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 1rhg_1_B DATA FIRST_RESID 9 DATA SEQUENCE LPQSFLLKCL EQVRKIQGDG AALQEKLcAT YKLcHPEELV LLGHSLGIPW DATA SEQUENCE APLSScXXXX XXLAGcLSQL HSGLFLYQGL LQALEGISPE LGPTLDTLQL DATA SEQUENCE DVADFATTIW QQMEXXXXXX XXXXXXXXMP AFASAFQRRA GGVLVASHLQ DATA SEQUENCE SFLEVSYRVL RHLA 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.890 176.870 0.034 0.000 1.165 9 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 9 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 10 P HA 0.088 nan 4.420 nan 0.000 0.272 10 P C 0.491 177.879 177.300 0.148 0.000 1.223 10 P CA -0.571 62.583 63.100 0.089 0.000 0.784 10 P CB 1.120 32.863 31.700 0.071 0.000 0.923 11 Q N 1.674 121.532 119.800 0.097 0.000 2.234 11 Q HA -0.398 nan 4.340 nan 0.000 0.206 11 Q C 2.007 178.061 176.000 0.090 0.000 0.980 11 Q CA 4.096 59.950 55.803 0.086 0.000 0.869 11 Q CB -0.147 28.624 28.738 0.056 0.000 0.912 11 Q HN 0.730 9.042 8.270 0.070 0.000 0.436 12 S N -1.548 114.213 115.700 0.101 0.000 2.383 12 S HA -0.232 nan 4.470 nan 0.000 0.227 12 S C 1.620 176.290 174.600 0.118 0.000 1.026 12 S CA 2.626 60.880 58.200 0.089 0.000 0.981 12 S CB -0.706 62.547 63.200 0.088 0.000 0.818 12 S HN 0.103 8.440 8.310 0.102 0.034 0.472 13 F N 4.154 124.121 119.950 0.029 0.000 2.113 13 F HA -0.216 nan 4.527 nan 0.000 0.297 13 F C 0.989 176.823 175.800 0.057 0.000 1.103 13 F CA 2.649 60.674 58.000 0.041 0.000 1.248 13 F CB 0.230 39.249 39.000 0.031 0.000 0.999 13 F HN -0.851 7.501 8.300 0.280 0.116 0.475 14 L N -0.665 120.587 121.223 0.048 0.000 2.083 14 L HA -0.332 nan 4.340 nan 0.000 0.209 14 L C 1.617 178.448 176.870 -0.065 0.000 1.083 14 L CA 3.390 58.205 54.840 -0.043 0.000 0.752 14 L CB -0.339 41.760 42.059 0.067 0.000 0.899 14 L HN -0.097 8.260 8.230 0.211 0.000 0.433 15 L N -2.598 118.605 121.223 -0.033 0.000 2.156 15 L HA -0.434 nan 4.340 nan 0.000 0.208 15 L C 1.885 178.699 176.870 -0.093 0.000 1.095 15 L CA 3.343 58.160 54.840 -0.038 0.000 0.770 15 L CB -0.624 41.429 42.059 -0.010 0.000 0.914 15 L HN -0.205 8.027 8.230 0.002 0.000 0.439 16 K N 0.343 120.666 120.400 -0.128 0.000 2.025 16 K HA -0.341 nan 4.320 nan 0.000 0.207 16 K C 2.178 178.642 176.600 -0.228 0.000 1.049 16 K CA 3.586 59.784 56.287 -0.147 0.000 0.933 16 K CB -0.098 32.327 32.500 -0.125 0.000 0.714 16 K HN -0.515 7.591 8.250 -0.109 0.078 0.438 17 C N -0.505 118.581 119.300 -0.358 0.000 2.413 17 C HA -0.248 nan 4.460 nan 0.000 0.276 17 C C 2.254 177.077 174.990 -0.279 0.000 1.248 17 C CA 4.213 63.054 59.018 -0.296 0.000 1.742 17 C CB -1.844 25.744 27.740 -0.253 0.000 2.017 17 C HN 0.287 8.206 8.230 -0.519 0.000 0.481 18 L N -0.082 121.044 121.223 -0.162 0.000 2.042 18 L HA -0.444 nan 4.340 nan 0.000 0.210 18 L C 1.495 178.225 176.870 -0.233 0.000 1.076 18 L CA 3.522 58.249 54.840 -0.188 0.000 0.749 18 L CB -0.410 41.568 42.059 -0.135 0.000 0.893 18 L HN 0.193 8.358 8.230 -0.109 0.000 0.432 19 E N -1.568 118.518 120.200 -0.191 0.000 2.058 19 E HA -0.509 nan 4.350 nan 0.000 0.194 19 E C 2.329 178.805 176.600 -0.206 0.000 0.997 19 E CA 3.284 59.585 56.400 -0.165 0.000 0.801 19 E CB -0.261 29.367 29.700 -0.120 0.000 0.746 19 E HN -0.442 7.817 8.360 -0.169 0.000 0.450 20 Q N -0.872 118.762 119.800 -0.276 0.000 2.016 20 Q HA -0.303 nan 4.340 nan 0.000 0.200 20 Q C 2.623 178.325 176.000 -0.497 0.000 0.978 20 Q CA 3.190 58.773 55.803 -0.366 0.000 0.833 20 Q CB 0.210 28.674 28.738 -0.457 0.000 0.895 20 Q HN -0.647 7.460 8.270 -0.270 0.001 0.427 21 V N 0.760 120.268 119.914 -0.676 0.000 2.380 21 V HA -0.435 nan 4.120 nan 0.000 0.251 21 V C 2.102 178.027 176.094 -0.283 0.000 1.063 21 V CA 4.609 66.606 62.300 -0.504 0.000 1.055 21 V CB -1.020 30.563 31.823 -0.400 0.000 0.657 21 V HN 0.316 8.064 8.190 -0.737 0.000 0.455 22 R N -1.815 118.532 120.500 -0.254 0.000 2.153 22 R HA -0.230 nan 4.340 nan 0.000 0.218 22 R C 2.056 178.270 176.300 -0.142 0.000 1.072 22 R CA 2.732 58.722 56.100 -0.185 0.000 0.990 22 R CB -0.335 29.855 30.300 -0.184 0.000 0.889 22 R HN 0.023 8.105 8.270 -0.285 0.017 0.452 23 K N 0.813 121.125 120.400 -0.148 0.000 2.044 23 K HA -0.170 nan 4.320 nan 0.000 0.204 23 K C 2.238 178.784 176.600 -0.090 0.000 1.049 23 K CA 3.293 59.516 56.287 -0.106 0.000 0.945 23 K CB -0.150 32.290 32.500 -0.101 0.000 0.724 23 K HN -0.597 7.438 8.250 -0.185 0.104 0.440 24 I N -0.092 120.414 120.570 -0.106 0.000 2.163 24 I HA -0.626 nan 4.170 nan 0.000 0.243 24 I C 1.990 178.069 176.117 -0.063 0.000 1.085 24 I CA 4.057 65.317 61.300 -0.067 0.000 1.347 24 I CB -0.255 37.714 38.000 -0.053 0.000 1.044 24 I HN 0.004 8.124 8.210 -0.151 0.000 0.408 25 Q N -1.428 118.323 119.800 -0.081 0.000 2.084 25 Q HA -0.360 nan 4.340 nan 0.000 0.202 25 Q C 3.033 178.999 176.000 -0.056 0.000 0.978 25 Q CA 3.395 59.158 55.803 -0.065 0.000 0.844 25 Q CB -0.344 28.348 28.738 -0.078 0.000 0.898 25 Q HN 0.372 8.576 8.270 -0.110 0.000 0.426 26 G N -1.234 107.528 108.800 -0.063 0.000 2.432 26 G HA2 -0.342 nan 3.960 nan 0.000 0.219 26 G HA3 -0.342 nan 3.960 nan 0.000 0.219 26 G C 0.854 175.729 174.900 -0.042 0.000 1.135 26 G CA 1.756 46.825 45.100 -0.052 0.000 0.767 26 G HN -0.099 8.145 8.290 -0.076 0.000 0.550 27 D N 2.744 123.119 120.400 -0.042 0.000 2.117 27 D HA -0.195 nan 4.640 nan 0.000 0.198 27 D C 2.551 178.834 176.300 -0.029 0.000 0.982 27 D CA 3.039 57.019 54.000 -0.033 0.000 0.828 27 D CB -0.571 40.212 40.800 -0.029 0.000 0.967 27 D HN -0.025 8.230 8.370 -0.048 0.085 0.464 28 G N -1.271 107.511 108.800 -0.029 0.000 2.450 28 G HA2 -0.293 nan 3.960 nan 0.000 0.220 28 G HA3 -0.293 nan 3.960 nan 0.000 0.220 28 G C 0.635 175.523 174.900 -0.021 0.000 1.130 28 G CA 2.003 47.089 45.100 -0.024 0.000 0.760 28 G HN 0.179 8.449 8.290 -0.034 0.000 0.557 29 A N 1.039 123.844 122.820 -0.025 0.000 1.970 29 A HA -0.042 nan 4.320 nan 0.000 0.216 29 A C 1.803 179.371 177.584 -0.026 0.000 1.170 29 A CA 2.420 54.444 52.037 -0.022 0.000 0.645 29 A CB -0.735 18.251 19.000 -0.024 0.000 0.816 29 A HN -0.248 7.783 8.150 -0.029 0.101 0.447 30 A N -0.225 122.578 122.820 -0.028 0.000 1.902 30 A HA -0.249 nan 4.320 nan 0.000 0.217 30 A C 1.760 179.325 177.584 -0.032 0.000 1.181 30 A CA 2.847 54.866 52.037 -0.031 0.000 0.623 30 A CB -0.721 18.261 19.000 -0.030 0.000 0.818 30 A HN -0.389 7.661 8.150 -0.029 0.082 0.443 31 L N -1.123 120.083 121.223 -0.028 0.000 1.955 31 L HA -0.462 nan 4.340 nan 0.000 0.213 31 L C 1.864 178.717 176.870 -0.029 0.000 1.072 31 L CA 3.242 58.066 54.840 -0.027 0.000 0.755 31 L CB -0.390 41.655 42.059 -0.024 0.000 0.888 31 L HN -0.233 7.981 8.230 -0.026 0.000 0.432 32 Q N -2.624 117.162 119.800 -0.024 0.000 2.112 32 Q HA -0.515 nan 4.340 nan 0.000 0.206 32 Q C 2.411 178.391 176.000 -0.034 0.000 0.987 32 Q CA 3.564 59.353 55.803 -0.023 0.000 0.858 32 Q CB -0.335 28.396 28.738 -0.012 0.000 0.905 32 Q HN -0.057 8.200 8.270 -0.022 0.000 0.420 33 E N -0.619 119.559 120.200 -0.037 0.000 2.110 33 E HA -0.349 nan 4.350 nan 0.000 0.193 33 E C 2.254 178.815 176.600 -0.065 0.000 0.988 33 E CA 3.023 59.395 56.400 -0.046 0.000 0.804 33 E CB -0.212 29.464 29.700 -0.040 0.000 0.745 33 E HN -0.129 8.211 8.360 -0.032 0.001 0.458 34 K N -0.753 119.606 120.400 -0.069 0.000 2.002 34 K HA -0.253 nan 4.320 nan 0.000 0.209 34 K C 2.680 179.193 176.600 -0.145 0.000 1.048 34 K CA 2.388 58.613 56.287 -0.104 0.000 0.930 34 K CB -0.482 31.966 32.500 -0.086 0.000 0.714 34 K HN -0.509 7.626 8.250 -0.054 0.082 0.438 35 L N -1.282 119.895 121.223 -0.076 0.000 2.043 35 L HA -0.390 nan 4.340 nan 0.000 0.212 35 L C 2.358 179.196 176.870 -0.054 0.000 1.075 35 L CA 3.225 58.056 54.840 -0.016 0.000 0.752 35 L CB -0.453 41.627 42.059 0.035 0.000 0.891 35 L HN 0.136 8.337 8.230 -0.048 0.000 0.432 36 c N -1.407 117.150 118.600 -0.070 0.000 2.476 36 c HA -0.362 nan 4.570 nan 0.000 0.278 36 c C 1.998 176.027 174.090 -0.103 0.000 1.274 36 c CA 3.298 59.578 56.329 -0.081 0.000 1.713 36 c CB -1.928 40.528 42.510 -0.089 0.000 2.039 36 c HN 0.053 8.246 8.230 -0.065 -0.002 0.484 37 A N -0.500 122.248 122.820 -0.120 0.000 1.858 37 A HA -0.290 nan 4.320 nan 0.000 0.216 37 A C 2.014 179.492 177.584 -0.177 0.000 1.190 37 A CA 3.100 55.063 52.037 -0.123 0.000 0.617 37 A CB -0.521 18.409 19.000 -0.115 0.000 0.827 37 A HN 0.148 8.230 8.150 -0.113 0.000 0.443 38 T N -1.605 112.762 114.554 -0.312 0.000 2.896 38 T HA -0.114 nan 4.350 nan 0.000 0.263 38 T C 1.152 175.486 174.700 -0.610 0.000 1.050 38 T CA 2.846 64.632 62.100 -0.523 0.000 1.140 38 T CB 0.428 68.813 68.868 -0.805 0.000 0.877 38 T HN 0.034 8.089 8.240 -0.308 0.000 0.457 39 Y N -2.738 117.555 120.300 -0.012 0.000 2.481 39 Y HA 0.119 nan 4.550 nan 0.000 0.247 39 Y C -0.137 175.764 175.900 0.002 0.000 1.151 39 Y CA -1.734 56.367 58.100 0.002 0.000 1.238 39 Y CB 0.872 39.336 38.460 0.007 0.000 1.179 39 Y HN -0.485 7.568 8.280 -0.378 0.000 0.524 40 K N -4.311 116.114 120.400 0.041 0.000 3.130 40 K HA -0.350 nan 4.320 nan 0.000 0.282 40 K C -0.466 176.147 176.600 0.022 0.000 1.145 40 K CA 0.842 57.140 56.287 0.017 0.000 0.831 40 K CB -3.029 29.492 32.500 0.035 0.000 1.226 40 K HN 0.120 8.349 8.250 -0.036 0.000 0.478 41 L N -0.880 120.376 121.223 0.055 0.000 2.375 41 L HA 0.046 nan 4.340 nan 0.000 0.276 41 L C -0.247 176.591 176.870 -0.054 0.000 1.162 41 L CA 0.044 54.906 54.840 0.037 0.000 0.991 41 L CB -1.222 40.885 42.059 0.079 0.000 1.315 41 L HN -0.588 7.641 8.230 0.093 0.057 0.431 42 c N 1.475 119.962 118.600 -0.188 0.000 2.974 42 c HA 0.173 nan 4.570 nan 0.000 0.282 42 c C -0.328 173.497 174.090 -0.441 0.000 1.292 42 c CA -0.295 55.826 56.329 -0.346 0.000 1.710 42 c CB 0.152 42.334 42.510 -0.546 0.000 2.036 42 c HN -0.036 8.044 8.230 -0.195 0.033 0.629 43 H N -0.621 118.476 119.070 0.045 0.000 3.108 43 H HA 0.289 nan 4.556 nan 0.000 0.301 43 H C -2.185 173.174 175.328 0.052 0.000 1.139 43 H CA -2.979 53.097 56.048 0.046 0.000 1.552 43 H CB 0.649 30.437 29.762 0.044 0.000 1.663 43 H HN -0.601 7.652 8.280 -0.046 0.000 0.517 44 P HA -0.260 nan 4.420 nan 0.000 0.217 44 P C 0.993 178.370 177.300 0.128 0.000 1.148 44 P CA 2.177 65.344 63.100 0.112 0.000 0.834 44 P CB 0.438 32.209 31.700 0.118 0.000 0.783 45 E N -1.232 119.052 120.200 0.139 0.000 2.049 45 E HA -0.397 nan 4.350 nan 0.000 0.198 45 E C 2.711 179.373 176.600 0.104 0.000 1.007 45 E CA 3.646 60.113 56.400 0.112 0.000 0.809 45 E CB -1.049 28.703 29.700 0.086 0.000 0.749 45 E HN 0.470 8.890 8.360 0.155 0.034 0.450 46 E N -1.589 118.685 120.200 0.123 0.000 2.267 46 E HA -0.237 nan 4.350 nan 0.000 0.197 46 E C 1.754 178.420 176.600 0.109 0.000 0.998 46 E CA 2.084 58.552 56.400 0.113 0.000 0.830 46 E CB -0.179 29.605 29.700 0.139 0.000 0.751 46 E HN -0.443 8.014 8.360 0.161 0.000 0.491 47 L N -3.205 118.083 121.223 0.109 0.000 2.607 47 L HA 0.120 nan 4.340 nan 0.000 0.228 47 L C 1.200 178.129 176.870 0.098 0.000 1.123 47 L CA -0.017 54.883 54.840 0.101 0.000 0.890 47 L CB 0.287 42.387 42.059 0.068 0.000 1.103 47 L HN -0.394 7.734 8.230 0.110 0.168 0.468 48 V N 1.670 121.647 119.914 0.105 0.000 2.453 48 V HA -0.358 nan 4.120 nan 0.000 0.252 48 V C 1.241 177.403 176.094 0.113 0.000 1.068 48 V CA 3.696 66.066 62.300 0.117 0.000 1.070 48 V CB -0.346 31.538 31.823 0.102 0.000 0.664 48 V HN -0.465 7.610 8.190 0.103 0.176 0.461 49 L N -3.689 117.593 121.223 0.098 0.000 2.240 49 L HA -0.122 nan 4.340 nan 0.000 0.211 49 L C 2.089 179.019 176.870 0.099 0.000 1.106 49 L CA 2.465 57.364 54.840 0.098 0.000 0.793 49 L CB -0.447 41.650 42.059 0.064 0.000 0.927 49 L HN -0.229 8.029 8.230 0.090 0.027 0.446 50 L N -0.788 120.494 121.223 0.100 0.000 2.217 50 L HA -0.162 nan 4.340 nan 0.000 0.211 50 L C 1.831 178.774 176.870 0.121 0.000 1.107 50 L CA 1.522 56.423 54.840 0.102 0.000 0.783 50 L CB -1.512 40.619 42.059 0.122 0.000 0.919 50 L HN 0.209 8.359 8.230 0.103 0.141 0.442 51 G N -2.614 106.268 108.800 0.136 0.000 2.479 51 G HA2 -0.432 nan 3.960 nan 0.000 0.220 51 G HA3 -0.432 nan 3.960 nan 0.000 0.220 51 G C 0.828 175.844 174.900 0.195 0.000 1.115 51 G CA 2.352 47.547 45.100 0.160 0.000 0.757 51 G HN -0.234 8.115 8.290 0.128 0.018 0.560 52 H N 2.388 121.502 119.070 0.074 0.000 2.276 52 H HA -0.092 nan 4.556 nan 0.000 0.301 52 H C 1.558 176.912 175.328 0.042 0.000 1.073 52 H CA 2.831 58.911 56.048 0.052 0.000 1.311 52 H CB -0.301 29.487 29.762 0.042 0.000 1.379 52 H HN -0.451 7.833 8.280 0.254 0.149 0.494 53 S N -0.856 114.972 115.700 0.214 0.000 2.368 53 S HA -0.241 nan 4.470 nan 0.000 0.225 53 S C 1.634 176.291 174.600 0.094 0.000 1.030 53 S CA 2.929 61.185 58.200 0.094 0.000 0.999 53 S CB 0.329 63.523 63.200 -0.012 0.000 0.844 53 S HN -0.643 7.749 8.310 0.137 0.000 0.459 54 L N -2.292 118.993 121.223 0.102 0.000 2.376 54 L HA -0.124 nan 4.340 nan 0.000 0.219 54 L C 0.204 177.079 176.870 0.009 0.000 1.133 54 L CA 0.631 55.516 54.840 0.075 0.000 0.816 54 L CB 0.342 42.507 42.059 0.177 0.000 0.933 54 L HN -0.028 8.268 8.230 0.125 0.008 0.449 55 G N -2.347 106.491 108.800 0.064 0.000 2.249 55 G HA2 -0.374 nan 3.960 nan 0.000 0.273 55 G HA3 -0.374 nan 3.960 nan 0.000 0.273 55 G C 0.090 175.010 174.900 0.034 0.000 1.036 55 G CA 0.162 45.282 45.100 0.034 0.000 0.824 55 G HN -0.723 7.474 8.290 0.119 0.165 0.504 56 I N 2.006 122.638 120.570 0.104 0.000 2.587 56 I HA -0.031 nan 4.170 nan 0.000 0.284 56 I C -0.724 175.479 176.117 0.143 0.000 1.134 56 I CA -1.461 59.924 61.300 0.141 0.000 1.410 56 I CB -0.081 38.038 38.000 0.198 0.000 1.392 56 I HN -0.552 7.738 8.210 0.133 0.000 0.545 57 P HA 0.038 nan 4.420 nan 0.000 0.274 57 P C -1.765 175.631 177.300 0.160 0.000 1.246 57 P CA -0.608 62.548 63.100 0.094 0.000 0.795 57 P CB 0.818 32.517 31.700 -0.001 0.000 1.006 58 W N 0.388 121.679 121.300 -0.015 0.000 2.573 58 W HA 0.158 nan 4.660 nan 0.000 0.326 58 W C -1.954 174.559 176.519 -0.010 0.000 1.049 58 W CA -1.495 55.856 57.345 0.010 0.000 1.220 58 W CB 2.431 31.907 29.460 0.026 0.000 1.373 58 W HN -0.065 8.265 8.180 0.249 0.000 0.507 59 A N 8.733 131.082 122.820 -0.785 0.000 2.253 59 A HA 0.371 nan 4.320 nan 0.000 0.316 59 A C -2.507 174.762 177.584 -0.525 0.000 1.327 59 A CA -2.480 49.252 52.037 -0.508 0.000 0.917 59 A CB 0.288 18.988 19.000 -0.501 0.000 1.162 59 A HN 0.206 7.646 8.150 -1.182 0.000 0.535 60 P HA 0.113 nan 4.420 nan 0.000 0.280 60 P C -1.913 175.495 177.300 0.181 0.000 1.244 60 P CA -0.008 63.196 63.100 0.173 0.000 0.784 60 P CB 1.199 33.049 31.700 0.250 0.000 0.913 61 L N 1.485 122.814 121.223 0.178 0.000 2.481 61 L HA 0.162 nan 4.340 nan 0.000 0.253 61 L C 0.882 177.799 176.870 0.078 0.000 1.071 61 L CA 2.057 56.957 54.840 0.100 0.000 1.189 61 L CB 0.956 42.998 42.059 -0.028 0.000 2.356 61 L HN 0.267 8.627 8.230 0.218 0.000 0.545 62 S N 1.955 117.718 115.700 0.105 0.000 2.401 62 S HA -0.394 nan 4.470 nan 0.000 0.236 62 S C 1.143 175.794 174.600 0.086 0.000 1.058 62 S CA 3.574 61.830 58.200 0.094 0.000 1.151 62 S CB -0.809 62.464 63.200 0.121 0.000 1.049 62 S HN 0.388 8.785 8.310 0.146 0.000 0.432 63 S N 0.095 115.851 115.700 0.094 0.000 2.723 63 S HA -0.034 nan 4.470 nan 0.000 0.231 63 S C -0.139 174.499 174.600 0.063 0.000 0.967 63 S CA 0.276 58.520 58.200 0.074 0.000 0.958 63 S CB 0.007 63.252 63.200 0.075 0.000 0.778 63 S HN -0.155 8.225 8.310 0.117 0.000 0.537 72 A N -0.801 121.973 122.820 -0.076 0.000 1.971 72 A HA -0.390 nan 4.320 nan 0.000 0.231 72 A C 2.170 179.732 177.584 -0.037 0.000 1.546 72 A CA 3.146 55.132 52.037 -0.084 0.000 0.716 72 A CB -0.477 18.464 19.000 -0.099 0.000 0.839 72 A HN 0.487 8.580 8.150 -0.096 0.000 0.513 73 G N -2.834 105.958 108.800 -0.013 0.000 2.421 73 G HA2 -0.282 nan 3.960 nan 0.000 0.216 73 G HA3 -0.282 nan 3.960 nan 0.000 0.216 73 G C 1.399 176.319 174.900 0.033 0.000 1.171 73 G CA 1.536 46.646 45.100 0.016 0.000 0.775 73 G HN 0.155 8.433 8.290 -0.020 0.000 0.543 74 c N 1.966 120.580 118.600 0.025 0.000 2.429 74 c HA -0.203 nan 4.570 nan 0.000 0.277 74 c C 1.930 176.049 174.090 0.049 0.000 1.262 74 c CA 3.536 59.887 56.329 0.036 0.000 1.733 74 c CB -1.429 41.096 42.510 0.025 0.000 2.010 74 c HN 0.034 8.270 8.230 0.011 0.000 0.483 75 L N -1.931 119.311 121.223 0.031 0.000 2.141 75 L HA -0.410 nan 4.340 nan 0.000 0.209 75 L C 2.026 178.953 176.870 0.095 0.000 1.094 75 L CA 2.995 57.860 54.840 0.042 0.000 0.763 75 L CB -0.322 41.723 42.059 -0.023 0.000 0.908 75 L HN -0.550 7.578 8.230 0.008 0.107 0.437 76 S N -0.230 115.523 115.700 0.088 0.000 2.383 76 S HA -0.308 nan 4.470 nan 0.000 0.227 76 S C 2.034 176.755 174.600 0.202 0.000 1.026 76 S CA 2.903 61.200 58.200 0.163 0.000 0.981 76 S CB -0.912 62.359 63.200 0.120 0.000 0.818 76 S HN 0.302 8.418 8.310 0.050 0.223 0.472 77 Q N 1.821 121.709 119.800 0.147 0.000 2.119 77 Q HA -0.265 nan 4.340 nan 0.000 0.201 77 Q C 2.218 178.350 176.000 0.220 0.000 0.972 77 Q CA 3.073 58.970 55.803 0.157 0.000 0.847 77 Q CB 0.075 28.884 28.738 0.119 0.000 0.903 77 Q HN -0.263 7.977 8.270 0.110 0.095 0.433 78 L N 0.324 121.661 121.223 0.190 0.000 2.017 78 L HA -0.443 nan 4.340 nan 0.000 0.208 78 L C 1.342 178.364 176.870 0.254 0.000 1.073 78 L CA 3.181 58.143 54.840 0.203 0.000 0.745 78 L CB -0.187 41.895 42.059 0.039 0.000 0.894 78 L HN 0.053 8.353 8.230 0.142 0.015 0.432 79 H N -0.381 118.773 119.070 0.140 0.000 2.319 79 H HA -0.411 nan 4.556 nan 0.000 0.299 79 H C 2.673 178.141 175.328 0.232 0.000 1.092 79 H CA 4.254 60.406 56.048 0.173 0.000 1.302 79 H CB 0.306 30.209 29.762 0.236 0.000 1.373 79 H HN -0.139 8.321 8.280 0.301 0.000 0.497 80 S N -0.354 115.478 115.700 0.219 0.000 2.348 80 S HA -0.401 nan 4.470 nan 0.000 0.221 80 S C 2.341 176.989 174.600 0.079 0.000 1.033 80 S CA 3.913 62.191 58.200 0.130 0.000 1.010 80 S CB -0.118 63.146 63.200 0.107 0.000 0.891 80 S HN 0.256 8.736 8.310 0.284 0.000 0.442 81 G N 1.385 110.248 108.800 0.105 0.000 2.469 81 G HA2 -0.314 nan 3.960 nan 0.000 0.220 81 G HA3 -0.314 nan 3.960 nan 0.000 0.220 81 G C 1.119 175.943 174.900 -0.127 0.000 1.136 81 G CA 2.135 47.179 45.100 -0.093 0.000 0.759 81 G HN -0.123 8.289 8.290 0.203 0.000 0.562 82 L N 1.067 122.321 121.223 0.053 0.000 2.027 82 L HA -0.298 nan 4.340 nan 0.000 0.206 82 L C 1.597 178.479 176.870 0.019 0.000 1.074 82 L CA 2.668 57.539 54.840 0.052 0.000 0.745 82 L CB -0.161 41.882 42.059 -0.027 0.000 0.898 82 L HN 0.020 8.328 8.230 0.148 0.011 0.433 83 F N -0.151 119.696 119.950 -0.171 0.000 2.202 83 F HA -0.349 nan 4.527 nan 0.000 0.301 83 F C 2.030 177.759 175.800 -0.119 0.000 1.082 83 F CA 3.322 61.226 58.000 -0.160 0.000 1.313 83 F CB -0.096 38.791 39.000 -0.187 0.000 1.024 83 F HN -0.130 8.128 8.300 0.045 0.070 0.495 84 L N -0.608 120.671 121.223 0.093 0.000 2.044 84 L HA -0.369 nan 4.340 nan 0.000 0.205 84 L C 1.199 177.954 176.870 -0.191 0.000 1.075 84 L CA 3.466 58.246 54.840 -0.099 0.000 0.747 84 L CB -0.370 41.521 42.059 -0.280 0.000 0.903 84 L HN 0.161 8.305 8.230 0.057 0.120 0.435 85 Y N -2.043 118.183 120.300 -0.123 0.000 2.242 85 Y HA -0.529 nan 4.550 nan 0.000 0.291 85 Y C 2.186 178.055 175.900 -0.052 0.000 1.137 85 Y CA 4.243 62.279 58.100 -0.106 0.000 1.181 85 Y CB -0.591 37.771 38.460 -0.162 0.000 0.989 85 Y HN -0.256 8.016 8.280 -0.013 0.000 0.527 86 Q N -1.484 118.360 119.800 0.073 0.000 2.124 86 Q HA -0.290 nan 4.340 nan 0.000 0.202 86 Q C 2.324 178.339 176.000 0.024 0.000 0.977 86 Q CA 2.967 58.779 55.803 0.014 0.000 0.850 86 Q CB -1.138 27.547 28.738 -0.089 0.000 0.901 86 Q HN 0.143 8.451 8.270 0.063 0.000 0.429 87 G N -0.323 108.505 108.800 0.046 0.000 2.459 87 G HA2 -0.395 nan 3.960 nan 0.000 0.217 87 G HA3 -0.395 nan 3.960 nan 0.000 0.217 87 G C 1.267 176.194 174.900 0.045 0.000 1.183 87 G CA 1.691 46.824 45.100 0.055 0.000 0.776 87 G HN -0.546 7.783 8.290 0.064 0.000 0.552 88 L N 1.215 122.453 121.223 0.025 0.000 2.083 88 L HA -0.384 nan 4.340 nan 0.000 0.209 88 L C 2.334 179.255 176.870 0.084 0.000 1.083 88 L CA 2.621 57.503 54.840 0.069 0.000 0.752 88 L CB -0.246 41.813 42.059 -0.001 0.000 0.899 88 L HN -0.301 7.918 8.230 -0.018 0.000 0.433 89 L N -2.218 119.037 121.223 0.054 0.000 2.027 89 L HA -0.476 nan 4.340 nan 0.000 0.206 89 L C 1.980 178.866 176.870 0.027 0.000 1.074 89 L CA 2.900 57.758 54.840 0.029 0.000 0.745 89 L CB -0.570 41.511 42.059 0.038 0.000 0.898 89 L HN -0.348 7.916 8.230 0.057 0.000 0.433 90 Q N -1.499 118.323 119.800 0.037 0.000 2.030 90 Q HA -0.420 nan 4.340 nan 0.000 0.204 90 Q C 2.615 178.651 176.000 0.061 0.000 0.986 90 Q CA 3.039 58.864 55.803 0.037 0.000 0.843 90 Q CB 0.098 28.856 28.738 0.034 0.000 0.904 90 Q HN -0.318 7.974 8.270 0.037 0.000 0.420 91 A N -0.613 122.266 122.820 0.098 0.000 1.997 91 A HA -0.271 nan 4.320 nan 0.000 0.221 91 A C 2.023 179.759 177.584 0.253 0.000 1.172 91 A CA 2.794 54.932 52.037 0.169 0.000 0.645 91 A CB -0.780 18.355 19.000 0.226 0.000 0.813 91 A HN 0.018 8.222 8.150 0.089 0.000 0.454 92 L N -4.924 116.381 121.223 0.137 0.000 2.549 92 L HA -0.252 nan 4.340 nan 0.000 0.229 92 L C -0.012 176.861 176.870 0.005 0.000 1.158 92 L CA 0.431 55.256 54.840 -0.025 0.000 0.842 92 L CB -0.376 41.567 42.059 -0.194 0.000 0.952 92 L HN -0.589 7.578 8.230 0.095 0.120 0.452 93 E N -2.355 117.867 120.200 0.037 0.000 2.257 93 E HA -0.468 nan 4.350 nan 0.000 0.224 93 E C 0.192 176.796 176.600 0.007 0.000 1.286 93 E CA 0.814 57.230 56.400 0.026 0.000 0.716 93 E CB -2.295 27.427 29.700 0.038 0.000 1.159 93 E HN 0.052 8.264 8.360 0.055 0.181 0.367 94 G N -5.304 103.492 108.800 -0.007 0.000 2.184 94 G HA2 -0.528 nan 3.960 nan 0.000 0.264 94 G HA3 -0.528 nan 3.960 nan 0.000 0.264 94 G C 0.555 175.447 174.900 -0.014 0.000 0.975 94 G CA 0.368 45.462 45.100 -0.009 0.000 0.642 94 G HN 0.111 8.356 8.290 -0.011 0.038 0.536 95 I N -3.025 117.524 120.570 -0.035 0.000 4.740 95 I HA -0.684 nan 4.170 nan 0.000 0.046 95 I C -0.816 175.299 176.117 -0.004 0.000 0.628 95 I CA 3.123 64.397 61.300 -0.044 0.000 0.634 95 I CB -1.071 36.906 38.000 -0.037 0.000 0.604 95 I HN 0.588 8.598 8.210 -0.040 0.176 0.157 96 S N -2.348 113.375 115.700 0.039 0.000 2.651 96 S HA 0.503 nan 4.470 nan 0.000 0.279 96 S C -2.021 172.606 174.600 0.045 0.000 1.148 96 S CA -2.378 55.857 58.200 0.058 0.000 0.837 96 S CB 2.117 65.401 63.200 0.141 0.000 1.138 96 S HN -0.253 8.055 8.310 0.040 0.026 0.478 97 P HA -0.187 nan 4.420 nan 0.000 0.215 97 P C 1.320 178.634 177.300 0.023 0.000 1.157 97 P CA 2.550 65.666 63.100 0.026 0.000 0.874 97 P CB 0.123 31.838 31.700 0.025 0.000 0.790 98 E N -1.636 118.582 120.200 0.030 0.000 2.204 98 E HA -0.184 nan 4.350 nan 0.000 0.195 98 E C 1.555 178.160 176.600 0.007 0.000 0.990 98 E CA 2.500 58.908 56.400 0.013 0.000 0.821 98 E CB -1.073 28.630 29.700 0.005 0.000 0.750 98 E HN 0.491 8.879 8.360 0.046 0.000 0.477 99 L N -1.851 119.385 121.223 0.023 0.000 2.529 99 L HA 0.077 nan 4.340 nan 0.000 0.223 99 L C 1.386 178.259 176.870 0.005 0.000 1.113 99 L CA 0.294 55.141 54.840 0.013 0.000 0.861 99 L CB 0.078 42.159 42.059 0.038 0.000 1.012 99 L HN -0.750 7.405 8.230 0.044 0.102 0.461 100 G N 0.440 109.244 108.800 0.007 0.000 2.514 100 G HA2 -0.273 nan 3.960 nan 0.000 0.217 100 G HA3 -0.273 nan 3.960 nan 0.000 0.217 100 G C -1.505 173.394 174.900 -0.002 0.000 1.198 100 G CA 3.448 48.550 45.100 0.003 0.000 0.780 100 G HN -0.118 8.020 8.290 0.013 0.160 0.565 101 P HA -0.267 nan 4.420 nan 0.000 0.217 101 P C 1.788 179.082 177.300 -0.009 0.000 1.162 101 P CA 2.984 66.080 63.100 -0.006 0.000 0.901 101 P CB -0.780 30.915 31.700 -0.008 0.000 0.793 102 T N 0.898 115.445 114.554 -0.011 0.000 2.699 102 T HA -0.302 nan 4.350 nan 0.000 0.268 102 T C 2.447 177.139 174.700 -0.013 0.000 1.036 102 T CA 4.977 67.068 62.100 -0.015 0.000 1.147 102 T CB -0.436 68.422 68.868 -0.017 0.000 0.862 102 T HN 0.038 8.272 8.240 -0.011 0.000 0.446 103 L N -0.042 121.174 121.223 -0.011 0.000 2.109 103 L HA -0.336 nan 4.340 nan 0.000 0.207 103 L C 1.122 177.987 176.870 -0.008 0.000 1.086 103 L CA 3.590 58.423 54.840 -0.011 0.000 0.760 103 L CB 0.062 42.113 42.059 -0.013 0.000 0.910 103 L HN -0.091 8.127 8.230 -0.010 0.007 0.437 104 D N -0.657 119.739 120.400 -0.007 0.000 2.117 104 D HA -0.288 nan 4.640 nan 0.000 0.198 104 D C 2.504 178.800 176.300 -0.007 0.000 0.982 104 D CA 3.664 57.661 54.000 -0.006 0.000 0.828 104 D CB -0.481 40.316 40.800 -0.005 0.000 0.967 104 D HN -0.016 8.264 8.370 -0.007 0.086 0.464 105 T N 3.329 117.878 114.554 -0.009 0.000 2.635 105 T HA -0.316 nan 4.350 nan 0.000 0.267 105 T C 2.012 176.707 174.700 -0.009 0.000 1.040 105 T CA 4.479 66.573 62.100 -0.010 0.000 1.156 105 T CB -0.344 68.516 68.868 -0.013 0.000 0.863 105 T HN -0.100 8.135 8.240 -0.009 0.000 0.430 106 L N 0.440 121.658 121.223 -0.009 0.000 2.127 106 L HA -0.355 nan 4.340 nan 0.000 0.211 106 L C 1.172 178.044 176.870 0.003 0.000 1.089 106 L CA 2.947 57.784 54.840 -0.005 0.000 0.757 106 L CB -0.475 41.579 42.059 -0.008 0.000 0.899 106 L HN -0.341 7.882 8.230 -0.011 0.000 0.434 107 Q N -0.777 119.024 119.800 0.001 0.000 2.096 107 Q HA -0.250 nan 4.340 nan 0.000 0.197 107 Q C 2.623 178.620 176.000 -0.006 0.000 0.964 107 Q CA 3.362 59.166 55.803 0.001 0.000 0.838 107 Q CB 0.092 28.829 28.738 -0.003 0.000 0.906 107 Q HN -0.559 7.589 8.270 -0.002 0.121 0.444 108 L N 0.077 121.297 121.223 -0.006 0.000 2.017 108 L HA -0.471 nan 4.340 nan 0.000 0.208 108 L C 2.255 179.129 176.870 0.006 0.000 1.073 108 L CA 3.186 58.023 54.840 -0.005 0.000 0.745 108 L CB -0.391 41.666 42.059 -0.004 0.000 0.894 108 L HN -0.088 8.139 8.230 -0.005 0.000 0.432 109 D N -0.463 119.943 120.400 0.010 0.000 2.116 109 D HA -0.293 nan 4.640 nan 0.000 0.193 109 D C 2.655 178.991 176.300 0.061 0.000 0.998 109 D CA 3.647 57.659 54.000 0.021 0.000 0.836 109 D CB -0.366 40.435 40.800 0.002 0.000 0.951 109 D HN -0.343 8.029 8.370 0.003 0.000 0.449 110 V N -0.259 119.692 119.914 0.062 0.000 2.343 110 V HA -0.381 nan 4.120 nan 0.000 0.247 110 V C 1.839 177.978 176.094 0.076 0.000 1.051 110 V CA 4.186 66.548 62.300 0.105 0.000 1.036 110 V CB -0.755 31.109 31.823 0.068 0.000 0.654 110 V HN -0.160 8.052 8.190 0.036 0.000 0.451 111 A N -1.367 121.457 122.820 0.008 0.000 1.908 111 A HA -0.434 nan 4.320 nan 0.000 0.218 111 A C 1.690 179.284 177.584 0.018 0.000 1.181 111 A CA 3.546 55.558 52.037 -0.042 0.000 0.627 111 A CB -0.995 17.969 19.000 -0.060 0.000 0.818 111 A HN 0.120 8.271 8.150 0.002 0.000 0.445 112 D N -0.623 119.815 120.400 0.064 0.000 2.092 112 D HA -0.294 nan 4.640 nan 0.000 0.193 112 D C 2.039 178.461 176.300 0.203 0.000 0.994 112 D CA 3.163 57.227 54.000 0.107 0.000 0.828 112 D CB -0.427 40.429 40.800 0.094 0.000 0.963 112 D HN -0.374 8.025 8.370 0.049 0.000 0.450 113 F N 0.736 120.706 119.950 0.033 0.000 2.161 113 F HA -0.375 nan 4.527 nan 0.000 0.300 113 F C 0.941 176.810 175.800 0.116 0.000 1.089 113 F CA 1.812 59.847 58.000 0.058 0.000 1.282 113 F CB -0.380 38.644 39.000 0.041 0.000 1.010 113 F HN -0.476 7.999 8.300 0.293 0.000 0.485 114 A N -2.960 119.906 122.820 0.076 0.000 1.972 114 A HA -0.303 nan 4.320 nan 0.000 0.219 114 A C 1.757 179.482 177.584 0.235 0.000 1.169 114 A CA 3.463 55.505 52.037 0.008 0.000 0.635 114 A CB -0.809 18.100 19.000 -0.152 0.000 0.810 114 A HN 0.187 8.405 8.150 0.109 -0.002 0.446 115 T N 1.018 115.694 114.554 0.204 0.000 2.937 115 T HA -0.104 nan 4.350 nan 0.000 0.260 115 T C 2.065 176.923 174.700 0.264 0.000 1.051 115 T CA 4.486 66.735 62.100 0.249 0.000 1.141 115 T CB -0.342 68.624 68.868 0.163 0.000 0.879 115 T HN -0.381 7.811 8.240 0.155 0.140 0.459 116 T N 5.829 120.536 114.554 0.256 0.000 2.653 116 T HA -0.407 nan 4.350 nan 0.000 0.268 116 T C 1.803 176.714 174.700 0.352 0.000 1.035 116 T CA 5.342 67.620 62.100 0.296 0.000 1.154 116 T CB -0.685 68.372 68.868 0.316 0.000 0.862 116 T HN 0.068 8.457 8.240 0.247 0.000 0.441 117 I N 0.580 121.332 120.570 0.304 0.000 2.142 117 I HA -0.341 nan 4.170 nan 0.000 0.240 117 I C 1.387 177.592 176.117 0.148 0.000 1.078 117 I CA 2.199 63.659 61.300 0.265 0.000 1.343 117 I CB -1.408 36.715 38.000 0.206 0.000 1.046 117 I HN -0.399 7.954 8.210 0.242 0.002 0.405 118 W N -0.193 121.111 121.300 0.007 0.000 2.363 118 W HA -0.521 nan 4.660 nan 0.000 0.296 118 W C 1.921 178.412 176.519 -0.046 0.000 1.212 118 W CA 3.658 60.922 57.345 -0.136 0.000 1.260 118 W CB 0.128 29.488 29.460 -0.167 0.000 1.131 118 W HN -0.698 7.725 8.180 0.406 0.000 0.530 119 Q N -2.320 117.544 119.800 0.107 0.000 2.061 119 Q HA -0.496 nan 4.340 nan 0.000 0.204 119 Q C 2.965 178.907 176.000 -0.098 0.000 0.984 119 Q CA 3.305 59.135 55.803 0.045 0.000 0.846 119 Q CB -0.327 28.487 28.738 0.128 0.000 0.902 119 Q HN -0.109 8.286 8.270 0.230 0.014 0.421 120 Q N -0.071 119.671 119.800 -0.098 0.000 2.226 120 Q HA -0.223 nan 4.340 nan 0.000 0.204 120 Q C 1.367 177.149 176.000 -0.364 0.000 0.975 120 Q CA 2.325 57.962 55.803 -0.276 0.000 0.866 120 Q CB -0.491 27.928 28.738 -0.530 0.000 0.915 120 Q HN -0.279 8.009 8.270 0.031 0.000 0.440 121 M N -1.591 117.734 119.600 -0.458 0.000 2.175 121 M HA -0.250 nan 4.480 nan 0.000 0.264 121 M C 0.771 176.759 176.300 -0.521 0.000 1.063 121 M CA 1.846 56.790 55.300 -0.593 0.000 1.119 121 M CB 0.043 32.020 32.600 -1.038 0.000 1.377 121 M HN -0.770 7.096 8.290 -0.440 0.160 0.415 138 P HA -0.051 nan 4.420 nan 0.000 0.271 138 P C -2.212 174.801 177.300 -0.478 0.000 1.228 138 P CA 0.149 62.987 63.100 -0.437 0.000 0.797 138 P CB 0.225 31.470 31.700 -0.759 0.000 0.914 139 A N 0.032 122.558 122.820 -0.490 0.000 2.360 139 A HA 0.298 nan 4.320 nan 0.000 0.309 139 A C -0.925 176.438 177.584 -0.368 0.000 1.311 139 A CA -0.575 51.280 52.037 -0.303 0.000 0.805 139 A CB 1.615 20.524 19.000 -0.152 0.000 1.144 139 A HN 0.257 8.112 8.150 -0.491 0.000 0.486 140 F N 4.067 124.004 119.950 -0.022 0.000 2.626 140 F HA -0.023 nan 4.527 nan 0.000 0.353 140 F C 0.145 175.930 175.800 -0.025 0.000 1.230 140 F CA -1.875 56.105 58.000 -0.033 0.000 1.298 140 F CB -1.490 37.478 39.000 -0.054 0.000 1.670 140 F HN 0.524 8.796 8.300 -0.047 0.000 0.633 141 A N 3.634 126.489 122.820 0.059 0.000 2.219 141 A HA -0.211 nan 4.320 nan 0.000 0.201 141 A C -0.852 176.772 177.584 0.067 0.000 1.345 141 A CA 1.407 53.474 52.037 0.049 0.000 0.930 141 A CB -1.424 17.587 19.000 0.019 0.000 0.743 141 A HN 0.200 8.408 8.150 -0.001 -0.059 0.519 142 S N -4.422 111.327 115.700 0.081 0.000 2.643 142 S HA 0.027 nan 4.470 nan 0.000 0.266 142 S C -0.472 174.151 174.600 0.038 0.000 1.130 142 S CA -0.680 57.559 58.200 0.066 0.000 0.817 142 S CB 0.953 64.213 63.200 0.100 0.000 1.107 142 S HN -0.313 7.989 8.310 0.101 0.068 0.471 143 A N 1.387 124.219 122.820 0.019 0.000 1.842 143 A HA -0.240 nan 4.320 nan 0.000 0.217 143 A C 1.472 179.017 177.584 -0.066 0.000 1.206 143 A CA 3.183 55.194 52.037 -0.044 0.000 0.630 143 A CB -0.697 18.273 19.000 -0.049 0.000 0.839 143 A HN 0.503 8.670 8.150 0.028 0.000 0.447 144 F N -1.430 118.452 119.950 -0.113 0.000 2.085 144 F HA -0.437 nan 4.527 nan 0.000 0.299 144 F C 1.684 177.457 175.800 -0.044 0.000 1.096 144 F CA 3.080 61.026 58.000 -0.090 0.000 1.227 144 F CB -0.158 38.813 39.000 -0.049 0.000 0.983 144 F HN -0.036 8.366 8.300 0.168 0.000 0.482 145 Q N -2.354 117.404 119.800 -0.068 0.000 2.124 145 Q HA -0.401 nan 4.340 nan 0.000 0.202 145 Q C 2.700 178.628 176.000 -0.120 0.000 0.977 145 Q CA 3.157 58.913 55.803 -0.078 0.000 0.850 145 Q CB -0.128 28.695 28.738 0.141 0.000 0.901 145 Q HN -0.601 7.662 8.270 0.105 0.070 0.429 146 R N -0.513 119.910 120.500 -0.128 0.000 2.075 146 R HA -0.320 nan 4.340 nan 0.000 0.232 146 R C 2.604 178.701 176.300 -0.339 0.000 1.126 146 R CA 3.528 59.485 56.100 -0.237 0.000 0.963 146 R CB -0.103 30.123 30.300 -0.123 0.000 0.858 146 R HN 0.183 8.407 8.270 -0.078 0.000 0.435 147 R N -0.716 119.585 120.500 -0.332 0.000 2.070 147 R HA -0.331 nan 4.340 nan 0.000 0.232 147 R C 2.216 178.324 176.300 -0.321 0.000 1.138 147 R CA 3.427 59.342 56.100 -0.308 0.000 0.936 147 R CB -0.263 29.807 30.300 -0.383 0.000 0.839 147 R HN 0.078 8.156 8.270 -0.321 0.000 0.429 148 A N -2.741 119.783 122.820 -0.495 0.000 2.015 148 A HA -0.074 nan 4.320 nan 0.000 0.219 148 A C 2.248 179.650 177.584 -0.303 0.000 1.163 148 A CA 2.637 54.418 52.037 -0.427 0.000 0.646 148 A CB -0.802 17.770 19.000 -0.713 0.000 0.806 148 A HN -0.168 7.562 8.150 -0.699 0.000 0.448 149 G N -2.471 106.103 108.800 -0.376 0.000 2.421 149 G HA2 -0.257 nan 3.960 nan 0.000 0.217 149 G HA3 -0.257 nan 3.960 nan 0.000 0.217 149 G C 0.857 175.492 174.900 -0.443 0.000 1.143 149 G CA 1.377 46.201 45.100 -0.460 0.000 0.784 149 G HN -0.059 7.962 8.290 -0.426 0.013 0.541 150 G N 1.947 110.516 108.800 -0.385 0.000 2.464 150 G HA2 -0.274 nan 3.960 nan 0.000 0.214 150 G HA3 -0.274 nan 3.960 nan 0.000 0.214 150 G C 0.938 175.746 174.900 -0.152 0.000 1.218 150 G CA 1.790 46.741 45.100 -0.249 0.000 0.794 150 G HN -0.289 7.636 8.290 -0.401 0.124 0.542 151 V N 3.654 123.495 119.914 -0.122 0.000 2.250 151 V HA -0.498 nan 4.120 nan 0.000 0.250 151 V C 2.180 178.227 176.094 -0.079 0.000 1.060 151 V CA 3.796 66.052 62.300 -0.072 0.000 1.030 151 V CB -0.612 31.179 31.823 -0.054 0.000 0.643 151 V HN -0.241 7.867 8.190 -0.138 0.000 0.445 152 L N -2.683 118.460 121.223 -0.133 0.000 2.046 152 L HA -0.419 nan 4.340 nan 0.000 0.208 152 L C 2.334 179.022 176.870 -0.304 0.000 1.077 152 L CA 3.188 57.885 54.840 -0.238 0.000 0.747 152 L CB -0.697 41.207 42.059 -0.257 0.000 0.896 152 L HN -0.573 7.569 8.230 -0.145 0.000 0.432 153 V N -0.938 118.887 119.914 -0.147 0.000 2.427 153 V HA -0.461 nan 4.120 nan 0.000 0.248 153 V C 1.788 177.931 176.094 0.081 0.000 1.051 153 V CA 4.259 66.576 62.300 0.029 0.000 1.048 153 V CB -1.225 30.604 31.823 0.010 0.000 0.666 153 V HN -0.033 8.059 8.190 -0.163 0.000 0.456 154 A N -0.898 121.927 122.820 0.009 0.000 1.877 154 A HA -0.358 nan 4.320 nan 0.000 0.216 154 A C 1.819 179.431 177.584 0.046 0.000 1.186 154 A CA 3.668 55.712 52.037 0.012 0.000 0.620 154 A CB -0.807 18.188 19.000 -0.008 0.000 0.822 154 A HN 0.127 8.255 8.150 -0.037 0.000 0.443 155 S N -2.117 113.629 115.700 0.076 0.000 2.383 155 S HA -0.305 nan 4.470 nan 0.000 0.227 155 S C 2.034 176.824 174.600 0.316 0.000 1.026 155 S CA 3.046 61.347 58.200 0.167 0.000 0.981 155 S CB -0.107 63.201 63.200 0.181 0.000 0.818 155 S HN -0.065 8.264 8.310 0.031 0.000 0.472 156 H N 1.405 120.579 119.070 0.173 0.000 2.395 156 H HA -0.188 nan 4.556 nan 0.000 0.299 156 H C 2.380 177.701 175.328 -0.010 0.000 1.070 156 H CA 2.331 58.517 56.048 0.231 0.000 1.356 156 H CB 0.427 30.421 29.762 0.386 0.000 1.401 156 H HN -0.273 8.178 8.280 0.285 0.000 0.524 157 L N -0.079 121.089 121.223 -0.091 0.000 2.056 157 L HA -0.329 nan 4.340 nan 0.000 0.207 157 L C 1.495 178.282 176.870 -0.138 0.000 1.078 157 L CA 2.861 57.383 54.840 -0.530 0.000 0.749 157 L CB -0.296 41.479 42.059 -0.474 0.000 0.901 157 L HN 0.213 8.484 8.230 0.067 0.000 0.433 158 Q N -1.487 118.302 119.800 -0.018 0.000 2.029 158 Q HA -0.505 nan 4.340 nan 0.000 0.209 158 Q C 2.898 178.929 176.000 0.053 0.000 0.999 158 Q CA 3.128 58.944 55.803 0.021 0.000 0.857 158 Q CB -0.959 27.805 28.738 0.043 0.000 0.926 158 Q HN -0.090 8.179 8.270 -0.002 0.000 0.415 159 S N 0.676 116.435 115.700 0.099 0.000 2.359 159 S HA -0.363 nan 4.470 nan 0.000 0.224 159 S C 2.054 176.725 174.600 0.118 0.000 1.035 159 S CA 3.154 61.430 58.200 0.126 0.000 1.018 159 S CB -0.170 63.148 63.200 0.198 0.000 0.876 159 S HN -0.592 7.792 8.310 0.123 0.000 0.448 160 F N 3.057 122.959 119.950 -0.079 0.000 2.126 160 F HA -0.352 nan 4.527 nan 0.000 0.299 160 F C 0.990 176.767 175.800 -0.039 0.000 1.096 160 F CA 3.550 61.484 58.000 -0.111 0.000 1.255 160 F CB 0.302 39.151 39.000 -0.251 0.000 0.997 160 F HN -0.315 8.082 8.300 0.161 0.000 0.479 161 L N -3.058 118.197 121.223 0.053 0.000 2.217 161 L HA -0.383 nan 4.340 nan 0.000 0.211 161 L C 2.381 179.246 176.870 -0.009 0.000 1.107 161 L CA 2.861 57.712 54.840 0.018 0.000 0.783 161 L CB -0.662 41.429 42.059 0.055 0.000 0.919 161 L HN -0.137 8.166 8.230 0.121 0.000 0.442 162 E N -0.101 120.101 120.200 0.003 0.000 2.077 162 E HA -0.277 nan 4.350 nan 0.000 0.193 162 E C 2.706 179.319 176.600 0.021 0.000 0.989 162 E CA 3.313 59.728 56.400 0.025 0.000 0.800 162 E CB -0.186 29.534 29.700 0.034 0.000 0.746 162 E HN -0.155 8.216 8.360 0.018 0.000 0.452 163 V N -0.118 119.774 119.914 -0.036 0.000 2.453 163 V HA -0.298 nan 4.120 nan 0.000 0.247 163 V C 2.118 178.124 176.094 -0.148 0.000 1.048 163 V CA 4.443 66.697 62.300 -0.077 0.000 1.049 163 V CB -0.754 31.016 31.823 -0.088 0.000 0.672 163 V HN 0.251 8.422 8.190 -0.032 0.000 0.457 164 S N 0.910 116.468 115.700 -0.237 0.000 2.402 164 S HA -0.274 nan 4.470 nan 0.000 0.229 164 S C 1.814 176.397 174.600 -0.028 0.000 1.021 164 S CA 3.231 61.319 58.200 -0.186 0.000 0.974 164 S CB -0.676 62.434 63.200 -0.151 0.000 0.800 164 S HN 0.163 8.106 8.310 -0.297 0.188 0.484 165 Y N 3.552 123.800 120.300 -0.086 0.000 2.133 165 Y HA -0.375 nan 4.550 nan 0.000 0.287 165 Y C 0.968 176.795 175.900 -0.122 0.000 1.134 165 Y CA 3.208 61.258 58.100 -0.083 0.000 1.133 165 Y CB 0.078 38.480 38.460 -0.097 0.000 0.987 165 Y HN -0.245 8.098 8.280 0.104 0.000 0.502 166 R N -0.809 119.532 120.500 -0.265 0.000 2.096 166 R HA -0.503 nan 4.340 nan 0.000 0.240 166 R C 2.406 178.375 176.300 -0.552 0.000 1.139 166 R CA 3.749 59.573 56.100 -0.460 0.000 0.952 166 R CB -0.219 29.950 30.300 -0.217 0.000 0.854 166 R HN -0.639 7.631 8.270 -0.000 0.000 0.436 167 V N -0.107 119.646 119.914 -0.268 0.000 2.233 167 V HA -0.410 nan 4.120 nan 0.000 0.247 167 V C 2.292 178.307 176.094 -0.131 0.000 1.050 167 V CA 4.284 66.512 62.300 -0.121 0.000 1.010 167 V CB -0.486 31.298 31.823 -0.065 0.000 0.637 167 V HN -0.281 7.794 8.190 -0.192 0.000 0.444 168 L N -3.234 117.900 121.223 -0.147 0.000 2.131 168 L HA -0.365 nan 4.340 nan 0.000 0.210 168 L C 3.008 179.782 176.870 -0.160 0.000 1.092 168 L CA 2.687 57.483 54.840 -0.074 0.000 0.759 168 L CB -0.533 41.528 42.059 0.003 0.000 0.903 168 L HN -0.122 8.016 8.230 -0.154 0.000 0.435 169 R N 0.124 120.365 120.500 -0.430 0.000 2.075 169 R HA -0.237 nan 4.340 nan 0.000 0.232 169 R C 2.416 178.608 176.300 -0.180 0.000 1.126 169 R CA 2.317 58.157 56.100 -0.434 0.000 0.963 169 R CB -0.714 29.089 30.300 -0.829 0.000 0.858 169 R HN 0.507 8.392 8.270 -0.601 0.024 0.435 170 H N -1.136 117.846 119.070 -0.147 0.000 2.545 170 H HA -0.177 nan 4.556 nan 0.000 0.282 170 H C 0.798 176.096 175.328 -0.051 0.000 1.020 170 H CA 1.826 57.826 56.048 -0.080 0.000 1.243 170 H CB 0.140 29.863 29.762 -0.065 0.000 1.377 170 H HN -0.229 7.744 8.280 -0.369 0.086 0.581 171 L N -2.222 119.039 121.223 0.063 0.000 2.769 171 L HA 0.127 nan 4.340 nan 0.000 0.240 171 L C -0.972 175.921 176.870 0.039 0.000 1.163 171 L CA -0.680 54.186 54.840 0.044 0.000 0.962 171 L CB -0.066 42.017 42.059 0.040 0.000 1.258 171 L HN -0.440 7.605 8.230 0.018 0.196 0.513 172 A N 0.000 122.842 122.820 0.036 0.000 2.254 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A CA 0.000 52.063 52.037 0.044 0.000 0.836 172 A CB 0.000 19.034 19.000 0.057 0.000 0.831 172 A HN 0.000 7.995 8.150 0.023 0.168 0.486