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 3e8p_1_C DATA FIRST_RESID 12 DATA SEQUENCE SNPIQAEVLK RVAEVFDQHV PFHNLLGLDI KRYDIDGVEV AINXKPELIG DATA SEQUENCE NIHQQILHGG VTATVLDVVG GLTAFAGLVA SRDDWTIEEL QQRLQTLGTI DATA SEQUENCE DXRVDYLRPG RGQIFTGTGS VIRAGNRVSV CRXELHNEQG THIAFGTGTY DATA SEQUENCE XVG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.589 174.600 -0.018 0.000 1.055 12 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 12 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 13 N N 1.572 120.265 118.700 -0.011 0.000 2.292 13 N HA 0.079 4.819 4.740 0.001 0.000 0.242 13 N C -1.619 173.892 175.510 0.002 0.000 1.243 13 N CA -0.264 52.788 53.050 0.003 0.000 0.851 13 N CB 0.427 38.925 38.487 0.019 0.000 1.093 13 N HN 0.279 nan 8.380 nan 0.000 0.450 14 P HA -0.128 nan 4.420 nan 0.000 0.214 14 P C 1.447 178.755 177.300 0.013 0.000 1.163 14 P CA 1.613 64.719 63.100 0.010 0.000 0.889 14 P CB 0.160 31.869 31.700 0.014 0.000 0.790 15 I N -1.076 119.510 120.570 0.025 0.000 2.179 15 I HA -0.281 3.889 4.170 0.001 0.000 0.242 15 I C 2.549 178.673 176.117 0.012 0.000 1.088 15 I CA 1.550 62.870 61.300 0.033 0.000 1.357 15 I CB -0.867 37.171 38.000 0.064 0.000 1.051 15 I HN -0.002 nan 8.210 nan 0.000 0.409 16 Q N 0.921 120.723 119.800 0.003 0.000 2.030 16 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 16 Q C 2.498 178.459 176.000 -0.065 0.000 0.986 16 Q CA 1.926 57.700 55.803 -0.049 0.000 0.843 16 Q CB -0.407 28.306 28.738 -0.042 0.000 0.904 16 Q HN 0.595 nan 8.270 nan 0.000 0.420 17 A N 0.978 123.772 122.820 -0.044 0.000 1.972 17 A HA -0.207 4.113 4.320 0.001 0.000 0.219 17 A C 2.036 179.608 177.584 -0.020 0.000 1.169 17 A CA 1.299 53.309 52.037 -0.045 0.000 0.635 17 A CB -0.328 18.654 19.000 -0.030 0.000 0.810 17 A HN 0.229 nan 8.150 nan 0.000 0.446 18 E N 0.153 120.350 120.200 -0.004 0.000 2.072 18 E HA -0.091 4.260 4.350 0.001 0.000 0.190 18 E C 2.118 178.733 176.600 0.025 0.000 0.982 18 E CA 1.414 57.822 56.400 0.014 0.000 0.803 18 E CB -0.247 29.464 29.700 0.019 0.000 0.755 18 E HN 0.328 nan 8.360 nan 0.000 0.453 19 V N 1.527 121.451 119.914 0.017 0.000 2.307 19 V HA -0.237 3.884 4.120 0.001 0.000 0.245 19 V C 2.705 178.854 176.094 0.092 0.000 1.045 19 V CA 1.303 63.631 62.300 0.046 0.000 1.024 19 V CB -0.538 31.290 31.823 0.007 0.000 0.651 19 V HN 0.226 nan 8.190 nan 0.000 0.449 20 L N -0.059 121.183 121.223 0.032 0.000 2.079 20 L HA -0.232 4.108 4.340 0.001 0.000 0.210 20 L C 2.604 179.571 176.870 0.162 0.000 1.081 20 L CA 1.961 56.832 54.840 0.052 0.000 0.752 20 L CB -0.623 41.307 42.059 -0.215 0.000 0.896 20 L HN 0.349 nan 8.230 nan 0.000 0.433 21 K N 0.385 120.834 120.400 0.083 0.000 2.002 21 K HA -0.270 4.051 4.320 0.001 0.000 0.209 21 K C 2.350 179.006 176.600 0.093 0.000 1.048 21 K CA 1.587 57.926 56.287 0.088 0.000 0.930 21 K CB -0.015 32.514 32.500 0.048 0.000 0.714 21 K HN -0.014 nan 8.250 nan 0.000 0.438 22 R N 0.998 121.543 120.500 0.074 0.000 2.088 22 R HA -0.125 4.215 4.340 0.001 0.000 0.232 22 R C 2.027 178.351 176.300 0.041 0.000 1.136 22 R CA 2.188 58.315 56.100 0.045 0.000 0.926 22 R CB -1.094 29.231 30.300 0.041 0.000 0.837 22 R HN 0.133 nan 8.270 nan 0.000 0.429 23 V N 1.325 121.298 119.914 0.100 0.000 2.370 23 V HA -0.303 3.818 4.120 0.001 0.000 0.252 23 V C 2.455 178.585 176.094 0.060 0.000 1.068 23 V CA 2.092 64.450 62.300 0.096 0.000 1.061 23 V CB -1.287 30.631 31.823 0.159 0.000 0.656 23 V HN 0.598 nan 8.190 nan 0.000 0.455 24 A N 1.024 123.883 122.820 0.066 0.000 1.858 24 A HA -0.272 4.048 4.320 0.001 0.000 0.216 24 A C 2.271 179.883 177.584 0.046 0.000 1.190 24 A CA 1.932 53.965 52.037 -0.005 0.000 0.617 24 A CB -0.581 18.494 19.000 0.125 0.000 0.827 24 A HN 0.788 nan 8.150 nan 0.000 0.443 25 E N -0.074 120.152 120.200 0.043 0.000 2.204 25 E HA -0.113 4.237 4.350 0.001 0.000 0.195 25 E C 1.657 178.255 176.600 -0.004 0.000 0.990 25 E CA 1.376 57.806 56.400 0.050 0.000 0.821 25 E CB -0.577 29.156 29.700 0.056 0.000 0.750 25 E HN 0.297 nan 8.360 nan 0.000 0.477 26 V N 0.779 120.607 119.914 -0.144 0.000 2.233 26 V HA -0.262 3.858 4.120 0.001 0.000 0.247 26 V C 2.159 178.256 176.094 0.004 0.000 1.050 26 V CA 2.073 64.195 62.300 -0.296 0.000 1.010 26 V CB -0.721 31.007 31.823 -0.160 0.000 0.637 26 V HN 0.213 nan 8.190 nan 0.000 0.444 27 F N 0.607 120.510 119.950 -0.078 0.000 2.186 27 F HA -0.123 4.405 4.527 0.001 0.000 0.299 27 F C 2.237 178.150 175.800 0.188 0.000 1.090 27 F CA 1.751 59.785 58.000 0.058 0.000 1.307 27 F CB -0.751 38.255 39.000 0.009 0.000 1.019 27 F HN 0.247 nan 8.300 nan 0.000 0.489 28 D N -1.145 119.419 120.400 0.273 0.000 2.218 28 D HA -0.134 4.506 4.640 0.001 0.000 0.204 28 D C 1.844 178.250 176.300 0.177 0.000 0.976 28 D CA 1.272 55.384 54.000 0.186 0.000 0.853 28 D CB 0.199 41.067 40.800 0.114 0.000 0.939 28 D HN 0.196 nan 8.370 nan 0.000 0.481 29 Q N -2.028 117.899 119.800 0.212 0.000 2.181 29 Q HA 0.051 4.391 4.340 0.001 0.000 0.244 29 Q C 0.787 176.879 176.000 0.154 0.000 0.745 29 Q CA 0.105 56.016 55.803 0.179 0.000 0.934 29 Q CB 0.126 28.964 28.738 0.167 0.000 1.220 29 Q HN 0.397 nan 8.270 nan 0.000 0.478 30 H N 0.220 119.268 119.070 -0.036 0.000 2.543 30 H HA 0.195 4.752 4.556 0.001 0.000 0.269 30 H C -0.046 175.186 175.328 -0.160 0.000 1.005 30 H CA 0.177 56.174 56.048 -0.085 0.000 1.146 30 H CB 0.289 29.999 29.762 -0.087 0.000 1.353 30 H HN -0.172 nan 8.280 nan 0.000 0.595 31 V N 1.853 121.711 119.914 -0.094 0.000 2.326 31 V HA 0.129 4.249 4.120 0.001 0.000 0.281 31 V C -1.526 174.480 176.094 -0.147 0.000 1.015 31 V CA -1.458 60.677 62.300 -0.275 0.000 0.823 31 V CB 2.142 33.484 31.823 -0.803 0.000 1.009 31 V HN 0.110 nan 8.190 nan 0.000 0.436 32 P HA -0.212 nan 4.420 nan 0.000 0.216 32 P C 1.622 178.974 177.300 0.085 0.000 1.157 32 P CA 1.385 64.487 63.100 0.004 0.000 0.880 32 P CB 0.091 31.794 31.700 0.006 0.000 0.791 33 F N -0.707 119.203 119.950 -0.067 0.000 2.216 33 F HA -0.189 4.338 4.527 0.001 0.000 0.300 33 F C 2.223 178.099 175.800 0.126 0.000 1.085 33 F CA 1.535 59.544 58.000 0.015 0.000 1.326 33 F CB -0.897 38.114 39.000 0.018 0.000 1.027 33 F HN 0.113 nan 8.300 nan 0.000 0.497 34 H N -1.508 117.549 119.070 -0.022 0.000 2.389 34 H HA -0.157 4.399 4.556 0.001 0.000 0.299 34 H C 2.161 177.421 175.328 -0.113 0.000 1.081 34 H CA 0.875 56.865 56.048 -0.097 0.000 1.345 34 H CB -0.204 29.552 29.762 -0.009 0.000 1.393 34 H HN 0.286 nan 8.280 nan 0.000 0.520 35 N N 1.366 120.101 118.700 0.058 0.000 2.270 35 N HA -0.126 4.615 4.740 0.001 0.000 0.181 35 N C 2.062 177.550 175.510 -0.037 0.000 1.016 35 N CA 0.544 53.600 53.050 0.010 0.000 0.870 35 N CB 0.027 38.521 38.487 0.011 0.000 0.979 35 N HN 0.242 nan 8.380 nan 0.000 0.431 36 L N 0.698 121.881 121.223 -0.067 0.000 2.083 36 L HA -0.024 4.317 4.340 0.001 0.000 0.209 36 L C 1.863 178.638 176.870 -0.158 0.000 1.083 36 L CA 1.279 56.065 54.840 -0.090 0.000 0.752 36 L CB -0.449 41.576 42.059 -0.057 0.000 0.899 36 L HN 0.102 nan 8.230 nan 0.000 0.433 37 L N -0.225 120.837 121.223 -0.269 0.000 2.307 37 L HA 0.356 4.696 4.340 0.001 0.000 0.211 37 L C 1.679 178.471 176.870 -0.129 0.000 1.099 37 L CA 1.006 55.695 54.840 -0.251 0.000 0.816 37 L CB -0.681 41.128 42.059 -0.415 0.000 0.952 37 L HN 0.440 nan 8.230 nan 0.000 0.455 38 G N -0.113 108.630 108.800 -0.095 0.000 2.130 38 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 38 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 38 G C 0.239 175.110 174.900 -0.048 0.000 0.999 38 G CA 0.147 45.218 45.100 -0.047 0.000 0.686 38 G HN 0.245 nan 8.290 nan 0.000 0.515 39 L N 1.089 122.262 121.223 -0.084 0.000 2.462 39 L HA 0.486 4.826 4.340 0.001 0.000 0.272 39 L C -0.606 176.220 176.870 -0.074 0.000 1.166 39 L CA -0.126 54.642 54.840 -0.120 0.000 0.880 39 L CB 0.402 42.296 42.059 -0.274 0.000 1.142 39 L HN 0.109 nan 8.230 nan 0.000 0.473 40 D N 5.504 125.872 120.400 -0.054 0.000 2.481 40 D HA 0.333 4.973 4.640 0.001 0.000 0.244 40 D C -0.416 175.867 176.300 -0.028 0.000 1.057 40 D CA -0.362 53.626 54.000 -0.019 0.000 0.848 40 D CB 2.523 43.321 40.800 -0.003 0.000 1.388 40 D HN 0.319 nan 8.370 nan 0.000 0.475 41 I N 2.840 123.404 120.570 -0.010 0.000 2.241 41 I HA 0.060 4.231 4.170 0.001 0.000 0.294 41 I C 1.745 177.863 176.117 0.003 0.000 1.145 41 I CA -0.028 61.254 61.300 -0.029 0.000 1.261 41 I CB 0.439 38.409 38.000 -0.049 0.000 1.475 41 I HN 0.357 nan 8.210 nan 0.000 0.533 42 K N 6.095 126.498 120.400 0.005 0.000 2.063 42 K HA -0.110 4.210 4.320 0.001 0.000 0.208 42 K C 0.545 177.168 176.600 0.038 0.000 1.048 42 K CA 1.347 57.646 56.287 0.021 0.000 0.928 42 K CB 0.431 32.943 32.500 0.019 0.000 0.713 42 K HN 0.677 nan 8.250 nan 0.000 0.442 43 R N -2.110 118.423 120.500 0.054 0.000 2.664 43 R HA 0.199 4.539 4.340 0.001 0.000 0.266 43 R C -2.043 174.355 176.300 0.163 0.000 1.046 43 R CA -0.983 55.167 56.100 0.084 0.000 0.885 43 R CB 0.619 30.954 30.300 0.059 0.000 1.254 43 R HN -0.056 nan 8.270 nan 0.000 0.465 44 Y N 1.583 121.867 120.300 -0.027 0.000 2.287 44 Y HA 0.398 4.949 4.550 0.001 0.000 0.325 44 Y C -1.796 174.083 175.900 -0.036 0.000 1.139 44 Y CA -0.966 57.108 58.100 -0.043 0.000 1.167 44 Y CB 1.462 39.886 38.460 -0.061 0.000 1.158 44 Y HN 0.937 nan 8.280 nan 0.000 0.434 45 D N 2.652 122.897 120.400 -0.258 0.000 2.727 45 D HA 0.239 4.880 4.640 0.001 0.000 0.264 45 D C 0.583 176.661 176.300 -0.371 0.000 1.101 45 D CA -0.498 53.338 54.000 -0.273 0.000 1.122 45 D CB 1.854 42.580 40.800 -0.122 0.000 1.390 45 D HN 0.473 nan 8.370 nan 0.000 0.606 46 I N 0.928 121.347 120.570 -0.252 0.000 2.916 46 I HA -0.107 4.064 4.170 0.001 0.000 0.267 46 I C 0.891 176.911 176.117 -0.162 0.000 1.263 46 I CA 1.196 62.362 61.300 -0.222 0.000 1.471 46 I CB -0.076 37.837 38.000 -0.146 0.000 1.089 46 I HN 0.233 nan 8.210 nan 0.000 0.468 47 D N 0.417 120.740 120.400 -0.128 0.000 2.289 47 D HA 0.242 4.882 4.640 0.001 0.000 0.207 47 D C 1.184 177.445 176.300 -0.065 0.000 0.966 47 D CA 1.160 55.114 54.000 -0.078 0.000 0.868 47 D CB 0.261 41.031 40.800 -0.050 0.000 0.943 47 D HN 0.449 nan 8.370 nan 0.000 0.514 48 G N -1.129 107.620 108.800 -0.085 0.000 2.373 48 G HA2 0.266 4.227 3.960 0.001 0.000 0.250 48 G HA3 0.266 4.227 3.960 0.001 0.000 0.250 48 G C -1.838 173.107 174.900 0.075 0.000 1.304 48 G CA -0.075 45.015 45.100 -0.017 0.000 0.948 48 G HN 0.161 nan 8.290 nan 0.000 0.474 49 V N -0.412 119.576 119.914 0.124 0.000 3.159 49 V HA 0.888 5.008 4.120 0.001 0.000 0.308 49 V C -1.572 174.569 176.094 0.078 0.000 1.190 49 V CA -0.320 62.089 62.300 0.180 0.000 1.037 49 V CB 2.144 34.066 31.823 0.164 0.000 1.060 49 V HN 1.116 nan 8.190 nan 0.000 0.437 50 E N 2.161 122.395 120.200 0.057 0.000 2.317 50 E HA 0.595 4.945 4.350 0.001 0.000 0.270 50 E C -1.935 174.665 176.600 0.001 0.000 0.899 50 E CA -0.363 56.056 56.400 0.032 0.000 0.814 50 E CB 2.059 31.788 29.700 0.049 0.000 1.296 50 E HN 0.556 nan 8.360 nan 0.000 0.404 51 V N 2.089 121.989 119.914 -0.024 0.000 2.713 51 V HA 0.917 5.037 4.120 0.001 0.000 0.307 51 V C -0.016 176.058 176.094 -0.033 0.000 1.052 51 V CA -0.398 61.876 62.300 -0.044 0.000 0.967 51 V CB 1.534 33.315 31.823 -0.069 0.000 1.019 51 V HN 0.774 nan 8.190 nan 0.000 0.459 52 A N 3.682 126.486 122.820 -0.027 0.000 2.572 52 A HA 0.933 5.253 4.320 0.001 0.000 0.295 52 A C -1.328 176.256 177.584 0.001 0.000 1.072 52 A CA -0.515 51.517 52.037 -0.008 0.000 0.691 52 A CB 1.734 20.731 19.000 -0.005 0.000 1.291 52 A HN 0.912 nan 8.150 nan 0.000 0.404 53 I N 1.549 122.143 120.570 0.041 0.000 2.649 53 I HA 0.317 4.487 4.170 0.001 0.000 0.289 53 I C -1.186 174.987 176.117 0.094 0.000 1.222 53 I CA -0.627 60.705 61.300 0.054 0.000 1.046 53 I CB 1.684 39.715 38.000 0.052 0.000 1.272 53 I HN 0.772 nan 8.210 nan 0.000 0.425 57 P HA -0.176 nan 4.420 nan 0.000 0.216 57 P C 0.307 177.624 177.300 0.028 0.000 1.150 57 P CA 1.429 64.547 63.100 0.030 0.000 0.843 57 P CB 0.145 31.858 31.700 0.022 0.000 0.787 58 E N -0.987 119.224 120.200 0.018 0.000 2.338 58 E HA -0.056 4.294 4.350 0.001 0.000 0.197 58 E C 1.500 178.104 176.600 0.007 0.000 1.007 58 E CA 0.664 57.069 56.400 0.008 0.000 0.849 58 E CB -0.731 28.966 29.700 -0.004 0.000 0.774 58 E HN 0.311 nan 8.360 nan 0.000 0.506 59 L N 0.031 121.268 121.223 0.023 0.000 2.607 59 L HA 0.191 4.532 4.340 0.001 0.000 0.228 59 L C 0.021 176.934 176.870 0.072 0.000 1.123 59 L CA -0.522 54.338 54.840 0.032 0.000 0.890 59 L CB 0.089 42.170 42.059 0.037 0.000 1.103 59 L HN 0.058 nan 8.230 nan 0.000 0.468 60 I N 0.447 121.060 120.570 0.072 0.000 2.588 60 I HA 0.071 4.241 4.170 0.001 0.000 0.283 60 I C 1.424 177.618 176.117 0.128 0.000 1.119 60 I CA 0.471 61.824 61.300 0.087 0.000 1.419 60 I CB 1.337 39.378 38.000 0.068 0.000 1.394 60 I HN -0.057 nan 8.210 nan 0.000 0.562 61 G N 4.847 113.729 108.800 0.137 0.000 2.564 61 G HA2 -0.064 3.897 3.960 0.001 0.000 0.212 61 G HA3 -0.064 3.897 3.960 0.001 0.000 0.212 61 G C 0.575 175.534 174.900 0.098 0.000 1.199 61 G CA 0.064 45.275 45.100 0.185 0.000 0.832 61 G HN 0.558 nan 8.290 nan 0.000 0.565 62 N N 0.768 119.495 118.700 0.046 0.000 2.469 62 N HA 0.251 4.991 4.740 0.001 0.000 0.253 62 N C 1.170 176.719 175.510 0.065 0.000 0.970 62 N CA -0.326 52.755 53.050 0.051 0.000 0.940 62 N CB 1.585 40.090 38.487 0.031 0.000 1.128 62 N HN 0.150 nan 8.380 nan 0.000 0.503 63 I N 1.923 122.540 120.570 0.078 0.000 2.286 63 I HA -0.253 3.917 4.170 0.001 0.000 0.248 63 I C 1.828 178.006 176.117 0.101 0.000 1.115 63 I CA 0.888 62.234 61.300 0.077 0.000 1.392 63 I CB -0.351 37.691 38.000 0.071 0.000 1.065 63 I HN 0.609 nan 8.210 nan 0.000 0.418 64 H N 1.141 120.218 119.070 0.012 0.000 2.560 64 H HA -0.096 4.460 4.556 0.001 0.000 0.283 64 H C 1.626 176.959 175.328 0.008 0.000 1.028 64 H CA 1.389 57.442 56.048 0.008 0.000 1.221 64 H CB 0.099 29.863 29.762 0.004 0.000 1.363 64 H HN 0.439 nan 8.280 nan 0.000 0.594 65 Q N -0.918 118.858 119.800 -0.041 0.000 2.113 65 Q HA 0.089 4.430 4.340 0.001 0.000 0.225 65 Q C -0.230 175.753 176.000 -0.029 0.000 0.786 65 Q CA -0.122 55.628 55.803 -0.088 0.000 0.989 65 Q CB 1.215 29.920 28.738 -0.056 0.000 1.174 65 Q HN 0.224 nan 8.270 nan 0.000 0.470 66 Q N 0.369 120.171 119.800 0.004 0.000 2.435 66 Q HA -0.204 4.136 4.340 0.001 0.000 0.312 66 Q C -0.656 175.369 176.000 0.043 0.000 1.333 66 Q CA 1.070 56.889 55.803 0.027 0.000 0.883 66 Q CB -1.764 26.986 28.738 0.020 0.000 1.170 66 Q HN 0.487 nan 8.270 nan 0.000 0.443 67 I N 0.160 120.751 120.570 0.036 0.000 2.648 67 I HA 0.270 4.441 4.170 0.001 0.000 0.304 67 I C 0.616 176.751 176.117 0.031 0.000 1.009 67 I CA -1.317 60.005 61.300 0.036 0.000 1.114 67 I CB 1.226 39.229 38.000 0.004 0.000 1.293 67 I HN 0.085 nan 8.210 nan 0.000 0.449 68 L N 5.408 126.634 121.223 0.005 0.000 2.490 68 L HA 0.038 4.379 4.340 0.001 0.000 0.274 68 L C 0.382 177.236 176.870 -0.025 0.000 1.201 68 L CA 0.508 55.319 54.840 -0.048 0.000 0.869 68 L CB -0.056 41.821 42.059 -0.303 0.000 1.123 68 L HN 0.480 nan 8.230 nan 0.000 0.484 69 H N 3.870 122.911 119.070 -0.049 0.000 2.848 69 H HA 0.063 4.619 4.556 0.001 0.000 0.317 69 H C 1.119 176.435 175.328 -0.020 0.000 1.046 69 H CA 0.752 56.783 56.048 -0.028 0.000 1.470 69 H CB 1.325 31.084 29.762 -0.004 0.000 1.483 69 H HN 0.882 nan 8.280 nan 0.000 0.548 70 G N 3.574 112.235 108.800 -0.232 0.000 2.517 70 G HA2 -0.308 3.652 3.960 0.001 0.000 0.222 70 G HA3 -0.308 3.652 3.960 0.001 0.000 0.222 70 G C 1.670 176.704 174.900 0.223 0.000 1.109 70 G CA 0.654 45.752 45.100 -0.003 0.000 0.746 70 G HN 0.728 nan 8.290 nan 0.000 0.576 71 G N 0.238 109.305 108.800 0.444 0.000 2.432 71 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 71 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 71 G C 1.726 176.774 174.900 0.246 0.000 1.135 71 G CA 1.165 46.485 45.100 0.367 0.000 0.767 71 G HN 0.357 nan 8.290 nan 0.000 0.550 72 V N 0.842 120.875 119.914 0.199 0.000 2.307 72 V HA -0.165 3.956 4.120 0.001 0.000 0.245 72 V C 3.096 179.218 176.094 0.047 0.000 1.045 72 V CA 2.278 64.627 62.300 0.082 0.000 1.024 72 V CB -1.065 30.763 31.823 0.009 0.000 0.651 72 V HN 0.359 nan 8.190 nan 0.000 0.449 73 T N 0.836 115.410 114.554 0.033 0.000 2.635 73 T HA -0.274 4.076 4.350 0.001 0.000 0.267 73 T C 2.078 176.795 174.700 0.028 0.000 1.040 73 T CA 2.083 64.180 62.100 -0.004 0.000 1.156 73 T CB -0.571 68.319 68.868 0.037 0.000 0.863 73 T HN 0.581 nan 8.240 nan 0.000 0.430 74 A N 1.072 123.950 122.820 0.096 0.000 1.908 74 A HA -0.152 4.168 4.320 0.001 0.000 0.218 74 A C 2.576 180.221 177.584 0.102 0.000 1.181 74 A CA 2.253 54.343 52.037 0.088 0.000 0.627 74 A CB -1.311 17.779 19.000 0.148 0.000 0.818 74 A HN 0.507 nan 8.150 nan 0.000 0.445 75 T N -0.268 114.368 114.554 0.138 0.000 2.652 75 T HA -0.138 4.213 4.350 0.001 0.000 0.267 75 T C 1.895 176.661 174.700 0.108 0.000 1.039 75 T CA 1.714 63.919 62.100 0.175 0.000 1.153 75 T CB -0.509 68.516 68.868 0.261 0.000 0.863 75 T HN 0.171 nan 8.240 nan 0.000 0.428 76 V N 1.534 121.476 119.914 0.046 0.000 2.343 76 V HA -0.131 3.990 4.120 0.001 0.000 0.247 76 V C 2.510 178.615 176.094 0.018 0.000 1.051 76 V CA 1.481 63.781 62.300 0.000 0.000 1.036 76 V CB -0.748 31.059 31.823 -0.027 0.000 0.654 76 V HN 0.426 nan 8.190 nan 0.000 0.451 77 L N 0.081 121.322 121.223 0.030 0.000 2.017 77 L HA -0.212 4.129 4.340 0.001 0.000 0.208 77 L C 2.453 179.379 176.870 0.094 0.000 1.073 77 L CA 2.099 56.965 54.840 0.043 0.000 0.745 77 L CB -0.709 41.364 42.059 0.023 0.000 0.894 77 L HN 0.402 nan 8.230 nan 0.000 0.432 78 D N -0.213 120.262 120.400 0.125 0.000 2.117 78 D HA -0.156 4.484 4.640 0.001 0.000 0.197 78 D C 2.085 178.511 176.300 0.210 0.000 0.987 78 D CA 1.124 55.249 54.000 0.208 0.000 0.829 78 D CB 0.123 41.034 40.800 0.185 0.000 0.961 78 D HN 0.032 nan 8.370 nan 0.000 0.460 79 V N -0.188 119.814 119.914 0.147 0.000 2.307 79 V HA -0.187 3.934 4.120 0.001 0.000 0.245 79 V C 2.704 178.799 176.094 0.002 0.000 1.045 79 V CA 1.234 63.615 62.300 0.135 0.000 1.024 79 V CB -0.419 31.461 31.823 0.094 0.000 0.651 79 V HN 0.132 nan 8.190 nan 0.000 0.449 80 V N 1.067 120.973 119.914 -0.013 0.000 2.324 80 V HA -0.246 3.874 4.120 0.001 0.000 0.250 80 V C 2.611 178.656 176.094 -0.081 0.000 1.060 80 V CA 2.332 64.601 62.300 -0.052 0.000 1.042 80 V CB -1.407 30.407 31.823 -0.015 0.000 0.650 80 V HN 0.628 nan 8.190 nan 0.000 0.450 81 G N -0.238 108.541 108.800 -0.036 0.000 2.421 81 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 81 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 81 G C 1.626 176.070 174.900 -0.760 0.000 1.171 81 G CA 0.902 45.913 45.100 -0.148 0.000 0.775 81 G HN 0.589 nan 8.290 nan 0.000 0.543 82 G N 0.729 109.108 108.800 -0.700 0.000 2.418 82 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 82 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 82 G C 1.812 176.490 174.900 -0.370 0.000 1.158 82 G CA 0.659 45.355 45.100 -0.674 0.000 0.771 82 G HN 0.412 nan 8.290 nan 0.000 0.545 83 L N 0.403 121.423 121.223 -0.338 0.000 2.093 83 L HA -0.072 4.269 4.340 0.001 0.000 0.208 83 L C 3.192 180.053 176.870 -0.014 0.000 1.085 83 L CA 1.468 56.114 54.840 -0.323 0.000 0.755 83 L CB -0.662 41.058 42.059 -0.566 0.000 0.904 83 L HN 0.180 nan 8.230 nan 0.000 0.435 84 T N -0.114 114.392 114.554 -0.081 0.000 2.708 84 T HA -0.168 4.182 4.350 0.001 0.000 0.266 84 T C 2.012 176.684 174.700 -0.048 0.000 1.037 84 T CA 1.310 63.392 62.100 -0.029 0.000 1.146 84 T CB -0.228 68.609 68.868 -0.052 0.000 0.865 84 T HN 0.442 nan 8.240 nan 0.000 0.435 85 A N 1.180 123.917 122.820 -0.138 0.000 1.865 85 A HA -0.064 4.256 4.320 0.001 0.000 0.217 85 A C 2.029 179.622 177.584 0.014 0.000 1.191 85 A CA 1.477 53.467 52.037 -0.078 0.000 0.623 85 A CB -1.093 17.801 19.000 -0.177 0.000 0.826 85 A HN 0.439 nan 8.150 nan 0.000 0.444 86 F N 0.867 120.743 119.950 -0.122 0.000 2.134 86 F HA -0.096 4.432 4.527 0.001 0.000 0.299 86 F C 2.592 178.337 175.800 -0.092 0.000 1.097 86 F CA 0.946 58.890 58.000 -0.093 0.000 1.264 86 F CB -0.544 38.406 39.000 -0.082 0.000 1.001 86 F HN 0.258 nan 8.300 nan 0.000 0.479 87 A N 0.103 122.920 122.820 -0.004 0.000 1.883 87 A HA -0.107 4.213 4.320 0.001 0.000 0.217 87 A C 2.538 179.999 177.584 -0.204 0.000 1.186 87 A CA 1.785 53.717 52.037 -0.176 0.000 0.624 87 A CB -1.796 17.117 19.000 -0.144 0.000 0.822 87 A HN 0.475 nan 8.150 nan 0.000 0.444 88 G N -0.537 108.192 108.800 -0.119 0.000 2.450 88 G HA2 -0.145 3.815 3.960 0.001 0.000 0.220 88 G HA3 -0.145 3.815 3.960 0.001 0.000 0.220 88 G C 1.473 176.317 174.900 -0.094 0.000 1.130 88 G CA 1.226 46.276 45.100 -0.084 0.000 0.760 88 G HN 0.485 nan 8.290 nan 0.000 0.557 89 L N 0.588 121.708 121.223 -0.172 0.000 2.109 89 L HA 0.096 4.436 4.340 0.001 0.000 0.207 89 L C 2.871 179.574 176.870 -0.278 0.000 1.086 89 L CA 1.082 55.815 54.840 -0.180 0.000 0.760 89 L CB -0.223 41.661 42.059 -0.290 0.000 0.910 89 L HN 0.064 nan 8.230 nan 0.000 0.437 90 V N 0.099 119.693 119.914 -0.532 0.000 2.295 90 V HA -0.257 3.863 4.120 0.001 0.000 0.246 90 V C 2.606 178.632 176.094 -0.114 0.000 1.049 90 V CA 1.636 63.595 62.300 -0.569 0.000 1.024 90 V CB -1.283 30.210 31.823 -0.551 0.000 0.648 90 V HN 0.568 nan 8.190 nan 0.000 0.447 91 A N -0.895 121.874 122.820 -0.085 0.000 2.239 91 A HA -0.096 4.224 4.320 0.001 0.000 0.209 91 A C 2.419 180.050 177.584 0.078 0.000 1.171 91 A CA 1.366 53.403 52.037 -0.000 0.000 0.768 91 A CB -0.455 18.516 19.000 -0.047 0.000 0.790 91 A HN 0.473 nan 8.150 nan 0.000 0.478 92 S N -0.242 115.554 115.700 0.160 0.000 2.345 92 S HA -0.042 4.429 4.470 0.001 0.000 0.220 92 S C 1.166 175.844 174.600 0.130 0.000 1.031 92 S CA 0.672 58.974 58.200 0.170 0.000 0.996 92 S CB -0.088 63.261 63.200 0.249 0.000 0.882 92 S HN 0.659 nan 8.310 nan 0.000 0.445 93 R N 0.667 121.299 120.500 0.221 0.000 2.832 93 R HA 0.368 4.708 4.340 0.001 0.000 0.271 93 R C -0.632 175.649 176.300 -0.031 0.000 0.996 93 R CA -0.084 55.923 56.100 -0.155 0.000 0.977 93 R CB 0.821 30.610 30.300 -0.852 0.000 1.168 93 R HN 0.338 nan 8.270 nan 0.000 0.482 94 D N -0.609 119.735 120.400 -0.094 0.000 2.402 94 D HA -0.041 4.599 4.640 0.001 0.000 0.216 94 D C -0.090 176.190 176.300 -0.033 0.000 1.128 94 D CA -0.038 53.953 54.000 -0.014 0.000 0.833 94 D CB 0.257 41.045 40.800 -0.020 0.000 0.971 94 D HN 0.583 nan 8.370 nan 0.000 0.503 95 D N -0.564 119.759 120.400 -0.129 0.000 2.740 95 D HA 0.019 4.659 4.640 0.001 0.000 0.301 95 D C -0.533 175.720 176.300 -0.078 0.000 1.408 95 D CA -0.615 53.329 54.000 -0.094 0.000 0.808 95 D CB -1.062 39.664 40.800 -0.123 0.000 1.128 95 D HN 0.052 nan 8.370 nan 0.000 0.465 96 W N 2.434 123.717 121.300 -0.028 0.000 2.170 96 W HA 0.224 4.884 4.660 0.001 0.000 0.342 96 W C 1.335 177.848 176.519 -0.010 0.000 1.294 96 W CA 0.029 57.360 57.345 -0.023 0.000 1.246 96 W CB 0.808 30.244 29.460 -0.040 0.000 1.156 96 W HN -0.108 nan 8.180 nan 0.000 0.572 97 T N 1.530 116.259 114.554 0.292 0.000 2.829 97 T HA 0.241 4.591 4.350 0.001 0.000 0.282 97 T C 0.729 175.532 174.700 0.171 0.000 0.990 97 T CA -0.847 61.356 62.100 0.171 0.000 1.028 97 T CB 1.298 70.239 68.868 0.122 0.000 0.951 97 T HN 0.588 nan 8.240 nan 0.000 0.460 98 I N 1.196 121.834 120.570 0.114 0.000 2.381 98 I HA -0.195 3.975 4.170 0.001 0.000 0.255 98 I C 2.340 178.511 176.117 0.089 0.000 1.140 98 I CA 1.783 63.135 61.300 0.088 0.000 1.404 98 I CB -0.046 37.992 38.000 0.064 0.000 1.075 98 I HN 0.969 nan 8.210 nan 0.000 0.433 99 E N 0.243 120.500 120.200 0.094 0.000 2.112 99 E HA -0.259 4.091 4.350 0.001 0.000 0.190 99 E C 1.974 178.643 176.600 0.114 0.000 0.979 99 E CA 0.871 57.323 56.400 0.088 0.000 0.814 99 E CB 0.077 29.821 29.700 0.074 0.000 0.762 99 E HN 0.421 nan 8.360 nan 0.000 0.460 100 E N 0.718 121.016 120.200 0.163 0.000 2.038 100 E HA -0.152 4.198 4.350 0.001 0.000 0.195 100 E C 2.014 178.732 176.600 0.196 0.000 1.000 100 E CA 1.077 57.618 56.400 0.234 0.000 0.803 100 E CB -0.178 29.756 29.700 0.389 0.000 0.750 100 E HN 0.267 nan 8.360 nan 0.000 0.448 101 L N 0.440 121.731 121.223 0.114 0.000 2.275 101 L HA -0.171 4.169 4.340 0.001 0.000 0.215 101 L C 2.392 179.338 176.870 0.126 0.000 1.119 101 L CA 0.705 55.518 54.840 -0.045 0.000 0.790 101 L CB -0.235 41.700 42.059 -0.207 0.000 0.919 101 L HN 0.180 nan 8.230 nan 0.000 0.443 102 Q N -0.248 119.614 119.800 0.104 0.000 2.123 102 Q HA -0.218 4.122 4.340 0.001 0.000 0.199 102 Q C 2.107 178.150 176.000 0.072 0.000 0.966 102 Q CA 1.338 57.190 55.803 0.082 0.000 0.845 102 Q CB 0.026 28.801 28.738 0.061 0.000 0.907 102 Q HN 0.453 nan 8.270 nan 0.000 0.439 103 Q N 0.310 120.163 119.800 0.088 0.000 2.079 103 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 103 Q C 1.815 177.872 176.000 0.094 0.000 0.974 103 Q CA 1.323 57.176 55.803 0.083 0.000 0.840 103 Q CB 0.044 28.840 28.738 0.097 0.000 0.898 103 Q HN 0.056 nan 8.270 nan 0.000 0.430 104 R N 0.014 120.594 120.500 0.133 0.000 2.073 104 R HA -0.088 4.252 4.340 0.001 0.000 0.234 104 R C 2.206 178.597 176.300 0.151 0.000 1.134 104 R CA 1.100 57.306 56.100 0.176 0.000 0.952 104 R CB -1.272 29.152 30.300 0.206 0.000 0.850 104 R HN 0.353 nan 8.270 nan 0.000 0.433 105 L N 1.813 123.083 121.223 0.077 0.000 2.187 105 L HA -0.173 4.168 4.340 0.001 0.000 0.213 105 L C 2.356 179.150 176.870 -0.127 0.000 1.100 105 L CA 1.718 56.399 54.840 -0.265 0.000 0.765 105 L CB -0.520 41.324 42.059 -0.358 0.000 0.904 105 L HN 0.239 nan 8.230 nan 0.000 0.437 106 Q N -1.515 118.262 119.800 -0.037 0.000 2.297 106 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 106 Q C 1.672 177.671 176.000 -0.002 0.000 0.962 106 Q CA 1.582 57.371 55.803 -0.024 0.000 0.879 106 Q CB 0.059 28.796 28.738 -0.001 0.000 0.947 106 Q HN 0.681 nan 8.270 nan 0.000 0.462 107 T N -2.094 112.475 114.554 0.025 0.000 3.044 107 T HA 0.121 4.471 4.350 0.001 0.000 0.250 107 T C 0.530 175.266 174.700 0.060 0.000 1.081 107 T CA -0.453 61.675 62.100 0.046 0.000 1.040 107 T CB 0.041 68.951 68.868 0.069 0.000 0.962 107 T HN 0.141 nan 8.240 nan 0.000 0.506 108 L N 2.461 123.712 121.223 0.046 0.000 2.540 108 L HA 0.517 4.857 4.340 0.001 0.000 0.276 108 L C 0.388 177.314 176.870 0.094 0.000 1.212 108 L CA 1.036 55.921 54.840 0.075 0.000 0.893 108 L CB -0.210 41.841 42.059 -0.013 0.000 1.138 108 L HN 0.488 nan 8.230 nan 0.000 0.491 109 G N 2.434 111.334 108.800 0.166 0.000 2.579 109 G HA2 0.405 4.365 3.960 0.001 0.000 0.292 109 G HA3 0.405 4.365 3.960 0.001 0.000 0.292 109 G C -1.267 173.772 174.900 0.231 0.000 1.484 109 G CA -0.609 44.590 45.100 0.166 0.000 0.813 109 G HN 0.566 nan 8.290 nan 0.000 0.515 110 T N 1.526 116.177 114.554 0.162 0.000 2.817 110 T HA 0.380 4.731 4.350 0.001 0.000 0.293 110 T C 1.408 176.055 174.700 -0.089 0.000 0.964 110 T CA -0.220 61.855 62.100 -0.042 0.000 1.085 110 T CB 1.505 70.344 68.868 -0.049 0.000 0.921 110 T HN 0.367 nan 8.240 nan 0.000 0.502 111 I N 1.407 121.876 120.570 -0.169 0.000 2.512 111 I HA 0.143 4.313 4.170 0.001 0.000 0.247 111 I C 0.795 176.846 176.117 -0.109 0.000 1.094 111 I CA 0.471 61.712 61.300 -0.098 0.000 1.427 111 I CB 0.228 38.184 38.000 -0.074 0.000 1.149 111 I HN 0.729 nan 8.210 nan 0.000 0.438 115 V N 3.683 123.575 119.914 -0.037 0.000 2.495 115 V HA 0.444 4.564 4.120 0.001 0.000 0.298 115 V C -0.680 175.299 176.094 -0.191 0.000 1.031 115 V CA -0.646 61.556 62.300 -0.164 0.000 0.871 115 V CB 1.973 33.629 31.823 -0.279 0.000 0.988 115 V HN 0.655 nan 8.190 nan 0.000 0.432 116 D N 3.498 123.773 120.400 -0.209 0.000 2.425 116 D HA 0.339 4.979 4.640 0.001 0.000 0.240 116 D C -1.144 175.008 176.300 -0.246 0.000 1.080 116 D CA -0.184 53.753 54.000 -0.105 0.000 0.836 116 D CB 1.832 42.649 40.800 0.028 0.000 1.125 116 D HN 0.432 nan 8.370 nan 0.000 0.525 117 Y N 1.905 122.192 120.300 -0.021 0.000 2.404 117 Y HA 0.143 4.693 4.550 0.001 0.000 0.344 117 Y C 1.480 177.343 175.900 -0.062 0.000 0.995 117 Y CA -0.326 57.745 58.100 -0.048 0.000 1.201 117 Y CB 0.998 39.431 38.460 -0.044 0.000 1.151 117 Y HN 0.293 nan 8.280 nan 0.000 0.517 118 L N 2.503 123.722 121.223 -0.005 0.000 2.362 118 L HA 0.339 4.679 4.340 0.001 0.000 0.204 118 L C 0.527 177.396 176.870 -0.001 0.000 1.060 118 L CA 0.441 55.257 54.840 -0.040 0.000 0.827 118 L CB 0.127 42.088 42.059 -0.163 0.000 1.027 118 L HN 0.424 nan 8.230 nan 0.000 0.474 119 R N -0.658 119.849 120.500 0.012 0.000 2.774 119 R HA 0.442 4.783 4.340 0.001 0.000 0.272 119 R C -2.679 173.642 176.300 0.036 0.000 1.000 119 R CA -1.785 54.329 56.100 0.023 0.000 0.906 119 R CB 1.272 31.584 30.300 0.021 0.000 1.227 119 R HN -0.243 nan 8.270 nan 0.000 0.468 120 P HA 0.084 nan 4.420 nan 0.000 0.271 120 P C -0.370 176.955 177.300 0.043 0.000 1.216 120 P CA -0.181 62.930 63.100 0.018 0.000 0.776 120 P CB 0.689 32.394 31.700 0.008 0.000 0.881 121 G N 3.315 112.120 108.800 0.009 0.000 2.360 121 G HA2 0.344 4.305 3.960 0.001 0.000 0.279 121 G HA3 0.344 4.305 3.960 0.001 0.000 0.279 121 G C -0.239 174.811 174.900 0.250 0.000 1.189 121 G CA -0.353 44.767 45.100 0.033 0.000 0.941 121 G HN 0.383 nan 8.290 nan 0.000 0.445 122 R N 1.073 121.822 120.500 0.414 0.000 2.867 122 R HA 0.826 5.166 4.340 0.001 0.000 0.268 122 R C 0.184 176.599 176.300 0.191 0.000 1.014 122 R CA 0.015 56.293 56.100 0.297 0.000 0.946 122 R CB 2.266 32.644 30.300 0.130 0.000 1.208 122 R HN 1.114 nan 8.270 nan 0.000 0.477 123 G N 0.311 109.123 108.800 0.020 0.000 2.525 123 G HA2 -0.180 3.781 3.960 0.001 0.000 0.685 123 G HA3 -0.180 3.781 3.960 0.001 0.000 0.685 123 G C -0.126 174.607 174.900 -0.279 0.000 1.290 123 G CA -0.593 44.400 45.100 -0.179 0.000 0.915 123 G HN 0.571 nan 8.290 nan 0.000 0.548 124 Q N -0.952 118.681 119.800 -0.278 0.000 2.250 124 Q HA 0.336 4.676 4.340 0.001 0.000 0.200 124 Q C 1.016 176.833 176.000 -0.305 0.000 0.941 124 Q CA 0.911 56.586 55.803 -0.215 0.000 0.872 124 Q CB 0.738 29.402 28.738 -0.123 0.000 0.965 124 Q HN 0.557 nan 8.270 nan 0.000 0.480 125 I N 0.159 120.451 120.570 -0.463 0.000 2.647 125 I HA 0.336 4.507 4.170 0.001 0.000 0.295 125 I C -1.333 174.411 176.117 -0.622 0.000 1.078 125 I CA -0.907 60.158 61.300 -0.391 0.000 1.048 125 I CB 1.950 39.848 38.000 -0.170 0.000 1.239 125 I HN -0.128 nan 8.210 nan 0.000 0.421 126 F N 2.283 122.219 119.950 -0.023 0.000 2.507 126 F HA 0.529 5.057 4.527 0.001 0.000 0.325 126 F C 0.141 175.871 175.800 -0.116 0.000 1.116 126 F CA -0.582 57.386 58.000 -0.054 0.000 0.930 126 F CB 2.280 41.255 39.000 -0.041 0.000 1.146 126 F HN 0.213 nan 8.300 nan 0.000 0.447 127 T N 1.555 116.049 114.554 -0.099 0.000 2.829 127 T HA 0.746 5.096 4.350 0.001 0.000 0.280 127 T C -0.090 174.390 174.700 -0.367 0.000 0.999 127 T CA -0.955 60.998 62.100 -0.244 0.000 0.983 127 T CB 1.771 70.493 68.868 -0.244 0.000 0.968 127 T HN 0.839 nan 8.240 nan 0.000 0.446 128 G N 1.316 110.022 108.800 -0.156 0.000 2.542 128 G HA2 0.719 4.679 3.960 0.001 0.000 0.311 128 G HA3 0.719 4.679 3.960 0.001 0.000 0.311 128 G C -0.586 174.304 174.900 -0.017 0.000 1.298 128 G CA -0.750 44.300 45.100 -0.084 0.000 0.973 128 G HN 0.906 nan 8.290 nan 0.000 0.487 129 T N -1.548 113.025 114.554 0.032 0.000 2.841 129 T HA 0.901 5.251 4.350 0.001 0.000 0.296 129 T C 0.011 174.736 174.700 0.042 0.000 1.166 129 T CA -0.186 61.945 62.100 0.051 0.000 1.007 129 T CB 2.015 70.940 68.868 0.095 0.000 1.253 129 T HN 1.676 nan 8.240 nan 0.000 0.511 130 G N -0.163 108.654 108.800 0.028 0.000 2.663 130 G HA2 0.746 4.706 3.960 0.001 0.000 0.299 130 G HA3 0.746 4.706 3.960 0.001 0.000 0.299 130 G C -1.147 173.754 174.900 0.002 0.000 1.372 130 G CA -0.326 44.780 45.100 0.010 0.000 0.781 130 G HN 1.738 nan 8.290 nan 0.000 0.491 131 S N -1.795 113.900 115.700 -0.009 0.000 2.547 131 S HA 0.621 5.092 4.470 0.001 0.000 0.270 131 S C -1.118 173.478 174.600 -0.006 0.000 1.150 131 S CA -0.707 57.487 58.200 -0.011 0.000 0.850 131 S CB 1.465 64.653 63.200 -0.018 0.000 1.118 131 S HN 1.072 nan 8.310 nan 0.000 0.461 132 V N 2.912 122.824 119.914 -0.004 0.000 2.488 132 V HA 0.296 4.416 4.120 0.001 0.000 0.277 132 V C 1.304 177.400 176.094 0.004 0.000 1.046 132 V CA -0.259 62.046 62.300 0.009 0.000 0.986 132 V CB 0.395 32.222 31.823 0.007 0.000 0.989 132 V HN 0.927 nan 8.190 nan 0.000 0.475 133 I N 1.628 122.204 120.570 0.011 0.000 3.708 133 I HA 0.418 4.588 4.170 0.001 0.000 0.302 133 I C 1.005 177.128 176.117 0.010 0.000 1.255 133 I CA 0.316 61.617 61.300 0.001 0.000 1.362 133 I CB 0.272 38.267 38.000 -0.008 0.000 1.100 133 I HN 0.536 nan 8.210 nan 0.000 0.434 134 R N 2.170 122.684 120.500 0.023 0.000 2.539 134 R HA 0.675 5.015 4.340 0.001 0.000 0.295 134 R C -1.132 175.190 176.300 0.037 0.000 1.138 134 R CA -0.383 55.733 56.100 0.026 0.000 0.936 134 R CB 1.549 31.866 30.300 0.028 0.000 1.182 134 R HN 0.239 nan 8.270 nan 0.000 0.459 135 A N 2.303 125.141 122.820 0.030 0.000 2.340 135 A HA 0.781 5.101 4.320 0.001 0.000 0.268 135 A C -0.085 177.525 177.584 0.043 0.000 1.100 135 A CA 0.066 52.125 52.037 0.036 0.000 0.803 135 A CB 1.230 20.246 19.000 0.026 0.000 1.043 135 A HN 0.850 nan 8.150 nan 0.000 0.488 136 G N -0.232 108.602 108.800 0.057 0.000 2.677 136 G HA2 0.388 4.349 3.960 0.001 0.000 0.291 136 G HA3 0.388 4.349 3.960 0.001 0.000 0.291 136 G C 0.043 174.992 174.900 0.080 0.000 1.435 136 G CA -0.125 45.012 45.100 0.061 0.000 0.826 136 G HN 0.630 nan 8.290 nan 0.000 0.491 137 N N -0.786 117.961 118.700 0.080 0.000 2.333 137 N HA 0.009 4.749 4.740 0.001 0.000 0.178 137 N C 1.960 177.537 175.510 0.112 0.000 1.018 137 N CA 1.091 54.205 53.050 0.107 0.000 0.882 137 N CB 0.161 38.698 38.487 0.083 0.000 0.984 137 N HN 0.446 nan 8.380 nan 0.000 0.434 138 R N -1.136 119.417 120.500 0.089 0.000 2.164 138 R HA 0.308 4.649 4.340 0.001 0.000 0.198 138 R C -0.438 175.917 176.300 0.093 0.000 1.028 138 R CA 0.314 56.467 56.100 0.089 0.000 1.083 138 R CB 0.964 31.305 30.300 0.068 0.000 1.026 138 R HN -0.017 nan 8.270 nan 0.000 0.514 139 V N 0.804 120.769 119.914 0.084 0.000 2.709 139 V HA 0.378 4.498 4.120 0.001 0.000 0.308 139 V C -0.620 175.532 176.094 0.096 0.000 1.062 139 V CA -0.654 61.701 62.300 0.091 0.000 0.901 139 V CB 2.189 34.050 31.823 0.065 0.000 1.003 139 V HN 0.047 nan 8.190 nan 0.000 0.425 140 S N 2.034 117.812 115.700 0.131 0.000 2.548 140 S HA 0.801 5.271 4.470 0.001 0.000 0.286 140 S C -0.850 173.850 174.600 0.168 0.000 1.098 140 S CA -0.601 57.677 58.200 0.130 0.000 0.930 140 S CB 2.202 65.478 63.200 0.127 0.000 1.070 140 S HN 0.483 nan 8.310 nan 0.000 0.480 141 V N 1.666 121.654 119.914 0.124 0.000 2.495 141 V HA 0.599 4.719 4.120 0.001 0.000 0.298 141 V C -0.428 175.741 176.094 0.125 0.000 1.031 141 V CA -0.577 61.796 62.300 0.120 0.000 0.871 141 V CB 1.087 32.943 31.823 0.056 0.000 0.988 141 V HN 1.052 nan 8.190 nan 0.000 0.432 142 C N 4.016 123.421 119.300 0.176 0.000 2.889 142 C HA 0.741 5.201 4.460 0.001 0.000 0.307 142 C C 0.259 175.302 174.990 0.087 0.000 1.251 142 C CA -0.952 58.140 59.018 0.125 0.000 1.593 142 C CB 2.191 30.016 27.740 0.141 0.000 2.104 142 C HN 0.944 nan 8.230 nan 0.000 0.476 146 L N 5.199 126.492 121.223 0.116 0.000 2.385 146 L HA 0.624 4.964 4.340 0.001 0.000 0.273 146 L C -1.012 175.955 176.870 0.162 0.000 0.990 146 L CA -0.288 54.578 54.840 0.044 0.000 0.821 146 L CB 1.298 43.354 42.059 -0.004 0.000 1.279 146 L HN 0.682 nan 8.230 nan 0.000 0.412 147 H N 0.971 120.176 119.070 0.226 0.000 2.928 147 H HA 0.562 5.119 4.556 0.001 0.000 0.371 147 H C -1.193 174.284 175.328 0.248 0.000 1.186 147 H CA -1.000 55.187 56.048 0.231 0.000 1.134 147 H CB 1.190 31.081 29.762 0.214 0.000 1.824 147 H HN 0.638 nan 8.280 nan 0.000 0.554 148 N N -0.479 118.448 118.700 0.379 0.000 2.364 148 N HA -0.022 4.719 4.740 0.001 0.000 0.264 148 N C 0.835 176.411 175.510 0.111 0.000 1.263 148 N CA -0.255 52.903 53.050 0.181 0.000 0.959 148 N CB 0.760 39.335 38.487 0.147 0.000 1.204 148 N HN 0.820 nan 8.380 nan 0.000 0.550 149 E N -1.900 118.265 120.200 -0.057 0.000 2.409 149 E HA -0.180 4.170 4.350 0.001 0.000 0.198 149 E C 0.370 176.957 176.600 -0.022 0.000 1.024 149 E CA 0.751 57.127 56.400 -0.041 0.000 0.861 149 E CB -0.282 29.354 29.700 -0.107 0.000 0.788 149 E HN 0.470 nan 8.360 nan 0.000 0.521 150 Q N 0.047 119.836 119.800 -0.018 0.000 2.280 150 Q HA 0.129 4.470 4.340 0.001 0.000 0.201 150 Q C 1.078 177.044 176.000 -0.056 0.000 0.890 150 Q CA 0.635 56.419 55.803 -0.032 0.000 0.947 150 Q CB 1.091 29.814 28.738 -0.026 0.000 1.081 150 Q HN 0.552 nan 8.270 nan 0.000 0.502 151 G N 1.356 110.116 108.800 -0.066 0.000 2.179 151 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 151 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 151 G C 0.473 175.239 174.900 -0.224 0.000 0.977 151 G CA 0.751 45.739 45.100 -0.187 0.000 0.641 151 G HN 0.438 nan 8.290 nan 0.000 0.533 152 T N -1.446 113.042 114.554 -0.110 0.000 2.909 152 T HA 0.576 4.926 4.350 0.001 0.000 0.286 152 T C 0.080 174.763 174.700 -0.029 0.000 1.002 152 T CA -0.435 61.577 62.100 -0.147 0.000 1.074 152 T CB 1.287 70.117 68.868 -0.064 0.000 0.984 152 T HN 0.386 nan 8.240 nan 0.000 0.495 153 H N 1.190 120.273 119.070 0.022 0.000 2.819 153 H HA 0.251 4.807 4.556 0.001 0.000 0.303 153 H C 0.688 175.964 175.328 -0.086 0.000 1.058 153 H CA -0.587 55.444 56.048 -0.028 0.000 1.471 153 H CB 0.589 30.217 29.762 -0.223 0.000 1.480 153 H HN 0.498 nan 8.280 nan 0.000 0.517 154 I N 2.362 122.991 120.570 0.098 0.000 2.703 154 I HA 0.101 4.272 4.170 0.001 0.000 0.259 154 I C 0.851 176.919 176.117 -0.081 0.000 1.151 154 I CA 0.760 62.074 61.300 0.023 0.000 1.470 154 I CB 0.389 38.416 38.000 0.045 0.000 1.112 154 I HN 0.668 nan 8.210 nan 0.000 0.437 155 A N -0.993 121.736 122.820 -0.152 0.000 2.608 155 A HA 0.647 4.967 4.320 0.001 0.000 0.292 155 A C -1.620 175.846 177.584 -0.196 0.000 1.066 155 A CA -0.453 51.434 52.037 -0.250 0.000 0.676 155 A CB 0.739 19.573 19.000 -0.277 0.000 1.277 155 A HN -0.096 nan 8.150 nan 0.000 0.413 156 F N -0.029 119.834 119.950 -0.146 0.000 2.579 156 F HA 0.839 5.366 4.527 0.001 0.000 0.324 156 F C 0.828 176.549 175.800 -0.132 0.000 1.058 156 F CA -0.718 57.203 58.000 -0.132 0.000 0.944 156 F CB 2.534 41.466 39.000 -0.113 0.000 1.245 156 F HN 0.944 nan 8.300 nan 0.000 0.477 157 G N 0.023 108.897 108.800 0.123 0.000 2.659 157 G HA2 0.607 4.567 3.960 0.001 0.000 0.296 157 G HA3 0.607 4.567 3.960 0.001 0.000 0.296 157 G C -1.763 173.153 174.900 0.027 0.000 1.369 157 G CA -0.720 44.404 45.100 0.040 0.000 0.937 157 G HN 0.519 nan 8.290 nan 0.000 0.485 158 T N -0.210 114.355 114.554 0.019 0.000 2.921 158 T HA 0.735 5.085 4.350 0.001 0.000 0.297 158 T C -0.052 174.654 174.700 0.010 0.000 1.013 158 T CA -0.335 61.774 62.100 0.015 0.000 0.990 158 T CB 1.829 70.693 68.868 -0.006 0.000 1.023 158 T HN 1.022 nan 8.240 nan 0.000 0.447 159 G N 1.173 110.000 108.800 0.044 0.000 2.620 159 G HA2 0.609 4.570 3.960 0.001 0.000 0.301 159 G HA3 0.609 4.570 3.960 0.001 0.000 0.301 159 G C -0.977 173.812 174.900 -0.184 0.000 1.347 159 G CA -0.589 44.440 45.100 -0.118 0.000 0.971 159 G HN 0.587 nan 8.290 nan 0.000 0.488 160 T N 1.580 115.900 114.554 -0.390 0.000 2.770 160 T HA 0.584 4.934 4.350 0.001 0.000 0.283 160 T C -0.992 173.455 174.700 -0.421 0.000 0.988 160 T CA 0.067 62.035 62.100 -0.221 0.000 0.957 160 T CB 0.551 69.347 68.868 -0.121 0.000 0.930 160 T HN 0.380 nan 8.240 nan 0.000 0.443 164 G N 0.000 108.880 108.800 0.134 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 164 G CA 0.000 45.175 45.100 0.125 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925