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 2wrk_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 0.000 174.885 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 N N -0.021 118.665 118.700 -0.024 0.000 3.204 3 N HA 0.666 5.406 4.740 -0.000 0.000 0.285 3 N C -0.721 174.760 175.510 -0.049 0.000 1.536 3 N CA -0.630 52.395 53.050 -0.040 0.000 0.832 3 N CB 0.981 39.448 38.487 -0.034 0.000 1.645 3 N HN 0.080 nan 8.380 nan 0.000 0.586 4 K N 0.054 120.404 120.400 -0.082 0.000 3.387 4 K HA -0.083 4.237 4.320 -0.000 0.000 0.992 4 K C -0.356 176.163 176.600 -0.135 0.000 1.427 4 K CA -0.168 56.054 56.287 -0.109 0.000 1.165 4 K CB -0.792 31.680 32.500 -0.046 0.000 3.252 4 K HN 0.657 nan 8.250 nan 0.000 0.133 5 I N 0.780 121.225 120.570 -0.209 0.000 2.836 5 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 5 I C 0.832 176.877 176.117 -0.120 0.000 1.174 5 I CA 0.127 61.310 61.300 -0.195 0.000 1.405 5 I CB 0.098 37.905 38.000 -0.321 0.000 1.385 5 I HN 0.617 nan 8.210 nan 0.000 0.594 6 H N 6.804 125.745 119.070 -0.214 0.000 3.157 6 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 6 H C -1.402 173.786 175.328 -0.234 0.000 0.961 6 H CA -1.051 54.822 56.048 -0.293 0.000 1.428 6 H CB 0.845 30.477 29.762 -0.218 0.000 1.459 6 H HN 0.475 nan 8.280 nan 0.000 0.566 7 P HA -0.190 nan 4.420 nan 0.000 0.226 7 P C 0.975 178.179 177.300 -0.160 0.000 1.146 7 P CA 0.814 63.852 63.100 -0.103 0.000 0.773 7 P CB 0.362 31.966 31.700 -0.160 0.000 0.772 8 I N 0.430 120.742 120.570 -0.430 0.000 2.490 8 I HA 0.026 4.196 4.170 -0.000 0.000 0.234 8 I C 2.757 178.698 176.117 -0.294 0.000 1.066 8 I CA 1.556 62.598 61.300 -0.430 0.000 1.405 8 I CB -2.205 35.381 38.000 -0.690 0.000 1.191 8 I HN -0.009 nan 8.210 nan 0.000 0.433 9 G N 0.524 109.151 108.800 -0.289 0.000 2.549 9 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 9 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 9 G C 1.573 176.469 174.900 -0.007 0.000 1.100 9 G CA 0.390 45.411 45.100 -0.131 0.000 0.739 9 G HN 0.278 nan 8.290 nan 0.000 0.577 10 F N 1.224 121.072 119.950 -0.169 0.000 2.367 10 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 10 F C 2.281 178.003 175.800 -0.130 0.000 1.094 10 F CA 0.247 58.172 58.000 -0.125 0.000 1.409 10 F CB -0.004 38.929 39.000 -0.113 0.000 1.064 10 F HN -0.017 nan 8.300 nan 0.000 0.528 11 R N 0.102 120.502 120.500 -0.165 0.000 1.981 11 R HA 0.130 4.470 4.340 -0.000 0.000 0.207 11 R C 2.073 178.202 176.300 -0.285 0.000 1.375 11 R CA 0.817 56.743 56.100 -0.289 0.000 1.068 11 R CB -1.160 28.995 30.300 -0.241 0.000 0.890 11 R HN 0.260 nan 8.270 nan 0.000 0.481 12 L N -0.797 120.207 121.223 -0.365 0.000 3.451 12 L HA -0.396 3.944 4.340 -0.000 0.000 0.057 12 L C 2.157 178.722 176.870 -0.507 0.000 4.371 12 L CA 1.952 56.423 54.840 -0.616 0.000 0.630 12 L CB -1.951 39.648 42.059 -0.767 0.000 3.504 12 L HN 0.604 nan 8.230 nan 0.000 0.659 13 G N -0.212 108.395 108.800 -0.321 0.000 2.597 13 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.222 13 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.222 13 G C 0.480 175.323 174.900 -0.094 0.000 1.135 13 G CA 1.499 46.529 45.100 -0.116 0.000 0.759 13 G HN 0.484 nan 8.290 nan 0.000 0.595 14 I N -3.399 117.084 120.570 -0.145 0.000 2.994 14 I HA 0.450 4.620 4.170 -0.000 0.000 0.306 14 I C 0.978 177.014 176.117 -0.136 0.000 1.195 14 I CA 0.266 61.501 61.300 -0.110 0.000 1.001 14 I CB 1.839 39.782 38.000 -0.095 0.000 1.244 14 I HN 0.247 nan 8.210 nan 0.000 0.437 15 T N 1.361 115.857 114.554 -0.096 0.000 13.851 15 T HA -0.285 4.065 4.350 -0.000 0.000 0.419 15 T C 0.161 174.803 174.700 -0.096 0.000 1.441 15 T CA 1.386 63.431 62.100 -0.092 0.000 2.343 15 T CB -0.955 67.847 68.868 -0.109 0.000 2.775 15 T HN 0.830 nan 8.240 nan 0.000 0.418 16 R N 4.057 124.474 120.500 -0.139 0.000 2.459 16 R HA 0.540 4.880 4.340 -0.000 0.000 0.281 16 R C -1.108 175.072 176.300 -0.199 0.000 1.050 16 R CA -0.197 55.815 56.100 -0.147 0.000 1.055 16 R CB 0.488 30.684 30.300 -0.173 0.000 1.045 16 R HN 0.458 nan 8.270 nan 0.000 0.495 17 D N 1.430 121.749 120.400 -0.135 0.000 2.392 17 D HA 0.283 4.923 4.640 -0.000 0.000 0.246 17 D C -0.248 175.986 176.300 -0.110 0.000 1.013 17 D CA -0.252 53.691 54.000 -0.095 0.000 0.993 17 D CB 0.427 41.268 40.800 0.069 0.000 1.219 17 D HN 0.366 nan 8.370 nan 0.000 0.538 18 W N 0.707 121.992 121.300 -0.024 0.000 2.170 18 W HA 0.005 4.665 4.660 -0.000 0.000 0.342 18 W C 1.344 177.851 176.519 -0.020 0.000 1.294 18 W CA 0.277 57.603 57.345 -0.033 0.000 1.246 18 W CB 0.443 29.870 29.460 -0.056 0.000 1.156 18 W HN 0.545 nan 8.180 nan 0.000 0.572 19 E N 0.927 121.239 120.200 0.186 0.000 2.476 19 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 19 E C -0.096 176.583 176.600 0.131 0.000 1.064 19 E CA 0.237 56.701 56.400 0.107 0.000 0.866 19 E CB 0.212 29.952 29.700 0.067 0.000 0.952 19 E HN 0.292 nan 8.360 nan 0.000 0.492 20 S N 0.063 115.868 115.700 0.176 0.000 2.561 20 S HA 0.246 4.716 4.470 -0.000 0.000 0.292 20 S C -1.049 173.565 174.600 0.023 0.000 1.107 20 S CA -1.169 57.129 58.200 0.163 0.000 0.969 20 S CB 0.646 63.980 63.200 0.223 0.000 1.150 20 S HN 0.208 nan 8.310 nan 0.000 0.451 21 R N 3.671 124.214 120.500 0.073 0.000 2.352 21 R HA 0.631 4.971 4.340 -0.000 0.000 0.304 21 R C -0.440 175.884 176.300 0.039 0.000 1.104 21 R CA -0.738 55.317 56.100 -0.075 0.000 0.991 21 R CB 0.579 30.890 30.300 0.018 0.000 1.140 21 R HN 0.811 nan 8.270 nan 0.000 0.540 22 W N 1.728 122.961 121.300 -0.113 0.000 3.307 22 W HA 0.525 5.185 4.660 -0.000 0.000 0.376 22 W C -1.650 174.827 176.519 -0.069 0.000 1.113 22 W CA -1.368 55.928 57.345 -0.082 0.000 1.087 22 W CB 0.321 29.725 29.460 -0.094 0.000 1.511 22 W HN 0.258 nan 8.180 nan 0.000 0.604 23 Y N 0.903 121.364 120.300 0.269 0.000 2.609 23 Y HA 0.711 5.261 4.550 -0.000 0.000 0.342 23 Y C -1.263 174.788 175.900 0.252 0.000 1.058 23 Y CA -1.098 57.053 58.100 0.085 0.000 1.055 23 Y CB 1.826 40.304 38.460 0.030 0.000 1.292 23 Y HN 0.819 nan 8.280 nan 0.000 0.476 24 A N 1.912 124.044 122.820 -1.146 0.000 2.582 24 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 24 A C -0.858 176.249 177.584 -0.794 0.000 1.059 24 A CA -0.280 51.336 52.037 -0.701 0.000 0.705 24 A CB 0.444 19.401 19.000 -0.071 0.000 1.279 24 A HN 1.397 nan 8.150 nan 0.000 0.404 25 G N 0.468 109.025 108.800 -0.406 0.000 2.539 25 G HA2 0.444 4.404 3.960 -0.000 0.000 0.258 25 G HA3 0.444 4.404 3.960 -0.000 0.000 0.258 25 G C 0.566 175.452 174.900 -0.024 0.000 1.202 25 G CA -0.213 44.802 45.100 -0.142 0.000 0.851 25 G HN 1.101 nan 8.290 nan 0.000 0.556 26 K N -0.072 120.337 120.400 0.016 0.000 2.942 26 K HA 0.035 4.355 4.320 -0.000 0.000 0.249 26 K C 0.589 177.199 176.600 0.016 0.000 0.911 26 K CA 0.655 56.952 56.287 0.017 0.000 1.100 26 K CB -0.096 32.406 32.500 0.003 0.000 0.952 26 K HN 0.486 nan 8.250 nan 0.000 0.467 27 K N -0.396 120.023 120.400 0.031 0.000 2.511 27 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 27 K C 1.415 178.060 176.600 0.076 0.000 1.333 27 K CA -0.191 56.124 56.287 0.046 0.000 0.957 27 K CB 0.583 33.114 32.500 0.051 0.000 1.172 27 K HN 0.044 nan 8.250 nan 0.000 0.547 28 Q N -0.396 119.446 119.800 0.070 0.000 2.471 28 Q HA 0.116 4.456 4.340 -0.000 0.000 0.241 28 Q C 1.543 177.605 176.000 0.102 0.000 0.886 28 Q CA 0.278 56.142 55.803 0.101 0.000 0.953 28 Q CB -0.141 28.626 28.738 0.048 0.000 1.108 28 Q HN 0.257 nan 8.270 nan 0.000 0.575 29 Y N 2.760 123.061 120.300 0.001 0.000 2.100 29 Y HA -0.429 4.121 4.550 -0.000 0.000 0.267 29 Y C 2.704 178.646 175.900 0.069 0.000 1.250 29 Y CA 2.536 60.695 58.100 0.099 0.000 1.105 29 Y CB 0.069 38.519 38.460 -0.017 0.000 0.924 29 Y HN 0.086 nan 8.280 nan 0.000 0.508 30 R N -0.833 119.767 120.500 0.167 0.000 2.091 30 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 30 R C 2.028 178.295 176.300 -0.055 0.000 1.136 30 R CA 2.024 58.109 56.100 -0.025 0.000 0.959 30 R CB -0.440 29.683 30.300 -0.296 0.000 0.856 30 R HN 0.520 nan 8.270 nan 0.000 0.437 31 H N 0.173 119.306 119.070 0.105 0.000 2.436 31 H HA -0.032 4.524 4.556 -0.000 0.000 0.294 31 H C 2.120 177.445 175.328 -0.005 0.000 1.048 31 H CA 1.149 57.220 56.048 0.038 0.000 1.353 31 H CB -0.023 29.741 29.762 0.004 0.000 1.414 31 H HN 0.270 nan 8.280 nan 0.000 0.536 32 L N 0.120 121.373 121.223 0.050 0.000 2.217 32 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 32 L C 2.442 179.294 176.870 -0.030 0.000 1.107 32 L CA 0.264 54.982 54.840 -0.202 0.000 0.783 32 L CB -0.237 41.422 42.059 -0.666 0.000 0.919 32 L HN 0.127 nan 8.230 nan 0.000 0.442 33 L N 0.037 121.405 121.223 0.241 0.000 2.027 33 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 33 L C 2.280 179.262 176.870 0.186 0.000 1.074 33 L CA 1.544 56.582 54.840 0.330 0.000 0.745 33 L CB -0.444 41.838 42.059 0.372 0.000 0.898 33 L HN 0.118 nan 8.230 nan 0.000 0.433 34 L N -0.519 120.786 121.223 0.138 0.000 2.042 34 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 34 L C 2.476 179.389 176.870 0.072 0.000 1.076 34 L CA 1.901 56.802 54.840 0.101 0.000 0.749 34 L CB -0.314 41.806 42.059 0.102 0.000 0.893 34 L HN 0.561 nan 8.230 nan 0.000 0.432 35 E N 0.196 120.423 120.200 0.045 0.000 2.019 35 E HA -0.329 4.021 4.350 -0.000 0.000 0.208 35 E C 1.660 178.268 176.600 0.014 0.000 1.030 35 E CA 2.285 58.684 56.400 -0.002 0.000 0.856 35 E CB -0.123 29.530 29.700 -0.077 0.000 0.781 35 E HN 0.460 nan 8.360 nan 0.000 0.471 36 D N 0.012 120.428 120.400 0.026 0.000 2.160 36 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 36 D C 2.046 178.391 176.300 0.076 0.000 1.003 36 D CA 1.653 55.693 54.000 0.068 0.000 0.846 36 D CB -0.689 40.213 40.800 0.169 0.000 0.949 36 D HN 0.184 nan 8.370 nan 0.000 0.446 37 Q N 0.297 120.154 119.800 0.095 0.000 2.173 37 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 37 Q C 1.883 177.917 176.000 0.056 0.000 0.989 37 Q CA 1.755 57.607 55.803 0.082 0.000 0.872 37 Q CB -0.164 28.627 28.738 0.088 0.000 0.909 37 Q HN 0.506 nan 8.270 nan 0.000 0.420 38 R N -0.899 119.629 120.500 0.046 0.000 2.299 38 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 38 R C 1.687 178.002 176.300 0.025 0.000 0.971 38 R CA 0.724 56.843 56.100 0.032 0.000 1.030 38 R CB -0.129 30.187 30.300 0.026 0.000 0.932 38 R HN 0.287 nan 8.270 nan 0.000 0.477 39 I N 1.004 121.590 120.570 0.027 0.000 2.364 39 I HA -0.063 4.107 4.170 -0.000 0.000 0.241 39 I C 2.370 178.503 176.117 0.027 0.000 1.082 39 I CA 0.551 61.864 61.300 0.021 0.000 1.401 39 I CB -0.297 37.713 38.000 0.016 0.000 1.126 39 I HN 0.044 nan 8.210 nan 0.000 0.429 40 R N 1.094 121.616 120.500 0.036 0.000 2.139 40 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 40 R C 2.252 178.571 176.300 0.031 0.000 1.145 40 R CA 1.564 57.686 56.100 0.037 0.000 0.976 40 R CB -0.695 29.635 30.300 0.049 0.000 0.866 40 R HN 0.505 nan 8.270 nan 0.000 0.449 41 G N 1.310 110.128 108.800 0.029 0.000 2.424 41 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 41 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 41 G C 1.332 176.242 174.900 0.017 0.000 1.202 41 G CA 0.240 45.353 45.100 0.022 0.000 0.793 41 G HN 0.210 nan 8.290 nan 0.000 0.534 42 L N 0.563 121.796 121.223 0.018 0.000 2.081 42 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 42 L C 2.594 179.476 176.870 0.020 0.000 1.080 42 L CA 1.479 56.328 54.840 0.016 0.000 0.754 42 L CB -0.495 41.572 42.059 0.014 0.000 0.893 42 L HN 0.224 nan 8.230 nan 0.000 0.433 43 L N -0.872 120.365 121.223 0.023 0.000 2.044 43 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 43 L C 2.390 179.282 176.870 0.036 0.000 1.075 43 L CA 1.184 56.042 54.840 0.029 0.000 0.747 43 L CB -0.546 41.531 42.059 0.029 0.000 0.903 43 L HN 0.275 nan 8.230 nan 0.000 0.435 44 E N 0.034 120.252 120.200 0.030 0.000 2.448 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.203 44 E C 1.457 178.071 176.600 0.023 0.000 1.046 44 E CA 0.853 57.270 56.400 0.027 0.000 0.871 44 E CB 0.140 29.844 29.700 0.006 0.000 0.790 44 E HN 0.483 nan 8.360 nan 0.000 0.545 45 K N 0.668 121.084 120.400 0.028 0.000 2.564 45 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 45 K C 0.210 176.849 176.600 0.065 0.000 1.073 45 K CA 0.016 56.320 56.287 0.030 0.000 1.137 45 K CB 0.031 32.541 32.500 0.016 0.000 1.490 45 K HN -0.117 nan 8.250 nan 0.000 0.466 46 E N 1.547 121.777 120.200 0.049 0.000 2.271 46 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 46 E C -0.429 176.206 176.600 0.058 0.000 1.177 46 E CA 0.437 56.868 56.400 0.052 0.000 0.946 46 E CB 0.299 30.019 29.700 0.033 0.000 1.009 46 E HN 0.254 nan 8.360 nan 0.000 0.451 47 L N 2.430 123.702 121.223 0.080 0.000 1.217 47 L HA -0.107 4.233 4.340 -0.000 0.000 0.503 47 L C 0.479 177.418 176.870 0.115 0.000 0.787 47 L CA 0.167 55.052 54.840 0.074 0.000 2.047 47 L CB -1.009 41.090 42.059 0.067 0.000 1.280 47 L HN 0.585 nan 8.230 nan 0.000 0.437 48 Y N 0.562 120.861 120.300 -0.001 0.000 2.333 48 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 48 Y C 2.157 178.055 175.900 -0.004 0.000 1.144 48 Y CA 1.982 60.078 58.100 -0.005 0.000 1.228 48 Y CB -0.175 38.278 38.460 -0.011 0.000 0.985 48 Y HN 0.182 nan 8.280 nan 0.000 0.542 49 S N -0.326 115.312 115.700 -0.103 0.000 2.469 49 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 49 S C 1.968 176.473 174.600 -0.159 0.000 0.998 49 S CA 0.902 58.988 58.200 -0.190 0.000 0.957 49 S CB -0.400 62.752 63.200 -0.079 0.000 0.764 49 S HN 0.599 nan 8.310 nan 0.000 0.514 50 A N 0.121 122.888 122.820 -0.088 0.000 2.288 50 A HA 0.559 4.879 4.320 -0.000 0.000 0.216 50 A C 1.211 178.772 177.584 -0.038 0.000 1.199 50 A CA 0.453 52.460 52.037 -0.050 0.000 0.891 50 A CB -0.334 18.661 19.000 -0.008 0.000 0.923 50 A HN 0.788 nan 8.150 nan 0.000 0.500 51 G N 1.076 109.859 108.800 -0.029 0.000 2.415 51 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.283 51 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.283 51 G C -0.035 174.904 174.900 0.065 0.000 1.014 51 G CA 0.234 45.359 45.100 0.042 0.000 1.323 51 G HN 1.431 nan 8.290 nan 0.000 0.502 52 L N -0.459 120.816 121.223 0.087 0.000 2.367 52 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 52 L C 1.053 177.963 176.870 0.066 0.000 1.129 52 L CA -0.174 54.710 54.840 0.073 0.000 0.839 52 L CB 1.413 43.512 42.059 0.066 0.000 1.133 52 L HN 0.511 nan 8.230 nan 0.000 0.453 53 A N 3.716 126.573 122.820 0.062 0.000 2.500 53 A HA 0.472 4.792 4.320 -0.000 0.000 0.267 53 A C 0.574 178.173 177.584 0.025 0.000 1.290 53 A CA -0.301 51.764 52.037 0.047 0.000 0.928 53 A CB -0.002 19.030 19.000 0.052 0.000 1.066 53 A HN 0.897 nan 8.150 nan 0.000 0.516 54 R N -2.313 118.183 120.500 -0.007 0.000 2.824 54 R HA 0.396 4.736 4.340 -0.000 0.000 0.267 54 R C -2.090 174.124 176.300 -0.144 0.000 1.035 54 R CA -0.419 55.617 56.100 -0.106 0.000 0.887 54 R CB 1.719 31.870 30.300 -0.247 0.000 1.262 54 R HN -0.003 nan 8.270 nan 0.000 0.487 55 V N 1.925 121.755 119.914 -0.140 0.000 2.554 55 V HA 0.137 4.257 4.120 -0.000 0.000 0.258 55 V C -1.022 175.021 176.094 -0.085 0.000 0.919 55 V CA -0.622 61.625 62.300 -0.088 0.000 0.910 55 V CB 1.045 32.861 31.823 -0.012 0.000 1.100 55 V HN 0.675 nan 8.190 nan 0.000 0.491 56 D N 2.676 122.959 120.400 -0.196 0.000 2.389 56 D HA 0.292 4.932 4.640 -0.000 0.000 0.263 56 D C -0.293 176.027 176.300 0.032 0.000 1.255 56 D CA 0.837 54.787 54.000 -0.084 0.000 0.914 56 D CB 0.499 41.230 40.800 -0.115 0.000 1.116 56 D HN 0.401 nan 8.370 nan 0.000 0.502 57 I N 3.311 123.936 120.570 0.092 0.000 2.465 57 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 57 I C 0.153 176.390 176.117 0.200 0.000 1.014 57 I CA -0.605 60.768 61.300 0.122 0.000 1.093 57 I CB 1.536 39.608 38.000 0.120 0.000 1.267 57 I HN 0.330 nan 8.210 nan 0.000 0.431 58 E N 5.970 126.260 120.200 0.150 0.000 2.423 58 E HA 0.763 5.113 4.350 -0.000 0.000 0.269 58 E C -1.125 175.524 176.600 0.082 0.000 0.948 58 E CA -1.105 55.404 56.400 0.182 0.000 0.802 58 E CB 2.954 32.733 29.700 0.132 0.000 1.339 58 E HN 0.421 nan 8.360 nan 0.000 0.445 59 R N -0.877 119.681 120.500 0.096 0.000 2.728 59 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 59 R C -1.067 175.270 176.300 0.061 0.000 1.032 59 R CA -0.153 55.951 56.100 0.008 0.000 0.866 59 R CB 1.537 31.745 30.300 -0.154 0.000 1.263 59 R HN 0.586 nan 8.270 nan 0.000 0.475 60 A N 0.053 122.888 122.820 0.027 0.000 2.334 60 A HA 0.618 4.938 4.320 -0.000 0.000 0.184 60 A C -0.348 177.252 177.584 0.027 0.000 1.594 60 A CA 0.721 52.785 52.037 0.045 0.000 1.162 60 A CB 1.136 20.157 19.000 0.036 0.000 1.426 60 A HN 0.833 nan 8.150 nan 0.000 0.494 61 A N -0.145 122.673 122.820 -0.004 0.000 1.884 61 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 61 A C -0.013 177.551 177.584 -0.033 0.000 1.556 61 A CA 0.446 52.475 52.037 -0.013 0.000 1.608 61 A CB -0.934 18.067 19.000 0.001 0.000 0.932 61 A HN 0.459 nan 8.150 nan 0.000 0.813 62 D N -0.243 120.119 120.400 -0.063 0.000 2.265 62 D HA -0.205 4.435 4.640 -0.000 0.000 0.165 62 D C 0.439 176.702 176.300 -0.061 0.000 1.190 62 D CA 1.899 55.856 54.000 -0.071 0.000 1.121 62 D CB -0.992 39.777 40.800 -0.051 0.000 1.158 62 D HN 0.925 nan 8.370 nan 0.000 0.481 63 N N 2.065 120.740 118.700 -0.041 0.000 2.814 63 N HA 0.069 4.809 4.740 -0.000 0.000 0.304 63 N C -0.249 175.241 175.510 -0.034 0.000 1.211 63 N CA 0.182 53.216 53.050 -0.027 0.000 1.158 63 N CB -0.090 38.391 38.487 -0.009 0.000 1.458 63 N HN 0.147 nan 8.380 nan 0.000 0.519 64 V N 1.271 121.155 119.914 -0.051 0.000 2.540 64 V HA 0.067 4.187 4.120 -0.000 0.000 0.297 64 V C 1.803 177.886 176.094 -0.019 0.000 1.024 64 V CA -0.000 62.265 62.300 -0.059 0.000 1.105 64 V CB -0.159 31.620 31.823 -0.074 0.000 0.938 64 V HN 0.686 nan 8.190 nan 0.000 0.482 65 A N 4.980 127.802 122.820 0.002 0.000 1.822 65 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 65 A C 1.134 178.738 177.584 0.033 0.000 1.245 65 A CA 1.227 53.283 52.037 0.032 0.000 0.608 65 A CB -0.437 18.601 19.000 0.063 0.000 0.896 65 A HN 1.599 nan 8.150 nan 0.000 0.457 66 V N 0.344 120.282 119.914 0.039 0.000 6.177 66 V HA -0.158 3.962 4.120 -0.000 0.000 0.277 66 V C -0.158 175.969 176.094 0.055 0.000 0.580 66 V CA 0.812 63.134 62.300 0.037 0.000 0.697 66 V CB -2.896 28.940 31.823 0.021 0.000 0.575 66 V HN 0.666 nan 8.190 nan 0.000 0.569 67 T N 2.201 116.802 114.554 0.078 0.000 2.910 67 T HA 0.444 4.794 4.350 -0.000 0.000 0.323 67 T C 0.264 175.059 174.700 0.158 0.000 1.091 67 T CA -0.388 61.798 62.100 0.145 0.000 0.960 67 T CB 1.358 70.363 68.868 0.229 0.000 1.024 67 T HN 0.355 nan 8.240 nan 0.000 0.509 68 V N 5.615 125.610 119.914 0.135 0.000 2.326 68 V HA 0.069 4.189 4.120 -0.000 0.000 0.249 68 V C 0.689 176.909 176.094 0.210 0.000 1.114 68 V CA -0.512 61.854 62.300 0.110 0.000 1.028 68 V CB -1.168 30.698 31.823 0.072 0.000 1.170 68 V HN 0.870 nan 8.190 nan 0.000 0.494 69 H N 3.078 122.166 119.070 0.029 0.000 2.955 69 H HA 0.423 4.979 4.556 -0.000 0.000 0.290 69 H C -0.102 175.239 175.328 0.021 0.000 1.047 69 H CA -0.610 55.452 56.048 0.023 0.000 1.484 69 H CB 0.929 30.705 29.762 0.023 0.000 1.501 69 H HN 0.433 nan 8.280 nan 0.000 0.521 70 V N 1.498 121.490 119.914 0.129 0.000 3.145 70 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 70 V C 0.493 176.613 176.094 0.044 0.000 1.238 70 V CA -0.478 61.866 62.300 0.073 0.000 1.066 70 V CB 1.843 33.696 31.823 0.050 0.000 1.144 70 V HN 0.821 nan 8.190 nan 0.000 0.465 71 A N 0.301 123.135 122.820 0.023 0.000 2.551 71 A HA 0.445 4.765 4.320 -0.000 0.000 0.252 71 A C 0.609 178.192 177.584 -0.002 0.000 1.199 71 A CA 0.169 52.211 52.037 0.008 0.000 0.972 71 A CB 0.163 19.167 19.000 0.006 0.000 1.153 71 A HN 0.486 nan 8.150 nan 0.000 0.559 72 K N 1.263 121.662 120.400 -0.002 0.000 3.084 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.172 72 K C -2.143 174.455 176.600 -0.004 0.000 1.078 72 K CA -2.227 54.054 56.287 -0.011 0.000 0.875 72 K CB 0.768 33.253 32.500 -0.026 0.000 1.064 72 K HN 0.093 nan 8.250 nan 0.000 0.597 73 P HA -0.153 nan 4.420 nan 0.000 0.222 73 P C 1.157 178.458 177.300 0.000 0.000 1.142 73 P CA 1.077 64.179 63.100 0.004 0.000 0.788 73 P CB 0.324 32.025 31.700 0.001 0.000 0.767 74 G N 1.274 110.071 108.800 -0.005 0.000 2.739 74 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 74 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 74 G C 1.683 176.581 174.900 -0.005 0.000 1.298 74 G CA 1.771 46.868 45.100 -0.006 0.000 0.804 74 G HN 0.170 nan 8.290 nan 0.000 0.623 75 V N 1.622 121.531 119.914 -0.008 0.000 2.453 75 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 75 V C 3.192 179.288 176.094 0.002 0.000 1.068 75 V CA 1.923 64.220 62.300 -0.006 0.000 1.070 75 V CB -0.997 30.818 31.823 -0.013 0.000 0.664 75 V HN 0.483 nan 8.190 nan 0.000 0.461 76 V N -1.768 118.150 119.914 0.006 0.000 2.626 76 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 76 V C 1.986 178.087 176.094 0.012 0.000 1.067 76 V CA 1.929 64.237 62.300 0.013 0.000 1.081 76 V CB -0.698 31.137 31.823 0.020 0.000 0.686 76 V HN 0.493 nan 8.190 nan 0.000 0.468 77 I N 0.676 121.251 120.570 0.008 0.000 3.228 77 I HA 0.493 4.663 4.170 -0.000 0.000 0.279 77 I C 1.472 177.591 176.117 0.004 0.000 1.221 77 I CA 0.777 62.081 61.300 0.006 0.000 1.458 77 I CB -0.201 37.802 38.000 0.005 0.000 1.105 77 I HN 0.624 nan 8.210 nan 0.000 0.445 78 G N 2.436 111.237 108.800 0.003 0.000 2.660 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 78 G C -0.162 174.738 174.900 -0.000 0.000 1.345 78 G CA -0.467 44.634 45.100 0.001 0.000 0.877 78 G HN 0.481 nan 8.290 nan 0.000 0.549 79 R N 0.180 120.679 120.500 -0.001 0.000 2.522 79 R HA 0.585 4.925 4.340 -0.000 0.000 0.290 79 R C 1.060 177.359 176.300 -0.001 0.000 1.216 79 R CA 0.169 56.269 56.100 -0.001 0.000 1.250 79 R CB 0.553 30.852 30.300 -0.002 0.000 1.143 79 R HN 2.510 nan 8.270 nan 0.000 0.553 80 G N 0.680 109.480 108.800 -0.001 0.000 2.231 80 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.206 80 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.206 80 G C 0.565 175.465 174.900 0.000 0.000 0.996 80 G CA -0.345 44.755 45.100 -0.000 0.000 0.645 80 G HN 1.343 nan 8.290 nan 0.000 0.498 81 G N -0.565 108.235 108.800 0.001 0.000 2.754 81 G HA2 0.250 4.210 3.960 -0.000 0.000 0.215 81 G HA3 0.250 4.210 3.960 -0.000 0.000 0.215 81 G C 0.010 174.911 174.900 0.002 0.000 1.121 81 G CA 0.744 45.845 45.100 0.002 0.000 0.954 81 G HN 0.957 nan 8.290 nan 0.000 0.511 82 E N -1.050 119.151 120.200 0.002 0.000 2.571 82 E HA 0.229 4.579 4.350 -0.000 0.000 0.222 82 E C 1.917 178.518 176.600 0.003 0.000 0.904 82 E CA 0.377 56.778 56.400 0.002 0.000 1.157 82 E CB 0.332 30.032 29.700 0.001 0.000 1.158 82 E HN 0.433 nan 8.360 nan 0.000 0.540 83 R N 1.273 121.776 120.500 0.004 0.000 2.039 83 R HA 0.259 4.599 4.340 -0.000 0.000 0.218 83 R C 1.883 178.188 176.300 0.007 0.000 1.220 83 R CA 0.841 56.944 56.100 0.006 0.000 0.993 83 R CB -0.829 29.474 30.300 0.006 0.000 0.881 83 R HN 0.168 nan 8.270 nan 0.000 0.450 84 I N 0.701 121.276 120.570 0.008 0.000 2.761 84 I HA -0.216 3.954 4.170 -0.000 0.000 0.266 84 I C 1.189 177.311 176.117 0.008 0.000 1.239 84 I CA 1.166 62.472 61.300 0.010 0.000 1.451 84 I CB 0.036 38.042 38.000 0.010 0.000 1.096 84 I HN 0.176 nan 8.210 nan 0.000 0.465 85 R N 0.016 120.520 120.500 0.006 0.000 2.156 85 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 85 R C 2.162 178.464 176.300 0.004 0.000 1.040 85 R CA 1.464 57.566 56.100 0.004 0.000 1.013 85 R CB -0.575 29.726 30.300 0.003 0.000 0.931 85 R HN 0.471 nan 8.270 nan 0.000 0.465 86 V N -1.058 118.859 119.914 0.004 0.000 2.515 86 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 86 V C 1.784 177.881 176.094 0.004 0.000 1.058 86 V CA 1.471 63.774 62.300 0.004 0.000 1.064 86 V CB -0.583 31.243 31.823 0.004 0.000 0.675 86 V HN 0.133 nan 8.190 nan 0.000 0.461 87 L N -0.269 120.958 121.223 0.006 0.000 2.023 87 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 87 L C 3.119 179.992 176.870 0.005 0.000 1.073 87 L CA 1.806 56.651 54.840 0.008 0.000 0.745 87 L CB -0.780 41.286 42.059 0.012 0.000 0.900 87 L HN 0.188 nan 8.230 nan 0.000 0.435 88 R N 0.197 120.700 120.500 0.005 0.000 2.139 88 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 88 R C 2.164 178.463 176.300 -0.000 0.000 1.145 88 R CA 1.674 57.775 56.100 0.003 0.000 0.976 88 R CB -0.328 29.974 30.300 0.003 0.000 0.866 88 R HN 0.320 nan 8.270 nan 0.000 0.449 89 E N 1.085 121.285 120.200 0.000 0.000 2.047 89 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 89 E C 1.765 178.363 176.600 -0.002 0.000 0.987 89 E CA 1.359 57.758 56.400 -0.002 0.000 0.799 89 E CB 0.051 29.750 29.700 -0.001 0.000 0.752 89 E HN 0.152 nan 8.360 nan 0.000 0.449 90 E N 0.586 120.786 120.200 -0.000 0.000 2.051 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 90 E C 2.346 178.945 176.600 -0.002 0.000 0.991 90 E CA 0.943 57.343 56.400 -0.000 0.000 0.799 90 E CB -0.512 29.190 29.700 0.003 0.000 0.748 90 E HN 0.363 nan 8.360 nan 0.000 0.449 91 L N 0.568 121.789 121.223 -0.002 0.000 1.956 91 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 91 L C 2.546 179.408 176.870 -0.012 0.000 1.073 91 L CA 1.604 56.441 54.840 -0.006 0.000 0.762 91 L CB -0.816 41.240 42.059 -0.006 0.000 0.889 91 L HN 0.086 nan 8.230 nan 0.000 0.433 92 A N -0.255 122.557 122.820 -0.013 0.000 2.070 92 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 92 A C 2.323 179.898 177.584 -0.015 0.000 1.159 92 A CA 1.598 53.625 52.037 -0.017 0.000 0.656 92 A CB -0.565 18.426 19.000 -0.015 0.000 0.800 92 A HN 0.383 nan 8.150 nan 0.000 0.453 93 K N -0.203 120.191 120.400 -0.011 0.000 2.519 93 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 93 K C 0.320 176.914 176.600 -0.010 0.000 1.041 93 K CA 1.310 57.591 56.287 -0.009 0.000 0.954 93 K CB -0.236 32.261 32.500 -0.005 0.000 0.774 93 K HN 0.557 nan 8.250 nan 0.000 0.480 94 L N -2.110 119.106 121.223 -0.013 0.000 3.425 94 L HA 0.387 4.727 4.340 -0.000 0.000 0.330 94 L C -1.200 175.658 176.870 -0.021 0.000 1.317 94 L CA -0.572 54.259 54.840 -0.014 0.000 0.940 94 L CB 0.695 42.749 42.059 -0.009 0.000 1.378 94 L HN 0.002 nan 8.230 nan 0.000 0.611 95 T N -3.299 111.239 114.554 -0.026 0.000 3.847 95 T HA 0.275 4.625 4.350 -0.000 0.000 0.174 95 T C 0.330 175.009 174.700 -0.036 0.000 0.512 95 T CA -0.258 61.821 62.100 -0.036 0.000 0.896 95 T CB -0.893 67.948 68.868 -0.045 0.000 1.363 95 T HN 0.541 nan 8.240 nan 0.000 0.515 96 G N 2.365 111.146 108.800 -0.032 0.000 2.444 96 G HA2 0.366 4.326 3.960 -0.000 0.000 0.289 96 G HA3 0.366 4.326 3.960 -0.000 0.000 0.289 96 G C -0.112 174.768 174.900 -0.034 0.000 0.814 96 G CA 0.244 45.327 45.100 -0.029 0.000 1.820 96 G HN 0.761 nan 8.290 nan 0.000 0.453 97 K N 1.343 121.723 120.400 -0.034 0.000 2.548 97 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 97 K C -0.503 176.078 176.600 -0.032 0.000 1.006 97 K CA -1.099 55.165 56.287 -0.039 0.000 0.892 97 K CB 1.202 33.669 32.500 -0.055 0.000 1.499 97 K HN 0.097 nan 8.250 nan 0.000 0.433 98 N N 2.484 121.166 118.700 -0.031 0.000 2.819 98 N HA 0.031 4.771 4.740 -0.000 0.000 0.284 98 N C -0.628 174.868 175.510 -0.023 0.000 1.196 98 N CA 0.051 53.087 53.050 -0.023 0.000 1.114 98 N CB 0.010 38.485 38.487 -0.019 0.000 1.437 98 N HN 0.390 nan 8.380 nan 0.000 0.518 99 V N 0.585 120.486 119.914 -0.021 0.000 2.446 99 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 99 V C 0.968 177.058 176.094 -0.007 0.000 1.030 99 V CA -0.774 61.516 62.300 -0.018 0.000 1.033 99 V CB 0.432 32.246 31.823 -0.016 0.000 0.993 99 V HN 0.386 nan 8.190 nan 0.000 0.477 100 A N 6.123 128.941 122.820 -0.003 0.000 3.258 100 A HA 0.459 4.779 4.320 -0.000 0.000 0.275 100 A C 0.425 178.019 177.584 0.016 0.000 1.452 100 A CA -0.477 51.564 52.037 0.007 0.000 1.120 100 A CB -0.609 18.397 19.000 0.010 0.000 1.107 100 A HN 1.140 nan 8.150 nan 0.000 0.651 101 L N 1.002 122.234 121.223 0.015 0.000 2.640 101 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 101 L C -0.436 176.451 176.870 0.029 0.000 1.229 101 L CA 0.478 55.332 54.840 0.023 0.000 0.919 101 L CB 0.110 42.180 42.059 0.019 0.000 1.168 101 L HN 0.506 nan 8.230 nan 0.000 0.496 102 N N 3.448 122.175 118.700 0.044 0.000 2.453 102 N HA 0.603 5.343 4.740 -0.000 0.000 0.290 102 N C -1.403 174.141 175.510 0.058 0.000 1.250 102 N CA -0.481 52.598 53.050 0.047 0.000 0.815 102 N CB 2.341 40.862 38.487 0.057 0.000 1.381 102 N HN 0.311 nan 8.380 nan 0.000 0.510 103 V N 1.381 121.322 119.914 0.045 0.000 2.638 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 103 V C -0.771 175.336 176.094 0.022 0.000 1.052 103 V CA -0.644 61.681 62.300 0.043 0.000 0.885 103 V CB 2.064 33.903 31.823 0.026 0.000 0.999 103 V HN 0.488 nan 8.190 nan 0.000 0.424 104 Q N 2.586 122.399 119.800 0.021 0.000 2.394 104 Q HA 0.533 4.873 4.340 -0.000 0.000 0.273 104 Q C -0.611 175.375 176.000 -0.024 0.000 1.089 104 Q CA -0.488 55.288 55.803 -0.044 0.000 0.812 104 Q CB 3.264 31.893 28.738 -0.181 0.000 1.353 104 Q HN 0.865 nan 8.270 nan 0.000 0.438 105 E N 0.476 120.652 120.200 -0.040 0.000 2.504 105 E HA 0.638 4.988 4.350 -0.000 0.000 0.253 105 E C -1.126 175.457 176.600 -0.029 0.000 1.151 105 E CA -0.758 55.629 56.400 -0.023 0.000 0.972 105 E CB 1.487 31.174 29.700 -0.022 0.000 1.247 105 E HN 0.259 nan 8.360 nan 0.000 0.519 106 V N 2.543 122.447 119.914 -0.016 0.000 2.577 106 V HA 0.039 4.159 4.120 -0.000 0.000 0.294 106 V C 0.615 176.701 176.094 -0.013 0.000 1.052 106 V CA -0.586 61.706 62.300 -0.013 0.000 0.891 106 V CB 1.338 33.164 31.823 0.004 0.000 1.017 106 V HN 0.786 nan 8.190 nan 0.000 0.436 107 Q N 2.173 121.963 119.800 -0.017 0.000 2.028 107 Q HA -0.183 4.157 4.340 -0.000 0.000 0.213 107 Q C 0.318 176.311 176.000 -0.011 0.000 1.017 107 Q CA 1.917 57.711 55.803 -0.015 0.000 0.875 107 Q CB 0.023 28.751 28.738 -0.017 0.000 0.962 107 Q HN 0.751 nan 8.270 nan 0.000 0.413 108 N N 0.028 118.723 118.700 -0.009 0.000 2.524 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.261 108 N C -2.219 173.290 175.510 -0.001 0.000 0.998 108 N CA -1.166 51.880 53.050 -0.006 0.000 0.915 108 N CB 1.605 40.089 38.487 -0.006 0.000 1.187 108 N HN 0.092 nan 8.380 nan 0.000 0.507 109 P HA -0.086 nan 4.420 nan 0.000 0.223 109 P C 0.728 178.031 177.300 0.005 0.000 1.151 109 P CA 0.882 63.985 63.100 0.004 0.000 0.787 109 P CB 0.517 32.217 31.700 0.000 0.000 0.788 110 N N -0.226 118.475 118.700 0.002 0.000 2.609 110 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 110 N C 1.009 176.524 175.510 0.008 0.000 1.157 110 N CA 0.529 53.581 53.050 0.004 0.000 0.918 110 N CB -0.620 37.867 38.487 0.000 0.000 0.978 110 N HN 0.168 nan 8.380 nan 0.000 0.448 111 L N -1.272 119.955 121.223 0.008 0.000 3.358 111 L HA 0.271 4.611 4.340 -0.000 0.000 0.301 111 L C -0.108 176.770 176.870 0.012 0.000 1.276 111 L CA -0.212 54.634 54.840 0.010 0.000 1.028 111 L CB 0.520 42.580 42.059 0.002 0.000 1.421 111 L HN -0.013 nan 8.230 nan 0.000 0.604 112 S N 0.004 115.712 115.700 0.013 0.000 2.622 112 S HA 0.509 4.979 4.470 -0.000 0.000 0.283 112 S C 1.198 175.803 174.600 0.007 0.000 1.197 112 S CA 0.121 58.330 58.200 0.015 0.000 1.146 112 S CB 1.422 64.635 63.200 0.022 0.000 1.007 112 S HN 0.313 nan 8.310 nan 0.000 0.478 113 A N 7.057 129.879 122.820 0.002 0.000 1.929 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 113 A C -0.701 176.852 177.584 -0.051 0.000 1.211 113 A CA 2.190 54.212 52.037 -0.025 0.000 0.657 113 A CB -1.946 17.025 19.000 -0.048 0.000 0.827 113 A HN 0.672 nan 8.150 nan 0.000 0.462 114 P HA -0.104 nan 4.420 nan 0.000 0.219 114 P C 1.308 178.599 177.300 -0.015 0.000 1.146 114 P CA 0.882 63.961 63.100 -0.036 0.000 0.808 114 P CB -0.046 31.652 31.700 -0.004 0.000 0.779 115 L N -1.759 119.465 121.223 0.001 0.000 2.121 115 L HA -0.076 4.264 4.340 -0.000 0.000 0.200 115 L C 2.340 179.215 176.870 0.008 0.000 1.077 115 L CA 0.818 55.667 54.840 0.015 0.000 0.766 115 L CB -1.241 40.828 42.059 0.017 0.000 0.931 115 L HN -0.213 nan 8.230 nan 0.000 0.452 116 V N 0.813 120.729 119.914 0.003 0.000 2.250 116 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 116 V C 2.832 178.926 176.094 0.000 0.000 1.065 116 V CA 2.158 64.461 62.300 0.005 0.000 1.039 116 V CB -1.377 30.451 31.823 0.008 0.000 0.647 116 V HN 0.536 nan 8.190 nan 0.000 0.446 117 A N -0.790 122.016 122.820 -0.022 0.000 1.903 117 A HA -0.389 3.931 4.320 -0.000 0.000 0.219 117 A C 2.184 179.744 177.584 -0.041 0.000 1.191 117 A CA 2.643 54.652 52.037 -0.047 0.000 0.638 117 A CB -0.633 18.306 19.000 -0.103 0.000 0.823 117 A HN 0.690 nan 8.150 nan 0.000 0.451 118 Q N -1.453 118.339 119.800 -0.012 0.000 2.119 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 118 Q C 2.398 178.436 176.000 0.064 0.000 0.972 118 Q CA 1.254 57.080 55.803 0.038 0.000 0.847 118 Q CB -0.169 28.649 28.738 0.134 0.000 0.903 118 Q HN 0.666 nan 8.270 nan 0.000 0.433 119 R N 0.238 120.765 120.500 0.046 0.000 2.080 119 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 119 R C 2.100 178.436 176.300 0.059 0.000 1.137 119 R CA 1.568 57.696 56.100 0.045 0.000 0.943 119 R CB -0.318 29.998 30.300 0.026 0.000 0.846 119 R HN 0.138 nan 8.270 nan 0.000 0.431 120 V N 0.888 120.829 119.914 0.045 0.000 2.223 120 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 120 V C 2.502 178.630 176.094 0.056 0.000 1.045 120 V CA 2.026 64.359 62.300 0.056 0.000 1.000 120 V CB -0.980 30.866 31.823 0.039 0.000 0.635 120 V HN 0.580 nan 8.190 nan 0.000 0.445 121 A N -0.663 122.166 122.820 0.015 0.000 1.954 121 A HA -0.368 3.952 4.320 -0.000 0.000 0.222 121 A C 2.114 179.708 177.584 0.017 0.000 1.199 121 A CA 2.575 54.604 52.037 -0.013 0.000 0.657 121 A CB -0.689 18.267 19.000 -0.074 0.000 0.823 121 A HN 0.698 nan 8.150 nan 0.000 0.463 122 E N -0.670 119.565 120.200 0.058 0.000 2.023 122 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 122 E C 2.301 178.948 176.600 0.077 0.000 1.003 122 E CA 1.492 57.940 56.400 0.080 0.000 0.809 122 E CB -0.300 29.467 29.700 0.110 0.000 0.755 122 E HN 0.792 nan 8.360 nan 0.000 0.449 123 Q N 0.188 120.081 119.800 0.154 0.000 2.248 123 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 123 Q C 2.145 178.199 176.000 0.089 0.000 0.984 123 Q CA 0.907 56.890 55.803 0.300 0.000 0.875 123 Q CB -0.192 28.823 28.738 0.462 0.000 0.910 123 Q HN 0.407 nan 8.270 nan 0.000 0.433 124 I N 0.385 120.987 120.570 0.054 0.000 2.830 124 I HA -0.175 3.995 4.170 -0.000 0.000 0.263 124 I C 1.495 177.572 176.117 -0.068 0.000 1.230 124 I CA 0.854 62.160 61.300 0.010 0.000 1.480 124 I CB 0.046 38.064 38.000 0.031 0.000 1.095 124 I HN 0.193 nan 8.210 nan 0.000 0.455 125 E N 0.314 120.457 120.200 -0.095 0.000 2.400 125 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 125 E C 1.690 178.172 176.600 -0.195 0.000 1.012 125 E CA 0.135 56.460 56.400 -0.125 0.000 0.875 125 E CB 0.335 29.986 29.700 -0.082 0.000 0.859 125 E HN 0.288 nan 8.360 nan 0.000 0.498 126 R N 0.615 120.906 120.500 -0.350 0.000 2.317 126 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 126 R C -0.524 175.268 176.300 -0.846 0.000 0.914 126 R CA -0.092 55.663 56.100 -0.576 0.000 1.060 126 R CB 0.178 30.029 30.300 -0.748 0.000 1.015 126 R HN -0.083 nan 8.270 nan 0.000 0.498 127 R N 0.216 120.383 120.500 -0.555 0.000 2.717 127 R HA -0.177 4.163 4.340 -0.000 0.000 0.298 127 R C -1.262 174.799 176.300 -0.398 0.000 0.971 127 R CA 0.559 56.464 56.100 -0.325 0.000 0.773 127 R CB -1.965 28.250 30.300 -0.143 0.000 2.073 127 R HN 0.019 nan 8.270 nan 0.000 0.494 128 F N 0.029 120.010 119.950 0.051 0.000 2.618 128 F HA 0.675 5.202 4.527 -0.000 0.000 0.332 128 F C 0.914 176.737 175.800 0.038 0.000 1.061 128 F CA -1.663 56.360 58.000 0.038 0.000 0.974 128 F CB 1.038 40.056 39.000 0.031 0.000 1.310 128 F HN 0.342 nan 8.300 nan 0.000 0.491 129 A N 1.160 124.136 122.820 0.260 0.000 2.729 129 A HA 0.259 4.579 4.320 -0.000 0.000 0.291 129 A C 1.142 178.806 177.584 0.134 0.000 1.574 129 A CA -0.019 52.104 52.037 0.144 0.000 1.194 129 A CB -1.243 17.817 19.000 0.099 0.000 1.047 129 A HN 0.703 nan 8.150 nan 0.000 0.578 130 V N 2.718 122.707 119.914 0.126 0.000 2.511 130 V HA -0.338 3.782 4.120 -0.000 0.000 0.257 130 V C 2.483 178.633 176.094 0.093 0.000 1.088 130 V CA 2.627 64.994 62.300 0.112 0.000 1.098 130 V CB -1.152 30.730 31.823 0.098 0.000 0.674 130 V HN 0.950 nan 8.190 nan 0.000 0.470 131 R N 0.678 121.228 120.500 0.083 0.000 2.147 131 R HA -0.067 4.273 4.340 -0.000 0.000 0.209 131 R C 2.490 178.828 176.300 0.063 0.000 1.129 131 R CA 1.765 57.909 56.100 0.072 0.000 0.914 131 R CB -0.783 29.555 30.300 0.063 0.000 0.771 131 R HN 0.300 nan 8.270 nan 0.000 0.474 132 R N 0.004 120.536 120.500 0.053 0.000 2.196 132 R HA -0.299 4.041 4.340 -0.000 0.000 0.259 132 R C 1.965 178.284 176.300 0.031 0.000 1.154 132 R CA 2.141 58.263 56.100 0.036 0.000 0.976 132 R CB -0.704 29.610 30.300 0.024 0.000 0.888 132 R HN 0.462 nan 8.270 nan 0.000 0.453 133 A N 0.973 123.824 122.820 0.051 0.000 1.859 133 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 133 A C 2.157 179.765 177.584 0.040 0.000 1.209 133 A CA 2.118 54.186 52.037 0.052 0.000 0.639 133 A CB -0.780 18.286 19.000 0.111 0.000 0.835 133 A HN 0.415 nan 8.150 nan 0.000 0.450 134 I N -1.345 119.255 120.570 0.050 0.000 2.058 134 I HA -0.286 3.884 4.170 -0.000 0.000 0.235 134 I C 2.444 178.576 176.117 0.025 0.000 1.053 134 I CA 1.891 63.214 61.300 0.037 0.000 1.313 134 I CB -0.540 37.486 38.000 0.042 0.000 1.039 134 I HN 0.247 nan 8.210 nan 0.000 0.396 135 K N 0.711 121.130 120.400 0.032 0.000 2.159 135 K HA -0.341 3.979 4.320 -0.000 0.000 0.217 135 K C 2.042 178.652 176.600 0.017 0.000 1.048 135 K CA 2.361 58.665 56.287 0.028 0.000 0.941 135 K CB -0.435 32.085 32.500 0.034 0.000 0.738 135 K HN 0.473 nan 8.250 nan 0.000 0.469 136 Q N -2.338 117.469 119.800 0.011 0.000 2.394 136 Q HA 0.212 4.552 4.340 -0.000 0.000 0.218 136 Q C 1.744 177.745 176.000 0.002 0.000 0.907 136 Q CA 0.626 56.432 55.803 0.004 0.000 0.919 136 Q CB 0.030 28.766 28.738 -0.004 0.000 1.051 136 Q HN 0.342 nan 8.270 nan 0.000 0.538 137 A N 0.219 123.042 122.820 0.005 0.000 2.054 137 A HA -0.196 4.124 4.320 -0.000 0.000 0.223 137 A C 1.937 179.527 177.584 0.009 0.000 1.169 137 A CA 1.797 53.838 52.037 0.007 0.000 0.655 137 A CB -0.622 18.388 19.000 0.017 0.000 0.812 137 A HN 0.295 nan 8.150 nan 0.000 0.462 138 V N -1.131 118.788 119.914 0.007 0.000 2.278 138 V HA -0.222 3.898 4.120 -0.000 0.000 0.238 138 V C 2.371 178.471 176.094 0.010 0.000 1.039 138 V CA 1.848 64.152 62.300 0.007 0.000 1.017 138 V CB -1.001 30.820 31.823 -0.004 0.000 0.657 138 V HN 0.624 nan 8.190 nan 0.000 0.462 139 Q N 0.603 120.408 119.800 0.008 0.000 2.204 139 Q HA -0.360 3.980 4.340 -0.000 0.000 0.220 139 Q C 2.133 178.138 176.000 0.009 0.000 1.064 139 Q CA 2.866 58.675 55.803 0.010 0.000 0.946 139 Q CB -0.585 28.157 28.738 0.007 0.000 1.083 139 Q HN 0.477 nan 8.270 nan 0.000 0.443 140 R N -1.097 119.407 120.500 0.006 0.000 2.196 140 R HA -0.272 4.068 4.340 -0.000 0.000 0.244 140 R C 2.195 178.501 176.300 0.009 0.000 1.121 140 R CA 2.513 58.616 56.100 0.005 0.000 0.930 140 R CB -1.039 29.263 30.300 0.002 0.000 0.890 140 R HN 0.315 nan 8.270 nan 0.000 0.435 141 V N 1.162 121.084 119.914 0.014 0.000 2.215 141 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 141 V C 2.432 178.539 176.094 0.022 0.000 1.054 141 V CA 2.252 64.563 62.300 0.020 0.000 1.012 141 V CB -0.505 31.336 31.823 0.030 0.000 0.639 141 V HN 0.393 nan 8.190 nan 0.000 0.448 142 M N -0.618 118.998 119.600 0.027 0.000 2.337 142 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 142 M C 2.034 178.346 176.300 0.020 0.000 1.067 142 M CA 1.594 56.912 55.300 0.029 0.000 1.074 142 M CB -1.403 31.215 32.600 0.030 0.000 1.395 142 M HN 0.554 nan 8.290 nan 0.000 0.431 143 E N -0.327 119.882 120.200 0.014 0.000 2.190 143 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 143 E C 1.837 178.441 176.600 0.007 0.000 0.978 143 E CA 0.650 57.056 56.400 0.010 0.000 0.839 143 E CB 0.443 30.146 29.700 0.006 0.000 0.787 143 E HN 0.382 nan 8.360 nan 0.000 0.473 144 S N -0.611 115.093 115.700 0.006 0.000 2.331 144 S HA 0.146 4.616 4.470 -0.000 0.000 0.208 144 S C 0.802 175.403 174.600 0.002 0.000 1.032 144 S CA 0.926 59.127 58.200 0.003 0.000 0.991 144 S CB 0.243 63.444 63.200 0.002 0.000 0.980 144 S HN 0.373 nan 8.310 nan 0.000 0.433 145 G N -0.136 108.666 108.800 0.003 0.000 1.882 145 G HA2 0.536 4.496 3.960 -0.000 0.000 0.256 145 G HA3 0.536 4.496 3.960 -0.000 0.000 0.256 145 G C -1.235 173.662 174.900 -0.005 0.000 2.065 145 G CA -0.022 45.077 45.100 -0.001 0.000 0.882 145 G HN 0.753 nan 8.290 nan 0.000 0.574 146 A N 2.393 125.216 122.820 0.006 0.000 2.528 146 A HA 0.593 4.913 4.320 -0.000 0.000 0.306 146 A C 0.061 177.680 177.584 0.058 0.000 1.042 146 A CA -0.733 51.307 52.037 0.005 0.000 0.950 146 A CB 0.736 19.751 19.000 0.024 0.000 1.374 146 A HN 0.550 nan 8.150 nan 0.000 0.387 147 K N 1.653 122.091 120.400 0.064 0.000 3.358 147 K HA 0.371 4.691 4.320 -0.000 0.000 0.297 147 K C 0.574 177.413 176.600 0.399 0.000 1.064 147 K CA 0.737 57.146 56.287 0.203 0.000 1.144 147 K CB -0.240 32.380 32.500 0.201 0.000 1.289 147 K HN 1.522 nan 8.250 nan 0.000 0.372 148 G N -0.213 108.745 108.800 0.263 0.000 2.351 148 G HA2 0.349 4.309 3.960 -0.000 0.000 0.472 148 G HA3 0.349 4.309 3.960 -0.000 0.000 0.472 148 G C -1.738 173.274 174.900 0.186 0.000 1.570 148 G CA -0.593 44.634 45.100 0.212 0.000 0.921 148 G HN 0.323 nan 8.290 nan 0.000 0.674 149 A N 1.102 123.980 122.820 0.098 0.000 2.582 149 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 149 A C -0.699 176.891 177.584 0.011 0.000 1.059 149 A CA 0.140 52.232 52.037 0.092 0.000 0.705 149 A CB 1.958 21.008 19.000 0.084 0.000 1.279 149 A HN 1.822 nan 8.150 nan 0.000 0.404 150 K N 1.022 121.434 120.400 0.019 0.000 2.512 150 K HA 0.858 5.178 4.320 -0.000 0.000 0.263 150 K C -1.931 174.643 176.600 -0.043 0.000 0.966 150 K CA -0.598 55.610 56.287 -0.132 0.000 0.851 150 K CB 2.431 34.722 32.500 -0.348 0.000 1.395 150 K HN 0.768 nan 8.250 nan 0.000 0.440 151 V N 3.224 123.053 119.914 -0.142 0.000 3.087 151 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 151 V C -0.995 175.043 176.094 -0.093 0.000 1.187 151 V CA -0.797 61.483 62.300 -0.034 0.000 0.999 151 V CB 2.014 33.839 31.823 0.004 0.000 1.049 151 V HN 0.848 nan 8.190 nan 0.000 0.431 152 I N 0.590 121.170 120.570 0.016 0.000 2.775 152 I HA 0.818 4.988 4.170 -0.000 0.000 0.295 152 I C -1.379 174.804 176.117 0.110 0.000 1.287 152 I CA -0.941 60.388 61.300 0.048 0.000 1.029 152 I CB 2.115 40.147 38.000 0.054 0.000 1.282 152 I HN 0.279 nan 8.210 nan 0.000 0.426 153 V N 3.073 123.056 119.914 0.116 0.000 2.715 153 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 153 V C 0.910 177.082 176.094 0.129 0.000 1.054 153 V CA -0.007 62.364 62.300 0.118 0.000 0.928 153 V CB 1.692 33.575 31.823 0.100 0.000 1.007 153 V HN 1.082 nan 8.190 nan 0.000 0.437 154 S N 3.509 119.288 115.700 0.131 0.000 2.118 154 S HA 0.364 4.834 4.470 -0.000 0.000 0.160 154 S C 0.548 175.211 174.600 0.105 0.000 1.407 154 S CA 0.509 58.782 58.200 0.123 0.000 2.425 154 S CB -0.305 62.970 63.200 0.126 0.000 0.270 154 S HN 1.486 nan 8.310 nan 0.000 0.349 155 G N -2.279 106.579 108.800 0.097 0.000 2.659 155 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 155 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 155 G C -0.524 174.436 174.900 0.100 0.000 1.369 155 G CA -0.917 44.235 45.100 0.087 0.000 0.937 155 G HN 0.534 nan 8.290 nan 0.000 0.485 156 R N -0.454 120.100 120.500 0.090 0.000 3.054 156 R HA -0.120 4.220 4.340 -0.000 0.000 0.493 156 R C 0.384 176.738 176.300 0.091 0.000 0.840 156 R CA -0.100 56.062 56.100 0.103 0.000 1.153 156 R CB -1.827 28.604 30.300 0.218 0.000 1.948 156 R HN 0.636 nan 8.270 nan 0.000 0.451 157 I N 1.340 121.953 120.570 0.071 0.000 2.906 157 I HA -0.131 4.039 4.170 -0.000 0.000 0.302 157 I C 1.718 177.828 176.117 -0.012 0.000 1.220 157 I CA 2.017 63.354 61.300 0.062 0.000 1.441 157 I CB 0.182 38.216 38.000 0.057 0.000 1.336 157 I HN 0.544 nan 8.210 nan 0.000 0.565 158 G N 4.636 113.435 108.800 -0.002 0.000 2.200 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 158 G C 1.033 175.760 174.900 -0.287 0.000 0.993 158 G CA 0.671 45.726 45.100 -0.076 0.000 0.701 158 G HN 1.743 nan 8.290 nan 0.000 0.524 159 G N -1.632 106.847 108.800 -0.536 0.000 2.148 159 G HA2 0.154 4.114 3.960 -0.000 0.000 0.254 159 G HA3 0.154 4.114 3.960 -0.000 0.000 0.254 159 G C 1.014 175.624 174.900 -0.483 0.000 0.981 159 G CA 1.068 45.493 45.100 -1.125 0.000 0.670 159 G HN 2.302 nan 8.290 nan 0.000 0.528 160 A N -0.458 122.219 122.820 -0.237 0.000 2.504 160 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 160 A C 1.249 178.780 177.584 -0.090 0.000 1.100 160 A CA 1.482 53.445 52.037 -0.123 0.000 0.786 160 A CB 0.175 19.138 19.000 -0.061 0.000 1.050 160 A HN 0.625 nan 8.150 nan 0.000 0.512 161 E N -1.413 118.757 120.200 -0.050 0.000 2.307 161 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 161 E C 0.291 176.889 176.600 -0.003 0.000 0.975 161 E CA 0.199 56.586 56.400 -0.022 0.000 0.878 161 E CB 0.204 29.893 29.700 -0.019 0.000 0.845 161 E HN 0.615 nan 8.360 nan 0.000 0.488 162 Q N 0.823 120.620 119.800 -0.006 0.000 2.331 162 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 162 Q C -1.267 174.740 176.000 0.012 0.000 0.957 162 Q CA -0.328 55.478 55.803 0.005 0.000 0.923 162 Q CB 1.420 30.158 28.738 0.001 0.000 1.212 162 Q HN 0.185 nan 8.270 nan 0.000 0.443 163 A N 5.408 128.243 122.820 0.025 0.000 2.522 163 A HA 0.274 4.594 4.320 -0.000 0.000 0.256 163 A C 0.078 177.683 177.584 0.036 0.000 1.086 163 A CA 0.024 52.084 52.037 0.038 0.000 0.763 163 A CB 0.177 19.205 19.000 0.047 0.000 1.024 163 A HN 0.907 nan 8.150 nan 0.000 0.502 164 R N 0.653 121.178 120.500 0.042 0.000 2.103 164 R HA 0.723 5.063 4.340 -0.000 0.000 0.155 164 R C -0.392 175.945 176.300 0.062 0.000 1.173 164 R CA 0.162 56.288 56.100 0.044 0.000 1.504 164 R CB 0.249 30.574 30.300 0.041 0.000 1.742 164 R HN 0.724 nan 8.270 nan 0.000 0.595 165 T N 0.629 115.228 114.554 0.075 0.000 4.391 165 T HA 0.082 4.432 4.350 -0.000 0.000 0.384 165 T C -1.987 172.793 174.700 0.134 0.000 1.000 165 T CA -0.522 61.642 62.100 0.106 0.000 1.038 165 T CB 0.924 69.854 68.868 0.104 0.000 1.175 165 T HN 0.340 nan 8.240 nan 0.000 0.466 166 E N 3.374 123.663 120.200 0.147 0.000 2.197 166 E HA 0.605 4.955 4.350 -0.000 0.000 0.281 166 E C -0.513 176.231 176.600 0.239 0.000 0.995 166 E CA -0.476 56.028 56.400 0.173 0.000 0.808 166 E CB 0.720 30.498 29.700 0.129 0.000 1.093 166 E HN 0.625 nan 8.360 nan 0.000 0.394 167 W N 3.463 124.780 121.300 0.028 0.000 1.763 167 W HA 0.613 5.273 4.660 -0.000 0.000 0.645 167 W C -0.317 176.215 176.519 0.023 0.000 1.367 167 W CA 0.717 58.074 57.345 0.019 0.000 1.064 167 W CB -0.054 29.410 29.460 0.006 0.000 3.517 167 W HN 0.611 nan 8.180 nan 0.000 0.762 168 A N 0.231 123.121 122.820 0.117 0.000 2.406 168 A HA 0.400 4.720 4.320 -0.000 0.000 0.668 168 A C -0.555 176.856 177.584 -0.289 0.000 0.230 168 A CA -0.050 51.975 52.037 -0.021 0.000 0.150 168 A CB -1.832 17.195 19.000 0.045 0.000 3.867 168 A HN 1.494 nan 8.150 nan 0.000 0.535 169 A N 1.837 124.447 122.820 -0.350 0.000 2.539 169 A HA 1.057 5.377 4.320 -0.000 0.000 0.272 169 A C -0.074 177.436 177.584 -0.122 0.000 1.286 169 A CA 0.349 52.189 52.037 -0.329 0.000 0.792 169 A CB 1.358 20.017 19.000 -0.568 0.000 1.355 169 A HN 2.255 nan 8.150 nan 0.000 0.472 170 Q N -2.276 117.476 119.800 -0.081 0.000 2.736 170 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 170 Q C -0.034 175.969 176.000 0.005 0.000 0.948 170 Q CA 0.385 56.181 55.803 -0.013 0.000 0.854 170 Q CB 0.969 29.709 28.738 0.003 0.000 1.569 170 Q HN 2.765 nan 8.270 nan 0.000 0.405 171 G N 2.321 111.135 108.800 0.023 0.000 2.509 171 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.259 171 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.259 171 G C -0.986 173.922 174.900 0.014 0.000 1.169 171 G CA 0.084 45.207 45.100 0.040 0.000 0.953 171 G HN 0.645 nan 8.290 nan 0.000 0.563 172 R N -1.048 119.458 120.500 0.010 0.000 2.750 172 R HA 0.644 4.984 4.340 -0.000 0.000 0.281 172 R C -1.185 174.976 176.300 -0.232 0.000 0.972 172 R CA -0.665 55.361 56.100 -0.124 0.000 0.912 172 R CB 2.599 32.778 30.300 -0.202 0.000 1.187 172 R HN 0.635 nan 8.270 nan 0.000 0.464 173 V N 2.663 122.416 119.914 -0.270 0.000 2.666 173 V HA 0.172 4.292 4.120 -0.000 0.000 0.261 173 V C -2.367 173.614 176.094 -0.189 0.000 0.892 173 V CA -1.071 61.099 62.300 -0.215 0.000 0.937 173 V CB 1.361 33.139 31.823 -0.075 0.000 1.063 173 V HN 0.684 nan 8.190 nan 0.000 0.494 174 P HA 0.177 nan 4.420 nan 0.000 0.235 174 P C 1.173 178.487 177.300 0.022 0.000 1.720 174 P CA 0.067 63.078 63.100 -0.149 0.000 1.003 174 P CB 0.141 31.692 31.700 -0.248 0.000 1.968 175 L N -0.423 120.854 121.223 0.090 0.000 2.263 175 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 175 L C 2.256 179.240 176.870 0.189 0.000 1.111 175 L CA 1.571 56.505 54.840 0.155 0.000 0.773 175 L CB -0.936 41.209 42.059 0.143 0.000 0.906 175 L HN 0.448 nan 8.230 nan 0.000 0.439 176 H N -1.425 117.723 119.070 0.129 0.000 2.529 176 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 176 H C 0.322 175.758 175.328 0.179 0.000 0.999 176 H CA 0.504 56.657 56.048 0.175 0.000 1.256 176 H CB 0.205 30.019 29.762 0.088 0.000 1.402 176 H HN 0.245 nan 8.280 nan 0.000 0.566 177 T N 2.339 117.009 114.554 0.193 0.000 2.806 177 T HA 0.082 4.432 4.350 -0.000 0.000 0.290 177 T C 1.311 176.002 174.700 -0.015 0.000 0.966 177 T CA -0.562 61.592 62.100 0.089 0.000 1.060 177 T CB 1.612 70.520 68.868 0.067 0.000 0.927 177 T HN -0.028 nan 8.240 nan 0.000 0.485 178 L N 2.861 124.012 121.223 -0.120 0.000 2.013 178 L HA 0.089 4.429 4.340 -0.000 0.000 0.204 178 L C 1.773 178.560 176.870 -0.139 0.000 1.081 178 L CA 1.542 56.215 54.840 -0.279 0.000 0.751 178 L CB -1.018 40.842 42.059 -0.333 0.000 0.901 178 L HN 0.698 nan 8.230 nan 0.000 0.440 179 R N 0.444 120.898 120.500 -0.075 0.000 3.572 179 R HA 0.265 4.605 4.340 -0.000 0.000 0.186 179 R C 0.564 176.888 176.300 0.040 0.000 1.727 179 R CA 0.705 56.788 56.100 -0.030 0.000 1.267 179 R CB -0.633 29.657 30.300 -0.016 0.000 1.318 179 R HN 0.239 nan 8.270 nan 0.000 0.718 180 A N 2.344 125.205 122.820 0.069 0.000 2.048 180 A HA 0.095 4.415 4.320 -0.000 0.000 0.197 180 A C 0.422 178.134 177.584 0.213 0.000 1.486 180 A CA 0.083 52.271 52.037 0.251 0.000 1.029 180 A CB 0.144 19.299 19.000 0.258 0.000 1.101 180 A HN 0.677 nan 8.150 nan 0.000 0.470 181 N N -0.379 118.368 118.700 0.079 0.000 2.573 181 N HA -0.134 4.606 4.740 -0.000 0.000 0.275 181 N C -1.000 174.563 175.510 0.088 0.000 1.208 181 N CA 0.678 53.741 53.050 0.021 0.000 0.688 181 N CB -1.438 37.014 38.487 -0.058 0.000 0.882 181 N HN 0.455 nan 8.380 nan 0.000 0.548 182 I N 0.907 121.548 120.570 0.118 0.000 2.411 182 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 182 I C 0.180 176.347 176.117 0.084 0.000 1.012 182 I CA -0.961 60.441 61.300 0.170 0.000 1.119 182 I CB 1.353 39.510 38.000 0.262 0.000 1.261 182 I HN 0.325 nan 8.210 nan 0.000 0.448 183 D N 5.715 126.157 120.400 0.069 0.000 2.382 183 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 183 D C -1.450 174.879 176.300 0.049 0.000 1.120 183 D CA 0.489 54.514 54.000 0.042 0.000 0.890 183 D CB 1.240 42.058 40.800 0.030 0.000 1.201 183 D HN 0.438 nan 8.370 nan 0.000 0.433 184 Y N 1.307 121.523 120.300 -0.141 0.000 2.457 184 Y HA 0.535 5.085 4.550 -0.000 0.000 0.343 184 Y C -0.702 175.145 175.900 -0.087 0.000 0.994 184 Y CA -0.585 57.372 58.100 -0.239 0.000 1.031 184 Y CB 1.790 40.041 38.460 -0.348 0.000 1.246 184 Y HN 0.345 nan 8.280 nan 0.000 0.449 185 G N 4.318 112.722 108.800 -0.659 0.000 2.563 185 G HA2 0.560 4.520 3.960 -0.000 0.000 0.302 185 G HA3 0.560 4.520 3.960 -0.000 0.000 0.302 185 G C -2.581 171.993 174.900 -0.545 0.000 1.301 185 G CA -0.723 44.099 45.100 -0.462 0.000 0.965 185 G HN 0.580 nan 8.290 nan 0.000 0.480 186 F N 1.327 121.023 119.950 -0.423 0.000 2.569 186 F HA 0.816 5.343 4.527 -0.000 0.000 0.312 186 F C -0.245 175.482 175.800 -0.122 0.000 1.109 186 F CA -0.947 56.891 58.000 -0.270 0.000 0.919 186 F CB 1.985 40.873 39.000 -0.187 0.000 1.211 186 F HN 0.812 nan 8.300 nan 0.000 0.446 187 A N 5.012 127.230 122.820 -1.004 0.000 2.486 187 A HA 0.850 5.170 4.320 -0.000 0.000 0.289 187 A C -2.203 174.814 177.584 -0.945 0.000 1.176 187 A CA -0.719 50.844 52.037 -0.790 0.000 0.757 187 A CB 1.713 20.501 19.000 -0.352 0.000 1.337 187 A HN 0.640 nan 8.150 nan 0.000 0.423 188 L N 1.554 122.460 121.223 -0.529 0.000 2.408 188 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 188 L C 0.506 177.260 176.870 -0.195 0.000 1.053 188 L CA -0.108 54.533 54.840 -0.331 0.000 0.922 188 L CB 0.222 42.141 42.059 -0.232 0.000 1.261 188 L HN 0.880 nan 8.230 nan 0.000 0.458 189 A N 4.694 127.428 122.820 -0.144 0.000 2.475 189 A HA 0.305 4.625 4.320 -0.000 0.000 0.293 189 A C 0.715 178.234 177.584 -0.107 0.000 1.252 189 A CA -0.300 51.676 52.037 -0.101 0.000 0.920 189 A CB -0.327 18.639 19.000 -0.058 0.000 1.125 189 A HN 0.687 nan 8.150 nan 0.000 0.528 190 R N 2.625 123.052 120.500 -0.123 0.000 2.235 190 R HA 0.411 4.751 4.340 -0.000 0.000 0.338 190 R C 0.012 176.199 176.300 -0.189 0.000 1.087 190 R CA -0.094 55.925 56.100 -0.134 0.000 0.948 190 R CB 0.032 30.267 30.300 -0.110 0.000 1.099 190 R HN 0.562 nan 8.270 nan 0.000 0.483 191 T N -0.995 113.383 114.554 -0.295 0.000 2.884 191 T HA 0.168 4.518 4.350 -0.000 0.000 0.277 191 T C 1.271 175.700 174.700 -0.453 0.000 0.976 191 T CA -0.615 61.183 62.100 -0.504 0.000 0.956 191 T CB 1.447 69.648 68.868 -1.112 0.000 1.113 191 T HN 0.406 nan 8.240 nan 0.000 0.554 192 T N -0.005 114.255 114.554 -0.489 0.000 2.821 192 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 192 T C 0.712 175.317 174.700 -0.158 0.000 1.046 192 T CA 1.357 63.322 62.100 -0.224 0.000 1.139 192 T CB -0.686 68.135 68.868 -0.079 0.000 0.871 192 T HN 0.819 nan 8.240 nan 0.000 0.454 193 Y N 1.327 121.620 120.300 -0.012 0.000 2.880 193 Y HA 0.629 5.179 4.550 -0.000 0.000 0.386 193 Y C 0.861 176.760 175.900 -0.003 0.000 1.172 193 Y CA -1.152 56.944 58.100 -0.006 0.000 1.770 193 Y CB -0.750 37.706 38.460 -0.006 0.000 1.809 193 Y HN 0.297 nan 8.280 nan 0.000 0.472 194 G N -0.431 108.347 108.800 -0.038 0.000 2.627 194 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 194 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 194 G C -1.463 173.397 174.900 -0.066 0.000 1.331 194 G CA -0.621 44.473 45.100 -0.010 0.000 0.891 194 G HN 0.480 nan 8.290 nan 0.000 0.539 195 V N 0.848 120.757 119.914 -0.009 0.000 2.667 195 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 195 V C 0.018 176.129 176.094 0.028 0.000 1.048 195 V CA -0.935 61.357 62.300 -0.012 0.000 0.928 195 V CB 1.677 33.503 31.823 0.006 0.000 1.004 195 V HN 0.751 nan 8.190 nan 0.000 0.444 196 L N 3.113 124.346 121.223 0.016 0.000 2.381 196 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 196 L C 0.418 177.320 176.870 0.053 0.000 0.988 196 L CA 0.026 54.896 54.840 0.051 0.000 0.824 196 L CB 1.540 43.627 42.059 0.047 0.000 1.263 196 L HN 0.812 nan 8.230 nan 0.000 0.410 197 G N 2.806 111.685 108.800 0.132 0.000 2.356 197 G HA2 0.553 4.513 3.960 -0.000 0.000 0.298 197 G HA3 0.553 4.513 3.960 -0.000 0.000 0.298 197 G C -0.699 174.318 174.900 0.195 0.000 1.145 197 G CA -0.196 45.053 45.100 0.247 0.000 0.850 197 G HN 0.304 nan 8.290 nan 0.000 0.487 198 V N 2.150 122.131 119.914 0.111 0.000 2.656 198 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 198 V C -0.247 175.951 176.094 0.173 0.000 1.051 198 V CA -0.939 61.410 62.300 0.082 0.000 0.893 198 V CB 1.903 33.699 31.823 -0.045 0.000 0.999 198 V HN 0.793 nan 8.190 nan 0.000 0.426 199 K N 2.301 122.811 120.400 0.183 0.000 2.477 199 K HA 0.916 5.236 4.320 -0.000 0.000 0.255 199 K C -0.957 175.729 176.600 0.143 0.000 0.952 199 K CA -0.715 55.674 56.287 0.169 0.000 0.826 199 K CB 2.929 35.661 32.500 0.387 0.000 1.331 199 K HN 0.846 nan 8.250 nan 0.000 0.437 200 A N 1.755 124.583 122.820 0.013 0.000 2.414 200 A HA 0.723 5.043 4.320 -0.000 0.000 0.306 200 A C -1.894 175.764 177.584 0.124 0.000 1.054 200 A CA -0.614 51.490 52.037 0.112 0.000 0.724 200 A CB 0.827 19.827 19.000 -0.000 0.000 1.267 200 A HN 0.600 nan 8.150 nan 0.000 0.418 201 Y N 1.892 122.232 120.300 0.066 0.000 2.346 201 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 201 Y C -0.271 175.686 175.900 0.096 0.000 0.985 201 Y CA -1.013 57.160 58.100 0.122 0.000 1.112 201 Y CB 1.761 40.286 38.460 0.108 0.000 1.170 201 Y HN 0.466 nan 8.280 nan 0.000 0.447 202 I N 4.572 125.266 120.570 0.207 0.000 2.418 202 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 202 I C -1.033 175.219 176.117 0.225 0.000 1.008 202 I CA -0.827 60.578 61.300 0.175 0.000 1.104 202 I CB 1.648 39.704 38.000 0.093 0.000 1.264 202 I HN 0.453 nan 8.210 nan 0.000 0.438 203 F N 7.606 127.596 119.950 0.066 0.000 2.361 203 F HA 0.514 5.041 4.527 -0.000 0.000 0.364 203 F C -0.296 175.524 175.800 0.032 0.000 1.120 203 F CA -0.316 57.715 58.000 0.053 0.000 1.102 203 F CB 0.672 39.706 39.000 0.057 0.000 1.183 203 F HN 0.343 nan 8.300 nan 0.000 0.476 204 L N 4.152 125.129 121.223 -0.410 0.000 2.611 204 L HA 0.579 4.919 4.340 -0.000 0.000 0.187 204 L C 1.556 178.071 176.870 -0.592 0.000 1.334 204 L CA -0.182 54.422 54.840 -0.392 0.000 2.722 204 L CB -1.127 40.822 42.059 -0.182 0.000 2.570 204 L HN 0.571 nan 8.230 nan 0.000 1.073 205 G N -1.119 107.464 108.800 -0.362 0.000 2.631 205 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 205 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 205 G C -0.545 174.182 174.900 -0.288 0.000 1.302 205 G CA 0.106 45.037 45.100 -0.282 0.000 1.002 205 G HN 0.502 nan 8.290 nan 0.000 0.519 206 E N -2.996 117.125 120.200 -0.131 0.000 1.740 206 E HA 0.206 4.556 4.350 -0.000 0.000 0.141 206 E C -0.011 176.584 176.600 -0.009 0.000 1.657 206 E CA -0.575 55.807 56.400 -0.029 0.000 1.018 206 E CB 0.455 30.179 29.700 0.039 0.000 1.903 206 E HN 0.371 nan 8.360 nan 0.000 0.626 207 V N 0.163 120.088 119.914 0.018 0.000 5.353 207 V HA -0.168 3.952 4.120 -0.000 0.000 0.169 207 V C 0.484 176.576 176.094 -0.004 0.000 0.732 207 V CA 2.045 64.351 62.300 0.011 0.000 0.585 207 V CB -3.025 28.805 31.823 0.011 0.000 0.222 207 V HN 0.517 nan 8.190 nan 0.000 0.391 208 I N 0.000 120.565 120.570 -0.008 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