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_C DATA FIRST_RESID 9 DATA SEQUENCE LPQSFLLKCL EQVRKIQGDG AALQEKLcAT YKLcHPEELV LLGHSLGIPW DATA SEQUENCE APLXXXXXXX XXLAGCLSQL HSGLFLYQGL LQALEGISPE LGPTLDTLQL DATA SEQUENCE DVADFATTIW QQMEELGMXX 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 0.000 176.895 176.870 0.042 0.000 1.165 9 L CA 0.000 54.845 54.840 0.008 0.000 0.813 9 L CB 0.000 42.084 42.059 0.041 0.000 0.961 10 P HA -0.002 nan 4.420 nan 0.000 0.262 10 P C -0.209 177.177 177.300 0.143 0.000 1.199 10 P CA -0.275 62.869 63.100 0.074 0.000 0.763 10 P CB 0.823 32.559 31.700 0.060 0.000 0.790 11 Q N 5.336 125.195 119.800 0.099 0.000 2.152 11 Q HA -0.446 nan 4.340 nan 0.000 0.206 11 Q C 2.303 178.363 176.000 0.100 0.000 0.985 11 Q CA 3.740 59.599 55.803 0.093 0.000 0.863 11 Q CB -0.345 28.428 28.738 0.059 0.000 0.904 11 Q HN 0.646 8.959 8.270 0.071 0.000 0.422 12 S N -2.015 113.744 115.700 0.099 0.000 2.383 12 S HA -0.226 nan 4.470 nan 0.000 0.227 12 S C 1.642 176.322 174.600 0.134 0.000 1.026 12 S CA 2.715 60.970 58.200 0.092 0.000 0.981 12 S CB -0.838 62.410 63.200 0.080 0.000 0.818 12 S HN 0.046 8.408 8.310 0.087 0.000 0.472 13 F N 3.482 123.454 119.950 0.037 0.000 2.171 13 F HA -0.247 nan 4.527 nan 0.000 0.300 13 F C 1.031 176.871 175.800 0.067 0.000 1.090 13 F CA 3.135 61.167 58.000 0.052 0.000 1.293 13 F CB -0.011 39.017 39.000 0.047 0.000 1.013 13 F HN -0.464 7.918 8.300 0.300 0.098 0.486 14 L N -0.719 120.588 121.223 0.138 0.000 2.083 14 L HA -0.411 nan 4.340 nan 0.000 0.209 14 L C 1.730 178.566 176.870 -0.057 0.000 1.083 14 L CA 3.775 58.624 54.840 0.016 0.000 0.752 14 L CB -0.088 42.043 42.059 0.120 0.000 0.899 14 L HN -0.252 8.054 8.230 0.274 0.088 0.433 15 L N -2.231 118.981 121.223 -0.019 0.000 2.131 15 L HA -0.410 nan 4.340 nan 0.000 0.206 15 L C 1.987 178.817 176.870 -0.066 0.000 1.087 15 L CA 2.959 57.784 54.840 -0.025 0.000 0.767 15 L CB -0.589 41.472 42.059 0.005 0.000 0.917 15 L HN -0.039 8.095 8.230 0.024 0.111 0.441 16 K N -0.258 120.094 120.400 -0.080 0.000 2.063 16 K HA -0.306 nan 4.320 nan 0.000 0.208 16 K C 2.028 178.518 176.600 -0.184 0.000 1.048 16 K CA 2.982 59.206 56.287 -0.105 0.000 0.928 16 K CB -1.316 31.140 32.500 -0.073 0.000 0.713 16 K HN -0.074 8.147 8.250 -0.049 0.000 0.442 17 C N -0.762 118.372 119.300 -0.277 0.000 2.432 17 C HA -0.252 nan 4.460 nan 0.000 0.277 17 C C 2.050 176.883 174.990 -0.261 0.000 1.249 17 C CA 4.366 63.237 59.018 -0.246 0.000 1.725 17 C CB -1.728 25.908 27.740 -0.174 0.000 2.028 17 C HN -0.036 7.961 8.230 -0.388 0.000 0.477 18 L N -1.359 119.780 121.223 -0.140 0.000 2.127 18 L HA -0.500 nan 4.340 nan 0.000 0.211 18 L C 2.090 178.880 176.870 -0.134 0.000 1.089 18 L CA 3.323 58.116 54.840 -0.078 0.000 0.757 18 L CB -0.698 41.369 42.059 0.012 0.000 0.899 18 L HN 0.138 8.297 8.230 -0.118 0.000 0.434 19 E N -0.279 119.831 120.200 -0.150 0.000 2.031 19 E HA -0.444 nan 4.350 nan 0.000 0.193 19 E C 2.410 178.876 176.600 -0.224 0.000 0.994 19 E CA 3.454 59.763 56.400 -0.152 0.000 0.800 19 E CB -0.209 29.422 29.700 -0.115 0.000 0.752 19 E HN -0.462 7.805 8.360 -0.134 0.011 0.447 20 Q N -0.638 118.961 119.800 -0.336 0.000 2.170 20 Q HA -0.307 nan 4.340 nan 0.000 0.203 20 Q C 2.763 178.403 176.000 -0.600 0.000 0.976 20 Q CA 3.019 58.541 55.803 -0.468 0.000 0.858 20 Q CB 0.097 28.454 28.738 -0.636 0.000 0.907 20 Q HN -0.521 7.482 8.270 -0.330 0.069 0.433 21 V N 0.662 120.185 119.914 -0.652 0.000 2.252 21 V HA -0.481 nan 4.120 nan 0.000 0.249 21 V C 2.144 178.098 176.094 -0.233 0.000 1.056 21 V CA 4.729 66.793 62.300 -0.393 0.000 1.022 21 V CB -0.870 30.828 31.823 -0.208 0.000 0.641 21 V HN 0.580 8.376 8.190 -0.657 0.000 0.445 22 R N -2.559 117.816 120.500 -0.208 0.000 2.092 22 R HA -0.263 nan 4.340 nan 0.000 0.231 22 R C 2.125 178.341 176.300 -0.140 0.000 1.119 22 R CA 1.842 57.842 56.100 -0.166 0.000 0.970 22 R CB -0.994 29.214 30.300 -0.154 0.000 0.864 22 R HN -0.476 7.663 8.270 -0.219 0.000 0.440 23 K N -0.208 120.104 120.400 -0.147 0.000 2.211 23 K HA -0.191 nan 4.320 nan 0.000 0.203 23 K C 2.358 178.901 176.600 -0.095 0.000 1.050 23 K CA 3.131 59.352 56.287 -0.110 0.000 0.945 23 K CB -0.166 32.269 32.500 -0.107 0.000 0.732 23 K HN -0.326 7.817 8.250 -0.179 0.000 0.451 24 I N -0.481 120.024 120.570 -0.108 0.000 2.480 24 I HA -0.424 nan 4.170 nan 0.000 0.251 24 I C 1.581 177.660 176.117 -0.063 0.000 1.124 24 I CA 3.149 64.411 61.300 -0.063 0.000 1.444 24 I CB 0.185 38.166 38.000 -0.030 0.000 1.098 24 I HN -0.410 7.588 8.210 -0.153 0.120 0.428 25 Q N -0.300 119.453 119.800 -0.080 0.000 2.170 25 Q HA -0.370 nan 4.340 nan 0.000 0.203 25 Q C 2.802 178.758 176.000 -0.073 0.000 0.976 25 Q CA 3.744 59.501 55.803 -0.076 0.000 0.858 25 Q CB -0.393 28.287 28.738 -0.096 0.000 0.907 25 Q HN 0.217 8.355 8.270 -0.100 0.071 0.433 26 G N -0.460 108.295 108.800 -0.076 0.000 2.480 26 G HA2 -0.414 nan 3.960 nan 0.000 0.216 26 G HA3 -0.414 nan 3.960 nan 0.000 0.216 26 G C 0.654 175.520 174.900 -0.056 0.000 1.200 26 G CA 2.035 47.095 45.100 -0.066 0.000 0.782 26 G HN 0.267 8.502 8.290 -0.085 0.004 0.554 27 D N 2.375 122.745 120.400 -0.051 0.000 2.149 27 D HA -0.347 nan 4.640 nan 0.000 0.198 27 D C 2.511 178.785 176.300 -0.044 0.000 0.990 27 D CA 3.125 57.099 54.000 -0.042 0.000 0.839 27 D CB -0.636 40.143 40.800 -0.034 0.000 0.948 27 D HN -0.669 7.669 8.370 -0.053 0.000 0.460 28 G N -0.582 108.190 108.800 -0.048 0.000 2.453 28 G HA2 -0.307 nan 3.960 nan 0.000 0.215 28 G HA3 -0.307 nan 3.960 nan 0.000 0.215 28 G C 0.768 175.637 174.900 -0.052 0.000 1.201 28 G CA 1.792 46.861 45.100 -0.051 0.000 0.784 28 G HN 0.195 8.443 8.290 -0.050 0.012 0.545 29 A N 1.336 124.123 122.820 -0.055 0.000 2.024 29 A HA -0.252 nan 4.320 nan 0.000 0.220 29 A C 1.927 179.479 177.584 -0.054 0.000 1.164 29 A CA 2.778 54.782 52.037 -0.056 0.000 0.643 29 A CB -0.741 18.224 19.000 -0.058 0.000 0.806 29 A HN 0.047 8.163 8.150 -0.057 0.000 0.451 30 A N -0.932 121.858 122.820 -0.050 0.000 1.897 30 A HA -0.179 nan 4.320 nan 0.000 0.215 30 A C 1.660 179.216 177.584 -0.047 0.000 1.181 30 A CA 2.672 54.681 52.037 -0.048 0.000 0.620 30 A CB -0.653 18.321 19.000 -0.044 0.000 0.821 30 A HN -0.161 7.833 8.150 -0.050 0.126 0.443 31 L N -0.856 120.341 121.223 -0.044 0.000 1.989 31 L HA -0.444 nan 4.340 nan 0.000 0.211 31 L C 1.904 178.749 176.870 -0.042 0.000 1.071 31 L CA 3.178 57.994 54.840 -0.041 0.000 0.749 31 L CB -0.365 41.670 42.059 -0.041 0.000 0.890 31 L HN 0.056 8.184 8.230 -0.044 0.075 0.431 32 Q N -2.434 117.338 119.800 -0.048 0.000 2.112 32 Q HA -0.477 nan 4.340 nan 0.000 0.206 32 Q C 2.460 178.426 176.000 -0.057 0.000 0.987 32 Q CA 3.595 59.366 55.803 -0.052 0.000 0.858 32 Q CB -0.393 28.309 28.738 -0.060 0.000 0.905 32 Q HN -0.004 8.236 8.270 -0.050 0.000 0.420 33 E N -0.615 119.549 120.200 -0.060 0.000 2.072 33 E HA -0.262 nan 4.350 nan 0.000 0.191 33 E C 2.220 178.779 176.600 -0.068 0.000 0.985 33 E CA 2.670 59.031 56.400 -0.065 0.000 0.801 33 E CB -0.178 29.486 29.700 -0.060 0.000 0.750 33 E HN -0.404 7.922 8.360 -0.057 0.000 0.452 34 K N -0.322 120.037 120.400 -0.068 0.000 2.057 34 K HA -0.267 nan 4.320 nan 0.000 0.207 34 K C 2.629 179.163 176.600 -0.110 0.000 1.049 34 K CA 3.243 59.476 56.287 -0.089 0.000 0.931 34 K CB -0.052 32.402 32.500 -0.076 0.000 0.714 34 K HN -0.283 7.932 8.250 -0.059 0.000 0.440 35 L N -1.502 119.693 121.223 -0.047 0.000 2.083 35 L HA -0.363 nan 4.340 nan 0.000 0.209 35 L C 2.238 179.119 176.870 0.018 0.000 1.083 35 L CA 2.992 57.853 54.840 0.035 0.000 0.752 35 L CB -0.264 41.831 42.059 0.060 0.000 0.899 35 L HN -0.007 8.201 8.230 -0.036 0.000 0.433 36 c N -1.377 117.206 118.600 -0.027 0.000 2.446 36 c HA -0.393 nan 4.570 nan 0.000 0.277 36 c C 1.729 175.789 174.090 -0.049 0.000 1.275 36 c CA 3.171 59.479 56.329 -0.035 0.000 1.727 36 c CB -1.978 40.490 42.510 -0.070 0.000 2.010 36 c HN -0.187 8.019 8.230 -0.039 0.000 0.486 37 A N -0.419 122.351 122.820 -0.084 0.000 1.821 37 A HA -0.259 nan 4.320 nan 0.000 0.215 37 A C 2.355 179.848 177.584 -0.150 0.000 1.214 37 A CA 3.300 55.278 52.037 -0.099 0.000 0.608 37 A CB -0.853 18.085 19.000 -0.102 0.000 0.862 37 A HN 0.039 8.138 8.150 -0.085 0.000 0.448 38 T N -0.039 114.345 114.554 -0.282 0.000 2.803 38 T HA -0.224 nan 4.350 nan 0.000 0.269 38 T C 1.115 175.515 174.700 -0.502 0.000 1.052 38 T CA 3.362 65.166 62.100 -0.492 0.000 1.136 38 T CB -0.085 68.255 68.868 -0.880 0.000 0.864 38 T HN 0.027 8.100 8.240 -0.278 0.000 0.467 39 Y N -4.068 116.233 120.300 0.001 0.000 2.499 39 Y HA 0.106 nan 4.550 nan 0.000 0.253 39 Y C -0.764 175.153 175.900 0.028 0.000 1.105 39 Y CA -1.861 56.249 58.100 0.017 0.000 1.240 39 Y CB 1.399 39.869 38.460 0.017 0.000 1.289 39 Y HN -0.589 7.579 8.280 -0.186 0.000 0.534 40 K N -3.699 116.773 120.400 0.120 0.000 3.230 40 K HA -0.303 nan 4.320 nan 0.000 0.285 40 K C -0.851 175.823 176.600 0.123 0.000 1.196 40 K CA 0.867 57.214 56.287 0.100 0.000 0.838 40 K CB -2.666 29.893 32.500 0.099 0.000 1.262 40 K HN -0.303 7.893 8.250 0.048 0.083 0.492 41 L N -1.132 120.167 121.223 0.127 0.000 2.314 41 L HA 0.100 nan 4.340 nan 0.000 0.275 41 L C -0.636 176.265 176.870 0.051 0.000 1.068 41 L CA -0.410 54.496 54.840 0.109 0.000 0.894 41 L CB -0.406 41.707 42.059 0.090 0.000 1.275 41 L HN -0.677 7.614 8.230 0.138 0.022 0.432 42 c N 1.339 119.965 118.600 0.043 0.000 3.070 42 c HA 0.170 nan 4.570 nan 0.000 0.280 42 c C 0.109 174.004 174.090 -0.324 0.000 1.264 42 c CA -0.323 55.916 56.329 -0.150 0.000 1.690 42 c CB 0.645 43.002 42.510 -0.254 0.000 2.049 42 c HN 0.184 8.474 8.230 0.132 0.019 0.636 43 H N 0.151 119.228 119.070 0.012 0.000 3.092 43 H HA 0.346 nan 4.556 nan 0.000 0.308 43 H C -2.101 173.228 175.328 0.003 0.000 1.047 43 H CA -2.463 53.589 56.048 0.006 0.000 1.466 43 H CB 0.919 30.687 29.762 0.011 0.000 1.597 43 H HN -0.211 8.171 8.280 0.170 0.000 0.512 44 P HA -0.153 nan 4.420 nan 0.000 0.223 44 P C 0.698 178.030 177.300 0.053 0.000 1.144 44 P CA 1.772 64.891 63.100 0.032 0.000 0.783 44 P CB 0.335 32.021 31.700 -0.024 0.000 0.771 45 E N -0.450 119.796 120.200 0.076 0.000 2.274 45 E HA -0.187 nan 4.350 nan 0.000 0.194 45 E C 2.512 179.140 176.600 0.047 0.000 0.996 45 E CA 2.917 59.352 56.400 0.058 0.000 0.840 45 E CB -1.328 28.405 29.700 0.056 0.000 0.772 45 E HN 0.444 8.813 8.360 0.109 0.057 0.491 46 E N -0.515 119.722 120.200 0.062 0.000 2.418 46 E HA -0.179 nan 4.350 nan 0.000 0.197 46 E C 0.801 177.434 176.600 0.056 0.000 1.026 46 E CA 2.012 58.442 56.400 0.050 0.000 0.862 46 E CB 0.006 29.745 29.700 0.065 0.000 0.799 46 E HN -0.192 8.200 8.360 0.098 0.026 0.518 47 L N -3.989 117.263 121.223 0.049 0.000 3.016 47 L HA 0.341 nan 4.340 nan 0.000 0.267 47 L C 0.061 176.929 176.870 -0.004 0.000 1.182 47 L CA -0.491 54.375 54.840 0.044 0.000 0.997 47 L CB 0.458 42.542 42.059 0.042 0.000 1.354 47 L HN -0.425 7.666 8.230 0.048 0.167 0.569 48 V N 1.861 121.761 119.914 -0.022 0.000 2.453 48 V HA -0.338 nan 4.120 nan 0.000 0.247 48 V C 0.956 176.828 176.094 -0.369 0.000 1.048 48 V CA 3.448 65.705 62.300 -0.072 0.000 1.049 48 V CB -0.211 31.621 31.823 0.015 0.000 0.672 48 V HN -0.813 7.321 8.190 0.002 0.057 0.457 49 L N -1.403 119.637 121.223 -0.304 0.000 2.079 49 L HA -0.358 nan 4.340 nan 0.000 0.210 49 L C 1.978 178.562 176.870 -0.478 0.000 1.081 49 L CA 2.577 57.148 54.840 -0.449 0.000 0.752 49 L CB -0.806 41.199 42.059 -0.090 0.000 0.896 49 L HN -0.191 7.962 8.230 -0.129 0.000 0.433 50 L N -2.803 118.295 121.223 -0.207 0.000 2.275 50 L HA -0.190 nan 4.340 nan 0.000 0.215 50 L C 1.657 178.498 176.870 -0.049 0.000 1.119 50 L CA 2.577 57.383 54.840 -0.056 0.000 0.790 50 L CB -0.456 41.633 42.059 0.049 0.000 0.919 50 L HN -0.158 7.966 8.230 -0.145 0.019 0.443 51 G N -3.457 105.275 108.800 -0.114 0.000 2.450 51 G HA2 -0.366 nan 3.960 nan 0.000 0.220 51 G HA3 -0.366 nan 3.960 nan 0.000 0.220 51 G C 0.605 175.571 174.900 0.110 0.000 1.130 51 G CA 2.314 47.437 45.100 0.039 0.000 0.760 51 G HN -0.365 7.694 8.290 -0.193 0.115 0.557 52 H N 1.010 120.117 119.070 0.062 0.000 2.276 52 H HA -0.197 nan 4.556 nan 0.000 0.301 52 H C 3.116 178.462 175.328 0.029 0.000 1.073 52 H CA 2.065 58.135 56.048 0.036 0.000 1.311 52 H CB -0.023 29.756 29.762 0.028 0.000 1.379 52 H HN -0.722 7.194 8.280 -0.384 0.133 0.494 53 S N 0.172 115.945 115.700 0.121 0.000 2.380 53 S HA -0.300 nan 4.470 nan 0.000 0.229 53 S C 1.563 176.187 174.600 0.040 0.000 1.043 53 S CA 3.113 61.355 58.200 0.070 0.000 1.038 53 S CB 0.076 63.312 63.200 0.061 0.000 0.872 53 S HN -0.613 7.753 8.310 0.093 0.000 0.456 54 L N -1.862 119.388 121.223 0.044 0.000 2.675 54 L HA -0.037 nan 4.340 nan 0.000 0.239 54 L C 0.062 176.895 176.870 -0.063 0.000 1.151 54 L CA -0.152 54.680 54.840 -0.012 0.000 0.905 54 L CB -0.230 41.883 42.059 0.091 0.000 1.057 54 L HN -0.288 7.895 8.230 0.067 0.087 0.435 55 G N -1.625 107.168 108.800 -0.012 0.000 2.296 55 G HA2 -0.390 nan 3.960 nan 0.000 0.282 55 G HA3 -0.390 nan 3.960 nan 0.000 0.282 55 G C 0.222 175.117 174.900 -0.008 0.000 1.014 55 G CA 0.737 45.826 45.100 -0.018 0.000 0.812 55 G HN -0.489 7.712 8.290 0.024 0.103 0.508 56 I N 1.410 122.008 120.570 0.046 0.000 2.517 56 I HA 0.006 nan 4.170 nan 0.000 0.285 56 I C -1.316 174.819 176.117 0.030 0.000 1.106 56 I CA -2.138 59.198 61.300 0.060 0.000 1.402 56 I CB 0.457 38.539 38.000 0.138 0.000 1.399 56 I HN -0.670 7.558 8.210 0.076 0.028 0.535 57 P HA -0.035 nan 4.420 nan 0.000 0.273 57 P C -2.009 175.272 177.300 -0.033 0.000 1.428 57 P CA -0.812 62.270 63.100 -0.029 0.000 0.995 57 P CB -0.528 31.124 31.700 -0.080 0.000 1.286 58 W N 5.235 126.441 121.300 -0.156 0.000 2.347 58 W HA -0.273 nan 4.660 nan 0.000 0.333 58 W C -0.756 175.707 176.519 -0.094 0.000 1.383 58 W CA 0.177 57.423 57.345 -0.165 0.000 1.283 58 W CB 0.702 30.066 29.460 -0.162 0.000 1.253 58 W HN -0.160 8.139 8.180 0.199 0.000 0.563 59 A N 10.699 133.079 122.820 -0.734 0.000 2.302 59 A HA 0.279 nan 4.320 nan 0.000 0.295 59 A C -2.214 174.800 177.584 -0.951 0.000 1.235 59 A CA -2.434 49.195 52.037 -0.681 0.000 0.876 59 A CB -0.162 18.432 19.000 -0.676 0.000 1.133 59 A HN 0.120 7.821 8.150 -0.748 0.000 0.533 60 P HA 0.049 nan 4.420 nan 0.000 0.271 60 P C -1.524 175.757 177.300 -0.031 0.000 1.216 60 P CA 0.098 63.010 63.100 -0.313 0.000 0.776 60 P CB 0.746 32.502 31.700 0.092 0.000 0.881 72 A N -0.088 122.707 122.820 -0.042 0.000 4.191 72 A HA -0.477 nan 4.320 nan 0.000 0.361 72 A C 1.454 179.027 177.584 -0.018 0.000 1.622 72 A CA 2.204 54.214 52.037 -0.044 0.000 0.840 72 A CB -1.221 17.754 19.000 -0.043 0.000 1.507 72 A HN 0.270 8.383 8.150 -0.061 0.000 0.562 73 G N -1.829 106.968 108.800 -0.004 0.000 2.440 73 G HA2 -0.430 nan 3.960 nan 0.000 0.218 73 G HA3 -0.430 nan 3.960 nan 0.000 0.218 73 G C 1.067 175.984 174.900 0.030 0.000 1.154 73 G CA 2.042 47.150 45.100 0.013 0.000 0.767 73 G HN 0.089 8.361 8.290 -0.007 0.014 0.552 74 C N 1.896 121.214 119.300 0.030 0.000 2.476 74 C HA -0.160 nan 4.460 nan 0.000 0.278 74 C C 1.472 176.495 174.990 0.054 0.000 1.274 74 C CA 2.601 61.645 59.018 0.042 0.000 1.713 74 C CB -1.663 26.101 27.740 0.039 0.000 2.039 74 C HN -0.713 7.530 8.230 0.021 0.000 0.484 75 L N -1.196 120.055 121.223 0.047 0.000 2.127 75 L HA -0.480 nan 4.340 nan 0.000 0.211 75 L C 2.077 178.992 176.870 0.075 0.000 1.089 75 L CA 3.290 58.166 54.840 0.060 0.000 0.757 75 L CB -0.335 41.739 42.059 0.025 0.000 0.899 75 L HN -0.156 8.092 8.230 0.030 0.000 0.434 76 S N -0.656 115.078 115.700 0.057 0.000 2.371 76 S HA -0.296 nan 4.470 nan 0.000 0.224 76 S C 2.065 176.741 174.600 0.126 0.000 1.029 76 S CA 4.145 62.397 58.200 0.085 0.000 0.978 76 S CB -0.439 62.787 63.200 0.043 0.000 0.833 76 S HN 0.298 8.541 8.310 0.032 0.087 0.466 77 Q N 2.507 122.369 119.800 0.103 0.000 2.124 77 Q HA -0.313 nan 4.340 nan 0.000 0.202 77 Q C 2.552 178.664 176.000 0.186 0.000 0.977 77 Q CA 3.357 59.232 55.803 0.121 0.000 0.850 77 Q CB -0.041 28.755 28.738 0.097 0.000 0.901 77 Q HN -0.331 7.906 8.270 0.079 0.081 0.429 78 L N -0.627 120.702 121.223 0.177 0.000 1.994 78 L HA -0.479 nan 4.340 nan 0.000 0.208 78 L C 1.779 178.776 176.870 0.211 0.000 1.071 78 L CA 3.438 58.417 54.840 0.231 0.000 0.745 78 L CB -0.554 41.560 42.059 0.092 0.000 0.892 78 L HN 0.033 8.338 8.230 0.126 0.000 0.431 79 H N -0.448 118.662 119.070 0.067 0.000 2.390 79 H HA -0.408 nan 4.556 nan 0.000 0.298 79 H C 2.516 177.899 175.328 0.093 0.000 1.106 79 H CA 4.120 60.204 56.048 0.059 0.000 1.297 79 H CB -0.020 29.782 29.762 0.065 0.000 1.375 79 H HN -0.044 8.378 8.280 0.236 0.000 0.509 80 S N -0.122 115.635 115.700 0.096 0.000 2.357 80 S HA -0.277 nan 4.470 nan 0.000 0.221 80 S C 2.289 176.892 174.600 0.004 0.000 1.031 80 S CA 4.317 62.553 58.200 0.060 0.000 0.982 80 S CB -0.403 62.842 63.200 0.075 0.000 0.853 80 S HN 0.126 8.439 8.310 0.169 0.098 0.458 81 G N 1.879 110.678 108.800 -0.001 0.000 2.491 81 G HA2 -0.348 nan 3.960 nan 0.000 0.218 81 G HA3 -0.348 nan 3.960 nan 0.000 0.218 81 G C 0.879 175.640 174.900 -0.231 0.000 1.180 81 G CA 2.176 47.134 45.100 -0.237 0.000 0.774 81 G HN 0.077 8.431 8.290 0.106 0.000 0.562 82 L N 0.815 122.018 121.223 -0.034 0.000 2.042 82 L HA -0.407 nan 4.340 nan 0.000 0.210 82 L C 1.890 178.756 176.870 -0.007 0.000 1.076 82 L CA 2.666 57.522 54.840 0.025 0.000 0.749 82 L CB -0.315 41.746 42.059 0.002 0.000 0.893 82 L HN 0.207 8.470 8.230 0.055 0.000 0.432 83 F N -0.235 119.571 119.950 -0.241 0.000 2.146 83 F HA -0.325 nan 4.527 nan 0.000 0.298 83 F C 1.743 177.428 175.800 -0.192 0.000 1.096 83 F CA 2.978 60.842 58.000 -0.227 0.000 1.275 83 F CB 0.079 38.930 39.000 -0.249 0.000 1.008 83 F HN -0.583 7.603 8.300 -0.017 0.103 0.480 84 L N -0.475 120.601 121.223 -0.246 0.000 1.994 84 L HA -0.514 nan 4.340 nan 0.000 0.208 84 L C 1.584 178.176 176.870 -0.463 0.000 1.071 84 L CA 3.745 58.329 54.840 -0.426 0.000 0.745 84 L CB -0.142 41.620 42.059 -0.496 0.000 0.892 84 L HN 0.112 8.182 8.230 -0.145 0.074 0.431 85 Y N -2.565 117.581 120.300 -0.256 0.000 2.256 85 Y HA -0.506 nan 4.550 nan 0.000 0.288 85 Y C 2.439 178.242 175.900 -0.162 0.000 1.155 85 Y CA 3.696 61.675 58.100 -0.202 0.000 1.203 85 Y CB -0.915 37.408 38.460 -0.228 0.000 0.980 85 Y HN 0.130 8.109 8.280 -0.502 0.000 0.530 86 Q N -1.094 118.658 119.800 -0.081 0.000 2.224 86 Q HA -0.256 nan 4.340 nan 0.000 0.203 86 Q C 2.654 178.561 176.000 -0.155 0.000 0.970 86 Q CA 2.149 57.894 55.803 -0.096 0.000 0.865 86 Q CB -0.845 27.829 28.738 -0.107 0.000 0.922 86 Q HN 0.281 8.282 8.270 -0.116 0.199 0.445 87 G N -0.696 107.949 108.800 -0.259 0.000 2.404 87 G HA2 -0.232 nan 3.960 nan 0.000 0.214 87 G HA3 -0.232 nan 3.960 nan 0.000 0.214 87 G C 1.172 176.011 174.900 -0.102 0.000 1.189 87 G CA 1.744 46.703 45.100 -0.235 0.000 0.789 87 G HN -0.207 7.735 8.290 -0.334 0.148 0.533 88 L N 1.136 122.309 121.223 -0.084 0.000 2.131 88 L HA -0.383 nan 4.340 nan 0.000 0.210 88 L C 2.095 178.971 176.870 0.011 0.000 1.092 88 L CA 2.654 57.511 54.840 0.028 0.000 0.759 88 L CB -0.202 41.876 42.059 0.031 0.000 0.903 88 L HN -0.374 7.764 8.230 -0.153 0.000 0.435 89 L N -3.567 117.647 121.223 -0.016 0.000 2.179 89 L HA -0.378 nan 4.340 nan 0.000 0.208 89 L C 1.993 178.840 176.870 -0.037 0.000 1.096 89 L CA 2.416 57.236 54.840 -0.034 0.000 0.779 89 L CB -0.401 41.651 42.059 -0.012 0.000 0.922 89 L HN -0.646 7.567 8.230 -0.017 0.007 0.443 90 Q N -1.927 117.856 119.800 -0.029 0.000 2.172 90 Q HA -0.272 nan 4.340 nan 0.000 0.200 90 Q C 2.676 178.681 176.000 0.008 0.000 0.964 90 Q CA 2.934 58.725 55.803 -0.020 0.000 0.855 90 Q CB 0.014 28.732 28.738 -0.034 0.000 0.918 90 Q HN -0.549 7.607 8.270 -0.041 0.089 0.444 91 A N -0.496 122.355 122.820 0.053 0.000 2.067 91 A HA -0.154 nan 4.320 nan 0.000 0.219 91 A C 0.892 178.612 177.584 0.226 0.000 1.158 91 A CA 2.562 54.703 52.037 0.173 0.000 0.661 91 A CB -0.573 18.615 19.000 0.314 0.000 0.801 91 A HN -0.279 7.874 8.150 0.041 0.021 0.452 92 L N -5.160 116.051 121.223 -0.020 0.000 2.610 92 L HA -0.171 nan 4.340 nan 0.000 0.232 92 L C -0.066 176.767 176.870 -0.062 0.000 1.149 92 L CA -0.384 54.341 54.840 -0.192 0.000 0.872 92 L CB -0.463 41.392 42.059 -0.340 0.000 0.992 92 L HN -0.801 7.357 8.230 -0.054 0.039 0.447 93 E N -1.653 118.542 120.200 -0.009 0.000 2.103 93 E HA -0.502 nan 4.350 nan 0.000 0.186 93 E C -0.117 176.474 176.600 -0.014 0.000 1.392 93 E CA 1.328 57.727 56.400 -0.001 0.000 0.691 93 E CB -2.063 27.650 29.700 0.021 0.000 1.068 93 E HN -0.267 7.909 8.360 0.009 0.189 0.328 94 G N -3.689 105.094 108.800 -0.027 0.000 2.267 94 G HA2 -0.484 nan 3.960 nan 0.000 0.257 94 G HA3 -0.484 nan 3.960 nan 0.000 0.257 94 G C 0.589 175.474 174.900 -0.025 0.000 0.998 94 G CA 0.464 45.551 45.100 -0.021 0.000 0.620 94 G HN 0.469 8.737 8.290 -0.036 0.000 0.529 95 I N -2.000 118.542 120.570 -0.045 0.000 4.588 95 I HA -0.580 nan 4.170 nan 0.000 0.053 95 I C -1.538 174.571 176.117 -0.014 0.000 0.617 95 I CA 3.213 64.481 61.300 -0.054 0.000 0.853 95 I CB -0.472 37.501 38.000 -0.045 0.000 0.779 95 I HN 0.463 8.446 8.210 -0.052 0.195 0.163 96 S N -2.240 113.476 115.700 0.027 0.000 2.567 96 S HA 0.373 nan 4.470 nan 0.000 0.270 96 S C -2.497 172.133 174.600 0.050 0.000 1.152 96 S CA -1.690 56.545 58.200 0.059 0.000 0.835 96 S CB 1.828 65.123 63.200 0.159 0.000 1.115 96 S HN -0.362 7.907 8.310 0.025 0.056 0.459 97 P HA -0.140 nan 4.420 nan 0.000 0.220 97 P C -0.382 176.932 177.300 0.024 0.000 1.144 97 P CA 2.384 65.502 63.100 0.029 0.000 0.800 97 P CB 0.122 31.839 31.700 0.028 0.000 0.772 98 E N -3.596 116.624 120.200 0.033 0.000 2.086 98 E HA -0.115 nan 4.350 nan 0.000 0.190 98 E C 1.223 177.825 176.600 0.002 0.000 0.975 98 E CA 2.022 58.427 56.400 0.009 0.000 0.813 98 E CB -0.103 29.589 29.700 -0.012 0.000 0.768 98 E HN -0.464 7.882 8.360 0.060 0.050 0.457 99 L N -1.417 119.819 121.223 0.022 0.000 2.418 99 L HA -0.075 nan 4.340 nan 0.000 0.218 99 L C 1.670 178.541 176.870 0.001 0.000 1.125 99 L CA 0.903 55.750 54.840 0.011 0.000 0.835 99 L CB -0.038 42.045 42.059 0.040 0.000 0.953 99 L HN -0.838 7.422 8.230 0.050 0.000 0.454 100 G N 0.447 109.250 108.800 0.005 0.000 2.764 100 G HA2 -0.322 nan 3.960 nan 0.000 0.219 100 G HA3 -0.322 nan 3.960 nan 0.000 0.219 100 G C -1.587 173.309 174.900 -0.007 0.000 1.259 100 G CA 3.526 48.624 45.100 -0.002 0.000 0.793 100 G HN 0.334 8.600 8.290 0.014 0.032 0.633 101 P HA -0.133 nan 4.420 nan 0.000 0.219 101 P C 1.419 178.711 177.300 -0.013 0.000 1.146 101 P CA 2.638 65.732 63.100 -0.009 0.000 0.808 101 P CB -0.509 31.185 31.700 -0.010 0.000 0.779 102 T N 1.973 116.517 114.554 -0.016 0.000 2.746 102 T HA -0.207 nan 4.350 nan 0.000 0.267 102 T C 2.499 177.187 174.700 -0.020 0.000 1.039 102 T CA 4.817 66.905 62.100 -0.021 0.000 1.142 102 T CB -0.517 68.337 68.868 -0.024 0.000 0.866 102 T HN -0.343 7.774 8.240 -0.015 0.114 0.444 103 L N 0.541 121.752 121.223 -0.020 0.000 2.109 103 L HA -0.358 nan 4.340 nan 0.000 0.207 103 L C 1.288 178.149 176.870 -0.015 0.000 1.086 103 L CA 3.122 57.949 54.840 -0.022 0.000 0.760 103 L CB -0.276 41.766 42.059 -0.029 0.000 0.910 103 L HN -0.174 7.956 8.230 -0.018 0.090 0.437 104 D N -0.773 119.620 120.400 -0.012 0.000 2.178 104 D HA -0.257 nan 4.640 nan 0.000 0.201 104 D C 2.683 178.980 176.300 -0.004 0.000 0.980 104 D CA 3.642 57.639 54.000 -0.007 0.000 0.842 104 D CB -0.537 40.260 40.800 -0.005 0.000 0.948 104 D HN 0.109 8.403 8.370 -0.012 0.069 0.472 105 T N 2.877 117.428 114.554 -0.007 0.000 2.812 105 T HA -0.123 nan 4.350 nan 0.000 0.264 105 T C 1.910 176.608 174.700 -0.003 0.000 1.042 105 T CA 4.471 66.568 62.100 -0.005 0.000 1.140 105 T CB -0.075 68.786 68.868 -0.012 0.000 0.870 105 T HN -0.492 7.742 8.240 -0.010 0.000 0.445 106 L N 1.217 122.436 121.223 -0.007 0.000 2.046 106 L HA -0.324 nan 4.340 nan 0.000 0.208 106 L C 1.117 177.993 176.870 0.011 0.000 1.077 106 L CA 2.770 57.608 54.840 -0.003 0.000 0.747 106 L CB -0.557 41.493 42.059 -0.014 0.000 0.896 106 L HN -0.451 7.772 8.230 -0.012 0.000 0.432 107 Q N -1.304 118.501 119.800 0.008 0.000 2.061 107 Q HA -0.386 nan 4.340 nan 0.000 0.204 107 Q C 2.896 178.913 176.000 0.029 0.000 0.984 107 Q CA 3.529 59.342 55.803 0.016 0.000 0.846 107 Q CB -0.204 28.537 28.738 0.005 0.000 0.902 107 Q HN -0.146 8.124 8.270 -0.000 0.000 0.421 108 L N -0.835 120.403 121.223 0.024 0.000 2.083 108 L HA -0.442 nan 4.340 nan 0.000 0.209 108 L C 2.203 179.101 176.870 0.046 0.000 1.083 108 L CA 2.795 57.654 54.840 0.032 0.000 0.752 108 L CB -0.443 41.629 42.059 0.022 0.000 0.899 108 L HN -0.713 7.526 8.230 0.015 0.000 0.433 109 D N -0.454 119.971 120.400 0.040 0.000 2.097 109 D HA -0.222 nan 4.640 nan 0.000 0.197 109 D C 2.675 179.037 176.300 0.105 0.000 0.984 109 D CA 3.365 57.396 54.000 0.052 0.000 0.826 109 D CB -0.364 40.448 40.800 0.020 0.000 0.973 109 D HN -0.290 8.095 8.370 0.026 0.000 0.460 110 V N 0.291 120.269 119.914 0.107 0.000 2.282 110 V HA -0.431 nan 4.120 nan 0.000 0.249 110 V C 1.799 177.991 176.094 0.163 0.000 1.057 110 V CA 4.447 66.842 62.300 0.159 0.000 1.032 110 V CB -0.849 31.038 31.823 0.107 0.000 0.645 110 V HN 0.037 8.269 8.190 0.071 0.000 0.447 111 A N -2.511 120.376 122.820 0.111 0.000 2.019 111 A HA -0.363 nan 4.320 nan 0.000 0.219 111 A C 1.570 179.232 177.584 0.130 0.000 1.164 111 A CA 3.352 55.450 52.037 0.102 0.000 0.644 111 A CB -0.777 18.265 19.000 0.069 0.000 0.805 111 A HN 0.347 8.440 8.150 0.085 0.108 0.449 112 D N -1.109 119.380 120.400 0.148 0.000 2.213 112 D HA -0.085 nan 4.640 nan 0.000 0.205 112 D C 1.873 178.332 176.300 0.264 0.000 0.961 112 D CA 2.737 56.837 54.000 0.167 0.000 0.853 112 D CB -0.177 40.698 40.800 0.125 0.000 0.967 112 D HN -0.596 7.725 8.370 0.134 0.129 0.496 113 F N 1.764 121.762 119.950 0.081 0.000 2.113 113 F HA -0.300 nan 4.527 nan 0.000 0.297 113 F C 0.794 176.690 175.800 0.159 0.000 1.103 113 F CA 1.960 60.015 58.000 0.091 0.000 1.248 113 F CB -0.251 38.794 39.000 0.075 0.000 0.999 113 F HN -0.281 8.229 8.300 0.351 0.000 0.475 114 A N -1.808 121.088 122.820 0.127 0.000 1.933 114 A HA -0.361 nan 4.320 nan 0.000 0.218 114 A C 2.142 179.898 177.584 0.287 0.000 1.175 114 A CA 3.492 55.594 52.037 0.108 0.000 0.628 114 A CB -0.889 18.144 19.000 0.054 0.000 0.814 114 A HN 0.149 8.421 8.150 0.204 0.000 0.444 115 T N 0.667 115.367 114.554 0.243 0.000 2.759 115 T HA -0.332 nan 4.350 nan 0.000 0.269 115 T C 1.884 176.770 174.700 0.310 0.000 1.042 115 T CA 5.444 67.703 62.100 0.266 0.000 1.140 115 T CB -0.537 68.440 68.868 0.182 0.000 0.864 115 T HN -0.223 8.135 8.240 0.196 0.000 0.455 116 T N 5.309 120.034 114.554 0.285 0.000 2.737 116 T HA -0.212 nan 4.350 nan 0.000 0.265 116 T C 1.952 176.875 174.700 0.371 0.000 1.038 116 T CA 4.868 67.159 62.100 0.317 0.000 1.144 116 T CB -0.690 68.373 68.868 0.325 0.000 0.866 116 T HN -0.699 7.580 8.240 0.274 0.124 0.434 117 I N 0.748 121.489 120.570 0.285 0.000 2.163 117 I HA -0.434 nan 4.170 nan 0.000 0.243 117 I C 1.244 177.445 176.117 0.140 0.000 1.085 117 I CA 3.324 64.776 61.300 0.254 0.000 1.347 117 I CB -1.255 36.824 38.000 0.131 0.000 1.044 117 I HN -0.201 8.114 8.210 0.176 0.000 0.408 118 W N 0.210 121.495 121.300 -0.025 0.000 2.333 118 W HA -0.539 nan 4.660 nan 0.000 0.316 118 W C 1.987 178.463 176.519 -0.071 0.000 1.215 118 W CA 5.136 62.386 57.345 -0.157 0.000 1.278 118 W CB -0.163 29.220 29.460 -0.129 0.000 1.154 118 W HN 0.095 8.436 8.180 0.389 0.072 0.486 119 Q N -3.256 116.651 119.800 0.178 0.000 2.135 119 Q HA -0.551 nan 4.340 nan 0.000 0.204 119 Q C 2.519 178.441 176.000 -0.130 0.000 0.981 119 Q CA 3.330 59.148 55.803 0.025 0.000 0.856 119 Q CB -0.374 28.456 28.738 0.154 0.000 0.902 119 Q HN 0.077 8.573 8.270 0.377 0.000 0.425 120 Q N 0.249 119.990 119.800 -0.098 0.000 2.123 120 Q HA -0.191 nan 4.340 nan 0.000 0.199 120 Q C 2.205 178.002 176.000 -0.338 0.000 0.966 120 Q CA 2.357 57.995 55.803 -0.275 0.000 0.845 120 Q CB -0.407 27.962 28.738 -0.615 0.000 0.907 120 Q HN -0.257 8.042 8.270 0.047 0.000 0.439 121 M N -0.456 118.932 119.600 -0.353 0.000 2.279 121 M HA -0.452 nan 4.480 nan 0.000 0.264 121 M C 2.092 178.131 176.300 -0.435 0.000 1.062 121 M CA 3.979 59.053 55.300 -0.376 0.000 1.099 121 M CB -0.321 32.038 32.600 -0.402 0.000 1.394 121 M HN 0.091 8.195 8.290 -0.311 0.000 0.426 122 E N -1.491 118.371 120.200 -0.562 0.000 2.017 122 E HA -0.336 nan 4.350 nan 0.000 0.193 122 E C 3.053 179.480 176.600 -0.289 0.000 0.997 122 E CA 2.849 58.955 56.400 -0.489 0.000 0.804 122 E CB -0.886 28.504 29.700 -0.517 0.000 0.757 122 E HN -0.280 7.673 8.360 -0.667 0.007 0.448 123 E N -0.337 119.720 120.200 -0.239 0.000 2.065 123 E HA -0.229 nan 4.350 nan 0.000 0.201 123 E C 2.127 178.627 176.600 -0.166 0.000 1.016 123 E CA 2.429 58.727 56.400 -0.169 0.000 0.818 123 E CB -0.791 28.817 29.700 -0.153 0.000 0.749 123 E HN -0.666 7.540 8.360 -0.257 0.000 0.453 124 L N -4.003 117.102 121.223 -0.197 0.000 2.633 124 L HA -0.014 nan 4.340 nan 0.000 0.235 124 L C 1.238 178.018 176.870 -0.150 0.000 1.163 124 L CA 0.869 55.608 54.840 -0.169 0.000 0.859 124 L CB -0.825 41.119 42.059 -0.191 0.000 0.973 124 L HN -0.158 7.930 8.230 -0.236 0.000 0.451 125 G N -3.692 105.008 108.800 -0.167 0.000 2.199 125 G HA2 -0.402 nan 3.960 nan 0.000 0.254 125 G HA3 -0.402 nan 3.960 nan 0.000 0.254 125 G C 0.310 175.120 174.900 -0.150 0.000 0.982 125 G CA 0.233 45.247 45.100 -0.143 0.000 0.632 125 G HN -0.067 7.896 8.290 -0.200 0.207 0.529 138 P HA 0.027 nan 4.420 nan 0.000 0.266 138 P C -2.208 174.821 177.300 -0.452 0.000 1.193 138 P CA 0.190 63.069 63.100 -0.369 0.000 0.770 138 P CB 0.488 31.929 31.700 -0.433 0.000 0.836 139 A N 0.419 122.901 122.820 -0.564 0.000 2.374 139 A HA 0.400 nan 4.320 nan 0.000 0.317 139 A C -1.309 175.883 177.584 -0.653 0.000 1.094 139 A CA -0.369 51.427 52.037 -0.401 0.000 0.765 139 A CB 3.049 21.936 19.000 -0.187 0.000 1.268 139 A HN -0.089 7.718 8.150 -0.572 0.000 0.438 140 F N 1.584 121.521 119.950 -0.021 0.000 2.359 140 F HA 0.133 nan 4.527 nan 0.000 0.370 140 F C -0.790 175.002 175.800 -0.014 0.000 1.077 140 F CA -0.638 57.348 58.000 -0.023 0.000 1.136 140 F CB 0.550 39.526 39.000 -0.039 0.000 1.387 140 F HN 0.541 8.879 8.300 0.063 0.000 0.468 141 A N 5.295 128.151 122.820 0.059 0.000 1.851 141 A HA -0.124 nan 4.320 nan 0.000 0.216 141 A C -0.283 177.345 177.584 0.074 0.000 1.195 141 A CA 1.662 53.727 52.037 0.047 0.000 0.622 141 A CB 0.429 19.445 19.000 0.026 0.000 0.831 141 A HN 0.114 8.383 8.150 0.003 -0.117 0.444 142 S N -2.232 113.529 115.700 0.102 0.000 2.739 142 S HA 0.183 nan 4.470 nan 0.000 0.306 142 S C 0.581 175.226 174.600 0.074 0.000 1.115 142 S CA -1.196 57.058 58.200 0.091 0.000 0.985 142 S CB 2.622 65.894 63.200 0.119 0.000 1.133 142 S HN -0.743 7.789 8.310 0.130 -0.143 0.541 143 A N 1.968 124.814 122.820 0.043 0.000 1.908 143 A HA -0.220 nan 4.320 nan 0.000 0.218 143 A C 2.071 179.631 177.584 -0.040 0.000 1.181 143 A CA 3.162 55.189 52.037 -0.017 0.000 0.627 143 A CB -0.490 18.489 19.000 -0.035 0.000 0.818 143 A HN 0.700 8.876 8.150 0.044 0.000 0.445 144 F N -1.341 118.561 119.950 -0.081 0.000 2.202 144 F HA -0.370 nan 4.527 nan 0.000 0.301 144 F C 1.449 177.233 175.800 -0.027 0.000 1.082 144 F CA 2.898 60.852 58.000 -0.077 0.000 1.313 144 F CB 0.023 38.997 39.000 -0.043 0.000 1.024 144 F HN -0.084 8.324 8.300 0.180 0.000 0.495 145 Q N -1.454 118.329 119.800 -0.029 0.000 2.187 145 Q HA -0.328 nan 4.340 nan 0.000 0.199 145 Q C 2.580 178.551 176.000 -0.049 0.000 0.957 145 Q CA 3.011 58.790 55.803 -0.040 0.000 0.857 145 Q CB -0.085 28.772 28.738 0.199 0.000 0.929 145 Q HN -0.439 7.787 8.270 0.131 0.123 0.453 146 R N 0.704 121.151 120.500 -0.088 0.000 2.062 146 R HA -0.307 nan 4.340 nan 0.000 0.231 146 R C 2.309 178.429 176.300 -0.300 0.000 1.136 146 R CA 3.599 59.572 56.100 -0.211 0.000 0.948 146 R CB -0.294 29.937 30.300 -0.116 0.000 0.845 146 R HN -0.039 8.207 8.270 -0.040 0.000 0.430 147 R N -0.693 119.626 120.500 -0.301 0.000 2.103 147 R HA -0.417 nan 4.340 nan 0.000 0.234 147 R C 2.364 178.478 176.300 -0.310 0.000 1.132 147 R CA 3.449 59.366 56.100 -0.305 0.000 0.925 147 R CB -0.333 29.719 30.300 -0.412 0.000 0.842 147 R HN 0.051 8.150 8.270 -0.285 0.000 0.430 148 A N -2.776 119.751 122.820 -0.488 0.000 1.978 148 A HA -0.174 nan 4.320 nan 0.000 0.220 148 A C 2.112 179.551 177.584 -0.242 0.000 1.170 148 A CA 2.807 54.597 52.037 -0.412 0.000 0.636 148 A CB -0.853 17.707 19.000 -0.733 0.000 0.810 148 A HN -0.258 7.463 8.150 -0.714 0.000 0.448 149 G N -1.901 106.736 108.800 -0.271 0.000 2.402 149 G HA2 -0.341 nan 3.960 nan 0.000 0.216 149 G HA3 -0.341 nan 3.960 nan 0.000 0.216 149 G C 1.084 175.823 174.900 -0.269 0.000 1.162 149 G CA 1.669 46.605 45.100 -0.274 0.000 0.777 149 G HN -0.073 7.902 8.290 -0.328 0.118 0.539 150 G N 0.882 109.514 108.800 -0.282 0.000 2.432 150 G HA2 -0.299 nan 3.960 nan 0.000 0.219 150 G HA3 -0.299 nan 3.960 nan 0.000 0.219 150 G C 1.275 176.113 174.900 -0.103 0.000 1.135 150 G CA 1.834 46.826 45.100 -0.181 0.000 0.767 150 G HN 0.032 8.051 8.290 -0.317 0.081 0.550 151 V N 3.567 123.423 119.914 -0.096 0.000 2.244 151 V HA -0.377 nan 4.120 nan 0.000 0.244 151 V C 1.923 177.989 176.094 -0.048 0.000 1.042 151 V CA 3.992 66.255 62.300 -0.062 0.000 1.006 151 V CB -0.384 31.409 31.823 -0.051 0.000 0.641 151 V HN -0.409 7.597 8.190 -0.129 0.107 0.446 152 L N -2.491 118.722 121.223 -0.018 0.000 2.093 152 L HA -0.317 nan 4.340 nan 0.000 0.208 152 L C 2.550 179.492 176.870 0.121 0.000 1.085 152 L CA 3.521 58.388 54.840 0.043 0.000 0.755 152 L CB -0.397 41.757 42.059 0.159 0.000 0.904 152 L HN -0.357 7.854 8.230 -0.032 0.000 0.435 153 V N -1.761 118.227 119.914 0.123 0.000 2.591 153 V HA -0.266 nan 4.120 nan 0.000 0.249 153 V C 1.065 177.215 176.094 0.094 0.000 1.053 153 V CA 2.976 65.407 62.300 0.217 0.000 1.068 153 V CB -0.781 31.146 31.823 0.173 0.000 0.689 153 V HN 0.268 8.480 8.190 0.037 0.000 0.462 154 A N 0.251 123.069 122.820 -0.003 0.000 1.930 154 A HA -0.304 nan 4.320 nan 0.000 0.217 154 A C 1.812 179.358 177.584 -0.063 0.000 1.175 154 A CA 3.451 55.462 52.037 -0.042 0.000 0.627 154 A CB -1.013 17.956 19.000 -0.052 0.000 0.815 154 A HN -0.049 8.090 8.150 -0.018 0.000 0.443 155 S N -1.480 114.167 115.700 -0.089 0.000 2.368 155 S HA -0.293 nan 4.470 nan 0.000 0.224 155 S C 2.067 176.553 174.600 -0.191 0.000 1.029 155 S CA 3.117 61.223 58.200 -0.155 0.000 0.988 155 S CB -0.093 62.986 63.200 -0.201 0.000 0.838 155 S HN -0.212 8.049 8.310 -0.077 0.003 0.462 156 H N 1.398 120.546 119.070 0.130 0.000 2.428 156 H HA -0.147 nan 4.556 nan 0.000 0.296 156 H C 2.565 177.898 175.328 0.009 0.000 1.062 156 H CA 3.464 59.641 56.048 0.216 0.000 1.350 156 H CB 0.182 30.194 29.762 0.417 0.000 1.403 156 H HN -0.363 7.779 8.280 -0.070 0.096 0.533 157 L N -0.125 121.001 121.223 -0.161 0.000 2.141 157 L HA -0.286 nan 4.340 nan 0.000 0.209 157 L C 1.522 178.326 176.870 -0.110 0.000 1.094 157 L CA 2.424 56.982 54.840 -0.470 0.000 0.763 157 L CB -0.450 41.318 42.059 -0.484 0.000 0.908 157 L HN 0.390 8.579 8.230 -0.069 0.000 0.437 158 Q N -0.473 119.297 119.800 -0.049 0.000 2.030 158 Q HA -0.369 nan 4.340 nan 0.000 0.204 158 Q C 2.496 178.518 176.000 0.036 0.000 0.986 158 Q CA 2.974 58.768 55.803 -0.014 0.000 0.843 158 Q CB -0.539 28.181 28.738 -0.030 0.000 0.904 158 Q HN -0.091 8.141 8.270 -0.063 0.000 0.420 159 S N 0.400 116.154 115.700 0.090 0.000 2.368 159 S HA -0.325 nan 4.470 nan 0.000 0.225 159 S C 2.059 176.753 174.600 0.157 0.000 1.030 159 S CA 3.646 61.932 58.200 0.144 0.000 0.999 159 S CB -0.248 63.089 63.200 0.228 0.000 0.844 159 S HN -0.772 7.589 8.310 0.085 0.000 0.459 160 F N 3.639 123.622 119.950 0.056 0.000 2.120 160 F HA -0.366 nan 4.527 nan 0.000 0.300 160 F C 1.254 177.067 175.800 0.021 0.000 1.095 160 F CA 3.707 61.713 58.000 0.010 0.000 1.249 160 F CB 0.101 39.019 39.000 -0.136 0.000 0.995 160 F HN -0.050 8.429 8.300 0.298 0.000 0.480 161 L N -3.302 117.917 121.223 -0.008 0.000 2.240 161 L HA -0.403 nan 4.340 nan 0.000 0.211 161 L C 1.937 178.799 176.870 -0.013 0.000 1.106 161 L CA 2.634 57.460 54.840 -0.024 0.000 0.793 161 L CB -0.361 41.732 42.059 0.056 0.000 0.927 161 L HN -0.189 8.113 8.230 0.120 0.000 0.446 162 E N 0.581 120.793 120.200 0.020 0.000 2.028 162 E HA -0.364 nan 4.350 nan 0.000 0.191 162 E C 2.470 179.137 176.600 0.111 0.000 0.988 162 E CA 3.711 60.175 56.400 0.107 0.000 0.799 162 E CB -0.264 29.490 29.700 0.091 0.000 0.755 162 E HN -0.412 7.858 8.360 0.024 0.104 0.447 163 V N 0.323 120.232 119.914 -0.009 0.000 2.392 163 V HA -0.403 nan 4.120 nan 0.000 0.249 163 V C 1.984 177.985 176.094 -0.154 0.000 1.059 163 V CA 4.610 66.863 62.300 -0.079 0.000 1.051 163 V CB -1.151 30.629 31.823 -0.072 0.000 0.658 163 V HN 0.046 8.231 8.190 -0.008 0.000 0.455 164 S N 0.335 115.909 115.700 -0.210 0.000 2.402 164 S HA -0.264 nan 4.470 nan 0.000 0.229 164 S C 1.822 176.405 174.600 -0.027 0.000 1.021 164 S CA 3.470 61.570 58.200 -0.165 0.000 0.974 164 S CB -0.140 62.919 63.200 -0.235 0.000 0.800 164 S HN -0.229 7.841 8.310 -0.286 0.068 0.484 165 Y N 2.562 122.804 120.300 -0.097 0.000 2.242 165 Y HA -0.356 nan 4.550 nan 0.000 0.291 165 Y C 0.912 176.753 175.900 -0.097 0.000 1.137 165 Y CA 3.165 61.219 58.100 -0.076 0.000 1.181 165 Y CB -0.206 38.209 38.460 -0.075 0.000 0.989 165 Y HN 0.057 8.220 8.280 0.149 0.208 0.527 166 R N -1.322 118.862 120.500 -0.527 0.000 2.066 166 R HA -0.243 nan 4.340 nan 0.000 0.232 166 R C 2.302 178.246 176.300 -0.594 0.000 1.131 166 R CA 2.668 58.380 56.100 -0.647 0.000 0.955 166 R CB -1.209 28.813 30.300 -0.464 0.000 0.851 166 R HN -0.029 8.032 8.270 -0.232 0.069 0.432 167 V N -0.332 119.381 119.914 -0.335 0.000 2.719 167 V HA -0.245 nan 4.120 nan 0.000 0.252 167 V C 1.524 177.577 176.094 -0.068 0.000 1.065 167 V CA 3.182 65.372 62.300 -0.183 0.000 1.086 167 V CB -0.332 31.439 31.823 -0.087 0.000 0.700 167 V HN 0.025 8.060 8.190 -0.259 0.000 0.467 168 L N -0.638 120.547 121.223 -0.063 0.000 2.017 168 L HA -0.496 nan 4.340 nan 0.000 0.208 168 L C 1.608 178.493 176.870 0.025 0.000 1.073 168 L CA 3.362 58.215 54.840 0.021 0.000 0.745 168 L CB -0.593 41.490 42.059 0.040 0.000 0.894 168 L HN -0.377 7.793 8.230 -0.101 0.000 0.432 169 R N -1.853 118.620 120.500 -0.046 0.000 2.113 169 R HA -0.491 nan 4.340 nan 0.000 0.244 169 R C 2.995 179.400 176.300 0.175 0.000 1.142 169 R CA 3.431 59.547 56.100 0.026 0.000 0.953 169 R CB -0.291 29.978 30.300 -0.052 0.000 0.860 169 R HN -0.802 7.375 8.270 -0.155 0.000 0.438 170 H N -0.575 118.456 119.070 -0.064 0.000 2.326 170 H HA -0.128 nan 4.556 nan 0.000 0.301 170 H C 1.995 177.316 175.328 -0.011 0.000 1.081 170 H CA 2.524 58.550 56.048 -0.037 0.000 1.334 170 H CB -0.043 29.694 29.762 -0.043 0.000 1.385 170 H HN -0.571 7.676 8.280 0.140 0.117 0.504 171 L N -2.115 119.183 121.223 0.125 0.000 2.711 171 L HA -0.057 nan 4.340 nan 0.000 0.242 171 L C -0.456 176.461 176.870 0.079 0.000 1.153 171 L CA -0.169 54.722 54.840 0.084 0.000 0.898 171 L CB -0.528 41.582 42.059 0.085 0.000 1.044 171 L HN 0.130 8.357 8.230 0.122 0.077 0.437 172 A N 0.000 122.867 122.820 0.078 0.000 2.254 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A CA 0.000 52.079 52.037 0.069 0.000 0.836 172 A CB 0.000 19.037 19.000 0.062 0.000 0.831 172 A HN 0.000 7.994 8.150 0.085 0.207 0.486