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 1q5x_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYDTSELCDI YQEDVNVVEP LFSNFGGRAS FGGQIITVKC FEDNGLLYDL DATA SEQUENCE LEQNGRGRVL VVDGGGSVRR ALVDAELARL AVQNEWEGLV IYGAVRQVDD DATA SEQUENCE LEELDIGIQA MAAIPVGAAG EGIGESDVRV NFGGVTFFSG DHLYADNTGI DATA SEQUENCE ILSEDPLD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.384 176.600 -0.360 0.000 0.988 2 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 2 K CB 0.000 32.520 32.500 0.034 0.000 1.064 3 Y N 1.528 121.867 120.300 0.065 0.000 2.346 3 Y HA 0.375 5.025 4.550 0.167 0.000 0.332 3 Y C -0.662 175.253 175.900 0.026 0.000 0.985 3 Y CA -1.379 56.755 58.100 0.057 0.000 1.112 3 Y CB 1.685 40.211 38.460 0.109 0.000 1.170 3 Y HN -0.133 nan 8.280 nan 0.000 0.447 4 D N 2.510 122.977 120.400 0.113 0.000 2.472 4 D HA 0.092 4.831 4.640 0.165 0.000 0.234 4 D C 1.001 177.340 176.300 0.064 0.000 1.088 4 D CA -0.049 53.993 54.000 0.070 0.000 0.882 4 D CB 1.319 42.137 40.800 0.031 0.000 1.037 4 D HN 0.772 nan 8.370 nan 0.000 0.520 5 T N 0.231 114.828 114.554 0.072 0.000 2.803 5 T HA -0.152 4.297 4.350 0.165 0.000 0.269 5 T C 1.766 176.493 174.700 0.044 0.000 1.052 5 T CA 1.107 63.243 62.100 0.059 0.000 1.136 5 T CB 0.035 68.934 68.868 0.052 0.000 0.864 5 T HN 0.159 nan 8.240 nan 0.000 0.467 6 S N 1.925 117.646 115.700 0.036 0.000 2.348 6 S HA -0.099 4.470 4.470 0.165 0.000 0.221 6 S C 2.100 176.712 174.600 0.020 0.000 1.033 6 S CA 1.436 59.651 58.200 0.027 0.000 1.010 6 S CB -0.354 62.859 63.200 0.021 0.000 0.891 6 S HN 0.721 nan 8.310 nan 0.000 0.442 7 E N 1.197 121.406 120.200 0.016 0.000 2.077 7 E HA -0.085 4.364 4.350 0.165 0.000 0.193 7 E C 2.059 178.666 176.600 0.012 0.000 0.989 7 E CA 0.850 57.251 56.400 0.001 0.000 0.800 7 E CB -0.381 29.315 29.700 -0.006 0.000 0.746 7 E HN 0.397 nan 8.360 nan 0.000 0.452 8 L N 0.500 121.750 121.223 0.046 0.000 2.042 8 L HA -0.231 4.208 4.340 0.165 0.000 0.210 8 L C 2.593 179.555 176.870 0.154 0.000 1.076 8 L CA 0.796 55.713 54.840 0.127 0.000 0.749 8 L CB -0.443 41.644 42.059 0.046 0.000 0.893 8 L HN 0.320 nan 8.230 nan 0.000 0.432 9 C N -0.252 119.095 119.300 0.078 0.000 2.440 9 C HA -0.141 4.418 4.460 0.165 0.000 0.278 9 C C 2.433 177.441 174.990 0.030 0.000 1.295 9 C CA 0.509 59.566 59.018 0.064 0.000 1.738 9 C CB -0.744 27.020 27.740 0.041 0.000 1.987 9 C HN 0.549 nan 8.230 nan 0.000 0.492 10 D N 0.925 121.325 120.400 0.000 0.000 2.097 10 D HA -0.072 4.667 4.640 0.165 0.000 0.195 10 D C 1.939 178.189 176.300 -0.084 0.000 0.989 10 D CA 1.206 55.186 54.000 -0.033 0.000 0.827 10 D CB -0.368 40.410 40.800 -0.038 0.000 0.966 10 D HN 0.448 nan 8.370 nan 0.000 0.456 11 I N -0.323 120.160 120.570 -0.145 0.000 2.133 11 I HA -0.272 3.997 4.170 0.165 0.000 0.238 11 I C 1.783 177.627 176.117 -0.456 0.000 1.074 11 I CA 1.160 62.243 61.300 -0.362 0.000 1.342 11 I CB -0.304 37.343 38.000 -0.588 0.000 1.053 11 I HN 0.008 nan 8.210 nan 0.000 0.404 12 Y N 0.595 120.867 120.300 -0.046 0.000 2.490 12 Y HA 0.013 4.662 4.550 0.166 0.000 0.281 12 Y C 1.472 177.355 175.900 -0.029 0.000 1.174 12 Y CA -0.391 57.685 58.100 -0.040 0.000 1.295 12 Y CB -0.240 38.191 38.460 -0.050 0.000 1.062 12 Y HN 0.148 nan 8.280 nan 0.000 0.522 13 Q N 0.236 120.072 119.800 0.060 0.000 2.174 13 Q HA -0.341 4.098 4.340 0.165 0.000 0.427 13 Q C 1.347 177.377 176.000 0.050 0.000 0.692 13 Q CA 1.975 57.800 55.803 0.036 0.000 0.909 13 Q CB -1.077 27.666 28.738 0.008 0.000 3.026 13 Q HN 0.407 nan 8.270 nan 0.000 0.891 14 E N 0.983 121.204 120.200 0.034 0.000 2.418 14 E HA -0.066 4.383 4.350 0.165 0.000 0.197 14 E C 1.093 177.711 176.600 0.030 0.000 1.026 14 E CA 0.687 57.102 56.400 0.025 0.000 0.862 14 E CB -0.170 29.538 29.700 0.014 0.000 0.799 14 E HN 0.374 nan 8.360 nan 0.000 0.518 15 D N 0.437 120.871 120.400 0.056 0.000 2.378 15 D HA -0.020 4.719 4.640 0.165 0.000 0.227 15 D C 0.290 176.608 176.300 0.029 0.000 1.012 15 D CA 0.256 54.286 54.000 0.051 0.000 0.905 15 D CB 0.406 41.261 40.800 0.092 0.000 0.895 15 D HN -0.043 nan 8.370 nan 0.000 0.532 16 V N 0.351 120.284 119.914 0.033 0.000 2.823 16 V HA 0.349 4.568 4.120 0.165 0.000 0.312 16 V C -1.079 175.010 176.094 -0.007 0.000 1.072 16 V CA -0.922 61.385 62.300 0.011 0.000 0.937 16 V CB 2.314 34.155 31.823 0.030 0.000 1.013 16 V HN -0.121 nan 8.190 nan 0.000 0.430 17 N N 3.315 121.992 118.700 -0.038 0.000 2.443 17 N HA 0.574 5.413 4.740 0.165 0.000 0.295 17 N C -1.066 174.409 175.510 -0.058 0.000 1.076 17 N CA -0.230 52.778 53.050 -0.072 0.000 0.919 17 N CB 2.121 40.517 38.487 -0.150 0.000 1.176 17 N HN 0.463 nan 8.380 nan 0.000 0.487 18 V N 1.926 121.815 119.914 -0.041 0.000 2.459 18 V HA 0.314 4.533 4.120 0.165 0.000 0.295 18 V C 0.317 176.410 176.094 -0.002 0.000 1.029 18 V CA -0.875 61.420 62.300 -0.008 0.000 0.874 18 V CB 1.918 33.750 31.823 0.016 0.000 0.985 18 V HN 0.301 nan 8.190 nan 0.000 0.438 19 V N 3.790 123.724 119.914 0.034 0.000 2.649 19 V HA 0.190 4.409 4.120 0.165 0.000 0.292 19 V C 0.566 176.752 176.094 0.153 0.000 1.055 19 V CA -0.604 61.756 62.300 0.101 0.000 1.023 19 V CB 0.857 32.774 31.823 0.157 0.000 0.992 19 V HN 0.926 nan 8.190 nan 0.000 0.480 20 E N 5.690 125.997 120.200 0.179 0.000 2.437 20 E HA 0.044 4.493 4.350 0.165 0.000 0.263 20 E C -2.060 174.676 176.600 0.226 0.000 1.030 20 E CA -1.016 55.484 56.400 0.167 0.000 0.934 20 E CB 0.286 30.076 29.700 0.151 0.000 0.943 20 E HN 0.531 nan 8.360 nan 0.000 0.444 21 P HA -0.019 nan 4.420 nan 0.000 0.249 21 P C -0.292 177.095 177.300 0.144 0.000 1.737 21 P CA 0.635 63.835 63.100 0.166 0.000 1.128 21 P CB -0.107 31.655 31.700 0.104 0.000 1.942 22 L N 0.127 121.465 121.223 0.192 0.000 2.817 22 L HA 0.324 4.763 4.340 0.165 0.000 0.248 22 L C 0.529 177.254 176.870 -0.242 0.000 1.133 22 L CA -0.061 54.747 54.840 -0.053 0.000 0.935 22 L CB -0.106 41.850 42.059 -0.171 0.000 1.266 22 L HN 0.022 nan 8.230 nan 0.000 0.535 23 F N 0.357 120.381 119.950 0.124 0.000 2.509 23 F HA 0.617 5.240 4.527 0.159 0.000 0.334 23 F C 0.594 176.442 175.800 0.081 0.000 1.060 23 F CA -0.832 57.249 58.000 0.134 0.000 0.997 23 F CB 1.784 40.881 39.000 0.161 0.000 1.271 23 F HN -0.183 nan 8.300 nan 0.000 0.488 24 S N 0.067 115.922 115.700 0.259 0.000 2.556 24 S HA 0.466 5.035 4.470 0.165 0.000 0.271 24 S C -1.402 173.174 174.600 -0.039 0.000 1.135 24 S CA -1.226 56.985 58.200 0.018 0.000 0.858 24 S CB 1.602 64.695 63.200 -0.178 0.000 1.114 24 S HN 0.445 nan 8.310 nan 0.000 0.468 25 N N 0.176 118.819 118.700 -0.094 0.000 2.508 25 N HA 0.471 5.310 4.740 0.165 0.000 0.264 25 N C -0.699 174.661 175.510 -0.249 0.000 1.216 25 N CA -0.082 52.957 53.050 -0.019 0.000 0.943 25 N CB 0.232 38.740 38.487 0.035 0.000 1.113 25 N HN 0.711 nan 8.380 nan 0.000 0.447 26 F N -1.137 118.864 119.950 0.085 0.000 2.876 26 F HA 0.300 4.929 4.527 0.169 0.000 0.344 26 F C 1.502 177.318 175.800 0.027 0.000 1.029 26 F CA -0.428 57.599 58.000 0.045 0.000 1.154 26 F CB 0.309 39.326 39.000 0.029 0.000 1.040 26 F HN 0.440 nan 8.300 nan 0.000 0.576 27 G N -0.380 108.538 108.800 0.196 0.000 2.557 27 G HA2 0.383 4.442 3.960 0.165 0.000 0.292 27 G HA3 0.383 4.442 3.960 0.165 0.000 0.292 27 G C 1.112 176.062 174.900 0.083 0.000 1.237 27 G CA 0.020 45.181 45.100 0.102 0.000 0.978 27 G HN 0.199 nan 8.290 nan 0.000 0.498 28 G N -1.177 107.657 108.800 0.056 0.000 2.744 28 G HA2 0.046 4.105 3.960 0.165 0.000 0.211 28 G HA3 0.046 4.105 3.960 0.165 0.000 0.211 28 G C 0.845 175.790 174.900 0.074 0.000 1.143 28 G CA -0.094 45.041 45.100 0.057 0.000 0.788 28 G HN 0.440 nan 8.290 nan 0.000 0.534 29 R N -0.178 120.380 120.500 0.096 0.000 2.338 29 R HA 0.515 4.954 4.340 0.165 0.000 0.317 29 R C 0.982 177.398 176.300 0.193 0.000 0.968 29 R CA -0.064 56.123 56.100 0.145 0.000 0.849 29 R CB 1.732 32.135 30.300 0.172 0.000 1.128 29 R HN 0.041 nan 8.270 nan 0.000 0.448 30 A N 2.129 125.047 122.820 0.162 0.000 1.929 30 A HA -0.058 4.361 4.320 0.165 0.000 0.216 30 A C 0.693 178.378 177.584 0.167 0.000 1.176 30 A CA 1.328 53.451 52.037 0.143 0.000 0.628 30 A CB 0.051 19.111 19.000 0.100 0.000 0.816 30 A HN 0.697 nan 8.150 nan 0.000 0.444 31 S N -1.780 114.044 115.700 0.207 0.000 2.569 31 S HA 0.790 5.359 4.470 0.165 0.000 0.280 31 S C -0.652 174.098 174.600 0.250 0.000 1.111 31 S CA -0.392 57.894 58.200 0.143 0.000 0.887 31 S CB 1.683 64.983 63.200 0.168 0.000 1.095 31 S HN 1.199 nan 8.310 nan 0.000 0.476 32 F N -1.877 118.037 119.950 -0.060 0.000 2.817 32 F HA 0.964 5.589 4.527 0.163 0.000 0.317 32 F C -0.329 175.024 175.800 -0.745 0.000 1.168 32 F CA -0.263 57.550 58.000 -0.311 0.000 0.911 32 F CB 0.913 39.840 39.000 -0.122 0.000 1.337 32 F HN 1.143 nan 8.300 nan 0.000 0.464 33 G N -0.953 107.480 108.800 -0.611 0.000 2.356 33 G HA2 0.751 4.810 3.960 0.165 0.000 0.294 33 G HA3 0.751 4.810 3.960 0.165 0.000 0.294 33 G C -1.006 173.679 174.900 -0.358 0.000 1.423 33 G CA 0.005 44.679 45.100 -0.710 0.000 0.806 33 G HN 2.237 nan 8.290 nan 0.000 0.527 34 G N -1.444 107.124 108.800 -0.388 0.000 2.345 34 G HA2 0.503 4.562 3.960 0.165 0.000 0.285 34 G HA3 0.503 4.562 3.960 0.165 0.000 0.285 34 G C -1.209 173.585 174.900 -0.176 0.000 1.297 34 G CA -0.128 44.896 45.100 -0.127 0.000 0.875 34 G HN 0.786 nan 8.290 nan 0.000 0.506 35 Q N 0.134 119.838 119.800 -0.160 0.000 2.288 35 Q HA 0.566 5.005 4.340 0.165 0.000 0.254 35 Q C 0.532 176.410 176.000 -0.204 0.000 0.932 35 Q CA -0.623 54.956 55.803 -0.374 0.000 0.902 35 Q CB 0.780 29.346 28.738 -0.287 0.000 1.203 35 Q HN 0.681 nan 8.270 nan 0.000 0.415 36 I N 0.699 121.161 120.570 -0.180 0.000 2.664 36 I HA 0.562 4.831 4.170 0.165 0.000 0.308 36 I C -0.801 175.333 176.117 0.028 0.000 0.984 36 I CA -0.956 60.328 61.300 -0.025 0.000 1.213 36 I CB 1.261 39.274 38.000 0.021 0.000 1.379 36 I HN 0.532 nan 8.210 nan 0.000 0.501 37 I N 3.358 123.989 120.570 0.102 0.000 2.478 37 I HA 0.286 4.555 4.170 0.165 0.000 0.287 37 I C -0.002 176.168 176.117 0.089 0.000 1.042 37 I CA -0.477 60.895 61.300 0.121 0.000 1.067 37 I CB 2.261 40.393 38.000 0.220 0.000 1.233 37 I HN 0.773 nan 8.210 nan 0.000 0.431 38 T N 3.411 118.008 114.554 0.071 0.000 2.922 38 T HA 0.778 5.227 4.350 0.165 0.000 0.285 38 T C -0.357 174.363 174.700 0.035 0.000 1.005 38 T CA -0.604 61.520 62.100 0.040 0.000 1.061 38 T CB 1.924 70.815 68.868 0.039 0.000 1.007 38 T HN 0.245 nan 8.240 nan 0.000 0.502 39 V N 1.472 121.397 119.914 0.019 0.000 2.841 39 V HA 0.620 4.839 4.120 0.165 0.000 0.310 39 V C -0.475 175.640 176.094 0.035 0.000 1.090 39 V CA -1.079 61.231 62.300 0.016 0.000 0.930 39 V CB 2.127 33.938 31.823 -0.020 0.000 1.014 39 V HN 1.060 nan 8.190 nan 0.000 0.425 40 K N 3.166 123.592 120.400 0.043 0.000 2.483 40 K HA 0.770 5.189 4.320 0.165 0.000 0.256 40 K C -0.817 175.820 176.600 0.061 0.000 0.961 40 K CA -0.248 56.078 56.287 0.064 0.000 0.873 40 K CB 1.363 33.902 32.500 0.064 0.000 1.107 40 K HN 1.080 nan 8.250 nan 0.000 0.432 41 C N 1.020 120.365 119.300 0.075 0.000 3.336 41 C HA 0.751 5.310 4.460 0.165 0.000 0.339 41 C C -1.678 173.414 174.990 0.169 0.000 1.468 41 C CA -1.205 57.865 59.018 0.086 0.000 1.287 41 C CB 0.914 28.673 27.740 0.032 0.000 1.682 41 C HN 0.799 nan 8.230 nan 0.000 0.451 42 F N 1.777 121.702 119.950 -0.042 0.000 2.730 42 F HA 0.487 5.002 4.527 -0.019 0.000 0.335 42 F C 0.488 176.252 175.800 -0.060 0.000 1.212 42 F CA -0.335 57.630 58.000 -0.059 0.000 1.016 42 F CB 0.903 39.875 39.000 -0.047 0.000 1.290 42 F HN 0.998 nan 8.300 nan 0.000 0.495 43 E N 2.412 122.258 120.200 -0.590 0.000 2.403 43 E HA -0.264 4.185 4.350 0.165 0.000 0.241 43 E C -0.898 175.570 176.600 -0.219 0.000 1.201 43 E CA 1.113 57.225 56.400 -0.481 0.000 0.721 43 E CB -0.862 28.441 29.700 -0.662 0.000 1.245 43 E HN 0.516 nan 8.360 nan 0.000 0.392 44 D N 0.362 120.681 120.400 -0.135 0.000 2.966 44 D HA 0.104 4.843 4.640 0.165 0.000 0.222 44 D C -0.506 175.770 176.300 -0.040 0.000 1.292 44 D CA -0.610 53.353 54.000 -0.062 0.000 0.907 44 D CB 0.790 41.577 40.800 -0.021 0.000 1.621 44 D HN 0.070 nan 8.370 nan 0.000 0.557 45 N N 2.085 120.780 118.700 -0.008 0.000 2.338 45 N HA 0.165 5.005 4.740 0.165 0.000 0.251 45 N C 1.287 176.876 175.510 0.131 0.000 1.199 45 N CA -0.159 52.905 53.050 0.025 0.000 0.879 45 N CB 0.545 39.037 38.487 0.008 0.000 1.159 45 N HN 0.408 nan 8.380 nan 0.000 0.514 46 G N 1.117 109.964 108.800 0.079 0.000 2.421 46 G HA2 -0.170 3.889 3.960 0.165 0.000 0.216 46 G HA3 -0.170 3.889 3.960 0.165 0.000 0.216 46 G C 1.323 176.281 174.900 0.096 0.000 1.171 46 G CA 0.463 45.611 45.100 0.079 0.000 0.775 46 G HN 0.309 nan 8.290 nan 0.000 0.543 47 L N 0.135 121.386 121.223 0.046 0.000 2.042 47 L HA -0.049 4.390 4.340 0.165 0.000 0.210 47 L C 2.964 179.834 176.870 0.000 0.000 1.076 47 L CA 0.726 55.581 54.840 0.026 0.000 0.749 47 L CB -0.355 41.711 42.059 0.011 0.000 0.893 47 L HN 0.234 nan 8.230 nan 0.000 0.432 48 L N -1.823 119.377 121.223 -0.039 0.000 2.081 48 L HA -0.294 4.145 4.340 0.165 0.000 0.212 48 L C 2.501 179.255 176.870 -0.193 0.000 1.080 48 L CA 1.575 56.319 54.840 -0.160 0.000 0.754 48 L CB -0.857 41.070 42.059 -0.220 0.000 0.893 48 L HN 0.220 nan 8.230 nan 0.000 0.433 49 Y N 0.595 120.826 120.300 -0.114 0.000 2.163 49 Y HA -0.235 4.410 4.550 0.158 0.000 0.288 49 Y C 2.588 178.447 175.900 -0.069 0.000 1.136 49 Y CA 1.507 59.549 58.100 -0.097 0.000 1.147 49 Y CB -0.208 38.209 38.460 -0.071 0.000 0.987 49 Y HN 0.225 nan 8.280 nan 0.000 0.509 50 D N -0.052 120.416 120.400 0.113 0.000 2.144 50 D HA -0.168 4.571 4.640 0.165 0.000 0.199 50 D C 2.175 178.506 176.300 0.052 0.000 0.984 50 D CA 1.296 55.340 54.000 0.072 0.000 0.834 50 D CB -0.420 40.412 40.800 0.055 0.000 0.955 50 D HN 0.335 nan 8.370 nan 0.000 0.465 51 L N 0.133 121.361 121.223 0.008 0.000 2.072 51 L HA -0.045 4.394 4.340 0.165 0.000 0.205 51 L C 2.399 179.284 176.870 0.026 0.000 1.079 51 L CA 0.512 55.367 54.840 0.024 0.000 0.752 51 L CB -0.231 41.805 42.059 -0.038 0.000 0.906 51 L HN -0.027 nan 8.230 nan 0.000 0.436 52 L N -0.511 120.589 121.223 -0.204 0.000 2.551 52 L HA -0.117 4.322 4.340 0.165 0.000 0.228 52 L C 2.013 178.910 176.870 0.046 0.000 1.153 52 L CA 0.499 55.144 54.840 -0.326 0.000 0.851 52 L CB -0.306 41.403 42.059 -0.583 0.000 0.959 52 L HN 0.278 nan 8.230 nan 0.000 0.451 53 E N -0.322 119.928 120.200 0.083 0.000 2.347 53 E HA -0.072 4.377 4.350 0.165 0.000 0.196 53 E C 0.440 177.135 176.600 0.159 0.000 1.008 53 E CA 0.321 56.790 56.400 0.114 0.000 0.852 53 E CB 0.269 30.026 29.700 0.094 0.000 0.783 53 E HN 0.531 nan 8.360 nan 0.000 0.505 54 Q N 0.467 120.407 119.800 0.233 0.000 2.221 54 Q HA 0.149 4.588 4.340 0.165 0.000 0.242 54 Q C -0.114 176.018 176.000 0.221 0.000 0.940 54 Q CA -0.724 55.197 55.803 0.196 0.000 0.896 54 Q CB 0.824 29.671 28.738 0.182 0.000 1.226 54 Q HN 0.037 nan 8.270 nan 0.000 0.463 55 N N 0.129 118.853 118.700 0.040 0.000 2.492 55 N HA 0.016 4.855 4.740 0.165 0.000 0.260 55 N C -0.343 174.906 175.510 -0.435 0.000 1.215 55 N CA 0.429 53.419 53.050 -0.100 0.000 0.923 55 N CB 0.776 39.205 38.487 -0.096 0.000 1.092 55 N HN 0.814 nan 8.380 nan 0.000 0.448 56 G N 2.900 111.186 108.800 -0.857 0.000 4.110 56 G HA2 0.023 4.083 3.960 0.165 0.000 0.292 56 G HA3 0.023 4.083 3.960 0.165 0.000 0.292 56 G C 0.457 174.842 174.900 -0.857 0.000 1.020 56 G CA -0.447 43.665 45.100 -1.645 0.000 0.808 56 G HN 0.664 nan 8.290 nan 0.000 0.474 57 R N 0.702 120.937 120.500 -0.443 0.000 2.537 57 R HA 0.292 4.731 4.340 0.165 0.000 0.281 57 R C 1.470 177.644 176.300 -0.210 0.000 0.988 57 R CA 1.412 57.371 56.100 -0.234 0.000 1.077 57 R CB 0.008 30.229 30.300 -0.132 0.000 0.932 57 R HN 0.544 nan 8.270 nan 0.000 0.409 58 G N 3.465 112.193 108.800 -0.119 0.000 2.168 58 G HA2 -0.327 3.732 3.960 0.165 0.000 0.263 58 G HA3 -0.327 3.732 3.960 0.165 0.000 0.263 58 G C 0.001 174.833 174.900 -0.113 0.000 0.977 58 G CA 0.534 45.596 45.100 -0.063 0.000 0.659 58 G HN 0.618 nan 8.290 nan 0.000 0.533 59 R N -0.951 119.414 120.500 -0.225 0.000 2.778 59 R HA 0.689 5.128 4.340 0.165 0.000 0.277 59 R C -0.786 175.514 176.300 0.000 0.000 0.977 59 R CA -0.789 55.175 56.100 -0.227 0.000 0.950 59 R CB 2.498 32.480 30.300 -0.530 0.000 1.165 59 R HN 0.085 nan 8.270 nan 0.000 0.474 60 V N 3.077 123.066 119.914 0.125 0.000 2.588 60 V HA 0.293 4.512 4.120 0.165 0.000 0.304 60 V C -0.815 175.452 176.094 0.288 0.000 1.042 60 V CA -0.918 61.516 62.300 0.224 0.000 0.877 60 V CB 1.941 33.844 31.823 0.133 0.000 0.996 60 V HN 0.483 nan 8.190 nan 0.000 0.425 61 L N 6.104 127.455 121.223 0.213 0.000 2.265 61 L HA 0.571 5.010 4.340 0.165 0.000 0.288 61 L C -0.349 176.503 176.870 -0.030 0.000 1.058 61 L CA 0.297 55.154 54.840 0.029 0.000 0.809 61 L CB 1.428 43.285 42.059 -0.337 0.000 1.179 61 L HN 0.468 nan 8.230 nan 0.000 0.429 62 V N 6.441 126.341 119.914 -0.024 0.000 2.328 62 V HA 0.371 4.590 4.120 0.165 0.000 0.278 62 V C -0.292 175.772 176.094 -0.051 0.000 1.021 62 V CA -0.648 61.608 62.300 -0.073 0.000 0.838 62 V CB 1.445 33.165 31.823 -0.171 0.000 0.999 62 V HN 0.499 nan 8.190 nan 0.000 0.447 63 V N 3.976 123.859 119.914 -0.052 0.000 2.347 63 V HA 0.320 4.539 4.120 0.165 0.000 0.280 63 V C 0.116 176.198 176.094 -0.020 0.000 1.021 63 V CA -0.529 61.745 62.300 -0.043 0.000 0.847 63 V CB 1.699 33.467 31.823 -0.093 0.000 0.990 63 V HN 0.852 nan 8.190 nan 0.000 0.444 64 D N 4.470 124.919 120.400 0.081 0.000 2.453 64 D HA 0.189 4.928 4.640 0.165 0.000 0.223 64 D C 1.081 177.444 176.300 0.104 0.000 1.183 64 D CA -0.090 54.014 54.000 0.173 0.000 0.933 64 D CB 1.264 42.239 40.800 0.291 0.000 1.038 64 D HN 0.655 nan 8.370 nan 0.000 0.513 65 G N 1.619 110.415 108.800 -0.007 0.000 3.262 65 G HA2 0.295 4.354 3.960 0.165 0.000 0.228 65 G HA3 0.295 4.354 3.960 0.165 0.000 0.228 65 G C 1.196 176.100 174.900 0.007 0.000 1.197 65 G CA 0.024 45.097 45.100 -0.045 0.000 0.819 65 G HN 0.752 nan 8.290 nan 0.000 0.531 66 G N -0.793 108.029 108.800 0.036 0.000 2.175 66 G HA2 0.089 4.148 3.960 0.165 0.000 0.265 66 G HA3 0.089 4.148 3.960 0.165 0.000 0.265 66 G C 1.301 175.948 174.900 -0.422 0.000 0.979 66 G CA 1.006 46.126 45.100 0.033 0.000 0.663 66 G HN 1.896 nan 8.290 nan 0.000 0.533 67 G N -1.291 106.806 108.800 -1.171 0.000 2.148 67 G HA2 0.025 4.084 3.960 0.165 0.000 0.254 67 G HA3 0.025 4.084 3.960 0.165 0.000 0.254 67 G C 0.602 175.234 174.900 -0.448 0.000 0.981 67 G CA 1.414 45.770 45.100 -1.240 0.000 0.670 67 G HN 2.260 nan 8.290 nan 0.000 0.528 68 S N -0.368 115.177 115.700 -0.258 0.000 2.537 68 S HA 0.392 4.961 4.470 0.165 0.000 0.286 68 S C 1.352 175.810 174.600 -0.237 0.000 1.299 68 S CA 0.509 58.592 58.200 -0.195 0.000 1.067 68 S CB 1.143 64.084 63.200 -0.432 0.000 0.864 68 S HN 1.622 nan 8.310 nan 0.000 0.494 69 V N 3.620 123.431 119.914 -0.171 0.000 3.006 69 V HA 0.459 4.678 4.120 0.165 0.000 0.357 69 V C 1.099 177.113 176.094 -0.134 0.000 1.377 69 V CA -0.297 61.911 62.300 -0.154 0.000 1.198 69 V CB -0.627 31.127 31.823 -0.115 0.000 1.216 69 V HN 0.845 nan 8.190 nan 0.000 0.520 70 R N 0.309 120.715 120.500 -0.157 0.000 2.254 70 R HA 0.406 4.845 4.340 0.165 0.000 0.193 70 R C 0.108 176.313 176.300 -0.158 0.000 0.929 70 R CA 0.050 56.069 56.100 -0.135 0.000 1.038 70 R CB 0.436 30.665 30.300 -0.119 0.000 1.009 70 R HN 0.329 nan 8.270 nan 0.000 0.512 71 R N 0.408 120.780 120.500 -0.213 0.000 2.621 71 R HA 0.429 4.868 4.340 0.165 0.000 0.284 71 R C -1.268 174.903 176.300 -0.214 0.000 0.998 71 R CA -0.785 55.191 56.100 -0.206 0.000 0.895 71 R CB 1.941 32.094 30.300 -0.245 0.000 1.195 71 R HN 0.029 nan 8.270 nan 0.000 0.450 72 A N 3.545 126.258 122.820 -0.178 0.000 2.309 72 A HA 0.344 4.763 4.320 0.165 0.000 0.290 72 A C 1.190 178.670 177.584 -0.173 0.000 1.206 72 A CA -0.413 51.513 52.037 -0.186 0.000 0.850 72 A CB 0.220 19.119 19.000 -0.169 0.000 1.118 72 A HN 0.775 nan 8.150 nan 0.000 0.523 73 L N 2.639 123.748 121.223 -0.190 0.000 2.240 73 L HA 0.022 4.461 4.340 0.165 0.000 0.211 73 L C -0.059 176.711 176.870 -0.168 0.000 1.106 73 L CA 0.725 55.464 54.840 -0.169 0.000 0.793 73 L CB -0.117 41.836 42.059 -0.176 0.000 0.927 73 L HN 0.487 nan 8.230 nan 0.000 0.446 74 V N 0.150 119.951 119.914 -0.188 0.000 2.540 74 V HA 0.345 4.564 4.120 0.165 0.000 0.302 74 V C -0.992 174.999 176.094 -0.171 0.000 1.035 74 V CA -0.875 61.306 62.300 -0.198 0.000 0.873 74 V CB 1.881 33.573 31.823 -0.218 0.000 0.992 74 V HN 0.174 nan 8.190 nan 0.000 0.428 75 D N 3.365 123.680 120.400 -0.142 0.000 2.758 75 D HA 0.635 5.374 4.640 0.165 0.000 0.279 75 D C 0.985 177.231 176.300 -0.091 0.000 1.111 75 D CA -0.072 53.866 54.000 -0.104 0.000 1.109 75 D CB 1.395 42.156 40.800 -0.066 0.000 1.428 75 D HN 0.473 nan 8.370 nan 0.000 0.586 76 A N -0.366 122.418 122.820 -0.060 0.000 1.908 76 A HA -0.245 4.174 4.320 0.165 0.000 0.218 76 A C 1.913 179.471 177.584 -0.043 0.000 1.181 76 A CA 2.225 54.235 52.037 -0.045 0.000 0.627 76 A CB -1.038 17.947 19.000 -0.026 0.000 0.818 76 A HN 0.727 nan 8.150 nan 0.000 0.445 77 E N -0.705 119.483 120.200 -0.021 0.000 2.017 77 E HA -0.214 4.235 4.350 0.165 0.000 0.193 77 E C 1.962 178.535 176.600 -0.045 0.000 0.997 77 E CA 1.480 57.884 56.400 0.007 0.000 0.804 77 E CB -0.254 29.493 29.700 0.077 0.000 0.757 77 E HN 0.405 nan 8.360 nan 0.000 0.448 78 L N 1.057 122.202 121.223 -0.131 0.000 2.042 78 L HA -0.142 4.297 4.340 0.165 0.000 0.210 78 L C 2.279 178.972 176.870 -0.294 0.000 1.076 78 L CA 2.277 56.880 54.840 -0.394 0.000 0.749 78 L CB -0.867 40.837 42.059 -0.591 0.000 0.893 78 L HN 0.220 nan 8.230 nan 0.000 0.432 79 A N -0.684 122.013 122.820 -0.204 0.000 1.933 79 A HA -0.221 4.198 4.320 0.165 0.000 0.218 79 A C 2.431 179.945 177.584 -0.117 0.000 1.175 79 A CA 1.746 53.683 52.037 -0.167 0.000 0.628 79 A CB -0.528 18.400 19.000 -0.120 0.000 0.814 79 A HN 0.499 nan 8.150 nan 0.000 0.444 80 R N -1.329 119.122 120.500 -0.082 0.000 2.148 80 R HA -0.047 4.392 4.340 0.165 0.000 0.227 80 R C 2.020 178.298 176.300 -0.037 0.000 1.103 80 R CA 1.184 57.258 56.100 -0.042 0.000 0.983 80 R CB -0.374 29.914 30.300 -0.020 0.000 0.874 80 R HN 0.501 nan 8.270 nan 0.000 0.451 81 L N 0.446 121.626 121.223 -0.071 0.000 2.072 81 L HA -0.013 4.426 4.340 0.165 0.000 0.205 81 L C 2.175 179.016 176.870 -0.048 0.000 1.079 81 L CA 1.755 56.563 54.840 -0.053 0.000 0.752 81 L CB -0.529 41.471 42.059 -0.097 0.000 0.906 81 L HN 0.079 nan 8.230 nan 0.000 0.436 82 A N -1.052 121.686 122.820 -0.137 0.000 1.902 82 A HA -0.144 4.275 4.320 0.165 0.000 0.217 82 A C 2.236 179.877 177.584 0.096 0.000 1.181 82 A CA 2.001 53.964 52.037 -0.123 0.000 0.623 82 A CB -1.095 17.730 19.000 -0.292 0.000 0.818 82 A HN 0.293 nan 8.150 nan 0.000 0.443 83 V N -0.019 119.910 119.914 0.025 0.000 2.407 83 V HA -0.290 3.929 4.120 0.165 0.000 0.248 83 V C 2.722 178.855 176.094 0.065 0.000 1.055 83 V CA 2.327 64.654 62.300 0.046 0.000 1.049 83 V CB -0.817 31.014 31.823 0.012 0.000 0.662 83 V HN 0.752 nan 8.190 nan 0.000 0.455 84 Q N 1.151 120.984 119.800 0.056 0.000 2.061 84 Q HA -0.192 4.247 4.340 0.165 0.000 0.204 84 Q C 1.564 177.614 176.000 0.084 0.000 0.984 84 Q CA 2.006 57.843 55.803 0.057 0.000 0.846 84 Q CB -0.280 28.486 28.738 0.047 0.000 0.902 84 Q HN 0.618 nan 8.270 nan 0.000 0.421 85 N N 0.698 119.489 118.700 0.152 0.000 2.295 85 N HA 0.032 4.871 4.740 0.165 0.000 0.221 85 N C -0.891 174.687 175.510 0.113 0.000 1.129 85 N CA 0.542 53.695 53.050 0.171 0.000 0.836 85 N CB 0.441 39.099 38.487 0.286 0.000 1.040 85 N HN 0.370 nan 8.380 nan 0.000 0.494 86 E N -1.262 118.996 120.200 0.098 0.000 2.722 86 E HA -0.223 4.226 4.350 0.165 0.000 0.265 86 E C -0.932 175.664 176.600 -0.006 0.000 1.081 86 E CA 0.321 56.736 56.400 0.026 0.000 0.781 86 E CB -1.691 27.985 29.700 -0.039 0.000 1.372 86 E HN 0.393 nan 8.360 nan 0.000 0.423 87 W N 1.159 122.424 121.300 -0.060 0.000 2.181 87 W HA 0.075 4.837 4.660 0.171 0.000 0.335 87 W C 1.719 178.175 176.519 -0.104 0.000 1.310 87 W CA -0.214 57.081 57.345 -0.083 0.000 1.226 87 W CB 0.415 29.808 29.460 -0.111 0.000 1.155 87 W HN -0.013 nan 8.180 nan 0.000 0.565 88 E N 1.475 121.725 120.200 0.084 0.000 2.047 88 E HA 0.072 4.522 4.350 0.165 0.000 0.191 88 E C 0.992 177.473 176.600 -0.200 0.000 0.987 88 E CA 1.246 57.651 56.400 0.008 0.000 0.799 88 E CB -0.310 29.418 29.700 0.046 0.000 0.752 88 E HN 0.547 nan 8.360 nan 0.000 0.449 89 G N -0.791 107.837 108.800 -0.287 0.000 2.495 89 G HA2 0.545 4.604 3.960 0.165 0.000 0.294 89 G HA3 0.545 4.604 3.960 0.165 0.000 0.294 89 G C -1.711 172.935 174.900 -0.423 0.000 1.397 89 G CA -0.860 43.765 45.100 -0.791 0.000 0.790 89 G HN 0.003 nan 8.290 nan 0.000 0.486 90 L N -0.327 120.629 121.223 -0.446 0.000 2.401 90 L HA 0.724 5.164 4.340 0.165 0.000 0.266 90 L C -0.774 176.054 176.870 -0.069 0.000 0.991 90 L CA -1.196 53.519 54.840 -0.209 0.000 0.818 90 L CB 2.452 44.374 42.059 -0.229 0.000 1.321 90 L HN 0.302 nan 8.230 nan 0.000 0.413 91 V N 3.902 123.805 119.914 -0.019 0.000 2.325 91 V HA 0.395 4.614 4.120 0.165 0.000 0.280 91 V C -0.486 175.594 176.094 -0.024 0.000 1.016 91 V CA -0.225 62.082 62.300 0.012 0.000 0.818 91 V CB 1.625 33.436 31.823 -0.019 0.000 1.019 91 V HN 0.439 nan 8.190 nan 0.000 0.434 92 I N 4.669 125.267 120.570 0.047 0.000 2.328 92 I HA 0.270 4.539 4.170 0.165 0.000 0.287 92 I C -0.052 176.144 176.117 0.130 0.000 1.012 92 I CA -0.334 60.973 61.300 0.012 0.000 1.195 92 I CB 0.875 38.843 38.000 -0.053 0.000 1.350 92 I HN 0.640 nan 8.210 nan 0.000 0.464 93 Y N 7.078 127.204 120.300 -0.290 0.000 2.724 93 Y HA 0.567 5.219 4.550 0.170 0.000 0.354 93 Y C 0.696 176.448 175.900 -0.247 0.000 1.270 93 Y CA -0.041 57.811 58.100 -0.413 0.000 1.902 93 Y CB -0.403 37.355 38.460 -1.171 0.000 1.981 93 Y HN 0.728 nan 8.280 nan 0.000 0.428 94 G N 1.059 109.716 108.800 -0.238 0.000 2.474 94 G HA2 0.556 4.615 3.960 0.165 0.000 0.234 94 G HA3 0.556 4.615 3.960 0.165 0.000 0.234 94 G C -1.871 172.897 174.900 -0.221 0.000 1.204 94 G CA -0.293 44.629 45.100 -0.296 0.000 0.939 94 G HN 0.550 nan 8.290 nan 0.000 0.491 95 A N -1.090 121.590 122.820 -0.233 0.000 2.386 95 A HA 0.960 5.379 4.320 0.165 0.000 0.308 95 A C 0.054 177.466 177.584 -0.288 0.000 1.128 95 A CA 0.031 51.917 52.037 -0.251 0.000 0.789 95 A CB 1.492 20.358 19.000 -0.223 0.000 1.325 95 A HN 2.114 nan 8.150 nan 0.000 0.437 96 V N -1.378 118.295 119.914 -0.402 0.000 3.229 96 V HA 0.939 5.158 4.120 0.165 0.000 0.310 96 V C -0.143 175.760 176.094 -0.318 0.000 1.206 96 V CA -0.938 61.124 62.300 -0.397 0.000 1.051 96 V CB 1.502 32.976 31.823 -0.581 0.000 1.183 96 V HN 1.146 nan 8.190 nan 0.000 0.466 97 R N -1.413 118.941 120.500 -0.243 0.000 2.764 97 R HA 0.462 4.901 4.340 0.165 0.000 0.270 97 R C -1.107 175.126 176.300 -0.112 0.000 1.014 97 R CA -0.467 55.538 56.100 -0.158 0.000 0.904 97 R CB 1.668 31.893 30.300 -0.124 0.000 1.236 97 R HN 0.914 nan 8.270 nan 0.000 0.466 98 Q N 0.270 120.029 119.800 -0.068 0.000 2.435 98 Q HA -0.201 4.238 4.340 0.165 0.000 0.312 98 Q C 1.187 177.179 176.000 -0.013 0.000 1.333 98 Q CA 0.635 56.418 55.803 -0.034 0.000 0.883 98 Q CB -1.904 26.813 28.738 -0.035 0.000 1.170 98 Q HN 0.620 nan 8.270 nan 0.000 0.443 99 V N -3.144 116.773 119.914 0.006 0.000 2.278 99 V HA -0.347 3.872 4.120 0.165 0.000 0.251 99 V C 1.617 177.766 176.094 0.092 0.000 1.062 99 V CA 2.362 64.717 62.300 0.092 0.000 1.038 99 V CB -0.297 31.644 31.823 0.198 0.000 0.646 99 V HN 0.284 nan 8.190 nan 0.000 0.447 100 D N 0.767 121.203 120.400 0.060 0.000 2.133 100 D HA -0.168 4.571 4.640 0.165 0.000 0.195 100 D C 1.912 178.234 176.300 0.037 0.000 0.997 100 D CA 1.925 55.953 54.000 0.046 0.000 0.840 100 D CB -0.458 40.360 40.800 0.030 0.000 0.947 100 D HN 0.595 nan 8.370 nan 0.000 0.452 101 D N -0.445 119.969 120.400 0.024 0.000 2.183 101 D HA -0.024 4.715 4.640 0.165 0.000 0.203 101 D C 2.272 178.583 176.300 0.019 0.000 0.969 101 D CA 0.225 54.234 54.000 0.015 0.000 0.842 101 D CB -0.230 40.572 40.800 0.002 0.000 0.957 101 D HN 0.239 nan 8.370 nan 0.000 0.484 102 L N 0.792 122.031 121.223 0.026 0.000 2.083 102 L HA -0.142 4.297 4.340 0.165 0.000 0.209 102 L C 2.014 178.918 176.870 0.056 0.000 1.083 102 L CA 1.149 56.008 54.840 0.033 0.000 0.752 102 L CB -0.457 41.630 42.059 0.046 0.000 0.899 102 L HN 0.009 nan 8.230 nan 0.000 0.433 103 E N 0.109 120.352 120.200 0.072 0.000 2.401 103 E HA -0.193 4.256 4.350 0.165 0.000 0.199 103 E C 1.409 178.036 176.600 0.045 0.000 1.023 103 E CA 0.702 57.142 56.400 0.066 0.000 0.859 103 E CB 0.040 29.777 29.700 0.062 0.000 0.780 103 E HN 0.573 nan 8.360 nan 0.000 0.523 104 E N 0.041 120.262 120.200 0.035 0.000 2.481 104 E HA 0.107 4.556 4.350 0.165 0.000 0.198 104 E C -0.087 176.526 176.600 0.022 0.000 1.027 104 E CA -0.116 56.300 56.400 0.027 0.000 0.900 104 E CB 0.475 30.188 29.700 0.021 0.000 0.993 104 E HN 0.141 nan 8.360 nan 0.000 0.482 105 L N 1.728 122.962 121.223 0.018 0.000 2.292 105 L HA 0.208 4.647 4.340 0.165 0.000 0.284 105 L C 0.120 176.998 176.870 0.013 0.000 1.065 105 L CA -0.705 54.140 54.840 0.009 0.000 0.806 105 L CB 0.834 42.889 42.059 -0.007 0.000 1.175 105 L HN -0.097 nan 8.230 nan 0.000 0.431 106 D N 4.858 125.268 120.400 0.017 0.000 2.597 106 D HA 0.323 5.062 4.640 0.165 0.000 0.228 106 D C -0.616 175.692 176.300 0.013 0.000 1.120 106 D CA 0.434 54.448 54.000 0.025 0.000 1.083 106 D CB -0.104 40.715 40.800 0.031 0.000 1.116 106 D HN 0.390 nan 8.370 nan 0.000 0.487 107 I N 0.629 121.195 120.570 -0.007 0.000 2.828 107 I HA 0.465 4.734 4.170 0.165 0.000 0.295 107 I C -0.438 175.607 176.117 -0.120 0.000 1.459 107 I CA -0.919 60.342 61.300 -0.066 0.000 1.015 107 I CB 1.814 39.765 38.000 -0.080 0.000 1.345 107 I HN 0.234 nan 8.210 nan 0.000 0.449 108 G N 6.535 115.136 108.800 -0.331 0.000 2.372 108 G HA2 0.658 4.717 3.960 0.165 0.000 0.283 108 G HA3 0.658 4.717 3.960 0.165 0.000 0.283 108 G C -0.987 173.585 174.900 -0.547 0.000 1.177 108 G CA -0.363 44.453 45.100 -0.473 0.000 0.842 108 G HN 0.516 nan 8.290 nan 0.000 0.503 109 I N 1.573 122.096 120.570 -0.079 0.000 2.534 109 I HA 0.226 4.495 4.170 0.165 0.000 0.286 109 I C -0.856 175.430 176.117 0.281 0.000 1.094 109 I CA -0.646 60.672 61.300 0.029 0.000 1.055 109 I CB 2.206 40.237 38.000 0.051 0.000 1.225 109 I HN 0.239 nan 8.210 nan 0.000 0.435 110 Q N 5.029 125.017 119.800 0.312 0.000 2.331 110 Q HA 0.851 5.290 4.340 0.165 0.000 0.267 110 Q C -0.901 175.383 176.000 0.473 0.000 1.006 110 Q CA -0.570 55.481 55.803 0.414 0.000 0.818 110 Q CB 3.222 32.143 28.738 0.305 0.000 1.276 110 Q HN 0.814 nan 8.270 nan 0.000 0.450 111 A N 2.024 125.239 122.820 0.658 0.000 2.609 111 A HA 0.537 4.956 4.320 0.165 0.000 0.291 111 A C 0.193 178.006 177.584 0.381 0.000 1.096 111 A CA -0.526 51.794 52.037 0.472 0.000 0.684 111 A CB 1.085 20.117 19.000 0.053 0.000 1.282 111 A HN 0.781 nan 8.150 nan 0.000 0.412 112 M N 0.102 119.712 119.600 0.016 0.000 2.236 112 M HA 0.277 4.856 4.480 0.165 0.000 0.266 112 M C 0.896 177.213 176.300 0.029 0.000 1.070 112 M CA 1.917 57.128 55.300 -0.148 0.000 1.137 112 M CB -0.103 32.325 32.600 -0.287 0.000 1.378 112 M HN 0.996 nan 8.290 nan 0.000 0.426 113 A N -0.475 122.354 122.820 0.015 0.000 2.536 113 A HA 0.804 5.223 4.320 0.165 0.000 0.293 113 A C -1.853 175.654 177.584 -0.128 0.000 1.119 113 A CA -0.558 51.506 52.037 0.044 0.000 0.654 113 A CB 0.443 19.433 19.000 -0.017 0.000 1.291 113 A HN 0.206 nan 8.150 nan 0.000 0.439 114 A N -0.457 122.322 122.820 -0.068 0.000 2.356 114 A HA 0.888 5.307 4.320 0.165 0.000 0.323 114 A C -1.064 176.460 177.584 -0.101 0.000 1.119 114 A CA -0.434 51.513 52.037 -0.150 0.000 0.790 114 A CB 1.086 20.050 19.000 -0.060 0.000 1.273 114 A HN 1.901 nan 8.150 nan 0.000 0.452 115 I N 2.067 122.564 120.570 -0.121 0.000 2.710 115 I HA 0.481 4.750 4.170 0.165 0.000 0.290 115 I C -2.117 173.943 176.117 -0.094 0.000 1.318 115 I CA -1.630 59.612 61.300 -0.096 0.000 1.045 115 I CB 2.701 40.635 38.000 -0.110 0.000 1.307 115 I HN 0.435 nan 8.210 nan 0.000 0.424 116 P HA -0.017 nan 4.420 nan 0.000 0.226 116 P C 0.163 177.424 177.300 -0.065 0.000 1.153 116 P CA 0.756 63.819 63.100 -0.061 0.000 0.777 116 P CB 0.210 31.884 31.700 -0.044 0.000 0.794 117 V N 1.167 121.037 119.914 -0.073 0.000 2.488 117 V HA 0.421 4.640 4.120 0.165 0.000 0.277 117 V C 1.311 177.352 176.094 -0.089 0.000 1.046 117 V CA -0.370 61.885 62.300 -0.074 0.000 0.986 117 V CB 0.731 32.509 31.823 -0.075 0.000 0.989 117 V HN 0.056 nan 8.190 nan 0.000 0.475 118 G N 3.096 111.849 108.800 -0.078 0.000 2.507 118 G HA2 0.573 4.632 3.960 0.165 0.000 0.271 118 G HA3 0.573 4.632 3.960 0.165 0.000 0.271 118 G C 0.069 174.914 174.900 -0.091 0.000 1.189 118 G CA 0.059 45.111 45.100 -0.080 0.000 0.859 118 G HN 1.094 nan 8.290 nan 0.000 0.542 119 A N 0.285 123.046 122.820 -0.098 0.000 2.287 119 A HA 0.783 5.202 4.320 0.165 0.000 0.273 119 A C 0.932 178.471 177.584 -0.075 0.000 1.091 119 A CA 0.236 52.206 52.037 -0.112 0.000 0.817 119 A CB 0.388 19.306 19.000 -0.137 0.000 1.069 119 A HN 1.701 nan 8.150 nan 0.000 0.492 120 A N -0.598 122.177 122.820 -0.075 0.000 2.327 120 A HA 0.527 4.946 4.320 0.165 0.000 0.255 120 A C 0.929 178.488 177.584 -0.042 0.000 1.099 120 A CA 0.202 52.206 52.037 -0.055 0.000 0.801 120 A CB -0.075 18.897 19.000 -0.048 0.000 1.062 120 A HN 1.803 nan 8.150 nan 0.000 0.496 121 G N -1.214 107.557 108.800 -0.048 0.000 4.250 121 G HA2 0.311 4.370 3.960 0.165 0.000 0.295 121 G HA3 0.311 4.370 3.960 0.165 0.000 0.295 121 G C 0.439 175.309 174.900 -0.050 0.000 1.081 121 G CA 0.399 45.467 45.100 -0.053 0.000 0.854 121 G HN 0.821 nan 8.290 nan 0.000 0.524 122 E N 0.563 120.744 120.200 -0.032 0.000 2.516 122 E HA 0.163 4.612 4.350 0.165 0.000 0.199 122 E C 1.880 178.473 176.600 -0.012 0.000 1.069 122 E CA 0.445 56.831 56.400 -0.024 0.000 0.876 122 E CB -0.290 29.401 29.700 -0.015 0.000 0.843 122 E HN 0.439 nan 8.360 nan 0.000 0.530 123 G N 1.214 110.011 108.800 -0.004 0.000 2.179 123 G HA2 -0.293 3.766 3.960 0.165 0.000 0.257 123 G HA3 -0.293 3.766 3.960 0.165 0.000 0.257 123 G C 0.238 175.146 174.900 0.014 0.000 1.010 123 G CA 0.460 45.566 45.100 0.009 0.000 0.736 123 G HN 0.311 nan 8.290 nan 0.000 0.513 124 I N 0.380 120.959 120.570 0.015 0.000 2.720 124 I HA 0.530 4.799 4.170 0.165 0.000 0.287 124 I C 1.193 177.328 176.117 0.030 0.000 1.090 124 I CA 1.116 62.430 61.300 0.023 0.000 1.384 124 I CB 1.175 39.192 38.000 0.028 0.000 1.420 124 I HN 0.730 nan 8.210 nan 0.000 0.575 125 G N 4.451 113.271 108.800 0.033 0.000 2.347 125 G HA2 0.128 4.187 3.960 0.165 0.000 0.341 125 G HA3 0.128 4.187 3.960 0.165 0.000 0.341 125 G C -1.770 173.151 174.900 0.033 0.000 1.287 125 G CA -0.878 44.244 45.100 0.038 0.000 0.984 125 G HN 0.516 nan 8.290 nan 0.000 0.526 126 E N -0.584 119.638 120.200 0.036 0.000 2.293 126 E HA 0.707 5.156 4.350 0.165 0.000 0.270 126 E C -0.010 176.613 176.600 0.038 0.000 0.879 126 E CA -0.344 56.078 56.400 0.036 0.000 0.756 126 E CB 2.012 31.735 29.700 0.038 0.000 1.208 126 E HN 0.917 nan 8.360 nan 0.000 0.428 127 S N 0.718 116.442 115.700 0.040 0.000 2.664 127 S HA 0.494 5.063 4.470 0.165 0.000 0.304 127 S C -0.431 174.203 174.600 0.057 0.000 1.099 127 S CA -0.882 57.345 58.200 0.045 0.000 1.003 127 S CB 0.788 64.015 63.200 0.045 0.000 1.092 127 S HN 0.517 nan 8.310 nan 0.000 0.525 128 D N -0.298 120.142 120.400 0.067 0.000 2.686 128 D HA -0.125 4.614 4.640 0.165 0.000 0.235 128 D C 0.141 176.500 176.300 0.098 0.000 1.160 128 D CA 1.175 55.227 54.000 0.086 0.000 0.645 128 D CB -1.964 38.885 40.800 0.081 0.000 1.039 128 D HN 0.817 nan 8.370 nan 0.000 0.423 129 V N -3.290 116.672 119.914 0.079 0.000 3.113 129 V HA 0.558 4.777 4.120 0.165 0.000 0.316 129 V C 0.598 176.697 176.094 0.008 0.000 1.125 129 V CA -1.331 61.014 62.300 0.075 0.000 1.026 129 V CB 2.412 34.265 31.823 0.052 0.000 1.080 129 V HN 0.106 nan 8.190 nan 0.000 0.444 130 R N 1.409 121.878 120.500 -0.052 0.000 2.370 130 R HA 0.551 4.990 4.340 0.165 0.000 0.309 130 R C -0.539 175.617 176.300 -0.240 0.000 1.059 130 R CA 0.079 55.933 56.100 -0.410 0.000 0.981 130 R CB 0.585 30.678 30.300 -0.345 0.000 0.972 130 R HN 1.059 nan 8.270 nan 0.000 0.437 131 V N 1.480 121.253 119.914 -0.235 0.000 2.864 131 V HA 0.655 4.874 4.120 0.165 0.000 0.314 131 V C -1.018 175.058 176.094 -0.030 0.000 1.073 131 V CA -1.128 61.146 62.300 -0.044 0.000 0.956 131 V CB 2.082 33.942 31.823 0.062 0.000 1.023 131 V HN 0.888 nan 8.190 nan 0.000 0.435 132 N N 1.960 120.687 118.700 0.045 0.000 2.336 132 N HA 0.817 5.656 4.740 0.165 0.000 0.290 132 N C -1.283 174.272 175.510 0.075 0.000 1.058 132 N CA -0.510 52.535 53.050 -0.008 0.000 0.865 132 N CB 2.052 40.517 38.487 -0.037 0.000 1.581 132 N HN 1.028 nan 8.380 nan 0.000 0.480 133 F N 0.708 120.673 119.950 0.024 0.000 2.725 133 F HA 0.628 5.254 4.527 0.166 0.000 0.309 133 F C 0.644 176.400 175.800 -0.074 0.000 1.132 133 F CA -0.608 57.233 58.000 -0.264 0.000 0.957 133 F CB 0.863 39.304 39.000 -0.932 0.000 1.286 133 F HN 0.551 nan 8.300 nan 0.000 0.440 134 G N 0.383 109.286 108.800 0.171 0.000 2.198 134 G HA2 0.252 4.311 3.960 0.165 0.000 0.260 134 G HA3 0.252 4.311 3.960 0.165 0.000 0.260 134 G C 1.252 176.211 174.900 0.099 0.000 1.025 134 G CA 0.964 46.206 45.100 0.236 0.000 0.769 134 G HN 2.880 nan 8.290 nan 0.000 0.507 135 G N -2.992 105.829 108.800 0.034 0.000 2.179 135 G HA2 0.058 4.117 3.960 0.165 0.000 0.257 135 G HA3 0.058 4.117 3.960 0.165 0.000 0.257 135 G C 0.207 175.052 174.900 -0.091 0.000 1.010 135 G CA 0.666 45.758 45.100 -0.013 0.000 0.736 135 G HN 1.727 nan 8.290 nan 0.000 0.513 136 V N -0.062 119.747 119.914 -0.174 0.000 2.760 136 V HA 0.651 4.870 4.120 0.165 0.000 0.309 136 V C 0.276 176.050 176.094 -0.534 0.000 1.077 136 V CA -0.450 61.608 62.300 -0.404 0.000 0.910 136 V CB 2.179 33.630 31.823 -0.620 0.000 1.008 136 V HN 0.272 nan 8.190 nan 0.000 0.424 137 T N 5.240 119.493 114.554 -0.503 0.000 2.799 137 T HA 0.691 5.140 4.350 0.165 0.000 0.286 137 T C -0.743 173.614 174.700 -0.572 0.000 0.973 137 T CA 0.087 61.948 62.100 -0.399 0.000 1.035 137 T CB 0.337 69.070 68.868 -0.225 0.000 0.932 137 T HN 0.302 nan 8.240 nan 0.000 0.469 138 F N 2.106 121.801 119.950 -0.424 0.000 2.538 138 F HA 0.757 5.385 4.527 0.169 0.000 0.325 138 F C -0.377 175.160 175.800 -0.438 0.000 1.066 138 F CA -1.382 56.431 58.000 -0.311 0.000 0.946 138 F CB 1.412 40.244 39.000 -0.281 0.000 1.199 138 F HN 0.457 nan 8.300 nan 0.000 0.473 139 F N -0.228 119.800 119.950 0.130 0.000 2.591 139 F HA 0.395 5.026 4.527 0.172 0.000 0.309 139 F C 0.043 175.876 175.800 0.055 0.000 1.098 139 F CA -1.029 57.014 58.000 0.072 0.000 0.937 139 F CB 2.067 41.086 39.000 0.031 0.000 1.250 139 F HN 0.251 nan 8.300 nan 0.000 0.447 140 S N 1.060 116.906 115.700 0.243 0.000 2.558 140 S HA 0.380 4.949 4.470 0.165 0.000 0.288 140 S C 0.937 175.591 174.600 0.090 0.000 1.318 140 S CA 1.127 59.404 58.200 0.129 0.000 1.056 140 S CB 0.577 63.841 63.200 0.107 0.000 0.853 140 S HN 1.168 nan 8.310 nan 0.000 0.505 141 G N 2.984 111.783 108.800 -0.002 0.000 2.279 141 G HA2 -0.187 3.872 3.960 0.165 0.000 0.223 141 G HA3 -0.187 3.872 3.960 0.165 0.000 0.223 141 G C -0.115 174.706 174.900 -0.131 0.000 1.015 141 G CA -0.083 44.984 45.100 -0.054 0.000 0.621 141 G HN 0.626 nan 8.290 nan 0.000 0.506 142 D N 0.890 121.270 120.400 -0.033 0.000 2.369 142 D HA 0.520 5.259 4.640 0.165 0.000 0.241 142 D C 0.184 176.351 176.300 -0.221 0.000 1.271 142 D CA 0.385 54.397 54.000 0.019 0.000 0.942 142 D CB 0.270 41.132 40.800 0.103 0.000 1.129 142 D HN 0.475 nan 8.370 nan 0.000 0.476 143 H N -0.821 118.257 119.070 0.013 0.000 2.538 143 H HA 0.558 5.214 4.556 0.167 0.000 0.353 143 H C -0.639 174.585 175.328 -0.173 0.000 1.109 143 H CA -0.676 55.322 56.048 -0.083 0.000 1.192 143 H CB 1.652 31.425 29.762 0.019 0.000 1.555 143 H HN 0.118 nan 8.280 nan 0.000 0.518 144 L N 3.063 124.072 121.223 -0.357 0.000 2.354 144 L HA 0.618 5.057 4.340 0.165 0.000 0.269 144 L C -1.610 174.760 176.870 -0.832 0.000 1.005 144 L CA -0.746 53.896 54.840 -0.329 0.000 0.819 144 L CB 1.249 43.256 42.059 -0.085 0.000 1.311 144 L HN 0.606 nan 8.230 nan 0.000 0.423 145 Y N 2.794 123.016 120.300 -0.130 0.000 2.492 145 Y HA 0.825 5.475 4.550 0.167 0.000 0.346 145 Y C -0.165 175.535 175.900 -0.334 0.000 0.997 145 Y CA -0.591 57.350 58.100 -0.264 0.000 1.025 145 Y CB 2.253 40.662 38.460 -0.084 0.000 1.263 145 Y HN 0.692 nan 8.280 nan 0.000 0.454 146 A N 2.085 124.624 122.820 -0.470 0.000 2.572 146 A HA 0.849 5.268 4.320 0.165 0.000 0.295 146 A C -1.619 175.743 177.584 -0.370 0.000 1.072 146 A CA -0.555 51.203 52.037 -0.465 0.000 0.691 146 A CB 1.825 20.391 19.000 -0.724 0.000 1.291 146 A HN 0.750 nan 8.150 nan 0.000 0.404 147 D N -0.484 119.827 120.400 -0.149 0.000 2.825 147 D HA 0.250 4.990 4.640 0.165 0.000 0.327 147 D C -0.071 176.232 176.300 0.005 0.000 1.277 147 D CA -0.608 53.369 54.000 -0.039 0.000 0.950 147 D CB 0.029 40.843 40.800 0.023 0.000 1.438 147 D HN 0.129 nan 8.370 nan 0.000 0.526 148 N N -1.013 117.706 118.700 0.031 0.000 2.519 148 N HA -0.057 4.782 4.740 0.165 0.000 0.186 148 N C 0.989 176.519 175.510 0.033 0.000 1.062 148 N CA 1.038 54.108 53.050 0.033 0.000 0.910 148 N CB -0.161 38.344 38.487 0.030 0.000 0.958 148 N HN 0.462 nan 8.380 nan 0.000 0.445 149 T N -0.909 113.665 114.554 0.032 0.000 2.976 149 T HA 0.253 4.702 4.350 0.165 0.000 0.257 149 T C 1.034 175.761 174.700 0.046 0.000 1.051 149 T CA 0.904 63.026 62.100 0.036 0.000 1.141 149 T CB 0.394 69.281 68.868 0.033 0.000 0.881 149 T HN 0.409 nan 8.240 nan 0.000 0.461 150 G N -0.010 108.813 108.800 0.039 0.000 2.325 150 G HA2 0.513 4.572 3.960 0.165 0.000 0.295 150 G HA3 0.513 4.572 3.960 0.165 0.000 0.295 150 G C -2.203 172.704 174.900 0.012 0.000 1.274 150 G CA -0.953 44.177 45.100 0.051 0.000 0.857 150 G HN 0.209 nan 8.290 nan 0.000 0.499 151 I N 1.053 121.636 120.570 0.020 0.000 2.533 151 I HA 0.579 4.848 4.170 0.165 0.000 0.290 151 I C -0.265 175.863 176.117 0.019 0.000 1.056 151 I CA -0.920 60.367 61.300 -0.021 0.000 1.057 151 I CB 2.072 40.030 38.000 -0.070 0.000 1.240 151 I HN 0.701 nan 8.210 nan 0.000 0.423 152 I N 4.219 124.810 120.570 0.036 0.000 2.785 152 I HA 0.639 4.908 4.170 0.165 0.000 0.302 152 I C -1.813 174.349 176.117 0.076 0.000 1.069 152 I CA -0.894 60.438 61.300 0.054 0.000 1.045 152 I CB 2.740 40.784 38.000 0.075 0.000 1.236 152 I HN 0.409 nan 8.210 nan 0.000 0.429 153 L N 4.302 125.532 121.223 0.011 0.000 2.381 153 L HA 0.769 5.208 4.340 0.165 0.000 0.268 153 L C -0.715 176.159 176.870 0.007 0.000 0.997 153 L CA 0.039 54.874 54.840 -0.009 0.000 0.818 153 L CB 2.039 43.967 42.059 -0.217 0.000 1.310 153 L HN 1.098 nan 8.230 nan 0.000 0.416 154 S N 2.032 117.777 115.700 0.074 0.000 2.550 154 S HA 0.439 5.008 4.470 0.165 0.000 0.270 154 S C 0.218 174.887 174.600 0.115 0.000 1.145 154 S CA -0.757 57.478 58.200 0.057 0.000 0.852 154 S CB 1.886 65.098 63.200 0.019 0.000 1.119 154 S HN 0.683 nan 8.310 nan 0.000 0.465 155 E N 0.971 121.215 120.200 0.073 0.000 2.015 155 E HA -0.074 4.375 4.350 0.165 0.000 0.191 155 E C -0.306 176.391 176.600 0.162 0.000 0.991 155 E CA 1.141 57.609 56.400 0.114 0.000 0.802 155 E CB -0.131 29.595 29.700 0.044 0.000 0.759 155 E HN 0.674 nan 8.360 nan 0.000 0.447 156 D N 1.099 121.494 120.400 -0.009 0.000 2.329 156 D HA 0.169 4.908 4.640 0.165 0.000 0.246 156 D C -2.261 173.789 176.300 -0.417 0.000 1.111 156 D CA -1.570 52.322 54.000 -0.180 0.000 0.941 156 D CB 0.454 41.174 40.800 -0.134 0.000 1.169 156 D HN -0.114 nan 8.370 nan 0.000 0.441 157 P HA 0.206 nan 4.420 nan 0.000 0.272 157 P C -0.558 176.592 177.300 -0.250 0.000 1.230 157 P CA -0.155 62.620 63.100 -0.542 0.000 0.788 157 P CB 0.676 32.138 31.700 -0.396 0.000 0.949 158 L N 0.438 121.568 121.223 -0.155 0.000 2.362 158 L HA 0.797 5.236 4.340 0.165 0.000 0.271 158 L C 0.455 177.220 176.870 -0.174 0.000 1.002 158 L CA -0.149 54.442 54.840 -0.414 0.000 0.818 158 L CB 1.683 43.205 42.059 -0.894 0.000 1.298 158 L HN 0.552 nan 8.230 nan 0.000 0.420 159 D N 0.000 120.371 120.400 -0.048 0.000 6.856 159 D HA 0.000 4.739 4.640 0.165 0.000 0.175 159 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 159 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683