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 2c35_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFYHISLEHE ILLHPRYFGP NLLNTVKQKL FTEVEGTCTG KYGFVIAVTT DATA SEQUENCE IDNIGAGVIQ PGRGFVLYPV KYKAIVFRPF KGEVVDAVVT QVNKVGLFTE DATA SEQUENCE IGPMSCFISR HSIPSEMEFD PNSNPPCYKT MDEDIVIQQD DEIRLKIVGT DATA SEQUENCE RVDKNDIFAI GSLMDDYLGL V 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 0.000 176.110 176.300 -0.317 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 F N 3.977 123.932 119.950 0.008 0.000 2.404 2 F HA 0.715 5.242 4.527 -0.000 0.000 0.339 2 F C -0.802 174.929 175.800 -0.115 0.000 1.105 2 F CA 0.137 58.201 58.000 0.106 0.000 1.087 2 F CB 1.148 40.236 39.000 0.146 0.000 1.143 2 F HN 0.476 nan 8.300 nan 0.000 0.491 3 Y N 0.387 120.866 120.300 0.298 0.000 2.605 3 Y HA 0.412 4.962 4.550 -0.000 0.000 0.343 3 Y C -0.700 175.352 175.900 0.254 0.000 1.036 3 Y CA -1.090 57.145 58.100 0.225 0.000 1.065 3 Y CB 1.528 40.084 38.460 0.160 0.000 1.288 3 Y HN 0.409 nan 8.280 nan 0.000 0.481 4 H N 3.410 122.632 119.070 0.254 0.000 2.762 4 H HA 0.610 5.166 4.556 -0.000 0.000 0.310 4 H C -1.002 174.388 175.328 0.104 0.000 1.004 4 H CA -1.146 54.985 56.048 0.139 0.000 1.267 4 H CB 0.125 29.942 29.762 0.092 0.000 1.437 4 H HN 0.661 nan 8.280 nan 0.000 0.498 5 I N 0.233 120.835 120.570 0.054 0.000 3.239 5 I HA 0.660 4.829 4.170 -0.000 0.000 0.314 5 I C -0.908 175.060 176.117 -0.248 0.000 1.126 5 I CA -1.074 60.164 61.300 -0.103 0.000 0.973 5 I CB 2.330 40.273 38.000 -0.095 0.000 1.252 5 I HN 0.260 nan 8.210 nan 0.000 0.463 6 S N 2.510 118.046 115.700 -0.273 0.000 2.437 6 S HA 0.733 5.203 4.470 -0.000 0.000 0.305 6 S C -0.389 173.935 174.600 -0.461 0.000 1.109 6 S CA -0.589 57.408 58.200 -0.339 0.000 1.099 6 S CB 0.980 64.047 63.200 -0.223 0.000 1.004 6 S HN 0.372 nan 8.310 nan 0.000 0.475 7 L N 2.161 122.952 121.223 -0.720 0.000 2.283 7 L HA 0.683 5.022 4.340 -0.000 0.000 0.259 7 L C -0.239 176.310 176.870 -0.535 0.000 1.027 7 L CA -1.012 53.373 54.840 -0.759 0.000 0.828 7 L CB 1.443 42.905 42.059 -0.996 0.000 1.380 7 L HN 0.428 nan 8.230 nan 0.000 0.425 8 E N -0.302 119.799 120.200 -0.165 0.000 2.320 8 E HA 0.603 4.953 4.350 -0.000 0.000 0.264 8 E C -1.545 175.265 176.600 0.349 0.000 0.923 8 E CA -0.757 55.705 56.400 0.103 0.000 0.796 8 E CB 2.814 32.550 29.700 0.060 0.000 1.262 8 E HN 0.509 nan 8.360 nan 0.000 0.428 9 H N -0.440 118.760 119.070 0.216 0.000 3.114 9 H HA 0.204 4.760 4.556 0.000 0.000 0.325 9 H C -1.532 173.868 175.328 0.120 0.000 1.206 9 H CA -0.332 55.818 56.048 0.170 0.000 1.316 9 H CB 1.011 30.873 29.762 0.168 0.000 1.981 9 H HN 0.363 nan 8.280 nan 0.000 0.527 10 E N 4.778 124.696 120.200 -0.471 0.000 2.179 10 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 10 E C -0.350 176.088 176.600 -0.269 0.000 0.945 10 E CA -1.021 55.242 56.400 -0.228 0.000 0.792 10 E CB 2.139 31.762 29.700 -0.127 0.000 1.125 10 E HN 0.277 nan 8.360 nan 0.000 0.397 11 I N 3.660 124.232 120.570 0.003 0.000 2.362 11 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 11 I C -0.701 175.516 176.117 0.167 0.000 0.994 11 I CA -0.836 60.518 61.300 0.090 0.000 1.158 11 I CB 0.904 38.992 38.000 0.146 0.000 1.315 11 I HN 0.367 nan 8.210 nan 0.000 0.451 12 L N 7.571 128.850 121.223 0.094 0.000 2.295 12 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 12 L C -0.462 176.525 176.870 0.194 0.000 1.035 12 L CA -0.504 54.400 54.840 0.106 0.000 0.806 12 L CB 1.356 43.258 42.059 -0.262 0.000 1.214 12 L HN 0.319 nan 8.230 nan 0.000 0.426 13 L N 2.651 124.119 121.223 0.407 0.000 2.526 13 L HA 0.424 4.764 4.340 -0.000 0.000 0.263 13 L C -0.721 176.542 176.870 0.655 0.000 0.943 13 L CA -0.365 54.804 54.840 0.547 0.000 0.859 13 L CB 1.780 44.208 42.059 0.615 0.000 1.313 13 L HN 0.506 nan 8.230 nan 0.000 0.406 14 H N 3.939 123.333 119.070 0.540 0.000 2.562 14 H HA 0.298 4.853 4.556 -0.000 0.000 0.352 14 H C -1.698 173.616 175.328 -0.023 0.000 1.125 14 H CA -1.289 54.958 56.048 0.331 0.000 1.379 14 H CB 0.669 30.616 29.762 0.309 0.000 1.464 14 H HN 0.366 nan 8.280 nan 0.000 0.563 15 P HA -0.301 nan 4.420 nan 0.000 0.217 15 P C 1.767 178.557 177.300 -0.850 0.000 1.158 15 P CA 2.777 65.168 63.100 -1.182 0.000 0.887 15 P CB 0.188 31.518 31.700 -0.617 0.000 0.792 16 R N -0.994 119.167 120.500 -0.566 0.000 2.185 16 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 16 R C 1.476 177.360 176.300 -0.694 0.000 1.159 16 R CA 2.067 57.753 56.100 -0.690 0.000 0.988 16 R CB -2.430 27.301 30.300 -0.949 0.000 0.871 16 R HN 0.432 nan 8.270 nan 0.000 0.458 17 Y N -1.842 118.470 120.300 0.019 0.000 2.720 17 Y HA 0.377 4.927 4.550 -0.000 0.000 0.277 17 Y C 0.894 176.976 175.900 0.304 0.000 1.144 17 Y CA -1.321 56.859 58.100 0.135 0.000 1.221 17 Y CB 0.205 38.750 38.460 0.142 0.000 1.163 17 Y HN 0.044 nan 8.280 nan 0.000 0.537 18 F N 0.983 121.008 119.950 0.126 0.000 2.502 18 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 18 F C 1.758 177.589 175.800 0.052 0.000 1.111 18 F CA 0.607 58.659 58.000 0.087 0.000 1.445 18 F CB -0.829 38.213 39.000 0.069 0.000 1.081 18 F HN 0.229 nan 8.300 nan 0.000 0.558 19 G N 0.977 109.922 108.800 0.242 0.000 2.880 19 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.617 19 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.617 19 G C -1.152 173.814 174.900 0.109 0.000 1.493 19 G CA -0.383 44.800 45.100 0.138 0.000 0.916 19 G HN 0.129 nan 8.290 nan 0.000 0.553 20 P HA -0.114 nan 4.420 nan 0.000 0.216 20 P C 0.642 177.967 177.300 0.042 0.000 1.150 20 P CA 1.997 65.127 63.100 0.049 0.000 0.843 20 P CB 0.060 31.777 31.700 0.030 0.000 0.787 21 N N -0.961 117.756 118.700 0.028 0.000 2.540 21 N HA 0.133 4.873 4.740 -0.000 0.000 0.275 21 N C 0.485 175.978 175.510 -0.029 0.000 1.053 21 N CA -0.508 52.542 53.050 0.001 0.000 0.876 21 N CB 0.623 39.102 38.487 -0.013 0.000 1.284 21 N HN -0.294 nan 8.380 nan 0.000 0.518 22 L N 4.116 125.303 121.223 -0.061 0.000 1.978 22 L HA -0.147 4.193 4.340 -0.000 0.000 0.218 22 L C 1.415 178.150 176.870 -0.224 0.000 1.075 22 L CA 1.815 56.541 54.840 -0.191 0.000 0.767 22 L CB -0.523 41.325 42.059 -0.352 0.000 0.890 22 L HN 0.642 nan 8.230 nan 0.000 0.434 23 L N 0.267 121.379 121.223 -0.186 0.000 2.064 23 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 23 L C 2.791 179.592 176.870 -0.116 0.000 1.077 23 L CA 2.413 57.161 54.840 -0.154 0.000 0.766 23 L CB -2.762 39.243 42.059 -0.091 0.000 0.890 23 L HN 0.690 nan 8.230 nan 0.000 0.435 24 N N -0.826 117.819 118.700 -0.091 0.000 2.106 24 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 24 N C 1.850 177.312 175.510 -0.080 0.000 1.029 24 N CA 1.990 54.992 53.050 -0.081 0.000 0.848 24 N CB -0.901 37.548 38.487 -0.063 0.000 1.007 24 N HN 0.420 nan 8.380 nan 0.000 0.423 25 T N 0.318 114.829 114.554 -0.071 0.000 2.622 25 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 25 T C 2.294 176.959 174.700 -0.058 0.000 1.047 25 T CA 1.667 63.741 62.100 -0.043 0.000 1.159 25 T CB -0.547 68.317 68.868 -0.005 0.000 0.863 25 T HN 0.308 nan 8.240 nan 0.000 0.422 26 V N 1.998 121.831 119.914 -0.135 0.000 2.278 26 V HA -0.250 3.869 4.120 -0.000 0.000 0.251 26 V C 3.035 179.114 176.094 -0.025 0.000 1.062 26 V CA 2.550 64.773 62.300 -0.128 0.000 1.038 26 V CB -1.272 30.392 31.823 -0.264 0.000 0.646 26 V HN 0.681 nan 8.190 nan 0.000 0.447 27 K N -0.493 119.892 120.400 -0.024 0.000 2.057 27 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 27 K C 2.229 178.864 176.600 0.058 0.000 1.049 27 K CA 2.374 58.691 56.287 0.051 0.000 0.931 27 K CB -1.396 31.095 32.500 -0.016 0.000 0.714 27 K HN 0.680 nan 8.250 nan 0.000 0.440 28 Q N 0.682 120.453 119.800 -0.048 0.000 2.167 28 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 28 Q C 2.352 178.377 176.000 0.041 0.000 0.970 28 Q CA 2.123 57.889 55.803 -0.062 0.000 0.855 28 Q CB -0.376 28.317 28.738 -0.075 0.000 0.911 28 Q HN 0.662 nan 8.270 nan 0.000 0.438 29 K N -0.223 120.205 120.400 0.047 0.000 2.103 29 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 29 K C 1.908 178.554 176.600 0.077 0.000 1.052 29 K CA 0.999 57.322 56.287 0.060 0.000 0.945 29 K CB -0.323 32.212 32.500 0.059 0.000 0.722 29 K HN 0.439 nan 8.250 nan 0.000 0.443 30 L N -0.197 121.082 121.223 0.095 0.000 1.994 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 30 L C 1.730 178.558 176.870 -0.071 0.000 1.071 30 L CA 1.782 56.621 54.840 -0.001 0.000 0.745 30 L CB -0.654 41.384 42.059 -0.035 0.000 0.892 30 L HN 0.100 nan 8.230 nan 0.000 0.431 31 F N 0.044 119.900 119.950 -0.157 0.000 2.154 31 F HA -0.235 4.291 4.527 -0.000 0.000 0.301 31 F C 2.468 178.205 175.800 -0.104 0.000 1.087 31 F CA 1.919 59.840 58.000 -0.131 0.000 1.274 31 F CB -1.461 37.492 39.000 -0.078 0.000 1.009 31 F HN 0.119 nan 8.300 nan 0.000 0.485 32 T N -1.294 113.326 114.554 0.110 0.000 2.951 32 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 32 T C 1.719 176.414 174.700 -0.009 0.000 1.073 32 T CA 1.247 63.375 62.100 0.046 0.000 1.134 32 T CB -0.163 68.731 68.868 0.042 0.000 0.884 32 T HN 0.312 nan 8.240 nan 0.000 0.479 33 E N 0.405 120.570 120.200 -0.058 0.000 2.250 33 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 33 E C 2.387 178.869 176.600 -0.196 0.000 0.986 33 E CA 0.630 56.971 56.400 -0.099 0.000 0.849 33 E CB 0.197 29.866 29.700 -0.053 0.000 0.797 33 E HN 0.452 nan 8.360 nan 0.000 0.482 34 V N -1.288 118.455 119.914 -0.284 0.000 2.788 34 V HA 0.089 4.209 4.120 -0.000 0.000 0.241 34 V C 0.608 176.636 176.094 -0.109 0.000 1.083 34 V CA 0.126 62.273 62.300 -0.254 0.000 1.103 34 V CB -0.080 31.504 31.823 -0.400 0.000 0.800 34 V HN -0.056 nan 8.190 nan 0.000 0.476 35 E N 1.469 121.602 120.200 -0.111 0.000 2.417 35 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 35 E C 1.176 177.793 176.600 0.027 0.000 1.000 35 E CA 0.848 57.230 56.400 -0.030 0.000 0.919 35 E CB 0.523 30.210 29.700 -0.021 0.000 0.955 35 E HN 0.754 nan 8.360 nan 0.000 0.455 36 G N 2.956 111.801 108.800 0.077 0.000 2.234 36 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.235 36 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.235 36 G C 0.595 175.574 174.900 0.132 0.000 0.997 36 G CA 0.309 45.475 45.100 0.110 0.000 0.623 36 G HN 0.672 nan 8.290 nan 0.000 0.514 37 T N -2.032 112.574 114.554 0.086 0.000 2.788 37 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 37 T C 0.331 175.062 174.700 0.051 0.000 1.007 37 T CA 0.163 62.298 62.100 0.059 0.000 1.005 37 T CB 2.104 70.984 68.868 0.022 0.000 1.012 37 T HN 1.486 nan 8.240 nan 0.000 0.530 38 C N 1.841 121.111 119.300 -0.049 0.000 3.086 38 C HA 0.871 5.331 4.460 -0.000 0.000 0.311 38 C C -0.503 174.381 174.990 -0.177 0.000 1.260 38 C CA 0.097 58.974 59.018 -0.235 0.000 1.426 38 C CB 0.880 28.223 27.740 -0.661 0.000 1.826 38 C HN 1.406 nan 8.230 nan 0.000 0.474 39 T N 0.996 115.438 114.554 -0.187 0.000 2.864 39 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 39 T C 0.793 175.377 174.700 -0.192 0.000 1.166 39 T CA 0.135 62.157 62.100 -0.131 0.000 1.007 39 T CB 1.339 70.186 68.868 -0.036 0.000 1.219 39 T HN 1.151 nan 8.240 nan 0.000 0.506 40 G N -0.035 108.656 108.800 -0.180 0.000 2.430 40 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 40 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 40 G C 1.228 175.991 174.900 -0.228 0.000 1.146 40 G CA 0.628 45.610 45.100 -0.197 0.000 0.793 40 G HN 0.807 nan 8.290 nan 0.000 0.537 41 K N -0.665 119.567 120.400 -0.281 0.000 2.025 41 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 41 K C 1.737 178.019 176.600 -0.530 0.000 1.049 41 K CA 1.201 57.209 56.287 -0.465 0.000 0.933 41 K CB -0.179 31.916 32.500 -0.675 0.000 0.714 41 K HN 0.492 nan 8.250 nan 0.000 0.438 42 Y N -0.960 119.270 120.300 -0.117 0.000 2.444 42 Y HA 0.242 4.791 4.550 -0.000 0.000 0.252 42 Y C 1.081 176.898 175.900 -0.139 0.000 1.091 42 Y CA -0.204 57.823 58.100 -0.122 0.000 1.276 42 Y CB 1.348 39.761 38.460 -0.079 0.000 1.170 42 Y HN 0.350 nan 8.280 nan 0.000 0.517 43 G N 1.062 109.828 108.800 -0.057 0.000 2.527 43 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.227 43 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.227 43 G C -0.735 174.101 174.900 -0.107 0.000 1.291 43 G CA -0.774 44.237 45.100 -0.148 0.000 0.904 43 G HN 0.047 nan 8.290 nan 0.000 0.577 44 F N 0.628 120.641 119.950 0.105 0.000 2.472 44 F HA 0.451 4.978 4.527 -0.000 0.000 0.364 44 F C 1.164 177.056 175.800 0.153 0.000 1.090 44 F CA -0.219 57.865 58.000 0.140 0.000 1.188 44 F CB 1.432 40.541 39.000 0.181 0.000 1.105 44 F HN 0.262 nan 8.300 nan 0.000 0.536 45 V N 6.246 126.321 119.914 0.270 0.000 2.356 45 V HA -0.006 4.114 4.120 -0.000 0.000 0.258 45 V C 1.286 177.509 176.094 0.214 0.000 1.065 45 V CA -0.189 62.234 62.300 0.206 0.000 0.935 45 V CB 0.015 31.918 31.823 0.133 0.000 1.061 45 V HN 0.667 nan 8.190 nan 0.000 0.484 46 I N 3.258 123.971 120.570 0.239 0.000 2.233 46 I HA 0.134 4.304 4.170 -0.000 0.000 0.243 46 I C 1.107 177.294 176.117 0.117 0.000 1.093 46 I CA 1.268 62.685 61.300 0.195 0.000 1.380 46 I CB -0.706 37.434 38.000 0.233 0.000 1.067 46 I HN 0.704 nan 8.210 nan 0.000 0.413 47 A N -0.417 122.461 122.820 0.097 0.000 2.590 47 A HA 0.535 4.855 4.320 -0.000 0.000 0.294 47 A C -1.133 176.452 177.584 0.001 0.000 1.046 47 A CA -0.501 51.556 52.037 0.034 0.000 0.684 47 A CB 0.877 19.904 19.000 0.045 0.000 1.279 47 A HN -0.198 nan 8.150 nan 0.000 0.415 48 V N 2.258 122.072 119.914 -0.166 0.000 2.427 48 V HA 0.269 4.389 4.120 -0.000 0.000 0.268 48 V C 1.287 177.336 176.094 -0.074 0.000 1.046 48 V CA 0.865 63.014 62.300 -0.252 0.000 0.970 48 V CB 0.720 31.953 31.823 -0.983 0.000 1.001 48 V HN 1.075 nan 8.190 nan 0.000 0.476 49 T N 3.673 118.284 114.554 0.094 0.000 2.770 49 T HA 0.037 4.387 4.350 -0.000 0.000 0.258 49 T C 0.635 175.435 174.700 0.168 0.000 1.039 49 T CA 1.247 63.445 62.100 0.163 0.000 1.143 49 T CB 0.205 69.278 68.868 0.341 0.000 0.866 49 T HN 0.729 nan 8.240 nan 0.000 0.428 50 T N 0.588 115.239 114.554 0.162 0.000 2.894 50 T HA 0.555 4.905 4.350 -0.000 0.000 0.309 50 T C -1.119 173.675 174.700 0.158 0.000 1.208 50 T CA -0.639 61.555 62.100 0.157 0.000 1.016 50 T CB 1.878 70.820 68.868 0.123 0.000 1.192 50 T HN 0.047 nan 8.240 nan 0.000 0.491 51 I N 2.634 123.302 120.570 0.163 0.000 2.306 51 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 51 I C 0.356 176.540 176.117 0.113 0.000 1.036 51 I CA -0.549 60.846 61.300 0.158 0.000 1.221 51 I CB 1.222 39.319 38.000 0.162 0.000 1.385 51 I HN 0.640 nan 8.210 nan 0.000 0.472 52 D N 3.961 124.420 120.400 0.098 0.000 2.077 52 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 52 D C 0.689 177.023 176.300 0.057 0.000 0.986 52 D CA 1.500 55.535 54.000 0.060 0.000 0.829 52 D CB 0.181 41.001 40.800 0.033 0.000 0.983 52 D HN 0.514 nan 8.370 nan 0.000 0.453 53 N N -0.174 118.567 118.700 0.068 0.000 2.308 53 N HA 0.133 4.873 4.740 -0.000 0.000 0.283 53 N C -1.845 173.710 175.510 0.075 0.000 1.105 53 N CA -0.410 52.676 53.050 0.060 0.000 0.840 53 N CB 1.812 40.327 38.487 0.046 0.000 1.633 53 N HN -0.238 nan 8.380 nan 0.000 0.476 54 I N 2.406 123.016 120.570 0.067 0.000 2.359 54 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 54 I C 1.447 177.621 176.117 0.096 0.000 1.018 54 I CA -0.366 60.984 61.300 0.083 0.000 1.173 54 I CB 0.222 38.250 38.000 0.047 0.000 1.326 54 I HN 0.557 nan 8.210 nan 0.000 0.462 55 G N 4.606 113.468 108.800 0.105 0.000 2.699 55 G HA2 0.341 4.300 3.960 -0.000 0.000 0.246 55 G HA3 0.341 4.300 3.960 -0.000 0.000 0.246 55 G C 0.234 175.194 174.900 0.101 0.000 1.219 55 G CA -0.344 44.806 45.100 0.083 0.000 0.866 55 G HN 0.780 nan 8.290 nan 0.000 0.572 56 A N -0.050 122.803 122.820 0.054 0.000 2.488 56 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 56 A C 1.183 178.751 177.584 -0.027 0.000 1.083 56 A CA 0.333 52.392 52.037 0.037 0.000 0.768 56 A CB -0.117 18.890 19.000 0.012 0.000 1.017 56 A HN 1.552 nan 8.150 nan 0.000 0.496 57 G N 1.040 109.780 108.800 -0.100 0.000 2.321 57 G HA2 0.397 4.357 3.960 -0.000 0.000 0.237 57 G HA3 0.397 4.357 3.960 -0.000 0.000 0.237 57 G C -0.115 174.617 174.900 -0.280 0.000 1.282 57 G CA -0.179 44.638 45.100 -0.472 0.000 0.886 57 G HN 0.836 nan 8.290 nan 0.000 0.528 58 V N 3.556 123.303 119.914 -0.277 0.000 2.407 58 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 58 V C -0.093 175.893 176.094 -0.180 0.000 1.037 58 V CA -0.435 61.766 62.300 -0.166 0.000 0.900 58 V CB 1.296 33.052 31.823 -0.112 0.000 0.983 58 V HN 0.547 nan 8.190 nan 0.000 0.459 59 I N 4.627 125.112 120.570 -0.142 0.000 2.390 59 I HA 0.526 4.696 4.170 -0.000 0.000 0.283 59 I C 0.383 176.421 176.117 -0.131 0.000 1.016 59 I CA 0.137 61.348 61.300 -0.148 0.000 1.151 59 I CB 1.652 39.588 38.000 -0.106 0.000 1.293 59 I HN 0.737 nan 8.210 nan 0.000 0.458 60 Q N 7.205 126.907 119.800 -0.164 0.000 2.368 60 Q HA 0.631 4.971 4.340 -0.000 0.000 0.263 60 Q C -2.681 173.234 176.000 -0.140 0.000 1.009 60 Q CA -1.931 53.795 55.803 -0.129 0.000 0.818 60 Q CB 0.381 29.049 28.738 -0.118 0.000 1.239 60 Q HN 0.409 nan 8.270 nan 0.000 0.464 61 P HA 0.186 nan 4.420 nan 0.000 0.261 61 P C 1.196 178.439 177.300 -0.095 0.000 1.165 61 P CA 2.238 65.283 63.100 -0.091 0.000 0.759 61 P CB 0.789 32.453 31.700 -0.060 0.000 0.772 62 G N 2.309 111.048 108.800 -0.101 0.000 2.697 62 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.200 62 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.200 62 G C -0.024 174.797 174.900 -0.132 0.000 1.106 62 G CA -0.627 44.422 45.100 -0.086 0.000 0.748 62 G HN 0.523 nan 8.290 nan 0.000 0.503 63 R N 1.017 121.359 120.500 -0.264 0.000 2.459 63 R HA 0.602 4.942 4.340 -0.000 0.000 0.281 63 R C 1.331 177.357 176.300 -0.458 0.000 1.050 63 R CA 0.514 56.300 56.100 -0.523 0.000 1.055 63 R CB 1.250 30.895 30.300 -1.092 0.000 1.045 63 R HN 0.408 nan 8.270 nan 0.000 0.495 64 G N 1.083 109.643 108.800 -0.401 0.000 3.159 64 G HA2 0.132 4.092 3.960 -0.000 0.000 0.232 64 G HA3 0.132 4.092 3.960 -0.000 0.000 0.232 64 G C -0.356 174.346 174.900 -0.330 0.000 1.116 64 G CA -0.099 44.884 45.100 -0.194 0.000 0.767 64 G HN 0.464 nan 8.290 nan 0.000 0.547 65 F N -0.643 119.033 119.950 -0.456 0.000 2.575 65 F HA 0.800 5.327 4.527 0.000 0.000 0.330 65 F C -0.564 175.142 175.800 -0.155 0.000 1.056 65 F CA -2.311 55.401 58.000 -0.481 0.000 0.964 65 F CB 1.547 40.116 39.000 -0.717 0.000 1.258 65 F HN -0.073 nan 8.300 nan 0.000 0.484 66 V N 3.624 123.643 119.914 0.175 0.000 2.547 66 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 66 V C -1.193 174.948 176.094 0.079 0.000 1.040 66 V CA -1.007 61.287 62.300 -0.010 0.000 0.913 66 V CB 1.614 33.370 31.823 -0.111 0.000 0.992 66 V HN 0.982 nan 8.190 nan 0.000 0.449 67 L N 7.233 128.426 121.223 -0.051 0.000 2.255 67 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 67 L C -1.454 175.335 176.870 -0.136 0.000 1.046 67 L CA -0.445 54.414 54.840 0.032 0.000 0.816 67 L CB 0.598 42.703 42.059 0.076 0.000 1.197 67 L HN 0.775 nan 8.230 nan 0.000 0.427 68 Y N 6.741 127.073 120.300 0.053 0.000 2.504 68 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 68 Y C -1.899 174.014 175.900 0.021 0.000 0.974 68 Y CA -2.448 55.664 58.100 0.021 0.000 1.232 68 Y CB 0.528 38.988 38.460 -0.000 0.000 1.108 68 Y HN 0.497 nan 8.280 nan 0.000 0.509 69 P HA 0.097 nan 4.420 nan 0.000 0.271 69 P C -0.722 176.656 177.300 0.130 0.000 1.216 69 P CA 0.132 63.292 63.100 0.101 0.000 0.776 69 P CB 1.963 33.702 31.700 0.064 0.000 0.881 70 V N 4.067 124.068 119.914 0.144 0.000 2.686 70 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 70 V C 0.161 176.386 176.094 0.219 0.000 1.065 70 V CA -0.657 61.745 62.300 0.171 0.000 0.894 70 V CB 2.179 34.106 31.823 0.173 0.000 1.004 70 V HN 0.436 nan 8.190 nan 0.000 0.424 71 K N 4.345 124.849 120.400 0.173 0.000 2.235 71 K HA 0.684 5.004 4.320 -0.000 0.000 0.266 71 K C -1.375 175.336 176.600 0.184 0.000 0.980 71 K CA -0.561 55.801 56.287 0.126 0.000 0.849 71 K CB 1.846 34.371 32.500 0.042 0.000 1.098 71 K HN 0.776 nan 8.250 nan 0.000 0.445 72 Y N -0.441 119.841 120.300 -0.029 0.000 2.588 72 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 72 Y C -1.036 174.818 175.900 -0.077 0.000 1.065 72 Y CA -1.472 56.600 58.100 -0.047 0.000 1.038 72 Y CB 1.167 39.588 38.460 -0.065 0.000 1.297 72 Y HN 0.082 nan 8.280 nan 0.000 0.467 73 K N 2.045 122.454 120.400 0.015 0.000 2.185 73 K HA 0.820 5.140 4.320 -0.000 0.000 0.269 73 K C -0.903 175.755 176.600 0.097 0.000 0.987 73 K CA -0.561 55.670 56.287 -0.092 0.000 0.865 73 K CB 1.793 34.222 32.500 -0.117 0.000 1.090 73 K HN 0.951 nan 8.250 nan 0.000 0.450 74 A N 3.232 126.097 122.820 0.075 0.000 2.566 74 A HA 0.691 5.011 4.320 -0.000 0.000 0.292 74 A C -0.876 176.883 177.584 0.292 0.000 1.112 74 A CA -0.818 51.336 52.037 0.196 0.000 0.707 74 A CB 1.042 20.141 19.000 0.166 0.000 1.302 74 A HN 0.656 nan 8.150 nan 0.000 0.409 75 I N 1.752 122.462 120.570 0.233 0.000 2.321 75 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 75 I C -0.272 176.021 176.117 0.293 0.000 0.998 75 I CA -0.665 60.782 61.300 0.244 0.000 1.227 75 I CB 1.477 39.554 38.000 0.129 0.000 1.368 75 I HN 0.556 nan 8.210 nan 0.000 0.466 76 V N 3.543 123.666 119.914 0.349 0.000 2.960 76 V HA 0.581 4.701 4.120 -0.000 0.000 0.315 76 V C -1.142 175.200 176.094 0.413 0.000 1.087 76 V CA -0.884 61.622 62.300 0.343 0.000 0.982 76 V CB 2.217 34.174 31.823 0.223 0.000 1.039 76 V HN 0.531 nan 8.190 nan 0.000 0.437 77 F N 3.272 123.329 119.950 0.179 0.000 2.403 77 F HA 0.844 5.370 4.527 -0.000 0.000 0.355 77 F C -0.187 175.614 175.800 0.001 0.000 1.119 77 F CA -0.800 57.150 58.000 -0.083 0.000 1.007 77 F CB 1.438 40.268 39.000 -0.284 0.000 1.194 77 F HN 0.727 nan 8.300 nan 0.000 0.443 78 R N 8.464 128.517 120.500 -0.745 0.000 2.412 78 R HA 0.501 4.841 4.340 -0.000 0.000 0.304 78 R C -3.062 172.530 176.300 -1.180 0.000 1.066 78 R CA -2.426 53.225 56.100 -0.750 0.000 0.923 78 R CB 1.051 31.009 30.300 -0.570 0.000 1.156 78 R HN 0.314 nan 8.270 nan 0.000 0.513 79 P HA 0.270 nan 4.420 nan 0.000 0.276 79 P C -1.096 175.743 177.300 -0.769 0.000 1.244 79 P CA -0.110 62.564 63.100 -0.711 0.000 0.801 79 P CB 0.878 32.413 31.700 -0.276 0.000 1.006 80 F N -0.906 118.988 119.950 -0.094 0.000 2.599 80 F HA 0.416 4.943 4.527 -0.000 0.000 0.311 80 F C 0.865 176.643 175.800 -0.038 0.000 1.076 80 F CA -1.209 56.753 58.000 -0.063 0.000 0.937 80 F CB 2.033 41.005 39.000 -0.046 0.000 1.282 80 F HN 0.147 nan 8.300 nan 0.000 0.460 81 K N 0.866 121.368 120.400 0.171 0.000 2.451 81 K HA 0.409 4.729 4.320 -0.000 0.000 0.280 81 K C 0.931 177.582 176.600 0.087 0.000 1.020 81 K CA 1.219 57.559 56.287 0.088 0.000 1.008 81 K CB 0.250 32.781 32.500 0.053 0.000 0.917 81 K HN 0.935 nan 8.250 nan 0.000 0.478 82 G N 2.692 111.530 108.800 0.064 0.000 2.213 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 82 G C -0.091 174.844 174.900 0.058 0.000 0.992 82 G CA 0.299 45.428 45.100 0.049 0.000 0.632 82 G HN 0.714 nan 8.290 nan 0.000 0.511 83 E N 0.735 120.988 120.200 0.089 0.000 2.313 83 E HA 0.507 4.857 4.350 -0.000 0.000 0.276 83 E C -0.105 176.541 176.600 0.077 0.000 1.031 83 E CA -0.567 55.890 56.400 0.096 0.000 0.857 83 E CB 1.172 30.961 29.700 0.148 0.000 1.040 83 E HN 0.160 nan 8.360 nan 0.000 0.408 84 V N 5.126 125.081 119.914 0.068 0.000 2.427 84 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 84 V C -0.264 175.876 176.094 0.076 0.000 1.034 84 V CA -0.539 61.798 62.300 0.063 0.000 0.893 84 V CB 1.323 33.177 31.823 0.051 0.000 0.982 84 V HN 0.566 nan 8.190 nan 0.000 0.452 85 V N 2.587 122.548 119.914 0.079 0.000 3.049 85 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 85 V C -1.088 175.050 176.094 0.073 0.000 1.148 85 V CA -1.017 61.340 62.300 0.095 0.000 0.990 85 V CB 2.491 34.392 31.823 0.131 0.000 1.039 85 V HN 0.720 nan 8.190 nan 0.000 0.430 86 D N 1.832 122.275 120.400 0.072 0.000 2.210 86 D HA 0.740 5.380 4.640 -0.000 0.000 0.249 86 D C -0.034 176.292 176.300 0.043 0.000 1.078 86 D CA 0.262 54.293 54.000 0.051 0.000 0.875 86 D CB 2.015 42.843 40.800 0.048 0.000 1.175 86 D HN 0.927 nan 8.370 nan 0.000 0.440 87 A N 1.579 124.416 122.820 0.029 0.000 2.435 87 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 87 A C -0.949 176.645 177.584 0.016 0.000 1.147 87 A CA -0.661 51.388 52.037 0.020 0.000 0.775 87 A CB 1.441 20.453 19.000 0.020 0.000 1.340 87 A HN 0.314 nan 8.150 nan 0.000 0.427 88 V N 1.121 121.043 119.914 0.014 0.000 2.417 88 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 88 V C -0.123 175.991 176.094 0.033 0.000 1.024 88 V CA -0.564 61.748 62.300 0.019 0.000 0.861 88 V CB 1.440 33.271 31.823 0.012 0.000 0.985 88 V HN 0.627 nan 8.190 nan 0.000 0.436 89 V N 4.845 124.782 119.914 0.039 0.000 2.521 89 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 89 V C 1.430 177.570 176.094 0.077 0.000 1.034 89 V CA 0.818 63.154 62.300 0.061 0.000 1.045 89 V CB 1.036 32.895 31.823 0.060 0.000 0.974 89 V HN 1.112 nan 8.190 nan 0.000 0.480 90 T N 0.988 115.607 114.554 0.109 0.000 3.000 90 T HA 0.188 4.538 4.350 -0.000 0.000 0.248 90 T C 0.421 175.184 174.700 0.106 0.000 1.034 90 T CA 0.133 62.289 62.100 0.094 0.000 1.060 90 T CB 0.349 69.271 68.868 0.089 0.000 0.983 90 T HN 0.588 nan 8.240 nan 0.000 0.482 91 Q N 0.397 120.303 119.800 0.175 0.000 2.352 91 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 91 Q C -2.323 173.848 176.000 0.286 0.000 1.006 91 Q CA -0.703 55.208 55.803 0.180 0.000 0.880 91 Q CB 2.706 31.488 28.738 0.073 0.000 1.392 91 Q HN 0.175 nan 8.270 nan 0.000 0.401 92 V N 3.495 123.565 119.914 0.260 0.000 2.394 92 V HA 0.558 4.678 4.120 -0.000 0.000 0.282 92 V C -0.346 175.950 176.094 0.337 0.000 1.031 92 V CA -0.479 62.032 62.300 0.351 0.000 0.881 92 V CB 1.390 33.442 31.823 0.383 0.000 0.982 92 V HN 0.810 nan 8.190 nan 0.000 0.451 93 N N 2.178 121.065 118.700 0.312 0.000 2.525 93 N HA 0.370 5.110 4.740 -0.000 0.000 0.270 93 N C 0.727 176.026 175.510 -0.351 0.000 1.321 93 N CA -0.803 52.316 53.050 0.116 0.000 0.797 93 N CB 1.778 40.463 38.487 0.331 0.000 1.529 93 N HN 0.579 nan 8.380 nan 0.000 0.491 94 K N 0.092 120.116 120.400 -0.627 0.000 2.504 94 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 94 K C 0.372 176.807 176.600 -0.275 0.000 1.036 94 K CA 0.855 56.565 56.287 -0.962 0.000 0.984 94 K CB 0.078 32.279 32.500 -0.499 0.000 0.788 94 K HN 0.208 nan 8.250 nan 0.000 0.488 95 V N 0.335 120.233 119.914 -0.026 0.000 3.174 95 V HA 0.197 4.316 4.120 -0.000 0.000 0.254 95 V C 1.057 177.259 176.094 0.180 0.000 1.120 95 V CA 0.887 63.270 62.300 0.138 0.000 1.114 95 V CB 0.409 32.378 31.823 0.242 0.000 0.756 95 V HN 0.709 nan 8.190 nan 0.000 0.467 96 G N -0.508 108.346 108.800 0.090 0.000 2.398 96 G HA2 0.313 4.273 3.960 -0.000 0.000 0.251 96 G HA3 0.313 4.273 3.960 -0.000 0.000 0.251 96 G C -2.326 172.400 174.900 -0.291 0.000 1.277 96 G CA -0.607 44.331 45.100 -0.270 0.000 0.927 96 G HN -0.096 nan 8.290 nan 0.000 0.477 97 L N 0.473 121.308 121.223 -0.646 0.000 2.349 97 L HA 0.772 5.111 4.340 -0.000 0.000 0.278 97 L C -1.156 175.496 176.870 -0.363 0.000 0.996 97 L CA -0.971 53.664 54.840 -0.341 0.000 0.825 97 L CB 1.127 42.968 42.059 -0.364 0.000 1.243 97 L HN 0.386 nan 8.230 nan 0.000 0.412 98 F N 2.353 122.344 119.950 0.069 0.000 2.391 98 F HA 0.603 5.130 4.527 -0.000 0.000 0.359 98 F C 0.923 176.766 175.800 0.072 0.000 1.122 98 F CA -0.387 57.712 58.000 0.166 0.000 1.120 98 F CB 1.511 40.626 39.000 0.192 0.000 1.142 98 F HN 0.512 nan 8.300 nan 0.000 0.483 99 T N -0.237 114.423 114.554 0.177 0.000 2.883 99 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 99 T C -0.978 173.783 174.700 0.102 0.000 1.041 99 T CA -0.826 61.337 62.100 0.104 0.000 1.007 99 T CB 2.309 71.199 68.868 0.037 0.000 1.220 99 T HN 0.565 nan 8.240 nan 0.000 0.552 100 E N -0.001 120.231 120.200 0.053 0.000 2.291 100 E HA 0.467 4.817 4.350 -0.000 0.000 0.276 100 E C -1.483 175.101 176.600 -0.026 0.000 0.896 100 E CA -0.625 55.786 56.400 0.019 0.000 0.774 100 E CB 1.961 31.666 29.700 0.008 0.000 1.227 100 E HN 0.630 nan 8.360 nan 0.000 0.413 101 I N 4.133 124.660 120.570 -0.072 0.000 2.405 101 I HA 0.330 4.500 4.170 -0.000 0.000 0.280 101 I C 0.956 176.867 176.117 -0.343 0.000 1.027 101 I CA -0.159 61.054 61.300 -0.144 0.000 1.161 101 I CB 0.994 38.945 38.000 -0.081 0.000 1.300 101 I HN 0.888 nan 8.210 nan 0.000 0.463 102 G N 8.078 116.720 108.800 -0.262 0.000 2.629 102 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.313 102 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.313 102 G C -1.368 173.335 174.900 -0.330 0.000 1.217 102 G CA 0.390 45.311 45.100 -0.298 0.000 0.994 102 G HN 0.511 nan 8.290 nan 0.000 0.549 103 P HA 0.220 nan 4.420 nan 0.000 0.257 103 P C 0.714 177.643 177.300 -0.618 0.000 1.241 103 P CA 0.618 63.388 63.100 -0.549 0.000 0.816 103 P CB 0.310 31.578 31.700 -0.719 0.000 1.150 104 M N 1.359 120.643 119.600 -0.526 0.000 2.238 104 M HA 0.334 4.814 4.480 -0.000 0.000 0.350 104 M C -0.183 176.123 176.300 0.010 0.000 1.138 104 M CA -0.582 54.623 55.300 -0.158 0.000 1.040 104 M CB 1.789 34.445 32.600 0.094 0.000 1.639 104 M HN -0.188 nan 8.290 nan 0.000 0.451 105 S N 3.980 119.760 115.700 0.134 0.000 2.610 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 105 S C -0.594 174.139 174.600 0.221 0.000 1.274 105 S CA -0.796 57.499 58.200 0.158 0.000 1.023 105 S CB 1.441 64.741 63.200 0.167 0.000 0.962 105 S HN 0.874 nan 8.310 nan 0.000 0.523 106 C N 4.000 123.416 119.300 0.192 0.000 2.551 106 C HA 0.724 5.183 4.460 -0.000 0.000 0.332 106 C C -1.210 173.876 174.990 0.161 0.000 1.139 106 C CA -0.930 58.201 59.018 0.187 0.000 1.328 106 C CB 0.059 27.869 27.740 0.117 0.000 1.903 106 C HN 0.910 nan 8.230 nan 0.000 0.459 107 F N 6.690 126.632 119.950 -0.013 0.000 2.427 107 F HA 0.741 5.268 4.527 -0.000 0.000 0.346 107 F C -0.330 175.368 175.800 -0.170 0.000 1.120 107 F CA -1.047 56.837 58.000 -0.193 0.000 1.033 107 F CB 0.924 39.768 39.000 -0.260 0.000 1.126 107 F HN 0.540 nan 8.300 nan 0.000 0.462 108 I N 5.388 125.341 120.570 -1.029 0.000 2.306 108 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 108 I C 0.247 175.680 176.117 -1.140 0.000 1.036 108 I CA -0.531 60.304 61.300 -0.775 0.000 1.221 108 I CB 1.132 38.830 38.000 -0.504 0.000 1.385 108 I HN 0.550 nan 8.210 nan 0.000 0.472 109 S N 5.545 120.817 115.700 -0.715 0.000 2.549 109 S HA 0.048 4.518 4.470 -0.000 0.000 0.286 109 S C 1.512 175.952 174.600 -0.267 0.000 1.314 109 S CA -0.118 57.852 58.200 -0.384 0.000 1.062 109 S CB 0.596 63.795 63.200 -0.002 0.000 0.865 109 S HN 0.726 nan 8.310 nan 0.000 0.498 110 R N 2.736 123.143 120.500 -0.155 0.000 2.127 110 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 110 R C 2.057 178.348 176.300 -0.015 0.000 1.134 110 R CA 1.796 57.846 56.100 -0.082 0.000 0.975 110 R CB -0.498 29.836 30.300 0.057 0.000 0.865 110 R HN 0.917 nan 8.270 nan 0.000 0.447 111 H N -0.368 118.675 119.070 -0.046 0.000 2.518 111 H HA 0.002 4.558 4.556 -0.000 0.000 0.289 111 H C 0.416 175.717 175.328 -0.046 0.000 1.051 111 H CA 1.518 57.553 56.048 -0.023 0.000 1.280 111 H CB 0.328 30.090 29.762 -0.001 0.000 1.380 111 H HN 0.193 nan 8.280 nan 0.000 0.566 112 S N 0.380 116.060 115.700 -0.034 0.000 2.582 112 S HA 0.268 4.738 4.470 -0.000 0.000 0.234 112 S C 0.452 174.973 174.600 -0.131 0.000 0.961 112 S CA -0.301 57.854 58.200 -0.075 0.000 0.953 112 S CB 0.447 63.614 63.200 -0.055 0.000 0.800 112 S HN 0.199 nan 8.310 nan 0.000 0.471 113 I N 2.696 123.177 120.570 -0.148 0.000 2.377 113 I HA 0.348 4.517 4.170 -0.000 0.000 0.293 113 I C -2.552 173.511 176.117 -0.090 0.000 0.987 113 I CA -2.691 58.522 61.300 -0.145 0.000 1.185 113 I CB 1.639 39.519 38.000 -0.200 0.000 1.341 113 I HN -0.128 nan 8.210 nan 0.000 0.455 114 P HA -0.028 nan 4.420 nan 0.000 0.266 114 P C 0.613 177.903 177.300 -0.016 0.000 1.193 114 P CA 0.081 63.152 63.100 -0.048 0.000 0.770 114 P CB 0.519 32.195 31.700 -0.041 0.000 0.836 115 S N 0.741 116.430 115.700 -0.018 0.000 2.474 115 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 115 S C 1.166 175.781 174.600 0.025 0.000 0.997 115 S CA 0.998 59.201 58.200 0.005 0.000 0.949 115 S CB -0.755 62.440 63.200 -0.009 0.000 0.766 115 S HN 0.439 nan 8.310 nan 0.000 0.517 116 E N 1.229 121.440 120.200 0.017 0.000 2.338 116 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 116 E C 0.360 176.989 176.600 0.048 0.000 1.007 116 E CA 0.521 56.934 56.400 0.022 0.000 0.849 116 E CB -0.246 29.458 29.700 0.007 0.000 0.774 116 E HN 0.470 nan 8.360 nan 0.000 0.506 117 M N 2.594 122.243 119.600 0.082 0.000 2.923 117 M HA 0.114 4.594 4.480 -0.000 0.000 0.311 117 M C -0.174 176.255 176.300 0.214 0.000 1.376 117 M CA -0.048 55.346 55.300 0.156 0.000 1.468 117 M CB -0.746 31.970 32.600 0.193 0.000 1.151 117 M HN 0.105 nan 8.290 nan 0.000 0.517 118 E N 1.215 121.477 120.200 0.103 0.000 2.404 118 E HA 0.189 4.538 4.350 -0.000 0.000 0.261 118 E C -0.928 175.647 176.600 -0.043 0.000 1.074 118 E CA -0.457 55.977 56.400 0.057 0.000 0.917 118 E CB 0.872 30.575 29.700 0.005 0.000 0.965 118 E HN 0.341 nan 8.360 nan 0.000 0.433 119 F N 2.287 122.056 119.950 -0.302 0.000 2.412 119 F HA 0.250 4.777 4.527 -0.000 0.000 0.348 119 F C -0.617 174.991 175.800 -0.320 0.000 1.102 119 F CA -0.919 56.705 58.000 -0.627 0.000 1.196 119 F CB 1.229 39.878 39.000 -0.586 0.000 1.144 119 F HN 0.488 nan 8.300 nan 0.000 0.541 120 D N 8.199 127.907 120.400 -1.154 0.000 2.389 120 D HA 0.309 4.949 4.640 -0.000 0.000 0.256 120 D C -2.107 173.557 176.300 -1.059 0.000 1.239 120 D CA -2.308 51.161 54.000 -0.885 0.000 0.925 120 D CB 1.755 42.311 40.800 -0.408 0.000 1.145 120 D HN 0.263 nan 8.370 nan 0.000 0.542 121 P HA -0.068 nan 4.420 nan 0.000 0.218 121 P C 0.761 177.908 177.300 -0.254 0.000 1.152 121 P CA 0.568 63.325 63.100 -0.572 0.000 0.826 121 P CB 0.596 32.126 31.700 -0.283 0.000 0.790 122 N N 0.104 118.658 118.700 -0.243 0.000 2.459 122 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 122 N C 1.137 176.576 175.510 -0.119 0.000 1.046 122 N CA 0.427 53.393 53.050 -0.140 0.000 0.904 122 N CB -0.536 37.878 38.487 -0.121 0.000 0.964 122 N HN 0.169 nan 8.380 nan 0.000 0.444 123 S N 0.508 116.115 115.700 -0.155 0.000 2.566 123 S HA 0.092 4.562 4.470 -0.000 0.000 0.280 123 S C 1.574 176.137 174.600 -0.061 0.000 1.343 123 S CA 0.395 58.533 58.200 -0.104 0.000 1.036 123 S CB 0.374 63.505 63.200 -0.116 0.000 0.866 123 S HN 0.475 nan 8.310 nan 0.000 0.526 124 N N 4.353 123.030 118.700 -0.037 0.000 2.004 124 N HA -0.027 4.713 4.740 -0.000 0.000 0.196 124 N C -1.905 173.601 175.510 -0.008 0.000 1.080 124 N CA 1.486 54.525 53.050 -0.019 0.000 0.881 124 N CB -2.428 36.053 38.487 -0.011 0.000 1.073 124 N HN 0.681 nan 8.380 nan 0.000 0.439 125 P HA 0.353 nan 4.420 nan 0.000 0.287 125 P C -2.491 174.826 177.300 0.028 0.000 1.281 125 P CA -1.180 61.935 63.100 0.025 0.000 0.781 125 P CB 1.336 33.057 31.700 0.034 0.000 0.903 126 P HA -0.064 nan 4.420 nan 0.000 0.266 126 P C -0.245 177.117 177.300 0.104 0.000 1.186 126 P CA 0.409 63.541 63.100 0.052 0.000 0.767 126 P CB 0.216 32.021 31.700 0.175 0.000 0.820 127 C N 1.240 120.572 119.300 0.052 0.000 3.284 127 C HA 0.613 5.073 4.460 -0.000 0.000 0.348 127 C C -1.860 173.183 174.990 0.089 0.000 1.448 127 C CA -0.853 58.251 59.018 0.143 0.000 1.223 127 C CB 0.395 28.183 27.740 0.080 0.000 1.588 127 C HN 0.418 nan 8.230 nan 0.000 0.451 128 Y N 1.851 122.224 120.300 0.121 0.000 2.350 128 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 128 Y C 0.393 176.323 175.900 0.050 0.000 0.961 128 Y CA -0.093 58.076 58.100 0.115 0.000 1.100 128 Y CB 1.528 40.053 38.460 0.108 0.000 1.179 128 Y HN 0.894 nan 8.280 nan 0.000 0.454 129 K N -0.614 119.856 120.400 0.116 0.000 2.495 129 K HA 0.765 5.085 4.320 -0.000 0.000 0.268 129 K C -1.130 175.501 176.600 0.052 0.000 1.008 129 K CA -1.131 55.197 56.287 0.068 0.000 0.882 129 K CB 1.572 34.084 32.500 0.019 0.000 1.443 129 K HN 0.454 nan 8.250 nan 0.000 0.447 130 T N -1.305 113.270 114.554 0.034 0.000 2.909 130 T HA 0.171 4.520 4.350 -0.000 0.000 0.289 130 T C 1.493 176.197 174.700 0.007 0.000 1.005 130 T CA -0.745 61.368 62.100 0.022 0.000 1.084 130 T CB 0.814 69.691 68.868 0.014 0.000 0.975 130 T HN 0.879 nan 8.240 nan 0.000 0.509 131 M N 0.343 119.944 119.600 0.002 0.000 2.337 131 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 131 M C 1.262 177.557 176.300 -0.007 0.000 1.067 131 M CA 2.063 57.359 55.300 -0.007 0.000 1.074 131 M CB -0.844 31.752 32.600 -0.006 0.000 1.395 131 M HN 0.617 nan 8.290 nan 0.000 0.431 132 D N 1.031 121.429 120.400 -0.004 0.000 2.371 132 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 132 D C 1.345 177.643 176.300 -0.003 0.000 0.986 132 D CA 1.735 55.733 54.000 -0.004 0.000 0.899 132 D CB 0.082 40.880 40.800 -0.003 0.000 0.902 132 D HN 0.670 nan 8.370 nan 0.000 0.530 133 E N -0.255 119.944 120.200 -0.003 0.000 3.562 133 E HA -0.401 3.948 4.350 -0.000 0.000 0.298 133 E C 1.085 177.687 176.600 0.003 0.000 0.830 133 E CA 1.496 57.895 56.400 -0.002 0.000 1.013 133 E CB -2.916 26.780 29.700 -0.007 0.000 1.510 133 E HN 0.576 nan 8.360 nan 0.000 0.463 134 D N -0.843 119.559 120.400 0.003 0.000 2.087 134 D HA 0.045 4.685 4.640 -0.000 0.000 0.192 134 D C 0.881 177.186 176.300 0.008 0.000 0.993 134 D CA 1.609 55.611 54.000 0.003 0.000 0.828 134 D CB 0.070 40.871 40.800 0.001 0.000 0.968 134 D HN 0.761 nan 8.370 nan 0.000 0.448 135 I N 0.568 121.145 120.570 0.012 0.000 2.378 135 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 135 I C -1.028 175.108 176.117 0.032 0.000 0.992 135 I CA -0.756 60.554 61.300 0.018 0.000 1.154 135 I CB 2.205 40.214 38.000 0.014 0.000 1.315 135 I HN -0.238 nan 8.210 nan 0.000 0.448 136 V N 7.725 127.660 119.914 0.035 0.000 2.525 136 V HA 0.459 4.578 4.120 -0.000 0.000 0.299 136 V C -0.209 175.922 176.094 0.062 0.000 1.034 136 V CA -0.455 61.875 62.300 0.051 0.000 0.863 136 V CB 2.165 34.010 31.823 0.036 0.000 0.999 136 V HN 0.472 nan 8.190 nan 0.000 0.423 137 I N 5.762 126.389 120.570 0.096 0.000 2.354 137 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 137 I C 0.026 176.222 176.117 0.133 0.000 0.989 137 I CA -0.197 61.161 61.300 0.097 0.000 1.188 137 I CB 1.653 39.707 38.000 0.090 0.000 1.342 137 I HN 0.847 nan 8.210 nan 0.000 0.457 138 Q N 4.433 124.295 119.800 0.103 0.000 2.857 138 Q HA 0.414 4.754 4.340 -0.000 0.000 0.319 138 Q C -0.902 175.155 176.000 0.096 0.000 0.963 138 Q CA -1.085 54.788 55.803 0.115 0.000 0.770 138 Q CB 1.203 29.992 28.738 0.085 0.000 1.492 138 Q HN 0.505 nan 8.270 nan 0.000 0.493 139 Q N 0.214 120.071 119.800 0.096 0.000 2.315 139 Q HA -0.027 4.312 4.340 -0.000 0.000 0.289 139 Q C -0.704 175.330 176.000 0.056 0.000 1.044 139 Q CA 1.677 57.528 55.803 0.080 0.000 0.920 139 Q CB 0.160 28.942 28.738 0.074 0.000 1.214 139 Q HN 0.794 nan 8.270 nan 0.000 0.392 140 D N 1.275 121.705 120.400 0.049 0.000 2.876 140 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 140 D C -1.247 175.072 176.300 0.032 0.000 1.014 140 D CA 1.229 55.250 54.000 0.035 0.000 1.012 140 D CB -0.649 40.168 40.800 0.029 0.000 1.080 140 D HN 0.676 nan 8.370 nan 0.000 0.438 141 D N 0.826 121.249 120.400 0.038 0.000 2.313 141 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 141 D C 0.225 176.541 176.300 0.027 0.000 1.094 141 D CA 0.150 54.169 54.000 0.032 0.000 0.925 141 D CB 0.676 41.499 40.800 0.038 0.000 1.188 141 D HN 0.227 nan 8.370 nan 0.000 0.430 142 E N 0.880 121.093 120.200 0.022 0.000 2.146 142 E HA 0.415 4.765 4.350 -0.000 0.000 0.282 142 E C -0.192 176.420 176.600 0.019 0.000 0.989 142 E CA -0.437 55.975 56.400 0.020 0.000 0.799 142 E CB 1.188 30.900 29.700 0.019 0.000 1.088 142 E HN 0.369 nan 8.360 nan 0.000 0.397 143 I N -0.906 119.673 120.570 0.015 0.000 2.957 143 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 143 I C -0.528 175.597 176.117 0.014 0.000 1.063 143 I CA -1.243 60.063 61.300 0.010 0.000 1.033 143 I CB 1.987 39.983 38.000 -0.008 0.000 1.230 143 I HN 0.189 nan 8.210 nan 0.000 0.447 144 R N 3.580 124.090 120.500 0.017 0.000 2.294 144 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 144 R C -1.178 175.131 176.300 0.016 0.000 0.984 144 R CA -0.693 55.423 56.100 0.027 0.000 0.861 144 R CB 1.768 32.094 30.300 0.043 0.000 1.104 144 R HN 0.685 nan 8.270 nan 0.000 0.451 145 L N -0.016 121.218 121.223 0.019 0.000 2.327 145 L HA 0.708 5.048 4.340 -0.000 0.000 0.258 145 L C -0.830 176.055 176.870 0.025 0.000 1.024 145 L CA -1.001 53.844 54.840 0.007 0.000 0.825 145 L CB 1.452 43.504 42.059 -0.011 0.000 1.386 145 L HN 0.288 nan 8.230 nan 0.000 0.417 146 K N 1.559 121.969 120.400 0.018 0.000 2.274 146 K HA 0.631 4.951 4.320 -0.000 0.000 0.262 146 K C -1.132 175.484 176.600 0.027 0.000 0.961 146 K CA -0.429 55.876 56.287 0.029 0.000 0.833 146 K CB 1.098 33.614 32.500 0.026 0.000 1.102 146 K HN 0.757 nan 8.250 nan 0.000 0.436 147 I N 5.687 126.283 120.570 0.042 0.000 2.452 147 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 147 I C 0.729 176.867 176.117 0.036 0.000 1.079 147 I CA -0.295 61.030 61.300 0.043 0.000 1.387 147 I CB 1.261 39.293 38.000 0.054 0.000 1.404 147 I HN 0.577 nan 8.210 nan 0.000 0.522 148 V N 5.686 125.617 119.914 0.028 0.000 3.174 148 V HA 0.246 4.366 4.120 -0.000 0.000 0.254 148 V C 0.912 177.018 176.094 0.021 0.000 1.120 148 V CA 0.720 63.035 62.300 0.025 0.000 1.114 148 V CB 0.162 31.999 31.823 0.023 0.000 0.756 148 V HN 0.935 nan 8.190 nan 0.000 0.467 149 G N -0.394 108.416 108.800 0.017 0.000 2.667 149 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 149 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 149 G C -0.888 173.987 174.900 -0.043 0.000 1.467 149 G CA 0.196 45.291 45.100 -0.008 0.000 0.852 149 G HN 0.116 nan 8.290 nan 0.000 0.521 150 T N -1.110 113.384 114.554 -0.100 0.000 2.916 150 T HA 0.887 5.237 4.350 -0.000 0.000 0.292 150 T C -0.616 173.893 174.700 -0.319 0.000 1.055 150 T CA -0.997 60.988 62.100 -0.191 0.000 1.009 150 T CB 2.810 71.585 68.868 -0.156 0.000 1.118 150 T HN 0.560 nan 8.240 nan 0.000 0.497 151 R N 0.118 120.273 120.500 -0.576 0.000 2.740 151 R HA 0.710 5.050 4.340 -0.000 0.000 0.273 151 R C -1.901 174.065 176.300 -0.558 0.000 0.998 151 R CA -0.797 54.893 56.100 -0.684 0.000 0.900 151 R CB 2.336 31.876 30.300 -1.267 0.000 1.223 151 R HN 0.635 nan 8.270 nan 0.000 0.466 152 V N 1.014 120.754 119.914 -0.290 0.000 2.419 152 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 152 V C -1.215 174.864 176.094 -0.025 0.000 1.017 152 V CA -0.083 62.130 62.300 -0.145 0.000 0.844 152 V CB 1.245 32.983 31.823 -0.141 0.000 1.011 152 V HN 0.882 nan 8.190 nan 0.000 0.429 153 D N 4.286 124.743 120.400 0.096 0.000 2.462 153 D HA 0.626 5.266 4.640 -0.000 0.000 0.245 153 D C 0.414 176.769 176.300 0.092 0.000 1.122 153 D CA 0.159 54.240 54.000 0.135 0.000 0.864 153 D CB 1.468 42.428 40.800 0.268 0.000 1.098 153 D HN 1.903 nan 8.370 nan 0.000 0.541 154 K N 0.259 120.686 120.400 0.045 0.000 3.549 154 K HA 0.148 4.467 4.320 -0.000 0.000 0.275 154 K C 1.384 177.993 176.600 0.015 0.000 1.060 154 K CA 1.786 58.092 56.287 0.030 0.000 0.812 154 K CB -3.054 29.471 32.500 0.041 0.000 1.374 154 K HN 2.562 nan 8.250 nan 0.000 0.455 155 N N -1.792 116.899 118.700 -0.015 0.000 2.805 155 N HA -0.256 4.484 4.740 -0.000 0.000 0.241 155 N C 0.365 175.812 175.510 -0.106 0.000 1.007 155 N CA 2.615 55.633 53.050 -0.054 0.000 0.961 155 N CB -1.582 36.887 38.487 -0.031 0.000 1.121 155 N HN 1.775 nan 8.380 nan 0.000 0.600 156 D N -0.781 119.593 120.400 -0.044 0.000 2.193 156 D HA 0.696 5.336 4.640 -0.000 0.000 0.244 156 D C -0.039 176.264 176.300 0.005 0.000 1.064 156 D CA -0.401 53.576 54.000 -0.038 0.000 0.845 156 D CB 0.837 41.717 40.800 0.133 0.000 1.148 156 D HN 0.552 nan 8.370 nan 0.000 0.464 157 I N 3.990 124.502 120.570 -0.098 0.000 2.437 157 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 157 I C -0.462 175.850 176.117 0.324 0.000 0.984 157 I CA -0.930 60.376 61.300 0.009 0.000 1.214 157 I CB 0.865 38.799 38.000 -0.111 0.000 1.365 157 I HN 0.340 nan 8.210 nan 0.000 0.469 158 F N 3.771 123.805 119.950 0.139 0.000 2.626 158 F HA 0.947 5.474 4.527 -0.000 0.000 0.311 158 F C -0.778 175.089 175.800 0.112 0.000 1.088 158 F CA -0.879 57.214 58.000 0.154 0.000 0.949 158 F CB 1.306 40.382 39.000 0.128 0.000 1.322 158 F HN 0.441 nan 8.300 nan 0.000 0.461 159 A N 1.748 124.749 122.820 0.302 0.000 2.485 159 A HA 0.890 5.210 4.320 -0.000 0.000 0.292 159 A C -1.521 176.207 177.584 0.240 0.000 1.147 159 A CA -0.994 51.135 52.037 0.154 0.000 0.750 159 A CB 1.523 20.587 19.000 0.106 0.000 1.331 159 A HN 0.813 nan 8.150 nan 0.000 0.419 160 I N 0.728 121.386 120.570 0.146 0.000 2.465 160 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 160 I C 0.586 176.737 176.117 0.058 0.000 1.014 160 I CA -0.435 60.950 61.300 0.142 0.000 1.093 160 I CB 2.115 40.205 38.000 0.150 0.000 1.267 160 I HN 0.795 nan 8.210 nan 0.000 0.431 161 G N 2.928 111.729 108.800 0.001 0.000 2.735 161 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 161 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 161 G C -1.425 173.432 174.900 -0.072 0.000 1.279 161 G CA -0.463 44.620 45.100 -0.028 0.000 1.019 161 G HN 0.493 nan 8.290 nan 0.000 0.497 162 S N -1.565 114.100 115.700 -0.058 0.000 2.564 162 S HA 0.528 4.997 4.470 -0.000 0.000 0.274 162 S C -0.921 173.639 174.600 -0.067 0.000 1.124 162 S CA -0.508 57.651 58.200 -0.069 0.000 0.869 162 S CB 1.681 64.862 63.200 -0.031 0.000 1.105 162 S HN 0.323 nan 8.310 nan 0.000 0.472 163 L N 3.566 124.738 121.223 -0.085 0.000 3.014 163 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 163 L C 1.316 178.152 176.870 -0.058 0.000 1.207 163 L CA 0.165 54.961 54.840 -0.072 0.000 1.017 163 L CB 0.289 42.285 42.059 -0.105 0.000 1.360 163 L HN 0.669 nan 8.230 nan 0.000 0.560 164 M N -1.219 118.351 119.600 -0.049 0.000 2.319 164 M HA 0.031 4.510 4.480 -0.000 0.000 0.265 164 M C 0.337 176.621 176.300 -0.027 0.000 1.068 164 M CA 0.860 56.134 55.300 -0.042 0.000 1.118 164 M CB -0.669 31.908 32.600 -0.037 0.000 1.395 164 M HN 0.096 nan 8.290 nan 0.000 0.435 165 D N 1.266 121.660 120.400 -0.009 0.000 2.383 165 D HA 0.105 4.745 4.640 -0.000 0.000 0.248 165 D C -0.159 176.144 176.300 0.004 0.000 1.170 165 D CA -0.127 53.878 54.000 0.009 0.000 0.977 165 D CB 0.737 41.558 40.800 0.035 0.000 1.120 165 D HN 0.119 nan 8.370 nan 0.000 0.481 166 D N -0.093 120.318 120.400 0.018 0.000 2.399 166 D HA -0.016 4.623 4.640 -0.000 0.000 0.241 166 D C 0.169 176.512 176.300 0.072 0.000 1.133 166 D CA 0.394 54.360 54.000 -0.057 0.000 0.890 166 D CB 0.418 41.202 40.800 -0.027 0.000 1.201 166 D HN 0.428 nan 8.370 nan 0.000 0.432 167 Y N -1.530 118.768 120.300 -0.003 0.000 4.032 167 Y HA -0.252 4.298 4.550 -0.000 0.000 0.230 167 Y C -0.071 175.828 175.900 -0.002 0.000 1.202 167 Y CA 0.034 58.134 58.100 -0.001 0.000 1.878 167 Y CB -1.786 36.675 38.460 0.002 0.000 1.586 167 Y HN 0.285 nan 8.280 nan 0.000 0.673 168 L N -0.981 120.278 121.223 0.059 0.000 2.309 168 L HA 0.926 5.266 4.340 -0.000 0.000 0.261 168 L C 0.924 177.797 176.870 0.005 0.000 1.021 168 L CA -0.341 54.522 54.840 0.038 0.000 0.823 168 L CB 2.135 44.205 42.059 0.018 0.000 1.366 168 L HN 0.283 nan 8.230 nan 0.000 0.423 169 G N 0.414 109.213 108.800 -0.001 0.000 2.384 169 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.200 169 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.200 169 G C -1.263 173.639 174.900 0.003 0.000 1.205 169 G CA -0.632 44.460 45.100 -0.012 0.000 1.116 169 G HN 0.485 nan 8.290 nan 0.000 0.547 170 L N 0.588 121.814 121.223 0.005 0.000 2.514 170 L HA 0.535 4.875 4.340 -0.000 0.000 0.280 170 L C 0.916 177.799 176.870 0.021 0.000 1.223 170 L CA 0.264 55.112 54.840 0.014 0.000 0.864 170 L CB 0.811 42.881 42.059 0.017 0.000 1.118 170 L HN 0.813 nan 8.230 nan 0.000 0.494 171 V N 0.000 119.928 119.914 0.023 0.000 2.409 171 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 171 V CA 0.000 62.316 62.300 0.027 0.000 1.235 171 V CB 0.000 31.839 31.823 0.027 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556