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 3abm_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.480 177.584 -0.174 0.000 1.274 2 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 2 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 3 Y N -0.516 119.766 120.300 -0.030 0.000 2.621 3 Y HA 0.859 5.409 4.550 0.000 0.000 0.334 3 Y C -2.659 173.225 175.900 -0.027 0.000 1.074 3 Y CA -3.368 54.712 58.100 -0.033 0.000 1.149 3 Y CB -0.232 38.215 38.460 -0.023 0.000 1.302 3 Y HN 0.422 nan 8.280 nan 0.000 0.501 4 P HA 0.112 nan 4.420 nan 0.000 0.266 4 P C -0.368 176.988 177.300 0.094 0.000 1.195 4 P CA 0.460 63.599 63.100 0.065 0.000 0.768 4 P CB 0.252 31.989 31.700 0.062 0.000 0.838 5 M N -1.862 117.750 119.600 0.021 0.000 2.818 5 M HA -0.270 4.210 4.480 0.000 0.000 0.194 5 M C 0.264 176.576 176.300 0.020 0.000 0.586 5 M CA 0.797 56.112 55.300 0.024 0.000 0.664 5 M CB -1.847 30.784 32.600 0.052 0.000 2.418 5 M HN 0.500 nan 8.290 nan 0.000 0.517 6 Q N 1.273 121.017 119.800 -0.094 0.000 2.330 6 Q HA 0.228 4.568 4.340 0.000 0.000 0.279 6 Q C 0.761 176.694 176.000 -0.112 0.000 1.024 6 Q CA 0.170 55.856 55.803 -0.194 0.000 0.900 6 Q CB 0.723 29.066 28.738 -0.657 0.000 1.221 6 Q HN 0.605 nan 8.270 nan 0.000 0.396 7 L N 2.569 123.768 121.223 -0.039 0.000 2.388 7 L HA 0.355 4.695 4.340 0.000 0.000 0.209 7 L C 1.022 177.841 176.870 -0.084 0.000 1.061 7 L CA 0.421 55.241 54.840 -0.034 0.000 0.834 7 L CB 0.289 42.363 42.059 0.025 0.000 1.029 7 L HN 0.746 nan 8.230 nan 0.000 0.473 8 G N -1.193 107.564 108.800 -0.073 0.000 3.217 8 G HA2 0.431 4.391 3.960 0.000 0.000 0.213 8 G HA3 0.431 4.391 3.960 0.000 0.000 0.213 8 G C -1.004 173.796 174.900 -0.165 0.000 1.294 8 G CA -0.636 44.382 45.100 -0.137 0.000 0.987 8 G HN -0.182 nan 8.290 nan 0.000 0.584 9 F N 0.884 120.794 119.950 -0.067 0.000 2.506 9 F HA 0.194 4.721 4.527 0.000 0.000 0.351 9 F C 1.446 177.230 175.800 -0.027 0.000 1.136 9 F CA -0.082 57.870 58.000 -0.081 0.000 1.298 9 F CB 0.689 39.632 39.000 -0.095 0.000 1.145 9 F HN 0.234 nan 8.300 nan 0.000 0.593 10 Q N 1.705 121.618 119.800 0.188 0.000 2.333 10 Q HA -0.063 4.277 4.340 0.000 0.000 0.299 10 Q C -0.719 175.379 176.000 0.164 0.000 1.067 10 Q CA -0.173 55.725 55.803 0.158 0.000 0.943 10 Q CB 0.211 29.019 28.738 0.116 0.000 1.233 10 Q HN 0.440 nan 8.270 nan 0.000 0.401 11 D N 0.984 121.490 120.400 0.177 0.000 2.506 11 D HA 0.105 4.745 4.640 0.000 0.000 0.234 11 D C -0.315 176.024 176.300 0.065 0.000 1.143 11 D CA 0.316 54.388 54.000 0.119 0.000 0.871 11 D CB 0.504 41.376 40.800 0.119 0.000 1.190 11 D HN 0.567 nan 8.370 nan 0.000 0.459 12 A N 1.976 124.802 122.820 0.011 0.000 2.407 12 A HA 0.351 4.671 4.320 0.000 0.000 0.248 12 A C 0.964 178.522 177.584 -0.043 0.000 1.082 12 A CA -0.071 51.941 52.037 -0.042 0.000 0.785 12 A CB 0.451 19.409 19.000 -0.070 0.000 1.020 12 A HN 0.565 nan 8.150 nan 0.000 0.489 13 T N 0.336 114.823 114.554 -0.112 0.000 2.975 13 T HA 0.225 4.575 4.350 0.000 0.000 0.261 13 T C 0.415 175.000 174.700 -0.191 0.000 0.984 13 T CA 0.659 62.641 62.100 -0.198 0.000 0.911 13 T CB -0.128 68.459 68.868 -0.469 0.000 1.127 13 T HN 1.017 nan 8.240 nan 0.000 0.514 14 S N 0.592 116.206 115.700 -0.143 0.000 2.570 14 S HA 0.539 5.009 4.470 0.000 0.000 0.286 14 S C -2.706 171.849 174.600 -0.075 0.000 1.099 14 S CA -1.432 56.700 58.200 -0.113 0.000 0.913 14 S CB 2.365 65.493 63.200 -0.120 0.000 1.085 14 S HN -0.260 nan 8.310 nan 0.000 0.480 15 P HA -0.074 nan 4.420 nan 0.000 0.217 15 P C 1.238 178.521 177.300 -0.027 0.000 1.148 15 P CA 0.659 63.743 63.100 -0.025 0.000 0.828 15 P CB 0.076 31.765 31.700 -0.020 0.000 0.783 16 I N -1.653 118.888 120.570 -0.048 0.000 2.333 16 I HA -0.097 4.073 4.170 0.000 0.000 0.246 16 I C 2.062 178.129 176.117 -0.082 0.000 1.106 16 I CA 1.328 62.595 61.300 -0.055 0.000 1.411 16 I CB -1.116 36.849 38.000 -0.059 0.000 1.082 16 I HN -0.008 nan 8.210 nan 0.000 0.420 17 M N 1.178 120.715 119.600 -0.105 0.000 2.108 17 M HA -0.230 4.250 4.480 0.000 0.000 0.261 17 M C 1.975 178.181 176.300 -0.157 0.000 1.066 17 M CA 1.812 57.020 55.300 -0.153 0.000 1.107 17 M CB -0.477 32.029 32.600 -0.158 0.000 1.356 17 M HN 0.227 nan 8.290 nan 0.000 0.406 18 E N -0.816 119.323 120.200 -0.101 0.000 2.077 18 E HA -0.250 4.100 4.350 0.000 0.000 0.193 18 E C 1.990 178.532 176.600 -0.096 0.000 0.989 18 E CA 1.425 57.760 56.400 -0.108 0.000 0.800 18 E CB -0.350 29.362 29.700 0.019 0.000 0.746 18 E HN 0.529 nan 8.360 nan 0.000 0.452 19 E N 1.262 121.476 120.200 0.023 0.000 2.070 19 E HA -0.176 4.174 4.350 0.000 0.000 0.197 19 E C 1.986 178.623 176.600 0.062 0.000 1.004 19 E CA 1.005 57.459 56.400 0.090 0.000 0.805 19 E CB -0.203 29.517 29.700 0.034 0.000 0.744 19 E HN 0.207 nan 8.360 nan 0.000 0.451 20 L N -0.188 121.017 121.223 -0.031 0.000 2.046 20 L HA -0.206 4.134 4.340 0.000 0.000 0.208 20 L C 2.483 179.321 176.870 -0.054 0.000 1.077 20 L CA 0.986 55.809 54.840 -0.028 0.000 0.747 20 L CB -0.524 41.407 42.059 -0.214 0.000 0.896 20 L HN 0.218 nan 8.230 nan 0.000 0.432 21 L N -1.086 120.012 121.223 -0.208 0.000 2.012 21 L HA -0.265 4.075 4.340 0.000 0.000 0.210 21 L C 2.774 179.606 176.870 -0.064 0.000 1.073 21 L CA 1.254 55.997 54.840 -0.161 0.000 0.748 21 L CB -0.989 40.902 42.059 -0.280 0.000 0.891 21 L HN 0.387 nan 8.230 nan 0.000 0.431 22 H N -1.257 117.894 119.070 0.134 0.000 2.428 22 H HA -0.143 4.413 4.556 0.000 0.000 0.296 22 H C 2.068 177.513 175.328 0.195 0.000 1.062 22 H CA 1.455 57.587 56.048 0.140 0.000 1.350 22 H CB -0.338 29.485 29.762 0.101 0.000 1.403 22 H HN 0.358 nan 8.280 nan 0.000 0.533 23 F N 1.240 121.290 119.950 0.166 0.000 2.186 23 F HA -0.184 4.343 4.527 0.000 0.000 0.299 23 F C 2.874 178.808 175.800 0.224 0.000 1.090 23 F CA 1.259 59.356 58.000 0.161 0.000 1.307 23 F CB -0.163 38.897 39.000 0.100 0.000 1.019 23 F HN 0.172 nan 8.300 nan 0.000 0.489 24 H N 0.199 119.218 119.070 -0.086 0.000 2.352 24 H HA -0.180 4.376 4.556 0.000 0.000 0.299 24 H C 1.505 176.803 175.328 -0.050 0.000 1.097 24 H CA 2.073 58.063 56.048 -0.097 0.000 1.311 24 H CB -0.293 29.600 29.762 0.219 0.000 1.377 24 H HN 0.267 nan 8.280 nan 0.000 0.504 25 D N -0.460 119.933 120.400 -0.013 0.000 2.123 25 D HA -0.172 4.468 4.640 0.000 0.000 0.196 25 D C 2.164 178.436 176.300 -0.047 0.000 0.992 25 D CA 1.554 55.533 54.000 -0.034 0.000 0.833 25 D CB -0.628 40.246 40.800 0.124 0.000 0.954 25 D HN 0.609 nan 8.370 nan 0.000 0.455 26 H N 0.099 119.107 119.070 -0.103 0.000 2.353 26 H HA -0.048 4.508 4.556 0.000 0.000 0.300 26 H C 1.731 176.945 175.328 -0.190 0.000 1.090 26 H CA 2.353 58.348 56.048 -0.087 0.000 1.327 26 H CB -0.169 29.582 29.762 -0.018 0.000 1.383 26 H HN -0.046 nan 8.280 nan 0.000 0.508 27 T N 0.879 115.191 114.554 -0.403 0.000 2.812 27 T HA -0.080 4.270 4.350 0.000 0.000 0.264 27 T C 1.942 176.399 174.700 -0.405 0.000 1.042 27 T CA 1.003 62.813 62.100 -0.484 0.000 1.140 27 T CB -0.349 68.187 68.868 -0.553 0.000 0.870 27 T HN 0.197 nan 8.240 nan 0.000 0.445 28 L N 1.094 122.033 121.223 -0.472 0.000 2.131 28 L HA 0.132 4.472 4.340 0.000 0.000 0.210 28 L C 2.225 178.950 176.870 -0.242 0.000 1.092 28 L CA 1.522 56.081 54.840 -0.468 0.000 0.759 28 L CB -0.670 41.020 42.059 -0.615 0.000 0.903 28 L HN 0.248 nan 8.230 nan 0.000 0.435 29 M N -1.293 118.227 119.600 -0.134 0.000 2.132 29 M HA -0.207 4.273 4.480 0.000 0.000 0.263 29 M C 2.190 178.467 176.300 -0.039 0.000 1.065 29 M CA 1.862 57.166 55.300 0.006 0.000 1.122 29 M CB -0.136 32.450 32.600 -0.024 0.000 1.365 29 M HN 0.304 nan 8.290 nan 0.000 0.411 30 I N -0.426 120.049 120.570 -0.160 0.000 2.163 30 I HA -0.296 3.874 4.170 0.000 0.000 0.243 30 I C 2.275 178.329 176.117 -0.104 0.000 1.085 30 I CA 1.106 62.320 61.300 -0.143 0.000 1.347 30 I CB -0.591 37.281 38.000 -0.213 0.000 1.044 30 I HN 0.122 nan 8.210 nan 0.000 0.408 31 V N 0.494 120.311 119.914 -0.162 0.000 2.287 31 V HA -0.312 3.808 4.120 0.000 0.000 0.248 31 V C 2.245 178.275 176.094 -0.107 0.000 1.053 31 V CA 2.142 64.334 62.300 -0.180 0.000 1.027 31 V CB -0.630 31.010 31.823 -0.305 0.000 0.646 31 V HN 0.302 nan 8.190 nan 0.000 0.447 32 F N -1.490 118.412 119.950 -0.081 0.000 2.206 32 F HA -0.113 4.414 4.527 0.000 0.000 0.298 32 F C 2.162 177.933 175.800 -0.048 0.000 1.090 32 F CA 0.658 58.622 58.000 -0.059 0.000 1.323 32 F CB -0.087 38.877 39.000 -0.060 0.000 1.028 32 F HN 0.124 nan 8.300 nan 0.000 0.492 33 L N 0.450 121.760 121.223 0.145 0.000 1.994 33 L HA -0.192 4.148 4.340 0.000 0.000 0.208 33 L C 2.155 179.054 176.870 0.048 0.000 1.071 33 L CA 1.746 56.627 54.840 0.069 0.000 0.745 33 L CB -0.973 41.103 42.059 0.029 0.000 0.892 33 L HN 0.087 nan 8.230 nan 0.000 0.431 34 I N -0.860 119.724 120.570 0.024 0.000 2.226 34 I HA -0.326 3.844 4.170 0.000 0.000 0.245 34 I C 2.510 178.640 176.117 0.022 0.000 1.100 34 I CA 1.532 62.840 61.300 0.012 0.000 1.374 34 I CB -0.399 37.593 38.000 -0.013 0.000 1.057 34 I HN 0.360 nan 8.210 nan 0.000 0.413 35 S N 0.081 115.799 115.700 0.029 0.000 2.406 35 S HA -0.152 4.318 4.470 0.000 0.000 0.228 35 S C 2.098 176.737 174.600 0.064 0.000 1.020 35 S CA 1.059 59.280 58.200 0.035 0.000 0.965 35 S CB -0.695 62.524 63.200 0.032 0.000 0.798 35 S HN 0.549 nan 8.310 nan 0.000 0.488 36 S N 1.860 117.613 115.700 0.088 0.000 2.428 36 S HA 0.068 4.538 4.470 0.000 0.000 0.230 36 S C 1.798 176.460 174.600 0.102 0.000 1.014 36 S CA 0.675 58.927 58.200 0.086 0.000 0.957 36 S CB -0.712 62.527 63.200 0.066 0.000 0.784 36 S HN 0.407 nan 8.310 nan 0.000 0.499 37 L N 1.818 123.092 121.223 0.085 0.000 2.046 37 L HA 0.046 4.386 4.340 0.000 0.000 0.208 37 L C 2.438 179.376 176.870 0.115 0.000 1.077 37 L CA 1.457 56.366 54.840 0.115 0.000 0.747 37 L CB -0.622 41.482 42.059 0.076 0.000 0.896 37 L HN 0.219 nan 8.230 nan 0.000 0.432 38 V N -0.495 119.452 119.914 0.055 0.000 2.343 38 V HA -0.257 3.863 4.120 0.000 0.000 0.247 38 V C 2.459 178.566 176.094 0.021 0.000 1.051 38 V CA 1.731 64.041 62.300 0.017 0.000 1.036 38 V CB -0.626 31.189 31.823 -0.013 0.000 0.654 38 V HN 0.513 nan 8.190 nan 0.000 0.451 39 L N -0.780 120.472 121.223 0.048 0.000 2.083 39 L HA -0.166 4.174 4.340 0.000 0.000 0.209 39 L C 2.238 179.136 176.870 0.046 0.000 1.083 39 L CA 1.994 56.859 54.840 0.040 0.000 0.752 39 L CB -0.860 41.236 42.059 0.061 0.000 0.899 39 L HN 0.459 nan 8.230 nan 0.000 0.433 40 Y N 0.276 120.575 120.300 -0.003 0.000 2.070 40 Y HA -0.245 4.305 4.550 0.000 0.000 0.279 40 Y C 2.382 178.283 175.900 0.001 0.000 1.134 40 Y CA 2.109 60.209 58.100 -0.000 0.000 1.113 40 Y CB -0.544 37.918 38.460 0.002 0.000 0.981 40 Y HN 0.189 nan 8.280 nan 0.000 0.487 41 I N 0.020 120.465 120.570 -0.208 0.000 2.143 41 I HA -0.411 3.759 4.170 0.000 0.000 0.245 41 I C 2.486 178.485 176.117 -0.196 0.000 1.068 41 I CA 2.003 63.180 61.300 -0.206 0.000 1.326 41 I CB -0.617 37.360 38.000 -0.038 0.000 1.028 41 I HN 0.295 nan 8.210 nan 0.000 0.412 42 I N 0.601 121.093 120.570 -0.130 0.000 2.163 42 I HA -0.340 3.830 4.170 0.000 0.000 0.243 42 I C 2.826 178.864 176.117 -0.131 0.000 1.085 42 I CA 2.058 63.295 61.300 -0.104 0.000 1.347 42 I CB -0.355 37.606 38.000 -0.066 0.000 1.044 42 I HN 0.376 nan 8.210 nan 0.000 0.408 43 S N 0.815 116.415 115.700 -0.167 0.000 2.402 43 S HA -0.167 4.303 4.470 0.000 0.000 0.229 43 S C 2.003 176.475 174.600 -0.213 0.000 1.021 43 S CA 0.781 58.888 58.200 -0.156 0.000 0.974 43 S CB -0.623 62.507 63.200 -0.117 0.000 0.800 43 S HN 0.357 nan 8.310 nan 0.000 0.484 44 L N 1.483 122.487 121.223 -0.365 0.000 2.017 44 L HA 0.034 4.374 4.340 0.000 0.000 0.208 44 L C 2.453 179.234 176.870 -0.149 0.000 1.073 44 L CA 1.922 56.578 54.840 -0.306 0.000 0.745 44 L CB -0.752 41.055 42.059 -0.420 0.000 0.894 44 L HN 0.229 nan 8.230 nan 0.000 0.432 45 M N -1.049 118.474 119.600 -0.128 0.000 2.267 45 M HA -0.173 4.307 4.480 0.000 0.000 0.263 45 M C 1.940 178.208 176.300 -0.054 0.000 1.063 45 M CA 1.553 56.811 55.300 -0.070 0.000 1.090 45 M CB -1.052 31.512 32.600 -0.060 0.000 1.392 45 M HN 0.305 nan 8.290 nan 0.000 0.422 46 L N -0.537 120.648 121.223 -0.064 0.000 2.728 46 L HA 0.082 4.422 4.340 0.000 0.000 0.238 46 L C 0.885 177.733 176.870 -0.036 0.000 1.143 46 L CA 0.141 54.955 54.840 -0.044 0.000 0.937 46 L CB -0.103 41.929 42.059 -0.045 0.000 1.225 46 L HN 0.269 nan 8.230 nan 0.000 0.507 47 T N -4.663 109.867 114.554 -0.041 0.000 3.266 47 T HA 0.143 4.493 4.350 0.000 0.000 0.278 47 T C 0.351 175.042 174.700 -0.017 0.000 1.010 47 T CA -0.221 61.863 62.100 -0.028 0.000 0.909 47 T CB 0.295 69.143 68.868 -0.033 0.000 1.122 47 T HN -0.015 nan 8.240 nan 0.000 0.536 48 T N 0.829 115.375 114.554 -0.013 0.000 2.886 48 T HA 0.398 4.748 4.350 0.000 0.000 0.292 48 T C 0.482 175.183 174.700 0.001 0.000 1.012 48 T CA -0.768 61.330 62.100 -0.003 0.000 0.982 48 T CB 1.218 70.087 68.868 0.002 0.000 1.018 48 T HN -0.159 nan 8.240 nan 0.000 0.451 49 K N 3.147 123.549 120.400 0.004 0.000 2.486 49 K HA 0.212 4.532 4.320 0.000 0.000 0.194 49 K C 0.762 177.368 176.600 0.010 0.000 1.033 49 K CA 0.180 56.471 56.287 0.006 0.000 1.004 49 K CB -0.315 32.188 32.500 0.004 0.000 0.798 49 K HN 0.582 nan 8.250 nan 0.000 0.495 50 L N 1.973 123.204 121.223 0.013 0.000 2.456 50 L HA 0.034 4.374 4.340 0.000 0.000 0.272 50 L C 0.789 177.677 176.870 0.030 0.000 1.189 50 L CA 0.135 54.986 54.840 0.018 0.000 0.846 50 L CB 0.306 42.377 42.059 0.019 0.000 1.111 50 L HN 0.095 nan 8.230 nan 0.000 0.475 51 T N -1.347 113.230 114.554 0.039 0.000 2.916 51 T HA 0.468 4.818 4.350 0.000 0.000 0.292 51 T C -0.886 173.884 174.700 0.116 0.000 1.055 51 T CA -0.765 61.373 62.100 0.064 0.000 1.009 51 T CB 1.811 70.707 68.868 0.047 0.000 1.118 51 T HN 0.767 nan 8.240 nan 0.000 0.497 52 H N 0.669 119.742 119.070 0.005 0.000 3.287 52 H HA 0.386 4.942 4.556 0.000 0.000 0.329 52 H C -0.047 175.285 175.328 0.008 0.000 1.130 52 H CA -0.593 55.459 56.048 0.007 0.000 1.593 52 H CB 1.010 30.778 29.762 0.009 0.000 1.916 52 H HN 0.896 nan 8.280 nan 0.000 0.503 53 T N 0.829 115.518 114.554 0.225 0.000 3.132 53 T HA 0.187 4.537 4.350 0.000 0.000 0.274 53 T C 0.611 175.355 174.700 0.073 0.000 1.011 53 T CA 0.089 62.240 62.100 0.084 0.000 0.899 53 T CB 0.134 69.037 68.868 0.058 0.000 1.089 53 T HN 0.384 nan 8.240 nan 0.000 0.543 54 S N 1.075 116.867 115.700 0.152 0.000 2.713 54 S HA 0.501 4.971 4.470 0.000 0.000 0.277 54 S C 0.156 174.774 174.600 0.030 0.000 1.168 54 S CA -0.637 57.621 58.200 0.097 0.000 0.994 54 S CB 0.280 63.562 63.200 0.137 0.000 1.054 54 S HN 0.220 nan 8.310 nan 0.000 0.555 55 T N 2.152 116.723 114.554 0.029 0.000 2.902 55 T HA 0.203 4.553 4.350 0.000 0.000 0.301 55 T C -0.082 174.610 174.700 -0.013 0.000 1.012 55 T CA 0.551 62.652 62.100 0.002 0.000 1.151 55 T CB -0.393 68.482 68.868 0.011 0.000 0.946 55 T HN 0.451 nan 8.240 nan 0.000 0.542 56 M N 2.750 122.320 119.600 -0.049 0.000 2.294 56 M HA 0.285 4.765 4.480 0.000 0.000 0.335 56 M C -0.079 176.202 176.300 -0.031 0.000 1.079 56 M CA -0.836 54.423 55.300 -0.068 0.000 0.982 56 M CB 1.600 34.123 32.600 -0.127 0.000 1.651 56 M HN 0.510 nan 8.290 nan 0.000 0.437 57 D N 1.638 122.024 120.400 -0.024 0.000 2.383 57 D HA 0.342 4.982 4.640 0.000 0.000 0.252 57 D C 0.368 176.635 176.300 -0.055 0.000 1.166 57 D CA 0.226 54.209 54.000 -0.029 0.000 0.879 57 D CB 1.252 42.038 40.800 -0.023 0.000 1.164 57 D HN 0.676 nan 8.370 nan 0.000 0.462 58 A N 3.589 126.377 122.820 -0.054 0.000 2.035 58 A HA 0.041 4.361 4.320 0.000 0.000 0.208 58 A C 1.179 178.685 177.584 -0.130 0.000 1.206 58 A CA 0.049 52.038 52.037 -0.079 0.000 0.773 58 A CB -0.023 18.970 19.000 -0.012 0.000 0.878 58 A HN 0.526 nan 8.150 nan 0.000 0.469 59 Q N 0.855 120.601 119.800 -0.090 0.000 2.513 59 Q HA 0.336 4.676 4.340 0.000 0.000 0.227 59 Q C -0.157 175.776 176.000 -0.111 0.000 1.257 59 Q CA 0.918 56.666 55.803 -0.090 0.000 0.915 59 Q CB -0.214 28.494 28.738 -0.051 0.000 1.507 59 Q HN 0.699 nan 8.270 nan 0.000 0.543 60 E N -0.106 119.993 120.200 -0.168 0.000 1.607 60 E HA -0.098 4.252 4.350 0.000 0.000 0.241 60 E C 0.484 176.925 176.600 -0.264 0.000 1.061 60 E CA 0.437 56.736 56.400 -0.168 0.000 1.526 60 E CB -0.891 28.732 29.700 -0.129 0.000 4.156 60 E HN 0.128 nan 8.360 nan 0.000 0.858 61 V N 1.769 121.441 119.914 -0.404 0.000 2.871 61 V HA -0.046 4.074 4.120 0.000 0.000 0.256 61 V C 1.488 176.918 176.094 -1.106 0.000 1.082 61 V CA 2.100 63.984 62.300 -0.692 0.000 1.105 61 V CB -0.143 31.206 31.823 -0.790 0.000 0.713 61 V HN 0.322 nan 8.190 nan 0.000 0.473 62 E N -0.525 119.190 120.200 -0.808 0.000 2.274 62 E HA -0.144 4.206 4.350 0.000 0.000 0.194 62 E C 2.095 178.521 176.600 -0.291 0.000 0.996 62 E CA 1.493 57.519 56.400 -0.622 0.000 0.840 62 E CB -0.198 29.387 29.700 -0.193 0.000 0.772 62 E HN 0.587 nan 8.360 nan 0.000 0.491 63 T N 1.770 116.183 114.554 -0.234 0.000 2.708 63 T HA -0.113 4.237 4.350 0.000 0.000 0.266 63 T C 1.897 176.551 174.700 -0.076 0.000 1.037 63 T CA 0.741 62.775 62.100 -0.110 0.000 1.146 63 T CB 0.023 68.836 68.868 -0.091 0.000 0.865 63 T HN 0.059 nan 8.240 nan 0.000 0.435 64 I N 0.623 121.113 120.570 -0.133 0.000 2.286 64 I HA -0.026 4.144 4.170 0.000 0.000 0.245 64 I C 1.939 178.123 176.117 0.112 0.000 1.104 64 I CA 0.840 62.129 61.300 -0.018 0.000 1.397 64 I CB -1.138 36.847 38.000 -0.024 0.000 1.072 64 I HN 0.593 nan 8.210 nan 0.000 0.417 65 W N 0.549 121.854 121.300 0.008 0.000 3.438 65 W HA 0.285 4.945 4.660 0.000 0.000 0.322 65 W C 1.303 177.827 176.519 0.008 0.000 1.261 65 W CA -0.286 57.064 57.345 0.008 0.000 1.788 65 W CB -1.483 27.982 29.460 0.008 0.000 1.065 65 W HN -0.193 nan 8.180 nan 0.000 0.715 66 T N 0.140 114.858 114.554 0.273 0.000 3.098 66 T HA 0.105 4.455 4.350 0.000 0.000 0.246 66 T C 1.754 176.517 174.700 0.106 0.000 0.983 66 T CA 0.592 62.798 62.100 0.176 0.000 1.094 66 T CB 0.115 69.067 68.868 0.138 0.000 1.035 66 T HN -0.095 nan 8.240 nan 0.000 0.456 67 I N 1.828 122.447 120.570 0.081 0.000 2.252 67 I HA -0.030 4.140 4.170 0.000 0.000 0.245 67 I C 2.232 178.387 176.117 0.064 0.000 1.102 67 I CA 1.073 62.408 61.300 0.058 0.000 1.385 67 I CB -1.051 36.972 38.000 0.038 0.000 1.064 67 I HN 0.239 nan 8.210 nan 0.000 0.414 68 L N 1.116 122.386 121.223 0.079 0.000 1.989 68 L HA -0.145 4.195 4.340 0.000 0.000 0.211 68 L C -0.211 176.700 176.870 0.068 0.000 1.071 68 L CA 2.545 57.430 54.840 0.074 0.000 0.749 68 L CB -2.247 39.866 42.059 0.090 0.000 0.890 68 L HN 0.126 nan 8.230 nan 0.000 0.431 69 P HA -0.159 nan 4.420 nan 0.000 0.215 69 P C 1.555 178.886 177.300 0.052 0.000 1.153 69 P CA 1.828 64.962 63.100 0.056 0.000 0.853 69 P CB -0.096 31.637 31.700 0.056 0.000 0.788 70 A N -0.742 122.111 122.820 0.056 0.000 1.908 70 A HA -0.214 4.106 4.320 0.000 0.000 0.218 70 A C 2.218 179.832 177.584 0.050 0.000 1.181 70 A CA 1.622 53.689 52.037 0.050 0.000 0.627 70 A CB -1.657 17.372 19.000 0.048 0.000 0.818 70 A HN 0.128 nan 8.150 nan 0.000 0.445 71 I N -0.506 120.094 120.570 0.050 0.000 2.163 71 I HA -0.235 3.935 4.170 0.000 0.000 0.240 71 I C 2.284 178.435 176.117 0.056 0.000 1.081 71 I CA 1.272 62.602 61.300 0.050 0.000 1.353 71 I CB -0.353 37.675 38.000 0.047 0.000 1.054 71 I HN 0.305 nan 8.210 nan 0.000 0.407 72 I N 0.725 121.325 120.570 0.050 0.000 2.145 72 I HA -0.371 3.799 4.170 0.000 0.000 0.244 72 I C 2.468 178.620 176.117 0.058 0.000 1.075 72 I CA 1.705 63.031 61.300 0.045 0.000 1.332 72 I CB -0.516 37.498 38.000 0.024 0.000 1.033 72 I HN 0.225 nan 8.210 nan 0.000 0.410 73 L N 0.117 121.374 121.223 0.057 0.000 2.079 73 L HA -0.235 4.105 4.340 0.000 0.000 0.210 73 L C 2.553 179.477 176.870 0.090 0.000 1.081 73 L CA 1.514 56.395 54.840 0.069 0.000 0.752 73 L CB -0.521 41.572 42.059 0.057 0.000 0.896 73 L HN 0.251 nan 8.230 nan 0.000 0.433 74 I N -0.748 119.870 120.570 0.080 0.000 2.226 74 I HA -0.284 3.886 4.170 0.000 0.000 0.245 74 I C 2.190 178.376 176.117 0.114 0.000 1.100 74 I CA 0.862 62.212 61.300 0.084 0.000 1.374 74 I CB -0.141 37.898 38.000 0.064 0.000 1.057 74 I HN 0.175 nan 8.210 nan 0.000 0.413 75 L N 0.107 121.409 121.223 0.132 0.000 2.353 75 L HA -0.130 4.210 4.340 0.000 0.000 0.220 75 L C 2.070 179.158 176.870 0.362 0.000 1.133 75 L CA 1.733 56.692 54.840 0.198 0.000 0.798 75 L CB -0.587 41.575 42.059 0.173 0.000 0.922 75 L HN 0.231 nan 8.230 nan 0.000 0.445 76 I N -2.060 118.687 120.570 0.295 0.000 2.729 76 I HA -0.049 4.121 4.170 0.000 0.000 0.256 76 I C 2.422 178.750 176.117 0.351 0.000 1.115 76 I CA 0.755 62.293 61.300 0.396 0.000 1.446 76 I CB -0.400 37.748 38.000 0.247 0.000 1.176 76 I HN 0.096 nan 8.210 nan 0.000 0.446 77 A N 1.101 124.042 122.820 0.201 0.000 1.902 77 A HA -0.154 4.166 4.320 0.000 0.000 0.217 77 A C 2.175 179.803 177.584 0.074 0.000 1.181 77 A CA 1.345 53.458 52.037 0.126 0.000 0.623 77 A CB -0.616 18.440 19.000 0.093 0.000 0.818 77 A HN 0.250 nan 8.150 nan 0.000 0.443 78 L N 0.313 121.585 121.223 0.081 0.000 1.970 78 L HA -0.107 4.233 4.340 0.000 0.000 0.212 78 L C -0.288 176.574 176.870 -0.012 0.000 1.071 78 L CA 2.526 57.387 54.840 0.035 0.000 0.751 78 L CB -1.688 40.395 42.059 0.040 0.000 0.889 78 L HN 0.265 nan 8.230 nan 0.000 0.432 79 P HA -0.110 nan 4.420 nan 0.000 0.219 79 P C 1.934 179.025 177.300 -0.348 0.000 1.150 79 P CA 1.377 64.408 63.100 -0.116 0.000 0.814 79 P CB 0.057 31.730 31.700 -0.045 0.000 0.787 80 S N -0.321 115.116 115.700 -0.439 0.000 2.356 80 S HA -0.082 4.388 4.470 0.000 0.000 0.223 80 S C 1.913 176.304 174.600 -0.348 0.000 1.032 80 S CA 0.974 58.721 58.200 -0.755 0.000 1.005 80 S CB -0.821 62.203 63.200 -0.293 0.000 0.867 80 S HN 0.037 nan 8.310 nan 0.000 0.449 81 L N 0.734 121.877 121.223 -0.133 0.000 2.341 81 L HA 0.159 4.499 4.340 0.000 0.000 0.214 81 L C 2.770 179.700 176.870 0.099 0.000 1.115 81 L CA 0.522 55.373 54.840 0.017 0.000 0.820 81 L CB -0.453 41.669 42.059 0.105 0.000 0.944 81 L HN 0.335 nan 8.230 nan 0.000 0.452 82 R N 1.283 121.782 120.500 -0.001 0.000 2.073 82 R HA -0.164 4.176 4.340 0.000 0.000 0.234 82 R C 2.229 178.519 176.300 -0.015 0.000 1.134 82 R CA 1.583 57.689 56.100 0.009 0.000 0.952 82 R CB -0.203 30.077 30.300 -0.033 0.000 0.850 82 R HN 0.279 nan 8.270 nan 0.000 0.433 83 I N 1.027 121.528 120.570 -0.114 0.000 2.286 83 I HA -0.284 3.886 4.170 0.000 0.000 0.248 83 I C 2.415 178.465 176.117 -0.113 0.000 1.115 83 I CA 0.675 61.899 61.300 -0.127 0.000 1.392 83 I CB -0.299 37.575 38.000 -0.211 0.000 1.065 83 I HN 0.253 nan 8.210 nan 0.000 0.418 84 L N 0.352 121.490 121.223 -0.142 0.000 1.994 84 L HA -0.248 4.092 4.340 0.000 0.000 0.208 84 L C 2.380 179.106 176.870 -0.240 0.000 1.071 84 L CA 2.069 56.779 54.840 -0.216 0.000 0.745 84 L CB -0.773 41.108 42.059 -0.297 0.000 0.892 84 L HN 0.126 nan 8.230 nan 0.000 0.431 85 Y N -1.558 118.703 120.300 -0.065 0.000 2.373 85 Y HA -0.173 4.377 4.550 0.000 0.000 0.293 85 Y C 2.547 178.421 175.900 -0.045 0.000 1.129 85 Y CA 1.391 59.462 58.100 -0.048 0.000 1.226 85 Y CB -0.220 38.214 38.460 -0.044 0.000 1.000 85 Y HN 0.196 nan 8.280 nan 0.000 0.549 86 M N -0.429 119.216 119.600 0.074 0.000 2.065 86 M HA -0.325 4.155 4.480 0.000 0.000 0.259 86 M C 1.966 178.262 176.300 -0.008 0.000 1.071 86 M CA 1.921 57.234 55.300 0.022 0.000 1.109 86 M CB -0.225 32.373 32.600 -0.003 0.000 1.313 86 M HN 0.285 nan 8.290 nan 0.000 0.408 87 M N -0.886 118.690 119.600 -0.040 0.000 2.623 87 M HA -0.202 4.278 4.480 0.000 0.000 0.258 87 M C 0.764 177.035 176.300 -0.050 0.000 1.067 87 M CA 1.163 56.431 55.300 -0.052 0.000 1.068 87 M CB -0.607 31.949 32.600 -0.074 0.000 1.409 87 M HN 0.261 nan 8.290 nan 0.000 0.504 88 D N 0.050 120.426 120.400 -0.041 0.000 2.417 88 D HA 0.047 4.688 4.640 0.000 0.000 0.207 88 D C -0.045 176.261 176.300 0.009 0.000 1.075 88 D CA 0.074 54.056 54.000 -0.030 0.000 0.851 88 D CB 0.537 41.301 40.800 -0.060 0.000 0.976 88 D HN 0.273 nan 8.370 nan 0.000 0.505 89 E N 0.320 120.533 120.200 0.021 0.000 2.404 89 E HA 0.137 4.487 4.350 0.000 0.000 0.261 89 E C 0.265 176.870 176.600 0.007 0.000 1.074 89 E CA -0.188 56.227 56.400 0.024 0.000 0.917 89 E CB 1.221 30.933 29.700 0.021 0.000 0.965 89 E HN 0.219 nan 8.360 nan 0.000 0.433 90 I N 2.614 123.188 120.570 0.007 0.000 2.880 90 I HA -0.184 3.986 4.170 0.000 0.000 0.296 90 I C 1.346 177.461 176.117 -0.004 0.000 1.220 90 I CA 0.981 62.281 61.300 0.000 0.000 1.435 90 I CB -0.023 37.977 38.000 0.002 0.000 1.339 90 I HN 0.707 nan 8.210 nan 0.000 0.583 91 N N 3.919 122.615 118.700 -0.008 0.000 2.011 91 N HA -0.001 4.739 4.740 0.000 0.000 0.228 91 N C -0.729 174.776 175.510 -0.008 0.000 1.378 91 N CA -0.415 52.630 53.050 -0.009 0.000 0.852 91 N CB 0.521 39.000 38.487 -0.013 0.000 1.111 91 N HN 0.645 nan 8.380 nan 0.000 0.497 92 N N 2.317 121.012 118.700 -0.008 0.000 2.531 92 N HA -0.060 4.680 4.740 0.000 0.000 0.279 92 N C -2.735 172.771 175.510 -0.005 0.000 1.267 92 N CA 0.486 53.533 53.050 -0.004 0.000 0.663 92 N CB -0.812 37.676 38.487 0.001 0.000 0.886 92 N HN 0.452 nan 8.380 nan 0.000 0.544 93 P HA 0.211 nan 4.420 nan 0.000 0.274 93 P C 0.323 177.624 177.300 0.001 0.000 1.231 93 P CA -0.251 62.841 63.100 -0.014 0.000 0.790 93 P CB 0.902 32.586 31.700 -0.028 0.000 0.951 94 S N 0.286 115.992 115.700 0.009 0.000 2.501 94 S HA 0.143 4.613 4.470 0.000 0.000 0.220 94 S C 0.540 175.176 174.600 0.059 0.000 0.997 94 S CA 0.219 58.444 58.200 0.042 0.000 0.919 94 S CB -0.408 62.820 63.200 0.047 0.000 0.778 94 S HN 0.467 nan 8.310 nan 0.000 0.523 95 L N 0.657 121.894 121.223 0.022 0.000 2.549 95 L HA 0.486 4.826 4.340 0.000 0.000 0.259 95 L C -1.600 175.256 176.870 -0.024 0.000 0.934 95 L CA 0.064 54.924 54.840 0.033 0.000 0.865 95 L CB 1.847 43.930 42.059 0.040 0.000 1.352 95 L HN -0.203 nan 8.230 nan 0.000 0.410 96 T N 3.806 118.334 114.554 -0.042 0.000 2.812 96 T HA 0.749 5.099 4.350 0.000 0.000 0.282 96 T C -1.005 173.625 174.700 -0.117 0.000 0.990 96 T CA -0.422 61.626 62.100 -0.087 0.000 0.960 96 T CB 1.622 70.437 68.868 -0.087 0.000 0.948 96 T HN 0.402 nan 8.240 nan 0.000 0.438 97 V N 3.893 123.684 119.914 -0.206 0.000 2.495 97 V HA 0.489 4.609 4.120 0.000 0.000 0.298 97 V C -0.049 175.867 176.094 -0.297 0.000 1.031 97 V CA -1.017 61.075 62.300 -0.347 0.000 0.871 97 V CB 1.891 33.392 31.823 -0.536 0.000 0.988 97 V HN 0.714 nan 8.190 nan 0.000 0.432 98 K N 1.616 121.861 120.400 -0.259 0.000 2.130 98 K HA 0.652 4.972 4.320 0.000 0.000 0.268 98 K C -0.341 176.077 176.600 -0.303 0.000 0.983 98 K CA -0.353 55.783 56.287 -0.251 0.000 0.893 98 K CB 1.845 34.240 32.500 -0.174 0.000 1.066 98 K HN 0.736 nan 8.250 nan 0.000 0.450 99 T N 2.547 116.850 114.554 -0.418 0.000 2.841 99 T HA 0.503 4.853 4.350 0.000 0.000 0.283 99 T C -0.995 173.501 174.700 -0.340 0.000 1.000 99 T CA -0.876 60.900 62.100 -0.541 0.000 0.977 99 T CB 0.581 68.936 68.868 -0.855 0.000 0.979 99 T HN 0.314 nan 8.240 nan 0.000 0.446 100 M N 3.851 123.276 119.600 -0.293 0.000 2.227 100 M HA 0.414 4.894 4.480 0.000 0.000 0.335 100 M C 0.687 176.732 176.300 -0.426 0.000 1.053 100 M CA -0.639 54.482 55.300 -0.299 0.000 0.973 100 M CB 1.014 33.415 32.600 -0.331 0.000 1.623 100 M HN 0.795 nan 8.290 nan 0.000 0.434 101 G N 3.014 111.509 108.800 -0.507 0.000 2.444 101 G HA2 0.551 4.511 3.960 0.000 0.000 0.268 101 G HA3 0.551 4.511 3.960 0.000 0.000 0.268 101 G C -0.547 173.494 174.900 -1.432 0.000 1.203 101 G CA -0.167 44.202 45.100 -1.219 0.000 0.835 101 G HN 0.772 nan 8.290 nan 0.000 0.543 102 H N -0.024 118.175 119.070 -1.453 0.000 2.977 102 H HA 0.280 4.836 4.556 0.000 0.000 0.350 102 H C -0.692 174.024 175.328 -1.020 0.000 1.238 102 H CA -0.608 54.797 56.048 -1.071 0.000 1.124 102 H CB 1.847 30.765 29.762 -1.408 0.000 1.866 102 H HN 0.420 nan 8.280 nan 0.000 0.550 103 Q N 1.200 120.622 119.800 -0.630 0.000 2.337 103 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 103 Q C -0.750 174.807 176.000 -0.737 0.000 0.997 103 Q CA -0.092 54.985 55.803 -1.210 0.000 0.925 103 Q CB 1.146 28.983 28.738 -1.501 0.000 1.212 103 Q HN 0.328 nan 8.270 nan 0.000 0.436 104 W N 5.727 127.121 121.300 0.157 0.000 2.443 104 W HA 0.270 4.930 4.660 0.000 0.000 0.303 104 W C -0.797 175.680 176.519 -0.071 0.000 0.991 104 W CA -0.600 56.752 57.345 0.012 0.000 1.522 104 W CB 0.327 29.876 29.460 0.148 0.000 1.315 104 W HN 0.590 nan 8.180 nan 0.000 0.419 105 Y N -0.281 119.766 120.300 -0.420 0.000 2.774 105 Y HA 0.588 5.138 4.550 0.000 0.000 0.346 105 Y C -1.930 173.633 175.900 -0.562 0.000 1.222 105 Y CA -2.548 55.230 58.100 -0.537 0.000 1.088 105 Y CB 0.479 38.255 38.460 -1.141 0.000 1.354 105 Y HN 0.074 nan 8.280 nan 0.000 0.455 106 W N 1.743 123.013 121.300 -0.049 0.000 2.627 106 W HA 0.749 5.409 4.660 0.000 0.000 0.339 106 W C -0.500 175.947 176.519 -0.120 0.000 1.058 106 W CA -0.604 56.626 57.345 -0.193 0.000 1.223 106 W CB 2.335 31.739 29.460 -0.094 0.000 1.389 106 W HN 0.717 nan 8.180 nan 0.000 0.541 107 S N 1.187 116.849 115.700 -0.064 0.000 2.532 107 S HA 0.713 5.183 4.470 0.000 0.000 0.301 107 S C -1.511 172.754 174.600 -0.559 0.000 1.083 107 S CA -0.742 57.413 58.200 -0.075 0.000 1.025 107 S CB 1.265 64.570 63.200 0.175 0.000 1.056 107 S HN 0.373 nan 8.310 nan 0.000 0.494 108 Y N 0.205 120.342 120.300 -0.272 0.000 2.446 108 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 108 Y C 0.095 175.859 175.900 -0.226 0.000 0.984 108 Y CA -0.740 57.166 58.100 -0.323 0.000 1.058 108 Y CB 2.082 40.273 38.460 -0.449 0.000 1.220 108 Y HN 0.717 nan 8.280 nan 0.000 0.455 109 E N 2.730 122.926 120.200 -0.008 0.000 2.224 109 E HA 0.334 4.684 4.350 0.000 0.000 0.265 109 E C -1.810 174.867 176.600 0.128 0.000 0.878 109 E CA -0.796 55.656 56.400 0.087 0.000 0.759 109 E CB 1.759 31.465 29.700 0.009 0.000 1.164 109 E HN 0.570 nan 8.360 nan 0.000 0.414 110 Y N 1.331 121.708 120.300 0.128 0.000 2.575 110 Y HA 0.197 4.747 4.550 0.000 0.000 0.326 110 Y C 0.692 176.643 175.900 0.086 0.000 0.979 110 Y CA -0.727 57.465 58.100 0.153 0.000 1.286 110 Y CB 1.372 40.007 38.460 0.291 0.000 1.093 110 Y HN 0.494 nan 8.280 nan 0.000 0.501 111 T N -3.479 111.154 114.554 0.131 0.000 3.296 111 T HA 0.085 4.435 4.350 0.000 0.000 0.285 111 T C 0.585 175.263 174.700 -0.038 0.000 1.014 111 T CA -0.366 61.771 62.100 0.061 0.000 0.920 111 T CB 0.037 68.929 68.868 0.039 0.000 1.143 111 T HN 0.371 nan 8.240 nan 0.000 0.522 112 D N 0.930 121.245 120.400 -0.141 0.000 2.178 112 D HA -0.016 4.624 4.640 0.000 0.000 0.201 112 D C 0.596 176.596 176.300 -0.500 0.000 0.980 112 D CA 1.472 55.227 54.000 -0.409 0.000 0.842 112 D CB 0.184 40.543 40.800 -0.735 0.000 0.948 112 D HN 0.568 nan 8.370 nan 0.000 0.472 113 Y N -0.545 119.806 120.300 0.086 0.000 3.012 113 Y HA 0.252 4.802 4.550 0.000 0.000 0.236 113 Y C 1.038 176.964 175.900 0.044 0.000 1.017 113 Y CA -0.349 57.786 58.100 0.058 0.000 1.364 113 Y CB 0.438 38.931 38.460 0.055 0.000 1.491 113 Y HN -0.313 nan 8.280 nan 0.000 0.435 114 E N 0.712 121.046 120.200 0.224 0.000 2.299 114 E HA 0.241 4.591 4.350 0.000 0.000 0.260 114 E C -1.339 175.318 176.600 0.095 0.000 0.944 114 E CA -0.588 55.887 56.400 0.124 0.000 0.815 114 E CB 1.233 30.986 29.700 0.089 0.000 1.252 114 E HN 0.062 nan 8.360 nan 0.000 0.418 115 D N 1.222 121.663 120.400 0.068 0.000 2.483 115 D HA 0.190 4.830 4.640 0.000 0.000 0.220 115 D C -0.769 175.579 176.300 0.079 0.000 1.173 115 D CA -0.209 53.833 54.000 0.070 0.000 0.964 115 D CB -0.066 40.766 40.800 0.052 0.000 1.046 115 D HN -0.041 nan 8.370 nan 0.000 0.517 116 L N 2.508 123.800 121.223 0.116 0.000 2.272 116 L HA 0.658 4.998 4.340 0.000 0.000 0.289 116 L C -0.513 176.497 176.870 0.233 0.000 1.032 116 L CA -0.366 54.551 54.840 0.128 0.000 0.810 116 L CB 0.999 43.099 42.059 0.069 0.000 1.205 116 L HN 0.251 nan 8.230 nan 0.000 0.422 117 S N 4.246 120.090 115.700 0.240 0.000 2.537 117 S HA 0.892 5.362 4.470 0.000 0.000 0.271 117 S C -0.936 173.845 174.600 0.301 0.000 1.148 117 S CA -0.663 57.661 58.200 0.208 0.000 0.868 117 S CB 1.181 64.453 63.200 0.120 0.000 1.115 117 S HN 0.850 nan 8.310 nan 0.000 0.461 118 F N -0.939 119.182 119.950 0.285 0.000 2.741 118 F HA 0.805 5.332 4.527 0.000 0.000 0.313 118 F C -1.569 174.445 175.800 0.357 0.000 1.153 118 F CA -1.019 57.142 58.000 0.268 0.000 0.931 118 F CB 0.375 39.534 39.000 0.264 0.000 1.335 118 F HN 0.416 nan 8.300 nan 0.000 0.460 119 D N 0.669 121.387 120.400 0.530 0.000 2.181 119 D HA 0.491 5.131 4.640 0.000 0.000 0.248 119 D C -1.178 175.525 176.300 0.671 0.000 1.020 119 D CA -0.293 53.995 54.000 0.481 0.000 0.891 119 D CB 1.992 42.973 40.800 0.301 0.000 1.187 119 D HN 0.618 nan 8.370 nan 0.000 0.443 120 S N 1.766 117.854 115.700 0.646 0.000 2.756 120 S HA 0.460 4.930 4.470 0.000 0.000 0.303 120 S C -1.647 173.253 174.600 0.501 0.000 1.135 120 S CA -0.552 58.050 58.200 0.671 0.000 1.066 120 S CB -0.092 63.635 63.200 0.878 0.000 1.008 120 S HN 0.283 nan 8.310 nan 0.000 0.482 121 Y N 2.557 123.080 120.300 0.370 0.000 2.524 121 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 121 Y C 0.420 176.484 175.900 0.273 0.000 1.012 121 Y CA -0.974 57.310 58.100 0.307 0.000 1.068 121 Y CB 1.853 40.419 38.460 0.176 0.000 1.249 121 Y HN 0.619 nan 8.280 nan 0.000 0.468 122 M N 3.659 123.520 119.600 0.435 0.000 2.252 122 M HA 0.206 4.686 4.480 0.000 0.000 0.333 122 M C -0.931 175.530 176.300 0.268 0.000 1.111 122 M CA -0.040 55.460 55.300 0.335 0.000 1.140 122 M CB 0.265 33.060 32.600 0.325 0.000 1.538 122 M HN 0.420 nan 8.290 nan 0.000 0.448 123 I N 6.601 127.296 120.570 0.209 0.000 2.396 123 I HA 0.255 4.425 4.170 0.000 0.000 0.289 123 I C -2.030 174.153 176.117 0.110 0.000 1.056 123 I CA -2.106 59.281 61.300 0.145 0.000 1.365 123 I CB 0.156 38.230 38.000 0.124 0.000 1.407 123 I HN 0.484 nan 8.210 nan 0.000 0.509 124 P HA 0.129 nan 4.420 nan 0.000 0.269 124 P C 0.943 178.255 177.300 0.020 0.000 1.209 124 P CA -0.047 63.070 63.100 0.028 0.000 0.776 124 P CB 0.535 32.239 31.700 0.007 0.000 0.876 125 T N 0.424 114.976 114.554 -0.003 0.000 2.746 125 T HA -0.141 4.209 4.350 0.000 0.000 0.267 125 T C 1.687 176.389 174.700 0.003 0.000 1.039 125 T CA 2.180 64.283 62.100 0.004 0.000 1.142 125 T CB -0.663 68.199 68.868 -0.010 0.000 0.866 125 T HN 0.600 nan 8.240 nan 0.000 0.444 126 S N 1.447 117.143 115.700 -0.007 0.000 2.481 126 S HA -0.000 4.470 4.470 0.000 0.000 0.231 126 S C 1.474 176.076 174.600 0.003 0.000 0.996 126 S CA 0.543 58.740 58.200 -0.004 0.000 0.942 126 S CB -0.267 62.926 63.200 -0.011 0.000 0.768 126 S HN 0.599 nan 8.310 nan 0.000 0.520 127 E N 0.681 120.887 120.200 0.010 0.000 2.481 127 E HA 0.295 4.645 4.350 0.000 0.000 0.198 127 E C -0.332 176.283 176.600 0.027 0.000 1.027 127 E CA -0.353 56.057 56.400 0.017 0.000 0.900 127 E CB 0.101 29.812 29.700 0.019 0.000 0.993 127 E HN 0.508 nan 8.360 nan 0.000 0.482 128 L N 2.519 123.760 121.223 0.029 0.000 2.559 128 L HA -0.029 4.311 4.340 0.000 0.000 0.282 128 L C 0.718 177.604 176.870 0.027 0.000 1.232 128 L CA 0.647 55.507 54.840 0.034 0.000 0.885 128 L CB 0.142 42.220 42.059 0.032 0.000 1.131 128 L HN -0.054 nan 8.230 nan 0.000 0.498 129 K N 3.515 123.934 120.400 0.031 0.000 2.098 129 K HA 0.362 4.682 4.320 0.000 0.000 0.257 129 K C -2.292 174.320 176.600 0.020 0.000 0.999 129 K CA -1.877 54.424 56.287 0.024 0.000 0.924 129 K CB 0.318 32.834 32.500 0.026 0.000 1.028 129 K HN 0.258 nan 8.250 nan 0.000 0.466 130 P HA -0.094 nan 4.420 nan 0.000 0.261 130 P C 0.605 177.911 177.300 0.010 0.000 1.183 130 P CA 1.156 64.263 63.100 0.010 0.000 0.761 130 P CB 0.266 31.970 31.700 0.008 0.000 0.785 131 G N 1.891 110.696 108.800 0.007 0.000 2.217 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 131 G C 0.194 175.097 174.900 0.005 0.000 0.990 131 G CA -0.264 44.838 45.100 0.004 0.000 0.627 131 G HN 0.540 nan 8.290 nan 0.000 0.522 132 E N -0.359 119.850 120.200 0.015 0.000 2.314 132 E HA 0.605 4.955 4.350 0.000 0.000 0.262 132 E C 0.010 176.615 176.600 0.009 0.000 1.093 132 E CA -0.619 55.796 56.400 0.025 0.000 0.908 132 E CB 0.983 30.711 29.700 0.047 0.000 1.091 132 E HN 0.256 nan 8.360 nan 0.000 0.425 133 L N 1.945 123.167 121.223 -0.001 0.000 2.272 133 L HA 0.322 4.662 4.340 0.000 0.000 0.289 133 L C 0.517 177.392 176.870 0.008 0.000 1.032 133 L CA -0.393 54.424 54.840 -0.038 0.000 0.810 133 L CB 0.891 42.859 42.059 -0.152 0.000 1.205 133 L HN 0.307 nan 8.230 nan 0.000 0.422 134 R N 4.218 124.726 120.500 0.014 0.000 2.480 134 R HA 0.092 4.432 4.340 0.000 0.000 0.303 134 R C 0.554 176.893 176.300 0.064 0.000 0.985 134 R CA 0.396 56.522 56.100 0.042 0.000 1.051 134 R CB 0.100 30.420 30.300 0.032 0.000 0.935 134 R HN 0.774 nan 8.270 nan 0.000 0.410 135 L N 2.365 123.656 121.223 0.114 0.000 5.044 135 L HA -0.331 4.009 4.340 0.000 0.000 0.412 135 L C 0.677 177.651 176.870 0.172 0.000 0.971 135 L CA 0.614 55.560 54.840 0.177 0.000 1.411 135 L CB -1.386 40.791 42.059 0.196 0.000 1.884 135 L HN 0.689 nan 8.230 nan 0.000 0.631 136 L N -0.897 120.412 121.223 0.144 0.000 2.642 136 L HA 0.249 4.589 4.340 0.000 0.000 0.233 136 L C 1.175 178.255 176.870 0.350 0.000 1.077 136 L CA 0.088 55.044 54.840 0.194 0.000 0.879 136 L CB 0.300 42.346 42.059 -0.020 0.000 1.151 136 L HN 0.126 nan 8.230 nan 0.000 0.495 137 E N 1.347 121.710 120.200 0.272 0.000 2.319 137 E HA 0.354 4.704 4.350 0.000 0.000 0.268 137 E C -0.443 176.304 176.600 0.244 0.000 1.050 137 E CA -0.144 56.425 56.400 0.283 0.000 0.878 137 E CB 2.284 32.103 29.700 0.199 0.000 1.066 137 E HN -0.089 nan 8.360 nan 0.000 0.406 138 V N -1.144 118.901 119.914 0.219 0.000 2.864 138 V HA 0.280 4.400 4.120 0.000 0.000 0.314 138 V C 0.830 177.051 176.094 0.211 0.000 1.073 138 V CA -0.829 61.620 62.300 0.248 0.000 0.956 138 V CB 1.750 33.743 31.823 0.283 0.000 1.023 138 V HN 0.555 nan 8.190 nan 0.000 0.435 139 D N 1.893 122.436 120.400 0.238 0.000 2.097 139 D HA -0.128 4.512 4.640 0.000 0.000 0.195 139 D C 0.299 176.705 176.300 0.177 0.000 0.989 139 D CA 1.403 55.515 54.000 0.186 0.000 0.827 139 D CB -0.459 40.450 40.800 0.182 0.000 0.966 139 D HN 0.575 nan 8.370 nan 0.000 0.456 140 N N 0.534 119.384 118.700 0.250 0.000 2.483 140 N HA 0.293 5.033 4.740 0.000 0.000 0.267 140 N C -0.517 175.145 175.510 0.255 0.000 0.998 140 N CA -0.477 52.692 53.050 0.199 0.000 0.918 140 N CB 1.931 40.569 38.487 0.251 0.000 1.215 140 N HN 0.115 nan 8.380 nan 0.000 0.500 141 R N 0.100 120.665 120.500 0.109 0.000 2.546 141 R HA 0.503 4.843 4.340 0.000 0.000 0.266 141 R C -0.064 176.263 176.300 0.044 0.000 1.086 141 R CA -0.779 55.348 56.100 0.045 0.000 1.160 141 R CB 0.899 31.152 30.300 -0.080 0.000 1.138 141 R HN 0.140 nan 8.270 nan 0.000 0.567 142 V N 2.792 122.665 119.914 -0.068 0.000 2.284 142 V HA 0.105 4.225 4.120 0.000 0.000 0.260 142 V C 0.079 176.093 176.094 -0.133 0.000 1.084 142 V CA -0.494 61.766 62.300 -0.065 0.000 0.894 142 V CB 0.685 32.310 31.823 -0.330 0.000 1.119 142 V HN 0.422 nan 8.190 nan 0.000 0.484 143 V N 6.825 126.482 119.914 -0.429 0.000 2.637 143 V HA 0.378 4.498 4.120 0.000 0.000 0.296 143 V C 0.140 176.159 176.094 -0.124 0.000 1.046 143 V CA 0.121 62.062 62.300 -0.599 0.000 1.066 143 V CB 1.084 31.909 31.823 -1.665 0.000 0.968 143 V HN 0.624 nan 8.190 nan 0.000 0.483 144 L N 5.750 126.917 121.223 -0.093 0.000 2.518 144 L HA 0.509 4.849 4.340 0.000 0.000 0.257 144 L C -2.721 173.972 176.870 -0.295 0.000 0.980 144 L CA -1.777 52.927 54.840 -0.227 0.000 0.837 144 L CB 3.403 45.386 42.059 -0.127 0.000 1.410 144 L HN 0.400 nan 8.230 nan 0.000 0.410 145 P HA 0.187 nan 4.420 nan 0.000 0.280 145 P C -0.905 176.316 177.300 -0.132 0.000 1.244 145 P CA -0.505 62.447 63.100 -0.247 0.000 0.784 145 P CB 0.941 32.474 31.700 -0.277 0.000 0.913 146 M N 0.298 119.867 119.600 -0.051 0.000 2.202 146 M HA 0.282 4.762 4.480 0.000 0.000 0.316 146 M C 0.245 176.527 176.300 -0.031 0.000 1.138 146 M CA 0.187 55.465 55.300 -0.036 0.000 1.151 146 M CB 0.068 32.665 32.600 -0.005 0.000 1.422 146 M HN 0.391 nan 8.290 nan 0.000 0.471 147 E N -0.530 119.650 120.200 -0.034 0.000 2.791 147 E HA -0.187 4.163 4.350 0.000 0.000 0.271 147 E C -1.136 175.449 176.600 -0.025 0.000 1.044 147 E CA 0.859 57.244 56.400 -0.024 0.000 0.814 147 E CB -1.391 28.305 29.700 -0.006 0.000 1.400 147 E HN 0.719 nan 8.360 nan 0.000 0.423 148 M N -0.382 119.193 119.600 -0.042 0.000 2.550 148 M HA 0.273 4.753 4.480 0.000 0.000 0.292 148 M C -0.168 176.103 176.300 -0.049 0.000 1.221 148 M CA -0.637 54.640 55.300 -0.038 0.000 0.873 148 M CB 2.296 34.870 32.600 -0.044 0.000 1.727 148 M HN -0.211 nan 8.290 nan 0.000 0.459 149 T N 3.253 117.785 114.554 -0.036 0.000 2.761 149 T HA 0.572 4.922 4.350 0.000 0.000 0.296 149 T C -0.328 174.344 174.700 -0.046 0.000 0.934 149 T CA -0.051 62.026 62.100 -0.039 0.000 1.091 149 T CB -0.057 68.796 68.868 -0.026 0.000 0.896 149 T HN 0.352 nan 8.240 nan 0.000 0.515 150 I N 2.793 123.329 120.570 -0.057 0.000 2.509 150 I HA 0.443 4.613 4.170 0.000 0.000 0.293 150 I C 0.332 176.408 176.117 -0.070 0.000 1.020 150 I CA -0.967 60.291 61.300 -0.070 0.000 1.088 150 I CB 1.990 39.935 38.000 -0.091 0.000 1.267 150 I HN 0.357 nan 8.210 nan 0.000 0.430 151 R N 6.716 127.170 120.500 -0.076 0.000 2.254 151 R HA 0.510 4.850 4.340 0.000 0.000 0.318 151 R C -1.113 175.110 176.300 -0.129 0.000 1.031 151 R CA -0.531 55.517 56.100 -0.086 0.000 0.905 151 R CB 0.809 31.064 30.300 -0.075 0.000 1.050 151 R HN 0.509 nan 8.270 nan 0.000 0.456 152 M N 5.942 125.451 119.600 -0.152 0.000 2.268 152 M HA 0.378 4.858 4.480 0.000 0.000 0.344 152 M C -0.838 175.317 176.300 -0.240 0.000 1.106 152 M CA -0.709 54.437 55.300 -0.257 0.000 1.010 152 M CB 1.605 33.999 32.600 -0.342 0.000 1.649 152 M HN 0.545 nan 8.290 nan 0.000 0.443 153 L N 3.283 124.346 121.223 -0.267 0.000 2.341 153 L HA 0.744 5.084 4.340 0.000 0.000 0.278 153 L C -0.811 175.899 176.870 -0.265 0.000 1.005 153 L CA -0.909 53.803 54.840 -0.213 0.000 0.818 153 L CB 2.154 44.116 42.059 -0.162 0.000 1.259 153 L HN 0.333 nan 8.230 nan 0.000 0.418 154 V N 1.820 121.611 119.914 -0.206 0.000 2.531 154 V HA 0.660 4.780 4.120 0.000 0.000 0.301 154 V C -0.254 175.780 176.094 -0.101 0.000 1.034 154 V CA -0.266 61.919 62.300 -0.192 0.000 0.865 154 V CB 1.779 33.521 31.823 -0.134 0.000 0.995 154 V HN 0.856 nan 8.190 nan 0.000 0.424 155 S N 2.517 118.160 115.700 -0.095 0.000 2.880 155 S HA 0.855 5.325 4.470 0.000 0.000 0.308 155 S C -0.976 173.571 174.600 -0.089 0.000 1.195 155 S CA -0.146 58.009 58.200 -0.076 0.000 0.866 155 S CB 2.135 65.276 63.200 -0.098 0.000 1.254 155 S HN 0.936 nan 8.310 nan 0.000 0.571 156 S N -0.470 115.156 115.700 -0.122 0.000 2.546 156 S HA 0.498 4.968 4.470 0.000 0.000 0.274 156 S C -0.895 173.564 174.600 -0.234 0.000 1.121 156 S CA -0.448 57.637 58.200 -0.192 0.000 0.887 156 S CB 1.644 64.811 63.200 -0.055 0.000 1.094 156 S HN 0.687 nan 8.310 nan 0.000 0.474 157 E N 1.394 121.367 120.200 -0.377 0.000 2.476 157 E HA 0.146 4.496 4.350 0.000 0.000 0.196 157 E C -0.406 176.104 176.600 -0.150 0.000 1.029 157 E CA 0.225 56.486 56.400 -0.233 0.000 0.896 157 E CB 0.430 30.021 29.700 -0.183 0.000 1.012 157 E HN 0.752 nan 8.360 nan 0.000 0.475 158 D N -0.808 119.504 120.400 -0.148 0.000 2.736 158 D HA 0.010 4.650 4.640 0.000 0.000 0.146 158 D C 0.678 176.912 176.300 -0.111 0.000 1.409 158 D CA -0.177 53.757 54.000 -0.110 0.000 1.559 158 D CB -0.125 40.602 40.800 -0.122 0.000 1.683 158 D HN -0.044 nan 8.370 nan 0.000 0.196 159 V N -0.449 119.377 119.914 -0.147 0.000 3.336 159 V HA 0.535 4.655 4.120 0.000 0.000 0.314 159 V C 0.359 176.292 176.094 -0.267 0.000 1.088 159 V CA -1.262 60.915 62.300 -0.205 0.000 1.033 159 V CB 0.468 32.147 31.823 -0.239 0.000 1.181 159 V HN 0.313 nan 8.190 nan 0.000 0.449 160 L N 2.173 123.244 121.223 -0.253 0.000 2.485 160 L HA 0.381 4.721 4.340 0.000 0.000 0.275 160 L C 0.451 177.039 176.870 -0.469 0.000 1.207 160 L CA 0.350 55.055 54.840 -0.224 0.000 0.855 160 L CB -0.292 41.691 42.059 -0.127 0.000 1.114 160 L HN 0.766 nan 8.230 nan 0.000 0.485 161 H N 0.671 119.735 119.070 -0.009 0.000 2.960 161 H HA 0.558 5.114 4.556 0.000 0.000 0.303 161 H C -1.049 174.418 175.328 0.232 0.000 1.412 161 H CA -0.736 55.352 56.048 0.068 0.000 1.227 161 H CB 2.204 31.879 29.762 -0.146 0.000 1.912 161 H HN 0.494 nan 8.280 nan 0.000 0.583 162 S N -0.137 115.902 115.700 0.565 0.000 2.533 162 S HA 0.267 4.737 4.470 0.000 0.000 0.271 162 S C -2.148 172.770 174.600 0.530 0.000 1.143 162 S CA -0.700 57.779 58.200 0.465 0.000 0.891 162 S CB 1.062 64.419 63.200 0.262 0.000 1.105 162 S HN 0.522 nan 8.310 nan 0.000 0.468 163 W N 4.910 126.288 121.300 0.130 0.000 2.329 163 W HA 0.725 5.385 4.660 0.000 0.000 0.312 163 W C -0.480 175.961 176.519 -0.130 0.000 1.054 163 W CA -0.088 57.123 57.345 -0.224 0.000 1.245 163 W CB 1.044 30.221 29.460 -0.472 0.000 1.255 163 W HN 0.883 nan 8.180 nan 0.000 0.436 164 A N 4.520 127.059 122.820 -0.469 0.000 2.414 164 A HA 0.829 5.149 4.320 0.000 0.000 0.306 164 A C -1.870 175.397 177.584 -0.528 0.000 1.054 164 A CA -0.741 51.094 52.037 -0.335 0.000 0.724 164 A CB 1.827 20.746 19.000 -0.135 0.000 1.267 164 A HN 0.447 nan 8.150 nan 0.000 0.418 165 V N 3.857 123.546 119.914 -0.375 0.000 2.501 165 V HA 0.251 4.371 4.120 0.000 0.000 0.277 165 V C -2.105 173.906 176.094 -0.139 0.000 1.004 165 V CA -0.852 61.271 62.300 -0.295 0.000 0.862 165 V CB 1.493 33.106 31.823 -0.350 0.000 1.035 165 V HN 0.746 nan 8.190 nan 0.000 0.448 166 P HA -0.159 nan 4.420 nan 0.000 0.216 166 P C 1.724 179.008 177.300 -0.027 0.000 1.153 166 P CA 1.901 64.987 63.100 -0.023 0.000 0.858 166 P CB 0.212 31.926 31.700 0.022 0.000 0.789 167 S N -1.269 114.432 115.700 0.000 0.000 2.474 167 S HA -0.042 4.428 4.470 0.000 0.000 0.235 167 S C 1.605 176.144 174.600 -0.101 0.000 0.997 167 S CA 0.896 59.093 58.200 -0.006 0.000 0.949 167 S CB -1.132 62.118 63.200 0.084 0.000 0.766 167 S HN 0.132 nan 8.310 nan 0.000 0.517 168 L N 0.766 121.913 121.223 -0.126 0.000 2.640 168 L HA 0.371 4.711 4.340 0.000 0.000 0.230 168 L C 1.460 178.260 176.870 -0.117 0.000 1.123 168 L CA 0.206 54.956 54.840 -0.149 0.000 0.900 168 L CB -0.284 41.679 42.059 -0.160 0.000 1.146 168 L HN 0.494 nan 8.230 nan 0.000 0.484 169 G N 1.336 110.068 108.800 -0.113 0.000 2.225 169 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 169 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 169 G C -0.184 174.672 174.900 -0.074 0.000 1.060 169 G CA -0.113 44.919 45.100 -0.113 0.000 0.833 169 G HN 0.214 nan 8.290 nan 0.000 0.498 170 L N -0.567 120.619 121.223 -0.063 0.000 2.329 170 L HA 0.810 5.150 4.340 0.000 0.000 0.279 170 L C 0.210 177.071 176.870 -0.015 0.000 1.014 170 L CA -0.917 53.911 54.840 -0.019 0.000 0.814 170 L CB 2.320 44.385 42.059 0.011 0.000 1.257 170 L HN 0.204 nan 8.230 nan 0.000 0.424 171 K N 1.863 122.282 120.400 0.032 0.000 2.616 171 K HA 0.458 4.778 4.320 0.000 0.000 0.255 171 K C -1.668 174.987 176.600 0.091 0.000 0.995 171 K CA -0.286 56.034 56.287 0.055 0.000 0.860 171 K CB 1.986 34.508 32.500 0.037 0.000 1.264 171 K HN 0.554 nan 8.250 nan 0.000 0.451 172 T N 3.055 117.700 114.554 0.152 0.000 2.881 172 T HA 0.224 4.574 4.350 0.000 0.000 0.291 172 T C -1.224 173.571 174.700 0.158 0.000 0.990 172 T CA -0.716 61.461 62.100 0.128 0.000 0.976 172 T CB 1.178 70.117 68.868 0.117 0.000 0.970 172 T HN 0.479 nan 8.240 nan 0.000 0.438 173 D N 2.469 122.938 120.400 0.115 0.000 2.423 173 D HA 0.381 5.021 4.640 0.000 0.000 0.238 173 D C 0.050 176.431 176.300 0.135 0.000 1.142 173 D CA -0.005 54.074 54.000 0.132 0.000 0.884 173 D CB 0.748 41.595 40.800 0.078 0.000 1.199 173 D HN 0.627 nan 8.370 nan 0.000 0.438 174 A N 2.888 125.819 122.820 0.186 0.000 2.322 174 A HA 0.517 4.837 4.320 0.000 0.000 0.327 174 A C -0.164 177.464 177.584 0.072 0.000 1.394 174 A CA -0.549 51.583 52.037 0.159 0.000 0.921 174 A CB -0.150 19.036 19.000 0.310 0.000 1.153 174 A HN 0.486 nan 8.150 nan 0.000 0.523 175 I N 4.471 125.053 120.570 0.019 0.000 2.465 175 I HA 0.365 4.535 4.170 0.000 0.000 0.291 175 I C -2.201 173.895 176.117 -0.035 0.000 1.014 175 I CA -2.497 58.795 61.300 -0.012 0.000 1.093 175 I CB 2.794 40.787 38.000 -0.011 0.000 1.267 175 I HN 0.422 nan 8.210 nan 0.000 0.431 176 P HA 0.083 nan 4.420 nan 0.000 0.268 176 P C 0.719 177.989 177.300 -0.049 0.000 1.204 176 P CA 0.524 63.588 63.100 -0.060 0.000 0.768 176 P CB 0.966 32.627 31.700 -0.065 0.000 0.842 177 G N 1.867 110.638 108.800 -0.049 0.000 2.176 177 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 177 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 177 G C 0.254 175.131 174.900 -0.038 0.000 0.979 177 G CA 0.094 45.170 45.100 -0.040 0.000 0.641 177 G HN 0.784 nan 8.290 nan 0.000 0.530 178 R N -0.737 119.738 120.500 -0.041 0.000 2.807 178 R HA 0.741 5.081 4.340 0.000 0.000 0.276 178 R C -1.568 174.706 176.300 -0.045 0.000 0.979 178 R CA -1.074 55.004 56.100 -0.037 0.000 0.928 178 R CB 1.157 31.440 30.300 -0.029 0.000 1.191 178 R HN 0.303 nan 8.270 nan 0.000 0.471 179 L N 3.651 124.847 121.223 -0.045 0.000 2.366 179 L HA 0.454 4.794 4.340 0.000 0.000 0.266 179 L C -1.439 175.397 176.870 -0.055 0.000 1.010 179 L CA -0.467 54.339 54.840 -0.058 0.000 0.879 179 L CB 0.973 42.997 42.059 -0.059 0.000 1.228 179 L HN 0.548 nan 8.230 nan 0.000 0.439 180 N N 2.926 121.593 118.700 -0.055 0.000 2.509 180 N HA 0.354 5.094 4.740 0.000 0.000 0.287 180 N C -0.868 174.603 175.510 -0.064 0.000 1.121 180 N CA -0.220 52.802 53.050 -0.046 0.000 0.977 180 N CB 1.652 40.124 38.487 -0.025 0.000 1.167 180 N HN 0.622 nan 8.380 nan 0.000 0.476 181 Q N 0.332 120.099 119.800 -0.055 0.000 2.345 181 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 181 Q C -1.193 174.776 176.000 -0.052 0.000 1.054 181 Q CA -0.521 55.243 55.803 -0.066 0.000 0.835 181 Q CB 1.505 30.209 28.738 -0.057 0.000 1.339 181 Q HN 0.541 nan 8.270 nan 0.000 0.447 182 T N 0.899 115.417 114.554 -0.059 0.000 2.889 182 T HA 0.521 4.871 4.350 0.000 0.000 0.315 182 T C -1.387 173.288 174.700 -0.042 0.000 1.291 182 T CA -0.313 61.767 62.100 -0.034 0.000 1.028 182 T CB 1.635 70.506 68.868 0.004 0.000 1.235 182 T HN 0.769 nan 8.240 nan 0.000 0.491 183 T N 1.459 115.994 114.554 -0.031 0.000 2.912 183 T HA 0.808 5.158 4.350 0.000 0.000 0.288 183 T C -0.791 173.894 174.700 -0.024 0.000 1.030 183 T CA -0.866 61.213 62.100 -0.036 0.000 1.020 183 T CB 1.482 70.328 68.868 -0.037 0.000 1.056 183 T HN 0.662 nan 8.240 nan 0.000 0.480 184 L N 2.572 123.777 121.223 -0.031 0.000 2.436 184 L HA 0.765 5.105 4.340 0.000 0.000 0.268 184 L C -1.513 175.326 176.870 -0.053 0.000 0.974 184 L CA -0.951 53.873 54.840 -0.028 0.000 0.826 184 L CB 2.061 44.123 42.059 0.006 0.000 1.291 184 L HN 0.748 nan 8.230 nan 0.000 0.406 185 M N 4.398 123.957 119.600 -0.068 0.000 2.183 185 M HA 0.275 4.755 4.480 0.000 0.000 0.277 185 M C -1.358 174.880 176.300 -0.104 0.000 0.995 185 M CA -0.045 55.211 55.300 -0.075 0.000 0.969 185 M CB 1.876 34.440 32.600 -0.059 0.000 1.659 185 M HN 0.667 nan 8.290 nan 0.000 0.462 186 S N 1.760 117.387 115.700 -0.121 0.000 2.525 186 S HA 0.411 4.881 4.470 0.000 0.000 0.278 186 S C 0.836 175.369 174.600 -0.110 0.000 1.234 186 S CA -0.256 57.842 58.200 -0.169 0.000 1.058 186 S CB 0.972 64.038 63.200 -0.223 0.000 0.983 186 S HN 0.724 nan 8.310 nan 0.000 0.495 187 S N 3.976 119.612 115.700 -0.106 0.000 2.562 187 S HA 0.220 4.690 4.470 0.000 0.000 0.221 187 S C 0.564 175.147 174.600 -0.028 0.000 0.975 187 S CA 0.337 58.505 58.200 -0.054 0.000 0.918 187 S CB -0.025 63.150 63.200 -0.042 0.000 0.772 187 S HN 0.623 nan 8.310 nan 0.000 0.531 188 R N 0.708 121.190 120.500 -0.029 0.000 2.740 188 R HA 0.385 4.725 4.340 0.000 0.000 0.273 188 R C -3.016 173.341 176.300 0.095 0.000 0.998 188 R CA -2.016 54.108 56.100 0.041 0.000 0.900 188 R CB 1.640 31.991 30.300 0.086 0.000 1.223 188 R HN 0.030 nan 8.270 nan 0.000 0.466 189 P HA 0.382 nan 4.420 nan 0.000 0.279 189 P C -0.093 177.314 177.300 0.178 0.000 1.282 189 P CA 0.046 63.204 63.100 0.096 0.000 0.788 189 P CB 0.987 32.695 31.700 0.013 0.000 1.139 190 G N -1.368 107.477 108.800 0.075 0.000 2.346 190 G HA2 0.156 4.116 3.960 0.000 0.000 0.294 190 G HA3 0.156 4.116 3.960 0.000 0.000 0.294 190 G C -1.965 172.725 174.900 -0.350 0.000 1.294 190 G CA -0.849 44.163 45.100 -0.146 0.000 0.962 190 G HN 0.479 nan 8.290 nan 0.000 0.508 191 L N 0.357 121.218 121.223 -0.603 0.000 2.296 191 L HA 0.640 4.980 4.340 0.000 0.000 0.286 191 L C -1.024 175.321 176.870 -0.876 0.000 1.023 191 L CA -0.745 53.776 54.840 -0.532 0.000 0.812 191 L CB 1.471 43.385 42.059 -0.242 0.000 1.223 191 L HN 0.547 nan 8.230 nan 0.000 0.421 192 Y N 2.029 122.224 120.300 -0.175 0.000 2.350 192 Y HA 0.494 5.044 4.550 0.000 0.000 0.338 192 Y C -0.616 175.152 175.900 -0.220 0.000 0.961 192 Y CA -0.658 57.394 58.100 -0.080 0.000 1.100 192 Y CB 1.621 40.033 38.460 -0.081 0.000 1.179 192 Y HN 0.324 nan 8.280 nan 0.000 0.454 193 Y N 0.968 121.280 120.300 0.020 0.000 2.446 193 Y HA 0.803 5.353 4.550 0.000 0.000 0.338 193 Y C 0.612 176.456 175.900 -0.093 0.000 1.055 193 Y CA -0.854 57.221 58.100 -0.042 0.000 1.101 193 Y CB 2.365 40.808 38.460 -0.029 0.000 1.221 193 Y HN 0.723 nan 8.280 nan 0.000 0.460 194 G N 0.933 109.727 108.800 -0.010 0.000 2.708 194 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 194 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 194 G C -1.965 172.900 174.900 -0.059 0.000 1.416 194 G CA -0.907 44.113 45.100 -0.134 0.000 0.829 194 G HN 0.469 nan 8.290 nan 0.000 0.480 195 Q N -1.083 118.686 119.800 -0.051 0.000 2.416 195 Q HA 0.381 4.721 4.340 0.000 0.000 0.281 195 Q C -0.881 175.181 176.000 0.103 0.000 1.067 195 Q CA -0.760 55.069 55.803 0.043 0.000 0.809 195 Q CB 2.958 31.698 28.738 0.003 0.000 1.418 195 Q HN 0.719 nan 8.270 nan 0.000 0.411 196 C N 1.208 120.671 119.300 0.273 0.000 2.590 196 C HA 0.103 4.563 4.460 0.000 0.000 0.411 196 C C 0.736 175.881 174.990 0.258 0.000 1.420 196 C CA 0.510 59.788 59.018 0.434 0.000 1.643 196 C CB -0.712 27.308 27.740 0.468 0.000 2.528 196 C HN 0.766 nan 8.230 nan 0.000 0.606 197 S N 3.293 119.186 115.700 0.321 0.000 2.711 197 S HA 0.273 4.743 4.470 0.000 0.000 0.247 197 S C -0.523 174.231 174.600 0.257 0.000 1.079 197 S CA -0.128 58.222 58.200 0.250 0.000 1.050 197 S CB -0.146 63.142 63.200 0.147 0.000 0.885 197 S HN 0.871 nan 8.310 nan 0.000 0.498 198 E N 1.346 121.737 120.200 0.318 0.000 2.304 198 E HA 0.367 4.717 4.350 0.000 0.000 0.277 198 E C -0.707 175.817 176.600 -0.128 0.000 0.898 198 E CA -0.549 55.916 56.400 0.108 0.000 0.764 198 E CB 1.106 30.834 29.700 0.047 0.000 1.216 198 E HN 0.266 nan 8.360 nan 0.000 0.419 199 I N 4.669 124.960 120.570 -0.465 0.000 2.821 199 I HA -0.086 4.084 4.170 0.000 0.000 0.294 199 I C 0.140 175.991 176.117 -0.442 0.000 1.210 199 I CA 0.684 61.459 61.300 -0.875 0.000 1.430 199 I CB 0.090 37.795 38.000 -0.491 0.000 1.356 199 I HN 0.868 nan 8.210 nan 0.000 0.563 200 C N 4.520 123.644 119.300 -0.293 0.000 3.692 200 C HA 0.745 5.205 4.460 0.000 0.000 0.277 200 C C 0.486 175.649 174.990 0.288 0.000 2.095 200 C CA -0.041 58.923 59.018 -0.089 0.000 1.666 200 C CB -1.012 26.616 27.740 -0.188 0.000 3.354 200 C HN 1.265 nan 8.230 nan 0.000 0.474 201 G N 1.540 110.472 108.800 0.219 0.000 2.342 201 G HA2 0.042 4.002 3.960 0.000 0.000 0.220 201 G HA3 0.042 4.002 3.960 0.000 0.000 0.220 201 G C 0.549 175.499 174.900 0.083 0.000 1.243 201 G CA 0.051 45.331 45.100 0.301 0.000 1.083 201 G HN 0.456 nan 8.290 nan 0.000 0.500 202 S N 0.512 116.127 115.700 -0.142 0.000 2.420 202 S HA -0.092 4.378 4.470 0.000 0.000 0.237 202 S C 1.337 175.572 174.600 -0.607 0.000 1.023 202 S CA 1.894 59.827 58.200 -0.444 0.000 0.991 202 S CB -0.193 62.681 63.200 -0.543 0.000 0.792 202 S HN 0.569 nan 8.310 nan 0.000 0.488 203 N N -0.067 117.870 118.700 -1.272 0.000 2.416 203 N HA 0.173 4.913 4.740 0.000 0.000 0.267 203 N C 0.507 175.878 175.510 -0.233 0.000 1.294 203 N CA -0.094 52.613 53.050 -0.573 0.000 0.891 203 N CB 0.263 38.486 38.487 -0.439 0.000 1.238 203 N HN 0.402 nan 8.380 nan 0.000 0.508 204 H N 0.260 119.186 119.070 -0.240 0.000 2.387 204 H HA 0.071 4.627 4.556 0.000 0.000 0.299 204 H C 1.219 176.464 175.328 -0.138 0.000 1.099 204 H CA 1.872 57.910 56.048 -0.016 0.000 1.315 204 H CB 0.242 29.988 29.762 -0.026 0.000 1.380 204 H HN -0.003 nan 8.280 nan 0.000 0.513 205 S N -0.764 114.578 115.700 -0.597 0.000 2.507 205 S HA -0.009 4.461 4.470 0.000 0.000 0.235 205 S C 0.209 174.356 174.600 -0.755 0.000 0.988 205 S CA 0.724 58.362 58.200 -0.936 0.000 0.944 205 S CB -0.095 62.207 63.200 -1.497 0.000 0.762 205 S HN 0.468 nan 8.310 nan 0.000 0.526 206 F N 1.247 121.206 119.950 0.015 0.000 2.841 206 F HA 0.411 4.938 4.527 0.000 0.000 0.358 206 F C 0.149 176.052 175.800 0.171 0.000 1.261 206 F CA -0.595 57.453 58.000 0.081 0.000 1.233 206 F CB 0.081 39.113 39.000 0.052 0.000 1.008 206 F HN 0.061 nan 8.300 nan 0.000 0.507 207 M N 0.718 120.489 119.600 0.285 0.000 2.353 207 M HA 0.495 4.975 4.480 0.000 0.000 0.218 207 M C -3.308 173.270 176.300 0.463 0.000 1.044 207 M CA -1.599 53.900 55.300 0.331 0.000 0.615 207 M CB 0.911 33.620 32.600 0.182 0.000 1.531 207 M HN -0.253 nan 8.290 nan 0.000 0.378 208 P HA 0.576 nan 4.420 nan 0.000 0.282 208 P C -0.801 176.686 177.300 0.312 0.000 1.287 208 P CA -0.295 62.997 63.100 0.321 0.000 0.792 208 P CB 1.586 33.440 31.700 0.257 0.000 1.163 209 I N -0.513 120.103 120.570 0.076 0.000 2.466 209 I HA 0.297 4.467 4.170 0.000 0.000 0.289 209 I C -0.703 175.335 176.117 -0.132 0.000 1.026 209 I CA -0.815 60.428 61.300 -0.096 0.000 1.078 209 I CB 2.181 39.873 38.000 -0.513 0.000 1.249 209 I HN -0.059 nan 8.210 nan 0.000 0.429 210 V N 7.081 126.910 119.914 -0.142 0.000 2.443 210 V HA 0.445 4.565 4.120 0.000 0.000 0.293 210 V C -0.160 175.784 176.094 -0.250 0.000 1.021 210 V CA -0.572 61.504 62.300 -0.373 0.000 0.848 210 V CB 1.757 33.321 31.823 -0.432 0.000 0.998 210 V HN 0.460 nan 8.190 nan 0.000 0.424 211 L N 3.887 124.972 121.223 -0.229 0.000 2.307 211 L HA 0.629 4.969 4.340 0.000 0.000 0.282 211 L C 0.146 176.941 176.870 -0.126 0.000 1.051 211 L CA -0.308 54.464 54.840 -0.115 0.000 0.804 211 L CB 1.517 43.572 42.059 -0.006 0.000 1.197 211 L HN 0.680 nan 8.230 nan 0.000 0.431 212 E N 3.825 123.946 120.200 -0.132 0.000 2.141 212 E HA 0.339 4.689 4.350 0.000 0.000 0.259 212 E C -1.410 175.132 176.600 -0.096 0.000 0.883 212 E CA -0.629 55.683 56.400 -0.147 0.000 0.744 212 E CB 1.034 30.604 29.700 -0.217 0.000 1.150 212 E HN 0.410 nan 8.360 nan 0.000 0.420 213 L N 5.859 127.078 121.223 -0.007 0.000 2.272 213 L HA 0.490 4.830 4.340 0.000 0.000 0.289 213 L C 0.008 176.873 176.870 -0.009 0.000 1.032 213 L CA -0.608 54.241 54.840 0.014 0.000 0.810 213 L CB 0.788 42.908 42.059 0.103 0.000 1.205 213 L HN 0.488 nan 8.230 nan 0.000 0.422 214 V N 2.370 122.276 119.914 -0.013 0.000 3.181 214 V HA 0.695 4.815 4.120 0.000 0.000 0.308 214 V C -2.753 173.378 176.094 0.063 0.000 1.214 214 V CA -2.567 59.729 62.300 -0.008 0.000 1.053 214 V CB 2.007 33.816 31.823 -0.022 0.000 1.069 214 V HN 0.450 nan 8.190 nan 0.000 0.441 215 P HA 0.151 nan 4.420 nan 0.000 0.267 215 P C 0.773 178.222 177.300 0.248 0.000 1.200 215 P CA -0.039 63.167 63.100 0.176 0.000 0.772 215 P CB 0.543 32.397 31.700 0.257 0.000 0.855 216 L N 4.069 125.408 121.223 0.194 0.000 2.051 216 L HA -0.259 4.081 4.340 0.000 0.000 0.214 216 L C 1.769 178.809 176.870 0.284 0.000 1.076 216 L CA 2.117 57.102 54.840 0.242 0.000 0.758 216 L CB -0.787 41.373 42.059 0.169 0.000 0.890 216 L HN 0.248 nan 8.230 nan 0.000 0.433 217 K N -1.255 119.262 120.400 0.195 0.000 2.148 217 K HA -0.149 4.171 4.320 0.000 0.000 0.204 217 K C 2.147 178.775 176.600 0.047 0.000 1.050 217 K CA 1.646 57.981 56.287 0.081 0.000 0.942 217 K CB -0.560 31.927 32.500 -0.023 0.000 0.724 217 K HN 0.442 nan 8.250 nan 0.000 0.446 218 Y N -0.173 120.201 120.300 0.124 0.000 2.242 218 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 218 Y C 2.192 178.206 175.900 0.189 0.000 1.137 218 Y CA 1.054 59.229 58.100 0.125 0.000 1.181 218 Y CB -0.405 38.113 38.460 0.097 0.000 0.989 218 Y HN 0.005 nan 8.280 nan 0.000 0.527 219 F N 1.270 121.364 119.950 0.240 0.000 2.134 219 F HA -0.192 4.335 4.527 0.000 0.000 0.299 219 F C 1.951 177.916 175.800 0.275 0.000 1.097 219 F CA 1.743 59.884 58.000 0.236 0.000 1.264 219 F CB -0.356 38.745 39.000 0.168 0.000 1.001 219 F HN 0.034 nan 8.300 nan 0.000 0.479 220 E N 0.248 120.469 120.200 0.035 0.000 2.077 220 E HA -0.219 4.131 4.350 0.000 0.000 0.193 220 E C 2.132 178.658 176.600 -0.124 0.000 0.989 220 E CA 1.528 57.860 56.400 -0.113 0.000 0.800 220 E CB -0.166 29.537 29.700 0.005 0.000 0.746 220 E HN 0.451 nan 8.360 nan 0.000 0.452 221 K N -0.096 120.277 120.400 -0.046 0.000 2.103 221 K HA -0.150 4.170 4.320 0.000 0.000 0.204 221 K C 1.807 178.379 176.600 -0.046 0.000 1.052 221 K CA 1.076 57.329 56.287 -0.057 0.000 0.945 221 K CB -0.182 32.288 32.500 -0.050 0.000 0.722 221 K HN 0.216 nan 8.250 nan 0.000 0.443 222 W N 1.859 123.068 121.300 -0.152 0.000 2.355 222 W HA -0.198 4.462 4.660 0.000 0.000 0.309 222 W C 1.958 178.325 176.519 -0.253 0.000 1.206 222 W CA 1.753 59.002 57.345 -0.159 0.000 1.284 222 W CB -0.310 29.087 29.460 -0.103 0.000 1.145 222 W HN -0.120 nan 8.180 nan 0.000 0.502 223 S N 0.764 116.228 115.700 -0.393 0.000 2.370 223 S HA -0.232 4.238 4.470 0.000 0.000 0.226 223 S C 2.046 176.344 174.600 -0.504 0.000 1.033 223 S CA 1.712 59.511 58.200 -0.670 0.000 1.011 223 S CB -1.143 61.750 63.200 -0.512 0.000 0.852 223 S HN 0.450 nan 8.310 nan 0.000 0.457 224 A N 1.682 124.307 122.820 -0.325 0.000 1.902 224 A HA -0.114 4.206 4.320 0.000 0.000 0.217 224 A C 2.333 179.770 177.584 -0.244 0.000 1.181 224 A CA 2.007 53.908 52.037 -0.227 0.000 0.623 224 A CB -0.898 18.005 19.000 -0.162 0.000 0.818 224 A HN 0.628 nan 8.150 nan 0.000 0.443 225 S N -1.576 113.947 115.700 -0.295 0.000 2.515 225 S HA 0.038 4.508 4.470 0.000 0.000 0.231 225 S C 1.486 175.878 174.600 -0.347 0.000 0.987 225 S CA 1.061 59.099 58.200 -0.269 0.000 0.936 225 S CB -0.221 62.845 63.200 -0.223 0.000 0.766 225 S HN 0.357 nan 8.310 nan 0.000 0.528 226 M N 1.183 120.470 119.600 -0.521 0.000 2.428 226 M HA 0.418 4.898 4.480 0.000 0.000 0.239 226 M C 0.344 176.470 176.300 -0.291 0.000 1.121 226 M CA 0.025 55.015 55.300 -0.517 0.000 1.019 226 M CB -0.653 31.385 32.600 -0.936 0.000 1.485 226 M HN 0.349 nan 8.290 nan 0.000 0.484 227 L N 0.000 121.089 121.223 -0.224 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 227 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502