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 2wql_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQSHSLEITS SVSAEKIFSG IVLDVDTVIP KAATGAYKSV EVKGDGGAGT DATA SEQUENCE VRIITLPEGS PITTMTVRTD AVNKEALSYD STVIDGDILL GFIESIETHM DATA SEQUENCE VVVPTADGGS ITKTTAIFHT KGDAVVPEEN IKFADAQNTA LFKAIEAYLI DATA SEQUENCE AN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.612 177.584 0.047 0.000 1.274 3 A CA 0.000 52.062 52.037 0.041 0.000 0.836 3 A CB 0.000 19.003 19.000 0.004 0.000 0.831 4 Q N 1.457 121.313 119.800 0.093 0.000 2.315 4 Q HA 0.435 4.775 4.340 0.000 0.000 0.289 4 Q C 0.374 176.513 176.000 0.232 0.000 1.044 4 Q CA 1.082 56.983 55.803 0.164 0.000 0.920 4 Q CB 0.375 29.227 28.738 0.189 0.000 1.214 4 Q HN 1.387 nan 8.270 nan 0.000 0.392 5 S N 2.742 118.578 115.700 0.226 0.000 2.651 5 S HA 0.626 5.096 4.470 0.000 0.000 0.279 5 S C -1.533 173.251 174.600 0.306 0.000 1.148 5 S CA -0.896 57.418 58.200 0.191 0.000 0.837 5 S CB 1.950 65.187 63.200 0.061 0.000 1.138 5 S HN 0.832 nan 8.310 nan 0.000 0.478 6 H N -0.066 119.076 119.070 0.121 0.000 3.079 6 H HA 0.664 5.221 4.556 0.000 0.000 0.356 6 H C -1.160 174.206 175.328 0.063 0.000 1.221 6 H CA 0.149 56.278 56.048 0.136 0.000 1.185 6 H CB 1.915 31.837 29.762 0.266 0.000 1.882 6 H HN 1.052 nan 8.280 nan 0.000 0.543 7 S N 3.999 119.332 115.700 -0.611 0.000 2.568 7 S HA 0.686 5.156 4.470 0.000 0.000 0.293 7 S C -1.652 172.639 174.600 -0.516 0.000 1.089 7 S CA -0.895 57.063 58.200 -0.403 0.000 0.945 7 S CB 2.018 65.100 63.200 -0.196 0.000 1.077 7 S HN 0.608 nan 8.310 nan 0.000 0.485 8 L N 1.054 122.150 121.223 -0.212 0.000 2.410 8 L HA 0.652 4.992 4.340 0.000 0.000 0.270 8 L C -1.110 175.706 176.870 -0.091 0.000 0.983 8 L CA -0.180 54.592 54.840 -0.112 0.000 0.822 8 L CB 1.835 43.889 42.059 -0.009 0.000 1.285 8 L HN 0.921 nan 8.230 nan 0.000 0.409 9 E N 5.699 125.842 120.200 -0.095 0.000 2.187 9 E HA 0.573 4.923 4.350 0.000 0.000 0.268 9 E C -1.278 175.233 176.600 -0.148 0.000 0.896 9 E CA -0.537 55.803 56.400 -0.101 0.000 0.766 9 E CB 2.525 32.181 29.700 -0.075 0.000 1.142 9 E HN 0.516 nan 8.360 nan 0.000 0.408 10 I N 1.978 122.411 120.570 -0.229 0.000 2.447 10 I HA 0.227 4.398 4.170 0.000 0.000 0.287 10 I C -0.154 175.798 176.117 -0.274 0.000 1.023 10 I CA -0.555 60.527 61.300 -0.363 0.000 1.083 10 I CB 2.118 39.631 38.000 -0.811 0.000 1.245 10 I HN 0.330 nan 8.210 nan 0.000 0.434 11 T N 3.883 118.343 114.554 -0.156 0.000 2.882 11 T HA 0.438 4.788 4.350 0.000 0.000 0.287 11 T C -0.215 174.495 174.700 0.017 0.000 0.992 11 T CA -0.362 61.708 62.100 -0.051 0.000 1.076 11 T CB 1.369 70.222 68.868 -0.026 0.000 0.961 11 T HN 0.586 nan 8.240 nan 0.000 0.490 12 S N 0.185 115.938 115.700 0.088 0.000 2.541 12 S HA 0.422 4.892 4.470 0.000 0.000 0.271 12 S C 1.031 175.689 174.600 0.095 0.000 1.133 12 S CA -0.476 57.815 58.200 0.151 0.000 0.876 12 S CB 1.388 64.766 63.200 0.296 0.000 1.105 12 S HN 0.701 nan 8.310 nan 0.000 0.470 13 S N 2.038 117.784 115.700 0.076 0.000 2.527 13 S HA 0.168 4.639 4.470 0.000 0.000 0.222 13 S C 0.605 175.233 174.600 0.046 0.000 0.985 13 S CA 0.006 58.235 58.200 0.049 0.000 0.921 13 S CB -0.310 62.911 63.200 0.035 0.000 0.772 13 S HN 0.505 nan 8.310 nan 0.000 0.529 14 V N 3.640 123.588 119.914 0.057 0.000 2.775 14 V HA 0.353 4.473 4.120 0.000 0.000 0.299 14 V C 0.976 177.101 176.094 0.053 0.000 1.062 14 V CA -0.318 62.007 62.300 0.041 0.000 1.063 14 V CB 1.161 33.000 31.823 0.026 0.000 0.994 14 V HN 0.650 nan 8.190 nan 0.000 0.483 15 S N 3.596 119.319 115.700 0.039 0.000 2.584 15 S HA 0.347 4.817 4.470 0.000 0.000 0.270 15 S C 1.291 175.927 174.600 0.060 0.000 1.346 15 S CA 0.042 58.267 58.200 0.042 0.000 1.018 15 S CB 1.232 64.449 63.200 0.028 0.000 0.899 15 S HN 1.088 nan 8.310 nan 0.000 0.542 16 A N 1.423 124.278 122.820 0.059 0.000 1.883 16 A HA -0.096 4.224 4.320 0.000 0.000 0.217 16 A C 2.142 179.781 177.584 0.091 0.000 1.186 16 A CA 1.762 53.844 52.037 0.074 0.000 0.624 16 A CB -1.252 17.771 19.000 0.038 0.000 0.822 16 A HN 0.979 nan 8.150 nan 0.000 0.444 17 E N -0.704 119.532 120.200 0.060 0.000 2.058 17 E HA -0.228 4.122 4.350 0.000 0.000 0.194 17 E C 2.152 178.821 176.600 0.114 0.000 0.997 17 E CA 1.631 58.078 56.400 0.077 0.000 0.801 17 E CB -0.103 29.623 29.700 0.042 0.000 0.746 17 E HN 0.614 nan 8.360 nan 0.000 0.450 18 K N 0.230 120.674 120.400 0.073 0.000 2.062 18 K HA -0.102 4.218 4.320 0.000 0.000 0.205 18 K C 2.071 178.696 176.600 0.041 0.000 1.051 18 K CA 0.673 56.989 56.287 0.050 0.000 0.941 18 K CB 0.101 32.614 32.500 0.023 0.000 0.719 18 K HN 0.040 nan 8.250 nan 0.000 0.440 19 I N 0.673 121.275 120.570 0.053 0.000 2.179 19 I HA -0.271 3.899 4.170 0.000 0.000 0.242 19 I C 2.161 178.300 176.117 0.037 0.000 1.088 19 I CA 1.352 62.657 61.300 0.010 0.000 1.357 19 I CB -0.844 37.206 38.000 0.083 0.000 1.051 19 I HN 0.156 nan 8.210 nan 0.000 0.409 20 F N 2.237 122.176 119.950 -0.019 0.000 2.161 20 F HA -0.276 4.251 4.527 0.000 0.000 0.300 20 F C 2.901 178.671 175.800 -0.051 0.000 1.089 20 F CA 1.850 59.836 58.000 -0.022 0.000 1.282 20 F CB -0.255 38.748 39.000 0.006 0.000 1.010 20 F HN 0.171 nan 8.300 nan 0.000 0.485 21 S N -0.638 115.093 115.700 0.052 0.000 2.402 21 S HA -0.036 4.434 4.470 0.000 0.000 0.229 21 S C 2.333 176.854 174.600 -0.131 0.000 1.021 21 S CA 0.939 59.116 58.200 -0.039 0.000 0.974 21 S CB -1.334 61.888 63.200 0.037 0.000 0.800 21 S HN 0.403 nan 8.310 nan 0.000 0.484 22 G N 2.354 111.081 108.800 -0.122 0.000 2.396 22 G HA2 0.079 4.040 3.960 0.000 0.000 0.214 22 G HA3 0.079 4.040 3.960 0.000 0.000 0.214 22 G C 1.475 176.234 174.900 -0.235 0.000 1.166 22 G CA 0.711 45.721 45.100 -0.150 0.000 0.793 22 G HN 0.766 nan 8.290 nan 0.000 0.533 23 I N -1.994 118.408 120.570 -0.280 0.000 3.883 23 I HA 0.328 4.498 4.170 0.000 0.000 0.326 23 I C 1.268 177.131 176.117 -0.423 0.000 1.283 23 I CA 0.122 61.244 61.300 -0.296 0.000 1.161 23 I CB 0.405 38.275 38.000 -0.217 0.000 1.012 23 I HN 0.010 nan 8.210 nan 0.000 0.421 24 V N 0.448 120.009 119.914 -0.589 0.000 3.449 24 V HA 0.115 4.236 4.120 0.000 0.000 0.208 24 V C 2.086 177.862 176.094 -0.530 0.000 1.269 24 V CA 0.165 61.987 62.300 -0.796 0.000 1.301 24 V CB 0.093 31.121 31.823 -1.325 0.000 1.306 24 V HN 0.224 nan 8.190 nan 0.000 0.531 25 L N 0.585 121.524 121.223 -0.473 0.000 2.017 25 L HA -0.118 4.222 4.340 0.000 0.000 0.208 25 L C 1.405 178.184 176.870 -0.150 0.000 1.073 25 L CA 1.706 56.411 54.840 -0.226 0.000 0.745 25 L CB -0.377 41.617 42.059 -0.109 0.000 0.894 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 D N -1.307 119.001 120.400 -0.154 0.000 2.402 26 D HA 0.025 4.665 4.640 0.000 0.000 0.216 26 D C 1.818 178.032 176.300 -0.143 0.000 1.128 26 D CA 0.130 54.063 54.000 -0.112 0.000 0.833 26 D CB 0.733 41.488 40.800 -0.075 0.000 0.971 26 D HN -0.018 nan 8.370 nan 0.000 0.503 27 V N 1.261 121.068 119.914 -0.178 0.000 2.380 27 V HA -0.258 3.862 4.120 0.000 0.000 0.251 27 V C 1.437 177.448 176.094 -0.138 0.000 1.063 27 V CA 2.028 64.220 62.300 -0.181 0.000 1.055 27 V CB 0.011 31.720 31.823 -0.190 0.000 0.657 27 V HN 0.085 nan 8.190 nan 0.000 0.455 28 D N -0.359 119.985 120.400 -0.094 0.000 2.178 28 D HA -0.107 4.533 4.640 0.000 0.000 0.202 28 D C 2.204 178.458 176.300 -0.077 0.000 0.974 28 D CA 1.891 55.857 54.000 -0.056 0.000 0.841 28 D CB -0.176 40.607 40.800 -0.029 0.000 0.953 28 D HN 0.732 nan 8.370 nan 0.000 0.478 29 T N -2.270 112.225 114.554 -0.098 0.000 3.051 29 T HA 0.069 4.419 4.350 0.000 0.000 0.255 29 T C 2.112 176.693 174.700 -0.198 0.000 1.085 29 T CA 0.106 62.140 62.100 -0.110 0.000 1.109 29 T CB -0.173 68.652 68.868 -0.072 0.000 0.921 29 T HN -0.100 nan 8.240 nan 0.000 0.488 30 V N 1.460 121.218 119.914 -0.259 0.000 2.323 30 V HA 0.049 4.169 4.120 0.000 0.000 0.244 30 V C 2.634 178.449 176.094 -0.465 0.000 1.041 30 V CA 1.267 63.286 62.300 -0.469 0.000 1.025 30 V CB -0.512 31.066 31.823 -0.409 0.000 0.656 30 V HN 0.459 nan 8.190 nan 0.000 0.451 31 I N 0.267 120.638 120.570 -0.332 0.000 2.208 31 I HA -0.175 3.996 4.170 0.000 0.000 0.245 31 I C -0.276 175.663 176.117 -0.298 0.000 1.097 31 I CA 1.668 62.764 61.300 -0.341 0.000 1.363 31 I CB -1.394 36.373 38.000 -0.389 0.000 1.051 31 I HN 0.371 nan 8.210 nan 0.000 0.413 32 P HA -0.147 nan 4.420 nan 0.000 0.220 32 P C 1.292 178.500 177.300 -0.154 0.000 1.148 32 P CA 1.455 64.462 63.100 -0.156 0.000 0.803 32 P CB 0.001 31.642 31.700 -0.098 0.000 0.782 33 K N -1.079 119.189 120.400 -0.219 0.000 2.186 33 K HA 0.137 4.457 4.320 0.000 0.000 0.202 33 K C 2.017 178.514 176.600 -0.171 0.000 1.052 33 K CA 1.036 57.216 56.287 -0.179 0.000 0.965 33 K CB -0.219 32.157 32.500 -0.207 0.000 0.746 33 K HN 0.023 nan 8.250 nan 0.000 0.457 34 A N 1.062 123.704 122.820 -0.296 0.000 1.911 34 A HA 0.233 4.553 4.320 0.000 0.000 0.212 34 A C 1.272 178.780 177.584 -0.127 0.000 1.189 34 A CA 0.859 52.782 52.037 -0.189 0.000 0.639 34 A CB 0.199 19.029 19.000 -0.282 0.000 0.839 34 A HN 0.187 nan 8.150 nan 0.000 0.449 35 A N -0.646 122.068 122.820 -0.176 0.000 3.064 35 A HA 0.496 4.816 4.320 0.000 0.000 0.339 35 A C 0.829 178.327 177.584 -0.143 0.000 1.078 35 A CA 0.509 52.453 52.037 -0.155 0.000 0.869 35 A CB -0.467 18.405 19.000 -0.214 0.000 1.067 35 A HN 0.214 nan 8.150 nan 0.000 0.480 36 T N 0.488 114.987 114.554 -0.091 0.000 2.759 36 T HA -0.122 4.229 4.350 0.000 0.000 0.269 36 T C 1.615 176.285 174.700 -0.050 0.000 1.042 36 T CA 2.732 64.791 62.100 -0.069 0.000 1.140 36 T CB -0.095 68.749 68.868 -0.040 0.000 0.864 36 T HN 0.684 nan 8.240 nan 0.000 0.455 37 G N -0.882 107.896 108.800 -0.036 0.000 3.126 37 G HA2 0.456 4.416 3.960 0.000 0.000 0.224 37 G HA3 0.456 4.416 3.960 0.000 0.000 0.224 37 G C 1.675 176.582 174.900 0.012 0.000 1.142 37 G CA 0.714 45.811 45.100 -0.005 0.000 0.759 37 G HN 0.555 nan 8.290 nan 0.000 0.550 38 A N 0.403 123.204 122.820 -0.032 0.000 1.892 38 A HA 0.000 4.320 4.320 0.000 0.000 0.218 38 A C 0.773 178.468 177.584 0.184 0.000 1.188 38 A CA 0.873 52.909 52.037 -0.001 0.000 0.631 38 A CB -0.432 18.474 19.000 -0.157 0.000 0.822 38 A HN 0.251 nan 8.150 nan 0.000 0.447 39 Y N -0.941 119.352 120.300 -0.012 0.000 2.361 39 Y HA 0.414 4.964 4.550 0.000 0.000 0.332 39 Y C 1.180 177.075 175.900 -0.007 0.000 1.101 39 Y CA -1.402 56.692 58.100 -0.009 0.000 1.137 39 Y CB 1.414 39.863 38.460 -0.018 0.000 1.207 39 Y HN 0.266 nan 8.280 nan 0.000 0.463 40 K N 1.269 121.754 120.400 0.142 0.000 2.076 40 K HA 0.042 4.362 4.320 0.000 0.000 0.204 40 K C -0.194 176.441 176.600 0.058 0.000 1.051 40 K CA 1.139 57.469 56.287 0.072 0.000 0.949 40 K CB 0.286 32.808 32.500 0.036 0.000 0.726 40 K HN 0.721 nan 8.250 nan 0.000 0.443 41 S N -1.190 114.530 115.700 0.034 0.000 2.567 41 S HA 0.476 4.946 4.470 0.000 0.000 0.270 41 S C -1.203 173.375 174.600 -0.037 0.000 1.152 41 S CA -1.104 57.105 58.200 0.015 0.000 0.835 41 S CB 2.173 65.371 63.200 -0.004 0.000 1.115 41 S HN -0.114 nan 8.310 nan 0.000 0.459 42 V N 0.686 120.594 119.914 -0.011 0.000 2.569 42 V HA 0.559 4.679 4.120 0.000 0.000 0.301 42 V C -0.826 175.256 176.094 -0.021 0.000 1.044 42 V CA -0.650 61.625 62.300 -0.042 0.000 0.874 42 V CB 1.276 33.114 31.823 0.025 0.000 1.002 42 V HN 0.966 nan 8.190 nan 0.000 0.424 43 E N 2.895 123.074 120.200 -0.034 0.000 2.146 43 E HA 0.576 4.927 4.350 0.000 0.000 0.282 43 E C -1.022 175.568 176.600 -0.016 0.000 0.989 43 E CA -0.498 55.890 56.400 -0.020 0.000 0.799 43 E CB 2.252 31.939 29.700 -0.021 0.000 1.088 43 E HN 0.539 nan 8.360 nan 0.000 0.397 44 V N 4.505 124.416 119.914 -0.006 0.000 2.370 44 V HA 0.231 4.351 4.120 0.000 0.000 0.283 44 V C -0.190 175.905 176.094 0.000 0.000 1.023 44 V CA -0.737 61.563 62.300 -0.000 0.000 0.857 44 V CB 1.153 32.980 31.823 0.006 0.000 0.985 44 V HN 0.577 nan 8.190 nan 0.000 0.443 45 K N 4.238 124.638 120.400 0.001 0.000 2.404 45 K HA 0.697 5.017 4.320 0.000 0.000 0.257 45 K C 0.304 176.907 176.600 0.005 0.000 1.026 45 K CA -0.123 56.165 56.287 0.001 0.000 0.951 45 K CB 1.601 34.100 32.500 -0.003 0.000 1.203 45 K HN 1.035 nan 8.250 nan 0.000 0.446 46 G N 1.955 110.759 108.800 0.007 0.000 2.371 46 G HA2 -0.175 3.785 3.960 0.000 0.000 0.663 46 G HA3 -0.175 3.785 3.960 0.000 0.000 0.663 46 G C -0.484 174.425 174.900 0.014 0.000 1.311 46 G CA -0.513 44.594 45.100 0.011 0.000 0.985 46 G HN 0.602 nan 8.290 nan 0.000 0.566 47 D N -1.062 119.349 120.400 0.018 0.000 2.339 47 D HA 0.414 5.054 4.640 0.000 0.000 0.217 47 D C 1.738 178.054 176.300 0.026 0.000 1.050 47 D CA 1.245 55.257 54.000 0.019 0.000 0.856 47 D CB 0.267 41.079 40.800 0.019 0.000 0.922 47 D HN 2.189 nan 8.370 nan 0.000 0.518 48 G N -0.989 107.834 108.800 0.038 0.000 2.238 48 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 48 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 48 G C 0.686 175.643 174.900 0.095 0.000 0.996 48 G CA -0.048 45.087 45.100 0.058 0.000 0.632 48 G HN 0.771 nan 8.290 nan 0.000 0.503 49 G N 0.314 109.156 108.800 0.070 0.000 2.525 49 G HA2 0.716 4.676 3.960 0.000 0.000 0.287 49 G HA3 0.716 4.676 3.960 0.000 0.000 0.287 49 G C 0.768 175.695 174.900 0.045 0.000 1.350 49 G CA 0.403 45.546 45.100 0.071 0.000 1.039 49 G HN 1.571 nan 8.290 nan 0.000 0.513 50 A N -1.757 121.077 122.820 0.024 0.000 2.565 50 A HA 0.474 4.794 4.320 0.000 0.000 0.237 50 A C 1.639 179.222 177.584 -0.002 0.000 1.053 50 A CA 1.544 53.578 52.037 -0.005 0.000 0.755 50 A CB -0.545 18.451 19.000 -0.007 0.000 0.980 50 A HN 2.577 nan 8.150 nan 0.000 0.506 51 G N 1.631 110.423 108.800 -0.014 0.000 2.217 51 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 51 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 51 G C 0.532 175.430 174.900 -0.003 0.000 0.990 51 G CA 0.458 45.552 45.100 -0.010 0.000 0.627 51 G HN 1.266 nan 8.290 nan 0.000 0.522 52 T N 1.050 115.609 114.554 0.007 0.000 2.928 52 T HA 0.456 4.807 4.350 0.000 0.000 0.305 52 T C 0.157 174.864 174.700 0.012 0.000 1.035 52 T CA 0.532 62.642 62.100 0.017 0.000 1.145 52 T CB 2.103 70.995 68.868 0.040 0.000 0.963 52 T HN 0.637 nan 8.240 nan 0.000 0.545 53 V N 4.939 124.858 119.914 0.008 0.000 2.531 53 V HA 0.458 4.578 4.120 0.000 0.000 0.301 53 V C -0.030 176.064 176.094 -0.000 0.000 1.034 53 V CA -0.910 61.391 62.300 0.001 0.000 0.865 53 V CB 1.884 33.702 31.823 -0.008 0.000 0.995 53 V HN 0.737 nan 8.190 nan 0.000 0.424 54 R N 4.672 125.170 120.500 -0.003 0.000 2.387 54 R HA 0.643 4.983 4.340 0.000 0.000 0.314 54 R C -1.039 175.236 176.300 -0.041 0.000 0.958 54 R CA -0.590 55.500 56.100 -0.017 0.000 0.846 54 R CB 2.115 32.410 30.300 -0.008 0.000 1.147 54 R HN 0.610 nan 8.270 nan 0.000 0.447 55 I N 5.400 125.939 120.570 -0.051 0.000 2.291 55 I HA 0.279 4.449 4.170 0.000 0.000 0.290 55 I C -0.080 175.970 176.117 -0.111 0.000 1.050 55 I CA -0.285 60.975 61.300 -0.066 0.000 1.245 55 I CB 0.716 38.688 38.000 -0.047 0.000 1.405 55 I HN 0.397 nan 8.210 nan 0.000 0.478 56 I N 5.651 126.125 120.570 -0.159 0.000 2.412 56 I HA 0.381 4.552 4.170 0.000 0.000 0.296 56 I C -0.116 175.872 176.117 -0.214 0.000 0.987 56 I CA -0.207 60.922 61.300 -0.286 0.000 1.180 56 I CB 1.932 39.658 38.000 -0.457 0.000 1.340 56 I HN 0.442 nan 8.210 nan 0.000 0.455 57 T N 6.547 120.976 114.554 -0.208 0.000 2.841 57 T HA 0.582 4.932 4.350 0.000 0.000 0.285 57 T C -0.390 174.263 174.700 -0.078 0.000 0.991 57 T CA -0.515 61.520 62.100 -0.108 0.000 0.966 57 T CB 1.326 70.157 68.868 -0.061 0.000 0.962 57 T HN 0.100 nan 8.240 nan 0.000 0.438 58 L N 3.919 125.125 121.223 -0.029 0.000 2.400 58 L HA 0.578 4.918 4.340 0.000 0.000 0.264 58 L C -2.079 174.814 176.870 0.038 0.000 1.061 58 L CA -2.271 52.591 54.840 0.037 0.000 0.799 58 L CB -0.120 41.980 42.059 0.068 0.000 1.240 58 L HN 0.360 nan 8.230 nan 0.000 0.461 59 P HA 0.037 nan 4.420 nan 0.000 0.269 59 P C 0.279 177.597 177.300 0.031 0.000 1.217 59 P CA -0.104 63.020 63.100 0.041 0.000 0.783 59 P CB 0.463 32.191 31.700 0.047 0.000 0.898 60 E N 1.065 121.279 120.200 0.022 0.000 2.086 60 E HA -0.212 4.138 4.350 0.000 0.000 0.200 60 E C 2.067 178.676 176.600 0.015 0.000 1.012 60 E CA 1.845 58.253 56.400 0.015 0.000 0.812 60 E CB -0.702 29.005 29.700 0.012 0.000 0.743 60 E HN 0.679 nan 8.360 nan 0.000 0.453 61 G N 0.727 109.538 108.800 0.020 0.000 2.534 61 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 61 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 61 G C 0.638 175.550 174.900 0.021 0.000 1.128 61 G CA 0.020 45.130 45.100 0.018 0.000 0.784 61 G HN 0.084 nan 8.290 nan 0.000 0.542 62 S N 1.477 117.198 115.700 0.035 0.000 2.559 62 S HA 0.143 4.613 4.470 0.000 0.000 0.282 62 S C -1.103 173.510 174.600 0.022 0.000 1.336 62 S CA -0.614 57.620 58.200 0.056 0.000 1.037 62 S CB 1.313 64.564 63.200 0.085 0.000 0.853 62 S HN 0.051 nan 8.310 nan 0.000 0.523 63 P HA 0.051 nan 4.420 nan 0.000 0.217 63 P C -0.084 177.149 177.300 -0.112 0.000 1.150 63 P CA 1.040 64.064 63.100 -0.127 0.000 0.832 63 P CB 0.096 31.572 31.700 -0.374 0.000 0.787 64 I N -0.496 120.064 120.570 -0.017 0.000 2.355 64 I HA 0.132 4.302 4.170 0.000 0.000 0.288 64 I C 1.435 177.573 176.117 0.035 0.000 0.999 64 I CA -0.188 61.123 61.300 0.018 0.000 1.163 64 I CB 1.814 39.870 38.000 0.094 0.000 1.316 64 I HN -0.103 nan 8.210 nan 0.000 0.454 65 T N 0.366 114.924 114.554 0.006 0.000 3.040 65 T HA 0.092 4.443 4.350 0.000 0.000 0.252 65 T C 0.653 175.345 174.700 -0.013 0.000 1.064 65 T CA 0.442 62.544 62.100 0.003 0.000 1.110 65 T CB 0.164 69.029 68.868 -0.004 0.000 0.921 65 T HN 0.623 nan 8.240 nan 0.000 0.480 66 T N 0.742 115.284 114.554 -0.020 0.000 2.952 66 T HA 0.685 5.035 4.350 0.000 0.000 0.305 66 T C -0.767 173.911 174.700 -0.036 0.000 1.064 66 T CA -1.055 61.022 62.100 -0.038 0.000 1.008 66 T CB 1.919 70.766 68.868 -0.034 0.000 1.078 66 T HN 0.593 nan 8.240 nan 0.000 0.459 67 M N 0.530 120.097 119.600 -0.055 0.000 2.421 67 M HA 0.656 5.136 4.480 0.000 0.000 0.287 67 M C -1.744 174.523 176.300 -0.055 0.000 1.183 67 M CA -0.643 54.631 55.300 -0.043 0.000 0.916 67 M CB 2.429 35.014 32.600 -0.025 0.000 1.701 67 M HN 0.464 nan 8.290 nan 0.000 0.470 68 T N 2.681 117.213 114.554 -0.036 0.000 2.770 68 T HA 0.650 5.000 4.350 0.000 0.000 0.283 68 T C -0.774 173.913 174.700 -0.022 0.000 0.988 68 T CA -0.511 61.569 62.100 -0.034 0.000 0.957 68 T CB 1.544 70.396 68.868 -0.027 0.000 0.930 68 T HN 0.536 nan 8.240 nan 0.000 0.443 69 V N 4.063 123.967 119.914 -0.017 0.000 2.487 69 V HA 0.533 4.653 4.120 0.000 0.000 0.298 69 V C 0.125 176.219 176.094 -0.001 0.000 1.028 69 V CA -1.042 61.257 62.300 -0.003 0.000 0.860 69 V CB 1.763 33.599 31.823 0.020 0.000 0.991 69 V HN 0.722 nan 8.190 nan 0.000 0.427 70 R N 2.500 122.990 120.500 -0.018 0.000 2.368 70 R HA 0.534 4.875 4.340 0.000 0.000 0.302 70 R C -0.455 175.811 176.300 -0.057 0.000 1.002 70 R CA -0.343 55.740 56.100 -0.028 0.000 0.929 70 R CB 1.324 31.601 30.300 -0.038 0.000 1.073 70 R HN 0.734 nan 8.270 nan 0.000 0.464 71 T N 3.782 118.305 114.554 -0.053 0.000 2.749 71 T HA 0.098 4.448 4.350 0.000 0.000 0.295 71 T C 0.190 174.799 174.700 -0.152 0.000 0.936 71 T CA -0.505 61.507 62.100 -0.147 0.000 1.060 71 T CB 1.045 69.888 68.868 -0.041 0.000 0.904 71 T HN 0.561 nan 8.240 nan 0.000 0.500 72 D N 1.798 122.066 120.400 -0.219 0.000 2.277 72 D HA 0.278 4.918 4.640 0.000 0.000 0.209 72 D C 0.705 176.935 176.300 -0.117 0.000 0.970 72 D CA 0.398 54.312 54.000 -0.142 0.000 0.874 72 D CB 0.507 41.222 40.800 -0.141 0.000 0.982 72 D HN 0.633 nan 8.370 nan 0.000 0.504 73 A N 0.291 123.007 122.820 -0.174 0.000 2.577 73 A HA 0.520 4.841 4.320 0.000 0.000 0.297 73 A C -1.458 176.086 177.584 -0.067 0.000 1.060 73 A CA -0.599 51.390 52.037 -0.081 0.000 0.697 73 A CB 1.569 20.551 19.000 -0.030 0.000 1.281 73 A HN -0.105 nan 8.150 nan 0.000 0.402 74 V N 2.050 122.005 119.914 0.068 0.000 2.638 74 V HA 0.608 4.728 4.120 0.000 0.000 0.306 74 V C -0.596 175.612 176.094 0.189 0.000 1.052 74 V CA -0.835 61.600 62.300 0.225 0.000 0.885 74 V CB 2.073 34.065 31.823 0.282 0.000 0.999 74 V HN 0.834 nan 8.190 nan 0.000 0.424 75 N N 3.041 121.873 118.700 0.221 0.000 2.573 75 N HA 0.343 5.083 4.740 0.000 0.000 0.262 75 N C 0.578 176.117 175.510 0.049 0.000 1.029 75 N CA -0.443 52.668 53.050 0.103 0.000 0.882 75 N CB 1.814 40.325 38.487 0.040 0.000 1.204 75 N HN 0.639 nan 8.380 nan 0.000 0.519 76 K N 1.058 121.516 120.400 0.097 0.000 2.148 76 K HA -0.040 4.280 4.320 0.000 0.000 0.204 76 K C 0.992 177.534 176.600 -0.096 0.000 1.050 76 K CA 1.002 57.340 56.287 0.085 0.000 0.942 76 K CB 0.457 33.044 32.500 0.145 0.000 0.724 76 K HN 0.470 nan 8.250 nan 0.000 0.446 77 E N 0.293 120.451 120.200 -0.071 0.000 2.112 77 E HA -0.061 4.289 4.350 0.000 0.000 0.190 77 E C 1.790 178.310 176.600 -0.134 0.000 0.979 77 E CA 0.918 57.270 56.400 -0.080 0.000 0.814 77 E CB 0.053 29.730 29.700 -0.038 0.000 0.762 77 E HN 0.281 nan 8.360 nan 0.000 0.460 78 A N 0.712 123.441 122.820 -0.152 0.000 2.218 78 A HA 0.137 4.457 4.320 0.000 0.000 0.209 78 A C 1.036 178.456 177.584 -0.275 0.000 1.168 78 A CA -0.093 51.851 52.037 -0.155 0.000 0.804 78 A CB -0.315 18.633 19.000 -0.087 0.000 0.834 78 A HN 0.287 nan 8.150 nan 0.000 0.482 79 L N 0.158 121.034 121.223 -0.579 0.000 3.597 79 L HA -0.198 4.143 4.340 0.000 0.000 0.440 79 L C 0.254 176.809 176.870 -0.524 0.000 1.277 79 L CA 0.258 54.394 54.840 -1.174 0.000 0.852 79 L CB -2.788 38.857 42.059 -0.690 0.000 1.708 79 L HN 0.585 nan 8.230 nan 0.000 0.885 80 S N -0.994 114.598 115.700 -0.181 0.000 2.566 80 S HA 0.810 5.280 4.470 0.000 0.000 0.298 80 S C -1.020 173.848 174.600 0.448 0.000 1.083 80 S CA -0.740 57.566 58.200 0.176 0.000 0.978 80 S CB 3.058 66.315 63.200 0.095 0.000 1.073 80 S HN 0.271 nan 8.310 nan 0.000 0.491 81 Y N 0.748 121.207 120.300 0.264 0.000 2.401 81 Y HA 0.473 5.024 4.550 0.000 0.000 0.330 81 Y C -1.927 174.035 175.900 0.102 0.000 1.071 81 Y CA -0.687 57.532 58.100 0.198 0.000 1.049 81 Y CB 1.737 40.302 38.460 0.174 0.000 1.239 81 Y HN 0.812 nan 8.280 nan 0.000 0.437 82 D N 4.040 124.219 120.400 -0.369 0.000 2.505 82 D HA 0.579 5.220 4.640 0.000 0.000 0.249 82 D C -1.110 174.845 176.300 -0.576 0.000 1.082 82 D CA -0.177 53.604 54.000 -0.365 0.000 0.839 82 D CB 2.097 42.786 40.800 -0.185 0.000 1.317 82 D HN 0.539 nan 8.370 nan 0.000 0.497 83 S N 0.171 115.619 115.700 -0.421 0.000 2.570 83 S HA 0.700 5.170 4.470 0.000 0.000 0.270 83 S C -0.928 173.559 174.600 -0.189 0.000 1.149 83 S CA -0.722 57.300 58.200 -0.298 0.000 0.837 83 S CB 2.068 65.154 63.200 -0.190 0.000 1.124 83 S HN 0.188 nan 8.310 nan 0.000 0.465 84 T N 1.598 116.080 114.554 -0.121 0.000 2.848 84 T HA 0.541 4.891 4.350 0.000 0.000 0.285 84 T C -0.627 174.049 174.700 -0.039 0.000 0.995 84 T CA -0.584 61.468 62.100 -0.080 0.000 0.970 84 T CB 1.457 70.284 68.868 -0.068 0.000 0.976 84 T HN 0.670 nan 8.240 nan 0.000 0.441 85 V N 5.062 124.963 119.914 -0.021 0.000 2.432 85 V HA 0.284 4.405 4.120 0.000 0.000 0.271 85 V C 1.230 177.323 176.094 -0.002 0.000 1.046 85 V CA -0.133 62.164 62.300 -0.004 0.000 0.945 85 V CB 0.285 32.115 31.823 0.012 0.000 0.992 85 V HN 0.942 nan 8.190 nan 0.000 0.471 86 I N -0.324 120.241 120.570 -0.008 0.000 4.288 86 I HA 0.585 4.755 4.170 0.000 0.000 0.331 86 I C 0.223 176.334 176.117 -0.011 0.000 1.322 86 I CA 0.257 61.552 61.300 -0.009 0.000 1.149 86 I CB 0.943 38.934 38.000 -0.016 0.000 1.112 86 I HN 0.552 nan 8.210 nan 0.000 0.403 87 D N 0.135 120.526 120.400 -0.014 0.000 2.622 87 D HA 0.668 5.308 4.640 0.000 0.000 0.255 87 D C -0.524 175.764 176.300 -0.021 0.000 1.246 87 D CA 0.759 54.749 54.000 -0.017 0.000 0.795 87 D CB 2.310 43.100 40.800 -0.018 0.000 1.369 87 D HN 0.440 nan 8.370 nan 0.000 0.425 88 G N 0.887 109.673 108.800 -0.023 0.000 2.440 88 G HA2 0.072 4.032 3.960 0.000 0.000 0.684 88 G HA3 0.072 4.032 3.960 0.000 0.000 0.684 88 G C 0.166 175.048 174.900 -0.029 0.000 1.309 88 G CA 0.279 45.364 45.100 -0.025 0.000 0.931 88 G HN 0.569 nan 8.290 nan 0.000 0.612 89 D N -0.462 119.921 120.400 -0.028 0.000 2.348 89 D HA -0.056 4.584 4.640 0.000 0.000 0.216 89 D C 2.156 178.429 176.300 -0.045 0.000 0.970 89 D CA 0.872 54.851 54.000 -0.035 0.000 0.889 89 D CB 0.079 40.861 40.800 -0.029 0.000 0.912 89 D HN 0.640 nan 8.370 nan 0.000 0.524 90 I N 0.008 120.559 120.570 -0.030 0.000 2.423 90 I HA -0.209 3.961 4.170 0.000 0.000 0.254 90 I C 1.591 177.672 176.117 -0.061 0.000 1.151 90 I CA 0.974 62.261 61.300 -0.021 0.000 1.421 90 I CB 0.092 38.102 38.000 0.017 0.000 1.079 90 I HN 0.014 nan 8.210 nan 0.000 0.431 91 L N 0.857 122.032 121.223 -0.081 0.000 2.610 91 L HA 0.061 4.401 4.340 0.000 0.000 0.232 91 L C 1.148 177.855 176.870 -0.271 0.000 1.149 91 L CA -0.173 54.578 54.840 -0.149 0.000 0.872 91 L CB -0.612 41.387 42.059 -0.100 0.000 0.992 91 L HN 0.304 nan 8.230 nan 0.000 0.447 92 L N -0.965 120.142 121.223 -0.193 0.000 7.212 92 L HA -0.328 4.012 4.340 0.000 0.000 0.055 92 L C 1.551 178.364 176.870 -0.095 0.000 1.466 92 L CA 0.901 55.645 54.840 -0.160 0.000 1.613 92 L CB -1.599 40.314 42.059 -0.244 0.000 2.769 92 L HN 0.241 nan 8.230 nan 0.000 1.110 93 G N -1.273 107.563 108.800 0.061 0.000 2.777 93 G HA2 0.204 4.165 3.960 0.000 0.000 0.211 93 G HA3 0.204 4.165 3.960 0.000 0.000 0.211 93 G C 0.644 175.647 174.900 0.171 0.000 1.149 93 G CA 0.991 46.180 45.100 0.148 0.000 0.785 93 G HN 0.706 nan 8.290 nan 0.000 0.536 94 F N -1.852 118.102 119.950 0.007 0.000 2.975 94 F HA 0.504 5.031 4.527 0.000 0.000 0.366 94 F C 0.107 175.927 175.800 0.033 0.000 1.071 94 F CA -1.329 56.680 58.000 0.015 0.000 1.102 94 F CB 0.192 39.195 39.000 0.004 0.000 1.176 94 F HN -0.202 nan 8.300 nan 0.000 0.545 95 I N 2.750 123.064 120.570 -0.427 0.000 2.396 95 I HA 0.136 4.306 4.170 0.000 0.000 0.289 95 I C 0.877 176.976 176.117 -0.030 0.000 1.056 95 I CA 0.126 61.308 61.300 -0.197 0.000 1.365 95 I CB 1.305 39.155 38.000 -0.249 0.000 1.407 95 I HN 0.250 nan 8.210 nan 0.000 0.509 96 E N 3.512 123.751 120.200 0.065 0.000 2.046 96 E HA -0.074 4.276 4.350 0.000 0.000 0.190 96 E C 0.285 176.920 176.600 0.058 0.000 0.982 96 E CA 0.920 57.358 56.400 0.063 0.000 0.800 96 E CB 0.205 29.955 29.700 0.084 0.000 0.756 96 E HN 0.769 nan 8.360 nan 0.000 0.449 97 S N -0.584 115.184 115.700 0.113 0.000 2.552 97 S HA 0.453 4.923 4.470 0.000 0.000 0.272 97 S C -1.054 173.630 174.600 0.140 0.000 1.150 97 S CA -0.963 57.298 58.200 0.102 0.000 0.849 97 S CB 0.970 64.216 63.200 0.075 0.000 1.113 97 S HN 0.094 nan 8.310 nan 0.000 0.458 98 I N 1.781 122.390 120.570 0.065 0.000 2.371 98 I HA 0.372 4.542 4.170 0.000 0.000 0.282 98 I C 0.183 176.255 176.117 -0.075 0.000 1.031 98 I CA -0.271 61.011 61.300 -0.031 0.000 1.180 98 I CB 1.263 39.252 38.000 -0.018 0.000 1.336 98 I HN 0.760 nan 8.210 nan 0.000 0.467 99 E N 6.043 126.195 120.200 -0.081 0.000 2.194 99 E HA 0.289 4.640 4.350 0.000 0.000 0.284 99 E C -0.557 175.917 176.600 -0.210 0.000 1.035 99 E CA -0.306 56.038 56.400 -0.094 0.000 0.836 99 E CB 1.092 30.840 29.700 0.080 0.000 1.070 99 E HN 0.636 nan 8.360 nan 0.000 0.401 100 T N 1.817 116.193 114.554 -0.297 0.000 2.887 100 T HA 0.412 4.762 4.350 0.000 0.000 0.288 100 T C -0.704 173.721 174.700 -0.458 0.000 1.021 100 T CA -0.879 61.067 62.100 -0.256 0.000 1.000 100 T CB 1.384 70.186 68.868 -0.111 0.000 1.034 100 T HN 0.450 nan 8.240 nan 0.000 0.467 101 H N 2.583 121.647 119.070 -0.009 0.000 2.924 101 H HA 0.444 5.000 4.556 0.000 0.000 0.333 101 H C -1.045 174.314 175.328 0.051 0.000 0.979 101 H CA -0.589 55.467 56.048 0.013 0.000 1.326 101 H CB 1.850 31.610 29.762 -0.003 0.000 1.600 101 H HN 0.636 nan 8.280 nan 0.000 0.520 102 M N 3.602 123.322 119.600 0.199 0.000 2.393 102 M HA 0.482 4.962 4.480 0.000 0.000 0.316 102 M C -1.572 174.852 176.300 0.208 0.000 1.087 102 M CA -0.978 54.442 55.300 0.199 0.000 0.937 102 M CB 2.227 34.975 32.600 0.247 0.000 1.668 102 M HN 0.380 nan 8.290 nan 0.000 0.438 103 V N 5.220 125.228 119.914 0.156 0.000 2.760 103 V HA 0.619 4.739 4.120 0.000 0.000 0.309 103 V C -1.505 174.659 176.094 0.116 0.000 1.077 103 V CA -0.512 61.862 62.300 0.123 0.000 0.910 103 V CB 2.488 34.350 31.823 0.064 0.000 1.008 103 V HN 0.674 nan 8.190 nan 0.000 0.424 104 V N 7.095 127.075 119.914 0.111 0.000 2.350 104 V HA 0.540 4.660 4.120 0.000 0.000 0.276 104 V C 0.011 176.131 176.094 0.043 0.000 1.028 104 V CA -0.351 62.018 62.300 0.114 0.000 0.860 104 V CB 1.393 33.330 31.823 0.189 0.000 0.990 104 V HN 0.883 nan 8.190 nan 0.000 0.453 105 V N 4.831 124.769 119.914 0.040 0.000 2.513 105 V HA 0.786 4.906 4.120 0.000 0.000 0.299 105 V C -2.479 173.628 176.094 0.022 0.000 1.035 105 V CA -2.324 59.986 62.300 0.016 0.000 0.889 105 V CB 2.048 33.876 31.823 0.008 0.000 0.988 105 V HN 0.666 nan 8.190 nan 0.000 0.440 106 P HA 0.394 nan 4.420 nan 0.000 0.276 106 P C -0.375 176.933 177.300 0.013 0.000 1.244 106 P CA 0.076 63.185 63.100 0.016 0.000 0.801 106 P CB 1.042 32.746 31.700 0.007 0.000 1.006 107 T N 0.483 115.047 114.554 0.016 0.000 2.908 107 T HA 0.410 4.761 4.350 0.000 0.000 0.290 107 T C 1.450 176.156 174.700 0.009 0.000 1.034 107 T CA -0.062 62.045 62.100 0.012 0.000 1.010 107 T CB 1.581 70.458 68.868 0.015 0.000 1.068 107 T HN 0.339 nan 8.240 nan 0.000 0.481 108 A N 1.655 124.479 122.820 0.006 0.000 1.997 108 A HA -0.171 4.150 4.320 0.000 0.000 0.221 108 A C 1.746 179.334 177.584 0.006 0.000 1.172 108 A CA 2.304 54.344 52.037 0.005 0.000 0.645 108 A CB -0.675 18.326 19.000 0.003 0.000 0.813 108 A HN 0.907 nan 8.150 nan 0.000 0.454 109 D N -2.367 118.038 120.400 0.008 0.000 2.363 109 D HA 0.278 4.919 4.640 0.000 0.000 0.226 109 D C 1.176 177.482 176.300 0.011 0.000 1.020 109 D CA 0.980 54.985 54.000 0.009 0.000 0.892 109 D CB -0.656 40.150 40.800 0.010 0.000 0.900 109 D HN 0.879 nan 8.370 nan 0.000 0.531 110 G N -1.149 107.659 108.800 0.012 0.000 2.176 110 G HA2 -0.165 3.796 3.960 0.000 0.000 0.253 110 G HA3 -0.165 3.796 3.960 0.000 0.000 0.253 110 G C 0.647 175.560 174.900 0.021 0.000 0.979 110 G CA 0.143 45.252 45.100 0.014 0.000 0.641 110 G HN 0.809 nan 8.290 nan 0.000 0.530 111 G N -0.438 108.377 108.800 0.025 0.000 2.630 111 G HA2 0.868 4.828 3.960 0.000 0.000 0.223 111 G HA3 0.868 4.828 3.960 0.000 0.000 0.223 111 G C 0.234 175.161 174.900 0.045 0.000 1.434 111 G CA 0.779 45.902 45.100 0.038 0.000 1.057 111 G HN 1.811 nan 8.290 nan 0.000 0.570 112 S N -1.977 113.760 115.700 0.061 0.000 2.596 112 S HA 0.659 5.129 4.470 0.000 0.000 0.270 112 S C -1.259 173.379 174.600 0.064 0.000 1.155 112 S CA -0.787 57.454 58.200 0.068 0.000 0.827 112 S CB 1.601 64.861 63.200 0.099 0.000 1.130 112 S HN 0.541 nan 8.310 nan 0.000 0.467 113 I N 1.404 122.003 120.570 0.048 0.000 2.436 113 I HA 0.392 4.562 4.170 0.000 0.000 0.289 113 I C -0.588 175.552 176.117 0.038 0.000 1.010 113 I CA -0.466 60.846 61.300 0.021 0.000 1.098 113 I CB 2.377 40.376 38.000 -0.001 0.000 1.266 113 I HN 0.650 nan 8.210 nan 0.000 0.434 114 T N 6.210 120.773 114.554 0.015 0.000 2.753 114 T HA 0.321 4.671 4.350 0.000 0.000 0.297 114 T C -0.228 174.471 174.700 -0.003 0.000 0.981 114 T CA -0.622 61.511 62.100 0.055 0.000 0.956 114 T CB 0.348 69.293 68.868 0.128 0.000 0.936 114 T HN 0.382 nan 8.240 nan 0.000 0.463 115 K N 3.047 123.465 120.400 0.029 0.000 2.293 115 K HA 0.500 4.820 4.320 0.000 0.000 0.267 115 K C -0.384 176.237 176.600 0.035 0.000 1.010 115 K CA -0.630 55.663 56.287 0.009 0.000 0.875 115 K CB 1.372 33.876 32.500 0.007 0.000 1.106 115 K HN 0.410 nan 8.250 nan 0.000 0.450 116 T N 1.629 116.193 114.554 0.016 0.000 2.807 116 T HA 0.300 4.650 4.350 0.000 0.000 0.279 116 T C -0.402 174.304 174.700 0.010 0.000 0.993 116 T CA -0.586 61.538 62.100 0.040 0.000 0.970 116 T CB 1.611 70.509 68.868 0.049 0.000 0.950 116 T HN 0.333 nan 8.240 nan 0.000 0.441 117 T N 2.655 117.232 114.554 0.038 0.000 2.779 117 T HA 0.691 5.041 4.350 0.000 0.000 0.280 117 T C -0.348 174.354 174.700 0.004 0.000 0.987 117 T CA -0.586 61.525 62.100 0.017 0.000 0.966 117 T CB 1.234 70.126 68.868 0.040 0.000 0.933 117 T HN 0.756 nan 8.240 nan 0.000 0.442 118 A N 3.856 126.632 122.820 -0.073 0.000 2.318 118 A HA 0.836 5.156 4.320 0.000 0.000 0.324 118 A C -0.540 176.796 177.584 -0.413 0.000 1.170 118 A CA -0.725 51.152 52.037 -0.267 0.000 0.810 118 A CB 0.434 19.229 19.000 -0.341 0.000 1.198 118 A HN 0.869 nan 8.150 nan 0.000 0.484 119 I N 2.201 122.496 120.570 -0.457 0.000 2.418 119 I HA 0.323 4.494 4.170 0.000 0.000 0.287 119 I C -1.317 174.441 176.117 -0.598 0.000 1.008 119 I CA -0.221 60.824 61.300 -0.424 0.000 1.104 119 I CB 1.477 39.338 38.000 -0.231 0.000 1.264 119 I HN 0.559 nan 8.210 nan 0.000 0.438 120 F N 4.449 124.286 119.950 -0.188 0.000 2.371 120 F HA 0.336 4.863 4.527 0.000 0.000 0.363 120 F C 0.635 176.301 175.800 -0.222 0.000 1.122 120 F CA -0.548 57.365 58.000 -0.146 0.000 1.129 120 F CB 0.352 39.326 39.000 -0.043 0.000 1.173 120 F HN 0.374 nan 8.300 nan 0.000 0.489 121 H N 2.192 121.361 119.070 0.164 0.000 2.705 121 H HA 0.295 4.851 4.556 0.000 0.000 0.291 121 H C 0.263 175.668 175.328 0.128 0.000 1.085 121 H CA -0.228 55.892 56.048 0.120 0.000 1.357 121 H CB 1.171 30.973 29.762 0.067 0.000 1.419 121 H HN 0.629 nan 8.280 nan 0.000 0.462 122 T N 0.507 115.203 114.554 0.236 0.000 2.924 122 T HA 0.383 4.734 4.350 0.000 0.000 0.291 122 T C 0.007 174.819 174.700 0.186 0.000 1.045 122 T CA -1.267 60.970 62.100 0.230 0.000 1.015 122 T CB 2.086 71.127 68.868 0.289 0.000 1.103 122 T HN 0.335 nan 8.240 nan 0.000 0.496 123 K N 1.872 122.381 120.400 0.183 0.000 2.383 123 K HA 0.467 4.788 4.320 0.000 0.000 0.286 123 K C 1.238 177.895 176.600 0.095 0.000 1.051 123 K CA 0.475 56.836 56.287 0.124 0.000 0.974 123 K CB 0.339 32.907 32.500 0.114 0.000 0.968 123 K HN 1.094 nan 8.250 nan 0.000 0.475 124 G N 3.602 112.444 108.800 0.070 0.000 2.547 124 G HA2 -0.293 3.667 3.960 0.000 0.000 0.271 124 G HA3 -0.293 3.667 3.960 0.000 0.000 0.271 124 G C -0.088 174.839 174.900 0.046 0.000 1.209 124 G CA 0.035 45.162 45.100 0.045 0.000 0.959 124 G HN 0.691 nan 8.290 nan 0.000 0.563 125 D N 1.902 122.314 120.400 0.020 0.000 2.336 125 D HA 0.484 5.125 4.640 0.000 0.000 0.228 125 D C 1.274 177.573 176.300 -0.002 0.000 1.120 125 D CA 0.828 54.836 54.000 0.014 0.000 0.839 125 D CB -0.138 40.661 40.800 -0.000 0.000 0.932 125 D HN 0.877 nan 8.370 nan 0.000 0.509 126 A N 0.517 123.334 122.820 -0.004 0.000 2.520 126 A HA 0.276 4.596 4.320 0.000 0.000 0.245 126 A C 0.352 177.947 177.584 0.018 0.000 1.072 126 A CA -0.044 51.947 52.037 -0.076 0.000 0.761 126 A CB 0.466 19.383 19.000 -0.140 0.000 1.004 126 A HN 0.025 nan 8.150 nan 0.000 0.499 127 V N 4.020 123.910 119.914 -0.041 0.000 2.483 127 V HA 0.247 4.367 4.120 0.000 0.000 0.295 127 V C 0.198 176.333 176.094 0.068 0.000 1.035 127 V CA -0.610 61.699 62.300 0.016 0.000 0.896 127 V CB 1.681 33.490 31.823 -0.023 0.000 0.986 127 V HN 0.626 nan 8.190 nan 0.000 0.447 128 V N 7.478 127.412 119.914 0.034 0.000 2.470 128 V HA 0.199 4.319 4.120 0.000 0.000 0.276 128 V C -2.025 173.997 176.094 -0.120 0.000 1.040 128 V CA -1.319 60.947 62.300 -0.056 0.000 1.008 128 V CB 0.762 32.285 31.823 -0.500 0.000 0.990 128 V HN 0.775 nan 8.190 nan 0.000 0.477 129 P HA 0.126 nan 4.420 nan 0.000 0.272 129 P C 0.745 177.988 177.300 -0.096 0.000 1.223 129 P CA -0.236 62.828 63.100 -0.061 0.000 0.784 129 P CB 0.875 32.559 31.700 -0.027 0.000 0.923 130 E N 2.174 122.329 120.200 -0.075 0.000 2.118 130 E HA -0.257 4.093 4.350 0.000 0.000 0.195 130 E C 1.645 178.210 176.600 -0.057 0.000 0.992 130 E CA 1.926 58.279 56.400 -0.077 0.000 0.804 130 E CB -0.401 29.274 29.700 -0.043 0.000 0.741 130 E HN 0.651 nan 8.360 nan 0.000 0.458 131 E N -0.411 119.770 120.200 -0.031 0.000 2.110 131 E HA -0.221 4.129 4.350 0.000 0.000 0.193 131 E C 1.570 178.183 176.600 0.022 0.000 0.988 131 E CA 1.624 58.024 56.400 0.000 0.000 0.804 131 E CB -0.380 29.319 29.700 -0.002 0.000 0.745 131 E HN 0.241 nan 8.360 nan 0.000 0.458 132 N N 0.601 119.290 118.700 -0.019 0.000 2.270 132 N HA -0.007 4.733 4.740 0.000 0.000 0.181 132 N C 1.748 177.282 175.510 0.041 0.000 1.016 132 N CA 1.283 54.333 53.050 0.001 0.000 0.870 132 N CB -0.057 38.392 38.487 -0.063 0.000 0.979 132 N HN 0.228 nan 8.380 nan 0.000 0.431 133 I N 0.845 121.377 120.570 -0.064 0.000 2.286 133 I HA -0.204 3.966 4.170 0.000 0.000 0.245 133 I C 1.907 177.995 176.117 -0.047 0.000 1.104 133 I CA 1.082 62.319 61.300 -0.105 0.000 1.397 133 I CB -0.110 37.699 38.000 -0.318 0.000 1.072 133 I HN 0.069 nan 8.210 nan 0.000 0.417 134 K N 0.300 120.686 120.400 -0.024 0.000 2.097 134 K HA -0.211 4.109 4.320 0.000 0.000 0.206 134 K C 2.097 178.743 176.600 0.076 0.000 1.049 134 K CA 1.608 57.911 56.287 0.026 0.000 0.933 134 K CB -0.306 32.214 32.500 0.035 0.000 0.717 134 K HN 0.157 nan 8.250 nan 0.000 0.442 135 F N 1.657 121.600 119.950 -0.011 0.000 2.095 135 F HA -0.244 4.283 4.527 0.000 0.000 0.298 135 F C 2.204 178.019 175.800 0.026 0.000 1.104 135 F CA 1.563 59.568 58.000 0.007 0.000 1.232 135 F CB -0.425 38.576 39.000 0.001 0.000 0.987 135 F HN -0.013 nan 8.300 nan 0.000 0.475 136 A N 0.085 122.992 122.820 0.145 0.000 1.908 136 A HA -0.231 4.089 4.320 0.000 0.000 0.218 136 A C 1.979 179.558 177.584 -0.008 0.000 1.181 136 A CA 2.125 54.206 52.037 0.074 0.000 0.627 136 A CB -1.130 17.975 19.000 0.176 0.000 0.818 136 A HN 0.473 nan 8.150 nan 0.000 0.445 137 D N -0.018 120.398 120.400 0.027 0.000 2.117 137 D HA -0.065 4.576 4.640 0.000 0.000 0.197 137 D C 2.247 178.526 176.300 -0.036 0.000 0.987 137 D CA 1.586 55.606 54.000 0.034 0.000 0.829 137 D CB -0.475 40.379 40.800 0.090 0.000 0.961 137 D HN 0.432 nan 8.370 nan 0.000 0.460 138 A N 0.513 123.276 122.820 -0.096 0.000 1.902 138 A HA -0.238 4.082 4.320 0.000 0.000 0.217 138 A C 2.165 179.649 177.584 -0.166 0.000 1.181 138 A CA 1.929 53.889 52.037 -0.128 0.000 0.623 138 A CB -0.696 18.207 19.000 -0.162 0.000 0.818 138 A HN 0.253 nan 8.150 nan 0.000 0.443 139 Q N -0.533 119.099 119.800 -0.279 0.000 2.123 139 Q HA -0.126 4.215 4.340 0.000 0.000 0.199 139 Q C 1.742 177.691 176.000 -0.084 0.000 0.966 139 Q CA 1.429 57.086 55.803 -0.244 0.000 0.845 139 Q CB -0.081 28.416 28.738 -0.403 0.000 0.907 139 Q HN 0.631 nan 8.270 nan 0.000 0.439 140 N N -0.556 118.118 118.700 -0.043 0.000 2.188 140 N HA -0.093 4.647 4.740 0.000 0.000 0.184 140 N C 1.568 177.113 175.510 0.057 0.000 1.018 140 N CA 1.717 54.784 53.050 0.029 0.000 0.858 140 N CB -0.240 38.276 38.487 0.048 0.000 0.989 140 N HN 0.248 nan 8.380 nan 0.000 0.426 141 T N 1.097 115.659 114.554 0.013 0.000 2.777 141 T HA -0.014 4.336 4.350 0.000 0.000 0.266 141 T C 2.031 176.775 174.700 0.074 0.000 1.040 141 T CA 1.209 63.323 62.100 0.023 0.000 1.141 141 T CB -0.294 68.555 68.868 -0.032 0.000 0.868 141 T HN 0.294 nan 8.240 nan 0.000 0.444 142 A N 1.418 124.250 122.820 0.020 0.000 1.892 142 A HA -0.078 4.243 4.320 0.000 0.000 0.218 142 A C 2.248 179.850 177.584 0.029 0.000 1.188 142 A CA 1.488 53.533 52.037 0.013 0.000 0.631 142 A CB -0.866 18.117 19.000 -0.029 0.000 0.822 142 A HN 0.397 nan 8.150 nan 0.000 0.447 143 L N -1.757 119.481 121.223 0.026 0.000 2.072 143 L HA -0.005 4.335 4.340 0.000 0.000 0.205 143 L C 2.197 179.084 176.870 0.028 0.000 1.079 143 L CA 2.031 56.868 54.840 -0.004 0.000 0.752 143 L CB -0.812 41.237 42.059 -0.017 0.000 0.906 143 L HN 0.445 nan 8.230 nan 0.000 0.436 144 F N 0.430 120.353 119.950 -0.046 0.000 2.091 144 F HA -0.298 4.229 4.527 0.000 0.000 0.299 144 F C 2.241 178.026 175.800 -0.025 0.000 1.103 144 F CA 1.888 59.868 58.000 -0.034 0.000 1.228 144 F CB -0.123 38.866 39.000 -0.017 0.000 0.984 144 F HN -0.007 nan 8.300 nan 0.000 0.477 145 K N 0.462 121.022 120.400 0.267 0.000 2.217 145 K HA 0.030 4.350 4.320 0.000 0.000 0.202 145 K C 2.232 178.852 176.600 0.033 0.000 1.051 145 K CA 0.982 57.373 56.287 0.172 0.000 0.952 145 K CB -0.914 31.684 32.500 0.164 0.000 0.736 145 K HN 0.387 nan 8.250 nan 0.000 0.453 146 A N 1.321 124.142 122.820 0.001 0.000 1.933 146 A HA -0.108 4.213 4.320 0.000 0.000 0.218 146 A C 2.243 179.798 177.584 -0.047 0.000 1.175 146 A CA 1.143 53.164 52.037 -0.026 0.000 0.628 146 A CB -0.489 18.480 19.000 -0.051 0.000 0.814 146 A HN 0.180 nan 8.150 nan 0.000 0.444 147 I N -0.827 119.674 120.570 -0.114 0.000 2.252 147 I HA -0.221 3.949 4.170 0.000 0.000 0.245 147 I C 2.529 178.579 176.117 -0.112 0.000 1.102 147 I CA 1.507 62.721 61.300 -0.145 0.000 1.385 147 I CB -0.304 37.541 38.000 -0.259 0.000 1.064 147 I HN 0.476 nan 8.210 nan 0.000 0.414 148 E N 1.225 121.305 120.200 -0.201 0.000 2.097 148 E HA -0.301 4.049 4.350 0.000 0.000 0.196 148 E C 2.272 178.852 176.600 -0.034 0.000 1.000 148 E CA 1.558 57.878 56.400 -0.133 0.000 0.804 148 E CB -0.034 29.621 29.700 -0.076 0.000 0.740 148 E HN 0.513 nan 8.360 nan 0.000 0.454 149 A N 0.312 123.129 122.820 -0.005 0.000 1.902 149 A HA -0.224 4.096 4.320 0.000 0.000 0.217 149 A C 2.040 179.636 177.584 0.019 0.000 1.181 149 A CA 1.626 53.669 52.037 0.010 0.000 0.623 149 A CB -0.963 18.049 19.000 0.019 0.000 0.818 149 A HN 0.596 nan 8.150 nan 0.000 0.443 150 Y N 0.474 120.729 120.300 -0.076 0.000 2.181 150 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 150 Y C 1.915 177.774 175.900 -0.069 0.000 1.146 150 Y CA 1.791 59.848 58.100 -0.072 0.000 1.164 150 Y CB -0.222 38.186 38.460 -0.087 0.000 0.982 150 Y HN 0.212 nan 8.280 nan 0.000 0.515 151 L N -0.268 120.951 121.223 -0.008 0.000 2.046 151 L HA -0.221 4.119 4.340 0.000 0.000 0.208 151 L C 2.358 179.153 176.870 -0.124 0.000 1.077 151 L CA 1.414 56.205 54.840 -0.081 0.000 0.747 151 L CB -0.538 41.507 42.059 -0.023 0.000 0.896 151 L HN 0.283 nan 8.230 nan 0.000 0.432 152 I N -0.117 120.399 120.570 -0.090 0.000 2.361 152 I HA -0.240 3.931 4.170 0.000 0.000 0.251 152 I C 2.549 178.602 176.117 -0.106 0.000 1.133 152 I CA 1.131 62.387 61.300 -0.075 0.000 1.413 152 I CB -0.281 37.693 38.000 -0.043 0.000 1.073 152 I HN 0.192 nan 8.210 nan 0.000 0.424 153 A N -0.319 122.407 122.820 -0.158 0.000 2.081 153 A HA 0.110 4.430 4.320 0.000 0.000 0.214 153 A C 0.992 178.435 177.584 -0.235 0.000 1.158 153 A CA 0.472 52.406 52.037 -0.172 0.000 0.724 153 A CB -0.081 18.823 19.000 -0.160 0.000 0.826 153 A HN 0.328 nan 8.150 nan 0.000 0.463 154 N N 0.000 118.493 118.700 -0.344 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 52.843 53.050 -0.346 0.000 0.885 154 N CB 0.000 38.105 38.487 -0.637 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667