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 2ilv_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTXX DATA SEQUENCE XXXXXXXXAL NNPYVKVMRR LGIIDESQVI FWDSLKQL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.293 176.300 -0.012 0.000 1.140 25 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 25 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 26 K N 1.355 121.740 120.400 -0.025 0.000 2.265 26 K HA 0.617 4.897 4.320 -0.067 0.000 0.267 26 K C -1.509 175.027 176.600 -0.106 0.000 0.994 26 K CA -0.092 56.160 56.287 -0.059 0.000 0.860 26 K CB 1.953 34.425 32.500 -0.046 0.000 1.099 26 K HN 0.551 nan 8.250 nan 0.000 0.448 27 T N 4.795 119.278 114.554 -0.118 0.000 2.771 27 T HA 0.409 4.719 4.350 -0.067 0.000 0.291 27 T C -0.077 174.441 174.700 -0.303 0.000 0.954 27 T CA -0.332 61.690 62.100 -0.130 0.000 1.045 27 T CB 0.195 69.070 68.868 0.012 0.000 0.917 27 T HN 0.391 nan 8.240 nan 0.000 0.484 28 I N 3.009 123.400 120.570 -0.299 0.000 2.362 28 I HA 0.263 4.392 4.170 -0.067 0.000 0.289 28 I C 0.344 176.297 176.117 -0.274 0.000 0.994 28 I CA -0.664 60.398 61.300 -0.397 0.000 1.158 28 I CB 1.823 39.549 38.000 -0.457 0.000 1.315 28 I HN 0.462 nan 8.210 nan 0.000 0.451 29 T N 7.433 121.840 114.554 -0.245 0.000 2.744 29 T HA 0.542 4.852 4.350 -0.067 0.000 0.291 29 T C -0.331 174.022 174.700 -0.578 0.000 0.957 29 T CA -0.311 61.590 62.100 -0.332 0.000 1.002 29 T CB 0.618 69.319 68.868 -0.279 0.000 0.919 29 T HN 0.161 nan 8.240 nan 0.000 0.468 30 L N 4.217 125.121 121.223 -0.531 0.000 2.313 30 L HA 0.468 4.768 4.340 -0.067 0.000 0.283 30 L C -1.020 175.552 176.870 -0.497 0.000 1.013 30 L CA -0.650 53.903 54.840 -0.479 0.000 0.816 30 L CB 1.027 42.916 42.059 -0.284 0.000 1.236 30 L HN 0.576 nan 8.230 nan 0.000 0.419 31 Y N 4.736 124.816 120.300 -0.368 0.000 2.402 31 Y HA 0.639 5.149 4.550 -0.068 0.000 0.332 31 Y C -0.467 175.336 175.900 -0.162 0.000 0.960 31 Y CA -0.674 57.232 58.100 -0.323 0.000 1.228 31 Y CB 0.972 39.086 38.460 -0.577 0.000 1.120 31 Y HN 0.328 nan 8.280 nan 0.000 0.491 32 L N 3.892 125.161 121.223 0.075 0.000 2.381 32 L HA 0.645 4.945 4.340 -0.067 0.000 0.274 32 L C -1.136 175.780 176.870 0.077 0.000 0.988 32 L CA -0.654 54.220 54.840 0.056 0.000 0.824 32 L CB 2.184 44.251 42.059 0.013 0.000 1.263 32 L HN 0.436 nan 8.230 nan 0.000 0.410 33 D N 3.518 123.966 120.400 0.079 0.000 2.633 33 D HA 0.200 4.800 4.640 -0.067 0.000 0.198 33 D C -2.414 173.931 176.300 0.076 0.000 1.273 33 D CA -0.872 53.181 54.000 0.088 0.000 0.830 33 D CB 2.706 43.568 40.800 0.104 0.000 1.771 33 D HN 0.090 nan 8.370 nan 0.000 0.547 34 P HA 0.208 nan 4.420 nan 0.000 0.240 34 P C 0.230 177.544 177.300 0.022 0.000 1.190 34 P CA 0.285 63.369 63.100 -0.026 0.000 0.781 34 P CB 0.620 32.212 31.700 -0.180 0.000 0.931 35 A N -0.283 122.580 122.820 0.072 0.000 3.847 35 A HA 0.617 4.897 4.320 -0.067 0.000 0.152 35 A C 1.593 179.298 177.584 0.201 0.000 1.527 35 A CA 0.277 52.395 52.037 0.134 0.000 1.022 35 A CB -0.191 18.891 19.000 0.138 0.000 1.715 35 A HN -0.039 nan 8.150 nan 0.000 0.650 36 S N -2.018 113.815 115.700 0.222 0.000 3.148 36 S HA 0.113 4.543 4.470 -0.067 0.000 0.246 36 S C 1.698 176.467 174.600 0.282 0.000 1.041 36 S CA 0.501 58.872 58.200 0.285 0.000 0.813 36 S CB -0.570 62.730 63.200 0.167 0.000 0.813 36 S HN 0.432 nan 8.310 nan 0.000 0.546 37 L N 3.425 124.779 121.223 0.218 0.000 2.012 37 L HA 0.020 4.320 4.340 -0.067 0.000 0.210 37 L C -1.372 175.590 176.870 0.153 0.000 1.073 37 L CA 2.052 57.025 54.840 0.223 0.000 0.748 37 L CB -1.288 40.917 42.059 0.243 0.000 0.891 37 L HN 0.170 nan 8.230 nan 0.000 0.431 38 P HA -0.126 nan 4.420 nan 0.000 0.216 38 P C 1.524 178.701 177.300 -0.205 0.000 1.153 38 P CA 1.921 65.004 63.100 -0.028 0.000 0.848 38 P CB -0.192 31.572 31.700 0.106 0.000 0.787 39 A N -0.803 121.978 122.820 -0.066 0.000 1.933 39 A HA -0.179 4.101 4.320 -0.067 0.000 0.218 39 A C 2.154 179.472 177.584 -0.443 0.000 1.175 39 A CA 1.368 53.279 52.037 -0.210 0.000 0.628 39 A CB -1.681 17.317 19.000 -0.003 0.000 0.814 39 A HN 0.111 nan 8.150 nan 0.000 0.444 40 L N 0.599 121.662 121.223 -0.266 0.000 2.017 40 L HA -0.182 4.118 4.340 -0.067 0.000 0.208 40 L C 2.124 178.946 176.870 -0.079 0.000 1.073 40 L CA 1.947 56.694 54.840 -0.154 0.000 0.745 40 L CB -0.621 41.508 42.059 0.116 0.000 0.894 40 L HN 0.426 nan 8.230 nan 0.000 0.432 41 N N -1.036 117.549 118.700 -0.191 0.000 2.188 41 N HA -0.189 4.511 4.740 -0.067 0.000 0.184 41 N C 1.705 176.949 175.510 -0.443 0.000 1.018 41 N CA 1.280 54.136 53.050 -0.323 0.000 0.858 41 N CB -0.066 38.130 38.487 -0.484 0.000 0.989 41 N HN 0.574 nan 8.380 nan 0.000 0.426 42 Q N 0.704 120.147 119.800 -0.595 0.000 2.119 42 Q HA 0.011 4.311 4.340 -0.067 0.000 0.201 42 Q C 2.186 177.851 176.000 -0.559 0.000 0.972 42 Q CA 0.773 56.225 55.803 -0.585 0.000 0.847 42 Q CB -0.065 28.358 28.738 -0.525 0.000 0.903 42 Q HN 0.349 nan 8.270 nan 0.000 0.433 43 L N -0.157 120.847 121.223 -0.366 0.000 2.201 43 L HA -0.154 4.146 4.340 -0.067 0.000 0.212 43 L C 2.387 179.357 176.870 0.167 0.000 1.105 43 L CA 0.501 55.272 54.840 -0.116 0.000 0.775 43 L CB -0.272 41.660 42.059 -0.211 0.000 0.913 43 L HN 0.315 nan 8.230 nan 0.000 0.440 44 M N -0.025 119.657 119.600 0.136 0.000 2.156 44 M HA -0.194 4.245 4.480 -0.067 0.000 0.264 44 M C 1.892 178.164 176.300 -0.047 0.000 1.067 44 M CA 1.674 56.970 55.300 -0.007 0.000 1.131 44 M CB -0.560 31.944 32.600 -0.160 0.000 1.368 44 M HN 0.193 nan 8.290 nan 0.000 0.416 45 D N -0.729 119.625 120.400 -0.076 0.000 2.092 45 D HA -0.236 4.364 4.640 -0.067 0.000 0.193 45 D C 1.925 178.253 176.300 0.048 0.000 0.994 45 D CA 1.584 55.572 54.000 -0.020 0.000 0.828 45 D CB -0.325 40.469 40.800 -0.009 0.000 0.963 45 D HN 0.403 nan 8.370 nan 0.000 0.450 46 F N 1.820 121.654 119.950 -0.192 0.000 2.091 46 F HA -0.201 4.286 4.527 -0.067 0.000 0.299 46 F C 2.445 178.241 175.800 -0.006 0.000 1.103 46 F CA 1.820 59.778 58.000 -0.069 0.000 1.228 46 F CB -0.976 37.965 39.000 -0.098 0.000 0.984 46 F HN -0.064 nan 8.300 nan 0.000 0.477 47 T N 0.521 115.008 114.554 -0.112 0.000 2.652 47 T HA -0.270 4.040 4.350 -0.067 0.000 0.267 47 T C 1.844 176.389 174.700 -0.257 0.000 1.039 47 T CA 1.976 63.937 62.100 -0.231 0.000 1.153 47 T CB -0.469 68.447 68.868 0.080 0.000 0.863 47 T HN 0.407 nan 8.240 nan 0.000 0.428 48 Q N 0.887 120.602 119.800 -0.143 0.000 2.234 48 Q HA -0.048 4.252 4.340 -0.067 0.000 0.206 48 Q C 1.089 177.018 176.000 -0.119 0.000 0.980 48 Q CA 1.134 56.863 55.803 -0.124 0.000 0.869 48 Q CB -0.245 28.443 28.738 -0.082 0.000 0.912 48 Q HN 0.543 nan 8.270 nan 0.000 0.436 49 N N 0.740 119.379 118.700 -0.101 0.000 2.321 49 N HA -0.013 4.687 4.740 -0.067 0.000 0.242 49 N C 0.139 175.606 175.510 -0.071 0.000 1.141 49 N CA -0.145 52.866 53.050 -0.064 0.000 0.864 49 N CB 0.391 38.873 38.487 -0.009 0.000 1.100 49 N HN 0.266 nan 8.380 nan 0.000 0.510 50 N N -0.124 118.437 118.700 -0.231 0.000 2.336 50 N HA -0.027 4.673 4.740 -0.067 0.000 0.189 50 N C 1.130 176.577 175.510 -0.106 0.000 1.113 50 N CA 0.414 53.300 53.050 -0.272 0.000 0.858 50 N CB 0.214 38.157 38.487 -0.906 0.000 0.970 50 N HN 0.033 nan 8.380 nan 0.000 0.471 51 E N 0.801 120.936 120.200 -0.109 0.000 2.150 51 E HA -0.116 4.194 4.350 -0.067 0.000 0.193 51 E C -0.468 176.116 176.600 -0.027 0.000 0.985 51 E CA 0.574 56.924 56.400 -0.084 0.000 0.814 51 E CB -0.370 29.284 29.700 -0.078 0.000 0.752 51 E HN 0.413 nan 8.360 nan 0.000 0.466 52 D N 0.879 121.305 120.400 0.044 0.000 2.336 52 D HA -0.009 4.590 4.640 -0.067 0.000 0.249 52 D C 0.512 176.937 176.300 0.209 0.000 1.213 52 D CA -0.033 54.028 54.000 0.102 0.000 0.870 52 D CB 0.587 41.456 40.800 0.115 0.000 1.076 52 D HN -0.174 nan 8.370 nan 0.000 0.483 53 K N 1.857 122.299 120.400 0.069 0.000 2.426 53 K HA 0.009 4.289 4.320 -0.067 0.000 0.193 53 K C 1.431 178.133 176.600 0.170 0.000 1.028 53 K CA 0.414 56.683 56.287 -0.030 0.000 1.047 53 K CB 0.359 32.719 32.500 -0.234 0.000 0.821 53 K HN 0.499 nan 8.250 nan 0.000 0.513 54 T N -3.431 111.235 114.554 0.187 0.000 2.975 54 T HA 0.021 4.331 4.350 -0.067 0.000 0.261 54 T C 0.621 175.425 174.700 0.173 0.000 0.984 54 T CA -0.377 61.818 62.100 0.158 0.000 0.911 54 T CB -0.232 68.693 68.868 0.093 0.000 1.127 54 T HN 0.126 nan 8.240 nan 0.000 0.514 55 H N 3.855 123.001 119.070 0.125 0.000 3.070 55 H HA 0.194 4.710 4.556 -0.067 0.000 0.313 55 H C -2.739 172.617 175.328 0.046 0.000 0.997 55 H CA -1.157 54.934 56.048 0.072 0.000 1.438 55 H CB 0.823 30.628 29.762 0.073 0.000 1.455 55 H HN 0.118 nan 8.280 nan 0.000 0.575 56 P HA 0.131 nan 4.420 nan 0.000 0.266 56 P C -0.749 176.396 177.300 -0.258 0.000 1.215 56 P CA 0.353 63.278 63.100 -0.291 0.000 0.763 56 P CB 0.340 31.733 31.700 -0.512 0.000 0.806 57 R N 3.435 123.860 120.500 -0.125 0.000 2.575 57 R HA 0.613 4.913 4.340 -0.067 0.000 0.293 57 R C -0.575 175.574 176.300 -0.252 0.000 0.983 57 R CA -0.683 55.270 56.100 -0.246 0.000 0.887 57 R CB 1.944 32.129 30.300 -0.191 0.000 1.184 57 R HN 0.423 nan 8.270 nan 0.000 0.445 58 I N 3.233 123.556 120.570 -0.412 0.000 2.382 58 I HA 0.350 4.479 4.170 -0.067 0.000 0.286 58 I C -0.836 175.049 176.117 -0.386 0.000 1.002 58 I CA -0.594 60.540 61.300 -0.276 0.000 1.135 58 I CB 1.134 39.017 38.000 -0.194 0.000 1.288 58 I HN 0.405 nan 8.210 nan 0.000 0.448 59 F N 3.841 123.631 119.950 -0.267 0.000 2.361 59 F HA 0.495 4.980 4.527 -0.070 0.000 0.364 59 F C 0.970 176.794 175.800 0.040 0.000 1.117 59 F CA -0.546 57.389 58.000 -0.108 0.000 1.071 59 F CB 1.779 40.674 39.000 -0.174 0.000 1.188 59 F HN 0.502 nan 8.300 nan 0.000 0.464 60 G N 5.798 114.701 108.800 0.171 0.000 4.662 60 G HA2 0.505 4.425 3.960 -0.067 0.000 0.328 60 G HA3 0.505 4.425 3.960 -0.067 0.000 0.328 60 G C -0.792 174.204 174.900 0.160 0.000 1.451 60 G CA -0.315 44.874 45.100 0.148 0.000 1.154 60 G HN 0.531 nan 8.290 nan 0.000 0.547 61 L N 1.410 122.770 121.223 0.229 0.000 2.301 61 L HA 0.217 4.517 4.340 -0.067 0.000 0.278 61 L C 1.372 178.370 176.870 0.213 0.000 1.022 61 L CA -0.596 54.388 54.840 0.241 0.000 0.854 61 L CB 1.546 43.785 42.059 0.300 0.000 1.226 61 L HN 0.254 nan 8.230 nan 0.000 0.429 62 S N 1.355 117.141 115.700 0.143 0.000 2.383 62 S HA -0.119 4.311 4.470 -0.067 0.000 0.229 62 S C 1.650 176.276 174.600 0.043 0.000 1.030 62 S CA 1.415 59.665 58.200 0.082 0.000 1.002 62 S CB -0.115 63.117 63.200 0.053 0.000 0.829 62 S HN 0.585 nan 8.310 nan 0.000 0.467 63 R N -0.366 120.152 120.500 0.030 0.000 2.359 63 R HA 0.261 4.561 4.340 -0.067 0.000 0.231 63 R C -0.988 175.001 176.300 -0.518 0.000 0.913 63 R CA 0.101 56.073 56.100 -0.214 0.000 1.075 63 R CB 0.166 30.303 30.300 -0.270 0.000 1.087 63 R HN 0.276 nan 8.270 nan 0.000 0.515 64 F N 0.595 120.545 119.950 -0.001 0.000 2.536 64 F HA 0.305 4.799 4.527 -0.054 0.000 0.322 64 F C 0.038 175.807 175.800 -0.052 0.000 1.144 64 F CA -0.998 56.984 58.000 -0.030 0.000 0.924 64 F CB 1.678 40.662 39.000 -0.027 0.000 1.181 64 F HN -0.346 nan 8.300 nan 0.000 0.438 65 K N 5.504 125.936 120.400 0.052 0.000 2.266 65 K HA 0.357 4.637 4.320 -0.067 0.000 0.274 65 K C -0.339 176.212 176.600 -0.081 0.000 1.090 65 K CA -0.477 55.773 56.287 -0.061 0.000 0.925 65 K CB 0.413 32.855 32.500 -0.097 0.000 1.225 65 K HN 0.548 nan 8.250 nan 0.000 0.458 66 I N 6.390 126.880 120.570 -0.133 0.000 2.742 66 I HA 0.006 4.136 4.170 -0.067 0.000 0.287 66 I C -1.955 174.069 176.117 -0.156 0.000 1.186 66 I CA -1.780 59.428 61.300 -0.152 0.000 1.417 66 I CB -0.041 37.867 38.000 -0.152 0.000 1.377 66 I HN 0.384 nan 8.210 nan 0.000 0.556 67 P HA 0.045 nan 4.420 nan 0.000 0.264 67 P C 0.638 177.897 177.300 -0.067 0.000 1.193 67 P CA -0.064 62.977 63.100 -0.100 0.000 0.763 67 P CB 0.728 32.366 31.700 -0.103 0.000 0.810 68 D N 2.442 122.805 120.400 -0.062 0.000 2.149 68 D HA -0.175 4.425 4.640 -0.067 0.000 0.198 68 D C 1.524 177.833 176.300 0.015 0.000 0.990 68 D CA 1.273 55.255 54.000 -0.030 0.000 0.839 68 D CB -0.190 40.586 40.800 -0.039 0.000 0.948 68 D HN 0.517 nan 8.370 nan 0.000 0.460 69 N N 1.419 120.123 118.700 0.008 0.000 2.149 69 N HA -0.186 4.514 4.740 -0.067 0.000 0.188 69 N C 2.061 177.617 175.510 0.077 0.000 1.019 69 N CA 0.852 53.921 53.050 0.031 0.000 0.857 69 N CB -0.789 37.706 38.487 0.013 0.000 0.997 69 N HN 0.329 nan 8.380 nan 0.000 0.426 70 I N 0.749 121.363 120.570 0.073 0.000 2.333 70 I HA -0.083 4.047 4.170 -0.067 0.000 0.246 70 I C 2.319 178.622 176.117 0.310 0.000 1.106 70 I CA 0.501 61.910 61.300 0.181 0.000 1.411 70 I CB -0.144 37.872 38.000 0.027 0.000 1.082 70 I HN -0.016 nan 8.210 nan 0.000 0.420 71 I N 1.108 121.793 120.570 0.192 0.000 2.151 71 I HA -0.335 3.795 4.170 -0.067 0.000 0.243 71 I C 2.691 178.958 176.117 0.249 0.000 1.080 71 I CA 2.169 63.605 61.300 0.227 0.000 1.339 71 I CB -0.719 37.377 38.000 0.161 0.000 1.039 71 I HN 0.391 nan 8.210 nan 0.000 0.409 72 T N -1.923 112.734 114.554 0.171 0.000 2.929 72 T HA -0.207 4.103 4.350 -0.067 0.000 0.271 72 T C 1.661 176.435 174.700 0.123 0.000 1.085 72 T CA 0.971 63.147 62.100 0.127 0.000 1.125 72 T CB -0.354 68.561 68.868 0.077 0.000 0.874 72 T HN 0.436 nan 8.240 nan 0.000 0.494 73 Q N -0.300 119.603 119.800 0.172 0.000 2.436 73 Q HA 0.133 4.433 4.340 -0.067 0.000 0.209 73 Q C -0.444 175.452 176.000 -0.173 0.000 0.965 73 Q CA 0.612 56.426 55.803 0.018 0.000 0.910 73 Q CB 0.053 28.810 28.738 0.031 0.000 0.980 73 Q HN 0.674 nan 8.270 nan 0.000 0.491 74 Y N -0.590 119.789 120.300 0.131 0.000 2.549 74 Y HA 0.388 4.899 4.550 -0.065 0.000 0.339 74 Y C 0.068 176.018 175.900 0.083 0.000 1.053 74 Y CA -0.947 57.235 58.100 0.135 0.000 1.105 74 Y CB 1.630 40.217 38.460 0.212 0.000 1.258 74 Y HN -0.183 nan 8.280 nan 0.000 0.478 75 Q N 0.198 120.127 119.800 0.215 0.000 2.528 75 Q HA 0.346 4.646 4.340 -0.067 0.000 0.289 75 Q C -0.790 175.268 176.000 0.097 0.000 1.091 75 Q CA -1.054 54.818 55.803 0.116 0.000 0.797 75 Q CB 1.788 30.572 28.738 0.076 0.000 1.466 75 Q HN 0.736 nan 8.270 nan 0.000 0.436 76 N N 0.338 119.047 118.700 0.016 0.000 2.735 76 N HA -0.216 4.484 4.740 -0.067 0.000 0.248 76 N C -0.999 174.391 175.510 -0.199 0.000 1.083 76 N CA 0.881 53.933 53.050 0.003 0.000 0.703 76 N CB -1.247 37.333 38.487 0.155 0.000 1.005 76 N HN 0.557 nan 8.380 nan 0.000 0.550 77 I N 0.514 120.877 120.570 -0.345 0.000 2.354 77 I HA 0.280 4.410 4.170 -0.067 0.000 0.292 77 I C -0.085 175.673 176.117 -0.598 0.000 0.989 77 I CA -0.538 60.571 61.300 -0.318 0.000 1.188 77 I CB 0.677 38.636 38.000 -0.068 0.000 1.342 77 I HN 0.096 nan 8.210 nan 0.000 0.457 78 H N 5.777 124.683 119.070 -0.274 0.000 2.894 78 H HA 0.621 5.136 4.556 -0.068 0.000 0.368 78 H C -1.575 173.373 175.328 -0.633 0.000 1.181 78 H CA -0.465 55.414 56.048 -0.280 0.000 1.146 78 H CB 1.958 31.667 29.762 -0.089 0.000 1.839 78 H HN 0.365 nan 8.280 nan 0.000 0.557 79 F N 0.546 120.634 119.950 0.231 0.000 2.561 79 F HA 0.517 5.003 4.527 -0.068 0.000 0.313 79 F C -0.843 175.012 175.800 0.093 0.000 1.126 79 F CA -0.866 57.224 58.000 0.149 0.000 0.918 79 F CB 1.972 41.026 39.000 0.090 0.000 1.199 79 F HN 0.246 nan 8.300 nan 0.000 0.444 80 V N 3.319 123.367 119.914 0.222 0.000 2.709 80 V HA 0.517 4.597 4.120 -0.067 0.000 0.308 80 V C -0.801 175.354 176.094 0.101 0.000 1.062 80 V CA -0.524 61.840 62.300 0.108 0.000 0.901 80 V CB 1.929 33.765 31.823 0.022 0.000 1.003 80 V HN 0.656 nan 8.190 nan 0.000 0.425 81 E N 4.875 125.111 120.200 0.060 0.000 2.373 81 E HA 0.436 4.746 4.350 -0.067 0.000 0.263 81 E C -0.807 175.806 176.600 0.020 0.000 1.073 81 E CA -0.213 56.214 56.400 0.044 0.000 0.894 81 E CB 1.366 31.083 29.700 0.027 0.000 1.008 81 E HN 0.571 nan 8.360 nan 0.000 0.420 82 L N 1.388 122.623 121.223 0.020 0.000 2.317 82 L HA 0.506 4.806 4.340 -0.067 0.000 0.281 82 L C 0.328 177.194 176.870 -0.006 0.000 1.024 82 L CA -0.640 54.201 54.840 0.001 0.000 0.810 82 L CB 1.172 43.229 42.059 -0.003 0.000 1.240 82 L HN 0.184 nan 8.230 nan 0.000 0.427 83 K N 2.036 122.430 120.400 -0.011 0.000 2.468 83 K HA 0.206 4.486 4.320 -0.067 0.000 0.252 83 K C -1.105 175.490 176.600 -0.008 0.000 0.932 83 K CA -0.569 55.714 56.287 -0.008 0.000 0.794 83 K CB 1.578 34.077 32.500 -0.003 0.000 1.241 83 K HN 0.675 nan 8.250 nan 0.000 0.428 84 D N 3.187 123.581 120.400 -0.010 0.000 2.708 84 D HA -0.209 4.391 4.640 -0.067 0.000 0.236 84 D C -0.714 175.574 176.300 -0.020 0.000 1.146 84 D CA 0.950 54.947 54.000 -0.006 0.000 0.662 84 D CB -0.770 40.040 40.800 0.017 0.000 1.059 84 D HN 0.852 nan 8.370 nan 0.000 0.428 85 N N -1.159 117.496 118.700 -0.074 0.000 2.776 85 N HA -0.246 4.454 4.740 -0.067 0.000 0.249 85 N C 0.074 175.562 175.510 -0.035 0.000 1.111 85 N CA 1.686 54.658 53.050 -0.130 0.000 0.711 85 N CB -0.895 37.497 38.487 -0.159 0.000 1.065 85 N HN 0.805 nan 8.380 nan 0.000 0.556 86 R N -2.094 118.399 120.500 -0.012 0.000 2.604 86 R HA 0.462 4.762 4.340 -0.067 0.000 0.261 86 R C -3.375 172.924 176.300 -0.001 0.000 1.080 86 R CA -1.397 54.714 56.100 0.018 0.000 0.917 86 R CB 1.671 32.003 30.300 0.054 0.000 1.252 86 R HN -0.260 nan 8.270 nan 0.000 0.456 87 P HA -0.030 nan 4.420 nan 0.000 0.266 87 P C 0.051 177.308 177.300 -0.073 0.000 1.195 87 P CA 0.216 63.295 63.100 -0.034 0.000 0.768 87 P CB 0.803 32.479 31.700 -0.040 0.000 0.838 88 T N -0.287 114.212 114.554 -0.092 0.000 2.698 88 T HA 0.087 4.397 4.350 -0.067 0.000 0.295 88 T C 1.250 175.772 174.700 -0.297 0.000 1.007 88 T CA -0.230 61.788 62.100 -0.137 0.000 0.980 88 T CB 0.182 68.995 68.868 -0.091 0.000 1.036 88 T HN 0.229 nan 8.240 nan 0.000 0.526 89 E N 0.657 120.635 120.200 -0.370 0.000 2.160 89 E HA -0.027 4.282 4.350 -0.067 0.000 0.195 89 E C 2.301 178.585 176.600 -0.527 0.000 0.991 89 E CA 1.287 57.280 56.400 -0.677 0.000 0.810 89 E CB -1.002 28.496 29.700 -0.337 0.000 0.742 89 E HN 0.760 nan 8.360 nan 0.000 0.466 90 A N 0.928 123.600 122.820 -0.247 0.000 2.148 90 A HA -0.218 4.062 4.320 -0.067 0.000 0.222 90 A C 2.075 179.575 177.584 -0.139 0.000 1.161 90 A CA 1.356 53.315 52.037 -0.131 0.000 0.662 90 A CB -0.665 18.297 19.000 -0.064 0.000 0.799 90 A HN 0.315 nan 8.150 nan 0.000 0.466 91 L N -1.485 119.599 121.223 -0.232 0.000 2.131 91 L HA -0.090 4.210 4.340 -0.067 0.000 0.210 91 L C 1.982 178.817 176.870 -0.058 0.000 1.092 91 L CA 1.882 56.627 54.840 -0.158 0.000 0.759 91 L CB -0.602 41.370 42.059 -0.146 0.000 0.903 91 L HN 0.338 nan 8.230 nan 0.000 0.435 92 F N -0.333 119.543 119.950 -0.123 0.000 2.206 92 F HA -0.075 4.413 4.527 -0.064 0.000 0.298 92 F C 2.510 178.269 175.800 -0.067 0.000 1.090 92 F CA 1.282 59.222 58.000 -0.099 0.000 1.323 92 F CB -2.002 37.093 39.000 0.159 0.000 1.028 92 F HN 0.075 nan 8.300 nan 0.000 0.492 93 T N 1.013 115.648 114.554 0.136 0.000 2.720 93 T HA -0.172 4.138 4.350 -0.067 0.000 0.268 93 T C 2.233 176.914 174.700 -0.031 0.000 1.037 93 T CA 1.556 63.691 62.100 0.059 0.000 1.144 93 T CB -0.538 68.349 68.868 0.033 0.000 0.864 93 T HN 0.169 nan 8.240 nan 0.000 0.444 94 I N 0.617 121.121 120.570 -0.110 0.000 2.202 94 I HA -0.090 4.040 4.170 -0.067 0.000 0.242 94 I C 2.259 178.276 176.117 -0.168 0.000 1.091 94 I CA 1.160 62.311 61.300 -0.249 0.000 1.368 94 I CB -0.402 37.372 38.000 -0.376 0.000 1.058 94 I HN 0.157 nan 8.210 nan 0.000 0.410 95 L N 0.177 121.272 121.223 -0.213 0.000 2.141 95 L HA -0.203 4.097 4.340 -0.067 0.000 0.209 95 L C 1.895 178.750 176.870 -0.025 0.000 1.094 95 L CA 0.965 55.667 54.840 -0.230 0.000 0.763 95 L CB -0.723 40.845 42.059 -0.818 0.000 0.908 95 L HN 0.241 nan 8.230 nan 0.000 0.437 96 D N 0.071 120.474 120.400 0.004 0.000 2.315 96 D HA -0.203 4.397 4.640 -0.067 0.000 0.211 96 D C 2.115 178.407 176.300 -0.013 0.000 0.977 96 D CA 0.996 55.031 54.000 0.058 0.000 0.894 96 D CB -0.071 40.782 40.800 0.089 0.000 0.910 96 D HN 0.491 nan 8.370 nan 0.000 0.490 97 Q N -0.883 118.872 119.800 -0.075 0.000 2.378 97 Q HA -0.056 4.244 4.340 -0.067 0.000 0.205 97 Q C -0.021 175.693 176.000 -0.477 0.000 0.954 97 Q CA 0.479 56.120 55.803 -0.269 0.000 0.901 97 Q CB 0.216 28.731 28.738 -0.372 0.000 0.981 97 Q HN 0.426 nan 8.270 nan 0.000 0.483 98 Y N 0.904 121.172 120.300 -0.052 0.000 2.944 98 Y HA 0.218 4.728 4.550 -0.067 0.000 0.335 98 Y C -1.643 174.236 175.900 -0.036 0.000 1.075 98 Y CA -2.304 55.770 58.100 -0.043 0.000 1.240 98 Y CB 0.845 39.268 38.460 -0.062 0.000 1.167 98 Y HN 0.056 nan 8.280 nan 0.000 0.555 99 P HA 0.036 nan 4.420 nan 0.000 0.245 99 P C 0.861 178.180 177.300 0.032 0.000 1.212 99 P CA 0.496 63.609 63.100 0.022 0.000 0.774 99 P CB 0.591 32.291 31.700 -0.001 0.000 0.999 100 G N 0.344 109.174 108.800 0.051 0.000 2.537 100 G HA2 0.197 4.117 3.960 -0.067 0.000 0.297 100 G HA3 0.197 4.117 3.960 -0.067 0.000 0.297 100 G C -0.590 174.331 174.900 0.034 0.000 1.310 100 G CA -0.824 44.299 45.100 0.039 0.000 1.027 100 G HN 0.055 nan 8.290 nan 0.000 0.505 101 N N -0.050 118.662 118.700 0.021 0.000 2.440 101 N HA 0.256 4.956 4.740 -0.067 0.000 0.265 101 N C 0.070 175.580 175.510 0.000 0.000 1.239 101 N CA 0.239 53.296 53.050 0.011 0.000 0.909 101 N CB 0.519 39.009 38.487 0.005 0.000 1.066 101 N HN 0.508 nan 8.380 nan 0.000 0.474 102 I N -1.673 118.891 120.570 -0.009 0.000 2.493 102 I HA 0.511 4.640 4.170 -0.067 0.000 0.298 102 I C -0.552 175.528 176.117 -0.062 0.000 0.998 102 I CA -0.907 60.364 61.300 -0.049 0.000 1.137 102 I CB 1.903 39.862 38.000 -0.069 0.000 1.310 102 I HN 0.307 nan 8.210 nan 0.000 0.445 103 E N 6.268 126.416 120.200 -0.087 0.000 2.158 103 E HA 0.518 4.827 4.350 -0.067 0.000 0.271 103 E C -1.240 175.280 176.600 -0.133 0.000 0.911 103 E CA -0.753 55.593 56.400 -0.091 0.000 0.767 103 E CB 2.620 32.279 29.700 -0.069 0.000 1.120 103 E HN 0.549 nan 8.360 nan 0.000 0.405 104 L N 3.182 124.311 121.223 -0.156 0.000 2.265 104 L HA 0.316 4.616 4.340 -0.067 0.000 0.288 104 L C 0.080 176.822 176.870 -0.214 0.000 1.058 104 L CA -0.742 53.979 54.840 -0.199 0.000 0.809 104 L CB 0.458 42.389 42.059 -0.213 0.000 1.179 104 L HN 0.385 nan 8.230 nan 0.000 0.429 105 N N 5.213 123.795 118.700 -0.197 0.000 2.462 105 N HA 0.403 5.103 4.740 -0.067 0.000 0.242 105 N C -0.946 174.436 175.510 -0.212 0.000 1.010 105 N CA -0.271 52.666 53.050 -0.188 0.000 0.939 105 N CB 0.505 38.929 38.487 -0.106 0.000 1.127 105 N HN 0.449 nan 8.380 nan 0.000 0.509 106 I N 3.241 123.641 120.570 -0.283 0.000 2.354 106 I HA 0.238 4.368 4.170 -0.067 0.000 0.292 106 I C 0.039 175.987 176.117 -0.282 0.000 0.989 106 I CA -0.758 60.382 61.300 -0.265 0.000 1.188 106 I CB 1.133 38.939 38.000 -0.324 0.000 1.342 106 I HN 0.302 nan 8.210 nan 0.000 0.457 107 H N 7.317 126.297 119.070 -0.150 0.000 2.504 107 H HA 0.599 5.115 4.556 -0.068 0.000 0.322 107 H C -0.769 174.593 175.328 0.056 0.000 1.055 107 H CA -0.545 55.536 56.048 0.054 0.000 1.231 107 H CB 1.989 31.884 29.762 0.222 0.000 1.417 107 H HN 0.370 nan 8.280 nan 0.000 0.472 108 L N 2.311 123.626 121.223 0.153 0.000 2.371 108 L HA 0.212 4.512 4.340 -0.067 0.000 0.262 108 L C 0.548 177.530 176.870 0.186 0.000 1.006 108 L CA -1.045 53.847 54.840 0.087 0.000 0.818 108 L CB 2.208 44.209 42.059 -0.097 0.000 1.354 108 L HN 0.556 nan 8.230 nan 0.000 0.415 109 N N 1.750 120.548 118.700 0.165 0.000 2.440 109 N HA 0.059 4.759 4.740 -0.067 0.000 0.265 109 N C 0.860 176.443 175.510 0.122 0.000 1.239 109 N CA 0.369 53.530 53.050 0.185 0.000 0.909 109 N CB 0.932 39.559 38.487 0.233 0.000 1.066 109 N HN 0.568 nan 8.380 nan 0.000 0.474 110 I N 3.349 123.988 120.570 0.115 0.000 2.127 110 I HA -0.311 3.819 4.170 -0.067 0.000 0.241 110 I C 2.222 178.319 176.117 -0.033 0.000 1.075 110 I CA 1.435 62.768 61.300 0.055 0.000 1.334 110 I CB -0.267 37.797 38.000 0.106 0.000 1.040 110 I HN 0.645 nan 8.210 nan 0.000 0.405 111 A N -0.135 122.618 122.820 -0.111 0.000 1.940 111 A HA -0.220 4.060 4.320 -0.067 0.000 0.219 111 A C 1.918 179.291 177.584 -0.351 0.000 1.176 111 A CA 1.633 53.499 52.037 -0.286 0.000 0.631 111 A CB -0.768 17.974 19.000 -0.429 0.000 0.814 111 A HN 0.520 nan 8.150 nan 0.000 0.446 112 H N -0.249 118.830 119.070 0.015 0.000 2.549 112 H HA 0.109 4.625 4.556 -0.067 0.000 0.279 112 H C 2.123 177.493 175.328 0.071 0.000 1.018 112 H CA 0.723 56.788 56.048 0.029 0.000 1.175 112 H CB -0.070 29.697 29.762 0.008 0.000 1.485 112 H HN 0.696 nan 8.280 nan 0.000 0.543 113 S N 0.470 116.266 115.700 0.161 0.000 2.392 113 S HA -0.160 4.270 4.470 -0.067 0.000 0.232 113 S C 2.166 176.947 174.600 0.302 0.000 1.041 113 S CA 1.362 59.653 58.200 0.153 0.000 1.026 113 S CB -0.907 62.379 63.200 0.144 0.000 0.845 113 S HN 0.129 nan 8.310 nan 0.000 0.465 114 V N 1.776 121.935 119.914 0.409 0.000 2.323 114 V HA -0.119 3.960 4.120 -0.067 0.000 0.244 114 V C 3.044 179.367 176.094 0.381 0.000 1.041 114 V CA 1.727 64.332 62.300 0.510 0.000 1.025 114 V CB -0.747 31.255 31.823 0.298 0.000 0.656 114 V HN 0.448 nan 8.190 nan 0.000 0.451 115 Q N -0.244 119.705 119.800 0.249 0.000 2.046 115 Q HA -0.079 4.221 4.340 -0.067 0.000 0.200 115 Q C 2.336 178.445 176.000 0.181 0.000 0.975 115 Q CA 1.481 57.405 55.803 0.201 0.000 0.836 115 Q CB -0.484 28.346 28.738 0.155 0.000 0.896 115 Q HN 0.537 nan 8.270 nan 0.000 0.428 116 L N 0.187 121.499 121.223 0.149 0.000 2.043 116 L HA -0.177 4.123 4.340 -0.067 0.000 0.212 116 L C 2.392 179.302 176.870 0.067 0.000 1.075 116 L CA 1.000 55.891 54.840 0.085 0.000 0.752 116 L CB -0.339 41.754 42.059 0.056 0.000 0.891 116 L HN 0.160 nan 8.230 nan 0.000 0.432 117 I N -0.847 119.774 120.570 0.086 0.000 3.251 117 I HA -0.174 3.956 4.170 -0.067 0.000 0.277 117 I C 2.648 178.869 176.117 0.173 0.000 1.268 117 I CA 0.335 61.665 61.300 0.050 0.000 1.449 117 I CB -0.104 37.863 38.000 -0.055 0.000 1.083 117 I HN 0.201 nan 8.210 nan 0.000 0.464 118 R N 1.483 122.159 120.500 0.292 0.000 2.097 118 R HA -0.193 4.107 4.340 -0.067 0.000 0.236 118 R C -0.667 175.806 176.300 0.289 0.000 1.135 118 R CA 2.350 58.673 56.100 0.373 0.000 0.934 118 R CB -1.300 29.210 30.300 0.349 0.000 0.846 118 R HN 0.259 nan 8.270 nan 0.000 0.431 119 P HA -0.058 nan 4.420 nan 0.000 0.221 119 P C 1.071 178.605 177.300 0.389 0.000 1.150 119 P CA 1.096 64.403 63.100 0.344 0.000 0.800 119 P CB -0.016 31.817 31.700 0.222 0.000 0.787 120 I N -1.226 119.471 120.570 0.210 0.000 2.179 120 I HA -0.223 3.907 4.170 -0.067 0.000 0.242 120 I C 1.838 178.006 176.117 0.085 0.000 1.088 120 I CA 1.243 62.618 61.300 0.125 0.000 1.357 120 I CB -0.650 37.341 38.000 -0.015 0.000 1.051 120 I HN -0.095 nan 8.210 nan 0.000 0.409 121 L N 0.653 121.889 121.223 0.022 0.000 2.141 121 L HA -0.116 4.184 4.340 -0.067 0.000 0.209 121 L C 2.613 179.421 176.870 -0.102 0.000 1.094 121 L CA 1.857 56.607 54.840 -0.150 0.000 0.763 121 L CB -1.402 40.535 42.059 -0.205 0.000 0.908 121 L HN 0.191 nan 8.230 nan 0.000 0.437 122 A N -2.080 120.857 122.820 0.195 0.000 1.968 122 A HA -0.225 4.055 4.320 -0.067 0.000 0.217 122 A C 2.259 179.911 177.584 0.114 0.000 1.169 122 A CA 0.964 53.196 52.037 0.324 0.000 0.638 122 A CB -0.717 18.506 19.000 0.372 0.000 0.812 122 A HN 0.426 nan 8.150 nan 0.000 0.446 123 Y N 0.239 120.478 120.300 -0.102 0.000 2.184 123 Y HA -0.133 4.378 4.550 -0.066 0.000 0.290 123 Y C 2.549 178.441 175.900 -0.013 0.000 1.129 123 Y CA 1.944 59.906 58.100 -0.230 0.000 1.144 123 Y CB -0.274 38.062 38.460 -0.208 0.000 0.995 123 Y HN 0.248 nan 8.280 nan 0.000 0.513 124 R N -0.180 120.336 120.500 0.027 0.000 2.103 124 R HA -0.240 4.060 4.340 -0.067 0.000 0.242 124 R C 2.241 178.465 176.300 -0.127 0.000 1.142 124 R CA 2.158 58.209 56.100 -0.081 0.000 0.960 124 R CB -0.987 29.220 30.300 -0.156 0.000 0.858 124 R HN 0.465 nan 8.270 nan 0.000 0.439 125 F N 0.824 120.721 119.950 -0.089 0.000 2.154 125 F HA -0.280 4.207 4.527 -0.068 0.000 0.301 125 F C 2.938 178.611 175.800 -0.211 0.000 1.087 125 F CA 1.993 59.922 58.000 -0.118 0.000 1.274 125 F CB -0.182 38.765 39.000 -0.088 0.000 1.009 125 F HN 0.231 nan 8.300 nan 0.000 0.485 126 K N -0.326 119.978 120.400 -0.160 0.000 2.243 126 K HA -0.036 4.244 4.320 -0.067 0.000 0.201 126 K C 0.397 176.565 176.600 -0.720 0.000 1.051 126 K CA 1.394 57.389 56.287 -0.487 0.000 0.970 126 K CB -1.121 30.956 32.500 -0.705 0.000 0.755 126 K HN 0.526 nan 8.250 nan 0.000 0.465 127 H N -0.240 118.661 119.070 -0.283 0.000 2.591 127 H HA 0.328 4.844 4.556 -0.067 0.000 0.241 127 H C 0.868 176.113 175.328 -0.139 0.000 1.292 127 H CA -0.876 55.025 56.048 -0.244 0.000 1.022 127 H CB 0.693 30.221 29.762 -0.389 0.000 1.875 127 H HN 0.015 nan 8.280 nan 0.000 0.570 128 L N 0.537 121.739 121.223 -0.035 0.000 2.043 128 L HA -0.196 4.104 4.340 -0.067 0.000 0.212 128 L C 1.385 178.254 176.870 -0.001 0.000 1.075 128 L CA 1.759 56.590 54.840 -0.014 0.000 0.752 128 L CB -0.595 41.465 42.059 0.001 0.000 0.891 128 L HN 0.468 nan 8.230 nan 0.000 0.432 129 D N -0.778 119.623 120.400 0.002 0.000 2.182 129 D HA -0.184 4.416 4.640 -0.067 0.000 0.201 129 D C 2.207 178.515 176.300 0.012 0.000 0.986 129 D CA 1.257 55.261 54.000 0.006 0.000 0.847 129 D CB 0.141 40.944 40.800 0.005 0.000 0.942 129 D HN 0.492 nan 8.370 nan 0.000 0.467 130 R N -1.198 119.316 120.500 0.022 0.000 2.369 130 R HA 0.248 4.548 4.340 -0.067 0.000 0.210 130 R C -0.224 176.087 176.300 0.019 0.000 0.881 130 R CA -0.085 56.028 56.100 0.021 0.000 1.031 130 R CB 0.529 30.845 30.300 0.027 0.000 1.184 130 R HN -0.127 nan 8.270 nan 0.000 0.581 131 V N 2.960 122.889 119.914 0.025 0.000 2.350 131 V HA 0.358 4.438 4.120 -0.067 0.000 0.276 131 V C -0.147 175.944 176.094 -0.005 0.000 1.028 131 V CA -0.535 61.779 62.300 0.025 0.000 0.860 131 V CB 1.120 32.989 31.823 0.076 0.000 0.990 131 V HN 0.466 nan 8.190 nan 0.000 0.453 132 S N 5.334 121.021 115.700 -0.023 0.000 2.638 132 S HA 0.757 5.187 4.470 -0.067 0.000 0.302 132 S C -0.689 173.860 174.600 -0.084 0.000 1.096 132 S CA -0.878 57.303 58.200 -0.032 0.000 0.953 132 S CB 1.962 65.155 63.200 -0.012 0.000 1.107 132 S HN 0.428 nan 8.310 nan 0.000 0.503 133 I N 2.318 122.825 120.570 -0.105 0.000 2.306 133 I HA 0.243 4.373 4.170 -0.067 0.000 0.288 133 I C 1.549 177.555 176.117 -0.184 0.000 1.036 133 I CA -0.385 60.755 61.300 -0.266 0.000 1.221 133 I CB 1.229 38.836 38.000 -0.655 0.000 1.385 133 I HN 0.871 nan 8.210 nan 0.000 0.472 134 Q N 6.341 126.041 119.800 -0.167 0.000 2.016 134 Q HA -0.117 4.183 4.340 -0.067 0.000 0.200 134 Q C 0.119 176.051 176.000 -0.112 0.000 0.978 134 Q CA 1.457 57.196 55.803 -0.106 0.000 0.833 134 Q CB 0.415 29.092 28.738 -0.101 0.000 0.895 134 Q HN 0.790 nan 8.270 nan 0.000 0.427 135 Q N -1.234 118.449 119.800 -0.195 0.000 2.578 135 Q HA 0.496 4.796 4.340 -0.067 0.000 0.284 135 Q C -1.748 174.066 176.000 -0.311 0.000 0.960 135 Q CA -0.652 55.034 55.803 -0.195 0.000 0.809 135 Q CB 0.873 29.521 28.738 -0.150 0.000 1.462 135 Q HN 0.137 nan 8.270 nan 0.000 0.392 136 L N 1.816 122.853 121.223 -0.309 0.000 2.356 136 L HA 0.587 4.887 4.340 -0.067 0.000 0.277 136 L C -0.779 175.827 176.870 -0.439 0.000 0.996 136 L CA -0.876 53.714 54.840 -0.417 0.000 0.822 136 L CB 1.843 43.629 42.059 -0.455 0.000 1.256 136 L HN 0.623 nan 8.230 nan 0.000 0.413 137 N N 4.090 122.473 118.700 -0.529 0.000 2.392 137 N HA 0.627 5.327 4.740 -0.067 0.000 0.283 137 N C -1.191 173.994 175.510 -0.540 0.000 1.003 137 N CA -0.488 52.241 53.050 -0.536 0.000 0.892 137 N CB 2.719 40.861 38.487 -0.574 0.000 1.193 137 N HN 0.308 nan 8.380 nan 0.000 0.487 138 L N 2.661 123.499 121.223 -0.642 0.000 2.354 138 L HA 0.553 4.853 4.340 -0.067 0.000 0.269 138 L C -1.140 175.470 176.870 -0.434 0.000 1.005 138 L CA -0.657 53.904 54.840 -0.466 0.000 0.819 138 L CB 1.251 43.002 42.059 -0.513 0.000 1.311 138 L HN 0.435 nan 8.230 nan 0.000 0.423 139 Y N -0.452 119.911 120.300 0.106 0.000 2.492 139 Y HA 0.367 4.877 4.550 -0.066 0.000 0.346 139 Y C -0.388 175.636 175.900 0.208 0.000 0.997 139 Y CA -1.323 56.886 58.100 0.181 0.000 1.025 139 Y CB 1.496 40.021 38.460 0.109 0.000 1.263 139 Y HN 0.453 nan 8.280 nan 0.000 0.454 140 D N 1.806 122.467 120.400 0.436 0.000 2.488 140 D HA -0.081 4.519 4.640 -0.067 0.000 0.238 140 D C 0.658 177.113 176.300 0.259 0.000 1.138 140 D CA 0.729 54.937 54.000 0.347 0.000 0.873 140 D CB 1.171 42.225 40.800 0.424 0.000 1.183 140 D HN 0.820 nan 8.370 nan 0.000 0.458 141 D N 1.048 121.548 120.400 0.167 0.000 2.144 141 D HA -0.034 4.566 4.640 -0.067 0.000 0.199 141 D C 1.011 177.388 176.300 0.127 0.000 0.984 141 D CA 1.581 55.663 54.000 0.136 0.000 0.834 141 D CB 0.329 41.161 40.800 0.054 0.000 0.955 141 D HN 0.616 nan 8.370 nan 0.000 0.465 142 G N -1.471 107.384 108.800 0.093 0.000 2.384 142 G HA2 -0.110 3.810 3.960 -0.067 0.000 0.150 142 G HA3 -0.110 3.810 3.960 -0.067 0.000 0.150 142 G C 0.808 175.636 174.900 -0.120 0.000 1.269 142 G CA 0.356 45.456 45.100 -0.001 0.000 1.094 142 G HN 0.303 nan 8.290 nan 0.000 0.467 143 S N 0.146 115.633 115.700 -0.356 0.000 2.383 143 S HA -0.219 4.211 4.470 -0.067 0.000 0.229 143 S C 2.488 176.993 174.600 -0.157 0.000 1.030 143 S CA 2.346 60.335 58.200 -0.352 0.000 1.002 143 S CB -0.491 62.512 63.200 -0.328 0.000 0.829 143 S HN 0.960 nan 8.310 nan 0.000 0.467 144 M N 1.395 120.916 119.600 -0.131 0.000 2.108 144 M HA -0.225 4.215 4.480 -0.067 0.000 0.257 144 M C 1.967 178.183 176.300 -0.140 0.000 1.071 144 M CA 2.187 57.415 55.300 -0.120 0.000 1.093 144 M CB -0.322 32.221 32.600 -0.094 0.000 1.345 144 M HN 0.246 nan 8.290 nan 0.000 0.403 145 E N -0.488 119.601 120.200 -0.185 0.000 2.085 145 E HA -0.199 4.111 4.350 -0.067 0.000 0.194 145 E C 1.555 177.899 176.600 -0.427 0.000 0.994 145 E CA 2.054 58.279 56.400 -0.292 0.000 0.801 145 E CB -0.367 29.093 29.700 -0.400 0.000 0.743 145 E HN 0.706 nan 8.360 nan 0.000 0.453 146 Y N -0.857 119.322 120.300 -0.201 0.000 2.286 146 Y HA -0.084 4.425 4.550 -0.069 0.000 0.293 146 Y C 2.233 177.989 175.900 -0.240 0.000 1.124 146 Y CA 0.438 58.294 58.100 -0.406 0.000 1.178 146 Y CB -0.553 37.595 38.460 -0.520 0.000 1.010 146 Y HN -0.115 nan 8.280 nan 0.000 0.536 147 V N 0.425 120.312 119.914 -0.045 0.000 2.252 147 V HA -0.320 3.760 4.120 -0.067 0.000 0.249 147 V C 1.817 177.915 176.094 0.007 0.000 1.056 147 V CA 2.293 64.576 62.300 -0.028 0.000 1.022 147 V CB -0.539 31.218 31.823 -0.110 0.000 0.641 147 V HN 0.357 nan 8.190 nan 0.000 0.445 148 D N -0.201 120.185 120.400 -0.024 0.000 2.117 148 D HA -0.106 4.494 4.640 -0.067 0.000 0.197 148 D C 2.118 178.441 176.300 0.039 0.000 0.987 148 D CA 1.089 55.088 54.000 -0.000 0.000 0.829 148 D CB -0.261 40.525 40.800 -0.024 0.000 0.961 148 D HN 0.339 nan 8.370 nan 0.000 0.460 149 L N 0.452 121.697 121.223 0.037 0.000 2.141 149 L HA -0.159 4.141 4.340 -0.067 0.000 0.209 149 L C 2.327 179.382 176.870 0.308 0.000 1.094 149 L CA 0.882 55.800 54.840 0.130 0.000 0.763 149 L CB -0.150 41.938 42.059 0.048 0.000 0.908 149 L HN -0.057 nan 8.230 nan 0.000 0.437 150 E N 0.751 121.114 120.200 0.272 0.000 2.110 150 E HA -0.220 4.090 4.350 -0.067 0.000 0.193 150 E C 1.935 178.563 176.600 0.047 0.000 0.988 150 E CA 1.311 57.875 56.400 0.273 0.000 0.804 150 E CB 0.054 29.889 29.700 0.225 0.000 0.745 150 E HN 0.277 nan 8.360 nan 0.000 0.458 151 K N 0.233 120.657 120.400 0.040 0.000 2.442 151 K HA -0.064 4.216 4.320 -0.067 0.000 0.198 151 K C 0.714 177.282 176.600 -0.053 0.000 1.042 151 K CA 0.822 57.099 56.287 -0.016 0.000 0.958 151 K CB 0.165 32.670 32.500 0.010 0.000 0.766 151 K HN 0.068 nan 8.250 nan 0.000 0.474 152 E N 0.778 120.967 120.200 -0.018 0.000 2.394 152 E HA -0.051 4.259 4.350 -0.067 0.000 0.191 152 E C 0.855 177.333 176.600 -0.204 0.000 1.044 152 E CA 0.188 56.587 56.400 -0.000 0.000 0.939 152 E CB 0.418 30.204 29.700 0.144 0.000 1.089 152 E HN 0.371 nan 8.360 nan 0.000 0.456 153 E N 0.965 120.796 120.200 -0.614 0.000 2.204 153 E HA -0.123 4.187 4.350 -0.067 0.000 0.194 153 E C 0.318 176.558 176.600 -0.600 0.000 0.989 153 E CA 0.853 56.466 56.400 -1.312 0.000 0.824 153 E CB 0.165 29.234 29.700 -1.051 0.000 0.756 153 E HN 0.211 nan 8.360 nan 0.000 0.477 154 N N -0.178 118.347 118.700 -0.293 0.000 2.214 154 N HA 0.092 4.792 4.740 -0.067 0.000 0.214 154 N C -0.861 174.604 175.510 -0.076 0.000 1.132 154 N CA -0.087 52.872 53.050 -0.153 0.000 0.856 154 N CB 0.824 39.239 38.487 -0.120 0.000 1.020 154 N HN -0.108 nan 8.380 nan 0.000 0.509 155 K N 0.564 120.932 120.400 -0.053 0.000 2.118 155 K HA 0.161 4.441 4.320 -0.067 0.000 0.254 155 K C -0.918 175.696 176.600 0.023 0.000 0.961 155 K CA -0.831 55.450 56.287 -0.009 0.000 0.876 155 K CB 1.268 33.769 32.500 0.001 0.000 1.077 155 K HN -0.071 nan 8.250 nan 0.000 0.440 156 D N 2.945 123.353 120.400 0.013 0.000 2.348 156 D HA 0.010 4.610 4.640 -0.067 0.000 0.259 156 D C 1.047 177.354 176.300 0.013 0.000 1.296 156 D CA -0.124 53.885 54.000 0.016 0.000 0.931 156 D CB 0.362 41.164 40.800 0.003 0.000 1.067 156 D HN 0.333 nan 8.370 nan 0.000 0.503 157 I N 2.481 123.066 120.570 0.025 0.000 2.252 157 I HA -0.209 3.921 4.170 -0.067 0.000 0.245 157 I C 2.239 178.328 176.117 -0.046 0.000 1.102 157 I CA 0.644 61.943 61.300 -0.002 0.000 1.385 157 I CB -1.195 36.803 38.000 -0.004 0.000 1.064 157 I HN 0.385 nan 8.210 nan 0.000 0.414 158 S N 0.814 116.493 115.700 -0.035 0.000 2.359 158 S HA -0.239 4.191 4.470 -0.067 0.000 0.222 158 S C 2.260 176.827 174.600 -0.055 0.000 1.038 158 S CA 1.989 60.161 58.200 -0.046 0.000 1.051 158 S CB -0.271 62.919 63.200 -0.017 0.000 0.944 158 S HN 0.519 nan 8.310 nan 0.000 0.433 159 A N 1.557 124.358 122.820 -0.032 0.000 1.917 159 A HA -0.147 4.133 4.320 -0.067 0.000 0.219 159 A C 2.038 179.599 177.584 -0.038 0.000 1.182 159 A CA 1.799 53.819 52.037 -0.029 0.000 0.633 159 A CB -0.697 18.294 19.000 -0.015 0.000 0.819 159 A HN 0.577 nan 8.150 nan 0.000 0.448 160 E N -0.161 120.015 120.200 -0.040 0.000 2.110 160 E HA -0.143 4.167 4.350 -0.067 0.000 0.193 160 E C 1.971 178.529 176.600 -0.069 0.000 0.988 160 E CA 1.026 57.404 56.400 -0.037 0.000 0.804 160 E CB -0.417 29.270 29.700 -0.023 0.000 0.745 160 E HN 0.755 nan 8.360 nan 0.000 0.458 161 I N 1.293 121.782 120.570 -0.135 0.000 2.142 161 I HA -0.291 3.839 4.170 -0.067 0.000 0.240 161 I C 2.337 178.345 176.117 -0.182 0.000 1.078 161 I CA 1.316 62.468 61.300 -0.246 0.000 1.343 161 I CB -0.210 37.504 38.000 -0.478 0.000 1.046 161 I HN 0.015 nan 8.210 nan 0.000 0.405 162 K N 0.110 120.432 120.400 -0.129 0.000 2.152 162 K HA -0.279 4.001 4.320 -0.067 0.000 0.206 162 K C 2.117 178.701 176.600 -0.027 0.000 1.048 162 K CA 1.516 57.766 56.287 -0.061 0.000 0.933 162 K CB -0.242 32.238 32.500 -0.035 0.000 0.721 162 K HN 0.228 nan 8.250 nan 0.000 0.447 163 Q N 1.061 120.848 119.800 -0.022 0.000 2.083 163 Q HA -0.030 4.270 4.340 -0.067 0.000 0.198 163 Q C 1.901 177.924 176.000 0.040 0.000 0.969 163 Q CA 1.644 57.448 55.803 0.003 0.000 0.838 163 Q CB -0.180 28.560 28.738 0.003 0.000 0.900 163 Q HN 0.281 nan 8.270 nan 0.000 0.436 164 A N 0.133 122.979 122.820 0.044 0.000 1.969 164 A HA -0.171 4.109 4.320 -0.067 0.000 0.218 164 A C 1.990 179.652 177.584 0.129 0.000 1.169 164 A CA 1.483 53.596 52.037 0.127 0.000 0.635 164 A CB -0.584 18.424 19.000 0.013 0.000 0.810 164 A HN 0.563 nan 8.150 nan 0.000 0.445 165 E N -0.282 119.938 120.200 0.033 0.000 2.077 165 E HA -0.207 4.103 4.350 -0.067 0.000 0.193 165 E C 2.084 178.717 176.600 0.055 0.000 0.989 165 E CA 1.413 57.834 56.400 0.034 0.000 0.800 165 E CB -0.082 29.627 29.700 0.016 0.000 0.746 165 E HN 0.619 nan 8.360 nan 0.000 0.452 166 K N 0.202 120.628 120.400 0.044 0.000 2.057 166 K HA -0.180 4.100 4.320 -0.067 0.000 0.206 166 K C 2.112 178.736 176.600 0.040 0.000 1.050 166 K CA 1.371 57.679 56.287 0.034 0.000 0.935 166 K CB 0.090 32.597 32.500 0.012 0.000 0.715 166 K HN 0.147 nan 8.250 nan 0.000 0.439 167 Q N 0.273 120.093 119.800 0.033 0.000 2.187 167 Q HA -0.115 4.185 4.340 -0.067 0.000 0.199 167 Q C 2.116 178.066 176.000 -0.083 0.000 0.957 167 Q CA 0.720 56.463 55.803 -0.100 0.000 0.857 167 Q CB -0.013 28.590 28.738 -0.225 0.000 0.929 167 Q HN 0.221 nan 8.270 nan 0.000 0.453 168 L N 0.514 121.871 121.223 0.224 0.000 2.042 168 L HA -0.187 4.113 4.340 -0.067 0.000 0.210 168 L C 2.339 179.318 176.870 0.181 0.000 1.076 168 L CA 1.905 56.936 54.840 0.318 0.000 0.749 168 L CB -0.853 41.300 42.059 0.157 0.000 0.893 168 L HN 0.048 nan 8.230 nan 0.000 0.432 169 S N -1.390 114.374 115.700 0.106 0.000 2.359 169 S HA -0.309 4.121 4.470 -0.067 0.000 0.224 169 S C 2.259 176.926 174.600 0.111 0.000 1.035 169 S CA 1.449 59.694 58.200 0.075 0.000 1.018 169 S CB -0.674 62.559 63.200 0.055 0.000 0.876 169 S HN 0.770 nan 8.310 nan 0.000 0.448 170 H N -1.028 118.062 119.070 0.033 0.000 2.421 170 H HA -0.131 4.385 4.556 -0.067 0.000 0.298 170 H C 2.048 177.453 175.328 0.127 0.000 1.087 170 H CA 1.844 57.916 56.048 0.041 0.000 1.330 170 H CB -0.398 29.349 29.762 -0.025 0.000 1.388 170 H HN 0.618 nan 8.280 nan 0.000 0.526 171 Y N 1.535 121.868 120.300 0.055 0.000 2.200 171 Y HA -0.115 4.395 4.550 -0.067 0.000 0.290 171 Y C 2.326 178.322 175.900 0.159 0.000 1.137 171 Y CA 1.104 59.257 58.100 0.088 0.000 1.163 171 Y CB -0.676 37.860 38.460 0.126 0.000 0.988 171 Y HN 0.138 nan 8.280 nan 0.000 0.518 172 L N -0.574 120.669 121.223 0.034 0.000 2.291 172 L HA -0.124 4.176 4.340 -0.067 0.000 0.214 172 L C 1.979 178.895 176.870 0.077 0.000 1.120 172 L CA 0.704 55.503 54.840 -0.069 0.000 0.799 172 L CB -0.321 41.706 42.059 -0.054 0.000 0.925 172 L HN 0.202 nan 8.230 nan 0.000 0.446 173 L N -1.235 120.066 121.223 0.130 0.000 2.556 173 L HA 0.050 4.350 4.340 -0.067 0.000 0.226 173 L C 2.208 179.160 176.870 0.137 0.000 1.089 173 L CA 0.904 55.841 54.840 0.161 0.000 0.864 173 L CB -0.100 41.978 42.059 0.032 0.000 1.067 173 L HN 0.334 nan 8.230 nan 0.000 0.477 174 T N -5.551 109.035 114.554 0.054 0.000 2.955 174 T HA 0.240 4.550 4.350 -0.067 0.000 0.251 174 T C 1.479 176.167 174.700 -0.020 0.000 1.002 174 T CA 0.624 62.644 62.100 -0.134 0.000 0.970 174 T CB 0.934 69.611 68.868 -0.318 0.000 1.091 174 T HN 0.257 nan 8.240 nan 0.000 0.495 175 G N 1.952 110.988 108.800 0.392 0.000 2.162 175 G HA2 -0.202 3.718 3.960 -0.067 0.000 0.260 175 G HA3 -0.202 3.718 3.960 -0.067 0.000 0.260 175 G C -0.109 175.085 174.900 0.490 0.000 0.976 175 G CA 0.100 45.554 45.100 0.590 0.000 0.655 175 G HN 0.610 nan 8.290 nan 0.000 0.533 176 K N 0.513 121.114 120.400 0.335 0.000 2.211 176 K HA 0.560 4.840 4.320 -0.067 0.000 0.275 176 K C 0.511 177.171 176.600 0.100 0.000 1.024 176 K CA -0.724 55.682 56.287 0.199 0.000 0.887 176 K CB 1.322 33.901 32.500 0.133 0.000 1.084 176 K HN 0.321 nan 8.250 nan 0.000 0.463 177 I N 3.172 123.689 120.570 -0.088 0.000 2.322 177 I HA 0.150 4.280 4.170 -0.067 0.000 0.292 177 I C 0.579 176.585 176.117 -0.184 0.000 1.060 177 I CA -0.132 60.989 61.300 -0.298 0.000 1.309 177 I CB 0.415 38.260 38.000 -0.258 0.000 1.415 177 I HN 0.082 nan 8.210 nan 0.000 0.492 178 K N 7.691 127.876 120.400 -0.357 0.000 2.716 178 K HA 0.419 4.699 4.320 -0.067 0.000 0.249 178 K C -1.909 174.394 176.600 -0.494 0.000 1.004 178 K CA -0.481 55.635 56.287 -0.285 0.000 0.968 178 K CB 1.259 33.634 32.500 -0.208 0.000 1.214 178 K HN 0.286 nan 8.250 nan 0.000 0.476 179 F N 1.918 121.837 119.950 -0.051 0.000 2.518 179 F HA 0.243 4.730 4.527 -0.067 0.000 0.323 179 F C 1.189 176.966 175.800 -0.038 0.000 1.129 179 F CA -0.726 57.246 58.000 -0.047 0.000 0.920 179 F CB 1.900 40.867 39.000 -0.055 0.000 1.160 179 F HN 0.418 nan 8.300 nan 0.000 0.440 180 D N 0.435 120.925 120.400 0.151 0.000 2.149 180 D HA -0.105 4.495 4.640 -0.067 0.000 0.201 180 D C 0.524 176.875 176.300 0.085 0.000 0.972 180 D CA 1.452 55.500 54.000 0.079 0.000 0.835 180 D CB 0.172 40.997 40.800 0.041 0.000 0.966 180 D HN 0.180 nan 8.370 nan 0.000 0.476 181 N N -0.372 118.395 118.700 0.113 0.000 2.746 181 N HA 0.151 4.851 4.740 -0.067 0.000 0.250 181 N C -2.234 173.284 175.510 0.013 0.000 1.146 181 N CA -1.730 51.353 53.050 0.056 0.000 0.828 181 N CB 1.681 40.187 38.487 0.032 0.000 1.158 181 N HN -0.223 nan 8.380 nan 0.000 0.519 182 P HA -0.072 nan 4.420 nan 0.000 0.218 182 P C 1.045 178.269 177.300 -0.126 0.000 1.148 182 P CA 1.312 64.363 63.100 -0.082 0.000 0.822 182 P CB 0.465 32.160 31.700 -0.009 0.000 0.784 183 T N -0.355 114.173 114.554 -0.044 0.000 2.701 183 T HA -0.065 4.245 4.350 -0.067 0.000 0.263 183 T C 1.717 176.464 174.700 0.078 0.000 1.040 183 T CA 0.920 63.025 62.100 0.009 0.000 1.147 183 T CB -0.618 68.279 68.868 0.048 0.000 0.865 183 T HN -0.021 nan 8.240 nan 0.000 0.426 184 I N 1.805 122.408 120.570 0.054 0.000 2.394 184 I HA -0.043 4.087 4.170 -0.067 0.000 0.251 184 I C 2.934 179.052 176.117 0.003 0.000 1.136 184 I CA 0.717 62.075 61.300 0.097 0.000 1.425 184 I CB -1.585 36.425 38.000 0.016 0.000 1.079 184 I HN 0.172 nan 8.210 nan 0.000 0.425 185 A N 1.252 123.945 122.820 -0.212 0.000 1.997 185 A HA -0.247 4.033 4.320 -0.067 0.000 0.221 185 A C 2.303 179.590 177.584 -0.495 0.000 1.172 185 A CA 1.607 53.320 52.037 -0.539 0.000 0.645 185 A CB -0.721 17.511 19.000 -1.280 0.000 0.813 185 A HN 0.411 nan 8.150 nan 0.000 0.454 186 R N -2.326 117.991 120.500 -0.305 0.000 2.328 186 R HA -0.052 4.248 4.340 -0.067 0.000 0.207 186 R C 0.213 176.374 176.300 -0.231 0.000 1.056 186 R CA 1.063 57.005 56.100 -0.264 0.000 1.016 186 R CB -0.214 29.841 30.300 -0.408 0.000 0.872 186 R HN 0.734 nan 8.270 nan 0.000 0.471 187 Y N -1.530 118.819 120.300 0.080 0.000 2.675 187 Y HA 0.133 4.643 4.550 -0.067 0.000 0.248 187 Y C 1.070 177.086 175.900 0.194 0.000 1.161 187 Y CA -0.590 57.624 58.100 0.190 0.000 1.203 187 Y CB 1.110 39.584 38.460 0.024 0.000 1.262 187 Y HN -0.117 nan 8.280 nan 0.000 0.544 188 V N -4.971 114.999 119.914 0.094 0.000 3.271 188 V HA 0.135 4.215 4.120 -0.067 0.000 0.327 188 V C 0.867 177.023 176.094 0.104 0.000 1.389 188 V CA -0.479 61.897 62.300 0.128 0.000 1.156 188 V CB -0.869 30.930 31.823 -0.040 0.000 1.103 188 V HN 0.383 nan 8.190 nan 0.000 0.453 189 W N 1.818 123.302 121.300 0.308 0.000 2.392 189 W HA -0.143 4.475 4.660 -0.069 0.000 0.279 189 W C 2.672 179.293 176.519 0.170 0.000 1.225 189 W CA 1.629 59.118 57.345 0.239 0.000 1.233 189 W CB -0.095 29.505 29.460 0.234 0.000 1.122 189 W HN 0.503 nan 8.180 nan 0.000 0.561 190 Q N 0.625 120.659 119.800 0.391 0.000 2.364 190 Q HA -0.166 4.133 4.340 -0.067 0.000 0.207 190 Q C 1.795 177.861 176.000 0.109 0.000 0.970 190 Q CA 1.692 57.621 55.803 0.211 0.000 0.888 190 Q CB -0.740 28.075 28.738 0.128 0.000 0.951 190 Q HN 0.265 nan 8.270 nan 0.000 0.469 191 S N -0.923 114.856 115.700 0.132 0.000 2.555 191 S HA 0.226 4.656 4.470 -0.067 0.000 0.230 191 S C 1.454 176.023 174.600 -0.052 0.000 0.978 191 S CA 0.385 58.624 58.200 0.064 0.000 0.934 191 S CB 0.456 63.718 63.200 0.105 0.000 0.766 191 S HN 0.520 nan 8.310 nan 0.000 0.533 192 A N -0.514 122.221 122.820 -0.142 0.000 2.150 192 A HA 0.655 4.935 4.320 -0.067 0.000 0.191 192 A C -0.058 177.153 177.584 -0.622 0.000 1.591 192 A CA -0.169 51.583 52.037 -0.475 0.000 1.142 192 A CB 0.544 19.092 19.000 -0.753 0.000 1.326 192 A HN 0.397 nan 8.150 nan 0.000 0.470 193 F N -0.388 119.634 119.950 0.120 0.000 2.588 193 F HA 0.573 5.060 4.527 -0.067 0.000 0.314 193 F C -2.813 173.001 175.800 0.024 0.000 1.069 193 F CA -3.143 54.889 58.000 0.054 0.000 0.931 193 F CB 1.017 40.037 39.000 0.033 0.000 1.260 193 F HN -0.227 nan 8.300 nan 0.000 0.465 194 P HA 0.208 nan 4.420 nan 0.000 0.265 194 P C -1.012 176.301 177.300 0.020 0.000 1.222 194 P CA -0.011 63.129 63.100 0.066 0.000 0.767 194 P CB 0.386 32.099 31.700 0.022 0.000 0.801 195 V N 0.892 120.805 119.914 -0.001 0.000 2.876 195 V HA 0.771 4.851 4.120 -0.067 0.000 0.312 195 V C -0.737 175.264 176.094 -0.155 0.000 1.085 195 V CA -1.274 60.970 62.300 -0.094 0.000 0.945 195 V CB 2.591 34.407 31.823 -0.011 0.000 1.017 195 V HN 0.238 nan 8.190 nan 0.000 0.428 196 K N 2.817 123.021 120.400 -0.325 0.000 2.507 196 K HA 0.608 4.888 4.320 -0.067 0.000 0.252 196 K C -1.862 174.342 176.600 -0.659 0.000 0.943 196 K CA -0.436 55.616 56.287 -0.393 0.000 0.808 196 K CB 1.612 33.885 32.500 -0.378 0.000 1.142 196 K HN 0.781 nan 8.250 nan 0.000 0.426 197 Y N 2.277 122.229 120.300 -0.580 0.000 2.334 197 Y HA 0.316 4.825 4.550 -0.068 0.000 0.328 197 Y C -0.158 175.117 175.900 -1.042 0.000 1.130 197 Y CA -0.381 57.278 58.100 -0.736 0.000 1.163 197 Y CB 1.289 39.237 38.460 -0.854 0.000 1.207 197 Y HN 0.549 nan 8.280 nan 0.000 0.471 198 H N 2.762 121.566 119.070 -0.443 0.000 2.638 198 H HA 0.361 4.877 4.556 -0.067 0.000 0.317 198 H C -1.386 173.961 175.328 0.032 0.000 1.006 198 H CA -0.690 55.212 56.048 -0.243 0.000 1.222 198 H CB 0.439 30.093 29.762 -0.181 0.000 1.419 198 H HN 0.387 nan 8.280 nan 0.000 0.489 199 F N 2.677 122.804 119.950 0.295 0.000 2.420 199 F HA 0.103 4.589 4.527 -0.069 0.000 0.342 199 F C 1.083 177.119 175.800 0.394 0.000 1.113 199 F CA -1.143 57.093 58.000 0.393 0.000 1.059 199 F CB 1.315 40.563 39.000 0.413 0.000 1.128 199 F HN 0.460 nan 8.300 nan 0.000 0.475 200 L N 1.364 123.002 121.223 0.691 0.000 2.131 200 L HA -0.034 4.266 4.340 -0.067 0.000 0.210 200 L C 0.651 177.803 176.870 0.469 0.000 1.092 200 L CA 1.706 56.867 54.840 0.534 0.000 0.759 200 L CB -0.508 41.812 42.059 0.434 0.000 0.903 200 L HN 0.535 nan 8.230 nan 0.000 0.435 201 S N -1.714 114.272 115.700 0.477 0.000 2.746 201 S HA 0.252 4.682 4.470 -0.067 0.000 0.273 201 S C 1.052 175.984 174.600 0.552 0.000 1.172 201 S CA -0.009 58.384 58.200 0.322 0.000 1.116 201 S CB 0.886 64.019 63.200 -0.113 0.000 1.057 201 S HN 0.461 nan 8.310 nan 0.000 0.483 202 T N 0.921 115.796 114.554 0.535 0.000 2.985 202 T HA -0.004 4.306 4.350 -0.067 0.000 0.266 202 T C 1.041 176.008 174.700 0.446 0.000 1.076 202 T CA 0.800 63.251 62.100 0.586 0.000 1.135 202 T CB -0.268 68.921 68.868 0.535 0.000 0.890 202 T HN 0.454 nan 8.240 nan 0.000 0.480 203 D N 0.386 120.977 120.400 0.319 0.000 2.178 203 D HA -0.061 4.539 4.640 -0.067 0.000 0.201 203 D C 1.513 177.923 176.300 0.182 0.000 0.980 203 D CA 0.790 54.918 54.000 0.212 0.000 0.842 203 D CB -0.434 40.461 40.800 0.158 0.000 0.948 203 D HN 0.452 nan 8.370 nan 0.000 0.472 204 Y N 0.200 120.539 120.300 0.064 0.000 2.165 204 Y HA -0.226 4.286 4.550 -0.063 0.000 0.286 204 Y C 1.900 177.692 175.900 -0.179 0.000 1.155 204 Y CA 1.427 59.475 58.100 -0.086 0.000 1.164 204 Y CB -0.511 37.849 38.460 -0.168 0.000 0.978 204 Y HN -0.096 nan 8.280 nan 0.000 0.513 205 F N 0.061 119.969 119.950 -0.069 0.000 2.407 205 F HA -0.091 4.395 4.527 -0.068 0.000 0.299 205 F C 2.182 177.869 175.800 -0.189 0.000 1.097 205 F CA 1.335 59.196 58.000 -0.233 0.000 1.422 205 F CB -0.169 38.662 39.000 -0.281 0.000 1.067 205 F HN 0.111 nan 8.300 nan 0.000 0.539 206 E N 0.054 120.297 120.200 0.071 0.000 2.060 206 E HA -0.103 4.207 4.350 -0.067 0.000 0.189 206 E C 1.952 178.517 176.600 -0.057 0.000 0.974 206 E CA 0.761 57.182 56.400 0.035 0.000 0.808 206 E CB -0.009 29.749 29.700 0.096 0.000 0.768 206 E HN 0.337 nan 8.360 nan 0.000 0.453 207 K N 0.930 121.269 120.400 -0.101 0.000 2.098 207 K HA 0.109 4.389 4.320 -0.067 0.000 0.203 207 K C 0.850 177.332 176.600 -0.195 0.000 1.051 207 K CA 0.518 56.737 56.287 -0.112 0.000 0.957 207 K CB 0.165 32.624 32.500 -0.068 0.000 0.738 207 K HN -0.055 nan 8.250 nan 0.000 0.447 208 A N 2.482 125.059 122.820 -0.405 0.000 2.535 208 A HA -0.067 4.213 4.320 -0.067 0.000 0.290 208 A C 0.635 177.982 177.584 -0.395 0.000 1.270 208 A CA 0.276 52.020 52.037 -0.487 0.000 0.937 208 A CB -0.286 18.083 19.000 -1.052 0.000 1.096 208 A HN 0.280 nan 8.150 nan 0.000 0.534 209 E N 1.871 121.982 120.200 -0.148 0.000 2.058 209 E HA -0.251 4.059 4.350 -0.067 0.000 0.194 209 E C 1.449 177.997 176.600 -0.087 0.000 0.997 209 E CA 1.832 58.181 56.400 -0.085 0.000 0.801 209 E CB -0.299 29.398 29.700 -0.004 0.000 0.746 209 E HN 1.053 nan 8.360 nan 0.000 0.450 210 F N 0.400 120.287 119.950 -0.105 0.000 2.225 210 F HA -0.166 4.320 4.527 -0.068 0.000 0.302 210 F C 1.741 177.478 175.800 -0.105 0.000 1.068 210 F CA 0.950 58.894 58.000 -0.093 0.000 1.327 210 F CB -0.389 38.560 39.000 -0.085 0.000 1.043 210 F HN -0.099 nan 8.300 nan 0.000 0.506 211 L N 0.279 120.984 121.223 -0.863 0.000 2.592 211 L HA 0.059 4.359 4.340 -0.067 0.000 0.227 211 L C 2.455 179.140 176.870 -0.309 0.000 1.127 211 L CA 0.244 54.678 54.840 -0.677 0.000 0.884 211 L CB -0.593 40.904 42.059 -0.936 0.000 1.065 211 L HN 0.339 nan 8.230 nan 0.000 0.457 212 Q N 1.251 120.926 119.800 -0.208 0.000 2.112 212 Q HA -0.198 4.102 4.340 -0.067 0.000 0.206 212 Q C -0.580 175.396 176.000 -0.040 0.000 0.987 212 Q CA 1.994 57.742 55.803 -0.092 0.000 0.858 212 Q CB -0.500 28.203 28.738 -0.057 0.000 0.905 212 Q HN 0.327 nan 8.270 nan 0.000 0.420 213 P HA -0.191 nan 4.420 nan 0.000 0.215 213 P C 1.448 178.762 177.300 0.023 0.000 1.153 213 P CA 0.958 64.057 63.100 -0.001 0.000 0.853 213 P CB -0.176 31.515 31.700 -0.015 0.000 0.788 214 L N 0.950 122.153 121.223 -0.033 0.000 1.989 214 L HA -0.176 4.123 4.340 -0.067 0.000 0.211 214 L C 2.659 179.557 176.870 0.047 0.000 1.071 214 L CA 2.373 57.207 54.840 -0.011 0.000 0.749 214 L CB -1.459 40.531 42.059 -0.115 0.000 0.890 214 L HN -0.142 nan 8.230 nan 0.000 0.431 215 K N -0.031 120.382 120.400 0.022 0.000 2.044 215 K HA -0.235 4.045 4.320 -0.067 0.000 0.210 215 K C 1.847 178.503 176.600 0.093 0.000 1.049 215 K CA 2.332 58.636 56.287 0.028 0.000 0.927 215 K CB -0.492 32.045 32.500 0.062 0.000 0.713 215 K HN 0.569 nan 8.250 nan 0.000 0.443 216 E N -0.883 119.370 120.200 0.088 0.000 2.047 216 E HA -0.201 4.109 4.350 -0.067 0.000 0.191 216 E C 1.980 178.642 176.600 0.103 0.000 0.987 216 E CA 1.293 57.747 56.400 0.091 0.000 0.799 216 E CB -0.384 29.358 29.700 0.070 0.000 0.752 216 E HN 0.440 nan 8.360 nan 0.000 0.449 217 Y N 1.733 122.038 120.300 0.008 0.000 2.081 217 Y HA -0.256 4.253 4.550 -0.067 0.000 0.280 217 Y C 1.932 177.848 175.900 0.026 0.000 1.163 217 Y CA 1.614 59.720 58.100 0.010 0.000 1.135 217 Y CB -0.297 38.161 38.460 -0.004 0.000 0.970 217 Y HN -0.051 nan 8.280 nan 0.000 0.498 218 L N 0.057 121.293 121.223 0.022 0.000 2.353 218 L HA -0.126 4.173 4.340 -0.067 0.000 0.220 218 L C 2.126 179.019 176.870 0.039 0.000 1.133 218 L CA 0.554 55.377 54.840 -0.029 0.000 0.798 218 L CB -1.318 40.719 42.059 -0.037 0.000 0.922 218 L HN 0.563 nan 8.230 nan 0.000 0.445 219 A N 1.027 123.879 122.820 0.052 0.000 5.395 219 A HA -0.354 3.926 4.320 -0.067 0.000 0.332 219 A C 1.047 178.629 177.584 -0.003 0.000 1.754 219 A CA 2.022 54.072 52.037 0.022 0.000 0.716 219 A CB -1.059 17.910 19.000 -0.052 0.000 1.411 219 A HN 0.527 nan 8.150 nan 0.000 0.398 220 E N 1.074 121.228 120.200 -0.076 0.000 2.411 220 E HA 0.172 4.482 4.350 -0.067 0.000 0.204 220 E C -0.104 176.413 176.600 -0.138 0.000 1.059 220 E CA -0.093 56.211 56.400 -0.159 0.000 1.112 220 E CB -0.096 29.522 29.700 -0.137 0.000 1.168 220 E HN 0.489 nan 8.360 nan 0.000 0.445 221 N N 0.826 119.495 118.700 -0.051 0.000 2.270 221 N HA 0.026 4.726 4.740 -0.067 0.000 0.198 221 N C -0.522 175.006 175.510 0.030 0.000 1.117 221 N CA 0.198 53.248 53.050 0.001 0.000 0.845 221 N CB 0.331 38.873 38.487 0.092 0.000 0.980 221 N HN 0.349 nan 8.380 nan 0.000 0.486 222 Y N 0.007 120.185 120.300 -0.202 0.000 2.512 222 Y HA 0.523 5.033 4.550 -0.067 0.000 0.348 222 Y C -0.697 175.014 175.900 -0.315 0.000 0.990 222 Y CA -1.169 56.704 58.100 -0.378 0.000 1.033 222 Y CB 0.974 39.130 38.460 -0.507 0.000 1.259 222 Y HN -0.093 nan 8.280 nan 0.000 0.461 223 Q N 2.083 121.699 119.800 -0.306 0.000 2.605 223 Q HA 0.423 4.723 4.340 -0.067 0.000 0.296 223 Q C -1.627 174.372 176.000 -0.001 0.000 1.056 223 Q CA -1.394 54.296 55.803 -0.189 0.000 0.778 223 Q CB 2.641 31.267 28.738 -0.187 0.000 1.497 223 Q HN 0.788 nan 8.270 nan 0.000 0.443 224 K N 1.009 121.463 120.400 0.090 0.000 2.185 224 K HA 0.262 4.542 4.320 -0.067 0.000 0.271 224 K C -0.296 176.336 176.600 0.054 0.000 1.013 224 K CA -0.350 56.037 56.287 0.168 0.000 0.943 224 K CB 0.759 33.359 32.500 0.167 0.000 0.998 224 K HN 0.671 nan 8.250 nan 0.000 0.468 225 M N 3.146 122.759 119.600 0.022 0.000 2.290 225 M HA -0.105 4.335 4.480 -0.067 0.000 0.356 225 M C -0.187 175.785 176.300 -0.547 0.000 1.448 225 M CA 0.602 55.735 55.300 -0.279 0.000 0.993 225 M CB 0.117 32.425 32.600 -0.487 0.000 1.934 225 M HN 0.505 nan 8.290 nan 0.000 0.461 226 D N 2.806 122.935 120.400 -0.452 0.000 2.428 226 D HA 0.174 4.774 4.640 -0.067 0.000 0.221 226 D C -0.193 175.922 176.300 -0.307 0.000 1.123 226 D CA -0.092 53.724 54.000 -0.305 0.000 0.869 226 D CB 0.452 41.180 40.800 -0.119 0.000 1.032 226 D HN 0.480 nan 8.370 nan 0.000 0.506 227 W N 1.627 122.963 121.300 0.060 0.000 2.905 227 W HA 0.018 4.636 4.660 -0.069 0.000 0.251 227 W C 2.178 178.710 176.519 0.021 0.000 1.305 227 W CA 0.401 57.767 57.345 0.034 0.000 1.465 227 W CB 0.211 29.697 29.460 0.044 0.000 1.122 227 W HN 0.437 nan 8.180 nan 0.000 0.659 228 T N -2.890 111.767 114.554 0.171 0.000 3.129 228 T HA 0.247 4.557 4.350 -0.067 0.000 0.251 228 T C 1.820 176.553 174.700 0.055 0.000 1.117 228 T CA 0.624 62.789 62.100 0.109 0.000 1.034 228 T CB -0.090 68.822 68.868 0.072 0.000 0.968 228 T HN 0.047 nan 8.240 nan 0.000 0.526 229 A N 1.103 123.939 122.820 0.027 0.000 1.917 229 A HA -0.106 4.174 4.320 -0.067 0.000 0.219 229 A C 2.024 179.577 177.584 -0.050 0.000 1.182 229 A CA 1.680 53.695 52.037 -0.036 0.000 0.633 229 A CB -1.272 17.678 19.000 -0.083 0.000 0.819 229 A HN 0.691 nan 8.150 nan 0.000 0.448 230 Y N 0.509 120.721 120.300 -0.146 0.000 2.293 230 Y HA -0.155 4.356 4.550 -0.065 0.000 0.291 230 Y C 2.319 178.157 175.900 -0.104 0.000 1.137 230 Y CA 2.053 60.044 58.100 -0.182 0.000 1.202 230 Y CB -0.095 38.254 38.460 -0.184 0.000 0.990 230 Y HN 0.423 nan 8.280 nan 0.000 0.537 231 Q N -0.567 119.212 119.800 -0.036 0.000 2.451 231 Q HA -0.078 4.221 4.340 -0.067 0.000 0.206 231 Q C 1.222 177.142 176.000 -0.132 0.000 0.947 231 Q CA 0.553 56.298 55.803 -0.097 0.000 0.937 231 Q CB 0.175 28.928 28.738 0.026 0.000 1.025 231 Q HN 0.593 nan 8.270 nan 0.000 0.511 232 Q N -0.033 119.691 119.800 -0.127 0.000 2.319 232 Q HA 0.197 4.497 4.340 -0.067 0.000 0.209 232 Q C 0.678 176.592 176.000 -0.143 0.000 0.884 232 Q CA 0.098 55.835 55.803 -0.110 0.000 0.938 232 Q CB 0.653 29.348 28.738 -0.073 0.000 1.098 232 Q HN 0.350 nan 8.270 nan 0.000 0.517 233 L N 1.927 123.024 121.223 -0.209 0.000 2.464 233 L HA 0.094 4.394 4.340 -0.067 0.000 0.264 233 L C 0.955 177.704 176.870 -0.201 0.000 1.199 233 L CA -0.183 54.528 54.840 -0.215 0.000 0.818 233 L CB 0.251 42.142 42.059 -0.279 0.000 1.102 233 L HN 0.050 nan 8.230 nan 0.000 0.473 234 T N -1.732 112.729 114.554 -0.154 0.000 2.898 234 T HA 0.142 4.452 4.350 -0.067 0.000 0.301 234 T C -1.859 172.766 174.700 -0.125 0.000 1.049 234 T CA -1.562 60.464 62.100 -0.123 0.000 1.095 234 T CB 0.937 69.749 68.868 -0.094 0.000 0.976 234 T HN 0.372 nan 8.240 nan 0.000 0.539 235 P HA -0.155 nan 4.420 nan 0.000 0.218 235 P C 1.158 178.444 177.300 -0.025 0.000 1.150 235 P CA 1.321 64.382 63.100 -0.065 0.000 0.841 235 P CB 0.038 31.716 31.700 -0.037 0.000 0.784 236 E N -0.925 119.262 120.200 -0.022 0.000 2.107 236 E HA -0.150 4.160 4.350 -0.067 0.000 0.191 236 E C 2.181 178.809 176.600 0.047 0.000 0.982 236 E CA 0.852 57.262 56.400 0.015 0.000 0.809 236 E CB -0.459 29.236 29.700 -0.008 0.000 0.756 236 E HN 0.382 nan 8.360 nan 0.000 0.459 237 Q N 0.480 120.269 119.800 -0.018 0.000 2.123 237 Q HA -0.143 4.156 4.340 -0.067 0.000 0.199 237 Q C 2.182 178.234 176.000 0.087 0.000 0.966 237 Q CA 1.015 56.813 55.803 -0.008 0.000 0.845 237 Q CB 0.047 28.716 28.738 -0.114 0.000 0.907 237 Q HN 0.341 nan 8.270 nan 0.000 0.439 238 Q N 0.280 120.065 119.800 -0.025 0.000 2.030 238 Q HA -0.197 4.103 4.340 -0.067 0.000 0.204 238 Q C 2.179 178.329 176.000 0.249 0.000 0.986 238 Q CA 1.523 57.323 55.803 -0.005 0.000 0.843 238 Q CB -0.313 28.260 28.738 -0.275 0.000 0.904 238 Q HN 0.377 nan 8.270 nan 0.000 0.420 239 A N 0.524 123.449 122.820 0.176 0.000 1.940 239 A HA -0.218 4.062 4.320 -0.067 0.000 0.219 239 A C 1.890 179.591 177.584 0.195 0.000 1.176 239 A CA 1.300 53.445 52.037 0.180 0.000 0.631 239 A CB -0.850 18.226 19.000 0.127 0.000 0.814 239 A HN 0.450 nan 8.150 nan 0.000 0.446 240 F N -1.156 118.841 119.950 0.079 0.000 2.102 240 F HA -0.201 4.287 4.527 -0.066 0.000 0.298 240 F C 2.163 178.018 175.800 0.091 0.000 1.105 240 F CA 2.176 60.209 58.000 0.056 0.000 1.239 240 F CB -0.444 38.559 39.000 0.006 0.000 0.991 240 F HN 0.375 nan 8.300 nan 0.000 0.474 241 Y N 0.910 121.351 120.300 0.236 0.000 2.114 241 Y HA -0.230 4.280 4.550 -0.065 0.000 0.284 241 Y C 2.110 178.048 175.900 0.063 0.000 1.143 241 Y CA 2.057 60.248 58.100 0.151 0.000 1.135 241 Y CB -0.751 37.836 38.460 0.211 0.000 0.980 241 Y HN 0.057 nan 8.280 nan 0.000 0.499 242 L N -0.754 120.557 121.223 0.147 0.000 2.137 242 L HA -0.304 3.996 4.340 -0.067 0.000 0.213 242 L C 2.180 179.044 176.870 -0.009 0.000 1.085 242 L CA 1.894 56.764 54.840 0.049 0.000 0.760 242 L CB -1.136 41.039 42.059 0.194 0.000 0.893 242 L HN 0.257 nan 8.230 nan 0.000 0.434 243 T N 0.055 114.574 114.554 -0.059 0.000 2.904 243 T HA -0.051 4.259 4.350 -0.067 0.000 0.267 243 T C 1.992 176.582 174.700 -0.185 0.000 1.059 243 T CA 0.904 62.929 62.100 -0.125 0.000 1.137 243 T CB -0.102 68.656 68.868 -0.183 0.000 0.879 243 T HN 0.222 nan 8.240 nan 0.000 0.467 244 L N 1.355 122.419 121.223 -0.265 0.000 2.056 244 L HA -0.014 4.286 4.340 -0.067 0.000 0.207 244 L C 2.571 179.353 176.870 -0.146 0.000 1.078 244 L CA 0.989 55.685 54.840 -0.240 0.000 0.749 244 L CB -0.654 41.243 42.059 -0.269 0.000 0.901 244 L HN 0.249 nan 8.230 nan 0.000 0.433 245 V N -3.029 116.743 119.914 -0.235 0.000 3.623 245 V HA 0.373 4.453 4.120 -0.067 0.000 0.271 245 V C 1.262 177.385 176.094 0.047 0.000 1.248 245 V CA 0.398 62.663 62.300 -0.059 0.000 1.156 245 V CB -0.589 31.067 31.823 -0.278 0.000 0.870 245 V HN 0.547 nan 8.190 nan 0.000 0.453 246 G N 0.482 109.287 108.800 0.008 0.000 2.176 246 G HA2 -0.330 3.590 3.960 -0.067 0.000 0.252 246 G HA3 -0.330 3.590 3.960 -0.067 0.000 0.252 246 G C -0.182 174.736 174.900 0.029 0.000 1.024 246 G CA 0.359 45.461 45.100 0.004 0.000 0.755 246 G HN 0.842 nan 8.290 nan 0.000 0.507 247 F N 3.445 123.340 119.950 -0.092 0.000 2.541 247 F HA 0.334 4.820 4.527 -0.070 0.000 0.351 247 F C 1.077 176.841 175.800 -0.060 0.000 1.209 247 F CA -1.008 56.941 58.000 -0.085 0.000 1.277 247 F CB -0.322 38.617 39.000 -0.102 0.000 1.632 247 F HN 0.382 nan 8.300 nan 0.000 0.619 248 N N 1.967 120.516 118.700 -0.252 0.000 2.288 248 N HA -0.065 4.635 4.740 -0.067 0.000 0.237 248 N C 0.152 175.494 175.510 -0.280 0.000 1.311 248 N CA -0.451 52.483 53.050 -0.194 0.000 0.909 248 N CB 0.578 38.975 38.487 -0.149 0.000 1.167 248 N HN 0.372 nan 8.380 nan 0.000 0.476 249 D N -0.021 120.298 120.400 -0.135 0.000 2.224 249 D HA -0.112 4.488 4.640 -0.067 0.000 0.205 249 D C 1.502 177.726 176.300 -0.127 0.000 0.965 249 D CA 0.888 54.831 54.000 -0.096 0.000 0.852 249 D CB -0.135 40.645 40.800 -0.032 0.000 0.947 249 D HN 0.632 nan 8.370 nan 0.000 0.494 250 E N 0.225 120.343 120.200 -0.135 0.000 2.058 250 E HA -0.146 4.164 4.350 -0.067 0.000 0.194 250 E C 2.026 178.536 176.600 -0.151 0.000 0.997 250 E CA 0.827 57.159 56.400 -0.114 0.000 0.801 250 E CB 0.266 29.906 29.700 -0.100 0.000 0.746 250 E HN 0.048 nan 8.360 nan 0.000 0.450 251 V N 0.965 120.711 119.914 -0.280 0.000 2.379 251 V HA -0.207 3.873 4.120 -0.067 0.000 0.245 251 V C 2.384 178.267 176.094 -0.352 0.000 1.044 251 V CA 1.769 63.855 62.300 -0.356 0.000 1.036 251 V CB -0.418 31.059 31.823 -0.576 0.000 0.664 251 V HN 0.223 nan 8.190 nan 0.000 0.453 252 K N 0.108 120.258 120.400 -0.417 0.000 2.020 252 K HA -0.272 4.008 4.320 -0.067 0.000 0.212 252 K C 2.238 178.820 176.600 -0.030 0.000 1.050 252 K CA 2.028 58.245 56.287 -0.117 0.000 0.929 252 K CB -0.158 32.359 32.500 0.028 0.000 0.714 252 K HN 0.503 nan 8.250 nan 0.000 0.443 253 Q N -0.154 119.622 119.800 -0.039 0.000 2.167 253 Q HA -0.109 4.191 4.340 -0.067 0.000 0.202 253 Q C 2.143 178.155 176.000 0.020 0.000 0.970 253 Q CA 1.510 57.312 55.803 -0.002 0.000 0.855 253 Q CB 0.039 28.774 28.738 -0.006 0.000 0.911 253 Q HN 0.446 nan 8.270 nan 0.000 0.438 254 S N 0.158 115.868 115.700 0.016 0.000 2.419 254 S HA -0.089 4.341 4.470 -0.067 0.000 0.233 254 S C 1.673 176.378 174.600 0.175 0.000 1.016 254 S CA 0.790 59.050 58.200 0.101 0.000 0.974 254 S CB -0.046 63.222 63.200 0.113 0.000 0.786 254 S HN 0.332 nan 8.310 nan 0.000 0.492 255 L N 0.246 121.491 121.223 0.037 0.000 2.585 255 L HA 0.358 4.658 4.340 -0.067 0.000 0.226 255 L C 2.058 178.934 176.870 0.010 0.000 1.113 255 L CA 0.354 55.163 54.840 -0.051 0.000 0.876 255 L CB 0.018 41.968 42.059 -0.180 0.000 1.072 255 L HN 0.276 nan 8.230 nan 0.000 0.468 256 E N -0.493 119.730 120.200 0.038 0.000 2.489 256 E HA 0.037 4.347 4.350 -0.067 0.000 0.193 256 E C 0.396 177.028 176.600 0.053 0.000 1.057 256 E CA -0.254 56.169 56.400 0.039 0.000 0.866 256 E CB 0.478 30.199 29.700 0.035 0.000 0.916 256 E HN 0.098 nan 8.360 nan 0.000 0.500 257 V N 1.966 121.929 119.914 0.081 0.000 2.872 257 V HA -0.175 3.905 4.120 -0.067 0.000 0.302 257 V C 0.813 176.949 176.094 0.070 0.000 1.166 257 V CA 0.785 63.136 62.300 0.085 0.000 1.298 257 V CB 0.504 32.404 31.823 0.128 0.000 0.894 257 V HN 0.229 nan 8.190 nan 0.000 0.509 258 Q N 3.691 123.523 119.800 0.053 0.000 3.247 258 Q HA 0.281 4.580 4.340 -0.067 0.000 0.326 258 Q C -0.219 175.806 176.000 0.042 0.000 1.402 258 Q CA 0.560 56.388 55.803 0.042 0.000 0.994 258 Q CB -0.073 28.683 28.738 0.031 0.000 1.647 258 Q HN 0.741 nan 8.270 nan 0.000 0.523 259 Q N -0.690 119.143 119.800 0.055 0.000 2.472 259 Q HA 0.669 4.969 4.340 -0.067 0.000 0.281 259 Q C -1.429 174.607 176.000 0.060 0.000 0.997 259 Q CA -0.762 55.069 55.803 0.047 0.000 0.828 259 Q CB 1.414 30.182 28.738 0.051 0.000 1.443 259 Q HN 0.407 nan 8.270 nan 0.000 0.390 260 A N 2.371 125.191 122.820 0.001 0.000 2.498 260 A HA 0.353 4.632 4.320 -0.067 0.000 0.239 260 A C -0.799 176.886 177.584 0.168 0.000 1.068 260 A CA 0.364 52.392 52.037 -0.015 0.000 0.766 260 A CB 0.231 19.015 19.000 -0.360 0.000 1.003 260 A HN 0.553 nan 8.150 nan 0.000 0.497 261 K N 0.601 121.206 120.400 0.341 0.000 2.324 261 K HA 0.544 4.824 4.320 -0.067 0.000 0.253 261 K C -1.451 175.438 176.600 0.481 0.000 0.932 261 K CA -0.234 56.315 56.287 0.437 0.000 0.799 261 K CB 2.192 34.873 32.500 0.302 0.000 1.154 261 K HN 0.577 nan 8.250 nan 0.000 0.425 262 F N 3.962 124.071 119.950 0.265 0.000 2.493 262 F HA 0.505 4.993 4.527 -0.066 0.000 0.329 262 F C -1.040 174.866 175.800 0.177 0.000 1.126 262 F CA -0.917 57.108 58.000 0.041 0.000 0.937 262 F CB 0.756 39.628 39.000 -0.213 0.000 1.146 262 F HN 0.372 nan 8.300 nan 0.000 0.442 263 I N 7.339 127.538 120.570 -0.619 0.000 2.312 263 I HA 0.191 4.321 4.170 -0.067 0.000 0.290 263 I C -0.935 174.648 176.117 -0.890 0.000 1.008 263 I CA -0.745 60.278 61.300 -0.461 0.000 1.226 263 I CB 1.006 38.909 38.000 -0.162 0.000 1.371 263 I HN 0.523 nan 8.210 nan 0.000 0.468 264 F N 7.086 126.704 119.950 -0.553 0.000 2.424 264 F HA 0.306 4.792 4.527 -0.067 0.000 0.356 264 F C 0.652 176.455 175.800 0.004 0.000 1.110 264 F CA -0.532 57.320 58.000 -0.248 0.000 1.161 264 F CB 0.853 39.970 39.000 0.195 0.000 1.115 264 F HN 0.440 nan 8.300 nan 0.000 0.507 265 T N 3.254 117.415 114.554 -0.656 0.000 2.799 265 T HA 0.722 5.032 4.350 -0.067 0.000 0.286 265 T C 0.339 174.688 174.700 -0.585 0.000 0.973 265 T CA -0.489 61.306 62.100 -0.508 0.000 1.035 265 T CB 1.156 69.754 68.868 -0.449 0.000 0.932 265 T HN 0.809 nan 8.240 nan 0.000 0.469 266 G N 0.977 109.663 108.800 -0.190 0.000 2.522 266 G HA2 0.597 4.517 3.960 -0.067 0.000 0.304 266 G HA3 0.597 4.517 3.960 -0.067 0.000 0.304 266 G C -0.455 174.523 174.900 0.129 0.000 1.210 266 G CA -0.601 44.549 45.100 0.083 0.000 0.960 266 G HN 0.927 nan 8.290 nan 0.000 0.497 267 T N -2.350 112.331 114.554 0.212 0.000 2.724 267 T HA 0.733 5.043 4.350 -0.067 0.000 0.274 267 T C -0.492 174.233 174.700 0.042 0.000 0.984 267 T CA -0.248 61.943 62.100 0.152 0.000 1.024 267 T CB 1.841 70.762 68.868 0.088 0.000 1.320 267 T HN 0.755 nan 8.240 nan 0.000 0.555 268 T N -0.218 114.172 114.554 -0.274 0.000 2.816 268 T HA 0.604 4.914 4.350 -0.067 0.000 0.299 268 T C -1.366 173.021 174.700 -0.522 0.000 1.230 268 T CA -0.395 61.452 62.100 -0.423 0.000 1.007 268 T CB 1.707 70.099 68.868 -0.794 0.000 1.289 268 T HN 0.714 nan 8.240 nan 0.000 0.508 269 T N 0.956 115.107 114.554 -0.672 0.000 2.823 269 T HA 0.499 4.809 4.350 -0.067 0.000 0.279 269 T C -0.612 173.681 174.700 -0.678 0.000 0.998 269 T CA -0.583 61.066 62.100 -0.751 0.000 0.994 269 T CB 0.590 68.815 68.868 -1.072 0.000 0.960 269 T HN 0.636 nan 8.240 nan 0.000 0.448 270 W N 3.136 124.376 121.300 -0.101 0.000 3.285 270 W HA 0.371 5.029 4.660 -0.003 0.000 0.426 270 W C 0.498 176.993 176.519 -0.039 0.000 0.957 270 W CA -0.703 56.615 57.345 -0.044 0.000 1.932 270 W CB 0.003 29.466 29.460 0.004 0.000 0.961 270 W HN 0.521 nan 8.180 nan 0.000 0.832 271 E N -0.401 119.812 120.200 0.022 0.000 2.244 271 E HA 0.226 4.536 4.350 -0.067 0.000 0.260 271 E C 0.966 177.553 176.600 -0.021 0.000 0.884 271 E CA -0.554 55.856 56.400 0.016 0.000 0.777 271 E CB 1.709 31.398 29.700 -0.018 0.000 1.197 271 E HN 0.168 nan 8.360 nan 0.000 0.416 272 G N 2.960 111.770 108.800 0.016 0.000 2.708 272 G HA2 -0.183 3.737 3.960 -0.067 0.000 0.210 272 G HA3 -0.183 3.737 3.960 -0.067 0.000 0.210 272 G C 0.737 175.634 174.900 -0.004 0.000 1.141 272 G CA -0.113 44.990 45.100 0.006 0.000 0.788 272 G HN 0.387 nan 8.290 nan 0.000 0.531 273 N N 1.122 119.818 118.700 -0.006 0.000 2.417 273 N HA -0.012 4.687 4.740 -0.067 0.000 0.272 273 N C 1.434 176.940 175.510 -0.007 0.000 1.304 273 N CA 0.316 53.365 53.050 -0.001 0.000 0.906 273 N CB 0.595 39.085 38.487 0.005 0.000 1.135 273 N HN -0.057 nan 8.380 nan 0.000 0.483 274 T N 3.037 117.591 114.554 -0.000 0.000 2.624 274 T HA -0.172 4.138 4.350 -0.067 0.000 0.268 274 T C 0.912 175.617 174.700 0.007 0.000 1.041 274 T CA 1.357 63.457 62.100 0.000 0.000 1.159 274 T CB -0.069 68.801 68.868 0.004 0.000 0.863 274 T HN 0.568 nan 8.240 nan 0.000 0.434 275 D N 0.467 120.875 120.400 0.014 0.000 2.123 275 D HA -0.079 4.521 4.640 -0.067 0.000 0.196 275 D C 2.227 178.569 176.300 0.071 0.000 0.992 275 D CA 0.883 54.899 54.000 0.027 0.000 0.833 275 D CB -0.366 40.440 40.800 0.011 0.000 0.954 275 D HN 0.259 nan 8.370 nan 0.000 0.455 276 V N 1.418 121.372 119.914 0.067 0.000 2.358 276 V HA -0.169 3.911 4.120 -0.067 0.000 0.246 276 V C 2.562 178.728 176.094 0.120 0.000 1.047 276 V CA 1.151 63.532 62.300 0.135 0.000 1.035 276 V CB -0.328 31.526 31.823 0.051 0.000 0.658 276 V HN 0.108 nan 8.190 nan 0.000 0.452 277 R N 0.274 120.773 120.500 -0.002 0.000 2.096 277 R HA -0.216 4.084 4.340 -0.067 0.000 0.240 277 R C 2.235 178.544 176.300 0.016 0.000 1.139 277 R CA 2.005 58.087 56.100 -0.031 0.000 0.952 277 R CB -0.398 29.876 30.300 -0.043 0.000 0.854 277 R HN 0.657 nan 8.270 nan 0.000 0.436 278 E N -0.893 119.310 120.200 0.005 0.000 2.158 278 E HA -0.176 4.133 4.350 -0.067 0.000 0.191 278 E C 1.758 178.318 176.600 -0.067 0.000 0.982 278 E CA 0.696 57.043 56.400 -0.088 0.000 0.823 278 E CB -0.225 29.430 29.700 -0.076 0.000 0.766 278 E HN 0.303 nan 8.360 nan 0.000 0.468 279 Y N 0.616 120.894 120.300 -0.037 0.000 2.097 279 Y HA -0.328 4.178 4.550 -0.073 0.000 0.282 279 Y C 1.854 177.734 175.900 -0.033 0.000 1.152 279 Y CA 1.594 59.682 58.100 -0.021 0.000 1.136 279 Y CB -0.490 38.019 38.460 0.081 0.000 0.975 279 Y HN 0.005 nan 8.280 nan 0.000 0.498 280 Y N 0.033 120.250 120.300 -0.139 0.000 2.081 280 Y HA -0.293 4.239 4.550 -0.030 0.000 0.280 280 Y C 2.773 178.507 175.900 -0.277 0.000 1.163 280 Y CA 1.517 59.533 58.100 -0.140 0.000 1.135 280 Y CB -1.385 37.189 38.460 0.190 0.000 0.970 280 Y HN 0.262 nan 8.280 nan 0.000 0.498 281 A N -0.042 122.748 122.820 -0.049 0.000 1.869 281 A HA -0.364 3.916 4.320 -0.067 0.000 0.218 281 A C 2.140 179.540 177.584 -0.306 0.000 1.203 281 A CA 2.468 54.393 52.037 -0.186 0.000 0.638 281 A CB -1.037 17.709 19.000 -0.423 0.000 0.831 281 A HN 0.601 nan 8.150 nan 0.000 0.450 282 Q N -1.319 118.191 119.800 -0.484 0.000 2.135 282 Q HA -0.199 4.101 4.340 -0.067 0.000 0.204 282 Q C 2.353 178.134 176.000 -0.364 0.000 0.981 282 Q CA 1.546 57.159 55.803 -0.318 0.000 0.856 282 Q CB -0.153 28.419 28.738 -0.278 0.000 0.902 282 Q HN 0.628 nan 8.270 nan 0.000 0.425 283 Q N 0.151 119.502 119.800 -0.749 0.000 2.172 283 Q HA -0.151 4.149 4.340 -0.067 0.000 0.200 283 Q C 1.841 177.387 176.000 -0.756 0.000 0.964 283 Q CA 1.172 56.340 55.803 -1.059 0.000 0.855 283 Q CB -0.044 27.376 28.738 -2.197 0.000 0.918 283 Q HN 0.481 nan 8.270 nan 0.000 0.444 284 Q N 0.144 119.624 119.800 -0.534 0.000 2.123 284 Q HA -0.108 4.192 4.340 -0.067 0.000 0.199 284 Q C 2.042 178.107 176.000 0.108 0.000 0.966 284 Q CA 0.547 56.379 55.803 0.049 0.000 0.845 284 Q CB 0.018 28.934 28.738 0.297 0.000 0.907 284 Q HN 0.233 nan 8.270 nan 0.000 0.439 285 L N 1.639 122.874 121.223 0.020 0.000 2.042 285 L HA -0.214 4.086 4.340 -0.067 0.000 0.210 285 L C 2.048 178.868 176.870 -0.083 0.000 1.076 285 L CA 2.048 56.869 54.840 -0.032 0.000 0.749 285 L CB -0.837 41.257 42.059 0.058 0.000 0.893 285 L HN 0.374 nan 8.230 nan 0.000 0.432 286 N N -0.656 117.999 118.700 -0.074 0.000 2.223 286 N HA -0.206 4.494 4.740 -0.067 0.000 0.185 286 N C 2.004 177.547 175.510 0.055 0.000 1.016 286 N CA 1.224 54.248 53.050 -0.044 0.000 0.863 286 N CB -0.027 38.420 38.487 -0.067 0.000 0.983 286 N HN 0.496 nan 8.380 nan 0.000 0.429 287 L N 0.649 121.911 121.223 0.065 0.000 2.023 287 L HA -0.147 4.152 4.340 -0.067 0.000 0.205 287 L C 2.472 179.405 176.870 0.104 0.000 1.073 287 L CA 0.786 55.735 54.840 0.181 0.000 0.745 287 L CB -0.428 41.890 42.059 0.431 0.000 0.900 287 L HN 0.204 nan 8.230 nan 0.000 0.435 288 L N 0.909 121.989 121.223 -0.238 0.000 2.021 288 L HA -0.308 3.992 4.340 -0.067 0.000 0.215 288 L C 2.183 178.964 176.870 -0.149 0.000 1.074 288 L CA 1.972 56.485 54.840 -0.545 0.000 0.760 288 L CB -1.003 40.555 42.059 -0.834 0.000 0.889 288 L HN 0.335 nan 8.230 nan 0.000 0.433 289 N N -1.294 117.318 118.700 -0.146 0.000 2.289 289 N HA -0.177 4.523 4.740 -0.067 0.000 0.184 289 N C 1.805 177.204 175.510 -0.185 0.000 1.016 289 N CA 1.147 54.106 53.050 -0.152 0.000 0.872 289 N CB -0.473 37.901 38.487 -0.189 0.000 0.973 289 N HN 0.577 nan 8.380 nan 0.000 0.433 290 H N -0.922 118.084 119.070 -0.106 0.000 2.428 290 H HA 0.020 4.535 4.556 -0.068 0.000 0.296 290 H C 1.409 176.649 175.328 -0.147 0.000 1.062 290 H CA 0.732 56.688 56.048 -0.152 0.000 1.350 290 H CB -0.046 29.576 29.762 -0.234 0.000 1.403 290 H HN 0.181 nan 8.280 nan 0.000 0.533 291 F N 0.736 120.709 119.950 0.040 0.000 2.128 291 F HA -0.137 4.348 4.527 -0.070 0.000 0.295 291 F C 2.789 178.518 175.800 -0.119 0.000 1.100 291 F CA 1.737 59.685 58.000 -0.086 0.000 1.260 291 F CB -0.466 38.459 39.000 -0.124 0.000 1.009 291 F HN 0.169 nan 8.300 nan 0.000 0.476 292 T N -3.344 111.288 114.554 0.129 0.000 3.037 292 T HA 0.106 4.416 4.350 -0.067 0.000 0.251 292 T C 0.747 175.570 174.700 0.205 0.000 1.079 292 T CA -0.056 62.110 62.100 0.110 0.000 1.067 292 T CB -0.003 68.894 68.868 0.047 0.000 0.948 292 T HN -0.074 nan 8.240 nan 0.000 0.496 293 Q N 0.466 120.335 119.800 0.114 0.000 2.230 293 Q HA 0.662 4.962 4.340 -0.067 0.000 0.253 293 Q C 1.329 177.199 176.000 -0.218 0.000 0.919 293 Q CA 0.066 55.851 55.803 -0.030 0.000 0.908 293 Q CB 1.699 30.355 28.738 -0.137 0.000 1.245 293 Q HN 0.293 nan 8.270 nan 0.000 0.437 294 A N 2.763 125.229 122.820 -0.589 0.000 1.927 294 A HA -0.249 4.031 4.320 -0.067 0.000 0.220 294 A C 1.594 178.778 177.584 -0.666 0.000 1.185 294 A CA 2.152 53.492 52.037 -1.163 0.000 0.639 294 A CB -0.347 18.252 19.000 -0.668 0.000 0.820 294 A HN 0.816 nan 8.150 nan 0.000 0.451 295 E N 0.613 120.598 120.200 -0.358 0.000 2.482 295 E HA 0.089 4.399 4.350 -0.067 0.000 0.196 295 E C 0.959 177.463 176.600 -0.160 0.000 1.047 295 E CA 0.467 56.735 56.400 -0.220 0.000 0.869 295 E CB -0.774 28.820 29.700 -0.177 0.000 0.836 295 E HN 0.413 nan 8.360 nan 0.000 0.520 296 G N 1.324 110.029 108.800 -0.159 0.000 2.544 296 G HA2 -0.030 3.890 3.960 -0.067 0.000 0.242 296 G HA3 -0.030 3.890 3.960 -0.067 0.000 0.242 296 G C -0.102 174.862 174.900 0.107 0.000 1.247 296 G CA -0.239 44.829 45.100 -0.054 0.000 0.840 296 G HN -0.074 nan 8.290 nan 0.000 0.578 297 D N 0.205 120.764 120.400 0.264 0.000 2.269 297 D HA -0.044 4.556 4.640 -0.067 0.000 0.208 297 D C 1.964 178.246 176.300 -0.029 0.000 0.963 297 D CA 0.875 54.915 54.000 0.067 0.000 0.864 297 D CB 0.137 40.898 40.800 -0.064 0.000 0.936 297 D HN 0.280 nan 8.370 nan 0.000 0.505 298 L N -0.397 120.785 121.223 -0.068 0.000 3.014 298 L HA 0.253 4.553 4.340 -0.067 0.000 0.263 298 L C 0.078 176.981 176.870 0.055 0.000 1.207 298 L CA -0.701 54.052 54.840 -0.146 0.000 1.017 298 L CB 0.012 41.689 42.059 -0.637 0.000 1.360 298 L HN -0.138 nan 8.230 nan 0.000 0.560 299 F N 2.730 122.659 119.950 -0.035 0.000 2.579 299 F HA -0.121 4.365 4.527 -0.068 0.000 0.397 299 F C 1.351 177.161 175.800 0.018 0.000 1.027 299 F CA 0.255 58.250 58.000 -0.009 0.000 1.217 299 F CB 0.554 39.553 39.000 -0.002 0.000 0.986 299 F HN 0.129 nan 8.300 nan 0.000 0.551 300 I N 2.531 122.692 120.570 -0.682 0.000 3.526 300 I HA 0.580 4.710 4.170 -0.067 0.000 0.294 300 I C 0.994 176.792 176.117 -0.531 0.000 1.229 300 I CA 0.499 61.465 61.300 -0.557 0.000 1.408 300 I CB -0.351 37.214 38.000 -0.726 0.000 1.127 300 I HN 0.761 nan 8.210 nan 0.000 0.439 301 G N 1.989 110.128 108.800 -1.101 0.000 2.361 301 G HA2 -0.063 3.857 3.960 -0.067 0.000 0.331 301 G HA3 -0.063 3.857 3.960 -0.067 0.000 0.331 301 G C -0.794 174.030 174.900 -0.127 0.000 1.324 301 G CA 0.128 44.961 45.100 -0.444 0.000 0.984 301 G HN 0.256 nan 8.290 nan 0.000 0.586 302 D N -1.450 119.090 120.400 0.234 0.000 2.379 302 D HA 0.011 4.611 4.640 -0.067 0.000 0.208 302 D C 1.251 177.657 176.300 0.176 0.000 1.065 302 D CA 1.073 55.219 54.000 0.243 0.000 0.848 302 D CB 0.084 41.034 40.800 0.251 0.000 0.949 302 D HN 0.797 nan 8.370 nan 0.000 0.509 303 H N -1.849 117.220 119.070 -0.001 0.000 2.517 303 H HA 0.258 4.775 4.556 -0.066 0.000 0.282 303 H C -0.485 174.724 175.328 -0.199 0.000 1.023 303 H CA -0.607 55.373 56.048 -0.113 0.000 1.169 303 H CB -0.409 29.237 29.762 -0.193 0.000 1.454 303 H HN -0.019 nan 8.280 nan 0.000 0.556 304 Y N 1.247 121.398 120.300 -0.249 0.000 2.361 304 Y HA 0.272 4.783 4.550 -0.065 0.000 0.332 304 Y C 0.312 176.199 175.900 -0.022 0.000 1.101 304 Y CA -1.346 56.657 58.100 -0.162 0.000 1.137 304 Y CB 1.380 39.735 38.460 -0.175 0.000 1.207 304 Y HN 0.042 nan 8.280 nan 0.000 0.463 305 K N 3.202 123.721 120.400 0.198 0.000 2.234 305 K HA 0.389 4.669 4.320 -0.067 0.000 0.282 305 K C -1.394 175.290 176.600 0.140 0.000 1.039 305 K CA -0.112 56.234 56.287 0.098 0.000 0.928 305 K CB 0.334 32.887 32.500 0.088 0.000 1.039 305 K HN 0.479 nan 8.250 nan 0.000 0.470 306 I N 5.761 126.336 120.570 0.008 0.000 2.354 306 I HA 0.248 4.378 4.170 -0.067 0.000 0.292 306 I C -0.574 175.508 176.117 -0.059 0.000 0.989 306 I CA -0.649 60.731 61.300 0.133 0.000 1.188 306 I CB 0.504 38.610 38.000 0.176 0.000 1.342 306 I HN 0.613 nan 8.210 nan 0.000 0.457 307 Y N 5.169 125.568 120.300 0.164 0.000 2.446 307 Y HA 0.433 4.941 4.550 -0.069 0.000 0.338 307 Y C -0.264 175.783 175.900 0.246 0.000 1.055 307 Y CA -0.845 57.342 58.100 0.144 0.000 1.101 307 Y CB 2.197 40.694 38.460 0.062 0.000 1.221 307 Y HN 0.405 nan 8.280 nan 0.000 0.460 308 F N 3.728 123.823 119.950 0.240 0.000 2.361 308 F HA 0.472 4.953 4.527 -0.077 0.000 0.364 308 F C -0.546 175.350 175.800 0.158 0.000 1.117 308 F CA -1.688 56.449 58.000 0.228 0.000 1.071 308 F CB 0.790 39.915 39.000 0.209 0.000 1.188 308 F HN 0.275 nan 8.300 nan 0.000 0.464 309 K N 5.241 125.483 120.400 -0.262 0.000 2.296 309 K HA 0.497 4.777 4.320 -0.067 0.000 0.257 309 K C 0.134 176.269 176.600 -0.776 0.000 1.088 309 K CA -0.282 55.739 56.287 -0.444 0.000 0.980 309 K CB 0.379 32.791 32.500 -0.147 0.000 1.430 309 K HN 0.747 nan 8.250 nan 0.000 0.441 310 G N 2.106 110.161 108.800 -1.241 0.000 2.569 310 G HA2 0.000 3.920 3.960 -0.067 0.000 0.249 310 G HA3 0.000 3.920 3.960 -0.067 0.000 0.249 310 G C -0.670 174.078 174.900 -0.254 0.000 1.216 310 G CA -0.409 44.216 45.100 -0.792 0.000 0.845 310 G HN 0.725 nan 8.290 nan 0.000 0.568 311 H N 1.647 120.651 119.070 -0.110 0.000 2.897 311 H HA 0.056 4.580 4.556 -0.053 0.000 0.347 311 H C -1.356 173.939 175.328 -0.056 0.000 1.068 311 H CA -1.129 54.885 56.048 -0.058 0.000 1.426 311 H CB 1.720 31.469 29.762 -0.022 0.000 1.410 311 H HN 0.091 nan 8.280 nan 0.000 0.597 312 P HA -0.096 nan 4.420 nan 0.000 0.221 312 P C 0.813 178.163 177.300 0.084 0.000 1.145 312 P CA 1.141 64.196 63.100 -0.075 0.000 0.795 312 P CB 0.399 32.003 31.700 -0.160 0.000 0.775 313 R N -1.612 119.073 120.500 0.308 0.000 2.472 313 R HA 0.298 4.598 4.340 -0.067 0.000 0.279 313 R C 2.026 178.352 176.300 0.044 0.000 0.953 313 R CA 0.297 56.492 56.100 0.160 0.000 1.088 313 R CB -1.157 29.233 30.300 0.149 0.000 1.197 313 R HN 0.149 nan 8.270 nan 0.000 0.536 314 G N 1.162 110.030 108.800 0.113 0.000 2.505 314 G HA2 -0.225 3.695 3.960 -0.067 0.000 0.220 314 G HA3 -0.225 3.695 3.960 -0.067 0.000 0.220 314 G C 1.068 176.003 174.900 0.058 0.000 1.145 314 G CA 1.312 46.458 45.100 0.076 0.000 0.761 314 G HN 0.535 nan 8.290 nan 0.000 0.571 315 G N 0.972 109.814 108.800 0.070 0.000 2.596 315 G HA2 -0.408 3.512 3.960 -0.067 0.000 0.304 315 G HA3 -0.408 3.512 3.960 -0.067 0.000 0.304 315 G C 1.250 176.203 174.900 0.088 0.000 1.189 315 G CA 1.282 46.418 45.100 0.060 0.000 0.986 315 G HN 0.848 nan 8.290 nan 0.000 0.548 316 E N 1.187 121.429 120.200 0.070 0.000 2.333 316 E HA -0.052 4.258 4.350 -0.067 0.000 0.198 316 E C 2.661 179.336 176.600 0.126 0.000 1.007 316 E CA 1.548 58.001 56.400 0.088 0.000 0.845 316 E CB -0.117 29.618 29.700 0.058 0.000 0.766 316 E HN 0.720 nan 8.360 nan 0.000 0.507 317 I N 1.549 122.193 120.570 0.123 0.000 2.252 317 I HA -0.251 3.879 4.170 -0.067 0.000 0.245 317 I C 1.908 178.180 176.117 0.258 0.000 1.102 317 I CA 1.102 62.506 61.300 0.172 0.000 1.385 317 I CB -0.362 37.739 38.000 0.168 0.000 1.064 317 I HN 0.048 nan 8.210 nan 0.000 0.414 318 N N 0.901 119.774 118.700 0.287 0.000 2.142 318 N HA -0.173 4.527 4.740 -0.067 0.000 0.186 318 N C 1.435 177.110 175.510 0.276 0.000 1.023 318 N CA 1.312 54.609 53.050 0.413 0.000 0.852 318 N CB -0.485 38.219 38.487 0.362 0.000 0.998 318 N HN 0.280 nan 8.380 nan 0.000 0.424 319 D N -0.232 120.285 120.400 0.196 0.000 2.117 319 D HA -0.160 4.440 4.640 -0.067 0.000 0.197 319 D C 1.801 178.172 176.300 0.117 0.000 0.987 319 D CA 0.737 54.820 54.000 0.138 0.000 0.829 319 D CB -0.434 40.437 40.800 0.118 0.000 0.961 319 D HN 0.293 nan 8.370 nan 0.000 0.460 320 Y N 1.274 121.585 120.300 0.018 0.000 2.181 320 Y HA -0.208 4.302 4.550 -0.066 0.000 0.288 320 Y C 2.149 178.005 175.900 -0.074 0.000 1.146 320 Y CA 1.095 59.183 58.100 -0.020 0.000 1.164 320 Y CB -0.148 38.305 38.460 -0.011 0.000 0.982 320 Y HN -0.114 nan 8.280 nan 0.000 0.515 321 I N 0.037 120.574 120.570 -0.054 0.000 2.099 321 I HA -0.346 3.784 4.170 -0.067 0.000 0.239 321 I C 2.496 178.448 176.117 -0.275 0.000 1.066 321 I CA 1.557 62.679 61.300 -0.295 0.000 1.324 321 I CB -1.600 35.951 38.000 -0.748 0.000 1.037 321 I HN 0.315 nan 8.210 nan 0.000 0.401 322 L N 0.530 121.657 121.223 -0.161 0.000 1.989 322 L HA -0.268 4.032 4.340 -0.067 0.000 0.211 322 L C 2.286 179.098 176.870 -0.097 0.000 1.071 322 L CA 1.571 56.368 54.840 -0.070 0.000 0.749 322 L CB -0.841 41.243 42.059 0.043 0.000 0.890 322 L HN 0.306 nan 8.230 nan 0.000 0.431 323 N N 0.020 118.653 118.700 -0.113 0.000 2.272 323 N HA -0.159 4.541 4.740 -0.067 0.000 0.185 323 N C 1.320 176.709 175.510 -0.202 0.000 1.014 323 N CA 1.107 54.075 53.050 -0.137 0.000 0.870 323 N CB -0.271 38.139 38.487 -0.129 0.000 0.975 323 N HN 0.429 nan 8.380 nan 0.000 0.433 324 N N -0.690 117.836 118.700 -0.290 0.000 2.181 324 N HA 0.176 4.876 4.740 -0.067 0.000 0.207 324 N C -0.012 175.355 175.510 -0.238 0.000 1.182 324 N CA -0.040 52.813 53.050 -0.328 0.000 0.893 324 N CB 1.151 39.287 38.487 -0.585 0.000 1.032 324 N HN 0.081 nan 8.380 nan 0.000 0.513 325 A N 1.442 124.138 122.820 -0.206 0.000 2.248 325 A HA 0.628 4.907 4.320 -0.067 0.000 0.316 325 A C 0.063 177.579 177.584 -0.114 0.000 1.101 325 A CA -0.310 51.629 52.037 -0.164 0.000 0.875 325 A CB 0.864 19.755 19.000 -0.182 0.000 1.207 325 A HN 0.158 nan 8.150 nan 0.000 0.504 326 K N -0.455 119.892 120.400 -0.088 0.000 2.480 326 K HA 0.505 4.785 4.320 -0.067 0.000 0.258 326 K C -0.913 175.660 176.600 -0.044 0.000 0.990 326 K CA -1.127 55.123 56.287 -0.062 0.000 0.857 326 K CB 0.811 33.277 32.500 -0.057 0.000 1.384 326 K HN 0.393 nan 8.250 nan 0.000 0.446 327 N N 0.512 119.190 118.700 -0.036 0.000 2.699 327 N HA -0.181 4.519 4.740 -0.067 0.000 0.256 327 N C -1.207 174.281 175.510 -0.036 0.000 0.993 327 N CA 0.809 53.840 53.050 -0.033 0.000 0.759 327 N CB -0.856 37.619 38.487 -0.019 0.000 0.906 327 N HN 0.581 nan 8.380 nan 0.000 0.541 328 I N 0.536 121.085 120.570 -0.035 0.000 2.466 328 I HA 0.173 4.303 4.170 -0.067 0.000 0.289 328 I C 0.021 176.128 176.117 -0.017 0.000 1.026 328 I CA -0.208 61.085 61.300 -0.012 0.000 1.078 328 I CB 2.001 40.011 38.000 0.017 0.000 1.249 328 I HN -0.115 nan 8.210 nan 0.000 0.429 329 T N 6.443 120.953 114.554 -0.073 0.000 2.749 329 T HA 0.214 4.524 4.350 -0.067 0.000 0.287 329 T C 0.195 174.972 174.700 0.128 0.000 0.970 329 T CA -0.441 61.628 62.100 -0.052 0.000 0.980 329 T CB 0.682 69.388 68.868 -0.269 0.000 0.924 329 T HN 0.491 nan 8.240 nan 0.000 0.456 330 N N 3.757 122.545 118.700 0.147 0.000 2.472 330 N HA 0.257 4.957 4.740 -0.067 0.000 0.277 330 N C -0.711 174.874 175.510 0.125 0.000 1.081 330 N CA -0.369 52.794 53.050 0.188 0.000 0.973 330 N CB 0.605 39.197 38.487 0.175 0.000 1.105 330 N HN 0.519 nan 8.380 nan 0.000 0.470 331 I N 4.834 125.452 120.570 0.080 0.000 2.307 331 I HA 0.270 4.400 4.170 -0.067 0.000 0.289 331 I C -2.102 173.971 176.117 -0.073 0.000 1.021 331 I CA -2.195 59.100 61.300 -0.009 0.000 1.224 331 I CB 1.482 39.461 38.000 -0.035 0.000 1.376 331 I HN 0.335 nan 8.210 nan 0.000 0.470 332 P HA -0.063 nan 4.420 nan 0.000 0.262 332 P C 0.697 177.932 177.300 -0.108 0.000 1.182 332 P CA 0.165 63.222 63.100 -0.073 0.000 0.761 332 P CB 0.858 32.516 31.700 -0.069 0.000 0.795 333 A N 4.567 127.315 122.820 -0.121 0.000 1.997 333 A HA -0.291 3.989 4.320 -0.067 0.000 0.221 333 A C 1.836 179.337 177.584 -0.139 0.000 1.172 333 A CA 2.428 54.376 52.037 -0.149 0.000 0.645 333 A CB -1.589 17.352 19.000 -0.098 0.000 0.813 333 A HN 0.783 nan 8.150 nan 0.000 0.454 334 N N -0.772 117.852 118.700 -0.126 0.000 2.381 334 N HA 0.043 4.743 4.740 -0.067 0.000 0.182 334 N C 0.312 175.736 175.510 -0.143 0.000 1.025 334 N CA 0.650 53.601 53.050 -0.165 0.000 0.888 334 N CB -0.512 37.872 38.487 -0.171 0.000 0.965 334 N HN 0.481 nan 8.380 nan 0.000 0.438 335 I N 1.394 121.914 120.570 -0.085 0.000 2.452 335 I HA 0.029 4.159 4.170 -0.067 0.000 0.287 335 I C 0.109 176.212 176.117 -0.023 0.000 1.079 335 I CA -0.251 61.038 61.300 -0.018 0.000 1.387 335 I CB 1.077 39.090 38.000 0.023 0.000 1.404 335 I HN 0.076 nan 8.210 nan 0.000 0.522 336 S N 5.335 121.046 115.700 0.019 0.000 2.564 336 S HA 0.056 4.486 4.470 -0.067 0.000 0.278 336 S C 0.976 175.570 174.600 -0.010 0.000 1.333 336 S CA -0.457 57.755 58.200 0.020 0.000 1.048 336 S CB 0.371 63.627 63.200 0.093 0.000 0.900 336 S HN 0.574 nan 8.310 nan 0.000 0.505 337 F N 2.788 122.638 119.950 -0.166 0.000 2.161 337 F HA -0.169 4.317 4.527 -0.068 0.000 0.300 337 F C 1.838 177.489 175.800 -0.248 0.000 1.089 337 F CA 1.771 59.640 58.000 -0.217 0.000 1.282 337 F CB -0.070 38.763 39.000 -0.279 0.000 1.010 337 F HN 0.621 nan 8.300 nan 0.000 0.485 338 E N -0.178 119.924 120.200 -0.164 0.000 2.265 338 E HA -0.145 4.165 4.350 -0.067 0.000 0.196 338 E C 2.238 178.621 176.600 -0.361 0.000 0.996 338 E CA 1.058 57.238 56.400 -0.366 0.000 0.832 338 E CB -0.490 28.885 29.700 -0.541 0.000 0.756 338 E HN 0.305 nan 8.360 nan 0.000 0.491 339 V N 0.878 120.623 119.914 -0.281 0.000 2.392 339 V HA -0.263 3.817 4.120 -0.067 0.000 0.249 339 V C 2.051 177.816 176.094 -0.548 0.000 1.059 339 V CA 1.469 63.553 62.300 -0.361 0.000 1.051 339 V CB -0.480 31.175 31.823 -0.280 0.000 0.658 339 V HN 0.325 nan 8.190 nan 0.000 0.455 340 L N -0.377 120.533 121.223 -0.521 0.000 2.131 340 L HA -0.204 4.096 4.340 -0.067 0.000 0.210 340 L C 2.510 179.098 176.870 -0.470 0.000 1.092 340 L CA 2.103 56.633 54.840 -0.516 0.000 0.759 340 L CB -0.617 41.041 42.059 -0.668 0.000 0.903 340 L HN 0.487 nan 8.230 nan 0.000 0.435 341 M N -1.438 117.877 119.600 -0.475 0.000 2.288 341 M HA -0.085 4.355 4.480 -0.067 0.000 0.266 341 M C 2.236 178.385 176.300 -0.253 0.000 1.072 341 M CA 1.255 56.357 55.300 -0.331 0.000 1.132 341 M CB -0.091 32.316 32.600 -0.323 0.000 1.386 341 M HN 0.024 nan 8.290 nan 0.000 0.432 342 M N 1.374 120.781 119.600 -0.321 0.000 2.082 342 M HA -0.126 4.314 4.480 -0.067 0.000 0.258 342 M C 2.061 178.125 176.300 -0.394 0.000 1.069 342 M CA 2.417 57.490 55.300 -0.378 0.000 1.102 342 M CB -2.030 30.124 32.600 -0.744 0.000 1.336 342 M HN 0.636 nan 8.290 nan 0.000 0.404 343 T N -3.044 111.223 114.554 -0.479 0.000 3.122 343 T HA 0.432 4.742 4.350 -0.067 0.000 0.250 343 T C 1.211 175.821 174.700 -0.151 0.000 1.067 343 T CA 0.434 62.334 62.100 -0.332 0.000 0.966 343 T CB -0.335 68.210 68.868 -0.539 0.000 1.002 343 T HN 0.650 nan 8.240 nan 0.000 0.542 344 G N 1.778 110.492 108.800 -0.142 0.000 2.225 344 G HA2 -0.224 3.696 3.960 -0.067 0.000 0.267 344 G HA3 -0.224 3.696 3.960 -0.067 0.000 0.267 344 G C 0.337 175.181 174.900 -0.092 0.000 1.024 344 G CA 0.454 45.502 45.100 -0.087 0.000 0.784 344 G HN 0.628 nan 8.290 nan 0.000 0.507 345 L N -0.099 121.036 121.223 -0.146 0.000 2.928 345 L HA 0.371 4.671 4.340 -0.067 0.000 0.246 345 L C 1.289 178.045 176.870 -0.191 0.000 1.239 345 L CA -0.556 54.208 54.840 -0.128 0.000 1.035 345 L CB 0.071 42.084 42.059 -0.077 0.000 1.360 345 L HN 0.175 nan 8.230 nan 0.000 0.529 346 L N 2.644 123.753 121.223 -0.189 0.000 2.485 346 L HA 0.134 4.434 4.340 -0.067 0.000 0.275 346 L C -1.468 175.338 176.870 -0.107 0.000 1.207 346 L CA -1.103 53.625 54.840 -0.187 0.000 0.855 346 L CB 0.235 42.219 42.059 -0.125 0.000 1.114 346 L HN 0.024 nan 8.230 nan 0.000 0.485 347 P HA 0.119 nan 4.420 nan 0.000 0.289 347 P C -0.204 177.129 177.300 0.055 0.000 1.299 347 P CA -0.476 62.610 63.100 -0.023 0.000 0.766 347 P CB 1.014 32.689 31.700 -0.041 0.000 1.226 348 D N -0.842 119.639 120.400 0.136 0.000 2.097 348 D HA -0.024 4.575 4.640 -0.067 0.000 0.197 348 D C 0.407 176.808 176.300 0.168 0.000 0.984 348 D CA 1.707 55.817 54.000 0.184 0.000 0.826 348 D CB 0.179 41.167 40.800 0.312 0.000 0.973 348 D HN 0.232 nan 8.370 nan 0.000 0.460 349 K N -0.089 120.409 120.400 0.163 0.000 2.469 349 K HA 0.528 4.808 4.320 -0.067 0.000 0.254 349 K C -1.030 175.594 176.600 0.040 0.000 0.939 349 K CA -0.766 55.601 56.287 0.134 0.000 0.812 349 K CB 3.309 35.876 32.500 0.113 0.000 1.301 349 K HN -0.268 nan 8.250 nan 0.000 0.433 350 V N 0.585 120.506 119.914 0.010 0.000 2.638 350 V HA 0.762 4.842 4.120 -0.067 0.000 0.306 350 V C 0.085 176.170 176.094 -0.015 0.000 1.052 350 V CA -0.839 61.344 62.300 -0.196 0.000 0.885 350 V CB 1.994 33.713 31.823 -0.174 0.000 0.999 350 V HN 0.921 nan 8.190 nan 0.000 0.424 351 G N 1.337 110.007 108.800 -0.217 0.000 2.672 351 G HA2 0.926 4.845 3.960 -0.067 0.000 0.292 351 G HA3 0.926 4.845 3.960 -0.067 0.000 0.292 351 G C -0.370 174.502 174.900 -0.045 0.000 1.375 351 G CA -0.035 45.046 45.100 -0.031 0.000 0.890 351 G HN 1.417 nan 8.290 nan 0.000 0.476 352 G N -1.789 107.144 108.800 0.221 0.000 2.339 352 G HA2 0.443 4.363 3.960 -0.067 0.000 0.275 352 G HA3 0.443 4.363 3.960 -0.067 0.000 0.275 352 G C -1.189 173.700 174.900 -0.018 0.000 1.323 352 G CA -0.010 45.140 45.100 0.085 0.000 0.927 352 G HN 1.321 nan 8.290 nan 0.000 0.486 353 V N 1.743 121.600 119.914 -0.095 0.000 2.614 353 V HA 0.496 4.576 4.120 -0.067 0.000 0.291 353 V C 1.472 177.382 176.094 -0.306 0.000 1.049 353 V CA 0.264 62.432 62.300 -0.221 0.000 1.038 353 V CB 0.841 32.552 31.823 -0.187 0.000 0.980 353 V HN 2.005 nan 8.190 nan 0.000 0.481 354 A N 4.436 126.857 122.820 -0.666 0.000 2.581 354 A HA 0.262 4.542 4.320 -0.067 0.000 0.257 354 A C 0.573 178.101 177.584 -0.092 0.000 1.022 354 A CA 1.138 52.730 52.037 -0.742 0.000 0.812 354 A CB -0.222 17.865 19.000 -1.523 0.000 0.918 354 A HN 0.987 nan 8.150 nan 0.000 0.516 355 S N 1.581 117.458 115.700 0.294 0.000 2.564 355 S HA 0.488 4.918 4.470 -0.067 0.000 0.274 355 S C 1.184 176.075 174.600 0.485 0.000 1.124 355 S CA 0.030 58.471 58.200 0.401 0.000 0.869 355 S CB 1.559 64.889 63.200 0.218 0.000 1.105 355 S HN 0.837 nan 8.310 nan 0.000 0.472 356 S N 2.121 117.994 115.700 0.288 0.000 2.423 356 S HA -0.174 4.256 4.470 -0.067 0.000 0.238 356 S C 1.886 176.577 174.600 0.150 0.000 1.028 356 S CA 1.991 60.222 58.200 0.052 0.000 1.000 356 S CB -0.833 62.354 63.200 -0.022 0.000 0.797 356 S HN 0.784 nan 8.310 nan 0.000 0.487 357 L N -1.162 120.077 121.223 0.027 0.000 2.191 357 L HA 0.036 4.336 4.340 -0.067 0.000 0.212 357 L C 1.772 178.488 176.870 -0.256 0.000 1.103 357 L CA 1.565 56.290 54.840 -0.191 0.000 0.769 357 L CB -1.222 40.541 42.059 -0.492 0.000 0.908 357 L HN 0.100 nan 8.230 nan 0.000 0.438 358 Y N -1.223 119.114 120.300 0.062 0.000 2.509 358 Y HA 0.036 4.544 4.550 -0.071 0.000 0.293 358 Y C 1.867 177.838 175.900 0.119 0.000 1.133 358 Y CA 0.740 58.856 58.100 0.027 0.000 1.283 358 Y CB -0.490 37.941 38.460 -0.049 0.000 1.001 358 Y HN 0.130 nan 8.280 nan 0.000 0.555 359 F N -0.835 119.184 119.950 0.115 0.000 2.367 359 F HA -0.112 4.377 4.527 -0.064 0.000 0.298 359 F C 2.265 178.132 175.800 0.112 0.000 1.094 359 F CA 1.150 59.218 58.000 0.114 0.000 1.409 359 F CB -0.485 38.587 39.000 0.120 0.000 1.064 359 F HN 0.007 nan 8.300 nan 0.000 0.528 360 S N -1.079 114.766 115.700 0.243 0.000 2.578 360 S HA 0.250 4.680 4.470 -0.067 0.000 0.231 360 S C 0.122 174.715 174.600 -0.010 0.000 0.994 360 S CA -0.391 57.879 58.200 0.115 0.000 0.956 360 S CB -0.382 62.786 63.200 -0.053 0.000 0.870 360 S HN 0.060 nan 8.310 nan 0.000 0.494 361 L N 4.056 125.289 121.223 0.018 0.000 2.319 361 L HA 0.506 4.806 4.340 -0.067 0.000 0.280 361 L C -2.504 174.393 176.870 0.047 0.000 1.099 361 L CA -1.915 52.937 54.840 0.020 0.000 0.828 361 L CB 0.154 42.203 42.059 -0.017 0.000 1.150 361 L HN -0.049 nan 8.230 nan 0.000 0.442 362 P HA 0.001 nan 4.420 nan 0.000 0.261 362 P C -0.040 177.291 177.300 0.051 0.000 1.183 362 P CA -0.020 63.109 63.100 0.049 0.000 0.761 362 P CB 0.530 32.254 31.700 0.041 0.000 0.785 363 K N 2.806 123.235 120.400 0.047 0.000 2.218 363 K HA -0.196 4.084 4.320 -0.067 0.000 0.205 363 K C 1.434 178.058 176.600 0.039 0.000 1.046 363 K CA 1.644 57.954 56.287 0.039 0.000 0.933 363 K CB -0.418 32.099 32.500 0.029 0.000 0.728 363 K HN 0.525 nan 8.250 nan 0.000 0.454 364 E N -0.157 120.069 120.200 0.045 0.000 2.409 364 E HA -0.092 4.218 4.350 -0.067 0.000 0.198 364 E C 1.003 177.641 176.600 0.063 0.000 1.024 364 E CA 0.884 57.313 56.400 0.050 0.000 0.861 364 E CB 0.080 29.810 29.700 0.050 0.000 0.788 364 E HN 0.234 nan 8.360 nan 0.000 0.521 365 K N 0.161 120.600 120.400 0.066 0.000 2.358 365 K HA 0.211 4.491 4.320 -0.067 0.000 0.197 365 K C -0.020 176.633 176.600 0.088 0.000 1.025 365 K CA -0.077 56.257 56.287 0.078 0.000 1.104 365 K CB 0.624 33.168 32.500 0.073 0.000 0.855 365 K HN 0.111 nan 8.250 nan 0.000 0.531 366 I N 1.796 122.415 120.570 0.081 0.000 2.421 366 I HA -0.067 4.063 4.170 -0.067 0.000 0.291 366 I C 1.577 177.737 176.117 0.071 0.000 1.089 366 I CA -0.099 61.257 61.300 0.092 0.000 1.354 366 I CB 1.275 39.311 38.000 0.060 0.000 1.413 366 I HN 0.065 nan 8.210 nan 0.000 0.513 367 S N 5.525 121.307 115.700 0.136 0.000 2.325 367 S HA -0.038 4.392 4.470 -0.067 0.000 0.213 367 S C 0.398 175.120 174.600 0.204 0.000 1.031 367 S CA 1.147 59.461 58.200 0.190 0.000 0.984 367 S CB 0.064 63.436 63.200 0.288 0.000 0.939 367 S HN 0.727 nan 8.310 nan 0.000 0.438 368 H N -1.411 117.815 119.070 0.260 0.000 3.123 368 H HA 0.503 5.018 4.556 -0.068 0.000 0.346 368 H C -1.566 173.789 175.328 0.045 0.000 1.138 368 H CA -0.600 55.562 56.048 0.190 0.000 1.273 368 H CB 1.263 31.181 29.762 0.260 0.000 1.926 368 H HN 0.240 nan 8.280 nan 0.000 0.524 369 I N 4.557 125.105 120.570 -0.036 0.000 2.377 369 I HA 0.328 4.458 4.170 -0.067 0.000 0.293 369 I C -0.668 175.263 176.117 -0.309 0.000 0.987 369 I CA -0.580 60.472 61.300 -0.414 0.000 1.185 369 I CB 1.181 38.725 38.000 -0.761 0.000 1.341 369 I HN 0.285 nan 8.210 nan 0.000 0.455 370 I N 5.961 126.271 120.570 -0.434 0.000 2.569 370 I HA 0.431 4.561 4.170 -0.067 0.000 0.296 370 I C -0.734 174.992 176.117 -0.652 0.000 1.028 370 I CA -0.154 60.959 61.300 -0.312 0.000 1.082 370 I CB 1.606 39.574 38.000 -0.053 0.000 1.264 370 I HN 0.229 nan 8.210 nan 0.000 0.429 371 F N 2.596 122.310 119.950 -0.393 0.000 2.469 371 F HA 0.530 5.017 4.527 -0.066 0.000 0.332 371 F C 0.969 176.539 175.800 -0.383 0.000 1.103 371 F CA -0.697 57.049 58.000 -0.423 0.000 0.979 371 F CB 1.761 40.460 39.000 -0.503 0.000 1.137 371 F HN 0.519 nan 8.300 nan 0.000 0.463 384 L N -0.262 120.994 121.223 0.055 0.000 2.624 384 L HA 0.320 4.620 4.340 -0.067 0.000 0.222 384 L C -0.227 176.651 176.870 0.013 0.000 1.046 384 L CA 0.354 55.207 54.840 0.022 0.000 0.872 384 L CB 0.413 42.477 42.059 0.009 0.000 1.190 384 L HN 0.371 nan 8.230 nan 0.000 0.487 385 N N 1.952 120.663 118.700 0.018 0.000 3.271 385 N HA 0.081 4.781 4.740 -0.067 0.000 0.303 385 N C -0.831 174.701 175.510 0.036 0.000 1.415 385 N CA 0.102 53.161 53.050 0.016 0.000 1.159 385 N CB -0.052 38.437 38.487 0.003 0.000 1.432 385 N HN 0.203 nan 8.380 nan 0.000 0.521 386 N N 1.347 120.079 118.700 0.053 0.000 2.446 386 N HA 0.249 4.949 4.740 -0.067 0.000 0.265 386 N C -1.977 173.589 175.510 0.094 0.000 0.975 386 N CA -1.680 51.424 53.050 0.091 0.000 0.928 386 N CB 2.288 40.855 38.487 0.133 0.000 1.160 386 N HN -0.071 nan 8.380 nan 0.000 0.495 387 P HA -0.152 nan 4.420 nan 0.000 0.216 387 P C 1.038 178.461 177.300 0.204 0.000 1.153 387 P CA 1.168 64.346 63.100 0.129 0.000 0.858 387 P CB 0.051 31.815 31.700 0.106 0.000 0.789 388 Y N -0.242 120.132 120.300 0.123 0.000 2.145 388 Y HA -0.224 4.283 4.550 -0.072 0.000 0.286 388 Y C 2.174 178.144 175.900 0.117 0.000 1.145 388 Y CA 0.565 58.786 58.100 0.201 0.000 1.148 388 Y CB -0.318 38.334 38.460 0.321 0.000 0.981 388 Y HN -0.276 nan 8.280 nan 0.000 0.507 389 V N 0.642 120.551 119.914 -0.008 0.000 2.287 389 V HA -0.345 3.735 4.120 -0.067 0.000 0.248 389 V C 2.324 178.364 176.094 -0.090 0.000 1.053 389 V CA 1.883 63.939 62.300 -0.407 0.000 1.027 389 V CB -0.577 30.881 31.823 -0.608 0.000 0.646 389 V HN 0.326 nan 8.190 nan 0.000 0.447 390 K N -0.109 120.295 120.400 0.008 0.000 2.074 390 K HA -0.173 4.107 4.320 -0.067 0.000 0.209 390 K C 2.105 178.788 176.600 0.139 0.000 1.048 390 K CA 1.545 57.872 56.287 0.067 0.000 0.926 390 K CB -0.644 31.904 32.500 0.080 0.000 0.713 390 K HN 0.422 nan 8.250 nan 0.000 0.444 391 V N 1.503 121.536 119.914 0.199 0.000 2.255 391 V HA -0.270 3.810 4.120 -0.067 0.000 0.247 391 V C 2.458 178.607 176.094 0.092 0.000 1.051 391 V CA 1.789 64.212 62.300 0.205 0.000 1.018 391 V CB -0.393 31.535 31.823 0.174 0.000 0.641 391 V HN 0.338 nan 8.190 nan 0.000 0.445 392 M N -0.927 118.714 119.600 0.068 0.000 2.229 392 M HA -0.151 4.289 4.480 -0.067 0.000 0.264 392 M C 2.412 178.695 176.300 -0.028 0.000 1.063 392 M CA 1.527 56.801 55.300 -0.044 0.000 1.114 392 M CB -0.366 32.261 32.600 0.045 0.000 1.387 392 M HN 0.174 nan 8.290 nan 0.000 0.420 393 R N 0.461 120.960 120.500 -0.002 0.000 2.066 393 R HA -0.026 4.274 4.340 -0.067 0.000 0.232 393 R C 2.124 178.432 176.300 0.013 0.000 1.131 393 R CA 1.495 57.590 56.100 -0.008 0.000 0.955 393 R CB -0.178 30.113 30.300 -0.016 0.000 0.851 393 R HN 0.199 nan 8.270 nan 0.000 0.432 394 R N -0.164 120.366 120.500 0.051 0.000 2.105 394 R HA -0.100 4.200 4.340 -0.067 0.000 0.239 394 R C 1.917 178.246 176.300 0.049 0.000 1.135 394 R CA 1.467 57.607 56.100 0.068 0.000 0.967 394 R CB -0.276 30.115 30.300 0.152 0.000 0.861 394 R HN 0.292 nan 8.270 nan 0.000 0.442 395 L N -1.123 120.118 121.223 0.030 0.000 2.509 395 L HA 0.129 4.429 4.340 -0.067 0.000 0.222 395 L C 1.277 178.139 176.870 -0.013 0.000 1.123 395 L CA 0.561 55.402 54.840 0.001 0.000 0.856 395 L CB 0.148 42.161 42.059 -0.078 0.000 0.985 395 L HN 0.461 nan 8.230 nan 0.000 0.456 396 G N 0.275 109.065 108.800 -0.017 0.000 2.157 396 G HA2 -0.292 3.628 3.960 -0.067 0.000 0.248 396 G HA3 -0.292 3.628 3.960 -0.067 0.000 0.248 396 G C 0.782 175.663 174.900 -0.032 0.000 0.979 396 G CA 0.418 45.509 45.100 -0.016 0.000 0.650 396 G HN 0.348 nan 8.290 nan 0.000 0.529 397 I N 0.563 121.096 120.570 -0.062 0.000 2.439 397 I HA 0.171 4.301 4.170 -0.067 0.000 0.251 397 I C 1.547 177.622 176.117 -0.070 0.000 1.139 397 I CA 1.374 62.626 61.300 -0.080 0.000 1.438 397 I CB -0.086 37.816 38.000 -0.163 0.000 1.085 397 I HN 0.515 nan 8.210 nan 0.000 0.427 398 I N -1.594 118.943 120.570 -0.056 0.000 2.608 398 I HA 0.463 4.593 4.170 -0.067 0.000 0.295 398 I C -0.907 175.187 176.117 -0.039 0.000 1.049 398 I CA -1.087 60.185 61.300 -0.048 0.000 1.063 398 I CB 1.821 39.812 38.000 -0.014 0.000 1.248 398 I HN -0.069 nan 8.210 nan 0.000 0.424 399 D N 3.055 123.432 120.400 -0.039 0.000 2.453 399 D HA 0.321 4.921 4.640 -0.067 0.000 0.282 399 D C 1.293 177.579 176.300 -0.023 0.000 1.222 399 D CA 0.114 54.098 54.000 -0.026 0.000 1.079 399 D CB 0.258 41.045 40.800 -0.022 0.000 1.128 399 D HN 0.692 nan 8.370 nan 0.000 0.568 400 E N -0.593 119.599 120.200 -0.014 0.000 2.510 400 E HA -0.022 4.288 4.350 -0.067 0.000 0.202 400 E C 1.045 177.639 176.600 -0.010 0.000 1.072 400 E CA 0.668 57.061 56.400 -0.012 0.000 0.883 400 E CB -0.893 28.804 29.700 -0.004 0.000 0.818 400 E HN 0.454 nan 8.360 nan 0.000 0.548 401 S N 1.038 116.733 115.700 -0.008 0.000 2.715 401 S HA 0.003 4.433 4.470 -0.067 0.000 0.318 401 S C 0.089 174.687 174.600 -0.003 0.000 1.242 401 S CA -0.070 58.134 58.200 0.006 0.000 1.044 401 S CB 0.104 63.315 63.200 0.017 0.000 0.760 401 S HN 0.538 nan 8.310 nan 0.000 0.501 402 Q N 3.285 123.091 119.800 0.010 0.000 2.292 402 Q HA 0.160 4.460 4.340 -0.067 0.000 0.290 402 Q C 0.084 176.080 176.000 -0.006 0.000 1.161 402 Q CA 0.089 55.896 55.803 0.007 0.000 0.974 402 Q CB -0.214 28.536 28.738 0.020 0.000 1.136 402 Q HN 0.435 nan 8.270 nan 0.000 0.398 403 V N 3.956 123.830 119.914 -0.067 0.000 2.963 403 V HA 0.045 4.125 4.120 -0.067 0.000 0.306 403 V C 0.417 176.414 176.094 -0.161 0.000 1.077 403 V CA 0.018 62.221 62.300 -0.162 0.000 1.124 403 V CB 0.581 32.147 31.823 -0.430 0.000 0.987 403 V HN 0.674 nan 8.190 nan 0.000 0.487 404 I N 4.539 125.025 120.570 -0.141 0.000 2.328 404 I HA 0.353 4.483 4.170 -0.067 0.000 0.287 404 I C -0.474 175.547 176.117 -0.159 0.000 1.012 404 I CA 0.062 61.296 61.300 -0.111 0.000 1.195 404 I CB 0.679 38.608 38.000 -0.119 0.000 1.350 404 I HN 0.341 nan 8.210 nan 0.000 0.464 405 F N 4.838 124.833 119.950 0.075 0.000 2.375 405 F HA 0.112 4.597 4.527 -0.070 0.000 0.333 405 F C 0.887 176.777 175.800 0.149 0.000 1.104 405 F CA -0.472 57.587 58.000 0.098 0.000 1.149 405 F CB 0.689 39.738 39.000 0.081 0.000 1.190 405 F HN 0.628 nan 8.300 nan 0.000 0.533 406 W N 1.439 122.824 121.300 0.140 0.000 2.800 406 W HA 0.003 4.613 4.660 -0.083 0.000 0.249 406 W C 1.059 177.581 176.519 0.006 0.000 1.294 406 W CA 0.461 57.810 57.345 0.008 0.000 1.402 406 W CB -1.524 27.907 29.460 -0.048 0.000 1.126 406 W HN 0.502 nan 8.180 nan 0.000 0.652 407 D N 0.584 121.273 120.400 0.481 0.000 2.349 407 D HA -0.066 4.534 4.640 -0.067 0.000 0.215 407 D C 1.659 178.048 176.300 0.147 0.000 1.016 407 D CA 1.118 55.275 54.000 0.261 0.000 0.870 407 D CB -0.754 40.234 40.800 0.314 0.000 0.917 407 D HN 0.195 nan 8.370 nan 0.000 0.524 408 S N -0.381 115.409 115.700 0.151 0.000 2.575 408 S HA 0.145 4.575 4.470 -0.067 0.000 0.215 408 S C 0.534 175.130 174.600 -0.007 0.000 0.966 408 S CA -0.665 57.584 58.200 0.082 0.000 0.911 408 S CB -0.538 62.736 63.200 0.123 0.000 0.780 408 S HN 0.188 nan 8.310 nan 0.000 0.514 409 L N 2.378 123.569 121.223 -0.053 0.000 2.295 409 L HA 0.474 4.774 4.340 -0.067 0.000 0.285 409 L C 0.148 176.997 176.870 -0.034 0.000 1.035 409 L CA -0.900 53.822 54.840 -0.196 0.000 0.806 409 L CB 1.344 43.127 42.059 -0.459 0.000 1.214 409 L HN 0.155 nan 8.230 nan 0.000 0.426 410 K N 2.948 123.376 120.400 0.047 0.000 2.485 410 K HA 0.027 4.307 4.320 -0.067 0.000 0.277 410 K C -0.174 176.531 176.600 0.174 0.000 0.990 410 K CA -0.353 56.002 56.287 0.113 0.000 0.994 410 K CB 0.649 33.213 32.500 0.106 0.000 0.906 410 K HN 0.424 nan 8.250 nan 0.000 0.488 411 Q N 3.798 123.636 119.800 0.065 0.000 2.263 411 Q HA 0.063 4.363 4.340 -0.067 0.000 0.270 411 Q C -0.051 175.937 176.000 -0.020 0.000 1.104 411 Q CA 0.327 56.141 55.803 0.020 0.000 0.909 411 Q CB 0.415 29.152 28.738 -0.002 0.000 1.214 411 Q HN 0.548 nan 8.270 nan 0.000 0.400 412 L N 0.000 121.176 121.223 -0.079 0.000 2.949 412 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 412 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 412 L CB 0.000 41.898 42.059 -0.269 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502