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 2xev_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTAYNVAFDA LKNGKYDDAS QLFLSFLELY PNGVYTPNAL YWLGESYYAT DATA SEQUENCE RNFQLAEAQF RDLVSRYPTH DKAAGGLLKL GLSQYGEGKN TEAQQTLQQV DATA SEQUENCE ATQYPGSDAA RVAQERLQSI R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 3 T N -0.089 114.482 114.554 0.028 0.000 2.693 3 T HA 0.621 4.971 4.350 0.000 0.000 0.278 3 T C 1.091 175.856 174.700 0.109 0.000 0.994 3 T CA -0.210 61.938 62.100 0.080 0.000 1.033 3 T CB 1.261 70.195 68.868 0.110 0.000 1.342 3 T HN 0.466 nan 8.240 nan 0.000 0.538 4 A N -0.386 122.558 122.820 0.206 0.000 1.940 4 A HA -0.020 4.300 4.320 0.000 0.000 0.219 4 A C 2.025 179.718 177.584 0.182 0.000 1.176 4 A CA 1.870 54.046 52.037 0.233 0.000 0.631 4 A CB -1.584 17.645 19.000 0.382 0.000 0.814 4 A HN 0.872 nan 8.150 nan 0.000 0.446 5 Y N 1.402 121.762 120.300 0.099 0.000 2.165 5 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 5 Y C 2.048 177.820 175.900 -0.212 0.000 1.155 5 Y CA 2.389 60.324 58.100 -0.275 0.000 1.164 5 Y CB -0.522 37.680 38.460 -0.429 0.000 0.978 5 Y HN 0.485 nan 8.280 nan 0.000 0.513 6 N N -0.867 117.799 118.700 -0.056 0.000 2.244 6 N HA -0.157 4.583 4.740 0.000 0.000 0.183 6 N C 1.711 177.142 175.510 -0.133 0.000 1.016 6 N CA 1.391 54.386 53.050 -0.093 0.000 0.866 6 N CB -0.225 38.238 38.487 -0.040 0.000 0.980 6 N HN 0.177 nan 8.380 nan 0.000 0.430 7 V N 1.015 120.845 119.914 -0.141 0.000 2.358 7 V HA -0.183 3.937 4.120 0.000 0.000 0.246 7 V C 2.313 178.238 176.094 -0.282 0.000 1.047 7 V CA 1.868 64.076 62.300 -0.154 0.000 1.035 7 V CB -0.877 30.886 31.823 -0.100 0.000 0.658 7 V HN 0.364 nan 8.190 nan 0.000 0.452 8 A N -0.595 121.932 122.820 -0.489 0.000 1.873 8 A HA -0.219 4.101 4.320 0.000 0.000 0.215 8 A C 2.124 179.226 177.584 -0.803 0.000 1.186 8 A CA 1.897 53.387 52.037 -0.912 0.000 0.616 8 A CB -0.733 17.198 19.000 -1.782 0.000 0.823 8 A HN 0.502 nan 8.150 nan 0.000 0.442 9 F N 1.003 120.494 119.950 -0.765 0.000 2.171 9 F HA -0.184 4.343 4.527 0.000 0.000 0.300 9 F C 1.745 177.358 175.800 -0.312 0.000 1.090 9 F CA 2.014 59.761 58.000 -0.422 0.000 1.293 9 F CB -0.057 38.649 39.000 -0.491 0.000 1.013 9 F HN 0.227 nan 8.300 nan 0.000 0.486 10 D N 0.277 120.623 120.400 -0.091 0.000 2.144 10 D HA -0.136 4.504 4.640 0.000 0.000 0.200 10 D C 2.379 178.562 176.300 -0.194 0.000 0.978 10 D CA 1.329 55.267 54.000 -0.105 0.000 0.833 10 D CB -0.625 40.137 40.800 -0.064 0.000 0.961 10 D HN 0.354 nan 8.370 nan 0.000 0.470 11 A N 0.631 123.318 122.820 -0.222 0.000 1.908 11 A HA -0.164 4.157 4.320 0.000 0.000 0.218 11 A C 2.131 179.558 177.584 -0.262 0.000 1.181 11 A CA 1.105 53.011 52.037 -0.219 0.000 0.627 11 A CB -0.742 18.134 19.000 -0.206 0.000 0.818 11 A HN 0.259 nan 8.150 nan 0.000 0.445 12 L N -0.179 120.873 121.223 -0.284 0.000 2.017 12 L HA -0.124 4.216 4.340 0.000 0.000 0.208 12 L C 2.211 178.848 176.870 -0.389 0.000 1.073 12 L CA 2.259 56.920 54.840 -0.298 0.000 0.745 12 L CB -0.592 41.289 42.059 -0.297 0.000 0.894 12 L HN 0.348 nan 8.230 nan 0.000 0.432 13 K N -0.482 119.637 120.400 -0.467 0.000 2.113 13 K HA -0.159 4.161 4.320 0.000 0.000 0.208 13 K C 1.352 177.808 176.600 -0.241 0.000 1.047 13 K CA 1.520 57.595 56.287 -0.354 0.000 0.928 13 K CB -0.228 32.120 32.500 -0.253 0.000 0.716 13 K HN 0.397 nan 8.250 nan 0.000 0.446 14 N N -0.405 118.148 118.700 -0.244 0.000 2.383 14 N HA 0.011 4.751 4.740 0.000 0.000 0.192 14 N C 0.617 175.955 175.510 -0.287 0.000 1.141 14 N CA 0.884 53.807 53.050 -0.210 0.000 0.851 14 N CB 1.079 39.464 38.487 -0.170 0.000 0.976 14 N HN 0.366 nan 8.380 nan 0.000 0.465 15 G N 1.124 109.660 108.800 -0.440 0.000 2.153 15 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 15 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 15 G C -0.029 174.340 174.900 -0.884 0.000 0.994 15 G CA 0.006 44.634 45.100 -0.787 0.000 0.698 15 G HN 0.135 nan 8.290 nan 0.000 0.521 16 K N 0.706 120.771 120.400 -0.558 0.000 2.222 16 K HA 0.400 4.720 4.320 0.000 0.000 0.243 16 K C 0.872 177.315 176.600 -0.262 0.000 1.160 16 K CA -0.695 55.388 56.287 -0.340 0.000 1.090 16 K CB -0.150 32.227 32.500 -0.205 0.000 1.694 16 K HN 0.402 nan 8.250 nan 0.000 0.361 17 Y N -0.022 120.248 120.300 -0.050 0.000 2.242 17 Y HA -0.204 4.347 4.550 0.000 0.000 0.291 17 Y C 2.067 177.944 175.900 -0.038 0.000 1.137 17 Y CA 1.007 59.080 58.100 -0.046 0.000 1.181 17 Y CB -0.130 38.311 38.460 -0.032 0.000 0.989 17 Y HN 0.415 nan 8.280 nan 0.000 0.527 18 D N 0.058 120.526 120.400 0.114 0.000 2.097 18 D HA -0.166 4.474 4.640 0.000 0.000 0.195 18 D C 1.615 177.933 176.300 0.030 0.000 0.989 18 D CA 1.564 55.608 54.000 0.072 0.000 0.827 18 D CB -0.172 40.659 40.800 0.052 0.000 0.966 18 D HN 0.201 nan 8.370 nan 0.000 0.456 19 D N -0.203 120.190 120.400 -0.011 0.000 2.117 19 D HA -0.111 4.529 4.640 0.000 0.000 0.197 19 D C 1.934 178.200 176.300 -0.056 0.000 0.987 19 D CA 1.385 55.360 54.000 -0.042 0.000 0.829 19 D CB -0.414 40.341 40.800 -0.076 0.000 0.961 19 D HN 0.263 nan 8.370 nan 0.000 0.460 20 A N 0.638 123.429 122.820 -0.049 0.000 1.933 20 A HA -0.150 4.170 4.320 0.000 0.000 0.218 20 A C 2.455 180.074 177.584 0.059 0.000 1.175 20 A CA 1.827 53.846 52.037 -0.031 0.000 0.628 20 A CB -0.498 18.532 19.000 0.051 0.000 0.814 20 A HN 0.163 nan 8.150 nan 0.000 0.444 21 S N -0.260 115.450 115.700 0.017 0.000 2.356 21 S HA -0.180 4.290 4.470 0.000 0.000 0.223 21 S C 2.133 176.750 174.600 0.029 0.000 1.032 21 S CA 1.342 59.496 58.200 -0.077 0.000 1.005 21 S CB -0.323 62.783 63.200 -0.156 0.000 0.867 21 S HN 0.584 nan 8.310 nan 0.000 0.449 22 Q N 0.804 120.627 119.800 0.037 0.000 2.084 22 Q HA -0.002 4.339 4.340 0.000 0.000 0.202 22 Q C 2.296 178.317 176.000 0.034 0.000 0.978 22 Q CA 1.106 56.937 55.803 0.047 0.000 0.844 22 Q CB -0.544 28.210 28.738 0.026 0.000 0.898 22 Q HN 0.513 nan 8.270 nan 0.000 0.426 23 L N -0.956 120.247 121.223 -0.035 0.000 2.072 23 L HA -0.122 4.218 4.340 0.000 0.000 0.205 23 L C 2.217 179.046 176.870 -0.069 0.000 1.079 23 L CA 0.794 55.572 54.840 -0.103 0.000 0.752 23 L CB -0.403 41.501 42.059 -0.259 0.000 0.906 23 L HN 0.085 nan 8.230 nan 0.000 0.436 24 F N -0.517 119.453 119.950 0.033 0.000 2.206 24 F HA -0.152 4.375 4.527 0.000 0.000 0.298 24 F C 2.304 178.205 175.800 0.168 0.000 1.090 24 F CA 0.993 59.045 58.000 0.087 0.000 1.323 24 F CB -0.445 38.552 39.000 -0.004 0.000 1.028 24 F HN -0.085 nan 8.300 nan 0.000 0.492 25 L N -1.036 120.350 121.223 0.272 0.000 2.012 25 L HA -0.287 4.053 4.340 0.000 0.000 0.210 25 L C 2.719 179.713 176.870 0.207 0.000 1.073 25 L CA 1.837 56.811 54.840 0.223 0.000 0.748 25 L CB -0.709 41.456 42.059 0.176 0.000 0.891 25 L HN 0.189 nan 8.230 nan 0.000 0.431 26 S N -0.559 115.243 115.700 0.170 0.000 2.370 26 S HA -0.266 4.204 4.470 0.000 0.000 0.226 26 S C 1.947 176.658 174.600 0.186 0.000 1.033 26 S CA 1.464 59.745 58.200 0.135 0.000 1.011 26 S CB -0.427 62.825 63.200 0.087 0.000 0.852 26 S HN 0.425 nan 8.310 nan 0.000 0.457 27 F N 1.776 121.810 119.950 0.141 0.000 2.126 27 F HA -0.044 4.483 4.527 0.000 0.000 0.299 27 F C 1.783 177.756 175.800 0.290 0.000 1.096 27 F CA 1.594 59.743 58.000 0.249 0.000 1.255 27 F CB -0.254 38.938 39.000 0.319 0.000 0.997 27 F HN 0.197 nan 8.300 nan 0.000 0.479 28 L N -0.077 121.403 121.223 0.428 0.000 2.291 28 L HA -0.128 4.212 4.340 0.000 0.000 0.214 28 L C 2.344 179.290 176.870 0.126 0.000 1.120 28 L CA 0.630 55.653 54.840 0.305 0.000 0.799 28 L CB -0.621 41.633 42.059 0.325 0.000 0.925 28 L HN 0.100 nan 8.230 nan 0.000 0.446 29 E N 0.038 120.287 120.200 0.081 0.000 2.072 29 E HA -0.211 4.139 4.350 0.000 0.000 0.191 29 E C 2.112 178.665 176.600 -0.079 0.000 0.985 29 E CA 1.094 57.503 56.400 0.015 0.000 0.801 29 E CB -0.166 29.543 29.700 0.015 0.000 0.750 29 E HN 0.291 nan 8.360 nan 0.000 0.452 30 L N -0.485 120.626 121.223 -0.187 0.000 2.131 30 L HA -0.064 4.276 4.340 0.000 0.000 0.206 30 L C 0.300 176.813 176.870 -0.594 0.000 1.087 30 L CA 1.339 55.920 54.840 -0.432 0.000 0.767 30 L CB -0.022 41.667 42.059 -0.616 0.000 0.917 30 L HN -0.028 nan 8.230 nan 0.000 0.441 31 Y N 0.484 120.627 120.300 -0.263 0.000 2.837 31 Y HA 0.380 4.930 4.550 0.000 0.000 0.356 31 Y C -1.640 174.240 175.900 -0.033 0.000 1.035 31 Y CA -2.550 55.424 58.100 -0.211 0.000 1.165 31 Y CB 0.155 38.337 38.460 -0.463 0.000 1.147 31 Y HN 0.098 nan 8.280 nan 0.000 0.628 32 P HA -0.077 nan 4.420 nan 0.000 0.223 32 P C 0.330 177.748 177.300 0.197 0.000 1.151 32 P CA 1.218 64.404 63.100 0.144 0.000 0.787 32 P CB 0.651 32.404 31.700 0.087 0.000 0.788 33 N N -0.518 118.304 118.700 0.202 0.000 2.620 33 N HA 0.260 5.001 4.740 0.000 0.000 0.277 33 N C -0.245 175.385 175.510 0.200 0.000 1.726 33 N CA -0.209 52.976 53.050 0.225 0.000 0.840 33 N CB 0.150 38.739 38.487 0.170 0.000 1.379 33 N HN -0.115 nan 8.380 nan 0.000 0.506 34 G N -1.006 107.915 108.800 0.202 0.000 2.552 34 G HA2 0.345 4.305 3.960 0.000 0.000 0.318 34 G HA3 0.345 4.305 3.960 0.000 0.000 0.318 34 G C 0.994 175.909 174.900 0.025 0.000 1.240 34 G CA -0.504 44.670 45.100 0.124 0.000 1.002 34 G HN 0.035 nan 8.290 nan 0.000 0.493 35 V N -0.645 119.244 119.914 -0.043 0.000 2.332 35 V HA -0.174 3.946 4.120 0.000 0.000 0.248 35 V C 1.787 177.660 176.094 -0.367 0.000 1.055 35 V CA 1.546 63.736 62.300 -0.183 0.000 1.038 35 V CB -0.742 30.960 31.823 -0.201 0.000 0.651 35 V HN 0.614 nan 8.190 nan 0.000 0.450 36 Y N -0.215 120.022 120.300 -0.104 0.000 2.468 36 Y HA 0.092 4.643 4.550 0.000 0.000 0.268 36 Y C 2.295 178.226 175.900 0.051 0.000 1.177 36 Y CA 0.243 58.253 58.100 -0.149 0.000 1.265 36 Y CB -0.374 37.826 38.460 -0.433 0.000 1.103 36 Y HN 0.136 nan 8.280 nan 0.000 0.522 37 T N 1.091 115.751 114.554 0.177 0.000 2.665 37 T HA -0.160 4.190 4.350 0.000 0.000 0.268 37 T C -0.528 174.084 174.700 -0.147 0.000 1.035 37 T CA 1.699 63.901 62.100 0.171 0.000 1.151 37 T CB -1.092 67.863 68.868 0.146 0.000 0.862 37 T HN 0.214 nan 8.240 nan 0.000 0.438 38 P HA -0.047 nan 4.420 nan 0.000 0.215 38 P C 1.340 178.383 177.300 -0.427 0.000 1.153 38 P CA 1.026 63.637 63.100 -0.815 0.000 0.853 38 P CB -0.184 30.580 31.700 -1.559 0.000 0.788 39 N N -0.209 118.318 118.700 -0.289 0.000 2.069 39 N HA -0.168 4.572 4.740 0.000 0.000 0.191 39 N C 1.755 177.307 175.510 0.072 0.000 1.031 39 N CA 1.522 54.564 53.050 -0.014 0.000 0.852 39 N CB -0.547 38.144 38.487 0.339 0.000 1.018 39 N HN 0.081 nan 8.380 nan 0.000 0.423 40 A N 1.764 124.703 122.820 0.197 0.000 1.902 40 A HA -0.067 4.253 4.320 0.000 0.000 0.217 40 A C 2.352 179.891 177.584 -0.076 0.000 1.181 40 A CA 0.897 52.995 52.037 0.102 0.000 0.623 40 A CB -0.709 18.523 19.000 0.386 0.000 0.818 40 A HN 0.148 nan 8.150 nan 0.000 0.443 41 L N -2.208 119.008 121.223 -0.012 0.000 2.012 41 L HA -0.221 4.120 4.340 0.000 0.000 0.210 41 L C 2.587 179.338 176.870 -0.198 0.000 1.073 41 L CA 1.944 56.750 54.840 -0.057 0.000 0.748 41 L CB -0.666 41.405 42.059 0.019 0.000 0.891 41 L HN 0.582 nan 8.230 nan 0.000 0.431 42 Y N -0.451 119.663 120.300 -0.310 0.000 2.145 42 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 42 Y C 2.172 177.824 175.900 -0.412 0.000 1.145 42 Y CA 1.544 59.434 58.100 -0.350 0.000 1.148 42 Y CB -0.481 37.655 38.460 -0.541 0.000 0.981 42 Y HN 0.075 nan 8.280 nan 0.000 0.507 43 W N -0.801 120.302 121.300 -0.329 0.000 2.467 43 W HA -0.109 4.551 4.660 0.000 0.000 0.275 43 W C 2.131 178.213 176.519 -0.727 0.000 1.239 43 W CA 0.352 57.330 57.345 -0.612 0.000 1.266 43 W CB -0.362 28.523 29.460 -0.958 0.000 1.112 43 W HN 0.154 nan 8.180 nan 0.000 0.576 44 L N 0.996 121.900 121.223 -0.532 0.000 2.056 44 L HA 0.078 4.418 4.340 0.000 0.000 0.207 44 L C 2.374 178.938 176.870 -0.510 0.000 1.078 44 L CA 2.514 57.092 54.840 -0.436 0.000 0.749 44 L CB -1.385 40.529 42.059 -0.243 0.000 0.901 44 L HN 0.006 nan 8.230 nan 0.000 0.433 45 G N -0.882 107.550 108.800 -0.613 0.000 2.476 45 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 45 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 45 G C 1.454 176.113 174.900 -0.402 0.000 1.164 45 G CA 0.804 45.293 45.100 -1.019 0.000 0.768 45 G HN 0.451 nan 8.290 nan 0.000 0.560 46 E N 0.887 120.952 120.200 -0.226 0.000 2.110 46 E HA -0.131 4.219 4.350 0.000 0.000 0.193 46 E C 3.022 179.632 176.600 0.017 0.000 0.988 46 E CA 1.345 57.774 56.400 0.048 0.000 0.804 46 E CB -0.362 29.379 29.700 0.068 0.000 0.745 46 E HN 0.592 nan 8.360 nan 0.000 0.458 47 S N 0.005 115.654 115.700 -0.086 0.000 2.402 47 S HA -0.148 4.322 4.470 0.000 0.000 0.229 47 S C 1.978 176.495 174.600 -0.138 0.000 1.021 47 S CA 0.694 58.838 58.200 -0.094 0.000 0.974 47 S CB -0.417 62.733 63.200 -0.084 0.000 0.800 47 S HN 0.154 nan 8.310 nan 0.000 0.484 48 Y N 0.302 120.564 120.300 -0.063 0.000 2.243 48 Y HA 0.122 4.672 4.550 0.000 0.000 0.293 48 Y C 2.407 178.223 175.900 -0.139 0.000 1.124 48 Y CA 0.120 58.160 58.100 -0.100 0.000 1.159 48 Y CB -1.377 37.029 38.460 -0.091 0.000 1.008 48 Y HN 0.363 nan 8.280 nan 0.000 0.527 49 Y N 0.475 120.796 120.300 0.035 0.000 2.165 49 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 49 Y C 2.481 178.294 175.900 -0.146 0.000 1.155 49 Y CA 1.456 59.565 58.100 0.014 0.000 1.164 49 Y CB -0.511 38.078 38.460 0.215 0.000 0.978 49 Y HN 0.059 nan 8.280 nan 0.000 0.513 50 A N -0.923 121.811 122.820 -0.144 0.000 2.024 50 A HA -0.209 4.111 4.320 0.000 0.000 0.220 50 A C 1.976 179.298 177.584 -0.438 0.000 1.164 50 A CA 2.186 53.960 52.037 -0.437 0.000 0.643 50 A CB -1.224 17.107 19.000 -1.115 0.000 0.806 50 A HN 0.558 nan 8.150 nan 0.000 0.451 51 T N -4.545 109.797 114.554 -0.354 0.000 3.176 51 T HA 0.362 4.712 4.350 0.000 0.000 0.263 51 T C 0.497 174.986 174.700 -0.352 0.000 1.021 51 T CA 0.101 62.051 62.100 -0.250 0.000 0.905 51 T CB -0.227 68.578 68.868 -0.105 0.000 1.057 51 T HN 0.533 nan 8.240 nan 0.000 0.558 52 R N 0.189 120.316 120.500 -0.622 0.000 3.758 52 R HA -0.147 4.193 4.340 0.000 0.000 0.299 52 R C -1.020 174.622 176.300 -1.097 0.000 1.182 52 R CA 0.706 56.106 56.100 -1.168 0.000 0.809 52 R CB -2.729 27.210 30.300 -0.602 0.000 1.249 52 R HN 0.502 nan 8.270 nan 0.000 0.497 53 N N 0.609 118.903 118.700 -0.676 0.000 2.968 53 N HA 0.135 4.875 4.740 0.000 0.000 0.271 53 N C 0.350 175.662 175.510 -0.330 0.000 1.174 53 N CA -0.261 52.546 53.050 -0.405 0.000 1.096 53 N CB 0.123 38.467 38.487 -0.237 0.000 1.403 53 N HN 0.108 nan 8.380 nan 0.000 0.522 54 F N 0.343 120.271 119.950 -0.037 0.000 2.259 54 F HA -0.090 4.437 4.527 0.000 0.000 0.298 54 F C 2.099 177.916 175.800 0.027 0.000 1.088 54 F CA 0.762 58.781 58.000 0.032 0.000 1.358 54 F CB -0.137 38.874 39.000 0.019 0.000 1.040 54 F HN 0.333 nan 8.300 nan 0.000 0.505 55 Q N 0.245 120.114 119.800 0.114 0.000 2.079 55 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 55 Q C 2.284 178.257 176.000 -0.045 0.000 0.974 55 Q CA 1.237 57.064 55.803 0.040 0.000 0.840 55 Q CB -0.450 28.286 28.738 -0.003 0.000 0.898 55 Q HN 0.408 nan 8.270 nan 0.000 0.430 56 L N -0.155 120.947 121.223 -0.201 0.000 2.056 56 L HA -0.123 4.218 4.340 0.000 0.000 0.207 56 L C 2.393 179.141 176.870 -0.204 0.000 1.078 56 L CA 0.940 55.515 54.840 -0.441 0.000 0.749 56 L CB -0.674 40.680 42.059 -1.174 0.000 0.901 56 L HN 0.252 nan 8.230 nan 0.000 0.433 57 A N 0.131 122.946 122.820 -0.009 0.000 1.877 57 A HA -0.274 4.046 4.320 0.000 0.000 0.216 57 A C 2.257 179.921 177.584 0.134 0.000 1.186 57 A CA 1.883 54.002 52.037 0.136 0.000 0.620 57 A CB -0.606 18.641 19.000 0.411 0.000 0.822 57 A HN 0.505 nan 8.150 nan 0.000 0.443 58 E N 0.123 120.464 120.200 0.234 0.000 2.070 58 E HA -0.220 4.130 4.350 0.000 0.000 0.197 58 E C 2.070 178.758 176.600 0.147 0.000 1.004 58 E CA 1.490 58.033 56.400 0.238 0.000 0.805 58 E CB -0.340 29.470 29.700 0.183 0.000 0.744 58 E HN 0.518 nan 8.360 nan 0.000 0.451 59 A N 0.675 123.538 122.820 0.072 0.000 1.933 59 A HA -0.224 4.096 4.320 0.000 0.000 0.218 59 A C 2.149 179.761 177.584 0.047 0.000 1.175 59 A CA 1.661 53.730 52.037 0.055 0.000 0.628 59 A CB -0.399 18.618 19.000 0.028 0.000 0.814 59 A HN 0.320 nan 8.150 nan 0.000 0.444 60 Q N -0.981 118.807 119.800 -0.019 0.000 2.049 60 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 60 Q C 1.840 177.799 176.000 -0.069 0.000 0.971 60 Q CA 1.214 56.961 55.803 -0.093 0.000 0.833 60 Q CB -0.749 27.845 28.738 -0.241 0.000 0.896 60 Q HN 0.673 nan 8.270 nan 0.000 0.434 61 F N 1.193 121.183 119.950 0.066 0.000 2.186 61 F HA -0.052 4.475 4.527 0.000 0.000 0.299 61 F C 2.566 178.408 175.800 0.069 0.000 1.090 61 F CA 0.943 58.972 58.000 0.049 0.000 1.307 61 F CB -0.495 38.521 39.000 0.026 0.000 1.019 61 F HN 0.071 nan 8.300 nan 0.000 0.489 62 R N 0.538 121.184 120.500 0.243 0.000 2.073 62 R HA -0.159 4.181 4.340 0.000 0.000 0.234 62 R C 1.686 178.069 176.300 0.139 0.000 1.134 62 R CA 2.030 58.230 56.100 0.166 0.000 0.952 62 R CB -0.347 30.030 30.300 0.128 0.000 0.850 62 R HN 0.115 nan 8.270 nan 0.000 0.433 63 D N 0.520 120.995 120.400 0.126 0.000 2.183 63 D HA -0.134 4.506 4.640 0.000 0.000 0.203 63 D C 1.807 178.204 176.300 0.163 0.000 0.969 63 D CA 0.597 54.667 54.000 0.116 0.000 0.842 63 D CB -0.156 40.707 40.800 0.104 0.000 0.957 63 D HN 0.180 nan 8.370 nan 0.000 0.484 64 L N 0.637 121.979 121.223 0.197 0.000 1.989 64 L HA -0.155 4.185 4.340 0.000 0.000 0.211 64 L C 2.113 179.132 176.870 0.249 0.000 1.071 64 L CA 1.541 56.536 54.840 0.260 0.000 0.749 64 L CB -0.563 41.623 42.059 0.213 0.000 0.890 64 L HN -0.122 nan 8.230 nan 0.000 0.431 65 V N -0.993 119.039 119.914 0.196 0.000 2.427 65 V HA -0.214 3.906 4.120 0.000 0.000 0.248 65 V C 2.760 178.938 176.094 0.139 0.000 1.051 65 V CA 1.665 64.071 62.300 0.177 0.000 1.048 65 V CB -0.600 31.323 31.823 0.166 0.000 0.666 65 V HN 0.661 nan 8.190 nan 0.000 0.456 66 S N -0.174 115.587 115.700 0.101 0.000 2.368 66 S HA -0.172 4.298 4.470 0.000 0.000 0.224 66 S C 2.135 176.723 174.600 -0.021 0.000 1.029 66 S CA 1.604 59.832 58.200 0.046 0.000 0.988 66 S CB -0.104 63.120 63.200 0.041 0.000 0.838 66 S HN 0.609 nan 8.310 nan 0.000 0.462 67 R N -1.441 119.010 120.500 -0.082 0.000 2.206 67 R HA 0.175 4.515 4.340 0.000 0.000 0.198 67 R C -0.013 175.941 176.300 -0.576 0.000 0.986 67 R CA 0.540 56.420 56.100 -0.367 0.000 1.029 67 R CB 0.172 30.160 30.300 -0.520 0.000 0.966 67 R HN 0.430 nan 8.270 nan 0.000 0.487 68 Y N 0.428 120.761 120.300 0.055 0.000 2.516 68 Y HA 0.275 4.825 4.550 0.000 0.000 0.341 68 Y C -1.821 174.147 175.900 0.113 0.000 0.912 68 Y CA -2.345 55.795 58.100 0.068 0.000 1.167 68 Y CB 0.916 39.386 38.460 0.015 0.000 1.195 68 Y HN -0.019 nan 8.280 nan 0.000 0.610 69 P HA -0.139 nan 4.420 nan 0.000 0.222 69 P C 1.229 178.697 177.300 0.280 0.000 1.147 69 P CA 1.598 64.838 63.100 0.234 0.000 0.790 69 P CB 0.156 31.940 31.700 0.141 0.000 0.780 70 T N -5.598 109.083 114.554 0.212 0.000 3.105 70 T HA 0.061 4.411 4.350 0.000 0.000 0.253 70 T C 0.592 175.377 174.700 0.142 0.000 1.047 70 T CA -0.365 61.839 62.100 0.173 0.000 0.944 70 T CB -1.090 67.838 68.868 0.100 0.000 1.016 70 T HN 0.107 nan 8.240 nan 0.000 0.544 71 H N 1.285 120.407 119.070 0.088 0.000 2.690 71 H HA 0.243 4.800 4.556 0.000 0.000 0.365 71 H C 1.391 176.680 175.328 -0.064 0.000 1.142 71 H CA 0.422 56.473 56.048 0.005 0.000 1.417 71 H CB 0.967 30.724 29.762 -0.009 0.000 1.446 71 H HN 0.150 nan 8.280 nan 0.000 0.599 72 D N 1.562 121.630 120.400 -0.554 0.000 2.172 72 D HA -0.191 4.449 4.640 0.000 0.000 0.196 72 D C 1.036 177.212 176.300 -0.205 0.000 0.999 72 D CA 1.547 55.342 54.000 -0.342 0.000 0.856 72 D CB 0.255 40.803 40.800 -0.420 0.000 0.934 72 D HN 0.370 nan 8.370 nan 0.000 0.453 73 K N -0.222 120.179 120.400 0.002 0.000 2.426 73 K HA 0.202 4.522 4.320 0.000 0.000 0.193 73 K C 1.775 178.228 176.600 -0.245 0.000 1.028 73 K CA 0.581 56.699 56.287 -0.281 0.000 1.047 73 K CB 0.273 32.540 32.500 -0.389 0.000 0.821 73 K HN 0.234 nan 8.250 nan 0.000 0.513 74 A N 1.586 124.322 122.820 -0.140 0.000 1.898 74 A HA -0.061 4.259 4.320 0.000 0.000 0.216 74 A C 2.397 179.674 177.584 -0.512 0.000 1.181 74 A CA 1.787 53.720 52.037 -0.172 0.000 0.620 74 A CB -0.437 18.561 19.000 -0.003 0.000 0.819 74 A HN 0.255 nan 8.150 nan 0.000 0.442 75 A N -0.342 121.958 122.820 -0.867 0.000 1.865 75 A HA 0.076 4.396 4.320 0.000 0.000 0.217 75 A C 2.454 179.772 177.584 -0.444 0.000 1.191 75 A CA 2.067 53.504 52.037 -1.001 0.000 0.623 75 A CB -1.514 17.055 19.000 -0.717 0.000 0.826 75 A HN 0.779 nan 8.150 nan 0.000 0.444 76 G N -0.816 107.787 108.800 -0.328 0.000 2.422 76 G HA2 0.017 3.977 3.960 0.000 0.000 0.218 76 G HA3 0.017 3.977 3.960 0.000 0.000 0.218 76 G C 1.506 176.335 174.900 -0.118 0.000 1.146 76 G CA 1.307 46.290 45.100 -0.194 0.000 0.769 76 G HN 0.754 nan 8.290 nan 0.000 0.547 77 G N 0.710 109.476 108.800 -0.056 0.000 2.418 77 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 77 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 77 G C 1.713 176.526 174.900 -0.146 0.000 1.158 77 G CA 1.023 46.140 45.100 0.028 0.000 0.771 77 G HN 0.393 nan 8.290 nan 0.000 0.545 78 L N 0.177 121.329 121.223 -0.119 0.000 2.109 78 L HA 0.140 4.480 4.340 0.000 0.000 0.207 78 L C 2.523 179.321 176.870 -0.121 0.000 1.086 78 L CA 1.346 56.151 54.840 -0.058 0.000 0.760 78 L CB -0.586 41.492 42.059 0.033 0.000 0.910 78 L HN 0.210 nan 8.230 nan 0.000 0.437 79 L N -0.281 120.837 121.223 -0.174 0.000 1.990 79 L HA -0.237 4.103 4.340 0.000 0.000 0.213 79 L C 2.378 179.069 176.870 -0.298 0.000 1.072 79 L CA 1.959 56.685 54.840 -0.191 0.000 0.755 79 L CB -0.870 41.078 42.059 -0.184 0.000 0.889 79 L HN 0.157 nan 8.230 nan 0.000 0.432 80 K N -0.586 119.493 120.400 -0.535 0.000 2.217 80 K HA -0.079 4.241 4.320 0.000 0.000 0.202 80 K C 2.087 178.302 176.600 -0.641 0.000 1.051 80 K CA 1.212 56.968 56.287 -0.884 0.000 0.952 80 K CB -0.602 30.877 32.500 -1.701 0.000 0.736 80 K HN 0.334 nan 8.250 nan 0.000 0.453 81 L N 0.840 121.818 121.223 -0.408 0.000 1.989 81 L HA -0.113 4.228 4.340 0.000 0.000 0.211 81 L C 2.100 178.984 176.870 0.023 0.000 1.071 81 L CA 2.338 57.175 54.840 -0.003 0.000 0.749 81 L CB -1.137 40.971 42.059 0.082 0.000 0.890 81 L HN 0.191 nan 8.230 nan 0.000 0.431 82 G N -0.587 108.193 108.800 -0.034 0.000 2.418 82 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 82 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 82 G C 1.604 176.520 174.900 0.026 0.000 1.158 82 G CA 1.037 46.136 45.100 -0.001 0.000 0.771 82 G HN 0.446 nan 8.290 nan 0.000 0.545 83 L N 0.783 122.000 121.223 -0.011 0.000 2.083 83 L HA -0.083 4.258 4.340 0.000 0.000 0.209 83 L C 3.164 180.172 176.870 0.230 0.000 1.083 83 L CA 1.162 56.056 54.840 0.090 0.000 0.752 83 L CB -0.397 41.663 42.059 0.001 0.000 0.899 83 L HN 0.179 nan 8.230 nan 0.000 0.433 84 S N -0.559 115.305 115.700 0.274 0.000 2.382 84 S HA -0.211 4.259 4.470 0.000 0.000 0.228 84 S C 1.937 176.602 174.600 0.108 0.000 1.027 84 S CA 1.180 59.603 58.200 0.373 0.000 0.991 84 S CB -0.165 63.351 63.200 0.527 0.000 0.823 84 S HN 0.464 nan 8.310 nan 0.000 0.469 85 Q N -0.515 119.346 119.800 0.103 0.000 2.079 85 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 85 Q C 1.907 177.912 176.000 0.008 0.000 0.974 85 Q CA 1.425 57.263 55.803 0.058 0.000 0.840 85 Q CB -0.319 28.463 28.738 0.073 0.000 0.898 85 Q HN 0.624 nan 8.270 nan 0.000 0.430 86 Y N 0.988 121.220 120.300 -0.112 0.000 2.165 86 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 86 Y C 2.217 177.938 175.900 -0.298 0.000 1.155 86 Y CA 1.729 59.737 58.100 -0.154 0.000 1.164 86 Y CB -0.699 37.691 38.460 -0.116 0.000 0.978 86 Y HN 0.083 nan 8.280 nan 0.000 0.513 87 G N -0.450 107.992 108.800 -0.596 0.000 2.432 87 G HA2 -0.244 3.717 3.960 0.000 0.000 0.219 87 G HA3 -0.244 3.717 3.960 0.000 0.000 0.219 87 G C 1.449 175.925 174.900 -0.707 0.000 1.135 87 G CA 0.893 45.189 45.100 -1.340 0.000 0.767 87 G HN 0.527 nan 8.290 nan 0.000 0.550 88 E N -0.187 119.814 120.200 -0.332 0.000 2.478 88 E HA 0.177 4.527 4.350 0.000 0.000 0.198 88 E C 1.785 178.311 176.600 -0.124 0.000 1.046 88 E CA 0.195 56.538 56.400 -0.095 0.000 0.870 88 E CB -0.075 29.621 29.700 -0.007 0.000 0.818 88 E HN 0.430 nan 8.360 nan 0.000 0.527 89 G N 2.030 110.695 108.800 -0.224 0.000 2.137 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 89 G C 0.078 174.915 174.900 -0.105 0.000 1.002 89 G CA -0.100 44.881 45.100 -0.198 0.000 0.702 89 G HN 0.018 nan 8.290 nan 0.000 0.515 90 K N 0.638 120.997 120.400 -0.067 0.000 2.319 90 K HA 0.269 4.589 4.320 0.000 0.000 0.237 90 K C 1.168 177.787 176.600 0.032 0.000 1.113 90 K CA -0.309 55.973 56.287 -0.009 0.000 1.072 90 K CB -0.099 32.405 32.500 0.006 0.000 1.734 90 K HN 0.493 nan 8.250 nan 0.000 0.429 91 N N 0.243 118.969 118.700 0.043 0.000 2.120 91 N HA -0.143 4.597 4.740 0.000 0.000 0.188 91 N C 1.284 176.839 175.510 0.076 0.000 1.024 91 N CA 1.581 54.697 53.050 0.110 0.000 0.852 91 N CB 0.098 38.648 38.487 0.104 0.000 1.003 91 N HN 0.270 nan 8.380 nan 0.000 0.424 92 T N 1.181 115.762 114.554 0.045 0.000 2.607 92 T HA -0.253 4.097 4.350 0.000 0.000 0.267 92 T C 1.795 176.514 174.700 0.032 0.000 1.049 92 T CA 1.604 63.722 62.100 0.031 0.000 1.162 92 T CB -0.479 68.402 68.868 0.022 0.000 0.863 92 T HN 0.468 nan 8.240 nan 0.000 0.424 93 E N 1.687 121.907 120.200 0.033 0.000 2.085 93 E HA -0.167 4.183 4.350 0.000 0.000 0.194 93 E C 2.400 179.024 176.600 0.040 0.000 0.994 93 E CA 1.260 57.680 56.400 0.034 0.000 0.801 93 E CB -0.335 29.386 29.700 0.034 0.000 0.743 93 E HN 0.469 nan 8.360 nan 0.000 0.453 94 A N 1.250 124.103 122.820 0.055 0.000 1.883 94 A HA -0.244 4.076 4.320 0.000 0.000 0.217 94 A C 2.217 179.814 177.584 0.021 0.000 1.186 94 A CA 1.804 53.876 52.037 0.058 0.000 0.624 94 A CB -0.630 18.445 19.000 0.125 0.000 0.822 94 A HN 0.399 nan 8.150 nan 0.000 0.444 95 Q N -0.779 119.032 119.800 0.018 0.000 2.084 95 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 95 Q C 2.368 178.368 176.000 -0.001 0.000 0.978 95 Q CA 1.717 57.517 55.803 -0.006 0.000 0.844 95 Q CB -0.243 28.494 28.738 -0.001 0.000 0.898 95 Q HN 0.774 nan 8.270 nan 0.000 0.426 96 Q N -0.352 119.454 119.800 0.010 0.000 2.061 96 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 96 Q C 2.122 178.130 176.000 0.014 0.000 0.984 96 Q CA 1.868 57.678 55.803 0.011 0.000 0.846 96 Q CB -0.131 28.617 28.738 0.016 0.000 0.902 96 Q HN 0.366 nan 8.270 nan 0.000 0.421 97 T N 1.405 115.970 114.554 0.018 0.000 2.777 97 T HA -0.089 4.261 4.350 0.000 0.000 0.266 97 T C 1.892 176.598 174.700 0.011 0.000 1.040 97 T CA 0.861 62.974 62.100 0.022 0.000 1.141 97 T CB -0.172 68.713 68.868 0.028 0.000 0.868 97 T HN 0.162 nan 8.240 nan 0.000 0.444 98 L N 0.625 121.844 121.223 -0.007 0.000 2.093 98 L HA -0.119 4.221 4.340 0.000 0.000 0.208 98 L C 2.874 179.738 176.870 -0.009 0.000 1.085 98 L CA 1.264 56.091 54.840 -0.022 0.000 0.755 98 L CB -0.561 41.468 42.059 -0.050 0.000 0.904 98 L HN 0.294 nan 8.230 nan 0.000 0.435 99 Q N -0.441 119.356 119.800 -0.006 0.000 2.096 99 Q HA -0.298 4.043 4.340 0.000 0.000 0.204 99 Q C 2.243 178.249 176.000 0.010 0.000 0.982 99 Q CA 1.642 57.445 55.803 -0.001 0.000 0.850 99 Q CB -0.163 28.573 28.738 -0.003 0.000 0.901 99 Q HN 0.468 nan 8.270 nan 0.000 0.422 100 Q N 0.165 119.976 119.800 0.019 0.000 2.181 100 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 100 Q C 1.953 177.993 176.000 0.066 0.000 0.980 100 Q CA 1.266 57.088 55.803 0.031 0.000 0.862 100 Q CB 0.151 28.914 28.738 0.041 0.000 0.905 100 Q HN 0.267 nan 8.270 nan 0.000 0.429 101 V N 0.591 120.556 119.914 0.084 0.000 2.295 101 V HA -0.266 3.855 4.120 0.000 0.000 0.246 101 V C 2.342 178.514 176.094 0.130 0.000 1.049 101 V CA 1.801 64.194 62.300 0.154 0.000 1.024 101 V CB -1.140 30.725 31.823 0.070 0.000 0.648 101 V HN 0.476 nan 8.190 nan 0.000 0.447 102 A N -0.083 122.771 122.820 0.056 0.000 1.933 102 A HA -0.201 4.119 4.320 0.000 0.000 0.218 102 A C 2.392 179.983 177.584 0.012 0.000 1.175 102 A CA 2.449 54.505 52.037 0.032 0.000 0.628 102 A CB -0.900 18.107 19.000 0.010 0.000 0.814 102 A HN 0.519 nan 8.150 nan 0.000 0.444 103 T N -0.067 114.485 114.554 -0.004 0.000 2.737 103 T HA -0.129 4.221 4.350 0.000 0.000 0.265 103 T C 2.016 176.662 174.700 -0.090 0.000 1.038 103 T CA 1.696 63.775 62.100 -0.036 0.000 1.144 103 T CB -0.185 68.663 68.868 -0.032 0.000 0.866 103 T HN 0.628 nan 8.240 nan 0.000 0.434 104 Q N -0.645 119.071 119.800 -0.140 0.000 2.339 104 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 104 Q C -0.052 175.553 176.000 -0.658 0.000 0.925 104 Q CA 0.643 56.207 55.803 -0.399 0.000 0.898 104 Q CB 0.387 28.836 28.738 -0.482 0.000 1.013 104 Q HN 0.582 nan 8.270 nan 0.000 0.504 105 Y N 0.812 121.103 120.300 -0.015 0.000 2.480 105 Y HA 0.284 4.834 4.550 0.000 0.000 0.356 105 Y C -2.265 173.622 175.900 -0.021 0.000 0.922 105 Y CA -2.813 55.276 58.100 -0.019 0.000 1.146 105 Y CB 0.482 38.928 38.460 -0.023 0.000 1.185 105 Y HN 0.010 nan 8.280 nan 0.000 0.624 106 P HA 0.107 nan 4.420 nan 0.000 0.268 106 P C 1.073 178.395 177.300 0.036 0.000 1.204 106 P CA 1.315 64.433 63.100 0.029 0.000 0.768 106 P CB 1.527 33.226 31.700 -0.003 0.000 0.842 107 G N 2.030 110.846 108.800 0.027 0.000 2.234 107 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 107 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 107 G C 0.389 175.301 174.900 0.020 0.000 0.987 107 G CA 0.420 45.531 45.100 0.019 0.000 0.625 107 G HN 0.902 nan 8.290 nan 0.000 0.532 108 S N 0.420 116.142 115.700 0.037 0.000 2.579 108 S HA 0.428 4.898 4.470 0.000 0.000 0.275 108 S C 1.046 175.643 174.600 -0.005 0.000 1.345 108 S CA 0.499 58.709 58.200 0.017 0.000 1.031 108 S CB 1.355 64.572 63.200 0.029 0.000 0.892 108 S HN 0.105 nan 8.310 nan 0.000 0.529 109 D N 2.004 122.390 120.400 -0.022 0.000 2.133 109 D HA -0.100 4.540 4.640 0.000 0.000 0.195 109 D C 2.200 178.478 176.300 -0.036 0.000 0.997 109 D CA 1.912 55.897 54.000 -0.026 0.000 0.840 109 D CB -0.849 39.934 40.800 -0.028 0.000 0.947 109 D HN 0.744 nan 8.370 nan 0.000 0.452 110 A N 0.886 123.671 122.820 -0.058 0.000 1.902 110 A HA -0.065 4.255 4.320 0.000 0.000 0.217 110 A C 2.324 179.881 177.584 -0.045 0.000 1.181 110 A CA 2.273 54.265 52.037 -0.076 0.000 0.623 110 A CB -0.737 18.182 19.000 -0.135 0.000 0.818 110 A HN 0.244 nan 8.150 nan 0.000 0.443 111 A N -0.084 122.729 122.820 -0.012 0.000 1.902 111 A HA -0.188 4.133 4.320 0.000 0.000 0.217 111 A C 2.282 179.862 177.584 -0.007 0.000 1.181 111 A CA 1.760 53.803 52.037 0.010 0.000 0.623 111 A CB -0.554 18.470 19.000 0.039 0.000 0.818 111 A HN 0.581 nan 8.150 nan 0.000 0.443 112 R N -0.032 120.462 120.500 -0.011 0.000 2.080 112 R HA -0.117 4.224 4.340 0.000 0.000 0.236 112 R C 1.879 178.166 176.300 -0.023 0.000 1.137 112 R CA 2.176 58.268 56.100 -0.014 0.000 0.943 112 R CB -0.682 29.611 30.300 -0.011 0.000 0.846 112 R HN 0.289 nan 8.270 nan 0.000 0.431 113 V N 1.613 121.509 119.914 -0.030 0.000 2.343 113 V HA -0.205 3.915 4.120 0.000 0.000 0.247 113 V C 2.695 178.759 176.094 -0.049 0.000 1.051 113 V CA 1.835 64.112 62.300 -0.038 0.000 1.036 113 V CB -0.869 30.928 31.823 -0.044 0.000 0.654 113 V HN 0.566 nan 8.190 nan 0.000 0.451 114 A N -0.765 122.025 122.820 -0.050 0.000 1.908 114 A HA -0.252 4.068 4.320 0.000 0.000 0.218 114 A C 2.205 179.758 177.584 -0.051 0.000 1.181 114 A CA 1.670 53.673 52.037 -0.056 0.000 0.627 114 A CB -0.416 18.559 19.000 -0.042 0.000 0.818 114 A HN 0.566 nan 8.150 nan 0.000 0.445 115 Q N -0.458 119.320 119.800 -0.037 0.000 2.119 115 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 115 Q C 1.909 177.885 176.000 -0.040 0.000 0.972 115 Q CA 1.305 57.088 55.803 -0.034 0.000 0.847 115 Q CB -0.321 28.403 28.738 -0.022 0.000 0.903 115 Q HN 0.694 nan 8.270 nan 0.000 0.433 116 E N 0.637 120.814 120.200 -0.039 0.000 2.051 116 E HA -0.152 4.198 4.350 0.000 0.000 0.192 116 E C 2.008 178.573 176.600 -0.058 0.000 0.991 116 E CA 0.798 57.175 56.400 -0.039 0.000 0.799 116 E CB -0.088 29.593 29.700 -0.031 0.000 0.748 116 E HN 0.237 nan 8.360 nan 0.000 0.449 117 R N 0.514 120.969 120.500 -0.075 0.000 2.092 117 R HA -0.062 4.278 4.340 0.000 0.000 0.231 117 R C 2.457 178.668 176.300 -0.148 0.000 1.119 117 R CA 0.380 56.410 56.100 -0.117 0.000 0.970 117 R CB -0.965 29.257 30.300 -0.129 0.000 0.864 117 R HN 0.158 nan 8.270 nan 0.000 0.440 118 L N 1.566 122.721 121.223 -0.114 0.000 2.046 118 L HA -0.181 4.159 4.340 0.000 0.000 0.208 118 L C 2.417 179.235 176.870 -0.087 0.000 1.077 118 L CA 1.830 56.606 54.840 -0.105 0.000 0.747 118 L CB -0.615 41.403 42.059 -0.069 0.000 0.896 118 L HN 0.055 nan 8.230 nan 0.000 0.432 119 Q N -0.880 118.881 119.800 -0.065 0.000 2.124 119 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 119 Q C 2.278 178.246 176.000 -0.053 0.000 0.977 119 Q CA 2.071 57.844 55.803 -0.049 0.000 0.850 119 Q CB -0.337 28.381 28.738 -0.035 0.000 0.901 119 Q HN 0.553 nan 8.270 nan 0.000 0.429 120 S N -0.329 115.329 115.700 -0.071 0.000 2.368 120 S HA -0.039 4.431 4.470 0.000 0.000 0.224 120 S C 1.794 176.341 174.600 -0.087 0.000 1.029 120 S CA 1.143 59.301 58.200 -0.069 0.000 0.988 120 S CB -0.253 62.902 63.200 -0.075 0.000 0.838 120 S HN 0.433 nan 8.310 nan 0.000 0.462 121 I N 0.259 120.735 120.570 -0.156 0.000 2.286 121 I HA -0.106 4.064 4.170 0.000 0.000 0.248 121 I C 1.073 177.156 176.117 -0.057 0.000 1.115 121 I CA 0.728 61.931 61.300 -0.160 0.000 1.392 121 I CB -0.124 37.704 38.000 -0.286 0.000 1.065 121 I HN 0.219 nan 8.210 nan 0.000 0.418 122 R N 0.000 120.467 120.500 -0.055 0.000 2.786 122 R HA 0.000 4.340 4.340 0.000 0.000 0.208 122 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 122 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535