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 3huw_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 N N -0.216 118.467 118.700 -0.027 0.000 3.501 3 N HA 0.395 5.134 4.740 -0.000 0.000 0.235 3 N C -0.811 174.681 175.510 -0.030 0.000 1.442 3 N CA -0.719 52.313 53.050 -0.030 0.000 0.872 3 N CB 0.614 39.084 38.487 -0.028 0.000 1.414 3 N HN 0.243 nan 8.380 nan 0.000 0.485 4 K N -0.157 120.221 120.400 -0.036 0.000 5.663 4 K HA -0.135 4.185 4.320 -0.000 0.000 0.861 4 K C -0.205 176.367 176.600 -0.047 0.000 2.175 4 K CA 0.446 56.710 56.287 -0.038 0.000 1.596 4 K CB -1.006 31.480 32.500 -0.023 0.000 2.697 4 K HN 0.605 nan 8.250 nan 0.000 0.196 5 I N -0.564 119.949 120.570 -0.094 0.000 3.394 5 I HA 0.287 4.457 4.170 -0.000 0.000 0.264 5 I C 0.776 176.897 176.117 0.006 0.000 1.184 5 I CA -0.120 61.130 61.300 -0.083 0.000 0.890 5 I CB 0.189 38.078 38.000 -0.186 0.000 1.619 5 I HN 0.553 nan 8.210 nan 0.000 0.820 6 H N 2.305 121.312 119.070 -0.104 0.000 2.552 6 H HA 0.308 4.864 4.556 -0.000 0.000 0.311 6 H C -1.788 173.524 175.328 -0.027 0.000 1.071 6 H CA -2.221 53.729 56.048 -0.162 0.000 1.307 6 H CB 1.398 30.980 29.762 -0.300 0.000 1.416 6 H HN 0.419 nan 8.280 nan 0.000 0.464 7 P HA -0.242 nan 4.420 nan 0.000 0.218 7 P C 1.308 178.680 177.300 0.121 0.000 1.146 7 P CA 0.980 64.272 63.100 0.320 0.000 0.813 7 P CB 0.584 32.519 31.700 0.392 0.000 0.778 8 I N 0.635 121.103 120.570 -0.170 0.000 2.146 8 I HA -0.083 4.087 4.170 -0.000 0.000 0.231 8 I C 2.742 178.646 176.117 -0.355 0.000 1.063 8 I CA 2.017 63.061 61.300 -0.425 0.000 1.340 8 I CB -2.055 35.370 38.000 -0.959 0.000 1.100 8 I HN 0.016 nan 8.210 nan 0.000 0.403 9 G N -0.014 108.511 108.800 -0.459 0.000 2.516 9 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 9 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 9 G C 1.553 176.428 174.900 -0.042 0.000 1.107 9 G CA 0.381 45.336 45.100 -0.242 0.000 0.747 9 G HN 0.280 nan 8.290 nan 0.000 0.567 10 F N 1.267 121.122 119.950 -0.158 0.000 2.149 10 F HA 0.185 4.712 4.527 -0.000 0.000 0.294 10 F C 2.498 178.237 175.800 -0.101 0.000 1.095 10 F CA 0.600 58.549 58.000 -0.084 0.000 1.276 10 F CB -0.042 38.952 39.000 -0.011 0.000 1.023 10 F HN -0.050 nan 8.300 nan 0.000 0.480 11 R N 0.223 120.623 120.500 -0.168 0.000 2.052 11 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 11 R C 2.131 178.254 176.300 -0.294 0.000 1.149 11 R CA 0.810 56.748 56.100 -0.271 0.000 0.962 11 R CB -1.370 28.836 30.300 -0.157 0.000 0.856 11 R HN 0.338 nan 8.270 nan 0.000 0.433 12 L N -0.853 120.169 121.223 -0.335 0.000 3.451 12 L HA -0.386 3.954 4.340 -0.000 0.000 0.057 12 L C 1.751 178.213 176.870 -0.680 0.000 4.371 12 L CA 2.722 57.227 54.840 -0.558 0.000 0.630 12 L CB -1.783 39.917 42.059 -0.599 0.000 3.504 12 L HN 0.457 nan 8.230 nan 0.000 0.659 13 G N -0.441 108.007 108.800 -0.588 0.000 2.425 13 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 13 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 13 G C 0.885 175.711 174.900 -0.123 0.000 1.201 13 G CA 0.617 45.512 45.100 -0.343 0.000 0.799 13 G HN 0.583 nan 8.290 nan 0.000 0.534 14 I N 0.568 121.056 120.570 -0.136 0.000 2.938 14 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 14 I C 1.428 177.486 176.117 -0.098 0.000 1.182 14 I CA 0.499 61.742 61.300 -0.095 0.000 1.388 14 I CB 0.515 38.440 38.000 -0.126 0.000 1.390 14 I HN 0.472 nan 8.210 nan 0.000 0.600 15 T N 3.176 117.698 114.554 -0.054 0.000 13.579 15 T HA -0.385 3.965 4.350 -0.000 0.000 0.417 15 T C 0.498 175.174 174.700 -0.041 0.000 1.443 15 T CA 1.894 63.972 62.100 -0.037 0.000 2.337 15 T CB -1.113 67.733 68.868 -0.036 0.000 2.774 15 T HN 0.973 nan 8.240 nan 0.000 0.496 16 R N 4.128 124.592 120.500 -0.061 0.000 2.705 16 R HA 0.204 4.543 4.340 -0.000 0.000 0.264 16 R C -0.890 175.353 176.300 -0.094 0.000 0.988 16 R CA 0.936 56.993 56.100 -0.072 0.000 1.103 16 R CB -0.241 30.000 30.300 -0.099 0.000 0.950 16 R HN 0.668 nan 8.270 nan 0.000 0.427 17 D N 1.808 122.174 120.400 -0.056 0.000 2.619 17 D HA 0.270 4.910 4.640 -0.000 0.000 0.241 17 D C -0.500 175.818 176.300 0.030 0.000 1.087 17 D CA -0.275 53.733 54.000 0.015 0.000 0.851 17 D CB 0.526 41.391 40.800 0.108 0.000 1.474 17 D HN 0.352 nan 8.370 nan 0.000 0.478 18 W N 1.384 122.652 121.300 -0.054 0.000 2.745 18 W HA -0.129 4.531 4.660 -0.000 0.000 0.322 18 W C 1.466 177.951 176.519 -0.056 0.000 1.024 18 W CA 0.900 58.205 57.345 -0.066 0.000 1.264 18 W CB 0.404 29.815 29.460 -0.081 0.000 1.136 18 W HN 0.671 nan 8.180 nan 0.000 0.553 19 E N 0.654 120.939 120.200 0.141 0.000 2.385 19 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 19 E C 0.073 176.743 176.600 0.117 0.000 1.013 19 E CA 0.497 56.945 56.400 0.080 0.000 0.866 19 E CB 0.344 30.068 29.700 0.039 0.000 0.832 19 E HN 0.146 nan 8.360 nan 0.000 0.500 20 S N -0.034 115.757 115.700 0.151 0.000 2.652 20 S HA 0.255 4.725 4.470 -0.000 0.000 0.273 20 S C -1.484 173.069 174.600 -0.079 0.000 1.172 20 S CA -0.934 57.336 58.200 0.116 0.000 1.009 20 S CB 0.648 63.944 63.200 0.161 0.000 1.094 20 S HN 0.225 nan 8.310 nan 0.000 0.471 21 R N 3.590 124.044 120.500 -0.077 0.000 2.750 21 R HA 0.784 5.124 4.340 -0.000 0.000 0.281 21 R C -1.320 174.909 176.300 -0.117 0.000 0.972 21 R CA -0.715 55.194 56.100 -0.318 0.000 0.912 21 R CB 1.399 31.567 30.300 -0.220 0.000 1.187 21 R HN 0.734 nan 8.270 nan 0.000 0.464 22 W N 0.975 122.181 121.300 -0.156 0.000 3.710 22 W HA 0.141 4.801 4.660 -0.000 0.000 0.288 22 W C -2.015 174.402 176.519 -0.170 0.000 1.151 22 W CA -1.320 55.955 57.345 -0.117 0.000 1.121 22 W CB -0.578 28.832 29.460 -0.082 0.000 1.288 22 W HN 0.626 nan 8.180 nan 0.000 0.569 23 Y N 2.655 123.014 120.300 0.098 0.000 2.279 23 Y HA 0.534 5.084 4.550 -0.000 0.000 0.350 23 Y C 0.229 176.189 175.900 0.099 0.000 1.288 23 Y CA 1.651 59.740 58.100 -0.018 0.000 1.547 23 Y CB 0.799 39.242 38.460 -0.028 0.000 1.381 23 Y HN 0.761 nan 8.280 nan 0.000 0.630 24 A N 0.567 122.900 122.820 -0.811 0.000 2.536 24 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 24 A C -0.987 176.279 177.584 -0.531 0.000 1.119 24 A CA -0.409 51.371 52.037 -0.427 0.000 0.654 24 A CB 0.362 19.140 19.000 -0.370 0.000 1.291 24 A HN 1.163 nan 8.150 nan 0.000 0.439 25 G N -0.392 108.321 108.800 -0.145 0.000 2.388 25 G HA2 0.494 4.454 3.960 -0.000 0.000 0.330 25 G HA3 0.494 4.454 3.960 -0.000 0.000 0.330 25 G C 0.423 175.334 174.900 0.019 0.000 1.142 25 G CA -0.084 44.997 45.100 -0.032 0.000 0.908 25 G HN 1.037 nan 8.290 nan 0.000 0.473 26 K N 0.652 121.071 120.400 0.031 0.000 2.585 26 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 26 K C 1.231 177.875 176.600 0.074 0.000 1.037 26 K CA 0.876 57.203 56.287 0.067 0.000 0.964 26 K CB 0.209 32.739 32.500 0.049 0.000 0.787 26 K HN 0.391 nan 8.250 nan 0.000 0.488 27 K N 0.296 120.745 120.400 0.081 0.000 2.367 27 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 27 K C -0.199 176.489 176.600 0.146 0.000 1.060 27 K CA 0.213 56.556 56.287 0.095 0.000 1.022 27 K CB 0.695 33.243 32.500 0.080 0.000 0.894 27 K HN 0.167 nan 8.250 nan 0.000 0.540 28 Q N -0.521 119.368 119.800 0.149 0.000 2.374 28 Q HA 0.231 4.571 4.340 -0.000 0.000 0.250 28 Q C -1.238 174.893 176.000 0.218 0.000 0.918 28 Q CA -0.251 55.677 55.803 0.208 0.000 0.778 28 Q CB 1.529 30.369 28.738 0.169 0.000 1.328 28 Q HN 0.227 nan 8.270 nan 0.000 0.445 29 Y N 1.436 121.763 120.300 0.046 0.000 2.540 29 Y HA 0.071 4.621 4.550 -0.000 0.000 0.306 29 Y C 1.640 177.576 175.900 0.061 0.000 0.952 29 Y CA 0.043 58.223 58.100 0.132 0.000 0.928 29 Y CB 0.672 39.157 38.460 0.042 0.000 1.411 29 Y HN 0.517 nan 8.280 nan 0.000 0.578 30 R N 0.167 120.671 120.500 0.007 0.000 2.236 30 R HA -0.066 4.274 4.340 -0.000 0.000 0.208 30 R C 0.750 176.907 176.300 -0.238 0.000 1.036 30 R CA 1.697 57.669 56.100 -0.213 0.000 1.001 30 R CB -0.119 29.940 30.300 -0.402 0.000 0.896 30 R HN 0.421 nan 8.270 nan 0.000 0.464 31 H N 0.285 119.433 119.070 0.129 0.000 2.422 31 H HA 0.070 4.626 4.556 -0.000 0.000 0.303 31 H C 2.070 177.435 175.328 0.061 0.000 1.033 31 H CA 0.762 56.854 56.048 0.073 0.000 1.335 31 H CB -0.134 29.649 29.762 0.036 0.000 1.458 31 H HN 0.133 nan 8.280 nan 0.000 0.556 32 L N 0.827 122.144 121.223 0.156 0.000 2.447 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.225 32 L C 2.130 179.066 176.870 0.109 0.000 1.148 32 L CA 0.483 55.258 54.840 -0.108 0.000 0.808 32 L CB -0.236 41.562 42.059 -0.435 0.000 0.928 32 L HN 0.087 nan 8.230 nan 0.000 0.448 33 L N 0.127 121.560 121.223 0.350 0.000 2.296 33 L HA 0.022 4.361 4.340 -0.000 0.000 0.193 33 L C 2.197 179.198 176.870 0.217 0.000 1.123 33 L CA 1.092 56.177 54.840 0.408 0.000 0.805 33 L CB -0.519 41.754 42.059 0.356 0.000 1.004 33 L HN 0.145 nan 8.230 nan 0.000 0.478 34 L N -0.784 120.524 121.223 0.142 0.000 2.137 34 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 34 L C 2.168 179.098 176.870 0.100 0.000 1.085 34 L CA 2.324 57.226 54.840 0.102 0.000 0.760 34 L CB -0.729 41.382 42.059 0.085 0.000 0.893 34 L HN 0.643 nan 8.230 nan 0.000 0.434 35 E N 0.464 120.726 120.200 0.103 0.000 2.005 35 E HA -0.306 4.044 4.350 -0.000 0.000 0.191 35 E C 1.903 178.551 176.600 0.079 0.000 0.987 35 E CA 1.224 57.666 56.400 0.069 0.000 0.814 35 E CB -0.318 29.404 29.700 0.037 0.000 0.772 35 E HN 0.570 nan 8.360 nan 0.000 0.453 36 D N 0.310 120.771 120.400 0.102 0.000 2.191 36 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 36 D C 1.974 178.363 176.300 0.149 0.000 1.007 36 D CA 1.415 55.506 54.000 0.153 0.000 0.865 36 D CB -0.246 40.750 40.800 0.327 0.000 0.929 36 D HN 0.183 nan 8.370 nan 0.000 0.447 37 Q N 0.210 120.098 119.800 0.147 0.000 1.948 37 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 37 Q C 2.446 178.498 176.000 0.087 0.000 0.992 37 Q CA 2.080 57.952 55.803 0.115 0.000 0.849 37 Q CB -0.526 28.272 28.738 0.100 0.000 0.918 37 Q HN 0.597 nan 8.270 nan 0.000 0.421 38 R N 0.007 120.551 120.500 0.074 0.000 2.261 38 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 38 R C 2.174 178.507 176.300 0.056 0.000 1.141 38 R CA 1.354 57.488 56.100 0.058 0.000 1.001 38 R CB -0.663 29.667 30.300 0.050 0.000 0.866 38 R HN 0.283 nan 8.270 nan 0.000 0.468 39 I N 1.019 121.628 120.570 0.064 0.000 2.193 39 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 39 I C 2.568 178.725 176.117 0.066 0.000 1.084 39 I CA 1.187 62.523 61.300 0.060 0.000 1.365 39 I CB -0.316 37.721 38.000 0.062 0.000 1.064 39 I HN 0.134 nan 8.210 nan 0.000 0.410 40 R N 0.932 121.479 120.500 0.078 0.000 2.159 40 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 40 R C 2.271 178.612 176.300 0.069 0.000 1.131 40 R CA 1.214 57.362 56.100 0.079 0.000 0.982 40 R CB -0.662 29.691 30.300 0.088 0.000 0.868 40 R HN 0.508 nan 8.270 nan 0.000 0.453 41 G N 1.670 110.507 108.800 0.062 0.000 2.604 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G C 1.242 176.172 174.900 0.050 0.000 1.265 41 G CA 0.749 45.881 45.100 0.052 0.000 0.804 41 G HN 0.077 nan 8.290 nan 0.000 0.579 42 L N 0.863 122.114 121.223 0.047 0.000 1.997 42 L HA -0.240 4.100 4.340 -0.000 0.000 0.227 42 L C 2.960 179.862 176.870 0.053 0.000 1.087 42 L CA 1.772 56.638 54.840 0.045 0.000 0.797 42 L CB -1.160 40.924 42.059 0.041 0.000 0.902 42 L HN 0.271 nan 8.230 nan 0.000 0.441 43 L N -1.036 120.223 121.223 0.059 0.000 1.997 43 L HA -0.329 4.011 4.340 -0.000 0.000 0.227 43 L C 2.558 179.478 176.870 0.082 0.000 1.087 43 L CA 2.017 56.899 54.840 0.069 0.000 0.797 43 L CB -1.039 41.063 42.059 0.073 0.000 0.902 43 L HN 0.373 nan 8.230 nan 0.000 0.441 44 E N 0.249 120.498 120.200 0.082 0.000 2.072 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 44 E C 2.189 178.836 176.600 0.079 0.000 0.985 44 E CA 1.057 57.513 56.400 0.093 0.000 0.801 44 E CB -0.112 29.632 29.700 0.073 0.000 0.750 44 E HN 0.431 nan 8.360 nan 0.000 0.452 45 K N 0.698 121.130 120.400 0.053 0.000 2.077 45 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 45 K C 0.262 176.898 176.600 0.061 0.000 1.051 45 K CA 1.314 57.624 56.287 0.038 0.000 0.929 45 K CB -0.115 32.406 32.500 0.035 0.000 0.715 45 K HN 0.206 nan 8.250 nan 0.000 0.451 46 E N -0.660 119.587 120.200 0.079 0.000 2.278 46 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 46 E C -0.511 176.146 176.600 0.095 0.000 0.890 46 E CA -0.235 56.220 56.400 0.091 0.000 0.770 46 E CB 2.019 31.756 29.700 0.062 0.000 1.212 46 E HN 0.065 nan 8.360 nan 0.000 0.415 47 L N 2.191 123.481 121.223 0.112 0.000 1.472 47 L HA -0.188 4.152 4.340 -0.000 0.000 0.502 47 L C 0.985 177.908 176.870 0.089 0.000 0.761 47 L CA 1.437 56.325 54.840 0.080 0.000 2.594 47 L CB -1.528 40.577 42.059 0.076 0.000 1.065 47 L HN 0.629 nan 8.230 nan 0.000 0.597 48 Y N 2.278 122.591 120.300 0.022 0.000 2.205 48 Y HA -0.363 4.187 4.550 -0.000 0.000 0.277 48 Y C 2.241 178.150 175.900 0.014 0.000 1.251 48 Y CA 2.981 61.092 58.100 0.018 0.000 1.154 48 Y CB -1.196 37.273 38.460 0.015 0.000 0.949 48 Y HN 0.454 nan 8.280 nan 0.000 0.524 49 S N 0.952 116.458 115.700 -0.325 0.000 2.404 49 S HA -0.365 4.105 4.470 -0.000 0.000 0.230 49 S C 2.321 176.747 174.600 -0.289 0.000 1.046 49 S CA 2.076 60.039 58.200 -0.394 0.000 1.135 49 S CB -1.444 61.670 63.200 -0.143 0.000 1.056 49 S HN 0.766 nan 8.310 nan 0.000 0.426 50 A N 0.841 123.577 122.820 -0.141 0.000 2.084 50 A HA 0.276 4.596 4.320 -0.000 0.000 0.221 50 A C 1.485 179.013 177.584 -0.095 0.000 1.161 50 A CA 1.326 53.309 52.037 -0.089 0.000 0.653 50 A CB -1.239 17.739 19.000 -0.037 0.000 0.802 50 A HN 1.585 nan 8.150 nan 0.000 0.457 51 G N -0.425 108.302 108.800 -0.123 0.000 2.963 51 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.262 51 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.262 51 G C -0.126 174.782 174.900 0.015 0.000 1.043 51 G CA -0.171 44.885 45.100 -0.073 0.000 1.223 51 G HN 1.566 nan 8.290 nan 0.000 0.574 52 L N -0.052 121.207 121.223 0.059 0.000 2.505 52 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 52 L C 1.419 178.342 176.870 0.087 0.000 1.211 52 L CA -0.039 54.850 54.840 0.083 0.000 1.059 52 L CB 0.354 42.472 42.059 0.098 0.000 1.340 52 L HN 0.609 nan 8.230 nan 0.000 0.447 53 A N 3.946 126.814 122.820 0.079 0.000 2.259 53 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 53 A C 1.064 178.679 177.584 0.053 0.000 1.178 53 A CA 0.882 52.961 52.037 0.069 0.000 0.734 53 A CB -0.248 18.795 19.000 0.071 0.000 0.774 53 A HN 0.975 nan 8.150 nan 0.000 0.481 54 R N -3.619 116.912 120.500 0.051 0.000 3.000 54 R HA 0.386 4.726 4.340 -0.000 0.000 0.280 54 R C -2.516 173.800 176.300 0.027 0.000 0.950 54 R CA -0.328 55.774 56.100 0.003 0.000 0.822 54 R CB 0.258 30.480 30.300 -0.129 0.000 1.445 54 R HN 0.171 nan 8.270 nan 0.000 0.492 55 V N 2.149 122.069 119.914 0.010 0.000 2.735 55 V HA 0.213 4.333 4.120 -0.000 0.000 0.276 55 V C -1.656 174.467 176.094 0.048 0.000 1.083 55 V CA -0.686 61.646 62.300 0.053 0.000 0.923 55 V CB 1.490 33.359 31.823 0.077 0.000 1.053 55 V HN 0.701 nan 8.190 nan 0.000 0.471 56 D N 4.223 124.651 120.400 0.046 0.000 2.233 56 D HA 0.637 5.277 4.640 -0.000 0.000 0.240 56 D C -0.579 175.793 176.300 0.120 0.000 1.074 56 D CA -0.005 54.037 54.000 0.069 0.000 0.838 56 D CB 1.293 42.116 40.800 0.038 0.000 1.124 56 D HN 0.454 nan 8.370 nan 0.000 0.475 57 I N 3.306 123.972 120.570 0.160 0.000 2.439 57 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 57 I C 0.216 176.504 176.117 0.285 0.000 1.021 57 I CA -0.593 60.827 61.300 0.199 0.000 1.091 57 I CB 1.570 39.702 38.000 0.221 0.000 1.242 57 I HN 0.238 nan 8.210 nan 0.000 0.439 58 E N 5.990 126.319 120.200 0.213 0.000 2.281 58 E HA 0.762 5.112 4.350 -0.000 0.000 0.257 58 E C -0.881 175.815 176.600 0.161 0.000 0.971 58 E CA -1.003 55.534 56.400 0.229 0.000 0.839 58 E CB 2.655 32.438 29.700 0.139 0.000 1.238 58 E HN 0.459 nan 8.360 nan 0.000 0.412 59 R N -0.966 119.631 120.500 0.162 0.000 2.741 59 R HA 0.562 4.902 4.340 -0.000 0.000 0.276 59 R C -0.872 175.478 176.300 0.082 0.000 1.028 59 R CA -0.215 55.925 56.100 0.067 0.000 0.865 59 R CB 1.416 31.684 30.300 -0.053 0.000 1.268 59 R HN 0.538 nan 8.270 nan 0.000 0.475 60 A N -0.127 122.715 122.820 0.036 0.000 2.414 60 A HA 0.619 4.939 4.320 -0.000 0.000 0.165 60 A C -0.553 177.037 177.584 0.011 0.000 1.718 60 A CA 0.687 52.742 52.037 0.031 0.000 1.268 60 A CB 1.090 20.100 19.000 0.015 0.000 1.547 60 A HN 0.890 nan 8.150 nan 0.000 0.462 61 A N 0.237 123.053 122.820 -0.007 0.000 1.794 61 A HA 0.467 4.786 4.320 -0.000 0.000 0.248 61 A C -0.445 177.120 177.584 -0.031 0.000 1.467 61 A CA 0.410 52.437 52.037 -0.017 0.000 1.390 61 A CB -0.692 18.301 19.000 -0.012 0.000 1.000 61 A HN 1.095 nan 8.150 nan 0.000 0.703 62 D N 1.057 121.425 120.400 -0.053 0.000 3.293 62 D HA -0.115 4.525 4.640 -0.000 0.000 0.252 62 D C -0.429 175.842 176.300 -0.048 0.000 1.073 62 D CA 1.804 55.769 54.000 -0.058 0.000 0.957 62 D CB -0.844 39.931 40.800 -0.043 0.000 0.987 62 D HN 1.433 nan 8.370 nan 0.000 0.422 63 N N -0.474 118.191 118.700 -0.059 0.000 3.049 63 N HA 0.411 5.151 4.740 -0.000 0.000 0.244 63 N C -1.059 174.423 175.510 -0.047 0.000 1.203 63 N CA -0.232 52.795 53.050 -0.039 0.000 0.945 63 N CB 1.333 39.809 38.487 -0.018 0.000 1.616 63 N HN 0.302 nan 8.380 nan 0.000 0.505 64 V N -1.249 118.648 119.914 -0.028 0.000 2.495 64 V HA 0.885 5.005 4.120 -0.000 0.000 0.298 64 V C 1.097 177.202 176.094 0.017 0.000 1.031 64 V CA 0.051 62.340 62.300 -0.018 0.000 0.871 64 V CB 0.879 32.688 31.823 -0.024 0.000 0.988 64 V HN 1.016 nan 8.190 nan 0.000 0.432 65 A N 3.790 126.636 122.820 0.043 0.000 1.823 65 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 65 A C 1.656 179.280 177.584 0.066 0.000 1.225 65 A CA 2.082 54.157 52.037 0.065 0.000 0.604 65 A CB -0.717 18.340 19.000 0.095 0.000 0.878 65 A HN 2.035 nan 8.150 nan 0.000 0.450 66 V N -0.862 119.099 119.914 0.078 0.000 2.070 66 V HA -0.265 3.855 4.120 -0.000 0.000 0.100 66 V C 0.756 176.904 176.094 0.090 0.000 0.533 66 V CA 1.143 63.489 62.300 0.077 0.000 1.406 66 V CB -3.250 28.607 31.823 0.056 0.000 1.610 66 V HN 0.635 nan 8.190 nan 0.000 0.921 67 T N 1.438 116.055 114.554 0.106 0.000 2.867 67 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 67 T C 0.026 174.837 174.700 0.184 0.000 1.025 67 T CA 0.591 62.774 62.100 0.139 0.000 1.146 67 T CB 1.071 70.046 68.868 0.178 0.000 1.024 67 T HN 0.437 nan 8.240 nan 0.000 0.519 68 V N 4.644 124.667 119.914 0.182 0.000 2.444 68 V HA 0.225 4.345 4.120 -0.000 0.000 0.294 68 V C 0.258 176.503 176.094 0.252 0.000 1.022 68 V CA -0.810 61.605 62.300 0.192 0.000 0.850 68 V CB 1.365 33.255 31.823 0.111 0.000 0.992 68 V HN 0.940 nan 8.190 nan 0.000 0.426 69 H N 3.352 122.445 119.070 0.038 0.000 2.553 69 H HA 0.325 4.881 4.556 -0.000 0.000 0.222 69 H C 0.062 175.404 175.328 0.024 0.000 1.779 69 H CA -0.493 55.573 56.048 0.030 0.000 1.241 69 H CB 0.824 30.605 29.762 0.032 0.000 1.647 69 H HN 0.416 nan 8.280 nan 0.000 0.523 70 V N 0.681 120.659 119.914 0.107 0.000 3.385 70 V HA 0.084 4.204 4.120 -0.000 0.000 0.301 70 V C 1.237 177.352 176.094 0.034 0.000 1.082 70 V CA 0.490 62.825 62.300 0.058 0.000 1.085 70 V CB 1.454 33.295 31.823 0.030 0.000 1.152 70 V HN 0.689 nan 8.190 nan 0.000 0.465 71 A N 1.084 123.912 122.820 0.014 0.000 2.259 71 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 71 A C 1.171 178.749 177.584 -0.010 0.000 1.209 71 A CA 0.160 52.199 52.037 0.003 0.000 0.910 71 A CB 0.134 19.135 19.000 0.002 0.000 0.946 71 A HN 0.673 nan 8.150 nan 0.000 0.497 72 K N 1.060 121.451 120.400 -0.016 0.000 3.022 72 K HA 0.243 4.563 4.320 -0.000 0.000 0.178 72 K C -2.108 174.480 176.600 -0.019 0.000 1.089 72 K CA -1.636 54.638 56.287 -0.022 0.000 0.916 72 K CB 1.154 33.633 32.500 -0.036 0.000 1.159 72 K HN 0.107 nan 8.250 nan 0.000 0.592 73 P HA -0.137 nan 4.420 nan 0.000 0.217 73 P C 1.337 178.633 177.300 -0.008 0.000 1.150 73 P CA 1.299 64.394 63.100 -0.007 0.000 0.832 73 P CB 0.195 31.890 31.700 -0.008 0.000 0.787 74 G N 0.566 109.359 108.800 -0.011 0.000 2.517 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 74 G C 1.609 176.504 174.900 -0.009 0.000 1.109 74 G CA 1.001 46.095 45.100 -0.009 0.000 0.746 74 G HN 0.258 nan 8.290 nan 0.000 0.576 75 V N 0.687 120.593 119.914 -0.013 0.000 2.667 75 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 75 V C 2.900 178.992 176.094 -0.005 0.000 1.065 75 V CA 1.533 63.825 62.300 -0.013 0.000 1.083 75 V CB 0.019 31.826 31.823 -0.025 0.000 0.692 75 V HN 0.430 nan 8.190 nan 0.000 0.468 76 V N -1.728 118.186 119.914 -0.001 0.000 2.825 76 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 76 V C 2.060 178.158 176.094 0.007 0.000 1.068 76 V CA 0.968 63.272 62.300 0.007 0.000 1.088 76 V CB -0.305 31.526 31.823 0.013 0.000 0.733 76 V HN 0.363 nan 8.190 nan 0.000 0.468 77 I N 2.038 122.609 120.570 0.003 0.000 2.058 77 I HA 0.231 4.401 4.170 -0.000 0.000 0.235 77 I C 1.606 177.725 176.117 0.003 0.000 1.053 77 I CA 1.966 63.267 61.300 0.002 0.000 1.313 77 I CB -1.142 36.857 38.000 -0.002 0.000 1.039 77 I HN 0.671 nan 8.210 nan 0.000 0.396 78 G N 0.556 109.357 108.800 0.001 0.000 2.498 78 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.651 78 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.651 78 G C -0.417 174.483 174.900 0.000 0.000 1.284 78 G CA -0.395 44.706 45.100 0.002 0.000 0.950 78 G HN 0.581 nan 8.290 nan 0.000 0.511 79 R N 0.440 120.941 120.500 0.001 0.000 2.343 79 R HA 0.481 4.821 4.340 -0.000 0.000 0.326 79 R C 1.363 177.663 176.300 0.000 0.000 1.055 79 R CA 0.627 56.727 56.100 -0.000 0.000 0.961 79 R CB 0.475 30.775 30.300 0.000 0.000 0.978 79 R HN 2.622 nan 8.270 nan 0.000 0.443 80 G N 2.134 110.934 108.800 -0.001 0.000 2.377 80 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.250 80 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.250 80 G C 0.683 175.583 174.900 -0.000 0.000 1.039 80 G CA 0.167 45.267 45.100 -0.001 0.000 0.625 80 G HN 1.698 nan 8.290 nan 0.000 0.526 81 G N -0.734 108.066 108.800 0.001 0.000 2.610 81 G HA2 0.199 4.159 3.960 -0.000 0.000 0.136 81 G HA3 0.199 4.159 3.960 -0.000 0.000 0.136 81 G C -0.044 174.858 174.900 0.003 0.000 1.070 81 G CA 0.804 45.905 45.100 0.002 0.000 0.812 81 G HN 0.923 nan 8.290 nan 0.000 0.495 82 E N -0.999 119.203 120.200 0.003 0.000 2.583 82 E HA 0.178 4.528 4.350 -0.000 0.000 0.213 82 E C 1.970 178.573 176.600 0.006 0.000 0.989 82 E CA -0.290 56.113 56.400 0.004 0.000 0.991 82 E CB 0.722 30.424 29.700 0.003 0.000 1.040 82 E HN 0.357 nan 8.360 nan 0.000 0.481 83 R N 1.647 122.151 120.500 0.007 0.000 2.066 83 R HA 0.083 4.423 4.340 -0.000 0.000 0.224 83 R C 2.133 178.440 176.300 0.011 0.000 1.122 83 R CA 0.744 56.849 56.100 0.009 0.000 0.974 83 R CB -0.363 29.943 30.300 0.009 0.000 0.871 83 R HN 0.230 nan 8.270 nan 0.000 0.435 84 I N 0.505 121.081 120.570 0.011 0.000 2.248 84 I HA -0.333 3.836 4.170 -0.000 0.000 0.248 84 I C 1.784 177.908 176.117 0.012 0.000 1.107 84 I CA 1.533 62.841 61.300 0.013 0.000 1.373 84 I CB -0.091 37.916 38.000 0.012 0.000 1.055 84 I HN 0.172 nan 8.210 nan 0.000 0.418 85 R N 0.795 121.300 120.500 0.010 0.000 2.096 85 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 85 R C 2.310 178.616 176.300 0.009 0.000 1.139 85 R CA 2.150 58.255 56.100 0.008 0.000 0.952 85 R CB -1.278 29.026 30.300 0.006 0.000 0.854 85 R HN 0.630 nan 8.270 nan 0.000 0.436 86 V N -1.227 118.693 119.914 0.010 0.000 2.490 86 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 86 V C 1.890 177.992 176.094 0.014 0.000 1.061 86 V CA 1.595 63.902 62.300 0.011 0.000 1.064 86 V CB -0.541 31.290 31.823 0.012 0.000 0.670 86 V HN 0.209 nan 8.190 nan 0.000 0.461 87 L N -0.128 121.105 121.223 0.016 0.000 1.993 87 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 87 L C 3.031 179.912 176.870 0.018 0.000 1.074 87 L CA 2.103 56.955 54.840 0.020 0.000 0.746 87 L CB -0.874 41.199 42.059 0.023 0.000 0.896 87 L HN 0.153 nan 8.230 nan 0.000 0.435 88 R N 0.081 120.590 120.500 0.015 0.000 2.228 88 R HA -0.291 4.049 4.340 -0.000 0.000 0.264 88 R C 2.050 178.355 176.300 0.010 0.000 1.179 88 R CA 1.963 58.071 56.100 0.012 0.000 0.998 88 R CB -0.465 29.840 30.300 0.010 0.000 0.885 88 R HN 0.381 nan 8.270 nan 0.000 0.466 89 E N 1.093 121.299 120.200 0.010 0.000 1.992 89 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 89 E C 1.623 178.229 176.600 0.009 0.000 1.007 89 E CA 1.841 58.246 56.400 0.008 0.000 0.857 89 E CB -0.177 29.528 29.700 0.009 0.000 0.796 89 E HN 0.116 nan 8.360 nan 0.000 0.486 90 E N 0.803 121.011 120.200 0.013 0.000 2.196 90 E HA -0.273 4.077 4.350 -0.000 0.000 0.222 90 E C 2.321 178.930 176.600 0.014 0.000 1.072 90 E CA 1.919 58.328 56.400 0.015 0.000 0.902 90 E CB -1.121 28.591 29.700 0.020 0.000 0.780 90 E HN 0.483 nan 8.360 nan 0.000 0.467 91 L N 0.128 121.360 121.223 0.015 0.000 1.971 91 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 91 L C 2.579 179.452 176.870 0.004 0.000 1.072 91 L CA 1.945 56.792 54.840 0.013 0.000 0.758 91 L CB -0.840 41.227 42.059 0.014 0.000 0.889 91 L HN 0.131 nan 8.230 nan 0.000 0.433 92 A N -0.278 122.544 122.820 0.002 0.000 2.016 92 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 92 A C 2.295 179.878 177.584 -0.002 0.000 1.162 92 A CA 1.026 53.061 52.037 -0.003 0.000 0.662 92 A CB -0.399 18.599 19.000 -0.003 0.000 0.812 92 A HN 0.340 nan 8.150 nan 0.000 0.450 93 K N -0.256 120.145 120.400 0.002 0.000 2.585 93 K HA -0.050 4.270 4.320 -0.000 0.000 0.194 93 K C 0.753 177.355 176.600 0.003 0.000 1.037 93 K CA 1.289 57.578 56.287 0.003 0.000 0.964 93 K CB -0.208 32.295 32.500 0.007 0.000 0.787 93 K HN 0.560 nan 8.250 nan 0.000 0.488 94 L N -5.285 115.940 121.223 0.002 0.000 3.888 94 L HA 0.355 4.695 4.340 -0.000 0.000 0.369 94 L C -0.733 176.135 176.870 -0.003 0.000 1.200 94 L CA -0.517 54.325 54.840 0.003 0.000 1.268 94 L CB 1.152 43.216 42.059 0.009 0.000 1.573 94 L HN -0.240 nan 8.230 nan 0.000 0.632 95 T N 0.845 115.395 114.554 -0.007 0.000 3.187 95 T HA 0.534 4.884 4.350 -0.000 0.000 0.328 95 T C 0.661 175.349 174.700 -0.020 0.000 0.951 95 T CA -0.149 61.941 62.100 -0.017 0.000 1.049 95 T CB 1.494 70.350 68.868 -0.021 0.000 1.015 95 T HN 0.223 nan 8.240 nan 0.000 0.461 96 G N 2.447 111.234 108.800 -0.023 0.000 3.318 96 G HA2 0.121 4.081 3.960 -0.000 0.000 0.230 96 G HA3 0.121 4.081 3.960 -0.000 0.000 0.230 96 G C 0.407 175.291 174.900 -0.027 0.000 1.317 96 G CA 0.150 45.237 45.100 -0.022 0.000 1.197 96 G HN 0.471 nan 8.290 nan 0.000 0.514 97 K N -0.137 120.243 120.400 -0.032 0.000 2.416 97 K HA 0.200 4.520 4.320 -0.000 0.000 0.244 97 K C 0.312 176.893 176.600 -0.032 0.000 1.044 97 K CA -1.022 55.241 56.287 -0.040 0.000 0.972 97 K CB 0.494 32.958 32.500 -0.060 0.000 1.286 97 K HN 0.002 nan 8.250 nan 0.000 0.500 98 N N 1.961 120.640 118.700 -0.035 0.000 2.454 98 N HA -0.002 4.738 4.740 -0.000 0.000 0.285 98 N C -0.823 174.674 175.510 -0.020 0.000 1.233 98 N CA -0.036 52.999 53.050 -0.025 0.000 1.036 98 N CB -0.067 38.405 38.487 -0.026 0.000 1.423 98 N HN 0.358 nan 8.380 nan 0.000 0.495 99 V N 2.075 121.981 119.914 -0.013 0.000 2.267 99 V HA 0.551 4.671 4.120 -0.000 0.000 0.254 99 V C 0.968 177.063 176.094 0.002 0.000 1.144 99 V CA -0.982 61.315 62.300 -0.006 0.000 0.992 99 V CB -0.361 31.459 31.823 -0.004 0.000 1.199 99 V HN 0.505 nan 8.190 nan 0.000 0.493 100 A N 5.081 127.904 122.820 0.006 0.000 2.829 100 A HA 0.967 5.286 4.320 -0.000 0.000 0.248 100 A C -0.098 177.497 177.584 0.019 0.000 1.654 100 A CA -0.874 51.170 52.037 0.012 0.000 0.860 100 A CB 0.972 19.980 19.000 0.014 0.000 1.696 100 A HN 1.173 nan 8.150 nan 0.000 0.576 101 L N -0.452 120.785 121.223 0.024 0.000 4.849 101 L HA 0.118 4.458 4.340 -0.000 0.000 0.254 101 L C -1.791 175.095 176.870 0.027 0.000 1.090 101 L CA -0.471 54.387 54.840 0.030 0.000 1.121 101 L CB 0.744 42.819 42.059 0.026 0.000 1.875 101 L HN 0.889 nan 8.230 nan 0.000 0.526 102 N N 1.802 120.523 118.700 0.035 0.000 2.906 102 N HA 0.738 5.478 4.740 -0.000 0.000 0.327 102 N C -0.608 174.918 175.510 0.027 0.000 1.344 102 N CA -0.405 52.660 53.050 0.025 0.000 0.823 102 N CB 2.469 40.971 38.487 0.026 0.000 1.351 102 N HN 0.288 nan 8.380 nan 0.000 0.604 103 V N 0.846 120.765 119.914 0.009 0.000 3.845 103 V HA 0.047 4.167 4.120 -0.000 0.000 0.603 103 V C -0.056 176.017 176.094 -0.035 0.000 1.846 103 V CA -0.430 61.874 62.300 0.006 0.000 2.544 103 V CB 0.639 32.467 31.823 0.007 0.000 1.176 103 V HN 0.525 nan 8.190 nan 0.000 0.653 104 Q N 2.836 122.584 119.800 -0.086 0.000 2.604 104 Q HA -0.102 4.237 4.340 -0.000 0.000 0.307 104 Q C 0.568 176.455 176.000 -0.188 0.000 1.208 104 Q CA 0.884 56.571 55.803 -0.193 0.000 1.059 104 Q CB 0.155 28.653 28.738 -0.401 0.000 1.127 104 Q HN 0.840 nan 8.270 nan 0.000 0.425 105 E N 1.870 122.009 120.200 -0.100 0.000 2.442 105 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 105 E C -1.002 175.561 176.600 -0.061 0.000 1.148 105 E CA -0.190 56.175 56.400 -0.059 0.000 0.976 105 E CB 0.731 30.408 29.700 -0.038 0.000 0.967 105 E HN 0.339 nan 8.360 nan 0.000 0.454 106 V N 3.844 123.747 119.914 -0.018 0.000 2.350 106 V HA 0.023 4.143 4.120 -0.000 0.000 0.285 106 V C 0.413 176.506 176.094 -0.002 0.000 1.014 106 V CA -0.583 61.718 62.300 0.002 0.000 0.831 106 V CB 1.234 33.082 31.823 0.041 0.000 1.000 106 V HN 0.706 nan 8.190 nan 0.000 0.433 107 Q N 2.311 122.107 119.800 -0.007 0.000 2.020 107 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 107 Q C 1.150 177.148 176.000 -0.004 0.000 0.982 107 Q CA 1.515 57.313 55.803 -0.008 0.000 0.838 107 Q CB -0.116 28.617 28.738 -0.009 0.000 0.899 107 Q HN 0.644 nan 8.270 nan 0.000 0.423 108 N N 0.054 118.754 118.700 0.000 0.000 2.609 108 N HA 0.164 4.904 4.740 -0.000 0.000 0.234 108 N C -2.269 173.243 175.510 0.003 0.000 1.001 108 N CA -1.697 51.353 53.050 -0.001 0.000 0.926 108 N CB 1.345 39.831 38.487 -0.003 0.000 1.130 108 N HN -0.093 nan 8.380 nan 0.000 0.510 109 P HA 0.036 nan 4.420 nan 0.000 0.225 109 P C 0.793 178.090 177.300 -0.005 0.000 1.156 109 P CA 0.562 63.661 63.100 -0.002 0.000 0.787 109 P CB 0.635 32.330 31.700 -0.009 0.000 0.802 110 N N 0.014 118.710 118.700 -0.007 0.000 2.030 110 N HA -0.094 4.646 4.740 -0.000 0.000 0.194 110 N C 1.832 177.338 175.510 -0.006 0.000 1.074 110 N CA 1.141 54.185 53.050 -0.010 0.000 0.860 110 N CB -1.278 37.202 38.487 -0.011 0.000 1.055 110 N HN 0.040 nan 8.380 nan 0.000 0.429 111 L N 0.810 122.031 121.223 -0.003 0.000 2.113 111 L HA -0.199 4.141 4.340 -0.000 0.000 0.221 111 L C 1.223 178.097 176.870 0.007 0.000 1.084 111 L CA 0.912 55.753 54.840 0.002 0.000 0.787 111 L CB -1.030 41.029 42.059 -0.000 0.000 0.893 111 L HN 0.125 nan 8.230 nan 0.000 0.440 112 S N 0.044 115.750 115.700 0.009 0.000 2.611 112 S HA 0.236 4.706 4.470 -0.000 0.000 0.317 112 S C 1.210 175.810 174.600 0.000 0.000 1.208 112 S CA 0.085 58.294 58.200 0.014 0.000 1.217 112 S CB 0.973 64.186 63.200 0.023 0.000 1.085 112 S HN 0.309 nan 8.310 nan 0.000 0.529 113 A N 8.332 131.148 122.820 -0.007 0.000 1.849 113 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 113 A C -0.321 177.231 177.584 -0.053 0.000 1.202 113 A CA 1.555 53.566 52.037 -0.043 0.000 0.629 113 A CB -1.976 16.979 19.000 -0.075 0.000 0.834 113 A HN 0.687 nan 8.150 nan 0.000 0.447 114 P HA -0.181 nan 4.420 nan 0.000 0.218 114 P C 1.234 178.530 177.300 -0.006 0.000 1.147 114 P CA 1.161 64.257 63.100 -0.007 0.000 0.827 114 P CB -0.129 31.598 31.700 0.044 0.000 0.778 115 L N -2.076 119.145 121.223 -0.004 0.000 2.127 115 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 115 L C 2.245 179.101 176.870 -0.023 0.000 1.080 115 L CA 0.891 55.729 54.840 -0.004 0.000 0.768 115 L CB -0.979 41.078 42.059 -0.003 0.000 0.924 115 L HN -0.165 nan 8.230 nan 0.000 0.444 116 V N 0.343 120.236 119.914 -0.034 0.000 2.490 116 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 116 V C 2.677 178.732 176.094 -0.066 0.000 1.061 116 V CA 1.669 63.942 62.300 -0.046 0.000 1.064 116 V CB -1.036 30.761 31.823 -0.045 0.000 0.670 116 V HN 0.432 nan 8.190 nan 0.000 0.461 117 A N -0.345 122.424 122.820 -0.086 0.000 1.840 117 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 117 A C 2.204 179.720 177.584 -0.115 0.000 1.198 117 A CA 1.527 53.487 52.037 -0.129 0.000 0.608 117 A CB -0.553 18.334 19.000 -0.187 0.000 0.839 117 A HN 0.520 nan 8.150 nan 0.000 0.443 118 Q N -0.681 119.074 119.800 -0.074 0.000 2.197 118 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 118 Q C 2.288 178.291 176.000 0.006 0.000 0.984 118 Q CA 1.483 57.279 55.803 -0.011 0.000 0.869 118 Q CB -0.193 28.600 28.738 0.093 0.000 0.906 118 Q HN 0.580 nan 8.270 nan 0.000 0.426 119 R N -0.086 120.404 120.500 -0.017 0.000 2.127 119 R HA -0.204 4.136 4.340 -0.000 0.000 0.228 119 R C 2.228 178.514 176.300 -0.023 0.000 1.125 119 R CA 2.005 58.094 56.100 -0.018 0.000 0.904 119 R CB -0.567 29.712 30.300 -0.036 0.000 0.831 119 R HN 0.123 nan 8.270 nan 0.000 0.431 120 V N 0.945 120.826 119.914 -0.055 0.000 2.219 120 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 120 V C 2.456 178.527 176.094 -0.039 0.000 1.053 120 V CA 2.101 64.359 62.300 -0.069 0.000 1.009 120 V CB -1.069 30.702 31.823 -0.087 0.000 0.636 120 V HN 0.650 nan 8.190 nan 0.000 0.445 121 A N -0.640 122.147 122.820 -0.056 0.000 1.969 121 A HA -0.398 3.921 4.320 -0.000 0.000 0.223 121 A C 2.125 179.711 177.584 0.004 0.000 1.218 121 A CA 2.732 54.738 52.037 -0.052 0.000 0.667 121 A CB -0.685 18.252 19.000 -0.105 0.000 0.826 121 A HN 0.719 nan 8.150 nan 0.000 0.472 122 E N -0.954 119.266 120.200 0.034 0.000 2.015 122 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 122 E C 2.294 178.960 176.600 0.110 0.000 0.991 122 E CA 1.148 57.593 56.400 0.075 0.000 0.802 122 E CB -0.301 29.454 29.700 0.092 0.000 0.759 122 E HN 0.763 nan 8.360 nan 0.000 0.447 123 Q N 0.242 120.122 119.800 0.134 0.000 2.290 123 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 123 Q C 2.192 178.365 176.000 0.287 0.000 0.991 123 Q CA 1.240 57.219 55.803 0.294 0.000 0.893 123 Q CB -0.290 28.502 28.738 0.090 0.000 0.913 123 Q HN 0.413 nan 8.270 nan 0.000 0.428 124 I N 0.387 121.047 120.570 0.150 0.000 2.277 124 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 124 I C 1.913 178.118 176.117 0.146 0.000 1.094 124 I CA 0.935 62.324 61.300 0.149 0.000 1.393 124 I CB -0.164 37.891 38.000 0.091 0.000 1.078 124 I HN 0.157 nan 8.210 nan 0.000 0.417 125 E N 0.981 121.234 120.200 0.088 0.000 2.333 125 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 125 E C 0.508 177.149 176.600 0.069 0.000 1.007 125 E CA 0.683 57.112 56.400 0.047 0.000 0.845 125 E CB -0.018 29.695 29.700 0.021 0.000 0.766 125 E HN 0.448 nan 8.360 nan 0.000 0.507 126 R N 1.432 121.995 120.500 0.105 0.000 3.050 126 R HA 0.249 4.589 4.340 -0.000 0.000 0.275 126 R C -0.873 175.489 176.300 0.103 0.000 1.373 126 R CA -0.643 55.510 56.100 0.087 0.000 1.612 126 R CB 0.367 30.717 30.300 0.082 0.000 1.218 126 R HN -0.113 nan 8.270 nan 0.000 0.621 127 R N 1.223 121.794 120.500 0.118 0.000 4.065 127 R HA -0.226 4.114 4.340 -0.000 0.000 0.119 127 R C -0.818 175.553 176.300 0.118 0.000 0.446 127 R CA 1.039 57.213 56.100 0.123 0.000 0.769 127 R CB -0.881 29.461 30.300 0.070 0.000 1.349 127 R HN 0.475 nan 8.270 nan 0.000 0.307 128 F N -0.411 119.564 119.950 0.041 0.000 2.664 128 F HA 0.594 5.121 4.527 -0.000 0.000 0.317 128 F C -0.247 175.562 175.800 0.015 0.000 1.108 128 F CA -1.592 56.422 58.000 0.023 0.000 0.957 128 F CB 1.605 40.617 39.000 0.021 0.000 1.365 128 F HN 0.418 nan 8.300 nan 0.000 0.475 129 A N 2.570 125.712 122.820 0.536 0.000 2.539 129 A HA 0.381 4.701 4.320 -0.000 0.000 0.306 129 A C 0.737 178.333 177.584 0.020 0.000 1.392 129 A CA -0.330 51.822 52.037 0.190 0.000 1.060 129 A CB -0.321 18.785 19.000 0.176 0.000 1.134 129 A HN 0.677 nan 8.150 nan 0.000 0.542 130 V N 3.055 122.982 119.914 0.022 0.000 2.363 130 V HA -0.333 3.787 4.120 -0.000 0.000 0.254 130 V C 2.618 178.681 176.094 -0.052 0.000 1.074 130 V CA 2.635 64.921 62.300 -0.023 0.000 1.069 130 V CB -1.042 30.786 31.823 0.009 0.000 0.659 130 V HN 0.959 nan 8.190 nan 0.000 0.455 131 R N 0.527 121.011 120.500 -0.027 0.000 2.107 131 R HA -0.151 4.189 4.340 -0.000 0.000 0.223 131 R C 2.522 178.780 176.300 -0.070 0.000 1.138 131 R CA 2.182 58.263 56.100 -0.031 0.000 0.900 131 R CB -0.827 29.469 30.300 -0.007 0.000 0.814 131 R HN 0.446 nan 8.270 nan 0.000 0.437 132 R N 0.144 120.607 120.500 -0.063 0.000 2.162 132 R HA -0.307 4.033 4.340 -0.000 0.000 0.245 132 R C 1.942 178.127 176.300 -0.192 0.000 1.129 132 R CA 2.490 58.533 56.100 -0.094 0.000 0.940 132 R CB -0.905 29.365 30.300 -0.049 0.000 0.875 132 R HN 0.388 nan 8.270 nan 0.000 0.437 133 A N 1.583 124.209 122.820 -0.323 0.000 1.887 133 A HA -0.299 4.021 4.320 -0.000 0.000 0.225 133 A C 2.196 179.634 177.584 -0.243 0.000 1.464 133 A CA 2.493 54.276 52.037 -0.423 0.000 0.717 133 A CB -0.971 17.799 19.000 -0.383 0.000 0.848 133 A HN 0.483 nan 8.150 nan 0.000 0.477 134 I N -0.590 119.879 120.570 -0.168 0.000 2.118 134 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 134 I C 2.389 178.432 176.117 -0.123 0.000 1.070 134 I CA 1.884 63.106 61.300 -0.130 0.000 1.327 134 I CB -1.534 36.399 38.000 -0.111 0.000 1.034 134 I HN 0.324 nan 8.210 nan 0.000 0.405 135 K N 0.956 121.286 120.400 -0.116 0.000 2.032 135 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 135 K C 2.099 178.644 176.600 -0.091 0.000 1.054 135 K CA 1.868 58.097 56.287 -0.097 0.000 0.941 135 K CB -0.583 31.870 32.500 -0.078 0.000 0.720 135 K HN 0.537 nan 8.250 nan 0.000 0.449 136 Q N -0.342 119.395 119.800 -0.106 0.000 2.096 136 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 136 Q C 2.165 178.114 176.000 -0.085 0.000 0.982 136 Q CA 1.615 57.363 55.803 -0.092 0.000 0.850 136 Q CB -0.260 28.406 28.738 -0.120 0.000 0.901 136 Q HN 0.385 nan 8.270 nan 0.000 0.422 137 A N 0.457 123.215 122.820 -0.104 0.000 1.883 137 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 137 A C 2.348 179.891 177.584 -0.068 0.000 1.186 137 A CA 1.583 53.569 52.037 -0.085 0.000 0.624 137 A CB -0.792 18.150 19.000 -0.096 0.000 0.822 137 A HN 0.229 nan 8.150 nan 0.000 0.444 138 V N -0.232 119.636 119.914 -0.077 0.000 2.548 138 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 138 V C 2.670 178.732 176.094 -0.053 0.000 1.055 138 V CA 2.164 64.423 62.300 -0.068 0.000 1.065 138 V CB -0.609 31.158 31.823 -0.094 0.000 0.681 138 V HN 0.697 nan 8.190 nan 0.000 0.462 139 Q N 0.235 120.002 119.800 -0.055 0.000 2.197 139 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 139 Q C 2.144 178.125 176.000 -0.032 0.000 0.984 139 Q CA 1.822 57.601 55.803 -0.041 0.000 0.869 139 Q CB -0.188 28.525 28.738 -0.040 0.000 0.906 139 Q HN 0.558 nan 8.270 nan 0.000 0.426 140 R N -1.443 119.036 120.500 -0.034 0.000 2.060 140 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 140 R C 2.124 178.412 176.300 -0.021 0.000 1.200 140 R CA 1.145 57.229 56.100 -0.026 0.000 0.935 140 R CB -0.664 29.619 30.300 -0.029 0.000 0.814 140 R HN 0.127 nan 8.270 nan 0.000 0.460 141 V N 1.489 121.391 119.914 -0.021 0.000 2.409 141 V HA -0.375 3.745 4.120 -0.000 0.000 0.261 141 V C 2.207 178.298 176.094 -0.005 0.000 1.099 141 V CA 1.728 64.022 62.300 -0.010 0.000 1.100 141 V CB -0.388 31.432 31.823 -0.006 0.000 0.677 141 V HN 0.426 nan 8.190 nan 0.000 0.460 142 M N -1.492 118.102 119.600 -0.010 0.000 2.466 142 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 142 M C 2.101 178.397 176.300 -0.007 0.000 1.122 142 M CA 1.255 56.552 55.300 -0.005 0.000 1.157 142 M CB -0.789 31.806 32.600 -0.008 0.000 1.352 142 M HN 0.563 nan 8.290 nan 0.000 0.464 143 E N 0.056 120.249 120.200 -0.012 0.000 2.047 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 143 E C 1.750 178.344 176.600 -0.010 0.000 0.987 143 E CA 1.502 57.895 56.400 -0.011 0.000 0.799 143 E CB -0.027 29.666 29.700 -0.012 0.000 0.752 143 E HN 0.280 nan 8.360 nan 0.000 0.449 144 S N -0.136 115.557 115.700 -0.011 0.000 2.571 144 S HA -0.020 4.450 4.470 -0.000 0.000 0.245 144 S C 0.813 175.406 174.600 -0.012 0.000 0.976 144 S CA 0.957 59.151 58.200 -0.011 0.000 0.954 144 S CB -0.997 62.196 63.200 -0.011 0.000 0.756 144 S HN 0.624 nan 8.310 nan 0.000 0.535 145 G N 0.298 109.091 108.800 -0.011 0.000 2.531 145 G HA2 0.078 4.038 3.960 -0.000 0.000 0.283 145 G HA3 0.078 4.038 3.960 -0.000 0.000 0.283 145 G C 0.086 174.973 174.900 -0.021 0.000 1.068 145 G CA 0.053 45.145 45.100 -0.014 0.000 1.273 145 G HN 0.954 nan 8.290 nan 0.000 0.532 146 A N 0.953 123.764 122.820 -0.015 0.000 3.934 146 A HA 1.004 5.324 4.320 -0.000 0.000 0.163 146 A C 1.239 178.810 177.584 -0.021 0.000 1.103 146 A CA 0.493 52.516 52.037 -0.024 0.000 1.170 146 A CB 0.676 19.681 19.000 0.008 0.000 1.564 146 A HN 0.557 nan 8.150 nan 0.000 0.705 147 K N -1.039 119.378 120.400 0.029 0.000 2.618 147 K HA 0.308 4.628 4.320 -0.000 0.000 0.205 147 K C -0.293 176.474 176.600 0.279 0.000 1.445 147 K CA 0.835 57.191 56.287 0.117 0.000 1.034 147 K CB 1.138 33.636 32.500 -0.003 0.000 1.209 147 K HN 1.325 nan 8.250 nan 0.000 0.627 148 G N 0.774 109.697 108.800 0.205 0.000 2.219 148 G HA2 0.480 4.440 3.960 -0.000 0.000 0.304 148 G HA3 0.480 4.440 3.960 -0.000 0.000 0.304 148 G C -1.430 173.542 174.900 0.119 0.000 1.712 148 G CA -0.189 45.012 45.100 0.168 0.000 0.905 148 G HN 0.154 nan 8.290 nan 0.000 0.706 149 A N 1.463 124.308 122.820 0.041 0.000 2.282 149 A HA 1.042 5.362 4.320 -0.000 0.000 0.324 149 A C 0.109 177.682 177.584 -0.019 0.000 1.119 149 A CA -0.679 51.367 52.037 0.015 0.000 0.880 149 A CB 1.929 20.915 19.000 -0.024 0.000 1.294 149 A HN 1.385 nan 8.150 nan 0.000 0.493 150 K N -0.447 119.939 120.400 -0.024 0.000 2.619 150 K HA 0.397 4.717 4.320 -0.000 0.000 0.279 150 K C -2.333 174.264 176.600 -0.006 0.000 1.071 150 K CA -0.253 55.998 56.287 -0.060 0.000 1.039 150 K CB 1.144 33.633 32.500 -0.020 0.000 1.392 150 K HN 0.603 nan 8.250 nan 0.000 0.427 151 V N 5.545 125.418 119.914 -0.068 0.000 2.462 151 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 151 V C 0.004 176.095 176.094 -0.006 0.000 1.020 151 V CA -0.772 61.514 62.300 -0.024 0.000 0.857 151 V CB 1.151 32.938 31.823 -0.058 0.000 1.013 151 V HN 0.625 nan 8.190 nan 0.000 0.431 152 I N 4.070 124.679 120.570 0.066 0.000 2.472 152 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 152 I C 0.158 176.325 176.117 0.084 0.000 1.016 152 I CA -0.399 60.961 61.300 0.100 0.000 1.348 152 I CB 1.783 39.876 38.000 0.155 0.000 1.417 152 I HN 0.407 nan 8.210 nan 0.000 0.521 153 V N 3.647 123.612 119.914 0.085 0.000 2.793 153 V HA 0.081 4.201 4.120 -0.000 0.000 0.361 153 V C 0.323 176.468 176.094 0.085 0.000 1.298 153 V CA -0.634 61.708 62.300 0.071 0.000 1.343 153 V CB -0.152 31.695 31.823 0.040 0.000 1.410 153 V HN 0.865 nan 8.190 nan 0.000 0.656 154 S N 0.703 116.464 115.700 0.102 0.000 2.572 154 S HA 0.643 5.113 4.470 -0.000 0.000 0.267 154 S C 0.673 175.328 174.600 0.092 0.000 1.361 154 S CA 0.623 58.877 58.200 0.091 0.000 1.009 154 S CB 1.202 64.457 63.200 0.091 0.000 0.888 154 S HN 2.043 nan 8.310 nan 0.000 0.553 155 G N 0.725 109.572 108.800 0.079 0.000 2.525 155 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.685 155 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.685 155 G C -0.655 174.295 174.900 0.082 0.000 1.290 155 G CA -0.956 44.196 45.100 0.087 0.000 0.915 155 G HN 0.815 nan 8.290 nan 0.000 0.548 156 R N 0.099 120.659 120.500 0.101 0.000 3.400 156 R HA 0.053 4.393 4.340 -0.000 0.000 0.194 156 R C 1.033 177.347 176.300 0.023 0.000 1.676 156 R CA 0.236 56.378 56.100 0.070 0.000 1.105 156 R CB -0.937 29.436 30.300 0.122 0.000 1.241 156 R HN 0.401 nan 8.270 nan 0.000 0.643 157 I N 0.547 121.125 120.570 0.014 0.000 2.754 157 I HA -0.031 4.139 4.170 -0.000 0.000 0.285 157 I C 1.570 177.642 176.117 -0.074 0.000 1.166 157 I CA 0.680 61.977 61.300 -0.004 0.000 1.417 157 I CB 0.607 38.616 38.000 0.014 0.000 1.382 157 I HN 0.681 nan 8.210 nan 0.000 0.588 158 G N 4.204 112.950 108.800 -0.089 0.000 2.258 158 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.274 158 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.274 158 G C 1.096 175.844 174.900 -0.252 0.000 1.021 158 G CA 0.694 45.720 45.100 -0.123 0.000 0.798 158 G HN 1.572 nan 8.290 nan 0.000 0.507 159 G N -0.788 107.702 108.800 -0.517 0.000 2.413 159 G HA2 0.024 3.984 3.960 -0.000 0.000 0.259 159 G HA3 0.024 3.984 3.960 -0.000 0.000 0.259 159 G C 1.359 176.046 174.900 -0.356 0.000 1.003 159 G CA 1.681 46.304 45.100 -0.795 0.000 0.629 159 G HN 2.413 nan 8.290 nan 0.000 0.548 160 A N 0.097 122.800 122.820 -0.195 0.000 2.614 160 A HA 0.374 4.694 4.320 -0.000 0.000 0.231 160 A C 1.174 178.721 177.584 -0.062 0.000 1.076 160 A CA 1.544 53.524 52.037 -0.096 0.000 0.767 160 A CB 0.057 19.020 19.000 -0.061 0.000 1.012 160 A HN 0.646 nan 8.150 nan 0.000 0.512 161 E N -0.667 119.517 120.200 -0.026 0.000 2.482 161 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 161 E C 0.413 177.018 176.600 0.008 0.000 1.047 161 E CA 0.091 56.492 56.400 0.003 0.000 0.869 161 E CB 0.126 29.832 29.700 0.010 0.000 0.836 161 E HN 0.629 nan 8.360 nan 0.000 0.520 162 Q N 0.474 120.273 119.800 -0.003 0.000 2.314 162 Q HA 0.251 4.591 4.340 -0.000 0.000 0.258 162 Q C -1.191 174.815 176.000 0.010 0.000 0.954 162 Q CA -0.160 55.645 55.803 0.003 0.000 0.890 162 Q CB 1.369 30.105 28.738 -0.003 0.000 1.210 162 Q HN 0.140 nan 8.270 nan 0.000 0.410 163 A N 5.918 128.748 122.820 0.016 0.000 2.437 163 A HA 0.468 4.788 4.320 -0.000 0.000 0.303 163 A C -0.505 177.091 177.584 0.019 0.000 1.324 163 A CA -0.312 51.740 52.037 0.024 0.000 0.983 163 A CB -0.086 18.929 19.000 0.024 0.000 1.142 163 A HN 0.727 nan 8.150 nan 0.000 0.541 164 R N 1.362 121.876 120.500 0.024 0.000 2.803 164 R HA 0.660 5.000 4.340 -0.000 0.000 0.276 164 R C -1.056 175.266 176.300 0.037 0.000 0.978 164 R CA -0.680 55.433 56.100 0.023 0.000 0.939 164 R CB 1.929 32.239 30.300 0.017 0.000 1.179 164 R HN 0.478 nan 8.270 nan 0.000 0.472 165 T N 1.460 116.038 114.554 0.040 0.000 2.788 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.296 165 T C -0.654 174.098 174.700 0.087 0.000 1.009 165 T CA -0.538 61.599 62.100 0.061 0.000 0.949 165 T CB 1.178 70.076 68.868 0.049 0.000 0.946 165 T HN 0.366 nan 8.240 nan 0.000 0.453 166 E N 2.811 123.069 120.200 0.097 0.000 2.052 166 E HA 0.270 4.620 4.350 -0.000 0.000 0.283 166 E C -1.183 175.519 176.600 0.170 0.000 1.071 166 E CA -0.628 55.841 56.400 0.114 0.000 0.851 166 E CB 0.318 30.057 29.700 0.066 0.000 1.066 166 E HN 0.583 nan 8.360 nan 0.000 0.396 167 W N 4.359 125.649 121.300 -0.016 0.000 2.381 167 W HA 0.619 5.279 4.660 -0.000 0.000 0.329 167 W C -0.949 175.556 176.519 -0.024 0.000 1.157 167 W CA -0.285 57.046 57.345 -0.023 0.000 1.240 167 W CB 0.999 30.440 29.460 -0.031 0.000 1.199 167 W HN 0.564 nan 8.180 nan 0.000 0.579 168 A N 3.707 126.177 122.820 -0.583 0.000 2.572 168 A HA 0.730 5.050 4.320 -0.000 0.000 0.303 168 A C -1.368 175.855 177.584 -0.602 0.000 1.059 168 A CA -0.060 51.625 52.037 -0.587 0.000 0.788 168 A CB 0.123 18.972 19.000 -0.252 0.000 1.282 168 A HN 1.732 nan 8.150 nan 0.000 0.397 169 A N 1.197 123.648 122.820 -0.615 0.000 2.573 169 A HA 0.966 5.286 4.320 -0.000 0.000 0.310 169 A C -0.918 176.496 177.584 -0.283 0.000 1.142 169 A CA 0.321 52.119 52.037 -0.398 0.000 0.620 169 A CB 0.832 19.581 19.000 -0.419 0.000 1.382 169 A HN 1.959 nan 8.150 nan 0.000 0.545 170 Q N -2.348 117.347 119.800 -0.174 0.000 2.721 170 Q HA 0.460 4.800 4.340 -0.000 0.000 0.282 170 Q C 0.437 176.413 176.000 -0.041 0.000 0.932 170 Q CA 0.674 56.416 55.803 -0.102 0.000 0.816 170 Q CB 1.129 29.820 28.738 -0.078 0.000 1.506 170 Q HN 2.805 nan 8.270 nan 0.000 0.399 171 G N 1.931 110.722 108.800 -0.016 0.000 2.846 171 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.317 171 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.317 171 G C -0.469 174.443 174.900 0.020 0.000 1.210 171 G CA 0.548 45.661 45.100 0.022 0.000 0.972 171 G HN 0.613 nan 8.290 nan 0.000 0.567 172 R N -1.163 119.357 120.500 0.034 0.000 2.680 172 R HA 0.584 4.924 4.340 -0.000 0.000 0.269 172 R C -1.346 174.870 176.300 -0.139 0.000 1.026 172 R CA -0.173 55.897 56.100 -0.049 0.000 0.889 172 R CB 2.319 32.592 30.300 -0.045 0.000 1.241 172 R HN 0.784 nan 8.270 nan 0.000 0.463 173 V N 1.700 121.458 119.914 -0.261 0.000 3.727 173 V HA 0.106 4.226 4.120 -0.000 0.000 0.519 173 V C -2.259 173.651 176.094 -0.307 0.000 1.676 173 V CA -0.860 61.270 62.300 -0.282 0.000 2.301 173 V CB 1.215 32.975 31.823 -0.105 0.000 1.103 173 V HN 0.642 nan 8.190 nan 0.000 0.623 174 P HA 0.088 nan 4.420 nan 0.000 0.262 174 P C 0.788 178.009 177.300 -0.131 0.000 1.455 174 P CA 0.150 63.097 63.100 -0.254 0.000 1.217 174 P CB 1.125 32.676 31.700 -0.249 0.000 1.625 175 L N 2.280 123.443 121.223 -0.101 0.000 2.465 175 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 175 L C 1.996 178.970 176.870 0.173 0.000 1.145 175 L CA 1.324 56.184 54.840 0.033 0.000 0.834 175 L CB -0.851 41.185 42.059 -0.038 0.000 0.944 175 L HN 0.449 nan 8.230 nan 0.000 0.451 176 H N -2.279 116.837 119.070 0.077 0.000 2.524 176 H HA 0.175 4.731 4.556 -0.000 0.000 0.280 176 H C -0.111 175.328 175.328 0.185 0.000 1.018 176 H CA -0.254 55.870 56.048 0.128 0.000 1.165 176 H CB 0.217 30.007 29.762 0.047 0.000 1.411 176 H HN 0.129 nan 8.280 nan 0.000 0.569 177 T N 1.764 116.476 114.554 0.264 0.000 2.770 177 T HA 0.090 4.440 4.350 -0.000 0.000 0.283 177 T C 1.151 175.933 174.700 0.137 0.000 0.988 177 T CA -0.620 61.581 62.100 0.169 0.000 0.957 177 T CB 1.861 70.791 68.868 0.102 0.000 0.930 177 T HN 0.095 nan 8.240 nan 0.000 0.443 178 L N 2.937 124.182 121.223 0.036 0.000 1.994 178 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 178 L C 2.521 179.385 176.870 -0.010 0.000 1.071 178 L CA 1.817 56.604 54.840 -0.088 0.000 0.745 178 L CB -0.950 41.007 42.059 -0.170 0.000 0.892 178 L HN 0.732 nan 8.230 nan 0.000 0.431 179 R N 0.228 120.744 120.500 0.027 0.000 2.389 179 R HA 0.088 4.428 4.340 -0.000 0.000 0.210 179 R C 1.530 177.908 176.300 0.130 0.000 1.157 179 R CA 0.690 56.822 56.100 0.055 0.000 1.169 179 R CB -0.392 29.940 30.300 0.054 0.000 1.004 179 R HN 0.227 nan 8.270 nan 0.000 0.482 180 A N 1.888 124.812 122.820 0.173 0.000 1.862 180 A HA -0.081 4.239 4.320 -0.000 0.000 0.211 180 A C 0.580 178.350 177.584 0.308 0.000 1.220 180 A CA 0.573 52.820 52.037 0.350 0.000 0.616 180 A CB -0.234 18.941 19.000 0.290 0.000 0.878 180 A HN 0.662 nan 8.150 nan 0.000 0.453 181 N N -1.362 117.456 118.700 0.197 0.000 2.568 181 N HA -0.146 4.594 4.740 -0.000 0.000 0.285 181 N C -1.005 174.631 175.510 0.210 0.000 1.602 181 N CA 0.803 53.937 53.050 0.141 0.000 1.043 181 N CB -1.181 37.349 38.487 0.072 0.000 0.920 181 N HN 0.430 nan 8.380 nan 0.000 0.467 182 I N 1.809 122.505 120.570 0.209 0.000 2.540 182 I HA 0.162 4.332 4.170 -0.000 0.000 0.280 182 I C -0.230 175.986 176.117 0.164 0.000 1.083 182 I CA -0.938 60.507 61.300 0.241 0.000 1.080 182 I CB 1.290 39.493 38.000 0.337 0.000 1.205 182 I HN 0.521 nan 8.210 nan 0.000 0.459 183 D N 5.183 125.649 120.400 0.110 0.000 2.662 183 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 183 D C -0.531 175.808 176.300 0.064 0.000 1.154 183 D CA 0.838 54.886 54.000 0.080 0.000 0.861 183 D CB 0.397 41.225 40.800 0.048 0.000 1.146 183 D HN 0.264 nan 8.370 nan 0.000 0.518 184 Y N 2.462 122.740 120.300 -0.036 0.000 2.379 184 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 184 Y C 0.797 176.658 175.900 -0.065 0.000 1.238 184 Y CA 0.298 58.337 58.100 -0.101 0.000 1.405 184 Y CB 1.249 39.783 38.460 0.123 0.000 1.310 184 Y HN 0.390 nan 8.280 nan 0.000 0.569 185 G N 5.754 114.086 108.800 -0.779 0.000 2.618 185 G HA2 0.368 4.328 3.960 -0.000 0.000 0.289 185 G HA3 0.368 4.328 3.960 -0.000 0.000 0.289 185 G C -2.098 172.528 174.900 -0.456 0.000 1.493 185 G CA -0.436 44.417 45.100 -0.411 0.000 1.133 185 G HN 0.507 nan 8.290 nan 0.000 0.578 186 F N 2.519 122.254 119.950 -0.358 0.000 2.497 186 F HA 0.902 5.429 4.527 -0.000 0.000 0.331 186 F C -0.009 175.752 175.800 -0.066 0.000 1.060 186 F CA -0.612 57.268 58.000 -0.199 0.000 0.989 186 F CB 2.282 41.279 39.000 -0.005 0.000 1.245 186 F HN 0.753 nan 8.300 nan 0.000 0.486 187 A N 3.428 125.182 122.820 -1.777 0.000 2.597 187 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 187 A C -1.853 174.955 177.584 -1.293 0.000 1.057 187 A CA -0.717 50.651 52.037 -1.115 0.000 0.674 187 A CB 0.834 19.540 19.000 -0.490 0.000 1.278 187 A HN 0.664 nan 8.150 nan 0.000 0.416 188 L N -0.634 120.265 121.223 -0.538 0.000 2.718 188 L HA 0.868 5.208 4.340 -0.000 0.000 0.166 188 L C 1.649 178.436 176.870 -0.139 0.000 1.893 188 L CA 0.980 55.684 54.840 -0.226 0.000 2.845 188 L CB 0.054 42.076 42.059 -0.061 0.000 2.993 188 L HN 1.469 nan 8.230 nan 0.000 0.684 189 A N -1.742 121.035 122.820 -0.071 0.000 2.264 189 A HA 0.117 4.437 4.320 -0.000 0.000 0.150 189 A C 0.481 178.023 177.584 -0.070 0.000 1.931 189 A CA -0.211 51.794 52.037 -0.054 0.000 1.453 189 A CB -0.056 18.934 19.000 -0.016 0.000 1.599 189 A HN 0.482 nan 8.150 nan 0.000 0.338 190 R N 2.063 122.524 120.500 -0.064 0.000 2.333 190 R HA -0.164 4.176 4.340 -0.000 0.000 0.213 190 R C 0.564 176.790 176.300 -0.124 0.000 0.711 190 R CA 0.938 56.991 56.100 -0.079 0.000 0.476 190 R CB -1.716 28.546 30.300 -0.062 0.000 1.300 190 R HN 0.840 nan 8.270 nan 0.000 0.536 191 T N -4.424 110.004 114.554 -0.210 0.000 2.902 191 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 191 T C 1.493 175.966 174.700 -0.379 0.000 1.048 191 T CA -0.194 61.695 62.100 -0.351 0.000 0.941 191 T CB 1.088 69.554 68.868 -0.670 0.000 1.432 191 T HN 0.111 nan 8.240 nan 0.000 0.586 192 T N 0.618 114.881 114.554 -0.484 0.000 2.698 192 T HA -0.027 4.323 4.350 -0.000 0.000 0.260 192 T C 0.906 175.470 174.700 -0.228 0.000 1.044 192 T CA 1.576 63.516 62.100 -0.268 0.000 1.149 192 T CB -0.817 67.986 68.868 -0.109 0.000 0.864 192 T HN 0.786 nan 8.240 nan 0.000 0.419 193 Y N 2.005 122.313 120.300 0.015 0.000 3.103 193 Y HA 0.522 5.072 4.550 -0.000 0.000 0.389 193 Y C 1.022 176.932 175.900 0.017 0.000 1.082 193 Y CA -0.886 57.223 58.100 0.015 0.000 1.987 193 Y CB -1.374 37.096 38.460 0.017 0.000 2.096 193 Y HN 0.382 nan 8.280 nan 0.000 0.423 194 G N -0.499 108.272 108.800 -0.047 0.000 2.681 194 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 194 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 194 G C -0.905 173.956 174.900 -0.065 0.000 1.353 194 G CA -0.634 44.458 45.100 -0.013 0.000 0.872 194 G HN 0.615 nan 8.290 nan 0.000 0.557 195 V N 0.700 120.613 119.914 -0.001 0.000 2.612 195 V HA 0.788 4.908 4.120 -0.000 0.000 0.301 195 V C 0.687 176.816 176.094 0.059 0.000 1.046 195 V CA -0.987 61.315 62.300 0.003 0.000 0.946 195 V CB 1.529 33.366 31.823 0.024 0.000 1.003 195 V HN 0.784 nan 8.190 nan 0.000 0.459 196 L N 1.865 123.124 121.223 0.060 0.000 2.271 196 L HA 0.911 5.251 4.340 -0.000 0.000 0.265 196 L C 0.313 177.238 176.870 0.092 0.000 1.013 196 L CA -0.102 54.797 54.840 0.098 0.000 0.820 196 L CB 2.090 44.221 42.059 0.120 0.000 1.352 196 L HN 0.881 nan 8.230 nan 0.000 0.443 197 G N 0.212 109.078 108.800 0.111 0.000 2.719 197 G HA2 0.597 4.557 3.960 -0.000 0.000 0.298 197 G HA3 0.597 4.557 3.960 -0.000 0.000 0.298 197 G C -1.540 173.414 174.900 0.090 0.000 1.433 197 G CA -0.255 44.940 45.100 0.159 0.000 1.034 197 G HN 0.281 nan 8.290 nan 0.000 0.517 198 V N 0.765 120.619 119.914 -0.100 0.000 2.444 198 V HA 0.604 4.724 4.120 -0.000 0.000 0.294 198 V C -0.022 175.994 176.094 -0.131 0.000 1.022 198 V CA -1.118 61.119 62.300 -0.104 0.000 0.850 198 V CB 1.244 32.975 31.823 -0.154 0.000 0.992 198 V HN 0.711 nan 8.190 nan 0.000 0.426 199 K N 2.330 122.757 120.400 0.044 0.000 2.450 199 K HA 0.997 5.317 4.320 -0.000 0.000 0.248 199 K C -0.501 176.063 176.600 -0.060 0.000 1.056 199 K CA -0.624 55.676 56.287 0.022 0.000 0.974 199 K CB 2.025 34.635 32.500 0.183 0.000 1.334 199 K HN 1.039 nan 8.250 nan 0.000 0.516 200 A N 1.021 123.761 122.820 -0.133 0.000 2.540 200 A HA 0.345 4.665 4.320 -0.000 0.000 0.315 200 A C -2.173 175.334 177.584 -0.128 0.000 1.037 200 A CA -0.737 51.268 52.037 -0.053 0.000 0.940 200 A CB 0.095 19.032 19.000 -0.106 0.000 1.262 200 A HN 0.511 nan 8.150 nan 0.000 0.377 201 Y N 3.212 123.480 120.300 -0.053 0.000 2.356 201 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 201 Y C 0.156 176.084 175.900 0.046 0.000 0.958 201 Y CA -1.163 56.948 58.100 0.018 0.000 1.196 201 Y CB 1.413 39.901 38.460 0.046 0.000 1.137 201 Y HN 0.513 nan 8.280 nan 0.000 0.485 202 I N 5.077 125.743 120.570 0.160 0.000 2.328 202 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 202 I C -0.434 175.824 176.117 0.235 0.000 1.012 202 I CA -1.062 60.328 61.300 0.150 0.000 1.195 202 I CB 0.326 38.369 38.000 0.071 0.000 1.350 202 I HN 0.369 nan 8.210 nan 0.000 0.464 203 F N 7.344 127.333 119.950 0.064 0.000 2.396 203 F HA 0.575 5.102 4.527 -0.000 0.000 0.343 203 F C -0.185 175.640 175.800 0.041 0.000 1.104 203 F CA -0.204 57.833 58.000 0.061 0.000 1.161 203 F CB 0.946 39.981 39.000 0.057 0.000 1.146 203 F HN 0.344 nan 8.300 nan 0.000 0.522 204 L N 3.113 123.966 121.223 -0.616 0.000 2.801 204 L HA 0.646 4.986 4.340 -0.000 0.000 0.221 204 L C 1.134 177.494 176.870 -0.850 0.000 1.895 204 L CA -0.467 54.035 54.840 -0.562 0.000 2.760 204 L CB -0.521 41.403 42.059 -0.225 0.000 2.629 204 L HN 0.658 nan 8.230 nan 0.000 0.670 205 G N -1.233 107.310 108.800 -0.428 0.000 2.829 205 G HA2 0.479 4.439 3.960 -0.000 0.000 0.173 205 G HA3 0.479 4.439 3.960 -0.000 0.000 0.173 205 G C -0.237 174.566 174.900 -0.163 0.000 1.476 205 G CA 0.134 45.058 45.100 -0.292 0.000 1.072 205 G HN 0.587 nan 8.290 nan 0.000 0.577 206 E N -3.132 117.042 120.200 -0.043 0.000 4.161 206 E HA 0.144 4.494 4.350 -0.000 0.000 0.171 206 E C 2.037 178.652 176.600 0.024 0.000 1.256 206 E CA -0.070 56.351 56.400 0.035 0.000 0.777 206 E CB -0.121 29.630 29.700 0.085 0.000 2.798 206 E HN 0.059 nan 8.360 nan 0.000 0.642 207 V N 0.964 120.894 119.914 0.028 0.000 2.407 207 V HA -0.421 3.699 4.120 -0.000 0.000 0.239 207 V C 1.143 177.244 176.094 0.012 0.000 1.082 207 V CA 2.827 65.139 62.300 0.019 0.000 1.094 207 V CB -1.798 30.033 31.823 0.014 0.000 0.923 207 V HN 0.635 nan 8.190 nan 0.000 0.471 208 I N 0.000 120.574 120.570 0.007 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494