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 3cur_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.634 177.584 0.083 0.000 1.274 3 A CA 0.000 52.078 52.037 0.067 0.000 0.836 3 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 4 K N -0.019 120.423 120.400 0.071 0.000 4.018 4 K HA -0.245 4.052 4.320 -0.038 0.000 0.416 4 K C 0.364 177.010 176.600 0.077 0.000 0.464 4 K CA 1.640 57.964 56.287 0.062 0.000 1.816 4 K CB -1.740 30.794 32.500 0.056 0.000 0.928 4 K HN 0.978 nan 8.250 nan 0.000 0.497 5 H N 2.506 121.593 119.070 0.029 0.000 3.094 5 H HA 0.043 4.576 4.556 -0.038 0.000 0.320 5 H C -0.377 174.976 175.328 0.043 0.000 1.000 5 H CA 0.951 57.021 56.048 0.037 0.000 1.413 5 H CB 0.344 30.130 29.762 0.040 0.000 1.405 5 H HN 0.199 nan 8.280 nan 0.000 0.586 6 R N 5.704 125.916 120.500 -0.481 0.000 2.368 6 R HA 0.249 4.566 4.340 -0.038 0.000 0.302 6 R C -2.334 173.738 176.300 -0.381 0.000 1.002 6 R CA -1.828 54.100 56.100 -0.287 0.000 0.929 6 R CB 0.977 31.179 30.300 -0.163 0.000 1.073 6 R HN 0.544 nan 8.270 nan 0.000 0.464 7 P HA -0.044 nan 4.420 nan 0.000 0.267 7 P C -0.598 176.797 177.300 0.157 0.000 1.205 7 P CA 0.027 63.228 63.100 0.168 0.000 0.765 7 P CB 0.962 32.772 31.700 0.184 0.000 0.828 8 S N 2.698 118.560 115.700 0.270 0.000 2.523 8 S HA 0.333 4.780 4.470 -0.038 0.000 0.275 8 S C -0.397 174.405 174.600 0.336 0.000 1.281 8 S CA -0.432 57.922 58.200 0.256 0.000 1.050 8 S CB -0.200 63.172 63.200 0.287 0.000 0.937 8 S HN 0.157 nan 8.310 nan 0.000 0.492 9 V N 6.058 126.142 119.914 0.284 0.000 2.487 9 V HA 0.481 4.578 4.120 -0.038 0.000 0.298 9 V C -0.465 175.819 176.094 0.316 0.000 1.028 9 V CA -0.735 61.760 62.300 0.324 0.000 0.860 9 V CB 1.863 33.855 31.823 0.282 0.000 0.991 9 V HN 0.740 nan 8.190 nan 0.000 0.427 10 V N 4.244 124.354 119.914 0.327 0.000 2.398 10 V HA 0.462 4.559 4.120 -0.038 0.000 0.286 10 V C -0.862 175.456 176.094 0.374 0.000 1.026 10 V CA -0.552 61.923 62.300 0.292 0.000 0.868 10 V CB 1.930 33.791 31.823 0.064 0.000 0.982 10 V HN 0.886 nan 8.190 nan 0.000 0.443 11 W N 7.090 128.532 121.300 0.237 0.000 2.424 11 W HA 0.610 5.244 4.660 -0.043 0.000 0.318 11 W C -1.545 175.102 176.519 0.213 0.000 1.016 11 W CA -1.253 56.193 57.345 0.169 0.000 1.268 11 W CB 1.400 30.930 29.460 0.117 0.000 1.297 11 W HN 0.401 nan 8.180 nan 0.000 0.428 12 L N 6.027 127.502 121.223 0.420 0.000 2.309 12 L HA 0.276 4.593 4.340 -0.038 0.000 0.282 12 L C -0.394 176.639 176.870 0.272 0.000 1.036 12 L CA -0.908 54.161 54.840 0.381 0.000 0.806 12 L CB 1.287 43.476 42.059 0.217 0.000 1.220 12 L HN 0.273 nan 8.230 nan 0.000 0.429 13 H N 1.710 120.975 119.070 0.326 0.000 2.504 13 H HA 0.377 4.909 4.556 -0.041 0.000 0.322 13 H C -0.493 174.936 175.328 0.168 0.000 1.055 13 H CA -0.288 55.901 56.048 0.236 0.000 1.231 13 H CB 1.111 30.977 29.762 0.174 0.000 1.417 13 H HN 0.581 nan 8.280 nan 0.000 0.472 14 N N 1.006 119.841 118.700 0.225 0.000 3.014 14 N HA 0.487 5.204 4.740 -0.038 0.000 0.307 14 N C -0.308 175.290 175.510 0.146 0.000 1.362 14 N CA -0.753 52.394 53.050 0.161 0.000 0.714 14 N CB 0.480 39.035 38.487 0.113 0.000 1.349 14 N HN 0.519 nan 8.380 nan 0.000 0.452 15 A N 0.889 123.777 122.820 0.113 0.000 2.671 15 A HA 0.337 4.634 4.320 -0.038 0.000 0.306 15 A C -0.880 176.764 177.584 0.099 0.000 1.473 15 A CA 0.204 52.300 52.037 0.099 0.000 1.155 15 A CB -0.992 18.058 19.000 0.084 0.000 1.123 15 A HN 0.553 nan 8.150 nan 0.000 0.545 16 E N 0.077 120.345 120.200 0.113 0.000 2.449 16 E HA 0.484 4.811 4.350 -0.038 0.000 0.278 16 E C 0.056 176.721 176.600 0.110 0.000 0.992 16 E CA -0.197 56.279 56.400 0.126 0.000 0.807 16 E CB 0.342 30.147 29.700 0.175 0.000 1.350 16 E HN 0.568 nan 8.360 nan 0.000 0.462 17 C N -1.422 117.945 119.300 0.111 0.000 3.183 17 C HA 0.476 4.913 4.460 -0.038 0.000 0.285 17 C C 0.613 175.656 174.990 0.088 0.000 1.313 17 C CA 0.561 59.628 59.018 0.083 0.000 1.711 17 C CB -1.099 26.687 27.740 0.076 0.000 2.135 17 C HN 0.821 nan 8.230 nan 0.000 0.651 18 T N 0.096 114.730 114.554 0.133 0.000 5.975 18 T HA -0.165 4.162 4.350 -0.038 0.000 0.273 18 T C 1.173 175.937 174.700 0.107 0.000 2.189 18 T CA 1.334 63.520 62.100 0.143 0.000 3.660 18 T CB -2.042 66.866 68.868 0.067 0.000 1.044 18 T HN 0.918 nan 8.240 nan 0.000 1.166 19 G N -0.472 108.387 108.800 0.098 0.000 2.471 19 G HA2 -0.101 3.836 3.960 -0.038 0.000 0.219 19 G HA3 -0.101 3.836 3.960 -0.038 0.000 0.219 19 G C 1.657 176.608 174.900 0.085 0.000 1.125 19 G CA 1.288 46.436 45.100 0.080 0.000 0.775 19 G HN 0.696 nan 8.290 nan 0.000 0.548 20 C N 0.035 119.396 119.300 0.103 0.000 2.486 20 C HA 0.053 4.490 4.460 -0.038 0.000 0.279 20 C C 3.182 178.249 174.990 0.129 0.000 1.302 20 C CA 1.332 60.399 59.018 0.081 0.000 1.720 20 C CB -0.763 27.005 27.740 0.046 0.000 2.030 20 C HN 0.418 nan 8.230 nan 0.000 0.490 21 T N 0.839 115.503 114.554 0.184 0.000 2.684 21 T HA -0.166 4.161 4.350 -0.038 0.000 0.267 21 T C 1.758 176.478 174.700 0.033 0.000 1.036 21 T CA 1.435 63.582 62.100 0.079 0.000 1.148 21 T CB -0.288 68.594 68.868 0.025 0.000 0.863 21 T HN 0.553 nan 8.240 nan 0.000 0.436 22 E N 1.001 121.229 120.200 0.046 0.000 2.085 22 E HA -0.094 4.233 4.350 -0.038 0.000 0.194 22 E C 2.531 179.167 176.600 0.059 0.000 0.994 22 E CA 1.180 57.602 56.400 0.037 0.000 0.801 22 E CB -0.417 29.304 29.700 0.035 0.000 0.743 22 E HN 0.519 nan 8.360 nan 0.000 0.453 23 A N 1.556 124.421 122.820 0.075 0.000 1.873 23 A HA -0.068 4.229 4.320 -0.038 0.000 0.215 23 A C 2.461 180.113 177.584 0.114 0.000 1.186 23 A CA 1.979 54.074 52.037 0.096 0.000 0.616 23 A CB -0.607 18.454 19.000 0.102 0.000 0.823 23 A HN 0.271 nan 8.150 nan 0.000 0.442 24 A N 0.812 123.712 122.820 0.133 0.000 1.908 24 A HA -0.154 4.143 4.320 -0.038 0.000 0.218 24 A C 2.062 179.752 177.584 0.177 0.000 1.181 24 A CA 1.635 53.815 52.037 0.239 0.000 0.627 24 A CB -0.897 18.337 19.000 0.389 0.000 0.818 24 A HN 1.091 nan 8.150 nan 0.000 0.445 25 I N -3.888 116.746 120.570 0.106 0.000 3.334 25 I HA -0.028 4.119 4.170 -0.038 0.000 0.282 25 I C 1.302 177.464 176.117 0.075 0.000 1.313 25 I CA 0.608 61.956 61.300 0.079 0.000 1.396 25 I CB -0.176 37.847 38.000 0.038 0.000 1.054 25 I HN 0.018 nan 8.210 nan 0.000 0.495 26 R N 1.182 121.724 120.500 0.070 0.000 2.310 26 R HA 0.148 4.465 4.340 -0.038 0.000 0.202 26 R C 0.896 177.185 176.300 -0.018 0.000 0.933 26 R CA 0.130 56.258 56.100 0.046 0.000 1.054 26 R CB -0.953 29.387 30.300 0.067 0.000 0.985 26 R HN 0.361 nan 8.270 nan 0.000 0.489 27 T N 1.364 115.906 114.554 -0.019 0.000 2.946 27 T HA 0.131 4.458 4.350 -0.038 0.000 0.311 27 T C 1.399 175.898 174.700 -0.335 0.000 1.063 27 T CA 0.035 62.074 62.100 -0.102 0.000 1.139 27 T CB 0.405 69.259 68.868 -0.024 0.000 0.994 27 T HN 0.397 nan 8.240 nan 0.000 0.547 28 I N 1.093 121.399 120.570 -0.440 0.000 4.240 28 I HA 0.542 4.689 4.170 -0.038 0.000 0.331 28 I C 0.589 176.433 176.117 -0.455 0.000 1.381 28 I CA -0.257 60.517 61.300 -0.876 0.000 1.136 28 I CB 0.324 37.905 38.000 -0.699 0.000 1.137 28 I HN 0.351 nan 8.210 nan 0.000 0.411 29 K N 3.829 124.092 120.400 -0.229 0.000 2.920 29 K HA 0.456 4.753 4.320 -0.038 0.000 0.175 29 K C -2.626 173.938 176.600 -0.059 0.000 1.099 29 K CA -1.326 54.900 56.287 -0.102 0.000 0.939 29 K CB 1.265 33.719 32.500 -0.077 0.000 1.148 29 K HN 0.172 nan 8.250 nan 0.000 0.613 30 P HA 0.234 nan 4.420 nan 0.000 0.287 30 P C -0.448 176.833 177.300 -0.032 0.000 1.296 30 P CA -0.517 62.585 63.100 0.004 0.000 0.811 30 P CB 0.772 32.504 31.700 0.053 0.000 1.211 31 Y N -0.515 119.797 120.300 0.020 0.000 2.426 31 Y HA -0.015 4.512 4.550 -0.038 0.000 0.344 31 Y C 2.119 178.038 175.900 0.031 0.000 1.256 31 Y CA 0.149 58.265 58.100 0.026 0.000 1.451 31 Y CB 0.068 38.539 38.460 0.019 0.000 1.342 31 Y HN 0.195 nan 8.280 nan 0.000 0.600 32 I N 1.576 122.265 120.570 0.199 0.000 2.286 32 I HA -0.285 3.863 4.170 -0.038 0.000 0.248 32 I C 1.993 178.175 176.117 0.109 0.000 1.115 32 I CA 1.720 63.098 61.300 0.131 0.000 1.392 32 I CB -0.561 37.505 38.000 0.109 0.000 1.065 32 I HN 0.831 nan 8.210 nan 0.000 0.418 33 D N 0.977 121.444 120.400 0.112 0.000 2.104 33 D HA -0.224 4.393 4.640 -0.038 0.000 0.194 33 D C 2.057 178.395 176.300 0.064 0.000 0.994 33 D CA 1.611 55.651 54.000 0.067 0.000 0.830 33 D CB -1.008 39.817 40.800 0.042 0.000 0.959 33 D HN 0.398 nan 8.370 nan 0.000 0.452 34 A N 0.677 123.549 122.820 0.086 0.000 1.877 34 A HA -0.102 4.195 4.320 -0.038 0.000 0.216 34 A C 2.327 179.945 177.584 0.056 0.000 1.186 34 A CA 1.642 53.721 52.037 0.069 0.000 0.620 34 A CB -1.013 18.041 19.000 0.090 0.000 0.822 34 A HN 0.272 nan 8.150 nan 0.000 0.443 35 L N 0.499 121.762 121.223 0.066 0.000 1.990 35 L HA -0.188 4.129 4.340 -0.038 0.000 0.213 35 L C 2.299 179.197 176.870 0.048 0.000 1.072 35 L CA 2.537 57.408 54.840 0.052 0.000 0.755 35 L CB -0.435 41.663 42.059 0.066 0.000 0.889 35 L HN 0.626 nan 8.230 nan 0.000 0.432 36 I N -4.357 116.246 120.570 0.056 0.000 3.419 36 I HA -0.047 4.100 4.170 -0.038 0.000 0.286 36 I C 1.692 177.827 176.117 0.031 0.000 1.268 36 I CA 0.722 62.052 61.300 0.050 0.000 1.414 36 I CB -0.177 37.856 38.000 0.055 0.000 1.074 36 I HN 0.187 nan 8.210 nan 0.000 0.457 37 L N 0.423 121.662 121.223 0.027 0.000 2.357 37 L HA 0.175 4.492 4.340 -0.038 0.000 0.211 37 L C 1.471 178.347 176.870 0.011 0.000 1.075 37 L CA 0.525 55.375 54.840 0.017 0.000 0.830 37 L CB -0.158 41.912 42.059 0.018 0.000 0.996 37 L HN 0.177 nan 8.230 nan 0.000 0.467 38 D N -1.931 118.477 120.400 0.013 0.000 2.482 38 D HA 0.038 4.655 4.640 -0.038 0.000 0.251 38 D C 1.802 178.102 176.300 0.001 0.000 1.073 38 D CA 0.775 54.780 54.000 0.008 0.000 0.892 38 D CB 0.635 41.443 40.800 0.014 0.000 1.202 38 D HN 0.039 nan 8.370 nan 0.000 0.496 39 T N 0.834 115.390 114.554 0.003 0.000 3.087 39 T HA 0.254 4.581 4.350 -0.038 0.000 0.237 39 T C 1.188 175.881 174.700 -0.011 0.000 0.990 39 T CA 0.107 62.203 62.100 -0.006 0.000 1.160 39 T CB 0.807 69.672 68.868 -0.006 0.000 0.923 39 T HN 0.139 nan 8.240 nan 0.000 0.442 40 I N -1.432 119.140 120.570 0.002 0.000 3.067 40 I HA 0.779 4.926 4.170 -0.038 0.000 0.312 40 I C -0.648 175.478 176.117 0.015 0.000 1.073 40 I CA -1.069 60.238 61.300 0.013 0.000 1.016 40 I CB 2.320 40.344 38.000 0.039 0.000 1.227 40 I HN -0.141 nan 8.210 nan 0.000 0.456 41 S N 3.272 118.985 115.700 0.023 0.000 2.532 41 S HA 0.421 4.868 4.470 -0.038 0.000 0.318 41 S C -0.641 174.018 174.600 0.098 0.000 1.083 41 S CA -0.580 57.639 58.200 0.031 0.000 1.131 41 S CB 0.254 63.441 63.200 -0.021 0.000 0.973 41 S HN 0.528 nan 8.310 nan 0.000 0.468 42 L N 5.336 126.624 121.223 0.108 0.000 2.433 42 L HA 0.379 4.697 4.340 -0.038 0.000 0.284 42 L C 0.339 177.290 176.870 0.136 0.000 1.120 42 L CA 0.651 55.583 54.840 0.154 0.000 0.879 42 L CB 0.270 42.414 42.059 0.141 0.000 1.232 42 L HN 0.566 nan 8.230 nan 0.000 0.454 43 D N 3.694 124.200 120.400 0.175 0.000 2.360 43 D HA 0.054 4.671 4.640 -0.038 0.000 0.210 43 D C -0.883 175.557 176.300 0.233 0.000 1.047 43 D CA 0.674 54.770 54.000 0.161 0.000 0.854 43 D CB 0.260 41.145 40.800 0.140 0.000 0.936 43 D HN 0.457 nan 8.370 nan 0.000 0.514 44 Y N 0.630 120.992 120.300 0.102 0.000 2.376 44 Y HA 0.311 4.837 4.550 -0.040 0.000 0.321 44 Y C -1.726 174.260 175.900 0.143 0.000 1.189 44 Y CA -0.595 57.565 58.100 0.100 0.000 1.069 44 Y CB 1.358 39.871 38.460 0.088 0.000 1.292 44 Y HN -0.360 nan 8.280 nan 0.000 0.430 45 Q N 5.338 124.920 119.800 -0.363 0.000 2.821 45 Q HA 0.159 4.476 4.340 -0.038 0.000 0.217 45 Q C -0.338 175.422 176.000 -0.399 0.000 0.775 45 Q CA -0.104 55.532 55.803 -0.277 0.000 0.930 45 Q CB 1.490 30.083 28.738 -0.241 0.000 1.511 45 Q HN 1.074 nan 8.270 nan 0.000 0.457 46 E N 0.048 119.996 120.200 -0.420 0.000 2.160 46 E HA -0.148 4.179 4.350 -0.038 0.000 0.195 46 E C 0.999 177.393 176.600 -0.343 0.000 0.991 46 E CA 2.018 58.176 56.400 -0.404 0.000 0.810 46 E CB 0.407 29.920 29.700 -0.311 0.000 0.742 46 E HN 0.556 nan 8.360 nan 0.000 0.466 47 T N 0.924 115.246 114.554 -0.388 0.000 2.867 47 T HA -0.091 4.236 4.350 -0.038 0.000 0.268 47 T C 1.931 176.505 174.700 -0.211 0.000 1.057 47 T CA 1.347 63.262 62.100 -0.308 0.000 1.136 47 T CB -0.118 68.572 68.868 -0.297 0.000 0.874 47 T HN 0.375 nan 8.240 nan 0.000 0.466 48 I N -1.910 118.536 120.570 -0.208 0.000 4.439 48 I HA 0.406 4.553 4.170 -0.038 0.000 0.331 48 I C 0.556 176.597 176.117 -0.126 0.000 1.345 48 I CA -0.700 60.510 61.300 -0.149 0.000 1.193 48 I CB -0.081 37.836 38.000 -0.137 0.000 1.221 48 I HN 0.073 nan 8.210 nan 0.000 0.429 49 M N 1.167 120.674 119.600 -0.156 0.000 2.243 49 M HA 0.575 5.032 4.480 -0.038 0.000 0.341 49 M C 1.172 177.420 176.300 -0.086 0.000 1.130 49 M CA 0.562 55.789 55.300 -0.122 0.000 1.162 49 M CB 1.378 33.876 32.600 -0.170 0.000 1.497 49 M HN 0.069 nan 8.290 nan 0.000 0.456 50 A N 3.361 126.150 122.820 -0.051 0.000 1.855 50 A HA 0.263 4.560 4.320 -0.038 0.000 0.215 50 A C 1.371 178.940 177.584 -0.025 0.000 1.191 50 A CA 1.223 53.240 52.037 -0.033 0.000 0.613 50 A CB -0.982 18.007 19.000 -0.018 0.000 0.829 50 A HN 1.051 nan 8.150 nan 0.000 0.442 51 A N -0.665 122.148 122.820 -0.012 0.000 2.520 51 A HA 0.525 4.822 4.320 -0.038 0.000 0.235 51 A C 0.412 177.996 177.584 -0.001 0.000 1.065 51 A CA 0.424 52.465 52.037 0.007 0.000 0.764 51 A CB -0.216 18.806 19.000 0.037 0.000 1.002 51 A HN 1.563 nan 8.150 nan 0.000 0.502 52 A N 0.712 123.538 122.820 0.011 0.000 2.435 52 A HA 0.887 5.184 4.320 -0.038 0.000 0.296 52 A C 0.996 178.600 177.584 0.034 0.000 1.147 52 A CA 0.263 52.307 52.037 0.012 0.000 0.775 52 A CB 0.426 19.424 19.000 -0.003 0.000 1.340 52 A HN 2.833 nan 8.150 nan 0.000 0.427 53 G N 0.270 109.093 108.800 0.039 0.000 2.634 53 G HA2 -0.336 3.601 3.960 -0.038 0.000 0.309 53 G HA3 -0.336 3.601 3.960 -0.038 0.000 0.309 53 G C 0.743 175.678 174.900 0.058 0.000 1.265 53 G CA 1.010 46.135 45.100 0.042 0.000 0.998 53 G HN 0.935 nan 8.290 nan 0.000 0.551 54 E N 0.489 120.714 120.200 0.043 0.000 2.118 54 E HA -0.048 4.279 4.350 -0.038 0.000 0.195 54 E C 2.981 179.613 176.600 0.053 0.000 0.992 54 E CA 1.392 57.818 56.400 0.043 0.000 0.804 54 E CB -0.283 29.432 29.700 0.026 0.000 0.741 54 E HN 0.704 nan 8.360 nan 0.000 0.458 55 A N 1.544 124.395 122.820 0.051 0.000 1.930 55 A HA -0.071 4.226 4.320 -0.038 0.000 0.217 55 A C 2.408 180.046 177.584 0.091 0.000 1.175 55 A CA 1.552 53.624 52.037 0.058 0.000 0.627 55 A CB -0.531 18.495 19.000 0.042 0.000 0.815 55 A HN 0.291 nan 8.150 nan 0.000 0.443 56 A N -0.542 122.343 122.820 0.109 0.000 1.930 56 A HA -0.166 4.131 4.320 -0.038 0.000 0.217 56 A C 2.023 179.770 177.584 0.271 0.000 1.175 56 A CA 1.703 53.855 52.037 0.192 0.000 0.627 56 A CB -0.481 18.619 19.000 0.167 0.000 0.815 56 A HN 0.637 nan 8.150 nan 0.000 0.443 57 E N -0.312 119.991 120.200 0.171 0.000 2.106 57 E HA -0.094 4.233 4.350 -0.038 0.000 0.192 57 E C 2.166 178.811 176.600 0.076 0.000 0.984 57 E CA 0.826 57.292 56.400 0.110 0.000 0.806 57 E CB -0.182 29.570 29.700 0.087 0.000 0.750 57 E HN 0.565 nan 8.360 nan 0.000 0.458 58 A N 1.200 124.070 122.820 0.083 0.000 1.898 58 A HA -0.080 4.217 4.320 -0.038 0.000 0.216 58 A C 2.378 180.040 177.584 0.131 0.000 1.181 58 A CA 1.587 53.681 52.037 0.096 0.000 0.620 58 A CB -0.673 18.369 19.000 0.071 0.000 0.819 58 A HN 0.374 nan 8.150 nan 0.000 0.442 59 A N -0.203 122.696 122.820 0.133 0.000 1.892 59 A HA -0.137 4.160 4.320 -0.038 0.000 0.218 59 A C 2.154 179.809 177.584 0.118 0.000 1.188 59 A CA 1.935 54.061 52.037 0.149 0.000 0.631 59 A CB -0.732 18.389 19.000 0.203 0.000 0.822 59 A HN 0.778 nan 8.150 nan 0.000 0.447 60 L N -0.505 120.752 121.223 0.056 0.000 2.012 60 L HA -0.214 4.103 4.340 -0.038 0.000 0.210 60 L C 2.489 179.276 176.870 -0.138 0.000 1.073 60 L CA 2.875 57.579 54.840 -0.227 0.000 0.748 60 L CB -0.836 40.816 42.059 -0.677 0.000 0.891 60 L HN 0.682 nan 8.230 nan 0.000 0.431 61 H N -0.703 118.287 119.070 -0.133 0.000 2.389 61 H HA -0.146 4.387 4.556 -0.039 0.000 0.299 61 H C 1.990 177.275 175.328 -0.072 0.000 1.081 61 H CA 1.934 57.919 56.048 -0.106 0.000 1.345 61 H CB 0.100 29.819 29.762 -0.072 0.000 1.393 61 H HN 0.562 nan 8.280 nan 0.000 0.520 62 Q N 0.231 119.994 119.800 -0.062 0.000 2.061 62 Q HA -0.103 4.214 4.340 -0.038 0.000 0.204 62 Q C 2.619 178.550 176.000 -0.114 0.000 0.984 62 Q CA 1.557 57.307 55.803 -0.088 0.000 0.846 62 Q CB -0.091 28.665 28.738 0.029 0.000 0.902 62 Q HN 0.564 nan 8.270 nan 0.000 0.421 63 A N 0.829 123.593 122.820 -0.093 0.000 1.877 63 A HA -0.171 4.126 4.320 -0.038 0.000 0.216 63 A C 2.041 179.484 177.584 -0.234 0.000 1.186 63 A CA 1.193 53.166 52.037 -0.106 0.000 0.620 63 A CB -0.791 18.157 19.000 -0.087 0.000 0.822 63 A HN 0.323 nan 8.150 nan 0.000 0.443 64 L N -0.840 120.159 121.223 -0.373 0.000 2.191 64 L HA -0.173 4.144 4.340 -0.038 0.000 0.212 64 L C 1.969 178.755 176.870 -0.140 0.000 1.103 64 L CA 1.403 55.981 54.840 -0.437 0.000 0.769 64 L CB -0.480 41.368 42.059 -0.352 0.000 0.908 64 L HN 0.475 nan 8.230 nan 0.000 0.438 65 E N -0.083 119.997 120.200 -0.200 0.000 2.474 65 E HA 0.097 4.424 4.350 -0.038 0.000 0.195 65 E C 1.069 177.638 176.600 -0.053 0.000 1.039 65 E CA -0.240 56.074 56.400 -0.144 0.000 0.881 65 E CB 0.254 29.782 29.700 -0.286 0.000 0.970 65 E HN 0.368 nan 8.360 nan 0.000 0.486 66 G N 1.523 110.319 108.800 -0.006 0.000 2.321 66 G HA2 -0.155 3.782 3.960 -0.038 0.000 0.237 66 G HA3 -0.155 3.782 3.960 -0.038 0.000 0.237 66 G C 0.737 175.661 174.900 0.040 0.000 1.282 66 G CA -0.108 45.017 45.100 0.042 0.000 0.886 66 G HN -0.018 nan 8.290 nan 0.000 0.528 67 K N 0.723 121.131 120.400 0.012 0.000 2.211 67 K HA -0.057 4.240 4.320 -0.038 0.000 0.203 67 K C 1.576 178.154 176.600 -0.037 0.000 1.050 67 K CA 1.481 57.759 56.287 -0.015 0.000 0.945 67 K CB 0.169 32.654 32.500 -0.025 0.000 0.732 67 K HN 0.566 nan 8.250 nan 0.000 0.451 68 D N -0.093 120.279 120.400 -0.046 0.000 2.339 68 D HA 0.107 4.724 4.640 -0.038 0.000 0.217 68 D C 0.707 176.992 176.300 -0.026 0.000 1.050 68 D CA 0.825 54.769 54.000 -0.095 0.000 0.856 68 D CB 0.194 40.821 40.800 -0.288 0.000 0.922 68 D HN 0.336 nan 8.370 nan 0.000 0.518 69 G N 1.415 110.230 108.800 0.024 0.000 2.796 69 G HA2 -0.195 3.742 3.960 -0.038 0.000 0.226 69 G HA3 -0.195 3.742 3.960 -0.038 0.000 0.226 69 G C -0.750 174.211 174.900 0.102 0.000 1.381 69 G CA -0.216 44.884 45.100 -0.000 0.000 0.867 69 G HN 0.325 nan 8.290 nan 0.000 0.552 70 Y N -3.407 116.840 120.300 -0.088 0.000 2.609 70 Y HA 0.740 5.267 4.550 -0.039 0.000 0.336 70 Y C -0.894 174.911 175.900 -0.158 0.000 1.129 70 Y CA -2.245 55.845 58.100 -0.017 0.000 1.040 70 Y CB 0.637 39.122 38.460 0.042 0.000 1.310 70 Y HN 0.748 nan 8.280 nan 0.000 0.460 71 Y N 2.246 122.634 120.300 0.146 0.000 2.334 71 Y HA 0.561 5.088 4.550 -0.039 0.000 0.328 71 Y C -0.469 175.568 175.900 0.228 0.000 1.130 71 Y CA -0.794 57.357 58.100 0.085 0.000 1.163 71 Y CB 1.767 40.261 38.460 0.057 0.000 1.207 71 Y HN 0.680 nan 8.280 nan 0.000 0.471 72 L N 3.892 125.288 121.223 0.289 0.000 2.296 72 L HA 0.661 4.978 4.340 -0.038 0.000 0.286 72 L C -1.193 175.745 176.870 0.113 0.000 1.023 72 L CA -0.549 54.440 54.840 0.248 0.000 0.812 72 L CB 1.058 43.253 42.059 0.227 0.000 1.223 72 L HN 0.421 nan 8.230 nan 0.000 0.421 73 V N 5.954 125.884 119.914 0.027 0.000 2.398 73 V HA 0.527 4.624 4.120 -0.038 0.000 0.286 73 V C -0.439 175.473 176.094 -0.303 0.000 1.026 73 V CA -0.617 61.550 62.300 -0.222 0.000 0.868 73 V CB 1.831 33.333 31.823 -0.535 0.000 0.982 73 V HN 0.533 nan 8.190 nan 0.000 0.443 74 V N 4.582 124.331 119.914 -0.274 0.000 2.448 74 V HA 0.475 4.573 4.120 -0.038 0.000 0.295 74 V C -0.169 175.777 176.094 -0.247 0.000 1.025 74 V CA -0.594 61.591 62.300 -0.191 0.000 0.859 74 V CB 1.728 33.506 31.823 -0.074 0.000 0.988 74 V HN 0.954 nan 8.190 nan 0.000 0.431 75 E N 3.373 123.463 120.200 -0.184 0.000 2.176 75 E HA 0.651 4.978 4.350 -0.038 0.000 0.267 75 E C -0.000 176.612 176.600 0.021 0.000 0.893 75 E CA 0.205 56.549 56.400 -0.093 0.000 0.761 75 E CB 1.763 31.456 29.700 -0.012 0.000 1.133 75 E HN 1.137 nan 8.360 nan 0.000 0.409 76 G N 1.965 110.789 108.800 0.040 0.000 2.663 76 G HA2 0.043 3.980 3.960 -0.038 0.000 0.686 76 G HA3 0.043 3.980 3.960 -0.038 0.000 0.686 76 G C 0.058 174.993 174.900 0.058 0.000 1.246 76 G CA -0.628 44.518 45.100 0.078 0.000 0.795 76 G HN 0.780 nan 8.290 nan 0.000 0.627 77 G N -1.130 107.712 108.800 0.069 0.000 2.557 77 G HA2 0.687 4.624 3.960 -0.038 0.000 0.292 77 G HA3 0.687 4.624 3.960 -0.038 0.000 0.292 77 G C -0.113 174.823 174.900 0.059 0.000 1.237 77 G CA -0.926 44.210 45.100 0.060 0.000 0.978 77 G HN 1.075 nan 8.290 nan 0.000 0.498 78 L N 1.744 122.996 121.223 0.048 0.000 2.316 78 L HA 0.331 4.648 4.340 -0.038 0.000 0.280 78 L C -2.135 174.754 176.870 0.032 0.000 1.006 78 L CA -1.875 52.992 54.840 0.045 0.000 0.836 78 L CB 2.523 44.603 42.059 0.036 0.000 1.221 78 L HN 0.325 nan 8.230 nan 0.000 0.418 79 P HA 0.103 nan 4.420 nan 0.000 0.282 79 P C 0.410 177.693 177.300 -0.028 0.000 1.274 79 P CA -0.251 62.859 63.100 0.016 0.000 0.770 79 P CB 1.220 32.971 31.700 0.086 0.000 0.867 80 T N 0.584 115.086 114.554 -0.086 0.000 3.023 80 T HA 0.167 4.494 4.350 -0.038 0.000 0.253 80 T C 0.961 175.553 174.700 -0.180 0.000 1.038 80 T CA -0.200 61.842 62.100 -0.096 0.000 0.962 80 T CB -0.175 68.654 68.868 -0.064 0.000 1.018 80 T HN 0.253 nan 8.240 nan 0.000 0.521 81 I N 2.403 122.772 120.570 -0.335 0.000 2.892 81 I HA 0.084 4.231 4.170 -0.038 0.000 0.287 81 I C -0.383 175.467 176.117 -0.445 0.000 1.205 81 I CA 0.517 61.522 61.300 -0.491 0.000 1.409 81 I CB 0.226 37.700 38.000 -0.877 0.000 1.367 81 I HN 0.229 nan 8.210 nan 0.000 0.597 82 D N 5.399 125.628 120.400 -0.284 0.000 2.689 82 D HA -0.179 4.438 4.640 -0.038 0.000 0.237 82 D C 0.678 176.955 176.300 -0.039 0.000 1.148 82 D CA 1.463 55.400 54.000 -0.106 0.000 0.656 82 D CB -1.479 39.330 40.800 0.014 0.000 1.050 82 D HN 1.098 nan 8.370 nan 0.000 0.426 83 G N -1.129 107.640 108.800 -0.052 0.000 2.249 83 G HA2 0.046 3.984 3.960 -0.038 0.000 0.273 83 G HA3 0.046 3.984 3.960 -0.038 0.000 0.273 83 G C 1.252 176.155 174.900 0.006 0.000 1.036 83 G CA 0.973 46.065 45.100 -0.013 0.000 0.824 83 G HN 1.671 nan 8.290 nan 0.000 0.504 84 G N -1.553 107.235 108.800 -0.020 0.000 2.162 84 G HA2 -0.337 3.600 3.960 -0.038 0.000 0.260 84 G HA3 -0.337 3.600 3.960 -0.038 0.000 0.260 84 G C 0.914 175.868 174.900 0.090 0.000 0.976 84 G CA 1.258 46.371 45.100 0.021 0.000 0.655 84 G HN 0.951 nan 8.290 nan 0.000 0.533 85 Q N -1.474 118.405 119.800 0.132 0.000 2.435 85 Q HA 0.051 4.368 4.340 -0.038 0.000 0.207 85 Q C 1.729 177.934 176.000 0.343 0.000 0.956 85 Q CA 0.804 56.734 55.803 0.211 0.000 0.917 85 Q CB -0.028 28.831 28.738 0.202 0.000 0.997 85 Q HN 0.737 nan 8.270 nan 0.000 0.497 86 W N 0.378 121.686 121.300 0.014 0.000 3.077 86 W HA 0.206 4.836 4.660 -0.049 0.000 0.245 86 W C 0.655 177.184 176.519 0.017 0.000 1.316 86 W CA 0.184 57.536 57.345 0.011 0.000 1.537 86 W CB 0.121 29.586 29.460 0.007 0.000 1.131 86 W HN -0.098 nan 8.180 nan 0.000 0.695 87 G N 0.582 109.520 108.800 0.229 0.000 2.782 87 G HA2 0.574 4.511 3.960 -0.038 0.000 0.280 87 G HA3 0.574 4.511 3.960 -0.038 0.000 0.280 87 G C -0.947 174.028 174.900 0.125 0.000 1.526 87 G CA -0.631 44.559 45.100 0.152 0.000 1.083 87 G HN -0.215 nan 8.290 nan 0.000 0.552 88 M N 1.865 121.527 119.600 0.103 0.000 2.518 88 M HA 0.561 5.018 4.480 -0.038 0.000 0.300 88 M C -1.085 175.268 176.300 0.088 0.000 1.175 88 M CA -1.003 54.352 55.300 0.092 0.000 0.890 88 M CB 2.767 35.405 32.600 0.063 0.000 1.710 88 M HN 0.160 nan 8.290 nan 0.000 0.453 89 V N 1.333 121.310 119.914 0.106 0.000 2.638 89 V HA 0.613 4.710 4.120 -0.038 0.000 0.306 89 V C 0.501 176.661 176.094 0.111 0.000 1.052 89 V CA -0.275 62.093 62.300 0.114 0.000 0.885 89 V CB 1.641 33.559 31.823 0.159 0.000 0.999 89 V HN 1.118 nan 8.190 nan 0.000 0.424 90 A N 3.408 126.271 122.820 0.071 0.000 2.826 90 A HA 0.017 4.314 4.320 -0.038 0.000 0.274 90 A C 1.757 179.262 177.584 -0.131 0.000 1.443 90 A CA 1.589 53.651 52.037 0.041 0.000 0.833 90 A CB -1.575 17.513 19.000 0.145 0.000 1.023 90 A HN 2.810 nan 8.150 nan 0.000 0.600 91 G N -2.808 105.901 108.800 -0.152 0.000 2.157 91 G HA2 -0.208 3.729 3.960 -0.038 0.000 0.248 91 G HA3 -0.208 3.729 3.960 -0.038 0.000 0.248 91 G C -0.151 174.507 174.900 -0.404 0.000 0.979 91 G CA 0.637 45.565 45.100 -0.286 0.000 0.650 91 G HN 1.676 nan 8.290 nan 0.000 0.529 92 H N 0.130 119.222 119.070 0.037 0.000 2.495 92 H HA 0.408 4.940 4.556 -0.039 0.000 0.348 92 H C -2.623 172.733 175.328 0.048 0.000 1.113 92 H CA -2.069 54.001 56.048 0.036 0.000 1.195 92 H CB 1.881 31.660 29.762 0.027 0.000 1.521 92 H HN 0.016 nan 8.280 nan 0.000 0.509 93 P HA 0.009 nan 4.420 nan 0.000 0.262 93 P C 1.011 178.381 177.300 0.118 0.000 1.182 93 P CA 0.253 63.425 63.100 0.121 0.000 0.761 93 P CB 0.633 32.391 31.700 0.096 0.000 0.795 94 M N 3.218 122.884 119.600 0.110 0.000 2.108 94 M HA -0.232 4.225 4.480 -0.038 0.000 0.257 94 M C 1.939 178.285 176.300 0.077 0.000 1.071 94 M CA 2.048 57.410 55.300 0.102 0.000 1.093 94 M CB -0.670 31.993 32.600 0.106 0.000 1.345 94 M HN 0.401 nan 8.290 nan 0.000 0.403 95 I N 0.056 120.665 120.570 0.064 0.000 2.286 95 I HA -0.311 3.836 4.170 -0.038 0.000 0.248 95 I C 2.450 178.590 176.117 0.038 0.000 1.115 95 I CA 1.655 62.982 61.300 0.045 0.000 1.392 95 I CB -0.167 37.852 38.000 0.031 0.000 1.065 95 I HN 0.377 nan 8.210 nan 0.000 0.418 96 E N -0.141 120.086 120.200 0.044 0.000 2.051 96 E HA -0.235 4.092 4.350 -0.038 0.000 0.192 96 E C 1.969 178.575 176.600 0.010 0.000 0.991 96 E CA 2.051 58.468 56.400 0.028 0.000 0.799 96 E CB -0.109 29.615 29.700 0.041 0.000 0.748 96 E HN 0.466 nan 8.360 nan 0.000 0.449 97 T N 0.155 114.721 114.554 0.019 0.000 2.788 97 T HA -0.108 4.219 4.350 -0.038 0.000 0.268 97 T C 1.860 176.565 174.700 0.008 0.000 1.044 97 T CA 1.694 63.791 62.100 -0.005 0.000 1.139 97 T CB -0.383 68.494 68.868 0.015 0.000 0.867 97 T HN 0.239 nan 8.240 nan 0.000 0.454 98 T N 1.542 116.115 114.554 0.032 0.000 2.812 98 T HA -0.011 4.316 4.350 -0.038 0.000 0.264 98 T C 1.948 176.668 174.700 0.033 0.000 1.042 98 T CA 0.986 63.110 62.100 0.039 0.000 1.140 98 T CB -0.131 68.765 68.868 0.046 0.000 0.870 98 T HN 0.354 nan 8.240 nan 0.000 0.445 99 K N 1.102 121.517 120.400 0.025 0.000 2.020 99 K HA -0.235 4.062 4.320 -0.038 0.000 0.212 99 K C 2.338 178.951 176.600 0.021 0.000 1.050 99 K CA 1.749 58.048 56.287 0.020 0.000 0.929 99 K CB -0.083 32.425 32.500 0.014 0.000 0.714 99 K HN 0.071 nan 8.250 nan 0.000 0.443 100 K N 0.244 120.651 120.400 0.012 0.000 2.026 100 K HA -0.073 4.224 4.320 -0.038 0.000 0.208 100 K C 1.781 178.406 176.600 0.042 0.000 1.048 100 K CA 1.589 57.882 56.287 0.010 0.000 0.929 100 K CB -0.423 32.064 32.500 -0.022 0.000 0.713 100 K HN 0.240 nan 8.250 nan 0.000 0.439 101 A N 0.594 123.438 122.820 0.041 0.000 1.902 101 A HA -0.065 4.232 4.320 -0.038 0.000 0.217 101 A C 2.372 180.085 177.584 0.216 0.000 1.181 101 A CA 2.013 54.115 52.037 0.108 0.000 0.623 101 A CB -1.083 17.945 19.000 0.047 0.000 0.818 101 A HN 0.458 nan 8.150 nan 0.000 0.443 102 A N -0.170 122.717 122.820 0.111 0.000 1.972 102 A HA 0.182 4.479 4.320 -0.038 0.000 0.219 102 A C 2.473 180.077 177.584 0.034 0.000 1.169 102 A CA 1.922 54.001 52.037 0.069 0.000 0.635 102 A CB -0.969 18.053 19.000 0.037 0.000 0.810 102 A HN 1.060 nan 8.150 nan 0.000 0.446 103 A N -0.241 122.604 122.820 0.042 0.000 1.873 103 A HA -0.187 4.110 4.320 -0.038 0.000 0.218 103 A C 1.892 179.466 177.584 -0.017 0.000 1.193 103 A CA 1.959 54.004 52.037 0.013 0.000 0.629 103 A CB -0.268 18.744 19.000 0.022 0.000 0.826 103 A HN 0.320 nan 8.150 nan 0.000 0.447 104 K N -0.458 119.943 120.400 0.001 0.000 2.358 104 K HA 0.396 4.693 4.320 -0.038 0.000 0.197 104 K C 0.510 176.884 176.600 -0.377 0.000 1.025 104 K CA 0.506 56.736 56.287 -0.095 0.000 1.104 104 K CB -0.357 32.144 32.500 0.001 0.000 0.855 104 K HN 0.432 nan 8.250 nan 0.000 0.531 105 A N 1.804 124.381 122.820 -0.406 0.000 2.546 105 A HA -0.006 4.291 4.320 -0.038 0.000 0.243 105 A C 1.106 178.388 177.584 -0.505 0.000 1.063 105 A CA 0.206 51.840 52.037 -0.672 0.000 0.757 105 A CB 0.282 19.142 19.000 -0.234 0.000 0.991 105 A HN 0.173 nan 8.150 nan 0.000 0.503 106 K N 1.388 121.384 120.400 -0.673 0.000 2.209 106 K HA 0.007 4.304 4.320 -0.038 0.000 0.204 106 K C 0.905 177.305 176.600 -0.332 0.000 1.048 106 K CA 1.208 57.145 56.287 -0.584 0.000 0.940 106 K CB 0.003 31.858 32.500 -1.074 0.000 0.729 106 K HN 0.909 nan 8.250 nan 0.000 0.451 107 G N 0.290 108.955 108.800 -0.225 0.000 2.616 107 G HA2 0.476 4.413 3.960 -0.038 0.000 0.294 107 G HA3 0.476 4.413 3.960 -0.038 0.000 0.294 107 G C -1.678 173.267 174.900 0.075 0.000 1.489 107 G CA -0.870 44.250 45.100 0.034 0.000 0.836 107 G HN 0.004 nan 8.290 nan 0.000 0.527 108 I N 1.307 121.911 120.570 0.057 0.000 2.410 108 I HA 0.427 4.574 4.170 -0.038 0.000 0.286 108 I C -0.490 175.646 176.117 0.032 0.000 1.009 108 I CA -0.643 60.684 61.300 0.044 0.000 1.111 108 I CB 2.017 40.026 38.000 0.014 0.000 1.262 108 I HN 0.225 nan 8.210 nan 0.000 0.443 109 I N 5.458 126.045 120.570 0.028 0.000 2.339 109 I HA 0.280 4.427 4.170 -0.038 0.000 0.290 109 I C -0.452 175.638 176.117 -0.045 0.000 0.994 109 I CA -0.406 60.901 61.300 0.011 0.000 1.191 109 I CB 1.392 39.422 38.000 0.049 0.000 1.343 109 I HN 0.568 nan 8.210 nan 0.000 0.458 110 C N 7.335 126.593 119.300 -0.070 0.000 2.256 110 C HA 0.358 4.795 4.460 -0.038 0.000 0.333 110 C C 0.605 175.514 174.990 -0.136 0.000 1.183 110 C CA -0.697 58.244 59.018 -0.128 0.000 1.692 110 C CB -0.760 26.888 27.740 -0.152 0.000 2.274 110 C HN 0.593 nan 8.230 nan 0.000 0.509 111 I N 4.717 125.159 120.570 -0.213 0.000 2.379 111 I HA 0.541 4.688 4.170 -0.038 0.000 0.290 111 I C 0.646 176.662 176.117 -0.168 0.000 1.063 111 I CA 1.512 62.655 61.300 -0.262 0.000 1.351 111 I CB -0.093 37.478 38.000 -0.715 0.000 1.410 111 I HN 0.935 nan 8.210 nan 0.000 0.505 112 G N 3.975 112.722 108.800 -0.089 0.000 2.619 112 G HA2 -0.203 3.734 3.960 -0.038 0.000 0.686 112 G HA3 -0.203 3.734 3.960 -0.038 0.000 0.686 112 G C 0.156 175.048 174.900 -0.013 0.000 1.256 112 G CA -0.236 44.858 45.100 -0.010 0.000 0.826 112 G HN 0.582 nan 8.290 nan 0.000 0.619 113 T N 0.113 114.729 114.554 0.105 0.000 2.833 113 T HA -0.151 4.176 4.350 -0.038 0.000 0.269 113 T C 2.545 177.361 174.700 0.194 0.000 1.054 113 T CA 2.208 64.429 62.100 0.201 0.000 1.135 113 T CB -0.338 68.787 68.868 0.429 0.000 0.869 113 T HN 0.710 nan 8.240 nan 0.000 0.466 114 C N 1.909 121.320 119.300 0.186 0.000 2.436 114 C HA -0.101 4.336 4.460 -0.038 0.000 0.277 114 C C 3.262 178.290 174.990 0.063 0.000 1.241 114 C CA 1.339 60.450 59.018 0.155 0.000 1.721 114 C CB -1.225 26.600 27.740 0.141 0.000 2.043 114 C HN 0.746 nan 8.230 nan 0.000 0.472 115 S N 1.677 117.373 115.700 -0.005 0.000 2.371 115 S HA -0.018 4.429 4.470 -0.038 0.000 0.224 115 S C 2.032 176.554 174.600 -0.129 0.000 1.029 115 S CA 1.228 59.396 58.200 -0.053 0.000 0.978 115 S CB -0.695 62.457 63.200 -0.080 0.000 0.833 115 S HN 0.615 nan 8.310 nan 0.000 0.466 116 A N 0.769 123.424 122.820 -0.276 0.000 1.883 116 A HA -0.002 4.296 4.320 -0.038 0.000 0.217 116 A C 1.678 178.951 177.584 -0.517 0.000 1.186 116 A CA 1.632 53.292 52.037 -0.628 0.000 0.624 116 A CB -0.669 17.588 19.000 -1.238 0.000 0.822 116 A HN 0.704 nan 8.150 nan 0.000 0.444 117 Y N -3.690 116.652 120.300 0.070 0.000 2.590 117 Y HA 0.433 4.958 4.550 -0.041 0.000 0.263 117 Y C 1.651 177.609 175.900 0.096 0.000 1.069 117 Y CA -0.204 57.945 58.100 0.082 0.000 1.242 117 Y CB 0.396 38.920 38.460 0.107 0.000 1.357 117 Y HN 0.476 nan 8.280 nan 0.000 0.556 118 G N -0.500 108.422 108.800 0.203 0.000 2.491 118 G HA2 0.109 4.047 3.960 -0.038 0.000 0.203 118 G HA3 0.109 4.047 3.960 -0.038 0.000 0.203 118 G C 0.941 175.945 174.900 0.174 0.000 1.052 118 G CA 0.140 45.335 45.100 0.158 0.000 0.675 118 G HN 1.104 nan 8.290 nan 0.000 0.504 119 G N -1.155 107.816 108.800 0.286 0.000 2.598 119 G HA2 0.027 3.964 3.960 -0.038 0.000 0.244 119 G HA3 0.027 3.964 3.960 -0.038 0.000 0.244 119 G C 1.271 176.265 174.900 0.157 0.000 1.302 119 G CA 1.750 47.075 45.100 0.374 0.000 0.903 119 G HN 1.725 nan 8.290 nan 0.000 0.575 120 V N 1.577 121.438 119.914 -0.088 0.000 2.332 120 V HA -0.191 3.906 4.120 -0.038 0.000 0.248 120 V C 3.013 178.830 176.094 -0.462 0.000 1.055 120 V CA 3.356 65.136 62.300 -0.867 0.000 1.038 120 V CB -0.547 30.735 31.823 -0.901 0.000 0.651 120 V HN 0.921 nan 8.190 nan 0.000 0.450 121 Q N 0.169 119.852 119.800 -0.196 0.000 2.364 121 Q HA -0.251 4.066 4.340 -0.038 0.000 0.207 121 Q C 2.010 177.972 176.000 -0.063 0.000 0.970 121 Q CA 1.885 57.626 55.803 -0.102 0.000 0.888 121 Q CB -0.521 28.204 28.738 -0.022 0.000 0.951 121 Q HN 0.690 nan 8.270 nan 0.000 0.469 122 K N 0.722 121.095 120.400 -0.045 0.000 2.361 122 K HA 0.198 4.496 4.320 -0.038 0.000 0.196 122 K C 0.387 176.977 176.600 -0.017 0.000 1.039 122 K CA 0.433 56.718 56.287 -0.003 0.000 1.001 122 K CB 0.195 32.728 32.500 0.056 0.000 0.795 122 K HN 0.212 nan 8.250 nan 0.000 0.495 123 A N 2.162 124.937 122.820 -0.076 0.000 2.520 123 A HA 0.033 4.330 4.320 -0.038 0.000 0.235 123 A C -0.537 177.021 177.584 -0.044 0.000 1.065 123 A CA 0.095 52.100 52.037 -0.054 0.000 0.764 123 A CB 0.093 19.012 19.000 -0.136 0.000 1.002 123 A HN 0.317 nan 8.150 nan 0.000 0.502 124 K N 1.962 122.351 120.400 -0.019 0.000 2.485 124 K HA 0.147 4.444 4.320 -0.038 0.000 0.277 124 K C -1.622 174.964 176.600 -0.023 0.000 0.990 124 K CA -0.467 55.810 56.287 -0.016 0.000 0.994 124 K CB 0.306 32.800 32.500 -0.010 0.000 0.906 124 K HN 0.570 nan 8.250 nan 0.000 0.488 125 P HA 0.010 nan 4.420 nan 0.000 0.249 125 P C -0.843 176.451 177.300 -0.010 0.000 1.544 125 P CA -0.118 62.977 63.100 -0.008 0.000 0.932 125 P CB -0.016 31.683 31.700 -0.001 0.000 1.524 126 N N 1.728 120.419 118.700 -0.015 0.000 2.669 126 N HA -0.134 4.583 4.740 -0.038 0.000 0.266 126 N C -1.377 174.124 175.510 -0.015 0.000 1.024 126 N CA 0.390 53.429 53.050 -0.018 0.000 0.766 126 N CB -0.615 37.860 38.487 -0.020 0.000 0.898 126 N HN 0.185 nan 8.380 nan 0.000 0.548 127 P HA -0.121 nan 4.420 nan 0.000 0.218 127 P C 1.119 178.409 177.300 -0.017 0.000 1.148 127 P CA 1.673 64.814 63.100 0.068 0.000 0.822 127 P CB -0.208 31.599 31.700 0.178 0.000 0.784 128 S N -1.941 113.762 115.700 0.005 0.000 2.593 128 S HA 0.032 4.480 4.470 -0.038 0.000 0.217 128 S C 0.780 175.245 174.600 -0.225 0.000 0.966 128 S CA -0.256 57.860 58.200 -0.140 0.000 0.914 128 S CB -0.957 62.328 63.200 0.143 0.000 0.776 128 S HN 0.132 nan 8.310 nan 0.000 0.523 129 Q N 0.467 120.173 119.800 -0.156 0.000 2.452 129 Q HA -0.174 4.143 4.340 -0.038 0.000 0.318 129 Q C 0.133 176.088 176.000 -0.075 0.000 1.386 129 Q CA 0.346 56.076 55.803 -0.121 0.000 0.872 129 Q CB -2.172 26.465 28.738 -0.168 0.000 1.151 129 Q HN 0.825 nan 8.270 nan 0.000 0.417 130 A N 1.112 123.911 122.820 -0.035 0.000 2.371 130 A HA 0.590 4.887 4.320 -0.038 0.000 0.257 130 A C 0.192 177.783 177.584 0.012 0.000 1.089 130 A CA 0.184 52.219 52.037 -0.002 0.000 0.794 130 A CB 0.744 19.754 19.000 0.018 0.000 1.029 130 A HN 0.300 nan 8.150 nan 0.000 0.488 131 K N 0.504 120.919 120.400 0.025 0.000 2.477 131 K HA 0.533 4.830 4.320 -0.038 0.000 0.255 131 K C 0.305 176.935 176.600 0.050 0.000 0.952 131 K CA -0.491 55.819 56.287 0.037 0.000 0.826 131 K CB 2.157 34.671 32.500 0.023 0.000 1.331 131 K HN 0.884 nan 8.250 nan 0.000 0.437 132 G N 0.187 109.027 108.800 0.067 0.000 2.664 132 G HA2 0.108 4.045 3.960 -0.038 0.000 0.242 132 G HA3 0.108 4.045 3.960 -0.038 0.000 0.242 132 G C 0.990 175.906 174.900 0.026 0.000 1.225 132 G CA -0.549 44.582 45.100 0.052 0.000 0.849 132 G HN 0.306 nan 8.290 nan 0.000 0.581 133 V N 1.209 121.124 119.914 0.001 0.000 2.270 133 V HA -0.219 3.879 4.120 -0.038 0.000 0.245 133 V C 3.264 179.360 176.094 0.004 0.000 1.043 133 V CA 2.684 64.984 62.300 -0.001 0.000 1.014 133 V CB -0.797 31.015 31.823 -0.018 0.000 0.645 133 V HN 0.935 nan 8.190 nan 0.000 0.447 134 S N -0.244 115.456 115.700 0.000 0.000 2.365 134 S HA -0.338 4.110 4.470 -0.038 0.000 0.225 134 S C 1.953 176.565 174.600 0.021 0.000 1.039 134 S CA 2.055 60.261 58.200 0.010 0.000 1.033 134 S CB -0.637 62.573 63.200 0.016 0.000 0.887 134 S HN 0.696 nan 8.310 nan 0.000 0.447 135 E N 1.687 121.906 120.200 0.032 0.000 2.051 135 E HA -0.142 4.185 4.350 -0.038 0.000 0.192 135 E C 2.355 178.967 176.600 0.020 0.000 0.991 135 E CA 1.140 57.558 56.400 0.031 0.000 0.799 135 E CB -0.467 29.258 29.700 0.042 0.000 0.748 135 E HN 0.656 nan 8.360 nan 0.000 0.449 136 A N 0.955 123.786 122.820 0.019 0.000 1.877 136 A HA -0.155 4.142 4.320 -0.038 0.000 0.216 136 A C 2.169 179.760 177.584 0.011 0.000 1.186 136 A CA 1.407 53.452 52.037 0.013 0.000 0.620 136 A CB -0.494 18.515 19.000 0.016 0.000 0.822 136 A HN 0.286 nan 8.150 nan 0.000 0.443 137 L N -2.258 118.971 121.223 0.011 0.000 2.463 137 L HA 0.286 4.603 4.340 -0.038 0.000 0.219 137 L C 1.576 178.450 176.870 0.007 0.000 1.088 137 L CA 0.507 55.352 54.840 0.009 0.000 0.849 137 L CB -0.431 41.634 42.059 0.010 0.000 1.012 137 L HN 0.570 nan 8.230 nan 0.000 0.468 138 G N 1.658 110.463 108.800 0.008 0.000 2.171 138 G HA2 -0.193 3.744 3.960 -0.038 0.000 0.238 138 G HA3 -0.193 3.744 3.960 -0.038 0.000 0.238 138 G C -0.016 174.886 174.900 0.004 0.000 1.039 138 G CA 0.165 45.269 45.100 0.006 0.000 0.759 138 G HN 0.276 nan 8.290 nan 0.000 0.501 139 V N -3.756 116.160 119.914 0.003 0.000 3.040 139 V HA 0.820 4.917 4.120 -0.038 0.000 0.312 139 V C 0.389 176.483 176.094 -0.000 0.000 1.115 139 V CA -1.570 60.730 62.300 -0.001 0.000 0.998 139 V CB 1.930 33.750 31.823 -0.005 0.000 1.042 139 V HN 0.422 nan 8.190 nan 0.000 0.433 140 K N 1.883 122.282 120.400 -0.002 0.000 2.368 140 K HA 0.494 4.791 4.320 -0.038 0.000 0.282 140 K C 0.068 176.665 176.600 -0.006 0.000 1.035 140 K CA 0.326 56.612 56.287 -0.001 0.000 0.973 140 K CB 0.680 33.179 32.500 -0.001 0.000 0.957 140 K HN 1.164 nan 8.250 nan 0.000 0.474 141 T N 1.074 115.622 114.554 -0.011 0.000 2.908 141 T HA 0.452 4.779 4.350 -0.038 0.000 0.290 141 T C 0.181 174.866 174.700 -0.025 0.000 1.034 141 T CA -0.950 61.138 62.100 -0.020 0.000 1.010 141 T CB 0.858 69.703 68.868 -0.039 0.000 1.068 141 T HN 0.434 nan 8.240 nan 0.000 0.481 142 I N 3.249 123.808 120.570 -0.018 0.000 2.322 142 I HA 0.227 4.374 4.170 -0.038 0.000 0.292 142 I C -0.023 176.067 176.117 -0.044 0.000 1.060 142 I CA -0.684 60.606 61.300 -0.017 0.000 1.309 142 I CB 0.229 38.234 38.000 0.009 0.000 1.415 142 I HN 0.526 nan 8.210 nan 0.000 0.492 143 N N 7.977 126.627 118.700 -0.083 0.000 2.426 143 N HA 0.358 5.075 4.740 -0.038 0.000 0.275 143 N C -0.461 174.955 175.510 -0.158 0.000 1.019 143 N CA -0.375 52.572 53.050 -0.172 0.000 0.941 143 N CB 2.050 40.371 38.487 -0.277 0.000 1.123 143 N HN 0.382 nan 8.380 nan 0.000 0.486 144 I N 3.935 124.442 120.570 -0.106 0.000 2.620 144 I HA 0.268 4.415 4.170 -0.038 0.000 0.280 144 I C -2.185 173.917 176.117 -0.026 0.000 1.143 144 I CA -2.046 59.257 61.300 0.005 0.000 1.163 144 I CB 0.132 38.241 38.000 0.181 0.000 1.461 144 I HN 0.144 nan 8.210 nan 0.000 0.530 145 P HA 0.585 nan 4.420 nan 0.000 0.293 145 P C 0.104 177.498 177.300 0.157 0.000 1.304 145 P CA 0.013 63.102 63.100 -0.019 0.000 0.767 145 P CB 1.822 33.544 31.700 0.036 0.000 1.247 146 G N -2.194 106.686 108.800 0.132 0.000 2.428 146 G HA2 0.030 3.967 3.960 -0.038 0.000 0.681 146 G HA3 0.030 3.967 3.960 -0.038 0.000 0.681 146 G C -1.494 173.453 174.900 0.079 0.000 1.340 146 G CA -0.481 44.684 45.100 0.107 0.000 0.915 146 G HN 0.696 nan 8.290 nan 0.000 0.645 147 C N 3.711 123.023 119.300 0.019 0.000 3.335 147 C HA 0.693 5.130 4.460 -0.038 0.000 0.217 147 C C -1.359 173.661 174.990 0.050 0.000 1.330 147 C CA -0.858 58.220 59.018 0.100 0.000 1.470 147 C CB -0.902 26.963 27.740 0.208 0.000 1.806 147 C HN 0.816 nan 8.230 nan 0.000 0.468 148 P HA 0.558 nan 4.420 nan 0.000 0.283 148 P C -2.864 174.516 177.300 0.133 0.000 1.278 148 P CA -1.430 61.723 63.100 0.088 0.000 0.834 148 P CB 0.583 32.331 31.700 0.080 0.000 1.150 149 P HA 0.022 nan 4.420 nan 0.000 0.272 149 P C -0.093 177.348 177.300 0.235 0.000 1.240 149 P CA -0.206 63.019 63.100 0.208 0.000 0.791 149 P CB 0.449 32.249 31.700 0.168 0.000 0.978 150 N N 1.883 120.690 118.700 0.179 0.000 2.513 150 N HA 0.031 4.748 4.740 -0.038 0.000 0.268 150 N C -1.241 174.269 175.510 0.001 0.000 1.180 150 N CA -1.489 51.581 53.050 0.033 0.000 0.948 150 N CB 0.495 38.782 38.487 -0.334 0.000 1.083 150 N HN 0.241 nan 8.380 nan 0.000 0.455 151 P HA -0.128 nan 4.420 nan 0.000 0.219 151 P C 1.599 178.874 177.300 -0.042 0.000 1.146 151 P CA 1.049 64.192 63.100 0.072 0.000 0.808 151 P CB 0.360 32.099 31.700 0.066 0.000 0.779 152 I N 0.044 120.517 120.570 -0.162 0.000 2.208 152 I HA -0.279 3.868 4.170 -0.038 0.000 0.245 152 I C 2.097 177.903 176.117 -0.518 0.000 1.097 152 I CA 1.574 62.716 61.300 -0.263 0.000 1.363 152 I CB -0.710 37.130 38.000 -0.268 0.000 1.051 152 I HN -0.041 nan 8.210 nan 0.000 0.413 153 N N 0.549 118.861 118.700 -0.648 0.000 2.171 153 N HA -0.175 4.542 4.740 -0.038 0.000 0.184 153 N C 1.666 176.845 175.510 -0.552 0.000 1.021 153 N CA 1.204 53.560 53.050 -1.156 0.000 0.854 153 N CB -0.559 37.546 38.487 -0.637 0.000 0.994 153 N HN 0.288 nan 8.380 nan 0.000 0.426 154 F N 1.736 121.511 119.950 -0.292 0.000 2.074 154 F HA -0.045 4.462 4.527 -0.034 0.000 0.293 154 F C 2.058 177.800 175.800 -0.097 0.000 1.116 154 F CA 0.896 58.817 58.000 -0.131 0.000 1.212 154 F CB -0.589 38.376 39.000 -0.058 0.000 0.998 154 F HN -0.217 nan 8.300 nan 0.000 0.471 155 V N 0.907 120.672 119.914 -0.249 0.000 2.407 155 V HA -0.226 3.871 4.120 -0.038 0.000 0.248 155 V C 2.774 178.740 176.094 -0.213 0.000 1.055 155 V CA 1.834 63.953 62.300 -0.300 0.000 1.049 155 V CB -1.818 29.949 31.823 -0.094 0.000 0.662 155 V HN 0.588 nan 8.190 nan 0.000 0.455 156 G N -0.143 108.560 108.800 -0.162 0.000 2.446 156 G HA2 -0.258 3.679 3.960 -0.038 0.000 0.217 156 G HA3 -0.258 3.679 3.960 -0.038 0.000 0.217 156 G C 1.788 176.780 174.900 0.155 0.000 1.168 156 G CA 1.216 46.346 45.100 0.049 0.000 0.771 156 G HN 0.616 nan 8.290 nan 0.000 0.551 157 A N 0.019 122.893 122.820 0.090 0.000 1.877 157 A HA 0.047 4.344 4.320 -0.038 0.000 0.216 157 A C 2.641 180.193 177.584 -0.053 0.000 1.186 157 A CA 1.991 54.091 52.037 0.105 0.000 0.620 157 A CB -0.830 18.220 19.000 0.083 0.000 0.822 157 A HN 0.286 nan 8.150 nan 0.000 0.443 158 V N -0.288 119.462 119.914 -0.273 0.000 2.252 158 V HA -0.283 3.814 4.120 -0.038 0.000 0.249 158 V C 2.602 178.567 176.094 -0.215 0.000 1.056 158 V CA 2.238 64.334 62.300 -0.340 0.000 1.022 158 V CB -0.899 30.591 31.823 -0.553 0.000 0.641 158 V HN 0.381 nan 8.190 nan 0.000 0.445 159 V N -0.401 119.425 119.914 -0.147 0.000 2.332 159 V HA -0.306 3.791 4.120 -0.038 0.000 0.248 159 V C 2.443 178.504 176.094 -0.057 0.000 1.055 159 V CA 2.383 64.627 62.300 -0.094 0.000 1.038 159 V CB -0.959 30.830 31.823 -0.056 0.000 0.651 159 V HN 0.672 nan 8.190 nan 0.000 0.450 160 H N 0.098 119.126 119.070 -0.071 0.000 2.290 160 H HA -0.143 4.390 4.556 -0.038 0.000 0.298 160 H C 2.344 177.626 175.328 -0.077 0.000 1.087 160 H CA 2.303 58.322 56.048 -0.049 0.000 1.291 160 H CB -0.119 29.637 29.762 -0.010 0.000 1.369 160 H HN 0.258 nan 8.280 nan 0.000 0.492 161 V N 1.343 121.306 119.914 0.082 0.000 2.332 161 V HA -0.269 3.828 4.120 -0.038 0.000 0.248 161 V C 2.982 178.988 176.094 -0.145 0.000 1.055 161 V CA 1.750 64.043 62.300 -0.013 0.000 1.038 161 V CB -0.568 31.190 31.823 -0.109 0.000 0.651 161 V HN 0.314 nan 8.190 nan 0.000 0.450 162 L N 0.124 121.194 121.223 -0.256 0.000 2.179 162 L HA -0.075 4.242 4.340 -0.038 0.000 0.208 162 L C 2.544 179.347 176.870 -0.112 0.000 1.096 162 L CA 1.872 56.559 54.840 -0.255 0.000 0.779 162 L CB -0.752 41.145 42.059 -0.270 0.000 0.922 162 L HN 0.580 nan 8.230 nan 0.000 0.443 163 T N -4.590 109.891 114.554 -0.122 0.000 3.015 163 T HA 0.093 4.420 4.350 -0.038 0.000 0.250 163 T C 1.677 176.290 174.700 -0.144 0.000 1.057 163 T CA 0.107 62.140 62.100 -0.113 0.000 1.066 163 T CB 0.388 69.185 68.868 -0.118 0.000 0.959 163 T HN 0.149 nan 8.240 nan 0.000 0.488 164 K N -0.148 120.124 120.400 -0.213 0.000 2.493 164 K HA 0.544 4.841 4.320 -0.038 0.000 0.201 164 K C 0.861 177.401 176.600 -0.100 0.000 1.355 164 K CA 0.326 56.451 56.287 -0.269 0.000 0.953 164 K CB 1.518 33.604 32.500 -0.689 0.000 1.316 164 K HN 0.471 nan 8.250 nan 0.000 0.522 165 G N 1.279 110.083 108.800 0.006 0.000 2.331 165 G HA2 -0.080 3.857 3.960 -0.038 0.000 0.479 165 G HA3 -0.080 3.857 3.960 -0.038 0.000 0.479 165 G C -1.239 173.794 174.900 0.220 0.000 1.262 165 G CA -1.054 44.111 45.100 0.109 0.000 1.029 165 G HN 0.025 nan 8.290 nan 0.000 0.487 166 I N 3.320 123.971 120.570 0.134 0.000 2.517 166 I HA 0.259 4.406 4.170 -0.038 0.000 0.285 166 I C -1.118 175.012 176.117 0.022 0.000 1.106 166 I CA -1.140 60.207 61.300 0.078 0.000 1.402 166 I CB 0.739 38.764 38.000 0.041 0.000 1.399 166 I HN 0.352 nan 8.210 nan 0.000 0.535 167 P HA 0.107 nan 4.420 nan 0.000 0.274 167 P C -0.900 176.293 177.300 -0.179 0.000 1.246 167 P CA -0.469 62.388 63.100 -0.405 0.000 0.795 167 P CB 0.609 31.878 31.700 -0.717 0.000 1.006 168 D N 0.953 121.260 120.400 -0.155 0.000 2.450 168 D HA 0.162 4.779 4.640 -0.038 0.000 0.247 168 D C 0.181 176.430 176.300 -0.084 0.000 1.162 168 D CA 0.522 54.467 54.000 -0.092 0.000 0.879 168 D CB 0.262 41.015 40.800 -0.078 0.000 1.163 168 D HN 0.219 nan 8.370 nan 0.000 0.472 169 L N 2.428 123.618 121.223 -0.056 0.000 2.325 169 L HA 0.255 4.572 4.340 -0.038 0.000 0.278 169 L C 0.724 177.569 176.870 -0.043 0.000 1.023 169 L CA -1.211 53.604 54.840 -0.042 0.000 0.811 169 L CB 1.444 43.485 42.059 -0.030 0.000 1.249 169 L HN 0.336 nan 8.230 nan 0.000 0.431 170 D N 0.564 120.936 120.400 -0.046 0.000 2.414 170 D HA -0.004 4.613 4.640 -0.038 0.000 0.251 170 D C 0.632 176.897 176.300 -0.057 0.000 1.252 170 D CA -0.344 53.614 54.000 -0.072 0.000 0.999 170 D CB 0.638 41.368 40.800 -0.118 0.000 1.093 170 D HN 0.465 nan 8.370 nan 0.000 0.515 171 E N -1.141 119.016 120.200 -0.072 0.000 2.265 171 E HA -0.125 4.202 4.350 -0.038 0.000 0.196 171 E C 0.440 177.024 176.600 -0.026 0.000 0.996 171 E CA 1.088 57.459 56.400 -0.048 0.000 0.832 171 E CB -0.458 29.208 29.700 -0.057 0.000 0.756 171 E HN 0.487 nan 8.360 nan 0.000 0.491 172 N N -0.625 118.060 118.700 -0.025 0.000 2.320 172 N HA 0.223 4.940 4.740 -0.038 0.000 0.237 172 N C 0.247 175.816 175.510 0.100 0.000 1.129 172 N CA 0.306 53.385 53.050 0.049 0.000 0.854 172 N CB 1.280 39.772 38.487 0.009 0.000 1.083 172 N HN 0.166 nan 8.380 nan 0.000 0.504 173 G N 1.095 109.912 108.800 0.027 0.000 2.168 173 G HA2 -0.351 3.587 3.960 -0.038 0.000 0.257 173 G HA3 -0.351 3.587 3.960 -0.038 0.000 0.257 173 G C -0.021 174.863 174.900 -0.027 0.000 0.997 173 G CA -0.093 45.010 45.100 0.005 0.000 0.708 173 G HN 0.340 nan 8.290 nan 0.000 0.520 174 R N 0.496 120.969 120.500 -0.045 0.000 2.312 174 R HA 0.430 4.747 4.340 -0.038 0.000 0.311 174 R C -2.581 173.744 176.300 0.040 0.000 1.004 174 R CA -2.002 54.038 56.100 -0.100 0.000 0.902 174 R CB 1.072 31.214 30.300 -0.263 0.000 1.073 174 R HN 0.051 nan 8.270 nan 0.000 0.457 175 P HA -0.010 nan 4.420 nan 0.000 0.263 175 P C -0.201 177.165 177.300 0.111 0.000 1.195 175 P CA 0.168 63.331 63.100 0.106 0.000 0.762 175 P CB 0.613 32.418 31.700 0.175 0.000 0.799 176 K N 2.349 122.726 120.400 -0.039 0.000 2.148 176 K HA -0.087 4.210 4.320 -0.038 0.000 0.204 176 K C 1.779 178.287 176.600 -0.154 0.000 1.050 176 K CA 1.059 57.313 56.287 -0.055 0.000 0.942 176 K CB -0.410 32.043 32.500 -0.078 0.000 0.724 176 K HN 0.399 nan 8.250 nan 0.000 0.446 177 L N -0.269 120.737 121.223 -0.361 0.000 2.089 177 L HA -0.247 4.070 4.340 -0.038 0.000 0.213 177 L C 1.783 178.282 176.870 -0.619 0.000 1.079 177 L CA 1.577 56.039 54.840 -0.630 0.000 0.758 177 L CB -0.353 41.008 42.059 -1.163 0.000 0.891 177 L HN 0.161 nan 8.230 nan 0.000 0.433 178 F N -3.535 116.360 119.950 -0.092 0.000 2.602 178 F HA 0.084 4.589 4.527 -0.037 0.000 0.284 178 F C 1.320 176.873 175.800 -0.412 0.000 1.111 178 F CA -0.178 57.640 58.000 -0.304 0.000 1.405 178 F CB -0.240 38.491 39.000 -0.449 0.000 1.121 178 F HN -0.142 nan 8.300 nan 0.000 0.603 179 Y N -0.479 119.911 120.300 0.150 0.000 2.636 179 Y HA 0.401 4.928 4.550 -0.039 0.000 0.260 179 Y C 1.999 177.973 175.900 0.124 0.000 1.177 179 Y CA -0.289 57.901 58.100 0.150 0.000 1.209 179 Y CB 0.039 38.582 38.460 0.139 0.000 1.166 179 Y HN 0.035 nan 8.280 nan 0.000 0.531 180 G N -0.182 108.711 108.800 0.156 0.000 2.650 180 G HA2 0.007 3.944 3.960 -0.038 0.000 0.214 180 G HA3 0.007 3.944 3.960 -0.038 0.000 0.214 180 G C 0.320 175.356 174.900 0.227 0.000 1.136 180 G CA 0.173 45.338 45.100 0.108 0.000 0.789 180 G HN 0.290 nan 8.290 nan 0.000 0.536 181 E N -0.548 119.805 120.200 0.254 0.000 2.288 181 E HA 0.463 4.790 4.350 -0.038 0.000 0.268 181 E C -0.716 175.934 176.600 0.083 0.000 0.885 181 E CA -0.825 55.683 56.400 0.179 0.000 0.767 181 E CB 2.324 32.039 29.700 0.025 0.000 1.220 181 E HN -0.035 nan 8.360 nan 0.000 0.427 182 L N 2.529 123.647 121.223 -0.176 0.000 2.453 182 L HA -0.025 4.292 4.340 -0.038 0.000 0.272 182 L C 1.519 178.292 176.870 -0.161 0.000 1.182 182 L CA -0.159 54.468 54.840 -0.356 0.000 0.858 182 L CB 0.484 42.333 42.059 -0.351 0.000 1.120 182 L HN 0.567 nan 8.230 nan 0.000 0.474 183 V N 2.025 121.868 119.914 -0.118 0.000 2.282 183 V HA -0.358 3.739 4.120 -0.038 0.000 0.249 183 V C 2.268 178.346 176.094 -0.027 0.000 1.057 183 V CA 2.405 64.664 62.300 -0.069 0.000 1.032 183 V CB -0.830 31.023 31.823 0.050 0.000 0.645 183 V HN 0.961 nan 8.190 nan 0.000 0.447 184 H N 0.577 119.586 119.070 -0.101 0.000 2.353 184 H HA -0.183 4.350 4.556 -0.038 0.000 0.298 184 H C 1.936 177.177 175.328 -0.145 0.000 1.103 184 H CA 2.122 58.095 56.048 -0.125 0.000 1.293 184 H CB -0.295 29.329 29.762 -0.231 0.000 1.372 184 H HN 0.419 nan 8.280 nan 0.000 0.501 185 D N -0.373 119.894 120.400 -0.221 0.000 2.310 185 D HA -0.093 4.524 4.640 -0.038 0.000 0.212 185 D C 0.677 176.857 176.300 -0.200 0.000 0.965 185 D CA 0.733 54.588 54.000 -0.242 0.000 0.879 185 D CB -0.089 40.630 40.800 -0.136 0.000 0.921 185 D HN 0.500 nan 8.370 nan 0.000 0.510 186 N N -0.295 118.298 118.700 -0.179 0.000 2.204 186 N HA 0.014 4.731 4.740 -0.038 0.000 0.219 186 N C -0.375 175.056 175.510 -0.131 0.000 1.151 186 N CA -0.161 52.791 53.050 -0.163 0.000 0.867 186 N CB 0.643 39.014 38.487 -0.193 0.000 1.043 186 N HN 0.050 nan 8.380 nan 0.000 0.516 187 C N 2.461 121.717 119.300 -0.074 0.000 2.499 187 C HA 0.262 4.699 4.460 -0.038 0.000 0.386 187 C C -0.837 174.219 174.990 0.109 0.000 1.293 187 C CA -1.383 57.715 59.018 0.134 0.000 1.884 187 C CB 0.508 28.384 27.740 0.227 0.000 2.509 187 C HN 0.239 nan 8.230 nan 0.000 0.566 188 P HA -0.076 nan 4.420 nan 0.000 0.223 188 P C 1.033 178.412 177.300 0.131 0.000 1.144 188 P CA 1.272 64.456 63.100 0.140 0.000 0.783 188 P CB -0.082 31.733 31.700 0.193 0.000 0.771 189 R N -1.392 119.220 120.500 0.186 0.000 2.317 189 R HA 0.134 4.451 4.340 -0.038 0.000 0.208 189 R C 1.740 178.137 176.300 0.163 0.000 0.914 189 R CA -0.169 56.068 56.100 0.228 0.000 1.060 189 R CB -0.647 29.816 30.300 0.272 0.000 1.015 189 R HN 0.187 nan 8.270 nan 0.000 0.498 190 L N 2.418 123.669 121.223 0.047 0.000 2.043 190 L HA -0.116 4.201 4.340 -0.038 0.000 0.212 190 L C -0.980 175.899 176.870 0.015 0.000 1.075 190 L CA 2.086 56.905 54.840 -0.036 0.000 0.752 190 L CB -0.838 41.103 42.059 -0.198 0.000 0.891 190 L HN 0.014 nan 8.230 nan 0.000 0.432 191 P HA -0.157 nan 4.420 nan 0.000 0.218 191 P C 1.271 178.448 177.300 -0.204 0.000 1.148 191 P CA 1.501 64.509 63.100 -0.153 0.000 0.822 191 P CB -0.227 31.328 31.700 -0.242 0.000 0.784 192 H N -2.130 116.873 119.070 -0.111 0.000 2.357 192 H HA -0.072 4.461 4.556 -0.038 0.000 0.301 192 H C 1.927 177.069 175.328 -0.309 0.000 1.082 192 H CA 1.107 56.986 56.048 -0.282 0.000 1.342 192 H CB -1.045 28.539 29.762 -0.296 0.000 1.389 192 H HN 0.150 nan 8.280 nan 0.000 0.511 193 F N 2.197 122.082 119.950 -0.108 0.000 2.095 193 F HA -0.178 4.325 4.527 -0.039 0.000 0.298 193 F C 2.277 177.992 175.800 -0.142 0.000 1.104 193 F CA 1.516 59.460 58.000 -0.094 0.000 1.232 193 F CB -0.093 39.028 39.000 0.201 0.000 0.987 193 F HN 0.074 nan 8.300 nan 0.000 0.475 194 E N 0.129 120.408 120.200 0.131 0.000 2.118 194 E HA -0.191 4.136 4.350 -0.038 0.000 0.195 194 E C 2.061 178.570 176.600 -0.152 0.000 0.992 194 E CA 1.053 57.458 56.400 0.009 0.000 0.804 194 E CB -0.396 29.332 29.700 0.046 0.000 0.741 194 E HN 0.485 nan 8.360 nan 0.000 0.458 195 A N 0.415 123.108 122.820 -0.212 0.000 2.238 195 A HA 0.072 4.369 4.320 -0.038 0.000 0.208 195 A C 0.750 178.133 177.584 -0.334 0.000 1.177 195 A CA 0.252 52.147 52.037 -0.236 0.000 0.804 195 A CB 0.021 18.885 19.000 -0.227 0.000 0.823 195 A HN 0.065 nan 8.150 nan 0.000 0.482 196 S N -0.258 115.120 115.700 -0.536 0.000 3.682 196 S HA -0.149 4.298 4.470 -0.038 0.000 0.354 196 S C -0.335 173.770 174.600 -0.825 0.000 1.034 196 S CA 1.119 58.854 58.200 -0.775 0.000 1.084 196 S CB -1.560 61.488 63.200 -0.253 0.000 0.903 196 S HN 0.816 nan 8.310 nan 0.000 0.470 197 E N 0.430 120.068 120.200 -0.937 0.000 2.103 197 E HA 0.453 4.780 4.350 -0.038 0.000 0.254 197 E C -0.638 175.606 176.600 -0.594 0.000 0.940 197 E CA -0.223 55.736 56.400 -0.735 0.000 0.771 197 E CB 0.520 29.575 29.700 -1.074 0.000 1.153 197 E HN 0.316 nan 8.360 nan 0.000 0.428 198 F N 1.071 121.087 119.950 0.109 0.000 2.469 198 F HA 0.475 4.980 4.527 -0.038 0.000 0.332 198 F C 0.571 176.496 175.800 0.208 0.000 1.103 198 F CA -1.333 56.760 58.000 0.154 0.000 0.979 198 F CB 1.354 40.418 39.000 0.106 0.000 1.137 198 F HN 0.287 nan 8.300 nan 0.000 0.463 199 A N 4.585 127.594 122.820 0.315 0.000 2.491 199 A HA 0.356 4.653 4.320 -0.038 0.000 0.261 199 A C -1.697 175.897 177.584 0.016 0.000 1.101 199 A CA -0.953 51.138 52.037 0.091 0.000 0.772 199 A CB -0.192 18.792 19.000 -0.026 0.000 1.043 199 A HN 0.569 nan 8.150 nan 0.000 0.501 200 P HA 0.030 nan 4.420 nan 0.000 0.240 200 P C 0.116 177.342 177.300 -0.124 0.000 1.190 200 P CA 1.068 64.141 63.100 -0.045 0.000 0.781 200 P CB 0.160 31.853 31.700 -0.013 0.000 0.931 201 S N -2.520 113.070 115.700 -0.183 0.000 2.615 201 S HA 0.352 4.799 4.470 -0.038 0.000 0.268 201 S C 0.048 174.488 174.600 -0.267 0.000 1.146 201 S CA -0.644 57.419 58.200 -0.228 0.000 0.818 201 S CB -0.265 62.885 63.200 -0.084 0.000 1.111 201 S HN -0.221 nan 8.310 nan 0.000 0.465 202 F N 1.911 121.841 119.950 -0.033 0.000 2.456 202 F HA 0.080 4.585 4.527 -0.036 0.000 0.298 202 F C 2.241 178.021 175.800 -0.035 0.000 1.104 202 F CA 1.232 59.213 58.000 -0.033 0.000 1.435 202 F CB -0.054 38.922 39.000 -0.040 0.000 1.078 202 F HN 0.802 nan 8.300 nan 0.000 0.546 203 D N -0.508 119.951 120.400 0.098 0.000 2.349 203 D HA -0.017 4.600 4.640 -0.038 0.000 0.215 203 D C 0.798 177.093 176.300 -0.008 0.000 1.016 203 D CA 0.388 54.413 54.000 0.042 0.000 0.870 203 D CB -0.539 40.278 40.800 0.028 0.000 0.917 203 D HN 0.257 nan 8.370 nan 0.000 0.524 204 S N 0.412 116.089 115.700 -0.039 0.000 2.589 204 S HA 0.023 4.470 4.470 -0.038 0.000 0.265 204 S C 1.110 175.644 174.600 -0.110 0.000 1.342 204 S CA -0.521 57.633 58.200 -0.077 0.000 1.005 204 S CB 1.791 64.931 63.200 -0.099 0.000 0.909 204 S HN -0.079 nan 8.310 nan 0.000 0.555 205 E N 1.362 121.478 120.200 -0.140 0.000 2.150 205 E HA -0.132 4.195 4.350 -0.038 0.000 0.193 205 E C 1.831 178.231 176.600 -0.333 0.000 0.985 205 E CA 1.295 57.584 56.400 -0.184 0.000 0.814 205 E CB -0.403 29.198 29.700 -0.164 0.000 0.752 205 E HN 0.798 nan 8.360 nan 0.000 0.466 206 E N 1.141 121.080 120.200 -0.435 0.000 2.085 206 E HA -0.155 4.172 4.350 -0.038 0.000 0.194 206 E C 1.997 178.331 176.600 -0.443 0.000 0.994 206 E CA 1.407 57.334 56.400 -0.787 0.000 0.801 206 E CB -0.320 29.067 29.700 -0.520 0.000 0.743 206 E HN 0.269 nan 8.360 nan 0.000 0.453 207 A N 1.243 123.940 122.820 -0.204 0.000 1.883 207 A HA -0.268 4.029 4.320 -0.038 0.000 0.217 207 A C 1.918 179.464 177.584 -0.063 0.000 1.186 207 A CA 1.820 53.808 52.037 -0.082 0.000 0.624 207 A CB -0.414 18.570 19.000 -0.027 0.000 0.822 207 A HN 0.102 nan 8.150 nan 0.000 0.444 208 K N -0.206 120.139 120.400 -0.092 0.000 2.152 208 K HA -0.118 4.179 4.320 -0.038 0.000 0.206 208 K C 1.504 178.065 176.600 -0.066 0.000 1.048 208 K CA 1.505 57.755 56.287 -0.062 0.000 0.933 208 K CB -0.133 32.327 32.500 -0.067 0.000 0.721 208 K HN 0.419 nan 8.250 nan 0.000 0.447 209 K N -0.301 120.010 120.400 -0.149 0.000 2.444 209 K HA 0.048 4.345 4.320 -0.038 0.000 0.193 209 K C 0.598 177.229 176.600 0.053 0.000 1.024 209 K CA 0.485 56.718 56.287 -0.089 0.000 1.077 209 K CB 0.654 33.005 32.500 -0.248 0.000 0.833 209 K HN 0.327 nan 8.250 nan 0.000 0.517 210 G N 1.803 110.626 108.800 0.038 0.000 2.182 210 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.248 210 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.248 210 G C -0.053 174.897 174.900 0.084 0.000 1.042 210 G CA -0.420 44.739 45.100 0.098 0.000 0.775 210 G HN 0.106 nan 8.290 nan 0.000 0.501 211 F N -0.138 119.623 119.950 -0.315 0.000 2.485 211 F HA 0.456 4.960 4.527 -0.039 0.000 0.327 211 F C 1.841 177.575 175.800 -0.110 0.000 1.203 211 F CA -1.034 56.688 58.000 -0.463 0.000 1.295 211 F CB 0.109 38.931 39.000 -0.296 0.000 1.191 211 F HN 0.345 nan 8.300 nan 0.000 0.588 212 C N 3.384 122.768 119.300 0.140 0.000 2.703 212 C HA 0.211 4.648 4.460 -0.038 0.000 0.411 212 C C 1.251 176.474 174.990 0.388 0.000 1.290 212 C CA -0.541 58.675 59.018 0.329 0.000 2.054 212 C CB -0.935 27.076 27.740 0.452 0.000 2.732 212 C HN 0.669 nan 8.230 nan 0.000 0.650 213 L N 4.570 126.002 121.223 0.348 0.000 2.818 213 L HA 0.151 4.468 4.340 -0.038 0.000 0.243 213 L C 1.212 178.219 176.870 0.230 0.000 1.185 213 L CA -0.102 54.866 54.840 0.214 0.000 0.988 213 L CB -0.715 41.422 42.059 0.131 0.000 1.292 213 L HN 0.865 nan 8.230 nan 0.000 0.519 214 Y N 1.531 121.957 120.300 0.210 0.000 2.200 214 Y HA -0.257 4.271 4.550 -0.037 0.000 0.290 214 Y C 2.418 178.233 175.900 -0.141 0.000 1.137 214 Y CA 1.889 60.020 58.100 0.052 0.000 1.163 214 Y CB 0.190 38.719 38.460 0.116 0.000 0.988 214 Y HN 0.280 nan 8.280 nan 0.000 0.518 215 E N -0.146 119.921 120.200 -0.222 0.000 2.338 215 E HA -0.134 4.193 4.350 -0.038 0.000 0.197 215 E C 1.202 177.689 176.600 -0.189 0.000 1.007 215 E CA 0.717 56.936 56.400 -0.301 0.000 0.849 215 E CB -0.221 29.362 29.700 -0.195 0.000 0.774 215 E HN 0.543 nan 8.360 nan 0.000 0.506 216 L N -0.674 120.472 121.223 -0.129 0.000 2.741 216 L HA 0.288 4.605 4.340 -0.038 0.000 0.237 216 L C 1.105 177.980 176.870 0.007 0.000 1.178 216 L CA 0.352 55.140 54.840 -0.087 0.000 0.973 216 L CB 0.630 42.524 42.059 -0.274 0.000 1.255 216 L HN 0.317 nan 8.230 nan 0.000 0.498 217 G N -0.684 108.062 108.800 -0.091 0.000 2.176 217 G HA2 -0.282 3.655 3.960 -0.038 0.000 0.232 217 G HA3 -0.282 3.655 3.960 -0.038 0.000 0.232 217 G C 0.373 175.253 174.900 -0.033 0.000 0.986 217 G CA -0.093 44.958 45.100 -0.082 0.000 0.643 217 G HN 0.324 nan 8.290 nan 0.000 0.522 218 C N 1.644 120.957 119.300 0.022 0.000 2.523 218 C HA 0.463 4.900 4.460 -0.038 0.000 0.406 218 C C 1.536 176.607 174.990 0.135 0.000 1.449 218 C CA 0.502 59.587 59.018 0.111 0.000 1.588 218 C CB 0.096 27.954 27.740 0.197 0.000 2.514 218 C HN 0.365 nan 8.230 nan 0.000 0.606 219 K N 4.246 124.713 120.400 0.111 0.000 2.373 219 K HA 0.154 4.451 4.320 -0.038 0.000 0.202 219 K C 1.874 178.518 176.600 0.072 0.000 1.025 219 K CA 0.684 57.027 56.287 0.094 0.000 1.115 219 K CB -0.298 32.255 32.500 0.088 0.000 0.858 219 K HN 0.984 nan 8.250 nan 0.000 0.525 220 G N 3.126 111.990 108.800 0.106 0.000 2.556 220 G HA2 -0.247 3.690 3.960 -0.038 0.000 0.220 220 G HA3 -0.247 3.690 3.960 -0.038 0.000 0.220 220 G C -1.074 173.821 174.900 -0.008 0.000 1.156 220 G CA 0.772 45.935 45.100 0.105 0.000 0.766 220 G HN 0.277 nan 8.290 nan 0.000 0.583 221 P HA 0.030 nan 4.420 nan 0.000 0.225 221 P C 1.334 178.534 177.300 -0.166 0.000 1.148 221 P CA 1.337 64.240 63.100 -0.327 0.000 0.779 221 P CB 0.012 31.382 31.700 -0.550 0.000 0.780 222 V N -6.470 113.391 119.914 -0.088 0.000 3.159 222 V HA 0.340 4.437 4.120 -0.038 0.000 0.333 222 V C 0.029 176.085 176.094 -0.065 0.000 1.424 222 V CA -0.136 62.128 62.300 -0.060 0.000 1.125 222 V CB -0.416 31.418 31.823 0.018 0.000 1.075 222 V HN -0.185 nan 8.190 nan 0.000 0.482 223 T N 1.112 115.587 114.554 -0.132 0.000 2.812 223 T HA 0.623 4.950 4.350 -0.038 0.000 0.282 223 T C -1.192 173.420 174.700 -0.146 0.000 0.990 223 T CA -0.058 62.010 62.100 -0.054 0.000 0.960 223 T CB 1.250 70.121 68.868 0.004 0.000 0.948 223 T HN 0.268 nan 8.240 nan 0.000 0.438 224 Y N 3.525 123.880 120.300 0.093 0.000 2.404 224 Y HA 0.598 5.125 4.550 -0.039 0.000 0.344 224 Y C 0.787 176.813 175.900 0.209 0.000 0.970 224 Y CA -0.330 57.849 58.100 0.130 0.000 1.180 224 Y CB 0.691 39.242 38.460 0.150 0.000 1.138 224 Y HN 0.543 nan 8.280 nan 0.000 0.510 225 N N 1.273 120.084 118.700 0.185 0.000 3.355 225 N HA 0.087 4.804 4.740 -0.038 0.000 0.238 225 N C -0.992 174.458 175.510 -0.101 0.000 1.466 225 N CA -0.551 52.527 53.050 0.046 0.000 0.882 225 N CB 1.001 39.554 38.487 0.109 0.000 1.406 225 N HN 0.553 nan 8.380 nan 0.000 0.500 226 N N -0.486 118.086 118.700 -0.213 0.000 2.234 226 N HA 0.117 4.835 4.740 -0.038 0.000 0.227 226 N C 0.856 176.161 175.510 -0.343 0.000 1.151 226 N CA -0.119 52.783 53.050 -0.247 0.000 0.865 226 N CB -0.991 37.366 38.487 -0.215 0.000 1.066 226 N HN 0.447 nan 8.380 nan 0.000 0.515 227 C N 1.084 120.185 119.300 -0.331 0.000 2.385 227 C HA -0.072 4.365 4.460 -0.038 0.000 0.275 227 C C -0.281 174.247 174.990 -0.770 0.000 1.207 227 C CA 0.969 59.756 59.018 -0.385 0.000 1.760 227 C CB -1.426 26.353 27.740 0.065 0.000 2.051 227 C HN 0.400 nan 8.230 nan 0.000 0.467 228 P HA -0.053 nan 4.420 nan 0.000 0.221 228 P C 1.369 178.292 177.300 -0.629 0.000 1.150 228 P CA 1.419 63.670 63.100 -1.415 0.000 0.800 228 P CB -0.208 30.796 31.700 -1.159 0.000 0.787 229 K N -0.362 119.770 120.400 -0.447 0.000 2.067 229 K HA -0.004 4.293 4.320 -0.038 0.000 0.203 229 K C 1.800 178.260 176.600 -0.233 0.000 1.048 229 K CA 1.706 57.830 56.287 -0.272 0.000 0.954 229 K CB -0.270 32.103 32.500 -0.212 0.000 0.737 229 K HN 0.100 nan 8.250 nan 0.000 0.444 230 V N -1.256 118.490 119.914 -0.281 0.000 3.431 230 V HA 0.193 4.290 4.120 -0.038 0.000 0.253 230 V C 0.730 176.671 176.094 -0.255 0.000 1.184 230 V CA -0.310 61.845 62.300 -0.243 0.000 1.104 230 V CB -0.647 31.019 31.823 -0.263 0.000 0.799 230 V HN 0.230 nan 8.190 nan 0.000 0.462 231 L N -1.653 119.381 121.223 -0.315 0.000 0.649 231 L HA -0.200 4.117 4.340 -0.038 0.000 0.356 231 L C -0.499 176.173 176.870 -0.331 0.000 1.024 231 L CA 0.445 55.180 54.840 -0.175 0.000 1.223 231 L CB -1.118 40.946 42.059 0.007 0.000 0.103 231 L HN 0.287 nan 8.230 nan 0.000 0.101 232 F N -0.076 119.910 119.950 0.059 0.000 2.480 232 F HA 0.386 4.893 4.527 -0.034 0.000 0.329 232 F C 0.972 176.795 175.800 0.039 0.000 1.091 232 F CA -0.034 57.991 58.000 0.042 0.000 0.972 232 F CB 1.408 40.445 39.000 0.061 0.000 1.150 232 F HN 0.592 nan 8.300 nan 0.000 0.467 233 N N 0.736 119.544 118.700 0.180 0.000 2.713 233 N HA -0.299 4.418 4.740 -0.038 0.000 0.251 233 N C -0.063 175.494 175.510 0.078 0.000 1.117 233 N CA 0.889 54.009 53.050 0.117 0.000 0.770 233 N CB -1.149 37.416 38.487 0.130 0.000 1.137 233 N HN 0.656 nan 8.380 nan 0.000 0.566 234 Q N -3.756 116.075 119.800 0.052 0.000 2.460 234 Q HA -0.211 4.106 4.340 -0.038 0.000 0.248 234 Q C 0.808 176.844 176.000 0.060 0.000 0.847 234 Q CA 1.534 57.358 55.803 0.034 0.000 1.214 234 Q CB -1.792 26.961 28.738 0.025 0.000 1.523 234 Q HN 0.831 nan 8.270 nan 0.000 0.602 235 V N -6.681 113.290 119.914 0.096 0.000 3.245 235 V HA 0.495 4.593 4.120 -0.038 0.000 0.246 235 V C 0.500 176.681 176.094 0.145 0.000 1.487 235 V CA 0.523 62.886 62.300 0.103 0.000 1.154 235 V CB 0.933 32.808 31.823 0.088 0.000 0.971 235 V HN 0.187 nan 8.190 nan 0.000 0.443 236 N N -0.197 118.625 118.700 0.203 0.000 2.934 236 N HA 0.540 5.257 4.740 -0.038 0.000 0.253 236 N C -2.262 173.521 175.510 0.454 0.000 1.466 236 N CA 0.087 53.294 53.050 0.261 0.000 0.858 236 N CB 2.724 41.305 38.487 0.157 0.000 1.459 236 N HN 0.546 nan 8.380 nan 0.000 0.532 237 W N -0.052 121.341 121.300 0.156 0.000 3.074 237 W HA 0.458 5.094 4.660 -0.040 0.000 0.332 237 W C -2.614 173.970 176.519 0.108 0.000 1.253 237 W CA -1.148 56.319 57.345 0.205 0.000 1.180 237 W CB -0.400 29.217 29.460 0.262 0.000 1.445 237 W HN 0.321 nan 8.180 nan 0.000 0.573 238 P HA -0.228 nan 4.420 nan 0.000 0.216 238 P C 1.824 178.866 177.300 -0.430 0.000 1.157 238 P CA 2.519 65.498 63.100 -0.201 0.000 0.880 238 P CB 0.258 31.904 31.700 -0.090 0.000 0.791 239 V N -0.425 118.891 119.914 -0.996 0.000 2.407 239 V HA -0.257 3.840 4.120 -0.038 0.000 0.248 239 V C 2.643 178.333 176.094 -0.673 0.000 1.055 239 V CA 1.782 63.555 62.300 -0.878 0.000 1.049 239 V CB -1.240 29.910 31.823 -1.122 0.000 0.662 239 V HN 0.204 nan 8.190 nan 0.000 0.455 240 Q N 0.112 119.340 119.800 -0.953 0.000 2.170 240 Q HA -0.159 4.158 4.340 -0.038 0.000 0.203 240 Q C 1.862 177.763 176.000 -0.165 0.000 0.976 240 Q CA 1.677 57.266 55.803 -0.356 0.000 0.858 240 Q CB -0.176 28.460 28.738 -0.170 0.000 0.907 240 Q HN 0.649 nan 8.270 nan 0.000 0.433 241 A N -0.608 122.103 122.820 -0.182 0.000 2.327 241 A HA 0.340 4.638 4.320 -0.038 0.000 0.228 241 A C 1.207 178.782 177.584 -0.015 0.000 1.275 241 A CA 0.648 52.645 52.037 -0.067 0.000 0.875 241 A CB -0.422 18.544 19.000 -0.056 0.000 0.925 241 A HN 0.564 nan 8.150 nan 0.000 0.493 242 G N -1.115 107.670 108.800 -0.024 0.000 2.148 242 G HA2 -0.256 3.681 3.960 -0.038 0.000 0.254 242 G HA3 -0.256 3.681 3.960 -0.038 0.000 0.254 242 G C 0.046 175.051 174.900 0.176 0.000 0.981 242 G CA 0.442 45.586 45.100 0.074 0.000 0.670 242 G HN 0.821 nan 8.290 nan 0.000 0.528 243 H N 1.089 120.171 119.070 0.019 0.000 2.489 243 H HA 0.473 5.006 4.556 -0.037 0.000 0.343 243 H C -2.390 172.958 175.328 0.034 0.000 1.086 243 H CA -1.514 54.582 56.048 0.080 0.000 1.198 243 H CB 2.640 32.376 29.762 -0.043 0.000 1.490 243 H HN 0.112 nan 8.280 nan 0.000 0.504 244 P HA -0.083 nan 4.420 nan 0.000 0.268 244 P C 0.251 177.646 177.300 0.158 0.000 1.208 244 P CA -0.081 63.071 63.100 0.086 0.000 0.777 244 P CB 0.751 32.456 31.700 0.009 0.000 0.875 245 C N 3.759 123.122 119.300 0.105 0.000 2.637 245 C HA 0.143 4.580 4.460 -0.038 0.000 0.418 245 C C 2.015 177.016 174.990 0.019 0.000 1.319 245 C CA -0.179 58.889 59.018 0.084 0.000 1.949 245 C CB -1.662 26.169 27.740 0.153 0.000 2.639 245 C HN 0.503 nan 8.230 nan 0.000 0.594 246 L N 4.822 125.986 121.223 -0.098 0.000 2.567 246 L HA 0.269 4.586 4.340 -0.038 0.000 0.225 246 L C 1.952 178.807 176.870 -0.025 0.000 1.119 246 L CA 0.770 55.512 54.840 -0.162 0.000 0.871 246 L CB -0.708 41.002 42.059 -0.581 0.000 1.036 246 L HN 1.102 nan 8.230 nan 0.000 0.459 247 G N 0.649 109.378 108.800 -0.118 0.000 2.182 247 G HA2 -0.313 3.624 3.960 -0.038 0.000 0.248 247 G HA3 -0.313 3.624 3.960 -0.038 0.000 0.248 247 G C 0.855 175.416 174.900 -0.565 0.000 1.042 247 G CA 0.294 45.305 45.100 -0.148 0.000 0.775 247 G HN 0.567 nan 8.290 nan 0.000 0.501 248 C N -0.401 118.366 119.300 -0.889 0.000 2.491 248 C HA 0.410 4.847 4.460 -0.038 0.000 0.277 248 C C 2.637 177.089 174.990 -0.897 0.000 1.455 248 C CA 1.190 59.134 59.018 -1.789 0.000 1.758 248 C CB -1.036 26.054 27.740 -1.083 0.000 1.745 248 C HN 1.244 nan 8.230 nan 0.000 0.558 249 S N -1.003 114.493 115.700 -0.341 0.000 2.556 249 S HA 0.194 4.641 4.470 -0.038 0.000 0.216 249 S C 0.140 174.780 174.600 0.067 0.000 0.970 249 S CA -0.012 58.184 58.200 -0.008 0.000 0.912 249 S CB -0.289 63.028 63.200 0.195 0.000 0.790 249 S HN 0.647 nan 8.310 nan 0.000 0.504 250 E N 3.130 123.320 120.200 -0.018 0.000 2.231 250 E HA 0.417 4.744 4.350 -0.038 0.000 0.277 250 E C -2.846 173.761 176.600 0.011 0.000 0.999 250 E CA -2.854 53.553 56.400 0.011 0.000 0.827 250 E CB 0.763 30.490 29.700 0.044 0.000 1.101 250 E HN 0.164 nan 8.360 nan 0.000 0.393 251 P HA 0.003 nan 4.420 nan 0.000 0.265 251 P C -0.499 176.794 177.300 -0.013 0.000 1.193 251 P CA 0.220 63.056 63.100 -0.440 0.000 0.765 251 P CB 0.314 31.495 31.700 -0.865 0.000 0.823 252 D N 0.995 121.488 120.400 0.155 0.000 2.870 252 D HA -0.227 4.390 4.640 -0.038 0.000 0.228 252 D C 0.746 177.100 176.300 0.090 0.000 1.147 252 D CA 0.766 54.850 54.000 0.139 0.000 0.757 252 D CB -1.832 39.013 40.800 0.076 0.000 1.091 252 D HN 0.525 nan 8.370 nan 0.000 0.429 253 F N -1.693 118.243 119.950 -0.022 0.000 2.202 253 F HA -0.087 4.422 4.527 -0.031 0.000 0.301 253 F C 2.110 177.857 175.800 -0.089 0.000 1.082 253 F CA 0.644 58.587 58.000 -0.095 0.000 1.313 253 F CB -1.030 37.873 39.000 -0.162 0.000 1.024 253 F HN 0.072 nan 8.300 nan 0.000 0.495 254 W N 1.315 122.193 121.300 -0.704 0.000 2.341 254 W HA -0.162 4.512 4.660 0.024 0.000 0.283 254 W C 1.579 177.919 176.519 -0.298 0.000 1.215 254 W CA 1.262 58.303 57.345 -0.508 0.000 1.211 254 W CB -0.307 28.888 29.460 -0.441 0.000 1.131 254 W HN 0.094 nan 8.180 nan 0.000 0.552 255 D N -2.335 118.065 120.400 -0.002 0.000 2.454 255 D HA -0.018 4.599 4.640 -0.038 0.000 0.219 255 D C 2.116 178.393 176.300 -0.037 0.000 1.081 255 D CA 1.558 55.545 54.000 -0.021 0.000 0.867 255 D CB -0.241 40.567 40.800 0.013 0.000 1.054 255 D HN 0.169 nan 8.370 nan 0.000 0.500 256 T N -2.048 112.498 114.554 -0.014 0.000 3.044 256 T HA 0.082 4.409 4.350 -0.038 0.000 0.255 256 T C 1.543 176.241 174.700 -0.003 0.000 1.073 256 T CA 0.218 62.319 62.100 0.002 0.000 1.125 256 T CB 0.176 69.063 68.868 0.031 0.000 0.908 256 T HN -0.132 nan 8.240 nan 0.000 0.480 257 M N 2.779 122.376 119.600 -0.005 0.000 2.333 257 M HA 0.260 4.717 4.480 -0.038 0.000 0.257 257 M C 0.479 176.677 176.300 -0.169 0.000 1.078 257 M CA 0.232 55.549 55.300 0.028 0.000 1.005 257 M CB -0.094 32.661 32.600 0.258 0.000 1.444 257 M HN 0.395 nan 8.290 nan 0.000 0.496 258 T N -0.480 113.864 114.554 -0.350 0.000 2.902 258 T HA 0.625 4.952 4.350 -0.038 0.000 0.283 258 T C -2.604 171.962 174.700 -0.223 0.000 1.009 258 T CA -1.673 60.116 62.100 -0.518 0.000 1.051 258 T CB 1.128 69.631 68.868 -0.608 0.000 0.999 258 T HN -0.040 nan 8.240 nan 0.000 0.474 259 P HA 0.213 nan 4.420 nan 0.000 0.268 259 P C 0.093 177.333 177.300 -0.100 0.000 1.204 259 P CA -0.469 62.550 63.100 -0.134 0.000 0.768 259 P CB 0.177 31.877 31.700 0.000 0.000 0.842 260 F N 0.428 120.379 119.950 0.001 0.000 2.269 260 F HA -0.095 4.402 4.527 -0.049 0.000 0.301 260 F C 1.493 177.123 175.800 -0.284 0.000 1.082 260 F CA 1.339 59.246 58.000 -0.154 0.000 1.360 260 F CB -0.854 38.004 39.000 -0.237 0.000 1.041 260 F HN 0.410 nan 8.300 nan 0.000 0.512 261 Y N -0.589 119.849 120.300 0.230 0.000 2.468 261 Y HA 0.223 4.747 4.550 -0.042 0.000 0.268 261 Y C 0.545 176.466 175.900 0.035 0.000 1.177 261 Y CA -0.305 57.882 58.100 0.144 0.000 1.265 261 Y CB -0.340 38.223 38.460 0.172 0.000 1.103 261 Y HN 0.002 nan 8.280 nan 0.000 0.522 262 E N -0.682 119.567 120.200 0.083 0.000 2.339 262 E HA 0.292 4.619 4.350 -0.038 0.000 0.262 262 E C 0.031 176.574 176.600 -0.096 0.000 0.934 262 E CA -0.623 55.768 56.400 -0.015 0.000 0.802 262 E CB 1.200 30.898 29.700 -0.003 0.000 1.275 262 E HN -0.055 nan 8.360 nan 0.000 0.427 263 Q N -0.073 119.627 119.800 -0.166 0.000 2.198 263 Q HA 0.236 4.553 4.340 -0.038 0.000 0.209 263 Q C 0.221 176.150 176.000 -0.118 0.000 0.848 263 Q CA -0.126 55.553 55.803 -0.208 0.000 0.974 263 Q CB 1.335 29.830 28.738 -0.405 0.000 1.115 263 Q HN 0.604 nan 8.270 nan 0.000 0.494 264 G N 0.000 108.751 108.800 -0.082 0.000 5.446 264 G HA2 0.000 3.937 3.960 -0.038 0.000 0.244 264 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 264 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925