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 2vuh_1_B DATA FIRST_RESID 5 DATA SEQUENCE APAILLVDDE PHSLAAMKLA LEDDFDVLTA QGAEAAIAIL EEEWVQVIIC DATA SEQUENCE EQRMPGRTGV DFLTEVRERW PETVRIIITG YTDSASMMAA INDAGIHQFL DATA SEQUENCE TKPWHPEQLL SSARNAARMF TLARENERLS LEMRL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.460 177.584 -0.206 0.000 1.274 5 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 5 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 6 P HA 0.622 nan 4.420 nan 0.000 0.276 6 P C 0.185 177.218 177.300 -0.444 0.000 1.244 6 P CA -0.000 62.586 63.100 -0.856 0.000 0.801 6 P CB 1.419 32.047 31.700 -1.786 0.000 1.006 7 A N 1.986 124.585 122.820 -0.370 0.000 2.257 7 A HA 0.549 4.864 4.320 -0.008 0.000 0.289 7 A C -0.102 177.327 177.584 -0.258 0.000 1.095 7 A CA -0.750 51.161 52.037 -0.210 0.000 0.836 7 A CB 0.127 19.032 19.000 -0.160 0.000 1.111 7 A HN 0.658 nan 8.150 nan 0.000 0.497 8 I N 0.232 120.664 120.570 -0.229 0.000 2.377 8 I HA 0.533 4.698 4.170 -0.008 0.000 0.293 8 I C -1.198 174.774 176.117 -0.242 0.000 0.987 8 I CA -0.928 60.168 61.300 -0.340 0.000 1.185 8 I CB 1.355 39.000 38.000 -0.592 0.000 1.341 8 I HN 0.578 nan 8.210 nan 0.000 0.455 9 L N 8.507 129.601 121.223 -0.214 0.000 2.287 9 L HA 0.544 4.879 4.340 -0.008 0.000 0.287 9 L C -1.439 175.353 176.870 -0.130 0.000 1.022 9 L CA -0.202 54.549 54.840 -0.149 0.000 0.814 9 L CB 1.209 43.199 42.059 -0.116 0.000 1.217 9 L HN 0.508 nan 8.230 nan 0.000 0.420 10 L N 6.138 127.284 121.223 -0.128 0.000 2.282 10 L HA 0.629 4.964 4.340 -0.008 0.000 0.288 10 L C -0.779 176.036 176.870 -0.092 0.000 1.033 10 L CA -0.863 53.905 54.840 -0.120 0.000 0.807 10 L CB 1.640 43.613 42.059 -0.142 0.000 1.209 10 L HN 0.330 nan 8.230 nan 0.000 0.423 11 V N 2.162 122.030 119.914 -0.076 0.000 2.483 11 V HA 0.531 4.646 4.120 -0.008 0.000 0.297 11 V C -0.874 175.168 176.094 -0.087 0.000 1.027 11 V CA -0.422 61.814 62.300 -0.107 0.000 0.855 11 V CB 1.924 33.652 31.823 -0.157 0.000 0.995 11 V HN 0.711 nan 8.190 nan 0.000 0.424 12 D N 2.854 123.201 120.400 -0.087 0.000 2.871 12 D HA 0.151 4.786 4.640 -0.008 0.000 0.209 12 D C 0.533 176.798 176.300 -0.060 0.000 1.292 12 D CA -0.372 53.595 54.000 -0.055 0.000 0.869 12 D CB 2.470 43.255 40.800 -0.024 0.000 1.663 12 D HN 0.537 nan 8.370 nan 0.000 0.557 13 D N 1.765 122.130 120.400 -0.059 0.000 2.248 13 D HA -0.238 4.397 4.640 -0.008 0.000 0.191 13 D C 0.111 176.383 176.300 -0.047 0.000 1.013 13 D CA 1.544 55.511 54.000 -0.055 0.000 0.883 13 D CB 0.403 41.175 40.800 -0.047 0.000 0.915 13 D HN 0.316 nan 8.370 nan 0.000 0.448 14 E N -0.500 119.681 120.200 -0.032 0.000 2.055 14 E HA 0.115 4.460 4.350 -0.008 0.000 0.274 14 E C -1.810 174.790 176.600 -0.000 0.000 0.949 14 E CA -1.901 54.477 56.400 -0.037 0.000 0.775 14 E CB 1.709 31.392 29.700 -0.027 0.000 1.097 14 E HN 0.180 nan 8.360 nan 0.000 0.404 15 P HA -0.132 nan 4.420 nan 0.000 0.221 15 P C 0.894 178.302 177.300 0.181 0.000 1.150 15 P CA 1.116 64.255 63.100 0.065 0.000 0.800 15 P CB 0.191 31.929 31.700 0.064 0.000 0.787 16 H N -0.127 118.953 119.070 0.017 0.000 2.352 16 H HA -0.093 4.458 4.556 -0.009 0.000 0.299 16 H C 2.406 177.771 175.328 0.062 0.000 1.097 16 H CA 1.383 57.449 56.048 0.030 0.000 1.311 16 H CB -0.161 29.614 29.762 0.021 0.000 1.377 16 H HN 0.213 nan 8.280 nan 0.000 0.504 17 S N 0.711 116.533 115.700 0.203 0.000 2.383 17 S HA -0.096 4.369 4.470 -0.008 0.000 0.227 17 S C 2.199 176.890 174.600 0.152 0.000 1.026 17 S CA 0.513 58.836 58.200 0.205 0.000 0.981 17 S CB -0.296 63.009 63.200 0.176 0.000 0.818 17 S HN 0.298 nan 8.310 nan 0.000 0.472 18 L N 0.986 122.257 121.223 0.081 0.000 2.042 18 L HA -0.088 4.247 4.340 -0.008 0.000 0.210 18 L C 3.069 179.952 176.870 0.022 0.000 1.076 18 L CA 1.447 56.299 54.840 0.020 0.000 0.749 18 L CB -0.700 41.361 42.059 0.003 0.000 0.893 18 L HN 0.507 nan 8.230 nan 0.000 0.432 19 A N -0.538 122.315 122.820 0.055 0.000 1.930 19 A HA -0.004 4.311 4.320 -0.008 0.000 0.215 19 A C 2.493 180.116 177.584 0.066 0.000 1.176 19 A CA 1.235 53.296 52.037 0.039 0.000 0.632 19 A CB -0.493 18.525 19.000 0.030 0.000 0.819 19 A HN 0.380 nan 8.150 nan 0.000 0.445 20 A N 0.058 122.959 122.820 0.135 0.000 1.858 20 A HA -0.166 4.149 4.320 -0.008 0.000 0.216 20 A C 2.245 179.994 177.584 0.275 0.000 1.190 20 A CA 1.881 54.075 52.037 0.262 0.000 0.617 20 A CB -0.651 18.575 19.000 0.377 0.000 0.827 20 A HN 0.498 nan 8.150 nan 0.000 0.443 21 M N -0.704 118.950 119.600 0.090 0.000 2.195 21 M HA -0.205 4.270 4.480 -0.008 0.000 0.260 21 M C 2.257 178.420 176.300 -0.228 0.000 1.066 21 M CA 2.157 57.229 55.300 -0.380 0.000 1.089 21 M CB -0.422 31.900 32.600 -0.463 0.000 1.377 21 M HN 0.566 nan 8.290 nan 0.000 0.411 22 K N 1.251 121.594 120.400 -0.095 0.000 2.057 22 K HA -0.099 4.216 4.320 -0.008 0.000 0.206 22 K C 1.808 178.393 176.600 -0.024 0.000 1.050 22 K CA 0.950 57.196 56.287 -0.067 0.000 0.935 22 K CB -0.103 32.373 32.500 -0.040 0.000 0.715 22 K HN 0.282 nan 8.250 nan 0.000 0.439 23 L N 0.843 122.076 121.223 0.017 0.000 2.021 23 L HA -0.252 4.083 4.340 -0.008 0.000 0.215 23 L C 2.648 179.545 176.870 0.046 0.000 1.074 23 L CA 1.620 56.487 54.840 0.044 0.000 0.760 23 L CB -0.748 41.359 42.059 0.081 0.000 0.889 23 L HN 0.363 nan 8.230 nan 0.000 0.433 24 A N -0.744 122.101 122.820 0.042 0.000 2.070 24 A HA -0.084 4.231 4.320 -0.008 0.000 0.220 24 A C 2.096 179.686 177.584 0.009 0.000 1.159 24 A CA 1.395 53.450 52.037 0.031 0.000 0.656 24 A CB -0.285 18.701 19.000 -0.024 0.000 0.800 24 A HN 0.465 nan 8.150 nan 0.000 0.453 25 L N -1.201 120.015 121.223 -0.012 0.000 2.642 25 L HA 0.056 4.391 4.340 -0.008 0.000 0.233 25 L C 2.316 179.257 176.870 0.120 0.000 1.077 25 L CA 0.702 55.573 54.840 0.052 0.000 0.879 25 L CB -0.197 41.811 42.059 -0.084 0.000 1.151 25 L HN 0.579 nan 8.230 nan 0.000 0.495 26 E N 0.335 120.566 120.200 0.052 0.000 2.153 26 E HA -0.256 4.089 4.350 -0.008 0.000 0.194 26 E C 0.690 177.314 176.600 0.041 0.000 0.988 26 E CA 1.600 58.028 56.400 0.046 0.000 0.811 26 E CB -0.208 29.502 29.700 0.018 0.000 0.746 26 E HN 0.376 nan 8.360 nan 0.000 0.466 27 D N 1.069 121.489 120.400 0.033 0.000 2.312 27 D HA -0.066 4.569 4.640 -0.008 0.000 0.211 27 D C 0.444 176.721 176.300 -0.037 0.000 0.964 27 D CA 1.100 55.100 54.000 0.001 0.000 0.877 27 D CB 0.004 40.806 40.800 0.004 0.000 0.924 27 D HN 0.353 nan 8.370 nan 0.000 0.515 28 D N -2.013 118.372 120.400 -0.025 0.000 2.479 28 D HA 0.163 4.798 4.640 -0.008 0.000 0.216 28 D C -0.205 175.750 176.300 -0.574 0.000 1.110 28 D CA 0.045 53.896 54.000 -0.248 0.000 0.841 28 D CB 0.751 41.423 40.800 -0.213 0.000 1.040 28 D HN 0.022 nan 8.370 nan 0.000 0.505 29 F N 0.307 120.210 119.950 -0.079 0.000 2.692 29 F HA 0.335 4.856 4.527 -0.010 0.000 0.320 29 F C -0.584 175.161 175.800 -0.093 0.000 1.123 29 F CA -1.296 56.642 58.000 -0.102 0.000 0.961 29 F CB 1.157 40.080 39.000 -0.128 0.000 1.383 29 F HN -0.381 nan 8.300 nan 0.000 0.483 30 D N 1.848 122.312 120.400 0.107 0.000 2.316 30 D HA 0.362 4.997 4.640 -0.008 0.000 0.245 30 D C -0.563 175.749 176.300 0.020 0.000 1.171 30 D CA 0.115 54.134 54.000 0.032 0.000 0.856 30 D CB 1.537 42.333 40.800 -0.008 0.000 1.090 30 D HN 0.048 nan 8.370 nan 0.000 0.476 31 V N 3.806 123.719 119.914 -0.001 0.000 2.439 31 V HA 0.359 4.474 4.120 -0.008 0.000 0.282 31 V C 0.489 176.546 176.094 -0.061 0.000 1.039 31 V CA -0.656 61.613 62.300 -0.051 0.000 0.913 31 V CB 1.245 33.036 31.823 -0.054 0.000 0.983 31 V HN 0.314 nan 8.190 nan 0.000 0.460 32 L N 3.582 124.753 121.223 -0.087 0.000 2.333 32 L HA 0.746 5.081 4.340 -0.008 0.000 0.269 32 L C -0.074 176.745 176.870 -0.084 0.000 1.010 32 L CA -0.324 54.469 54.840 -0.077 0.000 0.818 32 L CB 2.310 44.319 42.059 -0.083 0.000 1.306 32 L HN 0.590 nan 8.230 nan 0.000 0.430 33 T N 1.309 115.821 114.554 -0.070 0.000 3.011 33 T HA 0.764 5.109 4.350 -0.008 0.000 0.303 33 T C -1.341 173.319 174.700 -0.067 0.000 0.997 33 T CA -0.335 61.724 62.100 -0.068 0.000 1.007 33 T CB 1.356 70.193 68.868 -0.051 0.000 1.017 33 T HN 0.728 nan 8.240 nan 0.000 0.443 34 A N 3.523 126.294 122.820 -0.082 0.000 2.449 34 A HA 0.647 4.962 4.320 -0.008 0.000 0.302 34 A C 0.108 177.628 177.584 -0.107 0.000 1.048 34 A CA -0.572 51.407 52.037 -0.096 0.000 0.708 34 A CB 1.931 20.855 19.000 -0.127 0.000 1.274 34 A HN 0.766 nan 8.150 nan 0.000 0.410 35 Q N 0.690 120.431 119.800 -0.098 0.000 2.201 35 Q HA 0.430 4.765 4.340 -0.008 0.000 0.217 35 Q C 0.365 176.295 176.000 -0.117 0.000 0.860 35 Q CA 0.477 56.225 55.803 -0.091 0.000 0.984 35 Q CB 0.326 29.027 28.738 -0.061 0.000 1.095 35 Q HN 1.236 nan 8.270 nan 0.000 0.477 36 G N -1.861 106.834 108.800 -0.176 0.000 2.316 36 G HA2 0.301 4.256 3.960 -0.008 0.000 0.296 36 G HA3 0.301 4.256 3.960 -0.008 0.000 0.296 36 G C -0.093 174.598 174.900 -0.349 0.000 1.399 36 G CA -0.259 44.712 45.100 -0.214 0.000 0.833 36 G HN 0.036 nan 8.290 nan 0.000 0.565 37 A N -0.204 122.375 122.820 -0.403 0.000 1.873 37 A HA -0.085 4.230 4.320 -0.008 0.000 0.218 37 A C 2.072 179.490 177.584 -0.277 0.000 1.193 37 A CA 2.732 54.425 52.037 -0.575 0.000 0.629 37 A CB -0.847 18.018 19.000 -0.226 0.000 0.826 37 A HN 1.088 nan 8.150 nan 0.000 0.447 38 E N -0.181 119.948 120.200 -0.119 0.000 2.049 38 E HA -0.163 4.182 4.350 -0.008 0.000 0.198 38 E C 2.078 178.652 176.600 -0.044 0.000 1.007 38 E CA 1.691 58.070 56.400 -0.035 0.000 0.809 38 E CB -0.414 29.274 29.700 -0.021 0.000 0.749 38 E HN 0.509 nan 8.360 nan 0.000 0.450 39 A N 0.826 123.596 122.820 -0.083 0.000 1.978 39 A HA -0.127 4.188 4.320 -0.008 0.000 0.220 39 A C 2.382 179.918 177.584 -0.081 0.000 1.170 39 A CA 2.069 54.063 52.037 -0.072 0.000 0.636 39 A CB -0.849 18.101 19.000 -0.083 0.000 0.810 39 A HN 0.477 nan 8.150 nan 0.000 0.448 40 A N -0.410 122.319 122.820 -0.152 0.000 1.898 40 A HA 0.049 4.364 4.320 -0.008 0.000 0.214 40 A C 2.063 179.664 177.584 0.029 0.000 1.183 40 A CA 1.288 53.248 52.037 -0.129 0.000 0.622 40 A CB -0.524 18.250 19.000 -0.377 0.000 0.824 40 A HN 0.427 nan 8.150 nan 0.000 0.444 41 I N 0.174 120.827 120.570 0.138 0.000 2.208 41 I HA -0.311 3.854 4.170 -0.008 0.000 0.245 41 I C 2.933 179.119 176.117 0.115 0.000 1.097 41 I CA 1.209 62.645 61.300 0.227 0.000 1.363 41 I CB -0.225 37.967 38.000 0.320 0.000 1.051 41 I HN 0.342 nan 8.210 nan 0.000 0.413 42 A N 0.582 123.444 122.820 0.071 0.000 1.948 42 A HA -0.225 4.090 4.320 -0.008 0.000 0.220 42 A C 2.311 179.906 177.584 0.018 0.000 1.177 42 A CA 1.830 53.898 52.037 0.051 0.000 0.636 42 A CB -0.931 18.085 19.000 0.026 0.000 0.815 42 A HN 0.461 nan 8.150 nan 0.000 0.449 43 I N -0.761 119.795 120.570 -0.024 0.000 2.353 43 I HA -0.189 3.976 4.170 -0.008 0.000 0.248 43 I C 2.280 178.324 176.117 -0.121 0.000 1.119 43 I CA 0.779 62.045 61.300 -0.058 0.000 1.417 43 I CB -0.264 37.694 38.000 -0.069 0.000 1.078 43 I HN 0.291 nan 8.210 nan 0.000 0.421 44 L N 0.373 121.457 121.223 -0.232 0.000 2.056 44 L HA -0.186 4.149 4.340 -0.008 0.000 0.207 44 L C 2.366 179.020 176.870 -0.360 0.000 1.078 44 L CA 1.402 55.875 54.840 -0.610 0.000 0.749 44 L CB -0.519 40.782 42.059 -1.263 0.000 0.901 44 L HN 0.212 nan 8.230 nan 0.000 0.433 45 E N -0.359 119.871 120.200 0.050 0.000 2.209 45 E HA -0.266 4.079 4.350 -0.008 0.000 0.196 45 E C 1.923 178.615 176.600 0.153 0.000 0.993 45 E CA 1.169 57.742 56.400 0.288 0.000 0.819 45 E CB 0.135 29.997 29.700 0.270 0.000 0.745 45 E HN 0.316 nan 8.360 nan 0.000 0.477 46 E N 0.399 120.635 120.200 0.060 0.000 2.201 46 E HA -0.028 4.317 4.350 -0.008 0.000 0.193 46 E C 0.193 176.818 176.600 0.043 0.000 0.957 46 E CA 0.527 56.956 56.400 0.048 0.000 0.858 46 E CB 0.494 30.210 29.700 0.027 0.000 0.816 46 E HN 0.290 nan 8.360 nan 0.000 0.475 47 E N -1.972 118.236 120.200 0.014 0.000 2.442 47 E HA 0.155 4.500 4.350 -0.008 0.000 0.271 47 E C -1.131 175.521 176.600 0.087 0.000 1.002 47 E CA -1.008 55.429 56.400 0.062 0.000 0.864 47 E CB -0.142 29.599 29.700 0.068 0.000 1.573 47 E HN 0.000 nan 8.360 nan 0.000 0.456 48 W N 2.043 123.300 121.300 -0.071 0.000 2.416 48 W HA 0.426 5.083 4.660 -0.005 0.000 0.318 48 W C -1.348 175.094 176.519 -0.128 0.000 1.150 48 W CA -0.798 56.505 57.345 -0.071 0.000 1.392 48 W CB 0.483 29.937 29.460 -0.010 0.000 1.311 48 W HN 0.246 nan 8.180 nan 0.000 0.436 49 V N 8.329 128.127 119.914 -0.194 0.000 2.357 49 V HA 0.091 4.206 4.120 -0.008 0.000 0.284 49 V C 1.017 176.778 176.094 -0.555 0.000 1.018 49 V CA -0.441 61.632 62.300 -0.379 0.000 0.841 49 V CB 1.450 33.106 31.823 -0.279 0.000 0.991 49 V HN 0.637 nan 8.190 nan 0.000 0.437 50 Q N 4.236 123.521 119.800 -0.859 0.000 2.137 50 Q HA 0.103 4.438 4.340 -0.008 0.000 0.198 50 Q C 0.178 175.794 176.000 -0.639 0.000 0.960 50 Q CA 0.961 55.983 55.803 -1.302 0.000 0.847 50 Q CB 0.291 28.049 28.738 -1.634 0.000 0.915 50 Q HN 0.490 nan 8.270 nan 0.000 0.448 51 V N 1.159 120.810 119.914 -0.439 0.000 2.760 51 V HA 0.452 4.567 4.120 -0.008 0.000 0.309 51 V C -0.943 175.011 176.094 -0.234 0.000 1.077 51 V CA -0.793 61.334 62.300 -0.288 0.000 0.910 51 V CB 2.073 33.703 31.823 -0.321 0.000 1.008 51 V HN 0.188 nan 8.190 nan 0.000 0.424 52 I N 5.004 125.490 120.570 -0.140 0.000 2.436 52 I HA 0.498 4.663 4.170 -0.008 0.000 0.289 52 I C -0.701 175.380 176.117 -0.060 0.000 1.010 52 I CA -0.427 60.822 61.300 -0.086 0.000 1.098 52 I CB 1.847 39.846 38.000 -0.002 0.000 1.266 52 I HN 0.372 nan 8.210 nan 0.000 0.434 53 I N 5.403 125.920 120.570 -0.088 0.000 2.339 53 I HA 0.359 4.524 4.170 -0.008 0.000 0.290 53 I C -0.536 175.566 176.117 -0.025 0.000 0.994 53 I CA -0.442 60.811 61.300 -0.079 0.000 1.191 53 I CB 1.426 39.325 38.000 -0.169 0.000 1.343 53 I HN 0.571 nan 8.210 nan 0.000 0.458 54 C N 6.136 125.454 119.300 0.031 0.000 2.481 54 C HA 0.444 4.899 4.460 -0.008 0.000 0.324 54 C C 0.115 175.141 174.990 0.060 0.000 1.170 54 C CA -0.482 58.580 59.018 0.073 0.000 1.361 54 C CB 1.241 29.118 27.740 0.228 0.000 1.977 54 C HN 0.896 nan 8.230 nan 0.000 0.459 55 E N 3.073 123.290 120.200 0.028 0.000 2.442 55 E HA 0.092 4.437 4.350 -0.008 0.000 0.262 55 E C 0.937 177.575 176.600 0.063 0.000 1.004 55 E CA 0.726 57.149 56.400 0.040 0.000 0.928 55 E CB 0.946 30.657 29.700 0.019 0.000 0.937 55 E HN 0.745 nan 8.360 nan 0.000 0.446 56 Q N 3.480 123.330 119.800 0.083 0.000 2.062 56 Q HA -0.003 4.332 4.340 -0.008 0.000 0.196 56 Q C 0.547 176.563 176.000 0.027 0.000 0.967 56 Q CA 1.357 57.212 55.803 0.086 0.000 0.832 56 Q CB 0.141 28.958 28.738 0.132 0.000 0.899 56 Q HN 0.371 nan 8.270 nan 0.000 0.442 57 R N 0.773 121.269 120.500 -0.006 0.000 4.138 57 R HA 0.340 4.675 4.340 -0.008 0.000 0.206 57 R C -0.853 175.407 176.300 -0.067 0.000 1.667 57 R CA 0.166 56.214 56.100 -0.087 0.000 1.481 57 R CB -0.635 29.582 30.300 -0.138 0.000 1.388 57 R HN 0.316 nan 8.270 nan 0.000 0.776 58 M N 1.366 120.937 119.600 -0.049 0.000 2.537 58 M HA 0.460 4.935 4.480 -0.008 0.000 0.324 58 M C -1.935 174.335 176.300 -0.050 0.000 1.187 58 M CA -2.155 53.115 55.300 -0.050 0.000 0.993 58 M CB 1.745 34.313 32.600 -0.054 0.000 1.666 58 M HN 0.047 nan 8.290 nan 0.000 0.461 59 P HA 0.209 nan 4.420 nan 0.000 0.268 59 P C 0.529 177.809 177.300 -0.034 0.000 1.204 59 P CA 0.635 63.710 63.100 -0.042 0.000 0.768 59 P CB 0.584 32.260 31.700 -0.040 0.000 0.842 60 G N 2.858 111.643 108.800 -0.025 0.000 3.031 60 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.289 60 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.289 60 G C 0.010 174.907 174.900 -0.005 0.000 1.393 60 G CA -0.279 44.812 45.100 -0.015 0.000 1.010 60 G HN 0.720 nan 8.290 nan 0.000 0.579 61 R N 2.563 123.062 120.500 -0.001 0.000 2.254 61 R HA 0.522 4.857 4.340 -0.008 0.000 0.318 61 R C 1.051 177.367 176.300 0.028 0.000 1.031 61 R CA 0.436 56.551 56.100 0.025 0.000 0.905 61 R CB 0.578 30.904 30.300 0.042 0.000 1.050 61 R HN 0.818 nan 8.270 nan 0.000 0.456 62 T N 0.641 115.223 114.554 0.046 0.000 2.856 62 T HA 0.075 4.420 4.350 -0.008 0.000 0.306 62 T C 1.595 176.368 174.700 0.120 0.000 1.062 62 T CA -0.269 61.865 62.100 0.056 0.000 1.083 62 T CB 1.333 70.229 68.868 0.046 0.000 0.984 62 T HN 0.659 nan 8.240 nan 0.000 0.542 63 G N 0.437 109.307 108.800 0.118 0.000 2.529 63 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.219 63 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.219 63 G C 1.643 176.664 174.900 0.201 0.000 1.177 63 G CA 1.680 46.895 45.100 0.191 0.000 0.773 63 G HN 1.295 nan 8.290 nan 0.000 0.573 64 V N -0.839 119.150 119.914 0.125 0.000 2.358 64 V HA -0.138 3.977 4.120 -0.008 0.000 0.246 64 V C 2.166 178.305 176.094 0.075 0.000 1.047 64 V CA 2.781 65.130 62.300 0.082 0.000 1.035 64 V CB -0.529 31.325 31.823 0.051 0.000 0.658 64 V HN 0.372 nan 8.190 nan 0.000 0.452 65 D N -0.483 119.975 120.400 0.097 0.000 2.117 65 D HA -0.227 4.408 4.640 -0.008 0.000 0.197 65 D C 2.000 178.389 176.300 0.148 0.000 0.987 65 D CA 1.809 55.867 54.000 0.096 0.000 0.829 65 D CB -0.170 40.685 40.800 0.092 0.000 0.961 65 D HN 0.542 nan 8.370 nan 0.000 0.460 66 F N 1.574 121.548 119.950 0.041 0.000 2.095 66 F HA -0.143 4.380 4.527 -0.007 0.000 0.298 66 F C 2.176 178.022 175.800 0.077 0.000 1.104 66 F CA 1.274 59.308 58.000 0.056 0.000 1.232 66 F CB -0.690 38.334 39.000 0.042 0.000 0.987 66 F HN -0.057 nan 8.300 nan 0.000 0.475 67 L N -0.102 121.002 121.223 -0.200 0.000 2.240 67 L HA -0.127 4.208 4.340 -0.008 0.000 0.211 67 L C 2.452 179.225 176.870 -0.162 0.000 1.106 67 L CA 1.317 55.958 54.840 -0.332 0.000 0.793 67 L CB -1.015 40.967 42.059 -0.129 0.000 0.927 67 L HN 0.299 nan 8.230 nan 0.000 0.446 68 T N -2.428 112.084 114.554 -0.069 0.000 2.684 68 T HA -0.297 4.048 4.350 -0.008 0.000 0.267 68 T C 1.640 176.318 174.700 -0.037 0.000 1.036 68 T CA 1.526 63.604 62.100 -0.036 0.000 1.148 68 T CB -0.373 68.489 68.868 -0.010 0.000 0.863 68 T HN 0.420 nan 8.240 nan 0.000 0.436 69 E N 1.018 121.199 120.200 -0.032 0.000 2.085 69 E HA -0.148 4.197 4.350 -0.008 0.000 0.194 69 E C 2.166 178.761 176.600 -0.009 0.000 0.994 69 E CA 1.354 57.748 56.400 -0.010 0.000 0.801 69 E CB -0.271 29.462 29.700 0.055 0.000 0.743 69 E HN 0.459 nan 8.360 nan 0.000 0.453 70 V N 1.615 121.503 119.914 -0.043 0.000 2.427 70 V HA -0.237 3.878 4.120 -0.008 0.000 0.248 70 V C 2.662 178.834 176.094 0.130 0.000 1.051 70 V CA 2.092 64.463 62.300 0.118 0.000 1.048 70 V CB -0.832 30.892 31.823 -0.166 0.000 0.666 70 V HN 0.331 nan 8.190 nan 0.000 0.456 71 R N 0.569 121.089 120.500 0.033 0.000 2.092 71 R HA -0.175 4.160 4.340 -0.008 0.000 0.231 71 R C 2.142 178.455 176.300 0.021 0.000 1.119 71 R CA 1.840 57.971 56.100 0.051 0.000 0.970 71 R CB -0.192 30.120 30.300 0.019 0.000 0.864 71 R HN 0.605 nan 8.270 nan 0.000 0.440 72 E N -0.237 119.948 120.200 -0.024 0.000 2.110 72 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 72 E C 2.187 178.695 176.600 -0.154 0.000 0.988 72 E CA 1.172 57.529 56.400 -0.072 0.000 0.804 72 E CB 0.141 29.793 29.700 -0.080 0.000 0.745 72 E HN 0.351 nan 8.360 nan 0.000 0.458 73 R N -0.899 119.448 120.500 -0.256 0.000 2.167 73 R HA 0.078 4.413 4.340 -0.008 0.000 0.201 73 R C 0.397 176.263 176.300 -0.723 0.000 1.024 73 R CA 0.390 56.091 56.100 -0.666 0.000 1.053 73 R CB 0.527 30.070 30.300 -1.261 0.000 0.987 73 R HN 0.172 nan 8.270 nan 0.000 0.493 74 W N 1.939 123.257 121.300 0.029 0.000 2.433 74 W HA 0.319 4.972 4.660 -0.012 0.000 0.288 74 W C -2.357 174.205 176.519 0.072 0.000 0.986 74 W CA -1.921 55.463 57.345 0.065 0.000 1.680 74 W CB 1.025 30.533 29.460 0.081 0.000 1.615 74 W HN -0.047 nan 8.180 nan 0.000 0.416 75 P HA -0.169 nan 4.420 nan 0.000 0.220 75 P C 1.254 178.664 177.300 0.183 0.000 1.148 75 P CA 1.756 64.947 63.100 0.150 0.000 0.803 75 P CB 0.396 32.145 31.700 0.082 0.000 0.782 76 E N -0.899 119.436 120.200 0.225 0.000 2.268 76 E HA -0.039 4.306 4.350 -0.008 0.000 0.195 76 E C 0.262 177.074 176.600 0.353 0.000 0.995 76 E CA 0.699 57.244 56.400 0.241 0.000 0.836 76 E CB -0.633 29.248 29.700 0.302 0.000 0.763 76 E HN 0.244 nan 8.360 nan 0.000 0.491 77 T N 1.992 116.732 114.554 0.310 0.000 2.870 77 T HA 0.150 4.495 4.350 -0.008 0.000 0.300 77 T C 0.110 174.863 174.700 0.089 0.000 0.989 77 T CA -0.246 61.970 62.100 0.193 0.000 1.139 77 T CB 1.574 70.512 68.868 0.116 0.000 0.920 77 T HN -0.189 nan 8.240 nan 0.000 0.537 78 V N 5.582 125.482 119.914 -0.023 0.000 2.530 78 V HA 0.308 4.423 4.120 -0.008 0.000 0.282 78 V C 0.523 176.614 176.094 -0.005 0.000 1.048 78 V CA -0.371 61.791 62.300 -0.232 0.000 0.997 78 V CB 0.606 32.295 31.823 -0.223 0.000 0.987 78 V HN 0.720 nan 8.190 nan 0.000 0.477 79 R N 5.252 125.951 120.500 0.332 0.000 2.445 79 R HA 0.760 5.095 4.340 -0.008 0.000 0.308 79 R C -1.047 175.388 176.300 0.225 0.000 0.961 79 R CA -0.422 55.834 56.100 0.260 0.000 0.862 79 R CB 1.788 32.210 30.300 0.203 0.000 1.144 79 R HN 0.612 nan 8.270 nan 0.000 0.447 80 I N 4.016 124.649 120.570 0.105 0.000 2.478 80 I HA 0.352 4.517 4.170 -0.008 0.000 0.287 80 I C -0.404 175.757 176.117 0.074 0.000 1.042 80 I CA -0.804 60.542 61.300 0.078 0.000 1.067 80 I CB 1.757 39.765 38.000 0.012 0.000 1.233 80 I HN 0.388 nan 8.210 nan 0.000 0.431 81 I N 6.467 127.104 120.570 0.113 0.000 2.440 81 I HA 0.443 4.608 4.170 -0.008 0.000 0.294 81 I C -0.234 175.917 176.117 0.057 0.000 0.995 81 I CA -0.396 60.985 61.300 0.135 0.000 1.306 81 I CB 1.818 39.960 38.000 0.237 0.000 1.407 81 I HN 0.519 nan 8.210 nan 0.000 0.501 82 I N 4.443 125.024 120.570 0.019 0.000 2.569 82 I HA 0.449 4.614 4.170 -0.008 0.000 0.290 82 I C -0.860 175.266 176.117 0.015 0.000 1.088 82 I CA 0.108 61.365 61.300 -0.072 0.000 1.047 82 I CB 2.174 40.130 38.000 -0.072 0.000 1.237 82 I HN 0.611 nan 8.210 nan 0.000 0.421 83 T N 3.365 117.918 114.554 -0.001 0.000 3.012 83 T HA 0.404 4.749 4.350 -0.008 0.000 0.330 83 T C 0.412 175.181 174.700 0.116 0.000 1.321 83 T CA 0.011 62.180 62.100 0.115 0.000 1.067 83 T CB 1.393 70.400 68.868 0.232 0.000 1.235 83 T HN 0.744 nan 8.240 nan 0.000 0.479 84 G N 1.747 110.634 108.800 0.144 0.000 2.985 84 G HA2 0.079 4.034 3.960 -0.008 0.000 0.209 84 G HA3 0.079 4.034 3.960 -0.008 0.000 0.209 84 G C 0.091 175.104 174.900 0.187 0.000 1.165 84 G CA 0.031 45.210 45.100 0.132 0.000 0.776 84 G HN 0.671 nan 8.290 nan 0.000 0.541 85 Y N 2.956 123.309 120.300 0.088 0.000 2.587 85 Y HA 0.279 4.824 4.550 -0.009 0.000 0.344 85 Y C 0.632 176.595 175.900 0.105 0.000 1.061 85 Y CA -0.847 57.304 58.100 0.086 0.000 1.370 85 Y CB -0.157 38.354 38.460 0.085 0.000 1.163 85 Y HN -0.102 nan 8.280 nan 0.000 0.527 86 T N 6.497 120.879 114.554 -0.287 0.000 2.822 86 T HA -0.047 4.298 4.350 -0.008 0.000 0.288 86 T C -0.496 173.940 174.700 -0.439 0.000 0.991 86 T CA 0.012 61.940 62.100 -0.286 0.000 1.176 86 T CB -0.254 68.495 68.868 -0.199 0.000 0.951 86 T HN 0.469 nan 8.240 nan 0.000 0.526 87 D N 2.509 122.791 120.400 -0.197 0.000 2.351 87 D HA 0.285 4.920 4.640 -0.008 0.000 0.251 87 D C 0.459 176.689 176.300 -0.118 0.000 1.137 87 D CA -0.141 53.781 54.000 -0.131 0.000 0.879 87 D CB 0.704 41.481 40.800 -0.038 0.000 1.181 87 D HN 0.510 nan 8.370 nan 0.000 0.448 88 S N 0.439 116.112 115.700 -0.045 0.000 2.586 88 S HA 0.502 4.967 4.470 -0.008 0.000 0.274 88 S C 1.077 175.673 174.600 -0.007 0.000 1.281 88 S CA -0.499 57.708 58.200 0.012 0.000 1.035 88 S CB 1.795 65.059 63.200 0.108 0.000 0.962 88 S HN 0.432 nan 8.310 nan 0.000 0.512 89 A N 2.850 125.662 122.820 -0.014 0.000 1.968 89 A HA 0.029 4.344 4.320 -0.008 0.000 0.217 89 A C 2.253 179.824 177.584 -0.022 0.000 1.169 89 A CA 1.447 53.467 52.037 -0.029 0.000 0.638 89 A CB -1.435 17.551 19.000 -0.024 0.000 0.812 89 A HN 0.964 nan 8.150 nan 0.000 0.446 90 S N 0.081 115.782 115.700 0.002 0.000 2.359 90 S HA -0.278 4.187 4.470 -0.008 0.000 0.224 90 S C 2.029 176.634 174.600 0.009 0.000 1.035 90 S CA 1.703 59.908 58.200 0.009 0.000 1.018 90 S CB -0.586 62.631 63.200 0.027 0.000 0.876 90 S HN 0.625 nan 8.310 nan 0.000 0.448 91 M N 0.708 120.325 119.600 0.028 0.000 2.082 91 M HA -0.158 4.317 4.480 -0.008 0.000 0.258 91 M C 1.882 178.162 176.300 -0.032 0.000 1.069 91 M CA 1.607 56.925 55.300 0.029 0.000 1.102 91 M CB -0.317 32.337 32.600 0.091 0.000 1.336 91 M HN 0.235 nan 8.290 nan 0.000 0.404 92 M N 0.180 119.730 119.600 -0.083 0.000 2.086 92 M HA -0.124 4.351 4.480 -0.008 0.000 0.261 92 M C 2.461 178.705 176.300 -0.095 0.000 1.067 92 M CA 1.978 57.189 55.300 -0.148 0.000 1.116 92 M CB -1.980 30.515 32.600 -0.176 0.000 1.348 92 M HN 0.451 nan 8.290 nan 0.000 0.407 93 A N 0.212 122.997 122.820 -0.059 0.000 1.877 93 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 93 A C 2.481 180.047 177.584 -0.031 0.000 1.186 93 A CA 2.332 54.345 52.037 -0.041 0.000 0.620 93 A CB -1.081 17.903 19.000 -0.027 0.000 0.822 93 A HN 0.474 nan 8.150 nan 0.000 0.443 94 A N 0.162 122.970 122.820 -0.021 0.000 1.873 94 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 94 A C 2.128 179.704 177.584 -0.014 0.000 1.193 94 A CA 1.791 53.823 52.037 -0.009 0.000 0.629 94 A CB -0.777 18.227 19.000 0.006 0.000 0.826 94 A HN 0.524 nan 8.150 nan 0.000 0.447 95 I N -0.011 120.546 120.570 -0.022 0.000 2.208 95 I HA -0.295 3.870 4.170 -0.008 0.000 0.245 95 I C 2.083 178.175 176.117 -0.043 0.000 1.097 95 I CA 1.441 62.726 61.300 -0.025 0.000 1.363 95 I CB -0.460 37.513 38.000 -0.046 0.000 1.051 95 I HN 0.331 nan 8.210 nan 0.000 0.413 96 N N 0.483 119.151 118.700 -0.053 0.000 2.270 96 N HA -0.139 4.596 4.740 -0.008 0.000 0.181 96 N C 1.420 176.906 175.510 -0.042 0.000 1.016 96 N CA 1.035 54.054 53.050 -0.051 0.000 0.870 96 N CB -0.369 38.086 38.487 -0.053 0.000 0.979 96 N HN 0.308 nan 8.380 nan 0.000 0.431 97 D N 1.237 121.618 120.400 -0.033 0.000 2.104 97 D HA -0.066 4.569 4.640 -0.008 0.000 0.194 97 D C 0.713 176.994 176.300 -0.031 0.000 0.994 97 D CA 0.756 54.740 54.000 -0.026 0.000 0.830 97 D CB -0.277 40.512 40.800 -0.018 0.000 0.959 97 D HN 0.191 nan 8.370 nan 0.000 0.452 98 A N 0.153 122.953 122.820 -0.033 0.000 2.371 98 A HA 0.500 4.815 4.320 -0.008 0.000 0.257 98 A C 0.870 178.408 177.584 -0.076 0.000 1.089 98 A CA 0.206 52.216 52.037 -0.044 0.000 0.794 98 A CB 0.551 19.530 19.000 -0.034 0.000 1.029 98 A HN 0.141 nan 8.150 nan 0.000 0.488 99 G N 1.406 110.143 108.800 -0.104 0.000 2.741 99 G HA2 0.468 4.423 3.960 -0.008 0.000 0.301 99 G HA3 0.468 4.423 3.960 -0.008 0.000 0.301 99 G C -0.350 174.328 174.900 -0.370 0.000 0.834 99 G CA -0.157 44.831 45.100 -0.188 0.000 1.683 99 G HN 0.571 nan 8.290 nan 0.000 0.506 100 I N 1.070 121.474 120.570 -0.277 0.000 2.353 100 I HA 0.268 4.433 4.170 -0.008 0.000 0.293 100 I C 0.954 176.903 176.117 -0.280 0.000 0.992 100 I CA -0.724 60.421 61.300 -0.259 0.000 1.268 100 I CB 1.638 39.608 38.000 -0.050 0.000 1.387 100 I HN 0.587 nan 8.210 nan 0.000 0.478 101 H N 3.260 122.360 119.070 0.050 0.000 2.448 101 H HA 0.180 4.731 4.556 -0.008 0.000 0.292 101 H C -0.348 175.017 175.328 0.062 0.000 1.035 101 H CA 0.502 56.580 56.048 0.050 0.000 1.349 101 H CB 0.149 29.938 29.762 0.044 0.000 1.425 101 H HN 0.469 nan 8.280 nan 0.000 0.539 102 Q N -0.064 119.837 119.800 0.169 0.000 2.340 102 Q HA 0.267 4.602 4.340 -0.008 0.000 0.276 102 Q C -1.616 174.498 176.000 0.191 0.000 1.048 102 Q CA -0.789 55.103 55.803 0.149 0.000 0.832 102 Q CB 2.893 31.688 28.738 0.096 0.000 1.373 102 Q HN 0.216 nan 8.270 nan 0.000 0.409 103 F N 2.992 122.963 119.950 0.035 0.000 2.444 103 F HA 0.618 5.140 4.527 -0.009 0.000 0.342 103 F C -1.627 174.199 175.800 0.043 0.000 1.121 103 F CA -0.609 57.413 58.000 0.037 0.000 0.997 103 F CB 0.795 39.816 39.000 0.034 0.000 1.130 103 F HN 0.416 nan 8.300 nan 0.000 0.454 104 L N 4.448 125.301 121.223 -0.617 0.000 2.319 104 L HA 0.652 4.987 4.340 -0.008 0.000 0.267 104 L C -0.170 176.239 176.870 -0.768 0.000 1.011 104 L CA -0.963 53.568 54.840 -0.516 0.000 0.818 104 L CB 2.596 44.522 42.059 -0.221 0.000 1.316 104 L HN 0.710 nan 8.230 nan 0.000 0.432 105 T N -1.865 112.439 114.554 -0.418 0.000 2.942 105 T HA 0.551 4.896 4.350 -0.008 0.000 0.289 105 T C -0.546 174.135 174.700 -0.032 0.000 1.044 105 T CA -1.009 60.933 62.100 -0.263 0.000 1.023 105 T CB 2.071 70.860 68.868 -0.131 0.000 1.123 105 T HN 0.396 nan 8.240 nan 0.000 0.512 106 K N 1.666 122.084 120.400 0.030 0.000 2.156 106 K HA 0.574 4.889 4.320 -0.008 0.000 0.254 106 K C -2.315 174.302 176.600 0.028 0.000 0.950 106 K CA -2.018 54.323 56.287 0.089 0.000 0.849 106 K CB 1.193 33.763 32.500 0.117 0.000 1.100 106 K HN 0.544 nan 8.250 nan 0.000 0.434 107 P HA 0.159 nan 4.420 nan 0.000 0.276 107 P C -0.951 176.321 177.300 -0.048 0.000 1.244 107 P CA -0.499 62.529 63.100 -0.121 0.000 0.801 107 P CB 0.529 32.114 31.700 -0.192 0.000 1.006 108 W N 0.877 122.172 121.300 -0.009 0.000 2.578 108 W HA 0.495 5.151 4.660 -0.007 0.000 0.353 108 W C -1.023 175.517 176.519 0.035 0.000 1.088 108 W CA -0.873 56.474 57.345 0.003 0.000 1.235 108 W CB 0.004 29.452 29.460 -0.021 0.000 1.362 108 W HN 0.481 nan 8.180 nan 0.000 0.592 109 H N 2.349 121.585 119.070 0.276 0.000 2.458 109 H HA 0.236 4.787 4.556 -0.009 0.000 0.330 109 H C -1.664 173.894 175.328 0.382 0.000 1.111 109 H CA -1.621 54.546 56.048 0.197 0.000 1.245 109 H CB 2.326 32.144 29.762 0.093 0.000 1.456 109 H HN -0.070 nan 8.280 nan 0.000 0.488 110 P HA -0.204 nan 4.420 nan 0.000 0.216 110 P C 0.936 178.416 177.300 0.299 0.000 1.153 110 P CA 1.252 64.556 63.100 0.341 0.000 0.858 110 P CB 0.408 32.189 31.700 0.134 0.000 0.789 111 E N -0.550 119.938 120.200 0.480 0.000 2.152 111 E HA -0.171 4.174 4.350 -0.008 0.000 0.192 111 E C 2.114 178.838 176.600 0.208 0.000 0.983 111 E CA 0.776 57.361 56.400 0.309 0.000 0.818 111 E CB -0.337 29.523 29.700 0.268 0.000 0.758 111 E HN 0.422 nan 8.360 nan 0.000 0.467 112 Q N 0.486 120.434 119.800 0.246 0.000 2.083 112 Q HA -0.132 4.203 4.340 -0.008 0.000 0.198 112 Q C 2.281 178.340 176.000 0.098 0.000 0.969 112 Q CA 0.780 56.660 55.803 0.129 0.000 0.838 112 Q CB -0.027 28.785 28.738 0.124 0.000 0.900 112 Q HN 0.150 nan 8.270 nan 0.000 0.436 113 L N 0.522 121.817 121.223 0.120 0.000 1.994 113 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 113 L C 2.195 179.034 176.870 -0.053 0.000 1.071 113 L CA 1.602 56.422 54.840 -0.034 0.000 0.745 113 L CB -0.877 41.062 42.059 -0.198 0.000 0.892 113 L HN 0.429 nan 8.230 nan 0.000 0.431 114 L N -0.954 120.274 121.223 0.009 0.000 2.013 114 L HA -0.236 4.099 4.340 -0.008 0.000 0.212 114 L C 2.697 179.608 176.870 0.068 0.000 1.073 114 L CA 2.300 57.168 54.840 0.047 0.000 0.753 114 L CB -1.193 40.919 42.059 0.090 0.000 0.890 114 L HN 0.493 nan 8.230 nan 0.000 0.432 115 S N -1.706 114.032 115.700 0.063 0.000 2.368 115 S HA -0.209 4.256 4.470 -0.008 0.000 0.225 115 S C 2.212 176.835 174.600 0.039 0.000 1.030 115 S CA 1.618 59.851 58.200 0.056 0.000 0.999 115 S CB -0.488 62.740 63.200 0.048 0.000 0.844 115 S HN 0.636 nan 8.310 nan 0.000 0.459 116 S N 0.636 116.344 115.700 0.014 0.000 2.370 116 S HA -0.032 4.433 4.470 -0.008 0.000 0.226 116 S C 2.114 176.695 174.600 -0.030 0.000 1.033 116 S CA 1.216 59.412 58.200 -0.007 0.000 1.011 116 S CB -0.654 62.526 63.200 -0.034 0.000 0.852 116 S HN 0.701 nan 8.310 nan 0.000 0.457 117 A N 1.589 124.366 122.820 -0.073 0.000 1.858 117 A HA -0.109 4.206 4.320 -0.008 0.000 0.216 117 A C 2.107 179.710 177.584 0.031 0.000 1.190 117 A CA 1.487 53.423 52.037 -0.168 0.000 0.617 117 A CB -0.609 18.161 19.000 -0.384 0.000 0.827 117 A HN 0.493 nan 8.150 nan 0.000 0.443 118 R N -0.346 120.277 120.500 0.203 0.000 2.117 118 R HA -0.161 4.174 4.340 -0.008 0.000 0.243 118 R C 2.271 178.653 176.300 0.136 0.000 1.143 118 R CA 1.472 57.730 56.100 0.263 0.000 0.968 118 R CB -0.445 29.947 30.300 0.153 0.000 0.863 118 R HN 0.731 nan 8.270 nan 0.000 0.444 119 N N 0.634 119.383 118.700 0.082 0.000 2.171 119 N HA -0.124 4.611 4.740 -0.008 0.000 0.184 119 N C 1.692 177.231 175.510 0.049 0.000 1.021 119 N CA 1.276 54.360 53.050 0.056 0.000 0.854 119 N CB 0.053 38.566 38.487 0.043 0.000 0.994 119 N HN 0.194 nan 8.380 nan 0.000 0.426 120 A N 1.125 123.962 122.820 0.028 0.000 1.908 120 A HA -0.024 4.291 4.320 -0.008 0.000 0.218 120 A C 2.442 180.050 177.584 0.039 0.000 1.181 120 A CA 1.945 53.984 52.037 0.004 0.000 0.627 120 A CB -0.993 17.976 19.000 -0.052 0.000 0.818 120 A HN 0.484 nan 8.150 nan 0.000 0.445 121 A N -0.304 122.560 122.820 0.073 0.000 1.877 121 A HA -0.180 4.135 4.320 -0.008 0.000 0.216 121 A C 2.247 179.929 177.584 0.164 0.000 1.186 121 A CA 1.592 53.706 52.037 0.128 0.000 0.620 121 A CB -0.493 18.650 19.000 0.238 0.000 0.822 121 A HN 0.544 nan 8.150 nan 0.000 0.443 122 R N -1.271 119.297 120.500 0.114 0.000 2.120 122 R HA -0.102 4.233 4.340 -0.008 0.000 0.234 122 R C 2.284 178.632 176.300 0.081 0.000 1.123 122 R CA 1.627 57.779 56.100 0.088 0.000 0.975 122 R CB -0.386 29.949 30.300 0.057 0.000 0.866 122 R HN 0.763 nan 8.270 nan 0.000 0.446 123 M N -0.119 119.528 119.600 0.078 0.000 2.254 123 M HA -0.097 4.378 4.480 -0.008 0.000 0.265 123 M C 1.838 178.173 176.300 0.059 0.000 1.066 123 M CA 1.433 56.763 55.300 0.049 0.000 1.123 123 M CB -0.108 32.506 32.600 0.025 0.000 1.388 123 M HN 0.087 nan 8.290 nan 0.000 0.425 124 F N 0.928 120.848 119.950 -0.050 0.000 2.102 124 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 124 F C 1.958 177.757 175.800 -0.002 0.000 1.105 124 F CA 2.252 60.226 58.000 -0.044 0.000 1.239 124 F CB -0.867 38.099 39.000 -0.058 0.000 0.991 124 F HN 0.102 nan 8.300 nan 0.000 0.474 125 T N 1.748 116.338 114.554 0.061 0.000 2.720 125 T HA -0.195 4.150 4.350 -0.008 0.000 0.268 125 T C 2.173 176.825 174.700 -0.081 0.000 1.037 125 T CA 1.773 63.860 62.100 -0.021 0.000 1.144 125 T CB -0.480 68.444 68.868 0.094 0.000 0.864 125 T HN 0.240 nan 8.240 nan 0.000 0.444 126 L N 0.358 121.555 121.223 -0.043 0.000 2.005 126 L HA -0.074 4.261 4.340 -0.008 0.000 0.207 126 L C 3.046 179.874 176.870 -0.070 0.000 1.072 126 L CA 1.411 56.228 54.840 -0.038 0.000 0.744 126 L CB -0.769 41.283 42.059 -0.011 0.000 0.895 126 L HN 0.260 nan 8.230 nan 0.000 0.433 127 A N -0.320 122.446 122.820 -0.091 0.000 1.917 127 A HA -0.268 4.047 4.320 -0.008 0.000 0.219 127 A C 2.390 179.890 177.584 -0.141 0.000 1.182 127 A CA 1.803 53.782 52.037 -0.098 0.000 0.633 127 A CB -0.576 18.366 19.000 -0.096 0.000 0.819 127 A HN 0.327 nan 8.150 nan 0.000 0.448 128 R N -1.175 119.175 120.500 -0.250 0.000 2.073 128 R HA -0.066 4.269 4.340 -0.008 0.000 0.229 128 R C 2.220 178.441 176.300 -0.131 0.000 1.120 128 R CA 1.243 57.186 56.100 -0.261 0.000 0.967 128 R CB -0.156 29.857 30.300 -0.478 0.000 0.862 128 R HN 0.611 nan 8.270 nan 0.000 0.436 129 E N 0.395 120.532 120.200 -0.104 0.000 2.158 129 E HA -0.130 4.215 4.350 -0.008 0.000 0.191 129 E C 1.529 178.106 176.600 -0.039 0.000 0.982 129 E CA 0.402 56.771 56.400 -0.051 0.000 0.823 129 E CB -0.088 29.593 29.700 -0.031 0.000 0.766 129 E HN 0.300 nan 8.360 nan 0.000 0.468 130 N N 1.048 119.723 118.700 -0.043 0.000 2.192 130 N HA -0.211 4.524 4.740 -0.008 0.000 0.188 130 N C 1.736 177.230 175.510 -0.027 0.000 1.013 130 N CA 1.015 54.048 53.050 -0.029 0.000 0.863 130 N CB 0.044 38.515 38.487 -0.028 0.000 0.990 130 N HN 0.304 nan 8.380 nan 0.000 0.430 131 E N 0.673 120.851 120.200 -0.037 0.000 2.140 131 E HA -0.083 4.262 4.350 -0.008 0.000 0.191 131 E C 2.039 178.625 176.600 -0.023 0.000 0.973 131 E CA 0.056 56.439 56.400 -0.029 0.000 0.829 131 E CB 0.071 29.749 29.700 -0.036 0.000 0.781 131 E HN 0.250 nan 8.360 nan 0.000 0.466 132 R N 0.513 120.998 120.500 -0.027 0.000 2.091 132 R HA -0.115 4.220 4.340 -0.008 0.000 0.238 132 R C 2.491 178.783 176.300 -0.013 0.000 1.136 132 R CA 1.106 57.195 56.100 -0.018 0.000 0.959 132 R CB -0.141 30.148 30.300 -0.018 0.000 0.856 132 R HN 0.214 nan 8.270 nan 0.000 0.437 133 L N -0.249 120.966 121.223 -0.013 0.000 2.109 133 L HA -0.105 4.230 4.340 -0.008 0.000 0.207 133 L C 2.436 179.301 176.870 -0.008 0.000 1.086 133 L CA 1.025 55.859 54.840 -0.009 0.000 0.760 133 L CB -0.346 41.708 42.059 -0.008 0.000 0.910 133 L HN 0.161 nan 8.230 nan 0.000 0.437 134 S N 0.550 116.244 115.700 -0.009 0.000 2.348 134 S HA -0.132 4.333 4.470 -0.008 0.000 0.221 134 S C 2.009 176.605 174.600 -0.007 0.000 1.033 134 S CA 1.228 59.424 58.200 -0.008 0.000 1.010 134 S CB -0.414 62.781 63.200 -0.008 0.000 0.891 134 S HN 0.283 nan 8.310 nan 0.000 0.442 135 L N 1.283 122.500 121.223 -0.009 0.000 2.042 135 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 135 L C 2.627 179.493 176.870 -0.007 0.000 1.076 135 L CA 1.502 56.337 54.840 -0.008 0.000 0.749 135 L CB -0.698 41.355 42.059 -0.010 0.000 0.893 135 L HN 0.389 nan 8.230 nan 0.000 0.432 136 E N -0.168 120.028 120.200 -0.007 0.000 2.158 136 E HA -0.218 4.127 4.350 -0.008 0.000 0.191 136 E C 2.168 178.765 176.600 -0.005 0.000 0.982 136 E CA 1.162 57.558 56.400 -0.006 0.000 0.823 136 E CB -0.036 29.661 29.700 -0.006 0.000 0.766 136 E HN 0.484 nan 8.360 nan 0.000 0.468 137 M N 0.681 120.278 119.600 -0.005 0.000 2.132 137 M HA -0.131 4.344 4.480 -0.008 0.000 0.263 137 M C 2.145 178.443 176.300 -0.004 0.000 1.065 137 M CA 1.422 56.720 55.300 -0.004 0.000 1.122 137 M CB 0.062 32.660 32.600 -0.003 0.000 1.365 137 M HN -0.164 nan 8.290 nan 0.000 0.411 138 R N 0.740 121.237 120.500 -0.004 0.000 2.134 138 R HA -0.127 4.208 4.340 -0.008 0.000 0.248 138 R C 0.897 177.195 176.300 -0.004 0.000 1.143 138 R CA 1.540 57.637 56.100 -0.004 0.000 0.957 138 R CB -0.957 29.340 30.300 -0.005 0.000 0.867 138 R HN 0.433 nan 8.270 nan 0.000 0.441 139 L N 0.000 121.220 121.223 -0.004 0.000 2.949 139 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 139 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 139 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502