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 2bre_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 S N 1.352 117.076 115.700 0.039 0.000 2.472 3 S HA 0.733 5.197 4.470 -0.009 0.000 0.303 3 S C -0.580 174.026 174.600 0.010 0.000 1.099 3 S CA -0.268 57.958 58.200 0.043 0.000 1.077 3 S CB 1.346 64.555 63.200 0.014 0.000 1.031 3 S HN 0.743 nan 8.310 nan 0.000 0.487 4 E N 2.068 122.283 120.200 0.026 0.000 2.234 4 E HA 0.480 4.825 4.350 -0.009 0.000 0.266 4 E C -1.320 175.169 176.600 -0.184 0.000 0.877 4 E CA -0.574 55.774 56.400 -0.086 0.000 0.758 4 E CB 1.749 31.464 29.700 0.026 0.000 1.170 4 E HN 0.585 nan 8.360 nan 0.000 0.415 5 T N 3.454 117.755 114.554 -0.423 0.000 2.824 5 T HA 0.559 4.903 4.350 -0.009 0.000 0.280 5 T C -1.005 173.197 174.700 -0.830 0.000 0.995 5 T CA -0.355 61.467 62.100 -0.464 0.000 1.009 5 T CB 0.337 69.011 68.868 -0.324 0.000 0.955 5 T HN 0.239 nan 8.240 nan 0.000 0.452 6 F N 0.678 120.187 119.950 -0.736 0.000 2.613 6 F HA 0.582 5.103 4.527 -0.010 0.000 0.314 6 F C 0.255 175.499 175.800 -0.927 0.000 1.075 6 F CA -1.266 56.240 58.000 -0.822 0.000 0.945 6 F CB 1.715 40.122 39.000 -0.989 0.000 1.310 6 F HN 0.312 nan 8.300 nan 0.000 0.467 7 E N 0.838 120.868 120.200 -0.282 0.000 2.231 7 E HA 0.448 4.793 4.350 -0.009 0.000 0.277 7 E C -1.086 175.554 176.600 0.067 0.000 0.999 7 E CA -0.453 55.874 56.400 -0.123 0.000 0.827 7 E CB 0.838 30.536 29.700 -0.003 0.000 1.101 7 E HN 0.262 nan 8.360 nan 0.000 0.393 8 F N 1.485 121.603 119.950 0.280 0.000 2.444 8 F HA 0.098 4.619 4.527 -0.009 0.000 0.331 8 F C 1.318 177.238 175.800 0.200 0.000 1.167 8 F CA -0.175 58.049 58.000 0.373 0.000 1.262 8 F CB 0.619 39.802 39.000 0.305 0.000 1.196 8 F HN 0.134 nan 8.300 nan 0.000 0.583 9 Q N 1.125 121.160 119.800 0.391 0.000 2.352 9 Q HA 0.159 4.493 4.340 -0.009 0.000 0.260 9 Q C 1.079 177.181 176.000 0.170 0.000 0.976 9 Q CA 0.343 56.276 55.803 0.216 0.000 0.881 9 Q CB 1.115 29.953 28.738 0.166 0.000 1.235 9 Q HN 0.878 nan 8.270 nan 0.000 0.419 10 A N 3.736 126.620 122.820 0.107 0.000 1.896 10 A HA -0.314 4.000 4.320 -0.009 0.000 0.220 10 A C 1.720 179.313 177.584 0.016 0.000 1.206 10 A CA 2.273 54.345 52.037 0.059 0.000 0.647 10 A CB -0.386 18.637 19.000 0.038 0.000 0.828 10 A HN 0.769 nan 8.150 nan 0.000 0.455 11 E N -0.105 120.101 120.200 0.009 0.000 2.130 11 E HA -0.167 4.177 4.350 -0.009 0.000 0.196 11 E C 1.770 178.315 176.600 -0.091 0.000 0.998 11 E CA 1.381 57.763 56.400 -0.029 0.000 0.806 11 E CB -0.431 29.265 29.700 -0.008 0.000 0.738 11 E HN 0.768 nan 8.360 nan 0.000 0.459 12 I N 0.171 120.685 120.570 -0.094 0.000 2.233 12 I HA -0.222 3.943 4.170 -0.009 0.000 0.243 12 I C 2.022 177.917 176.117 -0.369 0.000 1.093 12 I CA 1.257 62.393 61.300 -0.274 0.000 1.380 12 I CB -0.423 37.485 38.000 -0.153 0.000 1.067 12 I HN 0.084 nan 8.210 nan 0.000 0.413 13 T N 0.398 114.819 114.554 -0.223 0.000 2.720 13 T HA -0.230 4.114 4.350 -0.009 0.000 0.268 13 T C 1.878 176.456 174.700 -0.203 0.000 1.037 13 T CA 1.439 63.399 62.100 -0.232 0.000 1.144 13 T CB -0.273 68.572 68.868 -0.038 0.000 0.864 13 T HN 0.404 nan 8.240 nan 0.000 0.444 14 Q N 0.188 119.902 119.800 -0.142 0.000 2.084 14 Q HA -0.043 4.292 4.340 -0.009 0.000 0.202 14 Q C 2.357 178.267 176.000 -0.149 0.000 0.978 14 Q CA 1.070 56.800 55.803 -0.122 0.000 0.844 14 Q CB -0.365 28.320 28.738 -0.087 0.000 0.898 14 Q HN 0.326 nan 8.270 nan 0.000 0.426 15 L N 0.285 121.401 121.223 -0.180 0.000 2.046 15 L HA -0.142 4.192 4.340 -0.009 0.000 0.208 15 L C 2.069 178.835 176.870 -0.173 0.000 1.077 15 L CA 1.708 56.452 54.840 -0.160 0.000 0.747 15 L CB -0.278 41.682 42.059 -0.166 0.000 0.896 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 M N -1.335 118.096 119.600 -0.282 0.000 2.159 16 M HA -0.202 4.272 4.480 -0.009 0.000 0.263 16 M C 2.244 178.378 176.300 -0.277 0.000 1.063 16 M CA 1.846 56.942 55.300 -0.340 0.000 1.110 16 M CB -0.377 31.884 32.600 -0.565 0.000 1.374 16 M HN 0.247 nan 8.290 nan 0.000 0.411 17 S N 0.948 116.516 115.700 -0.219 0.000 2.368 17 S HA -0.130 4.334 4.470 -0.009 0.000 0.225 17 S C 1.801 176.339 174.600 -0.104 0.000 1.030 17 S CA 1.153 59.263 58.200 -0.151 0.000 0.999 17 S CB -0.406 62.724 63.200 -0.117 0.000 0.844 17 S HN 0.457 nan 8.310 nan 0.000 0.459 18 L N 1.168 122.332 121.223 -0.098 0.000 2.027 18 L HA -0.027 4.307 4.340 -0.009 0.000 0.206 18 L C 2.036 178.881 176.870 -0.041 0.000 1.074 18 L CA 1.348 56.145 54.840 -0.071 0.000 0.745 18 L CB -0.259 41.746 42.059 -0.090 0.000 0.898 18 L HN 0.278 nan 8.230 nan 0.000 0.433 19 I N -0.126 120.427 120.570 -0.029 0.000 2.179 19 I HA -0.337 3.828 4.170 -0.009 0.000 0.242 19 I C 2.413 178.560 176.117 0.051 0.000 1.088 19 I CA 1.576 62.892 61.300 0.026 0.000 1.357 19 I CB -0.204 37.847 38.000 0.086 0.000 1.051 19 I HN 0.304 nan 8.210 nan 0.000 0.409 20 I N 0.840 121.427 120.570 0.029 0.000 2.916 20 I HA -0.227 3.937 4.170 -0.009 0.000 0.267 20 I C 1.560 177.701 176.117 0.040 0.000 1.263 20 I CA 1.254 62.591 61.300 0.062 0.000 1.471 20 I CB -0.171 37.831 38.000 0.003 0.000 1.089 20 I HN 0.333 nan 8.210 nan 0.000 0.468 21 N N -0.544 118.166 118.700 0.017 0.000 2.257 21 N HA 0.030 4.765 4.740 -0.009 0.000 0.200 21 N C 0.717 176.245 175.510 0.029 0.000 1.163 21 N CA 0.143 53.203 53.050 0.017 0.000 0.891 21 N CB 0.340 38.825 38.487 -0.004 0.000 1.067 21 N HN 0.138 nan 8.380 nan 0.000 0.497 22 T N 1.147 115.720 114.554 0.031 0.000 2.937 22 T HA 0.108 4.453 4.350 -0.009 0.000 0.316 22 T C 0.150 174.904 174.700 0.089 0.000 1.079 22 T CA 0.087 62.215 62.100 0.048 0.000 1.131 22 T CB 0.593 69.483 68.868 0.037 0.000 1.000 22 T HN -0.224 nan 8.240 nan 0.000 0.549 23 V N 6.845 126.818 119.914 0.098 0.000 2.284 23 V HA 0.283 4.397 4.120 -0.009 0.000 0.260 23 V C -0.566 175.638 176.094 0.182 0.000 1.084 23 V CA -0.660 61.707 62.300 0.112 0.000 0.894 23 V CB -0.627 31.238 31.823 0.070 0.000 1.119 23 V HN 0.789 nan 8.190 nan 0.000 0.484 24 Y N 3.289 123.617 120.300 0.047 0.000 2.409 24 Y HA 0.411 4.955 4.550 -0.010 0.000 0.339 24 Y C 1.379 177.319 175.900 0.067 0.000 1.033 24 Y CA -0.624 57.511 58.100 0.057 0.000 1.094 24 Y CB 2.442 40.944 38.460 0.070 0.000 1.210 24 Y HN 0.566 nan 8.280 nan 0.000 0.456 25 S N 1.558 117.030 115.700 -0.380 0.000 2.575 25 S HA 0.100 4.564 4.470 -0.009 0.000 0.215 25 S C 0.260 174.714 174.600 -0.242 0.000 0.966 25 S CA 0.183 58.240 58.200 -0.238 0.000 0.911 25 S CB -0.212 62.871 63.200 -0.195 0.000 0.780 25 S HN 0.627 nan 8.310 nan 0.000 0.514 26 N N 1.083 119.511 118.700 -0.453 0.000 2.679 26 N HA 0.326 5.061 4.740 -0.009 0.000 0.302 26 N C 0.319 176.004 175.510 0.290 0.000 1.941 26 N CA -0.315 52.682 53.050 -0.087 0.000 0.875 26 N CB 0.389 38.797 38.487 -0.132 0.000 1.278 26 N HN 0.155 nan 8.380 nan 0.000 0.490 27 K N -0.041 120.571 120.400 0.354 0.000 2.442 27 K HA -0.142 4.173 4.320 -0.009 0.000 0.198 27 K C 1.211 178.036 176.600 0.374 0.000 1.042 27 K CA 0.932 57.462 56.287 0.405 0.000 0.958 27 K CB 0.205 32.883 32.500 0.298 0.000 0.766 27 K HN 0.602 nan 8.250 nan 0.000 0.474 28 E N 1.776 122.187 120.200 0.351 0.000 2.333 28 E HA -0.195 4.149 4.350 -0.009 0.000 0.198 28 E C 1.763 178.377 176.600 0.024 0.000 1.007 28 E CA 0.930 57.471 56.400 0.235 0.000 0.845 28 E CB -0.714 29.178 29.700 0.319 0.000 0.766 28 E HN 0.554 nan 8.360 nan 0.000 0.507 29 I N -0.335 120.308 120.570 0.122 0.000 2.700 29 I HA -0.163 4.001 4.170 -0.009 0.000 0.261 29 I C 2.356 178.425 176.117 -0.080 0.000 1.219 29 I CA 0.792 62.097 61.300 0.008 0.000 1.463 29 I CB -0.879 37.167 38.000 0.077 0.000 1.092 29 I HN 0.098 nan 8.210 nan 0.000 0.452 30 F N 1.622 121.523 119.950 -0.081 0.000 2.126 30 F HA -0.177 4.343 4.527 -0.012 0.000 0.299 30 F C 1.998 177.726 175.800 -0.121 0.000 1.096 30 F CA 1.317 59.240 58.000 -0.129 0.000 1.255 30 F CB -1.019 37.866 39.000 -0.191 0.000 0.997 30 F HN 0.087 nan 8.300 nan 0.000 0.479 31 L N 1.140 121.438 121.223 -1.542 0.000 2.083 31 L HA -0.082 4.253 4.340 -0.009 0.000 0.209 31 L C 2.780 179.417 176.870 -0.389 0.000 1.083 31 L CA 1.699 55.910 54.840 -1.048 0.000 0.752 31 L CB -1.032 40.426 42.059 -1.001 0.000 0.899 31 L HN 0.321 nan 8.230 nan 0.000 0.433 32 R N -0.699 119.635 120.500 -0.276 0.000 2.083 32 R HA -0.176 4.158 4.340 -0.009 0.000 0.237 32 R C 2.050 178.315 176.300 -0.057 0.000 1.137 32 R CA 1.635 57.673 56.100 -0.103 0.000 0.951 32 R CB -0.114 30.096 30.300 -0.150 0.000 0.851 32 R HN 0.374 nan 8.270 nan 0.000 0.434 33 E N 0.820 120.967 120.200 -0.088 0.000 2.051 33 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 33 E C 2.132 178.721 176.600 -0.019 0.000 0.991 33 E CA 1.153 57.526 56.400 -0.045 0.000 0.799 33 E CB -0.281 29.392 29.700 -0.045 0.000 0.748 33 E HN 0.443 nan 8.360 nan 0.000 0.449 34 L N 0.436 121.636 121.223 -0.038 0.000 2.093 34 L HA -0.118 4.217 4.340 -0.009 0.000 0.208 34 L C 2.378 179.240 176.870 -0.012 0.000 1.085 34 L CA 0.514 55.347 54.840 -0.010 0.000 0.755 34 L CB -0.367 41.690 42.059 -0.003 0.000 0.904 34 L HN 0.105 nan 8.230 nan 0.000 0.435 35 I N -0.451 120.106 120.570 -0.023 0.000 2.315 35 I HA -0.233 3.931 4.170 -0.009 0.000 0.248 35 I C 2.795 178.947 176.117 0.059 0.000 1.117 35 I CA 1.297 62.594 61.300 -0.005 0.000 1.404 35 I CB -1.006 36.982 38.000 -0.020 0.000 1.071 35 I HN 0.213 nan 8.210 nan 0.000 0.419 36 S N 1.277 117.051 115.700 0.124 0.000 2.368 36 S HA -0.155 4.309 4.470 -0.009 0.000 0.224 36 S C 1.777 176.427 174.600 0.083 0.000 1.029 36 S CA 1.500 59.817 58.200 0.196 0.000 0.988 36 S CB -0.137 63.144 63.200 0.135 0.000 0.838 36 S HN 0.407 nan 8.310 nan 0.000 0.462 37 N N 1.982 120.696 118.700 0.025 0.000 2.120 37 N HA 0.040 4.774 4.740 -0.009 0.000 0.188 37 N C 1.878 177.362 175.510 -0.044 0.000 1.024 37 N CA 1.369 54.408 53.050 -0.018 0.000 0.852 37 N CB -0.941 37.530 38.487 -0.026 0.000 1.003 37 N HN 0.499 nan 8.380 nan 0.000 0.424 38 A N 0.163 122.957 122.820 -0.045 0.000 1.908 38 A HA -0.154 4.160 4.320 -0.009 0.000 0.218 38 A C 2.444 179.948 177.584 -0.133 0.000 1.181 38 A CA 2.030 54.011 52.037 -0.095 0.000 0.627 38 A CB -1.032 17.918 19.000 -0.084 0.000 0.818 38 A HN 0.322 nan 8.150 nan 0.000 0.445 39 S N -0.300 115.366 115.700 -0.057 0.000 2.370 39 S HA -0.197 4.267 4.470 -0.009 0.000 0.226 39 S C 1.669 176.252 174.600 -0.028 0.000 1.033 39 S CA 1.757 59.943 58.200 -0.024 0.000 1.011 39 S CB -0.550 62.757 63.200 0.179 0.000 0.852 39 S HN 0.585 nan 8.310 nan 0.000 0.457 40 D N 1.458 121.856 120.400 -0.004 0.000 2.117 40 D HA -0.020 4.615 4.640 -0.009 0.000 0.197 40 D C 2.240 178.498 176.300 -0.070 0.000 0.987 40 D CA 1.332 55.321 54.000 -0.019 0.000 0.829 40 D CB -0.739 40.044 40.800 -0.029 0.000 0.961 40 D HN 0.499 nan 8.370 nan 0.000 0.460 41 A N 0.647 123.401 122.820 -0.111 0.000 1.933 41 A HA -0.124 4.190 4.320 -0.009 0.000 0.218 41 A C 2.397 179.878 177.584 -0.170 0.000 1.175 41 A CA 0.913 52.869 52.037 -0.134 0.000 0.628 41 A CB -0.737 18.172 19.000 -0.152 0.000 0.814 41 A HN 0.198 nan 8.150 nan 0.000 0.444 42 L N -0.643 120.413 121.223 -0.278 0.000 2.056 42 L HA -0.168 4.167 4.340 -0.009 0.000 0.207 42 L C 2.081 178.832 176.870 -0.198 0.000 1.078 42 L CA 1.336 55.914 54.840 -0.437 0.000 0.749 42 L CB -0.593 40.815 42.059 -1.085 0.000 0.901 42 L HN 0.278 nan 8.230 nan 0.000 0.433 43 D N 0.290 120.659 120.400 -0.051 0.000 2.149 43 D HA -0.178 4.457 4.640 -0.009 0.000 0.198 43 D C 2.173 178.526 176.300 0.089 0.000 0.990 43 D CA 1.187 55.262 54.000 0.124 0.000 0.839 43 D CB -0.036 40.833 40.800 0.116 0.000 0.948 43 D HN 0.286 nan 8.370 nan 0.000 0.460 44 K N -0.006 120.408 120.400 0.023 0.000 2.057 44 K HA -0.118 4.196 4.320 -0.009 0.000 0.207 44 K C 2.095 178.738 176.600 0.070 0.000 1.049 44 K CA 0.569 56.883 56.287 0.045 0.000 0.931 44 K CB -0.079 32.415 32.500 -0.010 0.000 0.714 44 K HN 0.079 nan 8.250 nan 0.000 0.440 45 I N 1.443 122.019 120.570 0.010 0.000 2.439 45 I HA -0.176 3.989 4.170 -0.009 0.000 0.251 45 I C 2.319 178.458 176.117 0.036 0.000 1.139 45 I CA 1.136 62.438 61.300 0.003 0.000 1.438 45 I CB -0.178 37.794 38.000 -0.048 0.000 1.085 45 I HN 0.032 nan 8.210 nan 0.000 0.427 46 R N -0.764 119.780 120.500 0.073 0.000 2.073 46 R HA -0.266 4.068 4.340 -0.009 0.000 0.234 46 R C 2.478 178.846 176.300 0.114 0.000 1.134 46 R CA 2.027 58.194 56.100 0.111 0.000 0.952 46 R CB -0.793 29.623 30.300 0.194 0.000 0.850 46 R HN 0.435 nan 8.270 nan 0.000 0.433 47 Y N 1.590 121.907 120.300 0.027 0.000 2.097 47 Y HA -0.251 4.293 4.550 -0.009 0.000 0.282 47 Y C 2.303 178.207 175.900 0.007 0.000 1.152 47 Y CA 2.214 60.324 58.100 0.017 0.000 1.136 47 Y CB -0.262 38.205 38.460 0.011 0.000 0.975 47 Y HN 0.003 nan 8.280 nan 0.000 0.498 48 K N -0.115 120.278 120.400 -0.013 0.000 2.147 48 K HA -0.163 4.152 4.320 -0.009 0.000 0.205 48 K C 2.176 178.706 176.600 -0.116 0.000 1.049 48 K CA 1.487 57.715 56.287 -0.099 0.000 0.936 48 K CB -0.324 32.180 32.500 0.007 0.000 0.722 48 K HN 0.498 nan 8.250 nan 0.000 0.446 49 S N 0.354 116.013 115.700 -0.068 0.000 2.481 49 S HA -0.048 4.416 4.470 -0.009 0.000 0.231 49 S C 1.882 176.437 174.600 -0.074 0.000 0.996 49 S CA 0.358 58.527 58.200 -0.052 0.000 0.942 49 S CB -0.360 62.831 63.200 -0.016 0.000 0.768 49 S HN 0.270 nan 8.310 nan 0.000 0.520 50 L N 1.188 122.336 121.223 -0.125 0.000 1.989 50 L HA -0.087 4.247 4.340 -0.009 0.000 0.211 50 L C 2.682 179.483 176.870 -0.114 0.000 1.071 50 L CA 1.691 56.457 54.840 -0.125 0.000 0.749 50 L CB -0.745 41.198 42.059 -0.193 0.000 0.890 50 L HN 0.368 nan 8.230 nan 0.000 0.431 51 S N -2.208 113.402 115.700 -0.150 0.000 2.503 51 S HA -0.023 4.442 4.470 -0.009 0.000 0.217 51 S C 0.490 175.044 174.600 -0.076 0.000 0.999 51 S CA 0.214 58.350 58.200 -0.107 0.000 0.914 51 S CB 0.121 63.247 63.200 -0.123 0.000 0.782 51 S HN 0.298 nan 8.310 nan 0.000 0.520 52 D N 1.056 121.410 120.400 -0.076 0.000 2.613 52 D HA 0.237 4.871 4.640 -0.009 0.000 0.312 52 D C -1.961 174.315 176.300 -0.039 0.000 1.202 52 D CA -1.992 51.978 54.000 -0.050 0.000 0.825 52 D CB 0.930 41.702 40.800 -0.047 0.000 1.113 52 D HN 0.026 nan 8.370 nan 0.000 0.502 53 P HA -0.208 nan 4.420 nan 0.000 0.221 53 P C 1.345 178.638 177.300 -0.012 0.000 1.145 53 P CA 1.127 64.215 63.100 -0.020 0.000 0.795 53 P CB 0.187 31.877 31.700 -0.017 0.000 0.775 54 K N 0.442 120.835 120.400 -0.013 0.000 2.280 54 K HA -0.161 4.153 4.320 -0.009 0.000 0.202 54 K C 2.109 178.706 176.600 -0.006 0.000 1.047 54 K CA 1.284 57.567 56.287 -0.007 0.000 0.942 54 K CB -1.430 31.066 32.500 -0.007 0.000 0.739 54 K HN 0.216 nan 8.250 nan 0.000 0.457 55 Q N -0.329 119.465 119.800 -0.011 0.000 2.291 55 Q HA 0.027 4.362 4.340 -0.009 0.000 0.206 55 Q C 1.997 177.992 176.000 -0.008 0.000 0.976 55 Q CA 1.024 56.820 55.803 -0.011 0.000 0.875 55 Q CB -0.109 28.619 28.738 -0.016 0.000 0.927 55 Q HN 0.648 nan 8.270 nan 0.000 0.450 56 L N 0.283 121.503 121.223 -0.004 0.000 2.418 56 L HA -0.056 4.278 4.340 -0.009 0.000 0.218 56 L C 1.934 178.809 176.870 0.009 0.000 1.125 56 L CA 0.281 55.122 54.840 0.002 0.000 0.835 56 L CB -0.093 41.971 42.059 0.009 0.000 0.953 56 L HN 0.181 nan 8.230 nan 0.000 0.454 57 E N -0.084 120.120 120.200 0.008 0.000 2.209 57 E HA -0.233 4.112 4.350 -0.009 0.000 0.196 57 E C 2.003 178.612 176.600 0.015 0.000 0.993 57 E CA 1.842 58.249 56.400 0.012 0.000 0.819 57 E CB -0.206 29.499 29.700 0.008 0.000 0.745 57 E HN 0.594 nan 8.360 nan 0.000 0.477 58 T N -1.085 113.476 114.554 0.011 0.000 2.915 58 T HA -0.138 4.207 4.350 -0.009 0.000 0.269 58 T C 0.942 175.654 174.700 0.020 0.000 1.071 58 T CA 1.153 63.261 62.100 0.013 0.000 1.132 58 T CB 0.139 69.010 68.868 0.006 0.000 0.878 58 T HN -0.020 nan 8.240 nan 0.000 0.479 59 E N 0.643 120.855 120.200 0.021 0.000 2.777 59 E HA 0.328 4.673 4.350 -0.009 0.000 0.375 59 E C -2.534 174.094 176.600 0.046 0.000 1.093 59 E CA -1.597 54.827 56.400 0.040 0.000 0.755 59 E CB 0.976 30.683 29.700 0.011 0.000 1.595 59 E HN -0.037 nan 8.360 nan 0.000 0.380 60 P HA -0.136 nan 4.420 nan 0.000 0.217 60 P C -0.373 176.981 177.300 0.090 0.000 1.151 60 P CA 1.223 64.360 63.100 0.061 0.000 0.849 60 P CB 0.220 31.954 31.700 0.056 0.000 0.787 61 D N -0.410 120.081 120.400 0.152 0.000 2.264 61 D HA 0.206 4.840 4.640 -0.009 0.000 0.250 61 D C 0.162 176.598 176.300 0.226 0.000 1.113 61 D CA 0.051 54.196 54.000 0.242 0.000 0.871 61 D CB 0.511 41.520 40.800 0.348 0.000 1.167 61 D HN 0.030 nan 8.370 nan 0.000 0.447 62 L N 3.845 125.186 121.223 0.196 0.000 2.262 62 L HA 0.480 4.814 4.340 -0.009 0.000 0.288 62 L C -0.516 176.454 176.870 0.167 0.000 1.035 62 L CA -0.736 54.130 54.840 0.043 0.000 0.820 62 L CB -0.213 41.929 42.059 0.138 0.000 1.204 62 L HN 0.352 nan 8.230 nan 0.000 0.424 63 F N 2.218 122.158 119.950 -0.016 0.000 2.779 63 F HA 0.719 5.240 4.527 -0.010 0.000 0.316 63 F C -1.322 174.449 175.800 -0.049 0.000 1.164 63 F CA -1.258 56.745 58.000 0.006 0.000 0.924 63 F CB 1.275 40.285 39.000 0.018 0.000 1.348 63 F HN 0.037 nan 8.300 nan 0.000 0.467 64 I N 1.686 122.412 120.570 0.260 0.000 2.509 64 I HA 0.604 4.769 4.170 -0.009 0.000 0.293 64 I C -0.902 175.380 176.117 0.275 0.000 1.020 64 I CA -0.756 60.629 61.300 0.142 0.000 1.088 64 I CB 2.314 40.339 38.000 0.041 0.000 1.267 64 I HN 0.711 nan 8.210 nan 0.000 0.430 65 R N 6.330 126.973 120.500 0.237 0.000 2.538 65 R HA 0.660 4.995 4.340 -0.009 0.000 0.292 65 R C -1.778 174.579 176.300 0.095 0.000 1.008 65 R CA -0.422 55.781 56.100 0.172 0.000 0.896 65 R CB 1.578 32.011 30.300 0.222 0.000 1.187 65 R HN 0.588 nan 8.270 nan 0.000 0.440 66 I N 3.429 124.034 120.570 0.059 0.000 2.378 66 I HA 0.356 4.520 4.170 -0.009 0.000 0.291 66 I C -0.584 175.555 176.117 0.036 0.000 0.992 66 I CA -0.614 60.713 61.300 0.045 0.000 1.154 66 I CB 2.379 40.402 38.000 0.039 0.000 1.315 66 I HN 0.581 nan 8.210 nan 0.000 0.448 67 T N 6.932 121.506 114.554 0.032 0.000 2.930 67 T HA 0.356 4.700 4.350 -0.009 0.000 0.313 67 T C -2.647 172.062 174.700 0.015 0.000 1.019 67 T CA -1.259 60.853 62.100 0.021 0.000 1.004 67 T CB 1.466 70.343 68.868 0.015 0.000 0.987 67 T HN 0.329 nan 8.240 nan 0.000 0.456 68 P HA 0.403 nan 4.420 nan 0.000 0.284 68 P C -0.959 176.342 177.300 0.001 0.000 1.253 68 P CA -0.785 62.327 63.100 0.018 0.000 0.800 68 P CB 1.209 32.932 31.700 0.038 0.000 0.961 69 K N 4.238 124.629 120.400 -0.015 0.000 2.624 69 K HA 0.272 4.586 4.320 -0.009 0.000 0.200 69 K C -2.088 174.503 176.600 -0.015 0.000 1.036 69 K CA -1.774 54.502 56.287 -0.020 0.000 1.029 69 K CB 1.360 33.836 32.500 -0.039 0.000 1.317 69 K HN 0.190 nan 8.250 nan 0.000 0.555 70 P HA -0.249 nan 4.420 nan 0.000 0.216 70 P C 1.109 178.414 177.300 0.008 0.000 1.157 70 P CA 1.232 64.335 63.100 0.005 0.000 0.880 70 P CB 0.394 32.099 31.700 0.007 0.000 0.791 71 E N -0.304 119.901 120.200 0.008 0.000 2.171 71 E HA -0.225 4.119 4.350 -0.009 0.000 0.197 71 E C 1.580 178.192 176.600 0.020 0.000 0.997 71 E CA 1.521 57.930 56.400 0.014 0.000 0.810 71 E CB -0.510 29.197 29.700 0.013 0.000 0.738 71 E HN 0.368 nan 8.360 nan 0.000 0.467 72 Q N -0.707 119.100 119.800 0.011 0.000 2.247 72 Q HA 0.192 4.527 4.340 -0.009 0.000 0.211 72 Q C -0.435 175.572 176.000 0.012 0.000 0.861 72 Q CA -0.071 55.744 55.803 0.020 0.000 0.949 72 Q CB 0.600 29.335 28.738 -0.005 0.000 1.115 72 Q HN 0.057 nan 8.270 nan 0.000 0.507 73 K N 0.333 120.737 120.400 0.006 0.000 3.148 73 K HA -0.169 4.145 4.320 -0.009 0.000 0.267 73 K C -1.061 175.513 176.600 -0.043 0.000 0.996 73 K CA 0.178 56.470 56.287 0.009 0.000 0.737 73 K CB -1.502 31.027 32.500 0.048 0.000 1.308 73 K HN 0.031 nan 8.250 nan 0.000 0.470 74 V N 0.880 120.732 119.914 -0.104 0.000 2.823 74 V HA 0.590 4.704 4.120 -0.009 0.000 0.312 74 V C -0.747 175.271 176.094 -0.127 0.000 1.072 74 V CA -1.018 61.147 62.300 -0.225 0.000 0.937 74 V CB 1.974 33.562 31.823 -0.393 0.000 1.013 74 V HN 0.234 nan 8.190 nan 0.000 0.430 75 L N 3.664 124.813 121.223 -0.123 0.000 2.381 75 L HA 0.645 4.979 4.340 -0.009 0.000 0.274 75 L C -0.495 176.347 176.870 -0.047 0.000 0.988 75 L CA 0.122 54.942 54.840 -0.034 0.000 0.824 75 L CB 1.827 43.910 42.059 0.039 0.000 1.263 75 L HN 0.705 nan 8.230 nan 0.000 0.410 76 E N 4.979 125.167 120.200 -0.019 0.000 2.171 76 E HA 0.518 4.863 4.350 -0.009 0.000 0.271 76 E C -1.248 175.367 176.600 0.026 0.000 0.916 76 E CA -0.590 55.806 56.400 -0.007 0.000 0.774 76 E CB 2.184 31.878 29.700 -0.010 0.000 1.128 76 E HN 0.477 nan 8.360 nan 0.000 0.403 77 I N 3.218 123.807 120.570 0.032 0.000 2.390 77 I HA 0.276 4.441 4.170 -0.009 0.000 0.283 77 I C -0.274 175.860 176.117 0.028 0.000 1.016 77 I CA -0.500 60.821 61.300 0.035 0.000 1.151 77 I CB 1.044 39.064 38.000 0.033 0.000 1.293 77 I HN 0.241 nan 8.210 nan 0.000 0.458 78 R N 4.953 125.477 120.500 0.041 0.000 2.604 78 R HA 0.759 5.094 4.340 -0.009 0.000 0.287 78 R C -1.486 174.803 176.300 -0.019 0.000 0.970 78 R CA -0.492 55.627 56.100 0.032 0.000 0.946 78 R CB 1.175 31.532 30.300 0.094 0.000 1.127 78 R HN 0.725 nan 8.270 nan 0.000 0.473 79 D N -0.113 120.211 120.400 -0.126 0.000 2.596 79 D HA 0.246 4.881 4.640 -0.009 0.000 0.234 79 D C -1.018 175.029 176.300 -0.421 0.000 1.181 79 D CA -0.798 53.028 54.000 -0.290 0.000 0.856 79 D CB 1.733 42.394 40.800 -0.232 0.000 1.498 79 D HN 0.383 nan 8.370 nan 0.000 0.446 80 S N -0.196 115.102 115.700 -0.670 0.000 2.526 80 S HA 0.496 4.960 4.470 -0.009 0.000 0.247 80 S C 0.950 175.337 174.600 -0.355 0.000 1.076 80 S CA -0.549 57.314 58.200 -0.562 0.000 1.105 80 S CB -0.248 62.456 63.200 -0.827 0.000 0.793 80 S HN 0.703 nan 8.310 nan 0.000 0.458 81 G N 1.211 109.831 108.800 -0.301 0.000 2.529 81 G HA2 0.355 4.309 3.960 -0.009 0.000 0.277 81 G HA3 0.355 4.309 3.960 -0.009 0.000 0.277 81 G C 0.727 175.535 174.900 -0.154 0.000 1.383 81 G CA -0.580 44.381 45.100 -0.231 0.000 1.050 81 G HN 0.446 nan 8.290 nan 0.000 0.526 82 I N -0.172 120.327 120.570 -0.118 0.000 2.756 82 I HA 0.140 4.304 4.170 -0.009 0.000 0.262 82 I C 1.444 177.516 176.117 -0.074 0.000 1.225 82 I CA 1.446 62.699 61.300 -0.079 0.000 1.472 82 I CB -0.573 37.392 38.000 -0.058 0.000 1.094 82 I HN 0.965 nan 8.210 nan 0.000 0.454 83 G N 0.984 109.729 108.800 -0.092 0.000 2.828 83 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.463 83 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.463 83 G C -0.496 174.356 174.900 -0.081 0.000 1.394 83 G CA -0.231 44.822 45.100 -0.078 0.000 0.862 83 G HN 0.230 nan 8.290 nan 0.000 0.540 84 M N 1.146 120.703 119.600 -0.072 0.000 2.326 84 M HA 0.432 4.906 4.480 -0.009 0.000 0.292 84 M C 0.743 177.008 176.300 -0.059 0.000 1.081 84 M CA -0.362 54.883 55.300 -0.092 0.000 0.919 84 M CB 2.499 35.010 32.600 -0.149 0.000 1.634 84 M HN 1.107 nan 8.290 nan 0.000 0.451 85 T N -1.493 113.018 114.554 -0.072 0.000 2.726 85 T HA 0.232 4.576 4.350 -0.009 0.000 0.294 85 T C 1.023 175.623 174.700 -0.168 0.000 1.013 85 T CA -0.467 61.588 62.100 -0.076 0.000 0.996 85 T CB 1.199 70.022 68.868 -0.075 0.000 1.016 85 T HN 0.847 nan 8.240 nan 0.000 0.529 86 K N 0.292 120.487 120.400 -0.343 0.000 2.074 86 K HA -0.148 4.167 4.320 -0.009 0.000 0.209 86 K C 2.423 178.856 176.600 -0.279 0.000 1.048 86 K CA 1.455 57.419 56.287 -0.539 0.000 0.926 86 K CB -0.921 30.976 32.500 -1.005 0.000 0.713 86 K HN 0.719 nan 8.250 nan 0.000 0.444 87 A N 1.121 123.812 122.820 -0.214 0.000 1.933 87 A HA -0.175 4.140 4.320 -0.009 0.000 0.218 87 A C 1.816 179.307 177.584 -0.156 0.000 1.175 87 A CA 1.687 53.628 52.037 -0.161 0.000 0.628 87 A CB -0.415 18.517 19.000 -0.113 0.000 0.814 87 A HN 0.506 nan 8.150 nan 0.000 0.444 88 E N -0.245 119.864 120.200 -0.152 0.000 2.106 88 E HA -0.093 4.252 4.350 -0.009 0.000 0.192 88 E C 1.910 178.375 176.600 -0.224 0.000 0.984 88 E CA 0.892 57.194 56.400 -0.163 0.000 0.806 88 E CB -0.242 29.372 29.700 -0.143 0.000 0.750 88 E HN 0.617 nan 8.360 nan 0.000 0.458 89 L N 0.654 121.740 121.223 -0.228 0.000 2.046 89 L HA -0.194 4.140 4.340 -0.009 0.000 0.208 89 L C 2.400 179.067 176.870 -0.337 0.000 1.077 89 L CA 0.986 55.631 54.840 -0.325 0.000 0.747 89 L CB -0.322 41.651 42.059 -0.144 0.000 0.896 89 L HN 0.162 nan 8.230 nan 0.000 0.432 90 I N -0.388 120.087 120.570 -0.158 0.000 2.142 90 I HA -0.342 3.822 4.170 -0.009 0.000 0.240 90 I C 2.433 178.460 176.117 -0.151 0.000 1.078 90 I CA 1.710 62.945 61.300 -0.108 0.000 1.343 90 I CB -0.464 37.371 38.000 -0.274 0.000 1.046 90 I HN 0.383 nan 8.210 nan 0.000 0.405 91 N N 0.822 119.427 118.700 -0.158 0.000 2.080 91 N HA -0.173 4.561 4.740 -0.009 0.000 0.189 91 N C 1.648 177.076 175.510 -0.136 0.000 1.036 91 N CA 1.471 54.453 53.050 -0.113 0.000 0.846 91 N CB -0.073 38.355 38.487 -0.100 0.000 1.015 91 N HN 0.407 nan 8.380 nan 0.000 0.423 92 N N 0.351 118.919 118.700 -0.219 0.000 2.084 92 N HA -0.108 4.626 4.740 -0.009 0.000 0.190 92 N C 1.625 176.936 175.510 -0.332 0.000 1.030 92 N CA 0.945 53.837 53.050 -0.264 0.000 0.849 92 N CB 0.052 38.337 38.487 -0.337 0.000 1.012 92 N HN 0.247 nan 8.380 nan 0.000 0.423 93 L N -1.121 119.787 121.223 -0.525 0.000 2.416 93 L HA 0.205 4.539 4.340 -0.009 0.000 0.216 93 L C 2.103 178.946 176.870 -0.045 0.000 1.098 93 L CA 0.376 54.846 54.840 -0.616 0.000 0.840 93 L CB 0.098 41.207 42.059 -1.583 0.000 0.981 93 L HN 0.166 nan 8.230 nan 0.000 0.462 94 G N -1.325 107.394 108.800 -0.136 0.000 3.044 94 G HA2 0.133 4.087 3.960 -0.009 0.000 0.223 94 G HA3 0.133 4.087 3.960 -0.009 0.000 0.223 94 G C 1.046 176.139 174.900 0.322 0.000 1.123 94 G CA 0.556 45.716 45.100 0.101 0.000 0.765 94 G HN 0.189 nan 8.290 nan 0.000 0.546 95 T N 0.230 114.890 114.554 0.177 0.000 3.449 95 T HA 0.143 4.487 4.350 -0.009 0.000 0.268 95 T C 2.029 176.793 174.700 0.107 0.000 0.996 95 T CA -0.133 62.059 62.100 0.153 0.000 1.125 95 T CB 0.047 68.974 68.868 0.099 0.000 1.172 95 T HN -0.045 nan 8.240 nan 0.000 0.430 96 I N 2.887 123.492 120.570 0.058 0.000 2.399 96 I HA -0.120 4.044 4.170 -0.009 0.000 0.254 96 I C 2.633 178.789 176.117 0.065 0.000 1.146 96 I CA 1.305 62.629 61.300 0.039 0.000 1.412 96 I CB -1.426 36.572 38.000 -0.004 0.000 1.076 96 I HN 0.267 nan 8.210 nan 0.000 0.432 97 A N 0.280 123.166 122.820 0.110 0.000 2.209 97 A HA -0.164 4.151 4.320 -0.009 0.000 0.212 97 A C 2.327 179.966 177.584 0.092 0.000 1.158 97 A CA 0.765 52.885 52.037 0.139 0.000 0.742 97 A CB -0.523 18.650 19.000 0.288 0.000 0.790 97 A HN 0.389 nan 8.150 nan 0.000 0.472 98 K N 0.286 120.736 120.400 0.083 0.000 2.032 98 K HA -0.226 4.088 4.320 -0.009 0.000 0.218 98 K C 2.126 178.760 176.600 0.056 0.000 1.054 98 K CA 2.148 58.473 56.287 0.063 0.000 0.941 98 K CB -0.304 32.238 32.500 0.069 0.000 0.720 98 K HN 0.422 nan 8.250 nan 0.000 0.449 99 S N -0.348 115.391 115.700 0.064 0.000 2.356 99 S HA -0.108 4.357 4.470 -0.009 0.000 0.223 99 S C 1.926 176.590 174.600 0.107 0.000 1.032 99 S CA 1.311 59.554 58.200 0.072 0.000 1.005 99 S CB -0.560 62.678 63.200 0.063 0.000 0.867 99 S HN 0.656 nan 8.310 nan 0.000 0.449 100 G N 1.533 110.406 108.800 0.122 0.000 2.440 100 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.218 100 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.218 100 G C 1.665 176.674 174.900 0.181 0.000 1.154 100 G CA 1.766 46.980 45.100 0.189 0.000 0.767 100 G HN 0.636 nan 8.290 nan 0.000 0.552 101 T N -0.753 113.857 114.554 0.093 0.000 2.821 101 T HA -0.056 4.289 4.350 -0.009 0.000 0.267 101 T C 2.134 176.850 174.700 0.026 0.000 1.046 101 T CA 1.714 63.837 62.100 0.037 0.000 1.139 101 T CB -0.202 68.609 68.868 -0.095 0.000 0.871 101 T HN 0.386 nan 8.240 nan 0.000 0.454 102 K N 1.546 121.964 120.400 0.029 0.000 2.026 102 K HA 0.036 4.350 4.320 -0.009 0.000 0.208 102 K C 2.635 179.246 176.600 0.019 0.000 1.048 102 K CA 1.206 57.500 56.287 0.012 0.000 0.929 102 K CB -0.632 31.884 32.500 0.026 0.000 0.713 102 K HN 0.405 nan 8.250 nan 0.000 0.439 103 A N 0.777 123.652 122.820 0.092 0.000 1.902 103 A HA -0.155 4.160 4.320 -0.009 0.000 0.217 103 A C 1.982 179.541 177.584 -0.041 0.000 1.181 103 A CA 1.233 53.362 52.037 0.153 0.000 0.623 103 A CB -0.787 18.439 19.000 0.376 0.000 0.818 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 F N 0.072 119.753 119.950 -0.447 0.000 2.146 104 F HA -0.145 4.376 4.527 -0.011 0.000 0.298 104 F C 2.250 177.764 175.800 -0.477 0.000 1.096 104 F CA 1.511 58.939 58.000 -0.954 0.000 1.275 104 F CB -0.254 38.291 39.000 -0.758 0.000 1.008 104 F HN 0.080 nan 8.300 nan 0.000 0.480 105 M N 0.211 119.621 119.600 -0.318 0.000 2.108 105 M HA -0.223 4.251 4.480 -0.009 0.000 0.261 105 M C 2.083 178.211 176.300 -0.286 0.000 1.066 105 M CA 1.662 56.772 55.300 -0.317 0.000 1.107 105 M CB -1.327 31.174 32.600 -0.166 0.000 1.356 105 M HN 0.256 nan 8.290 nan 0.000 0.406 106 E N -0.093 119.990 120.200 -0.195 0.000 2.106 106 E HA -0.107 4.237 4.350 -0.009 0.000 0.192 106 E C 2.071 178.577 176.600 -0.157 0.000 0.984 106 E CA 1.156 57.478 56.400 -0.129 0.000 0.806 106 E CB -0.104 29.567 29.700 -0.049 0.000 0.750 106 E HN 0.505 nan 8.360 nan 0.000 0.458 107 A N 1.220 123.900 122.820 -0.233 0.000 1.902 107 A HA -0.157 4.158 4.320 -0.009 0.000 0.217 107 A C 2.186 179.601 177.584 -0.281 0.000 1.181 107 A CA 1.016 52.933 52.037 -0.201 0.000 0.623 107 A CB -0.625 18.231 19.000 -0.239 0.000 0.818 107 A HN 0.127 nan 8.150 nan 0.000 0.443 108 L N -0.380 120.543 121.223 -0.500 0.000 2.046 108 L HA -0.168 4.166 4.340 -0.009 0.000 0.208 108 L C 2.787 179.515 176.870 -0.238 0.000 1.077 108 L CA 1.505 56.083 54.840 -0.437 0.000 0.747 108 L CB -0.453 41.250 42.059 -0.594 0.000 0.896 108 L HN 0.316 nan 8.230 nan 0.000 0.432 109 S N -0.140 115.436 115.700 -0.205 0.000 2.419 109 S HA -0.105 4.360 4.470 -0.009 0.000 0.233 109 S C 1.931 176.478 174.600 -0.089 0.000 1.016 109 S CA 1.098 59.222 58.200 -0.127 0.000 0.974 109 S CB -0.183 62.952 63.200 -0.108 0.000 0.786 109 S HN 0.493 nan 8.310 nan 0.000 0.492 110 A N 0.128 122.895 122.820 -0.088 0.000 2.238 110 A HA 0.511 4.825 4.320 -0.009 0.000 0.208 110 A C 1.567 179.128 177.584 -0.038 0.000 1.177 110 A CA 0.788 52.796 52.037 -0.048 0.000 0.804 110 A CB -0.463 18.520 19.000 -0.028 0.000 0.823 110 A HN 0.797 nan 8.150 nan 0.000 0.482 111 G N -2.273 106.492 108.800 -0.059 0.000 2.168 111 G HA2 0.179 4.134 3.960 -0.009 0.000 0.197 111 G HA3 0.179 4.134 3.960 -0.009 0.000 0.197 111 G C 0.424 175.307 174.900 -0.027 0.000 0.997 111 G CA 0.075 45.154 45.100 -0.035 0.000 0.658 111 G HN 1.431 nan 8.290 nan 0.000 0.513 112 A N -0.155 122.630 122.820 -0.058 0.000 2.406 112 A HA 0.543 4.858 4.320 -0.009 0.000 0.243 112 A C 0.297 177.870 177.584 -0.018 0.000 1.082 112 A CA 0.910 52.934 52.037 -0.021 0.000 0.786 112 A CB 0.284 19.259 19.000 -0.042 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.495 113 D N 0.091 120.535 120.400 0.073 0.000 2.264 113 D HA 0.361 4.995 4.640 -0.009 0.000 0.249 113 D C 1.045 177.416 176.300 0.118 0.000 1.070 113 D CA -0.334 53.734 54.000 0.114 0.000 0.912 113 D CB 1.176 42.082 40.800 0.177 0.000 1.193 113 D HN 0.088 nan 8.370 nan 0.000 0.427 114 V N 2.353 122.265 119.914 -0.003 0.000 2.568 114 V HA -0.227 3.888 4.120 -0.009 0.000 0.253 114 V C 2.179 178.295 176.094 0.037 0.000 1.072 114 V CA 1.985 64.265 62.300 -0.033 0.000 1.084 114 V CB -0.918 30.572 31.823 -0.556 0.000 0.676 114 V HN 0.745 nan 8.190 nan 0.000 0.469 115 S N -0.766 114.951 115.700 0.029 0.000 2.547 115 S HA -0.078 4.386 4.470 -0.009 0.000 0.235 115 S C 1.632 176.280 174.600 0.080 0.000 0.980 115 S CA 0.879 59.122 58.200 0.072 0.000 0.941 115 S CB -0.306 62.993 63.200 0.164 0.000 0.763 115 S HN 0.456 nan 8.310 nan 0.000 0.532 116 M N 0.707 120.417 119.600 0.182 0.000 2.556 116 M HA 0.329 4.804 4.480 -0.009 0.000 0.245 116 M C 1.752 178.080 176.300 0.048 0.000 1.128 116 M CA 0.091 55.527 55.300 0.226 0.000 1.069 116 M CB -0.998 31.867 32.600 0.441 0.000 1.469 116 M HN 0.427 nan 8.290 nan 0.000 0.494 117 I N 0.754 121.103 120.570 -0.369 0.000 2.181 117 I HA -0.287 3.877 4.170 -0.009 0.000 0.247 117 I C 2.088 177.963 176.117 -0.403 0.000 1.081 117 I CA 1.819 62.484 61.300 -1.058 0.000 1.340 117 I CB -0.211 37.375 38.000 -0.691 0.000 1.036 117 I HN 0.332 nan 8.210 nan 0.000 0.417 118 G N -0.463 108.229 108.800 -0.180 0.000 2.432 118 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.219 118 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.219 118 G C 1.440 176.297 174.900 -0.073 0.000 1.135 118 G CA 0.282 45.320 45.100 -0.103 0.000 0.767 118 G HN 0.396 nan 8.290 nan 0.000 0.550 119 Q N -0.386 119.389 119.800 -0.041 0.000 2.364 119 Q HA 0.010 4.344 4.340 -0.009 0.000 0.209 119 Q C 1.328 177.175 176.000 -0.256 0.000 0.977 119 Q CA 0.642 56.371 55.803 -0.124 0.000 0.885 119 Q CB -0.181 28.488 28.738 -0.116 0.000 0.941 119 Q HN 0.632 nan 8.270 nan 0.000 0.464 120 F N -0.795 119.067 119.950 -0.146 0.000 2.641 120 F HA 0.287 4.808 4.527 -0.009 0.000 0.302 120 F C 1.482 177.234 175.800 -0.080 0.000 1.098 120 F CA 0.287 58.231 58.000 -0.094 0.000 1.318 120 F CB 0.347 39.294 39.000 -0.090 0.000 1.035 120 F HN 0.100 nan 8.300 nan 0.000 0.551 121 G N 0.757 109.572 108.800 0.025 0.000 2.166 121 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.260 121 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.260 121 G C 0.595 175.527 174.900 0.054 0.000 0.986 121 G CA 0.647 45.755 45.100 0.014 0.000 0.683 121 G HN 0.668 nan 8.290 nan 0.000 0.527 122 V N -2.619 117.335 119.914 0.067 0.000 2.854 122 V HA 0.732 4.846 4.120 -0.009 0.000 0.366 122 V C 1.716 177.896 176.094 0.143 0.000 1.322 122 V CA 0.849 63.258 62.300 0.181 0.000 1.243 122 V CB 0.092 32.061 31.823 0.243 0.000 1.337 122 V HN 0.751 nan 8.190 nan 0.000 0.585 123 G N 0.592 109.409 108.800 0.028 0.000 2.448 123 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.219 123 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.219 123 G C 1.064 175.973 174.900 0.014 0.000 1.127 123 G CA 1.191 46.284 45.100 -0.012 0.000 0.766 123 G HN 0.637 nan 8.290 nan 0.000 0.552 124 F N 1.376 121.228 119.950 -0.162 0.000 2.087 124 F HA -0.203 4.320 4.527 -0.007 0.000 0.299 124 F C 2.247 177.887 175.800 -0.267 0.000 1.100 124 F CA 1.348 59.167 58.000 -0.302 0.000 1.226 124 F CB -0.434 38.231 39.000 -0.557 0.000 0.983 124 F HN 0.257 nan 8.300 nan 0.000 0.479 125 Y N 0.609 120.883 120.300 -0.044 0.000 2.651 125 Y HA -0.112 4.432 4.550 -0.010 0.000 0.296 125 Y C 2.704 178.599 175.900 -0.008 0.000 1.150 125 Y CA 0.753 58.832 58.100 -0.035 0.000 1.348 125 Y CB -1.223 37.321 38.460 0.139 0.000 0.983 125 Y HN 0.232 nan 8.280 nan 0.000 0.555 126 S N 0.383 116.095 115.700 0.019 0.000 2.474 126 S HA -0.163 4.302 4.470 -0.009 0.000 0.235 126 S C 1.800 176.379 174.600 -0.035 0.000 0.997 126 S CA 0.998 59.215 58.200 0.029 0.000 0.949 126 S CB -0.947 62.264 63.200 0.020 0.000 0.766 126 S HN 0.573 nan 8.310 nan 0.000 0.517 127 L N -1.631 119.459 121.223 -0.221 0.000 2.187 127 L HA 0.248 4.582 4.340 -0.009 0.000 0.213 127 L C 1.756 178.354 176.870 -0.454 0.000 1.100 127 L CA 1.354 55.956 54.840 -0.396 0.000 0.765 127 L CB -1.536 40.156 42.059 -0.613 0.000 0.904 127 L HN 0.166 nan 8.230 nan 0.000 0.437 128 F N -0.270 119.592 119.950 -0.146 0.000 2.771 128 F HA 0.106 4.627 4.527 -0.010 0.000 0.299 128 F C 1.905 177.657 175.800 -0.079 0.000 1.177 128 F CA 0.362 58.309 58.000 -0.089 0.000 1.450 128 F CB -0.372 38.607 39.000 -0.036 0.000 1.114 128 F HN 0.087 nan 8.300 nan 0.000 0.587 129 L N -0.542 120.685 121.223 0.007 0.000 2.179 129 L HA -0.084 4.251 4.340 -0.009 0.000 0.208 129 L C 2.038 178.873 176.870 -0.058 0.000 1.096 129 L CA 0.887 55.734 54.840 0.012 0.000 0.779 129 L CB -0.208 41.870 42.059 0.032 0.000 0.922 129 L HN 0.200 nan 8.230 nan 0.000 0.443 130 V N -5.235 114.533 119.914 -0.244 0.000 3.502 130 V HA 0.539 4.654 4.120 -0.009 0.000 0.288 130 V C 0.486 176.452 176.094 -0.214 0.000 1.461 130 V CA -0.004 62.128 62.300 -0.281 0.000 1.029 130 V CB 0.173 31.601 31.823 -0.659 0.000 0.843 130 V HN 0.094 nan 8.190 nan 0.000 0.438 131 A N 1.374 124.072 122.820 -0.203 0.000 2.401 131 A HA 0.749 5.064 4.320 -0.009 0.000 0.310 131 A C -0.116 177.497 177.584 0.049 0.000 1.075 131 A CA 0.183 52.156 52.037 -0.108 0.000 0.746 131 A CB 1.673 20.541 19.000 -0.220 0.000 1.277 131 A HN 0.405 nan 8.150 nan 0.000 0.425 132 D N 0.103 120.586 120.400 0.137 0.000 2.398 132 D HA 0.224 4.859 4.640 -0.009 0.000 0.210 132 D C 0.421 176.891 176.300 0.283 0.000 1.094 132 D CA 0.080 54.221 54.000 0.234 0.000 0.839 132 D CB 0.332 41.217 40.800 0.140 0.000 0.963 132 D HN 0.486 nan 8.370 nan 0.000 0.506 133 R N -0.338 120.303 120.500 0.235 0.000 2.604 133 R HA 0.581 4.916 4.340 -0.009 0.000 0.261 133 R C -2.447 174.013 176.300 0.266 0.000 1.080 133 R CA -0.906 55.328 56.100 0.223 0.000 0.917 133 R CB 2.214 32.498 30.300 -0.026 0.000 1.252 133 R HN -0.032 nan 8.270 nan 0.000 0.456 134 V N 3.103 123.186 119.914 0.282 0.000 2.888 134 V HA 0.458 4.572 4.120 -0.009 0.000 0.309 134 V C -1.613 174.730 176.094 0.414 0.000 1.114 134 V CA -0.443 62.046 62.300 0.315 0.000 0.940 134 V CB 2.429 34.309 31.823 0.095 0.000 1.021 134 V HN 0.881 nan 8.190 nan 0.000 0.426 135 Q N 3.702 123.763 119.800 0.436 0.000 2.333 135 Q HA 0.643 4.977 4.340 -0.009 0.000 0.268 135 Q C -1.403 174.809 176.000 0.352 0.000 1.007 135 Q CA -0.578 55.467 55.803 0.403 0.000 0.810 135 Q CB 2.373 31.349 28.738 0.397 0.000 1.264 135 Q HN 0.671 nan 8.270 nan 0.000 0.452 136 V N 5.406 125.572 119.914 0.420 0.000 2.328 136 V HA 0.375 4.489 4.120 -0.009 0.000 0.278 136 V C -0.225 176.008 176.094 0.233 0.000 1.021 136 V CA -0.407 62.063 62.300 0.282 0.000 0.838 136 V CB 0.833 32.773 31.823 0.196 0.000 0.999 136 V HN 0.671 nan 8.190 nan 0.000 0.447 137 I N 4.241 124.906 120.570 0.158 0.000 2.312 137 I HA 0.484 4.648 4.170 -0.009 0.000 0.290 137 I C 0.285 176.455 176.117 0.089 0.000 1.008 137 I CA 0.317 61.697 61.300 0.135 0.000 1.226 137 I CB 1.477 39.542 38.000 0.108 0.000 1.371 137 I HN 0.586 nan 8.210 nan 0.000 0.468 138 S N 5.320 121.080 115.700 0.100 0.000 2.548 138 S HA 0.663 5.127 4.470 -0.009 0.000 0.286 138 S C -0.964 173.681 174.600 0.075 0.000 1.098 138 S CA -0.685 57.547 58.200 0.054 0.000 0.930 138 S CB 1.584 64.790 63.200 0.010 0.000 1.070 138 S HN 0.517 nan 8.310 nan 0.000 0.480 139 K N 1.982 122.404 120.400 0.037 0.000 2.640 139 K HA 0.515 4.830 4.320 -0.009 0.000 0.245 139 K C -0.898 175.712 176.600 0.016 0.000 0.962 139 K CA -0.254 56.059 56.287 0.043 0.000 0.896 139 K CB 1.476 33.995 32.500 0.030 0.000 1.147 139 K HN 0.461 nan 8.250 nan 0.000 0.445 140 S N 2.971 118.687 115.700 0.026 0.000 2.617 140 S HA 0.313 4.778 4.470 -0.009 0.000 0.283 140 S C 0.578 175.185 174.600 0.012 0.000 1.189 140 S CA -0.588 57.614 58.200 0.003 0.000 1.036 140 S CB 0.698 63.895 63.200 -0.005 0.000 1.014 140 S HN 0.641 nan 8.310 nan 0.000 0.522 141 N N 2.344 121.044 118.700 0.001 0.000 2.443 141 N HA -0.048 4.686 4.740 -0.009 0.000 0.184 141 N C 0.254 175.771 175.510 0.013 0.000 1.037 141 N CA 0.844 53.897 53.050 0.006 0.000 0.896 141 N CB -0.135 38.351 38.487 -0.002 0.000 0.959 141 N HN 0.613 nan 8.380 nan 0.000 0.442 142 D N -0.183 120.224 120.400 0.012 0.000 2.328 142 D HA 0.070 4.705 4.640 -0.009 0.000 0.221 142 D C -0.122 176.197 176.300 0.032 0.000 1.072 142 D CA 0.418 54.427 54.000 0.015 0.000 0.850 142 D CB 0.551 41.353 40.800 0.003 0.000 0.922 142 D HN 0.152 nan 8.370 nan 0.000 0.516 143 D N -0.474 119.959 120.400 0.054 0.000 2.692 143 D HA 0.110 4.745 4.640 -0.009 0.000 0.303 143 D C -0.642 175.738 176.300 0.133 0.000 1.278 143 D CA -0.429 53.633 54.000 0.103 0.000 0.852 143 D CB 1.473 42.337 40.800 0.106 0.000 1.375 143 D HN -0.352 nan 8.370 nan 0.000 0.453 144 E N 0.237 120.561 120.200 0.207 0.000 2.342 144 E HA 0.147 4.492 4.350 -0.009 0.000 0.257 144 E C -0.249 176.435 176.600 0.141 0.000 1.150 144 E CA -0.375 56.093 56.400 0.114 0.000 0.926 144 E CB 0.485 30.196 29.700 0.018 0.000 1.074 144 E HN 0.345 nan 8.360 nan 0.000 0.449 145 Q N 0.897 120.702 119.800 0.009 0.000 2.297 145 Q HA 0.116 4.450 4.340 -0.009 0.000 0.267 145 Q C -1.411 174.546 176.000 -0.070 0.000 1.006 145 Q CA 0.244 56.065 55.803 0.029 0.000 0.896 145 Q CB 0.253 28.993 28.738 0.002 0.000 1.186 145 Q HN 0.339 nan 8.270 nan 0.000 0.392 146 Y N 2.744 123.080 120.300 0.060 0.000 2.598 146 Y HA 0.551 5.095 4.550 -0.010 0.000 0.340 146 Y C -0.337 175.632 175.900 0.115 0.000 1.038 146 Y CA -0.934 57.218 58.100 0.088 0.000 1.100 146 Y CB 1.679 40.197 38.460 0.097 0.000 1.281 146 Y HN 0.490 nan 8.280 nan 0.000 0.488 147 I N 1.215 121.977 120.570 0.320 0.000 2.418 147 I HA 0.180 4.344 4.170 -0.009 0.000 0.287 147 I C -1.413 174.921 176.117 0.361 0.000 1.008 147 I CA -0.537 60.932 61.300 0.282 0.000 1.104 147 I CB 1.376 39.492 38.000 0.194 0.000 1.264 147 I HN 0.548 nan 8.210 nan 0.000 0.438 148 W N 7.369 128.770 121.300 0.169 0.000 2.478 148 W HA 0.555 5.209 4.660 -0.011 0.000 0.318 148 W C -0.541 176.100 176.519 0.204 0.000 1.062 148 W CA -0.222 57.227 57.345 0.173 0.000 1.210 148 W CB 1.239 30.744 29.460 0.076 0.000 1.325 148 W HN 0.453 nan 8.180 nan 0.000 0.496 149 E N 4.243 124.354 120.200 -0.147 0.000 2.331 149 E HA 0.550 4.894 4.350 -0.009 0.000 0.275 149 E C -1.707 174.707 176.600 -0.311 0.000 0.895 149 E CA -0.637 55.717 56.400 -0.077 0.000 0.753 149 E CB 2.108 31.827 29.700 0.033 0.000 1.216 149 E HN 0.256 nan 8.360 nan 0.000 0.434 150 S N 2.012 117.686 115.700 -0.043 0.000 2.537 150 S HA 0.344 4.808 4.470 -0.009 0.000 0.270 150 S C -1.240 173.537 174.600 0.295 0.000 1.142 150 S CA -0.634 57.637 58.200 0.118 0.000 0.870 150 S CB 0.811 64.181 63.200 0.284 0.000 1.112 150 S HN 0.651 nan 8.310 nan 0.000 0.466 151 N N 2.018 120.849 118.700 0.219 0.000 2.291 151 N HA 0.459 5.193 4.740 -0.009 0.000 0.244 151 N C 0.240 175.805 175.510 0.091 0.000 1.216 151 N CA 0.212 53.381 53.050 0.198 0.000 0.879 151 N CB 0.896 39.430 38.487 0.079 0.000 1.167 151 N HN 1.259 nan 8.380 nan 0.000 0.515 152 A N -1.016 121.804 122.820 0.001 0.000 2.925 152 A HA -0.079 4.235 4.320 -0.009 0.000 0.265 152 A C 1.244 178.776 177.584 -0.088 0.000 1.419 152 A CA 0.863 52.743 52.037 -0.261 0.000 0.807 152 A CB -1.993 16.667 19.000 -0.567 0.000 1.043 152 A HN 0.703 nan 8.150 nan 0.000 0.600 153 G N -1.817 107.012 108.800 0.048 0.000 3.448 153 G HA2 0.538 4.492 3.960 -0.009 0.000 0.261 153 G HA3 0.538 4.492 3.960 -0.009 0.000 0.261 153 G C 1.673 176.633 174.900 0.100 0.000 1.173 153 G CA 1.365 46.494 45.100 0.049 0.000 0.835 153 G HN 2.297 nan 8.290 nan 0.000 0.534 154 G N -0.381 108.531 108.800 0.186 0.000 2.225 154 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.254 154 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.254 154 G C 0.545 175.708 174.900 0.438 0.000 0.988 154 G CA 0.780 46.047 45.100 0.277 0.000 0.625 154 G HN 1.658 nan 8.290 nan 0.000 0.527 155 S N -0.516 115.383 115.700 0.332 0.000 2.661 155 S HA 0.922 5.387 4.470 -0.009 0.000 0.285 155 S C -0.707 173.892 174.600 -0.001 0.000 1.138 155 S CA -0.308 57.909 58.200 0.028 0.000 0.855 155 S CB 2.574 65.714 63.200 -0.100 0.000 1.136 155 S HN 1.717 nan 8.310 nan 0.000 0.484 156 F N -1.302 118.438 119.950 -0.350 0.000 2.645 156 F HA 0.863 5.385 4.527 -0.010 0.000 0.310 156 F C -0.561 175.034 175.800 -0.342 0.000 1.102 156 F CA -0.717 56.980 58.000 -0.505 0.000 0.952 156 F CB 1.316 39.697 39.000 -1.032 0.000 1.326 156 F HN 0.820 nan 8.300 nan 0.000 0.456 157 T N -0.400 114.062 114.554 -0.152 0.000 2.912 157 T HA 0.818 5.162 4.350 -0.009 0.000 0.288 157 T C -1.392 173.352 174.700 0.074 0.000 1.030 157 T CA -0.834 61.239 62.100 -0.045 0.000 1.020 157 T CB 1.701 70.541 68.868 -0.048 0.000 1.056 157 T HN 0.747 nan 8.240 nan 0.000 0.480 158 V N 2.474 122.514 119.914 0.210 0.000 2.483 158 V HA 0.633 4.748 4.120 -0.009 0.000 0.297 158 V C -0.251 176.023 176.094 0.300 0.000 1.027 158 V CA -0.591 61.897 62.300 0.312 0.000 0.855 158 V CB 1.759 33.809 31.823 0.379 0.000 0.995 158 V HN 1.207 nan 8.190 nan 0.000 0.424 159 T N 5.071 119.811 114.554 0.311 0.000 2.893 159 T HA 0.502 4.846 4.350 -0.009 0.000 0.293 159 T C -0.635 174.150 174.700 0.141 0.000 1.027 159 T CA -0.537 61.695 62.100 0.220 0.000 0.988 159 T CB 1.917 70.853 68.868 0.115 0.000 1.043 159 T HN 0.432 nan 8.240 nan 0.000 0.461 160 L N 3.448 124.638 121.223 -0.055 0.000 2.500 160 L HA 0.193 4.528 4.340 -0.009 0.000 0.272 160 L C 0.323 177.060 176.870 -0.221 0.000 1.149 160 L CA -0.015 54.555 54.840 -0.451 0.000 0.897 160 L CB -0.034 41.825 42.059 -0.333 0.000 1.178 160 L HN 0.561 nan 8.230 nan 0.000 0.473 161 D N 3.927 124.192 120.400 -0.225 0.000 2.412 161 D HA -0.030 4.605 4.640 -0.009 0.000 0.257 161 D C 0.171 176.428 176.300 -0.071 0.000 1.217 161 D CA 0.394 54.345 54.000 -0.081 0.000 0.897 161 D CB 0.863 41.639 40.800 -0.039 0.000 1.132 161 D HN 0.638 nan 8.370 nan 0.000 0.493 162 E N 2.127 122.307 120.200 -0.033 0.000 2.759 162 E HA 0.076 4.420 4.350 -0.009 0.000 0.220 162 E C 0.818 177.417 176.600 -0.002 0.000 0.974 162 E CA -0.083 56.303 56.400 -0.024 0.000 1.148 162 E CB 0.565 30.250 29.700 -0.026 0.000 1.059 162 E HN 0.343 nan 8.360 nan 0.000 0.493 163 V N -3.143 116.777 119.914 0.010 0.000 3.480 163 V HA 0.443 4.558 4.120 -0.009 0.000 0.263 163 V C 0.501 176.612 176.094 0.029 0.000 1.442 163 V CA -0.457 61.856 62.300 0.022 0.000 1.053 163 V CB 0.186 32.028 31.823 0.032 0.000 0.846 163 V HN -0.040 nan 8.190 nan 0.000 0.440 164 N N 2.092 120.811 118.700 0.032 0.000 2.476 164 N HA 0.264 4.999 4.740 -0.009 0.000 0.275 164 N C -0.282 175.245 175.510 0.028 0.000 1.190 164 N CA -0.266 52.806 53.050 0.038 0.000 0.977 164 N CB 1.353 39.871 38.487 0.051 0.000 1.200 164 N HN 0.621 nan 8.380 nan 0.000 0.515 165 E N 1.183 121.402 120.200 0.031 0.000 2.376 165 E HA -0.046 4.299 4.350 -0.009 0.000 0.266 165 E C -0.470 176.147 176.600 0.027 0.000 1.009 165 E CA -0.383 56.033 56.400 0.027 0.000 0.902 165 E CB 0.564 30.281 29.700 0.029 0.000 0.972 165 E HN 0.133 nan 8.360 nan 0.000 0.439 166 R N 4.798 125.311 120.500 0.022 0.000 2.296 166 R HA 0.197 4.532 4.340 -0.009 0.000 0.323 166 R C 0.142 176.459 176.300 0.028 0.000 1.067 166 R CA -0.159 55.953 56.100 0.021 0.000 0.946 166 R CB -0.448 29.860 30.300 0.013 0.000 0.991 166 R HN 0.527 nan 8.270 nan 0.000 0.448 167 I N -1.321 119.269 120.570 0.032 0.000 2.499 167 I HA 0.387 4.552 4.170 -0.009 0.000 0.296 167 I C 1.316 177.451 176.117 0.031 0.000 0.992 167 I CA -0.539 60.785 61.300 0.039 0.000 1.297 167 I CB 1.538 39.562 38.000 0.040 0.000 1.410 167 I HN 0.461 nan 8.210 nan 0.000 0.507 168 G N 4.474 113.296 108.800 0.037 0.000 2.421 168 G HA2 -0.098 3.856 3.960 -0.009 0.000 0.216 168 G HA3 -0.098 3.856 3.960 -0.009 0.000 0.216 168 G C 0.741 175.647 174.900 0.010 0.000 1.171 168 G CA 0.440 45.556 45.100 0.027 0.000 0.775 168 G HN 0.797 nan 8.290 nan 0.000 0.543 169 R N -1.924 118.572 120.500 -0.006 0.000 2.644 169 R HA 0.502 4.836 4.340 -0.009 0.000 0.257 169 R C -0.458 175.799 176.300 -0.071 0.000 1.082 169 R CA 0.288 56.370 56.100 -0.031 0.000 0.927 169 R CB 0.717 30.994 30.300 -0.038 0.000 1.258 169 R HN 0.849 nan 8.270 nan 0.000 0.459 170 G N 0.827 109.584 108.800 -0.072 0.000 2.270 170 G HA2 0.067 4.021 3.960 -0.009 0.000 0.268 170 G HA3 0.067 4.021 3.960 -0.009 0.000 0.268 170 G C -1.557 173.300 174.900 -0.072 0.000 1.312 170 G CA -0.360 44.676 45.100 -0.108 0.000 1.050 170 G HN 0.596 nan 8.290 nan 0.000 0.474 171 T N 0.151 114.657 114.554 -0.081 0.000 2.933 171 T HA 0.662 5.006 4.350 -0.009 0.000 0.305 171 T C -0.630 174.056 174.700 -0.025 0.000 1.092 171 T CA -0.349 61.722 62.100 -0.048 0.000 1.008 171 T CB 1.653 70.475 68.868 -0.076 0.000 1.102 171 T HN 0.665 nan 8.240 nan 0.000 0.469 172 I N 2.761 123.340 120.570 0.014 0.000 2.436 172 I HA 0.399 4.564 4.170 -0.009 0.000 0.289 172 I C -1.213 174.938 176.117 0.057 0.000 1.010 172 I CA -0.943 60.377 61.300 0.033 0.000 1.098 172 I CB 1.787 39.814 38.000 0.046 0.000 1.266 172 I HN 0.294 nan 8.210 nan 0.000 0.434 173 L N 6.768 128.023 121.223 0.054 0.000 2.262 173 L HA 0.409 4.743 4.340 -0.009 0.000 0.288 173 L C 0.170 177.067 176.870 0.046 0.000 1.035 173 L CA -0.061 54.827 54.840 0.080 0.000 0.820 173 L CB 0.937 43.044 42.059 0.079 0.000 1.204 173 L HN 0.464 nan 8.230 nan 0.000 0.424 174 R N 5.039 125.574 120.500 0.058 0.000 2.233 174 R HA 0.513 4.848 4.340 -0.009 0.000 0.334 174 R C -1.315 174.939 176.300 -0.077 0.000 1.037 174 R CA -0.492 55.583 56.100 -0.041 0.000 0.920 174 R CB 0.359 30.642 30.300 -0.027 0.000 1.137 174 R HN 0.575 nan 8.270 nan 0.000 0.492 175 L N 5.376 126.509 121.223 -0.150 0.000 2.276 175 L HA 0.391 4.726 4.340 -0.009 0.000 0.286 175 L C -0.622 176.111 176.870 -0.230 0.000 1.061 175 L CA -0.638 54.126 54.840 -0.128 0.000 0.807 175 L CB 0.887 42.856 42.059 -0.151 0.000 1.177 175 L HN 0.538 nan 8.230 nan 0.000 0.429 176 F N 3.864 123.789 119.950 -0.041 0.000 2.334 176 F HA 0.346 4.866 4.527 -0.011 0.000 0.365 176 F C 0.497 176.278 175.800 -0.032 0.000 1.124 176 F CA -0.476 57.517 58.000 -0.011 0.000 1.166 176 F CB 0.347 39.358 39.000 0.017 0.000 1.355 176 F HN 0.270 nan 8.300 nan 0.000 0.532 177 L N 3.430 124.682 121.223 0.049 0.000 2.483 177 L HA 0.081 4.415 4.340 -0.009 0.000 0.276 177 L C 0.641 177.546 176.870 0.059 0.000 1.213 177 L CA -0.181 54.670 54.840 0.018 0.000 0.843 177 L CB 0.282 42.349 42.059 0.014 0.000 1.107 177 L HN 0.488 nan 8.230 nan 0.000 0.487 178 K N 1.389 121.814 120.400 0.042 0.000 2.295 178 K HA 0.005 4.320 4.320 -0.009 0.000 0.270 178 K C 0.463 177.096 176.600 0.055 0.000 1.011 178 K CA -0.634 55.687 56.287 0.055 0.000 0.953 178 K CB 0.641 33.171 32.500 0.050 0.000 0.956 178 K HN 0.445 nan 8.250 nan 0.000 0.477 179 D N 1.667 122.098 120.400 0.052 0.000 2.203 179 D HA -0.177 4.457 4.640 -0.009 0.000 0.199 179 D C 0.887 177.210 176.300 0.039 0.000 0.997 179 D CA 1.445 55.472 54.000 0.044 0.000 0.863 179 D CB -0.016 40.807 40.800 0.038 0.000 0.928 179 D HN 0.602 nan 8.370 nan 0.000 0.458 180 D N -0.588 119.838 120.400 0.043 0.000 2.395 180 D HA -0.034 4.600 4.640 -0.009 0.000 0.226 180 D C 0.408 176.741 176.300 0.055 0.000 1.146 180 D CA 0.082 54.107 54.000 0.040 0.000 0.830 180 D CB 0.114 40.938 40.800 0.040 0.000 0.958 180 D HN 0.062 nan 8.370 nan 0.000 0.501 181 Q N 0.409 120.251 119.800 0.071 0.000 2.115 181 Q HA 0.260 4.594 4.340 -0.009 0.000 0.249 181 Q C 1.535 177.608 176.000 0.122 0.000 0.830 181 Q CA -0.118 55.765 55.803 0.133 0.000 1.104 181 Q CB 1.008 29.845 28.738 0.166 0.000 1.207 181 Q HN 0.343 nan 8.270 nan 0.000 0.464 182 L N 0.635 121.882 121.223 0.041 0.000 2.551 182 L HA -0.100 4.234 4.340 -0.009 0.000 0.228 182 L C 2.120 178.972 176.870 -0.031 0.000 1.153 182 L CA 0.833 55.688 54.840 0.026 0.000 0.851 182 L CB -0.237 41.831 42.059 0.015 0.000 0.959 182 L HN 0.338 nan 8.230 nan 0.000 0.451 183 E N 0.081 120.193 120.200 -0.146 0.000 2.204 183 E HA -0.253 4.092 4.350 -0.009 0.000 0.195 183 E C 1.232 177.657 176.600 -0.291 0.000 0.990 183 E CA 1.327 57.568 56.400 -0.265 0.000 0.821 183 E CB -0.441 29.008 29.700 -0.419 0.000 0.750 183 E HN 0.538 nan 8.360 nan 0.000 0.477 184 Y N 0.743 121.085 120.300 0.071 0.000 2.519 184 Y HA 0.146 4.703 4.550 0.011 0.000 0.311 184 Y C 1.518 177.462 175.900 0.074 0.000 1.207 184 Y CA 0.156 58.322 58.100 0.109 0.000 1.289 184 Y CB 0.124 38.700 38.460 0.194 0.000 1.059 184 Y HN 0.036 nan 8.280 nan 0.000 0.507 185 L N -0.686 120.599 121.223 0.103 0.000 2.590 185 L HA 0.134 4.469 4.340 -0.009 0.000 0.227 185 L C 0.264 177.157 176.870 0.039 0.000 1.099 185 L CA 0.189 55.070 54.840 0.068 0.000 0.872 185 L CB 0.200 42.283 42.059 0.039 0.000 1.088 185 L HN 0.064 nan 8.230 nan 0.000 0.479 186 E N 0.859 121.071 120.200 0.020 0.000 2.229 186 E HA -0.012 4.332 4.350 -0.009 0.000 0.283 186 E C 0.614 177.225 176.600 0.018 0.000 1.030 186 E CA -0.134 56.269 56.400 0.005 0.000 0.836 186 E CB 1.485 31.171 29.700 -0.024 0.000 1.068 186 E HN 0.102 nan 8.360 nan 0.000 0.401 187 E N 4.399 124.608 120.200 0.015 0.000 2.033 187 E HA -0.334 4.010 4.350 -0.009 0.000 0.199 187 E C 1.714 178.323 176.600 0.015 0.000 1.011 187 E CA 1.661 58.071 56.400 0.017 0.000 0.815 187 E CB 0.147 29.852 29.700 0.008 0.000 0.755 187 E HN 0.432 nan 8.360 nan 0.000 0.451 188 K N 0.238 120.641 120.400 0.005 0.000 2.020 188 K HA -0.283 4.031 4.320 -0.009 0.000 0.212 188 K C 2.429 179.033 176.600 0.008 0.000 1.050 188 K CA 1.959 58.247 56.287 0.002 0.000 0.929 188 K CB -0.210 32.287 32.500 -0.005 0.000 0.714 188 K HN -0.070 nan 8.250 nan 0.000 0.443 189 R N 1.159 121.660 120.500 0.002 0.000 2.083 189 R HA -0.061 4.273 4.340 -0.009 0.000 0.237 189 R C 2.098 178.435 176.300 0.063 0.000 1.137 189 R CA 1.762 57.865 56.100 0.005 0.000 0.951 189 R CB -0.665 29.600 30.300 -0.059 0.000 0.851 189 R HN 0.372 nan 8.270 nan 0.000 0.434 190 I N 0.538 121.157 120.570 0.081 0.000 2.226 190 I HA -0.302 3.862 4.170 -0.009 0.000 0.245 190 I C 2.289 178.443 176.117 0.062 0.000 1.100 190 I CA 1.566 62.932 61.300 0.110 0.000 1.374 190 I CB -0.309 37.750 38.000 0.097 0.000 1.057 190 I HN 0.199 nan 8.210 nan 0.000 0.413 191 K N 0.829 121.251 120.400 0.037 0.000 2.032 191 K HA -0.255 4.059 4.320 -0.009 0.000 0.209 191 K C 2.052 178.661 176.600 0.014 0.000 1.048 191 K CA 2.163 58.461 56.287 0.018 0.000 0.927 191 K CB -0.251 32.254 32.500 0.009 0.000 0.712 191 K HN 0.531 nan 8.250 nan 0.000 0.441 192 E N 0.666 120.877 120.200 0.019 0.000 2.077 192 E HA -0.158 4.186 4.350 -0.009 0.000 0.193 192 E C 1.895 178.507 176.600 0.019 0.000 0.989 192 E CA 1.380 57.788 56.400 0.012 0.000 0.800 192 E CB -0.372 29.337 29.700 0.015 0.000 0.746 192 E HN -0.025 nan 8.360 nan 0.000 0.452 193 V N 1.556 121.502 119.914 0.053 0.000 2.343 193 V HA -0.245 3.870 4.120 -0.009 0.000 0.247 193 V C 2.485 178.599 176.094 0.034 0.000 1.051 193 V CA 1.346 63.687 62.300 0.068 0.000 1.036 193 V CB -0.453 31.434 31.823 0.107 0.000 0.654 193 V HN 0.351 nan 8.190 nan 0.000 0.451 194 I N 0.265 120.842 120.570 0.012 0.000 2.179 194 I HA -0.214 3.951 4.170 -0.009 0.000 0.242 194 I C 2.396 178.505 176.117 -0.014 0.000 1.088 194 I CA 1.788 63.085 61.300 -0.006 0.000 1.357 194 I CB -1.143 36.850 38.000 -0.012 0.000 1.051 194 I HN 0.376 nan 8.210 nan 0.000 0.409 195 K N 0.282 120.669 120.400 -0.023 0.000 2.283 195 K HA -0.100 4.215 4.320 -0.009 0.000 0.202 195 K C 2.118 178.676 176.600 -0.070 0.000 1.048 195 K CA 0.703 56.967 56.287 -0.038 0.000 0.948 195 K CB -0.122 32.359 32.500 -0.032 0.000 0.742 195 K HN 0.279 nan 8.250 nan 0.000 0.458 196 R N -0.144 120.290 120.500 -0.110 0.000 2.189 196 R HA -0.057 4.277 4.340 -0.009 0.000 0.223 196 R C 0.949 176.931 176.300 -0.530 0.000 1.092 196 R CA 0.939 56.858 56.100 -0.302 0.000 0.989 196 R CB 0.086 30.185 30.300 -0.334 0.000 0.876 196 R HN 0.344 nan 8.270 nan 0.000 0.457 197 H N -2.627 116.472 119.070 0.049 0.000 3.480 197 H HA 0.234 4.784 4.556 -0.011 0.000 0.257 197 H C 0.343 175.765 175.328 0.157 0.000 1.196 197 H CA -0.097 56.017 56.048 0.111 0.000 1.100 197 H CB 1.161 30.988 29.762 0.108 0.000 1.683 197 H HN -0.019 nan 8.280 nan 0.000 0.702 198 S N 0.720 116.469 115.700 0.083 0.000 2.597 198 S HA -0.021 4.443 4.470 -0.009 0.000 0.224 198 S C 1.821 176.293 174.600 -0.213 0.000 0.955 198 S CA 0.019 58.128 58.200 -0.150 0.000 0.933 198 S CB 0.754 63.861 63.200 -0.154 0.000 0.788 198 S HN 0.291 nan 8.310 nan 0.000 0.488 199 E N 2.141 122.335 120.200 -0.010 0.000 2.160 199 E HA -0.189 4.156 4.350 -0.009 0.000 0.195 199 E C 1.396 178.001 176.600 0.010 0.000 0.991 199 E CA 1.449 57.853 56.400 0.008 0.000 0.810 199 E CB -0.365 29.377 29.700 0.070 0.000 0.742 199 E HN 0.729 nan 8.360 nan 0.000 0.466 200 F N -0.985 118.977 119.950 0.020 0.000 2.558 200 F HA 0.195 4.716 4.527 -0.010 0.000 0.298 200 F C 0.485 176.295 175.800 0.017 0.000 1.119 200 F CA -0.299 57.710 58.000 0.014 0.000 1.451 200 F CB -0.674 38.337 39.000 0.019 0.000 1.091 200 F HN -0.277 nan 8.300 nan 0.000 0.563 201 V N 2.450 121.899 119.914 -0.774 0.000 2.458 201 V HA 0.128 4.242 4.120 -0.009 0.000 0.287 201 V C 1.394 177.380 176.094 -0.179 0.000 1.009 201 V CA 0.464 62.486 62.300 -0.463 0.000 1.091 201 V CB -0.045 31.505 31.823 -0.455 0.000 0.960 201 V HN 0.513 nan 8.190 nan 0.000 0.476 202 A N 4.874 127.601 122.820 -0.156 0.000 2.238 202 A HA 0.219 4.533 4.320 -0.009 0.000 0.208 202 A C 0.396 177.691 177.584 -0.482 0.000 1.177 202 A CA 0.356 52.199 52.037 -0.323 0.000 0.804 202 A CB -0.193 18.555 19.000 -0.421 0.000 0.823 202 A HN 0.724 nan 8.150 nan 0.000 0.482 203 Y N -0.054 120.220 120.300 -0.043 0.000 2.487 203 Y HA 0.482 5.026 4.550 -0.010 0.000 0.337 203 Y C -2.165 173.728 175.900 -0.011 0.000 1.076 203 Y CA -2.998 55.095 58.100 -0.012 0.000 1.115 203 Y CB 0.958 39.413 38.460 -0.008 0.000 1.235 203 Y HN 0.005 nan 8.280 nan 0.000 0.468 204 P HA 0.209 nan 4.420 nan 0.000 0.271 204 P C -0.739 176.634 177.300 0.122 0.000 1.216 204 P CA 0.273 63.437 63.100 0.106 0.000 0.771 204 P CB 1.099 32.858 31.700 0.098 0.000 0.864 205 I N 3.201 123.806 120.570 0.059 0.000 2.328 205 I HA 0.211 4.376 4.170 -0.009 0.000 0.287 205 I C 0.609 176.747 176.117 0.034 0.000 1.012 205 I CA -0.494 60.837 61.300 0.051 0.000 1.195 205 I CB 1.025 39.029 38.000 0.006 0.000 1.350 205 I HN 0.214 nan 8.210 nan 0.000 0.464 206 Q N 5.203 125.030 119.800 0.045 0.000 2.243 206 Q HA 0.530 4.864 4.340 -0.009 0.000 0.252 206 Q C -1.049 174.956 176.000 0.008 0.000 0.909 206 Q CA -0.718 55.086 55.803 0.002 0.000 0.922 206 Q CB 2.526 31.232 28.738 -0.053 0.000 1.215 206 Q HN 0.402 nan 8.270 nan 0.000 0.427 207 L N 3.194 124.415 121.223 -0.003 0.000 2.325 207 L HA 0.458 4.792 4.340 -0.009 0.000 0.281 207 L C -1.482 175.385 176.870 -0.005 0.000 1.004 207 L CA -0.616 54.226 54.840 0.004 0.000 0.823 207 L CB 1.792 43.855 42.059 0.006 0.000 1.236 207 L HN 0.400 nan 8.230 nan 0.000 0.415 208 V N 6.211 126.124 119.914 -0.001 0.000 2.347 208 V HA 0.619 4.733 4.120 -0.009 0.000 0.280 208 V C -0.287 175.807 176.094 -0.000 0.000 1.021 208 V CA -0.499 61.797 62.300 -0.007 0.000 0.847 208 V CB 1.427 33.244 31.823 -0.009 0.000 0.990 208 V HN 0.560 nan 8.190 nan 0.000 0.444 209 V N 3.486 123.399 119.914 -0.003 0.000 2.876 209 V HA 0.555 4.669 4.120 -0.009 0.000 0.312 209 V C -0.021 176.071 176.094 -0.002 0.000 1.085 209 V CA -0.499 61.801 62.300 0.001 0.000 0.945 209 V CB 2.684 34.508 31.823 0.002 0.000 1.017 209 V HN 0.821 nan 8.190 nan 0.000 0.428 210 T N 3.709 118.263 114.554 -0.001 0.000 2.772 210 T HA 0.711 5.056 4.350 -0.009 0.000 0.288 210 T C -0.017 174.683 174.700 -0.001 0.000 0.994 210 T CA -0.474 61.625 62.100 -0.002 0.000 0.951 210 T CB 1.104 69.972 68.868 -0.001 0.000 0.933 210 T HN 0.942 nan 8.240 nan 0.000 0.447 211 K N 2.284 122.682 120.400 -0.002 0.000 2.316 211 K HA 0.608 4.923 4.320 -0.009 0.000 0.251 211 K C -0.339 176.260 176.600 -0.002 0.000 0.934 211 K CA -0.966 55.320 56.287 -0.002 0.000 0.802 211 K CB 0.991 33.490 32.500 -0.003 0.000 1.171 211 K HN 0.734 nan 8.250 nan 0.000 0.426 212 E N 1.085 121.284 120.200 -0.001 0.000 2.259 212 E HA 0.235 4.579 4.350 -0.009 0.000 0.281 212 E C -0.449 176.150 176.600 -0.002 0.000 1.027 212 E CA -0.813 55.587 56.400 -0.001 0.000 0.838 212 E CB 1.590 31.290 29.700 -0.001 0.000 1.066 212 E HN 0.338 nan 8.360 nan 0.000 0.401 213 V N 2.279 122.191 119.914 -0.002 0.000 2.008 213 V HA 0.314 4.429 4.120 -0.009 0.000 0.262 213 V C 0.342 176.435 176.094 -0.002 0.000 1.580 213 V CA 0.563 62.861 62.300 -0.003 0.000 1.515 213 V CB -0.982 30.840 31.823 -0.003 0.000 1.474 213 V HN 0.805 nan 8.190 nan 0.000 0.504 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 214 E CA 0.000 nan 56.400 nan 0.000 0.976 214 E CB 0.000 nan 29.700 nan 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440