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 3ag1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 0.000 177.512 177.584 -0.119 0.000 1.274 2 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 2 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 3 Y N -0.862 119.425 120.300 -0.023 0.000 2.598 3 Y HA 0.864 5.414 4.550 0.000 0.000 0.340 3 Y C -2.796 173.090 175.900 -0.022 0.000 1.038 3 Y CA -3.361 54.723 58.100 -0.027 0.000 1.100 3 Y CB -0.101 38.349 38.460 -0.017 0.000 1.281 3 Y HN 0.421 nan 8.280 nan 0.000 0.488 4 P HA 0.139 nan 4.420 nan 0.000 0.265 4 P C -0.423 176.942 177.300 0.107 0.000 1.193 4 P CA 0.366 63.514 63.100 0.080 0.000 0.765 4 P CB 0.286 32.027 31.700 0.068 0.000 0.823 5 M N -1.428 118.189 119.600 0.027 0.000 2.751 5 M HA -0.269 4.211 4.480 0.000 0.000 0.199 5 M C 0.242 176.556 176.300 0.023 0.000 0.550 5 M CA 0.777 56.093 55.300 0.026 0.000 0.640 5 M CB -1.468 31.165 32.600 0.055 0.000 2.351 5 M HN 0.513 nan 8.290 nan 0.000 0.613 6 Q N 0.819 120.562 119.800 -0.095 0.000 2.330 6 Q HA 0.185 4.525 4.340 0.000 0.000 0.279 6 Q C 0.762 176.692 176.000 -0.117 0.000 1.024 6 Q CA 0.110 55.782 55.803 -0.218 0.000 0.900 6 Q CB 0.702 29.021 28.738 -0.697 0.000 1.221 6 Q HN 0.618 nan 8.270 nan 0.000 0.396 7 L N 2.553 123.745 121.223 -0.052 0.000 2.316 7 L HA 0.324 4.664 4.340 0.000 0.000 0.207 7 L C 1.073 177.888 176.870 -0.091 0.000 1.070 7 L CA 0.530 55.345 54.840 -0.041 0.000 0.820 7 L CB 0.114 42.185 42.059 0.020 0.000 0.992 7 L HN 0.753 nan 8.230 nan 0.000 0.466 8 G N -1.222 107.527 108.800 -0.086 0.000 3.257 8 G HA2 0.429 4.389 3.960 0.000 0.000 0.205 8 G HA3 0.429 4.389 3.960 0.000 0.000 0.205 8 G C -1.075 173.724 174.900 -0.167 0.000 1.234 8 G CA -0.602 44.413 45.100 -0.142 0.000 0.918 8 G HN -0.182 nan 8.290 nan 0.000 0.602 9 F N 0.945 120.859 119.950 -0.059 0.000 2.410 9 F HA 0.274 4.801 4.527 0.000 0.000 0.334 9 F C 1.343 177.124 175.800 -0.031 0.000 1.134 9 F CA -0.251 57.703 58.000 -0.076 0.000 1.227 9 F CB 0.811 39.760 39.000 -0.086 0.000 1.194 9 F HN 0.213 nan 8.300 nan 0.000 0.571 10 Q N 1.476 121.395 119.800 0.198 0.000 2.333 10 Q HA -0.051 4.289 4.340 0.000 0.000 0.299 10 Q C -0.800 175.291 176.000 0.152 0.000 1.067 10 Q CA -0.187 55.706 55.803 0.151 0.000 0.943 10 Q CB 0.199 29.006 28.738 0.115 0.000 1.233 10 Q HN 0.422 nan 8.270 nan 0.000 0.401 11 D N 1.150 121.651 120.400 0.170 0.000 2.525 11 D HA 0.088 4.728 4.640 0.000 0.000 0.235 11 D C -0.277 176.052 176.300 0.048 0.000 1.137 11 D CA 0.312 54.379 54.000 0.111 0.000 0.868 11 D CB 0.467 41.339 40.800 0.120 0.000 1.180 11 D HN 0.563 nan 8.370 nan 0.000 0.465 12 A N 2.240 125.054 122.820 -0.009 0.000 2.445 12 A HA 0.300 4.620 4.320 0.000 0.000 0.242 12 A C 1.073 178.610 177.584 -0.078 0.000 1.075 12 A CA -0.024 51.971 52.037 -0.069 0.000 0.777 12 A CB 0.391 19.332 19.000 -0.098 0.000 1.013 12 A HN 0.566 nan 8.150 nan 0.000 0.493 13 T N 0.519 114.980 114.554 -0.154 0.000 2.959 13 T HA 0.184 4.534 4.350 0.000 0.000 0.254 13 T C 0.663 175.238 174.700 -0.209 0.000 1.003 13 T CA 0.752 62.702 62.100 -0.249 0.000 0.950 13 T CB -0.085 68.446 68.868 -0.562 0.000 1.090 13 T HN 0.971 nan 8.240 nan 0.000 0.503 14 S N 0.865 116.467 115.700 -0.163 0.000 2.566 14 S HA 0.535 5.005 4.470 0.000 0.000 0.298 14 S C -2.528 172.018 174.600 -0.089 0.000 1.083 14 S CA -1.497 56.628 58.200 -0.125 0.000 0.978 14 S CB 2.344 65.470 63.200 -0.124 0.000 1.073 14 S HN -0.226 nan 8.310 nan 0.000 0.491 15 P HA -0.080 nan 4.420 nan 0.000 0.215 15 P C 1.485 178.759 177.300 -0.043 0.000 1.153 15 P CA 0.728 63.806 63.100 -0.037 0.000 0.853 15 P CB -0.036 31.650 31.700 -0.024 0.000 0.788 16 I N -1.332 119.205 120.570 -0.056 0.000 2.163 16 I HA -0.227 3.943 4.170 0.000 0.000 0.243 16 I C 2.212 178.271 176.117 -0.095 0.000 1.085 16 I CA 1.784 63.045 61.300 -0.065 0.000 1.347 16 I CB -1.211 36.750 38.000 -0.066 0.000 1.044 16 I HN 0.033 nan 8.210 nan 0.000 0.408 17 M N 0.656 120.185 119.600 -0.120 0.000 2.202 17 M HA -0.220 4.260 4.480 0.000 0.000 0.262 17 M C 2.095 178.284 176.300 -0.184 0.000 1.063 17 M CA 1.689 56.886 55.300 -0.171 0.000 1.097 17 M CB -0.563 31.933 32.600 -0.173 0.000 1.382 17 M HN 0.190 nan 8.290 nan 0.000 0.413 18 E N -0.747 119.372 120.200 -0.135 0.000 2.106 18 E HA -0.230 4.120 4.350 0.000 0.000 0.192 18 E C 1.802 178.301 176.600 -0.169 0.000 0.984 18 E CA 1.151 57.454 56.400 -0.162 0.000 0.806 18 E CB -0.005 29.658 29.700 -0.061 0.000 0.750 18 E HN 0.438 nan 8.360 nan 0.000 0.458 19 E N 0.671 120.849 120.200 -0.037 0.000 2.118 19 E HA -0.151 4.199 4.350 0.000 0.000 0.195 19 E C 2.041 178.662 176.600 0.035 0.000 0.992 19 E CA 0.858 57.288 56.400 0.051 0.000 0.804 19 E CB -0.185 29.523 29.700 0.013 0.000 0.741 19 E HN 0.286 nan 8.360 nan 0.000 0.458 20 L N -0.311 120.878 121.223 -0.056 0.000 2.141 20 L HA -0.136 4.204 4.340 0.000 0.000 0.209 20 L C 2.365 179.209 176.870 -0.042 0.000 1.094 20 L CA 0.612 55.431 54.840 -0.034 0.000 0.763 20 L CB -0.364 41.580 42.059 -0.192 0.000 0.908 20 L HN 0.177 nan 8.230 nan 0.000 0.437 21 L N -1.006 120.098 121.223 -0.197 0.000 2.012 21 L HA -0.246 4.094 4.340 0.000 0.000 0.210 21 L C 2.789 179.653 176.870 -0.010 0.000 1.073 21 L CA 1.162 55.912 54.840 -0.149 0.000 0.748 21 L CB -0.851 41.041 42.059 -0.278 0.000 0.891 21 L HN 0.387 nan 8.230 nan 0.000 0.431 22 H N -1.337 117.809 119.070 0.126 0.000 2.395 22 H HA -0.140 4.416 4.556 0.000 0.000 0.299 22 H C 2.043 177.473 175.328 0.171 0.000 1.070 22 H CA 1.365 57.489 56.048 0.126 0.000 1.356 22 H CB -0.449 29.366 29.762 0.088 0.000 1.401 22 H HN 0.316 nan 8.280 nan 0.000 0.524 23 F N 1.430 121.480 119.950 0.166 0.000 2.134 23 F HA -0.218 4.309 4.527 0.000 0.000 0.299 23 F C 2.881 178.808 175.800 0.211 0.000 1.097 23 F CA 1.506 59.600 58.000 0.157 0.000 1.264 23 F CB -0.209 38.852 39.000 0.102 0.000 1.001 23 F HN 0.190 nan 8.300 nan 0.000 0.479 24 H N 0.038 119.101 119.070 -0.013 0.000 2.353 24 H HA -0.174 4.382 4.556 0.000 0.000 0.300 24 H C 1.599 176.894 175.328 -0.055 0.000 1.090 24 H CA 2.040 58.051 56.048 -0.061 0.000 1.327 24 H CB -0.298 29.599 29.762 0.224 0.000 1.383 24 H HN 0.269 nan 8.280 nan 0.000 0.508 25 D N -0.371 120.023 120.400 -0.010 0.000 2.104 25 D HA -0.176 4.464 4.640 0.000 0.000 0.194 25 D C 2.182 178.434 176.300 -0.081 0.000 0.994 25 D CA 1.600 55.580 54.000 -0.034 0.000 0.830 25 D CB -0.695 40.181 40.800 0.126 0.000 0.959 25 D HN 0.582 nan 8.370 nan 0.000 0.452 26 H N 0.277 119.266 119.070 -0.135 0.000 2.319 26 H HA -0.102 4.454 4.556 0.000 0.000 0.299 26 H C 1.756 176.936 175.328 -0.246 0.000 1.092 26 H CA 2.689 58.655 56.048 -0.137 0.000 1.302 26 H CB -0.311 29.401 29.762 -0.083 0.000 1.373 26 H HN -0.007 nan 8.280 nan 0.000 0.497 27 T N 0.873 115.124 114.554 -0.505 0.000 2.746 27 T HA -0.124 4.226 4.350 0.000 0.000 0.267 27 T C 1.968 176.391 174.700 -0.460 0.000 1.039 27 T CA 1.208 62.980 62.100 -0.547 0.000 1.142 27 T CB -0.388 68.126 68.868 -0.590 0.000 0.866 27 T HN 0.210 nan 8.240 nan 0.000 0.444 28 L N 0.943 121.852 121.223 -0.524 0.000 2.217 28 L HA 0.214 4.554 4.340 0.000 0.000 0.211 28 L C 2.244 178.872 176.870 -0.402 0.000 1.107 28 L CA 1.374 55.874 54.840 -0.567 0.000 0.783 28 L CB -0.700 40.959 42.059 -0.667 0.000 0.919 28 L HN 0.266 nan 8.230 nan 0.000 0.442 29 M N -1.143 118.344 119.600 -0.187 0.000 2.086 29 M HA -0.221 4.259 4.480 0.000 0.000 0.261 29 M C 2.187 178.459 176.300 -0.047 0.000 1.067 29 M CA 2.014 57.315 55.300 -0.000 0.000 1.116 29 M CB -0.203 32.385 32.600 -0.021 0.000 1.348 29 M HN 0.279 nan 8.290 nan 0.000 0.407 30 I N -0.072 120.392 120.570 -0.177 0.000 2.151 30 I HA -0.307 3.863 4.170 0.000 0.000 0.243 30 I C 2.318 178.358 176.117 -0.129 0.000 1.080 30 I CA 1.292 62.497 61.300 -0.157 0.000 1.339 30 I CB -0.603 37.261 38.000 -0.226 0.000 1.039 30 I HN 0.169 nan 8.210 nan 0.000 0.409 31 V N 0.463 120.248 119.914 -0.216 0.000 2.332 31 V HA -0.305 3.815 4.120 0.000 0.000 0.248 31 V C 2.242 178.248 176.094 -0.146 0.000 1.055 31 V CA 2.063 64.226 62.300 -0.228 0.000 1.038 31 V CB -0.677 30.925 31.823 -0.368 0.000 0.651 31 V HN 0.303 nan 8.190 nan 0.000 0.450 32 F N -1.240 118.664 119.950 -0.077 0.000 2.134 32 F HA -0.190 4.337 4.527 0.000 0.000 0.299 32 F C 2.253 178.025 175.800 -0.047 0.000 1.097 32 F CA 0.968 58.934 58.000 -0.056 0.000 1.264 32 F CB -0.273 38.693 39.000 -0.057 0.000 1.001 32 F HN 0.138 nan 8.300 nan 0.000 0.479 33 L N 0.648 121.960 121.223 0.149 0.000 1.989 33 L HA -0.239 4.101 4.340 0.000 0.000 0.211 33 L C 2.135 179.030 176.870 0.042 0.000 1.071 33 L CA 1.803 56.682 54.840 0.064 0.000 0.749 33 L CB -0.890 41.182 42.059 0.022 0.000 0.890 33 L HN 0.091 nan 8.230 nan 0.000 0.431 34 I N -1.101 119.479 120.570 0.018 0.000 2.226 34 I HA -0.297 3.873 4.170 0.000 0.000 0.245 34 I C 2.403 178.534 176.117 0.024 0.000 1.100 34 I CA 1.444 62.750 61.300 0.010 0.000 1.374 34 I CB -0.393 37.598 38.000 -0.016 0.000 1.057 34 I HN 0.362 nan 8.210 nan 0.000 0.413 35 S N -0.088 115.635 115.700 0.038 0.000 2.414 35 S HA -0.118 4.352 4.470 0.000 0.000 0.227 35 S C 2.098 176.740 174.600 0.069 0.000 1.022 35 S CA 0.811 59.038 58.200 0.046 0.000 0.958 35 S CB -0.616 62.616 63.200 0.053 0.000 0.797 35 S HN 0.538 nan 8.310 nan 0.000 0.493 36 S N 2.346 118.098 115.700 0.088 0.000 2.387 36 S HA 0.014 4.484 4.470 0.000 0.000 0.226 36 S C 1.832 176.489 174.600 0.095 0.000 1.026 36 S CA 0.814 59.064 58.200 0.084 0.000 0.972 36 S CB -0.840 62.397 63.200 0.062 0.000 0.814 36 S HN 0.377 nan 8.310 nan 0.000 0.477 37 L N 1.971 123.237 121.223 0.073 0.000 2.012 37 L HA -0.018 4.322 4.340 0.000 0.000 0.210 37 L C 2.513 179.455 176.870 0.120 0.000 1.073 37 L CA 1.611 56.504 54.840 0.089 0.000 0.748 37 L CB -0.739 41.351 42.059 0.051 0.000 0.891 37 L HN 0.231 nan 8.230 nan 0.000 0.431 38 V N -0.435 119.521 119.914 0.069 0.000 2.287 38 V HA -0.300 3.820 4.120 0.000 0.000 0.248 38 V C 2.492 178.616 176.094 0.050 0.000 1.053 38 V CA 1.879 64.204 62.300 0.042 0.000 1.027 38 V CB -0.752 31.075 31.823 0.007 0.000 0.646 38 V HN 0.517 nan 8.190 nan 0.000 0.447 39 L N -0.810 120.452 121.223 0.065 0.000 2.083 39 L HA -0.178 4.162 4.340 0.000 0.000 0.209 39 L C 2.233 179.144 176.870 0.069 0.000 1.083 39 L CA 2.064 56.937 54.840 0.056 0.000 0.752 39 L CB -0.914 41.185 42.059 0.066 0.000 0.899 39 L HN 0.480 nan 8.230 nan 0.000 0.433 40 Y N -0.201 120.102 120.300 0.004 0.000 2.133 40 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 40 Y C 2.375 178.279 175.900 0.008 0.000 1.134 40 Y CA 1.952 60.055 58.100 0.006 0.000 1.133 40 Y CB -0.266 38.199 38.460 0.008 0.000 0.987 40 Y HN 0.180 nan 8.280 nan 0.000 0.502 41 I N 0.007 120.637 120.570 0.100 0.000 2.151 41 I HA -0.385 3.785 4.170 0.000 0.000 0.243 41 I C 2.357 178.434 176.117 -0.067 0.000 1.080 41 I CA 1.817 63.128 61.300 0.018 0.000 1.339 41 I CB -0.518 37.535 38.000 0.090 0.000 1.039 41 I HN 0.272 nan 8.210 nan 0.000 0.409 42 I N 0.636 121.175 120.570 -0.050 0.000 2.163 42 I HA -0.343 3.827 4.170 0.000 0.000 0.243 42 I C 2.770 178.827 176.117 -0.099 0.000 1.085 42 I CA 2.038 63.302 61.300 -0.060 0.000 1.347 42 I CB -0.453 37.523 38.000 -0.039 0.000 1.044 42 I HN 0.358 nan 8.210 nan 0.000 0.408 43 S N 0.898 116.511 115.700 -0.145 0.000 2.402 43 S HA -0.171 4.299 4.470 0.000 0.000 0.229 43 S C 1.944 176.421 174.600 -0.205 0.000 1.021 43 S CA 0.819 58.922 58.200 -0.161 0.000 0.974 43 S CB -0.715 62.384 63.200 -0.168 0.000 0.800 43 S HN 0.373 nan 8.310 nan 0.000 0.484 44 L N 1.209 122.254 121.223 -0.297 0.000 2.056 44 L HA 0.132 4.472 4.340 0.000 0.000 0.207 44 L C 2.325 179.125 176.870 -0.116 0.000 1.078 44 L CA 1.701 56.388 54.840 -0.255 0.000 0.749 44 L CB -0.679 41.189 42.059 -0.319 0.000 0.901 44 L HN 0.228 nan 8.230 nan 0.000 0.433 45 M N -1.292 118.256 119.600 -0.086 0.000 2.460 45 M HA -0.064 4.416 4.480 0.000 0.000 0.263 45 M C 1.726 178.002 176.300 -0.040 0.000 1.071 45 M CA 1.264 56.538 55.300 -0.043 0.000 1.096 45 M CB -0.710 31.873 32.600 -0.029 0.000 1.408 45 M HN 0.289 nan 8.290 nan 0.000 0.463 46 L N -0.272 120.919 121.223 -0.055 0.000 2.693 46 L HA 0.084 4.424 4.340 0.000 0.000 0.235 46 L C 1.066 177.913 176.870 -0.039 0.000 1.127 46 L CA 0.194 55.010 54.840 -0.041 0.000 0.914 46 L CB 0.023 42.056 42.059 -0.043 0.000 1.193 46 L HN 0.268 nan 8.230 nan 0.000 0.502 47 T N -4.770 109.756 114.554 -0.047 0.000 3.266 47 T HA 0.148 4.498 4.350 0.000 0.000 0.278 47 T C 0.356 175.041 174.700 -0.026 0.000 1.010 47 T CA -0.236 61.841 62.100 -0.040 0.000 0.909 47 T CB 0.274 69.108 68.868 -0.057 0.000 1.122 47 T HN -0.019 nan 8.240 nan 0.000 0.536 48 T N 0.744 115.287 114.554 -0.017 0.000 2.893 48 T HA 0.412 4.762 4.350 0.000 0.000 0.293 48 T C 0.420 175.119 174.700 -0.001 0.000 1.027 48 T CA -0.775 61.321 62.100 -0.007 0.000 0.988 48 T CB 1.272 70.139 68.868 -0.001 0.000 1.043 48 T HN -0.156 nan 8.240 nan 0.000 0.461 49 K N 2.999 123.400 120.400 0.002 0.000 2.486 49 K HA 0.215 4.535 4.320 0.000 0.000 0.194 49 K C 0.774 177.380 176.600 0.010 0.000 1.033 49 K CA 0.210 56.500 56.287 0.005 0.000 1.004 49 K CB -0.410 32.092 32.500 0.003 0.000 0.798 49 K HN 0.566 nan 8.250 nan 0.000 0.495 50 L N 1.819 123.050 121.223 0.014 0.000 2.461 50 L HA 0.048 4.388 4.340 0.000 0.000 0.272 50 L C 0.846 177.737 176.870 0.034 0.000 1.197 50 L CA 0.092 54.945 54.840 0.022 0.000 0.836 50 L CB 0.434 42.508 42.059 0.024 0.000 1.105 50 L HN 0.116 nan 8.230 nan 0.000 0.477 51 T N -1.536 113.045 114.554 0.045 0.000 2.883 51 T HA 0.472 4.822 4.350 0.000 0.000 0.296 51 T C -0.899 173.878 174.700 0.128 0.000 1.117 51 T CA -0.752 61.389 62.100 0.069 0.000 1.006 51 T CB 1.812 70.710 68.868 0.049 0.000 1.191 51 T HN 0.787 nan 8.240 nan 0.000 0.508 52 H N 0.412 119.487 119.070 0.007 0.000 3.225 52 H HA 0.335 4.891 4.556 0.000 0.000 0.338 52 H C 0.042 175.376 175.328 0.010 0.000 1.433 52 H CA -0.391 55.662 56.048 0.008 0.000 1.648 52 H CB 0.834 30.602 29.762 0.010 0.000 2.064 52 H HN 0.893 nan 8.280 nan 0.000 0.587 53 T N 0.468 115.160 114.554 0.230 0.000 3.044 53 T HA 0.129 4.479 4.350 0.000 0.000 0.260 53 T C 0.944 175.707 174.700 0.105 0.000 1.019 53 T CA 0.235 62.395 62.100 0.101 0.000 0.921 53 T CB 0.205 69.111 68.868 0.064 0.000 1.053 53 T HN 0.414 nan 8.240 nan 0.000 0.533 54 S N 1.434 117.259 115.700 0.208 0.000 2.624 54 S HA 0.349 4.819 4.470 0.000 0.000 0.263 54 S C 0.297 174.955 174.600 0.096 0.000 1.287 54 S CA -0.491 57.796 58.200 0.145 0.000 0.990 54 S CB 0.098 63.392 63.200 0.156 0.000 0.950 54 S HN 0.242 nan 8.310 nan 0.000 0.561 55 T N 2.498 117.090 114.554 0.064 0.000 2.867 55 T HA 0.039 4.389 4.350 0.000 0.000 0.290 55 T C 0.079 174.791 174.700 0.021 0.000 1.025 55 T CA 0.889 63.008 62.100 0.031 0.000 1.146 55 T CB -0.573 68.314 68.868 0.033 0.000 1.024 55 T HN 0.511 nan 8.240 nan 0.000 0.519 56 M N 2.640 122.218 119.600 -0.036 0.000 2.472 56 M HA 0.318 4.798 4.480 0.000 0.000 0.331 56 M C -0.013 176.279 176.300 -0.014 0.000 1.170 56 M CA -0.800 54.470 55.300 -0.049 0.000 1.009 56 M CB 1.567 34.096 32.600 -0.117 0.000 1.672 56 M HN 0.461 nan 8.290 nan 0.000 0.453 57 D N 1.104 121.499 120.400 -0.009 0.000 2.316 57 D HA 0.394 5.034 4.640 0.000 0.000 0.245 57 D C 0.500 176.780 176.300 -0.033 0.000 1.171 57 D CA 0.113 54.105 54.000 -0.014 0.000 0.856 57 D CB 1.346 42.140 40.800 -0.011 0.000 1.090 57 D HN 0.650 nan 8.370 nan 0.000 0.476 58 A N 3.745 126.552 122.820 -0.022 0.000 1.855 58 A HA -0.082 4.238 4.320 0.000 0.000 0.213 58 A C 1.295 178.830 177.584 -0.082 0.000 1.195 58 A CA 0.701 52.720 52.037 -0.029 0.000 0.610 58 A CB -0.321 18.695 19.000 0.026 0.000 0.837 58 A HN 0.561 nan 8.150 nan 0.000 0.444 59 Q N 0.525 120.291 119.800 -0.057 0.000 2.381 59 Q HA 0.341 4.681 4.340 0.000 0.000 0.243 59 Q C -0.234 175.711 176.000 -0.092 0.000 1.154 59 Q CA 1.002 56.764 55.803 -0.068 0.000 0.899 59 Q CB 0.031 28.748 28.738 -0.034 0.000 1.396 59 Q HN 0.687 nan 8.270 nan 0.000 0.485 60 E N 1.040 121.152 120.200 -0.146 0.000 1.744 60 E HA -0.084 4.266 4.350 0.000 0.000 0.249 60 E C 0.570 177.025 176.600 -0.242 0.000 1.063 60 E CA 0.353 56.664 56.400 -0.149 0.000 1.656 60 E CB -0.766 28.865 29.700 -0.115 0.000 3.914 60 E HN 0.171 nan 8.360 nan 0.000 0.920 61 V N 1.777 121.480 119.914 -0.351 0.000 2.913 61 V HA -0.118 4.002 4.120 0.000 0.000 0.260 61 V C 1.511 177.013 176.094 -0.986 0.000 1.098 61 V CA 2.194 64.132 62.300 -0.604 0.000 1.121 61 V CB -0.171 31.263 31.823 -0.648 0.000 0.714 61 V HN 0.297 nan 8.190 nan 0.000 0.487 62 E N -0.646 119.120 120.200 -0.724 0.000 2.285 62 E HA -0.113 4.237 4.350 0.000 0.000 0.194 62 E C 2.130 178.553 176.600 -0.296 0.000 0.997 62 E CA 1.358 57.364 56.400 -0.657 0.000 0.845 62 E CB -0.105 29.486 29.700 -0.181 0.000 0.782 62 E HN 0.624 nan 8.360 nan 0.000 0.491 63 T N 2.278 116.700 114.554 -0.220 0.000 2.684 63 T HA -0.140 4.210 4.350 0.000 0.000 0.267 63 T C 2.038 176.695 174.700 -0.071 0.000 1.036 63 T CA 1.015 63.054 62.100 -0.102 0.000 1.148 63 T CB -0.105 68.712 68.868 -0.085 0.000 0.863 63 T HN 0.117 nan 8.240 nan 0.000 0.436 64 I N 0.874 121.362 120.570 -0.136 0.000 2.127 64 I HA -0.124 4.046 4.170 0.000 0.000 0.241 64 I C 2.291 178.476 176.117 0.113 0.000 1.075 64 I CA 1.305 62.589 61.300 -0.027 0.000 1.334 64 I CB -1.572 36.408 38.000 -0.034 0.000 1.040 64 I HN 0.565 nan 8.210 nan 0.000 0.405 65 W N 1.778 123.082 121.300 0.007 0.000 3.391 65 W HA 0.231 4.891 4.660 0.000 0.000 0.275 65 W C 1.196 177.719 176.519 0.006 0.000 1.318 65 W CA 0.008 57.357 57.345 0.007 0.000 1.665 65 W CB -1.542 27.922 29.460 0.007 0.000 1.078 65 W HN -0.126 nan 8.180 nan 0.000 0.732 66 T N 0.016 114.730 114.554 0.267 0.000 3.232 66 T HA 0.070 4.420 4.350 0.000 0.000 0.259 66 T C 1.829 176.590 174.700 0.103 0.000 0.987 66 T CA 0.544 62.746 62.100 0.171 0.000 1.096 66 T CB 0.016 68.971 68.868 0.145 0.000 1.131 66 T HN -0.108 nan 8.240 nan 0.000 0.445 67 I N 2.149 122.767 120.570 0.079 0.000 2.099 67 I HA -0.099 4.071 4.170 0.000 0.000 0.239 67 I C 2.313 178.465 176.117 0.058 0.000 1.066 67 I CA 1.402 62.735 61.300 0.055 0.000 1.324 67 I CB -1.405 36.615 38.000 0.034 0.000 1.037 67 I HN 0.212 nan 8.210 nan 0.000 0.401 68 L N 0.889 122.153 121.223 0.069 0.000 1.978 68 L HA -0.189 4.151 4.340 0.000 0.000 0.218 68 L C -0.224 176.682 176.870 0.059 0.000 1.075 68 L CA 2.697 57.577 54.840 0.065 0.000 0.767 68 L CB -2.323 39.785 42.059 0.081 0.000 0.890 68 L HN 0.169 nan 8.230 nan 0.000 0.434 69 P HA -0.141 nan 4.420 nan 0.000 0.219 69 P C 1.326 178.652 177.300 0.043 0.000 1.146 69 P CA 1.685 64.813 63.100 0.047 0.000 0.808 69 P CB -0.081 31.645 31.700 0.044 0.000 0.779 70 A N -0.506 122.343 122.820 0.049 0.000 1.872 70 A HA -0.127 4.193 4.320 0.000 0.000 0.214 70 A C 2.166 179.775 177.584 0.043 0.000 1.187 70 A CA 1.181 53.244 52.037 0.044 0.000 0.614 70 A CB -1.507 17.520 19.000 0.044 0.000 0.826 70 A HN 0.094 nan 8.150 nan 0.000 0.442 71 I N -0.276 120.319 120.570 0.042 0.000 2.264 71 I HA -0.276 3.894 4.170 0.000 0.000 0.248 71 I C 2.257 178.401 176.117 0.046 0.000 1.111 71 I CA 1.308 62.633 61.300 0.042 0.000 1.382 71 I CB -0.325 37.698 38.000 0.038 0.000 1.060 71 I HN 0.307 nan 8.210 nan 0.000 0.418 72 I N 0.321 120.914 120.570 0.039 0.000 2.252 72 I HA -0.280 3.890 4.170 0.000 0.000 0.245 72 I C 2.451 178.592 176.117 0.041 0.000 1.102 72 I CA 1.289 62.607 61.300 0.030 0.000 1.385 72 I CB -0.228 37.779 38.000 0.012 0.000 1.064 72 I HN 0.172 nan 8.210 nan 0.000 0.414 73 L N 0.415 121.664 121.223 0.043 0.000 1.990 73 L HA -0.268 4.072 4.340 0.000 0.000 0.213 73 L C 2.552 179.469 176.870 0.078 0.000 1.072 73 L CA 1.713 56.586 54.840 0.055 0.000 0.755 73 L CB -0.609 41.478 42.059 0.047 0.000 0.889 73 L HN 0.211 nan 8.230 nan 0.000 0.432 74 I N -0.734 119.878 120.570 0.070 0.000 2.194 74 I HA -0.321 3.849 4.170 0.000 0.000 0.246 74 I C 2.312 178.492 176.117 0.106 0.000 1.093 74 I CA 0.983 62.328 61.300 0.076 0.000 1.355 74 I CB -0.302 37.731 38.000 0.056 0.000 1.046 74 I HN 0.207 nan 8.210 nan 0.000 0.413 75 L N 0.096 121.389 121.223 0.117 0.000 2.191 75 L HA -0.169 4.171 4.340 0.000 0.000 0.212 75 L C 2.261 179.319 176.870 0.313 0.000 1.103 75 L CA 1.862 56.810 54.840 0.180 0.000 0.769 75 L CB -0.747 41.404 42.059 0.153 0.000 0.908 75 L HN 0.243 nan 8.230 nan 0.000 0.438 76 I N -1.573 119.148 120.570 0.252 0.000 2.585 76 I HA -0.096 4.074 4.170 0.000 0.000 0.254 76 I C 2.447 178.781 176.117 0.362 0.000 1.129 76 I CA 0.804 62.318 61.300 0.357 0.000 1.455 76 I CB -0.333 37.791 38.000 0.207 0.000 1.111 76 I HN 0.113 nan 8.210 nan 0.000 0.433 77 A N 0.812 123.756 122.820 0.207 0.000 1.897 77 A HA -0.097 4.223 4.320 0.000 0.000 0.215 77 A C 2.120 179.759 177.584 0.092 0.000 1.181 77 A CA 1.092 53.211 52.037 0.136 0.000 0.620 77 A CB -0.574 18.483 19.000 0.093 0.000 0.821 77 A HN 0.212 nan 8.150 nan 0.000 0.443 78 L N 0.375 121.655 121.223 0.095 0.000 1.956 78 L HA -0.131 4.209 4.340 0.000 0.000 0.216 78 L C -0.328 176.554 176.870 0.020 0.000 1.073 78 L CA 2.588 57.459 54.840 0.052 0.000 0.762 78 L CB -1.909 40.180 42.059 0.050 0.000 0.889 78 L HN 0.260 nan 8.230 nan 0.000 0.433 79 P HA -0.102 nan 4.420 nan 0.000 0.220 79 P C 1.981 179.122 177.300 -0.265 0.000 1.148 79 P CA 1.362 64.442 63.100 -0.033 0.000 0.803 79 P CB 0.049 31.796 31.700 0.079 0.000 0.782 80 S N -0.459 115.043 115.700 -0.329 0.000 2.348 80 S HA -0.090 4.380 4.470 0.000 0.000 0.221 80 S C 1.927 176.340 174.600 -0.311 0.000 1.033 80 S CA 0.997 58.801 58.200 -0.660 0.000 1.010 80 S CB -0.889 62.146 63.200 -0.276 0.000 0.891 80 S HN 0.011 nan 8.310 nan 0.000 0.442 81 L N 1.024 122.184 121.223 -0.104 0.000 2.072 81 L HA 0.001 4.341 4.340 0.000 0.000 0.205 81 L C 2.844 179.781 176.870 0.112 0.000 1.079 81 L CA 1.279 56.139 54.840 0.034 0.000 0.752 81 L CB -0.604 41.523 42.059 0.114 0.000 0.906 81 L HN 0.348 nan 8.230 nan 0.000 0.436 82 R N 1.069 121.589 120.500 0.033 0.000 2.112 82 R HA -0.241 4.099 4.340 0.000 0.000 0.242 82 R C 2.257 178.561 176.300 0.006 0.000 1.137 82 R CA 2.077 58.194 56.100 0.029 0.000 0.944 82 R CB -0.419 29.871 30.300 -0.017 0.000 0.857 82 R HN 0.292 nan 8.270 nan 0.000 0.435 83 I N 0.723 121.237 120.570 -0.094 0.000 2.226 83 I HA -0.285 3.885 4.170 0.000 0.000 0.245 83 I C 2.414 178.473 176.117 -0.097 0.000 1.100 83 I CA 0.668 61.901 61.300 -0.112 0.000 1.374 83 I CB -0.328 37.553 38.000 -0.198 0.000 1.057 83 I HN 0.250 nan 8.210 nan 0.000 0.413 84 L N 0.324 121.474 121.223 -0.122 0.000 2.013 84 L HA -0.286 4.054 4.340 0.000 0.000 0.212 84 L C 2.388 179.122 176.870 -0.227 0.000 1.073 84 L CA 2.140 56.870 54.840 -0.183 0.000 0.753 84 L CB -0.806 41.114 42.059 -0.233 0.000 0.890 84 L HN 0.164 nan 8.230 nan 0.000 0.432 85 Y N -1.625 118.637 120.300 -0.063 0.000 2.314 85 Y HA -0.214 4.336 4.550 0.000 0.000 0.293 85 Y C 2.588 178.462 175.900 -0.044 0.000 1.129 85 Y CA 1.681 59.753 58.100 -0.047 0.000 1.201 85 Y CB -0.254 38.181 38.460 -0.042 0.000 0.999 85 Y HN 0.234 nan 8.280 nan 0.000 0.541 86 M N -0.417 119.223 119.600 0.066 0.000 2.086 86 M HA -0.285 4.195 4.480 0.000 0.000 0.261 86 M C 1.903 178.194 176.300 -0.015 0.000 1.067 86 M CA 1.836 57.148 55.300 0.021 0.000 1.116 86 M CB -0.157 32.445 32.600 0.002 0.000 1.348 86 M HN 0.274 nan 8.290 nan 0.000 0.407 87 M N -0.572 118.999 119.600 -0.047 0.000 2.530 87 M HA -0.207 4.273 4.480 0.000 0.000 0.261 87 M C 0.880 177.144 176.300 -0.059 0.000 1.067 87 M CA 1.342 56.606 55.300 -0.059 0.000 1.071 87 M CB -0.524 32.028 32.600 -0.080 0.000 1.405 87 M HN 0.298 nan 8.290 nan 0.000 0.478 88 D N 0.013 120.377 120.400 -0.058 0.000 2.392 88 D HA 0.046 4.686 4.640 0.000 0.000 0.206 88 D C 0.123 176.420 176.300 -0.006 0.000 1.046 88 D CA 0.045 54.015 54.000 -0.050 0.000 0.865 88 D CB 0.456 41.200 40.800 -0.094 0.000 0.969 88 D HN 0.203 nan 8.370 nan 0.000 0.509 89 E N 0.560 120.768 120.200 0.014 0.000 2.502 89 E HA -0.016 4.334 4.350 0.000 0.000 0.261 89 E C 0.083 176.688 176.600 0.007 0.000 0.974 89 E CA -0.035 56.379 56.400 0.023 0.000 0.936 89 E CB 0.654 30.366 29.700 0.021 0.000 0.926 89 E HN 0.282 nan 8.360 nan 0.000 0.459 90 I N 4.226 124.802 120.570 0.010 0.000 2.919 90 I HA -0.221 3.949 4.170 0.000 0.000 0.299 90 I C 1.301 177.418 176.117 -0.001 0.000 1.221 90 I CA 0.787 62.089 61.300 0.003 0.000 1.424 90 I CB -0.114 37.889 38.000 0.004 0.000 1.358 90 I HN 0.584 nan 8.210 nan 0.000 0.551 91 N N 5.077 123.774 118.700 -0.005 0.000 2.360 91 N HA 0.015 4.755 4.740 0.000 0.000 0.211 91 N C -0.295 175.212 175.510 -0.006 0.000 1.147 91 N CA -0.281 52.764 53.050 -0.008 0.000 0.866 91 N CB 0.185 38.664 38.487 -0.014 0.000 1.206 91 N HN 0.581 nan 8.380 nan 0.000 0.478 92 N N 2.893 121.590 118.700 -0.005 0.000 2.560 92 N HA -0.075 4.665 4.740 0.000 0.000 0.296 92 N C -2.501 173.008 175.510 -0.002 0.000 1.257 92 N CA 0.521 53.570 53.050 -0.002 0.000 0.717 92 N CB -0.263 38.226 38.487 0.003 0.000 0.951 92 N HN 0.399 nan 8.380 nan 0.000 0.542 93 P HA 0.196 nan 4.420 nan 0.000 0.274 93 P C 0.295 177.600 177.300 0.008 0.000 1.237 93 P CA -0.313 62.782 63.100 -0.009 0.000 0.793 93 P CB 0.792 32.478 31.700 -0.023 0.000 0.977 94 S N -0.246 115.462 115.700 0.013 0.000 2.486 94 S HA 0.146 4.616 4.470 0.000 0.000 0.220 94 S C 0.516 175.158 174.600 0.069 0.000 1.011 94 S CA 0.191 58.418 58.200 0.045 0.000 0.921 94 S CB -0.230 62.996 63.200 0.043 0.000 0.785 94 S HN 0.408 nan 8.310 nan 0.000 0.517 95 L N 1.206 122.447 121.223 0.029 0.000 2.482 95 L HA 0.545 4.885 4.340 0.000 0.000 0.263 95 L C -1.364 175.490 176.870 -0.026 0.000 0.957 95 L CA 0.052 54.913 54.840 0.035 0.000 0.836 95 L CB 2.047 44.115 42.059 0.016 0.000 1.324 95 L HN -0.185 nan 8.230 nan 0.000 0.406 96 T N 3.672 118.198 114.554 -0.047 0.000 2.823 96 T HA 0.787 5.137 4.350 0.000 0.000 0.279 96 T C -0.978 173.643 174.700 -0.131 0.000 0.998 96 T CA -0.411 61.633 62.100 -0.093 0.000 0.994 96 T CB 1.592 70.404 68.868 -0.093 0.000 0.960 96 T HN 0.394 nan 8.240 nan 0.000 0.448 97 V N 3.469 123.255 119.914 -0.214 0.000 2.656 97 V HA 0.505 4.625 4.120 0.000 0.000 0.307 97 V C -0.345 175.562 176.094 -0.311 0.000 1.051 97 V CA -1.107 60.982 62.300 -0.351 0.000 0.893 97 V CB 2.175 33.680 31.823 -0.531 0.000 0.999 97 V HN 0.727 nan 8.190 nan 0.000 0.426 98 K N 1.438 121.670 120.400 -0.279 0.000 2.138 98 K HA 0.682 5.002 4.320 0.000 0.000 0.263 98 K C -0.455 175.960 176.600 -0.308 0.000 0.965 98 K CA -0.386 55.745 56.287 -0.260 0.000 0.868 98 K CB 1.949 34.343 32.500 -0.177 0.000 1.083 98 K HN 0.738 nan 8.250 nan 0.000 0.443 99 T N 2.651 116.953 114.554 -0.419 0.000 2.841 99 T HA 0.523 4.873 4.350 0.000 0.000 0.283 99 T C -0.960 173.556 174.700 -0.307 0.000 1.000 99 T CA -0.872 60.906 62.100 -0.537 0.000 0.977 99 T CB 0.583 68.907 68.868 -0.907 0.000 0.979 99 T HN 0.322 nan 8.240 nan 0.000 0.446 100 M N 3.728 123.183 119.600 -0.241 0.000 2.243 100 M HA 0.425 4.905 4.480 0.000 0.000 0.324 100 M C 0.698 176.778 176.300 -0.367 0.000 1.031 100 M CA -0.660 54.486 55.300 -0.256 0.000 0.949 100 M CB 1.101 33.531 32.600 -0.283 0.000 1.615 100 M HN 0.800 nan 8.290 nan 0.000 0.430 101 G N 2.752 111.252 108.800 -0.500 0.000 2.476 101 G HA2 0.546 4.506 3.960 0.000 0.000 0.269 101 G HA3 0.546 4.506 3.960 0.000 0.000 0.269 101 G C -0.574 173.505 174.900 -1.368 0.000 1.195 101 G CA -0.139 44.238 45.100 -1.205 0.000 0.843 101 G HN 0.777 nan 8.290 nan 0.000 0.545 102 H N -0.109 118.140 119.070 -1.369 0.000 3.008 102 H HA 0.242 4.798 4.556 0.000 0.000 0.354 102 H C -0.746 174.003 175.328 -0.965 0.000 1.252 102 H CA -0.596 54.858 56.048 -0.989 0.000 1.117 102 H CB 1.783 30.719 29.762 -1.377 0.000 1.857 102 H HN 0.447 nan 8.280 nan 0.000 0.547 103 Q N 1.243 120.695 119.800 -0.579 0.000 2.314 103 Q HA 0.125 4.465 4.340 0.000 0.000 0.257 103 Q C -0.662 175.021 176.000 -0.528 0.000 0.975 103 Q CA -0.017 55.145 55.803 -1.068 0.000 0.933 103 Q CB 1.279 29.058 28.738 -1.597 0.000 1.195 103 Q HN 0.345 nan 8.270 nan 0.000 0.426 104 W N 5.677 127.094 121.300 0.194 0.000 2.485 104 W HA 0.277 4.937 4.660 0.000 0.000 0.297 104 W C -0.889 175.614 176.519 -0.027 0.000 0.999 104 W CA -0.607 56.749 57.345 0.019 0.000 1.512 104 W CB 0.408 29.955 29.460 0.145 0.000 1.322 104 W HN 0.615 nan 8.180 nan 0.000 0.419 105 Y N -0.525 119.560 120.300 -0.358 0.000 2.732 105 Y HA 0.565 5.115 4.550 0.000 0.000 0.342 105 Y C -1.783 173.824 175.900 -0.488 0.000 1.203 105 Y CA -2.498 55.321 58.100 -0.469 0.000 1.092 105 Y CB 0.430 38.204 38.460 -1.143 0.000 1.345 105 Y HN 0.067 nan 8.280 nan 0.000 0.458 106 W N 1.969 123.230 121.300 -0.064 0.000 2.570 106 W HA 0.739 5.399 4.660 0.000 0.000 0.337 106 W C -0.369 176.104 176.519 -0.077 0.000 1.067 106 W CA -0.478 56.759 57.345 -0.179 0.000 1.229 106 W CB 2.235 31.631 29.460 -0.106 0.000 1.355 106 W HN 0.713 nan 8.180 nan 0.000 0.555 107 S N 1.190 116.899 115.700 0.015 0.000 2.568 107 S HA 0.710 5.180 4.470 0.000 0.000 0.302 107 S C -1.439 172.879 174.600 -0.471 0.000 1.082 107 S CA -0.812 57.371 58.200 -0.028 0.000 1.009 107 S CB 1.239 64.529 63.200 0.150 0.000 1.069 107 S HN 0.381 nan 8.310 nan 0.000 0.500 108 Y N 0.050 120.206 120.300 -0.240 0.000 2.485 108 Y HA 0.576 5.126 4.550 0.000 0.000 0.345 108 Y C 0.163 175.937 175.900 -0.210 0.000 0.998 108 Y CA -0.804 57.104 58.100 -0.321 0.000 1.059 108 Y CB 1.994 40.179 38.460 -0.460 0.000 1.234 108 Y HN 0.701 nan 8.280 nan 0.000 0.461 109 E N 2.227 122.427 120.200 0.000 0.000 2.241 109 E HA 0.327 4.677 4.350 0.000 0.000 0.263 109 E C -1.899 174.767 176.600 0.111 0.000 0.882 109 E CA -0.796 55.659 56.400 0.090 0.000 0.769 109 E CB 1.843 31.551 29.700 0.014 0.000 1.185 109 E HN 0.564 nan 8.360 nan 0.000 0.415 110 Y N 1.253 121.619 120.300 0.111 0.000 2.464 110 Y HA 0.232 4.782 4.550 0.000 0.000 0.326 110 Y C 0.776 176.705 175.900 0.048 0.000 0.969 110 Y CA -0.715 57.459 58.100 0.125 0.000 1.270 110 Y CB 1.583 40.203 38.460 0.267 0.000 1.103 110 Y HN 0.521 nan 8.280 nan 0.000 0.491 111 T N -3.296 111.314 114.554 0.092 0.000 3.288 111 T HA 0.077 4.427 4.350 0.000 0.000 0.293 111 T C 0.556 175.198 174.700 -0.098 0.000 1.008 111 T CA -0.338 61.773 62.100 0.018 0.000 0.929 111 T CB 0.064 68.942 68.868 0.017 0.000 1.152 111 T HN 0.382 nan 8.240 nan 0.000 0.517 112 D N 1.414 121.675 120.400 -0.231 0.000 2.123 112 D HA -0.047 4.593 4.640 0.000 0.000 0.196 112 D C 0.895 176.826 176.300 -0.615 0.000 0.992 112 D CA 1.698 55.386 54.000 -0.520 0.000 0.833 112 D CB 0.100 40.376 40.800 -0.873 0.000 0.954 112 D HN 0.621 nan 8.370 nan 0.000 0.455 113 Y N -0.363 119.993 120.300 0.094 0.000 2.817 113 Y HA 0.297 4.847 4.550 0.000 0.000 0.257 113 Y C 1.253 177.183 175.900 0.050 0.000 1.055 113 Y CA -0.384 57.755 58.100 0.064 0.000 1.319 113 Y CB 0.184 38.680 38.460 0.059 0.000 1.481 113 Y HN -0.305 nan 8.280 nan 0.000 0.471 114 E N 0.806 121.120 120.200 0.189 0.000 2.303 114 E HA 0.232 4.582 4.350 0.000 0.000 0.254 114 E C -1.184 175.465 176.600 0.081 0.000 0.979 114 E CA -0.515 55.953 56.400 0.113 0.000 0.843 114 E CB 1.006 30.762 29.700 0.094 0.000 1.245 114 E HN 0.056 nan 8.360 nan 0.000 0.413 115 D N 1.341 121.779 120.400 0.063 0.000 2.564 115 D HA 0.194 4.834 4.640 0.000 0.000 0.226 115 D C -0.734 175.614 176.300 0.079 0.000 1.149 115 D CA -0.329 53.711 54.000 0.066 0.000 0.994 115 D CB -0.211 40.619 40.800 0.049 0.000 1.029 115 D HN -0.006 nan 8.370 nan 0.000 0.517 116 L N 2.079 123.370 121.223 0.113 0.000 2.281 116 L HA 0.530 4.870 4.340 0.000 0.000 0.285 116 L C -0.207 176.805 176.870 0.237 0.000 1.074 116 L CA -0.141 54.776 54.840 0.129 0.000 0.817 116 L CB 0.539 42.628 42.059 0.049 0.000 1.168 116 L HN 0.206 nan 8.230 nan 0.000 0.434 117 S N 4.207 120.047 115.700 0.234 0.000 2.588 117 S HA 0.933 5.403 4.470 0.000 0.000 0.275 117 S C -0.805 173.998 174.600 0.339 0.000 1.130 117 S CA -0.644 57.695 58.200 0.231 0.000 0.855 117 S CB 1.678 64.958 63.200 0.133 0.000 1.116 117 S HN 0.848 nan 8.310 nan 0.000 0.472 118 F N -1.484 118.637 119.950 0.284 0.000 2.770 118 F HA 0.740 5.267 4.527 0.000 0.000 0.313 118 F C -1.882 174.132 175.800 0.357 0.000 1.154 118 F CA -1.009 57.154 58.000 0.272 0.000 0.923 118 F CB 0.291 39.446 39.000 0.259 0.000 1.301 118 F HN 0.428 nan 8.300 nan 0.000 0.449 119 D N 0.931 121.654 120.400 0.539 0.000 2.193 119 D HA 0.472 5.112 4.640 0.000 0.000 0.249 119 D C -1.082 175.617 176.300 0.666 0.000 1.034 119 D CA -0.222 54.065 54.000 0.479 0.000 0.902 119 D CB 1.969 42.958 40.800 0.315 0.000 1.182 119 D HN 0.637 nan 8.370 nan 0.000 0.436 120 S N 1.792 117.865 115.700 0.620 0.000 2.733 120 S HA 0.414 4.884 4.470 0.000 0.000 0.307 120 S C -1.470 173.397 174.600 0.445 0.000 1.127 120 S CA -0.598 57.982 58.200 0.632 0.000 1.097 120 S CB -0.127 63.564 63.200 0.817 0.000 1.003 120 S HN 0.252 nan 8.310 nan 0.000 0.477 121 Y N 2.792 123.307 120.300 0.359 0.000 2.457 121 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 121 Y C 0.735 176.801 175.900 0.277 0.000 1.119 121 Y CA -0.924 57.359 58.100 0.305 0.000 1.143 121 Y CB 1.423 39.990 38.460 0.178 0.000 1.230 121 Y HN 0.590 nan 8.280 nan 0.000 0.469 122 M N 3.247 123.108 119.600 0.435 0.000 2.252 122 M HA 0.070 4.550 4.480 0.000 0.000 0.329 122 M C -0.863 175.593 176.300 0.260 0.000 1.101 122 M CA 0.215 55.711 55.300 0.328 0.000 1.117 122 M CB 0.209 32.996 32.600 0.311 0.000 1.563 122 M HN 0.398 nan 8.290 nan 0.000 0.445 123 I N 6.261 126.948 120.570 0.195 0.000 2.441 123 I HA 0.269 4.439 4.170 0.000 0.000 0.287 123 I C -2.019 174.154 176.117 0.092 0.000 1.049 123 I CA -2.138 59.242 61.300 0.133 0.000 1.381 123 I CB 0.290 38.358 38.000 0.112 0.000 1.409 123 I HN 0.485 nan 8.210 nan 0.000 0.523 124 P HA 0.140 nan 4.420 nan 0.000 0.269 124 P C 0.932 178.237 177.300 0.008 0.000 1.215 124 P CA -0.079 63.027 63.100 0.010 0.000 0.780 124 P CB 0.550 32.243 31.700 -0.011 0.000 0.898 125 T N 0.065 114.611 114.554 -0.013 0.000 2.759 125 T HA -0.152 4.198 4.350 0.000 0.000 0.269 125 T C 1.705 176.402 174.700 -0.004 0.000 1.042 125 T CA 2.122 64.219 62.100 -0.005 0.000 1.140 125 T CB -0.682 68.174 68.868 -0.020 0.000 0.864 125 T HN 0.608 nan 8.240 nan 0.000 0.455 126 S N 1.273 116.965 115.700 -0.013 0.000 2.481 126 S HA 0.010 4.480 4.470 0.000 0.000 0.231 126 S C 1.441 176.040 174.600 -0.002 0.000 0.996 126 S CA 0.555 58.749 58.200 -0.010 0.000 0.942 126 S CB -0.247 62.943 63.200 -0.016 0.000 0.768 126 S HN 0.581 nan 8.310 nan 0.000 0.520 127 E N 0.563 120.766 120.200 0.004 0.000 2.476 127 E HA 0.308 4.658 4.350 0.000 0.000 0.196 127 E C -0.459 176.153 176.600 0.020 0.000 1.029 127 E CA -0.313 56.093 56.400 0.011 0.000 0.896 127 E CB 0.192 29.900 29.700 0.013 0.000 1.012 127 E HN 0.527 nan 8.360 nan 0.000 0.475 128 L N 1.935 123.170 121.223 0.021 0.000 2.426 128 L HA 0.106 4.446 4.340 0.000 0.000 0.271 128 L C 0.426 177.309 176.870 0.021 0.000 1.169 128 L CA 0.152 55.009 54.840 0.027 0.000 0.836 128 L CB 0.397 42.471 42.059 0.026 0.000 1.112 128 L HN -0.136 nan 8.230 nan 0.000 0.465 129 K N 3.837 124.251 120.400 0.024 0.000 2.218 129 K HA 0.266 4.586 4.320 0.000 0.000 0.276 129 K C -2.244 174.364 176.600 0.015 0.000 1.022 129 K CA -1.690 54.608 56.287 0.018 0.000 0.946 129 K CB 0.307 32.819 32.500 0.020 0.000 1.000 129 K HN 0.275 nan 8.250 nan 0.000 0.468 130 P HA -0.130 nan 4.420 nan 0.000 0.261 130 P C 0.684 177.987 177.300 0.005 0.000 1.165 130 P CA 0.992 64.096 63.100 0.006 0.000 0.759 130 P CB 0.359 32.062 31.700 0.004 0.000 0.772 131 G N 1.690 110.491 108.800 0.002 0.000 2.205 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 131 G C 0.106 175.005 174.900 -0.000 0.000 0.980 131 G CA -0.107 44.992 45.100 -0.002 0.000 0.632 131 G HN 0.578 nan 8.290 nan 0.000 0.533 132 E N -0.286 119.919 120.200 0.009 0.000 2.349 132 E HA 0.552 4.902 4.350 0.000 0.000 0.262 132 E C 0.179 176.780 176.600 0.002 0.000 1.088 132 E CA -0.496 55.915 56.400 0.018 0.000 0.899 132 E CB 0.970 30.694 29.700 0.040 0.000 1.044 132 E HN 0.281 nan 8.360 nan 0.000 0.420 133 L N 2.545 123.762 121.223 -0.010 0.000 2.257 133 L HA 0.306 4.646 4.340 0.000 0.000 0.290 133 L C 0.563 177.429 176.870 -0.006 0.000 1.044 133 L CA -0.433 54.376 54.840 -0.052 0.000 0.810 133 L CB 0.804 42.758 42.059 -0.175 0.000 1.193 133 L HN 0.341 nan 8.230 nan 0.000 0.425 134 R N 3.776 124.278 120.500 0.003 0.000 2.537 134 R HA 0.061 4.401 4.340 0.000 0.000 0.281 134 R C 0.755 177.088 176.300 0.054 0.000 0.988 134 R CA 0.337 56.456 56.100 0.031 0.000 1.077 134 R CB 0.208 30.523 30.300 0.025 0.000 0.932 134 R HN 0.751 nan 8.270 nan 0.000 0.409 135 L N 2.250 123.534 121.223 0.102 0.000 5.174 135 L HA -0.359 3.981 4.340 0.000 0.000 0.420 135 L C 0.830 177.799 176.870 0.165 0.000 0.973 135 L CA 0.738 55.679 54.840 0.169 0.000 1.381 135 L CB -1.320 40.855 42.059 0.194 0.000 1.819 135 L HN 0.713 nan 8.230 nan 0.000 0.645 136 L N -0.900 120.401 121.223 0.129 0.000 2.500 136 L HA 0.201 4.541 4.340 0.000 0.000 0.219 136 L C 1.233 178.298 176.870 0.325 0.000 1.057 136 L CA 0.157 55.107 54.840 0.184 0.000 0.854 136 L CB 0.172 42.221 42.059 -0.016 0.000 1.078 136 L HN 0.120 nan 8.230 nan 0.000 0.480 137 E N 1.554 121.911 120.200 0.262 0.000 2.331 137 E HA 0.239 4.589 4.350 0.000 0.000 0.272 137 E C -0.328 176.415 176.600 0.238 0.000 1.036 137 E CA -0.063 56.507 56.400 0.283 0.000 0.864 137 E CB 1.996 31.813 29.700 0.195 0.000 1.035 137 E HN -0.048 nan 8.360 nan 0.000 0.408 138 V N -0.619 119.425 119.914 0.217 0.000 3.096 138 V HA 0.247 4.367 4.120 0.000 0.000 0.319 138 V C 0.938 177.152 176.094 0.200 0.000 1.082 138 V CA -0.613 61.829 62.300 0.236 0.000 1.022 138 V CB 1.469 33.457 31.823 0.275 0.000 1.103 138 V HN 0.576 nan 8.190 nan 0.000 0.455 139 D N 0.910 121.449 120.400 0.232 0.000 2.137 139 D HA -0.052 4.588 4.640 0.000 0.000 0.202 139 D C 0.248 176.650 176.300 0.171 0.000 0.970 139 D CA 0.979 55.088 54.000 0.182 0.000 0.837 139 D CB -0.467 40.442 40.800 0.183 0.000 0.981 139 D HN 0.555 nan 8.370 nan 0.000 0.475 140 N N 0.813 119.658 118.700 0.241 0.000 2.524 140 N HA 0.253 4.993 4.740 0.000 0.000 0.261 140 N C -0.556 175.102 175.510 0.247 0.000 0.998 140 N CA -0.460 52.706 53.050 0.193 0.000 0.915 140 N CB 1.747 40.370 38.487 0.227 0.000 1.187 140 N HN 0.116 nan 8.380 nan 0.000 0.507 141 R N 0.056 120.615 120.500 0.098 0.000 2.679 141 R HA 0.313 4.653 4.340 0.000 0.000 0.269 141 R C 0.015 176.333 176.300 0.030 0.000 1.076 141 R CA -0.479 55.637 56.100 0.028 0.000 1.160 141 R CB 0.707 30.946 30.300 -0.101 0.000 1.054 141 R HN 0.140 nan 8.270 nan 0.000 0.507 142 V N 3.128 123.003 119.914 -0.066 0.000 2.338 142 V HA 0.081 4.201 4.120 0.000 0.000 0.255 142 V C 0.171 176.187 176.094 -0.129 0.000 1.082 142 V CA -0.395 61.864 62.300 -0.069 0.000 0.951 142 V CB 0.742 32.397 31.823 -0.281 0.000 1.102 142 V HN 0.415 nan 8.190 nan 0.000 0.489 143 V N 7.392 127.077 119.914 -0.382 0.000 2.530 143 V HA 0.438 4.558 4.120 0.000 0.000 0.282 143 V C 0.099 176.160 176.094 -0.055 0.000 1.048 143 V CA -0.040 61.913 62.300 -0.577 0.000 0.997 143 V CB 1.126 31.943 31.823 -1.677 0.000 0.987 143 V HN 0.638 nan 8.190 nan 0.000 0.477 144 L N 6.264 127.458 121.223 -0.047 0.000 2.424 144 L HA 0.557 4.897 4.340 0.000 0.000 0.258 144 L C -2.691 174.067 176.870 -0.186 0.000 0.995 144 L CA -2.026 52.726 54.840 -0.147 0.000 0.821 144 L CB 3.117 45.120 42.059 -0.093 0.000 1.383 144 L HN 0.375 nan 8.230 nan 0.000 0.410 145 P HA 0.138 nan 4.420 nan 0.000 0.282 145 P C -0.589 176.658 177.300 -0.088 0.000 1.262 145 P CA -0.433 62.570 63.100 -0.162 0.000 0.773 145 P CB 0.707 32.276 31.700 -0.218 0.000 0.879 146 M N 0.809 120.396 119.600 -0.023 0.000 2.240 146 M HA 0.114 4.594 4.480 0.000 0.000 0.317 146 M C 0.343 176.633 176.300 -0.016 0.000 1.087 146 M CA 0.613 55.905 55.300 -0.014 0.000 1.176 146 M CB -0.337 32.271 32.600 0.013 0.000 1.439 146 M HN 0.426 nan 8.290 nan 0.000 0.452 147 E N -0.904 119.283 120.200 -0.021 0.000 3.065 147 E HA -0.200 4.150 4.350 0.000 0.000 0.277 147 E C -0.919 175.670 176.600 -0.018 0.000 1.008 147 E CA 1.069 57.460 56.400 -0.015 0.000 0.864 147 E CB -1.335 28.366 29.700 0.001 0.000 1.439 147 E HN 0.713 nan 8.360 nan 0.000 0.445 148 M N -0.080 119.501 119.600 -0.032 0.000 2.602 148 M HA 0.280 4.760 4.480 0.000 0.000 0.312 148 M C 0.120 176.397 176.300 -0.040 0.000 1.181 148 M CA -0.597 54.684 55.300 -0.032 0.000 0.910 148 M CB 1.966 34.540 32.600 -0.044 0.000 1.723 148 M HN -0.234 nan 8.290 nan 0.000 0.459 149 T N 3.340 117.876 114.554 -0.030 0.000 2.737 149 T HA 0.513 4.863 4.350 0.000 0.000 0.296 149 T C -0.179 174.497 174.700 -0.040 0.000 0.922 149 T CA -0.018 62.063 62.100 -0.032 0.000 1.079 149 T CB -0.221 68.634 68.868 -0.022 0.000 0.892 149 T HN 0.359 nan 8.240 nan 0.000 0.514 150 I N 2.877 123.416 120.570 -0.051 0.000 2.474 150 I HA 0.446 4.616 4.170 0.000 0.000 0.294 150 I C 0.435 176.511 176.117 -0.068 0.000 1.005 150 I CA -0.959 60.302 61.300 -0.066 0.000 1.113 150 I CB 1.902 39.853 38.000 -0.083 0.000 1.289 150 I HN 0.322 nan 8.210 nan 0.000 0.436 151 R N 6.769 127.222 120.500 -0.079 0.000 2.207 151 R HA 0.462 4.802 4.340 0.000 0.000 0.334 151 R C -1.071 175.145 176.300 -0.141 0.000 1.013 151 R CA -0.656 55.390 56.100 -0.091 0.000 0.858 151 R CB 0.765 31.017 30.300 -0.079 0.000 1.094 151 R HN 0.513 nan 8.270 nan 0.000 0.457 152 M N 5.824 125.321 119.600 -0.172 0.000 2.188 152 M HA 0.327 4.807 4.480 0.000 0.000 0.357 152 M C -0.542 175.603 176.300 -0.258 0.000 1.204 152 M CA -0.588 54.540 55.300 -0.287 0.000 1.095 152 M CB 1.313 33.655 32.600 -0.430 0.000 1.604 152 M HN 0.505 nan 8.290 nan 0.000 0.464 153 L N 3.274 124.332 121.223 -0.276 0.000 2.322 153 L HA 0.689 5.029 4.340 0.000 0.000 0.281 153 L C -0.677 176.026 176.870 -0.278 0.000 1.014 153 L CA -0.894 53.814 54.840 -0.220 0.000 0.815 153 L CB 1.986 43.946 42.059 -0.166 0.000 1.247 153 L HN 0.338 nan 8.230 nan 0.000 0.421 154 V N 1.919 121.702 119.914 -0.219 0.000 2.540 154 V HA 0.707 4.827 4.120 0.000 0.000 0.302 154 V C -0.167 175.866 176.094 -0.102 0.000 1.035 154 V CA -0.257 61.921 62.300 -0.203 0.000 0.873 154 V CB 1.709 33.439 31.823 -0.155 0.000 0.992 154 V HN 0.868 nan 8.190 nan 0.000 0.428 155 S N 2.767 118.416 115.700 -0.086 0.000 2.790 155 S HA 0.834 5.304 4.470 0.000 0.000 0.292 155 S C -1.019 173.533 174.600 -0.080 0.000 1.197 155 S CA 0.041 58.201 58.200 -0.068 0.000 0.851 155 S CB 2.068 65.214 63.200 -0.090 0.000 1.217 155 S HN 1.052 nan 8.310 nan 0.000 0.526 156 S N -0.534 115.097 115.700 -0.116 0.000 2.564 156 S HA 0.530 5.000 4.470 0.000 0.000 0.274 156 S C -0.754 173.709 174.600 -0.228 0.000 1.124 156 S CA -0.454 57.632 58.200 -0.190 0.000 0.869 156 S CB 1.721 64.883 63.200 -0.064 0.000 1.105 156 S HN 0.699 nan 8.310 nan 0.000 0.472 157 E N 1.019 121.006 120.200 -0.355 0.000 2.481 157 E HA 0.127 4.477 4.350 0.000 0.000 0.198 157 E C -0.347 176.151 176.600 -0.170 0.000 1.027 157 E CA 0.321 56.577 56.400 -0.240 0.000 0.900 157 E CB 0.432 29.990 29.700 -0.237 0.000 0.993 157 E HN 0.762 nan 8.360 nan 0.000 0.482 158 D N -0.837 119.459 120.400 -0.173 0.000 2.756 158 D HA -0.007 4.633 4.640 0.000 0.000 0.148 158 D C 0.782 176.992 176.300 -0.151 0.000 1.444 158 D CA 0.012 53.928 54.000 -0.141 0.000 1.556 158 D CB -0.080 40.630 40.800 -0.151 0.000 1.646 158 D HN -0.043 nan 8.370 nan 0.000 0.205 159 V N -0.858 118.929 119.914 -0.211 0.000 3.369 159 V HA 0.620 4.740 4.120 0.000 0.000 0.301 159 V C 0.069 175.953 176.094 -0.350 0.000 1.184 159 V CA -1.271 60.870 62.300 -0.265 0.000 1.013 159 V CB 0.705 32.354 31.823 -0.289 0.000 1.230 159 V HN 0.280 nan 8.190 nan 0.000 0.464 160 L N 1.700 122.726 121.223 -0.328 0.000 2.417 160 L HA 0.530 4.870 4.340 0.000 0.000 0.268 160 L C 0.274 176.843 176.870 -0.502 0.000 1.158 160 L CA -0.107 54.565 54.840 -0.280 0.000 0.819 160 L CB 0.088 42.056 42.059 -0.151 0.000 1.112 160 L HN 0.729 nan 8.230 nan 0.000 0.458 161 H N 0.405 119.462 119.070 -0.022 0.000 2.960 161 H HA 0.540 5.096 4.556 0.000 0.000 0.303 161 H C -1.118 174.345 175.328 0.225 0.000 1.412 161 H CA -0.716 55.363 56.048 0.050 0.000 1.227 161 H CB 2.273 31.918 29.762 -0.196 0.000 1.912 161 H HN 0.477 nan 8.280 nan 0.000 0.583 162 S N -0.009 116.022 115.700 0.551 0.000 2.572 162 S HA 0.226 4.696 4.470 0.000 0.000 0.274 162 S C -1.973 172.964 174.600 0.560 0.000 1.150 162 S CA -0.657 57.820 58.200 0.461 0.000 0.944 162 S CB 0.775 64.137 63.200 0.271 0.000 1.071 162 S HN 0.487 nan 8.310 nan 0.000 0.479 163 W N 5.336 126.734 121.300 0.164 0.000 2.308 163 W HA 0.698 5.358 4.660 0.000 0.000 0.311 163 W C -0.361 176.087 176.519 -0.119 0.000 1.088 163 W CA -0.074 57.135 57.345 -0.228 0.000 1.309 163 W CB 0.773 29.957 29.460 -0.460 0.000 1.229 163 W HN 0.825 nan 8.180 nan 0.000 0.427 164 A N 4.413 126.990 122.820 -0.406 0.000 2.435 164 A HA 0.829 5.149 4.320 0.000 0.000 0.304 164 A C -1.861 175.416 177.584 -0.512 0.000 1.064 164 A CA -0.739 51.109 52.037 -0.315 0.000 0.727 164 A CB 1.859 20.801 19.000 -0.097 0.000 1.284 164 A HN 0.386 nan 8.150 nan 0.000 0.415 165 V N 3.826 123.516 119.914 -0.374 0.000 2.501 165 V HA 0.258 4.378 4.120 0.000 0.000 0.277 165 V C -2.036 173.973 176.094 -0.141 0.000 1.004 165 V CA -0.866 61.254 62.300 -0.299 0.000 0.862 165 V CB 1.499 33.099 31.823 -0.372 0.000 1.035 165 V HN 0.763 nan 8.190 nan 0.000 0.448 166 P HA -0.141 nan 4.420 nan 0.000 0.215 166 P C 1.751 179.029 177.300 -0.037 0.000 1.157 166 P CA 1.577 64.663 63.100 -0.024 0.000 0.874 166 P CB 0.264 31.980 31.700 0.026 0.000 0.790 167 S N -0.833 114.858 115.700 -0.015 0.000 2.400 167 S HA -0.123 4.347 4.470 0.000 0.000 0.232 167 S C 1.654 176.177 174.600 -0.129 0.000 1.025 167 S CA 1.172 59.351 58.200 -0.035 0.000 0.993 167 S CB -0.911 62.287 63.200 -0.004 0.000 0.808 167 S HN 0.132 nan 8.310 nan 0.000 0.478 168 L N 0.149 121.288 121.223 -0.140 0.000 2.585 168 L HA 0.320 4.660 4.340 0.000 0.000 0.226 168 L C 1.395 178.194 176.870 -0.118 0.000 1.113 168 L CA 0.339 55.087 54.840 -0.154 0.000 0.876 168 L CB -0.045 41.922 42.059 -0.153 0.000 1.072 168 L HN 0.422 nan 8.230 nan 0.000 0.468 169 G N 0.843 109.576 108.800 -0.113 0.000 2.204 169 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 169 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 169 G C -0.244 174.615 174.900 -0.068 0.000 1.062 169 G CA -0.221 44.814 45.100 -0.108 0.000 0.798 169 G HN 0.177 nan 8.290 nan 0.000 0.496 170 L N -0.662 120.527 121.223 -0.056 0.000 2.365 170 L HA 0.859 5.199 4.340 0.000 0.000 0.273 170 L C 0.070 176.936 176.870 -0.007 0.000 1.000 170 L CA -0.978 53.857 54.840 -0.009 0.000 0.819 170 L CB 2.504 44.587 42.059 0.040 0.000 1.284 170 L HN 0.187 nan 8.230 nan 0.000 0.418 171 K N 1.772 122.198 120.400 0.043 0.000 2.587 171 K HA 0.511 4.831 4.320 0.000 0.000 0.256 171 K C -1.769 174.889 176.600 0.096 0.000 0.974 171 K CA -0.267 56.059 56.287 0.065 0.000 0.855 171 K CB 2.062 34.586 32.500 0.040 0.000 1.292 171 K HN 0.610 nan 8.250 nan 0.000 0.444 172 T N 2.787 117.433 114.554 0.154 0.000 2.991 172 T HA 0.227 4.577 4.350 0.000 0.000 0.303 172 T C -1.331 173.463 174.700 0.158 0.000 1.015 172 T CA -0.740 61.434 62.100 0.122 0.000 1.007 172 T CB 1.388 70.320 68.868 0.106 0.000 1.034 172 T HN 0.481 nan 8.240 nan 0.000 0.446 173 D N 2.185 122.655 120.400 0.116 0.000 2.382 173 D HA 0.483 5.123 4.640 0.000 0.000 0.240 173 D C -0.055 176.322 176.300 0.129 0.000 1.146 173 D CA -0.045 54.035 54.000 0.133 0.000 0.897 173 D CB 0.726 41.569 40.800 0.072 0.000 1.197 173 D HN 0.660 nan 8.370 nan 0.000 0.432 174 A N 2.273 125.194 122.820 0.168 0.000 2.277 174 A HA 0.551 4.871 4.320 0.000 0.000 0.318 174 A C -0.392 177.222 177.584 0.050 0.000 1.339 174 A CA -0.564 51.559 52.037 0.144 0.000 0.875 174 A CB -0.065 19.119 19.000 0.306 0.000 1.158 174 A HN 0.482 nan 8.150 nan 0.000 0.514 175 I N 4.771 125.343 120.570 0.003 0.000 2.418 175 I HA 0.342 4.512 4.170 0.000 0.000 0.287 175 I C -2.190 173.899 176.117 -0.048 0.000 1.008 175 I CA -2.412 58.870 61.300 -0.029 0.000 1.104 175 I CB 2.590 40.576 38.000 -0.024 0.000 1.264 175 I HN 0.428 nan 8.210 nan 0.000 0.438 176 P HA 0.045 nan 4.420 nan 0.000 0.266 176 P C 0.799 178.064 177.300 -0.058 0.000 1.195 176 P CA 0.599 63.655 63.100 -0.073 0.000 0.768 176 P CB 0.811 32.462 31.700 -0.082 0.000 0.838 177 G N 1.366 110.132 108.800 -0.057 0.000 2.179 177 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 177 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 177 G C 0.230 175.104 174.900 -0.043 0.000 0.977 177 G CA 0.136 45.208 45.100 -0.046 0.000 0.641 177 G HN 0.810 nan 8.290 nan 0.000 0.533 178 R N -0.748 119.724 120.500 -0.046 0.000 2.744 178 R HA 0.698 5.038 4.340 0.000 0.000 0.279 178 R C -1.624 174.646 176.300 -0.049 0.000 0.977 178 R CA -1.060 55.015 56.100 -0.042 0.000 0.906 178 R CB 1.068 31.346 30.300 -0.035 0.000 1.197 178 R HN 0.148 nan 8.270 nan 0.000 0.463 179 L N 3.693 124.886 121.223 -0.049 0.000 2.318 179 L HA 0.448 4.788 4.340 0.000 0.000 0.277 179 L C -1.174 175.661 176.870 -0.058 0.000 1.008 179 L CA -0.579 54.225 54.840 -0.061 0.000 0.846 179 L CB 1.169 43.191 42.059 -0.062 0.000 1.220 179 L HN 0.561 nan 8.230 nan 0.000 0.423 180 N N 3.255 121.920 118.700 -0.059 0.000 2.456 180 N HA 0.314 5.054 4.740 0.000 0.000 0.288 180 N C -0.657 174.810 175.510 -0.071 0.000 1.059 180 N CA -0.296 52.723 53.050 -0.051 0.000 0.946 180 N CB 1.854 40.324 38.487 -0.029 0.000 1.150 180 N HN 0.562 nan 8.380 nan 0.000 0.479 181 Q N 0.700 120.462 119.800 -0.063 0.000 2.235 181 Q HA 0.545 4.885 4.340 0.000 0.000 0.256 181 Q C -0.920 175.044 176.000 -0.060 0.000 0.951 181 Q CA -0.420 55.338 55.803 -0.074 0.000 0.890 181 Q CB 1.320 30.019 28.738 -0.064 0.000 1.279 181 Q HN 0.551 nan 8.270 nan 0.000 0.444 182 T N 0.814 115.328 114.554 -0.067 0.000 2.841 182 T HA 0.605 4.955 4.350 0.000 0.000 0.296 182 T C -1.324 173.350 174.700 -0.044 0.000 1.166 182 T CA -0.221 61.856 62.100 -0.038 0.000 1.007 182 T CB 1.785 70.654 68.868 0.002 0.000 1.253 182 T HN 0.780 nan 8.240 nan 0.000 0.511 183 T N 0.872 115.409 114.554 -0.029 0.000 2.887 183 T HA 0.755 5.105 4.350 0.000 0.000 0.288 183 T C -1.072 173.617 174.700 -0.019 0.000 1.021 183 T CA -0.799 61.281 62.100 -0.033 0.000 1.000 183 T CB 1.320 70.167 68.868 -0.035 0.000 1.034 183 T HN 0.636 nan 8.240 nan 0.000 0.467 184 L N 3.376 124.586 121.223 -0.023 0.000 2.386 184 L HA 0.809 5.149 4.340 0.000 0.000 0.271 184 L C -1.389 175.457 176.870 -0.040 0.000 0.993 184 L CA -0.971 53.860 54.840 -0.014 0.000 0.819 184 L CB 1.958 44.028 42.059 0.018 0.000 1.294 184 L HN 0.736 nan 8.230 nan 0.000 0.414 185 M N 4.343 123.910 119.600 -0.054 0.000 2.206 185 M HA 0.281 4.761 4.480 0.000 0.000 0.272 185 M C -1.416 174.832 176.300 -0.087 0.000 1.012 185 M CA -0.073 55.190 55.300 -0.061 0.000 0.986 185 M CB 1.794 34.364 32.600 -0.050 0.000 1.740 185 M HN 0.613 nan 8.290 nan 0.000 0.472 186 S N 1.646 117.290 115.700 -0.093 0.000 2.475 186 S HA 0.519 4.989 4.470 0.000 0.000 0.298 186 S C 0.740 175.285 174.600 -0.091 0.000 1.119 186 S CA -0.328 57.791 58.200 -0.135 0.000 1.085 186 S CB 1.102 64.207 63.200 -0.158 0.000 1.028 186 S HN 0.703 nan 8.310 nan 0.000 0.489 187 S N 3.856 119.498 115.700 -0.096 0.000 2.527 187 S HA 0.218 4.688 4.470 0.000 0.000 0.222 187 S C 0.522 175.108 174.600 -0.024 0.000 0.985 187 S CA 0.334 58.505 58.200 -0.050 0.000 0.921 187 S CB -0.026 63.148 63.200 -0.043 0.000 0.772 187 S HN 0.640 nan 8.310 nan 0.000 0.529 188 R N 0.764 121.250 120.500 -0.022 0.000 2.740 188 R HA 0.400 4.740 4.340 0.000 0.000 0.273 188 R C -3.019 173.339 176.300 0.097 0.000 0.998 188 R CA -2.028 54.097 56.100 0.042 0.000 0.900 188 R CB 1.405 31.754 30.300 0.082 0.000 1.223 188 R HN 0.040 nan 8.270 nan 0.000 0.466 189 P HA 0.359 nan 4.420 nan 0.000 0.279 189 P C 0.010 177.418 177.300 0.179 0.000 1.282 189 P CA 0.111 63.272 63.100 0.101 0.000 0.788 189 P CB 0.975 32.690 31.700 0.024 0.000 1.139 190 G N -1.355 107.485 108.800 0.068 0.000 2.316 190 G HA2 0.090 4.050 3.960 0.000 0.000 0.349 190 G HA3 0.090 4.050 3.960 0.000 0.000 0.349 190 G C -1.921 172.771 174.900 -0.346 0.000 1.274 190 G CA -0.808 44.206 45.100 -0.145 0.000 1.018 190 G HN 0.514 nan 8.290 nan 0.000 0.486 191 L N 0.226 121.053 121.223 -0.661 0.000 2.333 191 L HA 0.674 5.014 4.340 0.000 0.000 0.280 191 L C -1.108 175.217 176.870 -0.908 0.000 1.004 191 L CA -0.749 53.748 54.840 -0.573 0.000 0.820 191 L CB 1.730 43.610 42.059 -0.299 0.000 1.247 191 L HN 0.575 nan 8.230 nan 0.000 0.416 192 Y N 1.879 122.046 120.300 -0.222 0.000 2.361 192 Y HA 0.482 5.032 4.550 0.000 0.000 0.337 192 Y C -0.753 175.012 175.900 -0.225 0.000 0.965 192 Y CA -0.658 57.385 58.100 -0.095 0.000 1.091 192 Y CB 1.821 40.234 38.460 -0.079 0.000 1.182 192 Y HN 0.314 nan 8.280 nan 0.000 0.450 193 Y N 1.112 121.428 120.300 0.027 0.000 2.409 193 Y HA 0.783 5.333 4.550 0.000 0.000 0.339 193 Y C 0.604 176.455 175.900 -0.081 0.000 1.033 193 Y CA -0.802 57.276 58.100 -0.036 0.000 1.094 193 Y CB 2.301 40.747 38.460 -0.024 0.000 1.210 193 Y HN 0.733 nan 8.280 nan 0.000 0.456 194 G N 1.289 110.083 108.800 -0.010 0.000 2.727 194 G HA2 0.691 4.651 3.960 0.000 0.000 0.289 194 G HA3 0.691 4.651 3.960 0.000 0.000 0.289 194 G C -1.894 172.971 174.900 -0.059 0.000 1.418 194 G CA -0.906 44.131 45.100 -0.104 0.000 0.818 194 G HN 0.467 nan 8.290 nan 0.000 0.486 195 Q N -1.126 118.639 119.800 -0.058 0.000 2.379 195 Q HA 0.370 4.710 4.340 0.000 0.000 0.278 195 Q C -0.901 175.156 176.000 0.095 0.000 1.068 195 Q CA -0.739 55.083 55.803 0.033 0.000 0.816 195 Q CB 2.952 31.689 28.738 -0.001 0.000 1.387 195 Q HN 0.735 nan 8.270 nan 0.000 0.413 196 C N 1.138 120.587 119.300 0.250 0.000 2.611 196 C HA 0.127 4.587 4.460 0.000 0.000 0.416 196 C C 0.783 175.926 174.990 0.255 0.000 1.366 196 C CA 0.534 59.806 59.018 0.423 0.000 1.761 196 C CB -0.492 27.545 27.740 0.496 0.000 2.619 196 C HN 0.795 nan 8.230 nan 0.000 0.606 197 S N 2.949 118.849 115.700 0.334 0.000 2.809 197 S HA 0.278 4.748 4.470 0.000 0.000 0.248 197 S C -0.625 174.147 174.600 0.286 0.000 1.071 197 S CA -0.113 58.245 58.200 0.264 0.000 1.059 197 S CB -0.156 63.134 63.200 0.151 0.000 0.923 197 S HN 0.862 nan 8.310 nan 0.000 0.516 198 E N 1.464 121.877 120.200 0.356 0.000 2.307 198 E HA 0.319 4.669 4.350 0.000 0.000 0.280 198 E C -0.749 175.724 176.600 -0.212 0.000 0.900 198 E CA -0.465 55.987 56.400 0.087 0.000 0.790 198 E CB 0.857 30.590 29.700 0.055 0.000 1.261 198 E HN 0.276 nan 8.360 nan 0.000 0.405 199 I N 4.978 125.209 120.570 -0.564 0.000 2.821 199 I HA -0.082 4.088 4.170 0.000 0.000 0.294 199 I C 0.395 176.238 176.117 -0.457 0.000 1.210 199 I CA 0.669 61.377 61.300 -0.987 0.000 1.430 199 I CB 0.179 37.875 38.000 -0.506 0.000 1.356 199 I HN 0.902 nan 8.210 nan 0.000 0.563 200 C N 4.558 123.686 119.300 -0.286 0.000 3.772 200 C HA 0.788 5.248 4.460 0.000 0.000 0.293 200 C C 0.543 175.721 174.990 0.314 0.000 1.659 200 C CA 0.035 59.023 59.018 -0.050 0.000 1.810 200 C CB -0.904 26.781 27.740 -0.092 0.000 3.059 200 C HN 1.170 nan 8.230 nan 0.000 0.617 201 G N 0.897 109.841 108.800 0.241 0.000 2.293 201 G HA2 0.176 4.136 3.960 0.000 0.000 0.282 201 G HA3 0.176 4.136 3.960 0.000 0.000 0.282 201 G C 0.429 175.366 174.900 0.061 0.000 1.299 201 G CA 0.104 45.404 45.100 0.333 0.000 1.018 201 G HN 0.161 nan 8.290 nan 0.000 0.478 202 S N 0.127 115.769 115.700 -0.098 0.000 2.400 202 S HA -0.136 4.334 4.470 0.000 0.000 0.234 202 S C 1.461 175.738 174.600 -0.539 0.000 1.049 202 S CA 1.881 59.873 58.200 -0.346 0.000 1.039 202 S CB -0.231 62.664 63.200 -0.508 0.000 0.856 202 S HN 0.520 nan 8.310 nan 0.000 0.465 203 N N -0.423 117.554 118.700 -1.205 0.000 2.351 203 N HA 0.106 4.846 4.740 0.000 0.000 0.254 203 N C 0.560 175.814 175.510 -0.426 0.000 1.241 203 N CA -0.023 52.581 53.050 -0.743 0.000 0.883 203 N CB 0.421 38.446 38.487 -0.771 0.000 1.202 203 N HN 0.399 nan 8.380 nan 0.000 0.512 204 H N 1.355 120.209 119.070 -0.360 0.000 2.394 204 H HA -0.039 4.517 4.556 0.000 0.000 0.297 204 H C 1.303 176.509 175.328 -0.202 0.000 1.113 204 H CA 2.008 57.998 56.048 -0.096 0.000 1.277 204 H CB 0.174 29.903 29.762 -0.056 0.000 1.370 204 H HN 0.007 nan 8.280 nan 0.000 0.506 205 S N -0.936 114.354 115.700 -0.684 0.000 2.561 205 S HA 0.033 4.503 4.470 0.000 0.000 0.225 205 S C 0.324 174.440 174.600 -0.807 0.000 0.977 205 S CA 0.520 58.144 58.200 -0.959 0.000 0.926 205 S CB 0.014 62.407 63.200 -1.345 0.000 0.769 205 S HN 0.458 nan 8.310 nan 0.000 0.533 206 F N 1.368 121.315 119.950 -0.004 0.000 2.790 206 F HA 0.403 4.930 4.527 0.000 0.000 0.371 206 F C 0.162 176.058 175.800 0.160 0.000 1.293 206 F CA -0.668 57.369 58.000 0.062 0.000 1.205 206 F CB 0.181 39.198 39.000 0.028 0.000 1.047 206 F HN 0.088 nan 8.300 nan 0.000 0.510 207 M N 0.688 120.463 119.600 0.292 0.000 2.126 207 M HA 0.525 5.005 4.480 0.000 0.000 0.217 207 M C -3.296 173.282 176.300 0.464 0.000 0.873 207 M CA -1.692 53.819 55.300 0.353 0.000 0.707 207 M CB 0.762 33.500 32.600 0.230 0.000 1.515 207 M HN -0.264 nan 8.290 nan 0.000 0.369 208 P HA 0.575 nan 4.420 nan 0.000 0.279 208 P C -0.830 176.640 177.300 0.283 0.000 1.276 208 P CA -0.292 62.988 63.100 0.300 0.000 0.801 208 P CB 1.380 33.229 31.700 0.248 0.000 1.127 209 I N -0.298 120.312 120.570 0.068 0.000 2.447 209 I HA 0.315 4.485 4.170 0.000 0.000 0.287 209 I C -0.731 175.312 176.117 -0.123 0.000 1.023 209 I CA -0.827 60.416 61.300 -0.096 0.000 1.083 209 I CB 2.059 39.755 38.000 -0.506 0.000 1.245 209 I HN -0.064 nan 8.210 nan 0.000 0.434 210 V N 7.063 126.906 119.914 -0.117 0.000 2.483 210 V HA 0.445 4.565 4.120 0.000 0.000 0.297 210 V C -0.106 175.842 176.094 -0.243 0.000 1.027 210 V CA -0.606 61.492 62.300 -0.336 0.000 0.855 210 V CB 1.785 33.364 31.823 -0.408 0.000 0.995 210 V HN 0.467 nan 8.190 nan 0.000 0.424 211 L N 3.921 125.003 121.223 -0.235 0.000 2.312 211 L HA 0.601 4.941 4.340 0.000 0.000 0.281 211 L C 0.174 176.957 176.870 -0.145 0.000 1.070 211 L CA -0.246 54.524 54.840 -0.116 0.000 0.805 211 L CB 1.431 43.490 42.059 -0.001 0.000 1.174 211 L HN 0.698 nan 8.230 nan 0.000 0.434 212 E N 3.846 123.961 120.200 -0.142 0.000 2.114 212 E HA 0.342 4.692 4.350 0.000 0.000 0.266 212 E C -1.441 175.102 176.600 -0.094 0.000 0.896 212 E CA -0.671 55.637 56.400 -0.154 0.000 0.750 212 E CB 1.092 30.655 29.700 -0.229 0.000 1.121 212 E HN 0.368 nan 8.360 nan 0.000 0.413 213 L N 6.220 127.435 121.223 -0.014 0.000 2.280 213 L HA 0.481 4.821 4.340 0.000 0.000 0.287 213 L C -0.233 176.638 176.870 0.003 0.000 1.023 213 L CA -0.619 54.234 54.840 0.022 0.000 0.819 213 L CB 0.823 42.952 42.059 0.117 0.000 1.212 213 L HN 0.527 nan 8.230 nan 0.000 0.420 214 V N 2.693 122.611 119.914 0.007 0.000 3.181 214 V HA 0.727 4.847 4.120 0.000 0.000 0.308 214 V C -2.770 173.381 176.094 0.095 0.000 1.214 214 V CA -2.519 59.790 62.300 0.015 0.000 1.053 214 V CB 2.062 33.877 31.823 -0.014 0.000 1.069 214 V HN 0.460 nan 8.190 nan 0.000 0.441 215 P HA 0.220 nan 4.420 nan 0.000 0.268 215 P C 0.830 178.304 177.300 0.289 0.000 1.205 215 P CA -0.143 63.086 63.100 0.215 0.000 0.771 215 P CB 0.683 32.550 31.700 0.278 0.000 0.858 216 L N 3.705 125.058 121.223 0.217 0.000 2.054 216 L HA -0.305 4.035 4.340 0.000 0.000 0.220 216 L C 1.860 178.906 176.870 0.293 0.000 1.081 216 L CA 2.214 57.213 54.840 0.264 0.000 0.780 216 L CB -0.754 41.411 42.059 0.176 0.000 0.893 216 L HN 0.230 nan 8.230 nan 0.000 0.438 217 K N -0.912 119.592 120.400 0.174 0.000 2.063 217 K HA -0.176 4.144 4.320 0.000 0.000 0.208 217 K C 2.122 178.719 176.600 -0.004 0.000 1.048 217 K CA 2.019 58.316 56.287 0.017 0.000 0.928 217 K CB -0.889 31.511 32.500 -0.166 0.000 0.713 217 K HN 0.491 nan 8.250 nan 0.000 0.442 218 Y N -0.349 120.025 120.300 0.123 0.000 2.242 218 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 218 Y C 2.175 178.184 175.900 0.182 0.000 1.137 218 Y CA 1.151 59.324 58.100 0.123 0.000 1.181 218 Y CB -0.501 38.018 38.460 0.098 0.000 0.989 218 Y HN 0.038 nan 8.280 nan 0.000 0.527 219 F N 1.340 121.443 119.950 0.255 0.000 2.102 219 F HA -0.202 4.325 4.527 0.000 0.000 0.298 219 F C 1.964 177.938 175.800 0.288 0.000 1.105 219 F CA 1.798 59.948 58.000 0.251 0.000 1.239 219 F CB -0.468 38.642 39.000 0.184 0.000 0.991 219 F HN 0.041 nan 8.300 nan 0.000 0.474 220 E N 0.316 120.479 120.200 -0.063 0.000 2.085 220 E HA -0.237 4.113 4.350 0.000 0.000 0.194 220 E C 2.159 178.665 176.600 -0.158 0.000 0.994 220 E CA 1.684 57.976 56.400 -0.180 0.000 0.801 220 E CB -0.190 29.492 29.700 -0.029 0.000 0.743 220 E HN 0.462 nan 8.360 nan 0.000 0.453 221 K N -0.047 120.319 120.400 -0.057 0.000 2.057 221 K HA -0.170 4.150 4.320 0.000 0.000 0.206 221 K C 1.834 178.407 176.600 -0.045 0.000 1.050 221 K CA 1.239 57.495 56.287 -0.052 0.000 0.935 221 K CB -0.252 32.231 32.500 -0.027 0.000 0.715 221 K HN 0.221 nan 8.250 nan 0.000 0.439 222 W N 1.959 123.171 121.300 -0.148 0.000 2.335 222 W HA -0.242 4.418 4.660 0.000 0.000 0.311 222 W C 2.002 178.364 176.519 -0.261 0.000 1.213 222 W CA 1.986 59.231 57.345 -0.166 0.000 1.274 222 W CB -0.284 29.110 29.460 -0.111 0.000 1.148 222 W HN -0.092 nan 8.180 nan 0.000 0.498 223 S N 0.679 116.101 115.700 -0.463 0.000 2.356 223 S HA -0.213 4.257 4.470 0.000 0.000 0.223 223 S C 2.058 176.330 174.600 -0.547 0.000 1.032 223 S CA 1.666 59.420 58.200 -0.744 0.000 1.005 223 S CB -1.212 61.647 63.200 -0.567 0.000 0.867 223 S HN 0.444 nan 8.310 nan 0.000 0.449 224 A N 1.800 124.411 122.820 -0.348 0.000 1.940 224 A HA -0.119 4.201 4.320 0.000 0.000 0.219 224 A C 2.278 179.710 177.584 -0.254 0.000 1.176 224 A CA 1.994 53.889 52.037 -0.237 0.000 0.631 224 A CB -0.854 18.050 19.000 -0.160 0.000 0.814 224 A HN 0.629 nan 8.150 nan 0.000 0.446 225 S N -2.029 113.485 115.700 -0.309 0.000 2.607 225 S HA 0.111 4.581 4.470 0.000 0.000 0.224 225 S C 1.348 175.737 174.600 -0.353 0.000 0.969 225 S CA 0.796 58.831 58.200 -0.275 0.000 0.927 225 S CB -0.085 62.981 63.200 -0.224 0.000 0.772 225 S HN 0.317 nan 8.310 nan 0.000 0.533 226 M N 0.915 120.209 119.600 -0.510 0.000 2.371 226 M HA 0.467 4.947 4.480 0.000 0.000 0.246 226 M C 0.350 176.474 176.300 -0.293 0.000 1.103 226 M CA -0.105 54.874 55.300 -0.535 0.000 1.010 226 M CB -0.649 31.352 32.600 -0.997 0.000 1.457 226 M HN 0.334 nan 8.290 nan 0.000 0.486 227 L N 0.000 121.087 121.223 -0.227 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.768 54.840 -0.119 0.000 0.813 227 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502