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 2i0f_1_D DATA FIRST_RESID 12 DATA SEQUENCE APHLLIVEAR FYDDLADALL DGAKAALDEA GATYDVVTVP GALEIPATIS DATA SEQUENCE FALDGADNGG TEYDGFVALG TVIRGETYHF DIVSNESCRA LTDLSVEESI DATA SEQUENCE AIGNGILTVE NEEQAWVHAR REDKDKGGFA ARAALTMIGL RKKFGA 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.614 177.584 0.051 0.000 1.274 12 A CA 0.000 52.055 52.037 0.030 0.000 0.836 12 A CB 0.000 19.018 19.000 0.030 0.000 0.831 13 P HA 0.311 nan 4.420 nan 0.000 0.263 13 P C -0.732 176.639 177.300 0.119 0.000 1.195 13 P CA 0.673 63.816 63.100 0.071 0.000 0.762 13 P CB 0.141 31.871 31.700 0.049 0.000 0.799 14 H N 4.014 123.100 119.070 0.026 0.000 2.623 14 H HA 0.320 4.877 4.556 0.002 0.000 0.299 14 H C -0.607 174.796 175.328 0.126 0.000 1.052 14 H CA -0.457 55.626 56.048 0.058 0.000 1.231 14 H CB 0.122 29.876 29.762 -0.013 0.000 1.389 14 H HN 0.151 nan 8.280 nan 0.000 0.469 15 L N 4.684 125.788 121.223 -0.197 0.000 2.375 15 L HA 0.322 4.664 4.340 0.003 0.000 0.268 15 L C -0.373 176.299 176.870 -0.330 0.000 1.058 15 L CA -1.139 53.569 54.840 -0.219 0.000 0.803 15 L CB 1.150 43.126 42.059 -0.137 0.000 1.212 15 L HN 0.566 nan 8.230 nan 0.000 0.451 16 L N 2.630 123.499 121.223 -0.591 0.000 2.319 16 L HA 0.497 4.839 4.340 0.003 0.000 0.281 16 L C -0.499 176.184 176.870 -0.311 0.000 1.005 16 L CA 0.056 54.483 54.840 -0.688 0.000 0.828 16 L CB 0.992 42.183 42.059 -1.446 0.000 1.227 16 L HN 0.341 nan 8.230 nan 0.000 0.415 17 I N 6.246 126.711 120.570 -0.174 0.000 2.297 17 I HA 0.308 4.480 4.170 0.003 0.000 0.291 17 I C -0.649 175.431 176.117 -0.061 0.000 1.033 17 I CA -0.670 60.561 61.300 -0.114 0.000 1.253 17 I CB 1.325 39.240 38.000 -0.141 0.000 1.396 17 I HN 0.295 nan 8.210 nan 0.000 0.476 18 V N 6.817 126.708 119.914 -0.038 0.000 2.347 18 V HA 0.292 4.413 4.120 0.003 0.000 0.280 18 V C -0.030 176.050 176.094 -0.024 0.000 1.021 18 V CA -0.598 61.688 62.300 -0.024 0.000 0.847 18 V CB 1.325 33.133 31.823 -0.025 0.000 0.990 18 V HN 0.803 nan 8.190 nan 0.000 0.444 19 E N 4.000 124.192 120.200 -0.012 0.000 2.227 19 E HA 0.869 5.221 4.350 0.003 0.000 0.268 19 E C -0.726 175.880 176.600 0.008 0.000 0.907 19 E CA -1.012 55.384 56.400 -0.006 0.000 0.786 19 E CB 2.372 32.070 29.700 -0.004 0.000 1.191 19 E HN 0.653 nan 8.360 nan 0.000 0.411 20 A N 3.138 125.968 122.820 0.017 0.000 2.318 20 A HA 0.627 4.949 4.320 0.003 0.000 0.324 20 A C -0.603 177.023 177.584 0.070 0.000 1.170 20 A CA -0.983 51.076 52.037 0.036 0.000 0.810 20 A CB 0.666 19.684 19.000 0.030 0.000 1.198 20 A HN 0.739 nan 8.150 nan 0.000 0.484 21 R N 1.519 122.071 120.500 0.086 0.000 2.538 21 R HA 0.644 4.985 4.340 0.003 0.000 0.292 21 R C -1.321 175.065 176.300 0.144 0.000 1.008 21 R CA -0.567 55.603 56.100 0.117 0.000 0.896 21 R CB 0.963 31.306 30.300 0.071 0.000 1.187 21 R HN 0.594 nan 8.270 nan 0.000 0.440 22 F N 2.083 122.007 119.950 -0.045 0.000 2.699 22 F HA 0.381 4.910 4.527 0.003 0.000 0.295 22 F C -0.703 174.891 175.800 -0.343 0.000 1.052 22 F CA -0.230 57.603 58.000 -0.278 0.000 1.239 22 F CB 0.945 39.629 39.000 -0.527 0.000 1.018 22 F HN 0.502 nan 8.300 nan 0.000 0.627 23 Y N 1.722 122.025 120.300 0.006 0.000 2.960 23 Y HA 0.301 4.853 4.550 0.002 0.000 0.343 23 Y C 1.123 177.004 175.900 -0.031 0.000 1.106 23 Y CA -1.767 56.296 58.100 -0.062 0.000 1.221 23 Y CB -0.704 37.773 38.460 0.028 0.000 1.232 23 Y HN -0.029 nan 8.280 nan 0.000 0.577 24 D N 1.099 121.535 120.400 0.061 0.000 2.347 24 D HA -0.284 4.358 4.640 0.003 0.000 0.189 24 D C 1.210 177.567 176.300 0.095 0.000 1.020 24 D CA 2.283 56.320 54.000 0.061 0.000 0.875 24 D CB 0.216 41.037 40.800 0.035 0.000 0.928 24 D HN 0.582 nan 8.370 nan 0.000 0.454 25 D N 0.499 120.995 120.400 0.160 0.000 2.137 25 D HA -0.155 4.487 4.640 0.003 0.000 0.193 25 D C 2.533 178.851 176.300 0.029 0.000 0.993 25 D CA 0.560 54.720 54.000 0.267 0.000 0.846 25 D CB -0.744 40.370 40.800 0.523 0.000 0.990 25 D HN 0.237 nan 8.370 nan 0.000 0.448 26 L N 0.880 121.937 121.223 -0.276 0.000 2.089 26 L HA -0.259 4.082 4.340 0.003 0.000 0.213 26 L C 2.603 179.249 176.870 -0.374 0.000 1.079 26 L CA 1.356 55.721 54.840 -0.793 0.000 0.758 26 L CB -0.410 41.232 42.059 -0.695 0.000 0.891 26 L HN 0.024 nan 8.230 nan 0.000 0.433 27 A N -0.707 122.038 122.820 -0.125 0.000 1.972 27 A HA -0.216 4.105 4.320 0.003 0.000 0.219 27 A C 1.919 179.476 177.584 -0.044 0.000 1.169 27 A CA 1.832 53.838 52.037 -0.051 0.000 0.635 27 A CB -0.388 18.626 19.000 0.024 0.000 0.810 27 A HN 0.412 nan 8.150 nan 0.000 0.446 28 D N 0.150 120.537 120.400 -0.021 0.000 2.103 28 D HA -0.029 4.613 4.640 0.003 0.000 0.199 28 D C 2.305 178.611 176.300 0.010 0.000 0.978 28 D CA 1.388 55.400 54.000 0.020 0.000 0.829 28 D CB -0.430 40.414 40.800 0.073 0.000 0.981 28 D HN 0.406 nan 8.370 nan 0.000 0.464 29 A N 1.096 123.905 122.820 -0.018 0.000 1.948 29 A HA -0.166 4.156 4.320 0.003 0.000 0.220 29 A C 2.392 179.959 177.584 -0.029 0.000 1.177 29 A CA 1.084 53.123 52.037 0.003 0.000 0.636 29 A CB -0.749 18.215 19.000 -0.060 0.000 0.815 29 A HN 0.193 nan 8.150 nan 0.000 0.449 30 L N -1.546 119.631 121.223 -0.077 0.000 2.095 30 L HA -0.079 4.262 4.340 0.003 0.000 0.204 30 L C 2.492 179.337 176.870 -0.041 0.000 1.080 30 L CA 0.855 55.659 54.840 -0.060 0.000 0.759 30 L CB -0.407 41.603 42.059 -0.082 0.000 0.914 30 L HN 0.444 nan 8.230 nan 0.000 0.439 31 L N 0.233 121.435 121.223 -0.035 0.000 2.141 31 L HA -0.231 4.111 4.340 0.003 0.000 0.209 31 L C 2.190 179.042 176.870 -0.031 0.000 1.094 31 L CA 1.820 56.637 54.840 -0.038 0.000 0.763 31 L CB -0.805 41.245 42.059 -0.015 0.000 0.908 31 L HN 0.327 nan 8.230 nan 0.000 0.437 32 D N -0.912 119.488 120.400 0.000 0.000 2.097 32 D HA -0.172 4.469 4.640 0.003 0.000 0.195 32 D C 1.994 178.301 176.300 0.012 0.000 0.989 32 D CA 1.411 55.423 54.000 0.021 0.000 0.827 32 D CB -0.115 40.712 40.800 0.045 0.000 0.966 32 D HN 0.419 nan 8.370 nan 0.000 0.456 33 G N 0.818 109.626 108.800 0.012 0.000 2.421 33 G HA2 -0.198 3.763 3.960 0.003 0.000 0.216 33 G HA3 -0.198 3.763 3.960 0.003 0.000 0.216 33 G C 1.846 176.741 174.900 -0.008 0.000 1.171 33 G CA 1.760 46.874 45.100 0.023 0.000 0.775 33 G HN 0.480 nan 8.290 nan 0.000 0.543 34 A N 0.817 123.608 122.820 -0.048 0.000 1.865 34 A HA -0.039 4.283 4.320 0.003 0.000 0.217 34 A C 2.313 179.780 177.584 -0.195 0.000 1.191 34 A CA 2.058 54.028 52.037 -0.111 0.000 0.623 34 A CB -0.429 18.485 19.000 -0.143 0.000 0.826 34 A HN 0.366 nan 8.150 nan 0.000 0.444 35 K N -0.429 119.843 120.400 -0.214 0.000 2.063 35 K HA -0.101 4.221 4.320 0.003 0.000 0.208 35 K C 2.356 178.940 176.600 -0.026 0.000 1.048 35 K CA 1.103 57.245 56.287 -0.242 0.000 0.928 35 K CB -0.357 32.117 32.500 -0.044 0.000 0.713 35 K HN 0.462 nan 8.250 nan 0.000 0.442 36 A N 1.695 124.516 122.820 0.003 0.000 1.851 36 A HA -0.177 4.145 4.320 0.003 0.000 0.216 36 A C 2.426 180.026 177.584 0.027 0.000 1.195 36 A CA 2.085 54.144 52.037 0.036 0.000 0.622 36 A CB -0.937 18.084 19.000 0.034 0.000 0.831 36 A HN 0.345 nan 8.150 nan 0.000 0.444 37 A N -0.493 122.326 122.820 -0.002 0.000 1.917 37 A HA -0.127 4.195 4.320 0.003 0.000 0.219 37 A C 2.206 179.790 177.584 -0.000 0.000 1.182 37 A CA 1.751 53.781 52.037 -0.012 0.000 0.633 37 A CB -0.661 18.321 19.000 -0.029 0.000 0.819 37 A HN 0.500 nan 8.150 nan 0.000 0.448 38 L N -0.891 120.328 121.223 -0.008 0.000 2.109 38 L HA -0.138 4.204 4.340 0.003 0.000 0.207 38 L C 2.137 179.101 176.870 0.157 0.000 1.086 38 L CA 1.176 56.051 54.840 0.058 0.000 0.760 38 L CB -0.594 41.463 42.059 -0.003 0.000 0.910 38 L HN 0.313 nan 8.230 nan 0.000 0.437 39 D N 0.355 120.867 120.400 0.187 0.000 2.084 39 D HA -0.196 4.445 4.640 0.003 0.000 0.194 39 D C 2.046 178.396 176.300 0.085 0.000 0.990 39 D CA 1.275 55.372 54.000 0.161 0.000 0.826 39 D CB -0.089 40.799 40.800 0.148 0.000 0.971 39 D HN 0.311 nan 8.370 nan 0.000 0.453 40 E N 0.345 120.581 120.200 0.060 0.000 2.171 40 E HA -0.133 4.218 4.350 0.003 0.000 0.197 40 E C 1.710 178.326 176.600 0.027 0.000 0.997 40 E CA 1.116 57.537 56.400 0.034 0.000 0.810 40 E CB -0.023 29.689 29.700 0.021 0.000 0.738 40 E HN 0.195 nan 8.360 nan 0.000 0.467 41 A N -0.221 122.618 122.820 0.031 0.000 2.251 41 A HA 0.306 4.628 4.320 0.003 0.000 0.209 41 A C 1.572 179.176 177.584 0.034 0.000 1.187 41 A CA 0.631 52.682 52.037 0.023 0.000 0.823 41 A CB -0.178 18.832 19.000 0.017 0.000 0.846 41 A HN 0.291 nan 8.150 nan 0.000 0.486 42 G N -1.518 107.310 108.800 0.047 0.000 2.198 42 G HA2 0.121 4.083 3.960 0.003 0.000 0.257 42 G HA3 0.121 4.083 3.960 0.003 0.000 0.257 42 G C 0.232 175.166 174.900 0.057 0.000 1.042 42 G CA 0.401 45.528 45.100 0.044 0.000 0.791 42 G HN 1.563 nan 8.290 nan 0.000 0.502 43 A N -0.054 122.820 122.820 0.091 0.000 2.312 43 A HA 0.934 5.255 4.320 0.003 0.000 0.326 43 A C 0.671 178.353 177.584 0.164 0.000 1.172 43 A CA 0.583 52.690 52.037 0.117 0.000 0.821 43 A CB 0.946 20.015 19.000 0.115 0.000 1.166 43 A HN 1.446 nan 8.150 nan 0.000 0.493 44 T N -0.613 114.026 114.554 0.141 0.000 2.912 44 T HA 0.772 5.124 4.350 0.003 0.000 0.280 44 T C -0.502 174.274 174.700 0.126 0.000 0.989 44 T CA -0.244 61.901 62.100 0.076 0.000 0.995 44 T CB 0.848 69.822 68.868 0.177 0.000 1.077 44 T HN 1.448 nan 8.240 nan 0.000 0.531 45 Y N -2.656 117.681 120.300 0.062 0.000 2.732 45 Y HA 0.639 5.190 4.550 0.002 0.000 0.342 45 Y C -1.925 173.980 175.900 0.008 0.000 1.203 45 Y CA -1.478 56.493 58.100 -0.215 0.000 1.092 45 Y CB 0.379 38.752 38.460 -0.145 0.000 1.345 45 Y HN 0.568 nan 8.280 nan 0.000 0.458 46 D N 0.741 121.265 120.400 0.207 0.000 2.350 46 D HA 0.702 5.344 4.640 0.003 0.000 0.238 46 D C -1.214 175.201 176.300 0.193 0.000 0.989 46 D CA -0.541 53.615 54.000 0.259 0.000 0.921 46 D CB 2.957 43.967 40.800 0.350 0.000 1.297 46 D HN 0.463 nan 8.370 nan 0.000 0.490 47 V N 1.104 121.116 119.914 0.162 0.000 2.577 47 V HA 0.413 4.534 4.120 0.003 0.000 0.303 47 V C 0.025 176.165 176.094 0.077 0.000 1.042 47 V CA -0.802 61.556 62.300 0.098 0.000 0.872 47 V CB 1.779 33.669 31.823 0.111 0.000 0.998 47 V HN 0.463 nan 8.190 nan 0.000 0.423 48 V N 1.709 121.653 119.914 0.049 0.000 3.046 48 V HA 0.896 5.017 4.120 0.003 0.000 0.316 48 V C -0.234 175.884 176.094 0.040 0.000 1.104 48 V CA -0.456 61.877 62.300 0.055 0.000 1.006 48 V CB 2.251 34.112 31.823 0.065 0.000 1.058 48 V HN 0.742 nan 8.190 nan 0.000 0.440 49 T N 1.988 116.570 114.554 0.046 0.000 2.887 49 T HA 0.798 5.149 4.350 0.003 0.000 0.288 49 T C -0.447 174.276 174.700 0.039 0.000 1.021 49 T CA -0.348 61.774 62.100 0.038 0.000 1.000 49 T CB 1.616 70.508 68.868 0.040 0.000 1.034 49 T HN 1.491 nan 8.240 nan 0.000 0.467 50 V N 0.580 120.511 119.914 0.029 0.000 3.007 50 V HA 0.669 4.791 4.120 0.003 0.000 0.311 50 V C -2.199 173.913 176.094 0.030 0.000 1.120 50 V CA -2.316 60.000 62.300 0.026 0.000 0.980 50 V CB 2.078 33.902 31.823 0.001 0.000 1.033 50 V HN 0.581 nan 8.190 nan 0.000 0.429 51 P HA 0.173 nan 4.420 nan 0.000 0.221 51 P C 0.613 177.927 177.300 0.023 0.000 1.150 51 P CA 1.537 64.657 63.100 0.034 0.000 0.800 51 P CB 0.421 32.135 31.700 0.023 0.000 0.787 52 G N -1.776 107.029 108.800 0.008 0.000 2.692 52 G HA2 0.457 4.419 3.960 0.003 0.000 0.291 52 G HA3 0.457 4.419 3.960 0.003 0.000 0.291 52 G C 0.669 175.566 174.900 -0.006 0.000 1.423 52 G CA 0.030 45.129 45.100 -0.001 0.000 0.843 52 G HN -0.008 nan 8.290 nan 0.000 0.486 53 A N -0.042 122.776 122.820 -0.002 0.000 1.940 53 A HA -0.014 4.308 4.320 0.003 0.000 0.219 53 A C 2.321 179.882 177.584 -0.039 0.000 1.176 53 A CA 1.610 53.636 52.037 -0.017 0.000 0.631 53 A CB -0.585 18.408 19.000 -0.012 0.000 0.814 53 A HN 0.611 nan 8.150 nan 0.000 0.446 54 L N -1.064 120.137 121.223 -0.037 0.000 2.261 54 L HA -0.191 4.150 4.340 0.003 0.000 0.216 54 L C 2.191 179.022 176.870 -0.066 0.000 1.114 54 L CA 1.369 56.178 54.840 -0.051 0.000 0.777 54 L CB -0.449 41.585 42.059 -0.041 0.000 0.910 54 L HN 0.353 nan 8.230 nan 0.000 0.440 55 E N -0.206 119.957 120.200 -0.061 0.000 2.442 55 E HA -0.016 4.336 4.350 0.003 0.000 0.195 55 E C 2.105 178.622 176.600 -0.139 0.000 1.030 55 E CA 0.284 56.631 56.400 -0.088 0.000 0.869 55 E CB 0.034 29.704 29.700 -0.050 0.000 0.857 55 E HN 0.409 nan 8.360 nan 0.000 0.505 56 I N 1.255 121.758 120.570 -0.112 0.000 2.208 56 I HA -0.211 3.960 4.170 0.003 0.000 0.245 56 I C -0.800 175.206 176.117 -0.186 0.000 1.097 56 I CA 1.125 62.348 61.300 -0.127 0.000 1.363 56 I CB -1.328 36.619 38.000 -0.088 0.000 1.051 56 I HN 0.114 nan 8.210 nan 0.000 0.413 57 P HA -0.186 nan 4.420 nan 0.000 0.215 57 P C 1.565 178.695 177.300 -0.283 0.000 1.157 57 P CA 1.961 64.939 63.100 -0.204 0.000 0.868 57 P CB -0.023 31.586 31.700 -0.153 0.000 0.788 58 A N -1.086 121.538 122.820 -0.327 0.000 1.933 58 A HA -0.181 4.141 4.320 0.003 0.000 0.218 58 A C 2.234 179.208 177.584 -1.015 0.000 1.175 58 A CA 2.379 54.096 52.037 -0.534 0.000 0.628 58 A CB -1.921 16.809 19.000 -0.450 0.000 0.814 58 A HN 0.155 nan 8.150 nan 0.000 0.444 59 T N 0.596 114.680 114.554 -0.782 0.000 2.652 59 T HA -0.152 4.199 4.350 0.003 0.000 0.267 59 T C 1.795 176.272 174.700 -0.371 0.000 1.039 59 T CA 1.647 63.355 62.100 -0.653 0.000 1.153 59 T CB -0.477 68.239 68.868 -0.253 0.000 0.863 59 T HN 0.444 nan 8.240 nan 0.000 0.428 60 I N 1.051 121.433 120.570 -0.313 0.000 2.208 60 I HA -0.219 3.953 4.170 0.003 0.000 0.245 60 I C 2.810 178.772 176.117 -0.257 0.000 1.097 60 I CA 1.127 62.226 61.300 -0.336 0.000 1.363 60 I CB -0.520 37.124 38.000 -0.593 0.000 1.051 60 I HN 0.261 nan 8.210 nan 0.000 0.413 61 S N 0.812 116.352 115.700 -0.267 0.000 2.359 61 S HA -0.199 4.273 4.470 0.003 0.000 0.224 61 S C 2.051 176.723 174.600 0.121 0.000 1.035 61 S CA 1.547 59.682 58.200 -0.109 0.000 1.018 61 S CB -0.446 62.679 63.200 -0.124 0.000 0.876 61 S HN 0.389 nan 8.310 nan 0.000 0.448 62 F N 1.604 121.558 119.950 0.007 0.000 2.046 62 F HA -0.166 4.361 4.527 -0.001 0.000 0.297 62 F C 2.933 178.788 175.800 0.092 0.000 1.123 62 F CA 0.567 58.593 58.000 0.044 0.000 1.199 62 F CB -0.826 38.202 39.000 0.046 0.000 0.972 62 F HN 0.337 nan 8.300 nan 0.000 0.474 63 A N 0.833 123.859 122.820 0.343 0.000 1.927 63 A HA -0.220 4.102 4.320 0.003 0.000 0.220 63 A C 2.158 179.954 177.584 0.352 0.000 1.185 63 A CA 1.735 53.997 52.037 0.374 0.000 0.639 63 A CB -1.239 18.016 19.000 0.424 0.000 0.820 63 A HN 0.422 nan 8.150 nan 0.000 0.451 64 L N -1.077 120.301 121.223 0.258 0.000 2.046 64 L HA -0.215 4.126 4.340 0.003 0.000 0.208 64 L C 2.232 179.202 176.870 0.166 0.000 1.077 64 L CA 1.760 56.725 54.840 0.208 0.000 0.747 64 L CB -0.646 41.466 42.059 0.088 0.000 0.896 64 L HN 0.333 nan 8.230 nan 0.000 0.432 65 D N -0.090 120.405 120.400 0.158 0.000 2.097 65 D HA -0.116 4.525 4.640 0.003 0.000 0.197 65 D C 2.172 178.542 176.300 0.116 0.000 0.984 65 D CA 1.348 55.422 54.000 0.123 0.000 0.826 65 D CB -0.286 40.587 40.800 0.121 0.000 0.973 65 D HN 0.262 nan 8.370 nan 0.000 0.460 66 G N 0.500 109.388 108.800 0.146 0.000 2.469 66 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 66 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 66 G C 1.614 176.579 174.900 0.110 0.000 1.136 66 G CA 1.101 46.275 45.100 0.124 0.000 0.759 66 G HN 0.378 nan 8.290 nan 0.000 0.562 67 A N 0.516 123.420 122.820 0.139 0.000 2.067 67 A HA 0.054 4.376 4.320 0.003 0.000 0.219 67 A C 1.954 179.583 177.584 0.074 0.000 1.158 67 A CA 1.832 53.931 52.037 0.103 0.000 0.661 67 A CB -0.231 18.855 19.000 0.142 0.000 0.801 67 A HN 0.293 nan 8.150 nan 0.000 0.452 68 D N 0.160 120.608 120.400 0.079 0.000 2.348 68 D HA -0.012 4.630 4.640 0.003 0.000 0.216 68 D C 0.025 176.350 176.300 0.042 0.000 0.970 68 D CA 0.612 54.647 54.000 0.058 0.000 0.889 68 D CB 0.041 40.876 40.800 0.059 0.000 0.912 68 D HN 0.325 nan 8.370 nan 0.000 0.524 69 N N -0.351 118.375 118.700 0.043 0.000 2.696 69 N HA 0.242 4.983 4.740 0.003 0.000 0.308 69 N C 0.501 176.025 175.510 0.024 0.000 1.915 69 N CA 0.067 53.135 53.050 0.029 0.000 0.906 69 N CB 1.187 39.691 38.487 0.028 0.000 1.284 69 N HN 0.045 nan 8.380 nan 0.000 0.488 70 G N -0.102 108.710 108.800 0.019 0.000 2.187 70 G HA2 -0.260 3.701 3.960 0.003 0.000 0.261 70 G HA3 -0.260 3.701 3.960 0.003 0.000 0.261 70 G C 0.600 175.503 174.900 0.005 0.000 1.000 70 G CA 0.381 45.486 45.100 0.007 0.000 0.718 70 G HN 0.608 nan 8.290 nan 0.000 0.519 71 G N -1.177 107.636 108.800 0.021 0.000 2.563 71 G HA2 0.562 4.523 3.960 0.003 0.000 0.283 71 G HA3 0.562 4.523 3.960 0.003 0.000 0.283 71 G C 0.410 175.296 174.900 -0.025 0.000 1.309 71 G CA 0.354 45.469 45.100 0.024 0.000 1.022 71 G HN 0.626 nan 8.290 nan 0.000 0.501 72 T N 0.287 114.799 114.554 -0.069 0.000 2.908 72 T HA 0.113 4.465 4.350 0.003 0.000 0.301 72 T C 0.416 174.930 174.700 -0.310 0.000 1.019 72 T CA 0.602 62.531 62.100 -0.285 0.000 1.152 72 T CB 0.959 69.499 68.868 -0.547 0.000 0.966 72 T HN 0.492 nan 8.240 nan 0.000 0.540 73 E N 3.064 123.106 120.200 -0.263 0.000 2.122 73 E HA 0.199 4.551 4.350 0.003 0.000 0.288 73 E C -0.831 175.703 176.600 -0.111 0.000 1.260 73 E CA -0.370 55.962 56.400 -0.114 0.000 1.344 73 E CB -0.525 29.141 29.700 -0.056 0.000 1.337 73 E HN 0.536 nan 8.360 nan 0.000 0.484 74 Y N 0.914 121.234 120.300 0.034 0.000 2.702 74 Y HA -0.076 4.475 4.550 0.001 0.000 0.336 74 Y C 1.485 177.313 175.900 -0.120 0.000 1.235 74 Y CA 0.461 58.487 58.100 -0.123 0.000 1.492 74 Y CB 0.680 38.852 38.460 -0.482 0.000 1.308 74 Y HN 0.390 nan 8.280 nan 0.000 0.589 75 D N 1.038 121.456 120.400 0.030 0.000 2.301 75 D HA 0.152 4.794 4.640 0.003 0.000 0.206 75 D C 0.783 177.086 176.300 0.006 0.000 0.979 75 D CA 0.846 54.867 54.000 0.034 0.000 0.874 75 D CB 0.635 41.459 40.800 0.041 0.000 0.968 75 D HN 0.741 nan 8.370 nan 0.000 0.510 76 G N -0.395 108.308 108.800 -0.162 0.000 2.608 76 G HA2 0.488 4.450 3.960 0.003 0.000 0.291 76 G HA3 0.488 4.450 3.960 0.003 0.000 0.291 76 G C -1.818 172.802 174.900 -0.466 0.000 1.425 76 G CA -0.719 44.320 45.100 -0.101 0.000 0.787 76 G HN -0.069 nan 8.290 nan 0.000 0.484 77 F N -1.072 118.852 119.950 -0.044 0.000 2.603 77 F HA 0.723 5.252 4.527 0.004 0.000 0.317 77 F C -0.151 175.595 175.800 -0.089 0.000 1.066 77 F CA -1.062 56.877 58.000 -0.102 0.000 0.941 77 F CB 2.711 41.642 39.000 -0.114 0.000 1.291 77 F HN 0.298 nan 8.300 nan 0.000 0.472 78 V N 1.916 121.862 119.914 0.055 0.000 2.482 78 V HA 0.738 4.859 4.120 0.003 0.000 0.295 78 V C -0.587 175.503 176.094 -0.006 0.000 1.026 78 V CA -0.902 61.397 62.300 -0.001 0.000 0.856 78 V CB 1.433 33.213 31.823 -0.072 0.000 1.001 78 V HN 0.915 nan 8.190 nan 0.000 0.424 79 A N 6.931 129.747 122.820 -0.006 0.000 2.274 79 A HA 0.909 5.231 4.320 0.003 0.000 0.309 79 A C -0.793 176.772 177.584 -0.031 0.000 1.226 79 A CA -0.333 51.690 52.037 -0.023 0.000 0.853 79 A CB 0.449 19.430 19.000 -0.033 0.000 1.146 79 A HN 0.796 nan 8.150 nan 0.000 0.518 80 L N 2.405 123.609 121.223 -0.033 0.000 2.408 80 L HA 0.854 5.196 4.340 0.003 0.000 0.268 80 L C 0.367 177.223 176.870 -0.022 0.000 0.986 80 L CA -0.454 54.365 54.840 -0.034 0.000 0.820 80 L CB 2.469 44.504 42.059 -0.039 0.000 1.303 80 L HN 0.932 nan 8.230 nan 0.000 0.411 81 G N 0.649 109.435 108.800 -0.024 0.000 2.506 81 G HA2 0.611 4.572 3.960 0.003 0.000 0.292 81 G HA3 0.611 4.572 3.960 0.003 0.000 0.292 81 G C -1.663 173.232 174.900 -0.008 0.000 1.425 81 G CA -0.363 44.739 45.100 0.004 0.000 0.788 81 G HN 0.324 nan 8.290 nan 0.000 0.490 82 T N -0.074 114.504 114.554 0.041 0.000 2.921 82 T HA 0.575 4.927 4.350 0.003 0.000 0.297 82 T C -0.965 173.788 174.700 0.088 0.000 1.013 82 T CA -0.399 61.702 62.100 0.001 0.000 0.990 82 T CB 1.843 70.652 68.868 -0.097 0.000 1.023 82 T HN 0.752 nan 8.240 nan 0.000 0.447 83 V N 4.729 124.669 119.914 0.044 0.000 2.385 83 V HA 0.427 4.549 4.120 0.003 0.000 0.277 83 V C -0.300 175.830 176.094 0.060 0.000 1.012 83 V CA -0.752 61.619 62.300 0.119 0.000 0.832 83 V CB 0.761 32.640 31.823 0.093 0.000 1.028 83 V HN 0.812 nan 8.190 nan 0.000 0.436 84 I N 3.679 124.281 120.570 0.053 0.000 2.365 84 I HA 0.458 4.630 4.170 0.003 0.000 0.291 84 I C 0.752 176.692 176.117 -0.294 0.000 1.004 84 I CA -0.421 60.818 61.300 -0.102 0.000 1.311 84 I CB 0.996 38.919 38.000 -0.129 0.000 1.401 84 I HN 0.490 nan 8.210 nan 0.000 0.491 85 R N 4.960 125.296 120.500 -0.273 0.000 2.272 85 R HA 0.286 4.627 4.340 0.003 0.000 0.334 85 R C 0.463 176.475 176.300 -0.479 0.000 1.117 85 R CA 0.005 55.879 56.100 -0.377 0.000 0.966 85 R CB 0.397 30.591 30.300 -0.177 0.000 1.049 85 R HN 0.940 nan 8.270 nan 0.000 0.477 86 G N 2.767 111.024 108.800 -0.904 0.000 2.964 86 G HA2 -0.012 3.949 3.960 0.003 0.000 0.191 86 G HA3 -0.012 3.949 3.960 0.003 0.000 0.191 86 G C 0.339 175.096 174.900 -0.237 0.000 1.978 86 G CA 0.051 44.829 45.100 -0.537 0.000 0.861 86 G HN 0.640 nan 8.290 nan 0.000 0.584 87 E N -0.954 119.200 120.200 -0.076 0.000 2.406 87 E HA 0.128 4.479 4.350 0.003 0.000 0.204 87 E C 0.607 177.354 176.600 0.245 0.000 0.820 87 E CA -0.005 56.446 56.400 0.086 0.000 1.136 87 E CB 0.367 30.120 29.700 0.088 0.000 1.129 87 E HN 0.263 nan 8.360 nan 0.000 0.530 88 T N 0.639 115.445 114.554 0.421 0.000 2.795 88 T HA -0.045 4.306 4.350 0.003 0.000 0.314 88 T C 0.237 175.276 174.700 0.564 0.000 1.069 88 T CA 0.313 62.689 62.100 0.460 0.000 1.071 88 T CB 0.360 69.468 68.868 0.400 0.000 0.988 88 T HN 0.094 nan 8.240 nan 0.000 0.543 89 Y N -0.113 120.310 120.300 0.206 0.000 2.500 89 Y HA 0.068 4.620 4.550 0.002 0.000 0.270 89 Y C 1.888 177.832 175.900 0.074 0.000 1.134 89 Y CA 0.424 58.614 58.100 0.151 0.000 1.293 89 Y CB 0.008 38.506 38.460 0.063 0.000 1.063 89 Y HN 0.676 nan 8.280 nan 0.000 0.534 90 H N 0.127 119.156 119.070 -0.068 0.000 3.262 90 H HA 0.055 4.613 4.556 0.003 0.000 0.270 90 H C -0.316 174.631 175.328 -0.635 0.000 1.431 90 H CA 0.618 56.471 56.048 -0.325 0.000 1.237 90 H CB -0.789 28.736 29.762 -0.395 0.000 1.443 90 H HN 0.326 nan 8.280 nan 0.000 0.609 91 F N -1.579 118.354 119.950 -0.028 0.000 2.083 91 F HA 0.029 4.558 4.527 0.003 0.000 0.259 91 F C 2.086 177.809 175.800 -0.129 0.000 0.953 91 F CA -0.434 57.538 58.000 -0.047 0.000 1.156 91 F CB 0.191 39.166 39.000 -0.041 0.000 1.297 91 F HN 0.110 nan 8.300 nan 0.000 0.733 92 D N 1.513 121.909 120.400 -0.006 0.000 2.106 92 D HA -0.172 4.469 4.640 0.003 0.000 0.191 92 D C 2.288 178.510 176.300 -0.131 0.000 0.997 92 D CA 1.868 55.791 54.000 -0.128 0.000 0.834 92 D CB -0.407 40.213 40.800 -0.301 0.000 0.956 92 D HN 0.233 nan 8.370 nan 0.000 0.448 93 I N 0.964 121.430 120.570 -0.175 0.000 2.208 93 I HA -0.240 3.931 4.170 0.003 0.000 0.245 93 I C 2.541 178.572 176.117 -0.144 0.000 1.097 93 I CA 0.670 61.877 61.300 -0.155 0.000 1.363 93 I CB -0.243 37.648 38.000 -0.181 0.000 1.051 93 I HN -0.113 nan 8.210 nan 0.000 0.413 94 V N -0.237 119.581 119.914 -0.159 0.000 2.407 94 V HA -0.281 3.841 4.120 0.003 0.000 0.248 94 V C 2.559 178.614 176.094 -0.064 0.000 1.055 94 V CA 2.110 64.343 62.300 -0.113 0.000 1.049 94 V CB -0.471 31.309 31.823 -0.073 0.000 0.662 94 V HN 0.432 nan 8.190 nan 0.000 0.455 95 S N 0.219 115.889 115.700 -0.050 0.000 2.345 95 S HA -0.188 4.283 4.470 0.003 0.000 0.220 95 S C 1.863 176.430 174.600 -0.056 0.000 1.031 95 S CA 2.032 60.206 58.200 -0.043 0.000 0.996 95 S CB -0.345 62.833 63.200 -0.036 0.000 0.882 95 S HN 0.680 nan 8.310 nan 0.000 0.445 96 N N 1.315 119.977 118.700 -0.064 0.000 2.025 96 N HA -0.063 4.678 4.740 0.003 0.000 0.194 96 N C 1.818 177.293 175.510 -0.059 0.000 1.044 96 N CA 1.533 54.547 53.050 -0.060 0.000 0.851 96 N CB -0.357 38.093 38.487 -0.061 0.000 1.036 96 N HN 0.295 nan 8.380 nan 0.000 0.422 97 E N 0.415 120.575 120.200 -0.066 0.000 2.085 97 E HA -0.161 4.191 4.350 0.003 0.000 0.194 97 E C 2.143 178.705 176.600 -0.064 0.000 0.994 97 E CA 1.280 57.642 56.400 -0.065 0.000 0.801 97 E CB -0.695 28.962 29.700 -0.073 0.000 0.743 97 E HN 0.491 nan 8.360 nan 0.000 0.453 98 S N 0.468 116.130 115.700 -0.064 0.000 2.359 98 S HA -0.218 4.253 4.470 0.003 0.000 0.224 98 S C 2.486 177.049 174.600 -0.062 0.000 1.035 98 S CA 1.479 59.642 58.200 -0.063 0.000 1.018 98 S CB -1.041 62.127 63.200 -0.055 0.000 0.876 98 S HN 0.443 nan 8.310 nan 0.000 0.448 99 C N 2.520 121.786 119.300 -0.057 0.000 2.432 99 C HA -0.000 4.461 4.460 0.003 0.000 0.277 99 C C 2.998 177.956 174.990 -0.053 0.000 1.249 99 C CA 1.457 60.444 59.018 -0.053 0.000 1.725 99 C CB -1.495 26.215 27.740 -0.050 0.000 2.028 99 C HN 0.752 nan 8.230 nan 0.000 0.477 100 R N 0.723 121.192 120.500 -0.052 0.000 2.082 100 R HA -0.124 4.217 4.340 0.003 0.000 0.234 100 R C 2.394 178.660 176.300 -0.055 0.000 1.136 100 R CA 2.199 58.269 56.100 -0.050 0.000 0.935 100 R CB -0.771 29.501 30.300 -0.047 0.000 0.842 100 R HN 0.571 nan 8.270 nan 0.000 0.430 101 A N 1.136 123.919 122.820 -0.062 0.000 1.940 101 A HA -0.140 4.181 4.320 0.003 0.000 0.219 101 A C 2.293 179.827 177.584 -0.083 0.000 1.176 101 A CA 1.326 53.320 52.037 -0.072 0.000 0.631 101 A CB -0.541 18.412 19.000 -0.078 0.000 0.814 101 A HN 0.406 nan 8.150 nan 0.000 0.446 102 L N -0.954 120.220 121.223 -0.082 0.000 2.056 102 L HA -0.149 4.193 4.340 0.003 0.000 0.207 102 L C 2.831 179.656 176.870 -0.075 0.000 1.078 102 L CA 1.813 56.600 54.840 -0.089 0.000 0.749 102 L CB -0.781 41.232 42.059 -0.076 0.000 0.901 102 L HN 0.375 nan 8.230 nan 0.000 0.433 103 T N -1.037 113.482 114.554 -0.059 0.000 2.708 103 T HA -0.209 4.142 4.350 0.003 0.000 0.266 103 T C 1.377 176.046 174.700 -0.050 0.000 1.037 103 T CA 1.711 63.783 62.100 -0.047 0.000 1.146 103 T CB -0.270 68.574 68.868 -0.040 0.000 0.865 103 T HN 0.303 nan 8.240 nan 0.000 0.435 104 D N 0.613 120.981 120.400 -0.054 0.000 2.104 104 D HA -0.060 4.581 4.640 0.003 0.000 0.194 104 D C 1.938 178.202 176.300 -0.060 0.000 0.994 104 D CA 0.521 54.490 54.000 -0.052 0.000 0.830 104 D CB -0.348 40.422 40.800 -0.050 0.000 0.959 104 D HN 0.073 nan 8.370 nan 0.000 0.452 105 L N 0.656 121.831 121.223 -0.080 0.000 2.043 105 L HA -0.213 4.128 4.340 0.003 0.000 0.212 105 L C 2.191 179.005 176.870 -0.093 0.000 1.075 105 L CA 2.112 56.891 54.840 -0.101 0.000 0.752 105 L CB -1.004 40.966 42.059 -0.148 0.000 0.891 105 L HN 0.132 nan 8.230 nan 0.000 0.432 106 S N -2.139 113.512 115.700 -0.080 0.000 2.382 106 S HA -0.138 4.334 4.470 0.003 0.000 0.228 106 S C 1.908 176.487 174.600 -0.036 0.000 1.027 106 S CA 1.337 59.504 58.200 -0.054 0.000 0.991 106 S CB -1.057 62.122 63.200 -0.034 0.000 0.823 106 S HN 0.250 nan 8.310 nan 0.000 0.469 107 V N 1.989 121.879 119.914 -0.039 0.000 2.323 107 V HA -0.064 4.057 4.120 0.003 0.000 0.244 107 V C 2.903 178.977 176.094 -0.033 0.000 1.041 107 V CA 2.087 64.366 62.300 -0.034 0.000 1.025 107 V CB -0.920 30.882 31.823 -0.036 0.000 0.656 107 V HN 0.520 nan 8.190 nan 0.000 0.451 108 E N 0.780 120.958 120.200 -0.037 0.000 2.038 108 E HA -0.230 4.122 4.350 0.003 0.000 0.195 108 E C 2.016 178.601 176.600 -0.025 0.000 1.000 108 E CA 1.686 58.067 56.400 -0.032 0.000 0.803 108 E CB -0.182 29.495 29.700 -0.038 0.000 0.750 108 E HN 0.513 nan 8.360 nan 0.000 0.448 109 E N -0.068 120.113 120.200 -0.032 0.000 2.479 109 E HA 0.110 4.461 4.350 0.003 0.000 0.193 109 E C -0.236 176.367 176.600 0.004 0.000 1.049 109 E CA 0.410 56.800 56.400 -0.016 0.000 0.870 109 E CB 0.256 29.934 29.700 -0.037 0.000 0.944 109 E HN 0.099 nan 8.360 nan 0.000 0.492 110 S N 0.694 116.392 115.700 -0.003 0.000 3.608 110 S HA -0.189 4.283 4.470 0.003 0.000 0.382 110 S C 0.306 174.931 174.600 0.043 0.000 0.945 110 S CA 0.711 58.918 58.200 0.011 0.000 1.256 110 S CB -2.097 61.111 63.200 0.013 0.000 0.913 110 S HN 0.440 nan 8.310 nan 0.000 0.518 111 I N -2.646 117.949 120.570 0.043 0.000 2.957 111 I HA 0.926 5.098 4.170 0.003 0.000 0.310 111 I C 0.024 176.206 176.117 0.108 0.000 1.063 111 I CA -1.622 59.739 61.300 0.102 0.000 1.033 111 I CB 2.131 40.203 38.000 0.120 0.000 1.230 111 I HN 0.166 nan 8.210 nan 0.000 0.447 112 A N 5.377 128.298 122.820 0.169 0.000 2.302 112 A HA 0.741 5.062 4.320 0.003 0.000 0.295 112 A C -0.455 177.242 177.584 0.189 0.000 1.235 112 A CA -0.265 51.858 52.037 0.143 0.000 0.876 112 A CB -0.188 18.886 19.000 0.122 0.000 1.133 112 A HN 0.644 nan 8.150 nan 0.000 0.533 113 I N 2.623 123.261 120.570 0.113 0.000 2.466 113 I HA 0.401 4.573 4.170 0.003 0.000 0.289 113 I C 0.651 176.802 176.117 0.057 0.000 1.026 113 I CA -0.565 60.796 61.300 0.102 0.000 1.078 113 I CB 2.318 40.333 38.000 0.025 0.000 1.249 113 I HN 0.695 nan 8.210 nan 0.000 0.429 114 G N 4.128 112.960 108.800 0.054 0.000 2.327 114 G HA2 0.140 4.102 3.960 0.003 0.000 0.302 114 G HA3 0.140 4.102 3.960 0.003 0.000 0.302 114 G C -0.355 174.554 174.900 0.015 0.000 1.113 114 G CA -0.344 44.774 45.100 0.030 0.000 0.921 114 G HN 0.576 nan 8.290 nan 0.000 0.425 115 N N 2.112 120.816 118.700 0.008 0.000 2.439 115 N HA 0.213 4.955 4.740 0.003 0.000 0.243 115 N C 0.873 176.374 175.510 -0.016 0.000 1.088 115 N CA -0.193 52.850 53.050 -0.011 0.000 0.940 115 N CB 1.283 39.758 38.487 -0.019 0.000 1.180 115 N HN 0.445 nan 8.380 nan 0.000 0.505 116 G N 3.565 112.351 108.800 -0.023 0.000 3.805 116 G HA2 0.223 4.184 3.960 0.003 0.000 0.290 116 G HA3 0.223 4.184 3.960 0.003 0.000 0.290 116 G C 0.401 175.269 174.900 -0.052 0.000 1.077 116 G CA -0.271 44.809 45.100 -0.033 0.000 0.852 116 G HN 0.565 nan 8.290 nan 0.000 0.531 117 I N 2.210 122.746 120.570 -0.055 0.000 2.308 117 I HA 0.199 4.370 4.170 0.003 0.000 0.293 117 I C 0.068 176.135 176.117 -0.084 0.000 1.078 117 I CA -0.288 60.977 61.300 -0.058 0.000 1.292 117 I CB 1.111 39.082 38.000 -0.048 0.000 1.423 117 I HN -0.101 nan 8.210 nan 0.000 0.493 118 L N 6.640 127.804 121.223 -0.098 0.000 2.349 118 L HA 0.303 4.645 4.340 0.003 0.000 0.275 118 L C 0.123 176.924 176.870 -0.115 0.000 1.115 118 L CA -0.033 54.721 54.840 -0.144 0.000 0.820 118 L CB 0.672 42.636 42.059 -0.159 0.000 1.135 118 L HN 0.533 nan 8.230 nan 0.000 0.445 119 T N 2.986 117.457 114.554 -0.139 0.000 3.064 119 T HA 0.398 4.749 4.350 0.003 0.000 0.367 119 T C 0.032 174.669 174.700 -0.106 0.000 1.202 119 T CA -0.462 61.580 62.100 -0.096 0.000 1.133 119 T CB 0.915 69.733 68.868 -0.083 0.000 1.074 119 T HN 0.412 nan 8.240 nan 0.000 0.519 120 V N 0.881 120.744 119.914 -0.084 0.000 3.345 120 V HA 0.719 4.841 4.120 0.003 0.000 0.308 120 V C 1.052 177.111 176.094 -0.059 0.000 1.168 120 V CA -0.743 61.527 62.300 -0.050 0.000 1.024 120 V CB 1.732 33.553 31.823 -0.004 0.000 1.211 120 V HN 0.453 nan 8.190 nan 0.000 0.461 121 E N 0.617 120.792 120.200 -0.042 0.000 2.364 121 E HA 0.190 4.541 4.350 0.003 0.000 0.196 121 E C 0.105 176.662 176.600 -0.073 0.000 0.990 121 E CA 0.740 57.103 56.400 -0.061 0.000 0.886 121 E CB 0.132 29.808 29.700 -0.040 0.000 0.866 121 E HN 1.029 nan 8.360 nan 0.000 0.493 122 N N -2.137 116.532 118.700 -0.051 0.000 2.825 122 N HA 0.050 4.792 4.740 0.003 0.000 0.253 122 N C 0.218 175.710 175.510 -0.030 0.000 1.426 122 N CA -0.529 52.494 53.050 -0.045 0.000 0.851 122 N CB 0.361 38.835 38.487 -0.023 0.000 1.470 122 N HN -0.139 nan 8.380 nan 0.000 0.517 123 E N -0.169 120.025 120.200 -0.011 0.000 2.160 123 E HA -0.325 4.027 4.350 0.003 0.000 0.195 123 E C 0.990 177.670 176.600 0.134 0.000 0.991 123 E CA 1.463 57.880 56.400 0.029 0.000 0.810 123 E CB 0.094 29.843 29.700 0.081 0.000 0.742 123 E HN 0.732 nan 8.360 nan 0.000 0.466 124 E N -0.197 120.060 120.200 0.094 0.000 2.031 124 E HA -0.227 4.124 4.350 0.003 0.000 0.193 124 E C 2.073 178.729 176.600 0.094 0.000 0.994 124 E CA 1.192 57.653 56.400 0.102 0.000 0.800 124 E CB 0.078 29.799 29.700 0.035 0.000 0.752 124 E HN 0.243 nan 8.360 nan 0.000 0.447 125 Q N -0.093 119.732 119.800 0.040 0.000 2.364 125 Q HA -0.084 4.258 4.340 0.003 0.000 0.209 125 Q C 1.917 177.953 176.000 0.060 0.000 0.977 125 Q CA 1.049 56.862 55.803 0.016 0.000 0.885 125 Q CB -0.249 28.516 28.738 0.046 0.000 0.941 125 Q HN 0.372 nan 8.270 nan 0.000 0.464 126 A N -0.165 122.671 122.820 0.028 0.000 1.877 126 A HA -0.158 4.163 4.320 0.003 0.000 0.216 126 A C 1.728 179.222 177.584 -0.150 0.000 1.186 126 A CA 1.157 53.135 52.037 -0.099 0.000 0.620 126 A CB -0.941 17.892 19.000 -0.279 0.000 0.822 126 A HN 0.443 nan 8.150 nan 0.000 0.443 127 W N -0.475 120.795 121.300 -0.051 0.000 2.467 127 W HA 0.037 4.699 4.660 0.004 0.000 0.275 127 W C 1.938 178.412 176.519 -0.075 0.000 1.239 127 W CA 0.864 58.180 57.345 -0.049 0.000 1.266 127 W CB -0.425 29.006 29.460 -0.048 0.000 1.112 127 W HN 0.091 nan 8.180 nan 0.000 0.576 128 V N -0.035 119.912 119.914 0.055 0.000 3.078 128 V HA -0.237 3.885 4.120 0.003 0.000 0.265 128 V C 1.713 177.643 176.094 -0.275 0.000 1.122 128 V CA 1.568 63.789 62.300 -0.131 0.000 1.141 128 V CB -0.883 30.790 31.823 -0.251 0.000 0.735 128 V HN 0.327 nan 8.190 nan 0.000 0.498 129 H N -1.117 117.926 119.070 -0.045 0.000 2.594 129 H HA 0.366 4.924 4.556 0.003 0.000 0.274 129 H C 2.227 177.491 175.328 -0.106 0.000 0.982 129 H CA 0.967 56.953 56.048 -0.105 0.000 1.228 129 H CB 0.183 29.867 29.762 -0.129 0.000 1.447 129 H HN 0.419 nan 8.280 nan 0.000 0.485 130 A N 2.319 125.139 122.820 -0.001 0.000 1.825 130 A HA -0.080 4.242 4.320 0.003 0.000 0.214 130 A C 1.155 178.738 177.584 -0.001 0.000 1.206 130 A CA 0.312 52.301 52.037 -0.080 0.000 0.609 130 A CB -0.592 18.227 19.000 -0.301 0.000 0.851 130 A HN 0.230 nan 8.150 nan 0.000 0.445 131 R N 0.400 120.948 120.500 0.081 0.000 2.500 131 R HA -0.026 4.315 4.340 0.003 0.000 0.281 131 R C 0.992 177.345 176.300 0.088 0.000 0.953 131 R CA 0.663 56.842 56.100 0.133 0.000 1.108 131 R CB 0.115 30.534 30.300 0.198 0.000 0.901 131 R HN 0.695 nan 8.270 nan 0.000 0.410 132 R N 1.508 122.059 120.500 0.086 0.000 2.339 132 R HA -0.091 4.250 4.340 0.003 0.000 0.199 132 R C 0.192 176.544 176.300 0.087 0.000 1.018 132 R CA 1.020 57.173 56.100 0.089 0.000 1.036 132 R CB 0.100 30.448 30.300 0.079 0.000 0.899 132 R HN 0.558 nan 8.270 nan 0.000 0.473 133 E N 0.537 120.784 120.200 0.078 0.000 2.276 133 E HA 0.034 4.385 4.350 0.003 0.000 0.193 133 E C 0.407 177.040 176.600 0.055 0.000 0.983 133 E CA 0.607 57.045 56.400 0.063 0.000 0.861 133 E CB 0.215 29.948 29.700 0.056 0.000 0.817 133 E HN 0.332 nan 8.360 nan 0.000 0.485 134 D N -0.018 120.413 120.400 0.051 0.000 2.583 134 D HA 0.135 4.777 4.640 0.003 0.000 0.256 134 D C 1.135 177.441 176.300 0.009 0.000 1.215 134 D CA -0.146 53.865 54.000 0.018 0.000 1.140 134 D CB 0.231 41.028 40.800 -0.004 0.000 1.111 134 D HN -0.151 nan 8.370 nan 0.000 0.437 135 K N 0.588 120.957 120.400 -0.051 0.000 2.442 135 K HA -0.096 4.226 4.320 0.003 0.000 0.198 135 K C -0.196 176.301 176.600 -0.172 0.000 1.042 135 K CA 0.236 56.445 56.287 -0.130 0.000 0.958 135 K CB -0.061 32.366 32.500 -0.122 0.000 0.766 135 K HN 0.256 nan 8.250 nan 0.000 0.474 136 D N 1.271 121.670 120.400 -0.001 0.000 2.740 136 D HA -0.165 4.477 4.640 0.003 0.000 0.231 136 D C 0.637 176.988 176.300 0.085 0.000 1.194 136 D CA 0.466 54.527 54.000 0.102 0.000 0.673 136 D CB -0.360 40.600 40.800 0.267 0.000 0.995 136 D HN -0.008 nan 8.370 nan 0.000 0.411 137 K N -0.260 120.113 120.400 -0.045 0.000 2.103 137 K HA -0.056 4.265 4.320 0.003 0.000 0.207 137 K C 2.162 178.792 176.600 0.050 0.000 1.048 137 K CA 1.364 57.611 56.287 -0.067 0.000 0.930 137 K CB -0.647 31.792 32.500 -0.102 0.000 0.716 137 K HN 0.479 nan 8.250 nan 0.000 0.444 138 G N 0.674 109.497 108.800 0.039 0.000 2.418 138 G HA2 -0.196 3.765 3.960 0.003 0.000 0.217 138 G HA3 -0.196 3.765 3.960 0.003 0.000 0.217 138 G C 1.713 176.653 174.900 0.067 0.000 1.158 138 G CA 1.054 46.170 45.100 0.027 0.000 0.771 138 G HN 0.421 nan 8.290 nan 0.000 0.545 139 G N 0.389 109.269 108.800 0.134 0.000 2.418 139 G HA2 -0.112 3.850 3.960 0.003 0.000 0.217 139 G HA3 -0.112 3.850 3.960 0.003 0.000 0.217 139 G C 1.578 176.565 174.900 0.144 0.000 1.158 139 G CA 0.678 45.853 45.100 0.125 0.000 0.771 139 G HN 0.299 nan 8.290 nan 0.000 0.545 140 F N 1.887 121.829 119.950 -0.014 0.000 2.171 140 F HA 0.044 4.572 4.527 0.002 0.000 0.300 140 F C 3.007 178.795 175.800 -0.019 0.000 1.090 140 F CA 0.661 58.654 58.000 -0.011 0.000 1.293 140 F CB -0.602 38.395 39.000 -0.006 0.000 1.013 140 F HN 0.249 nan 8.300 nan 0.000 0.486 141 A N -0.005 122.915 122.820 0.167 0.000 1.877 141 A HA -0.077 4.245 4.320 0.003 0.000 0.216 141 A C 2.469 180.069 177.584 0.027 0.000 1.186 141 A CA 1.905 53.983 52.037 0.069 0.000 0.620 141 A CB -1.362 17.655 19.000 0.029 0.000 0.822 141 A HN 0.298 nan 8.150 nan 0.000 0.443 142 A N -0.398 122.424 122.820 0.003 0.000 1.908 142 A HA -0.197 4.125 4.320 0.003 0.000 0.218 142 A C 2.255 179.824 177.584 -0.026 0.000 1.181 142 A CA 1.763 53.779 52.037 -0.035 0.000 0.627 142 A CB -0.483 18.478 19.000 -0.065 0.000 0.818 142 A HN 0.537 nan 8.150 nan 0.000 0.445 143 R N -0.730 119.750 120.500 -0.033 0.000 2.096 143 R HA -0.052 4.289 4.340 0.003 0.000 0.235 143 R C 2.475 178.758 176.300 -0.028 0.000 1.127 143 R CA 1.118 57.185 56.100 -0.056 0.000 0.968 143 R CB -0.413 29.806 30.300 -0.135 0.000 0.861 143 R HN 0.538 nan 8.270 nan 0.000 0.440 144 A N 1.087 123.907 122.820 -0.001 0.000 1.877 144 A HA -0.162 4.159 4.320 0.003 0.000 0.216 144 A C 2.360 179.957 177.584 0.021 0.000 1.186 144 A CA 1.765 53.813 52.037 0.019 0.000 0.620 144 A CB -0.862 18.163 19.000 0.041 0.000 0.822 144 A HN 0.408 nan 8.150 nan 0.000 0.443 145 A N -0.183 122.649 122.820 0.020 0.000 1.873 145 A HA -0.162 4.160 4.320 0.003 0.000 0.218 145 A C 2.207 179.805 177.584 0.024 0.000 1.193 145 A CA 1.774 53.828 52.037 0.028 0.000 0.629 145 A CB -0.790 18.218 19.000 0.013 0.000 0.826 145 A HN 0.500 nan 8.150 nan 0.000 0.447 146 L N -0.845 120.383 121.223 0.008 0.000 2.046 146 L HA -0.184 4.157 4.340 0.003 0.000 0.208 146 L C 2.837 179.716 176.870 0.015 0.000 1.077 146 L CA 1.788 56.634 54.840 0.009 0.000 0.747 146 L CB -0.982 41.076 42.059 -0.002 0.000 0.896 146 L HN 0.393 nan 8.230 nan 0.000 0.432 147 T N -0.472 114.088 114.554 0.011 0.000 2.652 147 T HA -0.196 4.156 4.350 0.003 0.000 0.267 147 T C 1.975 176.697 174.700 0.038 0.000 1.039 147 T CA 1.342 63.452 62.100 0.016 0.000 1.153 147 T CB -0.127 68.749 68.868 0.012 0.000 0.863 147 T HN 0.128 nan 8.240 nan 0.000 0.428 148 M N 0.579 120.207 119.600 0.047 0.000 2.117 148 M HA 0.054 4.536 4.480 0.003 0.000 0.262 148 M C 2.370 178.717 176.300 0.077 0.000 1.065 148 M CA 1.250 56.590 55.300 0.068 0.000 1.114 148 M CB -1.312 31.328 32.600 0.067 0.000 1.361 148 M HN 0.273 nan 8.290 nan 0.000 0.408 149 I N -0.156 120.451 120.570 0.063 0.000 2.163 149 I HA -0.234 3.938 4.170 0.003 0.000 0.243 149 I C 2.554 178.705 176.117 0.056 0.000 1.085 149 I CA 1.516 62.853 61.300 0.063 0.000 1.347 149 I CB -0.984 37.044 38.000 0.046 0.000 1.044 149 I HN 0.341 nan 8.210 nan 0.000 0.408 150 G N 0.762 109.586 108.800 0.040 0.000 2.418 150 G HA2 -0.189 3.772 3.960 0.003 0.000 0.217 150 G HA3 -0.189 3.772 3.960 0.003 0.000 0.217 150 G C 1.729 176.645 174.900 0.027 0.000 1.158 150 G CA 0.447 45.560 45.100 0.023 0.000 0.771 150 G HN 0.257 nan 8.290 nan 0.000 0.545 151 L N -0.392 120.869 121.223 0.064 0.000 2.056 151 L HA 0.006 4.348 4.340 0.003 0.000 0.207 151 L C 2.943 179.941 176.870 0.213 0.000 1.078 151 L CA 1.156 56.068 54.840 0.121 0.000 0.749 151 L CB -0.319 41.855 42.059 0.192 0.000 0.901 151 L HN 0.196 nan 8.230 nan 0.000 0.433 152 R N 0.440 121.045 120.500 0.175 0.000 2.105 152 R HA -0.203 4.139 4.340 0.003 0.000 0.239 152 R C 2.242 178.630 176.300 0.146 0.000 1.135 152 R CA 1.586 57.792 56.100 0.176 0.000 0.967 152 R CB 0.036 30.410 30.300 0.122 0.000 0.861 152 R HN 0.278 nan 8.270 nan 0.000 0.442 153 K N 0.123 120.575 120.400 0.086 0.000 2.031 153 K HA -0.132 4.190 4.320 0.003 0.000 0.205 153 K C 2.086 178.696 176.600 0.015 0.000 1.049 153 K CA 1.360 57.676 56.287 0.050 0.000 0.939 153 K CB -0.141 32.375 32.500 0.026 0.000 0.717 153 K HN 0.079 nan 8.250 nan 0.000 0.438 154 K N 0.673 121.044 120.400 -0.048 0.000 2.089 154 K HA -0.182 4.139 4.320 0.003 0.000 0.210 154 K C 1.689 178.150 176.600 -0.231 0.000 1.048 154 K CA 1.647 57.823 56.287 -0.185 0.000 0.926 154 K CB -0.140 32.163 32.500 -0.328 0.000 0.714 154 K HN 0.060 nan 8.250 nan 0.000 0.448 155 F N -0.113 119.845 119.950 0.013 0.000 2.615 155 F HA 0.140 4.670 4.527 0.004 0.000 0.297 155 F C 1.343 177.151 175.800 0.013 0.000 1.124 155 F CA 0.644 58.652 58.000 0.013 0.000 1.451 155 F CB 0.459 39.467 39.000 0.013 0.000 1.103 155 F HN 0.330 nan 8.300 nan 0.000 0.569 156 G N 1.079 109.976 108.800 0.161 0.000 2.256 156 G HA2 -0.131 3.831 3.960 0.003 0.000 0.272 156 G HA3 -0.131 3.831 3.960 0.003 0.000 0.272 156 G C 0.297 175.263 174.900 0.109 0.000 1.076 156 G CA -0.136 45.028 45.100 0.106 0.000 0.882 156 G HN 0.618 nan 8.290 nan 0.000 0.497 157 A N 0.000 122.895 122.820 0.125 0.000 2.254 157 A HA 0.000 4.322 4.320 0.003 0.000 0.244 157 A CA 0.000 52.091 52.037 0.089 0.000 0.836 157 A CB 0.000 19.052 19.000 0.087 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486