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 1fxk_1_C DATA FIRST_RESID 5 DATA SEQUENCE AALAEIVAQL NIYQSQVELI QQQMEAVRAT ISELEILEKT LSDIQGKDGS DATA SEQUENCE ETLVPVGAGS FIKAELKDTS EVIMSVGAGV AIKKNFEDAM ESIKSQKNEL DATA SEQUENCE ESTLQKMGEN LRAITDIMMK LSPQAEELLA AVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.583 177.584 -0.001 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 6 A N -0.119 122.700 122.820 -0.000 0.000 2.327 6 A HA 0.475 4.795 4.320 -0.000 0.000 0.228 6 A C 1.560 179.144 177.584 -0.000 0.000 1.275 6 A CA 0.990 53.027 52.037 -0.001 0.000 0.875 6 A CB -0.570 18.430 19.000 0.001 0.000 0.925 6 A HN 0.984 nan 8.150 nan 0.000 0.493 7 L N -0.488 120.735 121.223 0.000 0.000 2.072 7 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 7 L C 2.547 179.416 176.870 -0.001 0.000 1.079 7 L CA 2.172 57.012 54.840 0.001 0.000 0.752 7 L CB -0.688 41.371 42.059 0.001 0.000 0.906 7 L HN 0.334 nan 8.230 nan 0.000 0.436 8 A N -0.747 122.070 122.820 -0.004 0.000 1.978 8 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 8 A C 2.096 179.673 177.584 -0.012 0.000 1.170 8 A CA 1.770 53.803 52.037 -0.008 0.000 0.636 8 A CB -0.615 18.380 19.000 -0.008 0.000 0.810 8 A HN 0.633 nan 8.150 nan 0.000 0.448 9 E N -0.353 119.841 120.200 -0.011 0.000 2.110 9 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 9 E C 1.787 178.376 176.600 -0.018 0.000 0.988 9 E CA 1.353 57.744 56.400 -0.016 0.000 0.804 9 E CB -0.260 29.434 29.700 -0.010 0.000 0.745 9 E HN 0.760 nan 8.360 nan 0.000 0.458 10 I N 0.309 120.875 120.570 -0.007 0.000 2.296 10 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 10 I C 2.194 178.310 176.117 -0.002 0.000 1.087 10 I CA 0.473 61.774 61.300 0.002 0.000 1.393 10 I CB -0.142 37.866 38.000 0.014 0.000 1.093 10 I HN -0.074 nan 8.210 nan 0.000 0.421 11 V N 1.478 121.391 119.914 -0.002 0.000 2.982 11 V HA -0.255 3.865 4.120 -0.000 0.000 0.265 11 V C 2.384 178.470 176.094 -0.013 0.000 1.122 11 V CA 1.788 64.087 62.300 -0.002 0.000 1.143 11 V CB -1.167 30.655 31.823 -0.002 0.000 0.726 11 V HN 0.490 nan 8.190 nan 0.000 0.507 12 A N -0.737 122.067 122.820 -0.026 0.000 1.901 12 A HA -0.085 4.235 4.320 -0.000 0.000 0.210 12 A C 2.188 179.725 177.584 -0.079 0.000 1.208 12 A CA 0.987 52.998 52.037 -0.044 0.000 0.644 12 A CB -0.273 18.701 19.000 -0.043 0.000 0.863 12 A HN 0.484 nan 8.150 nan 0.000 0.454 13 Q N -0.174 119.564 119.800 -0.103 0.000 2.230 13 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 13 Q C 1.475 177.338 176.000 -0.229 0.000 0.963 13 Q CA 0.738 56.409 55.803 -0.221 0.000 0.866 13 Q CB -0.212 28.390 28.738 -0.227 0.000 0.931 13 Q HN 0.625 nan 8.270 nan 0.000 0.452 14 L N 1.115 122.311 121.223 -0.045 0.000 2.642 14 L HA -0.133 4.207 4.340 -0.000 0.000 0.236 14 L C 1.427 178.323 176.870 0.043 0.000 1.169 14 L CA 0.222 55.104 54.840 0.070 0.000 0.851 14 L CB -0.304 41.798 42.059 0.071 0.000 0.968 14 L HN 0.324 nan 8.230 nan 0.000 0.453 15 N N 0.366 119.047 118.700 -0.032 0.000 2.428 15 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 15 N C 1.883 177.370 175.510 -0.038 0.000 1.028 15 N CA 1.043 54.081 53.050 -0.020 0.000 0.877 15 N CB 0.065 38.534 38.487 -0.031 0.000 1.064 15 N HN 0.424 nan 8.380 nan 0.000 0.434 16 I N -1.846 118.643 120.570 -0.135 0.000 2.700 16 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 16 I C 1.346 177.428 176.117 -0.058 0.000 1.219 16 I CA 1.248 62.456 61.300 -0.152 0.000 1.463 16 I CB -0.427 37.408 38.000 -0.275 0.000 1.092 16 I HN 0.042 nan 8.210 nan 0.000 0.452 17 Y N 0.429 120.729 120.300 -0.000 0.000 2.479 17 Y HA -0.006 4.544 4.550 -0.000 0.000 0.283 17 Y C 2.615 178.515 175.900 -0.000 0.000 1.109 17 Y CA 0.180 58.280 58.100 -0.000 0.000 1.239 17 Y CB 0.156 38.615 38.460 -0.000 0.000 1.108 17 Y HN 0.192 nan 8.280 nan 0.000 0.548 18 Q N 0.149 120.042 119.800 0.154 0.000 2.378 18 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 18 Q C 1.897 177.932 176.000 0.058 0.000 0.954 18 Q CA 1.014 56.868 55.803 0.085 0.000 0.901 18 Q CB 0.033 28.806 28.738 0.059 0.000 0.981 18 Q HN 0.115 nan 8.270 nan 0.000 0.483 19 S N -1.303 114.430 115.700 0.055 0.000 2.556 19 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 19 S C 1.336 175.962 174.600 0.043 0.000 0.970 19 S CA 0.260 58.481 58.200 0.034 0.000 0.912 19 S CB 0.099 63.308 63.200 0.014 0.000 0.790 19 S HN 0.551 nan 8.310 nan 0.000 0.504 20 Q N -0.304 119.539 119.800 0.072 0.000 2.353 20 Q HA 0.205 4.545 4.340 -0.000 0.000 0.240 20 Q C 1.433 177.466 176.000 0.055 0.000 0.868 20 Q CA 0.364 56.211 55.803 0.072 0.000 0.944 20 Q CB 0.323 29.133 28.738 0.119 0.000 1.104 20 Q HN 0.405 nan 8.270 nan 0.000 0.531 21 V N 1.573 121.521 119.914 0.056 0.000 2.323 21 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 21 V C 1.775 177.883 176.094 0.023 0.000 1.041 21 V CA 2.064 64.383 62.300 0.032 0.000 1.025 21 V CB -0.318 31.523 31.823 0.030 0.000 0.656 21 V HN 0.380 nan 8.190 nan 0.000 0.451 22 E N 0.034 120.249 120.200 0.025 0.000 2.204 22 E HA -0.223 4.128 4.350 -0.000 0.000 0.194 22 E C 2.094 178.703 176.600 0.016 0.000 0.989 22 E CA 1.137 57.548 56.400 0.018 0.000 0.824 22 E CB -0.189 29.522 29.700 0.018 0.000 0.756 22 E HN 0.450 nan 8.360 nan 0.000 0.477 23 L N 1.026 122.260 121.223 0.019 0.000 2.072 23 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 23 L C 2.021 178.899 176.870 0.013 0.000 1.079 23 L CA 1.462 56.312 54.840 0.016 0.000 0.752 23 L CB -0.171 41.900 42.059 0.019 0.000 0.906 23 L HN 0.039 nan 8.230 nan 0.000 0.436 24 I N -0.759 119.819 120.570 0.014 0.000 2.315 24 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 24 I C 2.450 178.571 176.117 0.007 0.000 1.117 24 I CA 1.022 62.328 61.300 0.010 0.000 1.404 24 I CB -0.363 37.642 38.000 0.008 0.000 1.071 24 I HN 0.407 nan 8.210 nan 0.000 0.419 25 Q N 0.297 120.102 119.800 0.007 0.000 2.170 25 Q HA -0.284 4.056 4.340 -0.000 0.000 0.203 25 Q C 2.180 178.183 176.000 0.005 0.000 0.976 25 Q CA 1.501 57.308 55.803 0.005 0.000 0.858 25 Q CB -0.186 28.556 28.738 0.006 0.000 0.907 25 Q HN 0.580 nan 8.270 nan 0.000 0.433 26 Q N 0.926 120.730 119.800 0.006 0.000 2.020 26 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 26 Q C 1.959 177.962 176.000 0.005 0.000 0.974 26 Q CA 1.211 57.017 55.803 0.006 0.000 0.829 26 Q CB 0.096 28.838 28.738 0.006 0.000 0.894 26 Q HN 0.420 nan 8.270 nan 0.000 0.433 27 Q N -0.215 119.588 119.800 0.005 0.000 2.181 27 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 27 Q C 2.056 178.057 176.000 0.003 0.000 0.980 27 Q CA 1.530 57.336 55.803 0.004 0.000 0.862 27 Q CB -0.069 28.672 28.738 0.005 0.000 0.905 27 Q HN 0.485 nan 8.270 nan 0.000 0.429 28 M N -0.035 119.567 119.600 0.003 0.000 2.254 28 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 28 M C 1.774 178.075 176.300 0.002 0.000 1.066 28 M CA 0.937 56.238 55.300 0.001 0.000 1.123 28 M CB 0.080 32.681 32.600 0.001 0.000 1.388 28 M HN 0.077 nan 8.290 nan 0.000 0.425 29 E N 0.590 120.791 120.200 0.002 0.000 2.047 29 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 29 E C 2.174 178.776 176.600 0.002 0.000 0.987 29 E CA 1.444 57.845 56.400 0.002 0.000 0.799 29 E CB -0.355 29.346 29.700 0.003 0.000 0.752 29 E HN 0.459 nan 8.360 nan 0.000 0.449 30 A N 1.161 123.982 122.820 0.002 0.000 1.892 30 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 30 A C 2.631 180.216 177.584 0.001 0.000 1.188 30 A CA 1.932 53.971 52.037 0.002 0.000 0.631 30 A CB -0.878 18.123 19.000 0.002 0.000 0.822 30 A HN 0.148 nan 8.150 nan 0.000 0.447 31 V N -0.123 119.791 119.914 0.001 0.000 2.343 31 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 31 V C 2.628 178.722 176.094 0.000 0.000 1.051 31 V CA 2.312 64.612 62.300 0.000 0.000 1.036 31 V CB -0.856 30.966 31.823 -0.000 0.000 0.654 31 V HN 0.531 nan 8.190 nan 0.000 0.451 32 R N -0.003 120.497 120.500 0.001 0.000 2.096 32 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 32 R C 2.449 178.750 176.300 0.002 0.000 1.127 32 R CA 1.375 57.475 56.100 0.001 0.000 0.968 32 R CB -0.564 29.737 30.300 0.002 0.000 0.861 32 R HN 0.549 nan 8.270 nan 0.000 0.440 33 A N 0.460 123.281 122.820 0.002 0.000 1.877 33 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 33 A C 2.166 179.752 177.584 0.002 0.000 1.186 33 A CA 1.946 53.985 52.037 0.003 0.000 0.620 33 A CB -0.822 18.179 19.000 0.003 0.000 0.822 33 A HN 0.257 nan 8.150 nan 0.000 0.443 34 T N 0.311 114.865 114.554 0.001 0.000 2.746 34 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 34 T C 1.784 176.484 174.700 0.000 0.000 1.039 34 T CA 1.516 63.617 62.100 0.001 0.000 1.142 34 T CB -0.415 68.453 68.868 -0.001 0.000 0.866 34 T HN 0.417 nan 8.240 nan 0.000 0.444 35 I N 0.992 121.562 120.570 0.000 0.000 2.226 35 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 35 I C 2.701 178.819 176.117 0.002 0.000 1.100 35 I CA 0.897 62.197 61.300 -0.000 0.000 1.374 35 I CB -0.327 37.673 38.000 -0.001 0.000 1.057 35 I HN 0.181 nan 8.210 nan 0.000 0.413 36 S N 0.130 115.832 115.700 0.003 0.000 2.353 36 S HA -0.283 4.187 4.470 -0.000 0.000 0.222 36 S C 1.959 176.563 174.600 0.007 0.000 1.035 36 S CA 1.753 59.956 58.200 0.005 0.000 1.025 36 S CB -0.348 62.856 63.200 0.006 0.000 0.902 36 S HN 0.486 nan 8.310 nan 0.000 0.440 37 E N 0.804 121.007 120.200 0.006 0.000 2.118 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 37 E C 1.956 178.561 176.600 0.007 0.000 0.992 37 E CA 0.938 57.343 56.400 0.007 0.000 0.804 37 E CB -0.174 29.529 29.700 0.006 0.000 0.741 37 E HN 0.431 nan 8.360 nan 0.000 0.458 38 L N 0.536 121.761 121.223 0.003 0.000 2.141 38 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 38 L C 2.349 179.221 176.870 0.003 0.000 1.094 38 L CA 1.189 56.029 54.840 0.000 0.000 0.763 38 L CB -0.256 41.800 42.059 -0.005 0.000 0.908 38 L HN 0.189 nan 8.230 nan 0.000 0.437 39 E N 0.176 120.379 120.200 0.005 0.000 2.106 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 39 E C 2.268 178.878 176.600 0.016 0.000 0.984 39 E CA 1.065 57.471 56.400 0.009 0.000 0.806 39 E CB -0.032 29.673 29.700 0.008 0.000 0.750 39 E HN 0.480 nan 8.360 nan 0.000 0.458 40 I N 0.850 121.430 120.570 0.017 0.000 2.252 40 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 40 I C 2.411 178.545 176.117 0.028 0.000 1.102 40 I CA 0.426 61.739 61.300 0.023 0.000 1.385 40 I CB -0.078 37.934 38.000 0.021 0.000 1.064 40 I HN 0.136 nan 8.210 nan 0.000 0.414 41 L N 0.957 122.194 121.223 0.023 0.000 2.042 41 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 41 L C 2.306 179.198 176.870 0.037 0.000 1.076 41 L CA 1.939 56.795 54.840 0.027 0.000 0.749 41 L CB -0.661 41.408 42.059 0.016 0.000 0.893 41 L HN 0.202 nan 8.230 nan 0.000 0.432 42 E N -0.545 119.672 120.200 0.027 0.000 2.077 42 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 42 E C 2.177 178.821 176.600 0.073 0.000 0.989 42 E CA 1.473 57.895 56.400 0.036 0.000 0.800 42 E CB -0.131 29.578 29.700 0.015 0.000 0.746 42 E HN 0.476 nan 8.360 nan 0.000 0.452 43 K N 0.222 120.656 120.400 0.057 0.000 2.057 43 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 43 K C 2.115 178.756 176.600 0.068 0.000 1.050 43 K CA 1.622 57.945 56.287 0.060 0.000 0.935 43 K CB 0.041 32.566 32.500 0.041 0.000 0.715 43 K HN 0.010 nan 8.250 nan 0.000 0.439 44 T N 1.814 116.406 114.554 0.063 0.000 2.708 44 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 44 T C 1.747 176.497 174.700 0.085 0.000 1.037 44 T CA 1.314 63.450 62.100 0.061 0.000 1.146 44 T CB -0.138 68.761 68.868 0.053 0.000 0.865 44 T HN 0.152 nan 8.240 nan 0.000 0.435 45 L N 0.859 122.160 121.223 0.130 0.000 2.083 45 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 45 L C 2.874 179.905 176.870 0.269 0.000 1.083 45 L CA 0.997 55.970 54.840 0.221 0.000 0.752 45 L CB -0.712 41.516 42.059 0.282 0.000 0.899 45 L HN 0.252 nan 8.230 nan 0.000 0.433 46 S N -0.180 115.689 115.700 0.281 0.000 2.348 46 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 46 S C 1.530 176.132 174.600 0.002 0.000 1.033 46 S CA 1.422 59.726 58.200 0.174 0.000 1.010 46 S CB -0.337 62.972 63.200 0.181 0.000 0.891 46 S HN 0.419 nan 8.310 nan 0.000 0.442 47 D N 1.671 122.089 120.400 0.029 0.000 2.221 47 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 47 D C 1.712 177.997 176.300 -0.026 0.000 0.982 47 D CA 0.860 54.860 54.000 -0.001 0.000 0.857 47 D CB -0.329 40.480 40.800 0.015 0.000 0.934 47 D HN 0.639 nan 8.370 nan 0.000 0.475 48 I N -2.162 118.392 120.570 -0.028 0.000 3.728 48 I HA 0.075 4.245 4.170 -0.000 0.000 0.307 48 I C -0.024 176.035 176.117 -0.096 0.000 1.276 48 I CA -0.244 61.031 61.300 -0.042 0.000 1.285 48 I CB -0.038 37.956 38.000 -0.010 0.000 1.038 48 I HN -0.315 nan 8.210 nan 0.000 0.445 49 Q N 2.824 122.512 119.800 -0.187 0.000 2.286 49 Q HA 0.159 4.499 4.340 -0.000 0.000 0.290 49 Q C 1.247 177.146 176.000 -0.169 0.000 1.049 49 Q CA 1.300 56.936 55.803 -0.277 0.000 0.923 49 Q CB 0.518 28.929 28.738 -0.544 0.000 1.183 49 Q HN 0.671 nan 8.270 nan 0.000 0.383 50 G N 2.716 111.437 108.800 -0.133 0.000 2.148 50 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 50 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 50 G C 0.389 175.252 174.900 -0.060 0.000 0.981 50 G CA 0.194 45.242 45.100 -0.087 0.000 0.670 50 G HN 0.492 nan 8.290 nan 0.000 0.528 51 K N 0.769 121.135 120.400 -0.056 0.000 2.498 51 K HA 0.189 4.509 4.320 -0.000 0.000 0.207 51 K C 0.023 176.608 176.600 -0.025 0.000 1.033 51 K CA -0.439 55.826 56.287 -0.037 0.000 1.138 51 K CB 0.487 32.966 32.500 -0.034 0.000 0.860 51 K HN 0.326 nan 8.250 nan 0.000 0.490 52 D N 1.195 121.580 120.400 -0.025 0.000 2.533 52 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 52 D C 1.419 177.712 176.300 -0.012 0.000 1.137 52 D CA 1.672 55.663 54.000 -0.016 0.000 0.867 52 D CB 0.518 41.309 40.800 -0.015 0.000 1.170 52 D HN 0.459 nan 8.370 nan 0.000 0.474 53 G N 1.592 110.387 108.800 -0.008 0.000 2.225 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 53 G C 0.551 175.448 174.900 -0.007 0.000 0.988 53 G CA 0.349 45.445 45.100 -0.006 0.000 0.625 53 G HN 0.557 nan 8.290 nan 0.000 0.527 54 S N 1.285 116.979 115.700 -0.009 0.000 2.580 54 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 54 S C 0.421 175.018 174.600 -0.004 0.000 1.329 54 S CA -0.384 57.810 58.200 -0.009 0.000 1.036 54 S CB 1.183 64.376 63.200 -0.013 0.000 0.919 54 S HN 0.494 nan 8.310 nan 0.000 0.515 55 E N 0.928 121.125 120.200 -0.005 0.000 2.373 55 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 55 E C 0.020 176.621 176.600 0.001 0.000 1.073 55 E CA -0.201 56.199 56.400 -0.000 0.000 0.894 55 E CB 0.977 30.675 29.700 -0.003 0.000 1.008 55 E HN 0.474 nan 8.360 nan 0.000 0.420 56 T N 1.026 115.587 114.554 0.011 0.000 2.883 56 T HA 0.513 4.863 4.350 -0.000 0.000 0.301 56 T C -1.633 173.088 174.700 0.036 0.000 1.158 56 T CA -0.696 61.415 62.100 0.019 0.000 1.007 56 T CB 0.771 69.656 68.868 0.027 0.000 1.186 56 T HN 0.287 nan 8.240 nan 0.000 0.499 57 L N 3.119 124.374 121.223 0.054 0.000 2.356 57 L HA 0.698 5.038 4.340 -0.000 0.000 0.277 57 L C -0.802 176.206 176.870 0.230 0.000 0.996 57 L CA -1.119 53.791 54.840 0.117 0.000 0.822 57 L CB 2.147 44.217 42.059 0.017 0.000 1.256 57 L HN 0.421 nan 8.230 nan 0.000 0.413 58 V N 4.335 124.388 119.914 0.231 0.000 2.370 58 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 58 V C -2.043 174.113 176.094 0.104 0.000 1.023 58 V CA -1.797 60.606 62.300 0.171 0.000 0.857 58 V CB 1.500 33.367 31.823 0.073 0.000 0.985 58 V HN 0.581 nan 8.190 nan 0.000 0.443 59 P HA 0.091 nan 4.420 nan 0.000 0.271 59 P C 0.281 177.392 177.300 -0.316 0.000 1.226 59 P CA 0.250 62.995 63.100 -0.593 0.000 0.765 59 P CB 1.493 32.938 31.700 -0.424 0.000 0.835 60 V N 0.021 119.735 119.914 -0.333 0.000 3.380 60 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 60 V C 0.599 176.598 176.094 -0.159 0.000 1.434 60 V CA 0.084 62.280 62.300 -0.173 0.000 1.075 60 V CB -0.410 31.350 31.823 -0.105 0.000 0.954 60 V HN 0.870 nan 8.190 nan 0.000 0.444 61 G N -0.430 108.240 108.800 -0.216 0.000 2.528 61 G HA2 0.484 4.444 3.960 -0.000 0.000 0.681 61 G HA3 0.484 4.444 3.960 -0.000 0.000 0.681 61 G C 0.150 174.967 174.900 -0.138 0.000 1.340 61 G CA -0.436 44.575 45.100 -0.149 0.000 0.855 61 G HN 1.760 nan 8.290 nan 0.000 0.649 62 A N -0.234 122.527 122.820 -0.097 0.000 2.640 62 A HA 0.374 4.694 4.320 -0.000 0.000 0.300 62 A C 2.632 180.180 177.584 -0.061 0.000 1.499 62 A CA 2.087 54.087 52.037 -0.062 0.000 0.759 62 A CB -1.404 17.572 19.000 -0.041 0.000 1.048 62 A HN 3.210 nan 8.150 nan 0.000 0.450 63 G N -2.292 106.451 108.800 -0.095 0.000 2.153 63 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.252 63 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.252 63 G C 0.237 175.125 174.900 -0.019 0.000 0.994 63 G CA 0.865 45.951 45.100 -0.024 0.000 0.698 63 G HN 1.891 nan 8.290 nan 0.000 0.521 64 S N -0.691 114.889 115.700 -0.200 0.000 2.549 64 S HA 0.865 5.335 4.470 -0.000 0.000 0.297 64 S C -0.670 173.722 174.600 -0.347 0.000 1.115 64 S CA -0.430 57.710 58.200 -0.101 0.000 1.059 64 S CB 1.255 64.420 63.200 -0.059 0.000 1.046 64 S HN 0.337 nan 8.310 nan 0.000 0.506 65 F N 1.926 121.877 119.950 0.002 0.000 2.578 65 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 65 F C 0.094 175.895 175.800 0.002 0.000 1.094 65 F CA -1.080 56.921 58.000 0.002 0.000 0.923 65 F CB 1.188 40.189 39.000 0.002 0.000 1.230 65 F HN 0.453 nan 8.300 nan 0.000 0.450 66 I N -0.728 119.945 120.570 0.171 0.000 2.910 66 I HA 0.658 4.828 4.170 -0.000 0.000 0.310 66 I C -0.730 175.446 176.117 0.100 0.000 1.043 66 I CA -1.126 60.236 61.300 0.103 0.000 1.053 66 I CB 1.767 39.799 38.000 0.053 0.000 1.242 66 I HN 0.244 nan 8.210 nan 0.000 0.452 67 K N 2.302 122.740 120.400 0.064 0.000 2.118 67 K HA 0.834 5.154 4.320 -0.000 0.000 0.267 67 K C -0.715 175.906 176.600 0.036 0.000 0.991 67 K CA -0.408 55.907 56.287 0.046 0.000 0.916 67 K CB 1.757 34.275 32.500 0.031 0.000 1.041 67 K HN 0.939 nan 8.250 nan 0.000 0.455 68 A N 2.162 125.001 122.820 0.031 0.000 2.610 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 68 A C -1.491 176.103 177.584 0.018 0.000 1.086 68 A CA -0.668 51.383 52.037 0.024 0.000 0.677 68 A CB 1.252 20.268 19.000 0.027 0.000 1.278 68 A HN 0.637 nan 8.150 nan 0.000 0.414 69 E N 0.701 120.909 120.200 0.013 0.000 2.176 69 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 69 E C -0.893 175.712 176.600 0.008 0.000 0.893 69 E CA -0.550 55.855 56.400 0.008 0.000 0.761 69 E CB 1.379 31.082 29.700 0.005 0.000 1.133 69 E HN 0.583 nan 8.360 nan 0.000 0.409 70 L N 3.310 124.537 121.223 0.007 0.000 2.514 70 L HA 0.122 4.462 4.340 -0.000 0.000 0.280 70 L C 0.276 177.148 176.870 0.004 0.000 1.223 70 L CA 0.790 55.634 54.840 0.006 0.000 0.864 70 L CB 0.184 42.245 42.059 0.002 0.000 1.118 70 L HN 0.367 nan 8.230 nan 0.000 0.494 71 K N 2.060 122.463 120.400 0.006 0.000 2.468 71 K HA 0.167 4.487 4.320 -0.000 0.000 0.252 71 K C -1.057 175.548 176.600 0.007 0.000 0.932 71 K CA -0.683 55.607 56.287 0.005 0.000 0.794 71 K CB 1.317 33.821 32.500 0.007 0.000 1.241 71 K HN 0.584 nan 8.250 nan 0.000 0.428 72 D N 3.023 123.426 120.400 0.005 0.000 2.697 72 D HA -0.162 4.478 4.640 -0.000 0.000 0.235 72 D C 0.802 177.109 176.300 0.012 0.000 1.167 72 D CA 1.531 55.535 54.000 0.008 0.000 0.656 72 D CB -0.950 39.858 40.800 0.013 0.000 1.025 72 D HN 0.873 nan 8.370 nan 0.000 0.419 73 T N -3.445 111.110 114.554 0.002 0.000 2.946 73 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 73 T C 1.749 176.453 174.700 0.007 0.000 1.104 73 T CA 1.354 63.454 62.100 -0.000 0.000 1.114 73 T CB -0.085 68.768 68.868 -0.025 0.000 0.867 73 T HN 0.302 nan 8.240 nan 0.000 0.513 74 S N 0.104 115.811 115.700 0.011 0.000 2.593 74 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 74 S C 0.303 174.961 174.600 0.096 0.000 0.966 74 S CA -0.626 57.600 58.200 0.044 0.000 0.914 74 S CB -0.199 63.017 63.200 0.026 0.000 0.776 74 S HN 0.686 nan 8.310 nan 0.000 0.523 75 E N 0.447 120.688 120.200 0.070 0.000 2.256 75 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 75 E C -1.714 174.924 176.600 0.063 0.000 0.892 75 E CA -0.846 55.594 56.400 0.066 0.000 0.775 75 E CB 2.433 32.158 29.700 0.042 0.000 1.207 75 E HN 0.098 nan 8.360 nan 0.000 0.420 76 V N 3.861 123.809 119.914 0.057 0.000 2.733 76 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 76 V C -1.161 174.951 176.094 0.029 0.000 1.084 76 V CA -0.599 61.728 62.300 0.046 0.000 0.905 76 V CB 1.576 33.434 31.823 0.057 0.000 1.010 76 V HN 0.625 nan 8.190 nan 0.000 0.424 77 I N 7.652 128.236 120.570 0.023 0.000 2.379 77 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 77 I C 0.096 176.220 176.117 0.012 0.000 1.063 77 I CA 0.275 61.585 61.300 0.016 0.000 1.351 77 I CB 1.035 39.043 38.000 0.014 0.000 1.410 77 I HN 0.504 nan 8.210 nan 0.000 0.505 78 M N 5.259 124.864 119.600 0.008 0.000 2.383 78 M HA 0.260 4.740 4.480 -0.000 0.000 0.325 78 M C 0.007 176.308 176.300 0.001 0.000 1.092 78 M CA -0.506 54.795 55.300 0.003 0.000 0.961 78 M CB 2.080 34.679 32.600 -0.002 0.000 1.672 78 M HN 0.483 nan 8.290 nan 0.000 0.438 79 S N 1.903 117.603 115.700 0.001 0.000 2.510 79 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 79 S C 0.517 175.115 174.600 -0.002 0.000 1.284 79 S CA -0.712 57.488 58.200 -0.000 0.000 1.059 79 S CB 0.438 63.638 63.200 0.000 0.000 0.901 79 S HN 0.648 nan 8.310 nan 0.000 0.491 80 V N 2.137 122.050 119.914 -0.002 0.000 3.319 80 V HA 0.693 4.813 4.120 -0.000 0.000 0.317 80 V C 0.865 176.958 176.094 -0.003 0.000 1.411 80 V CA 0.233 62.531 62.300 -0.003 0.000 1.112 80 V CB -0.988 30.833 31.823 -0.004 0.000 1.031 80 V HN 1.427 nan 8.190 nan 0.000 0.448 81 G N -0.394 108.405 108.800 -0.002 0.000 2.662 81 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 81 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 81 G C 0.313 175.212 174.900 -0.001 0.000 1.271 81 G CA -0.270 44.829 45.100 -0.002 0.000 0.816 81 G HN 1.899 nan 8.290 nan 0.000 0.608 82 A N -0.872 121.947 122.820 -0.001 0.000 2.783 82 A HA 0.368 4.688 4.320 -0.000 0.000 0.292 82 A C 2.516 180.100 177.584 -0.001 0.000 1.495 82 A CA 1.903 53.940 52.037 -0.001 0.000 0.787 82 A CB -1.518 17.482 19.000 -0.001 0.000 1.017 82 A HN 3.307 nan 8.150 nan 0.000 0.516 83 G N -3.811 104.988 108.800 -0.000 0.000 2.148 83 G HA2 0.013 3.973 3.960 -0.000 0.000 0.254 83 G HA3 0.013 3.973 3.960 -0.000 0.000 0.254 83 G C 0.278 175.178 174.900 0.000 0.000 0.981 83 G CA 0.635 45.735 45.100 -0.000 0.000 0.670 83 G HN 1.845 nan 8.290 nan 0.000 0.528 84 V N 0.140 120.054 119.914 0.000 0.000 2.581 84 V HA 0.897 5.017 4.120 -0.000 0.000 0.303 84 V C 0.434 176.529 176.094 0.001 0.000 1.041 84 V CA -0.146 62.154 62.300 0.000 0.000 0.907 84 V CB 1.791 33.614 31.823 -0.000 0.000 0.994 84 V HN 1.285 nan 8.190 nan 0.000 0.442 85 A N 5.087 127.908 122.820 0.001 0.000 2.435 85 A HA 0.938 5.258 4.320 -0.000 0.000 0.304 85 A C -1.139 176.447 177.584 0.003 0.000 1.064 85 A CA -0.546 51.492 52.037 0.002 0.000 0.727 85 A CB 1.352 20.354 19.000 0.003 0.000 1.284 85 A HN 0.722 nan 8.150 nan 0.000 0.415 86 I N 1.243 121.815 120.570 0.003 0.000 2.498 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 86 I C -0.040 176.080 176.117 0.006 0.000 1.032 86 I CA -0.623 60.679 61.300 0.004 0.000 1.073 86 I CB 2.266 40.266 38.000 0.001 0.000 1.251 86 I HN 0.737 nan 8.210 nan 0.000 0.426 87 K N 6.745 127.150 120.400 0.009 0.000 2.339 87 K HA 0.364 4.684 4.320 -0.000 0.000 0.286 87 K C -0.938 175.670 176.600 0.014 0.000 1.050 87 K CA -0.158 56.137 56.287 0.013 0.000 0.956 87 K CB 0.660 33.169 32.500 0.015 0.000 0.990 87 K HN 0.507 nan 8.250 nan 0.000 0.475 88 K N 2.846 123.256 120.400 0.017 0.000 2.385 88 K HA 0.193 4.513 4.320 -0.000 0.000 0.248 88 K C -0.586 176.035 176.600 0.034 0.000 0.955 88 K CA -1.220 55.077 56.287 0.017 0.000 0.816 88 K CB 1.277 33.779 32.500 0.002 0.000 1.250 88 K HN 0.740 nan 8.250 nan 0.000 0.434 89 N N 0.505 119.229 118.700 0.040 0.000 2.347 89 N HA -0.015 4.725 4.740 -0.000 0.000 0.253 89 N C 0.654 176.225 175.510 0.101 0.000 1.274 89 N CA -0.343 52.754 53.050 0.078 0.000 0.941 89 N CB 0.146 38.678 38.487 0.076 0.000 1.200 89 N HN 0.556 nan 8.380 nan 0.000 0.514 90 F N 0.546 120.497 119.950 0.002 0.000 2.063 90 F HA -0.253 4.274 4.527 0.000 0.000 0.298 90 F C 2.143 177.944 175.800 0.002 0.000 1.109 90 F CA 2.522 60.524 58.000 0.003 0.000 1.212 90 F CB -0.436 38.565 39.000 0.003 0.000 0.973 90 F HN 0.811 nan 8.300 nan 0.000 0.480 91 E N -0.606 119.572 120.200 -0.038 0.000 2.051 91 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 91 E C 1.768 178.271 176.600 -0.161 0.000 0.991 91 E CA 1.645 57.955 56.400 -0.151 0.000 0.799 91 E CB -0.782 28.918 29.700 -0.001 0.000 0.748 91 E HN 0.353 nan 8.360 nan 0.000 0.449 92 D N 1.269 121.619 120.400 -0.083 0.000 2.097 92 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 92 D C 2.075 178.315 176.300 -0.100 0.000 0.989 92 D CA 1.832 55.790 54.000 -0.069 0.000 0.827 92 D CB -0.511 40.270 40.800 -0.030 0.000 0.966 92 D HN 0.352 nan 8.370 nan 0.000 0.456 93 A N 0.931 123.681 122.820 -0.117 0.000 1.883 93 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 93 A C 2.137 179.614 177.584 -0.180 0.000 1.186 93 A CA 1.618 53.583 52.037 -0.121 0.000 0.624 93 A CB -0.467 18.479 19.000 -0.090 0.000 0.822 93 A HN 0.100 nan 8.150 nan 0.000 0.444 94 M N -0.739 118.664 119.600 -0.329 0.000 2.213 94 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 94 M C 1.985 178.173 176.300 -0.186 0.000 1.062 94 M CA 1.770 56.878 55.300 -0.320 0.000 1.105 94 M CB -1.324 30.951 32.600 -0.542 0.000 1.385 94 M HN 0.718 nan 8.290 nan 0.000 0.417 95 E N 0.173 120.276 120.200 -0.162 0.000 2.051 95 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 95 E C 1.964 178.520 176.600 -0.073 0.000 0.991 95 E CA 1.698 58.039 56.400 -0.099 0.000 0.799 95 E CB 0.220 29.871 29.700 -0.081 0.000 0.748 95 E HN 0.366 nan 8.360 nan 0.000 0.449 96 S N 0.428 116.085 115.700 -0.071 0.000 2.368 96 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 96 S C 1.943 176.515 174.600 -0.047 0.000 1.030 96 S CA 1.158 59.328 58.200 -0.050 0.000 0.999 96 S CB -0.245 62.929 63.200 -0.042 0.000 0.844 96 S HN 0.296 nan 8.310 nan 0.000 0.459 97 I N 1.155 121.690 120.570 -0.059 0.000 2.179 97 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 97 I C 2.520 178.613 176.117 -0.041 0.000 1.088 97 I CA 1.178 62.449 61.300 -0.048 0.000 1.357 97 I CB -0.243 37.723 38.000 -0.056 0.000 1.051 97 I HN 0.166 nan 8.210 nan 0.000 0.409 98 K N 1.107 121.477 120.400 -0.050 0.000 2.097 98 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 98 K C 2.160 178.742 176.600 -0.029 0.000 1.049 98 K CA 1.666 57.930 56.287 -0.038 0.000 0.933 98 K CB -0.276 32.198 32.500 -0.043 0.000 0.717 98 K HN 0.133 nan 8.250 nan 0.000 0.442 99 S N 0.659 116.341 115.700 -0.031 0.000 2.356 99 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 99 S C 1.921 176.509 174.600 -0.019 0.000 1.032 99 S CA 1.395 59.581 58.200 -0.024 0.000 1.005 99 S CB -0.295 62.891 63.200 -0.024 0.000 0.867 99 S HN 0.407 nan 8.310 nan 0.000 0.449 100 Q N 0.719 120.507 119.800 -0.020 0.000 2.084 100 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 100 Q C 2.243 178.235 176.000 -0.013 0.000 0.978 100 Q CA 1.089 56.882 55.803 -0.016 0.000 0.844 100 Q CB -0.124 28.604 28.738 -0.015 0.000 0.898 100 Q HN 0.469 nan 8.270 nan 0.000 0.426 101 K N 0.382 120.773 120.400 -0.015 0.000 2.026 101 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 101 K C 1.826 178.420 176.600 -0.010 0.000 1.048 101 K CA 1.134 57.414 56.287 -0.012 0.000 0.929 101 K CB -0.160 32.333 32.500 -0.012 0.000 0.713 101 K HN 0.174 nan 8.250 nan 0.000 0.439 102 N N 1.306 119.999 118.700 -0.012 0.000 2.069 102 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 102 N C 1.770 177.275 175.510 -0.009 0.000 1.031 102 N CA 1.241 54.285 53.050 -0.010 0.000 0.852 102 N CB -0.244 38.236 38.487 -0.012 0.000 1.018 102 N HN 0.317 nan 8.380 nan 0.000 0.423 103 E N 0.546 120.740 120.200 -0.009 0.000 2.038 103 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 103 E C 2.080 178.677 176.600 -0.006 0.000 1.000 103 E CA 0.875 57.270 56.400 -0.008 0.000 0.803 103 E CB -0.072 29.623 29.700 -0.008 0.000 0.750 103 E HN 0.253 nan 8.360 nan 0.000 0.448 104 L N 0.885 122.104 121.223 -0.006 0.000 2.083 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 104 L C 2.565 179.433 176.870 -0.005 0.000 1.083 104 L CA 0.916 55.753 54.840 -0.005 0.000 0.752 104 L CB -0.377 41.679 42.059 -0.005 0.000 0.899 104 L HN 0.128 nan 8.230 nan 0.000 0.433 105 E N -0.303 119.894 120.200 -0.005 0.000 2.031 105 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 105 E C 2.359 178.956 176.600 -0.005 0.000 0.994 105 E CA 1.641 58.038 56.400 -0.005 0.000 0.800 105 E CB -0.452 29.245 29.700 -0.005 0.000 0.752 105 E HN 0.380 nan 8.360 nan 0.000 0.447 106 S N 0.306 116.003 115.700 -0.005 0.000 2.374 106 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 106 S C 2.068 176.665 174.600 -0.004 0.000 1.037 106 S CA 2.082 60.279 58.200 -0.005 0.000 1.024 106 S CB -0.348 62.849 63.200 -0.005 0.000 0.861 106 S HN 0.230 nan 8.310 nan 0.000 0.456 107 T N 2.039 116.590 114.554 -0.004 0.000 2.833 107 T HA 0.008 4.358 4.350 -0.000 0.000 0.269 107 T C 1.618 176.316 174.700 -0.003 0.000 1.054 107 T CA 1.249 63.347 62.100 -0.003 0.000 1.135 107 T CB -0.373 68.494 68.868 -0.003 0.000 0.869 107 T HN 0.265 nan 8.240 nan 0.000 0.466 108 L N 1.024 122.245 121.223 -0.003 0.000 2.109 108 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 108 L C 2.482 179.350 176.870 -0.004 0.000 1.086 108 L CA 1.609 56.447 54.840 -0.003 0.000 0.760 108 L CB -0.634 41.424 42.059 -0.003 0.000 0.910 108 L HN 0.241 nan 8.230 nan 0.000 0.437 109 Q N -0.661 119.137 119.800 -0.004 0.000 2.030 109 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 109 Q C 2.171 178.168 176.000 -0.006 0.000 0.986 109 Q CA 2.096 57.896 55.803 -0.005 0.000 0.843 109 Q CB -0.205 28.530 28.738 -0.005 0.000 0.904 109 Q HN 0.464 nan 8.270 nan 0.000 0.420 110 K N 0.325 120.722 120.400 -0.005 0.000 2.026 110 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 110 K C 2.095 178.692 176.600 -0.006 0.000 1.048 110 K CA 1.482 57.766 56.287 -0.005 0.000 0.929 110 K CB -0.142 32.355 32.500 -0.004 0.000 0.713 110 K HN 0.208 nan 8.250 nan 0.000 0.439 111 M N 0.217 119.815 119.600 -0.004 0.000 2.202 111 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 111 M C 2.314 178.610 176.300 -0.006 0.000 1.063 111 M CA 1.626 56.924 55.300 -0.004 0.000 1.097 111 M CB -0.607 31.992 32.600 -0.002 0.000 1.382 111 M HN 0.392 nan 8.290 nan 0.000 0.413 112 G N 0.183 108.979 108.800 -0.007 0.000 2.421 112 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 112 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 112 G C 1.422 176.314 174.900 -0.012 0.000 1.171 112 G CA 0.637 45.732 45.100 -0.008 0.000 0.775 112 G HN 0.352 nan 8.290 nan 0.000 0.543 113 E N 1.277 121.470 120.200 -0.012 0.000 2.023 113 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 113 E C 2.536 179.123 176.600 -0.021 0.000 1.003 113 E CA 0.926 57.317 56.400 -0.016 0.000 0.809 113 E CB -0.496 29.196 29.700 -0.013 0.000 0.755 113 E HN 0.308 nan 8.360 nan 0.000 0.449 114 N N 1.097 119.787 118.700 -0.017 0.000 2.091 114 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 114 N C 1.982 177.475 175.510 -0.028 0.000 1.021 114 N CA 0.895 53.933 53.050 -0.020 0.000 0.862 114 N CB -0.500 37.981 38.487 -0.011 0.000 1.018 114 N HN 0.105 nan 8.380 nan 0.000 0.429 115 L N 1.516 122.726 121.223 -0.022 0.000 2.141 115 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 115 L C 2.429 179.277 176.870 -0.036 0.000 1.094 115 L CA 1.352 56.178 54.840 -0.025 0.000 0.763 115 L CB -0.403 41.648 42.059 -0.014 0.000 0.908 115 L HN 0.038 nan 8.230 nan 0.000 0.437 116 R N -0.547 119.933 120.500 -0.034 0.000 2.075 116 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 116 R C 2.277 178.544 176.300 -0.055 0.000 1.140 116 R CA 1.624 57.702 56.100 -0.037 0.000 0.928 116 R CB -0.628 29.654 30.300 -0.029 0.000 0.834 116 R HN 0.461 nan 8.270 nan 0.000 0.429 117 A N 1.306 124.090 122.820 -0.060 0.000 1.881 117 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 117 A C 2.226 179.730 177.584 -0.132 0.000 1.215 117 A CA 2.174 54.163 52.037 -0.082 0.000 0.648 117 A CB -0.959 17.997 19.000 -0.073 0.000 0.832 117 A HN 0.450 nan 8.150 nan 0.000 0.455 118 I N 0.029 120.507 120.570 -0.152 0.000 2.118 118 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 118 I C 2.897 178.894 176.117 -0.200 0.000 1.070 118 I CA 2.135 63.287 61.300 -0.247 0.000 1.327 118 I CB -0.982 36.916 38.000 -0.171 0.000 1.034 118 I HN 0.618 nan 8.210 nan 0.000 0.405 119 T N -2.081 112.408 114.554 -0.108 0.000 2.833 119 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 119 T C 1.416 176.073 174.700 -0.071 0.000 1.054 119 T CA 1.743 63.801 62.100 -0.070 0.000 1.135 119 T CB -0.500 68.344 68.868 -0.040 0.000 0.869 119 T HN 0.241 nan 8.240 nan 0.000 0.466 120 D N 1.865 122.217 120.400 -0.080 0.000 2.084 120 D HA -0.015 4.625 4.640 -0.000 0.000 0.196 120 D C 2.138 178.393 176.300 -0.075 0.000 0.985 120 D CA 1.513 55.474 54.000 -0.065 0.000 0.826 120 D CB -0.424 40.340 40.800 -0.060 0.000 0.978 120 D HN 0.684 nan 8.370 nan 0.000 0.456 121 I N -1.920 118.577 120.570 -0.121 0.000 2.361 121 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 121 I C 1.964 178.031 176.117 -0.083 0.000 1.133 121 I CA 1.118 62.346 61.300 -0.119 0.000 1.413 121 I CB -0.368 37.511 38.000 -0.202 0.000 1.073 121 I HN -0.047 nan 8.210 nan 0.000 0.424 122 M N 0.253 119.794 119.600 -0.099 0.000 2.159 122 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 122 M C 2.289 178.592 176.300 0.004 0.000 1.063 122 M CA 1.653 56.946 55.300 -0.011 0.000 1.110 122 M CB -0.361 32.239 32.600 -0.001 0.000 1.374 122 M HN 0.328 nan 8.290 nan 0.000 0.411 123 M N 0.042 119.633 119.600 -0.015 0.000 2.213 123 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 123 M C 1.739 178.038 176.300 -0.001 0.000 1.062 123 M CA 1.665 56.961 55.300 -0.007 0.000 1.105 123 M CB -0.859 31.733 32.600 -0.014 0.000 1.385 123 M HN 0.218 nan 8.290 nan 0.000 0.417 124 K N -0.367 120.032 120.400 -0.002 0.000 2.361 124 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 124 K C 1.831 178.441 176.600 0.016 0.000 1.039 124 K CA 0.328 56.617 56.287 0.004 0.000 1.001 124 K CB 0.313 32.812 32.500 -0.001 0.000 0.795 124 K HN 0.326 nan 8.250 nan 0.000 0.495 125 L N -0.221 121.018 121.223 0.028 0.000 2.354 125 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 125 L C 2.057 178.947 176.870 0.034 0.000 1.091 125 L CA 0.454 55.320 54.840 0.042 0.000 0.828 125 L CB -0.092 42.013 42.059 0.077 0.000 0.973 125 L HN 0.003 nan 8.230 nan 0.000 0.461 126 S N 0.597 116.314 115.700 0.029 0.000 2.368 126 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 126 S C -0.539 174.071 174.600 0.016 0.000 1.030 126 S CA 1.235 59.449 58.200 0.023 0.000 0.999 126 S CB -0.938 62.274 63.200 0.020 0.000 0.844 126 S HN 0.261 nan 8.310 nan 0.000 0.459 127 P HA -0.086 nan 4.420 nan 0.000 0.221 127 P C 1.263 178.569 177.300 0.010 0.000 1.145 127 P CA 1.029 64.135 63.100 0.010 0.000 0.795 127 P CB -0.042 31.663 31.700 0.008 0.000 0.775 128 Q N -0.945 118.863 119.800 0.013 0.000 2.089 128 Q HA 0.056 4.396 4.340 -0.000 0.000 0.195 128 Q C 2.218 178.225 176.000 0.012 0.000 0.963 128 Q CA 1.224 57.034 55.803 0.013 0.000 0.834 128 Q CB -0.712 28.035 28.738 0.015 0.000 0.906 128 Q HN 0.150 nan 8.270 nan 0.000 0.452 129 A N 1.490 124.319 122.820 0.014 0.000 2.019 129 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 129 A C 1.898 179.488 177.584 0.010 0.000 1.164 129 A CA 1.113 53.158 52.037 0.012 0.000 0.644 129 A CB -0.153 18.856 19.000 0.015 0.000 0.805 129 A HN 0.170 nan 8.150 nan 0.000 0.449 130 E N 0.023 120.229 120.200 0.010 0.000 2.158 130 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 130 E C 1.664 178.268 176.600 0.006 0.000 0.982 130 E CA 0.943 57.348 56.400 0.008 0.000 0.823 130 E CB -0.217 29.488 29.700 0.007 0.000 0.766 130 E HN 0.759 nan 8.360 nan 0.000 0.468 131 E N 0.337 120.541 120.200 0.006 0.000 2.299 131 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 131 E C 2.137 178.739 176.600 0.005 0.000 0.998 131 E CA 0.087 56.490 56.400 0.005 0.000 0.851 131 E CB 0.204 29.907 29.700 0.005 0.000 0.795 131 E HN 0.194 nan 8.360 nan 0.000 0.492 132 L N 0.421 121.647 121.223 0.005 0.000 2.131 132 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 132 L C 2.449 179.321 176.870 0.004 0.000 1.087 132 L CA 0.288 55.131 54.840 0.004 0.000 0.767 132 L CB -0.292 41.770 42.059 0.005 0.000 0.917 132 L HN 0.182 nan 8.230 nan 0.000 0.441 133 L N 0.824 122.050 121.223 0.004 0.000 2.083 133 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 133 L C 2.582 179.453 176.870 0.003 0.000 1.083 133 L CA 1.922 56.764 54.840 0.003 0.000 0.752 133 L CB -0.676 41.386 42.059 0.004 0.000 0.899 133 L HN 0.127 nan 8.230 nan 0.000 0.433 134 A N -0.804 122.018 122.820 0.003 0.000 2.067 134 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 134 A C 2.378 179.963 177.584 0.002 0.000 1.158 134 A CA 1.446 53.485 52.037 0.003 0.000 0.661 134 A CB -0.852 18.150 19.000 0.003 0.000 0.801 134 A HN 0.571 nan 8.150 nan 0.000 0.452 135 A N -0.875 121.947 122.820 0.002 0.000 1.874 135 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 135 A C 2.186 179.771 177.584 0.002 0.000 1.189 135 A CA 1.337 53.375 52.037 0.002 0.000 0.615 135 A CB -1.028 17.974 19.000 0.002 0.000 0.830 135 A HN 0.723 nan 8.150 nan 0.000 0.443 136 V N -0.844 119.071 119.914 0.002 0.000 2.720 136 V HA 0.175 4.295 4.120 -0.000 0.000 0.256 136 V C 1.069 177.163 176.094 0.001 0.000 1.082 136 V CA 1.566 63.867 62.300 0.001 0.000 1.101 136 V CB -0.657 31.166 31.823 0.001 0.000 0.693 136 V HN 0.712 nan 8.190 nan 0.000 0.479 137 A N 0.000 122.821 122.820 0.001 0.000 2.254 137 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 137 A CA 0.000 52.038 52.037 0.001 0.000 0.836 137 A CB 0.000 19.001 19.000 0.001 0.000 0.831 137 A HN 0.000 nan 8.150 nan 0.000 0.486