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_A 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 0.000 176.939 176.870 0.115 0.000 1.165 9 L CA 0.000 54.886 54.840 0.077 0.000 0.813 9 L CB 0.000 42.142 42.059 0.139 0.000 0.961 10 P HA 0.102 nan 4.420 nan 0.000 0.269 10 P C 0.058 177.454 177.300 0.160 0.000 1.252 10 P CA -0.370 62.800 63.100 0.117 0.000 0.780 10 P CB 0.856 32.610 31.700 0.090 0.000 0.829 11 Q N 5.938 125.794 119.800 0.093 0.000 2.268 11 Q HA -0.526 nan 4.340 nan 0.000 0.213 11 Q C 2.271 178.306 176.000 0.058 0.000 0.995 11 Q CA 3.457 59.297 55.803 0.062 0.000 0.901 11 Q CB -0.382 28.376 28.738 0.033 0.000 0.921 11 Q HN 0.649 8.961 8.270 0.070 0.000 0.421 12 S N -2.043 113.706 115.700 0.082 0.000 2.345 12 S HA -0.233 nan 4.470 nan 0.000 0.220 12 S C 1.498 176.154 174.600 0.094 0.000 1.031 12 S CA 2.990 61.234 58.200 0.073 0.000 0.996 12 S CB -0.653 62.595 63.200 0.079 0.000 0.882 12 S HN -0.196 8.132 8.310 0.090 0.036 0.445 13 F N 2.825 122.793 119.950 0.029 0.000 2.091 13 F HA -0.329 nan 4.527 nan 0.000 0.299 13 F C 1.155 176.989 175.800 0.057 0.000 1.103 13 F CA 2.865 60.892 58.000 0.044 0.000 1.228 13 F CB -0.159 38.863 39.000 0.037 0.000 0.984 13 F HN -0.311 8.168 8.300 0.298 0.000 0.477 14 L N -2.168 118.894 121.223 -0.267 0.000 2.191 14 L HA -0.333 nan 4.340 nan 0.000 0.212 14 L C 1.625 178.365 176.870 -0.216 0.000 1.103 14 L CA 3.458 58.095 54.840 -0.338 0.000 0.769 14 L CB -0.135 41.867 42.059 -0.095 0.000 0.908 14 L HN -0.440 7.827 8.230 0.062 0.001 0.438 15 L N -2.716 118.433 121.223 -0.124 0.000 2.375 15 L HA -0.275 nan 4.340 nan 0.000 0.215 15 L C 1.868 178.681 176.870 -0.096 0.000 1.108 15 L CA 2.223 57.014 54.840 -0.082 0.000 0.830 15 L CB -0.570 41.466 42.059 -0.038 0.000 0.959 15 L HN -0.449 7.602 8.230 -0.083 0.129 0.457 16 K N 0.779 121.114 120.400 -0.108 0.000 2.103 16 K HA -0.183 nan 4.320 nan 0.000 0.204 16 K C 2.188 178.704 176.600 -0.139 0.000 1.052 16 K CA 2.639 58.877 56.287 -0.080 0.000 0.945 16 K CB -0.613 31.882 32.500 -0.009 0.000 0.722 16 K HN -0.366 7.726 8.250 -0.113 0.090 0.443 17 C N -0.239 118.916 119.300 -0.242 0.000 2.413 17 C HA -0.257 nan 4.460 nan 0.000 0.277 17 C C 2.020 176.865 174.990 -0.241 0.000 1.228 17 C CA 4.377 63.269 59.018 -0.210 0.000 1.731 17 C CB -1.809 25.800 27.740 -0.219 0.000 2.042 17 C HN -0.019 7.983 8.230 -0.379 0.000 0.468 18 L N -0.068 121.065 121.223 -0.151 0.000 2.043 18 L HA -0.455 nan 4.340 nan 0.000 0.212 18 L C 1.331 178.101 176.870 -0.165 0.000 1.075 18 L CA 3.505 58.283 54.840 -0.103 0.000 0.752 18 L CB -0.403 41.643 42.059 -0.022 0.000 0.891 18 L HN -0.288 7.858 8.230 -0.139 0.000 0.432 19 E N -2.523 117.586 120.200 -0.151 0.000 2.153 19 E HA -0.453 nan 4.350 nan 0.000 0.194 19 E C 2.399 178.880 176.600 -0.198 0.000 0.988 19 E CA 3.101 59.413 56.400 -0.145 0.000 0.811 19 E CB -0.329 29.311 29.700 -0.101 0.000 0.746 19 E HN -0.419 7.865 8.360 -0.127 0.000 0.466 20 Q N -0.673 118.949 119.800 -0.297 0.000 2.062 20 Q HA -0.197 nan 4.340 nan 0.000 0.196 20 Q C 2.443 178.114 176.000 -0.548 0.000 0.967 20 Q CA 2.820 58.374 55.803 -0.416 0.000 0.832 20 Q CB 0.444 28.858 28.738 -0.540 0.000 0.899 20 Q HN -0.521 7.431 8.270 -0.301 0.137 0.442 21 V N 1.616 121.136 119.914 -0.657 0.000 2.252 21 V HA -0.489 nan 4.120 nan 0.000 0.249 21 V C 2.123 178.055 176.094 -0.271 0.000 1.056 21 V CA 4.988 67.020 62.300 -0.446 0.000 1.022 21 V CB -0.779 30.874 31.823 -0.283 0.000 0.641 21 V HN 0.655 8.437 8.190 -0.680 0.000 0.445 22 R N -3.345 117.012 120.500 -0.239 0.000 2.152 22 R HA -0.259 nan 4.340 nan 0.000 0.232 22 R C 2.323 178.531 176.300 -0.152 0.000 1.117 22 R CA 1.718 57.701 56.100 -0.194 0.000 0.981 22 R CB -1.148 29.043 30.300 -0.182 0.000 0.870 22 R HN 0.371 8.494 8.270 -0.244 0.000 0.451 23 K N 0.964 121.271 120.400 -0.154 0.000 2.025 23 K HA -0.196 nan 4.320 nan 0.000 0.207 23 K C 2.351 178.898 176.600 -0.089 0.000 1.049 23 K CA 3.297 59.518 56.287 -0.110 0.000 0.933 23 K CB -0.160 32.278 32.500 -0.104 0.000 0.714 23 K HN -0.606 7.391 8.250 -0.192 0.138 0.438 24 I N -0.310 120.200 120.570 -0.100 0.000 2.202 24 I HA -0.569 nan 4.170 nan 0.000 0.242 24 I C 1.928 178.007 176.117 -0.063 0.000 1.091 24 I CA 4.128 65.395 61.300 -0.054 0.000 1.368 24 I CB -0.015 37.971 38.000 -0.022 0.000 1.058 24 I HN -0.095 8.025 8.210 -0.150 0.000 0.410 25 Q N -0.905 118.841 119.800 -0.091 0.000 2.096 25 Q HA -0.423 nan 4.340 nan 0.000 0.204 25 Q C 2.789 178.740 176.000 -0.082 0.000 0.982 25 Q CA 3.733 59.481 55.803 -0.092 0.000 0.850 25 Q CB -0.477 28.191 28.738 -0.118 0.000 0.901 25 Q HN 0.137 8.338 8.270 -0.116 0.000 0.422 26 G N -1.372 107.378 108.800 -0.082 0.000 2.422 26 G HA2 -0.359 nan 3.960 nan 0.000 0.218 26 G HA3 -0.359 nan 3.960 nan 0.000 0.218 26 G C 0.898 175.766 174.900 -0.054 0.000 1.146 26 G CA 1.859 46.917 45.100 -0.069 0.000 0.769 26 G HN 0.205 8.439 8.290 -0.093 0.000 0.547 27 D N 2.740 123.112 120.400 -0.046 0.000 2.117 27 D HA -0.268 nan 4.640 nan 0.000 0.198 27 D C 2.492 178.773 176.300 -0.033 0.000 0.982 27 D CA 3.310 57.290 54.000 -0.033 0.000 0.828 27 D CB -0.586 40.201 40.800 -0.020 0.000 0.967 27 D HN -0.281 8.059 8.370 -0.050 0.000 0.464 28 G N -0.146 108.631 108.800 -0.039 0.000 2.545 28 G HA2 -0.379 nan 3.960 nan 0.000 0.217 28 G HA3 -0.379 nan 3.960 nan 0.000 0.217 28 G C 0.918 175.791 174.900 -0.045 0.000 1.218 28 G CA 2.087 47.163 45.100 -0.041 0.000 0.787 28 G HN 0.268 8.532 8.290 -0.043 0.000 0.571 29 A N 1.595 124.383 122.820 -0.054 0.000 1.917 29 A HA -0.332 nan 4.320 nan 0.000 0.219 29 A C 1.962 179.517 177.584 -0.048 0.000 1.182 29 A CA 2.997 55.002 52.037 -0.055 0.000 0.633 29 A CB -0.752 18.211 19.000 -0.061 0.000 0.819 29 A HN 0.182 8.296 8.150 -0.059 0.000 0.448 30 A N -1.223 121.571 122.820 -0.043 0.000 1.892 30 A HA -0.289 nan 4.320 nan 0.000 0.218 30 A C 1.888 179.451 177.584 -0.034 0.000 1.188 30 A CA 2.911 54.925 52.037 -0.038 0.000 0.631 30 A CB -0.714 18.267 19.000 -0.033 0.000 0.822 30 A HN 0.038 7.977 8.150 -0.044 0.185 0.447 31 L N -1.591 119.615 121.223 -0.029 0.000 2.005 31 L HA -0.374 nan 4.340 nan 0.000 0.207 31 L C 1.883 178.739 176.870 -0.024 0.000 1.072 31 L CA 2.767 57.594 54.840 -0.022 0.000 0.744 31 L CB -0.483 41.565 42.059 -0.018 0.000 0.895 31 L HN -0.207 7.924 8.230 -0.030 0.081 0.433 32 Q N -1.613 118.168 119.800 -0.032 0.000 2.062 32 Q HA -0.541 nan 4.340 nan 0.000 0.209 32 Q C 2.233 178.207 176.000 -0.042 0.000 0.996 32 Q CA 3.928 59.709 55.803 -0.038 0.000 0.859 32 Q CB -0.158 28.549 28.738 -0.051 0.000 0.920 32 Q HN 0.053 8.301 8.270 -0.035 0.000 0.415 33 E N -1.566 118.605 120.200 -0.048 0.000 2.208 33 E HA -0.238 nan 4.350 nan 0.000 0.193 33 E C 2.467 179.034 176.600 -0.056 0.000 0.988 33 E CA 2.695 59.062 56.400 -0.054 0.000 0.828 33 E CB -0.738 28.930 29.700 -0.054 0.000 0.763 33 E HN -0.245 8.087 8.360 -0.047 0.000 0.478 34 K N 0.119 120.488 120.400 -0.051 0.000 2.155 34 K HA -0.184 nan 4.320 nan 0.000 0.203 34 K C 2.487 179.044 176.600 -0.072 0.000 1.052 34 K CA 3.008 59.254 56.287 -0.068 0.000 0.948 34 K CB -0.026 32.441 32.500 -0.056 0.000 0.728 34 K HN -0.572 7.559 8.250 -0.043 0.094 0.448 35 L N -0.569 120.649 121.223 -0.008 0.000 2.109 35 L HA -0.278 nan 4.340 nan 0.000 0.207 35 L C 1.819 178.720 176.870 0.052 0.000 1.086 35 L CA 3.051 57.942 54.840 0.085 0.000 0.760 35 L CB -0.141 41.978 42.059 0.100 0.000 0.910 35 L HN 0.190 8.326 8.230 -0.008 0.089 0.437 36 c N -0.927 117.668 118.600 -0.008 0.000 2.425 36 c HA -0.330 nan 4.570 nan 0.000 0.277 36 c C 1.816 175.882 174.090 -0.040 0.000 1.280 36 c CA 3.205 59.517 56.329 -0.029 0.000 1.744 36 c CB -1.621 40.846 42.510 -0.073 0.000 1.989 36 c HN 0.562 8.778 8.230 -0.023 0.000 0.491 37 A N -1.956 120.823 122.820 -0.069 0.000 2.220 37 A HA 0.034 nan 4.320 nan 0.000 0.211 37 A C 1.252 178.751 177.584 -0.142 0.000 1.176 37 A CA 2.060 54.047 52.037 -0.084 0.000 0.834 37 A CB -0.170 18.783 19.000 -0.078 0.000 0.868 37 A HN -0.051 7.877 8.150 -0.071 0.179 0.488 38 T N -0.407 113.991 114.554 -0.259 0.000 3.010 38 T HA 0.052 nan 4.350 nan 0.000 0.252 38 T C 0.758 175.166 174.700 -0.486 0.000 1.047 38 T CA 2.474 64.266 62.100 -0.514 0.000 1.140 38 T CB 1.049 69.335 68.868 -0.969 0.000 0.885 38 T HN -0.024 7.890 8.240 -0.229 0.189 0.464 39 Y N -2.469 117.833 120.300 0.003 0.000 2.715 39 Y HA 0.175 nan 4.550 nan 0.000 0.255 39 Y C -0.984 174.933 175.900 0.028 0.000 1.139 39 Y CA -1.970 56.143 58.100 0.021 0.000 1.151 39 Y CB 0.393 38.868 38.460 0.025 0.000 1.201 39 Y HN -0.339 7.866 8.280 -0.125 0.000 0.556 40 K N -4.099 116.369 120.400 0.113 0.000 2.960 40 K HA -0.402 nan 4.320 nan 0.000 0.259 40 K C -0.565 176.093 176.600 0.097 0.000 1.025 40 K CA 1.254 57.590 56.287 0.083 0.000 0.756 40 K CB -2.562 29.990 32.500 0.087 0.000 1.221 40 K HN -0.150 8.127 8.250 0.044 0.000 0.483 41 L N -1.188 120.097 121.223 0.103 0.000 2.288 41 L HA 0.092 nan 4.340 nan 0.000 0.283 41 L C -0.610 176.262 176.870 0.004 0.000 1.072 41 L CA -0.166 54.722 54.840 0.078 0.000 0.862 41 L CB -0.082 42.016 42.059 0.066 0.000 1.245 41 L HN -0.754 7.498 8.230 0.129 0.055 0.432 42 c N 2.711 121.275 118.600 -0.060 0.000 3.243 42 c HA 0.255 nan 4.570 nan 0.000 0.286 42 c C -0.531 173.288 174.090 -0.451 0.000 1.373 42 c CA -1.037 55.136 56.329 -0.260 0.000 1.749 42 c CB -0.103 42.204 42.510 -0.339 0.000 2.313 42 c HN 0.036 8.272 8.230 0.011 0.000 0.644 43 H N 0.078 119.159 119.070 0.018 0.000 3.172 43 H HA 0.367 nan 4.556 nan 0.000 0.322 43 H C -1.726 173.608 175.328 0.010 0.000 1.003 43 H CA -1.521 54.532 56.048 0.009 0.000 1.466 43 H CB 0.926 30.697 29.762 0.014 0.000 1.673 43 H HN -0.344 7.964 8.280 0.047 0.000 0.512 44 P HA -0.275 nan 4.420 nan 0.000 0.216 44 P C 0.880 178.222 177.300 0.069 0.000 1.154 44 P CA 2.305 65.438 63.100 0.055 0.000 0.865 44 P CB 0.344 32.043 31.700 -0.000 0.000 0.789 45 E N -4.011 116.231 120.200 0.070 0.000 2.338 45 E HA -0.222 nan 4.350 nan 0.000 0.197 45 E C 1.482 178.106 176.600 0.040 0.000 1.007 45 E CA 2.448 58.873 56.400 0.042 0.000 0.849 45 E CB -0.591 29.124 29.700 0.025 0.000 0.774 45 E HN 0.475 8.877 8.360 0.089 0.012 0.506 46 E N -2.006 118.236 120.200 0.070 0.000 2.489 46 E HA 0.004 nan 4.350 nan 0.000 0.193 46 E C 0.663 177.318 176.600 0.092 0.000 1.057 46 E CA 1.043 57.485 56.400 0.069 0.000 0.866 46 E CB 0.051 29.803 29.700 0.087 0.000 0.916 46 E HN -0.513 7.858 8.360 0.108 0.054 0.500 47 L N -2.219 119.055 121.223 0.085 0.000 3.184 47 L HA 0.354 nan 4.340 nan 0.000 0.283 47 L C -0.038 176.867 176.870 0.058 0.000 1.218 47 L CA -0.602 54.295 54.840 0.096 0.000 1.028 47 L CB 1.405 43.519 42.059 0.091 0.000 1.400 47 L HN -0.101 7.972 8.230 0.075 0.202 0.591 48 V N 1.999 121.912 119.914 -0.001 0.000 2.759 48 V HA -0.319 nan 4.120 nan 0.000 0.256 48 V C 0.981 176.908 176.094 -0.277 0.000 1.080 48 V CA 3.283 65.507 62.300 -0.128 0.000 1.101 48 V CB -0.456 31.277 31.823 -0.150 0.000 0.698 48 V HN -0.761 7.435 8.190 0.010 0.000 0.477 49 L N -1.092 120.075 121.223 -0.093 0.000 2.023 49 L HA -0.229 nan 4.340 nan 0.000 0.205 49 L C 1.245 178.153 176.870 0.064 0.000 1.073 49 L CA 3.302 58.138 54.840 -0.005 0.000 0.745 49 L CB -0.452 41.631 42.059 0.040 0.000 0.900 49 L HN -0.258 7.912 8.230 -0.033 0.040 0.435 50 L N -1.578 119.704 121.223 0.098 0.000 2.013 50 L HA -0.383 nan 4.340 nan 0.000 0.212 50 L C 1.924 178.867 176.870 0.121 0.000 1.073 50 L CA 3.036 57.958 54.840 0.136 0.000 0.753 50 L CB -0.573 41.602 42.059 0.194 0.000 0.890 50 L HN -0.344 7.948 8.230 0.103 0.000 0.432 51 G N -3.633 105.242 108.800 0.125 0.000 2.446 51 G HA2 -0.422 nan 3.960 nan 0.000 0.217 51 G HA3 -0.422 nan 3.960 nan 0.000 0.217 51 G C 1.190 176.205 174.900 0.191 0.000 1.168 51 G CA 2.401 47.603 45.100 0.170 0.000 0.771 51 G HN -0.086 8.269 8.290 0.107 0.000 0.551 52 H N 1.385 120.513 119.070 0.096 0.000 2.387 52 H HA -0.201 nan 4.556 nan 0.000 0.299 52 H C 3.405 178.739 175.328 0.011 0.000 1.099 52 H CA 1.481 57.561 56.048 0.054 0.000 1.315 52 H CB -0.370 29.429 29.762 0.062 0.000 1.380 52 H HN -0.093 8.119 8.280 0.069 0.109 0.513 53 S N 0.457 116.245 115.700 0.147 0.000 2.428 53 S HA -0.189 nan 4.470 nan 0.000 0.230 53 S C 1.293 175.894 174.600 0.001 0.000 1.014 53 S CA 3.204 61.443 58.200 0.064 0.000 0.957 53 S CB -0.041 63.199 63.200 0.068 0.000 0.784 53 S HN -0.322 7.985 8.310 0.159 0.098 0.499 54 L N -2.012 119.202 121.223 -0.016 0.000 2.554 54 L HA 0.027 nan 4.340 nan 0.000 0.226 54 L C 0.268 177.051 176.870 -0.144 0.000 1.137 54 L CA 0.171 54.942 54.840 -0.115 0.000 0.863 54 L CB 0.082 42.042 42.059 -0.164 0.000 0.985 54 L HN -0.566 7.573 8.230 0.031 0.109 0.451 55 G N -1.244 107.501 108.800 -0.091 0.000 2.296 55 G HA2 -0.368 nan 3.960 nan 0.000 0.282 55 G HA3 -0.368 nan 3.960 nan 0.000 0.282 55 G C 0.322 175.079 174.900 -0.237 0.000 1.014 55 G CA 0.459 45.480 45.100 -0.131 0.000 0.812 55 G HN -0.402 7.671 8.290 -0.026 0.201 0.508 56 I N 1.540 121.927 120.570 -0.305 0.000 2.826 56 I HA -0.169 nan 4.170 nan 0.000 0.295 56 I C -1.180 174.419 176.117 -0.864 0.000 1.213 56 I CA -1.125 59.841 61.300 -0.558 0.000 1.436 56 I CB 0.048 37.705 38.000 -0.572 0.000 1.348 56 I HN -0.692 7.366 8.210 -0.201 0.031 0.570 57 P HA 0.114 nan 4.420 nan 0.000 0.286 57 P C -2.045 174.707 177.300 -0.914 0.000 1.261 57 P CA -0.844 61.848 63.100 -0.679 0.000 0.821 57 P CB 0.846 32.311 31.700 -0.393 0.000 1.013 58 W N 0.849 122.056 121.300 -0.156 0.000 2.666 58 W HA 0.151 nan 4.660 nan 0.000 0.334 58 W C -0.804 175.639 176.519 -0.126 0.000 1.051 58 W CA -1.943 55.309 57.345 -0.156 0.000 1.224 58 W CB 1.718 31.155 29.460 -0.039 0.000 1.405 58 W HN -0.096 7.974 8.180 -0.184 0.000 0.513 59 A N 5.228 128.083 122.820 0.057 0.000 2.401 59 A HA 0.288 nan 4.320 nan 0.000 0.259 59 A C -1.226 176.460 177.584 0.169 0.000 1.103 59 A CA -1.568 50.453 52.037 -0.026 0.000 0.789 59 A CB -0.601 18.221 19.000 -0.297 0.000 1.035 59 A HN 0.317 8.520 8.150 0.088 0.000 0.491 60 P HA 0.156 nan 4.420 nan 0.000 0.273 60 P C -1.759 175.748 177.300 0.345 0.000 1.250 60 P CA -0.193 63.050 63.100 0.239 0.000 0.793 60 P CB 0.834 32.628 31.700 0.158 0.000 1.011 72 A N 0.815 123.614 122.820 -0.035 0.000 1.883 72 A HA -0.447 nan 4.320 nan 0.000 0.222 72 A C 1.834 179.406 177.584 -0.020 0.000 1.339 72 A CA 3.228 55.234 52.037 -0.051 0.000 0.692 72 A CB -1.044 17.925 19.000 -0.053 0.000 0.845 72 A HN 0.318 8.442 8.150 -0.043 0.000 0.467 73 G N -1.547 107.253 108.800 0.001 0.000 2.721 73 G HA2 -0.332 nan 3.960 nan 0.000 0.218 73 G HA3 -0.332 nan 3.960 nan 0.000 0.218 73 G C 1.134 176.062 174.900 0.047 0.000 1.265 73 G CA 2.111 47.226 45.100 0.025 0.000 0.796 73 G HN 0.295 8.582 8.290 -0.005 0.000 0.620 74 C N 2.550 121.879 119.300 0.048 0.000 2.413 74 C HA -0.174 nan 4.460 nan 0.000 0.277 74 C C 2.290 177.331 174.990 0.085 0.000 1.265 74 C CA 2.460 61.520 59.018 0.069 0.000 1.752 74 C CB -1.300 26.474 27.740 0.056 0.000 1.998 74 C HN 0.056 8.308 8.230 0.037 0.000 0.489 75 L N -0.678 120.581 121.223 0.061 0.000 2.131 75 L HA -0.383 nan 4.340 nan 0.000 0.210 75 L C 1.778 178.705 176.870 0.094 0.000 1.092 75 L CA 3.151 58.030 54.840 0.065 0.000 0.759 75 L CB -0.334 41.730 42.059 0.008 0.000 0.903 75 L HN 0.229 8.466 8.230 0.037 0.015 0.435 76 S N -0.568 115.180 115.700 0.081 0.000 2.414 76 S HA -0.231 nan 4.470 nan 0.000 0.227 76 S C 2.390 177.109 174.600 0.199 0.000 1.022 76 S CA 3.719 62.002 58.200 0.138 0.000 0.958 76 S CB -0.465 62.786 63.200 0.084 0.000 0.797 76 S HN 0.220 8.437 8.310 0.051 0.123 0.493 77 Q N 3.070 122.970 119.800 0.167 0.000 2.119 77 Q HA -0.282 nan 4.340 nan 0.000 0.201 77 Q C 2.365 178.527 176.000 0.269 0.000 0.972 77 Q CA 3.279 59.197 55.803 0.192 0.000 0.847 77 Q CB 0.068 28.908 28.738 0.170 0.000 0.903 77 Q HN -0.215 8.028 8.270 0.132 0.106 0.433 78 L N -0.289 121.094 121.223 0.267 0.000 2.072 78 L HA -0.382 nan 4.340 nan 0.000 0.205 78 L C 1.188 178.228 176.870 0.283 0.000 1.079 78 L CA 3.010 58.046 54.840 0.326 0.000 0.752 78 L CB -0.088 42.079 42.059 0.180 0.000 0.906 78 L HN 0.097 8.452 8.230 0.208 0.000 0.436 79 H N -0.030 119.142 119.070 0.171 0.000 2.290 79 H HA -0.403 nan 4.556 nan 0.000 0.298 79 H C 2.264 177.710 175.328 0.196 0.000 1.087 79 H CA 4.698 60.851 56.048 0.174 0.000 1.291 79 H CB 0.384 30.286 29.762 0.233 0.000 1.369 79 H HN -0.232 8.236 8.280 0.314 0.000 0.492 80 S N -0.759 115.038 115.700 0.162 0.000 2.419 80 S HA -0.342 nan 4.470 nan 0.000 0.233 80 S C 2.406 177.076 174.600 0.117 0.000 1.016 80 S CA 3.734 62.009 58.200 0.125 0.000 0.974 80 S CB -0.427 62.857 63.200 0.141 0.000 0.786 80 S HN 0.076 8.551 8.310 0.275 0.000 0.492 81 G N 1.638 110.519 108.800 0.135 0.000 2.418 81 G HA2 -0.226 nan 3.960 nan 0.000 0.217 81 G HA3 -0.226 nan 3.960 nan 0.000 0.217 81 G C 0.675 175.566 174.900 -0.015 0.000 1.158 81 G CA 1.840 46.916 45.100 -0.040 0.000 0.771 81 G HN 0.053 8.273 8.290 0.224 0.205 0.545 82 L N 0.971 122.294 121.223 0.167 0.000 2.141 82 L HA -0.321 nan 4.340 nan 0.000 0.209 82 L C 1.722 178.683 176.870 0.151 0.000 1.094 82 L CA 2.570 57.530 54.840 0.200 0.000 0.763 82 L CB -0.323 41.807 42.059 0.119 0.000 0.908 82 L HN -0.152 8.201 8.230 0.205 0.000 0.437 83 F N 0.331 120.226 119.950 -0.092 0.000 2.113 83 F HA -0.352 nan 4.527 nan 0.000 0.297 83 F C 1.674 177.430 175.800 -0.073 0.000 1.103 83 F CA 3.477 61.420 58.000 -0.095 0.000 1.248 83 F CB -0.066 38.864 39.000 -0.118 0.000 0.999 83 F HN -0.600 7.713 8.300 0.160 0.083 0.475 84 L N -0.805 120.389 121.223 -0.049 0.000 1.989 84 L HA -0.508 nan 4.340 nan 0.000 0.211 84 L C 1.497 178.194 176.870 -0.287 0.000 1.071 84 L CA 4.079 58.781 54.840 -0.230 0.000 0.749 84 L CB -0.277 41.603 42.059 -0.298 0.000 0.890 84 L HN -0.281 7.985 8.230 0.060 0.000 0.431 85 Y N -2.831 117.414 120.300 -0.092 0.000 2.224 85 Y HA -0.539 nan 4.550 nan 0.000 0.289 85 Y C 2.485 178.354 175.900 -0.052 0.000 1.146 85 Y CA 4.192 62.273 58.100 -0.032 0.000 1.182 85 Y CB -0.624 37.844 38.460 0.014 0.000 0.983 85 Y HN -0.481 7.760 8.280 -0.065 0.000 0.524 86 Q N -0.584 119.229 119.800 0.021 0.000 2.135 86 Q HA -0.461 nan 4.340 nan 0.000 0.204 86 Q C 2.730 178.649 176.000 -0.135 0.000 0.981 86 Q CA 3.471 59.239 55.803 -0.058 0.000 0.856 86 Q CB -0.247 28.413 28.738 -0.129 0.000 0.902 86 Q HN 0.161 8.444 8.270 0.022 0.000 0.425 87 G N -0.602 108.052 108.800 -0.243 0.000 2.511 87 G HA2 -0.348 nan 3.960 nan 0.000 0.216 87 G HA3 -0.348 nan 3.960 nan 0.000 0.216 87 G C 1.006 175.841 174.900 -0.109 0.000 1.218 87 G CA 1.913 46.876 45.100 -0.228 0.000 0.788 87 G HN -0.306 7.712 8.290 -0.312 0.084 0.560 88 L N 1.129 122.298 121.223 -0.089 0.000 2.079 88 L HA -0.426 nan 4.340 nan 0.000 0.210 88 L C 2.287 179.167 176.870 0.017 0.000 1.081 88 L CA 2.597 57.437 54.840 -0.000 0.000 0.752 88 L CB -0.151 41.908 42.059 0.000 0.000 0.896 88 L HN -0.147 7.997 8.230 -0.144 0.000 0.433 89 L N -3.566 117.670 121.223 0.022 0.000 2.156 89 L HA -0.406 nan 4.340 nan 0.000 0.208 89 L C 1.809 178.666 176.870 -0.021 0.000 1.095 89 L CA 2.555 57.399 54.840 0.008 0.000 0.770 89 L CB -0.547 41.536 42.059 0.039 0.000 0.914 89 L HN -0.216 8.016 8.230 0.029 0.015 0.439 90 Q N -1.086 118.700 119.800 -0.023 0.000 2.079 90 Q HA -0.328 nan 4.340 nan 0.000 0.200 90 Q C 2.462 178.459 176.000 -0.006 0.000 0.974 90 Q CA 2.843 58.633 55.803 -0.023 0.000 0.840 90 Q CB 0.227 28.940 28.738 -0.042 0.000 0.898 90 Q HN -0.254 7.897 8.270 -0.031 0.100 0.430 91 A N -1.304 121.530 122.820 0.024 0.000 2.084 91 A HA -0.197 nan 4.320 nan 0.000 0.221 91 A C 1.179 178.828 177.584 0.108 0.000 1.161 91 A CA 2.570 54.672 52.037 0.109 0.000 0.653 91 A CB -0.673 18.481 19.000 0.257 0.000 0.802 91 A HN -0.448 7.711 8.150 0.015 0.000 0.457 92 L N -4.723 116.467 121.223 -0.054 0.000 2.552 92 L HA -0.134 nan 4.340 nan 0.000 0.227 92 L C -0.229 176.602 176.870 -0.064 0.000 1.146 92 L CA -0.084 54.657 54.840 -0.165 0.000 0.858 92 L CB -0.158 41.737 42.059 -0.273 0.000 0.969 92 L HN -0.821 7.321 8.230 -0.069 0.046 0.451 93 E N -2.754 117.434 120.200 -0.020 0.000 2.294 93 E HA -0.479 nan 4.350 nan 0.000 0.228 93 E C -0.100 176.493 176.600 -0.011 0.000 1.253 93 E CA 0.780 57.178 56.400 -0.005 0.000 0.716 93 E CB -2.406 27.302 29.700 0.015 0.000 1.184 93 E HN 0.044 8.215 8.360 -0.013 0.181 0.374 94 G N -5.676 103.111 108.800 -0.021 0.000 2.205 94 G HA2 -0.436 nan 3.960 nan 0.000 0.261 94 G HA3 -0.436 nan 3.960 nan 0.000 0.261 94 G C 0.509 175.400 174.900 -0.014 0.000 0.980 94 G CA 0.321 45.413 45.100 -0.013 0.000 0.632 94 G HN 0.250 8.494 8.290 -0.030 0.028 0.533 95 I N -2.189 118.361 120.570 -0.034 0.000 4.687 95 I HA -0.615 nan 4.170 nan 0.000 0.047 95 I C -1.094 175.021 176.117 -0.003 0.000 0.625 95 I CA 3.231 64.507 61.300 -0.040 0.000 0.733 95 I CB -0.579 37.399 38.000 -0.036 0.000 0.682 95 I HN 0.569 8.564 8.210 -0.042 0.189 0.158 96 S N -1.556 114.167 115.700 0.038 0.000 2.651 96 S HA 0.403 nan 4.470 nan 0.000 0.279 96 S C -2.331 172.298 174.600 0.049 0.000 1.148 96 S CA -2.205 56.033 58.200 0.063 0.000 0.837 96 S CB 2.004 65.294 63.200 0.150 0.000 1.138 96 S HN -0.386 7.901 8.310 0.037 0.046 0.478 97 P HA -0.212 nan 4.420 nan 0.000 0.218 97 P C 0.930 178.244 177.300 0.025 0.000 1.148 97 P CA 2.389 65.506 63.100 0.028 0.000 0.822 97 P CB 0.209 31.924 31.700 0.026 0.000 0.784 98 E N -1.338 118.882 120.200 0.034 0.000 2.028 98 E HA -0.209 nan 4.350 nan 0.000 0.191 98 E C 1.520 178.130 176.600 0.017 0.000 0.988 98 E CA 2.485 58.897 56.400 0.020 0.000 0.799 98 E CB -0.038 29.674 29.700 0.019 0.000 0.755 98 E HN -0.474 7.875 8.360 0.050 0.041 0.447 99 L N -2.487 118.757 121.223 0.036 0.000 2.622 99 L HA -0.049 nan 4.340 nan 0.000 0.233 99 L C 1.360 178.238 176.870 0.014 0.000 1.156 99 L CA 0.437 55.294 54.840 0.028 0.000 0.866 99 L CB -0.385 41.708 42.059 0.057 0.000 0.980 99 L HN -0.529 7.659 8.230 0.060 0.078 0.448 100 G N 0.069 108.876 108.800 0.013 0.000 2.545 100 G HA2 -0.274 nan 3.960 nan 0.000 0.217 100 G HA3 -0.274 nan 3.960 nan 0.000 0.217 100 G C -1.644 173.259 174.900 0.004 0.000 1.218 100 G CA 3.132 48.236 45.100 0.008 0.000 0.787 100 G HN -0.554 7.547 8.290 0.018 0.200 0.571 101 P HA -0.216 nan 4.420 nan 0.000 0.214 101 P C 1.843 179.144 177.300 0.000 0.000 1.163 101 P CA 3.265 66.367 63.100 0.002 0.000 0.889 101 P CB -0.406 31.294 31.700 -0.000 0.000 0.790 102 T N -0.186 114.366 114.554 -0.002 0.000 2.699 102 T HA -0.298 nan 4.350 nan 0.000 0.268 102 T C 2.537 177.235 174.700 -0.002 0.000 1.036 102 T CA 4.899 66.996 62.100 -0.005 0.000 1.147 102 T CB -0.394 68.469 68.868 -0.008 0.000 0.862 102 T HN 0.108 8.347 8.240 -0.002 0.000 0.446 103 L N -0.350 120.872 121.223 -0.001 0.000 2.240 103 L HA -0.306 nan 4.340 nan 0.000 0.211 103 L C 1.419 178.292 176.870 0.005 0.000 1.106 103 L CA 3.333 58.172 54.840 -0.001 0.000 0.793 103 L CB -0.271 41.783 42.059 -0.009 0.000 0.927 103 L HN -0.454 7.692 8.230 -0.001 0.083 0.446 104 D N 0.307 120.711 120.400 0.006 0.000 2.117 104 D HA -0.293 nan 4.640 nan 0.000 0.197 104 D C 2.526 178.835 176.300 0.016 0.000 0.987 104 D CA 4.009 58.015 54.000 0.010 0.000 0.829 104 D CB -0.551 40.254 40.800 0.009 0.000 0.961 104 D HN 0.135 8.430 8.370 0.004 0.077 0.460 105 T N 2.742 117.303 114.554 0.012 0.000 2.720 105 T HA -0.251 nan 4.350 nan 0.000 0.268 105 T C 2.023 176.736 174.700 0.021 0.000 1.037 105 T CA 4.650 66.758 62.100 0.014 0.000 1.144 105 T CB -0.311 68.560 68.868 0.005 0.000 0.864 105 T HN -0.114 8.131 8.240 0.008 0.000 0.444 106 L N 0.789 122.023 121.223 0.018 0.000 2.093 106 L HA -0.307 nan 4.340 nan 0.000 0.208 106 L C 1.164 178.061 176.870 0.045 0.000 1.085 106 L CA 2.963 57.818 54.840 0.025 0.000 0.755 106 L CB -0.494 41.575 42.059 0.017 0.000 0.904 106 L HN -0.603 7.546 8.230 0.012 0.088 0.435 107 Q N -0.901 118.922 119.800 0.039 0.000 2.030 107 Q HA -0.405 nan 4.340 nan 0.000 0.204 107 Q C 2.802 178.839 176.000 0.061 0.000 0.986 107 Q CA 3.644 59.475 55.803 0.046 0.000 0.843 107 Q CB -0.068 28.687 28.738 0.028 0.000 0.904 107 Q HN -0.126 8.083 8.270 0.028 0.078 0.420 108 L N -0.595 120.659 121.223 0.053 0.000 2.042 108 L HA -0.491 nan 4.340 nan 0.000 0.210 108 L C 2.152 179.070 176.870 0.081 0.000 1.076 108 L CA 3.103 57.980 54.840 0.061 0.000 0.749 108 L CB -0.621 41.466 42.059 0.046 0.000 0.893 108 L HN 0.125 8.380 8.230 0.041 0.000 0.432 109 D N -0.773 119.671 120.400 0.074 0.000 2.117 109 D HA -0.191 nan 4.640 nan 0.000 0.198 109 D C 2.749 179.136 176.300 0.145 0.000 0.982 109 D CA 3.485 57.537 54.000 0.086 0.000 0.828 109 D CB -0.310 40.518 40.800 0.046 0.000 0.967 109 D HN -0.014 8.390 8.370 0.057 0.000 0.464 110 V N 0.089 120.093 119.914 0.149 0.000 2.407 110 V HA -0.377 nan 4.120 nan 0.000 0.248 110 V C 1.808 178.033 176.094 0.218 0.000 1.055 110 V CA 4.048 66.477 62.300 0.215 0.000 1.049 110 V CB -0.910 31.019 31.823 0.177 0.000 0.662 110 V HN -0.002 8.255 8.190 0.112 0.000 0.455 111 A N -0.590 122.326 122.820 0.160 0.000 1.865 111 A HA -0.460 nan 4.320 nan 0.000 0.217 111 A C 1.601 179.296 177.584 0.183 0.000 1.191 111 A CA 3.565 55.693 52.037 0.152 0.000 0.623 111 A CB -1.044 18.025 19.000 0.114 0.000 0.826 111 A HN 0.328 8.556 8.150 0.131 0.000 0.444 112 D N -0.603 119.908 120.400 0.184 0.000 2.154 112 D HA -0.366 nan 4.640 nan 0.000 0.190 112 D C 2.160 178.639 176.300 0.299 0.000 1.003 112 D CA 3.526 57.650 54.000 0.207 0.000 0.849 112 D CB -0.388 40.519 40.800 0.178 0.000 0.942 112 D HN -0.104 8.359 8.370 0.155 0.000 0.446 113 F N -0.076 119.955 119.950 0.134 0.000 2.206 113 F HA -0.240 nan 4.527 nan 0.000 0.298 113 F C 1.030 176.962 175.800 0.220 0.000 1.090 113 F CA 1.600 59.692 58.000 0.154 0.000 1.323 113 F CB -0.348 38.725 39.000 0.123 0.000 1.028 113 F HN -0.728 7.801 8.300 0.410 0.017 0.492 114 A N -0.194 122.694 122.820 0.114 0.000 1.865 114 A HA -0.433 nan 4.320 nan 0.000 0.217 114 A C 2.003 179.782 177.584 0.326 0.000 1.191 114 A CA 3.518 55.626 52.037 0.118 0.000 0.623 114 A CB -0.949 18.121 19.000 0.117 0.000 0.826 114 A HN -0.015 8.260 8.150 0.208 0.000 0.444 115 T N 1.426 116.151 114.554 0.285 0.000 2.652 115 T HA -0.432 nan 4.350 nan 0.000 0.267 115 T C 2.174 177.049 174.700 0.291 0.000 1.039 115 T CA 5.260 67.533 62.100 0.288 0.000 1.153 115 T CB -0.626 68.369 68.868 0.211 0.000 0.863 115 T HN -0.024 8.360 8.240 0.241 0.000 0.428 116 T N 5.311 120.037 114.554 0.288 0.000 2.624 116 T HA -0.380 nan 4.350 nan 0.000 0.268 116 T C 1.890 176.786 174.700 0.327 0.000 1.041 116 T CA 5.075 67.371 62.100 0.327 0.000 1.159 116 T CB -0.598 68.524 68.868 0.424 0.000 0.863 116 T HN -0.134 8.281 8.240 0.291 0.000 0.434 117 I N 0.597 121.337 120.570 0.283 0.000 2.163 117 I HA -0.384 nan 4.170 nan 0.000 0.243 117 I C 1.478 177.629 176.117 0.057 0.000 1.085 117 I CA 2.907 64.341 61.300 0.223 0.000 1.347 117 I CB -1.261 36.816 38.000 0.128 0.000 1.044 117 I HN -0.399 7.941 8.210 0.216 0.000 0.408 118 W N 0.094 121.391 121.300 -0.005 0.000 2.354 118 W HA -0.550 nan 4.660 nan 0.000 0.315 118 W C 1.863 178.314 176.519 -0.113 0.000 1.206 118 W CA 4.068 61.304 57.345 -0.182 0.000 1.290 118 W CB 0.012 29.345 29.460 -0.210 0.000 1.152 118 W HN -0.235 8.093 8.180 0.374 0.076 0.489 119 Q N -2.873 116.938 119.800 0.019 0.000 2.197 119 Q HA -0.555 nan 4.340 nan 0.000 0.207 119 Q C 2.433 178.309 176.000 -0.207 0.000 0.984 119 Q CA 3.428 59.206 55.803 -0.042 0.000 0.869 119 Q CB -0.485 28.291 28.738 0.064 0.000 0.906 119 Q HN 0.197 8.580 8.270 0.188 0.000 0.426 120 Q N -0.782 118.841 119.800 -0.296 0.000 2.119 120 Q HA -0.229 nan 4.340 nan 0.000 0.201 120 Q C 2.068 177.799 176.000 -0.447 0.000 0.972 120 Q CA 2.372 57.861 55.803 -0.523 0.000 0.847 120 Q CB -0.634 27.514 28.738 -0.984 0.000 0.903 120 Q HN -0.192 7.871 8.270 -0.186 0.096 0.433 121 M N -0.584 118.716 119.600 -0.502 0.000 2.117 121 M HA -0.448 nan 4.480 nan 0.000 0.262 121 M C 2.044 178.056 176.300 -0.480 0.000 1.065 121 M CA 3.868 58.835 55.300 -0.554 0.000 1.114 121 M CB -0.132 31.932 32.600 -0.893 0.000 1.361 121 M HN -0.401 7.478 8.290 -0.517 0.101 0.408 122 E N -0.619 119.287 120.200 -0.490 0.000 2.007 122 E HA -0.386 nan 4.350 nan 0.000 0.194 122 E C 2.730 179.213 176.600 -0.194 0.000 0.999 122 E CA 3.336 59.565 56.400 -0.284 0.000 0.811 122 E CB -0.281 29.316 29.700 -0.172 0.000 0.762 122 E HN 0.059 8.054 8.360 -0.598 0.006 0.450 123 E N -0.892 119.200 120.200 -0.181 0.000 2.463 123 E HA -0.248 nan 4.350 nan 0.000 0.201 123 E C 1.314 177.828 176.600 -0.143 0.000 1.045 123 E CA 2.276 58.593 56.400 -0.138 0.000 0.872 123 E CB -0.266 29.357 29.700 -0.128 0.000 0.797 123 E HN -0.352 7.887 8.360 -0.202 0.000 0.538 124 L N -1.735 119.379 121.223 -0.180 0.000 2.728 124 L HA 0.277 nan 4.340 nan 0.000 0.238 124 L C 0.138 176.926 176.870 -0.136 0.000 1.143 124 L CA -1.096 53.653 54.840 -0.153 0.000 0.937 124 L CB 0.351 42.302 42.059 -0.180 0.000 1.225 124 L HN -0.547 7.392 8.230 -0.228 0.154 0.507 125 G N -1.673 107.042 108.800 -0.142 0.000 2.155 125 G HA2 -0.457 nan 3.960 nan 0.000 0.257 125 G HA3 -0.457 nan 3.960 nan 0.000 0.257 125 G C -0.164 174.656 174.900 -0.133 0.000 0.983 125 G CA 0.521 45.551 45.100 -0.116 0.000 0.676 125 G HN 0.018 8.021 8.290 -0.161 0.191 0.528 138 P HA -0.004 nan 4.420 nan 0.000 0.269 138 P C -2.076 174.970 177.300 -0.423 0.000 1.211 138 P CA -0.037 62.839 63.100 -0.374 0.000 0.781 138 P CB 0.493 31.877 31.700 -0.527 0.000 0.877 139 A N 0.343 122.895 122.820 -0.447 0.000 2.287 139 A HA 0.256 nan 4.320 nan 0.000 0.317 139 A C -0.815 176.484 177.584 -0.476 0.000 1.220 139 A CA -0.771 51.072 52.037 -0.324 0.000 0.835 139 A CB 2.305 21.205 19.000 -0.165 0.000 1.180 139 A HN 0.163 8.053 8.150 -0.433 0.000 0.500 140 F N 4.060 123.990 119.950 -0.033 0.000 2.425 140 F HA 0.031 nan 4.527 nan 0.000 0.354 140 F C -0.555 175.235 175.800 -0.016 0.000 1.162 140 F CA -1.122 56.863 58.000 -0.025 0.000 1.250 140 F CB -0.680 38.299 39.000 -0.035 0.000 1.579 140 F HN 0.629 8.910 8.300 -0.032 0.000 0.589 141 A N 3.031 125.862 122.820 0.018 0.000 2.209 141 A HA -0.044 nan 4.320 nan 0.000 0.212 141 A C -0.663 176.952 177.584 0.052 0.000 1.158 141 A CA 1.169 53.220 52.037 0.022 0.000 0.742 141 A CB 0.005 19.001 19.000 -0.007 0.000 0.790 141 A HN 0.205 8.455 8.150 -0.042 -0.125 0.472 142 S N -3.734 112.019 115.700 0.088 0.000 2.667 142 S HA 0.249 nan 4.470 nan 0.000 0.292 142 S C -0.163 174.491 174.600 0.088 0.000 1.126 142 S CA -1.947 56.308 58.200 0.091 0.000 0.881 142 S CB 1.456 64.729 63.200 0.122 0.000 1.132 142 S HN -0.627 7.773 8.310 0.118 -0.020 0.492 143 A N 2.273 125.135 122.820 0.070 0.000 1.898 143 A HA 0.033 nan 4.320 nan 0.000 0.214 143 A C 1.261 178.858 177.584 0.022 0.000 1.183 143 A CA 2.490 54.541 52.037 0.025 0.000 0.622 143 A CB -0.286 18.720 19.000 0.011 0.000 0.824 143 A HN 0.712 8.907 8.150 0.074 0.000 0.444 144 F N -0.540 119.379 119.950 -0.052 0.000 2.216 144 F HA -0.403 nan 4.527 nan 0.000 0.300 144 F C 1.347 177.136 175.800 -0.018 0.000 1.085 144 F CA 2.982 60.944 58.000 -0.063 0.000 1.326 144 F CB 0.264 39.245 39.000 -0.031 0.000 1.027 144 F HN -0.467 7.974 8.300 0.234 0.000 0.497 145 Q N -1.539 118.295 119.800 0.057 0.000 2.167 145 Q HA -0.381 nan 4.340 nan 0.000 0.202 145 Q C 2.634 178.656 176.000 0.037 0.000 0.970 145 Q CA 3.286 59.125 55.803 0.061 0.000 0.855 145 Q CB -0.212 28.653 28.738 0.212 0.000 0.911 145 Q HN -0.366 7.941 8.270 0.207 0.087 0.438 146 R N -0.515 119.966 120.500 -0.031 0.000 2.062 146 R HA -0.320 nan 4.340 nan 0.000 0.229 146 R C 2.327 178.480 176.300 -0.245 0.000 1.128 146 R CA 3.489 59.505 56.100 -0.140 0.000 0.960 146 R CB -0.279 29.963 30.300 -0.097 0.000 0.855 146 R HN -0.243 7.919 8.270 -0.008 0.103 0.432 147 R N -1.706 118.625 120.500 -0.281 0.000 2.073 147 R HA -0.139 nan 4.340 nan 0.000 0.234 147 R C 2.232 178.354 176.300 -0.297 0.000 1.134 147 R CA 2.710 58.625 56.100 -0.308 0.000 0.952 147 R CB -1.137 28.867 30.300 -0.493 0.000 0.850 147 R HN -0.376 7.730 8.270 -0.273 0.000 0.433 148 A N -2.845 119.699 122.820 -0.461 0.000 2.066 148 A HA -0.093 nan 4.320 nan 0.000 0.218 148 A C 2.296 179.775 177.584 -0.175 0.000 1.157 148 A CA 2.494 54.294 52.037 -0.395 0.000 0.670 148 A CB -0.513 18.008 19.000 -0.799 0.000 0.804 148 A HN 0.422 8.188 8.150 -0.640 0.000 0.453 149 G N -2.225 106.474 108.800 -0.167 0.000 2.511 149 G HA2 -0.184 nan 3.960 nan 0.000 0.217 149 G HA3 -0.184 nan 3.960 nan 0.000 0.217 149 G C 0.946 175.705 174.900 -0.235 0.000 1.133 149 G CA 0.962 45.976 45.100 -0.144 0.000 0.792 149 G HN -0.075 7.875 8.290 -0.220 0.209 0.539 150 G N 2.029 110.688 108.800 -0.234 0.000 2.453 150 G HA2 -0.296 nan 3.960 nan 0.000 0.215 150 G HA3 -0.296 nan 3.960 nan 0.000 0.215 150 G C 0.745 175.611 174.900 -0.056 0.000 1.201 150 G CA 1.922 46.933 45.100 -0.147 0.000 0.784 150 G HN 0.016 8.028 8.290 -0.255 0.125 0.545 151 V N 3.056 122.940 119.914 -0.049 0.000 2.317 151 V HA -0.413 nan 4.120 nan 0.000 0.251 151 V C 2.297 178.404 176.094 0.022 0.000 1.065 151 V CA 3.598 65.887 62.300 -0.018 0.000 1.049 151 V CB -0.541 31.267 31.823 -0.025 0.000 0.651 151 V HN -0.314 7.827 8.190 -0.081 0.000 0.450 152 L N -1.991 119.275 121.223 0.071 0.000 2.179 152 L HA -0.231 nan 4.340 nan 0.000 0.208 152 L C 1.724 178.729 176.870 0.224 0.000 1.096 152 L CA 3.377 58.323 54.840 0.178 0.000 0.779 152 L CB 0.000 42.218 42.059 0.264 0.000 0.922 152 L HN -0.513 7.734 8.230 0.042 0.009 0.443 153 V N -0.340 119.710 119.914 0.228 0.000 2.346 153 V HA -0.432 nan 4.120 nan 0.000 0.244 153 V C 1.724 177.923 176.094 0.175 0.000 1.037 153 V CA 4.452 66.950 62.300 0.329 0.000 1.029 153 V CB -1.066 30.929 31.823 0.288 0.000 0.663 153 V HN -0.232 8.044 8.190 0.144 0.000 0.454 154 A N -1.257 121.606 122.820 0.072 0.000 1.883 154 A HA -0.442 nan 4.320 nan 0.000 0.217 154 A C 1.753 179.314 177.584 -0.039 0.000 1.186 154 A CA 3.686 55.726 52.037 0.005 0.000 0.624 154 A CB -0.884 18.108 19.000 -0.012 0.000 0.822 154 A HN 0.145 8.332 8.150 0.062 0.000 0.444 155 S N -1.914 113.756 115.700 -0.049 0.000 2.359 155 S HA -0.393 nan 4.470 nan 0.000 0.224 155 S C 2.255 176.719 174.600 -0.227 0.000 1.035 155 S CA 3.517 61.638 58.200 -0.132 0.000 1.018 155 S CB 0.082 63.200 63.200 -0.137 0.000 0.876 155 S HN -0.384 7.916 8.310 -0.017 0.000 0.448 156 H N 1.835 120.746 119.070 -0.266 0.000 2.457 156 H HA -0.168 nan 4.556 nan 0.000 0.294 156 H C 2.320 177.542 175.328 -0.177 0.000 1.064 156 H CA 3.719 59.570 56.048 -0.329 0.000 1.330 156 H CB 0.000 29.266 29.762 -0.826 0.000 1.395 156 H HN -0.615 7.560 8.280 -0.043 0.079 0.541 157 L N 0.471 121.605 121.223 -0.149 0.000 2.005 157 L HA -0.358 nan 4.340 nan 0.000 0.207 157 L C 1.336 178.107 176.870 -0.165 0.000 1.072 157 L CA 3.127 57.697 54.840 -0.450 0.000 0.744 157 L CB -0.549 41.267 42.059 -0.404 0.000 0.895 157 L HN 0.331 8.488 8.230 -0.066 0.034 0.433 158 Q N -0.935 118.791 119.800 -0.123 0.000 2.082 158 Q HA -0.485 nan 4.340 nan 0.000 0.211 158 Q C 2.354 178.311 176.000 -0.072 0.000 1.002 158 Q CA 3.381 59.128 55.803 -0.094 0.000 0.868 158 Q CB -0.471 28.206 28.738 -0.103 0.000 0.931 158 Q HN 0.108 8.303 8.270 -0.125 0.000 0.414 159 S N -0.613 115.042 115.700 -0.074 0.000 2.383 159 S HA -0.279 nan 4.470 nan 0.000 0.227 159 S C 2.178 176.804 174.600 0.043 0.000 1.026 159 S CA 3.239 61.417 58.200 -0.036 0.000 0.981 159 S CB -0.367 62.784 63.200 -0.082 0.000 0.818 159 S HN -0.604 7.566 8.310 -0.117 0.071 0.472 160 F N 4.417 124.343 119.950 -0.039 0.000 2.134 160 F HA -0.291 nan 4.527 nan 0.000 0.299 160 F C 1.048 176.874 175.800 0.043 0.000 1.097 160 F CA 3.205 61.226 58.000 0.034 0.000 1.264 160 F CB 0.149 39.165 39.000 0.027 0.000 1.001 160 F HN 0.057 8.362 8.300 0.153 0.087 0.479 161 L N -2.231 118.914 121.223 -0.129 0.000 2.156 161 L HA -0.420 nan 4.340 nan 0.000 0.208 161 L C 2.275 179.102 176.870 -0.072 0.000 1.095 161 L CA 3.105 57.862 54.840 -0.138 0.000 0.770 161 L CB -0.532 41.503 42.059 -0.041 0.000 0.914 161 L HN 0.449 8.684 8.230 0.009 0.000 0.439 162 E N -0.648 119.534 120.200 -0.030 0.000 2.077 162 E HA -0.309 nan 4.350 nan 0.000 0.193 162 E C 2.723 179.382 176.600 0.097 0.000 0.989 162 E CA 3.126 59.568 56.400 0.070 0.000 0.800 162 E CB -0.464 29.262 29.700 0.043 0.000 0.746 162 E HN -0.380 7.956 8.360 -0.041 0.000 0.452 163 V N -1.005 118.901 119.914 -0.015 0.000 2.427 163 V HA -0.356 nan 4.120 nan 0.000 0.248 163 V C 2.078 178.115 176.094 -0.095 0.000 1.051 163 V CA 4.296 66.568 62.300 -0.046 0.000 1.048 163 V CB -1.009 30.785 31.823 -0.049 0.000 0.666 163 V HN -0.530 7.634 8.190 -0.042 0.000 0.456 164 S N 1.355 116.943 115.700 -0.187 0.000 2.399 164 S HA -0.370 nan 4.470 nan 0.000 0.231 164 S C 1.422 176.025 174.600 0.004 0.000 1.022 164 S CA 3.252 61.376 58.200 -0.126 0.000 0.983 164 S CB -0.673 62.431 63.200 -0.160 0.000 0.803 164 S HN -0.163 7.958 8.310 -0.316 0.000 0.480 165 Y N 4.512 124.770 120.300 -0.070 0.000 2.114 165 Y HA -0.457 nan 4.550 nan 0.000 0.284 165 Y C 1.039 176.932 175.900 -0.012 0.000 1.143 165 Y CA 3.160 61.232 58.100 -0.047 0.000 1.135 165 Y CB -0.178 38.242 38.460 -0.067 0.000 0.980 165 Y HN -0.167 8.089 8.280 0.118 0.095 0.499 166 R N -2.742 117.563 120.500 -0.325 0.000 2.115 166 R HA -0.222 nan 4.340 nan 0.000 0.230 166 R C 2.271 178.515 176.300 -0.093 0.000 1.111 166 R CA 2.483 58.410 56.100 -0.289 0.000 0.976 166 R CB -0.947 29.276 30.300 -0.129 0.000 0.870 166 R HN 0.069 8.214 8.270 -0.095 0.068 0.445 167 V N -3.772 116.102 119.914 -0.066 0.000 2.591 167 V HA -0.190 nan 4.120 nan 0.000 0.249 167 V C 1.908 178.011 176.094 0.015 0.000 1.053 167 V CA 2.903 65.192 62.300 -0.018 0.000 1.068 167 V CB -0.924 30.890 31.823 -0.013 0.000 0.689 167 V HN 0.173 8.226 8.190 -0.074 0.093 0.462 168 L N -0.176 121.044 121.223 -0.005 0.000 2.109 168 L HA -0.336 nan 4.340 nan 0.000 0.207 168 L C 1.922 178.777 176.870 -0.026 0.000 1.086 168 L CA 2.820 57.669 54.840 0.013 0.000 0.760 168 L CB -0.849 41.221 42.059 0.019 0.000 0.910 168 L HN 0.067 8.281 8.230 -0.026 0.000 0.437 169 R N -0.237 120.200 120.500 -0.106 0.000 2.097 169 R HA -0.430 nan 4.340 nan 0.000 0.236 169 R C 2.706 178.946 176.300 -0.100 0.000 1.135 169 R CA 2.825 58.832 56.100 -0.156 0.000 0.934 169 R CB -0.673 29.439 30.300 -0.313 0.000 0.846 169 R HN -0.102 8.069 8.270 -0.165 0.000 0.431 170 H N -1.409 117.600 119.070 -0.102 0.000 2.559 170 H HA -0.120 nan 4.556 nan 0.000 0.273 170 H C 1.151 176.460 175.328 -0.031 0.000 1.000 170 H CA 2.085 58.097 56.048 -0.060 0.000 1.195 170 H CB 0.314 30.043 29.762 -0.056 0.000 1.368 170 H HN -0.159 8.225 8.280 0.174 0.000 0.592 171 L N -1.487 119.785 121.223 0.082 0.000 2.270 171 L HA -0.041 nan 4.340 nan 0.000 0.210 171 L C -0.381 176.521 176.870 0.052 0.000 1.104 171 L CA 0.472 55.352 54.840 0.067 0.000 0.804 171 L CB 1.093 43.197 42.059 0.076 0.000 0.937 171 L HN -0.663 7.418 8.230 0.064 0.188 0.450 172 A N 0.000 122.840 122.820 0.033 0.000 2.254 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A CA 0.000 52.052 52.037 0.025 0.000 0.836 172 A CB 0.000 19.032 19.000 0.054 0.000 0.831 172 A HN 0.000 8.161 8.150 0.018 0.000 0.486