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 2znj_1_B DATA FIRST_RESID 10 DATA SEQUENCE LSSFWTKVQY QRLKELNASG EQLEMGFSDA LSRDRAFQGI EHQLMSQGKR DATA SEQUENCE HLEQLRTVKH RPALLELEEK LAKALHQQGF VQVVTPTIIT KSALAKMTIG DATA SEQUENCE EDHPLFSQVF WLDGKKCLRP MLAPNLYTLW RELERLWDKP IRIFEIGTCY DATA SEQUENCE RKESQGAQHL NEFTMLNLTE LGTPLEERHQ RLEDMARWVL EAAGIREFEL DATA SEQUENCE VTESSVVYGD TVDVMKGDLE LASGAMGPHF LDEKWEIFDP WVGLGFGLER DATA SEQUENCE LLMIREGTQH VQSMARSLSY LDGVRLNIN 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.690 176.870 -0.300 0.000 1.165 10 L CA 0.000 54.638 54.840 -0.336 0.000 0.813 10 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 11 S N -0.426 115.024 115.700 -0.417 0.000 2.931 11 S HA 0.253 4.722 4.470 -0.001 0.000 0.251 11 S C 0.589 175.001 174.600 -0.313 0.000 1.078 11 S CA 0.703 58.763 58.200 -0.232 0.000 0.835 11 S CB 0.570 63.693 63.200 -0.129 0.000 0.798 11 S HN 0.539 nan 8.310 nan 0.000 0.495 12 S N 0.914 116.327 115.700 -0.477 0.000 2.482 12 S HA 0.814 5.283 4.470 -0.001 0.000 0.303 12 S C -1.002 173.205 174.600 -0.655 0.000 1.091 12 S CA -0.670 57.326 58.200 -0.341 0.000 1.057 12 S CB 1.141 64.271 63.200 -0.117 0.000 1.031 12 S HN 0.265 nan 8.310 nan 0.000 0.485 13 F N -0.569 119.335 119.950 -0.078 0.000 2.618 13 F HA 0.583 5.110 4.527 -0.001 0.000 0.332 13 F C -0.190 175.610 175.800 -0.001 0.000 1.061 13 F CA -1.586 56.309 58.000 -0.175 0.000 0.974 13 F CB 0.728 39.631 39.000 -0.161 0.000 1.310 13 F HN 0.679 nan 8.300 nan 0.000 0.491 14 W N 1.407 122.949 121.300 0.404 0.000 2.480 14 W HA 0.210 4.869 4.660 -0.001 0.000 0.337 14 W C 0.770 177.393 176.519 0.173 0.000 1.201 14 W CA -0.501 57.008 57.345 0.272 0.000 1.309 14 W CB -0.123 29.555 29.460 0.363 0.000 1.168 14 W HN 0.461 nan 8.180 nan 0.000 0.566 15 T N -0.037 114.707 114.554 0.317 0.000 2.813 15 T HA 0.116 4.466 4.350 -0.001 0.000 0.297 15 T C 0.833 175.642 174.700 0.181 0.000 1.036 15 T CA -0.603 61.597 62.100 0.166 0.000 1.044 15 T CB 0.932 69.834 68.868 0.056 0.000 0.993 15 T HN 0.497 nan 8.240 nan 0.000 0.535 16 K N 0.389 120.861 120.400 0.120 0.000 2.585 16 K HA 0.007 4.327 4.320 -0.001 0.000 0.194 16 K C 1.573 178.254 176.600 0.135 0.000 1.037 16 K CA 0.388 56.750 56.287 0.125 0.000 0.964 16 K CB -0.355 32.187 32.500 0.070 0.000 0.787 16 K HN 0.481 nan 8.250 nan 0.000 0.488 17 V N -0.281 119.684 119.914 0.086 0.000 2.690 17 V HA -0.094 4.025 4.120 -0.001 0.000 0.240 17 V C 1.986 178.084 176.094 0.007 0.000 1.078 17 V CA 0.674 63.000 62.300 0.043 0.000 1.102 17 V CB -0.380 31.438 31.823 -0.008 0.000 0.800 17 V HN 0.175 nan 8.190 nan 0.000 0.479 18 Q N -0.594 119.139 119.800 -0.110 0.000 2.079 18 Q HA -0.206 4.133 4.340 -0.001 0.000 0.200 18 Q C 2.187 178.182 176.000 -0.008 0.000 0.974 18 Q CA 2.235 57.836 55.803 -0.336 0.000 0.840 18 Q CB -0.343 28.005 28.738 -0.650 0.000 0.898 18 Q HN 0.726 nan 8.270 nan 0.000 0.430 19 Y N 1.740 122.071 120.300 0.053 0.000 2.097 19 Y HA -0.311 4.238 4.550 -0.001 0.000 0.282 19 Y C 2.351 178.295 175.900 0.073 0.000 1.152 19 Y CA 1.740 59.903 58.100 0.106 0.000 1.136 19 Y CB -0.029 38.549 38.460 0.197 0.000 0.975 19 Y HN 0.072 nan 8.280 nan 0.000 0.498 20 Q N 0.017 119.944 119.800 0.212 0.000 2.135 20 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 20 Q C 2.366 178.421 176.000 0.091 0.000 0.981 20 Q CA 1.374 57.272 55.803 0.159 0.000 0.856 20 Q CB -0.417 28.430 28.738 0.180 0.000 0.902 20 Q HN 0.388 nan 8.270 nan 0.000 0.425 21 R N 0.759 121.310 120.500 0.085 0.000 2.062 21 R HA 0.017 4.357 4.340 -0.001 0.000 0.229 21 R C 2.339 178.653 176.300 0.023 0.000 1.128 21 R CA 0.702 56.861 56.100 0.097 0.000 0.960 21 R CB -0.514 29.919 30.300 0.221 0.000 0.855 21 R HN 0.289 nan 8.270 nan 0.000 0.432 22 L N 0.760 121.956 121.223 -0.046 0.000 2.131 22 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 22 L C 2.468 179.234 176.870 -0.172 0.000 1.092 22 L CA 1.181 55.918 54.840 -0.172 0.000 0.759 22 L CB -0.374 41.482 42.059 -0.340 0.000 0.903 22 L HN 0.076 nan 8.230 nan 0.000 0.435 23 K N 0.840 121.124 120.400 -0.195 0.000 2.002 23 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 23 K C 1.922 178.507 176.600 -0.025 0.000 1.048 23 K CA 1.483 57.648 56.287 -0.202 0.000 0.930 23 K CB -0.091 32.293 32.500 -0.194 0.000 0.714 23 K HN 0.259 nan 8.250 nan 0.000 0.438 24 E N 0.121 120.421 120.200 0.167 0.000 2.130 24 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 24 E C 1.163 177.892 176.600 0.216 0.000 0.998 24 E CA 1.138 57.734 56.400 0.325 0.000 0.806 24 E CB -0.194 29.632 29.700 0.210 0.000 0.738 24 E HN 0.307 nan 8.360 nan 0.000 0.459 25 L N 1.012 122.273 121.223 0.063 0.000 2.715 25 L HA 0.101 4.440 4.340 -0.001 0.000 0.238 25 L C -0.265 176.593 176.870 -0.021 0.000 1.212 25 L CA -0.131 54.715 54.840 0.011 0.000 1.017 25 L CB -0.985 41.040 42.059 -0.056 0.000 1.269 25 L HN 0.150 nan 8.230 nan 0.000 0.452 26 N N 0.725 119.415 118.700 -0.017 0.000 2.705 26 N HA -0.186 4.553 4.740 -0.001 0.000 0.255 26 N C 0.326 175.792 175.510 -0.074 0.000 1.008 26 N CA 0.111 53.125 53.050 -0.060 0.000 0.742 26 N CB -0.397 38.057 38.487 -0.055 0.000 0.906 26 N HN 0.532 nan 8.380 nan 0.000 0.541 27 A N 0.802 123.566 122.820 -0.094 0.000 2.407 27 A HA 0.470 4.789 4.320 -0.001 0.000 0.248 27 A C 0.917 178.466 177.584 -0.057 0.000 1.082 27 A CA -0.040 51.948 52.037 -0.081 0.000 0.785 27 A CB 0.477 19.407 19.000 -0.116 0.000 1.020 27 A HN 0.469 nan 8.150 nan 0.000 0.489 28 S N 1.430 117.120 115.700 -0.017 0.000 2.589 28 S HA 0.354 4.824 4.470 -0.001 0.000 0.265 28 S C 1.345 175.960 174.600 0.026 0.000 1.342 28 S CA -0.103 58.097 58.200 0.001 0.000 1.005 28 S CB 0.875 64.087 63.200 0.019 0.000 0.909 28 S HN 1.358 nan 8.310 nan 0.000 0.555 29 G N 0.510 109.327 108.800 0.029 0.000 2.470 29 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.220 29 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.220 29 G C 1.243 176.201 174.900 0.097 0.000 1.121 29 G CA 0.373 45.508 45.100 0.058 0.000 0.766 29 G HN 0.739 nan 8.290 nan 0.000 0.553 30 E N 1.039 121.292 120.200 0.088 0.000 2.007 30 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 30 E C 2.624 179.329 176.600 0.174 0.000 0.999 30 E CA 1.033 57.496 56.400 0.106 0.000 0.811 30 E CB -0.703 29.048 29.700 0.085 0.000 0.762 30 E HN 0.564 nan 8.360 nan 0.000 0.450 31 Q N 0.563 120.481 119.800 0.198 0.000 2.112 31 Q HA -0.122 4.217 4.340 -0.001 0.000 0.206 31 Q C 2.498 178.825 176.000 0.544 0.000 0.987 31 Q CA 1.091 57.093 55.803 0.332 0.000 0.858 31 Q CB -0.320 28.548 28.738 0.216 0.000 0.905 31 Q HN 0.248 nan 8.270 nan 0.000 0.420 32 L N 0.465 121.903 121.223 0.358 0.000 2.191 32 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 32 L C 2.095 179.340 176.870 0.625 0.000 1.103 32 L CA 1.114 56.229 54.840 0.458 0.000 0.769 32 L CB -0.267 41.906 42.059 0.191 0.000 0.908 32 L HN 0.298 nan 8.230 nan 0.000 0.438 33 E N 0.026 120.450 120.200 0.373 0.000 2.166 33 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 33 E C 0.953 177.639 176.600 0.143 0.000 0.967 33 E CA -0.121 56.414 56.400 0.225 0.000 0.840 33 E CB 0.033 29.806 29.700 0.121 0.000 0.795 33 E HN 0.435 nan 8.360 nan 0.000 0.470 34 M N 0.824 120.474 119.600 0.084 0.000 2.199 34 M HA 0.034 4.513 4.480 -0.001 0.000 0.346 34 M C 0.445 176.348 176.300 -0.661 0.000 1.120 34 M CA 0.701 55.881 55.300 -0.200 0.000 0.932 34 M CB 0.043 32.574 32.600 -0.115 0.000 1.724 34 M HN -0.087 nan 8.290 nan 0.000 0.465 35 G N 2.184 110.418 108.800 -0.945 0.000 2.685 35 G HA2 0.871 4.830 3.960 -0.001 0.000 0.298 35 G HA3 0.871 4.830 3.960 -0.001 0.000 0.298 35 G C -1.554 172.253 174.900 -1.821 0.000 1.277 35 G CA -1.048 43.183 45.100 -1.448 0.000 0.986 35 G HN 0.764 nan 8.290 nan 0.000 0.487 36 F N -1.685 117.925 119.950 -0.567 0.000 2.715 36 F HA 0.388 4.915 4.527 -0.001 0.000 0.318 36 F C 1.583 177.211 175.800 -0.286 0.000 1.141 36 F CA -0.306 57.492 58.000 -0.337 0.000 0.950 36 F CB 1.649 40.485 39.000 -0.273 0.000 1.374 36 F HN 0.521 nan 8.300 nan 0.000 0.477 37 S N -0.537 115.178 115.700 0.025 0.000 2.359 37 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 37 S C 0.057 174.635 174.600 -0.035 0.000 1.035 37 S CA 1.700 59.884 58.200 -0.026 0.000 1.018 37 S CB -0.672 62.528 63.200 -0.001 0.000 0.876 37 S HN 0.811 nan 8.310 nan 0.000 0.448 38 D N -1.592 118.801 120.400 -0.010 0.000 2.779 38 D HA 0.435 5.074 4.640 -0.001 0.000 0.331 38 D C 0.866 177.159 176.300 -0.012 0.000 1.331 38 D CA -0.154 53.834 54.000 -0.020 0.000 0.866 38 D CB 0.914 41.706 40.800 -0.015 0.000 1.409 38 D HN 0.153 nan 8.370 nan 0.000 0.486 39 A N -0.100 122.716 122.820 -0.008 0.000 1.997 39 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 39 A C 1.995 179.575 177.584 -0.007 0.000 1.172 39 A CA 1.777 53.815 52.037 0.001 0.000 0.645 39 A CB -0.680 18.324 19.000 0.007 0.000 0.813 39 A HN 0.520 nan 8.150 nan 0.000 0.454 40 L N -0.601 120.613 121.223 -0.015 0.000 2.013 40 L HA -0.052 4.288 4.340 -0.001 0.000 0.204 40 L C 2.448 179.281 176.870 -0.061 0.000 1.081 40 L CA 2.474 57.301 54.840 -0.021 0.000 0.751 40 L CB -1.300 40.750 42.059 -0.015 0.000 0.901 40 L HN 0.417 nan 8.230 nan 0.000 0.440 41 S N -0.371 115.287 115.700 -0.070 0.000 2.428 41 S HA -0.288 4.181 4.470 -0.001 0.000 0.240 41 S C 2.120 176.481 174.600 -0.398 0.000 1.036 41 S CA 1.964 60.084 58.200 -0.134 0.000 1.009 41 S CB -0.258 62.926 63.200 -0.028 0.000 0.803 41 S HN 0.494 nan 8.310 nan 0.000 0.486 42 R N 0.196 120.511 120.500 -0.308 0.000 2.048 42 R HA -0.000 4.339 4.340 -0.001 0.000 0.224 42 R C 1.472 177.731 176.300 -0.069 0.000 1.163 42 R CA 1.614 57.468 56.100 -0.409 0.000 0.956 42 R CB -0.426 29.840 30.300 -0.057 0.000 0.849 42 R HN 0.271 nan 8.270 nan 0.000 0.435 43 D N -0.177 120.241 120.400 0.030 0.000 2.351 43 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 43 D C 1.683 178.067 176.300 0.140 0.000 0.968 43 D CA 0.816 54.890 54.000 0.124 0.000 0.899 43 D CB 0.006 40.847 40.800 0.068 0.000 0.907 43 D HN 0.267 nan 8.370 nan 0.000 0.514 44 R N 0.159 120.679 120.500 0.034 0.000 2.105 44 R HA 0.176 4.516 4.340 -0.001 0.000 0.214 44 R C 1.954 178.261 176.300 0.013 0.000 1.091 44 R CA 0.839 56.948 56.100 0.016 0.000 1.007 44 R CB 0.011 30.293 30.300 -0.030 0.000 0.912 44 R HN 0.037 nan 8.270 nan 0.000 0.450 45 A N 0.692 123.479 122.820 -0.055 0.000 1.969 45 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 45 A C 1.840 179.529 177.584 0.174 0.000 1.169 45 A CA 0.967 53.000 52.037 -0.007 0.000 0.635 45 A CB -0.716 18.113 19.000 -0.284 0.000 0.810 45 A HN 0.511 nan 8.150 nan 0.000 0.445 46 F N 1.836 121.861 119.950 0.125 0.000 2.010 46 F HA -0.310 4.216 4.527 -0.001 0.000 0.296 46 F C 2.552 178.306 175.800 -0.076 0.000 1.146 46 F CA 2.540 60.506 58.000 -0.056 0.000 1.181 46 F CB -0.882 38.131 39.000 0.022 0.000 0.965 46 F HN 0.394 nan 8.300 nan 0.000 0.480 47 Q N 0.464 120.156 119.800 -0.180 0.000 2.308 47 Q HA -0.025 4.314 4.340 -0.001 0.000 0.209 47 Q C 2.128 178.018 176.000 -0.184 0.000 0.985 47 Q CA 1.753 57.390 55.803 -0.276 0.000 0.881 47 Q CB -1.761 26.961 28.738 -0.027 0.000 0.917 47 Q HN 0.477 nan 8.270 nan 0.000 0.443 48 G N 0.776 109.513 108.800 -0.105 0.000 2.396 48 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.214 48 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.214 48 G C 1.440 176.311 174.900 -0.048 0.000 1.166 48 G CA 0.678 45.744 45.100 -0.055 0.000 0.793 48 G HN 0.361 nan 8.290 nan 0.000 0.533 49 I N 0.281 120.792 120.570 -0.098 0.000 2.286 49 I HA -0.069 4.100 4.170 -0.001 0.000 0.245 49 I C 2.614 178.614 176.117 -0.195 0.000 1.104 49 I CA 1.075 62.314 61.300 -0.102 0.000 1.397 49 I CB -0.194 37.750 38.000 -0.093 0.000 1.072 49 I HN 0.265 nan 8.210 nan 0.000 0.417 50 E N 0.773 120.741 120.200 -0.386 0.000 2.070 50 E HA -0.336 4.013 4.350 -0.001 0.000 0.197 50 E C 2.303 178.777 176.600 -0.211 0.000 1.004 50 E CA 1.507 57.664 56.400 -0.405 0.000 0.805 50 E CB -0.206 29.074 29.700 -0.699 0.000 0.744 50 E HN 0.500 nan 8.360 nan 0.000 0.451 51 H N 0.042 118.978 119.070 -0.223 0.000 2.387 51 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 51 H C 2.138 177.407 175.328 -0.098 0.000 1.099 51 H CA 1.709 57.675 56.048 -0.137 0.000 1.315 51 H CB 0.253 29.950 29.762 -0.109 0.000 1.380 51 H HN 0.220 nan 8.280 nan 0.000 0.513 52 Q N 0.883 120.678 119.800 -0.008 0.000 2.083 52 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 52 Q C 2.832 178.780 176.000 -0.088 0.000 0.969 52 Q CA 0.763 56.552 55.803 -0.024 0.000 0.838 52 Q CB -0.192 28.556 28.738 0.015 0.000 0.900 52 Q HN 0.525 nan 8.270 nan 0.000 0.436 53 L N -0.251 120.911 121.223 -0.103 0.000 2.131 53 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 53 L C 2.528 179.332 176.870 -0.110 0.000 1.092 53 L CA 0.887 55.667 54.840 -0.100 0.000 0.759 53 L CB -0.347 41.644 42.059 -0.113 0.000 0.903 53 L HN 0.234 nan 8.230 nan 0.000 0.435 54 M N -1.460 118.046 119.600 -0.157 0.000 2.288 54 M HA -0.118 4.361 4.480 -0.001 0.000 0.266 54 M C 2.438 178.642 176.300 -0.160 0.000 1.072 54 M CA 1.117 56.322 55.300 -0.158 0.000 1.132 54 M CB -0.204 32.278 32.600 -0.198 0.000 1.386 54 M HN 0.092 nan 8.290 nan 0.000 0.432 55 S N 0.177 115.751 115.700 -0.210 0.000 2.383 55 S HA -0.136 4.333 4.470 -0.001 0.000 0.227 55 S C 1.884 176.438 174.600 -0.077 0.000 1.026 55 S CA 1.074 59.178 58.200 -0.159 0.000 0.981 55 S CB -0.177 62.929 63.200 -0.157 0.000 0.818 55 S HN 0.458 nan 8.310 nan 0.000 0.472 56 Q N 0.197 119.957 119.800 -0.065 0.000 2.020 56 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 56 Q C 2.474 178.475 176.000 0.001 0.000 0.982 56 Q CA 1.530 57.315 55.803 -0.029 0.000 0.838 56 Q CB -0.641 28.073 28.738 -0.040 0.000 0.899 56 Q HN 0.620 nan 8.270 nan 0.000 0.423 57 G N 1.222 110.015 108.800 -0.012 0.000 2.440 57 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 57 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 57 G C 1.370 176.295 174.900 0.041 0.000 1.154 57 G CA 0.842 45.959 45.100 0.028 0.000 0.767 57 G HN 0.242 nan 8.290 nan 0.000 0.552 58 K N -0.171 120.226 120.400 -0.005 0.000 2.026 58 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 58 K C 2.580 179.182 176.600 0.003 0.000 1.048 58 K CA 1.023 57.303 56.287 -0.011 0.000 0.929 58 K CB -0.189 32.287 32.500 -0.039 0.000 0.713 58 K HN 0.180 nan 8.250 nan 0.000 0.439 59 R N 0.445 120.952 120.500 0.011 0.000 2.081 59 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 59 R C 2.281 178.607 176.300 0.042 0.000 1.131 59 R CA 1.449 57.560 56.100 0.017 0.000 0.960 59 R CB -0.252 30.059 30.300 0.019 0.000 0.856 59 R HN 0.399 nan 8.270 nan 0.000 0.436 60 H N -0.234 118.820 119.070 -0.026 0.000 2.423 60 H HA -0.101 4.454 4.556 -0.001 0.000 0.297 60 H C 1.698 177.013 175.328 -0.022 0.000 1.075 60 H CA 1.225 57.260 56.048 -0.022 0.000 1.342 60 H CB 0.375 30.127 29.762 -0.016 0.000 1.395 60 H HN 0.144 nan 8.280 nan 0.000 0.530 61 L N 1.121 122.328 121.223 -0.027 0.000 2.217 61 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 61 L C 2.464 179.280 176.870 -0.091 0.000 1.107 61 L CA 1.318 56.116 54.840 -0.070 0.000 0.783 61 L CB -0.624 41.429 42.059 -0.011 0.000 0.919 61 L HN 0.247 nan 8.230 nan 0.000 0.442 62 E N -0.793 119.365 120.200 -0.070 0.000 2.106 62 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 62 E C 2.163 178.702 176.600 -0.102 0.000 0.984 62 E CA 0.973 57.334 56.400 -0.065 0.000 0.806 62 E CB 0.020 29.695 29.700 -0.041 0.000 0.750 62 E HN 0.392 nan 8.360 nan 0.000 0.458 63 Q N -0.073 119.643 119.800 -0.140 0.000 2.050 63 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 63 Q C 2.094 177.959 176.000 -0.226 0.000 0.980 63 Q CA 1.555 57.253 55.803 -0.174 0.000 0.840 63 Q CB -0.508 28.111 28.738 -0.198 0.000 0.898 63 Q HN 0.412 nan 8.270 nan 0.000 0.424 64 L N 0.426 121.497 121.223 -0.254 0.000 2.012 64 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 64 L C 2.409 179.175 176.870 -0.172 0.000 1.073 64 L CA 2.183 56.894 54.840 -0.216 0.000 0.748 64 L CB -0.539 41.412 42.059 -0.179 0.000 0.891 64 L HN 0.249 nan 8.230 nan 0.000 0.431 65 R N -1.171 119.259 120.500 -0.115 0.000 2.115 65 R HA -0.115 4.225 4.340 -0.001 0.000 0.230 65 R C 1.877 178.143 176.300 -0.057 0.000 1.111 65 R CA 1.757 57.834 56.100 -0.038 0.000 0.976 65 R CB -0.220 30.069 30.300 -0.018 0.000 0.870 65 R HN 0.670 nan 8.270 nan 0.000 0.445 66 T N -3.558 110.904 114.554 -0.154 0.000 3.014 66 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 66 T C 1.417 175.931 174.700 -0.311 0.000 1.060 66 T CA 0.422 62.441 62.100 -0.135 0.000 1.040 66 T CB 0.811 69.642 68.868 -0.062 0.000 0.971 66 T HN 0.147 nan 8.240 nan 0.000 0.497 67 V N -0.662 118.973 119.914 -0.464 0.000 3.141 67 V HA 0.424 4.543 4.120 -0.001 0.000 0.225 67 V C 1.952 177.757 176.094 -0.482 0.000 1.352 67 V CA 0.213 62.267 62.300 -0.412 0.000 1.316 67 V CB -0.046 31.672 31.823 -0.175 0.000 1.126 67 V HN 0.179 nan 8.190 nan 0.000 0.493 68 K N -0.832 119.343 120.400 -0.375 0.000 2.057 68 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 68 K C 1.073 177.591 176.600 -0.136 0.000 1.050 68 K CA 1.756 57.917 56.287 -0.209 0.000 0.935 68 K CB -0.297 32.112 32.500 -0.151 0.000 0.715 68 K HN 0.772 nan 8.250 nan 0.000 0.439 69 H N -0.437 118.610 119.070 -0.038 0.000 3.366 69 H HA -0.197 4.358 4.556 -0.001 0.000 0.233 69 H C -0.158 175.157 175.328 -0.023 0.000 1.102 69 H CA 1.204 57.235 56.048 -0.028 0.000 1.184 69 H CB -0.868 28.882 29.762 -0.021 0.000 1.216 69 H HN 0.263 nan 8.280 nan 0.000 0.317 70 R N -0.514 120.017 120.500 0.051 0.000 2.604 70 R HA 0.348 4.687 4.340 -0.001 0.000 0.261 70 R C -3.684 172.620 176.300 0.007 0.000 1.080 70 R CA -1.711 54.410 56.100 0.034 0.000 0.917 70 R CB 2.036 32.359 30.300 0.038 0.000 1.252 70 R HN -0.091 nan 8.270 nan 0.000 0.456 71 P HA 0.114 nan 4.420 nan 0.000 0.276 71 P C 0.706 178.019 177.300 0.022 0.000 1.244 71 P CA 0.117 63.229 63.100 0.019 0.000 0.801 71 P CB 1.170 32.889 31.700 0.032 0.000 1.006 72 A N 2.107 124.948 122.820 0.036 0.000 1.929 72 A HA -0.261 4.058 4.320 -0.001 0.000 0.221 72 A C 2.020 179.611 177.584 0.013 0.000 1.211 72 A CA 2.374 54.428 52.037 0.029 0.000 0.657 72 A CB -1.766 17.258 19.000 0.041 0.000 0.827 72 A HN 0.576 nan 8.150 nan 0.000 0.462 73 L N -0.537 120.694 121.223 0.013 0.000 2.046 73 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 73 L C 2.293 179.164 176.870 0.002 0.000 1.077 73 L CA 1.807 56.650 54.840 0.005 0.000 0.747 73 L CB -0.408 41.655 42.059 0.007 0.000 0.896 73 L HN 0.445 nan 8.230 nan 0.000 0.432 74 L N -0.863 120.364 121.223 0.007 0.000 2.109 74 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 74 L C 2.524 179.397 176.870 0.005 0.000 1.086 74 L CA 1.423 56.267 54.840 0.007 0.000 0.760 74 L CB -0.516 41.550 42.059 0.012 0.000 0.910 74 L HN 0.422 nan 8.230 nan 0.000 0.437 75 E N 0.621 120.824 120.200 0.004 0.000 2.072 75 E HA -0.259 4.090 4.350 -0.001 0.000 0.191 75 E C 2.203 178.796 176.600 -0.012 0.000 0.985 75 E CA 0.950 57.349 56.400 -0.001 0.000 0.801 75 E CB 0.034 29.734 29.700 0.000 0.000 0.750 75 E HN 0.256 nan 8.360 nan 0.000 0.452 76 L N 1.492 122.705 121.223 -0.017 0.000 2.046 76 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 76 L C 1.873 178.716 176.870 -0.045 0.000 1.077 76 L CA 1.856 56.675 54.840 -0.035 0.000 0.747 76 L CB -0.343 41.695 42.059 -0.035 0.000 0.896 76 L HN 0.143 nan 8.230 nan 0.000 0.432 77 E N -0.588 119.597 120.200 -0.026 0.000 2.085 77 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 77 E C 2.071 178.662 176.600 -0.016 0.000 0.994 77 E CA 1.555 57.945 56.400 -0.017 0.000 0.801 77 E CB -0.126 29.575 29.700 0.001 0.000 0.743 77 E HN 0.638 nan 8.360 nan 0.000 0.453 78 E N 1.051 121.245 120.200 -0.009 0.000 2.072 78 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 78 E C 1.862 178.440 176.600 -0.038 0.000 0.985 78 E CA 1.020 57.418 56.400 -0.003 0.000 0.801 78 E CB 0.169 29.875 29.700 0.011 0.000 0.750 78 E HN 0.082 nan 8.360 nan 0.000 0.452 79 K N 0.307 120.677 120.400 -0.050 0.000 2.032 79 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 79 K C 2.278 178.800 176.600 -0.130 0.000 1.048 79 K CA 1.388 57.631 56.287 -0.073 0.000 0.927 79 K CB -0.156 32.306 32.500 -0.063 0.000 0.712 79 K HN 0.191 nan 8.250 nan 0.000 0.441 80 L N 0.404 121.537 121.223 -0.150 0.000 2.046 80 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 80 L C 2.642 179.319 176.870 -0.322 0.000 1.077 80 L CA 1.197 55.895 54.840 -0.237 0.000 0.747 80 L CB -0.715 41.205 42.059 -0.232 0.000 0.896 80 L HN 0.239 nan 8.230 nan 0.000 0.432 81 A N 0.074 122.765 122.820 -0.216 0.000 1.877 81 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 81 A C 2.272 179.423 177.584 -0.722 0.000 1.186 81 A CA 1.691 53.569 52.037 -0.265 0.000 0.620 81 A CB -0.343 18.660 19.000 0.004 0.000 0.822 81 A HN 0.168 nan 8.150 nan 0.000 0.443 82 K N 0.072 120.232 120.400 -0.400 0.000 2.148 82 K HA 0.091 4.410 4.320 -0.001 0.000 0.204 82 K C 2.042 178.509 176.600 -0.222 0.000 1.050 82 K CA 1.250 57.399 56.287 -0.231 0.000 0.942 82 K CB -0.584 31.895 32.500 -0.034 0.000 0.724 82 K HN 0.429 nan 8.250 nan 0.000 0.446 83 A N 0.194 122.858 122.820 -0.260 0.000 1.969 83 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 83 A C 2.003 179.383 177.584 -0.340 0.000 1.169 83 A CA 1.173 53.064 52.037 -0.243 0.000 0.635 83 A CB -0.447 18.424 19.000 -0.214 0.000 0.810 83 A HN 0.208 nan 8.150 nan 0.000 0.445 84 L N -1.979 118.954 121.223 -0.484 0.000 2.162 84 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 84 L C 2.345 179.151 176.870 -0.106 0.000 1.086 84 L CA 0.937 55.456 54.840 -0.534 0.000 0.778 84 L CB -0.731 40.596 42.059 -1.220 0.000 0.928 84 L HN 0.510 nan 8.230 nan 0.000 0.446 85 H N -0.555 118.515 119.070 -0.001 0.000 2.422 85 H HA -0.244 4.311 4.556 -0.001 0.000 0.298 85 H C 2.257 177.579 175.328 -0.010 0.000 1.098 85 H CA 1.300 57.400 56.048 0.086 0.000 1.315 85 H CB 0.164 29.974 29.762 0.080 0.000 1.382 85 H HN 0.384 nan 8.280 nan 0.000 0.523 86 Q N 0.642 120.455 119.800 0.022 0.000 2.224 86 Q HA -0.139 4.201 4.340 -0.001 0.000 0.203 86 Q C 1.197 177.104 176.000 -0.156 0.000 0.970 86 Q CA 0.872 56.634 55.803 -0.068 0.000 0.865 86 Q CB 0.381 29.055 28.738 -0.108 0.000 0.922 86 Q HN 0.425 nan 8.270 nan 0.000 0.445 87 Q N -0.756 118.901 119.800 -0.238 0.000 2.280 87 Q HA 0.158 4.497 4.340 -0.001 0.000 0.202 87 Q C 0.597 176.495 176.000 -0.170 0.000 0.903 87 Q CA 0.705 56.279 55.803 -0.381 0.000 0.948 87 Q CB 1.012 29.191 28.738 -0.931 0.000 1.058 87 Q HN 0.576 nan 8.270 nan 0.000 0.493 88 G N 0.775 109.540 108.800 -0.058 0.000 2.136 88 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 88 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 88 G C -0.287 174.584 174.900 -0.049 0.000 0.989 88 G CA -0.363 44.692 45.100 -0.074 0.000 0.682 88 G HN 0.269 nan 8.290 nan 0.000 0.522 89 F N 0.082 120.060 119.950 0.046 0.000 2.396 89 F HA 0.542 5.068 4.527 -0.001 0.000 0.343 89 F C 0.878 176.902 175.800 0.373 0.000 1.104 89 F CA -0.563 57.569 58.000 0.220 0.000 1.161 89 F CB 1.736 40.862 39.000 0.210 0.000 1.146 89 F HN -0.036 nan 8.300 nan 0.000 0.522 90 V N 4.189 124.378 119.914 0.458 0.000 2.383 90 V HA 0.195 4.314 4.120 -0.001 0.000 0.275 90 V C -0.024 176.195 176.094 0.208 0.000 1.036 90 V CA -0.769 61.718 62.300 0.312 0.000 0.889 90 V CB 1.187 33.168 31.823 0.264 0.000 0.985 90 V HN 0.683 nan 8.190 nan 0.000 0.459 91 Q N 3.492 123.280 119.800 -0.021 0.000 2.288 91 Q HA 0.582 4.921 4.340 -0.001 0.000 0.254 91 Q C -0.625 175.222 176.000 -0.255 0.000 0.932 91 Q CA -0.355 55.113 55.803 -0.558 0.000 0.902 91 Q CB 1.706 30.135 28.738 -0.515 0.000 1.203 91 Q HN 0.780 nan 8.270 nan 0.000 0.415 92 V N 0.827 120.572 119.914 -0.282 0.000 3.074 92 V HA 0.828 4.948 4.120 -0.001 0.000 0.314 92 V C -1.210 174.794 176.094 -0.150 0.000 1.117 92 V CA -0.897 61.317 62.300 -0.143 0.000 1.014 92 V CB 1.926 33.694 31.823 -0.091 0.000 1.057 92 V HN 0.530 nan 8.190 nan 0.000 0.438 93 V N 2.915 122.768 119.914 -0.101 0.000 2.482 93 V HA 0.810 4.929 4.120 -0.001 0.000 0.295 93 V C -0.032 176.018 176.094 -0.074 0.000 1.026 93 V CA 0.787 63.034 62.300 -0.088 0.000 0.856 93 V CB 1.707 33.488 31.823 -0.070 0.000 1.001 93 V HN 1.533 nan 8.190 nan 0.000 0.424 94 T N 5.111 119.619 114.554 -0.077 0.000 2.942 94 T HA 0.736 5.085 4.350 -0.001 0.000 0.289 94 T C -2.781 171.885 174.700 -0.056 0.000 1.044 94 T CA -2.006 60.052 62.100 -0.070 0.000 1.023 94 T CB 1.810 70.624 68.868 -0.091 0.000 1.123 94 T HN 0.607 nan 8.240 nan 0.000 0.512 95 P HA 0.141 nan 4.420 nan 0.000 0.268 95 P C 0.982 178.260 177.300 -0.036 0.000 1.205 95 P CA -0.221 62.856 63.100 -0.038 0.000 0.771 95 P CB 0.678 32.358 31.700 -0.033 0.000 0.858 96 T N -0.942 113.596 114.554 -0.027 0.000 3.088 96 T HA 0.147 4.496 4.350 -0.001 0.000 0.259 96 T C 0.950 175.623 174.700 -0.044 0.000 1.122 96 T CA 0.278 62.374 62.100 -0.006 0.000 1.095 96 T CB -0.263 68.630 68.868 0.042 0.000 0.930 96 T HN 0.291 nan 8.240 nan 0.000 0.508 97 I N 3.095 123.631 120.570 -0.058 0.000 2.321 97 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 97 I C -0.073 176.016 176.117 -0.046 0.000 0.998 97 I CA -1.346 59.912 61.300 -0.070 0.000 1.227 97 I CB 1.306 39.267 38.000 -0.065 0.000 1.368 97 I HN 0.294 nan 8.210 nan 0.000 0.466 98 I N 2.399 122.938 120.570 -0.053 0.000 2.846 98 I HA 0.624 4.793 4.170 -0.001 0.000 0.307 98 I C 0.350 176.462 176.117 -0.009 0.000 1.053 98 I CA -0.609 60.677 61.300 -0.023 0.000 1.050 98 I CB 2.137 40.125 38.000 -0.019 0.000 1.239 98 I HN 0.513 nan 8.210 nan 0.000 0.439 99 T N -0.143 114.431 114.554 0.033 0.000 2.828 99 T HA 0.199 4.549 4.350 -0.001 0.000 0.290 99 T C 0.808 175.557 174.700 0.082 0.000 1.019 99 T CA -0.394 61.743 62.100 0.061 0.000 1.031 99 T CB 1.463 70.369 68.868 0.063 0.000 1.001 99 T HN 0.907 nan 8.240 nan 0.000 0.531 100 K N 0.388 120.875 120.400 0.144 0.000 2.148 100 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 100 K C 2.368 179.083 176.600 0.191 0.000 1.050 100 K CA 1.235 57.645 56.287 0.205 0.000 0.942 100 K CB -0.399 32.237 32.500 0.227 0.000 0.724 100 K HN 0.639 nan 8.250 nan 0.000 0.446 101 S N 0.892 116.669 115.700 0.128 0.000 2.348 101 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 101 S C 2.094 176.737 174.600 0.072 0.000 1.033 101 S CA 1.249 59.498 58.200 0.081 0.000 1.010 101 S CB -0.396 62.815 63.200 0.019 0.000 0.891 101 S HN 0.514 nan 8.310 nan 0.000 0.442 102 A N 2.132 125.015 122.820 0.105 0.000 1.873 102 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 102 A C 2.125 179.875 177.584 0.276 0.000 1.193 102 A CA 1.487 53.659 52.037 0.226 0.000 0.629 102 A CB -0.936 18.201 19.000 0.228 0.000 0.826 102 A HN 0.417 nan 8.150 nan 0.000 0.447 103 L N -0.552 120.785 121.223 0.191 0.000 2.083 103 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 103 L C 2.756 179.854 176.870 0.379 0.000 1.083 103 L CA 2.376 57.345 54.840 0.215 0.000 0.752 103 L CB -1.423 40.645 42.059 0.014 0.000 0.899 103 L HN 0.444 nan 8.230 nan 0.000 0.433 104 A N -0.179 122.880 122.820 0.398 0.000 1.902 104 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 104 A C 2.143 179.832 177.584 0.175 0.000 1.181 104 A CA 1.478 53.729 52.037 0.357 0.000 0.623 104 A CB -0.419 18.758 19.000 0.295 0.000 0.818 104 A HN 0.448 nan 8.150 nan 0.000 0.443 105 K N -0.620 119.821 120.400 0.068 0.000 2.519 105 K HA 0.002 4.322 4.320 -0.001 0.000 0.196 105 K C 0.562 177.285 176.600 0.205 0.000 1.041 105 K CA 0.535 56.761 56.287 -0.102 0.000 0.954 105 K CB -0.130 31.923 32.500 -0.745 0.000 0.774 105 K HN 0.371 nan 8.250 nan 0.000 0.480 106 M N 0.892 120.681 119.600 0.315 0.000 2.631 106 M HA 0.037 4.516 4.480 -0.001 0.000 0.241 106 M C -0.238 176.216 176.300 0.257 0.000 1.255 106 M CA 0.374 55.871 55.300 0.329 0.000 0.983 106 M CB -0.537 32.239 32.600 0.294 0.000 1.580 106 M HN -0.042 nan 8.290 nan 0.000 0.464 107 T N 1.620 116.305 114.554 0.218 0.000 1.190 107 T HA -0.147 4.202 4.350 -0.001 0.000 0.698 107 T C -0.329 174.450 174.700 0.131 0.000 0.975 107 T CA 0.900 63.103 62.100 0.171 0.000 3.698 107 T CB -0.651 68.367 68.868 0.250 0.000 2.099 107 T HN 0.682 nan 8.240 nan 0.000 0.381 108 I N 1.213 121.823 120.570 0.066 0.000 2.084 108 I HA 0.612 4.781 4.170 -0.001 0.000 0.312 108 I C 0.391 176.332 176.117 -0.293 0.000 2.672 108 I CA 0.197 61.479 61.300 -0.031 0.000 1.010 108 I CB 0.785 38.853 38.000 0.113 0.000 1.990 108 I HN 0.963 nan 8.210 nan 0.000 0.658 109 G N 0.865 109.186 108.800 -0.798 0.000 2.451 109 G HA2 0.004 3.963 3.960 -0.001 0.000 0.083 109 G HA3 0.004 3.963 3.960 -0.001 0.000 0.083 109 G C -0.422 173.918 174.900 -0.933 0.000 1.107 109 G CA 0.196 44.577 45.100 -1.198 0.000 1.117 109 G HN 0.584 nan 8.290 nan 0.000 0.454 110 E N 0.716 120.679 120.200 -0.395 0.000 2.481 110 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 110 E C 1.330 177.861 176.600 -0.116 0.000 1.047 110 E CA 0.672 56.968 56.400 -0.173 0.000 0.867 110 E CB 0.084 29.734 29.700 -0.084 0.000 0.858 110 E HN 0.425 nan 8.360 nan 0.000 0.513 111 D N 0.402 120.718 120.400 -0.140 0.000 2.106 111 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 111 D C 0.852 177.174 176.300 0.037 0.000 0.988 111 D CA 1.423 55.396 54.000 -0.045 0.000 0.845 111 D CB -0.173 40.600 40.800 -0.045 0.000 0.990 111 D HN 0.101 nan 8.370 nan 0.000 0.448 112 H N 0.423 119.457 119.070 -0.060 0.000 2.525 112 H HA 0.196 4.752 4.556 -0.001 0.000 0.339 112 H C -1.864 173.492 175.328 0.047 0.000 1.109 112 H CA -2.151 53.902 56.048 0.008 0.000 1.352 112 H CB 1.491 31.278 29.762 0.042 0.000 1.461 112 H HN -0.101 nan 8.280 nan 0.000 0.533 113 P HA -0.104 nan 4.420 nan 0.000 0.239 113 P C 1.559 178.768 177.300 -0.152 0.000 1.184 113 P CA 0.406 63.375 63.100 -0.219 0.000 0.760 113 P CB 0.231 31.799 31.700 -0.221 0.000 0.884 114 L N -1.228 119.872 121.223 -0.205 0.000 2.129 114 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 114 L C 2.108 179.132 176.870 0.256 0.000 1.087 114 L CA 1.535 56.431 54.840 0.094 0.000 0.757 114 L CB -0.595 41.684 42.059 0.367 0.000 0.896 114 L HN -0.119 nan 8.230 nan 0.000 0.434 115 F N -0.223 119.799 119.950 0.121 0.000 2.365 115 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 115 F C 2.780 178.798 175.800 0.364 0.000 1.090 115 F CA 1.267 59.466 58.000 0.332 0.000 1.408 115 F CB -0.520 38.700 39.000 0.368 0.000 1.060 115 F HN 0.269 nan 8.300 nan 0.000 0.534 116 S N -1.566 114.329 115.700 0.325 0.000 2.535 116 S HA 0.019 4.489 4.470 -0.001 0.000 0.214 116 S C 1.300 175.935 174.600 0.058 0.000 0.980 116 S CA -0.138 58.183 58.200 0.203 0.000 0.907 116 S CB -0.240 63.031 63.200 0.117 0.000 0.790 116 S HN 0.479 nan 8.310 nan 0.000 0.510 117 Q N 0.493 120.293 119.800 0.000 0.000 2.319 117 Q HA 0.366 4.705 4.340 -0.001 0.000 0.202 117 Q C -0.213 175.676 176.000 -0.184 0.000 0.896 117 Q CA -0.001 55.747 55.803 -0.092 0.000 0.942 117 Q CB 0.612 29.308 28.738 -0.071 0.000 1.083 117 Q HN 0.350 nan 8.270 nan 0.000 0.510 118 V N 0.927 120.714 119.914 -0.212 0.000 2.612 118 V HA 0.222 4.341 4.120 -0.001 0.000 0.301 118 V C -0.609 175.218 176.094 -0.444 0.000 1.046 118 V CA -0.590 61.475 62.300 -0.391 0.000 0.946 118 V CB 1.057 32.510 31.823 -0.616 0.000 1.003 118 V HN 0.092 nan 8.190 nan 0.000 0.459 119 F N 3.614 123.408 119.950 -0.260 0.000 2.405 119 F HA 0.329 4.855 4.527 -0.001 0.000 0.358 119 F C 0.006 175.651 175.800 -0.258 0.000 1.151 119 F CA -0.541 57.361 58.000 -0.163 0.000 1.161 119 F CB 0.177 39.104 39.000 -0.122 0.000 1.245 119 F HN 0.434 nan 8.300 nan 0.000 0.545 120 W N 4.685 126.051 121.300 0.110 0.000 2.272 120 W HA 0.312 4.973 4.660 0.002 0.000 0.318 120 W C 0.620 177.148 176.519 0.015 0.000 1.255 120 W CA -0.694 56.663 57.345 0.019 0.000 1.200 120 W CB 0.535 29.986 29.460 -0.014 0.000 1.170 120 W HN 0.315 nan 8.180 nan 0.000 0.549 121 L N 2.332 123.679 121.223 0.208 0.000 2.416 121 L HA 0.071 4.411 4.340 -0.001 0.000 0.216 121 L C 0.427 177.361 176.870 0.106 0.000 1.098 121 L CA 1.220 56.118 54.840 0.096 0.000 0.840 121 L CB -0.842 41.229 42.059 0.019 0.000 0.981 121 L HN 0.559 nan 8.230 nan 0.000 0.462 122 D N -4.345 116.151 120.400 0.160 0.000 3.213 122 D HA 0.106 4.745 4.640 -0.001 0.000 0.357 122 D C 0.966 177.306 176.300 0.068 0.000 1.446 122 D CA 0.114 54.167 54.000 0.088 0.000 0.893 122 D CB -0.145 40.685 40.800 0.051 0.000 1.466 122 D HN -0.221 nan 8.370 nan 0.000 0.541 123 G N -0.834 107.960 108.800 -0.011 0.000 2.534 123 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.217 123 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.217 123 G C 0.863 175.724 174.900 -0.065 0.000 1.128 123 G CA 0.421 45.461 45.100 -0.100 0.000 0.784 123 G HN 0.351 nan 8.290 nan 0.000 0.542 124 K N -0.610 119.820 120.400 0.050 0.000 2.447 124 K HA 0.219 4.538 4.320 -0.001 0.000 0.205 124 K C -0.255 176.452 176.600 0.178 0.000 1.059 124 K CA 0.041 56.386 56.287 0.098 0.000 1.065 124 K CB 0.979 33.511 32.500 0.053 0.000 0.885 124 K HN 0.113 nan 8.250 nan 0.000 0.545 125 K N 0.751 121.295 120.400 0.240 0.000 2.527 125 K HA 0.417 4.736 4.320 -0.001 0.000 0.260 125 K C -0.928 175.760 176.600 0.148 0.000 0.937 125 K CA -0.845 55.538 56.287 0.159 0.000 0.826 125 K CB 2.328 34.868 32.500 0.067 0.000 1.359 125 K HN 0.132 nan 8.250 nan 0.000 0.434 126 C N -0.736 118.510 119.300 -0.089 0.000 3.291 126 C HA 0.609 5.069 4.460 -0.001 0.000 0.316 126 C C -0.584 174.272 174.990 -0.225 0.000 1.391 126 C CA -1.307 57.548 59.018 -0.272 0.000 1.394 126 C CB 0.009 27.233 27.740 -0.860 0.000 1.744 126 C HN 0.802 nan 8.230 nan 0.000 0.461 127 L N 2.625 123.714 121.223 -0.223 0.000 2.380 127 L HA 0.377 4.716 4.340 -0.001 0.000 0.273 127 L C 1.191 178.010 176.870 -0.085 0.000 1.138 127 L CA -0.169 54.549 54.840 -0.202 0.000 0.832 127 L CB 0.488 42.298 42.059 -0.415 0.000 1.124 127 L HN 0.897 nan 8.230 nan 0.000 0.454 128 R N 4.230 124.721 120.500 -0.013 0.000 2.522 128 R HA 0.102 4.441 4.340 -0.001 0.000 0.284 128 R C -2.177 174.154 176.300 0.051 0.000 1.032 128 R CA -1.058 55.039 56.100 -0.006 0.000 1.049 128 R CB 0.298 30.589 30.300 -0.015 0.000 0.956 128 R HN 0.379 nan 8.270 nan 0.000 0.422 129 P HA 0.027 nan 4.420 nan 0.000 0.252 129 P C 0.018 177.395 177.300 0.128 0.000 1.218 129 P CA 0.689 63.854 63.100 0.108 0.000 0.807 129 P CB 0.439 32.184 31.700 0.075 0.000 1.072 130 M N -2.884 116.742 119.600 0.043 0.000 2.773 130 M HA 0.314 4.793 4.480 -0.001 0.000 0.270 130 M C -0.797 175.472 176.300 -0.051 0.000 1.238 130 M CA -0.816 54.498 55.300 0.024 0.000 0.832 130 M CB 1.570 34.188 32.600 0.030 0.000 1.672 130 M HN -0.386 nan 8.290 nan 0.000 0.480 131 L N 0.875 122.047 121.223 -0.084 0.000 2.567 131 L HA 0.262 4.602 4.340 -0.001 0.000 0.225 131 L C 2.512 179.231 176.870 -0.252 0.000 1.119 131 L CA 0.796 55.550 54.840 -0.143 0.000 0.871 131 L CB -0.422 41.563 42.059 -0.122 0.000 1.036 131 L HN 1.001 nan 8.230 nan 0.000 0.459 132 A N 1.893 124.544 122.820 -0.281 0.000 1.873 132 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 132 A C 0.090 177.326 177.584 -0.582 0.000 1.193 132 A CA 1.941 53.688 52.037 -0.483 0.000 0.629 132 A CB -1.830 16.933 19.000 -0.395 0.000 0.826 132 A HN 0.278 nan 8.150 nan 0.000 0.447 133 P HA -0.182 nan 4.420 nan 0.000 0.215 133 P C 0.637 177.618 177.300 -0.532 0.000 1.153 133 P CA 1.525 64.304 63.100 -0.535 0.000 0.853 133 P CB -0.316 31.353 31.700 -0.052 0.000 0.788 134 N N -0.066 118.435 118.700 -0.332 0.000 2.142 134 N HA -0.044 4.695 4.740 -0.001 0.000 0.186 134 N C 2.048 177.335 175.510 -0.372 0.000 1.023 134 N CA 0.904 53.796 53.050 -0.263 0.000 0.852 134 N CB -0.960 37.419 38.487 -0.180 0.000 0.998 134 N HN 0.222 nan 8.380 nan 0.000 0.424 135 L N -0.553 120.357 121.223 -0.522 0.000 2.093 135 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 135 L C 2.066 178.306 176.870 -1.050 0.000 1.085 135 L CA 0.933 55.348 54.840 -0.708 0.000 0.755 135 L CB -0.529 41.062 42.059 -0.780 0.000 0.904 135 L HN 0.078 nan 8.230 nan 0.000 0.435 136 Y N 0.975 120.531 120.300 -1.239 0.000 2.165 136 Y HA -0.277 4.273 4.550 -0.001 0.000 0.286 136 Y C 2.868 178.410 175.900 -0.597 0.000 1.155 136 Y CA 1.822 59.173 58.100 -1.248 0.000 1.164 136 Y CB -0.878 36.502 38.460 -1.801 0.000 0.978 136 Y HN 0.157 nan 8.280 nan 0.000 0.513 137 T N 0.223 114.602 114.554 -0.291 0.000 2.777 137 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 137 T C 2.179 176.857 174.700 -0.037 0.000 1.040 137 T CA 1.235 63.317 62.100 -0.030 0.000 1.141 137 T CB -0.462 68.410 68.868 0.006 0.000 0.868 137 T HN 0.223 nan 8.240 nan 0.000 0.444 138 L N -0.761 120.383 121.223 -0.132 0.000 2.093 138 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 138 L C 2.602 179.505 176.870 0.056 0.000 1.085 138 L CA 1.140 55.936 54.840 -0.074 0.000 0.755 138 L CB -0.494 41.499 42.059 -0.111 0.000 0.904 138 L HN 0.357 nan 8.230 nan 0.000 0.435 139 W N 0.388 121.633 121.300 -0.093 0.000 2.317 139 W HA -0.196 4.464 4.660 -0.001 0.000 0.318 139 W C 2.853 179.357 176.519 -0.026 0.000 1.227 139 W CA 0.789 58.094 57.345 -0.067 0.000 1.269 139 W CB -1.030 28.375 29.460 -0.090 0.000 1.155 139 W HN 0.116 nan 8.180 nan 0.000 0.484 140 R N 0.648 121.313 120.500 0.274 0.000 2.112 140 R HA -0.190 4.149 4.340 -0.001 0.000 0.242 140 R C 1.825 178.186 176.300 0.102 0.000 1.137 140 R CA 1.939 58.154 56.100 0.190 0.000 0.944 140 R CB -0.657 29.755 30.300 0.187 0.000 0.857 140 R HN 0.156 nan 8.270 nan 0.000 0.435 141 E N 0.558 120.787 120.200 0.048 0.000 2.077 141 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 141 E C 2.212 178.752 176.600 -0.100 0.000 0.989 141 E CA 0.946 57.331 56.400 -0.025 0.000 0.800 141 E CB -0.328 29.337 29.700 -0.058 0.000 0.746 141 E HN 0.377 nan 8.360 nan 0.000 0.452 142 L N 1.053 122.194 121.223 -0.137 0.000 2.156 142 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 142 L C 2.484 179.278 176.870 -0.126 0.000 1.095 142 L CA 0.679 55.340 54.840 -0.298 0.000 0.770 142 L CB -0.308 41.533 42.059 -0.363 0.000 0.914 142 L HN 0.056 nan 8.230 nan 0.000 0.439 143 E N 1.204 121.406 120.200 0.004 0.000 2.267 143 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 143 E C 1.998 178.628 176.600 0.049 0.000 0.998 143 E CA 1.134 57.568 56.400 0.056 0.000 0.830 143 E CB 0.153 29.908 29.700 0.092 0.000 0.751 143 E HN 0.449 nan 8.360 nan 0.000 0.491 144 R N -0.838 119.671 120.500 0.013 0.000 2.276 144 R HA 0.158 4.497 4.340 -0.001 0.000 0.196 144 R C 2.004 178.306 176.300 0.003 0.000 0.961 144 R CA 0.260 56.370 56.100 0.017 0.000 1.024 144 R CB 0.341 30.647 30.300 0.011 0.000 0.940 144 R HN 0.148 nan 8.270 nan 0.000 0.480 145 L N -1.874 119.320 121.223 -0.050 0.000 2.685 145 L HA 0.263 4.602 4.340 -0.001 0.000 0.235 145 L C -0.169 176.815 176.870 0.190 0.000 1.070 145 L CA -0.221 54.597 54.840 -0.036 0.000 0.888 145 L CB 0.354 42.261 42.059 -0.253 0.000 1.203 145 L HN 0.054 nan 8.230 nan 0.000 0.499 146 W N 0.702 122.017 121.300 0.024 0.000 2.819 146 W HA 0.372 5.031 4.660 -0.001 0.000 0.337 146 W C -0.550 175.975 176.519 0.009 0.000 1.077 146 W CA -1.790 55.563 57.345 0.014 0.000 1.226 146 W CB 0.745 30.212 29.460 0.010 0.000 1.419 146 W HN -0.205 nan 8.180 nan 0.000 0.502 147 D N 1.791 122.323 120.400 0.220 0.000 2.423 147 D HA 0.069 4.708 4.640 -0.001 0.000 0.238 147 D C 0.277 176.639 176.300 0.102 0.000 1.142 147 D CA 0.410 54.479 54.000 0.116 0.000 0.884 147 D CB 1.025 41.858 40.800 0.057 0.000 1.199 147 D HN 0.038 nan 8.370 nan 0.000 0.438 148 K N 1.919 122.361 120.400 0.070 0.000 2.098 148 K HA 0.363 4.682 4.320 -0.001 0.000 0.257 148 K C -1.997 174.614 176.600 0.019 0.000 0.999 148 K CA -1.392 54.921 56.287 0.043 0.000 0.924 148 K CB 0.342 32.861 32.500 0.030 0.000 1.028 148 K HN 0.333 nan 8.250 nan 0.000 0.466 149 P HA 0.174 nan 4.420 nan 0.000 0.276 149 P C -0.738 176.553 177.300 -0.015 0.000 1.230 149 P CA 0.033 63.125 63.100 -0.012 0.000 0.776 149 P CB 0.565 32.254 31.700 -0.018 0.000 0.888 150 I N 3.995 124.564 120.570 -0.002 0.000 2.315 150 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 150 I C 0.918 177.041 176.117 0.011 0.000 1.006 150 I CA -0.542 60.798 61.300 0.065 0.000 1.265 150 I CB 0.892 38.972 38.000 0.134 0.000 1.387 150 I HN 0.168 nan 8.210 nan 0.000 0.475 151 R N 7.844 128.321 120.500 -0.038 0.000 2.393 151 R HA 0.706 5.045 4.340 -0.001 0.000 0.315 151 R C -0.842 175.534 176.300 0.127 0.000 0.952 151 R CA -0.563 55.423 56.100 -0.190 0.000 0.842 151 R CB 1.891 31.635 30.300 -0.927 0.000 1.163 151 R HN 0.626 nan 8.270 nan 0.000 0.450 152 I N -0.407 120.419 120.570 0.426 0.000 2.994 152 I HA 0.764 4.933 4.170 -0.001 0.000 0.306 152 I C -1.188 175.338 176.117 0.682 0.000 1.195 152 I CA -1.238 60.377 61.300 0.526 0.000 1.001 152 I CB 2.324 40.526 38.000 0.336 0.000 1.244 152 I HN 0.535 nan 8.210 nan 0.000 0.437 153 F N 0.749 120.871 119.950 0.287 0.000 2.713 153 F HA 0.818 5.344 4.527 -0.001 0.000 0.311 153 F C -1.413 174.433 175.800 0.077 0.000 1.141 153 F CA -0.674 57.417 58.000 0.152 0.000 0.939 153 F CB 1.521 40.560 39.000 0.065 0.000 1.325 153 F HN 0.843 nan 8.300 nan 0.000 0.453 154 E N 1.517 121.729 120.200 0.019 0.000 2.356 154 E HA 0.679 5.028 4.350 -0.001 0.000 0.275 154 E C -2.062 174.564 176.600 0.043 0.000 0.904 154 E CA -0.847 55.478 56.400 -0.125 0.000 0.757 154 E CB 2.607 32.242 29.700 -0.109 0.000 1.232 154 E HN 0.774 nan 8.360 nan 0.000 0.442 155 I N 3.268 123.839 120.570 0.002 0.000 2.411 155 I HA 0.634 4.804 4.170 -0.001 0.000 0.284 155 I C -0.029 176.076 176.117 -0.020 0.000 1.012 155 I CA -0.489 60.835 61.300 0.040 0.000 1.119 155 I CB 1.757 39.801 38.000 0.073 0.000 1.261 155 I HN 0.593 nan 8.210 nan 0.000 0.448 156 G N 3.047 111.822 108.800 -0.041 0.000 2.677 156 G HA2 0.453 4.413 3.960 -0.001 0.000 0.291 156 G HA3 0.453 4.413 3.960 -0.001 0.000 0.291 156 G C -1.008 173.806 174.900 -0.143 0.000 1.435 156 G CA -0.509 44.545 45.100 -0.077 0.000 0.826 156 G HN 0.307 nan 8.290 nan 0.000 0.491 157 T N -0.054 114.391 114.554 -0.181 0.000 2.930 157 T HA 0.431 4.780 4.350 -0.001 0.000 0.306 157 T C -0.187 174.211 174.700 -0.504 0.000 1.045 157 T CA 0.264 62.141 62.100 -0.371 0.000 1.134 157 T CB 0.492 69.168 68.868 -0.319 0.000 0.961 157 T HN 0.600 nan 8.240 nan 0.000 0.545 158 C N 2.554 121.266 119.300 -0.980 0.000 2.898 158 C HA 0.685 5.145 4.460 -0.001 0.000 0.304 158 C C -1.243 172.930 174.990 -1.362 0.000 1.237 158 C CA -1.092 57.359 59.018 -0.945 0.000 1.529 158 C CB 0.937 28.178 27.740 -0.832 0.000 2.021 158 C HN 0.882 nan 8.230 nan 0.000 0.474 159 Y N 0.974 121.087 120.300 -0.311 0.000 2.425 159 Y HA 0.760 5.310 4.550 -0.001 0.000 0.344 159 Y C 0.153 176.215 175.900 0.270 0.000 0.969 159 Y CA -0.706 57.445 58.100 0.084 0.000 1.052 159 Y CB 1.144 39.743 38.460 0.232 0.000 1.215 159 Y HN 0.583 nan 8.280 nan 0.000 0.451 160 R N 2.532 123.354 120.500 0.537 0.000 2.564 160 R HA 0.369 4.709 4.340 -0.001 0.000 0.284 160 R C -0.618 175.755 176.300 0.121 0.000 1.031 160 R CA -0.808 55.437 56.100 0.242 0.000 0.904 160 R CB 1.237 31.701 30.300 0.274 0.000 1.199 160 R HN 0.870 nan 8.270 nan 0.000 0.443 161 K N 2.394 122.611 120.400 -0.305 0.000 2.437 161 K HA 0.166 4.486 4.320 -0.001 0.000 0.205 161 K C -0.800 175.809 176.600 0.015 0.000 1.026 161 K CA -0.250 55.854 56.287 -0.306 0.000 1.153 161 K CB 0.380 32.253 32.500 -1.044 0.000 0.863 161 K HN 0.630 nan 8.250 nan 0.000 0.502 162 E N 0.098 120.242 120.200 -0.094 0.000 2.288 162 E HA 0.263 4.612 4.350 -0.001 0.000 0.268 162 E C -1.282 174.738 176.600 -0.967 0.000 0.885 162 E CA -1.132 55.078 56.400 -0.316 0.000 0.767 162 E CB 1.801 31.384 29.700 -0.194 0.000 1.220 162 E HN -0.008 nan 8.360 nan 0.000 0.427 163 S N 1.103 116.323 115.700 -0.801 0.000 2.499 163 S HA 0.114 4.583 4.470 -0.001 0.000 0.279 163 S C -0.001 174.429 174.600 -0.283 0.000 1.219 163 S CA -0.228 57.578 58.200 -0.658 0.000 1.062 163 S CB 1.142 64.235 63.200 -0.179 0.000 0.978 163 S HN 0.591 nan 8.310 nan 0.000 0.489 164 Q N 3.343 123.014 119.800 -0.215 0.000 2.388 164 Q HA 0.357 4.696 4.340 -0.001 0.000 0.204 164 Q C 1.217 177.178 176.000 -0.065 0.000 0.946 164 Q CA 0.741 56.472 55.803 -0.119 0.000 0.880 164 Q CB -0.247 28.424 28.738 -0.112 0.000 0.997 164 Q HN 0.748 nan 8.270 nan 0.000 0.552 165 G N -0.855 107.916 108.800 -0.049 0.000 2.828 165 G HA2 0.496 4.456 3.960 -0.001 0.000 0.244 165 G HA3 0.496 4.456 3.960 -0.001 0.000 0.244 165 G C 0.227 175.135 174.900 0.013 0.000 1.365 165 G CA -0.168 44.923 45.100 -0.015 0.000 1.041 165 G HN 0.213 nan 8.290 nan 0.000 0.560 166 A N -1.237 121.601 122.820 0.030 0.000 2.121 166 A HA 0.128 4.448 4.320 -0.001 0.000 0.218 166 A C 1.365 178.998 177.584 0.082 0.000 1.154 166 A CA 1.494 53.564 52.037 0.056 0.000 0.679 166 A CB -0.610 18.424 19.000 0.057 0.000 0.795 166 A HN 0.687 nan 8.150 nan 0.000 0.458 167 Q N -1.008 118.834 119.800 0.071 0.000 2.235 167 Q HA 0.590 4.929 4.340 -0.001 0.000 0.256 167 Q C -0.807 175.272 176.000 0.133 0.000 0.951 167 Q CA -0.678 55.179 55.803 0.091 0.000 0.890 167 Q CB 1.176 29.948 28.738 0.056 0.000 1.279 167 Q HN 0.540 nan 8.270 nan 0.000 0.444 168 H N 2.108 121.180 119.070 0.004 0.000 3.235 168 H HA 0.332 4.887 4.556 -0.001 0.000 0.324 168 H C -1.889 173.454 175.328 0.026 0.000 1.059 168 H CA -0.571 55.474 56.048 -0.006 0.000 1.497 168 H CB 0.952 30.720 29.762 0.010 0.000 1.986 168 H HN 0.698 nan 8.280 nan 0.000 0.444 169 L N 4.562 125.849 121.223 0.107 0.000 2.329 169 L HA 0.274 4.613 4.340 -0.001 0.000 0.279 169 L C 0.959 177.912 176.870 0.138 0.000 1.014 169 L CA -0.831 54.030 54.840 0.035 0.000 0.814 169 L CB 1.653 43.785 42.059 0.122 0.000 1.257 169 L HN 0.683 nan 8.230 nan 0.000 0.424 170 N N 0.977 119.718 118.700 0.069 0.000 2.376 170 N HA -0.014 4.725 4.740 -0.001 0.000 0.177 170 N C -0.245 175.460 175.510 0.326 0.000 1.024 170 N CA 0.821 54.058 53.050 0.312 0.000 0.893 170 N CB 0.499 39.182 38.487 0.328 0.000 0.980 170 N HN 0.623 nan 8.380 nan 0.000 0.439 171 E N 0.362 120.648 120.200 0.142 0.000 2.145 171 E HA 0.283 4.632 4.350 -0.001 0.000 0.262 171 E C -1.138 175.463 176.600 0.000 0.000 0.883 171 E CA -0.521 55.796 56.400 -0.138 0.000 0.748 171 E CB 1.021 30.651 29.700 -0.117 0.000 1.140 171 E HN 0.060 nan 8.360 nan 0.000 0.417 172 F N -1.205 118.612 119.950 -0.222 0.000 2.599 172 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 172 F C -0.397 175.317 175.800 -0.142 0.000 1.076 172 F CA -1.221 56.702 58.000 -0.129 0.000 0.937 172 F CB 1.073 40.033 39.000 -0.066 0.000 1.282 172 F HN -0.071 nan 8.300 nan 0.000 0.460 173 T N 4.366 118.941 114.554 0.035 0.000 2.744 173 T HA 0.521 4.871 4.350 -0.001 0.000 0.291 173 T C -0.177 174.568 174.700 0.076 0.000 0.957 173 T CA -0.513 61.571 62.100 -0.027 0.000 1.002 173 T CB 0.772 69.635 68.868 -0.008 0.000 0.919 173 T HN 0.415 nan 8.240 nan 0.000 0.468 174 M N 3.351 122.969 119.600 0.029 0.000 2.508 174 M HA 0.525 5.004 4.480 -0.001 0.000 0.327 174 M C -0.895 175.458 176.300 0.088 0.000 1.160 174 M CA -1.364 53.998 55.300 0.103 0.000 0.980 174 M CB 1.681 34.338 32.600 0.096 0.000 1.693 174 M HN 0.407 nan 8.290 nan 0.000 0.452 175 L N 3.902 125.213 121.223 0.148 0.000 2.342 175 L HA 0.527 4.866 4.340 -0.001 0.000 0.276 175 L C -1.544 175.459 176.870 0.222 0.000 0.997 175 L CA -0.205 54.728 54.840 0.155 0.000 0.838 175 L CB 0.751 42.851 42.059 0.069 0.000 1.224 175 L HN 0.636 nan 8.230 nan 0.000 0.416 176 N N 5.184 123.990 118.700 0.175 0.000 2.443 176 N HA 0.680 5.419 4.740 -0.001 0.000 0.269 176 N C -1.163 174.469 175.510 0.203 0.000 0.985 176 N CA -0.406 52.734 53.050 0.149 0.000 0.921 176 N CB 1.620 40.128 38.487 0.034 0.000 1.195 176 N HN 0.685 nan 8.380 nan 0.000 0.492 177 L N 0.055 121.400 121.223 0.204 0.000 2.342 177 L HA 0.936 5.275 4.340 -0.001 0.000 0.271 177 L C -0.283 176.798 176.870 0.352 0.000 1.008 177 L CA -0.713 54.275 54.840 0.247 0.000 0.818 177 L CB 2.047 44.023 42.059 -0.137 0.000 1.296 177 L HN 0.488 nan 8.230 nan 0.000 0.427 178 T N -1.296 113.587 114.554 0.550 0.000 2.841 178 T HA 0.570 4.919 4.350 -0.001 0.000 0.296 178 T C -1.117 173.886 174.700 0.504 0.000 1.166 178 T CA -0.688 61.727 62.100 0.526 0.000 1.007 178 T CB 2.144 71.372 68.868 0.599 0.000 1.253 178 T HN 0.945 nan 8.240 nan 0.000 0.511 179 E N 0.888 121.275 120.200 0.311 0.000 2.281 179 E HA 0.501 4.850 4.350 -0.001 0.000 0.266 179 E C -1.880 174.687 176.600 -0.055 0.000 0.893 179 E CA -0.892 55.578 56.400 0.115 0.000 0.798 179 E CB 1.622 31.405 29.700 0.139 0.000 1.245 179 E HN 0.593 nan 8.360 nan 0.000 0.410 180 L N 4.550 125.626 121.223 -0.244 0.000 2.264 180 L HA 0.631 4.970 4.340 -0.001 0.000 0.289 180 L C 0.723 177.505 176.870 -0.146 0.000 1.044 180 L CA 1.065 55.663 54.840 -0.404 0.000 0.807 180 L CB 1.098 42.739 42.059 -0.696 0.000 1.192 180 L HN 0.816 nan 8.230 nan 0.000 0.425 181 G N 1.908 110.667 108.800 -0.068 0.000 2.154 181 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.186 181 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.186 181 G C 0.317 175.221 174.900 0.007 0.000 1.000 181 G CA -0.018 45.075 45.100 -0.012 0.000 0.664 181 G HN 0.724 nan 8.290 nan 0.000 0.513 182 T N 3.988 118.551 114.554 0.014 0.000 2.867 182 T HA 0.417 4.766 4.350 -0.001 0.000 0.297 182 T C -1.706 173.004 174.700 0.017 0.000 0.989 182 T CA 0.115 62.230 62.100 0.026 0.000 1.159 182 T CB 1.359 70.251 68.868 0.039 0.000 0.928 182 T HN 0.292 nan 8.240 nan 0.000 0.538 183 P HA 0.113 nan 4.420 nan 0.000 0.267 183 P C 1.206 178.513 177.300 0.011 0.000 1.205 183 P CA -0.274 62.836 63.100 0.018 0.000 0.765 183 P CB 0.729 32.442 31.700 0.021 0.000 0.828 184 L N 2.521 123.746 121.223 0.005 0.000 2.054 184 L HA -0.299 4.040 4.340 -0.001 0.000 0.220 184 L C 2.007 178.880 176.870 0.004 0.000 1.081 184 L CA 2.148 56.986 54.840 -0.003 0.000 0.780 184 L CB -0.915 41.143 42.059 -0.001 0.000 0.893 184 L HN 0.405 nan 8.230 nan 0.000 0.438 185 E N -0.442 119.765 120.200 0.010 0.000 2.418 185 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 185 E C 1.283 177.899 176.600 0.028 0.000 1.026 185 E CA 0.667 57.076 56.400 0.013 0.000 0.862 185 E CB -0.157 29.549 29.700 0.010 0.000 0.799 185 E HN 0.539 nan 8.360 nan 0.000 0.518 186 E N 0.088 120.308 120.200 0.032 0.000 2.538 186 E HA 0.198 4.547 4.350 -0.001 0.000 0.207 186 E C 1.272 177.902 176.600 0.050 0.000 1.002 186 E CA -0.260 56.167 56.400 0.045 0.000 0.952 186 E CB 0.320 30.045 29.700 0.041 0.000 1.031 186 E HN 0.130 nan 8.360 nan 0.000 0.476 187 R N 0.432 120.956 120.500 0.041 0.000 2.073 187 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 187 R C 2.399 178.723 176.300 0.041 0.000 1.134 187 R CA 1.384 57.500 56.100 0.027 0.000 0.952 187 R CB -0.400 29.893 30.300 -0.011 0.000 0.850 187 R HN 0.271 nan 8.270 nan 0.000 0.433 188 H N 0.901 119.961 119.070 -0.017 0.000 2.319 188 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 188 H C 2.012 177.331 175.328 -0.015 0.000 1.092 188 H CA 2.097 58.136 56.048 -0.014 0.000 1.302 188 H CB 0.236 29.989 29.762 -0.014 0.000 1.373 188 H HN 0.115 nan 8.280 nan 0.000 0.497 189 Q N 0.849 120.713 119.800 0.106 0.000 2.084 189 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 189 Q C 2.568 178.526 176.000 -0.070 0.000 0.978 189 Q CA 1.808 57.630 55.803 0.032 0.000 0.844 189 Q CB -0.265 28.516 28.738 0.071 0.000 0.898 189 Q HN 0.231 nan 8.270 nan 0.000 0.426 190 R N -0.370 120.112 120.500 -0.030 0.000 2.096 190 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 190 R C 2.022 178.279 176.300 -0.073 0.000 1.127 190 R CA 1.364 57.449 56.100 -0.025 0.000 0.968 190 R CB -0.541 29.793 30.300 0.057 0.000 0.861 190 R HN 0.423 nan 8.270 nan 0.000 0.440 191 L N 0.160 121.331 121.223 -0.088 0.000 2.093 191 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 191 L C 2.283 179.061 176.870 -0.153 0.000 1.085 191 L CA 1.180 55.963 54.840 -0.096 0.000 0.755 191 L CB -0.445 41.543 42.059 -0.119 0.000 0.904 191 L HN 0.226 nan 8.230 nan 0.000 0.435 192 E N 0.325 120.396 120.200 -0.215 0.000 2.038 192 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 192 E C 1.776 178.228 176.600 -0.247 0.000 1.000 192 E CA 1.454 57.746 56.400 -0.180 0.000 0.803 192 E CB -0.320 29.277 29.700 -0.171 0.000 0.750 192 E HN 0.499 nan 8.360 nan 0.000 0.448 193 D N 0.497 120.652 120.400 -0.407 0.000 2.092 193 D HA -0.169 4.471 4.640 -0.001 0.000 0.193 193 D C 2.125 177.783 176.300 -1.071 0.000 0.994 193 D CA 1.180 54.625 54.000 -0.924 0.000 0.828 193 D CB -0.367 39.768 40.800 -1.107 0.000 0.963 193 D HN 0.207 nan 8.370 nan 0.000 0.450 194 M N 0.666 119.964 119.600 -0.502 0.000 2.108 194 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 194 M C 2.403 178.659 176.300 -0.073 0.000 1.066 194 M CA 1.490 56.728 55.300 -0.103 0.000 1.107 194 M CB -0.278 32.374 32.600 0.087 0.000 1.356 194 M HN -0.019 nan 8.290 nan 0.000 0.406 195 A N 0.350 123.122 122.820 -0.080 0.000 1.902 195 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 195 A C 2.196 179.673 177.584 -0.180 0.000 1.181 195 A CA 1.935 53.934 52.037 -0.064 0.000 0.623 195 A CB -0.737 18.236 19.000 -0.044 0.000 0.818 195 A HN 0.492 nan 8.150 nan 0.000 0.443 196 R N -1.442 119.000 120.500 -0.097 0.000 2.057 196 R HA -0.148 4.191 4.340 -0.001 0.000 0.229 196 R C 1.993 178.289 176.300 -0.006 0.000 1.136 196 R CA 1.601 57.713 56.100 0.020 0.000 0.952 196 R CB -0.357 29.881 30.300 -0.104 0.000 0.848 196 R HN 0.658 nan 8.270 nan 0.000 0.430 197 W N 0.451 121.721 121.300 -0.050 0.000 2.342 197 W HA -0.127 4.532 4.660 -0.001 0.000 0.297 197 W C 2.069 178.450 176.519 -0.229 0.000 1.213 197 W CA 0.546 57.817 57.345 -0.124 0.000 1.251 197 W CB -0.900 28.470 29.460 -0.150 0.000 1.136 197 W HN 0.038 nan 8.180 nan 0.000 0.526 198 V N 0.436 120.284 119.914 -0.110 0.000 2.256 198 V HA -0.251 3.868 4.120 -0.001 0.000 0.240 198 V C 2.406 178.296 176.094 -0.340 0.000 1.036 198 V CA 1.417 63.492 62.300 -0.375 0.000 1.008 198 V CB -1.234 30.110 31.823 -0.797 0.000 0.648 198 V HN -0.009 nan 8.190 nan 0.000 0.453 199 L N -0.249 120.763 121.223 -0.352 0.000 2.042 199 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 199 L C 2.758 179.588 176.870 -0.067 0.000 1.076 199 L CA 1.453 56.131 54.840 -0.270 0.000 0.749 199 L CB -0.749 40.975 42.059 -0.559 0.000 0.893 199 L HN 0.356 nan 8.230 nan 0.000 0.432 200 E N 0.308 120.522 120.200 0.023 0.000 2.110 200 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 200 E C 2.255 178.866 176.600 0.019 0.000 0.988 200 E CA 1.449 57.896 56.400 0.079 0.000 0.804 200 E CB -0.125 29.643 29.700 0.113 0.000 0.745 200 E HN 0.485 nan 8.360 nan 0.000 0.458 201 A N 0.805 123.608 122.820 -0.028 0.000 2.014 201 A HA 0.075 4.394 4.320 -0.001 0.000 0.218 201 A C 2.225 179.767 177.584 -0.069 0.000 1.163 201 A CA 1.360 53.364 52.037 -0.054 0.000 0.652 201 A CB -0.159 18.783 19.000 -0.096 0.000 0.808 201 A HN 0.214 nan 8.150 nan 0.000 0.449 202 A N -1.549 121.217 122.820 -0.091 0.000 2.208 202 A HA 0.409 4.728 4.320 -0.001 0.000 0.209 202 A C 1.674 179.236 177.584 -0.037 0.000 1.161 202 A CA 1.145 53.131 52.037 -0.084 0.000 0.782 202 A CB -0.807 18.117 19.000 -0.126 0.000 0.816 202 A HN 1.840 nan 8.150 nan 0.000 0.477 203 G N -0.848 107.945 108.800 -0.012 0.000 2.171 203 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.238 203 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.238 203 G C -0.140 174.780 174.900 0.033 0.000 1.039 203 G CA 0.235 45.343 45.100 0.012 0.000 0.759 203 G HN 0.477 nan 8.290 nan 0.000 0.501 204 I N -0.047 120.557 120.570 0.057 0.000 2.410 204 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 204 I C 1.369 177.614 176.117 0.212 0.000 1.009 204 I CA -0.975 60.389 61.300 0.107 0.000 1.111 204 I CB 1.475 39.526 38.000 0.084 0.000 1.262 204 I HN 0.323 nan 8.210 nan 0.000 0.443 205 R N 5.063 125.663 120.500 0.166 0.000 2.146 205 R HA 0.117 4.456 4.340 -0.001 0.000 0.206 205 R C 0.190 176.511 176.300 0.034 0.000 1.049 205 R CA 0.089 56.269 56.100 0.132 0.000 1.029 205 R CB 0.079 30.403 30.300 0.040 0.000 0.949 205 R HN 0.650 nan 8.270 nan 0.000 0.471 206 E N 1.337 121.574 120.200 0.062 0.000 2.197 206 E HA 0.407 4.756 4.350 -0.001 0.000 0.281 206 E C -0.931 175.739 176.600 0.117 0.000 0.995 206 E CA -0.986 55.384 56.400 -0.050 0.000 0.808 206 E CB 0.857 30.544 29.700 -0.021 0.000 1.093 206 E HN 0.330 nan 8.360 nan 0.000 0.394 207 F N -0.595 119.356 119.950 0.001 0.000 2.746 207 F HA 0.470 4.996 4.527 -0.001 0.000 0.311 207 F C -1.581 174.215 175.800 -0.005 0.000 1.135 207 F CA -1.160 56.842 58.000 0.002 0.000 0.954 207 F CB 1.320 40.328 39.000 0.014 0.000 1.276 207 F HN 0.552 nan 8.300 nan 0.000 0.440 208 E N 2.548 122.878 120.200 0.217 0.000 2.272 208 E HA 0.576 4.925 4.350 -0.001 0.000 0.269 208 E C -1.945 174.739 176.600 0.140 0.000 0.877 208 E CA -0.943 55.528 56.400 0.117 0.000 0.755 208 E CB 2.205 31.933 29.700 0.046 0.000 1.192 208 E HN 0.877 nan 8.360 nan 0.000 0.422 209 L N 4.417 125.703 121.223 0.105 0.000 2.268 209 L HA 0.301 4.640 4.340 -0.001 0.000 0.289 209 L C -0.653 176.246 176.870 0.048 0.000 1.064 209 L CA -0.827 54.047 54.840 0.056 0.000 0.824 209 L CB 1.137 43.194 42.059 -0.004 0.000 1.202 209 L HN 0.395 nan 8.230 nan 0.000 0.433 210 V N 2.433 122.370 119.914 0.040 0.000 2.353 210 V HA 0.131 4.251 4.120 -0.001 0.000 0.264 210 V C 0.716 176.836 176.094 0.043 0.000 1.049 210 V CA -0.501 61.824 62.300 0.041 0.000 0.896 210 V CB 1.019 32.861 31.823 0.032 0.000 1.025 210 V HN 0.785 nan 8.190 nan 0.000 0.475 211 T N 1.939 116.529 114.554 0.060 0.000 2.738 211 T HA 0.476 4.825 4.350 -0.001 0.000 0.298 211 T C -0.165 174.567 174.700 0.052 0.000 0.962 211 T CA -0.729 61.411 62.100 0.065 0.000 0.972 211 T CB 0.594 69.527 68.868 0.108 0.000 0.928 211 T HN 0.850 nan 8.240 nan 0.000 0.474 212 E N 2.454 122.685 120.200 0.051 0.000 2.055 212 E HA 0.377 4.726 4.350 -0.001 0.000 0.274 212 E C -0.621 176.005 176.600 0.042 0.000 0.949 212 E CA -0.841 55.584 56.400 0.042 0.000 0.775 212 E CB 0.944 30.673 29.700 0.049 0.000 1.097 212 E HN 0.360 nan 8.360 nan 0.000 0.404 213 S N 2.902 118.616 115.700 0.022 0.000 4.139 213 S HA 0.006 4.475 4.470 -0.001 0.000 0.215 213 S C 0.136 174.726 174.600 -0.017 0.000 1.390 213 S CA -0.279 57.929 58.200 0.013 0.000 0.885 213 S CB -0.172 63.030 63.200 0.004 0.000 1.560 213 S HN 0.590 nan 8.310 nan 0.000 0.449 214 S N 1.875 117.560 115.700 -0.025 0.000 2.673 214 S HA -0.022 4.447 4.470 -0.001 0.000 0.308 214 S C 1.306 175.815 174.600 -0.151 0.000 1.246 214 S CA -0.200 57.916 58.200 -0.140 0.000 1.077 214 S CB 0.432 63.466 63.200 -0.277 0.000 0.814 214 S HN 0.555 nan 8.310 nan 0.000 0.503 215 V N 6.090 125.913 119.914 -0.152 0.000 3.383 215 V HA 0.003 4.122 4.120 -0.001 0.000 0.272 215 V C 1.323 177.331 176.094 -0.144 0.000 1.181 215 V CA 1.975 64.206 62.300 -0.115 0.000 1.171 215 V CB 0.061 31.830 31.823 -0.090 0.000 0.800 215 V HN 0.793 nan 8.190 nan 0.000 0.515 216 V N -0.159 119.601 119.914 -0.257 0.000 3.013 216 V HA 0.314 4.433 4.120 -0.001 0.000 0.238 216 V C 0.198 176.198 176.094 -0.157 0.000 1.161 216 V CA 0.552 62.700 62.300 -0.253 0.000 1.170 216 V CB 0.718 32.328 31.823 -0.354 0.000 0.917 216 V HN 0.708 nan 8.190 nan 0.000 0.478 217 Y N -0.113 120.186 120.300 -0.000 0.000 2.445 217 Y HA 0.829 5.378 4.550 -0.002 0.000 0.332 217 Y C 0.377 176.351 175.900 0.124 0.000 1.037 217 Y CA -1.359 56.778 58.100 0.062 0.000 1.296 217 Y CB 0.287 38.795 38.460 0.079 0.000 1.099 217 Y HN 0.391 nan 8.280 nan 0.000 0.496 218 G N 2.542 111.484 108.800 0.236 0.000 2.546 218 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.346 218 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.346 218 G C -0.952 174.037 174.900 0.149 0.000 1.334 218 G CA 0.623 45.812 45.100 0.148 0.000 0.925 218 G HN 0.704 nan 8.290 nan 0.000 0.537 219 D N 0.541 121.011 120.400 0.117 0.000 2.303 219 D HA 0.564 5.203 4.640 -0.001 0.000 0.236 219 D C 0.209 176.589 176.300 0.133 0.000 1.068 219 D CA 0.022 54.081 54.000 0.099 0.000 0.830 219 D CB 1.334 42.162 40.800 0.047 0.000 1.109 219 D HN 0.444 nan 8.370 nan 0.000 0.496 220 T N 1.125 115.769 114.554 0.151 0.000 2.795 220 T HA 0.515 4.864 4.350 -0.001 0.000 0.282 220 T C 0.141 174.891 174.700 0.083 0.000 0.980 220 T CA -0.650 61.538 62.100 0.146 0.000 1.012 220 T CB 1.285 70.269 68.868 0.194 0.000 0.936 220 T HN -0.010 nan 8.240 nan 0.000 0.457 221 V N 3.239 123.184 119.914 0.051 0.000 2.604 221 V HA 0.552 4.671 4.120 -0.001 0.000 0.305 221 V C -0.809 175.276 176.094 -0.015 0.000 1.043 221 V CA -0.922 61.388 62.300 0.017 0.000 0.888 221 V CB 2.107 33.929 31.823 -0.002 0.000 0.995 221 V HN 0.849 nan 8.190 nan 0.000 0.429 222 D N 2.166 122.555 120.400 -0.019 0.000 2.780 222 D HA 0.456 5.095 4.640 -0.001 0.000 0.242 222 D C -0.866 175.406 176.300 -0.046 0.000 1.135 222 D CA -0.265 53.706 54.000 -0.048 0.000 0.859 222 D CB 2.700 43.486 40.800 -0.023 0.000 1.530 222 D HN 0.258 nan 8.370 nan 0.000 0.493 223 V N 3.241 123.099 119.914 -0.094 0.000 2.385 223 V HA 0.328 4.447 4.120 -0.001 0.000 0.269 223 V C 0.227 176.315 176.094 -0.009 0.000 1.043 223 V CA -0.367 61.903 62.300 -0.050 0.000 0.906 223 V CB 0.724 32.456 31.823 -0.151 0.000 0.995 223 V HN 0.411 nan 8.190 nan 0.000 0.467 224 M N 4.481 124.115 119.600 0.057 0.000 2.508 224 M HA 0.523 5.002 4.480 -0.001 0.000 0.327 224 M C -0.383 175.980 176.300 0.105 0.000 1.160 224 M CA -1.216 54.118 55.300 0.057 0.000 0.980 224 M CB 1.584 34.209 32.600 0.041 0.000 1.693 224 M HN 0.493 nan 8.290 nan 0.000 0.452 225 K N 1.288 121.736 120.400 0.080 0.000 2.499 225 K HA 0.542 4.861 4.320 -0.001 0.000 0.215 225 K C 0.580 177.212 176.600 0.054 0.000 1.041 225 K CA 0.628 56.970 56.287 0.092 0.000 1.031 225 K CB -0.065 32.487 32.500 0.087 0.000 1.479 225 K HN 0.873 nan 8.250 nan 0.000 0.518 226 G N 2.998 111.825 108.800 0.045 0.000 2.846 226 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.317 226 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.317 226 G C 0.658 175.572 174.900 0.024 0.000 1.210 226 G CA 0.516 45.633 45.100 0.028 0.000 0.972 226 G HN 0.572 nan 8.290 nan 0.000 0.567 227 D N 0.670 121.082 120.400 0.020 0.000 2.417 227 D HA 0.288 4.927 4.640 -0.001 0.000 0.207 227 D C 1.229 177.537 176.300 0.013 0.000 1.075 227 D CA -0.007 54.002 54.000 0.015 0.000 0.851 227 D CB 0.063 40.870 40.800 0.011 0.000 0.976 227 D HN 0.417 nan 8.370 nan 0.000 0.505 228 L N 1.323 122.555 121.223 0.016 0.000 2.357 228 L HA 0.348 4.688 4.340 -0.001 0.000 0.273 228 L C 0.537 177.411 176.870 0.008 0.000 1.080 228 L CA -0.537 54.309 54.840 0.011 0.000 0.803 228 L CB 1.479 43.546 42.059 0.014 0.000 1.174 228 L HN -0.101 nan 8.230 nan 0.000 0.443 229 E N 2.165 122.360 120.200 -0.008 0.000 2.115 229 E HA 0.236 4.585 4.350 -0.001 0.000 0.282 229 E C 0.181 176.760 176.600 -0.035 0.000 0.987 229 E CA -0.367 56.018 56.400 -0.025 0.000 0.797 229 E CB 1.038 30.714 29.700 -0.039 0.000 1.086 229 E HN 0.596 nan 8.360 nan 0.000 0.397 230 L N 2.955 124.152 121.223 -0.043 0.000 2.253 230 L HA 0.390 4.729 4.340 -0.001 0.000 0.205 230 L C 0.741 177.530 176.870 -0.135 0.000 1.078 230 L CA 0.233 55.056 54.840 -0.027 0.000 0.805 230 L CB 0.175 42.240 42.059 0.010 0.000 0.963 230 L HN 0.487 nan 8.230 nan 0.000 0.459 231 A N -0.961 121.676 122.820 -0.304 0.000 2.606 231 A HA 0.645 4.964 4.320 -0.001 0.000 0.293 231 A C -1.116 176.244 177.584 -0.374 0.000 1.082 231 A CA -0.315 51.358 52.037 -0.607 0.000 0.685 231 A CB 1.886 19.980 19.000 -1.509 0.000 1.284 231 A HN -0.122 nan 8.150 nan 0.000 0.408 232 S N -0.484 115.017 115.700 -0.332 0.000 2.513 232 S HA 0.847 5.316 4.470 -0.001 0.000 0.299 232 S C 0.048 174.550 174.600 -0.162 0.000 1.087 232 S CA 0.292 58.384 58.200 -0.179 0.000 1.012 232 S CB 1.423 64.558 63.200 -0.109 0.000 1.044 232 S HN 2.031 nan 8.310 nan 0.000 0.485 233 G N 1.490 110.239 108.800 -0.084 0.000 2.870 233 G HA2 0.913 4.872 3.960 -0.001 0.000 0.299 233 G HA3 0.913 4.872 3.960 -0.001 0.000 0.299 233 G C -1.104 173.823 174.900 0.045 0.000 1.324 233 G CA -0.150 44.936 45.100 -0.024 0.000 0.808 233 G HN 1.359 nan 8.290 nan 0.000 0.535 234 A N -1.123 121.758 122.820 0.101 0.000 2.515 234 A HA 0.806 5.125 4.320 -0.001 0.000 0.292 234 A C -0.939 176.602 177.584 -0.072 0.000 1.065 234 A CA 0.058 52.142 52.037 0.077 0.000 0.641 234 A CB 1.084 20.169 19.000 0.141 0.000 1.306 234 A HN 1.973 nan 8.150 nan 0.000 0.441 235 M N -0.212 119.148 119.600 -0.401 0.000 2.531 235 M HA 0.824 5.303 4.480 -0.001 0.000 0.286 235 M C -0.079 175.465 176.300 -1.259 0.000 1.232 235 M CA -0.293 54.502 55.300 -0.842 0.000 0.877 235 M CB 1.976 34.361 32.600 -0.359 0.000 1.726 235 M HN 1.317 nan 8.290 nan 0.000 0.463 236 G N 0.656 108.370 108.800 -1.811 0.000 2.537 236 G HA2 0.780 4.739 3.960 -0.001 0.000 0.323 236 G HA3 0.780 4.739 3.960 -0.001 0.000 0.323 236 G C -2.996 171.616 174.900 -0.480 0.000 1.207 236 G CA -1.772 42.605 45.100 -1.206 0.000 0.976 236 G HN 0.591 nan 8.290 nan 0.000 0.487 237 P HA -0.006 nan 4.420 nan 0.000 0.262 237 P C -0.978 176.352 177.300 0.050 0.000 1.182 237 P CA 0.589 63.695 63.100 0.011 0.000 0.761 237 P CB 0.697 32.440 31.700 0.073 0.000 0.795 238 H N 2.295 121.431 119.070 0.111 0.000 2.679 238 H HA 0.336 4.891 4.556 -0.001 0.000 0.367 238 H C 0.941 176.355 175.328 0.143 0.000 1.162 238 H CA -0.771 55.341 56.048 0.106 0.000 1.181 238 H CB 0.865 30.788 29.762 0.269 0.000 1.693 238 H HN 0.309 nan 8.280 nan 0.000 0.538 239 F N 2.065 121.949 119.950 -0.109 0.000 2.494 239 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 239 F C 0.494 176.403 175.800 0.182 0.000 1.106 239 F CA 0.737 58.754 58.000 0.028 0.000 1.452 239 F CB -0.597 38.370 39.000 -0.053 0.000 1.085 239 F HN 0.348 nan 8.300 nan 0.000 0.569 240 L N 0.077 121.373 121.223 0.123 0.000 2.513 240 L HA 0.044 4.383 4.340 -0.001 0.000 0.222 240 L C 1.604 178.625 176.870 0.251 0.000 1.096 240 L CA 0.164 55.158 54.840 0.256 0.000 0.857 240 L CB -0.544 41.674 42.059 0.264 0.000 1.026 240 L HN -0.019 nan 8.230 nan 0.000 0.469 241 D N 0.489 121.085 120.400 0.327 0.000 2.182 241 D HA -0.220 4.419 4.640 -0.001 0.000 0.201 241 D C 1.958 178.257 176.300 -0.001 0.000 0.986 241 D CA 0.926 55.072 54.000 0.244 0.000 0.847 241 D CB 0.051 41.048 40.800 0.328 0.000 0.942 241 D HN 0.234 nan 8.370 nan 0.000 0.467 242 E N 1.019 121.239 120.200 0.033 0.000 2.049 242 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 242 E C 1.855 178.419 176.600 -0.060 0.000 1.007 242 E CA 1.133 57.531 56.400 -0.004 0.000 0.809 242 E CB 0.045 29.800 29.700 0.092 0.000 0.749 242 E HN 0.347 nan 8.360 nan 0.000 0.450 243 K N -1.045 119.293 120.400 -0.103 0.000 2.148 243 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 243 K C 1.838 178.191 176.600 -0.412 0.000 1.050 243 K CA 1.186 57.313 56.287 -0.266 0.000 0.942 243 K CB -0.220 32.050 32.500 -0.383 0.000 0.724 243 K HN 0.198 nan 8.250 nan 0.000 0.446 244 W N 1.692 122.811 121.300 -0.302 0.000 3.345 244 W HA 0.074 4.734 4.660 -0.001 0.000 0.282 244 W C -0.464 175.928 176.519 -0.212 0.000 1.302 244 W CA -0.035 57.095 57.345 -0.358 0.000 1.724 244 W CB 0.052 29.005 29.460 -0.845 0.000 1.104 244 W HN 0.088 nan 8.180 nan 0.000 0.694 245 E N 0.201 120.356 120.200 -0.075 0.000 2.389 245 E HA -0.223 4.127 4.350 -0.001 0.000 0.243 245 E C -0.264 176.126 176.600 -0.350 0.000 1.154 245 E CA 0.148 56.461 56.400 -0.146 0.000 0.723 245 E CB -1.620 28.165 29.700 0.142 0.000 1.261 245 E HN 0.077 nan 8.360 nan 0.000 0.390 246 I N -0.028 120.260 120.570 -0.470 0.000 2.392 246 I HA 0.240 4.409 4.170 -0.001 0.000 0.295 246 I C 0.820 176.559 176.117 -0.629 0.000 0.985 246 I CA -0.225 60.945 61.300 -0.217 0.000 1.221 246 I CB 0.723 38.878 38.000 0.258 0.000 1.366 246 I HN 0.042 nan 8.210 nan 0.000 0.467 247 F N 1.685 121.767 119.950 0.220 0.000 2.856 247 F HA 0.235 4.761 4.527 -0.001 0.000 0.338 247 F C 0.365 176.257 175.800 0.153 0.000 1.100 247 F CA -0.540 57.566 58.000 0.177 0.000 1.150 247 F CB 0.494 39.570 39.000 0.127 0.000 1.101 247 F HN 0.348 nan 8.300 nan 0.000 0.548 248 D N 1.072 121.630 120.400 0.264 0.000 2.326 248 D HA 0.352 4.992 4.640 -0.001 0.000 0.251 248 D C -2.482 173.922 176.300 0.174 0.000 1.023 248 D CA -1.527 52.581 54.000 0.179 0.000 0.966 248 D CB 0.930 41.793 40.800 0.106 0.000 1.156 248 D HN -0.190 nan 8.370 nan 0.000 0.494 249 P HA 0.250 nan 4.420 nan 0.000 0.274 249 P C -0.863 176.452 177.300 0.026 0.000 1.237 249 P CA -0.474 62.613 63.100 -0.021 0.000 0.793 249 P CB 0.436 32.118 31.700 -0.030 0.000 0.977 250 W N 0.007 121.251 121.300 -0.093 0.000 2.989 250 W HA 0.571 5.230 4.660 -0.002 0.000 0.344 250 W C -2.203 174.289 176.519 -0.046 0.000 1.233 250 W CA -1.155 56.089 57.345 -0.168 0.000 1.187 250 W CB 0.437 29.625 29.460 -0.454 0.000 1.443 250 W HN 0.318 nan 8.180 nan 0.000 0.573 251 V N -0.694 119.515 119.914 0.491 0.000 2.971 251 V HA 1.032 5.151 4.120 -0.001 0.000 0.309 251 V C -0.597 175.841 176.094 0.574 0.000 1.130 251 V CA -0.335 62.207 62.300 0.404 0.000 0.964 251 V CB 1.297 33.222 31.823 0.170 0.000 1.029 251 V HN 1.327 nan 8.190 nan 0.000 0.427 252 G N 2.172 111.267 108.800 0.492 0.000 2.733 252 G HA2 0.709 4.668 3.960 -0.001 0.000 0.297 252 G HA3 0.709 4.668 3.960 -0.001 0.000 0.297 252 G C -2.357 172.652 174.900 0.181 0.000 1.422 252 G CA -0.756 44.550 45.100 0.344 0.000 0.942 252 G HN 0.875 nan 8.290 nan 0.000 0.510 253 L N 0.528 121.823 121.223 0.120 0.000 2.422 253 L HA 0.886 5.225 4.340 -0.001 0.000 0.264 253 L C 0.322 177.173 176.870 -0.032 0.000 0.984 253 L CA -0.565 54.263 54.840 -0.020 0.000 0.819 253 L CB 2.208 44.274 42.059 0.011 0.000 1.330 253 L HN 0.865 nan 8.230 nan 0.000 0.410 254 G N 2.198 110.862 108.800 -0.227 0.000 2.566 254 G HA2 0.675 4.634 3.960 -0.001 0.000 0.311 254 G HA3 0.675 4.634 3.960 -0.001 0.000 0.311 254 G C -1.745 172.988 174.900 -0.278 0.000 1.322 254 G CA -0.206 44.835 45.100 -0.098 0.000 0.969 254 G HN 0.209 nan 8.290 nan 0.000 0.490 255 F N 0.551 120.490 119.950 -0.019 0.000 2.551 255 F HA 0.630 5.156 4.527 -0.001 0.000 0.316 255 F C 0.668 176.474 175.800 0.010 0.000 1.089 255 F CA -1.154 56.830 58.000 -0.027 0.000 0.915 255 F CB 2.657 41.621 39.000 -0.059 0.000 1.186 255 F HN 0.611 nan 8.300 nan 0.000 0.456 256 G N 2.464 111.374 108.800 0.183 0.000 2.356 256 G HA2 0.438 4.397 3.960 -0.001 0.000 0.312 256 G HA3 0.438 4.397 3.960 -0.001 0.000 0.312 256 G C 0.412 175.386 174.900 0.124 0.000 1.096 256 G CA -0.322 44.868 45.100 0.150 0.000 0.950 256 G HN 0.590 nan 8.290 nan 0.000 0.428 257 L N 2.344 123.631 121.223 0.107 0.000 2.083 257 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 257 L C 2.635 179.526 176.870 0.036 0.000 1.083 257 L CA 1.570 56.442 54.840 0.053 0.000 0.752 257 L CB -0.404 41.672 42.059 0.029 0.000 0.899 257 L HN 0.537 nan 8.230 nan 0.000 0.433 258 E N -0.970 119.258 120.200 0.045 0.000 2.072 258 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 258 E C 2.332 178.939 176.600 0.013 0.000 0.985 258 E CA 0.959 57.373 56.400 0.023 0.000 0.801 258 E CB -0.248 29.470 29.700 0.030 0.000 0.750 258 E HN 0.291 nan 8.360 nan 0.000 0.452 259 R N 0.221 120.733 120.500 0.020 0.000 2.073 259 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 259 R C 2.007 178.315 176.300 0.015 0.000 1.134 259 R CA 1.000 57.106 56.100 0.009 0.000 0.952 259 R CB -0.325 29.977 30.300 0.002 0.000 0.850 259 R HN 0.126 nan 8.270 nan 0.000 0.433 260 L N 1.093 122.334 121.223 0.030 0.000 1.990 260 L HA -0.206 4.133 4.340 -0.001 0.000 0.213 260 L C 2.300 179.173 176.870 0.005 0.000 1.072 260 L CA 1.685 56.540 54.840 0.026 0.000 0.755 260 L CB -0.648 41.426 42.059 0.025 0.000 0.889 260 L HN 0.278 nan 8.230 nan 0.000 0.432 261 L N -1.741 119.481 121.223 -0.002 0.000 2.012 261 L HA -0.302 4.037 4.340 -0.001 0.000 0.210 261 L C 2.588 179.449 176.870 -0.016 0.000 1.073 261 L CA 1.829 56.663 54.840 -0.010 0.000 0.748 261 L CB -0.414 41.638 42.059 -0.011 0.000 0.891 261 L HN 0.399 nan 8.230 nan 0.000 0.431 262 M N -0.341 119.249 119.600 -0.017 0.000 2.080 262 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 262 M C 2.230 178.519 176.300 -0.018 0.000 1.068 262 M CA 1.833 57.117 55.300 -0.026 0.000 1.109 262 M CB 0.007 32.593 32.600 -0.024 0.000 1.342 262 M HN 0.097 nan 8.290 nan 0.000 0.405 263 I N 0.210 120.777 120.570 -0.006 0.000 2.163 263 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 263 I C 2.563 178.681 176.117 0.002 0.000 1.085 263 I CA 1.662 62.964 61.300 0.002 0.000 1.347 263 I CB -1.706 36.302 38.000 0.015 0.000 1.044 263 I HN 0.483 nan 8.210 nan 0.000 0.408 264 R N 1.033 121.534 120.500 0.002 0.000 2.070 264 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 264 R C 1.850 178.146 176.300 -0.008 0.000 1.138 264 R CA 1.482 57.583 56.100 0.002 0.000 0.936 264 R CB -0.005 30.295 30.300 -0.000 0.000 0.839 264 R HN 0.278 nan 8.270 nan 0.000 0.429 265 E N -0.077 120.112 120.200 -0.019 0.000 2.516 265 E HA 0.024 4.373 4.350 -0.001 0.000 0.199 265 E C 0.423 177.001 176.600 -0.037 0.000 1.069 265 E CA 0.761 57.142 56.400 -0.032 0.000 0.876 265 E CB -0.195 29.477 29.700 -0.045 0.000 0.843 265 E HN 0.606 nan 8.360 nan 0.000 0.530 266 G N 2.225 111.008 108.800 -0.028 0.000 2.296 266 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.263 266 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.263 266 G C 0.050 174.922 174.900 -0.047 0.000 0.887 266 G CA 1.057 46.139 45.100 -0.030 0.000 1.318 266 G HN 0.290 nan 8.290 nan 0.000 0.403 267 T N 0.094 114.614 114.554 -0.056 0.000 2.930 267 T HA 0.576 4.925 4.350 -0.001 0.000 0.290 267 T C 1.340 175.979 174.700 -0.101 0.000 1.052 267 T CA -0.262 61.791 62.100 -0.079 0.000 1.017 267 T CB 1.400 70.218 68.868 -0.084 0.000 1.137 267 T HN 0.190 nan 8.240 nan 0.000 0.511 268 Q N 0.738 120.445 119.800 -0.155 0.000 1.994 268 Q HA 0.078 4.417 4.340 -0.001 0.000 0.198 268 Q C 0.329 176.146 176.000 -0.305 0.000 0.976 268 Q CA 1.544 57.186 55.803 -0.267 0.000 0.828 268 Q CB -0.248 28.242 28.738 -0.413 0.000 0.894 268 Q HN 0.623 nan 8.270 nan 0.000 0.432 269 H N -0.306 118.716 119.070 -0.081 0.000 2.463 269 H HA 0.142 4.697 4.556 -0.001 0.000 0.332 269 H C 0.766 176.009 175.328 -0.142 0.000 1.127 269 H CA -0.431 55.555 56.048 -0.102 0.000 1.238 269 H CB 2.014 31.696 29.762 -0.134 0.000 1.478 269 H HN -0.090 nan 8.280 nan 0.000 0.499 270 V N 3.210 123.149 119.914 0.042 0.000 2.970 270 V HA -0.153 3.966 4.120 -0.001 0.000 0.260 270 V C 1.786 177.842 176.094 -0.064 0.000 1.100 270 V CA 1.395 63.686 62.300 -0.015 0.000 1.122 270 V CB -0.239 31.589 31.823 0.008 0.000 0.721 270 V HN 0.690 nan 8.190 nan 0.000 0.483 271 Q N 0.060 119.795 119.800 -0.108 0.000 2.424 271 Q HA -0.030 4.309 4.340 -0.001 0.000 0.204 271 Q C 2.127 177.875 176.000 -0.420 0.000 0.933 271 Q CA 1.207 56.904 55.803 -0.177 0.000 0.929 271 Q CB -0.612 28.062 28.738 -0.107 0.000 1.037 271 Q HN 0.770 nan 8.270 nan 0.000 0.511 272 S N 0.402 115.709 115.700 -0.655 0.000 2.442 272 S HA -0.038 4.431 4.470 -0.001 0.000 0.236 272 S C 1.684 176.114 174.600 -0.283 0.000 1.007 272 S CA 0.817 58.477 58.200 -0.900 0.000 0.965 272 S CB -0.193 62.642 63.200 -0.609 0.000 0.773 272 S HN 0.386 nan 8.310 nan 0.000 0.504 273 M N 0.755 120.258 119.600 -0.162 0.000 2.412 273 M HA 0.468 4.948 4.480 -0.001 0.000 0.315 273 M C 0.581 176.866 176.300 -0.025 0.000 1.092 273 M CA -0.158 55.111 55.300 -0.052 0.000 0.974 273 M CB 0.899 33.478 32.600 -0.035 0.000 1.437 273 M HN 0.402 nan 8.290 nan 0.000 0.524 274 A N 0.985 123.783 122.820 -0.037 0.000 2.240 274 A HA 0.611 4.931 4.320 -0.001 0.000 0.292 274 A C 0.023 177.617 177.584 0.017 0.000 1.121 274 A CA -0.544 51.490 52.037 -0.005 0.000 0.851 274 A CB 0.501 19.499 19.000 -0.004 0.000 1.167 274 A HN 0.428 nan 8.150 nan 0.000 0.503 275 R N 0.170 120.679 120.500 0.015 0.000 2.484 275 R HA 0.369 4.708 4.340 -0.001 0.000 0.293 275 R C -0.085 176.240 176.300 0.043 0.000 1.023 275 R CA 0.592 56.704 56.100 0.021 0.000 1.037 275 R CB 0.306 30.608 30.300 0.003 0.000 0.951 275 R HN 0.636 nan 8.270 nan 0.000 0.418 276 S N 1.802 117.538 115.700 0.059 0.000 2.643 276 S HA 0.415 4.884 4.470 -0.001 0.000 0.270 276 S C -0.760 173.879 174.600 0.065 0.000 1.166 276 S CA -0.712 57.541 58.200 0.088 0.000 0.815 276 S CB 1.298 64.607 63.200 0.181 0.000 1.139 276 S HN 0.389 nan 8.310 nan 0.000 0.472 277 L N 2.021 123.276 121.223 0.052 0.000 2.840 277 L HA 0.394 4.733 4.340 -0.001 0.000 0.249 277 L C 1.933 178.794 176.870 -0.015 0.000 1.119 277 L CA 1.249 56.098 54.840 0.016 0.000 0.930 277 L CB 0.269 42.330 42.059 0.003 0.000 1.295 277 L HN 0.781 nan 8.230 nan 0.000 0.534 278 S N -2.286 113.394 115.700 -0.033 0.000 2.511 278 S HA 0.244 4.713 4.470 -0.001 0.000 0.214 278 S C 0.204 174.602 174.600 -0.336 0.000 0.997 278 S CA -0.077 58.007 58.200 -0.192 0.000 0.908 278 S CB -0.027 63.008 63.200 -0.275 0.000 0.803 278 S HN 0.154 nan 8.310 nan 0.000 0.504 279 Y N 0.363 120.664 120.300 0.002 0.000 2.536 279 Y HA 0.758 5.307 4.550 -0.001 0.000 0.347 279 Y C -0.843 175.066 175.900 0.015 0.000 1.000 279 Y CA -1.437 56.669 58.100 0.011 0.000 1.051 279 Y CB 1.820 40.290 38.460 0.016 0.000 1.259 279 Y HN 0.073 nan 8.280 nan 0.000 0.468 280 L N 3.028 124.371 121.223 0.200 0.000 2.541 280 L HA 0.430 4.769 4.340 -0.001 0.000 0.266 280 L C -0.840 176.110 176.870 0.134 0.000 0.966 280 L CA -0.556 54.357 54.840 0.123 0.000 0.871 280 L CB 1.152 43.254 42.059 0.071 0.000 1.232 280 L HN 0.752 nan 8.230 nan 0.000 0.408 281 D N 4.385 124.855 120.400 0.117 0.000 2.699 281 D HA -0.126 4.513 4.640 -0.001 0.000 0.239 281 D C 1.214 177.619 176.300 0.175 0.000 1.136 281 D CA 2.142 56.227 54.000 0.141 0.000 0.668 281 D CB -0.877 40.004 40.800 0.135 0.000 1.060 281 D HN 1.436 nan 8.370 nan 0.000 0.429 282 G N -1.853 107.010 108.800 0.105 0.000 2.168 282 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.263 282 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.263 282 G C 0.365 175.345 174.900 0.133 0.000 0.977 282 G CA 0.376 45.504 45.100 0.047 0.000 0.659 282 G HN 0.910 nan 8.290 nan 0.000 0.533 283 V N 0.548 120.592 119.914 0.217 0.000 2.417 283 V HA 0.600 4.719 4.120 -0.001 0.000 0.291 283 V C 0.710 176.932 176.094 0.213 0.000 1.024 283 V CA -1.084 61.334 62.300 0.197 0.000 0.861 283 V CB 1.636 33.547 31.823 0.147 0.000 0.985 283 V HN 0.411 nan 8.190 nan 0.000 0.436 284 R N 4.343 124.925 120.500 0.137 0.000 2.351 284 R HA 0.198 4.537 4.340 -0.001 0.000 0.318 284 R C 0.822 177.052 176.300 -0.117 0.000 1.055 284 R CA -0.201 55.804 56.100 -0.157 0.000 0.968 284 R CB 0.164 30.360 30.300 -0.174 0.000 0.974 284 R HN 0.566 nan 8.270 nan 0.000 0.439 285 L N 3.585 124.723 121.223 -0.141 0.000 2.187 285 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 285 L C 1.199 178.019 176.870 -0.083 0.000 1.100 285 L CA 1.513 56.303 54.840 -0.083 0.000 0.765 285 L CB -1.279 40.736 42.059 -0.072 0.000 0.904 285 L HN 0.782 nan 8.230 nan 0.000 0.437 286 N N 0.430 119.062 118.700 -0.113 0.000 2.719 286 N HA -0.060 4.679 4.740 -0.001 0.000 0.207 286 N C 0.419 175.889 175.510 -0.066 0.000 1.551 286 N CA -0.198 52.800 53.050 -0.088 0.000 0.914 286 N CB -0.026 38.398 38.487 -0.105 0.000 1.215 286 N HN 0.449 nan 8.380 nan 0.000 0.480 287 I N -2.874 117.659 120.570 -0.062 0.000 3.237 287 I HA 0.525 4.694 4.170 -0.001 0.000 0.308 287 I C -0.734 175.351 176.117 -0.053 0.000 1.093 287 I CA -1.040 60.223 61.300 -0.061 0.000 1.001 287 I CB 2.017 39.976 38.000 -0.068 0.000 1.245 287 I HN -0.053 nan 8.210 nan 0.000 0.485 288 N N 0.000 118.662 118.700 -0.064 0.000 1.763 288 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 288 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 288 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667