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 2ein_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 0.000 177.521 177.584 -0.105 0.000 1.274 2 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 2 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 3 Y N -0.385 119.912 120.300 -0.005 0.000 2.568 3 Y HA 0.824 5.374 4.550 0.000 0.000 0.327 3 Y C -2.562 173.331 175.900 -0.012 0.000 1.163 3 Y CA -3.181 54.911 58.100 -0.012 0.000 1.219 3 Y CB -0.244 38.213 38.460 -0.004 0.000 1.308 3 Y HN 0.418 nan 8.280 nan 0.000 0.503 4 P HA 0.141 nan 4.420 nan 0.000 0.268 4 P C -0.417 176.950 177.300 0.113 0.000 1.205 4 P CA 0.088 63.237 63.100 0.082 0.000 0.771 4 P CB 0.357 32.097 31.700 0.067 0.000 0.858 5 M N -1.094 118.533 119.600 0.044 0.000 2.537 5 M HA -0.252 4.228 4.480 0.000 0.000 0.205 5 M C -0.004 176.332 176.300 0.059 0.000 0.450 5 M CA 0.750 56.078 55.300 0.047 0.000 0.553 5 M CB -1.142 31.498 32.600 0.067 0.000 2.046 5 M HN 0.538 nan 8.290 nan 0.000 0.797 6 Q N 0.304 120.078 119.800 -0.043 0.000 2.293 6 Q HA 0.405 4.745 4.340 0.000 0.000 0.251 6 Q C 0.646 176.594 176.000 -0.087 0.000 0.930 6 Q CA -0.298 55.421 55.803 -0.140 0.000 0.893 6 Q CB 0.970 29.366 28.738 -0.569 0.000 1.215 6 Q HN 0.614 nan 8.270 nan 0.000 0.425 7 L N 2.240 123.443 121.223 -0.032 0.000 2.356 7 L HA 0.318 4.658 4.340 0.000 0.000 0.193 7 L C 1.266 178.079 176.870 -0.096 0.000 1.087 7 L CA 0.534 55.352 54.840 -0.037 0.000 0.817 7 L CB -0.383 41.687 42.059 0.018 0.000 1.035 7 L HN 0.765 nan 8.230 nan 0.000 0.482 8 G N -0.695 108.062 108.800 -0.071 0.000 2.829 8 G HA2 0.245 4.205 3.960 0.000 0.000 0.173 8 G HA3 0.245 4.205 3.960 0.000 0.000 0.173 8 G C -0.665 174.110 174.900 -0.209 0.000 1.476 8 G CA -0.513 44.493 45.100 -0.155 0.000 1.072 8 G HN -0.106 nan 8.290 nan 0.000 0.577 9 F N 0.447 120.357 119.950 -0.067 0.000 2.371 9 F HA 0.285 4.812 4.527 0.000 0.000 0.329 9 F C 1.166 176.949 175.800 -0.028 0.000 1.107 9 F CA -0.546 57.407 58.000 -0.078 0.000 1.137 9 F CB 1.175 40.126 39.000 -0.082 0.000 1.214 9 F HN 0.231 nan 8.300 nan 0.000 0.536 10 Q N 1.640 121.577 119.800 0.229 0.000 2.361 10 Q HA 0.012 4.352 4.340 0.000 0.000 0.276 10 Q C -0.896 175.201 176.000 0.162 0.000 1.022 10 Q CA -0.452 55.441 55.803 0.150 0.000 0.898 10 Q CB 0.402 29.203 28.738 0.106 0.000 1.246 10 Q HN 0.451 nan 8.270 nan 0.000 0.410 11 D N 1.256 121.767 120.400 0.185 0.000 2.571 11 D HA 0.055 4.695 4.640 0.000 0.000 0.231 11 D C -0.426 175.909 176.300 0.059 0.000 1.133 11 D CA 0.368 54.446 54.000 0.130 0.000 0.862 11 D CB 0.440 41.320 40.800 0.134 0.000 1.179 11 D HN 0.557 nan 8.370 nan 0.000 0.474 12 A N 2.494 125.327 122.820 0.021 0.000 2.491 12 A HA 0.239 4.559 4.320 0.000 0.000 0.261 12 A C 1.145 178.693 177.584 -0.059 0.000 1.101 12 A CA 0.009 52.023 52.037 -0.039 0.000 0.772 12 A CB 0.192 19.172 19.000 -0.033 0.000 1.043 12 A HN 0.577 nan 8.150 nan 0.000 0.501 13 T N 1.340 115.813 114.554 -0.136 0.000 3.034 13 T HA 0.091 4.441 4.350 0.000 0.000 0.248 13 T C 1.092 175.679 174.700 -0.189 0.000 1.040 13 T CA 0.971 62.939 62.100 -0.219 0.000 1.107 13 T CB -0.066 68.483 68.868 -0.531 0.000 0.932 13 T HN 0.872 nan 8.240 nan 0.000 0.474 14 S N 1.416 117.019 115.700 -0.162 0.000 2.722 14 S HA 0.431 4.901 4.470 0.000 0.000 0.292 14 S C -2.344 172.209 174.600 -0.079 0.000 1.135 14 S CA -1.442 56.687 58.200 -0.119 0.000 1.003 14 S CB 1.566 64.696 63.200 -0.118 0.000 1.067 14 S HN -0.119 nan 8.310 nan 0.000 0.546 15 P HA 0.073 nan 4.420 nan 0.000 0.222 15 P C 1.272 178.553 177.300 -0.032 0.000 1.153 15 P CA 0.270 63.348 63.100 -0.037 0.000 0.798 15 P CB 0.027 31.710 31.700 -0.029 0.000 0.796 16 I N -0.855 119.689 120.570 -0.044 0.000 2.202 16 I HA -0.158 4.013 4.170 0.000 0.000 0.242 16 I C 2.066 178.151 176.117 -0.054 0.000 1.091 16 I CA 1.721 62.995 61.300 -0.043 0.000 1.368 16 I CB -1.104 36.865 38.000 -0.053 0.000 1.058 16 I HN 0.038 nan 8.210 nan 0.000 0.410 17 M N 0.488 120.037 119.600 -0.084 0.000 2.374 17 M HA -0.136 4.344 4.480 0.000 0.000 0.264 17 M C 1.882 178.128 176.300 -0.090 0.000 1.067 17 M CA 1.513 56.739 55.300 -0.124 0.000 1.103 17 M CB -0.537 31.968 32.600 -0.158 0.000 1.402 17 M HN 0.139 nan 8.290 nan 0.000 0.444 18 E N -0.691 119.483 120.200 -0.043 0.000 2.208 18 E HA -0.185 4.165 4.350 0.000 0.000 0.193 18 E C 1.668 178.300 176.600 0.054 0.000 0.988 18 E CA 0.849 57.249 56.400 -0.001 0.000 0.828 18 E CB 0.113 29.810 29.700 -0.004 0.000 0.763 18 E HN 0.503 nan 8.360 nan 0.000 0.478 19 E N 0.721 120.951 120.200 0.051 0.000 2.046 19 E HA -0.082 4.268 4.350 0.000 0.000 0.190 19 E C 1.981 178.684 176.600 0.172 0.000 0.982 19 E CA 0.682 57.152 56.400 0.116 0.000 0.800 19 E CB -0.067 29.671 29.700 0.063 0.000 0.756 19 E HN 0.166 nan 8.360 nan 0.000 0.449 20 L N 0.068 121.344 121.223 0.087 0.000 2.046 20 L HA -0.187 4.153 4.340 0.000 0.000 0.208 20 L C 2.501 179.466 176.870 0.157 0.000 1.077 20 L CA 0.916 55.826 54.840 0.116 0.000 0.747 20 L CB -0.504 41.514 42.059 -0.067 0.000 0.896 20 L HN 0.224 nan 8.230 nan 0.000 0.432 21 L N -0.763 120.500 121.223 0.066 0.000 1.989 21 L HA -0.309 4.031 4.340 0.000 0.000 0.211 21 L C 2.804 179.819 176.870 0.241 0.000 1.071 21 L CA 1.629 56.560 54.840 0.151 0.000 0.749 21 L CB -0.755 41.370 42.059 0.110 0.000 0.890 21 L HN 0.439 nan 8.230 nan 0.000 0.431 22 H N -0.618 118.539 119.070 0.144 0.000 2.387 22 H HA -0.264 4.292 4.556 0.000 0.000 0.299 22 H C 2.259 177.736 175.328 0.249 0.000 1.090 22 H CA 2.014 58.146 56.048 0.139 0.000 1.332 22 H CB -0.070 29.795 29.762 0.173 0.000 1.386 22 H HN 0.358 nan 8.280 nan 0.000 0.516 23 F N 1.289 121.307 119.950 0.114 0.000 2.102 23 F HA -0.229 4.298 4.527 0.000 0.000 0.298 23 F C 2.942 178.805 175.800 0.105 0.000 1.105 23 F CA 1.799 59.860 58.000 0.102 0.000 1.239 23 F CB -0.590 38.466 39.000 0.093 0.000 0.991 23 F HN 0.238 nan 8.300 nan 0.000 0.474 24 H N -0.033 118.949 119.070 -0.146 0.000 2.456 24 H HA -0.151 4.405 4.556 0.000 0.000 0.296 24 H C 1.287 176.477 175.328 -0.231 0.000 1.079 24 H CA 1.818 57.741 56.048 -0.209 0.000 1.322 24 H CB -0.227 29.622 29.762 0.145 0.000 1.388 24 H HN 0.343 nan 8.280 nan 0.000 0.538 25 D N -0.098 120.172 120.400 -0.216 0.000 2.123 25 D HA -0.088 4.552 4.640 0.000 0.000 0.200 25 D C 2.001 178.043 176.300 -0.429 0.000 0.976 25 D CA 1.104 54.915 54.000 -0.314 0.000 0.831 25 D CB -0.397 40.267 40.800 -0.226 0.000 0.974 25 D HN 0.645 nan 8.370 nan 0.000 0.469 26 H N -0.207 118.674 119.070 -0.314 0.000 2.395 26 H HA 0.039 4.595 4.556 0.000 0.000 0.299 26 H C 2.100 177.229 175.328 -0.332 0.000 1.070 26 H CA 1.441 57.328 56.048 -0.267 0.000 1.356 26 H CB -0.560 29.077 29.762 -0.209 0.000 1.401 26 H HN -0.016 nan 8.280 nan 0.000 0.524 27 T N 1.304 115.603 114.554 -0.424 0.000 2.643 27 T HA -0.154 4.196 4.350 0.000 0.000 0.264 27 T C 2.048 176.495 174.700 -0.423 0.000 1.045 27 T CA 1.338 63.157 62.100 -0.468 0.000 1.155 27 T CB -0.462 67.982 68.868 -0.706 0.000 0.863 27 T HN 0.142 nan 8.240 nan 0.000 0.420 28 L N 1.058 121.921 121.223 -0.600 0.000 2.129 28 L HA -0.058 4.282 4.340 0.000 0.000 0.212 28 L C 2.334 178.919 176.870 -0.475 0.000 1.087 28 L CA 1.655 56.109 54.840 -0.643 0.000 0.757 28 L CB -0.592 40.977 42.059 -0.816 0.000 0.896 28 L HN 0.279 nan 8.230 nan 0.000 0.434 29 M N -1.019 118.420 119.600 -0.268 0.000 2.080 29 M HA -0.265 4.215 4.480 0.000 0.000 0.260 29 M C 2.278 178.552 176.300 -0.044 0.000 1.068 29 M CA 2.182 57.437 55.300 -0.074 0.000 1.109 29 M CB -0.285 32.296 32.600 -0.032 0.000 1.342 29 M HN 0.354 nan 8.290 nan 0.000 0.405 30 I N -0.444 120.073 120.570 -0.089 0.000 2.163 30 I HA -0.302 3.868 4.170 0.000 0.000 0.243 30 I C 2.341 178.418 176.117 -0.068 0.000 1.085 30 I CA 1.133 62.400 61.300 -0.055 0.000 1.347 30 I CB -0.549 37.413 38.000 -0.064 0.000 1.044 30 I HN 0.111 nan 8.210 nan 0.000 0.408 31 V N 0.649 120.465 119.914 -0.164 0.000 2.324 31 V HA -0.335 3.785 4.120 0.000 0.000 0.250 31 V C 2.253 178.296 176.094 -0.086 0.000 1.060 31 V CA 2.148 64.342 62.300 -0.178 0.000 1.042 31 V CB -0.668 30.965 31.823 -0.316 0.000 0.650 31 V HN 0.307 nan 8.190 nan 0.000 0.450 32 F N -1.218 118.694 119.950 -0.062 0.000 2.075 32 F HA -0.219 4.308 4.527 0.000 0.000 0.297 32 F C 2.317 178.099 175.800 -0.031 0.000 1.113 32 F CA 1.290 59.263 58.000 -0.046 0.000 1.218 32 F CB -0.353 38.616 39.000 -0.051 0.000 0.984 32 F HN 0.147 nan 8.300 nan 0.000 0.472 33 L N 0.895 122.237 121.223 0.198 0.000 1.997 33 L HA -0.265 4.075 4.340 0.000 0.000 0.216 33 L C 2.039 178.955 176.870 0.076 0.000 1.074 33 L CA 1.804 56.705 54.840 0.103 0.000 0.763 33 L CB -0.938 41.161 42.059 0.067 0.000 0.890 33 L HN 0.131 nan 8.230 nan 0.000 0.434 34 I N -0.983 119.622 120.570 0.059 0.000 2.163 34 I HA -0.299 3.871 4.170 0.000 0.000 0.240 34 I C 2.535 178.682 176.117 0.049 0.000 1.081 34 I CA 1.431 62.756 61.300 0.041 0.000 1.353 34 I CB -0.481 37.528 38.000 0.016 0.000 1.054 34 I HN 0.417 nan 8.210 nan 0.000 0.407 35 S N 0.473 116.209 115.700 0.061 0.000 2.400 35 S HA -0.186 4.284 4.470 0.000 0.000 0.232 35 S C 2.050 176.695 174.600 0.074 0.000 1.025 35 S CA 1.416 59.655 58.200 0.064 0.000 0.993 35 S CB -0.801 62.450 63.200 0.085 0.000 0.808 35 S HN 0.560 nan 8.310 nan 0.000 0.478 36 S N 1.486 117.238 115.700 0.087 0.000 2.436 36 S HA 0.140 4.610 4.470 0.000 0.000 0.228 36 S C 1.716 176.371 174.600 0.091 0.000 1.014 36 S CA 0.501 58.742 58.200 0.069 0.000 0.950 36 S CB -0.655 62.566 63.200 0.036 0.000 0.784 36 S HN 0.322 nan 8.310 nan 0.000 0.504 37 L N 2.133 123.409 121.223 0.089 0.000 1.976 37 L HA 0.017 4.357 4.340 0.000 0.000 0.209 37 L C 2.579 179.525 176.870 0.127 0.000 1.071 37 L CA 1.457 56.370 54.840 0.122 0.000 0.746 37 L CB -0.911 41.202 42.059 0.090 0.000 0.890 37 L HN 0.201 nan 8.230 nan 0.000 0.432 38 V N -0.422 119.534 119.914 0.069 0.000 2.250 38 V HA -0.351 3.769 4.120 0.000 0.000 0.250 38 V C 2.517 178.634 176.094 0.038 0.000 1.060 38 V CA 2.087 64.406 62.300 0.031 0.000 1.030 38 V CB -0.757 31.070 31.823 0.007 0.000 0.643 38 V HN 0.510 nan 8.190 nan 0.000 0.445 39 L N -0.793 120.465 121.223 0.058 0.000 2.013 39 L HA -0.235 4.105 4.340 0.000 0.000 0.212 39 L C 2.290 179.214 176.870 0.090 0.000 1.073 39 L CA 2.371 57.246 54.840 0.059 0.000 0.753 39 L CB -0.928 41.169 42.059 0.063 0.000 0.890 39 L HN 0.509 nan 8.230 nan 0.000 0.432 40 Y N -0.026 120.275 120.300 0.001 0.000 2.070 40 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 40 Y C 2.403 178.307 175.900 0.006 0.000 1.148 40 Y CA 2.039 60.141 58.100 0.003 0.000 1.125 40 Y CB -0.567 37.896 38.460 0.005 0.000 0.975 40 Y HN 0.215 nan 8.280 nan 0.000 0.492 41 I N -0.012 120.475 120.570 -0.138 0.000 2.194 41 I HA -0.381 3.789 4.170 0.000 0.000 0.246 41 I C 2.498 178.503 176.117 -0.187 0.000 1.093 41 I CA 1.634 62.794 61.300 -0.233 0.000 1.355 41 I CB -0.461 37.505 38.000 -0.058 0.000 1.046 41 I HN 0.300 nan 8.210 nan 0.000 0.413 42 I N 0.404 120.914 120.570 -0.100 0.000 2.151 42 I HA -0.374 3.796 4.170 0.000 0.000 0.243 42 I C 2.822 178.879 176.117 -0.100 0.000 1.080 42 I CA 2.097 63.351 61.300 -0.077 0.000 1.339 42 I CB -0.571 37.405 38.000 -0.040 0.000 1.039 42 I HN 0.396 nan 8.210 nan 0.000 0.409 43 S N 1.144 116.772 115.700 -0.121 0.000 2.383 43 S HA -0.194 4.276 4.470 0.000 0.000 0.227 43 S C 2.065 176.553 174.600 -0.186 0.000 1.026 43 S CA 0.908 59.039 58.200 -0.115 0.000 0.981 43 S CB -0.625 62.542 63.200 -0.055 0.000 0.818 43 S HN 0.337 nan 8.310 nan 0.000 0.472 44 L N 1.270 122.276 121.223 -0.361 0.000 2.042 44 L HA 0.038 4.378 4.340 0.000 0.000 0.210 44 L C 2.482 179.253 176.870 -0.164 0.000 1.076 44 L CA 1.851 56.485 54.840 -0.343 0.000 0.749 44 L CB -0.673 41.069 42.059 -0.529 0.000 0.893 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 M N -1.304 118.217 119.600 -0.132 0.000 2.296 45 M HA -0.090 4.390 4.480 0.000 0.000 0.265 45 M C 1.948 178.217 176.300 -0.052 0.000 1.064 45 M CA 1.317 56.574 55.300 -0.072 0.000 1.109 45 M CB -0.909 31.656 32.600 -0.057 0.000 1.396 45 M HN 0.263 nan 8.290 nan 0.000 0.430 46 L N -0.111 121.076 121.223 -0.059 0.000 2.592 46 L HA 0.053 4.393 4.340 0.000 0.000 0.227 46 L C 1.083 177.934 176.870 -0.030 0.000 1.127 46 L CA 0.348 55.165 54.840 -0.038 0.000 0.884 46 L CB -0.638 41.400 42.059 -0.035 0.000 1.065 46 L HN 0.306 nan 8.230 nan 0.000 0.457 47 T N -4.192 110.339 114.554 -0.037 0.000 3.275 47 T HA 0.205 4.555 4.350 0.000 0.000 0.265 47 T C 0.235 174.927 174.700 -0.013 0.000 0.978 47 T CA -0.319 61.768 62.100 -0.023 0.000 0.923 47 T CB 0.271 69.125 68.868 -0.023 0.000 1.126 47 T HN 0.024 nan 8.240 nan 0.000 0.538 48 T N 0.126 114.674 114.554 -0.011 0.000 2.982 48 T HA 0.407 4.757 4.350 0.000 0.000 0.321 48 T C 0.151 174.852 174.700 0.002 0.000 1.229 48 T CA -0.704 61.395 62.100 -0.003 0.000 1.044 48 T CB 1.537 70.405 68.868 -0.001 0.000 1.184 48 T HN -0.131 nan 8.240 nan 0.000 0.477 49 K N 2.389 122.791 120.400 0.004 0.000 2.305 49 K HA 0.278 4.598 4.320 0.000 0.000 0.199 49 K C 0.910 177.516 176.600 0.009 0.000 1.047 49 K CA 0.230 56.520 56.287 0.006 0.000 0.976 49 K CB -0.203 32.300 32.500 0.004 0.000 0.765 49 K HN 0.589 nan 8.250 nan 0.000 0.474 50 L N 1.964 123.193 121.223 0.011 0.000 2.506 50 L HA -0.018 4.322 4.340 0.000 0.000 0.281 50 L C 0.801 177.687 176.870 0.027 0.000 1.228 50 L CA 0.376 55.225 54.840 0.016 0.000 0.850 50 L CB 0.182 42.251 42.059 0.018 0.000 1.110 50 L HN 0.173 nan 8.230 nan 0.000 0.496 51 T N -1.595 112.979 114.554 0.034 0.000 2.864 51 T HA 0.446 4.796 4.350 0.000 0.000 0.299 51 T C -0.865 173.899 174.700 0.107 0.000 1.166 51 T CA -0.754 61.381 62.100 0.059 0.000 1.007 51 T CB 1.821 70.714 68.868 0.041 0.000 1.219 51 T HN 0.773 nan 8.240 nan 0.000 0.506 52 H N 0.469 119.540 119.070 0.002 0.000 2.888 52 H HA 0.313 4.869 4.556 0.000 0.000 0.280 52 H C 0.412 175.743 175.328 0.005 0.000 1.431 52 H CA -0.307 55.743 56.048 0.003 0.000 1.573 52 H CB 0.618 30.382 29.762 0.004 0.000 1.924 52 H HN 0.887 nan 8.280 nan 0.000 0.645 53 T N 0.044 114.719 114.554 0.202 0.000 3.107 53 T HA 0.090 4.440 4.350 0.000 0.000 0.249 53 T C 1.070 175.837 174.700 0.112 0.000 1.096 53 T CA 0.218 62.384 62.100 0.110 0.000 1.012 53 T CB 0.106 69.012 68.868 0.063 0.000 0.977 53 T HN 0.408 nan 8.240 nan 0.000 0.527 54 S N 1.363 117.191 115.700 0.213 0.000 2.641 54 S HA 0.337 4.807 4.470 0.000 0.000 0.261 54 S C 0.211 174.861 174.600 0.084 0.000 1.257 54 S CA -0.629 57.660 58.200 0.148 0.000 0.983 54 S CB 0.036 63.341 63.200 0.176 0.000 0.990 54 S HN 0.272 nan 8.310 nan 0.000 0.572 55 T N 2.198 116.786 114.554 0.056 0.000 2.888 55 T HA 0.267 4.617 4.350 0.000 0.000 0.301 55 T C -0.084 174.606 174.700 -0.016 0.000 1.001 55 T CA 0.342 62.450 62.100 0.012 0.000 1.147 55 T CB -0.298 68.581 68.868 0.017 0.000 0.931 55 T HN 0.513 nan 8.240 nan 0.000 0.541 56 M N 2.879 122.438 119.600 -0.067 0.000 2.205 56 M HA 0.298 4.778 4.480 0.000 0.000 0.344 56 M C -0.073 176.198 176.300 -0.048 0.000 1.085 56 M CA -0.944 54.297 55.300 -0.099 0.000 1.001 56 M CB 1.329 33.834 32.600 -0.158 0.000 1.626 56 M HN 0.455 nan 8.290 nan 0.000 0.442 57 D N 1.799 122.174 120.400 -0.041 0.000 2.424 57 D HA 0.307 4.947 4.640 0.000 0.000 0.244 57 D C 0.341 176.608 176.300 -0.053 0.000 1.134 57 D CA 0.304 54.283 54.000 -0.036 0.000 0.881 57 D CB 1.342 42.123 40.800 -0.032 0.000 1.191 57 D HN 0.680 nan 8.370 nan 0.000 0.445 58 A N 3.489 126.285 122.820 -0.040 0.000 1.909 58 A HA 0.011 4.331 4.320 0.000 0.000 0.209 58 A C 1.102 178.636 177.584 -0.084 0.000 1.247 58 A CA 0.248 52.256 52.037 -0.048 0.000 0.660 58 A CB -0.547 18.460 19.000 0.012 0.000 0.910 58 A HN 0.574 nan 8.150 nan 0.000 0.465 59 Q N 1.029 120.797 119.800 -0.054 0.000 2.442 59 Q HA 0.200 4.540 4.340 0.000 0.000 0.244 59 Q C -0.104 175.847 176.000 -0.082 0.000 1.302 59 Q CA 1.391 57.159 55.803 -0.059 0.000 0.889 59 Q CB -0.397 28.323 28.738 -0.030 0.000 1.578 59 Q HN 0.727 nan 8.270 nan 0.000 0.526 60 E N 0.508 120.631 120.200 -0.129 0.000 1.368 60 E HA -0.074 4.276 4.350 0.000 0.000 0.220 60 E C 0.419 176.890 176.600 -0.216 0.000 1.057 60 E CA 0.430 56.747 56.400 -0.137 0.000 1.187 60 E CB -0.843 28.791 29.700 -0.110 0.000 4.589 60 E HN 0.170 nan 8.360 nan 0.000 0.729 61 V N 1.386 121.096 119.914 -0.339 0.000 3.354 61 V HA 0.104 4.224 4.120 0.000 0.000 0.258 61 V C 1.314 176.873 176.094 -0.892 0.000 1.159 61 V CA 1.424 63.370 62.300 -0.591 0.000 1.125 61 V CB 0.146 31.538 31.823 -0.718 0.000 0.774 61 V HN 0.318 nan 8.190 nan 0.000 0.464 62 E N -0.196 119.657 120.200 -0.578 0.000 2.347 62 E HA -0.119 4.231 4.350 0.000 0.000 0.196 62 E C 1.987 178.501 176.600 -0.143 0.000 1.008 62 E CA 1.453 57.635 56.400 -0.364 0.000 0.852 62 E CB -0.029 29.662 29.700 -0.016 0.000 0.783 62 E HN 0.609 nan 8.360 nan 0.000 0.505 63 T N 1.437 115.895 114.554 -0.159 0.000 2.857 63 T HA -0.046 4.304 4.350 0.000 0.000 0.266 63 T C 2.040 176.709 174.700 -0.052 0.000 1.048 63 T CA 0.545 62.604 62.100 -0.069 0.000 1.139 63 T CB -0.016 68.810 68.868 -0.071 0.000 0.874 63 T HN 0.103 nan 8.240 nan 0.000 0.455 64 I N 0.572 121.064 120.570 -0.130 0.000 2.113 64 I HA -0.133 4.037 4.170 0.000 0.000 0.238 64 I C 1.890 178.063 176.117 0.094 0.000 1.070 64 I CA 1.281 62.545 61.300 -0.059 0.000 1.332 64 I CB -0.283 37.635 38.000 -0.137 0.000 1.044 64 I HN 0.510 nan 8.210 nan 0.000 0.402 65 W N 0.366 121.668 121.300 0.004 0.000 3.387 65 W HA 0.334 4.994 4.660 0.000 0.000 0.403 65 W C 0.927 177.448 176.519 0.004 0.000 1.073 65 W CA -0.523 56.825 57.345 0.005 0.000 1.866 65 W CB -1.354 28.108 29.460 0.004 0.000 0.981 65 W HN -0.203 nan 8.180 nan 0.000 0.802 66 T N 0.045 114.773 114.554 0.290 0.000 3.280 66 T HA 0.077 4.427 4.350 0.000 0.000 0.256 66 T C 1.779 176.546 174.700 0.113 0.000 0.995 66 T CA 0.472 62.684 62.100 0.185 0.000 1.144 66 T CB 0.029 68.988 68.868 0.151 0.000 1.140 66 T HN -0.086 nan 8.240 nan 0.000 0.423 67 I N 1.977 122.601 120.570 0.089 0.000 2.286 67 I HA -0.057 4.113 4.170 0.000 0.000 0.248 67 I C 2.220 178.374 176.117 0.062 0.000 1.115 67 I CA 1.247 62.582 61.300 0.059 0.000 1.392 67 I CB -1.123 36.899 38.000 0.037 0.000 1.065 67 I HN 0.231 nan 8.210 nan 0.000 0.418 68 L N 0.856 122.129 121.223 0.083 0.000 1.988 68 L HA -0.117 4.223 4.340 0.000 0.000 0.207 68 L C -0.264 176.645 176.870 0.065 0.000 1.071 68 L CA 2.288 57.173 54.840 0.076 0.000 0.744 68 L CB -1.685 40.433 42.059 0.098 0.000 0.893 68 L HN 0.118 nan 8.230 nan 0.000 0.433 69 P HA -0.146 nan 4.420 nan 0.000 0.218 69 P C 1.344 178.668 177.300 0.039 0.000 1.149 69 P CA 1.589 64.716 63.100 0.046 0.000 0.817 69 P CB -0.062 31.661 31.700 0.038 0.000 0.785 70 A N -0.189 122.658 122.820 0.046 0.000 1.851 70 A HA -0.212 4.108 4.320 0.000 0.000 0.216 70 A C 2.211 179.815 177.584 0.032 0.000 1.195 70 A CA 1.603 53.663 52.037 0.038 0.000 0.622 70 A CB -1.670 17.354 19.000 0.040 0.000 0.831 70 A HN 0.091 nan 8.150 nan 0.000 0.444 71 I N -0.517 120.073 120.570 0.033 0.000 2.335 71 I HA -0.281 3.889 4.170 0.000 0.000 0.251 71 I C 2.279 178.412 176.117 0.027 0.000 1.129 71 I CA 1.378 62.694 61.300 0.028 0.000 1.402 71 I CB -0.323 37.693 38.000 0.027 0.000 1.069 71 I HN 0.344 nan 8.210 nan 0.000 0.424 72 I N 0.340 120.927 120.570 0.029 0.000 2.252 72 I HA -0.296 3.874 4.170 0.000 0.000 0.245 72 I C 2.406 178.541 176.117 0.030 0.000 1.102 72 I CA 1.266 62.582 61.300 0.026 0.000 1.385 72 I CB -0.238 37.775 38.000 0.023 0.000 1.064 72 I HN 0.152 nan 8.210 nan 0.000 0.414 73 L N 0.334 121.575 121.223 0.031 0.000 2.042 73 L HA -0.242 4.098 4.340 0.000 0.000 0.210 73 L C 2.498 179.395 176.870 0.045 0.000 1.076 73 L CA 1.545 56.407 54.840 0.037 0.000 0.749 73 L CB -0.617 41.462 42.059 0.032 0.000 0.893 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 I N -0.639 119.952 120.570 0.036 0.000 2.394 74 I HA -0.255 3.915 4.170 0.000 0.000 0.251 74 I C 1.842 177.982 176.117 0.038 0.000 1.136 74 I CA 0.807 62.126 61.300 0.032 0.000 1.425 74 I CB -0.144 37.869 38.000 0.021 0.000 1.079 74 I HN 0.217 nan 8.210 nan 0.000 0.425 75 L N 0.116 121.363 121.223 0.040 0.000 2.650 75 L HA 0.047 4.387 4.340 0.000 0.000 0.235 75 L C 1.676 178.599 176.870 0.088 0.000 1.149 75 L CA 1.415 56.280 54.840 0.042 0.000 0.887 75 L CB -0.424 41.650 42.059 0.025 0.000 1.021 75 L HN 0.206 nan 8.230 nan 0.000 0.441 76 I N -2.727 117.916 120.570 0.121 0.000 4.197 76 I HA 0.111 4.281 4.170 0.000 0.000 0.307 76 I C 2.250 178.515 176.117 0.247 0.000 1.236 76 I CA 0.639 62.086 61.300 0.244 0.000 1.321 76 I CB -0.190 37.908 38.000 0.163 0.000 1.309 76 I HN 0.028 nan 8.210 nan 0.000 0.450 77 A N 1.168 124.057 122.820 0.115 0.000 1.873 77 A HA -0.118 4.202 4.320 0.000 0.000 0.215 77 A C 2.143 179.723 177.584 -0.007 0.000 1.186 77 A CA 1.311 53.380 52.037 0.053 0.000 0.616 77 A CB -0.638 18.386 19.000 0.040 0.000 0.823 77 A HN 0.241 nan 8.150 nan 0.000 0.442 78 L N 0.491 121.716 121.223 0.002 0.000 1.963 78 L HA -0.152 4.188 4.340 0.000 0.000 0.220 78 L C -0.254 176.573 176.870 -0.072 0.000 1.076 78 L CA 2.917 57.742 54.840 -0.025 0.000 0.772 78 L CB -1.372 40.681 42.059 -0.010 0.000 0.892 78 L HN 0.289 nan 8.230 nan 0.000 0.435 79 P HA -0.115 nan 4.420 nan 0.000 0.221 79 P C 1.852 178.850 177.300 -0.503 0.000 1.150 79 P CA 1.431 64.419 63.100 -0.186 0.000 0.800 79 P CB 0.050 31.738 31.700 -0.019 0.000 0.787 80 S N -0.647 114.673 115.700 -0.633 0.000 2.383 80 S HA -0.051 4.419 4.470 0.000 0.000 0.227 80 S C 1.928 176.353 174.600 -0.291 0.000 1.026 80 S CA 0.789 58.564 58.200 -0.709 0.000 0.981 80 S CB -0.756 62.229 63.200 -0.358 0.000 0.818 80 S HN 0.027 nan 8.310 nan 0.000 0.472 81 L N 0.910 122.056 121.223 -0.129 0.000 2.102 81 L HA 0.097 4.437 4.340 0.000 0.000 0.202 81 L C 2.822 179.764 176.870 0.119 0.000 1.076 81 L CA 1.137 56.000 54.840 0.037 0.000 0.761 81 L CB -0.630 41.473 42.059 0.073 0.000 0.921 81 L HN 0.293 nan 8.230 nan 0.000 0.444 82 R N 1.218 121.728 120.500 0.017 0.000 2.103 82 R HA -0.204 4.136 4.340 0.000 0.000 0.242 82 R C 2.169 178.489 176.300 0.034 0.000 1.142 82 R CA 1.778 57.898 56.100 0.032 0.000 0.960 82 R CB -0.349 29.938 30.300 -0.021 0.000 0.858 82 R HN 0.333 nan 8.270 nan 0.000 0.439 83 I N 0.857 121.393 120.570 -0.057 0.000 2.315 83 I HA -0.254 3.916 4.170 0.000 0.000 0.248 83 I C 2.384 178.460 176.117 -0.068 0.000 1.117 83 I CA 0.572 61.826 61.300 -0.075 0.000 1.404 83 I CB -0.218 37.687 38.000 -0.159 0.000 1.071 83 I HN 0.253 nan 8.210 nan 0.000 0.419 84 L N 0.122 121.299 121.223 -0.077 0.000 2.056 84 L HA -0.216 4.124 4.340 0.000 0.000 0.207 84 L C 2.310 179.033 176.870 -0.245 0.000 1.078 84 L CA 1.938 56.692 54.840 -0.144 0.000 0.749 84 L CB -0.697 41.270 42.059 -0.154 0.000 0.901 84 L HN 0.111 nan 8.230 nan 0.000 0.433 85 Y N -1.370 118.894 120.300 -0.060 0.000 2.352 85 Y HA -0.190 4.360 4.550 0.000 0.000 0.292 85 Y C 2.494 178.369 175.900 -0.041 0.000 1.136 85 Y CA 1.549 59.621 58.100 -0.046 0.000 1.227 85 Y CB -0.335 38.099 38.460 -0.042 0.000 0.991 85 Y HN 0.198 nan 8.280 nan 0.000 0.545 86 M N -0.903 118.717 119.600 0.033 0.000 2.077 86 M HA -0.272 4.208 4.480 0.000 0.000 0.261 86 M C 2.045 178.325 176.300 -0.034 0.000 1.070 86 M CA 1.758 57.061 55.300 0.006 0.000 1.125 86 M CB -0.187 32.412 32.600 -0.002 0.000 1.339 86 M HN 0.242 nan 8.290 nan 0.000 0.409 87 M N -0.970 118.590 119.600 -0.066 0.000 2.358 87 M HA -0.217 4.263 4.480 0.000 0.000 0.264 87 M C 1.221 177.470 176.300 -0.085 0.000 1.064 87 M CA 1.366 56.621 55.300 -0.075 0.000 1.093 87 M CB -0.704 31.844 32.600 -0.087 0.000 1.401 87 M HN 0.239 nan 8.290 nan 0.000 0.440 88 D N 0.434 120.767 120.400 -0.113 0.000 2.240 88 D HA -0.007 4.633 4.640 0.000 0.000 0.206 88 D C 0.109 176.375 176.300 -0.057 0.000 0.963 88 D CA 0.189 54.123 54.000 -0.110 0.000 0.863 88 D CB 0.241 40.931 40.800 -0.184 0.000 0.973 88 D HN 0.218 nan 8.370 nan 0.000 0.501 89 E N 0.291 120.473 120.200 -0.029 0.000 3.225 89 E HA -0.153 4.197 4.350 0.000 0.000 0.289 89 E C 0.003 176.596 176.600 -0.012 0.000 0.885 89 E CA 0.259 56.657 56.400 -0.003 0.000 0.986 89 E CB 0.439 30.140 29.700 0.001 0.000 0.971 89 E HN 0.343 nan 8.360 nan 0.000 0.508 90 I N 3.417 123.986 120.570 -0.003 0.000 2.588 90 I HA -0.056 4.114 4.170 0.000 0.000 0.283 90 I C 1.417 177.530 176.117 -0.008 0.000 1.119 90 I CA 0.412 61.708 61.300 -0.007 0.000 1.419 90 I CB 0.276 38.275 38.000 -0.001 0.000 1.394 90 I HN 0.600 nan 8.210 nan 0.000 0.562 91 N N 3.984 122.677 118.700 -0.012 0.000 2.104 91 N HA 0.030 4.770 4.740 0.000 0.000 0.227 91 N C -0.615 174.890 175.510 -0.008 0.000 1.321 91 N CA -0.366 52.678 53.050 -0.011 0.000 0.877 91 N CB 0.437 38.914 38.487 -0.017 0.000 1.117 91 N HN 0.543 nan 8.380 nan 0.000 0.486 92 N N 2.632 121.326 118.700 -0.009 0.000 2.422 92 N HA -0.059 4.681 4.740 0.000 0.000 0.289 92 N C -2.665 172.843 175.510 -0.003 0.000 1.385 92 N CA 0.453 53.500 53.050 -0.005 0.000 0.639 92 N CB -0.304 38.185 38.487 0.003 0.000 0.914 92 N HN 0.410 nan 8.380 nan 0.000 0.516 93 P HA 0.253 nan 4.420 nan 0.000 0.276 93 P C 0.203 177.509 177.300 0.010 0.000 1.244 93 P CA -0.304 62.790 63.100 -0.010 0.000 0.801 93 P CB 0.949 32.632 31.700 -0.029 0.000 1.006 94 S N 0.138 115.851 115.700 0.021 0.000 2.456 94 S HA 0.108 4.578 4.470 0.000 0.000 0.224 94 S C 0.770 175.413 174.600 0.072 0.000 1.035 94 S CA 0.248 58.484 58.200 0.059 0.000 0.940 94 S CB -0.286 62.955 63.200 0.069 0.000 0.799 94 S HN 0.484 nan 8.310 nan 0.000 0.508 95 L N 0.478 121.721 121.223 0.034 0.000 2.341 95 L HA 0.702 5.042 4.340 0.000 0.000 0.254 95 L C -1.530 175.320 176.870 -0.033 0.000 1.040 95 L CA 0.033 54.891 54.840 0.030 0.000 0.837 95 L CB 2.146 44.257 42.059 0.087 0.000 1.425 95 L HN -0.163 nan 8.230 nan 0.000 0.414 96 T N 1.577 116.098 114.554 -0.054 0.000 3.109 96 T HA 0.663 5.013 4.350 0.000 0.000 0.311 96 T C -1.487 173.126 174.700 -0.145 0.000 1.011 96 T CA -0.349 61.689 62.100 -0.103 0.000 1.026 96 T CB 1.433 70.245 68.868 -0.094 0.000 1.047 96 T HN 0.433 nan 8.240 nan 0.000 0.448 97 V N 3.748 123.520 119.914 -0.238 0.000 2.604 97 V HA 0.571 4.691 4.120 0.000 0.000 0.305 97 V C -0.274 175.627 176.094 -0.321 0.000 1.043 97 V CA -1.054 61.022 62.300 -0.373 0.000 0.888 97 V CB 2.199 33.657 31.823 -0.608 0.000 0.995 97 V HN 0.693 nan 8.190 nan 0.000 0.429 98 K N 1.441 121.675 120.400 -0.277 0.000 2.156 98 K HA 0.755 5.075 4.320 0.000 0.000 0.254 98 K C -0.474 175.917 176.600 -0.349 0.000 0.950 98 K CA -0.490 55.632 56.287 -0.275 0.000 0.849 98 K CB 2.066 34.458 32.500 -0.179 0.000 1.100 98 K HN 0.764 nan 8.250 nan 0.000 0.434 99 T N 1.612 115.898 114.554 -0.447 0.000 2.900 99 T HA 0.613 4.963 4.350 0.000 0.000 0.295 99 T C -1.347 173.163 174.700 -0.316 0.000 1.044 99 T CA -0.882 60.867 62.100 -0.585 0.000 0.995 99 T CB 0.746 69.018 68.868 -0.994 0.000 1.072 99 T HN 0.359 nan 8.240 nan 0.000 0.473 100 M N 3.368 122.847 119.600 -0.201 0.000 2.267 100 M HA 0.419 4.899 4.480 0.000 0.000 0.289 100 M C 0.429 176.573 176.300 -0.260 0.000 1.043 100 M CA -0.614 54.571 55.300 -0.193 0.000 0.928 100 M CB 1.392 33.841 32.600 -0.252 0.000 1.613 100 M HN 0.844 nan 8.290 nan 0.000 0.450 101 G N 2.494 111.026 108.800 -0.446 0.000 2.444 101 G HA2 0.595 4.555 3.960 0.000 0.000 0.268 101 G HA3 0.595 4.555 3.960 0.000 0.000 0.268 101 G C -0.694 173.473 174.900 -1.221 0.000 1.203 101 G CA -0.122 44.289 45.100 -1.147 0.000 0.835 101 G HN 0.792 nan 8.290 nan 0.000 0.543 102 H N 0.220 118.434 119.070 -1.428 0.000 2.996 102 H HA 0.200 4.756 4.556 0.000 0.000 0.368 102 H C -0.729 173.933 175.328 -1.111 0.000 1.185 102 H CA -0.619 54.761 56.048 -1.113 0.000 1.160 102 H CB 1.991 30.914 29.762 -1.398 0.000 1.820 102 H HN 0.457 nan 8.280 nan 0.000 0.547 103 Q N 1.694 121.102 119.800 -0.654 0.000 2.344 103 Q HA 0.083 4.423 4.340 0.000 0.000 0.253 103 Q C -0.642 175.083 176.000 -0.458 0.000 1.050 103 Q CA 0.161 55.285 55.803 -1.131 0.000 0.912 103 Q CB 1.105 28.908 28.738 -1.558 0.000 1.258 103 Q HN 0.379 nan 8.270 nan 0.000 0.443 104 W N 5.324 126.680 121.300 0.092 0.000 2.423 104 W HA 0.236 4.896 4.660 0.000 0.000 0.286 104 W C -1.033 175.464 176.519 -0.037 0.000 1.001 104 W CA -0.561 56.780 57.345 -0.005 0.000 1.643 104 W CB 0.516 30.068 29.460 0.153 0.000 1.593 104 W HN 0.614 nan 8.180 nan 0.000 0.403 105 Y N -0.981 119.134 120.300 -0.309 0.000 2.741 105 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 105 Y C -1.862 173.747 175.900 -0.486 0.000 1.226 105 Y CA -2.411 55.438 58.100 -0.417 0.000 1.072 105 Y CB 0.554 38.472 38.460 -0.903 0.000 1.331 105 Y HN 0.020 nan 8.280 nan 0.000 0.453 106 W N 2.124 123.483 121.300 0.099 0.000 2.478 106 W HA 0.692 5.352 4.660 0.000 0.000 0.318 106 W C -0.224 176.373 176.519 0.130 0.000 1.062 106 W CA -0.622 56.739 57.345 0.028 0.000 1.210 106 W CB 2.229 31.790 29.460 0.167 0.000 1.325 106 W HN 0.691 nan 8.180 nan 0.000 0.496 107 S N 3.260 119.059 115.700 0.165 0.000 2.509 107 S HA 0.674 5.144 4.470 0.000 0.000 0.297 107 S C -1.256 173.176 174.600 -0.280 0.000 1.118 107 S CA -0.511 57.769 58.200 0.133 0.000 1.074 107 S CB 0.788 64.136 63.200 0.247 0.000 1.038 107 S HN 0.397 nan 8.310 nan 0.000 0.498 108 Y N 0.797 120.950 120.300 -0.246 0.000 2.549 108 Y HA 0.602 5.152 4.550 0.000 0.000 0.339 108 Y C 0.141 175.915 175.900 -0.210 0.000 1.053 108 Y CA -0.882 57.011 58.100 -0.344 0.000 1.105 108 Y CB 2.084 40.200 38.460 -0.572 0.000 1.258 108 Y HN 0.668 nan 8.280 nan 0.000 0.478 109 E N 1.695 121.918 120.200 0.038 0.000 2.302 109 E HA 0.242 4.592 4.350 0.000 0.000 0.263 109 E C -1.999 174.705 176.600 0.174 0.000 0.897 109 E CA -0.607 55.879 56.400 0.144 0.000 0.809 109 E CB 1.462 31.186 29.700 0.040 0.000 1.270 109 E HN 0.556 nan 8.360 nan 0.000 0.410 110 Y N 1.562 121.960 120.300 0.164 0.000 2.593 110 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 110 Y C 0.988 176.941 175.900 0.088 0.000 0.986 110 Y CA -0.655 57.546 58.100 0.168 0.000 1.262 110 Y CB 1.208 39.852 38.460 0.308 0.000 1.098 110 Y HN 0.464 nan 8.280 nan 0.000 0.506 111 T N -3.067 111.571 114.554 0.141 0.000 3.266 111 T HA 0.101 4.451 4.350 0.000 0.000 0.278 111 T C 0.538 175.227 174.700 -0.019 0.000 1.010 111 T CA -0.394 61.748 62.100 0.070 0.000 0.909 111 T CB 0.009 68.909 68.868 0.053 0.000 1.122 111 T HN 0.342 nan 8.240 nan 0.000 0.536 112 D N 1.437 121.763 120.400 -0.123 0.000 2.084 112 D HA -0.025 4.615 4.640 0.000 0.000 0.194 112 D C 0.958 177.074 176.300 -0.306 0.000 0.990 112 D CA 1.713 55.515 54.000 -0.330 0.000 0.826 112 D CB 0.038 40.425 40.800 -0.690 0.000 0.971 112 D HN 0.540 nan 8.370 nan 0.000 0.453 113 Y N 0.511 120.863 120.300 0.087 0.000 2.543 113 Y HA 0.238 4.788 4.550 0.000 0.000 0.249 113 Y C 1.347 177.274 175.900 0.043 0.000 1.081 113 Y CA -0.246 57.887 58.100 0.055 0.000 1.336 113 Y CB -0.756 37.731 38.460 0.045 0.000 1.208 113 Y HN -0.290 nan 8.280 nan 0.000 0.502 114 E N 1.226 121.560 120.200 0.224 0.000 2.369 114 E HA 0.056 4.406 4.350 0.000 0.000 0.255 114 E C -0.904 175.752 176.600 0.093 0.000 1.172 114 E CA 0.023 56.492 56.400 0.116 0.000 0.932 114 E CB 0.488 30.227 29.700 0.066 0.000 1.040 114 E HN 0.238 nan 8.360 nan 0.000 0.454 115 D N 0.823 121.265 120.400 0.069 0.000 3.139 115 D HA 0.144 4.784 4.640 0.000 0.000 0.268 115 D C -0.729 175.626 176.300 0.092 0.000 1.322 115 D CA -0.266 53.780 54.000 0.077 0.000 0.940 115 D CB -0.255 40.581 40.800 0.059 0.000 1.050 115 D HN 0.011 nan 8.370 nan 0.000 0.503 116 L N 1.751 123.045 121.223 0.118 0.000 2.319 116 L HA 0.500 4.840 4.340 0.000 0.000 0.280 116 L C -0.221 176.823 176.870 0.290 0.000 1.099 116 L CA -0.080 54.850 54.840 0.150 0.000 0.828 116 L CB 0.472 42.566 42.059 0.059 0.000 1.150 116 L HN 0.126 nan 8.230 nan 0.000 0.442 117 S N 4.618 120.513 115.700 0.325 0.000 2.550 117 S HA 0.901 5.370 4.470 0.000 0.000 0.270 117 S C -0.936 173.964 174.600 0.500 0.000 1.145 117 S CA -0.672 57.737 58.200 0.348 0.000 0.852 117 S CB 1.305 64.625 63.200 0.200 0.000 1.119 117 S HN 0.890 nan 8.310 nan 0.000 0.465 118 F N -1.088 119.040 119.950 0.297 0.000 2.708 118 F HA 0.682 5.209 4.527 0.000 0.000 0.309 118 F C -1.475 174.537 175.800 0.353 0.000 1.120 118 F CA -1.030 57.138 58.000 0.279 0.000 0.978 118 F CB 0.347 39.512 39.000 0.275 0.000 1.283 118 F HN 0.418 nan 8.300 nan 0.000 0.439 119 D N 1.123 121.805 120.400 0.470 0.000 2.329 119 D HA 0.445 5.085 4.640 0.000 0.000 0.246 119 D C -0.776 175.860 176.300 0.560 0.000 1.111 119 D CA -0.228 54.001 54.000 0.382 0.000 0.941 119 D CB 1.835 42.729 40.800 0.156 0.000 1.169 119 D HN 0.615 nan 8.370 nan 0.000 0.441 120 S N 1.032 117.039 115.700 0.512 0.000 2.789 120 S HA 0.397 4.867 4.470 0.000 0.000 0.286 120 S C -1.555 173.291 174.600 0.409 0.000 1.153 120 S CA -0.650 57.887 58.200 0.562 0.000 1.084 120 S CB -0.239 63.378 63.200 0.695 0.000 1.036 120 S HN 0.283 nan 8.310 nan 0.000 0.484 121 Y N 2.719 123.198 120.300 0.299 0.000 2.496 121 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 121 Y C 0.639 176.688 175.900 0.248 0.000 1.140 121 Y CA -1.129 57.130 58.100 0.264 0.000 1.166 121 Y CB 1.358 39.905 38.460 0.145 0.000 1.249 121 Y HN 0.555 nan 8.280 nan 0.000 0.479 122 M N 3.441 123.293 119.600 0.420 0.000 2.200 122 M HA 0.269 4.749 4.480 0.000 0.000 0.355 122 M C -1.100 175.343 176.300 0.238 0.000 1.283 122 M CA -0.547 54.939 55.300 0.311 0.000 1.124 122 M CB 0.281 33.063 32.600 0.303 0.000 1.625 122 M HN 0.447 nan 8.290 nan 0.000 0.463 123 I N 7.599 128.280 120.570 0.186 0.000 2.505 123 I HA 0.199 4.369 4.170 0.000 0.000 0.287 123 I C -2.020 174.149 176.117 0.086 0.000 1.104 123 I CA -2.116 59.257 61.300 0.123 0.000 1.387 123 I CB -0.300 37.764 38.000 0.106 0.000 1.404 123 I HN 0.484 nan 8.210 nan 0.000 0.528 124 P HA 0.057 nan 4.420 nan 0.000 0.268 124 P C 1.057 178.357 177.300 0.000 0.000 1.208 124 P CA 0.152 63.256 63.100 0.006 0.000 0.777 124 P CB 0.517 32.209 31.700 -0.014 0.000 0.875 125 T N 0.116 114.655 114.554 -0.024 0.000 2.803 125 T HA -0.159 4.191 4.350 0.000 0.000 0.269 125 T C 1.712 176.404 174.700 -0.014 0.000 1.052 125 T CA 2.101 64.191 62.100 -0.017 0.000 1.136 125 T CB -0.672 68.177 68.868 -0.032 0.000 0.864 125 T HN 0.597 nan 8.240 nan 0.000 0.467 126 S N 1.366 117.053 115.700 -0.022 0.000 2.481 126 S HA -0.009 4.461 4.470 0.000 0.000 0.231 126 S C 1.374 175.969 174.600 -0.008 0.000 0.996 126 S CA 0.591 58.780 58.200 -0.018 0.000 0.942 126 S CB -0.206 62.978 63.200 -0.025 0.000 0.768 126 S HN 0.610 nan 8.310 nan 0.000 0.520 127 E N 0.452 120.651 120.200 -0.002 0.000 2.558 127 E HA 0.343 4.693 4.350 0.000 0.000 0.205 127 E C -0.681 175.927 176.600 0.014 0.000 1.006 127 E CA -0.303 56.100 56.400 0.005 0.000 0.961 127 E CB 0.335 30.039 29.700 0.007 0.000 1.044 127 E HN 0.465 nan 8.360 nan 0.000 0.465 128 L N 2.134 123.365 121.223 0.014 0.000 2.416 128 L HA 0.130 4.470 4.340 0.000 0.000 0.272 128 L C 0.369 177.248 176.870 0.014 0.000 1.161 128 L CA 0.098 54.950 54.840 0.020 0.000 0.845 128 L CB 0.500 42.569 42.059 0.017 0.000 1.119 128 L HN -0.097 nan 8.230 nan 0.000 0.464 129 K N 4.009 124.420 120.400 0.018 0.000 2.154 129 K HA 0.296 4.616 4.320 0.000 0.000 0.264 129 K C -2.296 174.310 176.600 0.010 0.000 1.008 129 K CA -1.696 54.599 56.287 0.014 0.000 0.937 129 K CB 0.123 32.633 32.500 0.017 0.000 1.002 129 K HN 0.265 nan 8.250 nan 0.000 0.469 130 P HA -0.095 nan 4.420 nan 0.000 0.258 130 P C 0.468 177.769 177.300 0.002 0.000 1.172 130 P CA 1.233 64.334 63.100 0.003 0.000 0.762 130 P CB 0.323 32.024 31.700 0.002 0.000 0.764 131 G N 2.172 110.971 108.800 -0.001 0.000 2.194 131 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 131 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 131 G C 0.041 174.937 174.900 -0.008 0.000 0.987 131 G CA -0.451 44.646 45.100 -0.005 0.000 0.635 131 G HN 0.530 nan 8.290 nan 0.000 0.520 132 E N 0.427 120.626 120.200 -0.001 0.000 2.331 132 E HA 0.496 4.846 4.350 0.000 0.000 0.272 132 E C 0.556 177.146 176.600 -0.016 0.000 1.036 132 E CA -0.588 55.813 56.400 0.001 0.000 0.864 132 E CB 0.998 30.712 29.700 0.024 0.000 1.035 132 E HN 0.365 nan 8.360 nan 0.000 0.408 133 L N 3.115 124.311 121.223 -0.046 0.000 2.410 133 L HA 0.215 4.555 4.340 0.000 0.000 0.273 133 L C 0.876 177.728 176.870 -0.029 0.000 1.144 133 L CA -0.099 54.695 54.840 -0.076 0.000 0.863 133 L CB 0.044 41.984 42.059 -0.199 0.000 1.140 133 L HN 0.349 nan 8.230 nan 0.000 0.463 134 R N 3.760 124.251 120.500 -0.015 0.000 2.489 134 R HA 0.182 4.522 4.340 0.000 0.000 0.287 134 R C 0.759 177.083 176.300 0.040 0.000 1.053 134 R CA -0.013 56.096 56.100 0.015 0.000 1.036 134 R CB 0.280 30.588 30.300 0.013 0.000 0.966 134 R HN 0.774 nan 8.270 nan 0.000 0.432 135 L N 2.480 123.754 121.223 0.084 0.000 5.308 135 L HA -0.370 3.970 4.340 0.000 0.000 0.421 135 L C 0.955 177.913 176.870 0.147 0.000 0.927 135 L CA 0.916 55.847 54.840 0.151 0.000 1.529 135 L CB -1.197 40.970 42.059 0.180 0.000 1.599 135 L HN 0.705 nan 8.230 nan 0.000 0.629 136 L N -0.644 120.633 121.223 0.090 0.000 2.513 136 L HA 0.161 4.501 4.340 0.000 0.000 0.222 136 L C 1.207 178.247 176.870 0.283 0.000 1.096 136 L CA 0.177 55.088 54.840 0.119 0.000 0.857 136 L CB 0.033 42.012 42.059 -0.134 0.000 1.026 136 L HN 0.158 nan 8.230 nan 0.000 0.469 137 E N 1.390 121.722 120.200 0.220 0.000 2.313 137 E HA 0.358 4.708 4.350 0.000 0.000 0.272 137 E C -0.442 176.299 176.600 0.236 0.000 1.038 137 E CA -0.119 56.439 56.400 0.262 0.000 0.863 137 E CB 2.455 32.259 29.700 0.173 0.000 1.060 137 E HN -0.084 nan 8.360 nan 0.000 0.402 138 V N -1.105 118.942 119.914 0.223 0.000 2.960 138 V HA 0.277 4.397 4.120 0.000 0.000 0.315 138 V C 0.613 176.821 176.094 0.191 0.000 1.087 138 V CA -0.805 61.634 62.300 0.232 0.000 0.982 138 V CB 1.763 33.737 31.823 0.250 0.000 1.039 138 V HN 0.577 nan 8.190 nan 0.000 0.437 139 D N 1.142 121.671 120.400 0.216 0.000 2.123 139 D HA -0.061 4.579 4.640 0.000 0.000 0.200 139 D C 0.425 176.815 176.300 0.149 0.000 0.976 139 D CA 1.035 55.134 54.000 0.165 0.000 0.831 139 D CB -0.308 40.587 40.800 0.158 0.000 0.974 139 D HN 0.515 nan 8.370 nan 0.000 0.469 140 N N 0.903 119.730 118.700 0.212 0.000 2.564 140 N HA 0.249 4.989 4.740 0.000 0.000 0.248 140 N C -0.626 174.996 175.510 0.186 0.000 0.986 140 N CA -0.393 52.764 53.050 0.179 0.000 0.921 140 N CB 1.427 40.086 38.487 0.286 0.000 1.136 140 N HN 0.127 nan 8.380 nan 0.000 0.509 141 R N 0.007 120.533 120.500 0.045 0.000 2.707 141 R HA 0.295 4.635 4.340 0.000 0.000 0.270 141 R C 0.097 176.368 176.300 -0.048 0.000 1.083 141 R CA -0.385 55.692 56.100 -0.038 0.000 1.182 141 R CB 0.785 31.012 30.300 -0.122 0.000 1.084 141 R HN 0.120 nan 8.270 nan 0.000 0.528 142 V N 3.228 123.069 119.914 -0.121 0.000 2.322 142 V HA 0.084 4.204 4.120 0.000 0.000 0.258 142 V C 0.128 176.145 176.094 -0.127 0.000 1.074 142 V CA -0.409 61.853 62.300 -0.063 0.000 0.909 142 V CB 0.809 32.538 31.823 -0.156 0.000 1.090 142 V HN 0.425 nan 8.190 nan 0.000 0.486 143 V N 7.377 127.055 119.914 -0.395 0.000 2.637 143 V HA 0.388 4.508 4.120 0.000 0.000 0.296 143 V C 0.120 176.116 176.094 -0.163 0.000 1.046 143 V CA 0.143 62.091 62.300 -0.587 0.000 1.066 143 V CB 0.999 31.816 31.823 -1.676 0.000 0.968 143 V HN 0.645 nan 8.190 nan 0.000 0.483 144 L N 5.880 126.993 121.223 -0.183 0.000 2.518 144 L HA 0.494 4.834 4.340 0.000 0.000 0.257 144 L C -2.739 173.908 176.870 -0.372 0.000 0.980 144 L CA -1.760 52.842 54.840 -0.396 0.000 0.837 144 L CB 3.232 45.171 42.059 -0.199 0.000 1.410 144 L HN 0.369 nan 8.230 nan 0.000 0.410 145 P HA 0.128 nan 4.420 nan 0.000 0.280 145 P C -0.562 176.677 177.300 -0.103 0.000 1.300 145 P CA -0.425 62.544 63.100 -0.219 0.000 0.785 145 P CB 0.754 32.320 31.700 -0.224 0.000 0.874 146 M N 1.107 120.686 119.600 -0.035 0.000 2.245 146 M HA 0.099 4.579 4.480 0.000 0.000 0.312 146 M C 0.321 176.615 176.300 -0.010 0.000 1.070 146 M CA 0.652 55.943 55.300 -0.015 0.000 1.162 146 M CB -0.380 32.227 32.600 0.011 0.000 1.448 146 M HN 0.338 nan 8.290 nan 0.000 0.446 147 E N -0.396 119.794 120.200 -0.015 0.000 2.440 147 E HA -0.173 4.177 4.350 0.000 0.000 0.246 147 E C -1.112 175.482 176.600 -0.009 0.000 1.165 147 E CA 0.503 56.897 56.400 -0.010 0.000 0.726 147 E CB -1.222 28.482 29.700 0.005 0.000 1.271 147 E HN 0.608 nan 8.360 nan 0.000 0.397 148 M N -0.041 119.544 119.600 -0.024 0.000 2.446 148 M HA 0.216 4.696 4.480 0.000 0.000 0.294 148 M C -0.038 176.241 176.300 -0.035 0.000 1.158 148 M CA -0.491 54.797 55.300 -0.021 0.000 0.899 148 M CB 2.075 34.663 32.600 -0.022 0.000 1.687 148 M HN -0.211 nan 8.290 nan 0.000 0.455 149 T N 4.457 118.996 114.554 -0.024 0.000 2.743 149 T HA 0.516 4.866 4.350 0.000 0.000 0.290 149 T C 0.240 174.916 174.700 -0.039 0.000 0.908 149 T CA 0.057 62.139 62.100 -0.031 0.000 1.092 149 T CB -0.458 68.398 68.868 -0.021 0.000 0.882 149 T HN 0.384 nan 8.240 nan 0.000 0.531 150 I N 2.640 123.176 120.570 -0.057 0.000 2.648 150 I HA 0.523 4.693 4.170 0.000 0.000 0.304 150 I C 0.456 176.522 176.117 -0.084 0.000 1.009 150 I CA -1.148 60.108 61.300 -0.073 0.000 1.114 150 I CB 1.838 39.779 38.000 -0.098 0.000 1.293 150 I HN 0.311 nan 8.210 nan 0.000 0.449 151 R N 5.766 126.208 120.500 -0.097 0.000 2.310 151 R HA 0.504 4.844 4.340 0.000 0.000 0.324 151 R C -1.289 174.912 176.300 -0.166 0.000 0.955 151 R CA -0.656 55.377 56.100 -0.113 0.000 0.830 151 R CB 0.965 31.210 30.300 -0.092 0.000 1.154 151 R HN 0.541 nan 8.270 nan 0.000 0.458 152 M N 6.051 125.532 119.600 -0.199 0.000 2.180 152 M HA 0.355 4.835 4.480 0.000 0.000 0.350 152 M C -0.797 175.333 176.300 -0.282 0.000 1.125 152 M CA -0.658 54.457 55.300 -0.308 0.000 1.031 152 M CB 1.488 33.836 32.600 -0.420 0.000 1.623 152 M HN 0.532 nan 8.290 nan 0.000 0.451 153 L N 3.974 125.019 121.223 -0.297 0.000 2.313 153 L HA 0.666 5.006 4.340 0.000 0.000 0.283 153 L C -0.580 176.117 176.870 -0.288 0.000 1.013 153 L CA -0.902 53.797 54.840 -0.234 0.000 0.816 153 L CB 1.797 43.750 42.059 -0.176 0.000 1.236 153 L HN 0.334 nan 8.230 nan 0.000 0.419 154 V N 1.895 121.668 119.914 -0.234 0.000 2.581 154 V HA 0.752 4.872 4.120 0.000 0.000 0.303 154 V C -0.048 175.975 176.094 -0.117 0.000 1.041 154 V CA -0.282 61.891 62.300 -0.213 0.000 0.907 154 V CB 1.782 33.501 31.823 -0.173 0.000 0.994 154 V HN 0.881 nan 8.190 nan 0.000 0.442 155 S N 1.887 117.530 115.700 -0.095 0.000 2.755 155 S HA 0.823 5.293 4.470 0.000 0.000 0.286 155 S C -0.999 173.543 174.600 -0.096 0.000 1.207 155 S CA 0.213 58.362 58.200 -0.085 0.000 0.892 155 S CB 1.855 64.989 63.200 -0.110 0.000 1.240 155 S HN 1.391 nan 8.310 nan 0.000 0.525 156 S N -0.458 115.154 115.700 -0.147 0.000 2.596 156 S HA 0.579 5.049 4.470 0.000 0.000 0.270 156 S C -1.008 173.425 174.600 -0.279 0.000 1.155 156 S CA -0.397 57.660 58.200 -0.238 0.000 0.827 156 S CB 1.581 64.719 63.200 -0.104 0.000 1.130 156 S HN 0.709 nan 8.310 nan 0.000 0.467 157 E N 0.383 120.332 120.200 -0.419 0.000 2.562 157 E HA 0.190 4.540 4.350 0.000 0.000 0.214 157 E C -0.485 175.985 176.600 -0.216 0.000 0.979 157 E CA 0.291 56.500 56.400 -0.319 0.000 1.002 157 E CB 0.501 29.973 29.700 -0.381 0.000 1.048 157 E HN 0.770 nan 8.360 nan 0.000 0.488 158 D N -0.901 119.373 120.400 -0.210 0.000 2.988 158 D HA 0.050 4.690 4.640 0.000 0.000 0.159 158 D C 0.776 176.986 176.300 -0.150 0.000 1.304 158 D CA -0.273 53.631 54.000 -0.159 0.000 1.564 158 D CB -0.089 40.607 40.800 -0.173 0.000 1.421 158 D HN -0.058 nan 8.370 nan 0.000 0.178 159 V N -0.694 119.110 119.914 -0.184 0.000 3.665 159 V HA 0.504 4.624 4.120 0.000 0.000 0.279 159 V C 0.185 176.115 176.094 -0.274 0.000 1.000 159 V CA -1.051 61.107 62.300 -0.237 0.000 0.935 159 V CB -0.084 31.556 31.823 -0.305 0.000 1.240 159 V HN 0.301 nan 8.190 nan 0.000 0.418 160 L N 1.297 122.320 121.223 -0.333 0.000 2.357 160 L HA 0.592 4.932 4.340 0.000 0.000 0.273 160 L C 0.161 176.726 176.870 -0.509 0.000 1.080 160 L CA -0.198 54.480 54.840 -0.271 0.000 0.803 160 L CB 0.630 42.579 42.059 -0.183 0.000 1.174 160 L HN 0.745 nan 8.230 nan 0.000 0.443 161 H N 0.468 119.488 119.070 -0.083 0.000 2.943 161 H HA 0.489 5.045 4.556 0.000 0.000 0.323 161 H C -1.248 174.179 175.328 0.163 0.000 1.296 161 H CA -0.732 55.306 56.048 -0.016 0.000 1.155 161 H CB 2.322 31.957 29.762 -0.212 0.000 1.882 161 H HN 0.439 nan 8.280 nan 0.000 0.553 162 S N 0.267 116.260 115.700 0.488 0.000 2.614 162 S HA 0.187 4.657 4.470 0.000 0.000 0.275 162 S C -1.868 173.043 174.600 0.519 0.000 1.161 162 S CA -0.658 57.793 58.200 0.418 0.000 0.969 162 S CB 0.674 64.010 63.200 0.228 0.000 1.059 162 S HN 0.492 nan 8.310 nan 0.000 0.482 163 W N 5.481 126.858 121.300 0.129 0.000 2.387 163 W HA 0.644 5.304 4.660 0.000 0.000 0.310 163 W C -0.099 176.338 176.519 -0.137 0.000 1.181 163 W CA 0.002 57.198 57.345 -0.248 0.000 1.333 163 W CB 0.591 29.756 29.460 -0.492 0.000 1.286 163 W HN 0.818 nan 8.180 nan 0.000 0.455 164 A N 4.347 126.969 122.820 -0.330 0.000 2.365 164 A HA 0.797 5.117 4.320 0.000 0.000 0.318 164 A C -1.550 175.762 177.584 -0.453 0.000 1.091 164 A CA -0.702 51.180 52.037 -0.259 0.000 0.763 164 A CB 1.748 20.695 19.000 -0.089 0.000 1.248 164 A HN 0.392 nan 8.150 nan 0.000 0.442 165 V N 4.464 124.194 119.914 -0.307 0.000 2.564 165 V HA 0.190 4.310 4.120 0.000 0.000 0.259 165 V C -1.975 174.037 176.094 -0.137 0.000 0.936 165 V CA -0.734 61.398 62.300 -0.280 0.000 0.867 165 V CB 0.988 32.589 31.823 -0.370 0.000 1.076 165 V HN 0.745 nan 8.190 nan 0.000 0.476 166 P HA -0.261 nan 4.420 nan 0.000 0.221 166 P C 1.802 179.063 177.300 -0.065 0.000 1.160 166 P CA 2.396 65.469 63.100 -0.045 0.000 0.933 166 P CB 0.152 31.855 31.700 0.004 0.000 0.793 167 S N -1.288 114.388 115.700 -0.041 0.000 2.419 167 S HA -0.114 4.356 4.470 0.000 0.000 0.235 167 S C 1.724 176.229 174.600 -0.158 0.000 1.019 167 S CA 1.139 59.301 58.200 -0.063 0.000 0.982 167 S CB -0.916 62.287 63.200 0.005 0.000 0.789 167 S HN 0.154 nan 8.310 nan 0.000 0.490 168 L N 0.449 121.571 121.223 -0.169 0.000 2.616 168 L HA 0.330 4.670 4.340 0.000 0.000 0.229 168 L C 1.290 178.082 176.870 -0.130 0.000 1.110 168 L CA 0.175 54.910 54.840 -0.174 0.000 0.884 168 L CB -0.136 41.818 42.059 -0.176 0.000 1.115 168 L HN 0.469 nan 8.230 nan 0.000 0.481 169 G N 1.537 110.260 108.800 -0.128 0.000 2.341 169 G HA2 -0.235 3.725 3.960 0.000 0.000 0.278 169 G HA3 -0.235 3.725 3.960 0.000 0.000 0.278 169 G C -0.438 174.419 174.900 -0.071 0.000 1.111 169 G CA -0.171 44.856 45.100 -0.121 0.000 0.982 169 G HN 0.193 nan 8.290 nan 0.000 0.502 170 L N -0.735 120.456 121.223 -0.053 0.000 2.381 170 L HA 0.868 5.208 4.340 0.000 0.000 0.268 170 L C 0.056 176.933 176.870 0.011 0.000 0.997 170 L CA -1.010 53.831 54.840 0.001 0.000 0.818 170 L CB 2.655 44.752 42.059 0.063 0.000 1.310 170 L HN 0.190 nan 8.230 nan 0.000 0.416 171 K N 1.585 122.015 120.400 0.050 0.000 2.606 171 K HA 0.529 4.849 4.320 0.000 0.000 0.259 171 K C -1.782 174.869 176.600 0.084 0.000 1.001 171 K CA -0.261 56.068 56.287 0.070 0.000 0.881 171 K CB 2.005 34.532 32.500 0.044 0.000 1.288 171 K HN 0.640 nan 8.250 nan 0.000 0.452 172 T N 2.437 117.068 114.554 0.130 0.000 2.921 172 T HA 0.252 4.602 4.350 0.000 0.000 0.297 172 T C -1.393 173.383 174.700 0.126 0.000 1.013 172 T CA -0.803 61.352 62.100 0.092 0.000 0.990 172 T CB 1.413 70.315 68.868 0.058 0.000 1.023 172 T HN 0.424 nan 8.240 nan 0.000 0.447 173 D N 2.254 122.706 120.400 0.087 0.000 2.345 173 D HA 0.473 5.113 4.640 0.000 0.000 0.247 173 D C -0.075 176.284 176.300 0.100 0.000 1.108 173 D CA -0.181 53.880 54.000 0.102 0.000 0.894 173 D CB 0.915 41.745 40.800 0.050 0.000 1.203 173 D HN 0.652 nan 8.370 nan 0.000 0.430 174 A N 3.074 125.987 122.820 0.156 0.000 2.478 174 A HA 0.459 4.779 4.320 0.000 0.000 0.327 174 A C -0.124 177.482 177.584 0.036 0.000 1.431 174 A CA -0.538 51.574 52.037 0.125 0.000 1.014 174 A CB -0.423 18.732 19.000 0.259 0.000 1.143 174 A HN 0.510 nan 8.150 nan 0.000 0.532 175 I N 4.755 125.320 120.570 -0.009 0.000 2.362 175 I HA 0.310 4.480 4.170 0.000 0.000 0.289 175 I C -2.099 173.982 176.117 -0.060 0.000 0.994 175 I CA -2.409 58.868 61.300 -0.039 0.000 1.158 175 I CB 2.181 40.160 38.000 -0.035 0.000 1.315 175 I HN 0.411 nan 8.210 nan 0.000 0.451 176 P HA 0.030 nan 4.420 nan 0.000 0.263 176 P C 0.830 178.087 177.300 -0.071 0.000 1.195 176 P CA 0.697 63.745 63.100 -0.088 0.000 0.762 176 P CB 0.843 32.486 31.700 -0.095 0.000 0.799 177 G N 2.260 111.018 108.800 -0.070 0.000 2.195 177 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 177 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 177 G C 0.245 175.113 174.900 -0.053 0.000 0.984 177 G CA -0.085 44.981 45.100 -0.057 0.000 0.633 177 G HN 0.749 nan 8.290 nan 0.000 0.525 178 R N -0.578 119.887 120.500 -0.057 0.000 2.803 178 R HA 0.753 5.093 4.340 0.000 0.000 0.276 178 R C -1.479 174.784 176.300 -0.061 0.000 0.978 178 R CA -1.042 55.026 56.100 -0.053 0.000 0.939 178 R CB 1.158 31.430 30.300 -0.046 0.000 1.179 178 R HN 0.280 nan 8.270 nan 0.000 0.472 179 L N 3.801 124.988 121.223 -0.061 0.000 2.417 179 L HA 0.418 4.758 4.340 0.000 0.000 0.259 179 L C -1.461 175.366 176.870 -0.072 0.000 1.023 179 L CA -0.452 54.344 54.840 -0.073 0.000 0.901 179 L CB 1.076 43.093 42.059 -0.071 0.000 1.227 179 L HN 0.530 nan 8.230 nan 0.000 0.454 180 N N 3.522 122.176 118.700 -0.076 0.000 2.444 180 N HA 0.219 4.959 4.740 0.000 0.000 0.271 180 N C -0.586 174.868 175.510 -0.094 0.000 1.069 180 N CA -0.101 52.906 53.050 -0.071 0.000 0.965 180 N CB 1.495 39.950 38.487 -0.052 0.000 1.092 180 N HN 0.611 nan 8.380 nan 0.000 0.476 181 Q N 0.935 120.685 119.800 -0.085 0.000 2.214 181 Q HA 0.529 4.869 4.340 0.000 0.000 0.251 181 Q C -0.889 175.060 176.000 -0.086 0.000 0.936 181 Q CA -0.360 55.386 55.803 -0.095 0.000 0.894 181 Q CB 1.102 29.792 28.738 -0.080 0.000 1.252 181 Q HN 0.544 nan 8.270 nan 0.000 0.448 182 T N 1.006 115.503 114.554 -0.095 0.000 3.087 182 T HA 0.280 4.630 4.350 0.000 0.000 0.351 182 T C -1.470 173.184 174.700 -0.077 0.000 1.520 182 T CA -0.401 61.656 62.100 -0.072 0.000 1.111 182 T CB 1.542 70.382 68.868 -0.047 0.000 1.353 182 T HN 0.709 nan 8.240 nan 0.000 0.481 183 T N 3.685 118.203 114.554 -0.059 0.000 2.824 183 T HA 0.737 5.087 4.350 0.000 0.000 0.280 183 T C -0.501 174.172 174.700 -0.045 0.000 0.995 183 T CA -0.673 61.392 62.100 -0.059 0.000 1.009 183 T CB 0.872 69.708 68.868 -0.054 0.000 0.955 183 T HN 0.595 nan 8.240 nan 0.000 0.452 184 L N 4.594 125.788 121.223 -0.048 0.000 2.334 184 L HA 0.811 5.151 4.340 0.000 0.000 0.273 184 L C -0.635 176.202 176.870 -0.055 0.000 1.013 184 L CA -0.952 53.865 54.840 -0.038 0.000 0.816 184 L CB 1.798 43.844 42.059 -0.022 0.000 1.278 184 L HN 0.726 nan 8.230 nan 0.000 0.431 185 M N 4.244 123.805 119.600 -0.065 0.000 2.522 185 M HA 0.090 4.570 4.480 0.000 0.000 0.171 185 M C -1.544 174.702 176.300 -0.089 0.000 0.944 185 M CA -0.064 55.195 55.300 -0.068 0.000 0.844 185 M CB 1.232 33.800 32.600 -0.054 0.000 2.871 185 M HN 0.559 nan 8.290 nan 0.000 0.391 186 S N 1.216 116.856 115.700 -0.098 0.000 2.513 186 S HA 0.431 4.901 4.470 0.000 0.000 0.276 186 S C 0.912 175.462 174.600 -0.083 0.000 1.254 186 S CA 0.029 58.149 58.200 -0.134 0.000 1.053 186 S CB 1.008 64.125 63.200 -0.139 0.000 0.958 186 S HN 0.674 nan 8.310 nan 0.000 0.491 187 S N 3.980 119.626 115.700 -0.089 0.000 2.593 187 S HA 0.259 4.729 4.470 0.000 0.000 0.217 187 S C 0.437 175.029 174.600 -0.015 0.000 0.966 187 S CA 0.145 58.319 58.200 -0.044 0.000 0.914 187 S CB -0.054 63.120 63.200 -0.043 0.000 0.776 187 S HN 0.661 nan 8.310 nan 0.000 0.523 188 R N 0.743 121.241 120.500 -0.002 0.000 2.764 188 R HA 0.400 4.740 4.340 0.000 0.000 0.270 188 R C -3.112 173.272 176.300 0.140 0.000 1.014 188 R CA -1.986 54.155 56.100 0.068 0.000 0.904 188 R CB 1.458 31.827 30.300 0.114 0.000 1.236 188 R HN 0.001 nan 8.270 nan 0.000 0.466 189 P HA 0.439 nan 4.420 nan 0.000 0.282 189 P C -0.292 177.052 177.300 0.074 0.000 1.259 189 P CA -0.026 63.121 63.100 0.079 0.000 0.826 189 P CB 1.739 33.439 31.700 -0.001 0.000 1.064 190 G N 0.285 109.061 108.800 -0.039 0.000 2.340 190 G HA2 0.137 4.097 3.960 0.000 0.000 0.282 190 G HA3 0.137 4.097 3.960 0.000 0.000 0.282 190 G C -1.998 172.614 174.900 -0.479 0.000 1.312 190 G CA -0.855 44.076 45.100 -0.282 0.000 0.942 190 G HN 0.480 nan 8.290 nan 0.000 0.495 191 L N 0.364 121.194 121.223 -0.656 0.000 2.296 191 L HA 0.651 4.991 4.340 0.000 0.000 0.286 191 L C -1.046 175.330 176.870 -0.825 0.000 1.023 191 L CA -0.726 53.782 54.840 -0.555 0.000 0.812 191 L CB 1.488 43.408 42.059 -0.230 0.000 1.223 191 L HN 0.571 nan 8.230 nan 0.000 0.421 192 Y N 2.221 122.381 120.300 -0.233 0.000 2.329 192 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 192 Y C -0.611 175.086 175.900 -0.338 0.000 0.992 192 Y CA -0.736 57.269 58.100 -0.158 0.000 1.151 192 Y CB 1.428 39.822 38.460 -0.110 0.000 1.150 192 Y HN 0.343 nan 8.280 nan 0.000 0.450 193 Y N 1.194 121.520 120.300 0.043 0.000 2.403 193 Y HA 0.825 5.375 4.550 0.000 0.000 0.323 193 Y C 0.768 176.615 175.900 -0.089 0.000 1.226 193 Y CA -0.798 57.282 58.100 -0.033 0.000 1.235 193 Y CB 2.015 40.465 38.460 -0.016 0.000 1.248 193 Y HN 0.683 nan 8.280 nan 0.000 0.489 194 G N 0.422 109.226 108.800 0.006 0.000 2.649 194 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 194 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 194 G C -2.072 172.797 174.900 -0.052 0.000 1.426 194 G CA -0.973 44.063 45.100 -0.106 0.000 0.794 194 G HN 0.466 nan 8.290 nan 0.000 0.483 195 Q N -1.067 118.710 119.800 -0.038 0.000 2.421 195 Q HA 0.416 4.756 4.340 0.000 0.000 0.280 195 Q C -0.657 175.422 176.000 0.132 0.000 1.085 195 Q CA -0.793 55.044 55.803 0.057 0.000 0.807 195 Q CB 2.971 31.728 28.738 0.030 0.000 1.405 195 Q HN 0.777 nan 8.270 nan 0.000 0.419 196 C N 1.638 121.112 119.300 0.290 0.000 2.601 196 C HA 0.113 4.573 4.460 0.000 0.000 0.405 196 C C 0.523 175.749 174.990 0.394 0.000 1.441 196 C CA 0.149 59.449 59.018 0.471 0.000 1.555 196 C CB -1.098 26.972 27.740 0.551 0.000 2.450 196 C HN 0.701 nan 8.230 nan 0.000 0.614 197 S N 4.117 120.027 115.700 0.349 0.000 2.577 197 S HA 0.341 4.811 4.470 0.000 0.000 0.239 197 S C -0.437 174.284 174.600 0.202 0.000 1.236 197 S CA -0.030 58.329 58.200 0.265 0.000 1.233 197 S CB -0.488 62.805 63.200 0.154 0.000 0.908 197 S HN 0.882 nan 8.310 nan 0.000 0.493 198 E N 1.314 121.616 120.200 0.170 0.000 2.647 198 E HA 0.190 4.540 4.350 0.000 0.000 0.320 198 E C -0.785 175.498 176.600 -0.528 0.000 0.951 198 E CA -0.350 55.985 56.400 -0.107 0.000 0.809 198 E CB 0.667 30.340 29.700 -0.045 0.000 1.295 198 E HN 0.342 nan 8.360 nan 0.000 0.407 199 I N 4.870 125.004 120.570 -0.728 0.000 2.919 199 I HA -0.093 4.077 4.170 0.000 0.000 0.299 199 I C 0.638 176.448 176.117 -0.511 0.000 1.221 199 I CA 0.856 61.618 61.300 -0.896 0.000 1.424 199 I CB 0.129 37.905 38.000 -0.372 0.000 1.358 199 I HN 0.826 nan 8.210 nan 0.000 0.551 200 C N 5.110 124.202 119.300 -0.347 0.000 3.512 200 C HA 0.807 5.267 4.460 0.000 0.000 0.276 200 C C 0.622 175.671 174.990 0.098 0.000 1.592 200 C CA 0.081 58.946 59.018 -0.255 0.000 1.803 200 C CB -1.109 26.260 27.740 -0.619 0.000 2.996 200 C HN 1.303 nan 8.230 nan 0.000 0.590 201 G N 1.049 110.022 108.800 0.288 0.000 2.422 201 G HA2 0.082 4.042 3.960 0.000 0.000 0.607 201 G HA3 0.082 4.042 3.960 0.000 0.000 0.607 201 G C 0.468 175.687 174.900 0.531 0.000 1.270 201 G CA -0.061 45.348 45.100 0.516 0.000 0.992 201 G HN 0.497 nan 8.290 nan 0.000 0.499 202 S N 0.145 116.045 115.700 0.332 0.000 2.434 202 S HA -0.231 4.239 4.470 0.000 0.000 0.250 202 S C 1.463 175.809 174.600 -0.424 0.000 1.102 202 S CA 2.051 60.139 58.200 -0.187 0.000 1.104 202 S CB -0.231 62.709 63.200 -0.434 0.000 0.957 202 S HN 0.635 nan 8.310 nan 0.000 0.456 203 N N -0.186 117.845 118.700 -1.114 0.000 2.401 203 N HA 0.115 4.855 4.740 0.000 0.000 0.264 203 N C 0.670 176.096 175.510 -0.140 0.000 1.238 203 N CA -0.001 52.675 53.050 -0.624 0.000 0.889 203 N CB 0.440 38.514 38.487 -0.687 0.000 1.196 203 N HN 0.453 nan 8.380 nan 0.000 0.511 204 H N 0.962 120.045 119.070 0.021 0.000 2.426 204 H HA 0.003 4.559 4.556 0.000 0.000 0.298 204 H C 1.333 176.600 175.328 -0.102 0.000 1.107 204 H CA 1.808 57.939 56.048 0.138 0.000 1.298 204 H CB 0.194 30.027 29.762 0.118 0.000 1.377 204 H HN -0.023 nan 8.280 nan 0.000 0.519 205 S N -0.691 114.524 115.700 -0.807 0.000 2.522 205 S HA 0.038 4.508 4.470 0.000 0.000 0.227 205 S C -0.128 173.957 174.600 -0.859 0.000 0.986 205 S CA 0.395 57.966 58.200 -1.049 0.000 0.929 205 S CB -0.050 62.273 63.200 -1.461 0.000 0.769 205 S HN 0.427 nan 8.310 nan 0.000 0.529 206 F N 2.051 121.999 119.950 -0.003 0.000 2.471 206 F HA 0.474 5.001 4.527 0.000 0.000 0.318 206 F C 0.075 175.975 175.800 0.166 0.000 1.308 206 F CA -0.711 57.327 58.000 0.064 0.000 1.162 206 F CB 0.023 39.035 39.000 0.019 0.000 1.383 206 F HN 0.020 nan 8.300 nan 0.000 0.552 207 M N 0.492 120.279 119.600 0.313 0.000 5.137 207 M HA 0.351 4.831 4.480 0.000 0.000 0.603 207 M C -3.392 173.183 176.300 0.457 0.000 2.327 207 M CA -1.209 54.307 55.300 0.361 0.000 0.365 207 M CB 0.764 33.525 32.600 0.269 0.000 1.978 207 M HN -0.171 nan 8.290 nan 0.000 0.650 208 P HA 0.459 nan 4.420 nan 0.000 0.282 208 P C -0.666 176.793 177.300 0.266 0.000 1.286 208 P CA -0.017 63.259 63.100 0.293 0.000 0.777 208 P CB 1.315 33.166 31.700 0.252 0.000 1.184 209 I N -0.820 119.773 120.570 0.039 0.000 2.534 209 I HA 0.282 4.452 4.170 0.000 0.000 0.288 209 I C -0.639 175.360 176.117 -0.196 0.000 1.077 209 I CA -0.900 60.312 61.300 -0.147 0.000 1.051 209 I CB 2.288 39.897 38.000 -0.653 0.000 1.234 209 I HN -0.040 nan 8.210 nan 0.000 0.425 210 V N 6.789 126.587 119.914 -0.195 0.000 2.540 210 V HA 0.545 4.665 4.120 0.000 0.000 0.302 210 V C -0.321 175.601 176.094 -0.287 0.000 1.035 210 V CA -0.611 61.435 62.300 -0.424 0.000 0.873 210 V CB 2.100 33.639 31.823 -0.474 0.000 0.992 210 V HN 0.452 nan 8.190 nan 0.000 0.428 211 L N 3.342 124.393 121.223 -0.286 0.000 2.341 211 L HA 0.649 4.989 4.340 0.000 0.000 0.278 211 L C -0.291 176.491 176.870 -0.147 0.000 1.005 211 L CA -0.475 54.285 54.840 -0.135 0.000 0.818 211 L CB 2.266 44.318 42.059 -0.011 0.000 1.259 211 L HN 0.668 nan 8.230 nan 0.000 0.418 212 E N 3.567 123.678 120.200 -0.147 0.000 2.073 212 E HA 0.343 4.693 4.350 0.000 0.000 0.269 212 E C -1.270 175.269 176.600 -0.103 0.000 0.917 212 E CA -0.633 55.672 56.400 -0.158 0.000 0.757 212 E CB 0.996 30.569 29.700 -0.212 0.000 1.111 212 E HN 0.371 nan 8.360 nan 0.000 0.410 213 L N 6.440 127.640 121.223 -0.038 0.000 2.272 213 L HA 0.327 4.667 4.340 0.000 0.000 0.284 213 L C 0.004 176.860 176.870 -0.024 0.000 1.045 213 L CA -0.488 54.355 54.840 0.004 0.000 0.842 213 L CB 0.333 42.470 42.059 0.129 0.000 1.224 213 L HN 0.419 nan 8.230 nan 0.000 0.430 214 V N 2.846 122.742 119.914 -0.030 0.000 3.166 214 V HA 0.769 4.889 4.120 0.000 0.000 0.317 214 V C -2.617 173.495 176.094 0.030 0.000 1.136 214 V CA -2.556 59.719 62.300 -0.041 0.000 1.035 214 V CB 2.088 33.897 31.823 -0.024 0.000 1.110 214 V HN 0.395 nan 8.190 nan 0.000 0.450 215 P HA 0.249 nan 4.420 nan 0.000 0.274 215 P C 0.691 178.156 177.300 0.274 0.000 1.237 215 P CA -0.364 62.821 63.100 0.142 0.000 0.793 215 P CB 0.704 32.494 31.700 0.151 0.000 0.977 216 L N 3.028 124.393 121.223 0.237 0.000 2.030 216 L HA -0.289 4.051 4.340 0.000 0.000 0.222 216 L C 1.930 179.012 176.870 0.353 0.000 1.082 216 L CA 2.161 57.181 54.840 0.300 0.000 0.785 216 L CB -1.048 41.139 42.059 0.213 0.000 0.895 216 L HN 0.294 nan 8.230 nan 0.000 0.439 217 K N -0.751 119.813 120.400 0.274 0.000 2.015 217 K HA -0.264 4.056 4.320 0.000 0.000 0.220 217 K C 2.147 178.849 176.600 0.169 0.000 1.055 217 K CA 2.668 59.055 56.287 0.167 0.000 0.951 217 K CB -1.060 31.487 32.500 0.079 0.000 0.725 217 K HN 0.518 nan 8.250 nan 0.000 0.449 218 Y N -0.344 120.041 120.300 0.143 0.000 2.256 218 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 218 Y C 2.276 178.312 175.900 0.227 0.000 1.155 218 Y CA 0.832 59.021 58.100 0.149 0.000 1.203 218 Y CB -0.418 38.117 38.460 0.124 0.000 0.980 218 Y HN 0.074 nan 8.280 nan 0.000 0.530 219 F N 1.537 121.675 119.950 0.315 0.000 2.095 219 F HA -0.210 4.316 4.527 0.000 0.000 0.298 219 F C 1.956 177.971 175.800 0.357 0.000 1.104 219 F CA 1.731 59.921 58.000 0.317 0.000 1.232 219 F CB -0.612 38.537 39.000 0.249 0.000 0.987 219 F HN 0.043 nan 8.300 nan 0.000 0.475 220 E N 0.303 120.489 120.200 -0.022 0.000 2.038 220 E HA -0.243 4.107 4.350 0.000 0.000 0.195 220 E C 2.189 178.694 176.600 -0.158 0.000 1.000 220 E CA 1.816 58.121 56.400 -0.158 0.000 0.803 220 E CB -0.199 29.494 29.700 -0.013 0.000 0.750 220 E HN 0.417 nan 8.360 nan 0.000 0.448 221 K N 0.072 120.437 120.400 -0.058 0.000 2.020 221 K HA -0.224 4.096 4.320 0.000 0.000 0.212 221 K C 1.928 178.471 176.600 -0.096 0.000 1.050 221 K CA 1.677 57.922 56.287 -0.071 0.000 0.929 221 K CB -0.409 32.067 32.500 -0.041 0.000 0.714 221 K HN 0.259 nan 8.250 nan 0.000 0.443 222 W N 2.283 123.496 121.300 -0.145 0.000 2.338 222 W HA -0.253 4.407 4.660 0.000 0.000 0.304 222 W C 2.000 178.362 176.519 -0.261 0.000 1.212 222 W CA 2.157 59.407 57.345 -0.159 0.000 1.264 222 W CB -0.337 29.071 29.460 -0.087 0.000 1.142 222 W HN -0.031 nan 8.180 nan 0.000 0.512 223 S N 1.150 116.401 115.700 -0.748 0.000 2.351 223 S HA -0.273 4.197 4.470 0.000 0.000 0.220 223 S C 2.137 176.313 174.600 -0.707 0.000 1.035 223 S CA 1.938 59.541 58.200 -0.995 0.000 1.031 223 S CB -1.541 61.295 63.200 -0.606 0.000 0.928 223 S HN 0.478 nan 8.310 nan 0.000 0.433 224 A N 2.471 125.029 122.820 -0.438 0.000 1.859 224 A HA -0.194 4.126 4.320 0.000 0.000 0.217 224 A C 2.455 179.850 177.584 -0.314 0.000 1.198 224 A CA 2.633 54.493 52.037 -0.296 0.000 0.629 224 A CB -1.397 17.480 19.000 -0.205 0.000 0.830 224 A HN 0.663 nan 8.150 nan 0.000 0.446 225 S N -1.278 114.220 115.700 -0.338 0.000 2.419 225 S HA -0.164 4.306 4.470 0.000 0.000 0.233 225 S C 1.722 176.106 174.600 -0.361 0.000 1.016 225 S CA 1.783 59.810 58.200 -0.288 0.000 0.974 225 S CB -0.422 62.650 63.200 -0.214 0.000 0.786 225 S HN 0.367 nan 8.310 nan 0.000 0.492 226 M N 1.441 120.676 119.600 -0.608 0.000 2.557 226 M HA 0.321 4.801 4.480 0.000 0.000 0.259 226 M C 0.495 176.579 176.300 -0.359 0.000 1.086 226 M CA 0.132 55.062 55.300 -0.616 0.000 1.096 226 M CB -0.960 30.938 32.600 -1.170 0.000 1.424 226 M HN 0.296 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.046 121.223 -0.295 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.740 54.840 -0.167 0.000 0.813 227 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502