 nan 8.310 nan 0.000 0.474 106 L N 2.073 123.322 121.223 0.042 0.000 2.728 106 L HA 0.358 4.699 4.340 0.001 0.000 0.238 106 L C 0.286 177.157 176.870 0.002 0.000 1.143 106 L CA -0.046 54.792 54.840 -0.003 0.000 0.937 106 L CB 0.127 42.190 42.059 0.008 0.000 1.225 106 L HN 0.681 nan 8.230 nan 0.000 0.507 107 S N -1.692 114.024 115.700 0.026 0.000 2.625 107 S HA 0.839 5.310 4.470 0.001 0.000 0.271 107 S C -0.049 174.575 174.600 0.040 0.000 1.161 107 S CA -0.132 58.082 58.200 0.024 0.000 0.820 107 S CB 2.391 65.603 63.200 0.020 0.000 1.137 107 S HN 0.300 nan 8.310 nan 0.000 0.470 108 G N 1.559 110.379 108.800 0.032 0.000 2.642 108 G HA2 -0.152 3.808 3.960 0.001 0.000 0.231 108 G HA3 -0.152 3.808 3.960 0.001 0.000 0.231 108 G C 0.037 174.981 174.900 0.074 0.000 1.338 108 G CA 0.519 45.640 45.100 0.034 0.000 0.883 108 G HN 0.958 nan 8.290 nan 0.000 0.570 109 E N -0.237 120.007 120.200 0.072 0.000 2.268 109 E HA 0.047 4.398 4.350 0.001 0.000 0.195 109 E C 1.670 178.506 176.600 0.393 0.000 0.995 109 E CA 1.742 58.239 56.400 0.161 0.000 0.836 109 E CB -0.154 29.597 29.700 0.086 0.000 0.763 109 E HN 0.736 nan 8.360 nan 0.000 0.491 110 H N -0.559 118.593 119.070 0.137 0.000 2.487 110 H HA 0.304 4.861 4.556 0.002 0.000 0.290 110 H C 0.017 175.495 175.328 0.251 0.000 1.081 110 H CA -0.490 55.694 56.048 0.226 0.000 1.116 110 H CB 0.639 30.461 29.762 0.101 0.000 1.560 110 H HN -0.054 nan 8.280 nan 0.000 0.548 111 S N 1.718 117.560 115.700 0.236 0.000 2.549 111 S HA 0.072 4.543 4.470 0.001 0.000 0.279 111 S C 1.317 175.873 174.600 -0.073 0.000 1.321 111 S CA -0.675 57.566 58.200 0.069 0.000 1.054 111 S CB 0.262 63.471 63.200 0.015 0.000 0.899 111 S HN 0.555 nan 8.310 nan 0.000 0.497 112 I N 3.065 123.551 120.570 -0.139 0.000 3.904 112 I HA 0.402 4.572 4.170 0.001 0.000 0.333 112 I C -0.304 175.625 176.117 -0.313 0.000 1.361 112 I CA -0.522 60.599 61.300 -0.297 0.000 1.116 112 I CB 0.016 37.874 38.000 -0.235 0.000 1.028 112 I HN 0.379 nan 8.210 nan 0.000 0.398 113 I N 3.558 123.986 120.570 -0.237 0.000 2.598 113 I HA 0.147 4.318 4.170 0.001 0.000 0.284 113 I C 1.515 177.525 176.117 -0.178 0.000 1.140 113 I CA 1.255 62.433 61.300 -0.203 0.000 1.420 113 I CB 0.060 37.979 38.000 -0.134 0.000 1.387 113 I HN 0.605 nan 8.210 nan 0.000 0.553 114 G N 6.077 114.782 108.800 -0.158 0.000 2.159 114 G HA2 -0.248 3.712 3.960 0.001 0.000 0.256 114 G HA3 -0.248 3.712 3.960 0.001 0.000 0.256 114 G C 0.574 175.394 174.900 -0.134 0.000 0.977 114 G CA -0.094 44.935 45.100 -0.118 0.000 0.652 114 G HN 0.616 nan 8.290 nan 0.000 0.531 115 R N -0.787 119.592 120.500 -0.201 0.000 2.893 115 R HA 0.746 5.087 4.340 0.001 0.000 0.223 115 R C -0.530 175.684 176.300 -0.144 0.000 1.433 115 R CA -0.316 55.658 56.100 -0.211 0.000 1.063 115 R CB 0.545 30.616 30.300 -0.382 0.000 1.758 115 R HN 0.118 nan 8.270 nan 0.000 0.524 116 T N 1.516 116.006 114.554 -0.106 0.000 2.824 116 T HA 0.343 4.694 4.350 0.001 0.000 0.282 116 T C -0.456 174.212 174.700 -0.053 0.000 0.993 116 T CA -0.684 61.379 62.100 -0.063 0.000 0.967 116 T CB 1.263 70.111 68.868 -0.034 0.000 0.960 116 T HN 0.142 nan 8.240 nan 0.000 0.441 117 M N 3.564 123.125 119.600 -0.065 0.000 2.180 117 M HA 0.434 4.914 4.480 0.001 0.000 0.358 117 M C -0.141 176.079 176.300 -0.133 0.000 1.233 117 M CA -0.768 54.465 55.300 -0.113 0.000 1.114 117 M CB 0.837 33.397 32.600 -0.067 0.000 1.594 117 M HN 0.497 nan 8.290 nan 0.000 0.467 118 V N 5.329 125.141 119.914 -0.171 0.000 2.656 118 V HA 0.714 4.835 4.120 0.001 0.000 0.307 118 V C -1.489 174.498 176.094 -0.178 0.000 1.051 118 V CA -0.780 61.377 62.300 -0.239 0.000 0.893 118 V CB 2.251 33.785 31.823 -0.482 0.000 0.999 118 V HN 0.634 nan 8.190 nan 0.000 0.426 119 V N 6.919 126.782 119.914 -0.085 0.000 2.472 119 V HA 0.643 4.763 4.120 0.001 0.000 0.290 119 V C -0.327 175.724 176.094 -0.072 0.000 1.037 119 V CA -0.174 62.171 62.300 0.075 0.000 0.908 119 V CB 1.305 33.222 31.823 0.157 0.000 0.985 119 V HN 1.057 nan 8.190 nan 0.000 0.454 120 H N 3.491 122.679 119.070 0.198 0.000 2.595 120 H HA 0.311 4.867 4.556 0.001 0.000 0.346 120 H C 0.668 176.151 175.328 0.259 0.000 1.181 120 H CA 0.050 56.222 56.048 0.207 0.000 1.242 120 H CB 1.994 31.904 29.762 0.246 0.000 1.652 120 H HN 0.865 nan 8.280 nan 0.000 0.548 121 E N 1.253 121.655 120.200 0.335 0.000 2.048 121 E HA -0.192 4.159 4.350 0.001 0.000 0.202 121 E C 0.134 176.848 176.600 0.190 0.000 1.021 121 E CA 1.754 58.305 56.400 0.252 0.000 0.825 121 E CB 0.259 30.061 29.700 0.170 0.000 0.756 121 E HN 0.595 nan 8.360 nan 0.000 0.454 122 K N -0.634 119.834 120.400 0.114 0.000 2.047 122 K HA 0.267 4.588 4.320 0.001 0.000 0.244 122 K C -0.452 176.134 176.600 -0.023 0.000 1.048 122 K CA -0.894 55.367 56.287 -0.043 0.000 0.871 122 K CB 0.343 32.835 32.500 -0.015 0.000 1.445 122 K HN -0.054 nan 8.250 nan 0.000 0.514 123 Q N 1.394 121.169 119.800 -0.042 0.000 2.267 123 Q HA 0.041 4.382 4.340 0.001 0.000 0.255 123 Q C -1.012 175.026 176.000 0.063 0.000 0.923 123 Q CA -0.370 55.433 55.803 -0.001 0.000 0.925 123 Q CB 1.074 29.799 28.738 -0.022 0.000 1.195 123 Q HN 0.486 nan 8.270 nan 0.000 0.417 124 D N 2.844 123.319 120.400 0.125 0.000 2.343 124 D HA -0.036 4.605 4.640 0.001 0.000 0.255 124 D C -0.103 176.288 176.300 0.152 0.000 1.187 124 D CA -0.217 53.902 54.000 0.198 0.000 0.875 124 D CB 1.000 42.014 40.800 0.357 0.000 1.136 124 D HN 0.630 nan 8.370 nan 0.000 0.469 125 D N 3.644 124.120 120.400 0.127 0.000 2.328 125 D HA -0.022 4.619 4.640 0.001 0.000 0.226 125 D C 1.101 177.465 176.300 0.108 0.000 1.066 125 D CA -0.202 53.852 54.000 0.090 0.000 0.861 125 D CB -0.609 40.222 40.800 0.052 0.000 0.912 125 D HN 0.556 nan 8.370 nan 0.000 0.521 126 L N -1.102 120.227 121.223 0.177 0.000 4.040 126 L HA -0.233 4.108 4.340 0.001 0.000 0.410 126 L C 1.341 178.252 176.870 0.069 0.000 1.187 126 L CA 0.208 55.104 54.840 0.093 0.000 0.956 126 L CB -2.203 39.876 42.059 0.032 0.000 2.022 126 L HN 0.435 nan 8.230 nan 0.000 0.897 127 G N -0.491 108.434 108.800 0.208 0.000 2.159 127 G HA2 -0.313 3.648 3.960 0.001 0.000 0.256 127 G HA3 -0.313 3.648 3.960 0.001 0.000 0.256 127 G C 0.513 175.440 174.900 0.044 0.000 0.977 127 G CA 0.628 45.806 45.100 0.130 0.000 0.652 127 G HN 0.523 nan 8.290 nan 0.000 0.531 128 K N 0.262 120.685 120.400 0.039 0.000 2.832 128 K HA 0.413 4.734 4.320 0.001 0.000 0.211 128 K C 1.658 178.268 176.600 0.016 0.000 1.112 128 K CA 0.233 56.531 56.287 0.018 0.000 1.108 128 K CB 0.901 33.408 32.500 0.012 0.000 0.899 128 K HN 0.254 nan 8.250 nan 0.000 0.464 129 G N 0.171 108.981 108.800 0.016 0.000 3.088 129 G HA2 0.144 4.105 3.960 0.001 0.000 0.217 129 G HA3 0.144 4.105 3.960 0.001 0.000 0.217 129 G C 0.925 175.826 174.900 0.001 0.000 1.159 129 G CA 0.242 45.347 45.100 0.008 0.000 0.760 129 G HN 0.414 nan 8.290 nan 0.000 0.550 130 G N 0.242 109.042 108.800 -0.000 0.000 2.143 130 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 130 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 130 G C 0.037 174.933 174.900 -0.006 0.000 0.991 130 G CA 0.504 45.603 45.100 -0.003 0.000 0.689 130 G HN 1.197 nan 8.290 nan 0.000 0.522 131 N N -1.796 116.898 118.700 -0.009 0.000 2.853 131 N HA 0.424 5.165 4.740 0.001 0.000 0.258 131 N C 0.483 175.981 175.510 -0.020 0.000 1.444 131 N CA -0.337 52.705 53.050 -0.014 0.000 0.837 131 N CB 0.501 38.980 38.487 -0.014 0.000 1.489 131 N HN 0.014 nan 8.380 nan 0.000 0.529 132 E N -0.585 119.602 120.200 -0.022 0.000 2.106 132 E HA -0.170 4.181 4.350 0.001 0.000 0.192 132 E C 0.562 177.134 176.600 -0.046 0.000 0.984 132 E CA 0.991 57.375 56.400 -0.028 0.000 0.806 132 E CB 0.128 29.814 29.700 -0.023 0.000 0.750 132 E HN 0.530 nan 8.360 nan 0.000 0.458 133 E N 0.346 120.515 120.200 -0.051 0.000 2.085 133 E HA -0.174 4.176 4.350 0.001 0.000 0.194 133 E C 2.054 178.586 176.600 -0.114 0.000 0.994 133 E CA 0.805 57.157 56.400 -0.079 0.000 0.801 133 E CB -0.407 29.255 29.700 -0.062 0.000 0.743 133 E HN 0.109 nan 8.360 nan 0.000 0.453 134 S N 0.145 115.799 115.700 -0.076 0.000 2.370 134 S HA -0.158 4.312 4.470 0.001 0.000 0.226 134 S C 2.035 176.595 174.600 -0.066 0.000 1.033 134 S CA 2.171 60.331 58.200 -0.066 0.000 1.011 134 S CB -0.319 62.871 63.200 -0.016 0.000 0.852 134 S HN 0.494 nan 8.310 nan 0.000 0.457 135 T N -2.337 112.191 114.554 -0.045 0.000 3.160 135 T HA 0.252 4.602 4.350 0.001 0.000 0.257 135 T C 1.342 176.030 174.700 -0.019 0.000 1.147 135 T CA 0.629 62.721 62.100 -0.014 0.000 1.064 135 T CB 0.056 68.918 68.868 -0.010 0.000 0.949 135 T HN 0.260 nan 8.240 nan 0.000 0.526 136 K N 0.857 121.187 120.400 -0.118 0.000 2.354 136 K HA 0.194 4.514 4.320 0.001 0.000 0.210 136 K C 2.221 178.528 176.600 -0.489 0.000 1.184 136 K CA 1.020 57.212 56.287 -0.159 0.000 0.880 136 K CB 0.437 32.837 32.500 -0.165 0.000 1.328 136 K HN 0.372 nan 8.250 nan 0.000 0.466 137 T N -3.392 110.802 114.554 -0.601 0.000 3.003 137 T HA 0.242 4.593 4.350 0.001 0.000 0.261 137 T C 1.159 175.382 174.700 -0.794 0.000 1.003 137 T CA 0.345 61.991 62.100 -0.757 0.000 0.917 137 T CB 0.881 69.509 68.868 -0.399 0.000 1.084 137 T HN 0.299 nan 8.240 nan 0.000 0.522 138 G N 2.707 111.035 108.800 -0.785 0.000 2.179 138 G HA2 -0.338 3.623 3.960 0.001 0.000 0.257 138 G HA3 -0.338 3.623 3.960 0.001 0.000 0.257 138 G C 0.379 175.212 174.900 -0.111 0.000 1.010 138 G CA 0.140 45.049 45.100 -0.318 0.000 0.736 138 G HN 0.633 nan 8.290 nan 0.000 0.513 139 N N -2.261 116.355 118.700 -0.140 0.000 2.708 139 N HA -0.282 4.458 4.740 0.001 0.000 0.249 139 N C 1.474 176.970 175.510 -0.024 0.000 1.097 139 N CA 1.478 54.490 53.050 -0.063 0.000 0.710 139 N CB -1.255 37.215 38.487 -0.029 0.000 1.032 139 N HN 1.495 nan 8.380 nan 0.000 0.551 140 A N -0.278 122.517 122.820 -0.042 0.000 2.167 140 A HA 0.422 4.742 4.320 0.001 0.000 0.214 140 A C 1.539 179.172 177.584 0.081 0.000 1.151 140 A CA 1.780 53.834 52.037 0.028 0.000 0.735 140 A CB -0.072 18.949 19.000 0.035 0.000 0.802 140 A HN 1.186 nan 8.150 nan 0.000 0.467 141 G N -0.641 108.193 108.800 0.057 0.000 2.568 141 G HA2 -0.023 3.938 3.960 0.001 0.000 0.222 141 G HA3 -0.023 3.938 3.960 0.001 0.000 0.222 141 G C 0.324 175.366 174.900 0.236 0.000 1.321 141 G CA 0.217 45.389 45.100 0.120 0.000 0.893 141 G HN 1.668 nan 8.290 nan 0.000 0.569 142 S N -0.272 115.552 115.700 0.206 0.000 2.608 142 S HA 0.580 5.051 4.470 0.001 0.000 0.261 142 S C 0.477 175.216 174.600 0.232 0.000 1.314 142 S CA 0.266 58.584 58.200 0.197 0.000 0.992 142 S CB 0.878 64.145 63.200 0.112 0.000 0.935 142 S HN 0.825 nan 8.310 nan 0.000 0.564 143 R N 1.155 121.717 120.500 0.103 0.000 2.196 143 R HA 0.351 4.691 4.340 0.001 0.000 0.340 143 R C 0.365 176.634 176.300 -0.052 0.000 1.043 143 R CA -0.304 55.753 56.100 -0.072 0.000 0.883 143 R CB 0.368 30.598 30.300 -0.116 0.000 1.078 143 R HN 0.635 nan 8.270 nan 0.000 0.462 144 L N 1.403 122.588 121.223 -0.063 0.000 2.298 144 L HA 0.277 4.618 4.340 0.001 0.000 0.209 144 L C 0.711 177.553 176.870 -0.047 0.000 1.084 144 L CA 0.378 55.203 54.840 -0.026 0.000 0.816 144 L CB 0.198 42.258 42.059 0.001 0.000 0.967 144 L HN 0.658 nan 8.230 nan 0.000 0.460 145 A N -0.750 122.024 122.820 -0.077 0.000 2.594 145 A HA 0.583 4.904 4.320 0.001 0.000 0.296 145 A C -1.241 176.292 177.584 -0.085 0.000 1.056 145 A CA -0.631 51.368 52.037 -0.063 0.000 0.693 145 A CB 0.976 19.951 19.000 -0.041 0.000 1.278 145 A HN 0.209 nan 8.150 nan 0.000 0.408 146 C N -0.603 118.655 119.300 -0.070 0.000 3.311 146 C HA 1.052 5.513 4.460 0.001 0.000 0.325 146 C C 0.041 175.004 174.990 -0.045 0.000 1.352 146 C CA -0.053 58.917 59.018 -0.080 0.000 1.308 146 C CB 1.227 28.892 27.740 -0.125 0.000 1.619 146 C HN 2.512 nan 8.230 nan 0.000 0.469 147 G N 0.266 109.043 108.800 -0.037 0.000 2.732 147 G HA2 0.604 4.565 3.960 0.001 0.000 0.296 147 G HA3 0.604 4.565 3.960 0.001 0.000 0.296 147 G C -1.437 173.446 174.900 -0.027 0.000 1.448 147 G CA -0.506 44.581 45.100 -0.021 0.000 0.911 147 G HN 1.284 nan 8.290 nan 0.000 0.528 148 V N 1.910 121.806 119.914 -0.030 0.000 2.572 148 V HA 0.171 4.292 4.120 0.001 0.000 0.291 148 V C 0.644 176.703 176.094 -0.058 0.000 1.039 148 V CA -0.052 62.220 62.300 -0.046 0.000 1.055 148 V CB 0.933 32.733 31.823 -0.039 0.000 0.969 148 V HN 0.527 nan 8.190 nan 0.000 0.482 149 I N 4.999 125.503 120.570 -0.109 0.000 2.421 149 I HA 0.406 4.577 4.170 0.001 0.000 0.291 149 I C 1.004 177.030 176.117 -0.152 0.000 1.089 149 I CA 0.655 61.850 61.300 -0.174 0.000 1.354 149 I CB 0.291 38.069 38.000 -0.369 0.000 1.413 149 I HN 0.724 nan 8.210 nan 0.000 0.513 150 G N 6.288 115.030 108.800 -0.097 0.000 2.489 150 G HA2 0.680 4.640 3.960 0.001 0.000 0.327 150 G HA3 0.680 4.640 3.960 0.001 0.000 0.327 150 G C -0.339 174.525 174.900 -0.060 0.000 1.189 150 G CA -0.924 44.132 45.100 -0.072 0.000 0.962 150 G HN 0.467 nan 8.290 nan 0.000 0.486 151 I N 1.063 121.605 120.570 -0.046 0.000 2.752 151 I HA 0.252 4.423 4.170 0.001 0.000 0.289 151 I C 0.941 177.055 176.117 -0.004 0.000 1.197 151 I CA 0.388 61.673 61.300 -0.025 0.000 1.432 151 I CB 0.712 38.702 38.000 -0.018 0.000 1.359 151 I HN 0.480 nan 8.210 nan 0.000 0.571 152 A N 6.462 129.290 122.820 0.013 0.000 2.354 152 A HA 0.606 4.926 4.320 0.001 0.000 0.321 152 A C -0.361 177.243 177.584 0.033 0.000 1.125 152 A CA -0.740 51.312 52.037 0.024 0.000 0.799 152 A CB 1.279 20.299 19.000 0.034 0.000 1.293 152 A HN 0.751 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481