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 3nqo_1_B DATA FIRST_RESID 3 DATA SEQUENCE YSNELKELFL XNQTYATLFT LTNKIQIEGD KYFGILTSRQ YXTILSILHL DATA SEQUENCE PEEETTLNNI ARKXGTSKQN INRLVANLEK NGYVDVIPSP HDKRAINVKV DATA SEQUENCE TDLGKKVXVT CSRTGINFXA DVFHEFTKDE LETLWSLLKK XYRFNGEEQD DATA SEQUENCE GFXXXXXXXX XEEIDKIKSE ALEEFAKRRN RVNKND 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.901 175.900 0.001 0.000 1.272 3 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 3 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 4 S N -1.307 114.446 115.700 0.087 0.000 2.383 4 S HA -0.213 4.257 4.470 0.000 0.000 0.227 4 S C 1.677 176.308 174.600 0.052 0.000 1.026 4 S CA 1.471 59.706 58.200 0.059 0.000 0.981 4 S CB -0.630 62.584 63.200 0.022 0.000 0.818 4 S HN 0.399 nan 8.310 nan 0.000 0.472 5 N N 1.964 120.689 118.700 0.041 0.000 2.069 5 N HA -0.097 4.643 4.740 0.000 0.000 0.191 5 N C 1.796 177.345 175.510 0.065 0.000 1.031 5 N CA 1.552 54.627 53.050 0.042 0.000 0.852 5 N CB -0.787 37.715 38.487 0.025 0.000 1.018 5 N HN 0.649 nan 8.380 nan 0.000 0.423 6 E N 0.603 120.857 120.200 0.090 0.000 2.051 6 E HA -0.012 4.338 4.350 0.000 0.000 0.192 6 E C 2.197 178.851 176.600 0.091 0.000 0.991 6 E CA 0.720 57.180 56.400 0.101 0.000 0.799 6 E CB -0.428 29.365 29.700 0.155 0.000 0.748 6 E HN 0.408 nan 8.360 nan 0.000 0.449 7 L N 0.400 121.680 121.223 0.096 0.000 2.042 7 L HA -0.267 4.073 4.340 0.000 0.000 0.210 7 L C 2.352 179.284 176.870 0.104 0.000 1.076 7 L CA 1.532 56.422 54.840 0.083 0.000 0.749 7 L CB -0.293 41.803 42.059 0.061 0.000 0.893 7 L HN 0.014 nan 8.230 nan 0.000 0.432 8 K N -0.665 119.787 120.400 0.087 0.000 2.097 8 K HA -0.132 4.188 4.320 0.000 0.000 0.205 8 K C 1.874 178.570 176.600 0.160 0.000 1.050 8 K CA 1.148 57.504 56.287 0.114 0.000 0.938 8 K CB -0.440 32.096 32.500 0.061 0.000 0.718 8 K HN 0.520 nan 8.250 nan 0.000 0.442 9 E N 0.233 120.499 120.200 0.109 0.000 2.047 9 E HA -0.136 4.214 4.350 0.000 0.000 0.191 9 E C 2.089 178.740 176.600 0.085 0.000 0.987 9 E CA 1.271 57.724 56.400 0.088 0.000 0.799 9 E CB -0.226 29.510 29.700 0.061 0.000 0.752 9 E HN 0.122 nan 8.360 nan 0.000 0.449 10 L N 0.764 122.039 121.223 0.087 0.000 2.017 10 L HA -0.161 4.179 4.340 0.000 0.000 0.208 10 L C 2.134 179.054 176.870 0.082 0.000 1.073 10 L CA 1.566 56.442 54.840 0.060 0.000 0.745 10 L CB -0.678 41.412 42.059 0.051 0.000 0.894 10 L HN 0.093 nan 8.230 nan 0.000 0.432 11 F N -0.205 119.747 119.950 0.003 0.000 2.091 11 F HA -0.162 4.365 4.527 0.000 0.000 0.299 11 F C 1.385 177.195 175.800 0.016 0.000 1.103 11 F CA 0.962 58.967 58.000 0.008 0.000 1.228 11 F CB -0.432 38.574 39.000 0.011 0.000 0.984 11 F HN 0.139 nan 8.300 nan 0.000 0.477 15 Q N 0.895 120.536 119.800 -0.266 0.000 2.123 15 Q HA 0.151 4.491 4.340 0.000 0.000 0.199 15 Q C 1.380 177.317 176.000 -0.105 0.000 0.966 15 Q CA 1.542 57.189 55.803 -0.261 0.000 0.845 15 Q CB -0.732 27.703 28.738 -0.504 0.000 0.907 15 Q HN 0.393 nan 8.270 nan 0.000 0.439 16 T N 0.695 115.207 114.554 -0.072 0.000 2.777 16 T HA -0.155 4.195 4.350 0.000 0.000 0.266 16 T C 1.621 176.347 174.700 0.044 0.000 1.040 16 T CA 1.266 63.363 62.100 -0.005 0.000 1.141 16 T CB -0.426 68.447 68.868 0.008 0.000 0.868 16 T HN 0.321 nan 8.240 nan 0.000 0.444 17 Y N 2.147 122.413 120.300 -0.057 0.000 2.114 17 Y HA -0.045 4.505 4.550 0.000 0.000 0.284 17 Y C 2.582 178.486 175.900 0.006 0.000 1.143 17 Y CA 1.139 59.218 58.100 -0.034 0.000 1.135 17 Y CB -0.770 37.645 38.460 -0.076 0.000 0.980 17 Y HN 0.168 nan 8.280 nan 0.000 0.499 18 A N -0.630 122.232 122.820 0.070 0.000 1.908 18 A HA -0.228 4.092 4.320 0.000 0.000 0.218 18 A C 2.204 179.794 177.584 0.010 0.000 1.181 18 A CA 2.467 54.508 52.037 0.008 0.000 0.627 18 A CB -1.377 17.640 19.000 0.029 0.000 0.818 18 A HN 0.550 nan 8.150 nan 0.000 0.445 19 T N -0.140 114.412 114.554 -0.003 0.000 2.777 19 T HA -0.091 4.259 4.350 0.000 0.000 0.266 19 T C 1.819 176.517 174.700 -0.004 0.000 1.040 19 T CA 1.304 63.407 62.100 0.004 0.000 1.141 19 T CB -0.357 68.512 68.868 0.001 0.000 0.868 19 T HN 0.307 nan 8.240 nan 0.000 0.444 20 L N 0.754 121.961 121.223 -0.028 0.000 2.013 20 L HA -0.043 4.297 4.340 0.000 0.000 0.212 20 L C 2.017 178.855 176.870 -0.053 0.000 1.073 20 L CA 1.744 56.560 54.840 -0.040 0.000 0.753 20 L CB -0.778 41.245 42.059 -0.060 0.000 0.890 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 F N -0.125 119.665 119.950 -0.266 0.000 2.113 21 F HA -0.216 4.311 4.527 0.000 0.000 0.297 21 F C 2.617 178.342 175.800 -0.124 0.000 1.103 21 F CA 2.154 60.006 58.000 -0.246 0.000 1.248 21 F CB -0.635 38.139 39.000 -0.376 0.000 0.999 21 F HN 0.293 nan 8.300 nan 0.000 0.475 22 T N -0.949 113.640 114.554 0.058 0.000 2.904 22 T HA -0.176 4.174 4.350 0.000 0.000 0.267 22 T C 1.923 176.579 174.700 -0.072 0.000 1.059 22 T CA 1.184 63.278 62.100 -0.010 0.000 1.137 22 T CB -0.895 68.020 68.868 0.078 0.000 0.879 22 T HN 0.312 nan 8.240 nan 0.000 0.467 23 L N 2.823 124.013 121.223 -0.054 0.000 2.017 23 L HA -0.051 4.289 4.340 0.000 0.000 0.208 23 L C 2.770 179.587 176.870 -0.088 0.000 1.073 23 L CA 2.690 57.497 54.840 -0.056 0.000 0.745 23 L CB -1.375 40.664 42.059 -0.033 0.000 0.894 23 L HN 0.576 nan 8.230 nan 0.000 0.432 24 T N -3.142 111.339 114.554 -0.122 0.000 2.867 24 T HA -0.135 4.215 4.350 0.000 0.000 0.268 24 T C 1.837 176.443 174.700 -0.157 0.000 1.057 24 T CA 1.245 63.268 62.100 -0.129 0.000 1.136 24 T CB -0.726 68.061 68.868 -0.135 0.000 0.874 24 T HN 0.345 nan 8.240 nan 0.000 0.466 25 N N 1.822 120.378 118.700 -0.240 0.000 2.069 25 N HA -0.084 4.656 4.740 0.000 0.000 0.191 25 N C 1.762 177.211 175.510 -0.103 0.000 1.031 25 N CA 1.665 54.592 53.050 -0.206 0.000 0.852 25 N CB -0.395 37.937 38.487 -0.258 0.000 1.018 25 N HN 0.635 nan 8.380 nan 0.000 0.423 26 K N 0.555 120.908 120.400 -0.078 0.000 2.025 26 K HA -0.011 4.309 4.320 0.000 0.000 0.207 26 K C 1.789 178.379 176.600 -0.017 0.000 1.049 26 K CA 0.831 57.095 56.287 -0.038 0.000 0.933 26 K CB -0.006 32.478 32.500 -0.027 0.000 0.714 26 K HN -0.021 nan 8.250 nan 0.000 0.438 27 I N 1.853 122.410 120.570 -0.021 0.000 2.286 27 I HA -0.249 3.921 4.170 0.000 0.000 0.248 27 I C 2.600 178.751 176.117 0.057 0.000 1.115 27 I CA 1.377 62.698 61.300 0.035 0.000 1.392 27 I CB -1.242 36.744 38.000 -0.024 0.000 1.065 27 I HN 0.506 nan 8.210 nan 0.000 0.418 28 Q N 0.799 120.600 119.800 0.002 0.000 2.030 28 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 28 Q C 2.327 178.313 176.000 -0.023 0.000 0.986 28 Q CA 1.614 57.417 55.803 -0.001 0.000 0.843 28 Q CB 0.122 28.847 28.738 -0.022 0.000 0.904 28 Q HN 0.308 nan 8.270 nan 0.000 0.420 29 I N 1.408 121.960 120.570 -0.030 0.000 2.179 29 I HA -0.239 3.931 4.170 0.000 0.000 0.242 29 I C 2.319 178.404 176.117 -0.052 0.000 1.088 29 I CA 1.344 62.624 61.300 -0.032 0.000 1.357 29 I CB -1.220 36.766 38.000 -0.024 0.000 1.051 29 I HN 0.291 nan 8.210 nan 0.000 0.409 30 E N 0.737 120.913 120.200 -0.041 0.000 2.051 30 E HA -0.159 4.191 4.350 0.000 0.000 0.192 30 E C 2.269 178.674 176.600 -0.326 0.000 0.991 30 E CA 1.415 57.788 56.400 -0.045 0.000 0.799 30 E CB -0.577 29.178 29.700 0.091 0.000 0.748 30 E HN 0.523 nan 8.360 nan 0.000 0.449 31 G N 1.745 110.214 108.800 -0.552 0.000 2.422 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 31 G C 1.178 175.749 174.900 -0.548 0.000 1.146 31 G CA 0.972 45.415 45.100 -1.095 0.000 0.769 31 G HN 0.162 nan 8.290 nan 0.000 0.547 32 D N 0.776 121.077 120.400 -0.165 0.000 2.123 32 D HA -0.065 4.576 4.640 0.000 0.000 0.196 32 D C 2.481 178.747 176.300 -0.058 0.000 0.992 32 D CA 0.875 54.868 54.000 -0.013 0.000 0.833 32 D CB -0.128 40.676 40.800 0.006 0.000 0.954 32 D HN 0.328 nan 8.370 nan 0.000 0.455 33 K N -0.364 119.970 120.400 -0.111 0.000 2.057 33 K HA -0.130 4.190 4.320 0.000 0.000 0.206 33 K C 2.216 178.714 176.600 -0.170 0.000 1.050 33 K CA 0.742 56.961 56.287 -0.113 0.000 0.935 33 K CB -0.220 32.215 32.500 -0.109 0.000 0.715 33 K HN 0.203 nan 8.250 nan 0.000 0.439 34 Y N 0.400 120.432 120.300 -0.448 0.000 2.089 34 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 34 Y C 2.229 177.918 175.900 -0.351 0.000 1.139 34 Y CA 1.460 59.264 58.100 -0.494 0.000 1.123 34 Y CB -0.614 37.320 38.460 -0.877 0.000 0.980 34 Y HN -0.086 nan 8.280 nan 0.000 0.493 35 F N -0.841 119.033 119.950 -0.128 0.000 2.126 35 F HA -0.080 4.447 4.527 0.000 0.000 0.299 35 F C 2.470 178.223 175.800 -0.078 0.000 1.096 35 F CA 1.506 59.430 58.000 -0.126 0.000 1.255 35 F CB -1.171 37.730 39.000 -0.166 0.000 0.997 35 F HN 0.256 nan 8.300 nan 0.000 0.479 36 G N 0.848 109.713 108.800 0.108 0.000 3.078 36 G HA2 -0.398 3.562 3.960 0.000 0.000 0.227 36 G HA3 -0.398 3.562 3.960 0.000 0.000 0.227 36 G C 1.242 176.178 174.900 0.061 0.000 1.306 36 G CA 0.692 45.820 45.100 0.046 0.000 0.841 36 G HN 0.569 nan 8.290 nan 0.000 0.530 37 I N -1.086 119.528 120.570 0.074 0.000 3.941 37 I HA 0.641 4.811 4.170 0.000 0.000 0.321 37 I C 0.667 176.815 176.117 0.051 0.000 1.284 37 I CA -0.074 61.261 61.300 0.058 0.000 1.226 37 I CB 0.157 38.186 38.000 0.047 0.000 1.045 37 I HN 0.212 nan 8.210 nan 0.000 0.420 38 L N 1.422 122.666 121.223 0.035 0.000 2.333 38 L HA 0.461 4.801 4.340 0.000 0.000 0.263 38 L C 0.253 177.152 176.870 0.049 0.000 1.014 38 L CA -0.874 53.968 54.840 0.002 0.000 0.820 38 L CB 2.387 44.375 42.059 -0.119 0.000 1.352 38 L HN 0.157 nan 8.230 nan 0.000 0.421 39 T N -2.334 112.253 114.554 0.055 0.000 2.868 39 T HA 0.119 4.469 4.350 0.000 0.000 0.292 39 T C 1.103 175.855 174.700 0.087 0.000 1.028 39 T CA -0.427 61.725 62.100 0.085 0.000 1.059 39 T CB 1.264 70.173 68.868 0.068 0.000 0.991 39 T HN 0.582 nan 8.240 nan 0.000 0.531 40 S N 1.176 116.986 115.700 0.183 0.000 2.387 40 S HA -0.153 4.317 4.470 0.000 0.000 0.230 40 S C 2.143 176.825 174.600 0.138 0.000 1.035 40 S CA 1.318 59.654 58.200 0.226 0.000 1.014 40 S CB -0.375 62.967 63.200 0.235 0.000 0.836 40 S HN 0.718 nan 8.310 nan 0.000 0.466 41 R N 0.941 121.498 120.500 0.095 0.000 2.073 41 R HA -0.002 4.338 4.340 0.000 0.000 0.229 41 R C 2.690 179.024 176.300 0.056 0.000 1.120 41 R CA 1.168 57.313 56.100 0.075 0.000 0.967 41 R CB -0.258 30.079 30.300 0.062 0.000 0.862 41 R HN 0.491 nan 8.270 nan 0.000 0.436 42 Q N -0.434 119.393 119.800 0.044 0.000 2.050 42 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 42 Q C 0.557 176.535 176.000 -0.036 0.000 0.980 42 Q CA 1.256 57.072 55.803 0.020 0.000 0.840 42 Q CB -0.264 28.494 28.738 0.034 0.000 0.898 42 Q HN 0.271 nan 8.270 nan 0.000 0.424 46 I N 1.605 122.121 120.570 -0.090 0.000 2.252 46 I HA -0.076 4.094 4.170 0.000 0.000 0.245 46 I C 2.265 178.316 176.117 -0.110 0.000 1.102 46 I CA 1.054 62.285 61.300 -0.114 0.000 1.385 46 I CB -0.160 37.726 38.000 -0.189 0.000 1.064 46 I HN 0.137 nan 8.210 nan 0.000 0.414 47 L N 0.476 121.589 121.223 -0.183 0.000 2.017 47 L HA -0.205 4.135 4.340 0.000 0.000 0.208 47 L C 2.643 179.659 176.870 0.243 0.000 1.073 47 L CA 1.871 56.694 54.840 -0.027 0.000 0.745 47 L CB -0.652 41.318 42.059 -0.148 0.000 0.894 47 L HN 0.099 nan 8.230 nan 0.000 0.432 48 S N -0.452 115.375 115.700 0.212 0.000 2.383 48 S HA -0.183 4.287 4.470 0.000 0.000 0.229 48 S C 1.965 176.599 174.600 0.057 0.000 1.030 48 S CA 1.817 60.089 58.200 0.121 0.000 1.002 48 S CB -0.476 62.779 63.200 0.090 0.000 0.829 48 S HN 0.466 nan 8.310 nan 0.000 0.467 49 I N 1.073 121.669 120.570 0.043 0.000 2.286 49 I HA -0.126 4.044 4.170 0.000 0.000 0.245 49 I C 1.960 178.085 176.117 0.013 0.000 1.104 49 I CA 0.954 62.264 61.300 0.018 0.000 1.397 49 I CB -0.298 37.706 38.000 0.006 0.000 1.072 49 I HN 0.221 nan 8.210 nan 0.000 0.417 50 L N -0.302 120.929 121.223 0.013 0.000 2.191 50 L HA -0.220 4.120 4.340 0.000 0.000 0.212 50 L C 2.112 178.935 176.870 -0.077 0.000 1.103 50 L CA 1.312 56.128 54.840 -0.040 0.000 0.769 50 L CB -0.700 41.313 42.059 -0.075 0.000 0.908 50 L HN 0.322 nan 8.230 nan 0.000 0.438 51 H N -1.105 117.939 119.070 -0.043 0.000 2.551 51 H HA 0.205 4.761 4.556 0.000 0.000 0.266 51 H C 0.223 175.501 175.328 -0.084 0.000 0.977 51 H CA 0.060 56.069 56.048 -0.066 0.000 1.163 51 H CB 0.120 29.811 29.762 -0.118 0.000 1.381 51 H HN 0.144 nan 8.280 nan 0.000 0.581 52 L N 1.131 122.369 121.223 0.024 0.000 2.334 52 L HA 0.361 4.701 4.340 0.000 0.000 0.275 52 L C -2.037 174.828 176.870 -0.008 0.000 1.036 52 L CA -2.402 52.435 54.840 -0.004 0.000 0.807 52 L CB 1.256 43.309 42.059 -0.011 0.000 1.231 52 L HN -0.068 nan 8.230 nan 0.000 0.438 53 P HA 0.005 nan 4.420 nan 0.000 0.268 53 P C 0.397 177.702 177.300 0.008 0.000 1.205 53 P CA -0.189 62.911 63.100 -0.000 0.000 0.771 53 P CB 0.662 32.365 31.700 0.006 0.000 0.858 54 E N 1.999 122.203 120.200 0.006 0.000 2.086 54 E HA -0.330 4.021 4.350 0.000 0.000 0.200 54 E C 0.971 177.583 176.600 0.021 0.000 1.012 54 E CA 1.688 58.093 56.400 0.007 0.000 0.812 54 E CB -0.047 29.653 29.700 0.000 0.000 0.743 54 E HN 0.379 nan 8.360 nan 0.000 0.453 55 E N 0.211 120.436 120.200 0.043 0.000 2.338 55 E HA -0.106 4.244 4.350 0.000 0.000 0.197 55 E C 0.904 177.568 176.600 0.107 0.000 1.007 55 E CA 0.940 57.393 56.400 0.088 0.000 0.849 55 E CB 0.165 29.975 29.700 0.183 0.000 0.774 55 E HN 0.375 nan 8.360 nan 0.000 0.506 56 E N -0.486 119.749 120.200 0.059 0.000 2.451 56 E HA 0.025 4.375 4.350 0.000 0.000 0.194 56 E C -0.195 176.418 176.600 0.021 0.000 1.027 56 E CA 0.146 56.568 56.400 0.036 0.000 0.914 56 E CB 0.472 30.180 29.700 0.013 0.000 1.054 56 E HN 0.126 nan 8.360 nan 0.000 0.461 57 T N -0.195 114.372 114.554 0.022 0.000 3.843 57 T HA 0.077 4.427 4.350 0.000 0.000 0.227 57 T C 0.523 175.233 174.700 0.017 0.000 1.043 57 T CA -0.621 61.487 62.100 0.014 0.000 1.012 57 T CB -0.556 68.318 68.868 0.010 0.000 1.279 57 T HN -0.042 nan 8.240 nan 0.000 0.730 58 T N -0.551 114.014 114.554 0.019 0.000 2.874 58 T HA 0.496 4.846 4.350 0.000 0.000 0.281 58 T C 1.561 176.271 174.700 0.017 0.000 0.994 58 T CA -1.095 61.017 62.100 0.020 0.000 1.015 58 T CB 1.011 69.893 68.868 0.023 0.000 1.028 58 T HN 0.204 nan 8.240 nan 0.000 0.523 59 L N 0.617 121.852 121.223 0.019 0.000 2.042 59 L HA -0.103 4.237 4.340 0.000 0.000 0.210 59 L C 2.825 179.708 176.870 0.021 0.000 1.076 59 L CA 1.633 56.485 54.840 0.020 0.000 0.749 59 L CB -0.773 41.299 42.059 0.021 0.000 0.893 59 L HN 0.729 nan 8.230 nan 0.000 0.432 60 N N 0.066 118.777 118.700 0.018 0.000 2.084 60 N HA -0.183 4.557 4.740 0.000 0.000 0.190 60 N C 1.703 177.222 175.510 0.015 0.000 1.030 60 N CA 1.311 54.371 53.050 0.017 0.000 0.849 60 N CB 0.016 38.511 38.487 0.014 0.000 1.012 60 N HN 0.201 nan 8.380 nan 0.000 0.423 61 N N 0.240 118.945 118.700 0.009 0.000 2.142 61 N HA -0.067 4.673 4.740 0.000 0.000 0.186 61 N C 1.710 177.216 175.510 -0.006 0.000 1.023 61 N CA 0.809 53.858 53.050 -0.002 0.000 0.852 61 N CB -0.202 38.281 38.487 -0.006 0.000 0.998 61 N HN 0.377 nan 8.380 nan 0.000 0.424 62 I N 1.182 121.754 120.570 0.004 0.000 2.226 62 I HA -0.226 3.944 4.170 0.000 0.000 0.245 62 I C 2.365 178.497 176.117 0.024 0.000 1.100 62 I CA 0.946 62.250 61.300 0.008 0.000 1.374 62 I CB -0.311 37.700 38.000 0.018 0.000 1.057 62 I HN 0.040 nan 8.210 nan 0.000 0.413 63 A N 0.715 123.554 122.820 0.031 0.000 1.883 63 A HA -0.216 4.104 4.320 0.000 0.000 0.217 63 A C 2.549 180.167 177.584 0.057 0.000 1.186 63 A CA 2.021 54.086 52.037 0.047 0.000 0.624 63 A CB -0.697 18.328 19.000 0.042 0.000 0.822 63 A HN 0.293 nan 8.150 nan 0.000 0.444 64 R N -0.304 120.221 120.500 0.042 0.000 2.081 64 R HA 0.001 4.341 4.340 0.000 0.000 0.235 64 R C 1.498 177.827 176.300 0.047 0.000 1.131 64 R CA 1.549 57.679 56.100 0.051 0.000 0.960 64 R CB -1.017 29.300 30.300 0.028 0.000 0.856 64 R HN 0.693 nan 8.270 nan 0.000 0.436 68 T N 0.117 114.742 114.554 0.118 0.000 2.742 68 T HA 0.693 5.043 4.350 0.000 0.000 0.282 68 T C 0.323 175.065 174.700 0.069 0.000 1.025 68 T CA 0.483 62.637 62.100 0.090 0.000 1.020 68 T CB 1.411 70.332 68.868 0.087 0.000 1.317 68 T HN 0.733 nan 8.240 nan 0.000 0.538 69 S N 0.719 116.454 115.700 0.059 0.000 2.586 69 S HA 0.372 4.842 4.470 0.000 0.000 0.274 69 S C 1.129 175.754 174.600 0.043 0.000 1.281 69 S CA -0.542 57.686 58.200 0.047 0.000 1.035 69 S CB 0.924 64.150 63.200 0.043 0.000 0.962 69 S HN 0.761 nan 8.310 nan 0.000 0.512 70 K N 1.309 121.731 120.400 0.036 0.000 2.127 70 K HA -0.248 4.072 4.320 0.000 0.000 0.208 70 K C 2.219 178.837 176.600 0.030 0.000 1.047 70 K CA 2.197 58.503 56.287 0.031 0.000 0.927 70 K CB -0.333 32.183 32.500 0.026 0.000 0.716 70 K HN 0.668 nan 8.250 nan 0.000 0.450 71 Q N 0.540 120.358 119.800 0.030 0.000 2.050 71 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 71 Q C 1.798 177.817 176.000 0.032 0.000 0.980 71 Q CA 1.394 57.214 55.803 0.029 0.000 0.840 71 Q CB -0.197 28.558 28.738 0.028 0.000 0.898 71 Q HN 0.263 nan 8.270 nan 0.000 0.424 72 N N 0.087 118.810 118.700 0.038 0.000 2.166 72 N HA -0.099 4.641 4.740 0.000 0.000 0.186 72 N C 1.461 176.996 175.510 0.041 0.000 1.019 72 N CA 0.962 54.037 53.050 0.041 0.000 0.856 72 N CB -0.091 38.425 38.487 0.049 0.000 0.993 72 N HN 0.208 nan 8.380 nan 0.000 0.426 73 I N 1.104 121.698 120.570 0.041 0.000 2.439 73 I HA -0.139 4.031 4.170 0.000 0.000 0.251 73 I C 1.954 178.091 176.117 0.033 0.000 1.139 73 I CA 0.749 62.072 61.300 0.040 0.000 1.438 73 I CB -1.204 36.819 38.000 0.039 0.000 1.085 73 I HN 0.131 nan 8.210 nan 0.000 0.427 74 N N 1.528 120.246 118.700 0.029 0.000 2.069 74 N HA -0.191 4.549 4.740 0.000 0.000 0.191 74 N C 1.988 177.512 175.510 0.024 0.000 1.031 74 N CA 1.518 54.582 53.050 0.025 0.000 0.852 74 N CB 0.026 38.526 38.487 0.022 0.000 1.018 74 N HN 0.225 nan 8.380 nan 0.000 0.423 75 R N 0.019 120.534 120.500 0.026 0.000 2.070 75 R HA -0.063 4.277 4.340 0.000 0.000 0.233 75 R C 2.356 178.674 176.300 0.029 0.000 1.137 75 R CA 1.190 57.305 56.100 0.026 0.000 0.945 75 R CB -0.857 29.459 30.300 0.027 0.000 0.845 75 R HN 0.297 nan 8.270 nan 0.000 0.430 76 L N 0.624 121.868 121.223 0.035 0.000 2.043 76 L HA -0.207 4.133 4.340 0.000 0.000 0.212 76 L C 2.517 179.412 176.870 0.041 0.000 1.075 76 L CA 1.193 56.057 54.840 0.041 0.000 0.752 76 L CB -0.441 41.645 42.059 0.045 0.000 0.891 76 L HN 0.012 nan 8.230 nan 0.000 0.432 77 V N -0.444 119.491 119.914 0.035 0.000 2.427 77 V HA -0.234 3.886 4.120 0.000 0.000 0.248 77 V C 2.663 178.772 176.094 0.025 0.000 1.051 77 V CA 1.591 63.911 62.300 0.033 0.000 1.048 77 V CB -0.805 31.035 31.823 0.027 0.000 0.666 77 V HN 0.481 nan 8.190 nan 0.000 0.456 78 A N 0.528 123.359 122.820 0.018 0.000 1.933 78 A HA -0.276 4.044 4.320 0.000 0.000 0.218 78 A C 2.218 179.803 177.584 0.002 0.000 1.175 78 A CA 2.045 54.087 52.037 0.008 0.000 0.628 78 A CB -0.813 18.192 19.000 0.008 0.000 0.814 78 A HN 0.648 nan 8.150 nan 0.000 0.444 79 N N 0.235 118.942 118.700 0.012 0.000 2.084 79 N HA -0.132 4.608 4.740 0.000 0.000 0.190 79 N C 1.790 177.301 175.510 0.003 0.000 1.030 79 N CA 1.598 54.653 53.050 0.009 0.000 0.849 79 N CB -0.226 38.278 38.487 0.028 0.000 1.012 79 N HN 0.499 nan 8.380 nan 0.000 0.423 80 L N 0.898 122.147 121.223 0.044 0.000 2.046 80 L HA -0.129 4.211 4.340 0.000 0.000 0.208 80 L C 2.683 179.549 176.870 -0.006 0.000 1.077 80 L CA 1.301 56.195 54.840 0.090 0.000 0.747 80 L CB -0.506 41.636 42.059 0.139 0.000 0.896 80 L HN 0.340 nan 8.230 nan 0.000 0.432 81 E N 0.633 120.828 120.200 -0.010 0.000 2.072 81 E HA -0.240 4.110 4.350 0.000 0.000 0.191 81 E C 2.350 178.904 176.600 -0.077 0.000 0.985 81 E CA 1.812 58.193 56.400 -0.031 0.000 0.801 81 E CB 0.177 29.869 29.700 -0.013 0.000 0.750 81 E HN 0.338 nan 8.360 nan 0.000 0.452 82 K N 0.046 120.398 120.400 -0.080 0.000 2.148 82 K HA -0.020 4.301 4.320 0.000 0.000 0.204 82 K C 1.468 177.973 176.600 -0.159 0.000 1.050 82 K CA 1.358 57.590 56.287 -0.092 0.000 0.942 82 K CB -0.879 31.583 32.500 -0.063 0.000 0.724 82 K HN 0.262 nan 8.250 nan 0.000 0.446 83 N N 0.852 119.392 118.700 -0.267 0.000 2.515 83 N HA 0.099 4.839 4.740 0.000 0.000 0.185 83 N C 1.282 176.436 175.510 -0.594 0.000 1.109 83 N CA 1.088 53.839 53.050 -0.499 0.000 0.903 83 N CB 0.187 38.184 38.487 -0.817 0.000 0.969 83 N HN 0.728 nan 8.380 nan 0.000 0.450 84 G N 0.112 108.703 108.800 -0.348 0.000 2.137 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 84 G C 0.296 175.159 174.900 -0.063 0.000 1.002 84 G CA 0.163 45.156 45.100 -0.178 0.000 0.702 84 G HN 0.320 nan 8.290 nan 0.000 0.515 85 Y N -0.668 119.627 120.300 -0.008 0.000 2.503 85 Y HA 0.420 4.971 4.550 0.000 0.000 0.278 85 Y C 1.666 177.556 175.900 -0.015 0.000 1.111 85 Y CA 0.132 58.224 58.100 -0.013 0.000 1.270 85 Y CB 0.085 38.536 38.460 -0.016 0.000 1.063 85 Y HN 0.775 nan 8.280 nan 0.000 0.548 86 V N -3.118 116.874 119.914 0.130 0.000 3.078 86 V HA 0.621 4.741 4.120 0.000 0.000 0.311 86 V C -1.216 174.897 176.094 0.032 0.000 1.138 86 V CA -1.133 61.208 62.300 0.068 0.000 1.007 86 V CB 2.837 34.695 31.823 0.058 0.000 1.045 86 V HN -0.214 nan 8.190 nan 0.000 0.432 87 D N 1.518 121.930 120.400 0.021 0.000 2.256 87 D HA 0.654 5.294 4.640 0.000 0.000 0.246 87 D C -0.849 175.456 176.300 0.007 0.000 1.042 87 D CA -0.128 53.877 54.000 0.008 0.000 0.841 87 D CB 2.273 43.076 40.800 0.005 0.000 1.223 87 D HN 0.548 nan 8.370 nan 0.000 0.470 88 V N 4.026 123.942 119.914 0.003 0.000 2.357 88 V HA 0.398 4.518 4.120 0.000 0.000 0.284 88 V C 0.428 176.521 176.094 -0.001 0.000 1.018 88 V CA -0.712 61.590 62.300 0.003 0.000 0.841 88 V CB 1.203 33.028 31.823 0.004 0.000 0.991 88 V HN 0.400 nan 8.190 nan 0.000 0.437 89 I N 3.367 123.935 120.570 -0.003 0.000 2.910 89 I HA 0.774 4.944 4.170 0.000 0.000 0.310 89 I C -2.698 173.414 176.117 -0.008 0.000 1.043 89 I CA -2.971 58.324 61.300 -0.008 0.000 1.053 89 I CB 2.409 40.401 38.000 -0.013 0.000 1.242 89 I HN 0.323 nan 8.210 nan 0.000 0.452 90 P HA 0.065 nan 4.420 nan 0.000 0.271 90 P C -0.336 176.952 177.300 -0.020 0.000 1.218 90 P CA -0.034 63.059 63.100 -0.012 0.000 0.780 90 P CB 0.671 32.363 31.700 -0.014 0.000 0.901 91 S N 3.420 119.113 115.700 -0.013 0.000 2.549 91 S HA 0.152 4.622 4.470 0.000 0.000 0.283 91 S C -1.152 173.412 174.600 -0.060 0.000 1.320 91 S CA -1.011 57.176 58.200 -0.022 0.000 1.058 91 S CB -0.255 62.956 63.200 0.019 0.000 0.882 91 S HN 0.326 nan 8.310 nan 0.000 0.498 92 P HA -0.012 nan 4.420 nan 0.000 0.231 92 P C 0.658 177.813 177.300 -0.242 0.000 1.168 92 P CA 0.914 63.882 63.100 -0.220 0.000 0.779 92 P CB 0.016 31.521 31.700 -0.324 0.000 0.844 93 H N -0.741 118.328 119.070 -0.003 0.000 2.486 93 H HA 0.146 4.702 4.556 0.000 0.000 0.287 93 H C 0.183 175.509 175.328 -0.002 0.000 1.010 93 H CA 0.788 56.834 56.048 -0.003 0.000 1.324 93 H CB 0.269 30.029 29.762 -0.003 0.000 1.446 93 H HN 0.223 nan 8.280 nan 0.000 0.537 94 D N -0.433 120.030 120.400 0.106 0.000 2.863 94 D HA 0.273 4.913 4.640 0.000 0.000 0.245 94 D C 0.864 177.183 176.300 0.032 0.000 1.211 94 D CA -0.172 53.865 54.000 0.062 0.000 0.888 94 D CB 1.392 42.229 40.800 0.062 0.000 1.483 94 D HN 0.076 nan 8.370 nan 0.000 0.533 95 K N 2.311 122.723 120.400 0.021 0.000 2.288 95 K HA 0.023 4.343 4.320 0.000 0.000 0.201 95 K C 2.033 178.639 176.600 0.011 0.000 1.048 95 K CA 1.834 58.127 56.287 0.011 0.000 0.956 95 K CB -0.897 31.608 32.500 0.008 0.000 0.746 95 K HN 0.527 nan 8.250 nan 0.000 0.461 96 R N 0.385 120.894 120.500 0.014 0.000 2.236 96 R HA 0.592 4.932 4.340 0.000 0.000 0.208 96 R C 1.635 177.944 176.300 0.015 0.000 1.036 96 R CA 1.058 57.166 56.100 0.013 0.000 1.001 96 R CB -0.956 29.352 30.300 0.013 0.000 0.896 96 R HN 0.809 nan 8.270 nan 0.000 0.464 97 A N 0.203 123.035 122.820 0.019 0.000 2.269 97 A HA 0.803 5.123 4.320 0.000 0.000 0.327 97 A C 0.262 177.856 177.584 0.016 0.000 1.112 97 A CA -0.455 51.594 52.037 0.020 0.000 0.865 97 A CB 0.592 19.610 19.000 0.030 0.000 1.227 97 A HN 0.828 nan 8.150 nan 0.000 0.498 98 I N -2.044 118.536 120.570 0.016 0.000 3.023 98 I HA 0.621 4.791 4.170 0.000 0.000 0.312 98 I C -0.599 175.526 176.117 0.013 0.000 1.056 98 I CA -0.934 60.372 61.300 0.011 0.000 1.033 98 I CB 2.151 40.157 38.000 0.010 0.000 1.233 98 I HN 0.656 nan 8.210 nan 0.000 0.462 99 N N 1.309 120.013 118.700 0.007 0.000 2.292 99 N HA 0.667 5.407 4.740 0.000 0.000 0.303 99 N C -1.594 173.920 175.510 0.006 0.000 1.140 99 N CA -0.873 52.182 53.050 0.007 0.000 0.788 99 N CB 2.887 41.374 38.487 0.001 0.000 1.361 99 N HN 0.355 nan 8.380 nan 0.000 0.489 100 V N 1.242 121.161 119.914 0.008 0.000 2.444 100 V HA 0.358 4.478 4.120 0.000 0.000 0.294 100 V C -0.393 175.705 176.094 0.006 0.000 1.022 100 V CA -0.749 61.557 62.300 0.009 0.000 0.850 100 V CB 1.200 33.031 31.823 0.014 0.000 0.992 100 V HN 0.430 nan 8.190 nan 0.000 0.426 101 K N 3.082 123.485 120.400 0.006 0.000 2.182 101 K HA 0.664 4.984 4.320 0.000 0.000 0.262 101 K C -0.420 176.186 176.600 0.011 0.000 0.957 101 K CA -0.690 55.600 56.287 0.004 0.000 0.842 101 K CB 2.302 34.803 32.500 0.001 0.000 1.099 101 K HN 0.505 nan 8.250 nan 0.000 0.438 102 V N 2.744 122.661 119.914 0.005 0.000 2.530 102 V HA 0.227 4.347 4.120 0.000 0.000 0.282 102 V C 1.218 177.322 176.094 0.017 0.000 1.048 102 V CA -0.467 61.840 62.300 0.012 0.000 0.997 102 V CB 0.848 32.664 31.823 -0.011 0.000 0.987 102 V HN 1.095 nan 8.190 nan 0.000 0.477 103 T N 0.415 114.992 114.554 0.039 0.000 2.788 103 T HA 0.154 4.504 4.350 0.000 0.000 0.280 103 T C 0.820 175.541 174.700 0.034 0.000 0.984 103 T CA -0.429 61.694 62.100 0.038 0.000 0.972 103 T CB 0.728 69.629 68.868 0.056 0.000 1.039 103 T HN 0.563 nan 8.240 nan 0.000 0.530 104 D N -0.167 120.250 120.400 0.028 0.000 2.133 104 D HA -0.086 4.554 4.640 0.000 0.000 0.195 104 D C 1.852 178.175 176.300 0.039 0.000 0.997 104 D CA 0.821 54.836 54.000 0.025 0.000 0.840 104 D CB -0.407 40.405 40.800 0.020 0.000 0.947 104 D HN 0.386 nan 8.370 nan 0.000 0.452 105 L N 0.641 121.906 121.223 0.070 0.000 2.046 105 L HA 0.022 4.362 4.340 0.000 0.000 0.208 105 L C 2.208 179.143 176.870 0.108 0.000 1.077 105 L CA 2.065 56.973 54.840 0.113 0.000 0.747 105 L CB -1.054 41.108 42.059 0.171 0.000 0.896 105 L HN 0.086 nan 8.230 nan 0.000 0.432 106 G N -0.701 108.173 108.800 0.123 0.000 2.446 106 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 106 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 106 G C 1.700 176.550 174.900 -0.083 0.000 1.168 106 G CA 0.986 46.079 45.100 -0.012 0.000 0.771 106 G HN 0.424 nan 8.290 nan 0.000 0.551 107 K N 0.245 120.625 120.400 -0.033 0.000 2.097 107 K HA -0.044 4.276 4.320 0.000 0.000 0.206 107 K C 2.434 179.014 176.600 -0.033 0.000 1.049 107 K CA 1.223 57.486 56.287 -0.039 0.000 0.933 107 K CB -0.131 32.357 32.500 -0.021 0.000 0.717 107 K HN 0.287 nan 8.250 nan 0.000 0.442 108 K N 1.275 121.665 120.400 -0.017 0.000 2.009 108 K HA -0.101 4.219 4.320 0.000 0.000 0.210 108 K C 0.848 177.435 176.600 -0.021 0.000 1.049 108 K CA 0.977 57.261 56.287 -0.006 0.000 0.929 108 K CB -0.091 32.417 32.500 0.014 0.000 0.714 108 K HN -0.095 nan 8.250 nan 0.000 0.440 112 T N 0.180 114.761 114.554 0.046 0.000 2.737 112 T HA -0.195 4.155 4.350 0.000 0.000 0.265 112 T C 1.755 176.512 174.700 0.095 0.000 1.038 112 T CA 2.251 64.385 62.100 0.057 0.000 1.144 112 T CB -0.380 68.512 68.868 0.039 0.000 0.866 112 T HN 0.551 nan 8.240 nan 0.000 0.434 113 C N 1.545 120.908 119.300 0.105 0.000 2.422 113 C HA -0.018 4.442 4.460 0.000 0.000 0.279 113 C C 3.234 178.351 174.990 0.211 0.000 1.305 113 C CA 0.570 59.684 59.018 0.160 0.000 1.757 113 C CB -1.300 26.437 27.740 -0.005 0.000 1.962 113 C HN 0.520 nan 8.230 nan 0.000 0.499 114 S N 0.476 116.315 115.700 0.232 0.000 2.368 114 S HA -0.165 4.305 4.470 0.000 0.000 0.225 114 S C 2.009 176.705 174.600 0.160 0.000 1.030 114 S CA 1.439 59.779 58.200 0.234 0.000 0.999 114 S CB -0.323 62.995 63.200 0.197 0.000 0.844 114 S HN 0.580 nan 8.310 nan 0.000 0.459 115 R N 1.694 122.269 120.500 0.126 0.000 2.080 115 R HA -0.061 4.279 4.340 0.000 0.000 0.236 115 R C 2.190 178.562 176.300 0.120 0.000 1.137 115 R CA 2.350 58.512 56.100 0.103 0.000 0.943 115 R CB -1.469 28.878 30.300 0.079 0.000 0.846 115 R HN 0.313 nan 8.270 nan 0.000 0.431 116 T N -0.417 114.216 114.554 0.131 0.000 2.759 116 T HA -0.095 4.255 4.350 0.000 0.000 0.269 116 T C 1.731 176.504 174.700 0.122 0.000 1.042 116 T CA 1.449 63.627 62.100 0.130 0.000 1.140 116 T CB -0.800 68.144 68.868 0.127 0.000 0.864 116 T HN 0.589 nan 8.240 nan 0.000 0.455 117 G N 1.342 110.231 108.800 0.148 0.000 2.442 117 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 117 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 117 G C 1.502 176.482 174.900 0.132 0.000 1.141 117 G CA 0.582 45.761 45.100 0.132 0.000 0.763 117 G HN 0.510 nan 8.290 nan 0.000 0.554 118 I N 0.951 121.605 120.570 0.140 0.000 2.226 118 I HA -0.160 4.010 4.170 0.000 0.000 0.245 118 I C 2.392 178.660 176.117 0.251 0.000 1.100 118 I CA 0.828 62.227 61.300 0.166 0.000 1.374 118 I CB -0.203 37.872 38.000 0.124 0.000 1.057 118 I HN 0.074 nan 8.210 nan 0.000 0.413 119 N N 0.640 119.465 118.700 0.209 0.000 2.188 119 N HA -0.117 4.623 4.740 0.000 0.000 0.184 119 N C 0.815 176.439 175.510 0.190 0.000 1.018 119 N CA 0.652 53.830 53.050 0.214 0.000 0.858 119 N CB -0.403 38.219 38.487 0.224 0.000 0.989 119 N HN 0.136 nan 8.380 nan 0.000 0.426 123 D N 0.602 120.954 120.400 -0.080 0.000 2.103 123 D HA -0.019 4.621 4.640 0.000 0.000 0.199 123 D C 1.998 178.275 176.300 -0.039 0.000 0.978 123 D CA 1.846 55.826 54.000 -0.034 0.000 0.829 123 D CB -0.265 40.559 40.800 0.039 0.000 0.981 123 D HN 0.198 nan 8.370 nan 0.000 0.464 124 V N 0.324 120.012 119.914 -0.377 0.000 2.392 124 V HA -0.212 3.908 4.120 0.000 0.000 0.249 124 V C 1.394 177.137 176.094 -0.585 0.000 1.059 124 V CA 1.336 63.248 62.300 -0.648 0.000 1.051 124 V CB -0.376 30.683 31.823 -1.273 0.000 0.658 124 V HN 0.096 nan 8.190 nan 0.000 0.455 125 F N -0.310 119.521 119.950 -0.198 0.000 2.668 125 F HA 0.232 4.759 4.527 0.000 0.000 0.301 125 F C 2.010 177.802 175.800 -0.013 0.000 1.106 125 F CA -0.527 57.352 58.000 -0.202 0.000 1.289 125 F CB -0.603 38.189 39.000 -0.347 0.000 1.006 125 F HN 0.331 nan 8.300 nan 0.000 0.535 126 H N -0.406 118.723 119.070 0.099 0.000 2.456 126 H HA -0.051 4.505 4.556 0.000 0.000 0.296 126 H C 0.989 176.380 175.328 0.105 0.000 1.079 126 H CA 1.686 57.765 56.048 0.051 0.000 1.322 126 H CB -0.162 29.587 29.762 -0.021 0.000 1.388 126 H HN 0.384 nan 8.280 nan 0.000 0.538 127 E N -0.146 119.767 120.200 -0.478 0.000 2.442 127 E HA 0.074 4.424 4.350 0.000 0.000 0.195 127 E C -0.468 176.072 176.600 -0.099 0.000 1.030 127 E CA -0.316 55.906 56.400 -0.297 0.000 0.869 127 E CB 0.185 29.655 29.700 -0.382 0.000 0.857 127 E HN 0.228 nan 8.360 nan 0.000 0.505 128 F N 1.585 121.486 119.950 -0.082 0.000 2.410 128 F HA 0.065 4.592 4.527 0.000 0.000 0.348 128 F C 1.251 177.037 175.800 -0.024 0.000 1.106 128 F CA -0.656 57.333 58.000 -0.019 0.000 1.163 128 F CB 0.866 39.890 39.000 0.040 0.000 1.129 128 F HN -0.205 nan 8.300 nan 0.000 0.516 129 T N -1.112 113.502 114.554 0.100 0.000 2.813 129 T HA 0.100 4.450 4.350 0.000 0.000 0.297 129 T C 1.327 176.090 174.700 0.104 0.000 1.036 129 T CA -0.417 61.730 62.100 0.078 0.000 1.044 129 T CB 1.407 70.296 68.868 0.035 0.000 0.993 129 T HN 0.515 nan 8.240 nan 0.000 0.535 130 K N 0.804 121.244 120.400 0.066 0.000 2.063 130 K HA -0.161 4.159 4.320 0.000 0.000 0.208 130 K C 1.764 178.402 176.600 0.063 0.000 1.048 130 K CA 2.205 58.523 56.287 0.051 0.000 0.928 130 K CB -1.415 31.110 32.500 0.042 0.000 0.713 130 K HN 0.793 nan 8.250 nan 0.000 0.442 131 D N 0.221 120.657 120.400 0.060 0.000 2.144 131 D HA -0.112 4.528 4.640 0.000 0.000 0.200 131 D C 2.002 178.351 176.300 0.082 0.000 0.978 131 D CA 1.493 55.529 54.000 0.060 0.000 0.833 131 D CB -0.129 40.695 40.800 0.040 0.000 0.961 131 D HN 0.639 nan 8.370 nan 0.000 0.470 132 E N 0.483 120.744 120.200 0.101 0.000 2.150 132 E HA -0.082 4.268 4.350 0.000 0.000 0.193 132 E C 2.365 179.124 176.600 0.265 0.000 0.985 132 E CA 0.274 56.767 56.400 0.154 0.000 0.814 132 E CB 0.041 29.800 29.700 0.099 0.000 0.752 132 E HN 0.253 nan 8.360 nan 0.000 0.466 133 L N 0.773 122.123 121.223 0.212 0.000 2.027 133 L HA -0.183 4.157 4.340 0.000 0.000 0.206 133 L C 2.321 179.257 176.870 0.109 0.000 1.074 133 L CA 1.222 56.090 54.840 0.046 0.000 0.745 133 L CB -0.228 41.730 42.059 -0.168 0.000 0.898 133 L HN 0.110 nan 8.230 nan 0.000 0.433 134 E N -0.624 119.661 120.200 0.142 0.000 2.077 134 E HA -0.195 4.155 4.350 0.000 0.000 0.193 134 E C 2.065 178.757 176.600 0.153 0.000 0.989 134 E CA 1.812 58.332 56.400 0.199 0.000 0.800 134 E CB -0.044 29.736 29.700 0.133 0.000 0.746 134 E HN 0.448 nan 8.360 nan 0.000 0.452 135 T N 1.547 116.174 114.554 0.122 0.000 2.708 135 T HA -0.167 4.183 4.350 0.000 0.000 0.266 135 T C 1.819 176.599 174.700 0.133 0.000 1.037 135 T CA 0.963 63.123 62.100 0.100 0.000 1.146 135 T CB -0.294 68.626 68.868 0.088 0.000 0.865 135 T HN 0.043 nan 8.240 nan 0.000 0.435 136 L N 0.244 121.576 121.223 0.182 0.000 2.012 136 L HA -0.053 4.287 4.340 0.000 0.000 0.210 136 L C 2.139 179.145 176.870 0.227 0.000 1.073 136 L CA 1.748 56.709 54.840 0.201 0.000 0.748 136 L CB -0.952 41.246 42.059 0.231 0.000 0.891 136 L HN 0.429 nan 8.230 nan 0.000 0.431 137 W N -0.086 121.211 121.300 -0.004 0.000 2.335 137 W HA -0.223 4.437 4.660 0.000 0.000 0.311 137 W C 2.938 179.463 176.519 0.010 0.000 1.213 137 W CA 1.966 59.300 57.345 -0.017 0.000 1.274 137 W CB -1.160 28.266 29.460 -0.058 0.000 1.148 137 W HN 0.341 nan 8.180 nan 0.000 0.498 138 S N 0.004 115.700 115.700 -0.006 0.000 2.370 138 S HA -0.207 4.263 4.470 0.000 0.000 0.226 138 S C 2.105 176.691 174.600 -0.023 0.000 1.033 138 S CA 1.878 59.998 58.200 -0.133 0.000 1.011 138 S CB -0.527 62.617 63.200 -0.093 0.000 0.852 138 S HN 0.299 nan 8.310 nan 0.000 0.457 139 L N 0.721 121.976 121.223 0.052 0.000 2.156 139 L HA 0.016 4.356 4.340 0.000 0.000 0.208 139 L C 2.363 179.295 176.870 0.103 0.000 1.095 139 L CA 0.719 55.602 54.840 0.071 0.000 0.770 139 L CB -0.425 41.682 42.059 0.081 0.000 0.914 139 L HN 0.328 nan 8.230 nan 0.000 0.439 140 L N -0.422 120.883 121.223 0.137 0.000 2.056 140 L HA -0.184 4.156 4.340 0.000 0.000 0.207 140 L C 2.610 179.596 176.870 0.193 0.000 1.078 140 L CA 1.253 56.199 54.840 0.177 0.000 0.749 140 L CB -0.470 41.716 42.059 0.212 0.000 0.901 140 L HN 0.186 nan 8.230 nan 0.000 0.433 141 K N 0.261 120.737 120.400 0.127 0.000 2.103 141 K HA -0.178 4.142 4.320 0.000 0.000 0.207 141 K C 1.279 177.954 176.600 0.124 0.000 1.048 141 K CA 0.956 57.292 56.287 0.081 0.000 0.930 141 K CB -0.094 32.345 32.500 -0.102 0.000 0.716 141 K HN 0.184 nan 8.250 nan 0.000 0.444 145 R N 1.799 122.465 120.500 0.278 0.000 2.449 145 R HA 0.151 4.491 4.340 0.000 0.000 0.262 145 R C 1.180 177.501 176.300 0.035 0.000 1.006 145 R CA 0.483 56.657 56.100 0.124 0.000 1.104 145 R CB -1.214 29.164 30.300 0.131 0.000 1.206 145 R HN 0.431 nan 8.270 nan 0.000 0.538 146 F N 1.690 121.650 119.950 0.017 0.000 2.236 146 F HA -0.161 4.366 4.527 0.000 0.000 0.302 146 F C 1.257 177.055 175.800 -0.003 0.000 1.073 146 F CA 1.199 59.203 58.000 0.007 0.000 1.336 146 F CB -0.364 38.638 39.000 0.003 0.000 1.040 146 F HN 0.145 nan 8.300 nan 0.000 0.507 147 N N -0.126 118.000 118.700 -0.957 0.000 2.230 147 N HA 0.228 4.968 4.740 0.000 0.000 0.202 147 N C 1.405 176.725 175.510 -0.315 0.000 1.119 147 N CA 0.515 53.142 53.050 -0.705 0.000 0.851 147 N CB 0.281 38.179 38.487 -0.982 0.000 0.990 147 N HN 0.550 nan 8.380 nan 0.000 0.497 148 G N -1.209 107.472 108.800 -0.197 0.000 2.194 148 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 148 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 148 G C -0.601 174.262 174.900 -0.061 0.000 0.987 148 G CA 0.143 45.186 45.100 -0.094 0.000 0.635 148 G HN 0.371 nan 8.290 nan 0.000 0.520 149 E N 0.707 120.860 120.200 -0.077 0.000 2.151 149 E HA 0.580 4.930 4.350 0.000 0.000 0.275 149 E C -0.119 176.551 176.600 0.116 0.000 0.936 149 E CA -0.552 55.846 56.400 -0.003 0.000 0.777 149 E CB 1.982 31.664 29.700 -0.030 0.000 1.108 149 E HN 0.603 nan 8.360 nan 0.000 0.401 150 E N 1.098 121.382 120.200 0.140 0.000 2.250 150 E HA 0.235 4.585 4.350 0.000 0.000 0.269 150 E C 0.068 176.752 176.600 0.139 0.000 1.018 150 E CA -0.659 55.848 56.400 0.178 0.000 0.873 150 E CB 1.255 30.992 29.700 0.061 0.000 1.134 150 E HN 0.384 nan 8.360 nan 0.000 0.403 151 Q N 1.351 121.066 119.800 -0.142 0.000 2.395 151 Q HA -0.064 4.276 4.340 0.000 0.000 0.271 151 Q C -0.819 175.052 176.000 -0.215 0.000 1.026 151 Q CA 0.476 55.925 55.803 -0.590 0.000 0.900 151 Q CB 0.626 28.908 28.738 -0.760 0.000 1.266 151 Q HN 0.417 nan 8.270 nan 0.000 0.430 152 D N 2.696 122.988 120.400 -0.181 0.000 2.458 152 D HA 0.295 4.936 4.640 0.000 0.000 0.258 152 D C -0.220 175.988 176.300 -0.154 0.000 1.134 152 D CA -0.087 53.840 54.000 -0.121 0.000 0.915 152 D CB 0.387 41.133 40.800 -0.092 0.000 1.028 152 D HN 0.718 nan 8.370 nan 0.000 0.508 153 G N 1.424 110.175 108.800 -0.081 0.000 2.485 153 G HA2 0.363 4.323 3.960 0.000 0.000 0.260 153 G HA3 0.363 4.323 3.960 0.000 0.000 0.260 153 G C -0.269 174.540 174.900 -0.152 0.000 1.459 153 G CA -0.103 45.019 45.100 0.036 0.000 1.060 153 G HN 0.342 nan 8.290 nan 0.000 0.546 165 E N -0.397 119.787 120.200 -0.027 0.000 2.094 165 E HA 0.277 4.627 4.350 0.000 0.000 0.254 165 E C 1.692 178.282 176.600 -0.017 0.000 1.086 165 E CA 0.711 57.098 56.400 -0.023 0.000 1.741 165 E CB -0.493 29.197 29.700 -0.016 0.000 3.572 165 E HN 0.150 nan 8.360 nan 0.000 0.995 166 I N 2.130 122.689 120.570 -0.017 0.000 2.087 166 I HA -0.342 3.828 4.170 0.000 0.000 0.240 166 I C 2.388 178.493 176.117 -0.020 0.000 1.054 166 I CA 2.587 63.874 61.300 -0.021 0.000 1.311 166 I CB -0.669 37.321 38.000 -0.017 0.000 1.024 166 I HN 0.471 nan 8.210 nan 0.000 0.402 167 D N 0.645 121.035 120.400 -0.015 0.000 2.263 167 D HA -0.161 4.479 4.640 0.000 0.000 0.208 167 D C 1.986 178.279 176.300 -0.011 0.000 0.971 167 D CA 1.118 55.111 54.000 -0.012 0.000 0.867 167 D CB -0.363 40.431 40.800 -0.011 0.000 0.929 167 D HN 0.233 nan 8.370 nan 0.000 0.492 168 K N -0.472 119.921 120.400 -0.012 0.000 2.296 168 K HA 0.182 4.502 4.320 0.000 0.000 0.200 168 K C 0.838 177.435 176.600 -0.005 0.000 1.048 168 K CA -0.095 56.187 56.287 -0.008 0.000 0.966 168 K CB -0.084 32.411 32.500 -0.008 0.000 0.754 168 K HN 0.472 nan 8.250 nan 0.000 0.466 169 I N 2.480 123.043 120.570 -0.012 0.000 2.436 169 I HA -0.018 4.152 4.170 0.000 0.000 0.289 169 I C 0.349 176.460 176.117 -0.009 0.000 1.083 169 I CA -0.117 61.175 61.300 -0.014 0.000 1.372 169 I CB 0.409 38.387 38.000 -0.037 0.000 1.408 169 I HN -0.141 nan 8.210 nan 0.000 0.516 170 K N 3.397 123.797 120.400 0.001 0.000 2.098 170 K HA 0.154 4.474 4.320 0.000 0.000 0.257 170 K C 1.230 177.836 176.600 0.009 0.000 0.999 170 K CA -0.174 56.116 56.287 0.006 0.000 0.924 170 K CB 1.118 33.625 32.500 0.012 0.000 1.028 170 K HN 0.654 nan 8.250 nan 0.000 0.466 171 S N 0.830 116.537 115.700 0.012 0.000 2.423 171 S HA -0.164 4.306 4.470 0.000 0.000 0.231 171 S C 1.626 176.243 174.600 0.029 0.000 1.014 171 S CA 1.355 59.565 58.200 0.017 0.000 0.965 171 S CB -0.305 62.904 63.200 0.015 0.000 0.785 171 S HN 0.711 nan 8.310 nan 0.000 0.495 172 E N 2.557 122.774 120.200 0.029 0.000 2.153 172 E HA 0.043 4.393 4.350 0.000 0.000 0.194 172 E C 1.944 178.576 176.600 0.052 0.000 0.988 172 E CA 1.227 57.649 56.400 0.037 0.000 0.811 172 E CB -0.995 28.723 29.700 0.031 0.000 0.746 172 E HN 0.590 nan 8.360 nan 0.000 0.466 173 A N 1.221 124.070 122.820 0.049 0.000 1.877 173 A HA -0.053 4.267 4.320 0.000 0.000 0.216 173 A C 2.326 179.968 177.584 0.097 0.000 1.186 173 A CA 1.498 53.575 52.037 0.067 0.000 0.620 173 A CB -0.765 18.261 19.000 0.042 0.000 0.822 173 A HN 0.302 nan 8.150 nan 0.000 0.443 174 L N -0.931 120.330 121.223 0.063 0.000 2.156 174 L HA -0.152 4.188 4.340 0.000 0.000 0.208 174 L C 2.532 179.501 176.870 0.166 0.000 1.095 174 L CA 1.332 56.223 54.840 0.084 0.000 0.770 174 L CB -0.525 41.543 42.059 0.016 0.000 0.914 174 L HN 0.446 nan 8.230 nan 0.000 0.439 175 E N 0.086 120.351 120.200 0.108 0.000 2.051 175 E HA -0.284 4.066 4.350 0.000 0.000 0.192 175 E C 2.075 178.735 176.600 0.100 0.000 0.991 175 E CA 1.446 57.902 56.400 0.093 0.000 0.799 175 E CB -0.015 29.721 29.700 0.059 0.000 0.748 175 E HN 0.443 nan 8.360 nan 0.000 0.449 176 E N 0.327 120.589 120.200 0.104 0.000 2.077 176 E HA -0.221 4.129 4.350 0.000 0.000 0.193 176 E C 1.884 178.554 176.600 0.116 0.000 0.989 176 E CA 0.862 57.317 56.400 0.091 0.000 0.800 176 E CB -0.184 29.566 29.700 0.083 0.000 0.746 176 E HN 0.231 nan 8.360 nan 0.000 0.452 177 F N 1.318 121.283 119.950 0.025 0.000 2.091 177 F HA -0.274 4.253 4.527 0.000 0.000 0.299 177 F C 2.102 177.918 175.800 0.027 0.000 1.103 177 F CA 2.076 60.092 58.000 0.027 0.000 1.228 177 F CB -0.580 38.433 39.000 0.023 0.000 0.984 177 F HN 0.126 nan 8.300 nan 0.000 0.477 178 A N 0.174 123.067 122.820 0.121 0.000 1.902 178 A HA -0.223 4.097 4.320 0.000 0.000 0.217 178 A C 2.227 179.773 177.584 -0.064 0.000 1.181 178 A CA 2.044 54.088 52.037 0.012 0.000 0.623 178 A CB -0.722 18.340 19.000 0.104 0.000 0.818 178 A HN 0.514 nan 8.150 nan 0.000 0.443 179 K N -0.774 119.612 120.400 -0.024 0.000 2.057 179 K HA -0.079 4.241 4.320 0.000 0.000 0.206 179 K C 2.366 178.928 176.600 -0.064 0.000 1.050 179 K CA 1.326 57.595 56.287 -0.030 0.000 0.935 179 K CB -0.183 32.313 32.500 -0.006 0.000 0.715 179 K HN 0.360 nan 8.250 nan 0.000 0.439 180 R N 0.617 121.066 120.500 -0.086 0.000 2.073 180 R HA -0.126 4.214 4.340 0.000 0.000 0.234 180 R C 2.487 178.700 176.300 -0.145 0.000 1.134 180 R CA 1.537 57.574 56.100 -0.106 0.000 0.952 180 R CB -0.221 30.029 30.300 -0.083 0.000 0.850 180 R HN 0.160 nan 8.270 nan 0.000 0.433 181 R N 0.735 121.086 120.500 -0.249 0.000 2.081 181 R HA -0.080 4.260 4.340 0.000 0.000 0.235 181 R C 1.365 177.623 176.300 -0.070 0.000 1.131 181 R CA 1.672 57.639 56.100 -0.221 0.000 0.960 181 R CB -0.080 29.931 30.300 -0.481 0.000 0.856 181 R HN 0.204 nan 8.270 nan 0.000 0.436 182 N N 0.436 119.090 118.700 -0.076 0.000 2.336 182 N HA 0.007 4.747 4.740 0.000 0.000 0.189 182 N C -0.390 175.116 175.510 -0.007 0.000 1.113 182 N CA 0.086 53.123 53.050 -0.023 0.000 0.858 182 N CB 0.427 38.901 38.487 -0.022 0.000 0.970 182 N HN 0.100 nan 8.380 nan 0.000 0.471 183 R N 0.499 120.983 120.500 -0.026 0.000 3.405 183 R HA -0.119 4.221 4.340 0.000 0.000 0.258 183 R C 1.410 177.700 176.300 -0.017 0.000 1.030 183 R CA 0.308 56.390 56.100 -0.029 0.000 0.691 183 R CB -2.758 27.534 30.300 -0.014 0.000 1.093 183 R HN 0.233 nan 8.270 nan 0.000 0.448 184 V N -2.537 117.367 119.914 -0.018 0.000 2.407 184 V HA -0.167 3.953 4.120 0.000 0.000 0.248 184 V C 1.258 177.347 176.094 -0.009 0.000 1.055 184 V CA 1.399 63.693 62.300 -0.009 0.000 1.049 184 V CB -0.424 31.395 31.823 -0.006 0.000 0.662 184 V HN 0.386 nan 8.190 nan 0.000 0.455 185 N N 2.057 120.748 118.700 -0.014 0.000 2.365 185 N HA 0.192 4.932 4.740 0.000 0.000 0.265 185 N C 0.136 175.639 175.510 -0.012 0.000 1.288 185 N CA 0.949 53.991 53.050 -0.014 0.000 0.869 185 N CB 0.344 38.819 38.487 -0.019 0.000 1.071 185 N HN 0.700 nan 8.380 nan 0.000 0.480 186 K N 2.846 123.241 120.400 -0.009 0.000 2.166 186 K HA 0.081 4.401 4.320 0.000 0.000 0.273 186 K C -0.001 176.593 176.600 -0.010 0.000 1.095 186 K CA -0.327 55.956 56.287 -0.008 0.000 0.985 186 K CB -0.997 31.500 32.500 -0.005 0.000 1.172 186 K HN 0.739 nan 8.250 nan 0.000 0.401 187 N N 3.004 121.697 118.700 -0.012 0.000 2.356 187 N HA -0.042 4.698 4.740 0.000 0.000 0.252 187 N C 0.337 175.840 175.510 -0.010 0.000 1.241 187 N CA 0.311 53.353 53.050 -0.014 0.000 0.861 187 N CB 0.652 39.129 38.487 -0.015 0.000 1.075 187 N HN 0.855 nan 8.380 nan 0.000 0.461 188 D N 0.000 120.394 120.400 -0.011 0.000 6.856 188 D HA 0.000 4.640 4.640 0.000 0.000 0.175 188 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 188 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683