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 1ut7_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMGIQXX XXLTQLSLPP GFRFYPTDEE LMVQYLCRKA AGYDFSLQLI DATA SEQUENCE AEIDLYKFDP WVLPNKALFG EKEWYFFSPR DRXXXXXXXP NRVAGSGYWK DATA SEQUENCE ATGTDKIIST EGQRVGIKKA LVFYIGKAPK GTKTNWIMHE YRLIEPSXXX DATA SEQUENCE XXXXXDDWVL CRIYKKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -3 G C 0.000 174.930 174.900 0.051 0.000 0.946 -3 G CA 0.000 45.121 45.100 0.035 0.000 0.502 -2 S N 1.358 117.087 115.700 0.048 0.000 2.568 -2 S HA 0.209 4.680 4.470 0.002 0.000 0.282 -2 S C 0.671 175.336 174.600 0.107 0.000 1.338 -2 S CA -0.268 57.970 58.200 0.064 0.000 1.045 -2 S CB 0.475 63.699 63.200 0.040 0.000 0.873 -2 S HN 0.645 nan 8.310 nan 0.000 0.516 2 G N 2.414 110.887 108.800 -0.545 0.000 2.521 2 G HA2 0.888 4.849 3.960 0.002 0.000 0.323 2 G HA3 0.888 4.849 3.960 0.002 0.000 0.323 2 G C -0.957 173.863 174.900 -0.132 0.000 1.211 2 G CA -0.641 44.256 45.100 -0.337 0.000 0.979 2 G HN 0.598 nan 8.290 nan 0.000 0.490 3 I N 0.888 121.427 120.570 -0.052 0.000 2.354 3 I HA 0.199 4.370 4.170 0.002 0.000 0.292 3 I C 0.644 176.755 176.117 -0.011 0.000 0.989 3 I CA -0.406 60.880 61.300 -0.024 0.000 1.188 3 I CB 1.704 39.702 38.000 -0.004 0.000 1.342 3 I HN 0.435 nan 8.210 nan 0.000 0.457 10 T N 0.694 115.246 114.554 -0.004 0.000 2.777 10 T HA -0.150 4.201 4.350 0.002 0.000 0.266 10 T C 1.532 176.226 174.700 -0.010 0.000 1.040 10 T CA 1.682 63.780 62.100 -0.003 0.000 1.141 10 T CB -0.109 68.762 68.868 0.005 0.000 0.868 10 T HN 0.333 nan 8.240 nan 0.000 0.444 11 Q N 0.022 119.814 119.800 -0.012 0.000 2.077 11 Q HA -0.089 4.252 4.340 0.002 0.000 0.206 11 Q C 0.909 176.894 176.000 -0.026 0.000 0.989 11 Q CA 0.699 56.493 55.803 -0.015 0.000 0.853 11 Q CB -0.461 28.269 28.738 -0.013 0.000 0.907 11 Q HN 0.334 nan 8.270 nan 0.000 0.418 12 L N 0.437 121.637 121.223 -0.038 0.000 2.485 12 L HA -0.040 4.301 4.340 0.002 0.000 0.275 12 L C 0.762 177.600 176.870 -0.053 0.000 1.207 12 L CA 0.831 55.637 54.840 -0.057 0.000 0.855 12 L CB 1.041 43.051 42.059 -0.083 0.000 1.114 12 L HN -0.101 nan 8.230 nan 0.000 0.485 13 S N 4.304 119.965 115.700 -0.064 0.000 2.607 13 S HA 0.175 4.646 4.470 0.002 0.000 0.224 13 S C 0.635 175.203 174.600 -0.053 0.000 0.969 13 S CA -0.282 57.885 58.200 -0.055 0.000 0.927 13 S CB -0.502 62.660 63.200 -0.064 0.000 0.772 13 S HN 0.413 nan 8.310 nan 0.000 0.533 14 L N 3.599 124.785 121.223 -0.062 0.000 2.700 14 L HA 0.061 4.403 4.340 0.002 0.000 0.272 14 L C -2.062 174.820 176.870 0.020 0.000 1.176 14 L CA -0.827 53.976 54.840 -0.061 0.000 0.961 14 L CB -0.494 41.532 42.059 -0.054 0.000 1.249 14 L HN 0.044 nan 8.230 nan 0.000 0.487 15 P HA 0.075 nan 4.420 nan 0.000 0.267 15 P C -2.338 175.104 177.300 0.237 0.000 1.201 15 P CA -0.795 62.397 63.100 0.154 0.000 0.775 15 P CB -0.184 31.653 31.700 0.228 0.000 0.854 16 P HA 0.131 nan 4.420 nan 0.000 0.266 16 P C 0.975 178.324 177.300 0.083 0.000 1.195 16 P CA 0.972 64.135 63.100 0.106 0.000 0.768 16 P CB 0.226 31.962 31.700 0.060 0.000 0.838 17 G N 0.914 109.730 108.800 0.025 0.000 2.254 17 G HA2 -0.229 3.732 3.960 0.002 0.000 0.225 17 G HA3 -0.229 3.732 3.960 0.002 0.000 0.225 17 G C -0.076 174.721 174.900 -0.172 0.000 1.003 17 G CA -0.602 44.437 45.100 -0.103 0.000 0.622 17 G HN 0.406 nan 8.290 nan 0.000 0.507 18 F N 2.600 122.562 119.950 0.021 0.000 2.445 18 F HA 0.680 5.208 4.527 0.002 0.000 0.359 18 F C 1.228 177.037 175.800 0.015 0.000 1.101 18 F CA 0.009 58.021 58.000 0.020 0.000 1.177 18 F CB 0.859 39.858 39.000 -0.002 0.000 1.110 18 F HN 0.001 nan 8.300 nan 0.000 0.522 19 R N 2.618 123.219 120.500 0.170 0.000 2.744 19 R HA 0.345 4.686 4.340 0.002 0.000 0.279 19 R C -1.468 174.821 176.300 -0.018 0.000 0.977 19 R CA -1.146 54.982 56.100 0.048 0.000 0.906 19 R CB 2.035 32.365 30.300 0.049 0.000 1.197 19 R HN 0.425 nan 8.270 nan 0.000 0.463 20 F N 2.774 122.527 119.950 -0.329 0.000 2.434 20 F HA 0.213 4.741 4.527 0.002 0.000 0.358 20 F C -0.892 174.597 175.800 -0.520 0.000 1.136 20 F CA -0.298 57.507 58.000 -0.325 0.000 1.157 20 F CB 0.126 39.005 39.000 -0.202 0.000 1.167 20 F HN 0.395 nan 8.300 nan 0.000 0.539 21 Y N 6.525 126.581 120.300 -0.406 0.000 2.511 21 Y HA 0.304 4.856 4.550 0.002 0.000 0.356 21 Y C -2.071 173.553 175.900 -0.460 0.000 1.002 21 Y CA -2.465 55.412 58.100 -0.372 0.000 1.127 21 Y CB -0.239 38.118 38.460 -0.172 0.000 1.137 21 Y HN 0.436 nan 8.280 nan 0.000 0.652 22 P HA 0.165 nan 4.420 nan 0.000 0.275 22 P C 0.188 177.363 177.300 -0.209 0.000 1.228 22 P CA -0.160 62.639 63.100 -0.502 0.000 0.786 22 P CB 1.505 32.700 31.700 -0.841 0.000 0.927 23 T N -1.245 113.249 114.554 -0.101 0.000 2.828 23 T HA 0.091 4.442 4.350 0.002 0.000 0.290 23 T C 0.898 175.593 174.700 -0.008 0.000 1.019 23 T CA -0.396 61.689 62.100 -0.025 0.000 1.031 23 T CB 0.405 69.274 68.868 0.001 0.000 1.001 23 T HN 0.226 nan 8.240 nan 0.000 0.531 24 D N -0.057 120.383 120.400 0.066 0.000 2.144 24 D HA -0.101 4.540 4.640 0.002 0.000 0.199 24 D C 1.846 178.206 176.300 0.100 0.000 0.984 24 D CA 1.256 55.339 54.000 0.137 0.000 0.834 24 D CB -0.197 40.760 40.800 0.262 0.000 0.955 24 D HN 0.876 nan 8.370 nan 0.000 0.465 25 E N 0.696 120.945 120.200 0.081 0.000 2.072 25 E HA -0.184 4.167 4.350 0.002 0.000 0.191 25 E C 1.689 178.331 176.600 0.069 0.000 0.985 25 E CA 0.851 57.296 56.400 0.076 0.000 0.801 25 E CB 0.148 29.881 29.700 0.056 0.000 0.750 25 E HN 0.295 nan 8.360 nan 0.000 0.452 26 E N 0.418 120.651 120.200 0.055 0.000 2.077 26 E HA -0.189 4.162 4.350 0.002 0.000 0.193 26 E C 2.281 178.986 176.600 0.174 0.000 0.989 26 E CA 1.098 57.553 56.400 0.092 0.000 0.800 26 E CB -0.062 29.685 29.700 0.077 0.000 0.746 26 E HN 0.310 nan 8.360 nan 0.000 0.452 27 L N 0.205 121.469 121.223 0.068 0.000 2.042 27 L HA -0.220 4.122 4.340 0.002 0.000 0.210 27 L C 2.528 179.476 176.870 0.130 0.000 1.076 27 L CA 0.719 55.580 54.840 0.035 0.000 0.749 27 L CB -0.314 41.519 42.059 -0.377 0.000 0.893 27 L HN 0.258 nan 8.230 nan 0.000 0.432 28 M N -1.007 118.659 119.600 0.110 0.000 2.099 28 M HA -0.120 4.361 4.480 0.002 0.000 0.262 28 M C 2.278 178.676 176.300 0.164 0.000 1.067 28 M CA 1.559 56.960 55.300 0.169 0.000 1.124 28 M CB -0.842 31.860 32.600 0.170 0.000 1.353 28 M HN 0.080 nan 8.290 nan 0.000 0.410 29 V N -0.390 119.596 119.914 0.121 0.000 2.500 29 V HA -0.110 4.011 4.120 0.002 0.000 0.243 29 V C 2.294 178.410 176.094 0.036 0.000 1.039 29 V CA 1.023 63.366 62.300 0.073 0.000 1.053 29 V CB -0.496 31.350 31.823 0.038 0.000 0.695 29 V HN 0.398 nan 8.190 nan 0.000 0.463 30 Q N -1.508 118.311 119.800 0.033 0.000 2.398 30 Q HA 0.045 4.386 4.340 0.002 0.000 0.204 30 Q C 1.564 177.418 176.000 -0.242 0.000 0.932 30 Q CA 1.191 56.914 55.803 -0.133 0.000 0.916 30 Q CB 0.158 28.796 28.738 -0.166 0.000 1.024 30 Q HN 0.723 nan 8.270 nan 0.000 0.504 31 Y N -1.085 119.362 120.300 0.246 0.000 2.687 31 Y HA 0.019 4.570 4.550 0.002 0.000 0.246 31 Y C 1.833 178.000 175.900 0.445 0.000 1.061 31 Y CA -0.177 58.152 58.100 0.381 0.000 1.400 31 Y CB -0.486 38.101 38.460 0.212 0.000 1.325 31 Y HN -0.050 nan 8.280 nan 0.000 0.498 32 L N -0.132 121.401 121.223 0.516 0.000 2.027 32 L HA -0.175 4.166 4.340 0.002 0.000 0.206 32 L C 2.455 179.514 176.870 0.315 0.000 1.074 32 L CA 1.631 56.759 54.840 0.479 0.000 0.745 32 L CB -1.035 41.275 42.059 0.418 0.000 0.898 32 L HN 0.559 nan 8.230 nan 0.000 0.433 33 C N -0.037 119.407 119.300 0.240 0.000 2.432 33 C HA -0.151 4.310 4.460 0.002 0.000 0.277 33 C C 2.996 178.080 174.990 0.157 0.000 1.249 33 C CA 0.781 59.902 59.018 0.172 0.000 1.725 33 C CB -0.834 26.976 27.740 0.117 0.000 2.028 33 C HN 0.510 nan 8.230 nan 0.000 0.477 34 R N 0.528 121.105 120.500 0.127 0.000 2.091 34 R HA -0.160 4.181 4.340 0.002 0.000 0.238 34 R C 2.369 178.797 176.300 0.213 0.000 1.136 34 R CA 1.809 57.944 56.100 0.058 0.000 0.959 34 R CB -0.560 29.638 30.300 -0.170 0.000 0.856 34 R HN 0.618 nan 8.270 nan 0.000 0.437 35 K N 0.717 121.314 120.400 0.327 0.000 2.026 35 K HA -0.091 4.230 4.320 0.002 0.000 0.208 35 K C 2.069 178.772 176.600 0.172 0.000 1.048 35 K CA 1.394 57.827 56.287 0.243 0.000 0.929 35 K CB -0.122 32.291 32.500 -0.144 0.000 0.713 35 K HN 0.131 nan 8.250 nan 0.000 0.439 36 A N 0.788 123.724 122.820 0.194 0.000 1.972 36 A HA -0.071 4.250 4.320 0.002 0.000 0.219 36 A C 2.190 179.868 177.584 0.157 0.000 1.169 36 A CA 1.781 53.937 52.037 0.197 0.000 0.635 36 A CB -0.690 18.428 19.000 0.197 0.000 0.810 36 A HN 0.478 nan 8.150 nan 0.000 0.446 37 A N -1.895 121.029 122.820 0.174 0.000 2.238 37 A HA 0.407 4.728 4.320 0.002 0.000 0.208 37 A C 1.757 179.375 177.584 0.056 0.000 1.177 37 A CA 1.194 53.325 52.037 0.157 0.000 0.804 37 A CB -0.900 18.270 19.000 0.284 0.000 0.823 37 A HN 1.899 nan 8.150 nan 0.000 0.482 38 G N -2.291 106.555 108.800 0.076 0.000 2.136 38 G HA2 -0.285 3.676 3.960 0.002 0.000 0.242 38 G HA3 -0.285 3.676 3.960 0.002 0.000 0.242 38 G C -0.033 174.807 174.900 -0.099 0.000 0.989 38 G CA 0.194 45.290 45.100 -0.007 0.000 0.682 38 G HN 0.420 nan 8.290 nan 0.000 0.522 39 Y N 0.660 120.914 120.300 -0.077 0.000 2.379 39 Y HA 0.441 4.992 4.550 0.002 0.000 0.337 39 Y C 1.083 176.855 175.900 -0.214 0.000 1.238 39 Y CA 0.219 58.208 58.100 -0.184 0.000 1.405 39 Y CB 0.623 38.892 38.460 -0.317 0.000 1.310 39 Y HN 0.202 nan 8.280 nan 0.000 0.569 40 D N 0.702 121.080 120.400 -0.037 0.000 2.354 40 D HA 0.254 4.896 4.640 0.002 0.000 0.247 40 D C -1.414 174.772 176.300 -0.190 0.000 1.138 40 D CA -0.033 53.962 54.000 -0.009 0.000 0.958 40 D CB 0.446 41.249 40.800 0.005 0.000 1.144 40 D HN 0.224 nan 8.370 nan 0.000 0.458 41 F N 0.456 120.415 119.950 0.015 0.000 2.532 41 F HA 0.235 4.763 4.527 0.002 0.000 0.321 41 F C 1.740 177.532 175.800 -0.013 0.000 1.089 41 F CA -0.663 57.333 58.000 -0.007 0.000 0.926 41 F CB 1.912 40.912 39.000 0.001 0.000 1.168 41 F HN 0.243 nan 8.300 nan 0.000 0.459 42 S N 1.537 117.311 115.700 0.123 0.000 2.380 42 S HA -0.137 4.335 4.470 0.002 0.000 0.229 42 S C 0.142 174.784 174.600 0.069 0.000 1.050 42 S CA 1.486 59.722 58.200 0.061 0.000 1.100 42 S CB -0.301 62.914 63.200 0.024 0.000 0.984 42 S HN 0.371 nan 8.310 nan 0.000 0.434 43 L N 0.173 121.448 121.223 0.086 0.000 2.434 43 L HA 0.457 4.798 4.340 0.002 0.000 0.260 43 L C -0.364 176.534 176.870 0.047 0.000 0.983 43 L CA -0.787 54.082 54.840 0.048 0.000 0.820 43 L CB 1.430 43.488 42.059 -0.003 0.000 1.361 43 L HN -0.038 nan 8.230 nan 0.000 0.410 44 Q N 2.645 122.452 119.800 0.012 0.000 2.307 44 Q HA 0.186 4.527 4.340 0.002 0.000 0.259 44 Q C -0.802 175.164 176.000 -0.057 0.000 0.998 44 Q CA -0.161 55.611 55.803 -0.052 0.000 0.923 44 Q CB 1.266 29.976 28.738 -0.047 0.000 1.196 44 Q HN 0.749 nan 8.270 nan 0.000 0.416 45 L N 4.310 125.477 121.223 -0.093 0.000 2.470 45 L HA 0.334 4.675 4.340 0.002 0.000 0.219 45 L C 0.694 177.561 176.870 -0.006 0.000 1.071 45 L CA 0.502 55.301 54.840 -0.069 0.000 0.850 45 L CB 0.282 42.173 42.059 -0.279 0.000 1.040 45 L HN 0.687 nan 8.230 nan 0.000 0.475 46 I N 0.411 120.900 120.570 -0.134 0.000 2.328 46 I HA 0.352 4.523 4.170 0.002 0.000 0.287 46 I C 0.213 176.275 176.117 -0.091 0.000 1.012 46 I CA -0.363 60.793 61.300 -0.241 0.000 1.195 46 I CB 1.440 39.147 38.000 -0.487 0.000 1.350 46 I HN -0.043 nan 8.210 nan 0.000 0.464 47 A N 5.963 128.736 122.820 -0.077 0.000 2.264 47 A HA 0.512 4.833 4.320 0.002 0.000 0.304 47 A C -0.100 177.560 177.584 0.127 0.000 1.100 47 A CA -0.527 51.531 52.037 0.034 0.000 0.839 47 A CB 0.576 19.600 19.000 0.040 0.000 1.121 47 A HN 0.718 nan 8.150 nan 0.000 0.496 48 E N -0.202 120.042 120.200 0.073 0.000 2.283 48 E HA 0.554 4.905 4.350 0.002 0.000 0.278 48 E C -0.843 175.875 176.600 0.197 0.000 1.027 48 E CA 0.073 56.519 56.400 0.077 0.000 0.843 48 E CB 1.465 31.130 29.700 -0.059 0.000 1.062 48 E HN 0.519 nan 8.360 nan 0.000 0.401 49 I N 1.270 121.999 120.570 0.265 0.000 2.918 49 I HA 0.151 4.322 4.170 0.002 0.000 0.301 49 I C -1.700 174.570 176.117 0.254 0.000 1.312 49 I CA -0.791 60.628 61.300 0.200 0.000 1.007 49 I CB 2.341 40.344 38.000 0.006 0.000 1.281 49 I HN 0.409 nan 8.210 nan 0.000 0.440 50 D N 5.785 126.341 120.400 0.260 0.000 2.411 50 D HA 0.185 4.826 4.640 0.002 0.000 0.225 50 D C 0.757 177.191 176.300 0.222 0.000 1.156 50 D CA 0.080 54.222 54.000 0.237 0.000 0.874 50 D CB 1.094 41.997 40.800 0.172 0.000 1.034 50 D HN 0.574 nan 8.370 nan 0.000 0.502 51 L N 3.830 125.120 121.223 0.112 0.000 2.131 51 L HA -0.168 4.173 4.340 0.002 0.000 0.210 51 L C 1.157 177.939 176.870 -0.146 0.000 1.092 51 L CA 1.083 55.852 54.840 -0.119 0.000 0.759 51 L CB -0.144 41.714 42.059 -0.337 0.000 0.903 51 L HN 0.515 nan 8.230 nan 0.000 0.435 52 Y N -1.059 119.294 120.300 0.088 0.000 2.529 52 Y HA -0.020 4.531 4.550 0.002 0.000 0.290 52 Y C 1.860 177.740 175.900 -0.033 0.000 1.177 52 Y CA 0.179 58.337 58.100 0.097 0.000 1.305 52 Y CB -0.045 38.479 38.460 0.106 0.000 1.047 52 Y HN -0.012 nan 8.280 nan 0.000 0.522 53 K N -0.097 120.229 120.400 -0.125 0.000 2.444 53 K HA 0.138 4.459 4.320 0.002 0.000 0.193 53 K C -0.751 175.338 176.600 -0.853 0.000 1.024 53 K CA 0.352 56.314 56.287 -0.540 0.000 1.077 53 K CB 0.045 32.032 32.500 -0.855 0.000 0.833 53 K HN 0.160 nan 8.250 nan 0.000 0.517 54 F N 0.669 120.500 119.950 -0.198 0.000 2.576 54 F HA 0.262 4.790 4.527 0.002 0.000 0.313 54 F C 0.349 175.833 175.800 -0.527 0.000 1.078 54 F CA -1.411 56.377 58.000 -0.353 0.000 0.921 54 F CB 1.138 39.890 39.000 -0.412 0.000 1.232 54 F HN -0.225 nan 8.300 nan 0.000 0.459 55 D N 4.124 124.176 120.400 -0.579 0.000 2.424 55 D HA 0.083 4.724 4.640 0.002 0.000 0.244 55 D C -1.511 173.967 176.300 -1.371 0.000 1.134 55 D CA -0.933 52.299 54.000 -1.280 0.000 0.881 55 D CB 1.296 40.926 40.800 -1.949 0.000 1.191 55 D HN 0.202 nan 8.370 nan 0.000 0.445 56 P HA -0.147 nan 4.420 nan 0.000 0.218 56 P C 1.333 177.722 177.300 -1.519 0.000 1.148 56 P CA 1.190 63.537 63.100 -1.256 0.000 0.822 56 P CB -0.151 30.836 31.700 -1.188 0.000 0.784 57 W N 0.902 121.337 121.300 -1.441 0.000 2.699 57 W HA 0.099 4.760 4.660 0.002 0.000 0.249 57 W C 1.427 177.599 176.519 -0.578 0.000 1.280 57 W CA 0.607 57.319 57.345 -1.055 0.000 1.345 57 W CB -1.684 27.483 29.460 -0.489 0.000 1.128 57 W HN -0.161 nan 8.180 nan 0.000 0.642 58 V N -0.764 118.754 119.914 -0.659 0.000 3.608 58 V HA 0.101 4.222 4.120 0.002 0.000 0.269 58 V C 1.804 177.585 176.094 -0.522 0.000 1.245 58 V CA 0.424 62.454 62.300 -0.450 0.000 1.138 58 V CB -0.631 30.971 31.823 -0.369 0.000 0.841 58 V HN 0.347 nan 8.190 nan 0.000 0.451 59 L N 0.213 121.058 121.223 -0.629 0.000 2.079 59 L HA -0.033 4.308 4.340 0.002 0.000 0.210 59 L C 0.116 176.715 176.870 -0.453 0.000 1.081 59 L CA 1.768 56.269 54.840 -0.566 0.000 0.752 59 L CB -1.820 39.915 42.059 -0.539 0.000 0.896 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 P HA -0.137 nan 4.420 nan 0.000 0.218 60 P C 0.921 177.928 177.300 -0.489 0.000 1.148 60 P CA 1.191 63.625 63.100 -1.111 0.000 0.822 60 P CB -0.087 30.851 31.700 -1.270 0.000 0.784 61 N N -0.866 117.631 118.700 -0.339 0.000 2.396 61 N HA -0.085 4.656 4.740 0.002 0.000 0.180 61 N C 1.317 176.728 175.510 -0.165 0.000 1.028 61 N CA 0.953 53.883 53.050 -0.201 0.000 0.893 61 N CB -0.271 38.111 38.487 -0.175 0.000 0.967 61 N HN 0.202 nan 8.380 nan 0.000 0.440 62 K N 0.504 120.791 120.400 -0.188 0.000 2.323 62 K HA 0.218 4.539 4.320 0.002 0.000 0.197 62 K C 0.664 177.280 176.600 0.026 0.000 1.043 62 K CA -0.042 56.181 56.287 -0.107 0.000 0.997 62 K CB 0.035 32.392 32.500 -0.239 0.000 0.807 62 K HN 0.042 nan 8.250 nan 0.000 0.497 63 A N 1.530 124.346 122.820 -0.007 0.000 2.425 63 A HA 0.234 4.555 4.320 0.002 0.000 0.249 63 A C 1.211 178.724 177.584 -0.118 0.000 1.084 63 A CA -0.197 51.732 52.037 -0.179 0.000 0.781 63 A CB 0.105 18.971 19.000 -0.222 0.000 1.019 63 A HN 0.188 nan 8.150 nan 0.000 0.490 64 L N 0.967 122.108 121.223 -0.137 0.000 2.478 64 L HA 0.171 4.512 4.340 0.002 0.000 0.223 64 L C 0.190 177.151 176.870 0.151 0.000 1.140 64 L CA 0.539 55.393 54.840 0.024 0.000 0.842 64 L CB -0.883 41.221 42.059 0.076 0.000 0.953 64 L HN 0.818 nan 8.230 nan 0.000 0.452 65 F N -2.358 117.572 119.950 -0.034 0.000 2.817 65 F HA 0.763 5.291 4.527 0.002 0.000 0.317 65 F C -0.371 175.465 175.800 0.060 0.000 1.168 65 F CA -0.844 57.151 58.000 -0.010 0.000 0.911 65 F CB 0.730 39.669 39.000 -0.102 0.000 1.337 65 F HN -0.162 nan 8.300 nan 0.000 0.464 66 G N 1.102 109.962 108.800 0.101 0.000 2.841 66 G HA2 0.157 4.118 3.960 0.002 0.000 0.684 66 G HA3 0.157 4.118 3.960 0.002 0.000 0.684 66 G C -0.877 174.007 174.900 -0.027 0.000 1.273 66 G CA -0.215 44.791 45.100 -0.157 0.000 0.811 66 G HN 0.995 nan 8.290 nan 0.000 0.631 67 E N 0.265 120.369 120.200 -0.161 0.000 2.244 67 E HA 0.167 4.518 4.350 0.002 0.000 0.196 67 E C 1.855 178.358 176.600 -0.161 0.000 0.939 67 E CA 0.765 57.150 56.400 -0.025 0.000 0.884 67 E CB 0.506 30.204 29.700 -0.003 0.000 0.850 67 E HN 0.476 nan 8.360 nan 0.000 0.481 68 K N -0.102 119.960 120.400 -0.563 0.000 2.529 68 K HA 0.208 4.529 4.320 0.002 0.000 0.215 68 K C -0.300 175.643 176.600 -1.095 0.000 1.286 68 K CA 0.146 56.053 56.287 -0.632 0.000 0.997 68 K CB 1.289 33.647 32.500 -0.237 0.000 1.063 68 K HN -0.053 nan 8.250 nan 0.000 0.590 69 E N 0.171 119.614 120.200 -1.261 0.000 2.317 69 E HA 0.345 4.696 4.350 0.002 0.000 0.270 69 E C -1.219 174.641 176.600 -1.233 0.000 0.885 69 E CA -0.825 54.968 56.400 -1.011 0.000 0.760 69 E CB 1.977 31.357 29.700 -0.534 0.000 1.227 69 E HN -0.023 nan 8.360 nan 0.000 0.434 70 W N 1.324 122.425 121.300 -0.331 0.000 2.936 70 W HA 0.403 5.065 4.660 0.002 0.000 0.338 70 W C -0.985 175.071 176.519 -0.772 0.000 1.121 70 W CA -0.724 56.328 57.345 -0.488 0.000 1.209 70 W CB 1.292 30.591 29.460 -0.269 0.000 1.420 70 W HN 0.549 nan 8.180 nan 0.000 0.516 71 Y N 1.020 120.920 120.300 -0.668 0.000 2.446 71 Y HA 0.624 5.175 4.550 0.002 0.000 0.345 71 Y C -0.548 174.703 175.900 -1.082 0.000 0.984 71 Y CA -0.967 56.762 58.100 -0.618 0.000 1.058 71 Y CB 1.875 40.064 38.460 -0.450 0.000 1.220 71 Y HN 0.094 nan 8.280 nan 0.000 0.455 72 F N 1.183 121.052 119.950 -0.136 0.000 2.631 72 F HA 0.521 5.049 4.527 0.002 0.000 0.308 72 F C -1.325 174.317 175.800 -0.264 0.000 1.097 72 F CA -1.245 56.645 58.000 -0.182 0.000 0.952 72 F CB 1.319 40.269 39.000 -0.083 0.000 1.307 72 F HN 0.173 nan 8.300 nan 0.000 0.450 73 F N 1.260 121.286 119.950 0.127 0.000 2.404 73 F HA 0.587 5.115 4.527 0.002 0.000 0.345 73 F C 0.429 176.403 175.800 0.290 0.000 1.110 73 F CA -0.370 57.680 58.000 0.084 0.000 1.130 73 F CB 1.675 40.436 39.000 -0.397 0.000 1.129 73 F HN 0.304 nan 8.300 nan 0.000 0.500 74 S N 3.690 119.793 115.700 0.671 0.000 2.548 74 S HA 0.630 5.101 4.470 0.002 0.000 0.286 74 S C -2.880 172.087 174.600 0.612 0.000 1.098 74 S CA -1.995 56.562 58.200 0.596 0.000 0.930 74 S CB 1.629 65.040 63.200 0.352 0.000 1.070 74 S HN 0.157 nan 8.310 nan 0.000 0.480 75 P HA 0.148 nan 4.420 nan 0.000 0.264 75 P C -0.818 176.515 177.300 0.055 0.000 1.193 75 P CA -0.064 63.025 63.100 -0.018 0.000 0.763 75 P CB 0.226 31.878 31.700 -0.081 0.000 0.810 76 R N 2.833 123.328 120.500 -0.009 0.000 2.491 76 R HA 0.089 4.430 4.340 0.002 0.000 0.283 76 R C -0.203 176.090 176.300 -0.012 0.000 1.072 76 R CA -0.080 56.045 56.100 0.040 0.000 1.048 76 R CB 0.068 30.395 30.300 0.045 0.000 0.983 76 R HN 0.418 nan 8.270 nan 0.000 0.450 77 D N 2.426 122.825 120.400 -0.002 0.000 2.316 77 D HA 0.123 4.764 4.640 0.002 0.000 0.245 77 D C -0.462 175.820 176.300 -0.030 0.000 1.171 77 D CA -0.446 53.532 54.000 -0.037 0.000 0.856 77 D CB 0.602 41.361 40.800 -0.068 0.000 1.090 77 D HN 0.251 nan 8.370 nan 0.000 0.476 87 N N 0.342 119.101 118.700 0.097 0.000 2.696 87 N HA -0.167 4.574 4.740 0.002 0.000 0.256 87 N C 0.166 175.761 175.510 0.142 0.000 1.031 87 N CA 0.754 53.886 53.050 0.137 0.000 0.730 87 N CB -0.825 37.578 38.487 -0.139 0.000 0.894 87 N HN 0.512 nan 8.380 nan 0.000 0.544 88 R N 0.281 120.917 120.500 0.226 0.000 2.489 88 R HA 0.234 4.575 4.340 0.002 0.000 0.287 88 R C 0.126 176.636 176.300 0.349 0.000 1.053 88 R CA -0.279 55.931 56.100 0.182 0.000 1.036 88 R CB 0.618 30.934 30.300 0.027 0.000 0.966 88 R HN 0.035 nan 8.270 nan 0.000 0.432 89 V N 3.539 123.593 119.914 0.234 0.000 2.637 89 V HA 0.305 4.426 4.120 0.002 0.000 0.296 89 V C 0.239 176.566 176.094 0.389 0.000 1.046 89 V CA 0.299 62.756 62.300 0.263 0.000 1.066 89 V CB 1.145 33.046 31.823 0.130 0.000 0.968 89 V HN 0.909 nan 8.190 nan 0.000 0.483 90 A N 3.994 127.049 122.820 0.393 0.000 2.408 90 A HA 0.769 5.091 4.320 0.002 0.000 0.295 90 A C 0.555 178.257 177.584 0.197 0.000 1.040 90 A CA 0.136 52.375 52.037 0.336 0.000 0.707 90 A CB 1.230 20.505 19.000 0.458 0.000 1.235 90 A HN 1.781 nan 8.150 nan 0.000 0.418 91 G N 2.079 110.900 108.800 0.036 0.000 2.685 91 G HA2 -0.295 3.667 3.960 0.002 0.000 0.329 91 G HA3 -0.295 3.667 3.960 0.002 0.000 0.329 91 G C 1.465 176.399 174.900 0.057 0.000 1.271 91 G CA 1.738 46.817 45.100 -0.036 0.000 1.003 91 G HN 2.274 nan 8.290 nan 0.000 0.549 92 S N 0.811 116.574 115.700 0.104 0.000 2.631 92 S HA 0.547 5.018 4.470 0.002 0.000 0.217 92 S C 1.026 175.720 174.600 0.158 0.000 0.958 92 S CA 0.925 59.215 58.200 0.150 0.000 0.920 92 S CB 0.248 63.573 63.200 0.209 0.000 0.776 92 S HN 2.080 nan 8.310 nan 0.000 0.517 93 G N 0.223 109.116 108.800 0.155 0.000 2.896 93 G HA2 0.625 4.586 3.960 0.002 0.000 0.247 93 G HA3 0.625 4.586 3.960 0.002 0.000 0.247 93 G C -1.643 173.213 174.900 -0.075 0.000 1.187 93 G CA -0.601 44.390 45.100 -0.181 0.000 0.837 93 G HN 0.610 nan 8.290 nan 0.000 0.559 94 Y N -3.036 116.900 120.300 -0.606 0.000 2.581 94 Y HA 0.699 5.250 4.550 0.002 0.000 0.337 94 Y C -2.008 173.766 175.900 -0.210 0.000 1.108 94 Y CA -2.537 55.439 58.100 -0.207 0.000 1.033 94 Y CB 0.930 39.341 38.460 -0.083 0.000 1.318 94 Y HN 0.536 nan 8.280 nan 0.000 0.459 95 W N 2.815 124.318 121.300 0.338 0.000 2.361 95 W HA 0.620 5.281 4.660 0.002 0.000 0.309 95 W C -0.204 176.501 176.519 0.309 0.000 1.122 95 W CA -0.569 56.980 57.345 0.339 0.000 1.208 95 W CB 1.779 31.491 29.460 0.419 0.000 1.246 95 W HN 0.487 nan 8.180 nan 0.000 0.490 96 K N 2.908 123.610 120.400 0.504 0.000 2.274 96 K HA 0.689 5.011 4.320 0.002 0.000 0.262 96 K C -0.084 176.709 176.600 0.322 0.000 0.961 96 K CA -0.645 55.850 56.287 0.347 0.000 0.833 96 K CB 1.012 33.640 32.500 0.215 0.000 1.102 96 K HN 0.549 nan 8.250 nan 0.000 0.436 97 A N 2.756 125.718 122.820 0.237 0.000 2.462 97 A HA 0.293 4.614 4.320 0.002 0.000 0.243 97 A C 0.003 177.685 177.584 0.162 0.000 1.076 97 A CA 0.168 52.317 52.037 0.187 0.000 0.773 97 A CB 0.095 19.173 19.000 0.130 0.000 1.010 97 A HN 0.833 nan 8.150 nan 0.000 0.493 98 T N -0.719 113.925 114.554 0.150 0.000 2.883 98 T HA 0.792 5.143 4.350 0.002 0.000 0.296 98 T C 0.378 175.131 174.700 0.088 0.000 1.117 98 T CA 0.281 62.458 62.100 0.128 0.000 1.006 98 T CB 1.157 70.121 68.868 0.159 0.000 1.191 98 T HN 2.639 nan 8.240 nan 0.000 0.508 99 G N 0.967 109.810 108.800 0.072 0.000 2.645 99 G HA2 -0.030 3.931 3.960 0.002 0.000 0.239 99 G HA3 -0.030 3.931 3.960 0.002 0.000 0.239 99 G C -0.335 174.584 174.900 0.031 0.000 1.331 99 G CA -0.235 44.895 45.100 0.049 0.000 0.890 99 G HN 1.311 nan 8.290 nan 0.000 0.572 100 T N 1.886 116.449 114.554 0.015 0.000 2.758 100 T HA 0.521 4.872 4.350 0.002 0.000 0.285 100 T C -0.271 174.422 174.700 -0.012 0.000 0.981 100 T CA -0.271 61.834 62.100 0.007 0.000 0.965 100 T CB 1.177 70.050 68.868 0.008 0.000 0.927 100 T HN 0.574 nan 8.240 nan 0.000 0.448 101 D N 2.775 123.168 120.400 -0.010 0.000 2.449 101 D HA 0.108 4.749 4.640 0.002 0.000 0.236 101 D C 0.294 176.577 176.300 -0.028 0.000 1.149 101 D CA 0.361 54.345 54.000 -0.028 0.000 0.878 101 D CB 0.676 41.469 40.800 -0.012 0.000 1.198 101 D HN 0.369 nan 8.370 nan 0.000 0.446 102 K N 2.295 122.667 120.400 -0.047 0.000 2.292 102 K HA 0.320 4.641 4.320 0.002 0.000 0.257 102 K C -0.749 175.847 176.600 -0.007 0.000 0.940 102 K CA -0.714 55.556 56.287 -0.027 0.000 0.811 102 K CB 1.026 33.501 32.500 -0.042 0.000 1.120 102 K HN 0.266 nan 8.250 nan 0.000 0.428 103 I N 5.699 126.277 120.570 0.014 0.000 2.395 103 I HA 0.211 4.382 4.170 0.002 0.000 0.289 103 I C 0.326 176.472 176.117 0.049 0.000 1.023 103 I CA -0.440 60.880 61.300 0.033 0.000 1.350 103 I CB 0.836 38.855 38.000 0.033 0.000 1.409 103 I HN 0.568 nan 8.210 nan 0.000 0.507 104 I N 5.164 125.779 120.570 0.074 0.000 2.412 104 I HA 0.305 4.476 4.170 0.002 0.000 0.296 104 I C 0.300 176.467 176.117 0.083 0.000 0.987 104 I CA -0.068 61.289 61.300 0.095 0.000 1.180 104 I CB 1.616 39.708 38.000 0.153 0.000 1.340 104 I HN 0.481 nan 8.210 nan 0.000 0.455 105 S N 2.706 118.448 115.700 0.070 0.000 2.568 105 S HA 0.652 5.123 4.470 0.002 0.000 0.293 105 S C -0.569 174.063 174.600 0.054 0.000 1.089 105 S CA -0.594 57.640 58.200 0.057 0.000 0.945 105 S CB 2.189 65.415 63.200 0.044 0.000 1.077 105 S HN 0.646 nan 8.310 nan 0.000 0.485 106 T N 1.385 115.967 114.554 0.047 0.000 3.011 106 T HA 0.367 4.718 4.350 0.002 0.000 0.303 106 T C -1.192 173.525 174.700 0.029 0.000 0.997 106 T CA -0.339 61.784 62.100 0.038 0.000 1.007 106 T CB 0.251 69.144 68.868 0.042 0.000 1.017 106 T HN 0.737 nan 8.240 nan 0.000 0.443 107 E N 2.900 123.113 120.200 0.023 0.000 2.210 107 E HA -0.235 4.116 4.350 0.002 0.000 0.201 107 E C 0.964 177.576 176.600 0.019 0.000 1.339 107 E CA 0.943 57.354 56.400 0.018 0.000 0.699 107 E CB -1.440 28.269 29.700 0.014 0.000 1.126 107 E HN 1.329 nan 8.360 nan 0.000 0.355 108 G N -0.132 108.681 108.800 0.021 0.000 2.189 108 G HA2 -0.362 3.599 3.960 0.002 0.000 0.267 108 G HA3 -0.362 3.599 3.960 0.002 0.000 0.267 108 G C 0.053 174.967 174.900 0.024 0.000 0.975 108 G CA 0.764 45.876 45.100 0.021 0.000 0.644 108 G HN 0.329 nan 8.290 nan 0.000 0.537 109 Q N -0.162 119.655 119.800 0.028 0.000 2.340 109 Q HA 0.522 4.863 4.340 0.002 0.000 0.268 109 Q C 0.045 176.069 176.000 0.040 0.000 1.031 109 Q CA -0.813 55.010 55.803 0.032 0.000 0.804 109 Q CB 1.642 30.399 28.738 0.032 0.000 1.286 109 Q HN 0.452 nan 8.270 nan 0.000 0.448 110 R N 0.557 121.082 120.500 0.041 0.000 2.389 110 R HA 0.130 4.471 4.340 0.002 0.000 0.295 110 R C 1.261 177.596 176.300 0.059 0.000 1.075 110 R CA -0.019 56.110 56.100 0.050 0.000 1.005 110 R CB 0.454 30.781 30.300 0.045 0.000 0.987 110 R HN 0.535 nan 8.270 nan 0.000 0.452 111 V N -0.970 118.988 119.914 0.073 0.000 3.473 111 V HA 0.519 4.640 4.120 0.002 0.000 0.253 111 V C 0.687 176.847 176.094 0.109 0.000 1.340 111 V CA 0.566 62.918 62.300 0.087 0.000 1.103 111 V CB 0.528 32.404 31.823 0.089 0.000 0.881 111 V HN 0.686 nan 8.190 nan 0.000 0.451 112 G N -0.139 108.732 108.800 0.118 0.000 2.684 112 G HA2 0.749 4.710 3.960 0.002 0.000 0.290 112 G HA3 0.749 4.710 3.960 0.002 0.000 0.290 112 G C -1.843 173.125 174.900 0.114 0.000 1.425 112 G CA -0.796 44.389 45.100 0.142 0.000 0.822 112 G HN 0.177 nan 8.290 nan 0.000 0.482 113 I N 0.471 121.103 120.570 0.102 0.000 2.465 113 I HA 0.411 4.582 4.170 0.002 0.000 0.291 113 I C -0.189 175.915 176.117 -0.020 0.000 1.014 113 I CA -0.759 60.567 61.300 0.043 0.000 1.093 113 I CB 2.442 40.464 38.000 0.038 0.000 1.267 113 I HN 0.297 nan 8.210 nan 0.000 0.431 114 K N 6.871 127.196 120.400 -0.126 0.000 2.240 114 K HA 0.437 4.758 4.320 0.002 0.000 0.271 114 K C -0.946 175.514 176.600 -0.232 0.000 1.018 114 K CA -0.646 55.425 56.287 -0.359 0.000 0.874 114 K CB 1.355 33.533 32.500 -0.537 0.000 1.098 114 K HN 0.538 nan 8.250 nan 0.000 0.458 115 K N 2.807 123.088 120.400 -0.197 0.000 2.270 115 K HA 0.499 4.820 4.320 0.002 0.000 0.255 115 K C -1.389 175.162 176.600 -0.082 0.000 0.936 115 K CA -0.693 55.537 56.287 -0.094 0.000 0.809 115 K CB 1.799 34.289 32.500 -0.017 0.000 1.131 115 K HN 0.634 nan 8.250 nan 0.000 0.427 116 A N 4.144 126.941 122.820 -0.039 0.000 2.306 116 A HA 0.665 4.986 4.320 0.002 0.000 0.314 116 A C -1.218 176.462 177.584 0.159 0.000 1.164 116 A CA -0.678 51.402 52.037 0.071 0.000 0.822 116 A CB 0.311 19.342 19.000 0.051 0.000 1.130 116 A HN 0.587 nan 8.150 nan 0.000 0.496 117 L N 1.238 122.606 121.223 0.241 0.000 2.376 117 L HA 0.707 5.048 4.340 0.002 0.000 0.258 117 L C -0.622 176.556 176.870 0.513 0.000 1.013 117 L CA -0.643 54.410 54.840 0.355 0.000 0.822 117 L CB 2.180 44.452 42.059 0.355 0.000 1.388 117 L HN 0.402 nan 8.230 nan 0.000 0.413 118 V N 0.841 121.101 119.914 0.576 0.000 2.656 118 V HA 0.421 4.542 4.120 0.002 0.000 0.307 118 V C -0.982 175.341 176.094 0.381 0.000 1.051 118 V CA -0.558 62.022 62.300 0.467 0.000 0.893 118 V CB 1.942 33.919 31.823 0.256 0.000 0.999 118 V HN 0.521 nan 8.190 nan 0.000 0.426 119 F N 4.685 124.517 119.950 -0.197 0.000 2.420 119 F HA 0.603 5.131 4.527 0.002 0.000 0.352 119 F C -0.673 174.870 175.800 -0.428 0.000 1.108 119 F CA -0.275 57.326 58.000 -0.666 0.000 1.162 119 F CB 0.516 38.817 39.000 -1.165 0.000 1.118 119 F HN 0.413 nan 8.300 nan 0.000 0.510 120 Y N 6.131 125.714 120.300 -1.194 0.000 2.360 120 Y HA 0.480 5.031 4.550 0.002 0.000 0.337 120 Y C 0.045 175.179 175.900 -1.277 0.000 1.039 120 Y CA -0.872 56.586 58.100 -1.071 0.000 1.109 120 Y CB 1.234 38.895 38.460 -1.332 0.000 1.201 120 Y HN 0.349 nan 8.280 nan 0.000 0.458 121 I N 3.138 123.426 120.570 -0.470 0.000 2.365 121 I HA 0.583 4.754 4.170 0.002 0.000 0.291 121 I C 0.659 176.736 176.117 -0.066 0.000 1.004 121 I CA 0.296 61.478 61.300 -0.197 0.000 1.311 121 I CB 0.650 38.687 38.000 0.060 0.000 1.401 121 I HN 0.851 nan 8.210 nan 0.000 0.491 122 G N 5.662 114.475 108.800 0.021 0.000 2.318 122 G HA2 -0.088 3.873 3.960 0.002 0.000 0.367 122 G HA3 -0.088 3.873 3.960 0.002 0.000 0.367 122 G C -1.247 173.782 174.900 0.216 0.000 1.260 122 G CA -0.839 44.330 45.100 0.116 0.000 1.055 122 G HN 0.651 nan 8.290 nan 0.000 0.484 123 K N 0.337 120.836 120.400 0.165 0.000 2.235 123 K HA 0.726 5.048 4.320 0.002 0.000 0.266 123 K C 0.508 177.081 176.600 -0.045 0.000 0.980 123 K CA 0.054 56.375 56.287 0.058 0.000 0.849 123 K CB 1.313 33.817 32.500 0.007 0.000 1.098 123 K HN 1.306 nan 8.250 nan 0.000 0.445 124 A N 4.417 126.960 122.820 -0.461 0.000 2.445 124 A HA 0.265 4.586 4.320 0.002 0.000 0.242 124 A C -1.804 175.600 177.584 -0.300 0.000 1.075 124 A CA -1.029 50.584 52.037 -0.707 0.000 0.777 124 A CB -0.129 18.147 19.000 -1.206 0.000 1.013 124 A HN 0.754 nan 8.150 nan 0.000 0.493 125 P HA 0.251 nan 4.420 nan 0.000 0.236 125 P C -0.186 177.096 177.300 -0.031 0.000 1.749 125 P CA 0.177 63.180 63.100 -0.160 0.000 0.994 125 P CB 0.112 31.739 31.700 -0.121 0.000 1.599 126 K N -0.339 120.075 120.400 0.023 0.000 2.438 126 K HA 0.245 4.567 4.320 0.002 0.000 0.205 126 K C 1.098 177.781 176.600 0.138 0.000 1.033 126 K CA -0.237 56.090 56.287 0.068 0.000 1.089 126 K CB 1.105 33.625 32.500 0.034 0.000 0.857 126 K HN 0.173 nan 8.250 nan 0.000 0.522 127 G N 1.398 110.356 108.800 0.263 0.000 2.651 127 G HA2 0.124 4.086 3.960 0.002 0.000 0.260 127 G HA3 0.124 4.086 3.960 0.002 0.000 0.260 127 G C 0.003 175.049 174.900 0.244 0.000 1.216 127 G CA -0.159 45.091 45.100 0.250 0.000 0.913 127 G HN 0.143 nan 8.290 nan 0.000 0.535 128 T N -1.892 112.738 114.554 0.126 0.000 2.855 128 T HA 0.509 4.861 4.350 0.002 0.000 0.281 128 T C -0.103 174.469 174.700 -0.214 0.000 1.007 128 T CA -0.899 61.229 62.100 0.046 0.000 1.009 128 T CB 1.973 70.839 68.868 -0.004 0.000 0.983 128 T HN 0.524 nan 8.240 nan 0.000 0.455 129 K N 1.981 122.118 120.400 -0.439 0.000 2.401 129 K HA 0.311 4.632 4.320 0.002 0.000 0.278 129 K C 0.576 176.929 176.600 -0.411 0.000 1.018 129 K CA -0.212 55.540 56.287 -0.892 0.000 0.981 129 K CB 0.313 32.426 32.500 -0.644 0.000 0.933 129 K HN 0.925 nan 8.250 nan 0.000 0.477 130 T N 0.113 114.466 114.554 -0.335 0.000 2.919 130 T HA 0.272 4.623 4.350 0.002 0.000 0.282 130 T C 0.680 175.327 174.700 -0.088 0.000 1.020 130 T CA -0.918 61.135 62.100 -0.078 0.000 0.994 130 T CB 0.996 69.993 68.868 0.215 0.000 1.180 130 T HN 0.506 nan 8.240 nan 0.000 0.566 131 N N -0.665 117.975 118.700 -0.100 0.000 2.398 131 N HA 0.091 4.832 4.740 0.002 0.000 0.188 131 N C -0.781 174.552 175.510 -0.295 0.000 1.122 131 N CA -0.020 52.906 53.050 -0.207 0.000 0.866 131 N CB -0.053 38.270 38.487 -0.273 0.000 0.970 131 N HN 0.626 nan 8.380 nan 0.000 0.462 132 W N 1.438 122.728 121.300 -0.017 0.000 2.304 132 W HA 0.297 4.959 4.660 0.002 0.000 0.313 132 W C 0.277 176.854 176.519 0.098 0.000 1.323 132 W CA -0.243 57.116 57.345 0.023 0.000 1.223 132 W CB 0.618 30.083 29.460 0.009 0.000 1.237 132 W HN -0.200 nan 8.180 nan 0.000 0.535 133 I N 4.869 125.545 120.570 0.177 0.000 2.569 133 I HA 0.445 4.616 4.170 0.002 0.000 0.296 133 I C -0.282 175.922 176.117 0.145 0.000 1.028 133 I CA -1.554 59.789 61.300 0.073 0.000 1.082 133 I CB 1.634 39.264 38.000 -0.617 0.000 1.264 133 I HN 0.422 nan 8.210 nan 0.000 0.429 134 M N 5.549 125.237 119.600 0.146 0.000 2.393 134 M HA 0.443 4.924 4.480 0.002 0.000 0.316 134 M C -1.435 174.983 176.300 0.196 0.000 1.087 134 M CA -0.399 54.853 55.300 -0.081 0.000 0.937 134 M CB 1.833 34.038 32.600 -0.657 0.000 1.668 134 M HN 0.563 nan 8.290 nan 0.000 0.438 135 H N 2.647 121.758 119.070 0.069 0.000 2.551 135 H HA 0.266 4.823 4.556 0.002 0.000 0.321 135 H C -1.176 174.180 175.328 0.046 0.000 1.028 135 H CA -0.701 55.376 56.048 0.048 0.000 1.215 135 H CB 1.409 31.260 29.762 0.148 0.000 1.414 135 H HN 0.596 nan 8.280 nan 0.000 0.480 136 E N 4.471 124.706 120.200 0.058 0.000 2.113 136 E HA 0.148 4.499 4.350 0.002 0.000 0.273 136 E C -1.235 175.380 176.600 0.025 0.000 0.924 136 E CA -0.815 55.649 56.400 0.108 0.000 0.764 136 E CB 0.744 30.491 29.700 0.079 0.000 1.104 136 E HN 0.503 nan 8.360 nan 0.000 0.406 137 Y N 3.646 124.039 120.300 0.155 0.000 2.320 137 Y HA 0.332 4.883 4.550 0.002 0.000 0.334 137 Y C 0.455 176.459 175.900 0.174 0.000 1.055 137 Y CA -0.566 57.628 58.100 0.156 0.000 1.143 137 Y CB 1.154 39.718 38.460 0.173 0.000 1.193 137 Y HN 0.468 nan 8.280 nan 0.000 0.477 138 R N 2.771 123.430 120.500 0.266 0.000 2.771 138 R HA 0.704 5.045 4.340 0.002 0.000 0.274 138 R C -1.924 174.497 176.300 0.201 0.000 0.987 138 R CA -0.935 55.301 56.100 0.228 0.000 0.908 138 R CB 1.278 31.677 30.300 0.165 0.000 1.213 138 R HN 0.650 nan 8.270 nan 0.000 0.468 139 L N 2.842 124.181 121.223 0.192 0.000 2.397 139 L HA 0.319 4.660 4.340 0.002 0.000 0.271 139 L C 0.434 177.375 176.870 0.118 0.000 1.148 139 L CA -0.646 54.289 54.840 0.159 0.000 0.825 139 L CB 0.765 42.921 42.059 0.160 0.000 1.117 139 L HN 0.505 nan 8.230 nan 0.000 0.456 140 I N 3.031 123.662 120.570 0.101 0.000 2.588 140 I HA 0.065 4.236 4.170 0.002 0.000 0.283 140 I C 0.455 176.614 176.117 0.070 0.000 1.119 140 I CA 0.419 61.765 61.300 0.077 0.000 1.419 140 I CB 0.476 38.517 38.000 0.068 0.000 1.394 140 I HN 0.717 nan 8.210 nan 0.000 0.562 141 E N 7.289 127.524 120.200 0.058 0.000 2.416 141 E HA 0.626 4.977 4.350 0.002 0.000 0.273 141 E C -2.713 173.911 176.600 0.039 0.000 0.935 141 E CA -1.978 54.453 56.400 0.050 0.000 0.784 141 E CB 1.138 30.869 29.700 0.052 0.000 1.301 141 E HN 0.244 nan 8.360 nan 0.000 0.454 142 P HA 0.131 nan 4.420 nan 0.000 0.271 142 P C -0.627 176.686 177.300 0.023 0.000 1.216 142 P CA -0.340 62.776 63.100 0.026 0.000 0.776 142 P CB 0.919 32.633 31.700 0.023 0.000 0.881 153 D N 1.476 121.627 120.400 -0.415 0.000 2.473 153 D HA 0.376 5.017 4.640 0.002 0.000 0.226 153 D C -0.943 175.086 176.300 -0.453 0.000 1.089 153 D CA 0.068 53.895 54.000 -0.289 0.000 0.883 153 D CB 0.421 41.098 40.800 -0.205 0.000 1.029 153 D HN 0.149 nan 8.370 nan 0.000 0.517 154 W N 2.682 124.044 121.300 0.104 0.000 2.882 154 W HA 0.564 5.225 4.660 0.002 0.000 0.345 154 W C -0.354 176.304 176.519 0.231 0.000 1.125 154 W CA -1.170 56.279 57.345 0.172 0.000 1.167 154 W CB 1.178 30.740 29.460 0.169 0.000 1.431 154 W HN 0.078 nan 8.180 nan 0.000 0.543 155 V N 0.777 121.028 119.914 0.561 0.000 2.881 155 V HA 0.755 4.876 4.120 0.002 0.000 0.316 155 V C -1.309 175.099 176.094 0.525 0.000 1.070 155 V CA -1.261 61.316 62.300 0.461 0.000 0.976 155 V CB 1.620 33.639 31.823 0.327 0.000 1.038 155 V HN 0.443 nan 8.190 nan 0.000 0.446 156 L N 3.154 124.626 121.223 0.416 0.000 2.319 156 L HA 0.766 5.107 4.340 0.002 0.000 0.281 156 L C -0.519 176.516 176.870 0.276 0.000 1.005 156 L CA -0.109 54.861 54.840 0.217 0.000 0.828 156 L CB 0.643 42.765 42.059 0.105 0.000 1.227 156 L HN 0.987 nan 8.230 nan 0.000 0.415 157 C N 4.765 124.187 119.300 0.204 0.000 2.379 157 C HA 0.622 5.083 4.460 0.002 0.000 0.323 157 C C 0.122 175.205 174.990 0.155 0.000 1.262 157 C CA -0.902 58.249 59.018 0.222 0.000 1.581 157 C CB 1.390 29.209 27.740 0.133 0.000 2.221 157 C HN 0.848 nan 8.230 nan 0.000 0.497 158 R N 3.250 123.830 120.500 0.133 0.000 2.312 158 R HA 0.630 4.971 4.340 0.002 0.000 0.311 158 R C -1.064 175.233 176.300 -0.005 0.000 1.004 158 R CA -0.352 55.642 56.100 -0.176 0.000 0.902 158 R CB 0.447 30.646 30.300 -0.168 0.000 1.073 158 R HN 0.654 nan 8.270 nan 0.000 0.457 159 I N 6.263 126.874 120.570 0.068 0.000 2.404 159 I HA 0.374 4.545 4.170 0.002 0.000 0.293 159 I C -0.643 175.766 176.117 0.487 0.000 0.992 159 I CA -0.720 60.763 61.300 0.305 0.000 1.149 159 I CB 1.048 39.309 38.000 0.437 0.000 1.315 159 I HN 0.724 nan 8.210 nan 0.000 0.446 160 Y N 3.360 123.831 120.300 0.285 0.000 2.670 160 Y HA 0.605 5.156 4.550 0.002 0.000 0.334 160 Y C -1.128 174.791 175.900 0.031 0.000 1.185 160 Y CA -1.495 56.718 58.100 0.189 0.000 1.053 160 Y CB 1.414 39.814 38.460 -0.100 0.000 1.298 160 Y HN 0.460 nan 8.280 nan 0.000 0.459 161 K N 2.767 123.043 120.400 -0.206 0.000 2.293 161 K HA 0.310 4.632 4.320 0.002 0.000 0.267 161 K C -0.666 175.783 176.600 -0.251 0.000 1.010 161 K CA -0.750 55.136 56.287 -0.669 0.000 0.875 161 K CB 0.994 32.835 32.500 -1.097 0.000 1.106 161 K HN 0.787 nan 8.250 nan 0.000 0.450 162 K N 3.151 123.396 120.400 -0.259 0.000 2.518 162 K HA -0.127 4.194 4.320 0.002 0.000 0.276 162 K C -0.335 176.223 176.600 -0.071 0.000 0.974 162 K CA 0.915 57.168 56.287 -0.056 0.000 0.986 162 K CB 0.373 32.827 32.500 -0.076 0.000 0.901 162 K HN 0.827 nan 8.250 nan 0.000 0.497 163 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 163 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 163 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 163 Q CB 0.000 28.709 28.738 -0.047 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481