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 3ag4_1_O 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 0.000 177.497 177.584 -0.144 0.000 1.274 2 A CA 0.000 51.918 52.037 -0.198 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 3 Y N -0.958 119.326 120.300 -0.026 0.000 2.621 3 Y HA 0.860 5.410 4.550 0.000 0.000 0.334 3 Y C -2.732 173.152 175.900 -0.027 0.000 1.074 3 Y CA -3.329 54.753 58.100 -0.030 0.000 1.149 3 Y CB -0.229 38.220 38.460 -0.019 0.000 1.302 3 Y HN 0.420 nan 8.280 nan 0.000 0.501 4 P HA 0.110 nan 4.420 nan 0.000 0.266 4 P C -0.175 177.179 177.300 0.090 0.000 1.195 4 P CA 0.428 63.566 63.100 0.063 0.000 0.768 4 P CB 0.309 32.047 31.700 0.063 0.000 0.838 5 M N -1.719 117.891 119.600 0.017 0.000 2.872 5 M HA -0.287 4.193 4.480 0.000 0.000 0.183 5 M C 0.343 176.649 176.300 0.010 0.000 0.631 5 M CA 0.860 56.172 55.300 0.020 0.000 0.672 5 M CB -1.200 31.433 32.600 0.055 0.000 2.432 5 M HN 0.535 nan 8.290 nan 0.000 0.376 6 Q N 0.866 120.602 119.800 -0.108 0.000 2.361 6 Q HA 0.138 4.478 4.340 0.000 0.000 0.276 6 Q C 0.768 176.697 176.000 -0.118 0.000 1.022 6 Q CA 0.229 55.907 55.803 -0.208 0.000 0.898 6 Q CB 0.666 28.965 28.738 -0.731 0.000 1.246 6 Q HN 0.602 nan 8.270 nan 0.000 0.410 7 L N 2.312 123.507 121.223 -0.047 0.000 2.467 7 L HA 0.343 4.683 4.340 0.000 0.000 0.213 7 L C 1.063 177.885 176.870 -0.081 0.000 1.053 7 L CA 0.478 55.296 54.840 -0.037 0.000 0.847 7 L CB 0.151 42.226 42.059 0.026 0.000 1.075 7 L HN 0.759 nan 8.230 nan 0.000 0.479 8 G N -0.949 107.812 108.800 -0.064 0.000 3.122 8 G HA2 0.411 4.371 3.960 0.000 0.000 0.180 8 G HA3 0.411 4.371 3.960 0.000 0.000 0.180 8 G C -0.948 173.829 174.900 -0.205 0.000 1.279 8 G CA -0.597 44.425 45.100 -0.130 0.000 0.987 8 G HN -0.178 nan 8.290 nan 0.000 0.589 9 F N 1.139 121.061 119.950 -0.046 0.000 2.506 9 F HA 0.226 4.753 4.527 -0.000 0.000 0.351 9 F C 1.423 177.217 175.800 -0.011 0.000 1.136 9 F CA -0.021 57.944 58.000 -0.059 0.000 1.298 9 F CB 0.615 39.575 39.000 -0.067 0.000 1.145 9 F HN 0.240 nan 8.300 nan 0.000 0.593 10 Q N 1.497 121.403 119.800 0.176 0.000 2.354 10 Q HA -0.068 4.272 4.340 0.000 0.000 0.310 10 Q C -0.677 175.436 176.000 0.188 0.000 1.104 10 Q CA -0.107 55.799 55.803 0.172 0.000 0.968 10 Q CB 0.197 29.015 28.738 0.133 0.000 1.251 10 Q HN 0.455 nan 8.270 nan 0.000 0.411 11 D N 0.714 121.230 120.400 0.194 0.000 2.472 11 D HA 0.131 4.771 4.640 0.000 0.000 0.237 11 D C -0.448 175.897 176.300 0.076 0.000 1.141 11 D CA 0.258 54.337 54.000 0.131 0.000 0.875 11 D CB 0.536 41.413 40.800 0.127 0.000 1.192 11 D HN 0.571 nan 8.370 nan 0.000 0.450 12 A N 1.972 124.802 122.820 0.018 0.000 2.477 12 A HA 0.272 4.592 4.320 0.000 0.000 0.246 12 A C 1.050 178.604 177.584 -0.051 0.000 1.078 12 A CA -0.006 52.009 52.037 -0.037 0.000 0.770 12 A CB 0.301 19.258 19.000 -0.072 0.000 1.011 12 A HN 0.570 nan 8.150 nan 0.000 0.494 13 T N 0.942 115.424 114.554 -0.119 0.000 2.990 13 T HA 0.159 4.509 4.350 0.000 0.000 0.250 13 T C 0.785 175.359 174.700 -0.209 0.000 1.041 13 T CA 0.815 62.776 62.100 -0.231 0.000 1.010 13 T CB -0.104 68.444 68.868 -0.533 0.000 1.003 13 T HN 0.922 nan 8.240 nan 0.000 0.499 14 S N 0.655 116.264 115.700 -0.152 0.000 2.600 14 S HA 0.522 4.992 4.470 0.000 0.000 0.300 14 S C -2.514 172.039 174.600 -0.078 0.000 1.087 14 S CA -1.529 56.602 58.200 -0.115 0.000 0.965 14 S CB 2.171 65.304 63.200 -0.112 0.000 1.089 14 S HN -0.238 nan 8.310 nan 0.000 0.496 15 P HA -0.094 nan 4.420 nan 0.000 0.216 15 P C 1.425 178.703 177.300 -0.037 0.000 1.153 15 P CA 0.760 63.841 63.100 -0.032 0.000 0.858 15 P CB 0.026 31.711 31.700 -0.025 0.000 0.789 16 I N -1.483 119.056 120.570 -0.052 0.000 2.179 16 I HA -0.213 3.957 4.170 0.000 0.000 0.242 16 I C 2.143 178.210 176.117 -0.082 0.000 1.088 16 I CA 1.764 63.028 61.300 -0.060 0.000 1.357 16 I CB -1.047 36.917 38.000 -0.061 0.000 1.051 16 I HN 0.031 nan 8.210 nan 0.000 0.409 17 M N 0.759 120.297 119.600 -0.103 0.000 2.149 17 M HA -0.236 4.244 4.480 0.000 0.000 0.261 17 M C 2.118 178.326 176.300 -0.153 0.000 1.064 17 M CA 1.747 56.961 55.300 -0.144 0.000 1.102 17 M CB -0.600 31.918 32.600 -0.138 0.000 1.369 17 M HN 0.217 nan 8.290 nan 0.000 0.408 18 E N -0.601 119.535 120.200 -0.107 0.000 2.031 18 E HA -0.272 4.078 4.350 0.000 0.000 0.193 18 E C 1.890 178.425 176.600 -0.109 0.000 0.994 18 E CA 1.550 57.879 56.400 -0.118 0.000 0.800 18 E CB -0.182 29.495 29.700 -0.038 0.000 0.752 18 E HN 0.512 nan 8.360 nan 0.000 0.447 19 E N 0.802 121.004 120.200 0.003 0.000 2.113 19 E HA -0.235 4.115 4.350 0.000 0.000 0.210 19 E C 2.121 178.744 176.600 0.040 0.000 1.040 19 E CA 1.673 58.107 56.400 0.057 0.000 0.847 19 E CB -0.473 29.236 29.700 0.014 0.000 0.755 19 E HN 0.335 nan 8.360 nan 0.000 0.459 20 L N -0.278 120.917 121.223 -0.047 0.000 2.042 20 L HA -0.218 4.122 4.340 0.000 0.000 0.210 20 L C 2.557 179.378 176.870 -0.081 0.000 1.076 20 L CA 1.102 55.911 54.840 -0.051 0.000 0.749 20 L CB -0.526 41.410 42.059 -0.205 0.000 0.893 20 L HN 0.222 nan 8.230 nan 0.000 0.432 21 L N -1.226 119.865 121.223 -0.221 0.000 2.042 21 L HA -0.243 4.097 4.340 0.000 0.000 0.210 21 L C 2.755 179.578 176.870 -0.078 0.000 1.076 21 L CA 1.088 55.805 54.840 -0.205 0.000 0.749 21 L CB -0.971 40.920 42.059 -0.281 0.000 0.893 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 H N -1.137 117.989 119.070 0.092 0.000 2.389 22 H HA -0.152 4.404 4.556 0.000 0.000 0.299 22 H C 2.052 177.467 175.328 0.146 0.000 1.081 22 H CA 1.487 57.597 56.048 0.105 0.000 1.345 22 H CB -0.323 29.486 29.762 0.078 0.000 1.393 22 H HN 0.329 nan 8.280 nan 0.000 0.520 23 F N 1.034 121.068 119.950 0.140 0.000 2.163 23 F HA -0.173 4.354 4.527 0.000 0.000 0.297 23 F C 2.892 178.800 175.800 0.180 0.000 1.094 23 F CA 1.366 59.446 58.000 0.135 0.000 1.290 23 F CB -0.243 38.803 39.000 0.076 0.000 1.017 23 F HN 0.177 nan 8.300 nan 0.000 0.483 24 H N 0.258 119.299 119.070 -0.048 0.000 2.289 24 H HA -0.205 4.351 4.556 0.000 0.000 0.296 24 H C 1.671 176.951 175.328 -0.080 0.000 1.091 24 H CA 2.235 58.227 56.048 -0.094 0.000 1.274 24 H CB -0.434 29.411 29.762 0.138 0.000 1.364 24 H HN 0.234 nan 8.280 nan 0.000 0.490 25 D N -0.458 119.904 120.400 -0.063 0.000 2.133 25 D HA -0.215 4.425 4.640 0.000 0.000 0.192 25 D C 2.190 178.427 176.300 -0.105 0.000 1.001 25 D CA 1.842 55.806 54.000 -0.061 0.000 0.844 25 D CB -0.792 40.076 40.800 0.113 0.000 0.944 25 D HN 0.617 nan 8.370 nan 0.000 0.447 26 H N -0.180 118.794 119.070 -0.159 0.000 2.319 26 H HA -0.073 4.483 4.556 0.000 0.000 0.299 26 H C 1.780 176.948 175.328 -0.266 0.000 1.092 26 H CA 2.499 58.449 56.048 -0.162 0.000 1.302 26 H CB -0.212 29.486 29.762 -0.108 0.000 1.373 26 H HN -0.003 nan 8.280 nan 0.000 0.497 27 T N 0.714 114.945 114.554 -0.539 0.000 2.857 27 T HA -0.072 4.278 4.350 0.000 0.000 0.266 27 T C 1.951 176.362 174.700 -0.482 0.000 1.048 27 T CA 0.990 62.746 62.100 -0.572 0.000 1.139 27 T CB -0.306 68.201 68.868 -0.601 0.000 0.874 27 T HN 0.237 nan 8.240 nan 0.000 0.455 28 L N 0.882 121.779 121.223 -0.543 0.000 2.141 28 L HA 0.163 4.503 4.340 0.000 0.000 0.209 28 L C 2.250 178.833 176.870 -0.478 0.000 1.094 28 L CA 1.488 55.958 54.840 -0.617 0.000 0.763 28 L CB -0.603 41.009 42.059 -0.744 0.000 0.908 28 L HN 0.222 nan 8.230 nan 0.000 0.437 29 M N -0.941 118.515 119.600 -0.240 0.000 2.065 29 M HA -0.261 4.219 4.480 0.000 0.000 0.259 29 M C 2.222 178.471 176.300 -0.086 0.000 1.069 29 M CA 2.152 57.423 55.300 -0.049 0.000 1.110 29 M CB -0.199 32.362 32.600 -0.065 0.000 1.328 29 M HN 0.330 nan 8.290 nan 0.000 0.405 30 I N -0.605 119.836 120.570 -0.214 0.000 2.179 30 I HA -0.288 3.882 4.170 0.000 0.000 0.242 30 I C 2.205 178.245 176.117 -0.128 0.000 1.088 30 I CA 1.053 62.251 61.300 -0.170 0.000 1.357 30 I CB -0.429 37.429 38.000 -0.237 0.000 1.051 30 I HN 0.130 nan 8.210 nan 0.000 0.409 31 V N 0.551 120.339 119.914 -0.211 0.000 2.392 31 V HA -0.297 3.823 4.120 0.000 0.000 0.249 31 V C 2.179 178.209 176.094 -0.107 0.000 1.059 31 V CA 1.953 64.130 62.300 -0.204 0.000 1.051 31 V CB -0.691 30.940 31.823 -0.321 0.000 0.658 31 V HN 0.292 nan 8.190 nan 0.000 0.455 32 F N -1.220 118.686 119.950 -0.073 0.000 2.022 32 F HA -0.172 4.355 4.527 0.000 0.000 0.293 32 F C 2.313 178.087 175.800 -0.043 0.000 1.142 32 F CA 0.962 58.930 58.000 -0.054 0.000 1.177 32 F CB -0.424 38.541 39.000 -0.059 0.000 0.982 32 F HN 0.069 nan 8.300 nan 0.000 0.473 33 L N 0.792 122.118 121.223 0.172 0.000 2.026 33 L HA -0.331 4.009 4.340 0.000 0.000 0.231 33 L C 2.196 179.100 176.870 0.058 0.000 1.095 33 L CA 1.988 56.873 54.840 0.075 0.000 0.810 33 L CB -1.282 40.799 42.059 0.035 0.000 0.909 33 L HN 0.173 nan 8.230 nan 0.000 0.444 34 I N -1.044 119.547 120.570 0.035 0.000 2.252 34 I HA -0.294 3.876 4.170 0.000 0.000 0.245 34 I C 2.510 178.648 176.117 0.036 0.000 1.102 34 I CA 1.395 62.710 61.300 0.025 0.000 1.385 34 I CB -0.439 37.560 38.000 -0.002 0.000 1.064 34 I HN 0.390 nan 8.210 nan 0.000 0.414 35 S N 0.301 116.029 115.700 0.047 0.000 2.382 35 S HA -0.199 4.271 4.470 0.000 0.000 0.228 35 S C 2.119 176.760 174.600 0.070 0.000 1.027 35 S CA 1.366 59.599 58.200 0.054 0.000 0.991 35 S CB -0.778 62.470 63.200 0.080 0.000 0.823 35 S HN 0.577 nan 8.310 nan 0.000 0.469 36 S N 1.848 117.599 115.700 0.086 0.000 2.377 36 S HA 0.076 4.546 4.470 0.000 0.000 0.223 36 S C 1.841 176.504 174.600 0.106 0.000 1.030 36 S CA 0.638 58.885 58.200 0.078 0.000 0.970 36 S CB -0.819 62.410 63.200 0.049 0.000 0.830 36 S HN 0.364 nan 8.310 nan 0.000 0.473 37 L N 1.967 123.249 121.223 0.099 0.000 1.990 37 L HA -0.061 4.279 4.340 0.000 0.000 0.213 37 L C 2.557 179.503 176.870 0.126 0.000 1.072 37 L CA 1.752 56.676 54.840 0.139 0.000 0.755 37 L CB -0.739 41.378 42.059 0.096 0.000 0.889 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 V N -0.615 119.337 119.914 0.063 0.000 2.287 38 V HA -0.299 3.821 4.120 0.000 0.000 0.248 38 V C 2.428 178.539 176.094 0.028 0.000 1.053 38 V CA 1.892 64.205 62.300 0.022 0.000 1.027 38 V CB -0.698 31.121 31.823 -0.007 0.000 0.646 38 V HN 0.525 nan 8.190 nan 0.000 0.447 39 L N -0.800 120.458 121.223 0.059 0.000 2.083 39 L HA -0.165 4.175 4.340 0.000 0.000 0.209 39 L C 2.248 179.171 176.870 0.088 0.000 1.083 39 L CA 2.046 56.920 54.840 0.057 0.000 0.752 39 L CB -0.951 41.147 42.059 0.065 0.000 0.899 39 L HN 0.470 nan 8.230 nan 0.000 0.433 40 Y N 0.316 120.614 120.300 -0.003 0.000 2.070 40 Y HA -0.240 4.310 4.550 -0.000 0.000 0.279 40 Y C 2.410 178.310 175.900 -0.001 0.000 1.134 40 Y CA 2.085 60.184 58.100 -0.001 0.000 1.113 40 Y CB -0.629 37.832 38.460 0.002 0.000 0.981 40 Y HN 0.194 nan 8.280 nan 0.000 0.487 41 I N -0.021 120.397 120.570 -0.253 0.000 2.185 41 I HA -0.391 3.779 4.170 0.000 0.000 0.246 41 I C 2.513 178.499 176.117 -0.218 0.000 1.088 41 I CA 1.902 63.025 61.300 -0.296 0.000 1.347 41 I CB -0.582 37.357 38.000 -0.102 0.000 1.041 41 I HN 0.296 nan 8.210 nan 0.000 0.415 42 I N 0.699 121.193 120.570 -0.126 0.000 2.151 42 I HA -0.370 3.800 4.170 0.000 0.000 0.243 42 I C 2.793 178.839 176.117 -0.118 0.000 1.080 42 I CA 2.128 63.370 61.300 -0.096 0.000 1.339 42 I CB -0.281 37.687 38.000 -0.053 0.000 1.039 42 I HN 0.376 nan 8.210 nan 0.000 0.409 43 S N 0.700 116.318 115.700 -0.137 0.000 2.383 43 S HA -0.185 4.285 4.470 0.000 0.000 0.227 43 S C 1.981 176.484 174.600 -0.163 0.000 1.026 43 S CA 0.906 59.044 58.200 -0.104 0.000 0.981 43 S CB -0.844 62.342 63.200 -0.024 0.000 0.818 43 S HN 0.378 nan 8.310 nan 0.000 0.472 44 L N 1.250 122.272 121.223 -0.336 0.000 2.012 44 L HA -0.001 4.339 4.340 0.000 0.000 0.210 44 L C 2.456 179.231 176.870 -0.160 0.000 1.073 44 L CA 1.891 56.543 54.840 -0.314 0.000 0.748 44 L CB -0.646 41.086 42.059 -0.545 0.000 0.891 44 L HN 0.220 nan 8.230 nan 0.000 0.431 45 M N -1.113 118.403 119.600 -0.141 0.000 2.358 45 M HA -0.120 4.360 4.480 0.000 0.000 0.264 45 M C 2.004 178.271 176.300 -0.057 0.000 1.064 45 M CA 1.408 56.660 55.300 -0.079 0.000 1.093 45 M CB -0.916 31.642 32.600 -0.071 0.000 1.401 45 M HN 0.328 nan 8.290 nan 0.000 0.440 46 L N -0.523 120.661 121.223 -0.064 0.000 2.640 46 L HA 0.053 4.393 4.340 0.000 0.000 0.230 46 L C 1.128 177.981 176.870 -0.029 0.000 1.123 46 L CA 0.406 55.221 54.840 -0.041 0.000 0.900 46 L CB -0.246 41.790 42.059 -0.039 0.000 1.146 46 L HN 0.294 nan 8.230 nan 0.000 0.484 47 T N -4.444 110.090 114.554 -0.033 0.000 3.248 47 T HA 0.137 4.487 4.350 0.000 0.000 0.271 47 T C 0.349 175.043 174.700 -0.010 0.000 1.005 47 T CA -0.236 61.853 62.100 -0.018 0.000 0.902 47 T CB 0.207 69.065 68.868 -0.017 0.000 1.102 47 T HN -0.001 nan 8.240 nan 0.000 0.548 48 T N 0.312 114.860 114.554 -0.009 0.000 2.900 48 T HA 0.432 4.782 4.350 0.000 0.000 0.295 48 T C 0.453 175.154 174.700 0.002 0.000 1.044 48 T CA -0.761 61.338 62.100 -0.001 0.000 0.995 48 T CB 1.427 70.296 68.868 0.001 0.000 1.072 48 T HN -0.178 nan 8.240 nan 0.000 0.473 49 K N 2.633 123.036 120.400 0.005 0.000 2.459 49 K HA 0.267 4.587 4.320 0.000 0.000 0.193 49 K C 0.717 177.323 176.600 0.010 0.000 1.030 49 K CA 0.144 56.434 56.287 0.006 0.000 1.026 49 K CB -0.286 32.217 32.500 0.005 0.000 0.809 49 K HN 0.577 nan 8.250 nan 0.000 0.504 50 L N 1.564 122.794 121.223 0.012 0.000 2.439 50 L HA 0.064 4.404 4.340 0.000 0.000 0.269 50 L C 0.742 177.630 176.870 0.029 0.000 1.179 50 L CA 0.090 54.940 54.840 0.018 0.000 0.828 50 L CB 0.728 42.798 42.059 0.018 0.000 1.106 50 L HN 0.104 nan 8.230 nan 0.000 0.467 51 T N -1.664 112.914 114.554 0.040 0.000 2.883 51 T HA 0.444 4.794 4.350 0.000 0.000 0.296 51 T C -0.965 173.810 174.700 0.125 0.000 1.117 51 T CA -0.752 61.387 62.100 0.065 0.000 1.006 51 T CB 1.809 70.705 68.868 0.047 0.000 1.191 51 T HN 0.766 nan 8.240 nan 0.000 0.508 52 H N 0.532 119.605 119.070 0.004 0.000 3.289 52 H HA 0.376 4.932 4.556 0.000 0.000 0.330 52 H C -0.179 175.153 175.328 0.007 0.000 1.187 52 H CA -0.447 55.604 56.048 0.006 0.000 1.601 52 H CB 1.100 30.866 29.762 0.007 0.000 1.997 52 H HN 0.926 nan 8.280 nan 0.000 0.489 53 T N 0.530 115.176 114.554 0.153 0.000 3.058 53 T HA 0.134 4.484 4.350 0.000 0.000 0.278 53 T C 0.854 175.572 174.700 0.029 0.000 0.974 53 T CA 0.262 62.382 62.100 0.033 0.000 0.893 53 T CB 0.162 69.052 68.868 0.036 0.000 1.138 53 T HN 0.411 nan 8.240 nan 0.000 0.529 54 S N 1.632 117.396 115.700 0.107 0.000 2.617 54 S HA 0.366 4.836 4.470 0.000 0.000 0.259 54 S C 0.280 174.879 174.600 -0.001 0.000 1.301 54 S CA -0.441 57.805 58.200 0.077 0.000 0.984 54 S CB -0.042 63.242 63.200 0.139 0.000 0.954 54 S HN 0.251 nan 8.310 nan 0.000 0.572 55 T N 2.284 116.845 114.554 0.011 0.000 2.908 55 T HA 0.186 4.536 4.350 0.000 0.000 0.301 55 T C -0.036 174.649 174.700 -0.025 0.000 1.019 55 T CA 0.575 62.668 62.100 -0.012 0.000 1.152 55 T CB -0.417 68.454 68.868 0.006 0.000 0.966 55 T HN 0.477 nan 8.240 nan 0.000 0.540 56 M N 3.122 122.683 119.600 -0.065 0.000 2.294 56 M HA 0.270 4.750 4.480 0.000 0.000 0.335 56 M C 0.252 176.538 176.300 -0.024 0.000 1.079 56 M CA -0.792 54.466 55.300 -0.070 0.000 0.982 56 M CB 1.464 33.977 32.600 -0.145 0.000 1.651 56 M HN 0.540 nan 8.290 nan 0.000 0.437 57 D N 1.753 122.148 120.400 -0.009 0.000 2.389 57 D HA 0.274 4.914 4.640 0.000 0.000 0.247 57 D C -0.039 176.236 176.300 -0.042 0.000 1.128 57 D CA 0.221 54.211 54.000 -0.018 0.000 0.884 57 D CB 1.531 42.322 40.800 -0.014 0.000 1.194 57 D HN 0.808 nan 8.370 nan 0.000 0.441 58 A N 3.374 126.163 122.820 -0.052 0.000 2.358 58 A HA -0.038 4.282 4.320 0.000 0.000 0.223 58 A C 1.261 178.750 177.584 -0.157 0.000 1.218 58 A CA -0.094 51.886 52.037 -0.094 0.000 0.942 58 A CB 0.186 19.171 19.000 -0.025 0.000 1.005 58 A HN 0.489 nan 8.150 nan 0.000 0.514 59 Q N 1.228 120.964 119.800 -0.108 0.000 2.600 59 Q HA 0.203 4.543 4.340 0.000 0.000 0.276 59 Q C 0.139 176.066 176.000 -0.123 0.000 1.006 59 Q CA 1.155 56.898 55.803 -0.100 0.000 0.942 59 Q CB -0.606 28.098 28.738 -0.056 0.000 1.383 59 Q HN 0.741 nan 8.270 nan 0.000 0.414 60 E N -3.109 116.976 120.200 -0.191 0.000 2.384 60 E HA -0.027 4.323 4.350 0.000 0.000 0.274 60 E C 0.901 177.336 176.600 -0.275 0.000 1.095 60 E CA 0.239 56.531 56.400 -0.181 0.000 1.979 60 E CB -0.642 28.981 29.700 -0.127 0.000 2.946 60 E HN -0.002 nan 8.360 nan 0.000 1.059 61 V N 1.967 121.650 119.914 -0.387 0.000 2.490 61 V HA -0.215 3.905 4.120 0.000 0.000 0.250 61 V C 1.800 177.242 176.094 -1.087 0.000 1.061 61 V CA 2.527 64.439 62.300 -0.646 0.000 1.064 61 V CB -0.302 31.110 31.823 -0.685 0.000 0.670 61 V HN 0.328 nan 8.190 nan 0.000 0.461 62 E N -0.522 119.118 120.200 -0.933 0.000 2.160 62 E HA -0.208 4.142 4.350 0.000 0.000 0.195 62 E C 2.137 178.470 176.600 -0.445 0.000 0.991 62 E CA 1.852 57.747 56.400 -0.842 0.000 0.810 62 E CB -0.364 29.132 29.700 -0.340 0.000 0.742 62 E HN 0.661 nan 8.360 nan 0.000 0.466 63 T N 1.739 116.116 114.554 -0.295 0.000 2.684 63 T HA -0.151 4.199 4.350 0.000 0.000 0.267 63 T C 2.086 176.725 174.700 -0.102 0.000 1.036 63 T CA 1.046 63.059 62.100 -0.144 0.000 1.148 63 T CB -0.239 68.562 68.868 -0.111 0.000 0.863 63 T HN 0.122 nan 8.240 nan 0.000 0.436 64 I N 0.408 120.888 120.570 -0.150 0.000 2.179 64 I HA -0.156 4.014 4.170 0.000 0.000 0.242 64 I C 2.283 178.463 176.117 0.104 0.000 1.088 64 I CA 1.446 62.727 61.300 -0.033 0.000 1.357 64 I CB -0.343 37.632 38.000 -0.041 0.000 1.051 64 I HN 0.527 nan 8.210 nan 0.000 0.409 65 W N 0.191 121.496 121.300 0.009 0.000 3.345 65 W HA 0.228 4.888 4.660 0.000 0.000 0.282 65 W C 1.435 177.960 176.519 0.009 0.000 1.302 65 W CA -0.096 57.254 57.345 0.009 0.000 1.724 65 W CB -1.557 27.907 29.460 0.007 0.000 1.104 65 W HN -0.216 nan 8.180 nan 0.000 0.694 66 T N 1.024 115.731 114.554 0.255 0.000 3.044 66 T HA 0.017 4.367 4.350 0.000 0.000 0.237 66 T C 1.860 176.620 174.700 0.100 0.000 1.001 66 T CA 0.948 63.145 62.100 0.162 0.000 1.160 66 T CB 0.038 68.971 68.868 0.109 0.000 0.889 66 T HN -0.101 nan 8.240 nan 0.000 0.442 67 I N 1.672 122.284 120.570 0.069 0.000 2.179 67 I HA -0.072 4.098 4.170 0.000 0.000 0.242 67 I C 2.245 178.398 176.117 0.060 0.000 1.088 67 I CA 1.241 62.571 61.300 0.051 0.000 1.357 67 I CB -1.313 36.705 38.000 0.029 0.000 1.051 67 I HN 0.191 nan 8.210 nan 0.000 0.409 68 L N 0.721 121.990 121.223 0.076 0.000 1.976 68 L HA -0.123 4.217 4.340 0.000 0.000 0.209 68 L C -0.174 176.738 176.870 0.070 0.000 1.071 68 L CA 2.434 57.318 54.840 0.073 0.000 0.746 68 L CB -2.142 39.971 42.059 0.089 0.000 0.890 68 L HN 0.127 nan 8.230 nan 0.000 0.432 69 P HA -0.210 nan 4.420 nan 0.000 0.216 69 P C 1.518 178.852 177.300 0.057 0.000 1.153 69 P CA 1.972 65.110 63.100 0.063 0.000 0.858 69 P CB -0.089 31.653 31.700 0.069 0.000 0.789 70 A N -0.855 122.001 122.820 0.060 0.000 1.883 70 A HA -0.210 4.110 4.320 0.000 0.000 0.217 70 A C 2.252 179.867 177.584 0.051 0.000 1.186 70 A CA 1.614 53.682 52.037 0.052 0.000 0.624 70 A CB -1.661 17.369 19.000 0.049 0.000 0.822 70 A HN 0.108 nan 8.150 nan 0.000 0.444 71 I N -0.427 120.173 120.570 0.050 0.000 2.142 71 I HA -0.270 3.900 4.170 0.000 0.000 0.240 71 I C 2.323 178.473 176.117 0.055 0.000 1.078 71 I CA 1.474 62.804 61.300 0.050 0.000 1.343 71 I CB -0.334 37.694 38.000 0.046 0.000 1.046 71 I HN 0.318 nan 8.210 nan 0.000 0.405 72 I N 0.501 121.101 120.570 0.051 0.000 2.185 72 I HA -0.357 3.813 4.170 0.000 0.000 0.246 72 I C 2.411 178.563 176.117 0.058 0.000 1.088 72 I CA 1.647 62.974 61.300 0.045 0.000 1.347 72 I CB -0.375 37.642 38.000 0.027 0.000 1.041 72 I HN 0.231 nan 8.210 nan 0.000 0.415 73 L N -0.007 121.251 121.223 0.058 0.000 2.093 73 L HA -0.177 4.163 4.340 0.000 0.000 0.208 73 L C 2.469 179.392 176.870 0.089 0.000 1.085 73 L CA 1.234 56.115 54.840 0.069 0.000 0.755 73 L CB -0.378 41.716 42.059 0.058 0.000 0.904 73 L HN 0.226 nan 8.230 nan 0.000 0.435 74 I N -0.691 119.926 120.570 0.078 0.000 2.286 74 I HA -0.282 3.888 4.170 0.000 0.000 0.248 74 I C 2.186 178.366 176.117 0.106 0.000 1.115 74 I CA 0.892 62.240 61.300 0.080 0.000 1.392 74 I CB -0.184 37.852 38.000 0.060 0.000 1.065 74 I HN 0.176 nan 8.210 nan 0.000 0.418 75 L N 0.234 121.530 121.223 0.121 0.000 2.191 75 L HA -0.162 4.178 4.340 0.000 0.000 0.212 75 L C 2.235 179.292 176.870 0.311 0.000 1.103 75 L CA 1.777 56.724 54.840 0.178 0.000 0.769 75 L CB -0.689 41.470 42.059 0.166 0.000 0.908 75 L HN 0.221 nan 8.230 nan 0.000 0.438 76 I N -1.459 119.273 120.570 0.270 0.000 2.296 76 I HA -0.156 4.014 4.170 0.000 0.000 0.242 76 I C 2.591 178.917 176.117 0.349 0.000 1.087 76 I CA 0.845 62.363 61.300 0.363 0.000 1.393 76 I CB -0.633 37.494 38.000 0.212 0.000 1.093 76 I HN 0.145 nan 8.210 nan 0.000 0.421 77 A N 1.431 124.374 122.820 0.205 0.000 1.903 77 A HA -0.239 4.082 4.320 0.000 0.000 0.219 77 A C 2.188 179.826 177.584 0.091 0.000 1.191 77 A CA 1.831 53.948 52.037 0.132 0.000 0.638 77 A CB -0.896 18.160 19.000 0.093 0.000 0.823 77 A HN 0.284 nan 8.150 nan 0.000 0.451 78 L N 0.234 121.510 121.223 0.089 0.000 1.955 78 L HA -0.116 4.224 4.340 0.000 0.000 0.213 78 L C -0.137 176.740 176.870 0.011 0.000 1.072 78 L CA 2.638 57.504 54.840 0.043 0.000 0.755 78 L CB -1.937 40.145 42.059 0.037 0.000 0.888 78 L HN 0.269 nan 8.230 nan 0.000 0.432 79 P HA -0.144 nan 4.420 nan 0.000 0.216 79 P C 1.986 179.127 177.300 -0.266 0.000 1.150 79 P CA 1.590 64.671 63.100 -0.033 0.000 0.837 79 P CB -0.008 31.746 31.700 0.090 0.000 0.786 80 S N -0.650 114.817 115.700 -0.388 0.000 2.374 80 S HA -0.126 4.344 4.470 0.000 0.000 0.227 80 S C 1.895 176.302 174.600 -0.322 0.000 1.037 80 S CA 1.114 58.883 58.200 -0.718 0.000 1.024 80 S CB -0.799 62.228 63.200 -0.288 0.000 0.861 80 S HN 0.048 nan 8.310 nan 0.000 0.456 81 L N 0.792 121.947 121.223 -0.114 0.000 2.270 81 L HA 0.104 4.444 4.340 0.000 0.000 0.210 81 L C 2.742 179.673 176.870 0.101 0.000 1.104 81 L CA 0.773 55.633 54.840 0.034 0.000 0.804 81 L CB -0.493 41.625 42.059 0.099 0.000 0.937 81 L HN 0.355 nan 8.230 nan 0.000 0.450 82 R N 1.427 121.930 120.500 0.006 0.000 2.073 82 R HA -0.174 4.166 4.340 0.000 0.000 0.234 82 R C 2.187 178.486 176.300 -0.001 0.000 1.134 82 R CA 1.661 57.770 56.100 0.015 0.000 0.952 82 R CB -0.359 29.929 30.300 -0.020 0.000 0.850 82 R HN 0.265 nan 8.270 nan 0.000 0.433 83 I N 1.272 121.788 120.570 -0.091 0.000 2.208 83 I HA -0.297 3.873 4.170 0.000 0.000 0.245 83 I C 2.531 178.588 176.117 -0.100 0.000 1.097 83 I CA 0.878 62.109 61.300 -0.114 0.000 1.363 83 I CB -0.410 37.466 38.000 -0.207 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.413 84 L N 0.307 121.458 121.223 -0.119 0.000 1.989 84 L HA -0.266 4.074 4.340 0.000 0.000 0.211 84 L C 2.432 179.178 176.870 -0.207 0.000 1.071 84 L CA 2.100 56.832 54.840 -0.180 0.000 0.749 84 L CB -0.773 41.156 42.059 -0.217 0.000 0.890 84 L HN 0.124 nan 8.230 nan 0.000 0.431 85 Y N -0.994 119.265 120.300 -0.068 0.000 2.220 85 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 85 Y C 2.619 178.491 175.900 -0.047 0.000 1.129 85 Y CA 1.813 59.883 58.100 -0.050 0.000 1.161 85 Y CB -0.404 38.030 38.460 -0.044 0.000 0.997 85 Y HN 0.289 nan 8.280 nan 0.000 0.522 86 M N -0.278 119.376 119.600 0.090 0.000 2.144 86 M HA -0.292 4.188 4.480 0.000 0.000 0.260 86 M C 1.742 178.038 176.300 -0.008 0.000 1.067 86 M CA 1.946 57.264 55.300 0.030 0.000 1.095 86 M CB -0.321 32.286 32.600 0.011 0.000 1.365 86 M HN 0.328 nan 8.290 nan 0.000 0.406 87 M N 0.004 119.580 119.600 -0.040 0.000 2.159 87 M HA -0.203 4.277 4.480 0.000 0.000 0.263 87 M C 1.576 177.842 176.300 -0.057 0.000 1.063 87 M CA 2.095 57.360 55.300 -0.058 0.000 1.110 87 M CB -0.819 31.731 32.600 -0.084 0.000 1.374 87 M HN 0.381 nan 8.290 nan 0.000 0.411 88 D N 0.481 120.841 120.400 -0.067 0.000 2.194 88 D HA -0.044 4.596 4.640 0.000 0.000 0.204 88 D C 0.169 176.459 176.300 -0.016 0.000 0.964 88 D CA 0.351 54.312 54.000 -0.065 0.000 0.846 88 D CB 0.162 40.891 40.800 -0.118 0.000 0.962 88 D HN 0.238 nan 8.370 nan 0.000 0.490 89 E N 0.331 120.538 120.200 0.011 0.000 2.892 89 E HA -0.123 4.227 4.350 0.000 0.000 0.273 89 E C 0.151 176.752 176.600 0.001 0.000 0.921 89 E CA 0.061 56.471 56.400 0.018 0.000 0.968 89 E CB 0.478 30.188 29.700 0.017 0.000 0.941 89 E HN 0.345 nan 8.360 nan 0.000 0.492 90 I N 3.838 124.411 120.570 0.004 0.000 2.821 90 I HA -0.193 3.977 4.170 0.000 0.000 0.294 90 I C 1.465 177.579 176.117 -0.006 0.000 1.210 90 I CA 0.638 61.937 61.300 -0.002 0.000 1.430 90 I CB 0.076 38.077 38.000 0.001 0.000 1.356 90 I HN 0.517 nan 8.210 nan 0.000 0.563 91 N N 5.247 123.940 118.700 -0.011 0.000 2.273 91 N HA 0.029 4.769 4.740 0.000 0.000 0.192 91 N C -0.300 175.204 175.510 -0.010 0.000 1.132 91 N CA -0.029 53.013 53.050 -0.013 0.000 0.887 91 N CB 0.147 38.622 38.487 -0.021 0.000 1.048 91 N HN 0.606 nan 8.380 nan 0.000 0.490 92 N N 2.962 121.657 118.700 -0.008 0.000 2.665 92 N HA -0.106 4.634 4.740 0.000 0.000 0.306 92 N C -2.484 173.022 175.510 -0.006 0.000 1.244 92 N CA 0.403 53.450 53.050 -0.005 0.000 0.715 92 N CB -0.047 38.441 38.487 0.002 0.000 1.011 92 N HN 0.317 nan 8.380 nan 0.000 0.547 93 P HA 0.085 nan 4.420 nan 0.000 0.274 93 P C 0.352 177.653 177.300 0.001 0.000 1.231 93 P CA -0.279 62.811 63.100 -0.017 0.000 0.790 93 P CB 0.723 32.403 31.700 -0.033 0.000 0.951 94 S N 0.659 116.364 115.700 0.009 0.000 2.548 94 S HA 0.222 4.692 4.470 0.000 0.000 0.215 94 S C 0.512 175.146 174.600 0.057 0.000 0.976 94 S CA -0.075 58.151 58.200 0.045 0.000 0.908 94 S CB -0.244 62.991 63.200 0.059 0.000 0.781 94 S HN 0.419 nan 8.310 nan 0.000 0.519 95 L N 1.053 122.283 121.223 0.012 0.000 2.482 95 L HA 0.597 4.937 4.340 0.000 0.000 0.263 95 L C -1.608 175.233 176.870 -0.048 0.000 0.957 95 L CA 0.002 54.847 54.840 0.007 0.000 0.836 95 L CB 2.116 44.185 42.059 0.017 0.000 1.324 95 L HN -0.064 nan 8.230 nan 0.000 0.406 96 T N 3.905 118.417 114.554 -0.070 0.000 2.792 96 T HA 0.749 5.099 4.350 0.000 0.000 0.280 96 T C -0.927 173.680 174.700 -0.154 0.000 0.990 96 T CA -0.405 61.627 62.100 -0.113 0.000 0.960 96 T CB 1.492 70.298 68.868 -0.104 0.000 0.939 96 T HN 0.381 nan 8.240 nan 0.000 0.439 97 V N 3.721 123.489 119.914 -0.243 0.000 2.680 97 V HA 0.531 4.651 4.120 0.000 0.000 0.309 97 V C -0.171 175.727 176.094 -0.326 0.000 1.052 97 V CA -1.073 60.997 62.300 -0.383 0.000 0.908 97 V CB 2.107 33.552 31.823 -0.630 0.000 1.001 97 V HN 0.711 nan 8.190 nan 0.000 0.431 98 K N 1.291 121.521 120.400 -0.283 0.000 2.156 98 K HA 0.714 5.034 4.320 0.000 0.000 0.254 98 K C -0.525 175.897 176.600 -0.298 0.000 0.950 98 K CA -0.415 55.715 56.287 -0.262 0.000 0.849 98 K CB 1.973 34.364 32.500 -0.182 0.000 1.100 98 K HN 0.738 nan 8.250 nan 0.000 0.434 99 T N 2.312 116.625 114.554 -0.401 0.000 2.886 99 T HA 0.535 4.885 4.350 0.000 0.000 0.292 99 T C -1.251 173.253 174.700 -0.326 0.000 1.012 99 T CA -0.833 60.946 62.100 -0.536 0.000 0.982 99 T CB 0.631 68.995 68.868 -0.842 0.000 1.018 99 T HN 0.287 nan 8.240 nan 0.000 0.451 100 M N 3.453 122.877 119.600 -0.293 0.000 2.311 100 M HA 0.455 4.935 4.480 0.000 0.000 0.325 100 M C 0.637 176.639 176.300 -0.498 0.000 1.061 100 M CA -0.716 54.385 55.300 -0.332 0.000 0.957 100 M CB 1.171 33.566 32.600 -0.342 0.000 1.646 100 M HN 0.789 nan 8.290 nan 0.000 0.434 101 G N 2.900 111.336 108.800 -0.608 0.000 2.444 101 G HA2 0.587 4.547 3.960 0.000 0.000 0.268 101 G HA3 0.587 4.547 3.960 0.000 0.000 0.268 101 G C -0.584 173.373 174.900 -1.572 0.000 1.203 101 G CA -0.174 44.133 45.100 -1.322 0.000 0.835 101 G HN 0.770 nan 8.290 nan 0.000 0.543 102 H N 0.086 118.317 119.070 -1.398 0.000 2.985 102 H HA 0.278 4.834 4.556 0.000 0.000 0.360 102 H C -0.709 174.010 175.328 -1.016 0.000 1.221 102 H CA -0.642 54.769 56.048 -1.061 0.000 1.121 102 H CB 1.746 30.672 29.762 -1.393 0.000 1.854 102 H HN 0.423 nan 8.280 nan 0.000 0.551 103 Q N 1.211 120.609 119.800 -0.670 0.000 2.323 103 Q HA 0.115 4.455 4.340 0.000 0.000 0.257 103 Q C -0.730 174.924 176.000 -0.576 0.000 1.022 103 Q CA 0.043 55.075 55.803 -1.285 0.000 0.919 103 Q CB 1.070 28.803 28.738 -1.675 0.000 1.220 103 Q HN 0.354 nan 8.270 nan 0.000 0.427 104 W N 5.638 127.066 121.300 0.214 0.000 2.485 104 W HA 0.273 4.933 4.660 0.000 0.000 0.297 104 W C -0.846 175.713 176.519 0.066 0.000 0.999 104 W CA -0.625 56.758 57.345 0.065 0.000 1.512 104 W CB 0.499 30.057 29.460 0.163 0.000 1.322 104 W HN 0.606 nan 8.180 nan 0.000 0.419 105 Y N -0.481 119.650 120.300 -0.281 0.000 2.774 105 Y HA 0.596 5.146 4.550 -0.000 0.000 0.346 105 Y C -1.920 173.692 175.900 -0.479 0.000 1.222 105 Y CA -2.504 55.366 58.100 -0.384 0.000 1.088 105 Y CB 0.562 38.495 38.460 -0.878 0.000 1.354 105 Y HN 0.082 nan 8.280 nan 0.000 0.455 106 W N 1.850 123.157 121.300 0.011 0.000 2.606 106 W HA 0.735 5.395 4.660 0.000 0.000 0.332 106 W C -0.524 175.937 176.519 -0.097 0.000 1.052 106 W CA -0.622 56.632 57.345 -0.151 0.000 1.223 106 W CB 2.385 31.821 29.460 -0.040 0.000 1.383 106 W HN 0.713 nan 8.180 nan 0.000 0.524 107 S N 1.505 117.178 115.700 -0.044 0.000 2.537 107 S HA 0.723 5.193 4.470 0.000 0.000 0.301 107 S C -1.384 172.819 174.600 -0.661 0.000 1.092 107 S CA -0.711 57.418 58.200 -0.118 0.000 1.048 107 S CB 1.226 64.531 63.200 0.176 0.000 1.053 107 S HN 0.378 nan 8.310 nan 0.000 0.501 108 Y N -0.043 120.114 120.300 -0.240 0.000 2.524 108 Y HA 0.617 5.167 4.550 0.000 0.000 0.344 108 Y C 0.149 175.910 175.900 -0.231 0.000 1.012 108 Y CA -0.853 57.043 58.100 -0.339 0.000 1.068 108 Y CB 2.064 40.227 38.460 -0.494 0.000 1.249 108 Y HN 0.716 nan 8.280 nan 0.000 0.468 109 E N 1.859 122.072 120.200 0.021 0.000 2.278 109 E HA 0.331 4.681 4.350 0.000 0.000 0.272 109 E C -1.975 174.679 176.600 0.091 0.000 0.890 109 E CA -0.797 55.657 56.400 0.090 0.000 0.770 109 E CB 2.005 31.703 29.700 -0.002 0.000 1.212 109 E HN 0.580 nan 8.360 nan 0.000 0.415 110 Y N 1.142 121.509 120.300 0.112 0.000 2.526 110 Y HA 0.200 4.750 4.550 -0.000 0.000 0.328 110 Y C 0.690 176.620 175.900 0.050 0.000 0.995 110 Y CA -0.678 57.495 58.100 0.122 0.000 1.304 110 Y CB 1.594 40.207 38.460 0.255 0.000 1.096 110 Y HN 0.514 nan 8.280 nan 0.000 0.499 111 T N -3.552 111.065 114.554 0.104 0.000 3.200 111 T HA 0.072 4.422 4.350 0.000 0.000 0.284 111 T C 0.698 175.370 174.700 -0.048 0.000 1.009 111 T CA -0.287 61.837 62.100 0.041 0.000 0.907 111 T CB 0.080 68.966 68.868 0.030 0.000 1.120 111 T HN 0.309 nan 8.240 nan 0.000 0.534 112 D N 1.674 121.981 120.400 -0.154 0.000 2.116 112 D HA -0.087 4.553 4.640 0.000 0.000 0.193 112 D C 0.874 176.911 176.300 -0.439 0.000 0.998 112 D CA 1.839 55.596 54.000 -0.406 0.000 0.836 112 D CB 0.034 40.406 40.800 -0.713 0.000 0.951 112 D HN 0.668 nan 8.370 nan 0.000 0.449 113 Y N -0.830 119.522 120.300 0.087 0.000 3.012 113 Y HA 0.275 4.825 4.550 -0.000 0.000 0.236 113 Y C 1.058 176.981 175.900 0.039 0.000 1.017 113 Y CA -0.642 57.490 58.100 0.054 0.000 1.364 113 Y CB -0.184 38.303 38.460 0.045 0.000 1.491 113 Y HN -0.324 nan 8.280 nan 0.000 0.435 114 E N 1.804 122.138 120.200 0.224 0.000 2.369 114 E HA 0.131 4.481 4.350 0.000 0.000 0.255 114 E C -1.054 175.599 176.600 0.088 0.000 1.172 114 E CA -0.048 56.420 56.400 0.115 0.000 0.932 114 E CB 0.516 30.258 29.700 0.069 0.000 1.040 114 E HN 0.182 nan 8.360 nan 0.000 0.454 115 D N 1.240 121.680 120.400 0.067 0.000 2.518 115 D HA 0.173 4.813 4.640 0.000 0.000 0.230 115 D C -0.685 175.668 176.300 0.088 0.000 1.138 115 D CA -0.422 53.622 54.000 0.074 0.000 0.964 115 D CB -0.075 40.760 40.800 0.058 0.000 1.011 115 D HN 0.008 nan 8.370 nan 0.000 0.517 116 L N 2.178 123.476 121.223 0.125 0.000 2.305 116 L HA 0.626 4.966 4.340 0.000 0.000 0.281 116 L C -0.172 176.859 176.870 0.268 0.000 1.085 116 L CA -0.111 54.819 54.840 0.150 0.000 0.813 116 L CB 0.708 42.800 42.059 0.055 0.000 1.157 116 L HN 0.290 nan 8.230 nan 0.000 0.436 117 S N 3.995 119.865 115.700 0.284 0.000 2.565 117 S HA 0.896 5.366 4.470 0.000 0.000 0.269 117 S C -0.938 173.900 174.600 0.397 0.000 1.153 117 S CA -0.606 57.758 58.200 0.272 0.000 0.835 117 S CB 1.342 64.631 63.200 0.149 0.000 1.122 117 S HN 0.998 nan 8.310 nan 0.000 0.462 118 F N -1.273 118.854 119.950 0.295 0.000 2.807 118 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 118 F C -1.775 174.233 175.800 0.346 0.000 1.162 118 F CA -0.995 57.173 58.000 0.280 0.000 0.910 118 F CB 0.160 39.332 39.000 0.286 0.000 1.314 118 F HN 0.472 nan 8.300 nan 0.000 0.454 119 D N 0.552 121.254 120.400 0.502 0.000 2.268 119 D HA 0.523 5.163 4.640 0.000 0.000 0.249 119 D C -1.119 175.557 176.300 0.628 0.000 1.008 119 D CA -0.355 53.906 54.000 0.434 0.000 0.939 119 D CB 1.929 42.883 40.800 0.257 0.000 1.170 119 D HN 0.602 nan 8.370 nan 0.000 0.468 120 S N 0.889 116.905 115.700 0.526 0.000 2.789 120 S HA 0.412 4.882 4.470 0.000 0.000 0.286 120 S C -1.727 173.122 174.600 0.415 0.000 1.153 120 S CA -0.580 57.977 58.200 0.596 0.000 1.084 120 S CB -0.188 63.498 63.200 0.810 0.000 1.036 120 S HN 0.272 nan 8.310 nan 0.000 0.484 121 Y N 2.703 123.215 120.300 0.353 0.000 2.446 121 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 121 Y C 0.598 176.659 175.900 0.267 0.000 1.055 121 Y CA -0.944 57.330 58.100 0.290 0.000 1.101 121 Y CB 1.658 40.211 38.460 0.156 0.000 1.221 121 Y HN 0.595 nan 8.280 nan 0.000 0.460 122 M N 4.050 123.910 119.600 0.434 0.000 2.251 122 M HA 0.092 4.572 4.480 0.000 0.000 0.343 122 M C -0.867 175.585 176.300 0.252 0.000 1.245 122 M CA 0.173 55.671 55.300 0.329 0.000 1.061 122 M CB 0.182 32.973 32.600 0.317 0.000 1.723 122 M HN 0.422 nan 8.290 nan 0.000 0.449 123 I N 7.654 128.342 120.570 0.197 0.000 2.379 123 I HA 0.227 4.397 4.170 0.000 0.000 0.290 123 I C -2.036 174.136 176.117 0.091 0.000 1.063 123 I CA -2.062 59.317 61.300 0.131 0.000 1.351 123 I CB 0.060 38.127 38.000 0.112 0.000 1.410 123 I HN 0.453 nan 8.210 nan 0.000 0.505 124 P HA 0.070 nan 4.420 nan 0.000 0.265 124 P C 1.071 178.374 177.300 0.005 0.000 1.193 124 P CA 0.166 63.271 63.100 0.009 0.000 0.765 124 P CB 0.517 32.210 31.700 -0.011 0.000 0.823 125 T N 1.013 115.560 114.554 -0.013 0.000 2.721 125 T HA -0.214 4.136 4.350 0.000 0.000 0.268 125 T C 1.789 176.485 174.700 -0.006 0.000 1.038 125 T CA 2.264 64.361 62.100 -0.006 0.000 1.145 125 T CB -0.702 68.154 68.868 -0.019 0.000 0.858 125 T HN 0.624 nan 8.240 nan 0.000 0.459 126 S N 1.212 116.903 115.700 -0.015 0.000 2.442 126 S HA -0.083 4.387 4.470 0.000 0.000 0.236 126 S C 1.561 176.158 174.600 -0.004 0.000 1.007 126 S CA 1.008 59.200 58.200 -0.013 0.000 0.965 126 S CB -0.272 62.916 63.200 -0.021 0.000 0.773 126 S HN 0.646 nan 8.310 nan 0.000 0.504 127 E N 0.268 120.469 120.200 0.002 0.000 2.498 127 E HA 0.334 4.684 4.350 0.000 0.000 0.203 127 E C -0.398 176.213 176.600 0.019 0.000 1.013 127 E CA -0.368 56.037 56.400 0.009 0.000 0.927 127 E CB 0.260 29.966 29.700 0.010 0.000 1.012 127 E HN 0.505 nan 8.360 nan 0.000 0.482 128 L N 2.345 123.581 121.223 0.021 0.000 2.525 128 L HA 0.012 4.352 4.340 0.000 0.000 0.278 128 L C 0.475 177.357 176.870 0.019 0.000 1.218 128 L CA 0.480 55.335 54.840 0.026 0.000 0.878 128 L CB 0.135 42.209 42.059 0.024 0.000 1.127 128 L HN -0.097 nan 8.230 nan 0.000 0.492 129 K N 3.841 124.254 120.400 0.023 0.000 2.237 129 K HA 0.280 4.600 4.320 0.000 0.000 0.270 129 K C -2.236 174.372 176.600 0.014 0.000 1.015 129 K CA -1.658 54.639 56.287 0.018 0.000 0.949 129 K CB 0.293 32.806 32.500 0.020 0.000 0.976 129 K HN 0.275 nan 8.250 nan 0.000 0.472 130 P HA -0.026 nan 4.420 nan 0.000 0.269 130 P C 0.603 177.906 177.300 0.005 0.000 1.209 130 P CA 0.543 63.646 63.100 0.006 0.000 0.776 130 P CB 0.649 32.351 31.700 0.004 0.000 0.876 131 G N 0.920 109.721 108.800 0.002 0.000 2.253 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 131 G C 0.155 175.054 174.900 -0.002 0.000 0.998 131 G CA -0.172 44.927 45.100 -0.001 0.000 0.621 131 G HN 0.565 nan 8.290 nan 0.000 0.524 132 E N -0.133 120.071 120.200 0.007 0.000 2.349 132 E HA 0.570 4.920 4.350 0.000 0.000 0.262 132 E C 0.181 176.779 176.600 -0.003 0.000 1.088 132 E CA -0.508 55.901 56.400 0.014 0.000 0.899 132 E CB 0.911 30.633 29.700 0.036 0.000 1.044 132 E HN 0.290 nan 8.360 nan 0.000 0.420 133 L N 2.329 123.542 121.223 -0.018 0.000 2.264 133 L HA 0.320 4.660 4.340 0.000 0.000 0.289 133 L C 0.549 177.405 176.870 -0.022 0.000 1.044 133 L CA -0.471 54.331 54.840 -0.063 0.000 0.807 133 L CB 0.875 42.819 42.059 -0.192 0.000 1.192 133 L HN 0.346 nan 8.230 nan 0.000 0.425 134 R N 4.162 124.657 120.500 -0.010 0.000 2.502 134 R HA 0.082 4.422 4.340 0.000 0.000 0.292 134 R C 0.655 176.985 176.300 0.050 0.000 0.998 134 R CA 0.321 56.435 56.100 0.023 0.000 1.056 134 R CB 0.191 30.502 30.300 0.018 0.000 0.939 134 R HN 0.778 nan 8.270 nan 0.000 0.411 135 L N 2.507 123.791 121.223 0.102 0.000 5.060 135 L HA -0.342 3.998 4.340 0.000 0.000 0.408 135 L C 0.680 177.647 176.870 0.162 0.000 0.917 135 L CA 0.703 55.648 54.840 0.175 0.000 1.627 135 L CB -1.329 40.842 42.059 0.187 0.000 1.732 135 L HN 0.709 nan 8.230 nan 0.000 0.611 136 L N -0.974 120.321 121.223 0.121 0.000 2.547 136 L HA 0.224 4.564 4.340 0.000 0.000 0.218 136 L C 1.227 178.279 176.870 0.303 0.000 1.048 136 L CA -0.014 54.922 54.840 0.160 0.000 0.859 136 L CB 0.216 42.235 42.059 -0.067 0.000 1.128 136 L HN 0.110 nan 8.230 nan 0.000 0.483 137 E N 1.746 122.092 120.200 0.244 0.000 2.404 137 E HA 0.216 4.566 4.350 0.000 0.000 0.261 137 E C -0.289 176.458 176.600 0.245 0.000 1.074 137 E CA 0.067 56.635 56.400 0.279 0.000 0.917 137 E CB 1.592 31.405 29.700 0.189 0.000 0.965 137 E HN -0.012 nan 8.360 nan 0.000 0.433 138 V N -1.339 118.710 119.914 0.225 0.000 3.046 138 V HA 0.249 4.369 4.120 0.000 0.000 0.316 138 V C 0.835 177.051 176.094 0.203 0.000 1.104 138 V CA -0.762 61.684 62.300 0.245 0.000 1.006 138 V CB 1.764 33.758 31.823 0.286 0.000 1.058 138 V HN 0.572 nan 8.190 nan 0.000 0.440 139 D N 1.218 121.757 120.400 0.232 0.000 2.097 139 D HA -0.106 4.534 4.640 0.000 0.000 0.197 139 D C 0.326 176.720 176.300 0.157 0.000 0.984 139 D CA 1.255 55.363 54.000 0.179 0.000 0.826 139 D CB -0.483 40.430 40.800 0.188 0.000 0.973 139 D HN 0.589 nan 8.370 nan 0.000 0.460 140 N N 0.895 119.732 118.700 0.228 0.000 2.479 140 N HA 0.247 4.987 4.740 0.000 0.000 0.261 140 N C -0.400 175.244 175.510 0.224 0.000 0.979 140 N CA -0.431 52.713 53.050 0.156 0.000 0.930 140 N CB 1.928 40.494 38.487 0.131 0.000 1.172 140 N HN 0.127 nan 8.380 nan 0.000 0.499 141 R N 0.205 120.739 120.500 0.056 0.000 2.637 141 R HA 0.367 4.707 4.340 0.000 0.000 0.269 141 R C 0.018 176.323 176.300 0.010 0.000 1.089 141 R CA -0.586 55.516 56.100 0.002 0.000 1.177 141 R CB 0.842 31.081 30.300 -0.102 0.000 1.091 141 R HN 0.171 nan 8.270 nan 0.000 0.540 142 V N 2.903 122.771 119.914 -0.076 0.000 2.322 142 V HA 0.088 4.208 4.120 0.000 0.000 0.258 142 V C 0.170 176.209 176.094 -0.090 0.000 1.074 142 V CA -0.502 61.752 62.300 -0.076 0.000 0.909 142 V CB 0.801 32.448 31.823 -0.294 0.000 1.090 142 V HN 0.422 nan 8.190 nan 0.000 0.486 143 V N 7.333 127.105 119.914 -0.236 0.000 2.521 143 V HA 0.329 4.449 4.120 0.000 0.000 0.286 143 V C 0.132 176.148 176.094 -0.129 0.000 1.034 143 V CA 0.295 62.310 62.300 -0.475 0.000 1.045 143 V CB 0.795 31.745 31.823 -1.455 0.000 0.974 143 V HN 0.631 nan 8.190 nan 0.000 0.480 144 L N 6.791 127.949 121.223 -0.108 0.000 2.465 144 L HA 0.544 4.884 4.340 0.000 0.000 0.257 144 L C -2.647 174.050 176.870 -0.287 0.000 0.988 144 L CA -1.893 52.812 54.840 -0.225 0.000 0.827 144 L CB 3.454 45.438 42.059 -0.124 0.000 1.397 144 L HN 0.376 nan 8.230 nan 0.000 0.410 145 P HA 0.177 nan 4.420 nan 0.000 0.281 145 P C -0.926 176.295 177.300 -0.132 0.000 1.252 145 P CA -0.446 62.496 63.100 -0.263 0.000 0.778 145 P CB 0.854 32.347 31.700 -0.344 0.000 0.895 146 M N 0.397 119.970 119.600 -0.046 0.000 2.228 146 M HA 0.296 4.776 4.480 0.000 0.000 0.326 146 M C 0.261 176.544 176.300 -0.029 0.000 1.122 146 M CA 0.135 55.415 55.300 -0.034 0.000 1.161 146 M CB 0.073 32.672 32.600 -0.002 0.000 1.437 146 M HN 0.373 nan 8.290 nan 0.000 0.465 147 E N -0.419 119.760 120.200 -0.034 0.000 2.791 147 E HA -0.151 4.199 4.350 0.000 0.000 0.271 147 E C -1.190 175.397 176.600 -0.022 0.000 1.044 147 E CA 0.701 57.087 56.400 -0.022 0.000 0.814 147 E CB -1.228 28.471 29.700 -0.002 0.000 1.400 147 E HN 0.697 nan 8.360 nan 0.000 0.423 148 M N -0.264 119.312 119.600 -0.041 0.000 2.518 148 M HA 0.273 4.753 4.480 0.000 0.000 0.300 148 M C -0.025 176.244 176.300 -0.050 0.000 1.175 148 M CA -0.698 54.579 55.300 -0.038 0.000 0.890 148 M CB 2.005 34.578 32.600 -0.044 0.000 1.710 148 M HN -0.236 nan 8.290 nan 0.000 0.453 149 T N 3.641 118.173 114.554 -0.037 0.000 2.738 149 T HA 0.465 4.815 4.350 0.000 0.000 0.293 149 T C -0.006 174.665 174.700 -0.050 0.000 0.913 149 T CA 0.085 62.160 62.100 -0.041 0.000 1.103 149 T CB -0.510 68.341 68.868 -0.028 0.000 0.880 149 T HN 0.360 nan 8.240 nan 0.000 0.526 150 I N 2.998 123.529 120.570 -0.066 0.000 2.412 150 I HA 0.403 4.573 4.170 0.000 0.000 0.296 150 I C 0.625 176.692 176.117 -0.083 0.000 0.987 150 I CA -0.881 60.370 61.300 -0.082 0.000 1.180 150 I CB 1.558 39.495 38.000 -0.105 0.000 1.340 150 I HN 0.345 nan 8.210 nan 0.000 0.455 151 R N 6.752 127.197 120.500 -0.091 0.000 2.234 151 R HA 0.420 4.760 4.340 0.000 0.000 0.324 151 R C -0.980 175.226 176.300 -0.156 0.000 1.054 151 R CA -0.535 55.503 56.100 -0.104 0.000 0.912 151 R CB 0.627 30.873 30.300 -0.090 0.000 1.030 151 R HN 0.507 nan 8.270 nan 0.000 0.455 152 M N 6.018 125.507 119.600 -0.185 0.000 2.238 152 M HA 0.324 4.804 4.480 0.000 0.000 0.350 152 M C -0.680 175.456 176.300 -0.273 0.000 1.138 152 M CA -0.611 54.510 55.300 -0.299 0.000 1.040 152 M CB 1.460 33.790 32.600 -0.450 0.000 1.639 152 M HN 0.525 nan 8.290 nan 0.000 0.451 153 L N 3.380 124.430 121.223 -0.288 0.000 2.322 153 L HA 0.695 5.035 4.340 0.000 0.000 0.281 153 L C -0.645 176.059 176.870 -0.276 0.000 1.014 153 L CA -0.898 53.808 54.840 -0.223 0.000 0.815 153 L CB 1.943 43.899 42.059 -0.170 0.000 1.247 153 L HN 0.334 nan 8.230 nan 0.000 0.421 154 V N 2.013 121.797 119.914 -0.217 0.000 2.540 154 V HA 0.685 4.805 4.120 0.000 0.000 0.302 154 V C -0.179 175.852 176.094 -0.104 0.000 1.035 154 V CA -0.219 61.960 62.300 -0.202 0.000 0.873 154 V CB 1.780 33.516 31.823 -0.145 0.000 0.992 154 V HN 0.876 nan 8.190 nan 0.000 0.428 155 S N 2.540 118.185 115.700 -0.092 0.000 2.843 155 S HA 0.828 5.298 4.470 0.000 0.000 0.301 155 S C -1.079 173.463 174.600 -0.096 0.000 1.206 155 S CA -0.111 58.044 58.200 -0.075 0.000 0.875 155 S CB 2.058 65.199 63.200 -0.098 0.000 1.248 155 S HN 0.910 nan 8.310 nan 0.000 0.555 156 S N -0.512 115.112 115.700 -0.127 0.000 2.556 156 S HA 0.526 4.996 4.470 0.000 0.000 0.271 156 S C -0.986 173.491 174.600 -0.205 0.000 1.135 156 S CA -0.419 57.663 58.200 -0.197 0.000 0.858 156 S CB 1.720 64.876 63.200 -0.073 0.000 1.114 156 S HN 0.678 nan 8.310 nan 0.000 0.468 157 E N 1.076 121.099 120.200 -0.296 0.000 2.526 157 E HA 0.150 4.500 4.350 0.000 0.000 0.208 157 E C -0.456 176.071 176.600 -0.120 0.000 0.997 157 E CA 0.237 56.536 56.400 -0.169 0.000 0.961 157 E CB 0.513 30.154 29.700 -0.099 0.000 1.030 157 E HN 0.754 nan 8.360 nan 0.000 0.483 158 D N -1.075 119.241 120.400 -0.140 0.000 2.640 158 D HA 0.007 4.647 4.640 0.000 0.000 0.120 158 D C 0.636 176.860 176.300 -0.127 0.000 1.354 158 D CA -0.175 53.754 54.000 -0.118 0.000 1.528 158 D CB -0.013 40.705 40.800 -0.137 0.000 1.963 158 D HN -0.081 nan 8.370 nan 0.000 0.191 159 V N -0.544 119.266 119.914 -0.174 0.000 3.513 159 V HA 0.547 4.667 4.120 0.000 0.000 0.297 159 V C 0.410 176.312 176.094 -0.320 0.000 1.058 159 V CA -1.194 60.962 62.300 -0.241 0.000 1.003 159 V CB 0.208 31.865 31.823 -0.277 0.000 1.236 159 V HN 0.366 nan 8.190 nan 0.000 0.436 160 L N 1.892 122.925 121.223 -0.317 0.000 2.426 160 L HA 0.462 4.802 4.340 0.000 0.000 0.271 160 L C 0.431 176.968 176.870 -0.556 0.000 1.169 160 L CA -0.019 54.661 54.840 -0.267 0.000 0.836 160 L CB -0.101 41.869 42.059 -0.148 0.000 1.112 160 L HN 0.763 nan 8.230 nan 0.000 0.465 161 H N 0.818 119.869 119.070 -0.032 0.000 3.218 161 H HA 0.552 5.108 4.556 -0.000 0.000 0.303 161 H C -0.996 174.463 175.328 0.217 0.000 1.605 161 H CA -0.810 55.274 56.048 0.060 0.000 1.298 161 H CB 2.137 31.818 29.762 -0.134 0.000 1.856 161 H HN 0.458 nan 8.280 nan 0.000 0.656 162 S N -0.224 115.816 115.700 0.565 0.000 2.603 162 S HA 0.198 4.668 4.470 0.000 0.000 0.274 162 S C -2.072 172.862 174.600 0.556 0.000 1.168 162 S CA -0.654 57.826 58.200 0.466 0.000 0.963 162 S CB 0.748 64.112 63.200 0.273 0.000 1.078 162 S HN 0.484 nan 8.310 nan 0.000 0.477 163 W N 5.323 126.710 121.300 0.145 0.000 2.316 163 W HA 0.703 5.363 4.660 0.000 0.000 0.308 163 W C -0.390 176.053 176.519 -0.126 0.000 1.106 163 W CA -0.081 57.124 57.345 -0.233 0.000 1.262 163 W CB 0.850 30.029 29.460 -0.468 0.000 1.233 163 W HN 0.803 nan 8.180 nan 0.000 0.447 164 A N 4.652 127.204 122.820 -0.447 0.000 2.393 164 A HA 0.793 5.113 4.320 0.000 0.000 0.306 164 A C -1.877 175.394 177.584 -0.522 0.000 1.050 164 A CA -0.723 51.120 52.037 -0.323 0.000 0.724 164 A CB 1.708 20.641 19.000 -0.113 0.000 1.248 164 A HN 0.394 nan 8.150 nan 0.000 0.424 165 V N 4.224 123.914 119.914 -0.374 0.000 2.439 165 V HA 0.259 4.378 4.120 0.000 0.000 0.277 165 V C -2.108 173.912 176.094 -0.123 0.000 1.008 165 V CA -0.929 61.201 62.300 -0.284 0.000 0.846 165 V CB 1.427 33.034 31.823 -0.359 0.000 1.031 165 V HN 0.743 nan 8.190 nan 0.000 0.441 166 P HA -0.128 nan 4.420 nan 0.000 0.215 166 P C 1.799 179.103 177.300 0.007 0.000 1.157 166 P CA 1.733 64.834 63.100 0.000 0.000 0.868 166 P CB 0.219 31.938 31.700 0.033 0.000 0.788 167 S N -0.382 115.334 115.700 0.027 0.000 2.407 167 S HA -0.155 4.315 4.470 0.000 0.000 0.235 167 S C 1.662 176.211 174.600 -0.085 0.000 1.036 167 S CA 1.249 59.458 58.200 0.016 0.000 1.013 167 S CB -1.264 61.999 63.200 0.106 0.000 0.820 167 S HN 0.158 nan 8.310 nan 0.000 0.476 168 L N 0.646 121.805 121.223 -0.107 0.000 2.607 168 L HA 0.318 4.658 4.340 0.000 0.000 0.228 168 L C 1.511 178.325 176.870 -0.093 0.000 1.123 168 L CA 0.193 54.956 54.840 -0.128 0.000 0.890 168 L CB -0.443 41.536 42.059 -0.133 0.000 1.103 168 L HN 0.492 nan 8.230 nan 0.000 0.468 169 G N 1.366 110.118 108.800 -0.081 0.000 2.221 169 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 169 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 169 G C -0.092 174.780 174.900 -0.046 0.000 1.041 169 G CA 0.080 45.134 45.100 -0.076 0.000 0.807 169 G HN 0.248 nan 8.290 nan 0.000 0.502 170 L N -0.917 120.283 121.223 -0.037 0.000 2.334 170 L HA 0.858 5.198 4.340 0.000 0.000 0.273 170 L C 0.291 177.163 176.870 0.003 0.000 1.013 170 L CA -0.971 53.870 54.840 0.003 0.000 0.816 170 L CB 2.348 44.432 42.059 0.042 0.000 1.278 170 L HN 0.166 nan 8.230 nan 0.000 0.431 171 K N 1.419 121.850 120.400 0.051 0.000 2.610 171 K HA 0.381 4.701 4.320 0.000 0.000 0.274 171 K C -1.770 174.890 176.600 0.099 0.000 1.049 171 K CA -0.251 56.078 56.287 0.070 0.000 0.945 171 K CB 1.700 34.229 32.500 0.048 0.000 1.313 171 K HN 0.608 nan 8.250 nan 0.000 0.463 172 T N 2.908 117.555 114.554 0.155 0.000 2.937 172 T HA 0.231 4.581 4.350 0.000 0.000 0.297 172 T C -1.218 173.579 174.700 0.162 0.000 0.991 172 T CA -0.749 61.426 62.100 0.124 0.000 0.990 172 T CB 1.231 70.162 68.868 0.105 0.000 0.991 172 T HN 0.441 nan 8.240 nan 0.000 0.440 173 D N 2.283 122.756 120.400 0.121 0.000 2.368 173 D HA 0.477 5.117 4.640 0.000 0.000 0.240 173 D C -0.020 176.361 176.300 0.135 0.000 1.169 173 D CA -0.124 53.959 54.000 0.139 0.000 0.906 173 D CB 0.729 41.578 40.800 0.081 0.000 1.187 173 D HN 0.648 nan 8.370 nan 0.000 0.435 174 A N 1.948 124.872 122.820 0.173 0.000 2.360 174 A HA 0.553 4.873 4.320 0.000 0.000 0.309 174 A C -0.498 177.125 177.584 0.066 0.000 1.311 174 A CA -0.571 51.557 52.037 0.150 0.000 0.805 174 A CB -0.021 19.166 19.000 0.311 0.000 1.144 174 A HN 0.448 nan 8.150 nan 0.000 0.486 175 I N 4.564 125.141 120.570 0.012 0.000 2.433 175 I HA 0.389 4.559 4.170 0.000 0.000 0.292 175 I C -2.118 173.976 176.117 -0.039 0.000 1.001 175 I CA -2.331 58.958 61.300 -0.018 0.000 1.119 175 I CB 2.701 40.690 38.000 -0.018 0.000 1.289 175 I HN 0.432 nan 8.210 nan 0.000 0.438 176 P HA 0.061 nan 4.420 nan 0.000 0.269 176 P C 0.738 178.007 177.300 -0.050 0.000 1.215 176 P CA 0.407 63.469 63.100 -0.062 0.000 0.780 176 P CB 0.826 32.485 31.700 -0.067 0.000 0.898 177 G N 0.893 109.663 108.800 -0.050 0.000 2.189 177 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 177 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 177 G C 0.314 175.191 174.900 -0.039 0.000 0.975 177 G CA 0.341 45.416 45.100 -0.041 0.000 0.644 177 G HN 0.814 nan 8.290 nan 0.000 0.537 178 R N -0.920 119.555 120.500 -0.042 0.000 2.795 178 R HA 0.714 5.054 4.340 0.000 0.000 0.275 178 R C -1.613 174.659 176.300 -0.047 0.000 0.981 178 R CA -1.090 54.987 56.100 -0.039 0.000 0.917 178 R CB 1.172 31.452 30.300 -0.032 0.000 1.202 178 R HN 0.270 nan 8.270 nan 0.000 0.469 179 L N 3.631 124.825 121.223 -0.048 0.000 2.353 179 L HA 0.456 4.796 4.340 0.000 0.000 0.270 179 L C -1.439 175.395 176.870 -0.060 0.000 1.003 179 L CA -0.451 54.352 54.840 -0.062 0.000 0.862 179 L CB 1.119 43.141 42.059 -0.062 0.000 1.221 179 L HN 0.534 nan 8.230 nan 0.000 0.430 180 N N 3.213 121.875 118.700 -0.062 0.000 2.473 180 N HA 0.366 5.106 4.740 0.000 0.000 0.291 180 N C -1.022 174.443 175.510 -0.076 0.000 1.083 180 N CA -0.299 52.718 53.050 -0.054 0.000 0.951 180 N CB 1.825 40.293 38.487 -0.032 0.000 1.164 180 N HN 0.598 nan 8.380 nan 0.000 0.480 181 Q N 0.759 120.518 119.800 -0.068 0.000 2.333 181 Q HA 0.492 4.832 4.340 0.000 0.000 0.267 181 Q C -1.083 174.877 176.000 -0.068 0.000 1.012 181 Q CA -0.472 55.282 55.803 -0.081 0.000 0.824 181 Q CB 1.355 30.051 28.738 -0.070 0.000 1.290 181 Q HN 0.564 nan 8.270 nan 0.000 0.449 182 T N 1.268 115.775 114.554 -0.078 0.000 2.864 182 T HA 0.689 5.039 4.350 0.000 0.000 0.289 182 T C -0.969 173.697 174.700 -0.056 0.000 1.082 182 T CA -0.181 61.890 62.100 -0.049 0.000 1.009 182 T CB 1.742 70.605 68.868 -0.008 0.000 1.234 182 T HN 0.764 nan 8.240 nan 0.000 0.526 183 T N 0.516 115.046 114.554 -0.039 0.000 2.908 183 T HA 0.772 5.122 4.350 0.000 0.000 0.290 183 T C -1.001 173.682 174.700 -0.028 0.000 1.034 183 T CA -0.830 61.244 62.100 -0.044 0.000 1.010 183 T CB 1.374 70.215 68.868 -0.045 0.000 1.068 183 T HN 0.612 nan 8.240 nan 0.000 0.481 184 L N 2.368 123.570 121.223 -0.035 0.000 2.408 184 L HA 0.802 5.142 4.340 0.000 0.000 0.268 184 L C -1.309 175.529 176.870 -0.054 0.000 0.986 184 L CA -0.935 53.890 54.840 -0.026 0.000 0.820 184 L CB 2.004 44.065 42.059 0.004 0.000 1.303 184 L HN 0.772 nan 8.230 nan 0.000 0.411 185 M N 4.376 123.935 119.600 -0.068 0.000 2.206 185 M HA 0.264 4.744 4.480 0.000 0.000 0.272 185 M C -1.554 174.683 176.300 -0.105 0.000 1.012 185 M CA -0.056 55.198 55.300 -0.076 0.000 0.986 185 M CB 1.847 34.412 32.600 -0.059 0.000 1.740 185 M HN 0.622 nan 8.290 nan 0.000 0.472 186 S N 1.826 117.455 115.700 -0.118 0.000 2.438 186 S HA 0.395 4.865 4.470 0.000 0.000 0.293 186 S C 0.886 175.423 174.600 -0.105 0.000 1.141 186 S CA -0.282 57.820 58.200 -0.163 0.000 1.080 186 S CB 0.934 64.006 63.200 -0.213 0.000 0.978 186 S HN 0.736 nan 8.310 nan 0.000 0.479 187 S N 4.374 120.012 115.700 -0.103 0.000 2.474 187 S HA 0.127 4.597 4.470 0.000 0.000 0.235 187 S C 0.649 175.230 174.600 -0.031 0.000 0.997 187 S CA 0.749 58.915 58.200 -0.056 0.000 0.949 187 S CB -0.019 63.151 63.200 -0.050 0.000 0.766 187 S HN 0.653 nan 8.310 nan 0.000 0.517 188 R N 0.525 121.003 120.500 -0.037 0.000 2.771 188 R HA 0.395 4.735 4.340 0.000 0.000 0.274 188 R C -3.066 173.288 176.300 0.089 0.000 0.987 188 R CA -2.138 53.982 56.100 0.034 0.000 0.908 188 R CB 1.426 31.773 30.300 0.078 0.000 1.213 188 R HN 0.018 nan 8.270 nan 0.000 0.468 189 P HA 0.360 nan 4.420 nan 0.000 0.274 189 P C -0.099 177.312 177.300 0.186 0.000 1.256 189 P CA 0.054 63.215 63.100 0.102 0.000 0.795 189 P CB 1.057 32.768 31.700 0.019 0.000 1.038 190 G N -0.967 107.883 108.800 0.084 0.000 2.357 190 G HA2 0.173 4.133 3.960 0.000 0.000 0.289 190 G HA3 0.173 4.133 3.960 0.000 0.000 0.289 190 G C -2.019 172.655 174.900 -0.376 0.000 1.302 190 G CA -0.850 44.158 45.100 -0.154 0.000 0.936 190 G HN 0.474 nan 8.290 nan 0.000 0.513 191 L N 0.421 121.242 121.223 -0.670 0.000 2.305 191 L HA 0.615 4.955 4.340 0.000 0.000 0.284 191 L C -1.070 175.180 176.870 -1.032 0.000 1.013 191 L CA -0.705 53.763 54.840 -0.619 0.000 0.819 191 L CB 1.502 43.361 42.059 -0.334 0.000 1.227 191 L HN 0.569 nan 8.230 nan 0.000 0.417 192 Y N 2.063 122.226 120.300 -0.229 0.000 2.350 192 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 192 Y C -0.567 175.178 175.900 -0.258 0.000 0.961 192 Y CA -0.660 57.365 58.100 -0.125 0.000 1.100 192 Y CB 1.688 40.090 38.460 -0.097 0.000 1.179 192 Y HN 0.327 nan 8.280 nan 0.000 0.454 193 Y N 1.010 121.319 120.300 0.016 0.000 2.457 193 Y HA 0.816 5.366 4.550 0.000 0.000 0.333 193 Y C 0.643 176.488 175.900 -0.092 0.000 1.119 193 Y CA -0.849 57.223 58.100 -0.046 0.000 1.143 193 Y CB 2.317 40.758 38.460 -0.033 0.000 1.230 193 Y HN 0.716 nan 8.280 nan 0.000 0.469 194 G N 0.934 109.743 108.800 0.015 0.000 2.660 194 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 194 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 194 G C -2.039 172.827 174.900 -0.056 0.000 1.432 194 G CA -0.933 44.101 45.100 -0.110 0.000 0.807 194 G HN 0.467 nan 8.290 nan 0.000 0.485 195 Q N -0.988 118.781 119.800 -0.051 0.000 2.423 195 Q HA 0.440 4.780 4.340 0.000 0.000 0.278 195 Q C -0.692 175.362 176.000 0.090 0.000 1.097 195 Q CA -0.764 55.056 55.803 0.030 0.000 0.809 195 Q CB 2.990 31.718 28.738 -0.016 0.000 1.391 195 Q HN 0.709 nan 8.270 nan 0.000 0.428 196 C N 1.071 120.517 119.300 0.243 0.000 2.590 196 C HA 0.132 4.592 4.460 0.000 0.000 0.411 196 C C 0.726 175.862 174.990 0.244 0.000 1.420 196 C CA 0.392 59.657 59.018 0.411 0.000 1.643 196 C CB -0.712 27.291 27.740 0.437 0.000 2.528 196 C HN 0.778 nan 8.230 nan 0.000 0.606 197 S N 3.108 119.005 115.700 0.328 0.000 2.741 197 S HA 0.246 4.716 4.470 0.000 0.000 0.247 197 S C -0.502 174.270 174.600 0.287 0.000 1.050 197 S CA -0.113 58.244 58.200 0.260 0.000 1.025 197 S CB -0.142 63.146 63.200 0.146 0.000 0.897 197 S HN 0.871 nan 8.310 nan 0.000 0.508 198 E N 1.463 121.879 120.200 0.360 0.000 2.278 198 E HA 0.354 4.704 4.350 0.000 0.000 0.272 198 E C -0.750 175.741 176.600 -0.181 0.000 0.890 198 E CA -0.522 55.940 56.400 0.104 0.000 0.770 198 E CB 0.967 30.702 29.700 0.058 0.000 1.212 198 E HN 0.250 nan 8.360 nan 0.000 0.415 199 I N 5.322 125.576 120.570 -0.525 0.000 2.845 199 I HA -0.079 4.091 4.170 0.000 0.000 0.290 199 I C 0.352 176.235 176.117 -0.390 0.000 1.202 199 I CA 0.542 61.343 61.300 -0.833 0.000 1.406 199 I CB 0.032 37.729 38.000 -0.504 0.000 1.383 199 I HN 0.849 nan 8.210 nan 0.000 0.549 200 C N 4.833 123.996 119.300 -0.229 0.000 3.365 200 C HA 0.773 5.233 4.460 0.000 0.000 0.266 200 C C 0.628 175.826 174.990 0.348 0.000 1.631 200 C CA 0.061 59.056 59.018 -0.038 0.000 1.789 200 C CB -1.083 26.547 27.740 -0.184 0.000 3.088 200 C HN 1.159 nan 8.230 nan 0.000 0.547 201 G N 1.365 110.318 108.800 0.254 0.000 2.409 201 G HA2 0.034 3.994 3.960 0.000 0.000 0.421 201 G HA3 0.034 3.994 3.960 0.000 0.000 0.421 201 G C 0.512 175.460 174.900 0.081 0.000 1.259 201 G CA -0.017 45.289 45.100 0.344 0.000 1.011 201 G HN 0.592 nan 8.290 nan 0.000 0.497 202 S N 0.054 115.680 115.700 -0.123 0.000 2.389 202 S HA -0.165 4.305 4.470 0.000 0.000 0.231 202 S C 1.437 175.722 174.600 -0.525 0.000 1.052 202 S CA 1.817 59.804 58.200 -0.355 0.000 1.053 202 S CB -0.211 62.684 63.200 -0.507 0.000 0.886 202 S HN 0.601 nan 8.310 nan 0.000 0.456 203 N N -0.070 117.862 118.700 -1.280 0.000 2.275 203 N HA 0.113 4.853 4.740 0.000 0.000 0.236 203 N C 0.808 176.118 175.510 -0.333 0.000 1.154 203 N CA 0.004 52.565 53.050 -0.815 0.000 0.866 203 N CB 0.293 38.225 38.487 -0.926 0.000 1.093 203 N HN 0.409 nan 8.380 nan 0.000 0.515 204 H N 1.543 120.457 119.070 -0.260 0.000 2.321 204 H HA -0.095 4.461 4.556 0.000 0.000 0.295 204 H C 1.486 176.728 175.328 -0.142 0.000 1.102 204 H CA 2.209 58.253 56.048 -0.007 0.000 1.266 204 H CB 0.022 29.780 29.762 -0.007 0.000 1.363 204 H HN 0.032 nan 8.280 nan 0.000 0.492 205 S N -0.878 114.470 115.700 -0.588 0.000 2.603 205 S HA 0.013 4.483 4.470 0.000 0.000 0.229 205 S C 0.193 174.279 174.600 -0.857 0.000 0.972 205 S CA 0.479 58.109 58.200 -0.950 0.000 0.935 205 S CB -0.073 62.366 63.200 -1.268 0.000 0.769 205 S HN 0.435 nan 8.310 nan 0.000 0.536 206 F N 1.752 121.707 119.950 0.009 0.000 2.688 206 F HA 0.427 4.954 4.527 0.000 0.000 0.376 206 F C 0.138 176.041 175.800 0.172 0.000 1.428 206 F CA -0.744 57.300 58.000 0.072 0.000 1.156 206 F CB 0.232 39.251 39.000 0.032 0.000 1.141 206 F HN 0.096 nan 8.300 nan 0.000 0.521 207 M N 0.652 120.434 119.600 0.304 0.000 2.542 207 M HA 0.480 4.960 4.480 0.000 0.000 0.273 207 M C -3.389 173.189 176.300 0.463 0.000 1.296 207 M CA -1.497 54.014 55.300 0.351 0.000 0.631 207 M CB 1.130 33.875 32.600 0.242 0.000 1.747 207 M HN -0.247 nan 8.290 nan 0.000 0.378 208 P HA 0.574 nan 4.420 nan 0.000 0.279 208 P C -0.881 176.613 177.300 0.322 0.000 1.276 208 P CA -0.236 63.056 63.100 0.321 0.000 0.801 208 P CB 1.680 33.534 31.700 0.257 0.000 1.127 209 I N -0.244 120.378 120.570 0.086 0.000 2.465 209 I HA 0.312 4.482 4.170 0.000 0.000 0.291 209 I C -0.583 175.467 176.117 -0.111 0.000 1.014 209 I CA -0.738 60.496 61.300 -0.110 0.000 1.093 209 I CB 2.123 39.734 38.000 -0.649 0.000 1.267 209 I HN 0.001 nan 8.210 nan 0.000 0.431 210 V N 6.814 126.658 119.914 -0.116 0.000 2.525 210 V HA 0.462 4.582 4.120 0.000 0.000 0.299 210 V C -0.256 175.695 176.094 -0.239 0.000 1.034 210 V CA -0.650 61.462 62.300 -0.313 0.000 0.863 210 V CB 1.644 33.244 31.823 -0.372 0.000 0.999 210 V HN 0.445 nan 8.190 nan 0.000 0.423 211 L N 3.500 124.582 121.223 -0.236 0.000 2.325 211 L HA 0.677 5.017 4.340 0.000 0.000 0.279 211 L C 0.065 176.853 176.870 -0.138 0.000 1.054 211 L CA -0.381 54.389 54.840 -0.116 0.000 0.804 211 L CB 1.687 43.744 42.059 -0.004 0.000 1.200 211 L HN 0.734 nan 8.230 nan 0.000 0.436 212 E N 3.299 123.426 120.200 -0.122 0.000 2.186 212 E HA 0.340 4.690 4.350 0.000 0.000 0.255 212 E C -1.496 175.056 176.600 -0.080 0.000 0.881 212 E CA -0.656 55.663 56.400 -0.134 0.000 0.752 212 E CB 1.164 30.750 29.700 -0.189 0.000 1.176 212 E HN 0.389 nan 8.360 nan 0.000 0.421 213 L N 5.830 127.053 121.223 -0.000 0.000 2.264 213 L HA 0.466 4.806 4.340 0.000 0.000 0.289 213 L C -0.071 176.796 176.870 -0.004 0.000 1.044 213 L CA -0.607 54.247 54.840 0.023 0.000 0.807 213 L CB 0.795 42.925 42.059 0.118 0.000 1.192 213 L HN 0.517 nan 8.230 nan 0.000 0.425 214 V N 2.527 122.436 119.914 -0.007 0.000 3.130 214 V HA 0.706 4.826 4.120 0.000 0.000 0.310 214 V C -2.709 173.429 176.094 0.073 0.000 1.158 214 V CA -2.614 59.685 62.300 -0.000 0.000 1.029 214 V CB 2.026 33.855 31.823 0.010 0.000 1.057 214 V HN 0.475 nan 8.190 nan 0.000 0.436 215 P HA 0.150 nan 4.420 nan 0.000 0.267 215 P C 0.745 178.207 177.300 0.269 0.000 1.200 215 P CA -0.100 63.116 63.100 0.193 0.000 0.772 215 P CB 0.610 32.479 31.700 0.281 0.000 0.855 216 L N 4.363 125.713 121.223 0.212 0.000 2.021 216 L HA -0.248 4.092 4.340 0.000 0.000 0.215 216 L C 1.947 178.999 176.870 0.302 0.000 1.074 216 L CA 2.062 57.060 54.840 0.264 0.000 0.760 216 L CB -0.880 41.290 42.059 0.186 0.000 0.889 216 L HN 0.276 nan 8.230 nan 0.000 0.433 217 K N -1.187 119.338 120.400 0.207 0.000 2.074 217 K HA -0.235 4.085 4.320 0.000 0.000 0.209 217 K C 2.156 178.798 176.600 0.070 0.000 1.048 217 K CA 2.279 58.622 56.287 0.093 0.000 0.926 217 K CB -0.556 31.940 32.500 -0.006 0.000 0.713 217 K HN 0.427 nan 8.250 nan 0.000 0.444 218 Y N -0.343 120.037 120.300 0.133 0.000 2.242 218 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 218 Y C 2.170 178.195 175.900 0.208 0.000 1.137 218 Y CA 1.118 59.300 58.100 0.137 0.000 1.181 218 Y CB -0.451 38.074 38.460 0.107 0.000 0.989 218 Y HN 0.045 nan 8.280 nan 0.000 0.527 219 F N 1.400 121.507 119.950 0.261 0.000 2.095 219 F HA -0.244 4.283 4.527 0.000 0.000 0.298 219 F C 2.003 177.990 175.800 0.312 0.000 1.104 219 F CA 1.924 60.078 58.000 0.256 0.000 1.232 219 F CB -0.459 38.659 39.000 0.196 0.000 0.987 219 F HN 0.077 nan 8.300 nan 0.000 0.475 220 E N 0.015 120.266 120.200 0.085 0.000 2.077 220 E HA -0.235 4.115 4.350 0.000 0.000 0.193 220 E C 2.222 178.785 176.600 -0.062 0.000 0.989 220 E CA 1.353 57.726 56.400 -0.045 0.000 0.800 220 E CB -0.228 29.500 29.700 0.047 0.000 0.746 220 E HN 0.411 nan 8.360 nan 0.000 0.452 221 K N 0.215 120.619 120.400 0.005 0.000 2.009 221 K HA -0.215 4.105 4.320 0.000 0.000 0.210 221 K C 1.866 178.471 176.600 0.008 0.000 1.049 221 K CA 1.662 57.947 56.287 -0.004 0.000 0.929 221 K CB -0.290 32.219 32.500 0.015 0.000 0.714 221 K HN 0.216 nan 8.250 nan 0.000 0.440 222 W N 1.437 122.668 121.300 -0.114 0.000 2.338 222 W HA -0.213 4.447 4.660 0.000 0.000 0.304 222 W C 2.015 178.388 176.519 -0.244 0.000 1.212 222 W CA 1.847 59.102 57.345 -0.150 0.000 1.264 222 W CB -0.303 29.090 29.460 -0.112 0.000 1.142 222 W HN -0.047 nan 8.180 nan 0.000 0.512 223 S N 0.747 116.190 115.700 -0.429 0.000 2.359 223 S HA -0.235 4.235 4.470 0.000 0.000 0.224 223 S C 2.087 176.408 174.600 -0.465 0.000 1.035 223 S CA 1.722 59.538 58.200 -0.639 0.000 1.018 223 S CB -1.257 61.678 63.200 -0.442 0.000 0.876 223 S HN 0.457 nan 8.310 nan 0.000 0.448 224 A N 2.276 124.922 122.820 -0.289 0.000 1.852 224 A HA -0.210 4.110 4.320 0.000 0.000 0.217 224 A C 2.410 179.839 177.584 -0.259 0.000 1.215 224 A CA 2.791 54.697 52.037 -0.219 0.000 0.641 224 A CB -1.553 17.362 19.000 -0.142 0.000 0.838 224 A HN 0.692 nan 8.150 nan 0.000 0.450 225 S N -1.488 114.060 115.700 -0.253 0.000 2.440 225 S HA -0.186 4.284 4.470 0.000 0.000 0.240 225 S C 1.518 175.943 174.600 -0.293 0.000 1.014 225 S CA 1.996 60.064 58.200 -0.220 0.000 0.980 225 S CB -0.390 62.715 63.200 -0.159 0.000 0.775 225 S HN 0.498 nan 8.310 nan 0.000 0.499 226 M N 1.025 120.327 119.600 -0.496 0.000 2.453 226 M HA 0.474 4.954 4.480 0.000 0.000 0.239 226 M C 0.203 176.288 176.300 -0.359 0.000 1.151 226 M CA -0.592 54.380 55.300 -0.548 0.000 0.989 226 M CB -0.682 31.242 32.600 -1.127 0.000 1.548 226 M HN 0.273 nan 8.290 nan 0.000 0.479 227 L N 0.000 121.060 121.223 -0.272 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 227 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502