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 3c1l_1_A DATA FIRST_RESID 4 DATA SEQUENCE KISALDLXXG ELSEPTKAYF AKCEEKLGLV PNVLKAYAFD DKKLRAFTDI DATA SEQUENCE YNDLXLGESG LSKLDREXIA VAVSSINHCY YCLTAHGAAV RQLSGDPALG DATA SEQUENCE EXLVXNFRAA DLSPRQTAXL EFAVKLTEEP AKIVEADRAA LRKAGFSDRD DATA SEQUENCE IWDIASTAAF FNXSNRVAAA IDXRPNDEYH AXAR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.639 176.600 0.065 0.000 0.988 4 K CA 0.000 56.316 56.287 0.048 0.000 0.838 4 K CB 0.000 32.526 32.500 0.044 0.000 1.064 5 I N -1.308 119.300 120.570 0.063 0.000 3.419 5 I HA 0.306 4.476 4.170 0.000 0.000 0.286 5 I C 0.616 176.780 176.117 0.079 0.000 1.268 5 I CA 1.172 62.522 61.300 0.083 0.000 1.414 5 I CB 0.525 38.573 38.000 0.079 0.000 1.074 5 I HN 0.897 nan 8.210 nan 0.000 0.457 6 S N -0.448 115.283 115.700 0.051 0.000 2.703 6 S HA 0.736 5.207 4.470 0.000 0.000 0.273 6 S C 0.337 174.949 174.600 0.020 0.000 1.178 6 S CA -0.317 57.905 58.200 0.037 0.000 0.838 6 S CB 0.689 63.891 63.200 0.003 0.000 1.178 6 S HN 0.231 nan 8.310 nan 0.000 0.494 7 A N 0.045 122.870 122.820 0.009 0.000 2.251 7 A HA 0.514 4.835 4.320 0.000 0.000 0.209 7 A C 0.426 177.995 177.584 -0.026 0.000 1.187 7 A CA -0.097 51.939 52.037 -0.003 0.000 0.823 7 A CB -0.674 18.326 19.000 0.001 0.000 0.846 7 A HN 0.625 nan 8.150 nan 0.000 0.486 8 L N -0.115 121.082 121.223 -0.043 0.000 2.322 8 L HA 0.354 4.694 4.340 0.000 0.000 0.279 8 L C -0.782 176.041 176.870 -0.077 0.000 1.036 8 L CA -0.811 53.984 54.840 -0.075 0.000 0.807 8 L CB 1.461 43.450 42.059 -0.116 0.000 1.226 8 L HN 0.027 nan 8.230 nan 0.000 0.433 9 D N 3.178 123.527 120.400 -0.085 0.000 2.456 9 D HA 0.510 5.151 4.640 0.000 0.000 0.219 9 D C 0.399 176.618 176.300 -0.135 0.000 1.126 9 D CA 0.354 54.305 54.000 -0.081 0.000 0.890 9 D CB 0.623 41.389 40.800 -0.056 0.000 1.025 9 D HN 0.553 nan 8.370 nan 0.000 0.511 14 E N 0.933 121.151 120.200 0.029 0.000 2.390 14 E HA 0.586 4.937 4.350 0.000 0.000 0.261 14 E C 0.767 177.376 176.600 0.015 0.000 1.076 14 E CA -0.439 55.976 56.400 0.025 0.000 0.905 14 E CB 0.413 30.123 29.700 0.017 0.000 0.984 14 E HN 0.756 nan 8.360 nan 0.000 0.427 15 L N 1.820 123.047 121.223 0.007 0.000 2.514 15 L HA 0.153 4.493 4.340 0.000 0.000 0.280 15 L C 1.385 178.223 176.870 -0.054 0.000 1.223 15 L CA -0.130 54.687 54.840 -0.039 0.000 0.864 15 L CB 0.558 42.572 42.059 -0.075 0.000 1.118 15 L HN 0.816 nan 8.230 nan 0.000 0.494 16 S N 1.515 117.169 115.700 -0.077 0.000 2.584 16 S HA 0.051 4.521 4.470 0.000 0.000 0.270 16 S C 0.977 175.532 174.600 -0.075 0.000 1.346 16 S CA -0.725 57.435 58.200 -0.066 0.000 1.018 16 S CB 1.110 64.268 63.200 -0.071 0.000 0.899 16 S HN 0.597 nan 8.310 nan 0.000 0.542 17 E N 1.711 121.882 120.200 -0.048 0.000 2.070 17 E HA -0.100 4.250 4.350 0.000 0.000 0.197 17 E C -0.488 176.085 176.600 -0.044 0.000 1.004 17 E CA 1.572 57.950 56.400 -0.037 0.000 0.805 17 E CB -1.955 27.733 29.700 -0.020 0.000 0.744 17 E HN 0.682 nan 8.360 nan 0.000 0.451 18 P HA -0.039 nan 4.420 nan 0.000 0.221 18 P C 1.236 178.493 177.300 -0.072 0.000 1.150 18 P CA 1.267 64.341 63.100 -0.045 0.000 0.800 18 P CB -0.090 31.581 31.700 -0.049 0.000 0.787 19 T N 0.274 114.729 114.554 -0.165 0.000 2.812 19 T HA -0.050 4.300 4.350 0.000 0.000 0.264 19 T C 1.819 176.271 174.700 -0.414 0.000 1.042 19 T CA 1.146 63.031 62.100 -0.358 0.000 1.140 19 T CB -0.323 68.255 68.868 -0.484 0.000 0.870 19 T HN 0.231 nan 8.240 nan 0.000 0.445 20 K N 1.185 121.446 120.400 -0.232 0.000 2.097 20 K HA 0.005 4.325 4.320 0.000 0.000 0.206 20 K C 2.665 179.276 176.600 0.019 0.000 1.049 20 K CA 1.143 57.376 56.287 -0.090 0.000 0.933 20 K CB -0.289 32.190 32.500 -0.035 0.000 0.717 20 K HN 0.275 nan 8.250 nan 0.000 0.442 21 A N 0.863 123.696 122.820 0.022 0.000 1.865 21 A HA -0.233 4.087 4.320 0.000 0.000 0.217 21 A C 2.083 179.748 177.584 0.135 0.000 1.191 21 A CA 1.505 53.583 52.037 0.068 0.000 0.623 21 A CB -0.874 18.160 19.000 0.058 0.000 0.826 21 A HN 0.391 nan 8.150 nan 0.000 0.444 22 Y N -0.648 119.669 120.300 0.029 0.000 2.145 22 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 22 Y C 2.057 178.124 175.900 0.279 0.000 1.145 22 Y CA 1.717 59.887 58.100 0.117 0.000 1.148 22 Y CB -0.455 38.065 38.460 0.101 0.000 0.981 22 Y HN 0.290 nan 8.280 nan 0.000 0.507 23 F N -0.166 119.825 119.950 0.067 0.000 2.171 23 F HA -0.167 4.360 4.527 0.000 0.000 0.300 23 F C 2.616 178.382 175.800 -0.057 0.000 1.090 23 F CA 0.761 58.753 58.000 -0.012 0.000 1.293 23 F CB -1.645 37.387 39.000 0.054 0.000 1.013 23 F HN 0.158 nan 8.300 nan 0.000 0.486 24 A N 0.442 123.364 122.820 0.171 0.000 1.873 24 A HA -0.237 4.083 4.320 0.000 0.000 0.218 24 A C 2.413 180.001 177.584 0.007 0.000 1.193 24 A CA 1.884 53.962 52.037 0.069 0.000 0.629 24 A CB -0.597 18.438 19.000 0.060 0.000 0.826 24 A HN 0.135 nan 8.150 nan 0.000 0.447 25 K N -0.234 120.152 120.400 -0.022 0.000 2.044 25 K HA -0.174 4.146 4.320 0.000 0.000 0.210 25 K C 2.148 178.670 176.600 -0.129 0.000 1.049 25 K CA 1.526 57.764 56.287 -0.081 0.000 0.927 25 K CB -1.494 30.935 32.500 -0.118 0.000 0.713 25 K HN 0.611 nan 8.250 nan 0.000 0.443 26 C N 1.070 120.249 119.300 -0.201 0.000 2.413 26 C HA -0.106 4.354 4.460 0.000 0.000 0.276 26 C C 2.721 177.640 174.990 -0.118 0.000 1.248 26 C CA 0.725 59.627 59.018 -0.194 0.000 1.742 26 C CB -0.713 26.883 27.740 -0.239 0.000 2.017 26 C HN 0.568 nan 8.230 nan 0.000 0.481 27 E N 0.312 120.461 120.200 -0.085 0.000 2.107 27 E HA -0.165 4.185 4.350 0.000 0.000 0.191 27 E C 2.080 178.650 176.600 -0.050 0.000 0.982 27 E CA 0.878 57.239 56.400 -0.066 0.000 0.809 27 E CB -0.020 29.657 29.700 -0.038 0.000 0.756 27 E HN 0.635 nan 8.360 nan 0.000 0.459 28 E N -0.084 120.092 120.200 -0.040 0.000 2.051 28 E HA -0.230 4.120 4.350 0.000 0.000 0.192 28 E C 2.290 178.869 176.600 -0.035 0.000 0.991 28 E CA 1.804 58.185 56.400 -0.031 0.000 0.799 28 E CB -0.062 29.625 29.700 -0.022 0.000 0.748 28 E HN 0.152 nan 8.360 nan 0.000 0.449 29 K N 1.118 121.491 120.400 -0.045 0.000 2.029 29 K HA 0.068 4.388 4.320 0.000 0.000 0.205 29 K C 1.314 177.891 176.600 -0.038 0.000 1.042 29 K CA 0.889 57.153 56.287 -0.037 0.000 0.949 29 K CB -0.960 31.517 32.500 -0.040 0.000 0.740 29 K HN -0.013 nan 8.250 nan 0.000 0.442 30 L N -1.037 120.154 121.223 -0.053 0.000 2.488 30 L HA 0.463 4.803 4.340 0.000 0.000 0.249 30 L C 1.919 178.747 176.870 -0.070 0.000 1.151 30 L CA -0.363 54.442 54.840 -0.057 0.000 0.806 30 L CB 1.010 43.028 42.059 -0.069 0.000 1.261 30 L HN 0.373 nan 8.230 nan 0.000 0.484 31 G N 0.398 109.148 108.800 -0.085 0.000 2.956 31 G HA2 0.285 4.245 3.960 0.000 0.000 0.207 31 G HA3 0.285 4.245 3.960 0.000 0.000 0.207 31 G C 0.106 174.943 174.900 -0.106 0.000 1.162 31 G CA 0.172 45.219 45.100 -0.087 0.000 0.796 31 G HN 0.467 nan 8.290 nan 0.000 0.527 32 L N -4.293 116.853 121.223 -0.128 0.000 2.869 32 L HA 0.654 4.995 4.340 0.000 0.000 0.265 32 L C -1.663 175.101 176.870 -0.177 0.000 1.011 32 L CA -1.239 53.505 54.840 -0.160 0.000 0.913 32 L CB 1.611 43.535 42.059 -0.225 0.000 1.490 32 L HN -0.269 nan 8.230 nan 0.000 0.410 33 V N 1.361 121.148 119.914 -0.211 0.000 2.350 33 V HA 0.384 4.504 4.120 0.000 0.000 0.276 33 V C -2.096 173.858 176.094 -0.232 0.000 1.028 33 V CA -1.567 60.548 62.300 -0.308 0.000 0.860 33 V CB 0.940 32.433 31.823 -0.550 0.000 0.990 33 V HN 0.618 nan 8.190 nan 0.000 0.453 34 P HA 0.044 nan 4.420 nan 0.000 0.260 34 P C 0.612 177.932 177.300 0.033 0.000 1.172 34 P CA 0.337 63.451 63.100 0.024 0.000 0.760 34 P CB 0.406 32.164 31.700 0.098 0.000 0.773 35 N N 2.365 121.149 118.700 0.140 0.000 2.272 35 N HA -0.129 4.611 4.740 0.000 0.000 0.185 35 N C 1.707 177.283 175.510 0.111 0.000 1.014 35 N CA 0.684 53.822 53.050 0.146 0.000 0.870 35 N CB -0.702 37.932 38.487 0.245 0.000 0.975 35 N HN 0.208 nan 8.380 nan 0.000 0.433 36 V N 1.027 120.999 119.914 0.096 0.000 2.490 36 V HA -0.152 3.969 4.120 0.000 0.000 0.250 36 V C 1.930 178.015 176.094 -0.015 0.000 1.061 36 V CA 1.253 63.477 62.300 -0.126 0.000 1.064 36 V CB -0.209 31.444 31.823 -0.283 0.000 0.670 36 V HN 0.238 nan 8.190 nan 0.000 0.461 37 L N -0.653 120.594 121.223 0.041 0.000 2.072 37 L HA -0.137 4.203 4.340 0.000 0.000 0.205 37 L C 2.645 179.676 176.870 0.268 0.000 1.079 37 L CA 1.811 56.747 54.840 0.159 0.000 0.752 37 L CB -0.698 41.455 42.059 0.156 0.000 0.906 37 L HN 0.256 nan 8.230 nan 0.000 0.436 38 K N 0.414 120.881 120.400 0.113 0.000 2.103 38 K HA -0.150 4.170 4.320 0.000 0.000 0.207 38 K C 2.261 178.979 176.600 0.197 0.000 1.048 38 K CA 1.376 57.781 56.287 0.196 0.000 0.930 38 K CB -0.253 32.294 32.500 0.078 0.000 0.716 38 K HN 0.281 nan 8.250 nan 0.000 0.444 39 A N 0.531 123.425 122.820 0.123 0.000 1.877 39 A HA -0.167 4.153 4.320 0.000 0.000 0.216 39 A C 1.782 179.428 177.584 0.103 0.000 1.186 39 A CA 1.281 53.359 52.037 0.069 0.000 0.620 39 A CB -0.770 18.192 19.000 -0.064 0.000 0.822 39 A HN 0.307 nan 8.150 nan 0.000 0.443 40 Y N -0.203 120.093 120.300 -0.007 0.000 2.571 40 Y HA 0.085 4.635 4.550 0.000 0.000 0.294 40 Y C 2.534 178.276 175.900 -0.263 0.000 1.141 40 Y CA 0.467 58.469 58.100 -0.164 0.000 1.308 40 Y CB -0.192 38.147 38.460 -0.202 0.000 1.002 40 Y HN 0.341 nan 8.280 nan 0.000 0.551 41 A N 0.025 122.918 122.820 0.121 0.000 2.239 41 A HA -0.117 4.203 4.320 0.000 0.000 0.209 41 A C 1.717 179.305 177.584 0.006 0.000 1.171 41 A CA 0.697 52.777 52.037 0.072 0.000 0.768 41 A CB -1.537 17.591 19.000 0.214 0.000 0.790 41 A HN 0.642 nan 8.150 nan 0.000 0.478 42 F N -1.087 118.890 119.950 0.045 0.000 2.546 42 F HA 0.176 4.703 4.527 0.000 0.000 0.298 42 F C 0.183 175.992 175.800 0.016 0.000 1.120 42 F CA 0.360 58.370 58.000 0.016 0.000 1.456 42 F CB -0.060 38.936 39.000 -0.007 0.000 1.088 42 F HN 0.149 nan 8.300 nan 0.000 0.572 43 D N 0.244 120.300 120.400 -0.573 0.000 2.470 43 D HA 0.106 4.746 4.640 0.000 0.000 0.233 43 D C -0.153 175.987 176.300 -0.267 0.000 1.372 43 D CA -0.311 53.460 54.000 -0.381 0.000 0.994 43 D CB 1.016 41.528 40.800 -0.481 0.000 1.377 43 D HN -0.116 nan 8.370 nan 0.000 0.586 44 D N 2.132 122.446 120.400 -0.144 0.000 2.144 44 D HA -0.078 4.562 4.640 0.000 0.000 0.200 44 D C 1.702 177.949 176.300 -0.089 0.000 0.978 44 D CA 0.815 54.747 54.000 -0.113 0.000 0.833 44 D CB 0.430 41.173 40.800 -0.094 0.000 0.961 44 D HN 0.426 nan 8.370 nan 0.000 0.470 45 K N 0.599 120.957 120.400 -0.070 0.000 2.044 45 K HA -0.165 4.155 4.320 0.000 0.000 0.210 45 K C 2.006 178.590 176.600 -0.026 0.000 1.049 45 K CA 1.218 57.480 56.287 -0.041 0.000 0.927 45 K CB 0.043 32.529 32.500 -0.022 0.000 0.713 45 K HN 0.134 nan 8.250 nan 0.000 0.443 46 K N 0.469 120.849 120.400 -0.033 0.000 2.025 46 K HA -0.133 4.187 4.320 0.000 0.000 0.207 46 K C 2.132 178.768 176.600 0.060 0.000 1.049 46 K CA 0.834 57.154 56.287 0.055 0.000 0.933 46 K CB -0.273 32.259 32.500 0.053 0.000 0.714 46 K HN 0.012 nan 8.250 nan 0.000 0.438 47 L N 1.955 123.181 121.223 0.006 0.000 1.990 47 L HA -0.216 4.124 4.340 0.000 0.000 0.213 47 L C 2.431 179.271 176.870 -0.050 0.000 1.072 47 L CA 1.813 56.638 54.840 -0.024 0.000 0.755 47 L CB -0.544 41.504 42.059 -0.020 0.000 0.889 47 L HN 0.010 nan 8.230 nan 0.000 0.432 48 R N 0.017 120.471 120.500 -0.075 0.000 2.073 48 R HA -0.044 4.296 4.340 0.000 0.000 0.234 48 R C 2.137 178.398 176.300 -0.064 0.000 1.134 48 R CA 1.789 57.831 56.100 -0.098 0.000 0.952 48 R CB -1.017 29.226 30.300 -0.095 0.000 0.850 48 R HN 0.474 nan 8.270 nan 0.000 0.433 49 A N -0.189 122.614 122.820 -0.028 0.000 1.933 49 A HA -0.132 4.189 4.320 0.000 0.000 0.218 49 A C 2.156 179.739 177.584 -0.002 0.000 1.175 49 A CA 1.429 53.462 52.037 -0.007 0.000 0.628 49 A CB -0.904 18.112 19.000 0.027 0.000 0.814 49 A HN 0.514 nan 8.150 nan 0.000 0.444 50 F N 2.170 122.012 119.950 -0.180 0.000 2.102 50 F HA -0.212 4.315 4.527 0.000 0.000 0.298 50 F C 2.659 178.401 175.800 -0.095 0.000 1.105 50 F CA 2.532 60.391 58.000 -0.235 0.000 1.239 50 F CB -0.749 37.813 39.000 -0.729 0.000 0.991 50 F HN 0.330 nan 8.300 nan 0.000 0.474 51 T N -2.338 112.108 114.554 -0.180 0.000 2.821 51 T HA -0.160 4.190 4.350 0.000 0.000 0.267 51 T C 1.651 176.248 174.700 -0.172 0.000 1.046 51 T CA 1.326 63.304 62.100 -0.205 0.000 1.139 51 T CB -0.735 68.071 68.868 -0.104 0.000 0.871 51 T HN 0.211 nan 8.240 nan 0.000 0.454 52 D N 1.558 121.876 120.400 -0.137 0.000 2.104 52 D HA -0.042 4.598 4.640 0.000 0.000 0.194 52 D C 2.155 178.371 176.300 -0.140 0.000 0.994 52 D CA 1.032 54.968 54.000 -0.107 0.000 0.830 52 D CB -0.279 40.476 40.800 -0.075 0.000 0.959 52 D HN 0.409 nan 8.370 nan 0.000 0.452 53 I N -0.296 120.169 120.570 -0.175 0.000 2.233 53 I HA -0.245 3.925 4.170 0.000 0.000 0.243 53 I C 2.353 178.199 176.117 -0.451 0.000 1.093 53 I CA 0.706 61.864 61.300 -0.236 0.000 1.380 53 I CB -0.582 37.345 38.000 -0.121 0.000 1.067 53 I HN 0.021 nan 8.210 nan 0.000 0.413 54 Y N 2.744 122.669 120.300 -0.625 0.000 2.097 54 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 54 Y C 2.493 178.156 175.900 -0.395 0.000 1.152 54 Y CA 2.023 59.717 58.100 -0.678 0.000 1.136 54 Y CB -0.285 37.712 38.460 -0.772 0.000 0.975 54 Y HN 0.183 nan 8.280 nan 0.000 0.498 55 N N 0.368 118.979 118.700 -0.149 0.000 2.106 55 N HA -0.172 4.568 4.740 0.000 0.000 0.188 55 N C 1.596 177.009 175.510 -0.162 0.000 1.029 55 N CA 1.624 54.627 53.050 -0.078 0.000 0.848 55 N CB -0.854 37.642 38.487 0.015 0.000 1.007 55 N HN 0.486 nan 8.380 nan 0.000 0.423 56 D N 0.361 120.659 120.400 -0.168 0.000 2.106 56 D HA -0.069 4.572 4.640 0.000 0.000 0.191 56 D C 0.692 176.872 176.300 -0.199 0.000 0.997 56 D CA 0.768 54.680 54.000 -0.148 0.000 0.834 56 D CB 0.009 40.739 40.800 -0.117 0.000 0.956 56 D HN 0.102 nan 8.370 nan 0.000 0.448 60 G N 0.889 109.647 108.800 -0.070 0.000 2.716 60 G HA2 0.101 4.061 3.960 0.000 0.000 0.251 60 G HA3 0.101 4.061 3.960 0.000 0.000 0.251 60 G C -0.138 174.744 174.900 -0.030 0.000 1.224 60 G CA -0.035 45.037 45.100 -0.047 0.000 0.891 60 G HN 0.197 nan 8.290 nan 0.000 0.561 61 E N -0.966 119.220 120.200 -0.023 0.000 2.376 61 E HA 0.355 4.705 4.350 0.000 0.000 0.266 61 E C -0.201 176.393 176.600 -0.009 0.000 1.009 61 E CA 0.119 56.510 56.400 -0.015 0.000 0.902 61 E CB 0.369 30.058 29.700 -0.018 0.000 0.972 61 E HN 0.388 nan 8.360 nan 0.000 0.439 62 S N 2.012 117.713 115.700 0.001 0.000 2.567 62 S HA 0.413 4.883 4.470 0.000 0.000 0.270 62 S C 0.476 175.091 174.600 0.024 0.000 1.152 62 S CA -0.144 58.065 58.200 0.015 0.000 0.835 62 S CB 1.110 64.319 63.200 0.016 0.000 1.115 62 S HN 0.579 nan 8.310 nan 0.000 0.459 63 G N 1.409 110.234 108.800 0.042 0.000 2.534 63 G HA2 0.165 4.125 3.960 0.000 0.000 0.217 63 G HA3 0.165 4.125 3.960 0.000 0.000 0.217 63 G C 0.364 175.311 174.900 0.078 0.000 1.128 63 G CA 0.292 45.426 45.100 0.057 0.000 0.784 63 G HN 0.612 nan 8.290 nan 0.000 0.542 64 L N 2.113 123.382 121.223 0.077 0.000 2.349 64 L HA 0.309 4.649 4.340 0.000 0.000 0.275 64 L C 1.038 177.933 176.870 0.042 0.000 1.115 64 L CA -0.686 54.200 54.840 0.077 0.000 0.820 64 L CB 1.284 43.373 42.059 0.049 0.000 1.135 64 L HN 0.160 nan 8.230 nan 0.000 0.445 65 S N 1.979 117.703 115.700 0.040 0.000 2.608 65 S HA 0.161 4.631 4.470 0.000 0.000 0.261 65 S C 0.849 175.458 174.600 0.015 0.000 1.314 65 S CA -0.617 57.597 58.200 0.024 0.000 0.992 65 S CB 1.072 64.286 63.200 0.023 0.000 0.935 65 S HN 0.611 nan 8.310 nan 0.000 0.564 66 K N -0.448 119.959 120.400 0.012 0.000 2.097 66 K HA -0.064 4.256 4.320 0.000 0.000 0.206 66 K C 1.863 178.472 176.600 0.015 0.000 1.049 66 K CA 1.063 57.357 56.287 0.011 0.000 0.933 66 K CB -0.486 32.026 32.500 0.020 0.000 0.717 66 K HN 0.492 nan 8.250 nan 0.000 0.442 67 L N 1.663 122.896 121.223 0.017 0.000 2.109 67 L HA -0.132 4.208 4.340 0.000 0.000 0.207 67 L C 1.344 178.216 176.870 0.004 0.000 1.086 67 L CA 1.851 56.700 54.840 0.015 0.000 0.760 67 L CB -0.410 41.660 42.059 0.018 0.000 0.910 67 L HN 0.075 nan 8.230 nan 0.000 0.437 68 D N -0.079 120.327 120.400 0.010 0.000 2.133 68 D HA -0.236 4.404 4.640 0.000 0.000 0.192 68 D C 2.302 178.586 176.300 -0.027 0.000 1.001 68 D CA 1.626 55.630 54.000 0.007 0.000 0.844 68 D CB -0.080 40.742 40.800 0.037 0.000 0.944 68 D HN 0.391 nan 8.370 nan 0.000 0.447 69 R N 0.334 120.817 120.500 -0.028 0.000 2.073 69 R HA -0.011 4.329 4.340 0.000 0.000 0.229 69 R C 1.177 177.420 176.300 -0.094 0.000 1.120 69 R CA 0.477 56.548 56.100 -0.049 0.000 0.967 69 R CB 0.046 30.324 30.300 -0.036 0.000 0.862 69 R HN 0.229 nan 8.270 nan 0.000 0.436 73 A N 1.053 123.588 122.820 -0.474 0.000 1.902 73 A HA -0.095 4.225 4.320 0.000 0.000 0.217 73 A C 2.152 179.378 177.584 -0.597 0.000 1.181 73 A CA 2.275 53.683 52.037 -1.048 0.000 0.623 73 A CB -0.608 17.269 19.000 -1.870 0.000 0.818 73 A HN 0.214 nan 8.150 nan 0.000 0.443 74 V N -0.269 119.440 119.914 -0.342 0.000 2.453 74 V HA -0.176 3.944 4.120 0.000 0.000 0.247 74 V C 3.018 179.048 176.094 -0.107 0.000 1.048 74 V CA 1.669 63.872 62.300 -0.162 0.000 1.049 74 V CB -1.240 30.536 31.823 -0.079 0.000 0.672 74 V HN 0.608 nan 8.190 nan 0.000 0.457 75 A N 0.114 122.859 122.820 -0.125 0.000 1.883 75 A HA -0.175 4.145 4.320 0.000 0.000 0.217 75 A C 2.400 179.937 177.584 -0.078 0.000 1.186 75 A CA 2.269 54.249 52.037 -0.095 0.000 0.624 75 A CB -0.762 18.095 19.000 -0.239 0.000 0.822 75 A HN 0.328 nan 8.150 nan 0.000 0.444 76 V N -0.131 119.720 119.914 -0.104 0.000 2.358 76 V HA -0.194 3.927 4.120 0.000 0.000 0.246 76 V C 2.727 178.800 176.094 -0.035 0.000 1.047 76 V CA 2.285 64.551 62.300 -0.056 0.000 1.035 76 V CB -0.728 31.085 31.823 -0.015 0.000 0.658 76 V HN 0.552 nan 8.190 nan 0.000 0.452 77 S N -0.585 115.087 115.700 -0.047 0.000 2.423 77 S HA -0.170 4.301 4.470 0.000 0.000 0.231 77 S C 2.196 176.779 174.600 -0.029 0.000 1.014 77 S CA 1.486 59.686 58.200 -0.000 0.000 0.965 77 S CB -0.255 62.949 63.200 0.006 0.000 0.785 77 S HN 0.576 nan 8.310 nan 0.000 0.495 78 S N 1.357 117.023 115.700 -0.056 0.000 2.368 78 S HA 0.029 4.499 4.470 0.000 0.000 0.224 78 S C 1.754 176.193 174.600 -0.268 0.000 1.029 78 S CA 0.812 58.950 58.200 -0.103 0.000 0.988 78 S CB -0.336 62.848 63.200 -0.027 0.000 0.838 78 S HN 0.462 nan 8.310 nan 0.000 0.462 79 I N 1.835 122.305 120.570 -0.167 0.000 2.286 79 I HA -0.134 4.036 4.170 0.000 0.000 0.248 79 I C 1.525 177.510 176.117 -0.220 0.000 1.115 79 I CA 0.938 62.131 61.300 -0.177 0.000 1.392 79 I CB -0.285 37.679 38.000 -0.059 0.000 1.065 79 I HN 0.265 nan 8.210 nan 0.000 0.418 80 N N -0.257 118.368 118.700 -0.124 0.000 2.398 80 N HA -0.054 4.686 4.740 0.000 0.000 0.188 80 N C -0.148 175.407 175.510 0.075 0.000 1.122 80 N CA 0.341 53.384 53.050 -0.011 0.000 0.866 80 N CB -0.206 38.297 38.487 0.028 0.000 0.970 80 N HN 0.294 nan 8.380 nan 0.000 0.462 81 H N -1.011 118.101 119.070 0.071 0.000 2.604 81 H HA -0.193 4.363 4.556 0.000 0.000 0.321 81 H C 0.017 175.416 175.328 0.118 0.000 1.132 81 H CA 0.433 56.533 56.048 0.087 0.000 1.129 81 H CB -1.868 27.935 29.762 0.070 0.000 1.526 81 H HN 0.243 nan 8.280 nan 0.000 0.415 82 C N 2.132 121.542 119.300 0.184 0.000 2.256 82 C HA 0.177 4.638 4.460 0.000 0.000 0.333 82 C C 2.020 177.154 174.990 0.239 0.000 1.183 82 C CA -0.631 58.510 59.018 0.205 0.000 1.692 82 C CB -1.260 26.584 27.740 0.173 0.000 2.274 82 C HN 0.607 nan 8.230 nan 0.000 0.509 83 Y N 5.137 125.531 120.300 0.157 0.000 2.128 83 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 83 Y C 1.829 177.813 175.900 0.140 0.000 1.154 83 Y CA 2.612 60.797 58.100 0.143 0.000 1.149 83 Y CB -0.942 37.597 38.460 0.131 0.000 0.976 83 Y HN 0.833 nan 8.280 nan 0.000 0.505 84 Y N -0.105 120.124 120.300 -0.118 0.000 2.070 84 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 84 Y C 2.663 178.497 175.900 -0.110 0.000 1.148 84 Y CA 2.228 60.222 58.100 -0.176 0.000 1.125 84 Y CB -0.972 37.482 38.460 -0.009 0.000 0.975 84 Y HN 0.253 nan 8.280 nan 0.000 0.492 85 C N -0.152 119.323 119.300 0.292 0.000 2.457 85 C HA -0.085 4.375 4.460 0.000 0.000 0.278 85 C C 2.778 177.847 174.990 0.132 0.000 1.309 85 C CA 0.749 59.973 59.018 0.345 0.000 1.735 85 C CB -1.435 26.552 27.740 0.410 0.000 1.992 85 C HN 0.576 nan 8.230 nan 0.000 0.493 86 L N 0.562 121.817 121.223 0.053 0.000 2.131 86 L HA -0.152 4.188 4.340 0.000 0.000 0.210 86 L C 2.652 179.480 176.870 -0.070 0.000 1.092 86 L CA 1.529 56.379 54.840 0.016 0.000 0.759 86 L CB -0.964 41.138 42.059 0.071 0.000 0.903 86 L HN 0.382 nan 8.230 nan 0.000 0.435 87 T N -0.293 114.136 114.554 -0.207 0.000 2.732 87 T HA -0.098 4.252 4.350 0.000 0.000 0.261 87 T C 2.013 176.401 174.700 -0.520 0.000 1.040 87 T CA 1.327 63.225 62.100 -0.336 0.000 1.145 87 T CB -0.183 68.351 68.868 -0.557 0.000 0.866 87 T HN 0.422 nan 8.240 nan 0.000 0.427 88 A N 1.078 123.449 122.820 -0.748 0.000 1.897 88 A HA -0.108 4.212 4.320 0.000 0.000 0.215 88 A C 2.063 179.182 177.584 -0.775 0.000 1.181 88 A CA 1.155 52.464 52.037 -1.213 0.000 0.620 88 A CB -0.617 17.744 19.000 -1.066 0.000 0.821 88 A HN 0.571 nan 8.150 nan 0.000 0.443 89 H N -1.253 117.660 119.070 -0.262 0.000 2.547 89 H HA 0.059 4.615 4.556 0.000 0.000 0.272 89 H C 2.331 177.580 175.328 -0.132 0.000 0.971 89 H CA 0.757 56.717 56.048 -0.146 0.000 1.245 89 H CB -0.113 29.572 29.762 -0.129 0.000 1.440 89 H HN 0.522 nan 8.280 nan 0.000 0.540 90 G N 0.855 109.624 108.800 -0.052 0.000 2.402 90 G HA2 -0.191 3.770 3.960 0.000 0.000 0.216 90 G HA3 -0.191 3.770 3.960 0.000 0.000 0.216 90 G C 1.942 176.814 174.900 -0.047 0.000 1.162 90 G CA 0.849 45.929 45.100 -0.034 0.000 0.777 90 G HN 0.418 nan 8.290 nan 0.000 0.539 91 A N 1.200 123.953 122.820 -0.112 0.000 1.933 91 A HA 0.246 4.566 4.320 0.000 0.000 0.218 91 A C 2.787 180.349 177.584 -0.037 0.000 1.175 91 A CA 2.243 54.242 52.037 -0.062 0.000 0.628 91 A CB -0.714 18.252 19.000 -0.057 0.000 0.814 91 A HN 0.748 nan 8.150 nan 0.000 0.444 92 A N -0.631 122.147 122.820 -0.069 0.000 1.930 92 A HA 0.037 4.357 4.320 0.000 0.000 0.217 92 A C 2.202 179.796 177.584 0.017 0.000 1.175 92 A CA 1.647 53.678 52.037 -0.009 0.000 0.627 92 A CB -0.847 18.161 19.000 0.013 0.000 0.815 92 A HN 0.376 nan 8.150 nan 0.000 0.443 93 V N 0.205 120.126 119.914 0.012 0.000 2.343 93 V HA -0.280 3.840 4.120 0.000 0.000 0.247 93 V C 2.643 178.747 176.094 0.018 0.000 1.051 93 V CA 2.250 64.559 62.300 0.015 0.000 1.036 93 V CB -0.824 31.005 31.823 0.010 0.000 0.654 93 V HN 0.532 nan 8.190 nan 0.000 0.451 94 R N -0.393 120.117 120.500 0.016 0.000 2.075 94 R HA -0.202 4.138 4.340 0.000 0.000 0.232 94 R C 2.378 178.691 176.300 0.022 0.000 1.126 94 R CA 1.675 57.787 56.100 0.021 0.000 0.963 94 R CB -0.290 30.025 30.300 0.024 0.000 0.858 94 R HN 0.463 nan 8.270 nan 0.000 0.435 95 Q N 0.994 120.807 119.800 0.023 0.000 2.049 95 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 95 Q C 1.957 177.972 176.000 0.025 0.000 0.971 95 Q CA 1.289 57.108 55.803 0.026 0.000 0.833 95 Q CB -0.023 28.733 28.738 0.031 0.000 0.896 95 Q HN 0.278 nan 8.270 nan 0.000 0.434 96 L N 0.151 121.389 121.223 0.026 0.000 2.217 96 L HA -0.075 4.265 4.340 0.000 0.000 0.211 96 L C 2.274 179.157 176.870 0.022 0.000 1.107 96 L CA 1.251 56.107 54.840 0.026 0.000 0.783 96 L CB -0.366 41.711 42.059 0.030 0.000 0.919 96 L HN 0.319 nan 8.230 nan 0.000 0.442 97 S N -1.276 114.437 115.700 0.021 0.000 2.470 97 S HA 0.124 4.594 4.470 0.000 0.000 0.222 97 S C 1.692 176.303 174.600 0.018 0.000 1.024 97 S CA 0.445 58.657 58.200 0.019 0.000 0.931 97 S CB 0.405 63.617 63.200 0.020 0.000 0.791 97 S HN 0.440 nan 8.310 nan 0.000 0.513 98 G N 1.334 110.145 108.800 0.019 0.000 2.155 98 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 98 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 98 G C -0.251 174.659 174.900 0.018 0.000 0.983 98 G CA 0.373 45.483 45.100 0.018 0.000 0.676 98 G HN 0.633 nan 8.290 nan 0.000 0.528 99 D N -0.038 120.374 120.400 0.020 0.000 2.438 99 D HA 0.481 5.121 4.640 0.000 0.000 0.257 99 D C -0.878 175.435 176.300 0.023 0.000 1.148 99 D CA -2.016 51.997 54.000 0.020 0.000 0.902 99 D CB 1.372 42.184 40.800 0.021 0.000 1.062 99 D HN 0.076 nan 8.370 nan 0.000 0.518 100 P HA -0.118 nan 4.420 nan 0.000 0.216 100 P C 1.083 178.399 177.300 0.027 0.000 1.150 100 P CA 1.061 64.176 63.100 0.026 0.000 0.843 100 P CB 0.352 32.067 31.700 0.025 0.000 0.787 101 A N -0.730 122.105 122.820 0.025 0.000 1.930 101 A HA -0.156 4.164 4.320 0.000 0.000 0.217 101 A C 2.121 179.723 177.584 0.030 0.000 1.175 101 A CA 1.270 53.323 52.037 0.026 0.000 0.627 101 A CB -1.612 17.401 19.000 0.022 0.000 0.815 101 A HN 0.159 nan 8.150 nan 0.000 0.443 102 L N 0.268 121.509 121.223 0.030 0.000 2.012 102 L HA -0.084 4.256 4.340 0.000 0.000 0.210 102 L C 2.400 179.292 176.870 0.036 0.000 1.073 102 L CA 2.409 57.270 54.840 0.035 0.000 0.748 102 L CB -1.048 41.030 42.059 0.032 0.000 0.891 102 L HN 0.307 nan 8.230 nan 0.000 0.431 103 G N -0.885 107.933 108.800 0.031 0.000 2.440 103 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 103 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 103 G C 0.881 175.802 174.900 0.036 0.000 1.154 103 G CA 0.363 45.480 45.100 0.029 0.000 0.767 103 G HN 0.420 nan 8.290 nan 0.000 0.552 110 F N 2.778 122.728 119.950 -0.001 0.000 2.373 110 F HA 0.090 4.617 4.527 0.000 0.000 0.300 110 F C 1.578 177.383 175.800 0.008 0.000 1.080 110 F CA 0.702 58.704 58.000 0.003 0.000 1.417 110 F CB -0.045 38.955 39.000 -0.000 0.000 1.070 110 F HN 0.298 nan 8.300 nan 0.000 0.546 111 R N 0.860 120.931 120.500 -0.715 0.000 2.189 111 R HA 0.079 4.419 4.340 0.000 0.000 0.218 111 R C 2.444 178.632 176.300 -0.188 0.000 1.074 111 R CA 0.793 56.594 56.100 -0.499 0.000 0.991 111 R CB -0.542 29.431 30.300 -0.544 0.000 0.883 111 R HN 0.458 nan 8.270 nan 0.000 0.457 112 A N 1.041 123.782 122.820 -0.133 0.000 2.067 112 A HA -0.014 4.306 4.320 0.000 0.000 0.219 112 A C 2.170 179.748 177.584 -0.010 0.000 1.158 112 A CA 1.412 53.417 52.037 -0.053 0.000 0.661 112 A CB -0.294 18.685 19.000 -0.035 0.000 0.801 112 A HN 0.352 nan 8.150 nan 0.000 0.452 113 A N -0.867 121.964 122.820 0.019 0.000 2.167 113 A HA 0.187 4.507 4.320 0.000 0.000 0.214 113 A C 0.461 178.073 177.584 0.048 0.000 1.151 113 A CA 0.821 52.889 52.037 0.050 0.000 0.735 113 A CB -0.202 18.854 19.000 0.093 0.000 0.802 113 A HN 0.452 nan 8.150 nan 0.000 0.467 114 D N -0.889 119.535 120.400 0.040 0.000 2.746 114 D HA -0.141 4.499 4.640 0.000 0.000 0.236 114 D C -0.189 176.140 176.300 0.049 0.000 1.129 114 D CA 0.714 54.736 54.000 0.037 0.000 0.691 114 D CB -1.842 38.972 40.800 0.024 0.000 1.077 114 D HN 0.483 nan 8.370 nan 0.000 0.432 115 L N 0.243 121.510 121.223 0.074 0.000 2.472 115 L HA 0.166 4.506 4.340 0.000 0.000 0.260 115 L C 1.695 178.604 176.870 0.064 0.000 1.209 115 L CA -0.232 54.656 54.840 0.079 0.000 0.817 115 L CB 0.476 42.609 42.059 0.123 0.000 1.106 115 L HN 0.159 nan 8.230 nan 0.000 0.479 116 S N 0.653 116.384 115.700 0.052 0.000 2.596 116 S HA 0.163 4.633 4.470 0.000 0.000 0.260 116 S C -1.889 172.741 174.600 0.049 0.000 1.336 116 S CA -1.019 57.203 58.200 0.036 0.000 0.993 116 S CB 0.774 63.985 63.200 0.018 0.000 0.923 116 S HN 0.407 nan 8.310 nan 0.000 0.567 117 P HA -0.105 nan 4.420 nan 0.000 0.215 117 P C 1.743 179.075 177.300 0.052 0.000 1.153 117 P CA 1.074 64.198 63.100 0.041 0.000 0.853 117 P CB -0.057 31.652 31.700 0.016 0.000 0.788 118 R N 0.253 120.757 120.500 0.007 0.000 2.083 118 R HA -0.204 4.136 4.340 0.000 0.000 0.237 118 R C 2.191 178.586 176.300 0.158 0.000 1.137 118 R CA 1.911 58.001 56.100 -0.016 0.000 0.951 118 R CB -0.537 29.674 30.300 -0.148 0.000 0.851 118 R HN 0.237 nan 8.270 nan 0.000 0.434 119 Q N -0.872 118.995 119.800 0.112 0.000 2.119 119 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 119 Q C 2.029 178.088 176.000 0.099 0.000 0.972 119 Q CA 1.961 57.834 55.803 0.116 0.000 0.847 119 Q CB 0.050 28.834 28.738 0.077 0.000 0.903 119 Q HN 0.379 nan 8.270 nan 0.000 0.433 120 T N 1.329 115.956 114.554 0.121 0.000 2.708 120 T HA -0.087 4.263 4.350 0.000 0.000 0.266 120 T C 1.009 175.787 174.700 0.130 0.000 1.037 120 T CA 0.836 63.027 62.100 0.153 0.000 1.146 120 T CB -0.326 68.641 68.868 0.165 0.000 0.865 120 T HN 0.399 nan 8.240 nan 0.000 0.435 124 E N 0.699 120.847 120.200 -0.086 0.000 2.153 124 E HA -0.146 4.204 4.350 0.000 0.000 0.194 124 E C 1.749 178.387 176.600 0.064 0.000 0.988 124 E CA 1.627 58.070 56.400 0.072 0.000 0.811 124 E CB 0.016 29.811 29.700 0.159 0.000 0.746 124 E HN 0.402 nan 8.360 nan 0.000 0.466 125 F N 1.366 121.273 119.950 -0.071 0.000 2.163 125 F HA -0.079 4.448 4.527 0.000 0.000 0.297 125 F C 2.256 178.001 175.800 -0.091 0.000 1.094 125 F CA 1.267 59.222 58.000 -0.075 0.000 1.290 125 F CB -0.220 38.716 39.000 -0.106 0.000 1.017 125 F HN -0.035 nan 8.300 nan 0.000 0.483 126 A N -0.173 122.633 122.820 -0.022 0.000 1.902 126 A HA -0.123 4.197 4.320 0.000 0.000 0.217 126 A C 2.313 179.805 177.584 -0.153 0.000 1.181 126 A CA 1.865 53.835 52.037 -0.112 0.000 0.623 126 A CB -1.387 17.558 19.000 -0.093 0.000 0.818 126 A HN 0.253 nan 8.150 nan 0.000 0.443 127 V N 0.271 120.112 119.914 -0.122 0.000 2.252 127 V HA -0.333 3.788 4.120 0.000 0.000 0.249 127 V C 2.579 178.615 176.094 -0.096 0.000 1.056 127 V CA 2.591 64.854 62.300 -0.061 0.000 1.022 127 V CB -0.646 31.205 31.823 0.047 0.000 0.641 127 V HN 0.697 nan 8.190 nan 0.000 0.445 128 K N -0.676 119.634 120.400 -0.149 0.000 2.097 128 K HA -0.168 4.152 4.320 0.000 0.000 0.205 128 K C 2.087 178.546 176.600 -0.235 0.000 1.050 128 K CA 1.295 57.478 56.287 -0.172 0.000 0.938 128 K CB -0.167 32.220 32.500 -0.188 0.000 0.718 128 K HN 0.319 nan 8.250 nan 0.000 0.442 129 L N 0.870 121.875 121.223 -0.362 0.000 2.141 129 L HA -0.107 4.233 4.340 0.000 0.000 0.209 129 L C 1.884 178.648 176.870 -0.178 0.000 1.094 129 L CA 1.794 56.434 54.840 -0.334 0.000 0.763 129 L CB -0.483 41.306 42.059 -0.451 0.000 0.908 129 L HN 0.141 nan 8.230 nan 0.000 0.437 130 T N -0.997 113.475 114.554 -0.137 0.000 2.812 130 T HA -0.108 4.242 4.350 0.000 0.000 0.264 130 T C 1.690 176.354 174.700 -0.061 0.000 1.042 130 T CA 1.560 63.613 62.100 -0.079 0.000 1.140 130 T CB -0.052 68.781 68.868 -0.058 0.000 0.870 130 T HN 0.415 nan 8.240 nan 0.000 0.445 131 E N 1.062 121.225 120.200 -0.062 0.000 2.086 131 E HA -0.012 4.338 4.350 0.000 0.000 0.190 131 E C 0.545 177.119 176.600 -0.043 0.000 0.975 131 E CA 0.687 57.063 56.400 -0.039 0.000 0.813 131 E CB 0.250 29.934 29.700 -0.027 0.000 0.768 131 E HN 0.648 nan 8.360 nan 0.000 0.457 132 E N -0.137 120.025 120.200 -0.063 0.000 3.544 132 E HA 0.127 4.477 4.350 0.000 0.000 0.264 132 E C -2.441 174.113 176.600 -0.077 0.000 1.225 132 E CA -1.249 55.117 56.400 -0.056 0.000 1.045 132 E CB 1.064 30.739 29.700 -0.042 0.000 1.338 132 E HN -0.026 nan 8.360 nan 0.000 0.395 133 P HA -0.236 nan 4.420 nan 0.000 0.216 133 P C 1.462 178.725 177.300 -0.062 0.000 1.150 133 P CA 1.584 64.631 63.100 -0.088 0.000 0.837 133 P CB 0.207 31.863 31.700 -0.073 0.000 0.786 134 A N 0.373 123.167 122.820 -0.042 0.000 2.084 134 A HA -0.184 4.136 4.320 0.000 0.000 0.221 134 A C 1.977 179.547 177.584 -0.025 0.000 1.161 134 A CA 1.566 53.587 52.037 -0.028 0.000 0.653 134 A CB -0.940 18.048 19.000 -0.019 0.000 0.802 134 A HN 0.260 nan 8.150 nan 0.000 0.457 135 K N -0.603 119.776 120.400 -0.034 0.000 2.372 135 K HA 0.243 4.563 4.320 0.000 0.000 0.200 135 K C -0.405 176.180 176.600 -0.024 0.000 1.022 135 K CA -0.370 55.902 56.287 -0.024 0.000 1.125 135 K CB 0.420 32.905 32.500 -0.024 0.000 0.855 135 K HN 0.299 nan 8.250 nan 0.000 0.524 136 I N 3.056 123.603 120.570 -0.038 0.000 2.556 136 I HA 0.009 4.179 4.170 0.000 0.000 0.284 136 I C 0.597 176.727 176.117 0.022 0.000 1.114 136 I CA 0.132 61.418 61.300 -0.024 0.000 1.418 136 I CB 0.244 38.219 38.000 -0.041 0.000 1.394 136 I HN -0.157 nan 8.210 nan 0.000 0.552 137 V N 3.333 123.277 119.914 0.050 0.000 3.167 137 V HA 0.531 4.652 4.120 0.000 0.000 0.310 137 V C 0.929 177.068 176.094 0.074 0.000 1.207 137 V CA -0.758 61.573 62.300 0.052 0.000 1.059 137 V CB 1.726 33.572 31.823 0.037 0.000 1.079 137 V HN 0.615 nan 8.190 nan 0.000 0.446 138 E N 1.744 121.979 120.200 0.059 0.000 2.070 138 E HA -0.177 4.173 4.350 0.000 0.000 0.197 138 E C 1.926 178.563 176.600 0.061 0.000 1.004 138 E CA 2.775 59.209 56.400 0.057 0.000 0.805 138 E CB -0.772 28.953 29.700 0.041 0.000 0.744 138 E HN 1.095 nan 8.360 nan 0.000 0.451 139 A N 0.756 123.610 122.820 0.057 0.000 1.997 139 A HA -0.269 4.051 4.320 0.000 0.000 0.221 139 A C 1.876 179.511 177.584 0.085 0.000 1.172 139 A CA 2.145 54.218 52.037 0.060 0.000 0.645 139 A CB -0.729 18.302 19.000 0.052 0.000 0.813 139 A HN 0.347 nan 8.150 nan 0.000 0.454 140 D N -0.916 119.558 120.400 0.123 0.000 2.149 140 D HA -0.073 4.567 4.640 0.000 0.000 0.201 140 D C 2.235 178.646 176.300 0.184 0.000 0.972 140 D CA 0.994 55.122 54.000 0.213 0.000 0.835 140 D CB -0.284 40.697 40.800 0.301 0.000 0.966 140 D HN 0.481 nan 8.370 nan 0.000 0.476 141 R N 0.919 121.486 120.500 0.111 0.000 2.073 141 R HA -0.024 4.316 4.340 0.000 0.000 0.234 141 R C 2.374 178.663 176.300 -0.018 0.000 1.134 141 R CA 1.219 57.300 56.100 -0.030 0.000 0.952 141 R CB -0.320 29.980 30.300 0.001 0.000 0.850 141 R HN 0.056 nan 8.270 nan 0.000 0.433 142 A N 1.180 124.014 122.820 0.024 0.000 1.986 142 A HA -0.190 4.130 4.320 0.000 0.000 0.220 142 A C 2.303 179.909 177.584 0.036 0.000 1.171 142 A CA 1.854 53.908 52.037 0.028 0.000 0.640 142 A CB -0.619 18.401 19.000 0.034 0.000 0.811 142 A HN 0.445 nan 8.150 nan 0.000 0.451 143 A N -0.585 122.264 122.820 0.048 0.000 1.968 143 A HA 0.085 4.405 4.320 0.000 0.000 0.217 143 A C 2.109 179.738 177.584 0.075 0.000 1.169 143 A CA 1.271 53.347 52.037 0.065 0.000 0.638 143 A CB -0.419 18.634 19.000 0.089 0.000 0.812 143 A HN 0.476 nan 8.150 nan 0.000 0.446 144 L N -1.238 120.008 121.223 0.038 0.000 2.109 144 L HA -0.102 4.238 4.340 0.000 0.000 0.207 144 L C 2.836 179.822 176.870 0.195 0.000 1.086 144 L CA 0.936 55.838 54.840 0.104 0.000 0.760 144 L CB -0.424 41.533 42.059 -0.171 0.000 0.910 144 L HN 0.344 nan 8.230 nan 0.000 0.437 145 R N 0.240 120.790 120.500 0.083 0.000 2.075 145 R HA -0.184 4.156 4.340 0.000 0.000 0.232 145 R C 2.279 178.605 176.300 0.043 0.000 1.126 145 R CA 1.226 57.366 56.100 0.067 0.000 0.963 145 R CB -0.231 30.089 30.300 0.034 0.000 0.858 145 R HN 0.222 nan 8.270 nan 0.000 0.435 146 K N 0.558 120.982 120.400 0.039 0.000 2.209 146 K HA -0.083 4.237 4.320 0.000 0.000 0.204 146 K C 1.741 178.345 176.600 0.007 0.000 1.048 146 K CA 1.203 57.502 56.287 0.021 0.000 0.940 146 K CB 0.029 32.546 32.500 0.029 0.000 0.729 146 K HN 0.150 nan 8.250 nan 0.000 0.451 147 A N -0.189 122.648 122.820 0.027 0.000 2.167 147 A HA 0.139 4.459 4.320 0.000 0.000 0.214 147 A C 1.343 178.799 177.584 -0.213 0.000 1.151 147 A CA 1.041 53.057 52.037 -0.034 0.000 0.735 147 A CB -0.197 18.860 19.000 0.094 0.000 0.802 147 A HN 0.511 nan 8.150 nan 0.000 0.467 148 G N -2.456 106.242 108.800 -0.170 0.000 2.168 148 G HA2 -0.165 3.795 3.960 0.000 0.000 0.197 148 G HA3 -0.165 3.795 3.960 0.000 0.000 0.197 148 G C -0.108 174.633 174.900 -0.264 0.000 0.997 148 G CA -0.194 44.769 45.100 -0.229 0.000 0.658 148 G HN 0.260 nan 8.290 nan 0.000 0.513 149 F N 2.716 122.642 119.950 -0.039 0.000 2.412 149 F HA 0.578 5.105 4.527 0.000 0.000 0.348 149 F C 1.380 177.155 175.800 -0.041 0.000 1.102 149 F CA 0.006 57.979 58.000 -0.046 0.000 1.196 149 F CB 1.311 40.269 39.000 -0.071 0.000 1.144 149 F HN 0.249 nan 8.300 nan 0.000 0.541 150 S N 0.721 116.522 115.700 0.168 0.000 2.624 150 S HA 0.147 4.617 4.470 0.000 0.000 0.263 150 S C 0.607 175.254 174.600 0.079 0.000 1.287 150 S CA -0.697 57.555 58.200 0.087 0.000 0.990 150 S CB 0.971 64.208 63.200 0.061 0.000 0.950 150 S HN 0.594 nan 8.310 nan 0.000 0.561 151 D N 0.249 120.676 120.400 0.046 0.000 2.178 151 D HA -0.010 4.630 4.640 0.000 0.000 0.202 151 D C 1.969 178.309 176.300 0.067 0.000 0.974 151 D CA 0.857 54.881 54.000 0.040 0.000 0.841 151 D CB -0.181 40.637 40.800 0.030 0.000 0.953 151 D HN 0.570 nan 8.370 nan 0.000 0.478 152 R N 0.864 121.396 120.500 0.054 0.000 2.115 152 R HA -0.055 4.285 4.340 0.000 0.000 0.226 152 R C 1.179 177.545 176.300 0.110 0.000 1.100 152 R CA 1.188 57.327 56.100 0.064 0.000 0.980 152 R CB -0.386 29.911 30.300 -0.005 0.000 0.875 152 R HN -0.014 nan 8.270 nan 0.000 0.445 153 D N 0.325 120.778 120.400 0.088 0.000 2.104 153 D HA -0.154 4.486 4.640 0.000 0.000 0.194 153 D C 1.902 178.176 176.300 -0.043 0.000 0.994 153 D CA 1.660 55.706 54.000 0.077 0.000 0.830 153 D CB -0.161 40.772 40.800 0.222 0.000 0.959 153 D HN 0.299 nan 8.370 nan 0.000 0.452 154 I N 0.438 120.969 120.570 -0.065 0.000 2.208 154 I HA -0.238 3.932 4.170 0.000 0.000 0.245 154 I C 2.525 178.600 176.117 -0.069 0.000 1.097 154 I CA 0.776 61.961 61.300 -0.191 0.000 1.363 154 I CB -0.228 37.665 38.000 -0.179 0.000 1.051 154 I HN 0.219 nan 8.210 nan 0.000 0.413 155 W N 2.675 123.912 121.300 -0.106 0.000 2.321 155 W HA -0.259 4.401 4.660 0.000 0.000 0.306 155 W C 1.870 178.352 176.519 -0.061 0.000 1.217 155 W CA 1.930 59.238 57.345 -0.061 0.000 1.257 155 W CB -0.402 29.032 29.460 -0.043 0.000 1.145 155 W HN 0.240 nan 8.180 nan 0.000 0.509 156 D N 0.381 120.875 120.400 0.158 0.000 2.149 156 D HA -0.120 4.520 4.640 0.000 0.000 0.201 156 D C 2.232 178.487 176.300 -0.075 0.000 0.972 156 D CA 1.557 55.596 54.000 0.065 0.000 0.835 156 D CB -0.575 40.283 40.800 0.097 0.000 0.966 156 D HN 0.247 nan 8.370 nan 0.000 0.476 157 I N 1.410 121.901 120.570 -0.131 0.000 2.163 157 I HA -0.277 3.893 4.170 0.000 0.000 0.243 157 I C 2.506 178.586 176.117 -0.062 0.000 1.085 157 I CA 1.248 62.458 61.300 -0.151 0.000 1.347 157 I CB -0.214 37.597 38.000 -0.315 0.000 1.044 157 I HN -0.079 nan 8.210 nan 0.000 0.408 158 A N -0.104 122.673 122.820 -0.071 0.000 1.877 158 A HA -0.201 4.119 4.320 0.000 0.000 0.216 158 A C 2.486 179.983 177.584 -0.144 0.000 1.186 158 A CA 2.229 54.256 52.037 -0.017 0.000 0.620 158 A CB -0.836 18.131 19.000 -0.056 0.000 0.822 158 A HN 0.381 nan 8.150 nan 0.000 0.443 159 S N -0.379 115.140 115.700 -0.301 0.000 2.368 159 S HA -0.134 4.336 4.470 0.000 0.000 0.225 159 S C 2.048 176.595 174.600 -0.089 0.000 1.030 159 S CA 1.844 59.866 58.200 -0.296 0.000 0.999 159 S CB -0.537 62.413 63.200 -0.418 0.000 0.844 159 S HN 0.726 nan 8.310 nan 0.000 0.459 160 T N 2.305 116.833 114.554 -0.042 0.000 2.737 160 T HA -0.001 4.350 4.350 0.000 0.000 0.265 160 T C 2.179 177.012 174.700 0.222 0.000 1.038 160 T CA 1.202 63.356 62.100 0.090 0.000 1.144 160 T CB -0.519 68.375 68.868 0.043 0.000 0.866 160 T HN 0.455 nan 8.240 nan 0.000 0.434 161 A N 1.548 124.429 122.820 0.101 0.000 1.902 161 A HA 0.167 4.487 4.320 0.000 0.000 0.217 161 A C 2.655 180.290 177.584 0.084 0.000 1.181 161 A CA 1.841 53.931 52.037 0.088 0.000 0.623 161 A CB -1.155 17.855 19.000 0.016 0.000 0.818 161 A HN 0.502 nan 8.150 nan 0.000 0.443 162 A N -1.167 121.673 122.820 0.032 0.000 1.902 162 A HA -0.062 4.258 4.320 0.000 0.000 0.217 162 A C 2.057 179.655 177.584 0.024 0.000 1.181 162 A CA 1.640 53.675 52.037 -0.003 0.000 0.623 162 A CB -0.767 18.199 19.000 -0.058 0.000 0.818 162 A HN 0.670 nan 8.150 nan 0.000 0.443 163 F N -0.365 119.521 119.950 -0.106 0.000 2.095 163 F HA -0.178 4.349 4.527 0.000 0.000 0.298 163 F C 1.833 177.457 175.800 -0.293 0.000 1.104 163 F CA 1.789 59.663 58.000 -0.209 0.000 1.232 163 F CB -0.397 38.423 39.000 -0.299 0.000 0.987 163 F HN 0.212 nan 8.300 nan 0.000 0.475 164 F N 0.390 120.333 119.950 -0.012 0.000 2.325 164 F HA -0.108 4.419 4.527 0.000 0.000 0.299 164 F C 1.670 177.404 175.800 -0.111 0.000 1.090 164 F CA 0.554 58.496 58.000 -0.096 0.000 1.392 164 F CB -0.969 38.010 39.000 -0.035 0.000 1.053 164 F HN -0.123 nan 8.300 nan 0.000 0.521 168 N N 1.785 120.487 118.700 0.005 0.000 2.069 168 N HA -0.069 4.671 4.740 0.000 0.000 0.191 168 N C 1.769 177.298 175.510 0.030 0.000 1.031 168 N CA 1.254 54.342 53.050 0.064 0.000 0.852 168 N CB -0.091 38.443 38.487 0.079 0.000 1.018 168 N HN 0.307 nan 8.380 nan 0.000 0.423 169 R N 0.524 121.020 120.500 -0.007 0.000 2.090 169 R HA 0.005 4.345 4.340 0.000 0.000 0.228 169 R C 2.253 178.540 176.300 -0.022 0.000 1.110 169 R CA 0.598 56.693 56.100 -0.009 0.000 0.973 169 R CB -0.300 29.988 30.300 -0.021 0.000 0.869 169 R HN 0.072 nan 8.270 nan 0.000 0.440 170 V N 1.302 121.189 119.914 -0.046 0.000 2.255 170 V HA -0.293 3.827 4.120 0.000 0.000 0.247 170 V C 2.492 178.549 176.094 -0.060 0.000 1.051 170 V CA 2.149 64.412 62.300 -0.061 0.000 1.018 170 V CB -0.790 30.989 31.823 -0.074 0.000 0.641 170 V HN 0.409 nan 8.190 nan 0.000 0.445 171 A N -0.083 122.706 122.820 -0.052 0.000 1.877 171 A HA -0.153 4.167 4.320 0.000 0.000 0.216 171 A C 2.441 180.047 177.584 0.036 0.000 1.186 171 A CA 2.361 54.381 52.037 -0.027 0.000 0.620 171 A CB -0.964 18.045 19.000 0.015 0.000 0.822 171 A HN 0.600 nan 8.150 nan 0.000 0.443 172 A N -0.142 122.709 122.820 0.053 0.000 1.883 172 A HA 0.108 4.428 4.320 0.000 0.000 0.217 172 A C 2.532 180.135 177.584 0.032 0.000 1.186 172 A CA 2.348 54.422 52.037 0.061 0.000 0.624 172 A CB -1.146 17.892 19.000 0.063 0.000 0.822 172 A HN 1.182 nan 8.150 nan 0.000 0.444 173 A N 0.163 122.987 122.820 0.007 0.000 1.940 173 A HA -0.088 4.232 4.320 0.000 0.000 0.219 173 A C 2.001 179.576 177.584 -0.015 0.000 1.176 173 A CA 1.691 53.723 52.037 -0.008 0.000 0.631 173 A CB -0.631 18.355 19.000 -0.023 0.000 0.814 173 A HN 1.168 nan 8.150 nan 0.000 0.446 174 I N -5.184 115.375 120.570 -0.019 0.000 4.082 174 I HA 0.258 4.429 4.170 0.000 0.000 0.337 174 I C 0.069 176.189 176.117 0.004 0.000 1.352 174 I CA 0.139 61.423 61.300 -0.027 0.000 1.097 174 I CB 0.024 37.986 38.000 -0.063 0.000 1.048 174 I HN 0.194 nan 8.210 nan 0.000 0.393 178 P HA 0.201 nan 4.420 nan 0.000 0.277 178 P C -0.641 176.591 177.300 -0.114 0.000 1.240 178 P CA -0.612 62.242 63.100 -0.410 0.000 0.798 178 P CB 0.655 31.835 31.700 -0.867 0.000 0.979 179 N N 1.213 119.868 118.700 -0.075 0.000 2.356 179 N HA -0.078 4.662 4.740 0.000 0.000 0.252 179 N C 0.987 176.360 175.510 -0.227 0.000 1.241 179 N CA 0.483 53.408 53.050 -0.208 0.000 0.861 179 N CB -0.299 37.881 38.487 -0.511 0.000 1.075 179 N HN 0.486 nan 8.380 nan 0.000 0.461 180 D N 1.347 121.674 120.400 -0.122 0.000 2.218 180 D HA -0.137 4.504 4.640 0.000 0.000 0.204 180 D C 0.788 177.039 176.300 -0.081 0.000 0.976 180 D CA 1.156 55.145 54.000 -0.019 0.000 0.853 180 D CB 0.219 41.052 40.800 0.055 0.000 0.939 180 D HN 0.571 nan 8.370 nan 0.000 0.481 181 E N -1.038 119.040 120.200 -0.203 0.000 2.204 181 E HA -0.180 4.170 4.350 0.000 0.000 0.195 181 E C 1.524 178.012 176.600 -0.186 0.000 0.990 181 E CA 0.690 56.969 56.400 -0.202 0.000 0.821 181 E CB -0.237 29.295 29.700 -0.280 0.000 0.750 181 E HN 0.464 nan 8.360 nan 0.000 0.477 182 Y N 0.471 120.636 120.300 -0.224 0.000 2.165 182 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 182 Y C 2.298 178.081 175.900 -0.195 0.000 1.155 182 Y CA 1.416 59.358 58.100 -0.263 0.000 1.164 182 Y CB -0.646 37.564 38.460 -0.417 0.000 0.978 182 Y HN 0.263 nan 8.280 nan 0.000 0.513 183 H N -0.714 118.420 119.070 0.107 0.000 2.390 183 H HA -0.025 4.531 4.556 0.000 0.000 0.298 183 H C 1.312 176.668 175.328 0.047 0.000 1.106 183 H CA 0.989 57.078 56.048 0.067 0.000 1.297 183 H CB -0.655 29.144 29.762 0.062 0.000 1.375 183 H HN 0.293 nan 8.280 nan 0.000 0.509 187 R N 0.000 120.519 120.500 0.031 0.000 2.786 187 R HA 0.000 4.340 4.340 0.000 0.000 0.208 187 R CA 0.000 56.119 56.100 0.031 0.000 0.921 187 R CB 0.000 30.321 30.300 0.035 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535