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 1kew_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SWIEQNYEGR Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 K N 4.514 124.952 120.400 0.063 0.000 2.262 2 K HA 0.676 4.997 4.320 0.001 0.000 0.282 2 K C -1.701 174.908 176.600 0.015 0.000 1.066 2 K CA -0.054 56.262 56.287 0.048 0.000 0.901 2 K CB 0.524 33.069 32.500 0.075 0.000 1.089 2 K HN 0.629 nan 8.250 nan 0.000 0.476 3 I N 5.785 126.342 120.570 -0.022 0.000 2.378 3 I HA 0.286 4.457 4.170 0.001 0.000 0.291 3 I C -0.518 175.514 176.117 -0.143 0.000 0.992 3 I CA -1.103 60.156 61.300 -0.068 0.000 1.154 3 I CB 1.496 39.472 38.000 -0.040 0.000 1.315 3 I HN 0.470 nan 8.210 nan 0.000 0.448 4 L N 7.962 129.058 121.223 -0.213 0.000 2.265 4 L HA 0.569 4.909 4.340 0.001 0.000 0.288 4 L C -0.849 175.872 176.870 -0.248 0.000 1.058 4 L CA -0.197 54.454 54.840 -0.315 0.000 0.809 4 L CB 0.529 42.277 42.059 -0.519 0.000 1.179 4 L HN 0.511 nan 8.230 nan 0.000 0.429 5 I N 4.314 124.761 120.570 -0.206 0.000 2.436 5 I HA 0.326 4.496 4.170 0.001 0.000 0.289 5 I C 0.121 176.170 176.117 -0.113 0.000 1.010 5 I CA -0.548 60.659 61.300 -0.155 0.000 1.098 5 I CB 2.145 40.075 38.000 -0.116 0.000 1.266 5 I HN 0.571 nan 8.210 nan 0.000 0.434 6 T N 1.095 115.605 114.554 -0.073 0.000 2.907 6 T HA 0.564 4.914 4.350 0.001 0.000 0.284 6 T C 0.912 175.593 174.700 -0.031 0.000 1.004 6 T CA 0.043 62.141 62.100 -0.004 0.000 1.063 6 T CB 1.652 70.606 68.868 0.143 0.000 0.992 6 T HN 1.071 nan 8.240 nan 0.000 0.483 7 G N 1.194 109.988 108.800 -0.010 0.000 2.176 7 G HA2 -0.179 3.782 3.960 0.001 0.000 0.252 7 G HA3 -0.179 3.782 3.960 0.001 0.000 0.252 7 G C 0.961 175.832 174.900 -0.049 0.000 1.024 7 G CA 0.169 45.245 45.100 -0.039 0.000 0.755 7 G HN 1.455 nan 8.290 nan 0.000 0.507 8 G N -0.374 108.419 108.800 -0.012 0.000 2.598 8 G HA2 0.325 4.286 3.960 0.001 0.000 0.215 8 G HA3 0.325 4.286 3.960 0.001 0.000 0.215 8 G C 1.454 176.335 174.900 -0.032 0.000 1.131 8 G CA 1.544 46.631 45.100 -0.022 0.000 0.785 8 G HN 1.579 nan 8.290 nan 0.000 0.539 9 A N -0.011 122.804 122.820 -0.008 0.000 2.345 9 A HA 0.611 4.932 4.320 0.001 0.000 0.225 9 A C 1.427 178.993 177.584 -0.030 0.000 1.243 9 A CA 0.593 52.601 52.037 -0.049 0.000 0.875 9 A CB -0.006 18.959 19.000 -0.059 0.000 0.929 9 A HN 0.447 nan 8.150 nan 0.000 0.502 10 G N -1.906 106.875 108.800 -0.032 0.000 2.532 10 G HA2 0.375 4.336 3.960 0.001 0.000 0.291 10 G HA3 0.375 4.336 3.960 0.001 0.000 0.291 10 G C 0.614 175.563 174.900 0.081 0.000 1.349 10 G CA -0.152 44.958 45.100 0.017 0.000 1.038 10 G HN 0.140 nan 8.290 nan 0.000 0.518 11 F N -0.017 119.931 119.950 -0.003 0.000 2.010 11 F HA -0.077 4.450 4.527 0.001 0.000 0.296 11 F C 2.412 178.129 175.800 -0.139 0.000 1.146 11 F CA 1.675 59.664 58.000 -0.020 0.000 1.181 11 F CB -0.449 38.586 39.000 0.059 0.000 0.965 11 F HN 0.200 nan 8.300 nan 0.000 0.480 12 I N 0.156 120.432 120.570 -0.490 0.000 2.353 12 I HA -0.109 4.062 4.170 0.001 0.000 0.248 12 I C 2.725 178.593 176.117 -0.415 0.000 1.119 12 I CA 1.100 62.019 61.300 -0.635 0.000 1.417 12 I CB -1.374 36.362 38.000 -0.440 0.000 1.078 12 I HN 0.345 nan 8.210 nan 0.000 0.421 13 G N 1.079 109.716 108.800 -0.273 0.000 2.440 13 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 13 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 13 G C 1.830 176.598 174.900 -0.220 0.000 1.154 13 G CA 1.202 46.168 45.100 -0.223 0.000 0.767 13 G HN 0.505 nan 8.290 nan 0.000 0.552 14 S N 1.136 116.699 115.700 -0.230 0.000 2.402 14 S HA 0.169 4.639 4.470 0.001 0.000 0.229 14 S C 2.574 176.976 174.600 -0.331 0.000 1.021 14 S CA 1.449 59.480 58.200 -0.282 0.000 0.974 14 S CB -0.395 62.599 63.200 -0.343 0.000 0.800 14 S HN 0.597 nan 8.310 nan 0.000 0.484 15 A N 1.522 124.125 122.820 -0.362 0.000 1.898 15 A HA 0.096 4.417 4.320 0.001 0.000 0.216 15 A C 2.408 179.844 177.584 -0.248 0.000 1.181 15 A CA 1.544 53.375 52.037 -0.344 0.000 0.620 15 A CB -1.079 17.653 19.000 -0.446 0.000 0.819 15 A HN 0.447 nan 8.150 nan 0.000 0.442 16 V N -0.357 119.403 119.914 -0.257 0.000 2.295 16 V HA -0.227 3.894 4.120 0.001 0.000 0.246 16 V C 2.588 178.623 176.094 -0.097 0.000 1.049 16 V CA 2.006 64.202 62.300 -0.174 0.000 1.024 16 V CB -0.762 30.933 31.823 -0.213 0.000 0.648 16 V HN 0.372 nan 8.190 nan 0.000 0.447 17 V N -0.080 119.756 119.914 -0.131 0.000 2.295 17 V HA -0.264 3.856 4.120 0.001 0.000 0.246 17 V C 2.589 178.596 176.094 -0.145 0.000 1.049 17 V CA 2.102 64.338 62.300 -0.106 0.000 1.024 17 V CB -0.812 30.945 31.823 -0.111 0.000 0.648 17 V HN 0.470 nan 8.190 nan 0.000 0.447 18 R N -0.723 119.664 120.500 -0.188 0.000 2.081 18 R HA -0.206 4.135 4.340 0.001 0.000 0.235 18 R C 2.346 178.573 176.300 -0.122 0.000 1.131 18 R CA 1.937 57.928 56.100 -0.183 0.000 0.960 18 R CB -0.573 29.602 30.300 -0.208 0.000 0.856 18 R HN 0.669 nan 8.270 nan 0.000 0.436 19 H N 0.951 119.914 119.070 -0.178 0.000 2.321 19 H HA -0.042 4.515 4.556 0.001 0.000 0.300 19 H C 1.902 177.116 175.328 -0.190 0.000 1.087 19 H CA 1.827 57.777 56.048 -0.165 0.000 1.319 19 H CB -0.140 29.524 29.762 -0.163 0.000 1.379 19 H HN 0.073 nan 8.280 nan 0.000 0.501 20 I N 0.003 120.433 120.570 -0.233 0.000 2.179 20 I HA -0.253 3.917 4.170 0.001 0.000 0.242 20 I C 1.904 177.877 176.117 -0.240 0.000 1.088 20 I CA 0.887 62.014 61.300 -0.289 0.000 1.357 20 I CB -0.211 37.732 38.000 -0.094 0.000 1.051 20 I HN 0.325 nan 8.210 nan 0.000 0.409 21 I N 0.916 121.389 120.570 -0.162 0.000 2.252 21 I HA -0.227 3.944 4.170 0.001 0.000 0.245 21 I C 2.372 178.402 176.117 -0.144 0.000 1.102 21 I CA 1.704 62.931 61.300 -0.122 0.000 1.385 21 I CB -1.081 36.854 38.000 -0.107 0.000 1.064 21 I HN 0.274 nan 8.210 nan 0.000 0.414 22 K N 0.545 120.838 120.400 -0.177 0.000 2.116 22 K HA -0.002 4.319 4.320 0.001 0.000 0.203 22 K C 1.094 177.580 176.600 -0.191 0.000 1.052 22 K CA 0.833 57.026 56.287 -0.156 0.000 0.952 22 K CB 0.087 32.511 32.500 -0.127 0.000 0.729 22 K HN 0.315 nan 8.250 nan 0.000 0.446 23 N N 0.610 119.112 118.700 -0.329 0.000 2.177 23 N HA 0.008 4.749 4.740 0.001 0.000 0.218 23 N C -0.053 175.252 175.510 -0.342 0.000 1.182 23 N CA 0.293 53.138 53.050 -0.343 0.000 0.882 23 N CB 1.350 39.575 38.487 -0.437 0.000 1.052 23 N HN 0.223 nan 8.380 nan 0.000 0.519 24 T N -2.826 111.537 114.554 -0.318 0.000 2.804 24 T HA 0.300 4.651 4.350 0.001 0.000 0.290 24 T C 0.134 174.762 174.700 -0.120 0.000 1.099 24 T CA -0.512 61.449 62.100 -0.232 0.000 1.011 24 T CB 2.189 70.847 68.868 -0.349 0.000 1.291 24 T HN -0.297 nan 8.240 nan 0.000 0.523 25 Q N 0.313 120.081 119.800 -0.054 0.000 2.282 25 Q HA 0.245 4.586 4.340 0.001 0.000 0.206 25 Q C -0.468 175.535 176.000 0.006 0.000 0.878 25 Q CA -0.006 55.786 55.803 -0.019 0.000 0.944 25 Q CB 0.208 28.946 28.738 0.000 0.000 1.100 25 Q HN 0.631 nan 8.270 nan 0.000 0.509 26 D N 1.927 122.336 120.400 0.015 0.000 2.358 26 D HA 0.134 4.775 4.640 0.001 0.000 0.244 26 D C 0.586 176.903 176.300 0.029 0.000 1.163 26 D CA 0.345 54.373 54.000 0.047 0.000 0.945 26 D CB 1.153 42.020 40.800 0.112 0.000 1.152 26 D HN 0.051 nan 8.370 nan 0.000 0.451 27 T N -2.650 111.926 114.554 0.038 0.000 2.952 27 T HA 0.691 5.042 4.350 0.001 0.000 0.286 27 T C -0.218 174.496 174.700 0.024 0.000 1.024 27 T CA -0.796 61.326 62.100 0.037 0.000 1.029 27 T CB 1.337 70.231 68.868 0.044 0.000 1.094 27 T HN 0.078 nan 8.240 nan 0.000 0.515 28 V N 1.028 120.954 119.914 0.021 0.000 2.760 28 V HA 0.680 4.801 4.120 0.001 0.000 0.309 28 V C -0.809 175.186 176.094 -0.166 0.000 1.077 28 V CA -0.941 61.345 62.300 -0.024 0.000 0.910 28 V CB 1.935 33.808 31.823 0.084 0.000 1.008 28 V HN 0.900 nan 8.190 nan 0.000 0.424 29 V N 5.148 124.889 119.914 -0.287 0.000 2.407 29 V HA 0.509 4.630 4.120 0.001 0.000 0.291 29 V C -0.274 175.581 176.094 -0.398 0.000 1.018 29 V CA -0.328 61.646 62.300 -0.544 0.000 0.842 29 V CB 1.393 32.647 31.823 -0.950 0.000 0.996 29 V HN 0.995 nan 8.190 nan 0.000 0.426 30 N N 6.702 125.204 118.700 -0.329 0.000 2.426 30 N HA 0.457 5.198 4.740 0.001 0.000 0.257 30 N C -0.879 174.553 175.510 -0.130 0.000 1.002 30 N CA -0.614 52.384 53.050 -0.086 0.000 0.942 30 N CB 0.926 39.547 38.487 0.223 0.000 1.112 30 N HN 0.686 nan 8.380 nan 0.000 0.499 31 I N 2.801 123.292 120.570 -0.132 0.000 2.330 31 I HA 0.256 4.427 4.170 0.001 0.000 0.289 31 I C -0.514 175.600 176.117 -0.006 0.000 1.001 31 I CA -0.459 60.749 61.300 -0.153 0.000 1.193 31 I CB 1.268 39.185 38.000 -0.138 0.000 1.345 31 I HN 0.472 nan 8.210 nan 0.000 0.461 32 D N 5.817 126.253 120.400 0.061 0.000 2.990 32 D HA 0.090 4.731 4.640 0.001 0.000 0.227 32 D C 0.077 176.524 176.300 0.246 0.000 1.249 32 D CA -0.480 53.629 54.000 0.182 0.000 0.891 32 D CB 2.485 43.468 40.800 0.306 0.000 1.647 32 D HN 0.474 nan 8.370 nan 0.000 0.530 33 K N 3.105 123.605 120.400 0.167 0.000 2.366 33 K HA 0.109 4.430 4.320 0.001 0.000 0.198 33 K C 0.475 177.249 176.600 0.291 0.000 1.044 33 K CA 0.276 56.681 56.287 0.197 0.000 0.973 33 K CB -0.015 32.525 32.500 0.066 0.000 0.767 33 K HN 0.590 nan 8.250 nan 0.000 0.475 34 L N 2.363 123.689 121.223 0.170 0.000 3.664 34 L HA -0.226 4.114 4.340 0.001 0.000 0.560 34 L C 0.433 177.319 176.870 0.026 0.000 1.285 34 L CA 0.283 55.162 54.840 0.064 0.000 0.864 34 L CB -2.538 39.524 42.059 0.005 0.000 1.512 34 L HN 0.457 nan 8.230 nan 0.000 0.853 35 T N -2.777 111.738 114.554 -0.066 0.000 2.801 35 T HA 0.228 4.578 4.350 0.001 0.000 0.324 35 T C 1.279 175.873 174.700 -0.177 0.000 1.088 35 T CA 0.394 62.437 62.100 -0.095 0.000 0.975 35 T CB 0.243 69.002 68.868 -0.181 0.000 1.316 35 T HN 0.398 nan 8.240 nan 0.000 0.533 36 Y N -0.281 119.936 120.300 -0.138 0.000 2.384 36 Y HA 0.166 4.717 4.550 0.001 0.000 0.289 36 Y C 2.279 177.919 175.900 -0.434 0.000 1.152 36 Y CA 0.655 58.631 58.100 -0.207 0.000 1.258 36 Y CB -1.081 37.256 38.460 -0.205 0.000 0.979 36 Y HN 0.574 nan 8.280 nan 0.000 0.549 37 A N 1.016 122.990 122.820 -1.410 0.000 2.238 37 A HA 0.384 4.705 4.320 0.001 0.000 0.210 37 A C 1.573 178.882 177.584 -0.458 0.000 1.179 37 A CA 0.282 51.616 52.037 -1.172 0.000 0.827 37 A CB -0.898 17.337 19.000 -1.275 0.000 0.856 37 A HN 0.515 nan 8.150 nan 0.000 0.488 38 G N 0.083 108.692 108.800 -0.318 0.000 2.390 38 G HA2 0.424 4.384 3.960 0.001 0.000 0.270 38 G HA3 0.424 4.384 3.960 0.001 0.000 0.270 38 G C -0.628 174.223 174.900 -0.080 0.000 1.211 38 G CA -0.309 44.708 45.100 -0.139 0.000 0.842 38 G HN 0.152 nan 8.290 nan 0.000 0.519 39 N N 2.124 120.809 118.700 -0.025 0.000 2.629 39 N HA 0.091 4.832 4.740 0.001 0.000 0.277 39 N C 1.083 176.584 175.510 -0.014 0.000 1.188 39 N CA -0.577 52.482 53.050 0.015 0.000 0.835 39 N CB 1.447 40.033 38.487 0.164 0.000 1.420 39 N HN 0.285 nan 8.380 nan 0.000 0.542 40 L N 1.711 122.864 121.223 -0.118 0.000 2.353 40 L HA -0.049 4.292 4.340 0.001 0.000 0.220 40 L C 1.636 178.463 176.870 -0.073 0.000 1.133 40 L CA 0.979 55.703 54.840 -0.194 0.000 0.798 40 L CB 0.047 41.931 42.059 -0.292 0.000 0.922 40 L HN 0.553 nan 8.230 nan 0.000 0.445 41 E N -0.233 120.000 120.200 0.054 0.000 2.265 41 E HA -0.143 4.208 4.350 0.001 0.000 0.196 41 E C 2.052 178.820 176.600 0.279 0.000 0.996 41 E CA 1.065 57.577 56.400 0.186 0.000 0.832 41 E CB 0.046 29.907 29.700 0.269 0.000 0.756 41 E HN 0.388 nan 8.360 nan 0.000 0.491 42 S N 0.420 116.267 115.700 0.244 0.000 2.555 42 S HA 0.026 4.497 4.470 0.001 0.000 0.230 42 S C 1.448 175.792 174.600 -0.426 0.000 0.978 42 S CA 0.540 58.656 58.200 -0.141 0.000 0.934 42 S CB 0.153 63.282 63.200 -0.120 0.000 0.766 42 S HN 0.203 nan 8.310 nan 0.000 0.533 43 L N 0.310 121.386 121.223 -0.246 0.000 2.906 43 L HA 0.262 4.603 4.340 0.001 0.000 0.255 43 L C 1.605 178.323 176.870 -0.252 0.000 1.166 43 L CA -0.035 54.609 54.840 -0.325 0.000 0.977 43 L CB 0.028 41.859 42.059 -0.379 0.000 1.313 43 L HN 0.103 nan 8.230 nan 0.000 0.549 44 S N 0.393 116.017 115.700 -0.127 0.000 2.407 44 S HA -0.199 4.272 4.470 0.001 0.000 0.235 44 S C 1.292 175.843 174.600 -0.082 0.000 1.036 44 S CA 1.600 59.758 58.200 -0.069 0.000 1.013 44 S CB -0.156 63.054 63.200 0.017 0.000 0.820 44 S HN 0.482 nan 8.310 nan 0.000 0.476 45 D N 0.819 121.163 120.400 -0.093 0.000 2.348 45 D HA 0.004 4.645 4.640 0.001 0.000 0.216 45 D C 1.274 177.500 176.300 -0.124 0.000 0.970 45 D CA 0.715 54.666 54.000 -0.082 0.000 0.889 45 D CB 0.003 40.769 40.800 -0.057 0.000 0.912 45 D HN 0.630 nan 8.370 nan 0.000 0.524 46 I N -4.074 116.372 120.570 -0.206 0.000 4.442 46 I HA 0.210 4.381 4.170 0.001 0.000 0.331 46 I C 1.421 177.358 176.117 -0.300 0.000 1.364 46 I CA -0.183 60.972 61.300 -0.242 0.000 1.207 46 I CB 0.193 38.009 38.000 -0.306 0.000 1.298 46 I HN -0.346 nan 8.210 nan 0.000 0.463 47 S N 1.503 117.025 115.700 -0.297 0.000 2.440 47 S HA -0.094 4.376 4.470 0.001 0.000 0.238 47 S C 1.590 176.236 174.600 0.076 0.000 1.010 47 S CA 1.600 59.703 58.200 -0.162 0.000 0.972 47 S CB -0.292 62.853 63.200 -0.091 0.000 0.774 47 S HN 0.524 nan 8.310 nan 0.000 0.501 48 E N 1.069 121.283 120.200 0.022 0.000 2.474 48 E HA 0.170 4.521 4.350 0.001 0.000 0.194 48 E C 0.736 177.376 176.600 0.068 0.000 1.041 48 E CA -0.038 56.394 56.400 0.054 0.000 0.874 48 E CB -0.108 29.605 29.700 0.022 0.000 0.914 48 E HN 0.309 nan 8.360 nan 0.000 0.498 49 S N 2.645 118.384 115.700 0.066 0.000 2.558 49 S HA -0.035 4.436 4.470 0.001 0.000 0.288 49 S C 1.292 175.957 174.600 0.107 0.000 1.318 49 S CA -0.255 57.987 58.200 0.069 0.000 1.056 49 S CB 0.385 63.616 63.200 0.053 0.000 0.853 49 S HN 0.271 nan 8.310 nan 0.000 0.505 50 N N 4.840 123.582 118.700 0.071 0.000 2.494 50 N HA -0.060 4.681 4.740 0.001 0.000 0.182 50 N C 0.883 176.438 175.510 0.074 0.000 1.076 50 N CA 0.486 53.575 53.050 0.066 0.000 0.908 50 N CB -0.146 38.367 38.487 0.043 0.000 0.967 50 N HN 0.611 nan 8.380 nan 0.000 0.449 51 R N -0.975 119.575 120.500 0.084 0.000 2.334 51 R HA 0.102 4.442 4.340 0.001 0.000 0.220 51 R C -0.660 175.717 176.300 0.128 0.000 0.917 51 R CA -0.106 56.043 56.100 0.081 0.000 1.073 51 R CB 0.062 30.394 30.300 0.053 0.000 1.056 51 R HN 0.247 nan 8.270 nan 0.000 0.506 52 Y N 0.341 120.647 120.300 0.009 0.000 2.425 52 Y HA 0.414 4.965 4.550 0.001 0.000 0.344 52 Y C -1.297 174.624 175.900 0.035 0.000 0.969 52 Y CA -1.171 56.931 58.100 0.003 0.000 1.052 52 Y CB 1.409 39.860 38.460 -0.015 0.000 1.215 52 Y HN -0.169 nan 8.280 nan 0.000 0.451 53 N N 5.246 123.466 118.700 -0.800 0.000 2.260 53 N HA 0.287 5.028 4.740 0.001 0.000 0.293 53 N C -2.175 172.868 175.510 -0.778 0.000 1.058 53 N CA -0.439 52.274 53.050 -0.562 0.000 0.824 53 N CB 2.376 40.769 38.487 -0.157 0.000 1.551 53 N HN 0.582 nan 8.380 nan 0.000 0.475 54 F N 1.483 121.097 119.950 -0.560 0.000 2.469 54 F HA 0.425 4.953 4.527 0.001 0.000 0.332 54 F C -0.478 175.221 175.800 -0.168 0.000 1.103 54 F CA -0.517 57.273 58.000 -0.351 0.000 0.979 54 F CB 1.146 40.079 39.000 -0.112 0.000 1.137 54 F HN 0.184 nan 8.300 nan 0.000 0.463 55 E N 4.642 124.200 120.200 -1.070 0.000 2.220 55 E HA 0.082 4.433 4.350 0.001 0.000 0.256 55 E C -1.187 174.788 176.600 -1.041 0.000 0.881 55 E CA -0.440 55.474 56.400 -0.811 0.000 0.766 55 E CB 1.156 30.591 29.700 -0.441 0.000 1.187 55 E HN 0.773 nan 8.360 nan 0.000 0.419 56 H N 2.170 120.687 119.070 -0.922 0.000 3.004 56 H HA 0.460 5.017 4.556 0.001 0.000 0.267 56 H C -0.889 174.300 175.328 -0.232 0.000 1.165 56 H CA -0.240 55.523 56.048 -0.475 0.000 1.450 56 H CB 0.265 29.960 29.762 -0.111 0.000 1.488 56 H HN 0.561 nan 8.280 nan 0.000 0.478 57 A N 4.505 127.253 122.820 -0.120 0.000 2.610 57 A HA 0.221 4.542 4.320 0.001 0.000 0.291 57 A C -1.459 176.086 177.584 -0.064 0.000 1.086 57 A CA -0.969 50.985 52.037 -0.138 0.000 0.677 57 A CB 1.797 20.724 19.000 -0.122 0.000 1.278 57 A HN 0.682 nan 8.150 nan 0.000 0.414 58 D N 0.818 121.181 120.400 -0.063 0.000 2.193 58 D HA 0.380 5.021 4.640 0.001 0.000 0.244 58 D C 1.464 177.758 176.300 -0.011 0.000 1.064 58 D CA -0.367 53.618 54.000 -0.026 0.000 0.845 58 D CB 1.049 41.830 40.800 -0.031 0.000 1.148 58 D HN 0.548 nan 8.370 nan 0.000 0.464 59 I N 0.331 120.908 120.570 0.011 0.000 2.700 59 I HA -0.155 4.016 4.170 0.001 0.000 0.261 59 I C 1.469 177.583 176.117 -0.005 0.000 1.219 59 I CA 0.479 61.788 61.300 0.014 0.000 1.463 59 I CB -0.391 37.636 38.000 0.045 0.000 1.092 59 I HN 0.171 nan 8.210 nan 0.000 0.452 60 C N 1.000 120.301 119.300 0.002 0.000 2.539 60 C HA 0.042 4.503 4.460 0.001 0.000 0.268 60 C C 1.357 176.343 174.990 -0.007 0.000 1.395 60 C CA 0.105 59.125 59.018 0.004 0.000 1.757 60 C CB -1.418 26.333 27.740 0.019 0.000 1.851 60 C HN 0.493 nan 8.230 nan 0.000 0.545 61 D N 0.894 121.285 120.400 -0.015 0.000 2.551 61 D HA 0.090 4.730 4.640 0.001 0.000 0.223 61 D C 1.203 177.488 176.300 -0.024 0.000 1.144 61 D CA 0.339 54.326 54.000 -0.020 0.000 1.025 61 D CB 0.399 41.181 40.800 -0.031 0.000 1.085 61 D HN 0.217 nan 8.370 nan 0.000 0.506 62 S N 1.477 117.159 115.700 -0.030 0.000 2.372 62 S HA -0.262 4.208 4.470 0.001 0.000 0.227 62 S C 2.016 176.594 174.600 -0.038 0.000 1.044 62 S CA 1.394 59.565 58.200 -0.049 0.000 1.050 62 S CB -0.048 63.119 63.200 -0.056 0.000 0.901 62 S HN 0.661 nan 8.310 nan 0.000 0.447 63 A N 1.228 124.034 122.820 -0.023 0.000 1.877 63 A HA -0.168 4.152 4.320 0.001 0.000 0.216 63 A C 2.095 179.676 177.584 -0.005 0.000 1.186 63 A CA 2.002 54.030 52.037 -0.015 0.000 0.620 63 A CB -0.652 18.341 19.000 -0.011 0.000 0.822 63 A HN 0.475 nan 8.150 nan 0.000 0.443 64 E N -0.020 120.175 120.200 -0.007 0.000 2.072 64 E HA -0.111 4.240 4.350 0.001 0.000 0.190 64 E C 1.750 178.365 176.600 0.025 0.000 0.982 64 E CA 1.095 57.495 56.400 -0.001 0.000 0.803 64 E CB -0.228 29.458 29.700 -0.023 0.000 0.755 64 E HN 0.460 nan 8.360 nan 0.000 0.453 65 I N 0.844 121.431 120.570 0.028 0.000 2.286 65 I HA -0.205 3.966 4.170 0.001 0.000 0.248 65 I C 2.077 178.287 176.117 0.156 0.000 1.115 65 I CA 1.440 62.798 61.300 0.096 0.000 1.392 65 I CB -1.565 36.474 38.000 0.066 0.000 1.065 65 I HN 0.179 nan 8.210 nan 0.000 0.418 66 T N 0.648 115.223 114.554 0.035 0.000 2.684 66 T HA -0.221 4.130 4.350 0.001 0.000 0.267 66 T C 2.098 176.857 174.700 0.098 0.000 1.036 66 T CA 1.468 63.574 62.100 0.011 0.000 1.148 66 T CB -0.265 68.586 68.868 -0.028 0.000 0.863 66 T HN 0.278 nan 8.240 nan 0.000 0.436 67 R N 0.471 121.015 120.500 0.074 0.000 2.091 67 R HA -0.031 4.309 4.340 0.001 0.000 0.238 67 R C 2.404 178.771 176.300 0.112 0.000 1.136 67 R CA 1.303 57.447 56.100 0.073 0.000 0.959 67 R CB -0.419 29.905 30.300 0.040 0.000 0.856 67 R HN 0.413 nan 8.270 nan 0.000 0.437 68 I N 0.044 120.699 120.570 0.141 0.000 2.252 68 I HA -0.267 3.904 4.170 0.001 0.000 0.245 68 I C 1.866 178.098 176.117 0.192 0.000 1.102 68 I CA 1.131 62.539 61.300 0.179 0.000 1.385 68 I CB -0.283 37.763 38.000 0.077 0.000 1.064 68 I HN 0.114 nan 8.210 nan 0.000 0.414 69 F N 1.329 121.257 119.950 -0.036 0.000 2.134 69 F HA -0.215 4.313 4.527 0.001 0.000 0.299 69 F C 2.630 178.394 175.800 -0.059 0.000 1.097 69 F CA 1.443 59.335 58.000 -0.179 0.000 1.264 69 F CB -0.346 38.433 39.000 -0.368 0.000 1.001 69 F HN 0.038 nan 8.300 nan 0.000 0.479 70 E N -0.206 120.132 120.200 0.229 0.000 2.150 70 E HA -0.230 4.120 4.350 0.001 0.000 0.193 70 E C 2.120 178.780 176.600 0.100 0.000 0.985 70 E CA 0.863 57.380 56.400 0.195 0.000 0.814 70 E CB -0.541 29.243 29.700 0.139 0.000 0.752 70 E HN 0.555 nan 8.360 nan 0.000 0.466 71 Q N -0.488 119.340 119.800 0.046 0.000 2.049 71 Q HA -0.129 4.211 4.340 0.001 0.000 0.198 71 Q C 1.356 177.212 176.000 -0.241 0.000 0.971 71 Q CA 1.123 56.848 55.803 -0.129 0.000 0.833 71 Q CB 0.046 28.640 28.738 -0.240 0.000 0.896 71 Q HN 0.300 nan 8.270 nan 0.000 0.434 72 Y N 0.341 120.615 120.300 -0.044 0.000 2.510 72 Y HA 0.116 4.667 4.550 0.001 0.000 0.273 72 Y C 0.167 176.056 175.900 -0.018 0.000 1.119 72 Y CA 0.060 58.124 58.100 -0.061 0.000 1.286 72 Y CB 0.604 38.983 38.460 -0.134 0.000 1.061 72 Y HN 0.056 nan 8.280 nan 0.000 0.542 73 Q N 0.503 120.398 119.800 0.159 0.000 2.447 73 Q HA -0.178 4.162 4.340 0.001 0.000 0.348 73 Q C -2.601 173.548 176.000 0.248 0.000 1.421 73 Q CA 0.392 56.353 55.803 0.264 0.000 0.978 73 Q CB -1.598 27.272 28.738 0.219 0.000 1.191 73 Q HN 0.340 nan 8.270 nan 0.000 0.371 74 P HA 0.033 nan 4.420 nan 0.000 0.271 74 P C 0.225 177.755 177.300 0.384 0.000 1.218 74 P CA -0.011 63.163 63.100 0.123 0.000 0.780 74 P CB 0.738 32.358 31.700 -0.133 0.000 0.901 75 D N 0.352 120.918 120.400 0.276 0.000 2.346 75 D HA 0.222 4.863 4.640 0.001 0.000 0.206 75 D C 0.646 177.066 176.300 0.201 0.000 1.001 75 D CA 0.678 54.874 54.000 0.328 0.000 0.871 75 D CB 0.728 41.635 40.800 0.178 0.000 0.943 75 D HN 0.483 nan 8.370 nan 0.000 0.518 76 A N 0.072 122.910 122.820 0.029 0.000 2.612 76 A HA 0.559 4.880 4.320 0.001 0.000 0.293 76 A C -1.414 176.039 177.584 -0.217 0.000 1.075 76 A CA -0.532 51.344 52.037 -0.268 0.000 0.680 76 A CB 1.686 20.568 19.000 -0.197 0.000 1.279 76 A HN -0.103 nan 8.150 nan 0.000 0.411 77 V N 1.249 120.966 119.914 -0.329 0.000 2.656 77 V HA 0.628 4.748 4.120 0.001 0.000 0.307 77 V C -0.450 175.410 176.094 -0.390 0.000 1.051 77 V CA -0.207 61.898 62.300 -0.324 0.000 0.893 77 V CB 1.759 33.381 31.823 -0.335 0.000 0.999 77 V HN 0.862 nan 8.190 nan 0.000 0.426 78 M N 4.232 123.634 119.600 -0.331 0.000 2.053 78 M HA 0.386 4.867 4.480 0.001 0.000 0.297 78 M C -1.120 175.001 176.300 -0.299 0.000 0.921 78 M CA -0.573 54.514 55.300 -0.355 0.000 0.918 78 M CB 1.260 33.682 32.600 -0.296 0.000 1.499 78 M HN 0.771 nan 8.290 nan 0.000 0.422 79 H N 4.054 122.857 119.070 -0.446 0.000 2.741 79 H HA 0.405 4.962 4.556 0.001 0.000 0.282 79 H C -0.520 174.662 175.328 -0.244 0.000 1.122 79 H CA -0.214 55.666 56.048 -0.280 0.000 1.293 79 H CB 0.537 30.198 29.762 -0.169 0.000 1.415 79 H HN 0.686 nan 8.280 nan 0.000 0.472 80 L N 3.664 124.669 121.223 -0.364 0.000 2.701 80 L HA 0.423 4.764 4.340 0.001 0.000 0.238 80 L C 1.162 177.833 176.870 -0.332 0.000 1.106 80 L CA 0.373 54.980 54.840 -0.388 0.000 0.898 80 L CB 0.017 41.904 42.059 -0.285 0.000 1.188 80 L HN 0.619 nan 8.230 nan 0.000 0.508 81 A N 0.885 123.551 122.820 -0.256 0.000 2.548 81 A HA 0.577 4.898 4.320 0.001 0.000 0.247 81 A C 0.416 177.914 177.584 -0.143 0.000 1.067 81 A CA 0.855 52.822 52.037 -0.116 0.000 0.757 81 A CB -0.334 18.695 19.000 0.048 0.000 0.996 81 A HN 0.347 nan 8.150 nan 0.000 0.504 82 A N 2.506 125.265 122.820 -0.102 0.000 2.549 82 A HA 0.593 4.913 4.320 0.001 0.000 0.291 82 A C -1.010 176.506 177.584 -0.115 0.000 1.034 82 A CA -0.747 51.246 52.037 -0.073 0.000 0.655 82 A CB 0.542 19.521 19.000 -0.035 0.000 1.299 82 A HN 0.670 nan 8.150 nan 0.000 0.427 83 E N 1.186 121.268 120.200 -0.198 0.000 2.167 83 E HA 0.388 4.739 4.350 0.001 0.000 0.284 83 E C 0.675 177.211 176.600 -0.108 0.000 1.016 83 E CA 0.538 56.673 56.400 -0.441 0.000 0.817 83 E CB 1.402 30.330 29.700 -1.287 0.000 1.080 83 E HN 0.751 nan 8.360 nan 0.000 0.397 84 S N 2.218 117.918 115.700 -0.001 0.000 2.559 84 S HA 0.026 4.497 4.470 0.001 0.000 0.226 84 S C 0.366 174.841 174.600 -0.208 0.000 1.000 84 S CA -0.178 57.997 58.200 -0.041 0.000 0.948 84 S CB 0.069 63.286 63.200 0.028 0.000 0.870 84 S HN 0.409 nan 8.310 nan 0.000 0.497 85 H N 1.758 120.838 119.070 0.016 0.000 2.597 85 H HA 0.559 5.116 4.556 0.001 0.000 0.303 85 H C 1.095 176.388 175.328 -0.058 0.000 1.057 85 H CA -0.810 55.224 56.048 -0.024 0.000 1.261 85 H CB 1.047 30.817 29.762 0.014 0.000 1.397 85 H HN -0.058 nan 8.280 nan 0.000 0.461 86 V N 4.017 123.847 119.914 -0.140 0.000 2.282 86 V HA -0.299 3.821 4.120 0.001 0.000 0.249 86 V C 1.665 177.572 176.094 -0.312 0.000 1.057 86 V CA 2.301 64.500 62.300 -0.167 0.000 1.032 86 V CB -0.125 31.715 31.823 0.029 0.000 0.645 86 V HN 0.759 nan 8.190 nan 0.000 0.447 87 D N -0.394 119.677 120.400 -0.547 0.000 2.144 87 D HA -0.142 4.498 4.640 0.001 0.000 0.199 87 D C 2.397 178.617 176.300 -0.133 0.000 0.984 87 D CA 1.138 54.946 54.000 -0.319 0.000 0.834 87 D CB -0.243 40.454 40.800 -0.172 0.000 0.955 87 D HN 0.433 nan 8.370 nan 0.000 0.465 88 R N 0.593 120.889 120.500 -0.341 0.000 2.115 88 R HA -0.047 4.293 4.340 0.001 0.000 0.226 88 R C 2.413 178.656 176.300 -0.096 0.000 1.100 88 R CA 1.125 57.119 56.100 -0.176 0.000 0.980 88 R CB -0.153 30.029 30.300 -0.197 0.000 0.875 88 R HN 0.169 nan 8.270 nan 0.000 0.445 89 S N 0.587 115.977 115.700 -0.516 0.000 2.428 89 S HA -0.045 4.426 4.470 0.001 0.000 0.230 89 S C 1.956 176.334 174.600 -0.371 0.000 1.014 89 S CA 0.630 58.250 58.200 -0.967 0.000 0.957 89 S CB -0.218 62.041 63.200 -1.568 0.000 0.784 89 S HN 0.207 nan 8.310 nan 0.000 0.499 90 I N 2.356 122.790 120.570 -0.227 0.000 2.286 90 I HA -0.116 4.055 4.170 0.001 0.000 0.245 90 I C 2.833 178.912 176.117 -0.063 0.000 1.104 90 I CA 1.639 62.864 61.300 -0.125 0.000 1.397 90 I CB -0.562 37.371 38.000 -0.111 0.000 1.072 90 I HN 0.566 nan 8.210 nan 0.000 0.417 91 T N -2.803 111.741 114.554 -0.015 0.000 3.037 91 T HA 0.173 4.524 4.350 0.001 0.000 0.252 91 T C 1.123 175.854 174.700 0.053 0.000 1.073 91 T CA 0.445 62.562 62.100 0.028 0.000 1.091 91 T CB 0.284 69.195 68.868 0.073 0.000 0.935 91 T HN 0.317 nan 8.240 nan 0.000 0.488 92 G N 2.764 111.603 108.800 0.066 0.000 4.370 92 G HA2 0.471 4.432 3.960 0.001 0.000 0.295 92 G HA3 0.471 4.432 3.960 0.001 0.000 0.295 92 G C -1.634 173.370 174.900 0.173 0.000 1.312 92 G CA -1.054 44.116 45.100 0.117 0.000 0.845 92 G HN 0.088 nan 8.290 nan 0.000 0.531 93 P HA -0.091 nan 4.420 nan 0.000 0.221 93 P C 2.045 179.491 177.300 0.244 0.000 1.150 93 P CA 1.153 64.324 63.100 0.118 0.000 0.800 93 P CB 0.496 32.211 31.700 0.025 0.000 0.787 94 A N 1.353 124.279 122.820 0.177 0.000 1.892 94 A HA -0.181 4.140 4.320 0.001 0.000 0.218 94 A C 2.550 180.234 177.584 0.166 0.000 1.188 94 A CA 2.589 54.713 52.037 0.145 0.000 0.631 94 A CB -1.637 17.423 19.000 0.100 0.000 0.822 94 A HN 0.262 nan 8.150 nan 0.000 0.447 95 A N -1.623 121.309 122.820 0.188 0.000 2.019 95 A HA 0.041 4.361 4.320 0.001 0.000 0.219 95 A C 1.888 179.482 177.584 0.017 0.000 1.164 95 A CA 1.526 53.608 52.037 0.077 0.000 0.644 95 A CB -0.675 18.330 19.000 0.008 0.000 0.805 95 A HN 0.479 nan 8.150 nan 0.000 0.449 96 F N -0.136 119.861 119.950 0.078 0.000 2.187 96 F HA -0.035 4.492 4.527 0.001 0.000 0.295 96 F C 2.155 177.999 175.800 0.075 0.000 1.091 96 F CA 0.542 58.601 58.000 0.098 0.000 1.308 96 F CB -0.310 38.763 39.000 0.122 0.000 1.030 96 F HN 0.089 nan 8.300 nan 0.000 0.487 97 I N 0.463 121.179 120.570 0.244 0.000 2.179 97 I HA -0.242 3.929 4.170 0.001 0.000 0.242 97 I C 2.179 178.358 176.117 0.103 0.000 1.088 97 I CA 1.530 62.917 61.300 0.144 0.000 1.357 97 I CB -1.368 36.699 38.000 0.110 0.000 1.051 97 I HN 0.248 nan 8.210 nan 0.000 0.409 98 E N 0.292 120.547 120.200 0.090 0.000 2.017 98 E HA -0.183 4.167 4.350 0.001 0.000 0.193 98 E C 2.175 178.809 176.600 0.057 0.000 0.997 98 E CA 2.117 58.556 56.400 0.064 0.000 0.804 98 E CB -0.185 29.546 29.700 0.051 0.000 0.757 98 E HN 0.404 nan 8.360 nan 0.000 0.448 99 T N 0.981 115.555 114.554 0.034 0.000 2.770 99 T HA -0.056 4.295 4.350 0.001 0.000 0.263 99 T C 1.575 176.318 174.700 0.071 0.000 1.039 99 T CA 1.105 63.222 62.100 0.028 0.000 1.142 99 T CB -0.174 68.671 68.868 -0.038 0.000 0.868 99 T HN 0.051 nan 8.240 nan 0.000 0.435 100 N N 0.928 119.673 118.700 0.076 0.000 2.171 100 N HA 0.122 4.862 4.740 0.001 0.000 0.184 100 N C 1.802 177.386 175.510 0.125 0.000 1.021 100 N CA 0.854 53.973 53.050 0.116 0.000 0.854 100 N CB -0.168 38.396 38.487 0.129 0.000 0.994 100 N HN 0.403 nan 8.380 nan 0.000 0.426 101 I N -0.422 120.208 120.570 0.101 0.000 2.522 101 I HA -0.048 4.122 4.170 0.001 0.000 0.240 101 I C 1.901 178.067 176.117 0.081 0.000 1.078 101 I CA 0.421 61.768 61.300 0.078 0.000 1.422 101 I CB -0.446 37.593 38.000 0.065 0.000 1.188 101 I HN -0.167 nan 8.210 nan 0.000 0.442 102 V N 1.639 121.603 119.914 0.084 0.000 2.407 102 V HA -0.186 3.935 4.120 0.001 0.000 0.248 102 V C 2.590 178.764 176.094 0.134 0.000 1.055 102 V CA 2.186 64.556 62.300 0.117 0.000 1.049 102 V CB -1.495 30.382 31.823 0.089 0.000 0.662 102 V HN 0.610 nan 8.190 nan 0.000 0.455 103 G N -0.525 108.330 108.800 0.091 0.000 2.408 103 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 103 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 103 G C 1.688 176.599 174.900 0.018 0.000 1.150 103 G CA 1.431 46.569 45.100 0.064 0.000 0.776 103 G HN 0.468 nan 8.290 nan 0.000 0.542 104 T N -0.147 114.441 114.554 0.057 0.000 2.821 104 T HA -0.123 4.227 4.350 0.001 0.000 0.267 104 T C 1.938 176.502 174.700 -0.226 0.000 1.046 104 T CA 1.212 63.291 62.100 -0.036 0.000 1.139 104 T CB -0.293 68.625 68.868 0.083 0.000 0.871 104 T HN 0.399 nan 8.240 nan 0.000 0.454 105 Y N 2.423 122.563 120.300 -0.267 0.000 2.128 105 Y HA -0.067 4.483 4.550 0.001 0.000 0.284 105 Y C 2.487 178.206 175.900 -0.302 0.000 1.154 105 Y CA 0.994 58.857 58.100 -0.394 0.000 1.149 105 Y CB -0.877 37.445 38.460 -0.231 0.000 0.976 105 Y HN 0.157 nan 8.280 nan 0.000 0.505 106 A N 0.415 122.981 122.820 -0.423 0.000 1.908 106 A HA -0.195 4.126 4.320 0.001 0.000 0.218 106 A C 2.225 179.575 177.584 -0.390 0.000 1.181 106 A CA 1.882 53.660 52.037 -0.432 0.000 0.627 106 A CB -1.275 17.645 19.000 -0.134 0.000 0.818 106 A HN 0.577 nan 8.150 nan 0.000 0.445 107 L N -0.413 120.629 121.223 -0.301 0.000 2.056 107 L HA -0.035 4.305 4.340 0.001 0.000 0.207 107 L C 2.251 178.946 176.870 -0.292 0.000 1.078 107 L CA 1.509 56.217 54.840 -0.220 0.000 0.749 107 L CB -0.486 41.466 42.059 -0.178 0.000 0.901 107 L HN 0.391 nan 8.230 nan 0.000 0.433 108 L N -0.699 120.218 121.223 -0.511 0.000 2.083 108 L HA -0.181 4.160 4.340 0.001 0.000 0.209 108 L C 2.641 179.233 176.870 -0.464 0.000 1.083 108 L CA 1.090 55.499 54.840 -0.718 0.000 0.752 108 L CB -0.599 40.711 42.059 -1.248 0.000 0.899 108 L HN 0.303 nan 8.230 nan 0.000 0.433 109 E N -0.290 119.626 120.200 -0.473 0.000 2.072 109 E HA -0.152 4.199 4.350 0.001 0.000 0.191 109 E C 2.343 178.794 176.600 -0.249 0.000 0.985 109 E CA 1.067 57.308 56.400 -0.265 0.000 0.801 109 E CB -0.199 29.271 29.700 -0.385 0.000 0.750 109 E HN 0.292 nan 8.360 nan 0.000 0.452 110 V N 1.520 121.236 119.914 -0.330 0.000 2.295 110 V HA -0.244 3.877 4.120 0.001 0.000 0.246 110 V C 2.455 178.254 176.094 -0.492 0.000 1.049 110 V CA 1.802 63.856 62.300 -0.410 0.000 1.024 110 V CB -0.839 30.671 31.823 -0.521 0.000 0.648 110 V HN 0.239 nan 8.190 nan 0.000 0.447 111 A N 0.010 122.577 122.820 -0.421 0.000 1.902 111 A HA -0.258 4.063 4.320 0.001 0.000 0.217 111 A C 2.414 180.030 177.584 0.053 0.000 1.181 111 A CA 2.078 54.035 52.037 -0.134 0.000 0.623 111 A CB -0.571 18.582 19.000 0.255 0.000 0.818 111 A HN 0.499 nan 8.150 nan 0.000 0.443 112 R N 0.016 120.522 120.500 0.010 0.000 2.073 112 R HA -0.156 4.185 4.340 0.001 0.000 0.234 112 R C 2.080 178.450 176.300 0.118 0.000 1.134 112 R CA 1.927 58.099 56.100 0.120 0.000 0.952 112 R CB -0.281 30.025 30.300 0.009 0.000 0.850 112 R HN 0.519 nan 8.270 nan 0.000 0.433 113 K N -0.655 119.735 120.400 -0.017 0.000 2.057 113 K HA -0.219 4.102 4.320 0.001 0.000 0.207 113 K C 2.061 178.649 176.600 -0.020 0.000 1.049 113 K CA 1.750 58.013 56.287 -0.041 0.000 0.931 113 K CB -0.416 32.039 32.500 -0.076 0.000 0.714 113 K HN 0.246 nan 8.250 nan 0.000 0.440 114 Y N 0.345 120.559 120.300 -0.144 0.000 2.114 114 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 114 Y C 2.253 178.074 175.900 -0.132 0.000 1.143 114 Y CA 1.685 59.707 58.100 -0.130 0.000 1.135 114 Y CB -0.589 37.782 38.460 -0.149 0.000 0.980 114 Y HN 0.232 nan 8.280 nan 0.000 0.499 115 W N 1.156 122.245 121.300 -0.352 0.000 2.338 115 W HA -0.215 4.445 4.660 0.001 0.000 0.304 115 W C 2.384 178.726 176.519 -0.295 0.000 1.212 115 W CA 2.590 59.643 57.345 -0.485 0.000 1.264 115 W CB -0.776 28.486 29.460 -0.329 0.000 1.142 115 W HN 0.041 nan 8.180 nan 0.000 0.512 116 S N 0.364 115.855 115.700 -0.349 0.000 2.400 116 S HA -0.156 4.314 4.470 0.001 0.000 0.232 116 S C 1.765 176.080 174.600 -0.476 0.000 1.025 116 S CA 1.402 59.256 58.200 -0.575 0.000 0.993 116 S CB -0.750 62.310 63.200 -0.232 0.000 0.808 116 S HN 0.408 nan 8.310 nan 0.000 0.478 117 A N 0.325 122.922 122.820 -0.372 0.000 2.307 117 A HA 0.410 4.731 4.320 0.001 0.000 0.218 117 A C 0.635 178.016 177.584 -0.338 0.000 1.228 117 A CA -0.170 51.686 52.037 -0.302 0.000 0.857 117 A CB -0.140 18.733 19.000 -0.212 0.000 0.897 117 A HN 0.350 nan 8.150 nan 0.000 0.495 118 L N -0.273 120.681 121.223 -0.448 0.000 2.466 118 L HA 0.376 4.717 4.340 0.001 0.000 0.257 118 L C 1.291 178.004 176.870 -0.261 0.000 1.189 118 L CA -0.439 54.173 54.840 -0.381 0.000 0.813 118 L CB 0.467 42.275 42.059 -0.419 0.000 1.118 118 L HN 0.339 nan 8.230 nan 0.000 0.471 119 G N -0.165 108.533 108.800 -0.171 0.000 2.527 119 G HA2 0.033 3.993 3.960 0.001 0.000 0.248 119 G HA3 0.033 3.993 3.960 0.001 0.000 0.248 119 G C 0.676 175.516 174.900 -0.100 0.000 1.231 119 G CA -0.269 44.762 45.100 -0.115 0.000 0.838 119 G HN 0.902 nan 8.290 nan 0.000 0.570 120 E N 0.449 120.601 120.200 -0.081 0.000 2.113 120 E HA -0.295 4.056 4.350 0.001 0.000 0.210 120 E C 1.905 178.497 176.600 -0.013 0.000 1.040 120 E CA 2.198 58.565 56.400 -0.055 0.000 0.847 120 E CB -0.055 29.624 29.700 -0.036 0.000 0.755 120 E HN 0.719 nan 8.360 nan 0.000 0.459 121 D N 0.362 120.762 120.400 0.001 0.000 2.095 121 D HA -0.253 4.387 4.640 0.001 0.000 0.192 121 D C 2.002 178.341 176.300 0.065 0.000 0.990 121 D CA 1.309 55.329 54.000 0.033 0.000 0.836 121 D CB -0.627 40.190 40.800 0.028 0.000 0.979 121 D HN 0.173 nan 8.370 nan 0.000 0.447 122 K N 1.225 121.658 120.400 0.056 0.000 2.103 122 K HA -0.184 4.136 4.320 0.001 0.000 0.207 122 K C 2.329 179.026 176.600 0.162 0.000 1.048 122 K CA 1.245 57.596 56.287 0.107 0.000 0.930 122 K CB -0.012 32.526 32.500 0.064 0.000 0.716 122 K HN 0.022 nan 8.250 nan 0.000 0.444 123 K N 0.616 121.050 120.400 0.056 0.000 2.057 123 K HA -0.139 4.181 4.320 0.001 0.000 0.207 123 K C 1.522 178.314 176.600 0.320 0.000 1.049 123 K CA 1.832 58.154 56.287 0.058 0.000 0.931 123 K CB -0.052 32.300 32.500 -0.246 0.000 0.714 123 K HN 0.260 nan 8.250 nan 0.000 0.440 124 N N 0.072 118.899 118.700 0.212 0.000 2.244 124 N HA -0.076 4.664 4.740 0.001 0.000 0.183 124 N C 0.986 176.647 175.510 0.252 0.000 1.016 124 N CA 0.691 53.883 53.050 0.236 0.000 0.866 124 N CB 0.056 38.627 38.487 0.140 0.000 0.980 124 N HN 0.241 nan 8.380 nan 0.000 0.430 125 N N 0.192 119.037 118.700 0.241 0.000 2.373 125 N HA -0.022 4.718 4.740 0.001 0.000 0.181 125 N C -0.015 175.650 175.510 0.259 0.000 1.082 125 N CA -0.022 53.152 53.050 0.206 0.000 0.885 125 N CB -0.007 38.572 38.487 0.153 0.000 0.977 125 N HN 0.118 nan 8.380 nan 0.000 0.462 126 F N 2.755 122.846 119.950 0.235 0.000 2.595 126 F HA 0.086 4.614 4.527 0.001 0.000 0.359 126 F C 0.408 176.326 175.800 0.196 0.000 1.147 126 F CA 0.145 58.308 58.000 0.270 0.000 1.341 126 F CB 0.527 39.800 39.000 0.454 0.000 1.104 126 F HN -0.216 nan 8.300 nan 0.000 0.603 127 R N 5.855 125.926 120.500 -0.716 0.000 2.604 127 R HA 0.282 4.623 4.340 0.001 0.000 0.281 127 R C -1.984 173.960 176.300 -0.593 0.000 1.020 127 R CA -0.814 55.020 56.100 -0.443 0.000 0.899 127 R CB 1.579 31.753 30.300 -0.210 0.000 1.205 127 R HN 0.689 nan 8.270 nan 0.000 0.450 128 F N 3.161 122.913 119.950 -0.331 0.000 2.366 128 F HA 0.298 4.826 4.527 0.001 0.000 0.366 128 F C -0.125 175.701 175.800 0.043 0.000 1.096 128 F CA -0.621 57.305 58.000 -0.122 0.000 1.060 128 F CB 0.550 39.569 39.000 0.031 0.000 1.282 128 F HN 0.474 nan 8.300 nan 0.000 0.450 129 H N 4.811 123.737 119.070 -0.240 0.000 2.640 129 H HA 0.204 4.760 4.556 0.001 0.000 0.297 129 H C -1.030 174.255 175.328 -0.071 0.000 1.073 129 H CA -0.761 55.233 56.048 -0.090 0.000 1.305 129 H CB 0.409 30.081 29.762 -0.149 0.000 1.404 129 H HN 0.733 nan 8.280 nan 0.000 0.459 130 H N 5.296 124.545 119.070 0.298 0.000 2.594 130 H HA 0.212 4.769 4.556 0.001 0.000 0.304 130 H C -0.885 174.492 175.328 0.081 0.000 1.068 130 H CA -0.614 55.555 56.048 0.201 0.000 1.308 130 H CB 0.197 30.165 29.762 0.342 0.000 1.409 130 H HN 0.541 nan 8.280 nan 0.000 0.460 131 I N 4.425 124.691 120.570 -0.505 0.000 2.352 131 I HA 0.201 4.371 4.170 0.001 0.000 0.290 131 I C 0.443 176.251 176.117 -0.515 0.000 1.036 131 I CA 0.521 61.558 61.300 -0.438 0.000 1.336 131 I CB 0.889 38.621 38.000 -0.447 0.000 1.407 131 I HN 0.547 nan 8.210 nan 0.000 0.497 132 S N 3.442 118.968 115.700 -0.289 0.000 2.851 132 S HA 0.720 5.191 4.470 0.001 0.000 0.317 132 S C -0.479 174.021 174.600 -0.166 0.000 1.144 132 S CA -0.433 57.613 58.200 -0.257 0.000 0.862 132 S CB 1.711 64.789 63.200 -0.203 0.000 1.259 132 S HN 0.618 nan 8.310 nan 0.000 0.564 133 T N -0.043 114.378 114.554 -0.222 0.000 2.924 133 T HA 0.381 4.731 4.350 0.001 0.000 0.291 133 T C 0.111 174.579 174.700 -0.388 0.000 1.045 133 T CA -0.307 61.660 62.100 -0.222 0.000 1.015 133 T CB 1.034 69.830 68.868 -0.120 0.000 1.103 133 T HN 0.699 nan 8.240 nan 0.000 0.496 134 D N 1.387 121.581 120.400 -0.344 0.000 2.348 134 D HA -0.063 4.578 4.640 0.001 0.000 0.216 134 D C 1.173 177.010 176.300 -0.770 0.000 0.970 134 D CA 0.790 54.524 54.000 -0.443 0.000 0.889 134 D CB -0.099 40.612 40.800 -0.149 0.000 0.912 134 D HN 0.773 nan 8.370 nan 0.000 0.524 135 E N 0.413 120.206 120.200 -0.678 0.000 2.338 135 E HA -0.102 4.249 4.350 0.001 0.000 0.197 135 E C 2.257 178.520 176.600 -0.562 0.000 1.007 135 E CA 0.953 56.979 56.400 -0.624 0.000 0.849 135 E CB -0.017 29.519 29.700 -0.274 0.000 0.774 135 E HN 0.414 nan 8.360 nan 0.000 0.506 136 V N -1.600 117.832 119.914 -0.804 0.000 2.720 136 V HA -0.243 3.877 4.120 0.001 0.000 0.256 136 V C 1.652 177.211 176.094 -0.892 0.000 1.082 136 V CA 1.368 63.081 62.300 -0.980 0.000 1.101 136 V CB -1.067 29.832 31.823 -1.540 0.000 0.693 136 V HN 0.245 nan 8.190 nan 0.000 0.479 137 Y N 2.124 121.986 120.300 -0.731 0.000 2.583 137 Y HA 0.447 4.998 4.550 0.001 0.000 0.293 137 Y C 1.895 177.663 175.900 -0.221 0.000 1.157 137 Y CA 0.375 58.138 58.100 -0.562 0.000 1.315 137 Y CB -0.184 37.593 38.460 -1.138 0.000 1.021 137 Y HN 0.613 nan 8.280 nan 0.000 0.536 138 G N 0.487 109.272 108.800 -0.025 0.000 2.527 138 G HA2 -0.273 3.688 3.960 0.001 0.000 0.227 138 G HA3 -0.273 3.688 3.960 0.001 0.000 0.227 138 G C -1.344 173.824 174.900 0.447 0.000 1.291 138 G CA -0.270 44.942 45.100 0.188 0.000 0.904 138 G HN 0.214 nan 8.290 nan 0.000 0.577 139 D N -0.418 120.216 120.400 0.390 0.000 2.268 139 D HA 0.732 5.372 4.640 0.001 0.000 0.249 139 D C 0.332 176.814 176.300 0.303 0.000 1.008 139 D CA -0.431 53.800 54.000 0.386 0.000 0.939 139 D CB 1.198 42.126 40.800 0.213 0.000 1.170 139 D HN 0.528 nan 8.370 nan 0.000 0.468 140 L N 2.166 123.490 121.223 0.168 0.000 2.322 140 L HA 0.507 4.848 4.340 0.001 0.000 0.269 140 L C -2.067 174.813 176.870 0.017 0.000 1.012 140 L CA -2.098 52.755 54.840 0.023 0.000 0.815 140 L CB 1.909 43.840 42.059 -0.213 0.000 1.295 140 L HN 0.292 nan 8.230 nan 0.000 0.438 141 P HA -0.016 nan 4.420 nan 0.000 0.266 141 P C -1.053 176.260 177.300 0.022 0.000 1.195 141 P CA 0.159 63.276 63.100 0.027 0.000 0.768 141 P CB 0.263 31.971 31.700 0.013 0.000 0.838 142 H N 4.691 123.740 119.070 -0.036 0.000 2.481 142 H HA 0.194 4.750 4.556 0.001 0.000 0.339 142 H C -1.684 173.625 175.328 -0.031 0.000 1.131 142 H CA -2.117 53.906 56.048 -0.043 0.000 1.301 142 H CB 1.246 30.981 29.762 -0.046 0.000 1.476 142 H HN 0.221 nan 8.280 nan 0.000 0.529 143 P HA -0.173 nan 4.420 nan 0.000 0.217 143 P C 0.455 177.827 177.300 0.121 0.000 1.148 143 P CA 1.724 64.792 63.100 -0.054 0.000 0.828 143 P CB 0.106 31.710 31.700 -0.160 0.000 0.783 144 D N -1.403 119.210 120.400 0.356 0.000 2.319 144 D HA -0.063 4.577 4.640 0.001 0.000 0.230 144 D C 0.918 177.275 176.300 0.096 0.000 1.094 144 D CA 0.397 54.505 54.000 0.180 0.000 0.856 144 D CB -0.680 40.192 40.800 0.121 0.000 0.915 144 D HN 0.243 nan 8.370 nan 0.000 0.517 145 E N -0.458 119.803 120.200 0.102 0.000 2.539 145 E HA 0.156 4.507 4.350 0.001 0.000 0.215 145 E C 0.364 176.987 176.600 0.039 0.000 0.965 145 E CA -0.083 56.350 56.400 0.055 0.000 1.019 145 E CB 1.499 31.235 29.700 0.060 0.000 1.059 145 E HN 0.296 nan 8.360 nan 0.000 0.496 146 V N -1.714 118.223 119.914 0.038 0.000 3.126 146 V HA 0.399 4.520 4.120 0.001 0.000 0.314 146 V C -0.296 175.808 176.094 0.018 0.000 1.138 146 V CA -1.259 61.054 62.300 0.022 0.000 1.034 146 V CB 1.967 33.798 31.823 0.013 0.000 1.075 146 V HN 0.006 nan 8.190 nan 0.000 0.442 147 E N 2.229 122.436 120.200 0.012 0.000 2.414 147 E HA 0.001 4.352 4.350 0.001 0.000 0.263 147 E C 0.874 177.479 176.600 0.007 0.000 1.000 147 E CA 0.175 56.581 56.400 0.010 0.000 0.914 147 E CB 0.573 30.278 29.700 0.007 0.000 0.948 147 E HN 0.863 nan 8.360 nan 0.000 0.444 148 N N 2.987 121.692 118.700 0.008 0.000 2.680 148 N HA -0.140 4.600 4.740 0.001 0.000 0.197 148 N C 0.687 176.198 175.510 0.002 0.000 1.288 148 N CA 0.588 53.642 53.050 0.006 0.000 0.924 148 N CB 0.331 38.823 38.487 0.008 0.000 1.025 148 N HN 0.250 nan 8.380 nan 0.000 0.447 149 S N -0.329 115.372 115.700 0.002 0.000 2.670 149 S HA 0.087 4.557 4.470 0.001 0.000 0.241 149 S C 0.601 175.201 174.600 -0.000 0.000 1.077 149 S CA -0.179 58.021 58.200 0.001 0.000 0.899 149 S CB -0.201 63.001 63.200 0.002 0.000 0.835 149 S HN 0.227 nan 8.310 nan 0.000 0.481 150 V N 2.681 122.595 119.914 -0.000 0.000 2.843 150 V HA 0.420 4.541 4.120 0.001 0.000 0.305 150 V C 0.003 176.094 176.094 -0.006 0.000 1.065 150 V CA -0.235 62.064 62.300 -0.001 0.000 1.116 150 V CB 0.341 32.164 31.823 0.000 0.000 0.968 150 V HN 0.274 nan 8.190 nan 0.000 0.487 151 T N 6.712 121.263 114.554 -0.006 0.000 2.794 151 T HA 0.451 4.801 4.350 0.001 0.000 0.296 151 T C 0.134 174.824 174.700 -0.017 0.000 0.949 151 T CA -0.220 61.874 62.100 -0.010 0.000 1.101 151 T CB 0.343 69.209 68.868 -0.005 0.000 0.905 151 T HN 0.601 nan 8.240 nan 0.000 0.516 152 L N 6.466 127.672 121.223 -0.029 0.000 2.416 152 L HA 0.274 4.615 4.340 0.001 0.000 0.272 152 L C -1.272 175.567 176.870 -0.051 0.000 1.161 152 L CA -1.710 53.102 54.840 -0.046 0.000 0.845 152 L CB -0.006 42.010 42.059 -0.073 0.000 1.119 152 L HN 0.425 nan 8.230 nan 0.000 0.464 153 P HA 0.314 nan 4.420 nan 0.000 0.274 153 P C -0.997 176.228 177.300 -0.125 0.000 1.237 153 P CA -0.319 62.743 63.100 -0.063 0.000 0.793 153 P CB 1.294 32.968 31.700 -0.043 0.000 0.977 154 L N 0.379 121.534 121.223 -0.113 0.000 2.309 154 L HA 0.490 4.831 4.340 0.001 0.000 0.261 154 L C 0.280 177.071 176.870 -0.131 0.000 1.021 154 L CA -1.174 53.558 54.840 -0.179 0.000 0.823 154 L CB 1.281 43.295 42.059 -0.075 0.000 1.366 154 L HN 0.267 nan 8.230 nan 0.000 0.423 155 F N 0.626 120.493 119.950 -0.138 0.000 2.467 155 F HA 0.292 4.820 4.527 0.001 0.000 0.362 155 F C 0.878 176.491 175.800 -0.312 0.000 1.090 155 F CA -0.437 57.369 58.000 -0.324 0.000 1.202 155 F CB 1.437 40.239 39.000 -0.331 0.000 1.113 155 F HN 0.473 nan 8.300 nan 0.000 0.541 156 T N -0.989 113.463 114.554 -0.171 0.000 2.927 156 T HA 0.294 4.645 4.350 0.001 0.000 0.286 156 T C 0.603 175.212 174.700 -0.152 0.000 1.040 156 T CA -0.844 61.200 62.100 -0.093 0.000 1.010 156 T CB 1.647 70.499 68.868 -0.028 0.000 1.177 156 T HN 0.459 nan 8.240 nan 0.000 0.546 157 E N 0.385 120.585 120.200 0.000 0.000 2.401 157 E HA 0.013 4.364 4.350 0.001 0.000 0.199 157 E C 1.740 178.393 176.600 0.090 0.000 1.023 157 E CA 1.423 57.874 56.400 0.085 0.000 0.859 157 E CB -0.292 29.439 29.700 0.051 0.000 0.780 157 E HN 0.859 nan 8.360 nan 0.000 0.523 158 T N -3.534 111.037 114.554 0.029 0.000 3.054 158 T HA 0.131 4.482 4.350 0.001 0.000 0.255 158 T C 0.761 175.492 174.700 0.050 0.000 1.035 158 T CA -0.413 61.713 62.100 0.043 0.000 0.941 158 T CB 0.100 68.981 68.868 0.022 0.000 1.026 158 T HN -0.194 nan 8.240 nan 0.000 0.533 159 T N 3.528 118.074 114.554 -0.014 0.000 2.916 159 T HA 0.520 4.871 4.350 0.001 0.000 0.303 159 T C 0.657 175.494 174.700 0.228 0.000 1.025 159 T CA -0.198 61.900 62.100 -0.003 0.000 1.142 159 T CB 0.515 69.208 68.868 -0.291 0.000 0.947 159 T HN 0.595 nan 8.240 nan 0.000 0.544 160 A N 3.469 126.416 122.820 0.212 0.000 2.462 160 A HA 0.370 4.691 4.320 0.001 0.000 0.243 160 A C -0.259 177.576 177.584 0.418 0.000 1.076 160 A CA -0.345 51.847 52.037 0.258 0.000 0.773 160 A CB -0.137 18.960 19.000 0.162 0.000 1.010 160 A HN 0.706 nan 8.150 nan 0.000 0.493 161 Y N 0.159 120.547 120.300 0.146 0.000 2.425 161 Y HA 0.343 4.894 4.550 0.001 0.000 0.331 161 Y C 0.917 176.858 175.900 0.069 0.000 1.157 161 Y CA 0.201 58.342 58.100 0.068 0.000 1.372 161 Y CB 0.865 39.343 38.460 0.030 0.000 1.253 161 Y HN 0.796 nan 8.280 nan 0.000 0.536 162 A N 5.029 127.930 122.820 0.135 0.000 3.411 162 A HA 0.281 4.602 4.320 0.001 0.000 0.238 162 A C -2.854 174.755 177.584 0.043 0.000 1.140 162 A CA -1.068 51.033 52.037 0.106 0.000 0.980 162 A CB -0.212 18.868 19.000 0.134 0.000 1.371 162 A HN 0.425 nan 8.150 nan 0.000 0.700 163 P HA 0.130 nan 4.420 nan 0.000 0.264 163 P C 0.583 177.891 177.300 0.014 0.000 1.193 163 P CA 0.555 63.621 63.100 -0.055 0.000 0.763 163 P CB 1.435 33.063 31.700 -0.120 0.000 0.810 164 S N 0.891 116.619 115.700 0.047 0.000 2.470 164 S HA 0.029 4.499 4.470 0.001 0.000 0.222 164 S C 1.121 175.751 174.600 0.049 0.000 1.024 164 S CA 0.251 58.493 58.200 0.070 0.000 0.931 164 S CB -0.047 63.226 63.200 0.121 0.000 0.791 164 S HN 0.748 nan 8.310 nan 0.000 0.513 165 S N 0.756 116.481 115.700 0.043 0.000 2.704 165 S HA 0.518 4.989 4.470 0.001 0.000 0.305 165 S C -2.621 171.965 174.600 -0.024 0.000 1.107 165 S CA -1.435 56.775 58.200 0.017 0.000 0.993 165 S CB 1.365 64.598 63.200 0.055 0.000 1.110 165 S HN -0.188 nan 8.310 nan 0.000 0.534 166 P HA -0.088 nan 4.420 nan 0.000 0.217 166 P C 1.118 178.372 177.300 -0.076 0.000 1.150 166 P CA 0.955 64.004 63.100 -0.085 0.000 0.832 166 P CB -0.177 31.433 31.700 -0.150 0.000 0.787 167 Y N 1.370 121.514 120.300 -0.261 0.000 2.089 167 Y HA -0.242 4.308 4.550 0.001 0.000 0.282 167 Y C 2.381 178.295 175.900 0.023 0.000 1.139 167 Y CA 2.315 60.358 58.100 -0.094 0.000 1.123 167 Y CB -1.185 37.222 38.460 -0.089 0.000 0.980 167 Y HN -0.006 nan 8.280 nan 0.000 0.493 168 S N 0.430 115.943 115.700 -0.310 0.000 2.423 168 S HA -0.105 4.366 4.470 0.001 0.000 0.231 168 S C 2.179 176.590 174.600 -0.314 0.000 1.014 168 S CA 0.807 58.738 58.200 -0.449 0.000 0.965 168 S CB -1.048 62.027 63.200 -0.208 0.000 0.785 168 S HN 0.564 nan 8.310 nan 0.000 0.495 169 A N 1.716 124.437 122.820 -0.164 0.000 1.930 169 A HA 0.068 4.389 4.320 0.001 0.000 0.217 169 A C 2.424 179.959 177.584 -0.080 0.000 1.175 169 A CA 1.581 53.562 52.037 -0.093 0.000 0.627 169 A CB -1.056 17.927 19.000 -0.028 0.000 0.815 169 A HN 0.536 nan 8.150 nan 0.000 0.443 170 S N -0.121 115.536 115.700 -0.071 0.000 2.368 170 S HA -0.104 4.366 4.470 0.001 0.000 0.224 170 S C 2.011 176.572 174.600 -0.064 0.000 1.029 170 S CA 1.300 59.498 58.200 -0.003 0.000 0.988 170 S CB -0.135 63.141 63.200 0.127 0.000 0.838 170 S HN 0.462 nan 8.310 nan 0.000 0.462 171 K N 1.770 122.039 120.400 -0.219 0.000 2.062 171 K HA 0.178 4.499 4.320 0.001 0.000 0.205 171 K C 2.323 178.805 176.600 -0.197 0.000 1.051 171 K CA 1.095 57.249 56.287 -0.223 0.000 0.941 171 K CB -0.829 31.406 32.500 -0.442 0.000 0.719 171 K HN 0.335 nan 8.250 nan 0.000 0.440 172 A N 1.317 123.963 122.820 -0.290 0.000 1.908 172 A HA -0.162 4.159 4.320 0.001 0.000 0.218 172 A C 2.433 179.903 177.584 -0.190 0.000 1.181 172 A CA 2.189 54.037 52.037 -0.315 0.000 0.627 172 A CB -0.650 18.184 19.000 -0.276 0.000 0.818 172 A HN 0.257 nan 8.150 nan 0.000 0.445 173 S N 0.390 116.057 115.700 -0.055 0.000 2.368 173 S HA -0.184 4.287 4.470 0.001 0.000 0.225 173 S C 2.390 177.007 174.600 0.028 0.000 1.030 173 S CA 1.773 60.007 58.200 0.057 0.000 0.999 173 S CB -0.508 62.734 63.200 0.070 0.000 0.844 173 S HN 0.927 nan 8.310 nan 0.000 0.459 174 S N 2.196 117.898 115.700 0.004 0.000 2.382 174 S HA -0.183 4.287 4.470 0.001 0.000 0.228 174 S C 1.345 175.856 174.600 -0.148 0.000 1.027 174 S CA 1.449 59.635 58.200 -0.024 0.000 0.991 174 S CB -0.654 62.617 63.200 0.119 0.000 0.823 174 S HN 0.328 nan 8.310 nan 0.000 0.469 175 D N 1.270 121.644 120.400 -0.044 0.000 2.123 175 D HA -0.097 4.544 4.640 0.001 0.000 0.196 175 D C 1.969 178.261 176.300 -0.013 0.000 0.992 175 D CA 1.496 55.485 54.000 -0.019 0.000 0.833 175 D CB -0.593 40.273 40.800 0.110 0.000 0.954 175 D HN 0.513 nan 8.370 nan 0.000 0.455 176 H N 0.155 119.254 119.070 0.049 0.000 2.353 176 H HA -0.009 4.548 4.556 0.001 0.000 0.300 176 H C 2.410 177.757 175.328 0.031 0.000 1.090 176 H CA 0.609 56.666 56.048 0.015 0.000 1.327 176 H CB -0.542 29.236 29.762 0.026 0.000 1.383 176 H HN 0.190 nan 8.280 nan 0.000 0.508 177 L N -0.233 121.061 121.223 0.117 0.000 2.046 177 L HA -0.151 4.190 4.340 0.001 0.000 0.208 177 L C 2.670 179.546 176.870 0.010 0.000 1.077 177 L CA 0.743 55.613 54.840 0.050 0.000 0.747 177 L CB -0.527 41.416 42.059 -0.192 0.000 0.896 177 L HN 0.062 nan 8.230 nan 0.000 0.432 178 V N -0.060 119.769 119.914 -0.143 0.000 2.287 178 V HA -0.290 3.831 4.120 0.001 0.000 0.248 178 V C 2.655 178.770 176.094 0.035 0.000 1.053 178 V CA 1.814 64.023 62.300 -0.151 0.000 1.027 178 V CB -0.643 31.052 31.823 -0.215 0.000 0.646 178 V HN 0.428 nan 8.190 nan 0.000 0.447 179 R N -0.026 120.515 120.500 0.068 0.000 2.092 179 R HA -0.039 4.302 4.340 0.001 0.000 0.231 179 R C 2.410 178.771 176.300 0.101 0.000 1.119 179 R CA 1.337 57.483 56.100 0.078 0.000 0.970 179 R CB -0.554 29.784 30.300 0.063 0.000 0.864 179 R HN 0.535 nan 8.270 nan 0.000 0.440 180 A N 0.666 123.588 122.820 0.170 0.000 1.930 180 A HA -0.145 4.176 4.320 0.001 0.000 0.217 180 A C 1.830 179.506 177.584 0.154 0.000 1.175 180 A CA 0.675 52.800 52.037 0.147 0.000 0.627 180 A CB -0.767 18.363 19.000 0.217 0.000 0.815 180 A HN 0.459 nan 8.150 nan 0.000 0.443 181 W N -0.111 121.183 121.300 -0.009 0.000 2.402 181 W HA -0.159 4.502 4.660 0.001 0.000 0.286 181 W C 2.523 179.055 176.519 0.022 0.000 1.221 181 W CA 1.537 58.939 57.345 0.094 0.000 1.257 181 W CB -0.051 29.417 29.460 0.014 0.000 1.120 181 W HN 0.454 nan 8.180 nan 0.000 0.551 182 R N 1.265 121.848 120.500 0.138 0.000 2.062 182 R HA -0.165 4.175 4.340 0.001 0.000 0.231 182 R C 2.204 178.493 176.300 -0.019 0.000 1.136 182 R CA 1.849 57.962 56.100 0.022 0.000 0.948 182 R CB -0.990 29.320 30.300 0.016 0.000 0.845 182 R HN -0.179 nan 8.270 nan 0.000 0.430 183 R N -0.267 120.212 120.500 -0.035 0.000 2.081 183 R HA 0.002 4.342 4.340 0.001 0.000 0.235 183 R C 1.832 178.041 176.300 -0.151 0.000 1.131 183 R CA 2.454 58.509 56.100 -0.075 0.000 0.960 183 R CB -0.865 29.392 30.300 -0.072 0.000 0.856 183 R HN 0.385 nan 8.270 nan 0.000 0.436 184 T N -0.665 113.717 114.554 -0.286 0.000 2.851 184 T HA -0.017 4.334 4.350 0.001 0.000 0.262 184 T C 0.808 175.171 174.700 -0.562 0.000 1.043 184 T CA 1.409 63.181 62.100 -0.546 0.000 1.140 184 T CB -0.197 68.088 68.868 -0.973 0.000 0.872 184 T HN 0.243 nan 8.240 nan 0.000 0.446 185 Y N -0.045 120.173 120.300 -0.136 0.000 2.462 185 Y HA 0.451 5.002 4.550 0.001 0.000 0.253 185 Y C 1.962 177.914 175.900 0.088 0.000 1.095 185 Y CA -0.258 57.820 58.100 -0.037 0.000 1.283 185 Y CB 0.141 38.552 38.460 -0.083 0.000 1.138 185 Y HN 0.299 nan 8.280 nan 0.000 0.522 186 G N 0.567 109.429 108.800 0.102 0.000 2.175 186 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 186 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 186 G C -0.014 174.709 174.900 -0.295 0.000 0.982 186 G CA -0.060 45.085 45.100 0.075 0.000 0.641 186 G HN 0.222 nan 8.290 nan 0.000 0.527 187 L N 2.296 123.209 121.223 -0.517 0.000 2.601 187 L HA 0.440 4.780 4.340 0.001 0.000 0.277 187 L C -1.745 174.857 176.870 -0.447 0.000 1.219 187 L CA -1.101 53.203 54.840 -0.894 0.000 0.915 187 L CB 0.284 42.108 42.059 -0.391 0.000 1.160 187 L HN -0.041 nan 8.230 nan 0.000 0.494 188 P HA 0.138 nan 4.420 nan 0.000 0.256 188 P C -0.990 176.306 177.300 -0.008 0.000 1.688 188 P CA -0.177 62.861 63.100 -0.104 0.000 1.162 188 P CB -0.224 31.477 31.700 0.001 0.000 1.870 189 T N 0.763 115.329 114.554 0.021 0.000 2.943 189 T HA 0.755 5.106 4.350 0.001 0.000 0.284 189 T C -0.113 174.654 174.700 0.113 0.000 1.015 189 T CA -0.814 61.361 62.100 0.125 0.000 1.042 189 T CB 1.138 70.072 68.868 0.108 0.000 1.055 189 T HN 0.020 nan 8.240 nan 0.000 0.500 190 I N 0.993 121.666 120.570 0.170 0.000 2.656 190 I HA 0.504 4.675 4.170 0.001 0.000 0.292 190 I C -1.129 175.118 176.117 0.216 0.000 1.144 190 I CA -1.321 60.049 61.300 0.116 0.000 1.038 190 I CB 2.650 40.651 38.000 0.002 0.000 1.244 190 I HN 0.440 nan 8.210 nan 0.000 0.420 191 V N 3.368 123.390 119.914 0.180 0.000 2.604 191 V HA 0.615 4.736 4.120 0.001 0.000 0.305 191 V C -0.121 176.093 176.094 0.200 0.000 1.043 191 V CA -0.472 61.976 62.300 0.246 0.000 0.888 191 V CB 2.184 34.138 31.823 0.217 0.000 0.995 191 V HN 0.872 nan 8.190 nan 0.000 0.429 192 T N 1.064 115.750 114.554 0.220 0.000 2.863 192 T HA 0.668 5.019 4.350 0.001 0.000 0.285 192 T C -0.749 173.996 174.700 0.075 0.000 1.009 192 T CA -0.876 61.333 62.100 0.182 0.000 0.989 192 T CB 1.535 70.556 68.868 0.255 0.000 1.004 192 T HN 0.547 nan 8.240 nan 0.000 0.455 193 N N 1.141 119.868 118.700 0.046 0.000 2.491 193 N HA 0.573 5.314 4.740 0.001 0.000 0.274 193 N C -0.453 175.031 175.510 -0.043 0.000 1.023 193 N CA -0.712 52.310 53.050 -0.048 0.000 0.902 193 N CB 1.194 39.624 38.487 -0.095 0.000 1.267 193 N HN 1.046 nan 8.380 nan 0.000 0.503 194 C N 0.568 119.797 119.300 -0.117 0.000 2.486 194 C HA 0.862 5.323 4.460 0.001 0.000 0.348 194 C C 1.076 175.974 174.990 -0.154 0.000 1.203 194 C CA -0.892 58.006 59.018 -0.200 0.000 1.911 194 C CB 0.713 28.122 27.740 -0.552 0.000 2.340 194 C HN 0.706 nan 8.230 nan 0.000 0.511 195 S N 1.511 117.140 115.700 -0.117 0.000 2.640 195 S HA 0.230 4.701 4.470 0.001 0.000 0.262 195 S C -0.001 174.561 174.600 -0.063 0.000 1.232 195 S CA -0.355 57.807 58.200 -0.063 0.000 0.988 195 S CB -0.070 63.113 63.200 -0.028 0.000 1.034 195 S HN 0.889 nan 8.310 nan 0.000 0.569 196 N N 1.634 120.282 118.700 -0.085 0.000 2.412 196 N HA 0.023 4.764 4.740 0.001 0.000 0.254 196 N C -0.365 175.292 175.510 0.245 0.000 1.232 196 N CA 0.501 53.535 53.050 -0.025 0.000 0.880 196 N CB -0.050 38.116 38.487 -0.536 0.000 1.076 196 N HN 0.575 nan 8.380 nan 0.000 0.458 197 N N 0.856 119.797 118.700 0.402 0.000 2.443 197 N HA 0.407 5.148 4.740 0.001 0.000 0.293 197 N C -1.252 174.715 175.510 0.762 0.000 1.159 197 N CA -0.442 52.893 53.050 0.474 0.000 0.904 197 N CB 1.459 40.101 38.487 0.258 0.000 1.214 197 N HN 0.483 nan 8.380 nan 0.000 0.513 198 Y N -1.980 118.624 120.300 0.506 0.000 2.656 198 Y HA 0.730 5.280 4.550 0.001 0.000 0.334 198 Y C -0.220 175.860 175.900 0.300 0.000 1.179 198 Y CA -0.719 57.629 58.100 0.415 0.000 1.050 198 Y CB 1.013 39.720 38.460 0.412 0.000 1.308 198 Y HN 0.757 nan 8.280 nan 0.000 0.456 199 G N 0.318 109.212 108.800 0.156 0.000 2.302 199 G HA2 0.245 4.205 3.960 0.001 0.000 0.276 199 G HA3 0.245 4.205 3.960 0.001 0.000 0.276 199 G C -3.435 171.387 174.900 -0.131 0.000 1.316 199 G CA -1.012 44.012 45.100 -0.128 0.000 0.988 199 G HN 0.578 nan 8.290 nan 0.000 0.479 200 P HA 0.390 nan 4.420 nan 0.000 0.267 200 P C -0.481 176.164 177.300 -1.093 0.000 1.200 200 P CA 0.910 63.074 63.100 -1.560 0.000 0.772 200 P CB -0.136 30.480 31.700 -1.807 0.000 0.855 201 Y N -2.503 116.667 120.300 -1.884 0.000 4.177 201 Y HA -0.282 4.269 4.550 0.001 0.000 0.227 201 Y C 0.652 176.447 175.900 -0.175 0.000 1.154 201 Y CA 0.450 57.830 58.100 -1.200 0.000 1.887 201 Y CB -2.842 35.191 38.460 -0.712 0.000 1.594 201 Y HN 0.534 nan 8.280 nan 0.000 0.668 202 H N 0.033 118.984 119.070 -0.199 0.000 2.690 202 H HA 0.265 4.822 4.556 0.001 0.000 0.314 202 H C 0.174 175.600 175.328 0.162 0.000 1.069 202 H CA -0.958 54.822 56.048 -0.448 0.000 1.436 202 H CB 0.432 29.765 29.762 -0.715 0.000 1.462 202 H HN 0.133 nan 8.280 nan 0.000 0.511 203 F N 7.230 127.299 119.950 0.198 0.000 2.543 203 F HA 0.135 4.663 4.527 0.001 0.000 0.375 203 F C -1.678 174.106 175.800 -0.026 0.000 1.075 203 F CA -2.353 55.745 58.000 0.164 0.000 1.225 203 F CB 0.961 40.041 39.000 0.135 0.000 1.099 203 F HN 0.551 nan 8.300 nan 0.000 0.561 204 P HA -0.121 nan 4.420 nan 0.000 0.310 204 P C -0.081 177.182 177.300 -0.062 0.000 1.512 204 P CA 0.897 63.756 63.100 -0.402 0.000 0.753 204 P CB -0.438 30.906 31.700 -0.593 0.000 1.608 205 E N -2.060 118.170 120.200 0.050 0.000 2.485 205 E HA 0.093 4.443 4.350 0.001 0.000 0.213 205 E C 0.386 176.977 176.600 -0.015 0.000 0.923 205 E CA -0.291 56.251 56.400 0.236 0.000 1.054 205 E CB 0.142 30.021 29.700 0.297 0.000 1.077 205 E HN -0.035 nan 8.360 nan 0.000 0.509 206 K N 1.194 121.480 120.400 -0.190 0.000 2.098 206 K HA 0.138 4.459 4.320 0.001 0.000 0.257 206 K C 0.997 177.540 176.600 -0.094 0.000 0.999 206 K CA -0.488 55.704 56.287 -0.159 0.000 0.924 206 K CB 1.636 33.959 32.500 -0.296 0.000 1.028 206 K HN 0.018 nan 8.250 nan 0.000 0.466 207 L N 2.388 123.637 121.223 0.043 0.000 1.987 207 L HA -0.280 4.061 4.340 0.001 0.000 0.230 207 L C 2.049 178.845 176.870 -0.123 0.000 1.089 207 L CA 1.966 56.802 54.840 -0.006 0.000 0.802 207 L CB -0.568 41.558 42.059 0.112 0.000 0.905 207 L HN 0.705 nan 8.230 nan 0.000 0.441 208 I N 0.031 120.510 120.570 -0.150 0.000 2.127 208 I HA -0.226 3.944 4.170 0.001 0.000 0.241 208 I C -0.367 175.587 176.117 -0.272 0.000 1.075 208 I CA 1.885 63.053 61.300 -0.220 0.000 1.334 208 I CB -1.792 36.087 38.000 -0.202 0.000 1.040 208 I HN 0.368 nan 8.210 nan 0.000 0.405 209 P HA -0.164 nan 4.420 nan 0.000 0.219 209 P C 1.897 178.966 177.300 -0.386 0.000 1.150 209 P CA 1.246 64.047 63.100 -0.497 0.000 0.814 209 P CB -0.038 31.408 31.700 -0.424 0.000 0.787 210 L N 0.177 121.245 121.223 -0.259 0.000 2.056 210 L HA -0.091 4.249 4.340 0.001 0.000 0.207 210 L C 2.415 179.165 176.870 -0.200 0.000 1.078 210 L CA 1.703 56.441 54.840 -0.170 0.000 0.749 210 L CB -1.299 40.702 42.059 -0.095 0.000 0.901 210 L HN -0.245 nan 8.230 nan 0.000 0.433 211 V N -0.104 119.680 119.914 -0.217 0.000 2.343 211 V HA -0.296 3.825 4.120 0.001 0.000 0.247 211 V C 2.520 178.480 176.094 -0.224 0.000 1.051 211 V CA 2.152 64.325 62.300 -0.212 0.000 1.036 211 V CB -0.447 31.252 31.823 -0.207 0.000 0.654 211 V HN 0.426 nan 8.190 nan 0.000 0.451 212 I N -0.450 119.953 120.570 -0.278 0.000 2.127 212 I HA -0.275 3.896 4.170 0.001 0.000 0.241 212 I C 2.338 178.308 176.117 -0.245 0.000 1.075 212 I CA 1.721 62.844 61.300 -0.294 0.000 1.334 212 I CB -0.344 37.411 38.000 -0.407 0.000 1.040 212 I HN 0.250 nan 8.210 nan 0.000 0.405 213 L N 0.178 121.253 121.223 -0.247 0.000 2.056 213 L HA -0.199 4.142 4.340 0.001 0.000 0.207 213 L C 2.245 179.058 176.870 -0.096 0.000 1.078 213 L CA 1.289 56.044 54.840 -0.142 0.000 0.749 213 L CB -0.772 41.212 42.059 -0.124 0.000 0.901 213 L HN 0.290 nan 8.230 nan 0.000 0.433 214 N N 0.336 118.968 118.700 -0.113 0.000 2.166 214 N HA -0.135 4.606 4.740 0.001 0.000 0.186 214 N C 1.864 177.340 175.510 -0.057 0.000 1.019 214 N CA 1.455 54.450 53.050 -0.090 0.000 0.856 214 N CB -0.284 38.121 38.487 -0.137 0.000 0.993 214 N HN 0.293 nan 8.380 nan 0.000 0.426 215 A N 0.844 123.618 122.820 -0.078 0.000 1.865 215 A HA -0.097 4.224 4.320 0.001 0.000 0.217 215 A C 2.235 179.869 177.584 0.084 0.000 1.191 215 A CA 1.120 53.153 52.037 -0.007 0.000 0.623 215 A CB -0.886 18.014 19.000 -0.167 0.000 0.826 215 A HN 0.262 nan 8.150 nan 0.000 0.444 216 L N -0.778 120.427 121.223 -0.029 0.000 2.191 216 L HA -0.161 4.180 4.340 0.001 0.000 0.212 216 L C 2.140 179.052 176.870 0.070 0.000 1.103 216 L CA 1.342 56.204 54.840 0.037 0.000 0.769 216 L CB -0.456 41.584 42.059 -0.031 0.000 0.908 216 L HN 0.473 nan 8.230 nan 0.000 0.438 217 E N -0.285 119.934 120.200 0.031 0.000 2.489 217 E HA 0.057 4.408 4.350 0.001 0.000 0.193 217 E C 1.253 177.867 176.600 0.023 0.000 1.057 217 E CA 0.440 56.854 56.400 0.022 0.000 0.866 217 E CB 0.264 29.967 29.700 0.005 0.000 0.916 217 E HN 0.511 nan 8.360 nan 0.000 0.500 218 G N 2.200 111.028 108.800 0.046 0.000 2.147 218 G HA2 -0.311 3.650 3.960 0.001 0.000 0.244 218 G HA3 -0.311 3.650 3.960 0.001 0.000 0.244 218 G C 0.064 174.961 174.900 -0.004 0.000 1.005 218 G CA 0.398 45.513 45.100 0.025 0.000 0.713 218 G HN 0.161 nan 8.290 nan 0.000 0.515 219 K N 0.264 120.654 120.400 -0.016 0.000 2.132 219 K HA 0.537 4.858 4.320 0.001 0.000 0.241 219 K C -2.411 174.150 176.600 -0.065 0.000 1.000 219 K CA -2.151 54.108 56.287 -0.047 0.000 0.911 219 K CB 0.994 33.453 32.500 -0.068 0.000 1.093 219 K HN -0.020 nan 8.250 nan 0.000 0.460 220 P HA 0.046 nan 4.420 nan 0.000 0.269 220 P C -0.989 176.226 177.300 -0.141 0.000 1.215 220 P CA 0.061 63.102 63.100 -0.097 0.000 0.780 220 P CB 0.409 32.058 31.700 -0.085 0.000 0.898 221 L N 3.867 125.000 121.223 -0.149 0.000 2.297 221 L HA 0.356 4.696 4.340 0.001 0.000 0.277 221 L C -2.076 174.679 176.870 -0.191 0.000 1.040 221 L CA -2.221 52.507 54.840 -0.186 0.000 0.867 221 L CB 1.093 43.037 42.059 -0.191 0.000 1.244 221 L HN 0.160 nan 8.230 nan 0.000 0.433 222 P HA 0.098 nan 4.420 nan 0.000 0.269 222 P C -0.631 176.612 177.300 -0.096 0.000 1.252 222 P CA -0.023 63.035 63.100 -0.071 0.000 0.780 222 P CB 0.984 32.709 31.700 0.041 0.000 0.829 223 I N 5.261 125.787 120.570 -0.073 0.000 2.307 223 I HA 0.225 4.396 4.170 0.001 0.000 0.289 223 I C 0.742 176.994 176.117 0.224 0.000 1.021 223 I CA -1.240 60.029 61.300 -0.052 0.000 1.224 223 I CB -0.209 37.640 38.000 -0.252 0.000 1.376 223 I HN 0.357 nan 8.210 nan 0.000 0.470 224 Y N 4.692 125.075 120.300 0.138 0.000 2.544 224 Y HA 0.285 4.836 4.550 0.001 0.000 0.330 224 Y C 1.658 177.686 175.900 0.214 0.000 1.136 224 Y CA 0.205 58.401 58.100 0.159 0.000 1.417 224 Y CB 0.719 39.256 38.460 0.128 0.000 1.229 224 Y HN 0.892 nan 8.280 nan 0.000 0.532 225 G N 3.608 112.609 108.800 0.336 0.000 2.596 225 G HA2 -0.377 3.584 3.960 0.001 0.000 0.295 225 G HA3 -0.377 3.584 3.960 0.001 0.000 0.295 225 G C 0.623 175.689 174.900 0.275 0.000 1.240 225 G CA 0.506 45.749 45.100 0.238 0.000 0.985 225 G HN 0.730 nan 8.290 nan 0.000 0.555 226 K N 1.724 122.236 120.400 0.186 0.000 2.444 226 K HA 0.337 4.657 4.320 0.001 0.000 0.193 226 K C 1.803 178.584 176.600 0.302 0.000 1.024 226 K CA 0.856 57.260 56.287 0.194 0.000 1.077 226 K CB 0.014 32.545 32.500 0.051 0.000 0.833 226 K HN 1.882 nan 8.250 nan 0.000 0.517 227 G N 3.270 112.221 108.800 0.251 0.000 2.179 227 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 227 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 227 G C 0.280 175.277 174.900 0.162 0.000 1.010 227 G CA 0.825 46.043 45.100 0.197 0.000 0.736 227 G HN 0.539 nan 8.290 nan 0.000 0.513 228 D N -0.564 119.915 120.400 0.132 0.000 2.349 228 D HA 0.164 4.805 4.640 0.001 0.000 0.214 228 D C 0.922 177.335 176.300 0.188 0.000 1.063 228 D CA 0.111 54.197 54.000 0.143 0.000 0.847 228 D CB 0.012 40.865 40.800 0.088 0.000 0.933 228 D HN 0.474 nan 8.370 nan 0.000 0.513 229 Q N 0.340 120.191 119.800 0.085 0.000 2.392 229 Q HA 0.395 4.736 4.340 0.001 0.000 0.262 229 Q C -0.095 175.941 176.000 0.061 0.000 1.003 229 Q CA 0.437 56.252 55.803 0.019 0.000 0.888 229 Q CB 1.361 29.988 28.738 -0.186 0.000 1.260 229 Q HN 0.269 nan 8.270 nan 0.000 0.435 230 I N 2.039 122.607 120.570 -0.004 0.000 2.441 230 I HA 0.476 4.647 4.170 0.001 0.000 0.295 230 I C -0.150 175.902 176.117 -0.110 0.000 0.994 230 I CA -0.890 60.383 61.300 -0.044 0.000 1.144 230 I CB 1.232 39.163 38.000 -0.115 0.000 1.314 230 I HN 0.345 nan 8.210 nan 0.000 0.445 231 R N 2.900 123.330 120.500 -0.117 0.000 2.795 231 R HA 0.384 4.725 4.340 0.001 0.000 0.275 231 R C -1.388 174.630 176.300 -0.470 0.000 0.981 231 R CA -0.932 54.973 56.100 -0.325 0.000 0.917 231 R CB 1.919 31.866 30.300 -0.588 0.000 1.202 231 R HN 0.472 nan 8.270 nan 0.000 0.469 232 D N 1.300 121.435 120.400 -0.443 0.000 2.392 232 D HA 0.219 4.859 4.640 0.001 0.000 0.228 232 D C -0.830 175.276 176.300 -0.323 0.000 1.074 232 D CA -0.362 53.477 54.000 -0.268 0.000 0.838 232 D CB 0.495 41.235 40.800 -0.100 0.000 1.067 232 D HN 0.226 nan 8.370 nan 0.000 0.511 233 W N 4.464 125.822 121.300 0.097 0.000 2.331 233 W HA 0.394 5.055 4.660 0.001 0.000 0.306 233 W C -0.133 176.682 176.519 0.494 0.000 1.162 233 W CA -0.977 56.530 57.345 0.270 0.000 1.232 233 W CB 0.822 30.327 29.460 0.074 0.000 1.235 233 W HN 0.207 nan 8.180 nan 0.000 0.479 234 L N 5.058 126.718 121.223 0.728 0.000 2.341 234 L HA 0.446 4.786 4.340 0.001 0.000 0.278 234 L C -0.809 176.315 176.870 0.423 0.000 1.005 234 L CA -1.243 53.926 54.840 0.547 0.000 0.818 234 L CB 0.551 42.781 42.059 0.284 0.000 1.259 234 L HN 0.366 nan 8.230 nan 0.000 0.418 235 Y N 3.887 124.241 120.300 0.091 0.000 2.526 235 Y HA 0.042 4.593 4.550 0.001 0.000 0.330 235 Y C 1.210 177.004 175.900 -0.177 0.000 1.156 235 Y CA 0.821 58.695 58.100 -0.378 0.000 1.419 235 Y CB 1.281 39.611 38.460 -0.217 0.000 1.250 235 Y HN 0.573 nan 8.280 nan 0.000 0.540 236 V N 5.220 124.720 119.914 -0.690 0.000 2.380 236 V HA -0.261 3.860 4.120 0.001 0.000 0.251 236 V C 1.739 177.563 176.094 -0.450 0.000 1.063 236 V CA 2.602 64.548 62.300 -0.590 0.000 1.055 236 V CB -0.136 31.145 31.823 -0.904 0.000 0.657 236 V HN 0.866 nan 8.190 nan 0.000 0.455 237 E N -0.456 119.451 120.200 -0.490 0.000 2.204 237 E HA -0.166 4.185 4.350 0.001 0.000 0.194 237 E C 1.954 178.541 176.600 -0.023 0.000 0.989 237 E CA 1.243 57.527 56.400 -0.194 0.000 0.824 237 E CB -0.371 29.320 29.700 -0.015 0.000 0.756 237 E HN 0.677 nan 8.360 nan 0.000 0.477 238 D N -0.262 120.219 120.400 0.136 0.000 2.149 238 D HA -0.119 4.521 4.640 0.001 0.000 0.201 238 D C 1.888 178.369 176.300 0.302 0.000 0.972 238 D CA 0.765 54.951 54.000 0.310 0.000 0.835 238 D CB -0.233 40.826 40.800 0.431 0.000 0.966 238 D HN 0.433 nan 8.370 nan 0.000 0.476 239 H N 0.359 119.424 119.070 -0.009 0.000 2.321 239 H HA -0.064 4.493 4.556 0.001 0.000 0.300 239 H C 1.956 177.139 175.328 -0.241 0.000 1.087 239 H CA 1.221 57.168 56.048 -0.169 0.000 1.319 239 H CB 0.337 29.977 29.762 -0.204 0.000 1.379 239 H HN 0.061 nan 8.280 nan 0.000 0.501 240 A N 1.315 123.976 122.820 -0.266 0.000 1.908 240 A HA -0.202 4.119 4.320 0.001 0.000 0.218 240 A C 2.455 179.808 177.584 -0.384 0.000 1.181 240 A CA 1.562 53.372 52.037 -0.377 0.000 0.627 240 A CB -0.512 18.273 19.000 -0.358 0.000 0.818 240 A HN 0.448 nan 8.150 nan 0.000 0.445 241 R N -0.767 119.520 120.500 -0.355 0.000 2.075 241 R HA -0.062 4.279 4.340 0.001 0.000 0.232 241 R C 2.517 178.760 176.300 -0.095 0.000 1.126 241 R CA 1.168 57.085 56.100 -0.306 0.000 0.963 241 R CB -0.453 29.821 30.300 -0.045 0.000 0.858 241 R HN 0.523 nan 8.270 nan 0.000 0.435 242 A N 1.223 123.912 122.820 -0.217 0.000 1.902 242 A HA -0.127 4.194 4.320 0.001 0.000 0.217 242 A C 2.167 179.553 177.584 -0.329 0.000 1.181 242 A CA 1.151 52.820 52.037 -0.612 0.000 0.623 242 A CB -0.513 17.663 19.000 -1.373 0.000 0.818 242 A HN 0.174 nan 8.150 nan 0.000 0.443 243 L N -1.495 119.582 121.223 -0.243 0.000 2.083 243 L HA -0.191 4.150 4.340 0.001 0.000 0.209 243 L C 2.715 179.571 176.870 -0.023 0.000 1.083 243 L CA 1.580 56.358 54.840 -0.103 0.000 0.752 243 L CB -0.705 41.203 42.059 -0.252 0.000 0.899 243 L HN 0.603 nan 8.230 nan 0.000 0.433 244 H N -0.017 118.995 119.070 -0.096 0.000 2.428 244 H HA -0.157 4.400 4.556 0.001 0.000 0.296 244 H C 2.240 177.553 175.328 -0.025 0.000 1.062 244 H CA 1.462 57.501 56.048 -0.015 0.000 1.350 244 H CB 0.218 30.036 29.762 0.093 0.000 1.403 244 H HN 0.291 nan 8.280 nan 0.000 0.533 245 M N 0.003 119.584 119.600 -0.033 0.000 2.132 245 M HA -0.140 4.341 4.480 0.001 0.000 0.263 245 M C 2.167 178.344 176.300 -0.203 0.000 1.065 245 M CA 1.101 56.357 55.300 -0.074 0.000 1.122 245 M CB 0.068 32.663 32.600 -0.009 0.000 1.365 245 M HN 0.076 nan 8.290 nan 0.000 0.411 246 V N -0.752 119.000 119.914 -0.269 0.000 2.307 246 V HA -0.227 3.894 4.120 0.001 0.000 0.245 246 V C 2.211 178.095 176.094 -0.349 0.000 1.045 246 V CA 1.740 63.802 62.300 -0.397 0.000 1.024 246 V CB -0.605 30.924 31.823 -0.491 0.000 0.651 246 V HN 0.463 nan 8.190 nan 0.000 0.449 247 V N -0.279 119.468 119.914 -0.278 0.000 2.594 247 V HA -0.230 3.891 4.120 0.001 0.000 0.253 247 V C 2.342 178.307 176.094 -0.215 0.000 1.069 247 V CA 2.773 64.952 62.300 -0.202 0.000 1.082 247 V CB -0.196 31.591 31.823 -0.060 0.000 0.680 247 V HN 0.707 nan 8.190 nan 0.000 0.469 248 T N -0.725 113.665 114.554 -0.272 0.000 2.939 248 T HA 0.038 4.389 4.350 0.001 0.000 0.254 248 T C 1.534 176.159 174.700 -0.124 0.000 1.041 248 T CA 1.026 62.996 62.100 -0.215 0.000 1.142 248 T CB 0.006 68.708 68.868 -0.278 0.000 0.874 248 T HN 0.445 nan 8.240 nan 0.000 0.452 249 E N 0.547 120.669 120.200 -0.131 0.000 2.514 249 E HA 0.249 4.599 4.350 0.001 0.000 0.215 249 E C 1.092 177.641 176.600 -0.085 0.000 0.946 249 E CA -0.123 56.227 56.400 -0.084 0.000 1.038 249 E CB 0.249 29.909 29.700 -0.067 0.000 1.069 249 E HN 0.390 nan 8.360 nan 0.000 0.503 250 G N 1.737 110.451 108.800 -0.144 0.000 2.554 250 G HA2 0.019 3.979 3.960 0.001 0.000 0.238 250 G HA3 0.019 3.979 3.960 0.001 0.000 0.238 250 G C -0.061 174.879 174.900 0.067 0.000 1.259 250 G CA -0.203 44.851 45.100 -0.076 0.000 0.843 250 G HN -0.052 nan 8.290 nan 0.000 0.582 251 K N 1.096 121.616 120.400 0.199 0.000 2.201 251 K HA 0.538 4.859 4.320 0.001 0.000 0.278 251 K C 0.507 177.162 176.600 0.091 0.000 1.027 251 K CA -0.618 55.743 56.287 0.124 0.000 0.909 251 K CB 0.924 33.498 32.500 0.123 0.000 1.062 251 K HN 0.556 nan 8.250 nan 0.000 0.465 252 A N 2.585 125.440 122.820 0.059 0.000 2.540 252 A HA 0.349 4.670 4.320 0.001 0.000 0.239 252 A C 1.144 178.744 177.584 0.027 0.000 1.061 252 A CA 0.909 52.972 52.037 0.043 0.000 0.758 252 A CB -0.544 18.483 19.000 0.045 0.000 0.991 252 A HN 1.152 nan 8.150 nan 0.000 0.502 253 G N 1.034 109.845 108.800 0.017 0.000 2.176 253 G HA2 -0.177 3.784 3.960 0.001 0.000 0.253 253 G HA3 -0.177 3.784 3.960 0.001 0.000 0.253 253 G C 0.086 174.962 174.900 -0.039 0.000 0.979 253 G CA 0.446 45.545 45.100 -0.002 0.000 0.641 253 G HN 0.800 nan 8.290 nan 0.000 0.530 254 E N 0.457 120.611 120.200 -0.076 0.000 2.250 254 E HA 0.653 5.004 4.350 0.001 0.000 0.265 254 E C -0.137 176.278 176.600 -0.309 0.000 1.033 254 E CA -0.041 56.214 56.400 -0.241 0.000 0.888 254 E CB 1.318 30.782 29.700 -0.393 0.000 1.151 254 E HN 0.151 nan 8.360 nan 0.000 0.412 255 T N 1.435 115.732 114.554 -0.429 0.000 2.863 255 T HA 0.545 4.895 4.350 0.001 0.000 0.285 255 T C -1.081 173.337 174.700 -0.470 0.000 1.009 255 T CA -0.518 61.423 62.100 -0.264 0.000 0.989 255 T CB 0.421 69.254 68.868 -0.058 0.000 1.004 255 T HN 0.216 nan 8.240 nan 0.000 0.455 256 Y N 1.664 121.989 120.300 0.041 0.000 2.346 256 Y HA 0.411 4.962 4.550 0.001 0.000 0.332 256 Y C 0.292 176.215 175.900 0.039 0.000 0.985 256 Y CA -1.222 56.897 58.100 0.030 0.000 1.112 256 Y CB 1.232 39.679 38.460 -0.021 0.000 1.170 256 Y HN 0.460 nan 8.280 nan 0.000 0.447 257 N N 3.401 122.219 118.700 0.197 0.000 2.525 257 N HA 0.482 5.222 4.740 0.001 0.000 0.271 257 N C -0.853 174.714 175.510 0.095 0.000 1.194 257 N CA -0.027 53.113 53.050 0.150 0.000 0.964 257 N CB 1.019 39.601 38.487 0.159 0.000 1.126 257 N HN 0.585 nan 8.380 nan 0.000 0.452 258 I N 0.389 120.963 120.570 0.007 0.000 2.498 258 I HA 0.628 4.799 4.170 0.001 0.000 0.290 258 I C 0.516 176.610 176.117 -0.039 0.000 1.032 258 I CA -0.653 60.580 61.300 -0.111 0.000 1.073 258 I CB 2.075 39.892 38.000 -0.305 0.000 1.251 258 I HN 0.472 nan 8.210 nan 0.000 0.426 259 G N 2.622 111.507 108.800 0.143 0.000 2.466 259 G HA2 0.454 4.414 3.960 0.001 0.000 0.291 259 G HA3 0.454 4.414 3.960 0.001 0.000 0.291 259 G C -0.269 174.865 174.900 0.389 0.000 1.460 259 G CA -0.171 45.040 45.100 0.185 0.000 0.791 259 G HN 0.710 nan 8.290 nan 0.000 0.505 260 G N -1.179 107.808 108.800 0.313 0.000 3.453 260 G HA2 0.414 4.375 3.960 0.001 0.000 0.263 260 G HA3 0.414 4.375 3.960 0.001 0.000 0.263 260 G C 0.512 175.610 174.900 0.331 0.000 1.060 260 G CA 0.131 45.430 45.100 0.332 0.000 0.793 260 G HN 1.021 nan 8.290 nan 0.000 0.532 261 H N 0.556 119.712 119.070 0.144 0.000 2.765 261 H HA -0.114 4.442 4.556 0.001 0.000 0.332 261 H C -0.512 174.869 175.328 0.087 0.000 1.180 261 H CA 0.854 56.957 56.048 0.091 0.000 1.142 261 H CB -1.412 28.393 29.762 0.071 0.000 1.576 261 H HN 0.395 nan 8.280 nan 0.000 0.420 262 N N 2.042 120.832 118.700 0.150 0.000 2.765 262 N HA 0.080 4.821 4.740 0.001 0.000 0.277 262 N C -0.186 175.347 175.510 0.038 0.000 1.750 262 N CA -0.294 52.833 53.050 0.129 0.000 0.827 262 N CB 0.787 39.409 38.487 0.224 0.000 1.200 262 N HN 0.469 nan 8.380 nan 0.000 0.494 263 E N 1.273 121.476 120.200 0.006 0.000 2.376 263 E HA 0.151 4.502 4.350 0.001 0.000 0.266 263 E C -0.117 176.461 176.600 -0.036 0.000 1.009 263 E CA 0.271 56.646 56.400 -0.041 0.000 0.902 263 E CB 0.863 30.529 29.700 -0.057 0.000 0.972 263 E HN 0.043 nan 8.360 nan 0.000 0.439 264 K N 2.570 122.961 120.400 -0.014 0.000 2.502 264 K HA 0.341 4.662 4.320 0.001 0.000 0.257 264 K C -0.754 175.890 176.600 0.073 0.000 0.938 264 K CA -0.799 55.489 56.287 0.001 0.000 0.819 264 K CB 2.128 34.567 32.500 -0.102 0.000 1.333 264 K HN 0.276 nan 8.250 nan 0.000 0.434 265 K N 1.511 121.951 120.400 0.067 0.000 2.218 265 K HA 0.193 4.514 4.320 0.001 0.000 0.276 265 K C 0.974 177.653 176.600 0.132 0.000 1.022 265 K CA -0.538 55.812 56.287 0.104 0.000 0.946 265 K CB 0.662 33.228 32.500 0.109 0.000 1.000 265 K HN 0.376 nan 8.250 nan 0.000 0.468 266 N N 1.677 120.470 118.700 0.154 0.000 2.037 266 N HA -0.215 4.526 4.740 0.001 0.000 0.196 266 N C 1.565 177.112 175.510 0.062 0.000 1.034 266 N CA 1.172 54.306 53.050 0.140 0.000 0.861 266 N CB -0.285 38.289 38.487 0.144 0.000 1.039 266 N HN 0.435 nan 8.380 nan 0.000 0.427 267 L N 1.569 122.836 121.223 0.073 0.000 2.079 267 L HA -0.167 4.174 4.340 0.001 0.000 0.210 267 L C 1.811 178.751 176.870 0.117 0.000 1.081 267 L CA 1.794 56.650 54.840 0.027 0.000 0.752 267 L CB -0.896 41.238 42.059 0.125 0.000 0.896 267 L HN 0.097 nan 8.230 nan 0.000 0.433 268 D N -1.421 119.090 120.400 0.185 0.000 2.117 268 D HA -0.169 4.472 4.640 0.001 0.000 0.197 268 D C 2.119 178.512 176.300 0.155 0.000 0.987 268 D CA 1.359 55.491 54.000 0.220 0.000 0.829 268 D CB 0.051 40.934 40.800 0.137 0.000 0.961 268 D HN 0.205 nan 8.370 nan 0.000 0.460 269 V N -0.232 119.717 119.914 0.060 0.000 2.343 269 V HA -0.199 3.922 4.120 0.001 0.000 0.247 269 V C 2.583 178.665 176.094 -0.021 0.000 1.051 269 V CA 1.265 63.569 62.300 0.005 0.000 1.036 269 V CB -0.297 31.437 31.823 -0.148 0.000 0.654 269 V HN 0.159 nan 8.190 nan 0.000 0.451 270 V N -0.844 119.026 119.914 -0.075 0.000 2.343 270 V HA -0.249 3.872 4.120 0.001 0.000 0.247 270 V C 2.148 178.170 176.094 -0.121 0.000 1.051 270 V CA 2.147 64.349 62.300 -0.163 0.000 1.036 270 V CB -0.757 30.898 31.823 -0.281 0.000 0.654 270 V HN 0.456 nan 8.190 nan 0.000 0.451 271 F N 0.515 120.451 119.950 -0.023 0.000 2.171 271 F HA -0.208 4.320 4.527 0.001 0.000 0.300 271 F C 2.623 178.420 175.800 -0.005 0.000 1.090 271 F CA 1.873 59.869 58.000 -0.006 0.000 1.293 271 F CB -0.577 38.429 39.000 0.010 0.000 1.013 271 F HN 0.098 nan 8.300 nan 0.000 0.486 272 T N 0.618 115.284 114.554 0.187 0.000 2.746 272 T HA -0.182 4.168 4.350 0.001 0.000 0.267 272 T C 2.004 176.718 174.700 0.023 0.000 1.039 272 T CA 1.442 63.605 62.100 0.104 0.000 1.142 272 T CB -0.400 68.542 68.868 0.124 0.000 0.866 272 T HN 0.171 nan 8.240 nan 0.000 0.444 273 I N 0.573 121.128 120.570 -0.024 0.000 2.179 273 I HA -0.193 3.978 4.170 0.001 0.000 0.242 273 I C 2.686 178.751 176.117 -0.087 0.000 1.088 273 I CA 0.830 62.076 61.300 -0.090 0.000 1.357 273 I CB -0.421 37.495 38.000 -0.140 0.000 1.051 273 I HN 0.333 nan 8.210 nan 0.000 0.409 274 C N 0.747 120.028 119.300 -0.033 0.000 2.413 274 C HA -0.186 4.274 4.460 0.001 0.000 0.276 274 C C 2.444 177.483 174.990 0.082 0.000 1.236 274 C CA 0.954 59.989 59.018 0.028 0.000 1.735 274 C CB -1.024 26.778 27.740 0.103 0.000 2.031 274 C HN 0.528 nan 8.230 nan 0.000 0.474 275 D N 0.412 120.868 120.400 0.093 0.000 2.178 275 D HA -0.074 4.567 4.640 0.001 0.000 0.202 275 D C 1.926 178.250 176.300 0.041 0.000 0.974 275 D CA 0.824 54.874 54.000 0.083 0.000 0.841 275 D CB -0.411 40.434 40.800 0.075 0.000 0.953 275 D HN 0.240 nan 8.370 nan 0.000 0.478 276 L N 0.467 121.689 121.223 -0.002 0.000 2.056 276 L HA -0.070 4.271 4.340 0.001 0.000 0.207 276 L C 2.345 179.188 176.870 -0.046 0.000 1.078 276 L CA 1.181 56.003 54.840 -0.030 0.000 0.749 276 L CB -0.646 41.377 42.059 -0.060 0.000 0.901 276 L HN 0.055 nan 8.230 nan 0.000 0.433 277 L N -1.198 119.958 121.223 -0.112 0.000 2.141 277 L HA -0.180 4.160 4.340 0.001 0.000 0.209 277 L C 2.069 178.980 176.870 0.067 0.000 1.094 277 L CA 0.800 55.510 54.840 -0.216 0.000 0.763 277 L CB -0.602 40.988 42.059 -0.783 0.000 0.908 277 L HN 0.234 nan 8.230 nan 0.000 0.437 278 D N -0.154 120.366 120.400 0.199 0.000 2.178 278 D HA -0.217 4.424 4.640 0.001 0.000 0.201 278 D C 2.029 178.408 176.300 0.131 0.000 0.980 278 D CA 1.097 55.248 54.000 0.252 0.000 0.842 278 D CB 0.143 41.050 40.800 0.179 0.000 0.948 278 D HN 0.415 nan 8.370 nan 0.000 0.472 279 E N 0.066 120.312 120.200 0.077 0.000 2.060 279 E HA -0.061 4.289 4.350 0.001 0.000 0.189 279 E C 2.211 178.832 176.600 0.035 0.000 0.974 279 E CA 0.375 56.801 56.400 0.043 0.000 0.808 279 E CB 0.108 29.821 29.700 0.023 0.000 0.768 279 E HN 0.207 nan 8.360 nan 0.000 0.453 280 I N 0.557 121.141 120.570 0.024 0.000 2.400 280 I HA -0.084 4.087 4.170 0.001 0.000 0.248 280 I C 0.737 176.872 176.117 0.029 0.000 1.109 280 I CA 0.482 61.790 61.300 0.012 0.000 1.425 280 I CB 0.655 38.648 38.000 -0.012 0.000 1.094 280 I HN -0.078 nan 8.210 nan 0.000 0.425 281 V N 3.121 123.072 119.914 0.063 0.000 2.454 281 V HA 0.243 4.364 4.120 0.001 0.000 0.255 281 V C -2.307 173.910 176.094 0.204 0.000 1.009 281 V CA -1.293 61.071 62.300 0.106 0.000 1.149 281 V CB -0.002 31.876 31.823 0.092 0.000 1.418 281 V HN 0.093 nan 8.190 nan 0.000 0.567 282 P HA 0.224 nan 4.420 nan 0.000 0.268 282 P C -0.591 176.731 177.300 0.037 0.000 1.205 282 P CA 0.204 63.362 63.100 0.098 0.000 0.771 282 P CB 1.245 32.976 31.700 0.052 0.000 0.858 283 K N 0.404 120.774 120.400 -0.050 0.000 2.283 283 K HA 0.690 5.010 4.320 0.001 0.000 0.257 283 K C 1.015 177.550 176.600 -0.108 0.000 1.066 283 K CA -0.913 55.317 56.287 -0.096 0.000 0.891 283 K CB 0.319 32.713 32.500 -0.176 0.000 1.438 283 K HN 0.070 nan 8.250 nan 0.000 0.464 284 A N 0.565 123.327 122.820 -0.097 0.000 1.903 284 A HA -0.117 4.203 4.320 0.001 0.000 0.219 284 A C 1.133 178.662 177.584 -0.092 0.000 1.191 284 A CA 2.288 54.279 52.037 -0.078 0.000 0.638 284 A CB -1.215 17.745 19.000 -0.066 0.000 0.823 284 A HN 0.837 nan 8.150 nan 0.000 0.451 285 T N -3.665 110.805 114.554 -0.140 0.000 2.942 285 T HA 0.558 4.909 4.350 0.001 0.000 0.289 285 T C -0.054 174.523 174.700 -0.205 0.000 1.044 285 T CA 0.045 62.065 62.100 -0.134 0.000 1.023 285 T CB 1.477 70.276 68.868 -0.115 0.000 1.123 285 T HN 0.323 nan 8.240 nan 0.000 0.512 286 S N -0.205 115.420 115.700 -0.125 0.000 2.564 286 S HA 0.199 4.670 4.470 0.001 0.000 0.278 286 S C 0.554 175.077 174.600 -0.130 0.000 1.333 286 S CA -0.531 57.614 58.200 -0.092 0.000 1.048 286 S CB -0.218 62.991 63.200 0.016 0.000 0.900 286 S HN 0.636 nan 8.310 nan 0.000 0.505 287 Y N 3.208 123.507 120.300 -0.001 0.000 2.483 287 Y HA -0.035 4.515 4.550 0.001 0.000 0.291 287 Y C 2.417 178.299 175.900 -0.030 0.000 1.143 287 Y CA 1.048 59.135 58.100 -0.023 0.000 1.289 287 Y CB -0.176 38.265 38.460 -0.031 0.000 0.983 287 Y HN 0.650 nan 8.280 nan 0.000 0.556 288 R N 0.296 120.873 120.500 0.129 0.000 2.159 288 R HA -0.186 4.155 4.340 0.001 0.000 0.237 288 R C 1.656 177.973 176.300 0.028 0.000 1.131 288 R CA 1.479 57.631 56.100 0.088 0.000 0.982 288 R CB -0.311 30.108 30.300 0.199 0.000 0.868 288 R HN 0.506 nan 8.270 nan 0.000 0.453 289 E N 0.444 120.654 120.200 0.017 0.000 2.472 289 E HA -0.183 4.168 4.350 0.001 0.000 0.200 289 E C 1.403 177.989 176.600 -0.023 0.000 1.046 289 E CA 0.683 57.082 56.400 -0.003 0.000 0.871 289 E CB 0.125 29.814 29.700 -0.018 0.000 0.806 289 E HN 0.440 nan 8.360 nan 0.000 0.533 290 Q N -0.012 119.771 119.800 -0.030 0.000 2.392 290 Q HA 0.134 4.474 4.340 0.001 0.000 0.203 290 Q C 0.283 176.227 176.000 -0.093 0.000 0.917 290 Q CA -0.110 55.666 55.803 -0.046 0.000 0.939 290 Q CB 0.506 29.233 28.738 -0.018 0.000 1.063 290 Q HN 0.245 nan 8.270 nan 0.000 0.516 291 I N 1.893 122.383 120.570 -0.135 0.000 2.668 291 I HA -0.051 4.119 4.170 0.001 0.000 0.285 291 I C -0.242 175.742 176.117 -0.222 0.000 1.168 291 I CA 0.758 61.911 61.300 -0.244 0.000 1.424 291 I CB 0.554 38.335 38.000 -0.364 0.000 1.377 291 I HN -0.049 nan 8.210 nan 0.000 0.560 292 T N 5.582 119.988 114.554 -0.246 0.000 2.928 292 T HA 0.374 4.724 4.350 0.001 0.000 0.296 292 T C -0.667 173.933 174.700 -0.167 0.000 1.000 292 T CA -0.580 61.429 62.100 -0.150 0.000 0.989 292 T CB 0.720 69.553 68.868 -0.058 0.000 1.005 292 T HN 0.127 nan 8.240 nan 0.000 0.442 293 Y N 2.191 122.504 120.300 0.021 0.000 2.359 293 Y HA 0.487 5.038 4.550 0.001 0.000 0.330 293 Y C 0.857 176.798 175.900 0.068 0.000 1.143 293 Y CA -0.286 57.843 58.100 0.049 0.000 1.318 293 Y CB 0.748 39.234 38.460 0.043 0.000 1.234 293 Y HN 0.512 nan 8.280 nan 0.000 0.522 294 V N -0.563 119.506 119.914 0.259 0.000 3.167 294 V HA 0.922 5.043 4.120 0.001 0.000 0.310 294 V C -0.189 176.005 176.094 0.166 0.000 1.207 294 V CA -1.726 60.691 62.300 0.195 0.000 1.059 294 V CB 1.124 33.077 31.823 0.217 0.000 1.079 294 V HN 0.901 nan 8.190 nan 0.000 0.446 295 A N 1.124 123.988 122.820 0.073 0.000 2.565 295 A HA 0.307 4.627 4.320 0.001 0.000 0.237 295 A C 0.212 177.765 177.584 -0.053 0.000 1.053 295 A CA 0.603 52.642 52.037 0.003 0.000 0.755 295 A CB -0.474 18.495 19.000 -0.051 0.000 0.980 295 A HN 1.073 nan 8.150 nan 0.000 0.506 296 D N 0.315 120.695 120.400 -0.033 0.000 2.357 296 D HA 0.155 4.795 4.640 0.001 0.000 0.242 296 D C 0.712 176.855 176.300 -0.261 0.000 1.153 296 D CA -0.101 53.871 54.000 -0.048 0.000 0.918 296 D CB 0.481 41.323 40.800 0.071 0.000 1.181 296 D HN 0.549 nan 8.370 nan 0.000 0.435 297 R N 2.192 122.462 120.500 -0.383 0.000 2.389 297 R HA 0.271 4.612 4.340 0.001 0.000 0.295 297 R C -2.258 173.937 176.300 -0.174 0.000 1.075 297 R CA -1.266 54.559 56.100 -0.460 0.000 1.005 297 R CB 0.420 30.362 30.300 -0.597 0.000 0.987 297 R HN 0.227 nan 8.270 nan 0.000 0.452 298 P HA 0.059 nan 4.420 nan 0.000 0.267 298 P C 0.038 177.327 177.300 -0.018 0.000 1.205 298 P CA 0.773 63.832 63.100 -0.068 0.000 0.765 298 P CB 0.887 32.539 31.700 -0.080 0.000 0.828 299 G N 1.735 110.550 108.800 0.026 0.000 2.168 299 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 299 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 299 G C 0.273 175.249 174.900 0.127 0.000 0.997 299 G CA 0.052 45.188 45.100 0.060 0.000 0.708 299 G HN 0.822 nan 8.290 nan 0.000 0.520 300 H N 1.149 120.227 119.070 0.014 0.000 3.167 300 H HA 0.137 4.694 4.556 0.001 0.000 0.306 300 H C -0.223 175.120 175.328 0.026 0.000 0.965 300 H CA -0.149 55.919 56.048 0.033 0.000 1.408 300 H CB 0.414 30.198 29.762 0.037 0.000 1.406 300 H HN 0.211 nan 8.280 nan 0.000 0.576 301 D N 5.267 125.816 120.400 0.247 0.000 2.312 301 D HA 0.024 4.665 4.640 0.001 0.000 0.252 301 D C 1.022 177.185 176.300 -0.228 0.000 1.150 301 D CA -0.063 53.953 54.000 0.026 0.000 0.870 301 D CB 1.001 41.832 40.800 0.051 0.000 1.153 301 D HN 0.643 nan 8.370 nan 0.000 0.457 302 R N 1.782 122.170 120.500 -0.188 0.000 2.240 302 R HA 0.045 4.386 4.340 0.001 0.000 0.203 302 R C 0.768 177.005 176.300 -0.104 0.000 1.011 302 R CA 0.329 56.309 56.100 -0.201 0.000 1.007 302 R CB 0.538 30.777 30.300 -0.101 0.000 0.911 302 R HN 0.293 nan 8.270 nan 0.000 0.468 303 R N 0.204 120.610 120.500 -0.156 0.000 2.523 303 R HA 0.181 4.522 4.340 0.001 0.000 0.278 303 R C -2.027 174.224 176.300 -0.082 0.000 1.150 303 R CA -0.470 55.539 56.100 -0.150 0.000 0.987 303 R CB 1.016 31.252 30.300 -0.107 0.000 1.232 303 R HN -0.189 nan 8.270 nan 0.000 0.424 304 Y N 1.675 121.928 120.300 -0.080 0.000 2.393 304 Y HA 0.800 5.351 4.550 0.001 0.000 0.341 304 Y C -0.230 175.525 175.900 -0.241 0.000 0.988 304 Y CA -1.233 56.821 58.100 -0.078 0.000 1.078 304 Y CB 2.601 41.147 38.460 0.143 0.000 1.203 304 Y HN 0.713 nan 8.280 nan 0.000 0.453 305 A N 4.148 126.802 122.820 -0.276 0.000 2.485 305 A HA 0.605 4.926 4.320 0.001 0.000 0.285 305 A C -1.659 175.794 177.584 -0.219 0.000 1.045 305 A CA -0.516 51.382 52.037 -0.232 0.000 0.792 305 A CB 0.615 19.460 19.000 -0.259 0.000 1.307 305 A HN 0.527 nan 8.150 nan 0.000 0.406 306 I N 2.146 122.665 120.570 -0.085 0.000 2.396 306 I HA 0.276 4.446 4.170 0.001 0.000 0.292 306 I C -0.408 175.569 176.117 -0.232 0.000 0.999 306 I CA -0.056 61.228 61.300 -0.026 0.000 1.310 306 I CB 1.712 39.732 38.000 0.034 0.000 1.404 306 I HN 0.712 nan 8.210 nan 0.000 0.496 307 D N 5.798 126.160 120.400 -0.064 0.000 2.412 307 D HA 0.368 5.009 4.640 0.001 0.000 0.224 307 D C 0.212 176.591 176.300 0.131 0.000 1.093 307 D CA -0.324 53.695 54.000 0.032 0.000 0.850 307 D CB 1.409 42.269 40.800 0.100 0.000 1.046 307 D HN 0.582 nan 8.370 nan 0.000 0.507 308 A N 3.088 126.066 122.820 0.264 0.000 2.532 308 A HA 0.389 4.710 4.320 0.001 0.000 0.273 308 A C 1.749 179.534 177.584 0.337 0.000 1.342 308 A CA 0.223 52.450 52.037 0.317 0.000 0.929 308 A CB -0.074 19.170 19.000 0.406 0.000 1.051 308 A HN 0.600 nan 8.150 nan 0.000 0.521 309 G N 0.701 109.671 108.800 0.284 0.000 2.440 309 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 309 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 309 G C 1.572 176.579 174.900 0.179 0.000 1.154 309 G CA 1.200 46.418 45.100 0.197 0.000 0.767 309 G HN 0.578 nan 8.290 nan 0.000 0.552 310 K N 0.068 120.578 120.400 0.183 0.000 2.002 310 K HA 0.000 4.321 4.320 0.001 0.000 0.209 310 K C 2.399 179.152 176.600 0.254 0.000 1.048 310 K CA 1.327 57.729 56.287 0.191 0.000 0.930 310 K CB -0.316 32.286 32.500 0.170 0.000 0.714 310 K HN 0.325 nan 8.250 nan 0.000 0.438 311 I N 0.607 121.357 120.570 0.300 0.000 2.361 311 I HA -0.257 3.914 4.170 0.001 0.000 0.251 311 I C 2.276 178.539 176.117 0.243 0.000 1.133 311 I CA 1.191 62.647 61.300 0.261 0.000 1.413 311 I CB -0.126 37.990 38.000 0.193 0.000 1.073 311 I HN 0.289 nan 8.210 nan 0.000 0.424 312 S N 1.573 117.433 115.700 0.266 0.000 2.345 312 S HA -0.235 4.235 4.470 0.001 0.000 0.220 312 S C 2.170 176.851 174.600 0.136 0.000 1.031 312 S CA 1.664 59.988 58.200 0.207 0.000 0.996 312 S CB -0.273 63.027 63.200 0.166 0.000 0.882 312 S HN 0.633 nan 8.310 nan 0.000 0.445 313 R N 0.339 120.914 120.500 0.125 0.000 2.193 313 R HA 0.187 4.528 4.340 0.001 0.000 0.213 313 R C 1.917 178.275 176.300 0.097 0.000 1.055 313 R CA 1.312 57.469 56.100 0.094 0.000 0.995 313 R CB -0.329 30.020 30.300 0.082 0.000 0.893 313 R HN 0.437 nan 8.270 nan 0.000 0.459 314 E N 0.683 120.959 120.200 0.126 0.000 2.216 314 E HA 0.123 4.473 4.350 0.001 0.000 0.192 314 E C 1.585 178.235 176.600 0.082 0.000 0.973 314 E CA 0.490 56.965 56.400 0.124 0.000 0.851 314 E CB 0.371 30.194 29.700 0.204 0.000 0.804 314 E HN 0.293 nan 8.360 nan 0.000 0.477 315 L N -1.193 120.069 121.223 0.065 0.000 2.701 315 L HA 0.314 4.654 4.340 0.001 0.000 0.238 315 L C 1.167 178.085 176.870 0.080 0.000 1.106 315 L CA 0.307 55.163 54.840 0.026 0.000 0.898 315 L CB 0.760 42.772 42.059 -0.078 0.000 1.188 315 L HN 0.244 nan 8.230 nan 0.000 0.508 316 G N 0.310 109.173 108.800 0.106 0.000 2.143 316 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 316 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 316 G C -0.147 174.824 174.900 0.118 0.000 0.991 316 G CA 0.138 45.292 45.100 0.091 0.000 0.689 316 G HN 0.400 nan 8.290 nan 0.000 0.522 317 W N 1.354 122.655 121.300 0.002 0.000 2.238 317 W HA 0.656 5.317 4.660 0.001 0.000 0.321 317 W C 0.007 176.546 176.519 0.032 0.000 1.293 317 W CA -0.331 57.020 57.345 0.010 0.000 1.204 317 W CB 0.706 30.164 29.460 -0.004 0.000 1.167 317 W HN -0.037 nan 8.180 nan 0.000 0.553 318 K N 7.358 127.094 120.400 -1.107 0.000 2.501 318 K HA 0.330 4.650 4.320 0.001 0.000 0.252 318 K C -2.629 173.209 176.600 -1.269 0.000 0.934 318 K CA -1.903 53.729 56.287 -1.091 0.000 0.797 318 K CB 1.895 34.124 32.500 -0.452 0.000 1.270 318 K HN 0.327 nan 8.250 nan 0.000 0.431 319 P HA 0.217 nan 4.420 nan 0.000 0.275 319 P C 0.419 177.592 177.300 -0.213 0.000 1.227 319 P CA -0.302 62.533 63.100 -0.440 0.000 0.781 319 P CB 0.944 32.556 31.700 -0.147 0.000 0.906 320 L N 0.055 121.229 121.223 -0.081 0.000 2.307 320 L HA 0.105 4.446 4.340 0.001 0.000 0.211 320 L C 1.292 178.137 176.870 -0.040 0.000 1.099 320 L CA 0.679 55.485 54.840 -0.057 0.000 0.816 320 L CB -0.310 41.736 42.059 -0.021 0.000 0.952 320 L HN 0.339 nan 8.230 nan 0.000 0.455 321 E N 0.842 121.033 120.200 -0.016 0.000 2.250 321 E HA 0.325 4.675 4.350 0.001 0.000 0.265 321 E C -0.097 176.525 176.600 0.037 0.000 1.033 321 E CA -0.100 56.271 56.400 -0.048 0.000 0.888 321 E CB 1.604 31.201 29.700 -0.171 0.000 1.151 321 E HN 0.022 nan 8.360 nan 0.000 0.412 322 T N -2.376 112.202 114.554 0.040 0.000 2.949 322 T HA 0.303 4.654 4.350 0.001 0.000 0.287 322 T C 0.791 175.607 174.700 0.192 0.000 1.034 322 T CA -0.750 61.422 62.100 0.119 0.000 1.018 322 T CB 0.651 69.565 68.868 0.076 0.000 1.135 322 T HN 0.342 nan 8.240 nan 0.000 0.532 323 F N 0.740 120.773 119.950 0.139 0.000 2.171 323 F HA 0.002 4.530 4.527 0.001 0.000 0.300 323 F C 2.383 178.227 175.800 0.073 0.000 1.090 323 F CA 1.924 60.014 58.000 0.151 0.000 1.293 323 F CB -0.298 38.762 39.000 0.100 0.000 1.013 323 F HN 0.921 nan 8.300 nan 0.000 0.486 324 E N -0.035 120.172 120.200 0.012 0.000 2.038 324 E HA -0.255 4.096 4.350 0.001 0.000 0.195 324 E C 2.318 178.829 176.600 -0.149 0.000 1.000 324 E CA 1.998 58.343 56.400 -0.092 0.000 0.803 324 E CB -0.294 29.411 29.700 0.008 0.000 0.750 324 E HN 0.506 nan 8.360 nan 0.000 0.448 325 S N -0.425 115.214 115.700 -0.102 0.000 2.383 325 S HA -0.046 4.425 4.470 0.001 0.000 0.227 325 S C 2.180 176.655 174.600 -0.208 0.000 1.026 325 S CA 0.978 59.099 58.200 -0.131 0.000 0.981 325 S CB -0.669 62.462 63.200 -0.115 0.000 0.818 325 S HN 0.392 nan 8.310 nan 0.000 0.472 326 G N 1.543 110.208 108.800 -0.225 0.000 2.402 326 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 326 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 326 G C 1.349 176.262 174.900 0.021 0.000 1.162 326 G CA 0.816 45.742 45.100 -0.290 0.000 0.777 326 G HN 0.493 nan 8.290 nan 0.000 0.539 327 I N 0.575 121.032 120.570 -0.189 0.000 2.361 327 I HA -0.014 4.157 4.170 0.001 0.000 0.251 327 I C 2.607 178.653 176.117 -0.119 0.000 1.133 327 I CA 1.108 62.241 61.300 -0.279 0.000 1.413 327 I CB -0.230 37.237 38.000 -0.888 0.000 1.073 327 I HN 0.167 nan 8.210 nan 0.000 0.424 328 R N 0.416 120.838 120.500 -0.130 0.000 2.075 328 R HA -0.148 4.192 4.340 0.001 0.000 0.232 328 R C 2.263 178.561 176.300 -0.003 0.000 1.126 328 R CA 1.367 57.428 56.100 -0.066 0.000 0.963 328 R CB -0.160 30.096 30.300 -0.073 0.000 0.858 328 R HN 0.266 nan 8.270 nan 0.000 0.435 329 K N -0.532 119.862 120.400 -0.011 0.000 2.097 329 K HA -0.089 4.232 4.320 0.001 0.000 0.206 329 K C 1.955 178.671 176.600 0.194 0.000 1.049 329 K CA 1.943 58.263 56.287 0.055 0.000 0.933 329 K CB -0.022 32.457 32.500 -0.036 0.000 0.717 329 K HN 0.250 nan 8.250 nan 0.000 0.442 330 T N 0.925 115.627 114.554 0.246 0.000 2.737 330 T HA -0.098 4.253 4.350 0.001 0.000 0.265 330 T C 2.032 176.959 174.700 0.377 0.000 1.038 330 T CA 1.131 63.447 62.100 0.359 0.000 1.144 330 T CB -0.179 68.934 68.868 0.408 0.000 0.866 330 T HN -0.062 nan 8.240 nan 0.000 0.434 331 V N 1.760 121.793 119.914 0.198 0.000 2.343 331 V HA -0.189 3.932 4.120 0.001 0.000 0.247 331 V C 2.494 178.676 176.094 0.146 0.000 1.051 331 V CA 1.726 64.107 62.300 0.134 0.000 1.036 331 V CB -0.637 31.188 31.823 0.004 0.000 0.654 331 V HN 0.564 nan 8.190 nan 0.000 0.451 332 E N -1.331 118.935 120.200 0.110 0.000 2.110 332 E HA -0.287 4.063 4.350 0.001 0.000 0.193 332 E C 1.926 178.561 176.600 0.058 0.000 0.988 332 E CA 1.627 58.064 56.400 0.062 0.000 0.804 332 E CB -0.235 29.490 29.700 0.042 0.000 0.745 332 E HN 0.785 nan 8.360 nan 0.000 0.458 333 W N 0.499 121.775 121.300 -0.040 0.000 2.355 333 W HA -0.215 4.446 4.660 0.001 0.000 0.309 333 W C 1.629 177.996 176.519 -0.254 0.000 1.206 333 W CA 1.425 58.662 57.345 -0.179 0.000 1.284 333 W CB -0.328 28.972 29.460 -0.268 0.000 1.145 333 W HN 0.043 nan 8.180 nan 0.000 0.502 334 Y N 0.117 120.470 120.300 0.089 0.000 2.293 334 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 334 Y C 2.344 178.131 175.900 -0.188 0.000 1.137 334 Y CA 1.667 59.737 58.100 -0.050 0.000 1.202 334 Y CB -0.822 37.692 38.460 0.090 0.000 0.990 334 Y HN -0.094 nan 8.280 nan 0.000 0.537 335 L N -1.291 119.920 121.223 -0.020 0.000 2.217 335 L HA -0.140 4.200 4.340 0.001 0.000 0.211 335 L C 2.346 179.120 176.870 -0.160 0.000 1.107 335 L CA 0.986 55.785 54.840 -0.068 0.000 0.783 335 L CB -0.466 41.568 42.059 -0.042 0.000 0.919 335 L HN 0.175 nan 8.230 nan 0.000 0.442 336 A N -1.295 121.360 122.820 -0.276 0.000 2.238 336 A HA 0.063 4.383 4.320 0.001 0.000 0.210 336 A C 0.980 178.289 177.584 -0.459 0.000 1.179 336 A CA 0.276 52.118 52.037 -0.324 0.000 0.827 336 A CB -0.057 18.754 19.000 -0.315 0.000 0.856 336 A HN 0.352 nan 8.150 nan 0.000 0.488 337 N N 0.451 118.769 118.700 -0.636 0.000 2.660 337 N HA 0.028 4.769 4.740 0.001 0.000 0.316 337 N C 0.851 176.165 175.510 -0.326 0.000 1.774 337 N CA 0.743 53.394 53.050 -0.665 0.000 0.946 337 N CB 0.776 38.370 38.487 -1.489 0.000 1.322 337 N HN 0.490 nan 8.380 nan 0.000 0.492 338 T N -2.549 111.895 114.554 -0.184 0.000 2.962 338 T HA -0.196 4.155 4.350 0.001 0.000 0.270 338 T C 1.780 176.459 174.700 -0.036 0.000 1.088 338 T CA 1.069 63.124 62.100 -0.075 0.000 1.127 338 T CB 0.242 69.076 68.868 -0.058 0.000 0.883 338 T HN 0.100 nan 8.240 nan 0.000 0.493 339 Q N 0.197 119.972 119.800 -0.041 0.000 2.020 339 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 339 Q C 1.854 177.882 176.000 0.047 0.000 0.982 339 Q CA 1.918 57.720 55.803 -0.002 0.000 0.838 339 Q CB -0.850 27.889 28.738 0.001 0.000 0.899 339 Q HN 0.753 nan 8.270 nan 0.000 0.423 340 W N -0.504 120.734 121.300 -0.104 0.000 2.335 340 W HA -0.185 4.476 4.660 0.001 0.000 0.311 340 W C 1.865 178.374 176.519 -0.016 0.000 1.213 340 W CA 1.843 59.171 57.345 -0.028 0.000 1.274 340 W CB -0.343 29.112 29.460 -0.008 0.000 1.148 340 W HN 0.036 nan 8.180 nan 0.000 0.498 341 V N 1.476 121.509 119.914 0.198 0.000 2.407 341 V HA -0.360 3.761 4.120 0.001 0.000 0.248 341 V C 2.147 178.172 176.094 -0.116 0.000 1.055 341 V CA 2.244 64.582 62.300 0.063 0.000 1.049 341 V CB -1.003 30.915 31.823 0.158 0.000 0.662 341 V HN 0.258 nan 8.190 nan 0.000 0.455 342 N N 0.507 119.162 118.700 -0.075 0.000 2.270 342 N HA -0.095 4.646 4.740 0.001 0.000 0.181 342 N C 1.635 177.078 175.510 -0.112 0.000 1.016 342 N CA 1.024 54.027 53.050 -0.079 0.000 0.870 342 N CB -0.388 38.073 38.487 -0.042 0.000 0.979 342 N HN 0.520 nan 8.380 nan 0.000 0.431 343 N N 0.684 119.290 118.700 -0.157 0.000 2.171 343 N HA -0.081 4.660 4.740 0.001 0.000 0.184 343 N C 1.787 177.166 175.510 -0.219 0.000 1.021 343 N CA 0.874 53.825 53.050 -0.165 0.000 0.854 343 N CB -0.256 38.129 38.487 -0.170 0.000 0.994 343 N HN 0.210 nan 8.380 nan 0.000 0.426 344 V N -1.299 118.376 119.914 -0.397 0.000 3.444 344 V HA 0.102 4.222 4.120 0.001 0.000 0.271 344 V C 0.480 176.401 176.094 -0.288 0.000 1.188 344 V CA 0.776 62.848 62.300 -0.381 0.000 1.168 344 V CB -0.688 30.689 31.823 -0.744 0.000 0.810 344 V HN 0.037 nan 8.190 nan 0.000 0.500 345 K N 2.587 122.846 120.400 -0.234 0.000 2.360 345 K HA 0.421 4.742 4.320 0.001 0.000 0.235 345 K C 0.302 176.932 176.600 0.049 0.000 1.077 345 K CA 0.192 56.394 56.287 -0.141 0.000 1.035 345 K CB 1.107 33.522 32.500 -0.143 0.000 1.623 345 K HN 0.696 nan 8.250 nan 0.000 0.462 346 S N -0.645 115.137 115.700 0.137 0.000 2.690 346 S HA 0.344 4.814 4.470 0.001 0.000 0.285 346 S C 1.421 176.130 174.600 0.183 0.000 1.135 346 S CA -0.531 57.752 58.200 0.139 0.000 1.020 346 S CB 1.130 64.409 63.200 0.131 0.000 1.159 346 S HN 0.457 nan 8.310 nan 0.000 0.534 347 G N -0.234 108.646 108.800 0.133 0.000 2.443 347 G HA2 0.147 4.108 3.960 0.001 0.000 0.219 347 G HA3 0.147 4.108 3.960 0.001 0.000 0.219 347 G C 1.397 176.381 174.900 0.140 0.000 1.131 347 G CA 0.628 45.797 45.100 0.116 0.000 0.775 347 G HN 0.985 nan 8.290 nan 0.000 0.547 348 A N 0.279 123.204 122.820 0.174 0.000 1.873 348 A HA -0.020 4.301 4.320 0.001 0.000 0.215 348 A C 2.167 179.910 177.584 0.265 0.000 1.186 348 A CA 1.613 53.765 52.037 0.191 0.000 0.616 348 A CB -0.687 18.428 19.000 0.193 0.000 0.823 348 A HN 0.441 nan 8.150 nan 0.000 0.442 349 Y N 0.402 120.832 120.300 0.216 0.000 2.181 349 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 349 Y C 2.493 178.535 175.900 0.237 0.000 1.146 349 Y CA 2.395 60.666 58.100 0.285 0.000 1.164 349 Y CB -0.480 38.122 38.460 0.236 0.000 0.982 349 Y HN 0.377 nan 8.280 nan 0.000 0.515 350 Q N 0.179 120.017 119.800 0.063 0.000 2.124 350 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 350 Q C 2.314 178.279 176.000 -0.059 0.000 0.977 350 Q CA 2.181 57.943 55.803 -0.069 0.000 0.850 350 Q CB -0.557 28.201 28.738 0.034 0.000 0.901 350 Q HN 0.478 nan 8.270 nan 0.000 0.429 351 S N -0.244 115.476 115.700 0.033 0.000 2.382 351 S HA -0.125 4.346 4.470 0.001 0.000 0.228 351 S C 1.282 175.909 174.600 0.046 0.000 1.027 351 S CA 1.019 59.243 58.200 0.041 0.000 0.991 351 S CB -0.594 62.656 63.200 0.082 0.000 0.823 351 S HN 0.669 nan 8.310 nan 0.000 0.469 352 W N 2.173 123.427 121.300 -0.075 0.000 2.381 352 W HA -0.121 4.539 4.660 0.001 0.000 0.301 352 W C 1.346 177.832 176.519 -0.055 0.000 1.205 352 W CA 0.724 58.029 57.345 -0.067 0.000 1.285 352 W CB -0.224 29.206 29.460 -0.049 0.000 1.133 352 W HN 0.166 nan 8.180 nan 0.000 0.521 353 I N 1.778 122.125 120.570 -0.371 0.000 2.163 353 I HA -0.291 3.879 4.170 0.001 0.000 0.243 353 I C 2.284 178.271 176.117 -0.216 0.000 1.085 353 I CA 1.768 62.879 61.300 -0.315 0.000 1.347 353 I CB -1.468 36.339 38.000 -0.321 0.000 1.044 353 I HN 0.122 nan 8.210 nan 0.000 0.408 354 E N 0.115 120.203 120.200 -0.186 0.000 2.077 354 E HA -0.273 4.078 4.350 0.001 0.000 0.193 354 E C 2.142 178.626 176.600 -0.194 0.000 0.989 354 E CA 1.060 57.379 56.400 -0.135 0.000 0.800 354 E CB -0.172 29.477 29.700 -0.085 0.000 0.746 354 E HN 0.536 nan 8.360 nan 0.000 0.452 355 Q N 0.830 120.471 119.800 -0.265 0.000 2.050 355 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 355 Q C 1.849 177.559 176.000 -0.483 0.000 0.980 355 Q CA 1.657 57.283 55.803 -0.295 0.000 0.840 355 Q CB 0.009 28.625 28.738 -0.203 0.000 0.898 355 Q HN 0.070 nan 8.270 nan 0.000 0.424 356 N N -1.538 116.633 118.700 -0.882 0.000 2.415 356 N HA -0.047 4.694 4.740 0.001 0.000 0.176 356 N C 0.588 175.552 175.510 -0.909 0.000 1.042 356 N CA 0.858 53.273 53.050 -1.059 0.000 0.902 356 N CB 0.242 37.665 38.487 -1.774 0.000 0.986 356 N HN 0.284 nan 8.380 nan 0.000 0.447 357 Y N -0.122 119.973 120.300 -0.341 0.000 2.581 357 Y HA 0.243 4.794 4.550 0.001 0.000 0.271 357 Y C 0.203 176.020 175.900 -0.138 0.000 1.100 357 Y CA -0.451 57.536 58.100 -0.188 0.000 1.281 357 Y CB 0.031 38.392 38.460 -0.164 0.000 1.237 357 Y HN 0.056 nan 8.280 nan 0.000 0.514 358 E N 0.872 121.061 120.200 -0.017 0.000 2.259 358 E HA 0.371 4.722 4.350 0.001 0.000 0.281 358 E C 0.910 177.479 176.600 -0.052 0.000 1.037 358 E CA 0.205 56.589 56.400 -0.026 0.000 0.854 358 E CB 0.990 30.668 29.700 -0.037 0.000 1.051 358 E HN 0.424 nan 8.360 nan 0.000 0.409 359 G N 3.592 112.371 108.800 -0.034 0.000 2.198 359 G HA2 -0.398 3.563 3.960 0.001 0.000 0.260 359 G HA3 -0.398 3.563 3.960 0.001 0.000 0.260 359 G C 0.277 175.141 174.900 -0.060 0.000 1.025 359 G CA 0.492 45.567 45.100 -0.041 0.000 0.769 359 G HN 0.701 nan 8.290 nan 0.000 0.507 360 R N 0.179 120.640 120.500 -0.064 0.000 2.538 360 R HA 0.265 4.606 4.340 0.001 0.000 0.282 360 R C 1.196 177.446 176.300 -0.083 0.000 1.009 360 R CA 0.220 56.259 56.100 -0.101 0.000 1.063 360 R CB 0.310 30.554 30.300 -0.093 0.000 0.945 360 R HN 0.460 nan 8.270 nan 0.000 0.414 361 Q N 0.000 119.736 119.800 -0.106 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 361 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481