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 3bp9_1_H DATA FIRST_RESID 1 DATA SEQUENCE PLRLXXXGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.765 177.300 -0.892 0.000 1.155 1 P CA 0.000 62.361 63.100 -1.232 0.000 0.800 1 P CB 0.000 30.477 31.700 -2.039 0.000 0.726 2 L N 1.790 122.765 121.223 -0.414 0.000 2.346 2 L HA 0.854 5.194 4.340 -0.001 0.000 0.276 2 L C 0.180 177.081 176.870 0.052 0.000 1.006 2 L CA -0.710 54.033 54.840 -0.161 0.000 0.817 2 L CB 2.017 43.974 42.059 -0.170 0.000 1.272 2 L HN 0.518 nan 8.230 nan 0.000 0.421 3 R N 1.941 122.550 120.500 0.182 0.000 2.698 3 R HA 0.903 5.242 4.340 -0.001 0.000 0.275 3 R C -1.108 175.253 176.300 0.101 0.000 1.001 3 R CA -0.722 55.473 56.100 0.159 0.000 0.896 3 R CB 1.045 31.468 30.300 0.204 0.000 1.218 3 R HN 0.401 nan 8.270 nan 0.000 0.462 9 Q N 0.586 120.420 119.800 0.058 0.000 2.297 9 Q HA 0.876 5.215 4.340 -0.001 0.000 0.269 9 Q C -0.222 175.845 176.000 0.113 0.000 1.051 9 Q CA -1.095 54.756 55.803 0.080 0.000 0.869 9 Q CB 1.756 30.541 28.738 0.078 0.000 1.346 9 Q HN 0.932 nan 8.270 nan 0.000 0.457 10 L N 1.596 122.910 121.223 0.152 0.000 2.513 10 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 10 L C 0.293 177.307 176.870 0.239 0.000 1.187 10 L CA 0.915 55.864 54.840 0.183 0.000 0.895 10 L CB 0.910 43.108 42.059 0.232 0.000 1.147 10 L HN 0.827 nan 8.230 nan 0.000 0.483 11 Q N 3.803 123.697 119.800 0.158 0.000 2.340 11 Q HA 0.255 4.594 4.340 -0.001 0.000 0.268 11 Q C -1.824 174.279 176.000 0.172 0.000 1.031 11 Q CA -0.798 55.116 55.803 0.184 0.000 0.804 11 Q CB 1.545 30.369 28.738 0.144 0.000 1.286 11 Q HN 0.614 nan 8.270 nan 0.000 0.448 12 Y N 4.439 124.776 120.300 0.062 0.000 2.323 12 Y HA 0.572 5.121 4.550 -0.001 0.000 0.331 12 Y C -1.499 174.530 175.900 0.214 0.000 1.092 12 Y CA -0.381 57.710 58.100 -0.015 0.000 1.150 12 Y CB 0.857 39.255 38.460 -0.103 0.000 1.200 12 Y HN 0.724 nan 8.280 nan 0.000 0.472 13 W N 8.310 128.988 121.300 -1.036 0.000 3.372 13 W HA 0.673 5.332 4.660 -0.001 0.000 0.315 13 W C -3.317 172.575 176.519 -1.045 0.000 1.223 13 W CA -2.410 54.455 57.345 -0.799 0.000 1.202 13 W CB 0.696 29.957 29.460 -0.330 0.000 1.367 13 W HN 0.417 nan 8.180 nan 0.000 0.531 14 P HA 0.184 nan 4.420 nan 0.000 0.274 14 P C -0.460 176.570 177.300 -0.450 0.000 1.246 14 P CA 0.116 62.925 63.100 -0.484 0.000 0.795 14 P CB 0.863 32.560 31.700 -0.005 0.000 1.006 15 F N 0.033 119.814 119.950 -0.280 0.000 2.595 15 F HA -0.002 4.525 4.527 -0.001 0.000 0.359 15 F C 1.907 177.668 175.800 -0.066 0.000 1.147 15 F CA 0.392 58.291 58.000 -0.169 0.000 1.341 15 F CB 0.261 39.181 39.000 -0.133 0.000 1.104 15 F HN 0.223 nan 8.300 nan 0.000 0.603 16 S N 1.464 117.294 115.700 0.217 0.000 2.564 16 S HA 0.044 4.514 4.470 -0.001 0.000 0.278 16 S C 1.202 175.785 174.600 -0.028 0.000 1.333 16 S CA -0.262 57.996 58.200 0.098 0.000 1.048 16 S CB 0.982 64.232 63.200 0.082 0.000 0.900 16 S HN 0.772 nan 8.310 nan 0.000 0.505 17 S N 3.764 119.451 115.700 -0.021 0.000 2.406 17 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 17 S C 1.882 176.432 174.600 -0.084 0.000 1.020 17 S CA 1.144 59.294 58.200 -0.084 0.000 0.965 17 S CB -0.815 62.443 63.200 0.097 0.000 0.798 17 S HN 0.698 nan 8.310 nan 0.000 0.488 18 S N 2.368 118.052 115.700 -0.028 0.000 2.365 18 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 18 S C 1.572 176.010 174.600 -0.270 0.000 1.039 18 S CA 1.702 59.863 58.200 -0.066 0.000 1.033 18 S CB -0.772 62.391 63.200 -0.062 0.000 0.887 18 S HN 0.581 nan 8.310 nan 0.000 0.447 19 D N 1.245 121.385 120.400 -0.432 0.000 2.097 19 D HA -0.025 4.615 4.640 -0.001 0.000 0.195 19 D C 1.898 177.417 176.300 -1.301 0.000 0.989 19 D CA 0.847 54.276 54.000 -0.952 0.000 0.827 19 D CB -0.358 39.895 40.800 -0.913 0.000 0.966 19 D HN 0.301 nan 8.370 nan 0.000 0.456 20 L N -0.702 120.013 121.223 -0.846 0.000 2.156 20 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 20 L C 2.213 178.819 176.870 -0.440 0.000 1.095 20 L CA 0.812 55.291 54.840 -0.603 0.000 0.770 20 L CB -0.358 41.322 42.059 -0.631 0.000 0.914 20 L HN 0.125 nan 8.230 nan 0.000 0.439 21 Y N -0.670 119.518 120.300 -0.187 0.000 2.337 21 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 21 Y C 2.465 178.312 175.900 -0.088 0.000 1.123 21 Y CA 0.325 58.366 58.100 -0.098 0.000 1.201 21 Y CB -0.161 38.251 38.460 -0.080 0.000 1.011 21 Y HN 0.190 nan 8.280 nan 0.000 0.545 22 N N -0.483 118.182 118.700 -0.058 0.000 2.149 22 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 22 N C 1.402 176.948 175.510 0.060 0.000 1.019 22 N CA 1.283 54.303 53.050 -0.051 0.000 0.857 22 N CB -0.499 37.886 38.487 -0.171 0.000 0.997 22 N HN 0.376 nan 8.380 nan 0.000 0.426 23 W N 1.840 123.123 121.300 -0.028 0.000 2.381 23 W HA 0.009 4.668 4.660 -0.001 0.000 0.301 23 W C 2.306 178.809 176.519 -0.026 0.000 1.205 23 W CA 0.464 57.779 57.345 -0.050 0.000 1.285 23 W CB -0.998 28.387 29.460 -0.124 0.000 1.133 23 W HN 0.174 nan 8.180 nan 0.000 0.521 24 K N 0.554 121.078 120.400 0.208 0.000 1.991 24 K HA -0.200 4.120 4.320 -0.001 0.000 0.212 24 K C 1.646 178.318 176.600 0.120 0.000 1.049 24 K CA 1.885 58.258 56.287 0.145 0.000 0.932 24 K CB -0.460 32.134 32.500 0.157 0.000 0.717 24 K HN -0.084 nan 8.250 nan 0.000 0.441 25 N N 1.184 119.952 118.700 0.115 0.000 2.348 25 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 25 N C 0.554 176.106 175.510 0.071 0.000 1.019 25 N CA 0.904 54.002 53.050 0.079 0.000 0.880 25 N CB -0.226 38.298 38.487 0.062 0.000 0.965 25 N HN 0.341 nan 8.380 nan 0.000 0.437 26 N N 0.559 119.314 118.700 0.091 0.000 2.238 26 N HA 0.110 4.850 4.740 -0.001 0.000 0.222 26 N C -0.627 174.927 175.510 0.073 0.000 1.133 26 N CA 0.028 53.126 53.050 0.081 0.000 0.854 26 N CB 0.540 39.087 38.487 0.099 0.000 1.041 26 N HN 0.201 nan 8.380 nan 0.000 0.510 27 N N 0.782 119.525 118.700 0.071 0.000 2.416 27 N HA 0.422 5.162 4.740 -0.001 0.000 0.276 27 N C -2.794 172.745 175.510 0.048 0.000 1.261 27 N CA -0.842 52.242 53.050 0.056 0.000 0.790 27 N CB 2.497 41.020 38.487 0.060 0.000 1.554 27 N HN -0.125 nan 8.380 nan 0.000 0.481 28 P HA 0.169 nan 4.420 nan 0.000 0.278 28 P C -0.058 177.270 177.300 0.047 0.000 1.266 28 P CA -0.396 62.722 63.100 0.031 0.000 0.807 28 P CB 0.340 32.046 31.700 0.010 0.000 1.094 29 S N 0.009 115.738 115.700 0.049 0.000 2.563 29 S HA -0.065 4.404 4.470 -0.001 0.000 0.269 29 S C 0.910 175.571 174.600 0.101 0.000 1.364 29 S CA -0.201 58.046 58.200 0.078 0.000 1.010 29 S CB -0.348 62.890 63.200 0.063 0.000 0.877 29 S HN 0.418 nan 8.310 nan 0.000 0.549 30 F N 1.850 121.795 119.950 -0.008 0.000 2.259 30 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 30 F C 2.416 178.208 175.800 -0.013 0.000 1.088 30 F CA 1.647 59.638 58.000 -0.015 0.000 1.358 30 F CB -0.650 38.339 39.000 -0.018 0.000 1.040 30 F HN 0.631 nan 8.300 nan 0.000 0.505 31 S N -0.204 115.523 115.700 0.045 0.000 2.383 31 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 31 S C 1.895 176.434 174.600 -0.103 0.000 1.026 31 S CA 1.210 59.381 58.200 -0.048 0.000 0.981 31 S CB -0.356 62.866 63.200 0.035 0.000 0.818 31 S HN 0.514 nan 8.310 nan 0.000 0.472 32 E N 0.150 120.313 120.200 -0.063 0.000 2.418 32 E HA -0.087 4.263 4.350 -0.001 0.000 0.197 32 E C -0.441 176.103 176.600 -0.093 0.000 1.026 32 E CA 0.489 56.853 56.400 -0.061 0.000 0.862 32 E CB 0.387 30.071 29.700 -0.026 0.000 0.799 32 E HN 0.148 nan 8.360 nan 0.000 0.518 33 D N -1.345 118.965 120.400 -0.150 0.000 3.198 33 D HA 0.006 4.645 4.640 -0.001 0.000 0.237 33 D C -2.283 173.878 176.300 -0.233 0.000 1.468 33 D CA -0.645 53.264 54.000 -0.151 0.000 0.948 33 D CB 0.615 41.369 40.800 -0.077 0.000 1.479 33 D HN -0.050 nan 8.370 nan 0.000 0.611 34 P HA 0.026 nan 4.420 nan 0.000 0.223 34 P C 1.469 178.624 177.300 -0.242 0.000 1.151 34 P CA 0.620 63.288 63.100 -0.719 0.000 0.787 34 P CB 0.263 31.301 31.700 -1.104 0.000 0.788 35 G N 0.507 109.213 108.800 -0.156 0.000 2.432 35 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 35 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 35 G C 1.732 176.613 174.900 -0.031 0.000 1.135 35 G CA 0.624 45.684 45.100 -0.068 0.000 0.767 35 G HN 0.274 nan 8.290 nan 0.000 0.550 36 K N -0.466 119.915 120.400 -0.032 0.000 2.044 36 K HA 0.283 4.602 4.320 -0.001 0.000 0.204 36 K C 2.438 179.039 176.600 0.001 0.000 1.045 36 K CA 0.210 56.488 56.287 -0.014 0.000 0.951 36 K CB -0.269 32.223 32.500 -0.013 0.000 0.738 36 K HN 0.151 nan 8.250 nan 0.000 0.443 37 L N 1.040 122.289 121.223 0.044 0.000 2.127 37 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 37 L C 2.041 178.941 176.870 0.050 0.000 1.089 37 L CA 1.298 56.178 54.840 0.066 0.000 0.757 37 L CB -0.565 41.603 42.059 0.182 0.000 0.899 37 L HN 0.358 nan 8.230 nan 0.000 0.434 38 T N -0.483 114.135 114.554 0.108 0.000 2.821 38 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 38 T C 1.965 176.661 174.700 -0.005 0.000 1.046 38 T CA 1.111 63.254 62.100 0.071 0.000 1.139 38 T CB -0.112 68.826 68.868 0.117 0.000 0.871 38 T HN 0.448 nan 8.240 nan 0.000 0.454 39 A N 1.113 123.922 122.820 -0.018 0.000 1.898 39 A HA 0.105 4.425 4.320 -0.001 0.000 0.216 39 A C 2.256 179.792 177.584 -0.080 0.000 1.181 39 A CA 0.971 52.986 52.037 -0.038 0.000 0.620 39 A CB -0.827 18.156 19.000 -0.029 0.000 0.819 39 A HN 0.453 nan 8.150 nan 0.000 0.442 40 L N -0.262 120.893 121.223 -0.114 0.000 1.970 40 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 40 L C 2.421 179.116 176.870 -0.292 0.000 1.071 40 L CA 1.876 56.578 54.840 -0.230 0.000 0.751 40 L CB -0.282 41.611 42.059 -0.276 0.000 0.889 40 L HN 0.428 nan 8.230 nan 0.000 0.432 41 I N -0.316 120.114 120.570 -0.234 0.000 2.264 41 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 41 I C 2.545 178.575 176.117 -0.146 0.000 1.111 41 I CA 1.638 62.802 61.300 -0.225 0.000 1.382 41 I CB -0.395 37.514 38.000 -0.151 0.000 1.060 41 I HN 0.465 nan 8.210 nan 0.000 0.418 42 E N 0.396 120.539 120.200 -0.095 0.000 2.106 42 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 42 E C 2.281 178.855 176.600 -0.044 0.000 0.984 42 E CA 1.431 57.801 56.400 -0.050 0.000 0.806 42 E CB 0.064 29.746 29.700 -0.030 0.000 0.750 42 E HN 0.304 nan 8.360 nan 0.000 0.458 43 S N -0.452 115.206 115.700 -0.070 0.000 2.355 43 S HA -0.113 4.357 4.470 -0.001 0.000 0.222 43 S C 1.968 176.557 174.600 -0.018 0.000 1.031 43 S CA 1.099 59.276 58.200 -0.039 0.000 0.993 43 S CB -0.116 63.054 63.200 -0.051 0.000 0.859 43 S HN 0.224 nan 8.310 nan 0.000 0.453 44 V N 2.371 122.212 119.914 -0.122 0.000 2.568 44 V HA -0.146 3.973 4.120 -0.001 0.000 0.253 44 V C 2.167 178.287 176.094 0.043 0.000 1.072 44 V CA 1.375 63.617 62.300 -0.098 0.000 1.084 44 V CB -0.699 30.849 31.823 -0.458 0.000 0.676 44 V HN 0.463 nan 8.190 nan 0.000 0.469 45 L N -0.546 120.684 121.223 0.013 0.000 2.131 45 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 45 L C 2.477 179.393 176.870 0.077 0.000 1.092 45 L CA 1.744 56.619 54.840 0.059 0.000 0.759 45 L CB -0.689 41.396 42.059 0.044 0.000 0.903 45 L HN 0.362 nan 8.230 nan 0.000 0.435 46 T N -1.738 112.857 114.554 0.069 0.000 2.901 46 T HA -0.094 4.256 4.350 -0.001 0.000 0.252 46 T C 1.914 176.670 174.700 0.093 0.000 1.035 46 T CA 1.567 63.709 62.100 0.070 0.000 1.142 46 T CB -0.050 68.848 68.868 0.050 0.000 0.869 46 T HN 0.485 nan 8.240 nan 0.000 0.442 47 T N -0.567 114.073 114.554 0.142 0.000 2.985 47 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 47 T C 1.387 176.135 174.700 0.080 0.000 1.076 47 T CA 1.077 63.256 62.100 0.132 0.000 1.135 47 T CB -0.323 68.654 68.868 0.181 0.000 0.890 47 T HN 0.412 nan 8.240 nan 0.000 0.480 48 H N 0.720 119.827 119.070 0.062 0.000 2.755 48 H HA 0.410 4.966 4.556 -0.001 0.000 0.273 48 H C 0.266 175.519 175.328 -0.124 0.000 1.055 48 H CA -0.467 55.577 56.048 -0.008 0.000 1.191 48 H CB 0.056 29.862 29.762 0.073 0.000 1.536 48 H HN 0.348 nan 8.280 nan 0.000 0.529 49 Q N 1.249 121.084 119.800 0.058 0.000 2.413 49 Q HA -0.146 4.193 4.340 -0.001 0.000 0.364 49 Q C -2.356 173.618 176.000 -0.043 0.000 1.359 49 Q CA -0.127 55.684 55.803 0.013 0.000 1.097 49 Q CB -0.837 27.898 28.738 -0.006 0.000 1.286 49 Q HN 0.429 nan 8.270 nan 0.000 0.358 50 P HA 0.001 nan 4.420 nan 0.000 0.275 50 P C 0.351 177.673 177.300 0.036 0.000 1.228 50 P CA 0.102 63.171 63.100 -0.052 0.000 0.786 50 P CB 0.904 32.653 31.700 0.081 0.000 0.927 51 T N -1.360 113.220 114.554 0.043 0.000 2.771 51 T HA 0.082 4.431 4.350 -0.001 0.000 0.290 51 T C 0.926 175.693 174.700 0.112 0.000 1.005 51 T CA -0.448 61.727 62.100 0.125 0.000 0.944 51 T CB 0.035 68.971 68.868 0.114 0.000 1.147 51 T HN 0.486 nan 8.240 nan 0.000 0.534 52 W N 0.567 121.813 121.300 -0.090 0.000 2.335 52 W HA -0.096 4.564 4.660 -0.001 0.000 0.311 52 W C 1.917 178.309 176.519 -0.211 0.000 1.213 52 W CA 1.874 59.015 57.345 -0.340 0.000 1.274 52 W CB -0.417 28.667 29.460 -0.627 0.000 1.148 52 W HN 0.759 nan 8.180 nan 0.000 0.498 53 D N 0.040 120.503 120.400 0.105 0.000 2.117 53 D HA -0.198 4.442 4.640 -0.001 0.000 0.198 53 D C 1.571 177.829 176.300 -0.071 0.000 0.982 53 D CA 1.781 55.770 54.000 -0.019 0.000 0.828 53 D CB -0.422 40.447 40.800 0.115 0.000 0.967 53 D HN 0.198 nan 8.370 nan 0.000 0.464 54 D N 0.623 121.038 120.400 0.026 0.000 2.116 54 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 54 D C 2.272 178.655 176.300 0.138 0.000 0.998 54 D CA 0.687 54.759 54.000 0.121 0.000 0.836 54 D CB -0.644 40.154 40.800 -0.003 0.000 0.951 54 D HN 0.224 nan 8.370 nan 0.000 0.449 55 C N 1.078 120.377 119.300 -0.002 0.000 2.411 55 C HA -0.114 4.345 4.460 -0.001 0.000 0.279 55 C C 2.596 177.486 174.990 -0.166 0.000 1.288 55 C CA 0.401 59.400 59.018 -0.033 0.000 1.764 55 C CB -0.694 27.063 27.740 0.028 0.000 1.974 55 C HN 0.357 nan 8.230 nan 0.000 0.498 56 Q N 0.502 120.086 119.800 -0.359 0.000 2.119 56 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 56 Q C 2.065 177.959 176.000 -0.175 0.000 0.972 56 Q CA 1.436 57.018 55.803 -0.367 0.000 0.847 56 Q CB -0.530 27.869 28.738 -0.564 0.000 0.903 56 Q HN 0.739 nan 8.270 nan 0.000 0.433 57 Q N 0.166 119.910 119.800 -0.094 0.000 2.016 57 Q HA -0.035 4.305 4.340 -0.001 0.000 0.200 57 Q C 2.340 178.269 176.000 -0.118 0.000 0.978 57 Q CA 0.650 56.417 55.803 -0.059 0.000 0.833 57 Q CB -0.117 28.643 28.738 0.036 0.000 0.895 57 Q HN 0.267 nan 8.270 nan 0.000 0.427 58 L N 0.513 121.661 121.223 -0.125 0.000 1.976 58 L HA -0.317 4.023 4.340 -0.001 0.000 0.223 58 L C 2.364 179.149 176.870 -0.142 0.000 1.081 58 L CA 1.548 56.277 54.840 -0.186 0.000 0.784 58 L CB -0.524 41.450 42.059 -0.142 0.000 0.896 58 L HN 0.337 nan 8.230 nan 0.000 0.438 59 L N -1.182 119.969 121.223 -0.121 0.000 2.093 59 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 59 L C 2.606 179.416 176.870 -0.102 0.000 1.085 59 L CA 1.203 55.971 54.840 -0.120 0.000 0.755 59 L CB -1.052 40.941 42.059 -0.109 0.000 0.904 59 L HN 0.370 nan 8.230 nan 0.000 0.435 60 G N -0.632 108.112 108.800 -0.094 0.000 2.418 60 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 60 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 60 G C 1.587 176.459 174.900 -0.047 0.000 1.158 60 G CA 1.292 46.353 45.100 -0.065 0.000 0.771 60 G HN 0.299 nan 8.290 nan 0.000 0.545 61 T N 1.050 115.560 114.554 -0.073 0.000 2.894 61 T HA 0.099 4.449 4.350 -0.001 0.000 0.258 61 T C 2.263 176.952 174.700 -0.019 0.000 1.043 61 T CA 0.519 62.586 62.100 -0.056 0.000 1.141 61 T CB -0.082 68.681 68.868 -0.174 0.000 0.873 61 T HN 0.139 nan 8.240 nan 0.000 0.449 62 L N 0.279 121.475 121.223 -0.045 0.000 2.509 62 L HA 0.347 4.687 4.340 -0.001 0.000 0.222 62 L C 0.136 176.996 176.870 -0.015 0.000 1.123 62 L CA 0.312 55.142 54.840 -0.017 0.000 0.856 62 L CB -0.134 41.901 42.059 -0.041 0.000 0.985 62 L HN 0.135 nan 8.230 nan 0.000 0.456 63 L N -0.774 120.422 121.223 -0.044 0.000 2.370 63 L HA 0.407 4.747 4.340 -0.001 0.000 0.266 63 L C 0.470 177.331 176.870 -0.015 0.000 1.002 63 L CA -0.715 54.098 54.840 -0.045 0.000 0.818 63 L CB 1.959 43.933 42.059 -0.142 0.000 1.325 63 L HN -0.042 nan 8.230 nan 0.000 0.418 64 T N -1.135 113.426 114.554 0.010 0.000 2.802 64 T HA 0.118 4.467 4.350 -0.001 0.000 0.305 64 T C 1.357 176.058 174.700 0.001 0.000 1.053 64 T CA 0.193 62.302 62.100 0.015 0.000 1.058 64 T CB 1.334 70.220 68.868 0.031 0.000 0.988 64 T HN 0.740 nan 8.240 nan 0.000 0.539 65 G N 0.977 109.780 108.800 0.006 0.000 2.446 65 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 65 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 65 G C 1.235 176.139 174.900 0.007 0.000 1.168 65 G CA 0.970 46.073 45.100 0.004 0.000 0.771 65 G HN 0.851 nan 8.290 nan 0.000 0.551 66 E N 0.979 121.189 120.200 0.016 0.000 2.049 66 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 66 E C 2.370 178.983 176.600 0.022 0.000 1.007 66 E CA 1.635 58.049 56.400 0.023 0.000 0.809 66 E CB -0.288 29.431 29.700 0.031 0.000 0.749 66 E HN 0.639 nan 8.360 nan 0.000 0.450 67 E N 0.642 120.856 120.200 0.024 0.000 2.047 67 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 67 E C 2.089 178.644 176.600 -0.076 0.000 0.987 67 E CA 1.045 57.451 56.400 0.010 0.000 0.799 67 E CB -0.140 29.580 29.700 0.034 0.000 0.752 67 E HN 0.137 nan 8.360 nan 0.000 0.449 68 K N 0.956 121.311 120.400 -0.075 0.000 2.032 68 K HA -0.287 4.032 4.320 -0.001 0.000 0.209 68 K C 2.286 178.861 176.600 -0.041 0.000 1.048 68 K CA 1.644 57.882 56.287 -0.083 0.000 0.927 68 K CB 0.026 32.494 32.500 -0.054 0.000 0.712 68 K HN -0.071 nan 8.250 nan 0.000 0.441 69 Q N 0.494 120.287 119.800 -0.011 0.000 2.119 69 Q HA -0.087 4.253 4.340 -0.001 0.000 0.201 69 Q C 1.991 177.993 176.000 0.005 0.000 0.972 69 Q CA 1.428 57.238 55.803 0.012 0.000 0.847 69 Q CB -0.001 28.749 28.738 0.021 0.000 0.903 69 Q HN 0.236 nan 8.270 nan 0.000 0.433 70 R N -1.090 119.408 120.500 -0.003 0.000 2.070 70 R HA -0.120 4.220 4.340 -0.001 0.000 0.233 70 R C 2.033 178.316 176.300 -0.028 0.000 1.137 70 R CA 1.536 57.636 56.100 0.000 0.000 0.945 70 R CB -0.367 29.950 30.300 0.029 0.000 0.845 70 R HN 0.161 nan 8.270 nan 0.000 0.430 71 V N 1.258 121.131 119.914 -0.070 0.000 2.282 71 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 71 V C 2.301 178.328 176.094 -0.112 0.000 1.057 71 V CA 1.934 64.164 62.300 -0.116 0.000 1.032 71 V CB -0.430 31.276 31.823 -0.196 0.000 0.645 71 V HN 0.356 nan 8.190 nan 0.000 0.447 72 L N -1.210 119.989 121.223 -0.040 0.000 2.056 72 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 72 L C 2.439 179.280 176.870 -0.049 0.000 1.078 72 L CA 1.263 56.118 54.840 0.025 0.000 0.749 72 L CB -0.577 41.593 42.059 0.186 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 L N -0.220 120.991 121.223 -0.021 0.000 1.978 73 L HA -0.266 4.074 4.340 -0.001 0.000 0.218 73 L C 2.847 179.669 176.870 -0.081 0.000 1.075 73 L CA 1.452 56.276 54.840 -0.026 0.000 0.767 73 L CB -0.447 41.606 42.059 -0.009 0.000 0.890 73 L HN 0.296 nan 8.230 nan 0.000 0.434 74 E N -0.409 119.733 120.200 -0.098 0.000 2.153 74 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 74 E C 2.128 178.604 176.600 -0.207 0.000 0.988 74 E CA 1.217 57.548 56.400 -0.116 0.000 0.811 74 E CB -0.162 29.490 29.700 -0.080 0.000 0.746 74 E HN 0.544 nan 8.360 nan 0.000 0.466 75 A N 1.329 123.930 122.820 -0.364 0.000 1.872 75 A HA -0.139 4.181 4.320 -0.001 0.000 0.214 75 A C 2.191 179.438 177.584 -0.561 0.000 1.187 75 A CA 1.172 52.822 52.037 -0.645 0.000 0.614 75 A CB -0.377 17.785 19.000 -1.397 0.000 0.826 75 A HN 0.088 nan 8.150 nan 0.000 0.442 76 R N 0.269 120.504 120.500 -0.442 0.000 2.120 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 76 R C 1.898 178.150 176.300 -0.080 0.000 1.123 76 R CA 1.546 57.555 56.100 -0.152 0.000 0.975 76 R CB -0.212 30.097 30.300 0.015 0.000 0.866 76 R HN 0.691 nan 8.270 nan 0.000 0.446 77 K N -0.154 120.192 120.400 -0.091 0.000 2.444 77 K HA 0.144 4.463 4.320 -0.001 0.000 0.193 77 K C 1.023 177.589 176.600 -0.057 0.000 1.024 77 K CA 0.883 57.139 56.287 -0.051 0.000 1.077 77 K CB 0.649 33.127 32.500 -0.036 0.000 0.833 77 K HN 0.041 nan 8.250 nan 0.000 0.517 78 A N 1.270 124.036 122.820 -0.089 0.000 2.308 78 A HA 0.211 4.530 4.320 -0.001 0.000 0.217 78 A C 0.591 178.145 177.584 -0.050 0.000 1.216 78 A CA -0.381 51.612 52.037 -0.073 0.000 0.864 78 A CB 0.126 19.066 19.000 -0.100 0.000 0.902 78 A HN 0.103 nan 8.150 nan 0.000 0.499 79 V N 0.881 120.775 119.914 -0.032 0.000 2.872 79 V HA 0.112 4.231 4.120 -0.001 0.000 0.307 79 V C 0.542 176.641 176.094 0.008 0.000 1.072 79 V CA 0.507 62.812 62.300 0.007 0.000 1.148 79 V CB 0.593 32.447 31.823 0.052 0.000 0.954 79 V HN 0.584 nan 8.190 nan 0.000 0.490 80 R N 2.054 122.562 120.500 0.013 0.000 2.628 80 R HA 0.545 4.884 4.340 -0.001 0.000 0.288 80 R C 0.232 176.538 176.300 0.010 0.000 0.980 80 R CA -0.465 55.639 56.100 0.007 0.000 0.891 80 R CB 1.914 32.212 30.300 -0.003 0.000 1.188 80 R HN 0.896 nan 8.270 nan 0.000 0.450 81 G N 0.809 109.615 108.800 0.010 0.000 2.684 81 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.255 81 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.255 81 G C 0.632 175.531 174.900 -0.001 0.000 1.219 81 G CA -0.303 44.802 45.100 0.009 0.000 0.901 81 G HN 0.567 nan 8.290 nan 0.000 0.548 82 N N 0.506 119.205 118.700 -0.003 0.000 2.137 82 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 82 N C 1.757 177.261 175.510 -0.011 0.000 1.017 82 N CA 1.690 54.733 53.050 -0.011 0.000 0.859 82 N CB -0.088 38.394 38.487 -0.008 0.000 1.002 82 N HN 0.667 nan 8.380 nan 0.000 0.428 83 D N -1.581 118.816 120.400 -0.006 0.000 2.349 83 D HA 0.109 4.749 4.640 -0.001 0.000 0.224 83 D C 1.130 177.427 176.300 -0.006 0.000 1.029 83 D CA 0.707 54.704 54.000 -0.005 0.000 0.879 83 D CB -0.611 40.188 40.800 -0.002 0.000 0.906 83 D HN 0.207 nan 8.370 nan 0.000 0.528 84 G N 0.304 109.100 108.800 -0.007 0.000 2.148 84 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 84 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 84 G C 0.158 175.055 174.900 -0.005 0.000 0.981 84 G CA -0.023 45.073 45.100 -0.007 0.000 0.670 84 G HN 0.454 nan 8.290 nan 0.000 0.528 85 R N 0.622 121.121 120.500 -0.003 0.000 2.410 85 R HA 0.411 4.751 4.340 -0.001 0.000 0.288 85 R C -2.254 174.046 176.300 -0.000 0.000 1.051 85 R CA -1.773 54.326 56.100 -0.002 0.000 1.021 85 R CB 0.617 30.918 30.300 0.000 0.000 1.032 85 R HN 0.077 nan 8.270 nan 0.000 0.481 86 P HA -0.054 nan 4.420 nan 0.000 0.267 86 P C -0.403 176.900 177.300 0.005 0.000 1.201 86 P CA 0.321 63.421 63.100 -0.001 0.000 0.775 86 P CB 0.662 32.360 31.700 -0.003 0.000 0.854 87 T N 0.998 115.557 114.554 0.009 0.000 2.894 87 T HA 0.393 4.743 4.350 -0.001 0.000 0.309 87 T C -0.561 174.151 174.700 0.020 0.000 1.208 87 T CA -0.177 61.932 62.100 0.016 0.000 1.016 87 T CB 1.228 70.108 68.868 0.021 0.000 1.192 87 T HN 0.164 nan 8.240 nan 0.000 0.491 88 Q N 2.284 122.097 119.800 0.022 0.000 2.057 88 Q HA 0.469 4.809 4.340 -0.001 0.000 0.216 88 Q C -0.506 175.512 176.000 0.030 0.000 0.788 88 Q CA -0.084 55.734 55.803 0.025 0.000 1.053 88 Q CB 0.308 29.056 28.738 0.017 0.000 1.210 88 Q HN 0.662 nan 8.270 nan 0.000 0.455 89 L N 2.143 123.384 121.223 0.031 0.000 2.534 89 L HA 0.067 4.407 4.340 -0.001 0.000 0.271 89 L C -1.405 175.491 176.870 0.043 0.000 1.178 89 L CA -0.939 53.920 54.840 0.033 0.000 0.907 89 L CB 0.492 42.569 42.059 0.030 0.000 1.164 89 L HN 0.099 nan 8.230 nan 0.000 0.482 90 P HA -0.167 nan 4.420 nan 0.000 0.216 90 P C 1.092 178.428 177.300 0.059 0.000 1.150 90 P CA 1.130 64.260 63.100 0.050 0.000 0.837 90 P CB -0.044 31.680 31.700 0.040 0.000 0.786 91 N N -0.001 118.731 118.700 0.052 0.000 2.289 91 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 91 N C 1.494 177.052 175.510 0.080 0.000 1.016 91 N CA 1.405 54.490 53.050 0.059 0.000 0.872 91 N CB -0.785 37.730 38.487 0.047 0.000 0.973 91 N HN 0.103 nan 8.380 nan 0.000 0.433 92 E N 0.612 120.857 120.200 0.076 0.000 2.076 92 E HA 0.046 4.395 4.350 -0.001 0.000 0.190 92 E C 2.185 178.854 176.600 0.115 0.000 0.979 92 E CA 0.452 56.903 56.400 0.085 0.000 0.807 92 E CB -0.146 29.590 29.700 0.061 0.000 0.761 92 E HN 0.166 nan 8.360 nan 0.000 0.454 93 V N 1.562 121.544 119.914 0.112 0.000 2.261 93 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 93 V C 1.611 177.827 176.094 0.203 0.000 1.047 93 V CA 2.106 64.493 62.300 0.145 0.000 1.015 93 V CB -0.484 31.408 31.823 0.116 0.000 0.642 93 V HN 0.245 nan 8.190 nan 0.000 0.446 94 D N 0.334 120.832 120.400 0.164 0.000 2.219 94 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 94 D C 2.110 178.526 176.300 0.193 0.000 0.970 94 D CA 1.483 55.580 54.000 0.162 0.000 0.851 94 D CB -0.081 40.775 40.800 0.094 0.000 0.943 94 D HN 0.468 nan 8.370 nan 0.000 0.488 95 A N 0.464 123.408 122.820 0.206 0.000 2.119 95 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 95 A C 2.087 179.934 177.584 0.438 0.000 1.153 95 A CA 1.477 53.687 52.037 0.288 0.000 0.692 95 A CB 0.028 19.177 19.000 0.248 0.000 0.799 95 A HN 0.229 nan 8.150 nan 0.000 0.458 96 A N -2.324 120.724 122.820 0.379 0.000 1.984 96 A HA 0.523 4.843 4.320 -0.001 0.000 0.203 96 A C 0.409 178.351 177.584 0.596 0.000 1.292 96 A CA 0.371 52.644 52.037 0.393 0.000 0.782 96 A CB 0.171 19.319 19.000 0.246 0.000 0.924 96 A HN 0.508 nan 8.150 nan 0.000 0.475 97 F N 1.915 122.100 119.950 0.391 0.000 2.660 97 F HA 0.421 4.947 4.527 -0.001 0.000 0.352 97 F C -2.769 173.295 175.800 0.440 0.000 1.257 97 F CA -2.819 55.470 58.000 0.481 0.000 1.200 97 F CB 1.689 40.813 39.000 0.207 0.000 1.473 97 F HN -0.026 nan 8.300 nan 0.000 0.561 98 P HA 0.151 nan 4.420 nan 0.000 0.275 98 P C 0.637 178.056 177.300 0.197 0.000 1.228 98 P CA -0.046 63.120 63.100 0.110 0.000 0.786 98 P CB 1.624 33.198 31.700 -0.209 0.000 0.927 99 L N 0.033 121.367 121.223 0.184 0.000 2.375 99 L HA 0.086 4.426 4.340 -0.001 0.000 0.215 99 L C 1.162 178.180 176.870 0.246 0.000 1.108 99 L CA 0.896 55.892 54.840 0.260 0.000 0.830 99 L CB -0.163 42.011 42.059 0.191 0.000 0.959 99 L HN 0.352 nan 8.230 nan 0.000 0.457 100 E N 0.161 120.348 120.200 -0.023 0.000 2.235 100 E HA 0.263 4.613 4.350 -0.001 0.000 0.265 100 E C -0.656 175.461 176.600 -0.805 0.000 0.940 100 E CA -0.892 55.386 56.400 -0.203 0.000 0.819 100 E CB 1.437 31.039 29.700 -0.164 0.000 1.206 100 E HN -0.035 nan 8.360 nan 0.000 0.409 101 R N 2.366 122.294 120.500 -0.954 0.000 2.502 101 R HA 0.073 4.413 4.340 -0.001 0.000 0.292 101 R C -1.937 173.680 176.300 -1.139 0.000 0.998 101 R CA -0.585 54.619 56.100 -1.493 0.000 1.056 101 R CB 0.087 29.950 30.300 -0.729 0.000 0.939 101 R HN 0.246 nan 8.270 nan 0.000 0.411 102 P HA 0.153 nan 4.420 nan 0.000 0.281 102 P C -1.199 175.563 177.300 -0.896 0.000 1.281 102 P CA -0.460 61.918 63.100 -1.203 0.000 0.811 102 P CB 0.940 31.450 31.700 -1.984 0.000 1.154 103 D N -0.691 119.332 120.400 -0.629 0.000 3.035 103 D HA 0.098 4.738 4.640 -0.001 0.000 0.290 103 D C -0.705 175.512 176.300 -0.138 0.000 1.360 103 D CA -0.592 53.209 54.000 -0.331 0.000 0.862 103 D CB -0.540 40.128 40.800 -0.220 0.000 1.078 103 D HN 0.137 nan 8.370 nan 0.000 0.487 104 W N 1.410 122.586 121.300 -0.207 0.000 2.303 104 W HA 0.275 4.935 4.660 -0.001 0.000 0.318 104 W C 0.590 177.050 176.519 -0.098 0.000 1.362 104 W CA -0.860 56.398 57.345 -0.147 0.000 1.234 104 W CB 0.224 29.626 29.460 -0.097 0.000 1.248 104 W HN 0.107 nan 8.180 nan 0.000 0.546 105 D N 3.554 124.020 120.400 0.111 0.000 2.313 105 D HA 0.006 4.645 4.640 -0.001 0.000 0.239 105 D C 0.601 176.901 176.300 -0.000 0.000 1.142 105 D CA -0.535 53.437 54.000 -0.047 0.000 0.847 105 D CB 0.737 41.481 40.800 -0.094 0.000 1.082 105 D HN 0.375 nan 8.370 nan 0.000 0.480 106 Y N 1.488 121.832 120.300 0.074 0.000 2.578 106 Y HA 0.041 4.591 4.550 -0.001 0.000 0.297 106 Y C 1.809 177.743 175.900 0.056 0.000 1.176 106 Y CA 0.800 58.944 58.100 0.074 0.000 1.315 106 Y CB -0.785 37.728 38.460 0.089 0.000 1.031 106 Y HN 0.287 nan 8.280 nan 0.000 0.524 107 T N -2.958 111.555 114.554 -0.068 0.000 3.035 107 T HA 0.029 4.379 4.350 -0.001 0.000 0.259 107 T C 1.141 175.856 174.700 0.024 0.000 1.078 107 T CA 0.554 62.657 62.100 0.004 0.000 1.132 107 T CB -0.779 68.035 68.868 -0.089 0.000 0.900 107 T HN 0.501 nan 8.240 nan 0.000 0.480 108 T N 0.033 114.591 114.554 0.007 0.000 2.865 108 T HA 0.367 4.716 4.350 -0.001 0.000 0.302 108 T C 1.245 175.963 174.700 0.030 0.000 1.078 108 T CA 0.224 62.333 62.100 0.014 0.000 0.942 108 T CB 0.787 69.658 68.868 0.004 0.000 1.387 108 T HN 0.091 nan 8.240 nan 0.000 0.557 109 T N -0.441 114.125 114.554 0.021 0.000 2.988 109 T HA 0.109 4.458 4.350 -0.001 0.000 0.240 109 T C 1.831 176.538 174.700 0.011 0.000 1.014 109 T CA 0.766 62.875 62.100 0.015 0.000 1.155 109 T CB -0.624 68.249 68.868 0.008 0.000 0.872 109 T HN 0.832 nan 8.240 nan 0.000 0.440 110 E N 1.327 121.540 120.200 0.023 0.000 2.136 110 E HA -0.208 4.141 4.350 -0.001 0.000 0.202 110 E C 2.208 178.856 176.600 0.079 0.000 1.019 110 E CA 1.820 58.256 56.400 0.059 0.000 0.819 110 E CB -0.602 29.146 29.700 0.079 0.000 0.739 110 E HN 0.488 nan 8.360 nan 0.000 0.458 111 G N 0.147 108.972 108.800 0.041 0.000 2.394 111 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.214 111 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.214 111 G C 1.628 176.525 174.900 -0.006 0.000 1.176 111 G CA 0.588 45.703 45.100 0.026 0.000 0.786 111 G HN 0.142 nan 8.290 nan 0.000 0.533 112 R N 0.352 120.871 120.500 0.032 0.000 2.096 112 R HA -0.112 4.228 4.340 -0.001 0.000 0.240 112 R C 2.519 178.796 176.300 -0.039 0.000 1.139 112 R CA 1.597 57.715 56.100 0.030 0.000 0.952 112 R CB -0.325 30.003 30.300 0.047 0.000 0.854 112 R HN 0.263 nan 8.270 nan 0.000 0.436 113 N N 0.091 118.750 118.700 -0.069 0.000 2.069 113 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 113 N C 1.613 176.980 175.510 -0.239 0.000 1.031 113 N CA 1.442 54.416 53.050 -0.128 0.000 0.852 113 N CB -0.681 37.723 38.487 -0.138 0.000 1.018 113 N HN 0.372 nan 8.380 nan 0.000 0.423 114 H N -0.513 118.310 119.070 -0.412 0.000 2.460 114 H HA -0.042 4.514 4.556 -0.001 0.000 0.297 114 H C 1.609 176.421 175.328 -0.860 0.000 1.103 114 H CA 0.879 56.455 56.048 -0.787 0.000 1.292 114 H CB 0.104 28.978 29.762 -1.480 0.000 1.376 114 H HN 0.041 nan 8.280 nan 0.000 0.531 115 L N -0.583 120.395 121.223 -0.409 0.000 2.102 115 L HA -0.070 4.269 4.340 -0.001 0.000 0.202 115 L C 2.266 179.164 176.870 0.047 0.000 1.076 115 L CA 0.932 55.708 54.840 -0.107 0.000 0.761 115 L CB -0.637 41.455 42.059 0.055 0.000 0.921 115 L HN 0.119 nan 8.230 nan 0.000 0.444 116 V N -0.270 119.643 119.914 -0.000 0.000 2.282 116 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 116 V C 2.519 178.636 176.094 0.038 0.000 1.057 116 V CA 1.795 64.111 62.300 0.026 0.000 1.032 116 V CB -0.613 31.208 31.823 -0.003 0.000 0.645 116 V HN 0.394 nan 8.190 nan 0.000 0.447 117 L N -0.757 120.461 121.223 -0.009 0.000 2.017 117 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 117 L C 2.278 179.238 176.870 0.150 0.000 1.073 117 L CA 2.163 57.018 54.840 0.025 0.000 0.745 117 L CB -0.976 41.051 42.059 -0.053 0.000 0.894 117 L HN 0.449 nan 8.230 nan 0.000 0.432 118 Y N 0.447 120.812 120.300 0.109 0.000 2.114 118 Y HA -0.329 4.221 4.550 -0.001 0.000 0.282 118 Y C 2.707 178.805 175.900 0.330 0.000 1.165 118 Y CA 2.211 60.502 58.100 0.317 0.000 1.148 118 Y CB -0.158 38.520 38.460 0.364 0.000 0.972 118 Y HN 0.175 nan 8.280 nan 0.000 0.504 119 R N -0.321 120.370 120.500 0.319 0.000 2.073 119 R HA -0.208 4.132 4.340 -0.001 0.000 0.234 119 R C 2.301 178.652 176.300 0.086 0.000 1.134 119 R CA 1.902 58.121 56.100 0.199 0.000 0.952 119 R CB -0.534 29.871 30.300 0.175 0.000 0.850 119 R HN 0.490 nan 8.270 nan 0.000 0.433 120 Q N 0.645 120.487 119.800 0.069 0.000 2.077 120 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 120 Q C 2.268 178.261 176.000 -0.012 0.000 0.989 120 Q CA 1.580 57.397 55.803 0.024 0.000 0.853 120 Q CB -0.229 28.520 28.738 0.018 0.000 0.907 120 Q HN 0.316 nan 8.270 nan 0.000 0.418 121 L N 0.231 121.449 121.223 -0.009 0.000 2.027 121 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 121 L C 2.398 179.132 176.870 -0.226 0.000 1.074 121 L CA 0.814 55.581 54.840 -0.122 0.000 0.745 121 L CB -0.504 41.492 42.059 -0.105 0.000 0.898 121 L HN 0.301 nan 8.230 nan 0.000 0.433 122 L N -0.264 120.889 121.223 -0.117 0.000 2.043 122 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 122 L C 2.588 179.399 176.870 -0.099 0.000 1.075 122 L CA 1.371 56.149 54.840 -0.104 0.000 0.752 122 L CB -0.087 41.982 42.059 0.016 0.000 0.891 122 L HN 0.268 nan 8.230 nan 0.000 0.432 123 L N 0.276 121.465 121.223 -0.056 0.000 1.994 123 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 123 L C 2.704 179.543 176.870 -0.052 0.000 1.071 123 L CA 2.163 56.979 54.840 -0.040 0.000 0.745 123 L CB -1.016 41.032 42.059 -0.017 0.000 0.892 123 L HN 0.256 nan 8.230 nan 0.000 0.431 124 A N -0.439 122.339 122.820 -0.070 0.000 1.927 124 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 124 A C 2.348 179.876 177.584 -0.093 0.000 1.185 124 A CA 2.056 54.047 52.037 -0.077 0.000 0.639 124 A CB -1.733 17.211 19.000 -0.093 0.000 0.820 124 A HN 0.586 nan 8.150 nan 0.000 0.451 125 G N -0.554 108.153 108.800 -0.154 0.000 2.418 125 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 125 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 125 G C 1.568 176.418 174.900 -0.084 0.000 1.158 125 G CA 1.065 46.064 45.100 -0.169 0.000 0.771 125 G HN 0.455 nan 8.290 nan 0.000 0.545 126 L N -0.317 120.869 121.223 -0.062 0.000 2.056 126 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 126 L C 3.154 180.115 176.870 0.151 0.000 1.078 126 L CA 1.118 55.974 54.840 0.026 0.000 0.749 126 L CB -0.497 41.569 42.059 0.011 0.000 0.901 126 L HN 0.243 nan 8.230 nan 0.000 0.433 127 Q N -0.068 119.769 119.800 0.062 0.000 2.002 127 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 127 Q C 2.097 178.124 176.000 0.045 0.000 0.988 127 Q CA 1.935 57.767 55.803 0.048 0.000 0.843 127 Q CB -0.190 28.553 28.738 0.009 0.000 0.908 127 Q HN 0.464 nan 8.270 nan 0.000 0.420 128 N N 0.408 119.118 118.700 0.018 0.000 2.120 128 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 128 N C 1.599 177.132 175.510 0.038 0.000 1.024 128 N CA 1.432 54.487 53.050 0.009 0.000 0.852 128 N CB -0.510 37.965 38.487 -0.019 0.000 1.003 128 N HN 0.274 nan 8.380 nan 0.000 0.424 129 A N 0.663 123.531 122.820 0.081 0.000 1.972 129 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 129 A C 2.390 180.074 177.584 0.167 0.000 1.169 129 A CA 1.796 53.919 52.037 0.142 0.000 0.635 129 A CB -1.213 17.898 19.000 0.185 0.000 0.810 129 A HN 0.352 nan 8.150 nan 0.000 0.446 130 G N -0.407 108.491 108.800 0.162 0.000 2.469 130 G HA2 0.005 3.964 3.960 -0.001 0.000 0.219 130 G HA3 0.005 3.964 3.960 -0.001 0.000 0.219 130 G C 1.231 176.088 174.900 -0.072 0.000 1.150 130 G CA 1.747 46.805 45.100 -0.070 0.000 0.763 130 G HN 0.934 nan 8.290 nan 0.000 0.561 131 R N 0.000 120.486 120.500 -0.023 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 131 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 131 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535