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 2gd5_1_B DATA FIRST_RESID 5 DATA SEQUENCE GAXAEKPPKE LVNEWSLKIR KEXRVVDRQI RDIQREEEKV KRSVKDAAKK DATA SEQUENCE GQKDVCIVLA KEXIRSRKAV SKLYASKAHX NSVLXGXKNQ LAVLRVAGSL DATA SEQUENCE QKSTEVXKAX QSLVKIPEIQ ATXRELSKEX XKAGIIXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXAEXE IDRILFEITA GALGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.905 174.900 0.009 0.000 0.946 5 G CA 0.000 45.105 45.100 0.008 0.000 0.502 9 E N 0.487 120.689 120.200 0.003 0.000 3.554 9 E HA 0.192 4.542 4.350 -0.000 0.000 0.286 9 E C -0.868 175.730 176.600 -0.002 0.000 1.173 9 E CA -0.411 55.989 56.400 -0.000 0.000 1.117 9 E CB 0.072 29.772 29.700 -0.001 0.000 1.323 9 E HN 0.539 nan 8.360 nan 0.000 0.394 10 K N 0.918 121.317 120.400 -0.002 0.000 2.107 10 K HA 0.408 4.727 4.320 -0.000 0.000 0.251 10 K C -2.328 174.263 176.600 -0.016 0.000 1.012 10 K CA -1.674 54.611 56.287 -0.003 0.000 0.920 10 K CB 0.191 32.692 32.500 0.002 0.000 1.033 10 K HN 0.174 nan 8.250 nan 0.000 0.478 11 P HA 0.244 nan 4.420 nan 0.000 0.275 11 P C -2.422 174.844 177.300 -0.055 0.000 1.227 11 P CA -1.153 61.916 63.100 -0.050 0.000 0.781 11 P CB -0.140 31.514 31.700 -0.078 0.000 0.906 12 P HA 0.049 nan 4.420 nan 0.000 0.271 12 P C -0.024 177.225 177.300 -0.085 0.000 1.244 12 P CA -0.228 62.841 63.100 -0.052 0.000 0.793 12 P CB 0.239 31.912 31.700 -0.046 0.000 0.984 13 K N 1.374 121.731 120.400 -0.071 0.000 3.271 13 K HA -0.109 4.211 4.320 -0.000 0.000 0.281 13 K C 0.598 177.110 176.600 -0.146 0.000 1.000 13 K CA 0.677 56.904 56.287 -0.100 0.000 1.087 13 K CB -1.138 31.337 32.500 -0.041 0.000 1.214 13 K HN 0.631 nan 8.250 nan 0.000 0.313 14 E N -0.756 119.330 120.200 -0.191 0.000 2.526 14 E HA 0.020 4.370 4.350 -0.000 0.000 0.208 14 E C 1.013 177.390 176.600 -0.372 0.000 0.997 14 E CA -0.245 56.029 56.400 -0.211 0.000 0.961 14 E CB 0.011 29.624 29.700 -0.146 0.000 1.030 14 E HN 0.009 nan 8.360 nan 0.000 0.483 15 L N 0.837 121.752 121.223 -0.513 0.000 2.197 15 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 15 L C 2.145 178.105 176.870 -1.517 0.000 1.095 15 L CA 1.147 55.375 54.840 -1.020 0.000 0.764 15 L CB -0.549 40.889 42.059 -1.035 0.000 0.897 15 L HN 0.192 nan 8.230 nan 0.000 0.436 16 V N -0.616 118.797 119.914 -0.835 0.000 2.323 16 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 16 V C 2.263 178.234 176.094 -0.206 0.000 1.041 16 V CA 1.550 63.622 62.300 -0.380 0.000 1.025 16 V CB -0.593 31.184 31.823 -0.077 0.000 0.656 16 V HN 0.482 nan 8.190 nan 0.000 0.451 17 N N 0.219 118.797 118.700 -0.203 0.000 2.120 17 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 17 N C 1.880 177.324 175.510 -0.111 0.000 1.024 17 N CA 1.766 54.749 53.050 -0.111 0.000 0.852 17 N CB -0.250 38.182 38.487 -0.092 0.000 1.003 17 N HN 0.723 nan 8.380 nan 0.000 0.424 18 E N 0.237 120.302 120.200 -0.224 0.000 2.023 18 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 18 E C 1.504 178.094 176.600 -0.016 0.000 1.003 18 E CA 1.221 57.521 56.400 -0.166 0.000 0.809 18 E CB -0.141 29.397 29.700 -0.270 0.000 0.755 18 E HN 0.323 nan 8.360 nan 0.000 0.449 19 W N 0.879 122.182 121.300 0.005 0.000 2.350 19 W HA -0.070 4.590 4.660 -0.000 0.000 0.289 19 W C 2.490 179.014 176.519 0.008 0.000 1.215 19 W CA 0.925 58.273 57.345 0.006 0.000 1.236 19 W CB -1.212 28.252 29.460 0.006 0.000 1.130 19 W HN 0.155 nan 8.180 nan 0.000 0.541 20 S N 0.976 116.799 115.700 0.204 0.000 2.356 20 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 20 S C 2.035 176.689 174.600 0.091 0.000 1.032 20 S CA 1.270 59.547 58.200 0.127 0.000 1.005 20 S CB -0.735 62.510 63.200 0.076 0.000 0.867 20 S HN 0.157 nan 8.310 nan 0.000 0.449 21 L N 1.354 122.616 121.223 0.066 0.000 1.990 21 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 21 L C 2.517 179.424 176.870 0.062 0.000 1.072 21 L CA 1.507 56.376 54.840 0.049 0.000 0.755 21 L CB -0.579 41.497 42.059 0.027 0.000 0.889 21 L HN 0.287 nan 8.230 nan 0.000 0.432 22 K N -0.225 120.228 120.400 0.088 0.000 2.032 22 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 22 K C 2.049 178.692 176.600 0.072 0.000 1.048 22 K CA 1.221 57.559 56.287 0.084 0.000 0.927 22 K CB -0.240 32.328 32.500 0.113 0.000 0.712 22 K HN 0.172 nan 8.250 nan 0.000 0.441 23 I N 1.272 121.894 120.570 0.087 0.000 2.264 23 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 23 I C 2.455 178.605 176.117 0.054 0.000 1.111 23 I CA 1.367 62.707 61.300 0.067 0.000 1.382 23 I CB -0.735 37.312 38.000 0.078 0.000 1.060 23 I HN 0.140 nan 8.210 nan 0.000 0.418 24 R N 1.545 122.077 120.500 0.054 0.000 2.066 24 R HA -0.165 4.174 4.340 -0.000 0.000 0.232 24 R C 2.308 178.628 176.300 0.034 0.000 1.131 24 R CA 1.678 57.803 56.100 0.042 0.000 0.955 24 R CB -0.556 29.767 30.300 0.040 0.000 0.851 24 R HN 0.289 nan 8.270 nan 0.000 0.432 25 K N 0.556 120.976 120.400 0.034 0.000 2.015 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.216 25 K C 0.173 176.786 176.600 0.022 0.000 1.052 25 K CA 1.473 57.775 56.287 0.026 0.000 0.937 25 K CB -0.296 32.221 32.500 0.028 0.000 0.719 25 K HN 0.145 nan 8.250 nan 0.000 0.446 29 V N 1.621 121.533 119.914 -0.003 0.000 2.219 29 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 29 V C 2.259 178.339 176.094 -0.024 0.000 1.053 29 V CA 2.531 64.825 62.300 -0.010 0.000 1.009 29 V CB -0.449 31.370 31.823 -0.005 0.000 0.636 29 V HN 0.123 nan 8.190 nan 0.000 0.445 30 V N 0.166 120.064 119.914 -0.027 0.000 2.250 30 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 30 V C 2.344 178.388 176.094 -0.082 0.000 1.060 30 V CA 2.509 64.776 62.300 -0.055 0.000 1.030 30 V CB -0.797 30.997 31.823 -0.049 0.000 0.643 30 V HN 0.632 nan 8.190 nan 0.000 0.445 31 D N -0.652 119.712 120.400 -0.059 0.000 2.126 31 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 31 D C 2.310 178.574 176.300 -0.060 0.000 1.001 31 D CA 1.764 55.728 54.000 -0.060 0.000 0.841 31 D CB -0.373 40.416 40.800 -0.018 0.000 0.949 31 D HN 0.318 nan 8.370 nan 0.000 0.446 32 R N 0.899 121.375 120.500 -0.040 0.000 2.112 32 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 32 R C 2.186 178.460 176.300 -0.044 0.000 1.137 32 R CA 1.810 57.891 56.100 -0.033 0.000 0.944 32 R CB -0.319 29.968 30.300 -0.022 0.000 0.857 32 R HN 0.338 nan 8.270 nan 0.000 0.435 33 Q N -0.091 119.677 119.800 -0.054 0.000 2.124 33 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 33 Q C 2.312 178.263 176.000 -0.082 0.000 0.977 33 Q CA 1.709 57.476 55.803 -0.059 0.000 0.850 33 Q CB -0.126 28.578 28.738 -0.057 0.000 0.901 33 Q HN 0.446 nan 8.270 nan 0.000 0.429 34 I N 0.371 120.865 120.570 -0.127 0.000 2.113 34 I HA -0.312 3.858 4.170 -0.000 0.000 0.238 34 I C 2.648 178.709 176.117 -0.094 0.000 1.070 34 I CA 1.187 62.386 61.300 -0.168 0.000 1.332 34 I CB -0.320 37.482 38.000 -0.330 0.000 1.044 34 I HN 0.166 nan 8.210 nan 0.000 0.402 35 R N 0.936 121.395 120.500 -0.069 0.000 2.112 35 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 35 R C 1.963 178.248 176.300 -0.027 0.000 1.137 35 R CA 2.488 58.568 56.100 -0.033 0.000 0.944 35 R CB -0.306 29.980 30.300 -0.023 0.000 0.857 35 R HN 0.362 nan 8.270 nan 0.000 0.435 36 D N 0.171 120.553 120.400 -0.030 0.000 2.104 36 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 36 D C 1.952 178.240 176.300 -0.021 0.000 0.994 36 D CA 1.436 55.422 54.000 -0.022 0.000 0.830 36 D CB -0.301 40.486 40.800 -0.021 0.000 0.959 36 D HN 0.343 nan 8.370 nan 0.000 0.452 37 I N 1.046 121.599 120.570 -0.029 0.000 2.208 37 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 37 I C 2.513 178.621 176.117 -0.014 0.000 1.097 37 I CA 1.013 62.299 61.300 -0.023 0.000 1.363 37 I CB -0.251 37.730 38.000 -0.031 0.000 1.051 37 I HN 0.011 nan 8.210 nan 0.000 0.413 38 Q N 0.485 120.276 119.800 -0.014 0.000 2.030 38 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 38 Q C 2.331 178.332 176.000 0.001 0.000 0.986 38 Q CA 1.689 57.492 55.803 -0.000 0.000 0.843 38 Q CB -0.572 28.169 28.738 0.005 0.000 0.904 38 Q HN 0.482 nan 8.270 nan 0.000 0.420 39 R N 0.511 121.009 120.500 -0.003 0.000 2.117 39 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 39 R C 2.051 178.351 176.300 -0.001 0.000 1.143 39 R CA 1.617 57.716 56.100 -0.001 0.000 0.968 39 R CB -0.002 30.296 30.300 -0.003 0.000 0.863 39 R HN 0.129 nan 8.270 nan 0.000 0.444 40 E N 0.446 120.644 120.200 -0.003 0.000 2.216 40 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 40 E C 1.319 177.919 176.600 -0.000 0.000 0.988 40 E CA 1.239 57.638 56.400 -0.003 0.000 0.834 40 E CB 0.159 29.856 29.700 -0.005 0.000 0.772 40 E HN 0.379 nan 8.360 nan 0.000 0.479 41 E N 0.212 120.412 120.200 0.001 0.000 2.150 41 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 41 E C 1.864 178.467 176.600 0.005 0.000 0.985 41 E CA 1.061 57.463 56.400 0.004 0.000 0.814 41 E CB -0.051 29.654 29.700 0.007 0.000 0.752 41 E HN 0.399 nan 8.360 nan 0.000 0.466 42 E N 1.095 121.298 120.200 0.005 0.000 2.070 42 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 42 E C 1.971 178.573 176.600 0.003 0.000 1.004 42 E CA 1.380 57.783 56.400 0.005 0.000 0.805 42 E CB 0.005 29.707 29.700 0.004 0.000 0.744 42 E HN 0.145 nan 8.360 nan 0.000 0.451 43 K N 0.353 120.754 120.400 0.002 0.000 1.985 43 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 43 K C 2.229 178.830 176.600 0.002 0.000 1.047 43 K CA 1.340 57.628 56.287 0.002 0.000 0.932 43 K CB -0.362 32.138 32.500 0.001 0.000 0.716 43 K HN -0.046 nan 8.250 nan 0.000 0.439 44 V N 2.469 122.384 119.914 0.002 0.000 2.370 44 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 44 V C 2.408 178.503 176.094 0.003 0.000 1.068 44 V CA 1.946 64.247 62.300 0.002 0.000 1.061 44 V CB -0.576 31.248 31.823 0.002 0.000 0.656 44 V HN 0.388 nan 8.190 nan 0.000 0.455 45 K N 0.401 120.803 120.400 0.003 0.000 1.978 45 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 45 K C 2.395 178.997 176.600 0.003 0.000 1.049 45 K CA 1.930 58.219 56.287 0.004 0.000 0.939 45 K CB -0.249 32.254 32.500 0.005 0.000 0.721 45 K HN 0.386 nan 8.250 nan 0.000 0.441 46 R N 0.535 121.036 120.500 0.003 0.000 2.113 46 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 46 R C 2.569 178.870 176.300 0.002 0.000 1.142 46 R CA 2.059 58.161 56.100 0.002 0.000 0.953 46 R CB -0.613 29.689 30.300 0.002 0.000 0.860 46 R HN 0.221 nan 8.270 nan 0.000 0.438 47 S N 0.543 116.244 115.700 0.002 0.000 2.359 47 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 47 S C 2.202 176.803 174.600 0.002 0.000 1.039 47 S CA 1.595 59.796 58.200 0.002 0.000 1.042 47 S CB -0.342 62.859 63.200 0.001 0.000 0.915 47 S HN 0.104 nan 8.310 nan 0.000 0.439 48 V N 2.234 122.149 119.914 0.002 0.000 2.332 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 48 V C 2.334 178.429 176.094 0.002 0.000 1.055 48 V CA 1.644 63.945 62.300 0.002 0.000 1.038 48 V CB -0.661 31.163 31.823 0.003 0.000 0.651 48 V HN 0.425 nan 8.190 nan 0.000 0.450 49 K N -0.101 120.300 120.400 0.002 0.000 1.977 49 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 49 K C 2.002 178.603 176.600 0.002 0.000 1.051 49 K CA 2.001 58.289 56.287 0.002 0.000 0.953 49 K CB -0.622 31.879 32.500 0.002 0.000 0.727 49 K HN 0.477 nan 8.250 nan 0.000 0.445 50 D N 0.503 120.904 120.400 0.002 0.000 2.157 50 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 50 D C 1.815 178.116 176.300 0.001 0.000 1.004 50 D CA 1.768 55.769 54.000 0.001 0.000 0.854 50 D CB -0.136 40.665 40.800 0.001 0.000 0.936 50 D HN 0.312 nan 8.370 nan 0.000 0.446 51 A N 0.918 123.739 122.820 0.001 0.000 2.015 51 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 51 A C 2.298 179.882 177.584 0.001 0.000 1.163 51 A CA 1.872 53.909 52.037 0.001 0.000 0.646 51 A CB -0.357 18.644 19.000 0.001 0.000 0.806 51 A HN 0.273 nan 8.150 nan 0.000 0.448 52 A N -0.010 122.811 122.820 0.001 0.000 1.854 52 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 52 A C 2.079 179.663 177.584 0.001 0.000 1.192 52 A CA 1.570 53.608 52.037 0.001 0.000 0.611 52 A CB -0.458 18.543 19.000 0.001 0.000 0.832 52 A HN 0.449 nan 8.150 nan 0.000 0.442 53 K N -0.154 120.247 120.400 0.001 0.000 2.160 53 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 53 K C 1.368 177.968 176.600 0.001 0.000 1.047 53 K CA 1.679 57.967 56.287 0.001 0.000 0.930 53 K CB -0.154 32.346 32.500 0.001 0.000 0.720 53 K HN 0.386 nan 8.250 nan 0.000 0.450 54 K N -0.652 119.749 120.400 0.001 0.000 2.417 54 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 54 K C 0.745 177.345 176.600 0.001 0.000 1.023 54 K CA 0.426 56.714 56.287 0.001 0.000 1.122 54 K CB 0.757 33.258 32.500 0.001 0.000 0.850 54 K HN 0.330 nan 8.250 nan 0.000 0.521 55 G N 1.845 110.645 108.800 0.001 0.000 2.168 55 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 55 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 55 G C -0.019 174.881 174.900 0.001 0.000 0.977 55 G CA 0.046 45.147 45.100 0.001 0.000 0.659 55 G HN 0.430 nan 8.290 nan 0.000 0.533 56 Q N 0.497 120.297 119.800 0.001 0.000 2.962 56 Q HA 0.272 4.611 4.340 -0.000 0.000 0.251 56 Q C 1.866 177.866 176.000 0.001 0.000 1.380 56 Q CA 0.050 55.854 55.803 0.001 0.000 0.926 56 Q CB 0.154 28.892 28.738 0.001 0.000 1.704 56 Q HN 0.536 nan 8.270 nan 0.000 0.563 57 K N 0.882 121.283 120.400 0.001 0.000 2.020 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 57 K C 0.900 177.501 176.600 0.001 0.000 1.050 57 K CA 1.540 57.828 56.287 0.001 0.000 0.929 57 K CB 0.029 32.530 32.500 0.001 0.000 0.714 57 K HN 0.533 nan 8.250 nan 0.000 0.443 58 D N 0.688 121.088 120.400 0.001 0.000 2.228 58 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 58 D C 1.965 178.266 176.300 0.001 0.000 0.988 58 D CA 1.033 55.033 54.000 0.001 0.000 0.864 58 D CB -0.029 40.771 40.800 0.001 0.000 0.928 58 D HN 0.036 nan 8.370 nan 0.000 0.469 59 V N 0.555 120.469 119.914 0.001 0.000 2.446 59 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 59 V C 2.754 178.849 176.094 0.001 0.000 1.039 59 V CA 0.779 63.079 62.300 0.001 0.000 1.045 59 V CB -0.367 31.457 31.823 0.001 0.000 0.681 59 V HN 0.266 nan 8.190 nan 0.000 0.459 60 C N 0.208 119.508 119.300 0.001 0.000 2.393 60 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 60 C C 2.608 177.599 174.990 0.002 0.000 1.215 60 C CA 1.261 60.280 59.018 0.002 0.000 1.743 60 C CB -0.950 26.791 27.740 0.002 0.000 2.044 60 C HN 0.507 nan 8.230 nan 0.000 0.464 61 I N 0.343 120.914 120.570 0.002 0.000 2.113 61 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 61 I C 2.395 178.513 176.117 0.002 0.000 1.057 61 I CA 1.942 63.243 61.300 0.002 0.000 1.314 61 I CB -0.672 37.329 38.000 0.002 0.000 1.022 61 I HN 0.212 nan 8.210 nan 0.000 0.408 62 V N 0.667 120.582 119.914 0.002 0.000 2.379 62 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 62 V C 2.332 178.427 176.094 0.002 0.000 1.044 62 V CA 1.373 63.674 62.300 0.002 0.000 1.036 62 V CB -0.389 31.434 31.823 0.001 0.000 0.664 62 V HN 0.358 nan 8.190 nan 0.000 0.453 63 L N 0.165 121.389 121.223 0.002 0.000 2.129 63 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 63 L C 2.699 179.571 176.870 0.003 0.000 1.087 63 L CA 1.451 56.292 54.840 0.002 0.000 0.757 63 L CB -0.766 41.294 42.059 0.002 0.000 0.896 63 L HN 0.393 nan 8.230 nan 0.000 0.434 64 A N 0.369 123.190 122.820 0.003 0.000 1.851 64 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 64 A C 2.281 179.867 177.584 0.004 0.000 1.195 64 A CA 1.785 53.824 52.037 0.003 0.000 0.622 64 A CB -0.427 18.575 19.000 0.003 0.000 0.831 64 A HN 0.321 nan 8.150 nan 0.000 0.444 65 K N -0.121 120.280 120.400 0.003 0.000 2.218 65 K HA -0.148 4.171 4.320 -0.000 0.000 0.205 65 K C 1.099 177.701 176.600 0.003 0.000 1.046 65 K CA 1.071 57.360 56.287 0.003 0.000 0.933 65 K CB -0.164 32.337 32.500 0.003 0.000 0.728 65 K HN 0.586 nan 8.250 nan 0.000 0.454 69 R N 2.193 122.697 120.500 0.006 0.000 2.096 69 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 69 R C 1.946 178.249 176.300 0.005 0.000 1.127 69 R CA 2.301 58.404 56.100 0.005 0.000 0.968 69 R CB -0.069 30.233 30.300 0.003 0.000 0.861 69 R HN 0.581 nan 8.270 nan 0.000 0.440 70 S N 0.532 116.234 115.700 0.004 0.000 2.351 70 S HA -0.136 4.333 4.470 -0.000 0.000 0.220 70 S C 1.830 176.436 174.600 0.008 0.000 1.035 70 S CA 1.240 59.441 58.200 0.003 0.000 1.031 70 S CB -0.303 62.899 63.200 0.004 0.000 0.928 70 S HN 0.408 nan 8.310 nan 0.000 0.433 71 R N 1.203 121.712 120.500 0.015 0.000 2.112 71 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 71 R C 2.411 178.728 176.300 0.029 0.000 1.137 71 R CA 1.644 57.759 56.100 0.026 0.000 0.944 71 R CB -0.372 29.943 30.300 0.024 0.000 0.857 71 R HN 0.386 nan 8.270 nan 0.000 0.435 72 K N -0.003 120.410 120.400 0.021 0.000 2.103 72 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 72 K C 2.144 178.754 176.600 0.018 0.000 1.048 72 K CA 1.350 57.650 56.287 0.022 0.000 0.930 72 K CB -0.177 32.333 32.500 0.016 0.000 0.716 72 K HN 0.202 nan 8.250 nan 0.000 0.444 73 A N 0.917 123.742 122.820 0.008 0.000 1.940 73 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 73 A C 2.334 179.908 177.584 -0.016 0.000 1.176 73 A CA 1.508 53.542 52.037 -0.005 0.000 0.631 73 A CB -0.510 18.483 19.000 -0.011 0.000 0.814 73 A HN 0.087 nan 8.150 nan 0.000 0.446 74 V N -1.027 118.882 119.914 -0.009 0.000 2.488 74 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 74 V C 2.681 178.798 176.094 0.038 0.000 1.046 74 V CA 1.903 64.183 62.300 -0.034 0.000 1.053 74 V CB -0.609 31.219 31.823 0.008 0.000 0.679 74 V HN 0.617 nan 8.190 nan 0.000 0.458 75 S N -0.024 115.727 115.700 0.086 0.000 2.398 75 S HA -0.326 4.144 4.470 -0.000 0.000 0.220 75 S C 2.145 176.793 174.600 0.081 0.000 1.038 75 S CA 2.399 60.666 58.200 0.113 0.000 1.080 75 S CB -0.365 62.875 63.200 0.067 0.000 1.039 75 S HN 0.550 nan 8.310 nan 0.000 0.419 76 K N 0.292 120.718 120.400 0.044 0.000 2.189 76 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 76 K C 2.053 178.669 176.600 0.026 0.000 1.046 76 K CA 1.562 57.871 56.287 0.036 0.000 0.928 76 K CB -0.302 32.214 32.500 0.026 0.000 0.720 76 K HN 0.381 nan 8.250 nan 0.000 0.458 77 L N -0.713 120.504 121.223 -0.011 0.000 1.973 77 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 77 L C 2.193 179.038 176.870 -0.042 0.000 1.073 77 L CA 1.550 56.351 54.840 -0.064 0.000 0.746 77 L CB -0.595 41.368 42.059 -0.160 0.000 0.891 77 L HN 0.241 nan 8.230 nan 0.000 0.433 78 Y N -0.210 120.076 120.300 -0.024 0.000 2.298 78 Y HA -0.345 4.205 4.550 0.000 0.000 0.287 78 Y C 2.500 178.352 175.900 -0.080 0.000 1.164 78 Y CA 0.674 58.749 58.100 -0.041 0.000 1.229 78 Y CB -0.383 38.054 38.460 -0.037 0.000 0.977 78 Y HN 0.264 nan 8.280 nan 0.000 0.538 79 A N -0.341 122.520 122.820 0.068 0.000 1.829 79 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 79 A C 2.401 179.876 177.584 -0.180 0.000 1.207 79 A CA 2.118 54.101 52.037 -0.091 0.000 0.622 79 A CB -1.410 17.576 19.000 -0.024 0.000 0.846 79 A HN 0.358 nan 8.150 nan 0.000 0.447 80 S N -0.520 115.187 115.700 0.012 0.000 2.408 80 S HA -0.311 4.159 4.470 -0.000 0.000 0.241 80 S C 2.056 176.687 174.600 0.053 0.000 1.080 80 S CA 2.198 60.466 58.200 0.113 0.000 1.109 80 S CB -0.395 62.855 63.200 0.085 0.000 0.966 80 S HN 0.621 nan 8.310 nan 0.000 0.449 81 K N 0.762 121.175 120.400 0.022 0.000 2.057 81 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 81 K C 2.292 178.906 176.600 0.023 0.000 1.049 81 K CA 1.127 57.437 56.287 0.039 0.000 0.931 81 K CB -0.374 32.167 32.500 0.069 0.000 0.714 81 K HN 0.319 nan 8.250 nan 0.000 0.440 82 A N 1.967 124.764 122.820 -0.038 0.000 1.859 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 82 A C 0.865 178.424 177.584 -0.041 0.000 1.198 82 A CA 1.255 53.243 52.037 -0.081 0.000 0.629 82 A CB -1.038 17.853 19.000 -0.181 0.000 0.830 82 A HN 0.434 nan 8.150 nan 0.000 0.446 86 S N 0.323 116.058 115.700 0.059 0.000 2.368 86 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 86 S C 1.792 176.422 174.600 0.050 0.000 1.030 86 S CA 1.795 60.030 58.200 0.058 0.000 0.999 86 S CB -0.189 63.061 63.200 0.083 0.000 0.844 86 S HN 0.132 nan 8.310 nan 0.000 0.459 87 V N 1.655 121.600 119.914 0.052 0.000 2.427 87 V HA 0.026 4.146 4.120 -0.000 0.000 0.248 87 V C 1.630 177.756 176.094 0.054 0.000 1.051 87 V CA 0.800 63.123 62.300 0.038 0.000 1.048 87 V CB -0.650 31.187 31.823 0.022 0.000 0.666 87 V HN 0.400 nan 8.190 nan 0.000 0.456 93 N N 1.020 119.746 118.700 0.043 0.000 2.084 93 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 93 N C 1.601 177.137 175.510 0.044 0.000 1.030 93 N CA 1.995 55.068 53.050 0.039 0.000 0.849 93 N CB 0.149 38.658 38.487 0.037 0.000 1.012 93 N HN 0.221 nan 8.380 nan 0.000 0.423 94 Q N 0.189 120.025 119.800 0.060 0.000 2.096 94 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 94 Q C 2.266 178.297 176.000 0.052 0.000 0.982 94 Q CA 0.967 56.811 55.803 0.068 0.000 0.850 94 Q CB -0.463 28.340 28.738 0.109 0.000 0.901 94 Q HN 0.511 nan 8.270 nan 0.000 0.422 95 L N 0.067 121.317 121.223 0.045 0.000 2.012 95 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 95 L C 2.520 179.404 176.870 0.024 0.000 1.073 95 L CA 1.157 56.013 54.840 0.027 0.000 0.748 95 L CB -0.767 41.305 42.059 0.021 0.000 0.891 95 L HN 0.148 nan 8.230 nan 0.000 0.431 96 A N 0.014 122.850 122.820 0.026 0.000 1.859 96 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 96 A C 2.283 179.881 177.584 0.023 0.000 1.198 96 A CA 2.348 54.398 52.037 0.022 0.000 0.629 96 A CB -1.129 17.884 19.000 0.023 0.000 0.830 96 A HN 0.214 nan 8.150 nan 0.000 0.446 97 V N -0.412 119.519 119.914 0.028 0.000 2.453 97 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 97 V C 2.514 178.625 176.094 0.028 0.000 1.068 97 V CA 2.076 64.393 62.300 0.029 0.000 1.070 97 V CB -0.775 31.069 31.823 0.033 0.000 0.664 97 V HN 0.529 nan 8.190 nan 0.000 0.461 98 L N -0.738 120.501 121.223 0.027 0.000 2.131 98 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 98 L C 2.755 179.635 176.870 0.018 0.000 1.087 98 L CA 1.104 55.957 54.840 0.023 0.000 0.767 98 L CB -0.489 41.580 42.059 0.017 0.000 0.917 98 L HN 0.171 nan 8.230 nan 0.000 0.441 99 R N -0.058 120.451 120.500 0.015 0.000 2.154 99 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 99 R C 1.893 178.201 176.300 0.013 0.000 1.155 99 R CA 2.278 58.385 56.100 0.012 0.000 0.979 99 R CB -0.195 30.112 30.300 0.011 0.000 0.869 99 R HN 0.460 nan 8.270 nan 0.000 0.452 100 V N -4.247 115.678 119.914 0.017 0.000 3.455 100 V HA 0.363 4.483 4.120 -0.000 0.000 0.250 100 V C 1.756 177.864 176.094 0.024 0.000 1.230 100 V CA 0.771 63.082 62.300 0.018 0.000 1.105 100 V CB 0.279 32.112 31.823 0.017 0.000 0.850 100 V HN 0.191 nan 8.190 nan 0.000 0.461 101 A N 1.008 123.845 122.820 0.029 0.000 1.922 101 A HA 0.574 4.894 4.320 -0.000 0.000 0.216 101 A C 1.984 179.591 177.584 0.039 0.000 1.370 101 A CA 1.324 53.384 52.037 0.039 0.000 0.627 101 A CB -0.771 18.253 19.000 0.040 0.000 1.060 101 A HN 1.877 nan 8.150 nan 0.000 0.487 102 G N -0.890 107.930 108.800 0.033 0.000 2.226 102 G HA2 0.202 4.162 3.960 -0.000 0.000 0.176 102 G HA3 0.202 4.162 3.960 -0.000 0.000 0.176 102 G C -0.041 174.880 174.900 0.035 0.000 1.042 102 G CA 0.554 45.673 45.100 0.030 0.000 0.732 102 G HN 1.993 nan 8.290 nan 0.000 0.494 103 S N -1.095 114.625 115.700 0.035 0.000 2.582 103 S HA 0.619 5.089 4.470 -0.000 0.000 0.296 103 S C -0.006 174.617 174.600 0.039 0.000 1.118 103 S CA -0.806 57.415 58.200 0.035 0.000 0.947 103 S CB 1.218 64.438 63.200 0.034 0.000 1.131 103 S HN 0.892 nan 8.310 nan 0.000 0.453 104 L N 2.066 123.318 121.223 0.049 0.000 2.356 104 L HA 0.348 4.687 4.340 -0.000 0.000 0.241 104 L C 0.588 177.488 176.870 0.050 0.000 1.242 104 L CA 0.292 55.172 54.840 0.066 0.000 0.820 104 L CB -0.118 42.005 42.059 0.106 0.000 1.124 104 L HN 1.003 nan 8.230 nan 0.000 0.584 105 Q N -1.285 118.545 119.800 0.051 0.000 2.829 105 Q HA 0.298 4.638 4.340 -0.000 0.000 0.296 105 Q C -1.271 174.745 176.000 0.027 0.000 0.893 105 Q CA -1.149 54.673 55.803 0.032 0.000 0.772 105 Q CB 0.894 29.647 28.738 0.024 0.000 1.489 105 Q HN 0.432 nan 8.270 nan 0.000 0.420 106 K N 0.305 120.713 120.400 0.014 0.000 2.274 106 K HA 0.380 4.700 4.320 -0.000 0.000 0.255 106 K C -0.576 176.028 176.600 0.006 0.000 1.005 106 K CA 0.236 56.526 56.287 0.005 0.000 0.864 106 K CB 0.349 32.848 32.500 -0.002 0.000 1.013 106 K HN 0.657 nan 8.250 nan 0.000 0.519 107 S N 0.118 115.815 115.700 -0.004 0.000 2.325 107 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 107 S C 0.213 174.806 174.600 -0.012 0.000 0.942 107 S CA -0.194 58.004 58.200 -0.003 0.000 1.070 107 S CB 0.294 63.495 63.200 0.002 0.000 1.232 107 S HN 0.785 nan 8.310 nan 0.000 0.405 108 T N 0.935 115.483 114.554 -0.009 0.000 3.098 108 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 108 T C 1.152 175.845 174.700 -0.012 0.000 1.145 108 T CA 0.913 63.005 62.100 -0.013 0.000 1.092 108 T CB -0.083 68.779 68.868 -0.009 0.000 0.908 108 T HN 0.507 nan 8.240 nan 0.000 0.526 109 E N 1.272 121.468 120.200 -0.006 0.000 2.045 109 E HA 0.121 4.471 4.350 -0.000 0.000 0.190 109 E C 1.695 178.291 176.600 -0.008 0.000 0.968 109 E CA 0.858 57.258 56.400 0.000 0.000 0.813 109 E CB -0.578 29.129 29.700 0.011 0.000 0.780 109 E HN 0.622 nan 8.360 nan 0.000 0.455 116 S N 0.594 116.174 115.700 -0.200 0.000 2.469 116 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 116 S C 1.498 175.966 174.600 -0.220 0.000 0.998 116 S CA 1.259 59.308 58.200 -0.252 0.000 0.957 116 S CB -0.052 62.854 63.200 -0.491 0.000 0.764 116 S HN 0.357 nan 8.310 nan 0.000 0.514 117 L N 2.029 123.141 121.223 -0.185 0.000 2.354 117 L HA 0.326 4.666 4.340 -0.000 0.000 0.212 117 L C 1.612 178.452 176.870 -0.051 0.000 1.091 117 L CA 0.675 55.461 54.840 -0.091 0.000 0.828 117 L CB -0.129 41.891 42.059 -0.064 0.000 0.973 117 L HN 0.438 nan 8.230 nan 0.000 0.461 118 V N -0.792 119.085 119.914 -0.062 0.000 3.299 118 V HA 0.095 4.215 4.120 -0.000 0.000 0.369 118 V C 0.795 176.869 176.094 -0.034 0.000 1.245 118 V CA -0.670 61.603 62.300 -0.045 0.000 1.459 118 V CB -2.106 29.686 31.823 -0.051 0.000 1.203 118 V HN 0.339 nan 8.190 nan 0.000 0.451 119 K N 0.467 120.851 120.400 -0.025 0.000 2.136 119 K HA 0.375 4.695 4.320 -0.000 0.000 0.237 119 K C 0.622 177.216 176.600 -0.010 0.000 1.048 119 K CA 0.102 56.380 56.287 -0.015 0.000 0.880 119 K CB 0.847 33.345 32.500 -0.003 0.000 1.105 119 K HN 0.192 nan 8.250 nan 0.000 0.507 120 I N -0.882 119.683 120.570 -0.007 0.000 2.685 120 I HA 0.120 4.290 4.170 -0.000 0.000 0.251 120 I C -1.406 174.708 176.117 -0.004 0.000 1.102 120 I CA -0.775 60.521 61.300 -0.006 0.000 1.442 120 I CB -0.063 37.932 38.000 -0.007 0.000 1.194 120 I HN 0.499 nan 8.210 nan 0.000 0.448 121 P HA 0.131 nan 4.420 nan 0.000 0.257 121 P C -0.864 176.434 177.300 -0.003 0.000 1.269 121 P CA 0.974 64.072 63.100 -0.003 0.000 1.122 121 P CB -0.013 31.685 31.700 -0.002 0.000 1.285 122 E N 1.832 122.030 120.200 -0.004 0.000 5.901 122 E HA -0.078 4.272 4.350 -0.000 0.000 0.545 122 E C 0.139 176.737 176.600 -0.003 0.000 1.300 122 E CA -0.462 55.936 56.400 -0.004 0.000 2.982 122 E CB -0.780 28.918 29.700 -0.004 0.000 0.819 122 E HN 0.160 nan 8.360 nan 0.000 0.267 123 I N -0.247 120.322 120.570 -0.002 0.000 3.387 123 I HA 0.004 4.174 4.170 -0.000 0.000 0.298 123 I C 0.897 177.013 176.117 -0.001 0.000 1.311 123 I CA 0.519 61.819 61.300 -0.000 0.000 1.318 123 I CB -0.418 37.583 38.000 0.002 0.000 1.023 123 I HN 0.293 nan 8.210 nan 0.000 0.540 124 Q N 1.859 121.657 119.800 -0.003 0.000 2.263 124 Q HA 0.076 4.416 4.340 -0.000 0.000 0.175 124 Q C 1.572 177.567 176.000 -0.010 0.000 0.826 124 Q CA 0.740 56.540 55.803 -0.006 0.000 1.045 124 Q CB -0.290 28.444 28.738 -0.006 0.000 1.140 124 Q HN 0.726 nan 8.270 nan 0.000 0.461 125 A N -1.118 121.698 122.820 -0.007 0.000 2.044 125 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 125 A C 1.201 178.780 177.584 -0.009 0.000 1.169 125 A CA 0.649 52.681 52.037 -0.009 0.000 0.724 125 A CB -0.213 18.784 19.000 -0.005 0.000 0.840 125 A HN 0.493 nan 8.150 nan 0.000 0.463 129 E N 0.840 121.017 120.200 -0.038 0.000 2.075 129 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 129 E C 1.606 178.175 176.600 -0.051 0.000 0.969 129 E CA 0.409 56.793 56.400 -0.026 0.000 0.815 129 E CB 0.251 29.951 29.700 -0.001 0.000 0.776 129 E HN 0.209 nan 8.360 nan 0.000 0.457 130 L N 0.695 121.870 121.223 -0.079 0.000 1.971 130 L HA -0.234 4.105 4.340 -0.000 0.000 0.215 130 L C 2.766 179.468 176.870 -0.281 0.000 1.072 130 L CA 1.426 56.148 54.840 -0.197 0.000 0.758 130 L CB -0.735 41.204 42.059 -0.201 0.000 0.889 130 L HN 0.220 nan 8.230 nan 0.000 0.433 131 S N -0.148 115.432 115.700 -0.201 0.000 2.393 131 S HA -0.372 4.098 4.470 -0.000 0.000 0.235 131 S C 2.045 176.548 174.600 -0.162 0.000 1.061 131 S CA 2.470 60.562 58.200 -0.180 0.000 1.129 131 S CB -0.208 62.922 63.200 -0.116 0.000 1.011 131 S HN 0.326 nan 8.310 nan 0.000 0.436 132 K N 0.946 121.281 120.400 -0.108 0.000 1.991 132 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 132 K C 0.991 177.551 176.600 -0.067 0.000 1.049 132 K CA 1.356 57.601 56.287 -0.069 0.000 0.932 132 K CB -0.292 32.187 32.500 -0.035 0.000 0.717 132 K HN 0.542 nan 8.250 nan 0.000 0.441 137 A N 0.897 123.782 122.820 0.109 0.000 1.933 137 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 137 A C 1.344 178.985 177.584 0.096 0.000 1.175 137 A CA 2.108 54.241 52.037 0.159 0.000 0.628 137 A CB -0.579 18.631 19.000 0.350 0.000 0.814 137 A HN 0.851 nan 8.150 nan 0.000 0.444 138 G N -1.947 106.887 108.800 0.056 0.000 2.181 138 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.152 138 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.152 138 G C 0.430 175.345 174.900 0.025 0.000 1.026 138 G CA 0.218 45.336 45.100 0.030 0.000 0.699 138 G HN 0.419 nan 8.290 nan 0.000 0.497 139 I N -0.200 120.375 120.570 0.008 0.000 3.616 139 I HA 0.357 4.527 4.170 -0.000 0.000 0.296 139 I C 1.433 177.524 176.117 -0.044 0.000 1.226 139 I CA 0.735 62.028 61.300 -0.011 0.000 1.394 139 I CB 0.113 38.097 38.000 -0.027 0.000 1.171 139 I HN 0.470 nan 8.210 nan 0.000 0.442 165 I N 1.791 122.374 120.570 0.021 0.000 2.151 165 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 165 I C 1.554 177.698 176.117 0.045 0.000 1.080 165 I CA 2.018 63.336 61.300 0.030 0.000 1.339 165 I CB -1.452 36.563 38.000 0.025 0.000 1.039 165 I HN -0.012 nan 8.210 nan 0.000 0.409 166 D N 1.136 121.561 120.400 0.042 0.000 2.092 166 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 166 D C 2.389 178.742 176.300 0.088 0.000 0.994 166 D CA 1.889 55.927 54.000 0.064 0.000 0.828 166 D CB -0.327 40.498 40.800 0.043 0.000 0.963 166 D HN 0.472 nan 8.370 nan 0.000 0.450 167 R N 0.426 120.947 120.500 0.036 0.000 2.096 167 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 167 R C 2.454 178.808 176.300 0.090 0.000 1.127 167 R CA 0.805 56.913 56.100 0.013 0.000 0.968 167 R CB -0.232 30.050 30.300 -0.029 0.000 0.861 167 R HN 0.179 nan 8.270 nan 0.000 0.440 168 I N 0.562 121.178 120.570 0.076 0.000 2.202 168 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 168 I C 2.103 178.280 176.117 0.099 0.000 1.091 168 I CA 1.131 62.477 61.300 0.076 0.000 1.368 168 I CB -0.137 37.892 38.000 0.049 0.000 1.058 168 I HN 0.200 nan 8.210 nan 0.000 0.410 169 L N -0.570 120.714 121.223 0.102 0.000 2.083 169 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 169 L C 2.498 179.435 176.870 0.111 0.000 1.083 169 L CA 1.255 56.146 54.840 0.084 0.000 0.752 169 L CB -0.590 41.512 42.059 0.072 0.000 0.899 169 L HN 0.187 nan 8.230 nan 0.000 0.433 170 F N 1.090 121.042 119.950 0.004 0.000 2.113 170 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 170 F C 2.372 178.175 175.800 0.004 0.000 1.103 170 F CA 1.655 59.657 58.000 0.004 0.000 1.248 170 F CB -0.185 38.818 39.000 0.004 0.000 0.999 170 F HN 0.028 nan 8.300 nan 0.000 0.475 171 E N 0.460 120.877 120.200 0.361 0.000 2.033 171 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 171 E C 2.234 178.889 176.600 0.092 0.000 1.011 171 E CA 2.319 58.847 56.400 0.214 0.000 0.815 171 E CB -0.453 29.330 29.700 0.138 0.000 0.755 171 E HN 0.461 nan 8.360 nan 0.000 0.451 172 I N 0.624 121.231 120.570 0.062 0.000 2.493 172 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 172 I C 2.143 178.254 176.117 -0.010 0.000 1.160 172 I CA 1.330 62.645 61.300 0.024 0.000 1.445 172 I CB -0.174 37.840 38.000 0.023 0.000 1.086 172 I HN 0.196 nan 8.210 nan 0.000 0.433 173 T N -1.953 112.577 114.554 -0.041 0.000 3.174 173 T HA 0.578 4.928 4.350 -0.000 0.000 0.269 173 T C 0.851 175.458 174.700 -0.154 0.000 1.017 173 T CA 0.105 62.155 62.100 -0.083 0.000 0.899 173 T CB 0.368 69.187 68.868 -0.082 0.000 1.077 173 T HN 0.332 nan 8.240 nan 0.000 0.552 174 A N 0.480 123.201 122.820 -0.166 0.000 2.739 174 A HA 0.227 4.547 4.320 -0.000 0.000 0.296 174 A C 1.493 178.815 177.584 -0.436 0.000 1.488 174 A CA 0.652 52.565 52.037 -0.206 0.000 0.746 174 A CB -2.378 16.551 19.000 -0.118 0.000 1.047 174 A HN 2.270 nan 8.150 nan 0.000 0.477 175 G N -2.506 105.717 108.800 -0.963 0.000 2.323 175 G HA2 0.109 4.068 3.960 -0.000 0.000 0.292 175 G HA3 0.109 4.068 3.960 -0.000 0.000 0.292 175 G C 1.023 175.520 174.900 -0.671 0.000 1.040 175 G CA 1.182 45.302 45.100 -1.633 0.000 0.942 175 G HN 2.432 nan 8.290 nan 0.000 0.506 176 A N -1.040 121.534 122.820 -0.410 0.000 2.055 176 A HA 0.623 4.943 4.320 -0.000 0.000 0.205 176 A C 1.238 178.753 177.584 -0.115 0.000 1.235 176 A CA 0.708 52.626 52.037 -0.199 0.000 0.822 176 A CB 0.435 19.353 19.000 -0.136 0.000 0.903 176 A HN 0.740 nan 8.150 nan 0.000 0.473 177 L N 1.514 122.681 121.223 -0.093 0.000 2.504 177 L HA 0.384 4.724 4.340 -0.000 0.000 0.249 177 L C 1.083 177.990 176.870 0.062 0.000 1.120 177 L CA -0.840 53.995 54.840 -0.009 0.000 0.997 177 L CB 0.565 42.624 42.059 0.001 0.000 1.349 177 L HN 0.385 nan 8.230 nan 0.000 0.439 178 G N 1.784 110.648 108.800 0.106 0.000 2.518 178 G HA2 0.046 4.006 3.960 -0.000 0.000 0.284 178 G HA3 0.046 4.006 3.960 -0.000 0.000 0.284 178 G C 0.059 175.144 174.900 0.308 0.000 1.362 178 G CA -0.396 44.917 45.100 0.355 0.000 1.065 178 G HN 0.531 nan 8.290 nan 0.000 0.561 179 K N -0.741 119.825 120.400 0.275 0.000 2.106 179 K HA 0.691 5.011 4.320 -0.000 0.000 0.246 179 K C 0.241 176.873 176.600 0.053 0.000 0.987 179 K CA -0.458 55.881 56.287 0.087 0.000 0.904 179 K CB 1.364 33.820 32.500 -0.073 0.000 1.071 179 K HN 0.509 nan 8.250 nan 0.000 0.453 180 A N 0.000 122.834 122.820 0.024 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.048 52.037 0.018 0.000 0.836 180 A CB 0.000 19.007 19.000 0.012 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486