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 3e47_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.014 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 T N 4.004 118.553 114.554 -0.009 0.000 2.864 2 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 2 T C -0.212 174.497 174.700 0.015 0.000 1.011 2 T CA -0.667 61.431 62.100 -0.003 0.000 0.975 2 T CB 0.203 69.062 68.868 -0.016 0.000 0.962 2 T HN 0.678 nan 8.240 nan 0.000 0.448 3 I N 1.146 121.734 120.570 0.030 0.000 2.647 3 I HA 0.950 5.120 4.170 -0.000 0.000 0.295 3 I C -0.621 175.531 176.117 0.060 0.000 1.078 3 I CA -1.453 59.878 61.300 0.050 0.000 1.048 3 I CB 2.132 40.172 38.000 0.068 0.000 1.239 3 I HN 0.413 nan 8.210 nan 0.000 0.421 4 V N 1.209 121.165 119.914 0.071 0.000 3.078 4 V HA 1.042 5.162 4.120 -0.000 0.000 0.311 4 V C -0.321 175.830 176.094 0.094 0.000 1.138 4 V CA -0.334 62.016 62.300 0.084 0.000 1.007 4 V CB 1.553 33.433 31.823 0.095 0.000 1.045 4 V HN 1.136 nan 8.190 nan 0.000 0.432 5 G N 0.611 109.472 108.800 0.101 0.000 2.617 5 G HA2 0.685 4.645 3.960 -0.000 0.000 0.306 5 G HA3 0.685 4.645 3.960 -0.000 0.000 0.306 5 G C -1.649 173.335 174.900 0.139 0.000 1.360 5 G CA -0.752 44.410 45.100 0.105 0.000 0.983 5 G HN 1.197 nan 8.290 nan 0.000 0.496 6 V N 2.581 122.600 119.914 0.174 0.000 2.668 6 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 6 V C -0.450 175.823 176.094 0.298 0.000 1.071 6 V CA -1.132 61.327 62.300 0.265 0.000 0.894 6 V CB 2.082 34.080 31.823 0.291 0.000 1.008 6 V HN 0.656 nan 8.190 nan 0.000 0.425 7 K N 4.136 124.746 120.400 0.349 0.000 2.205 7 K HA 0.615 4.935 4.320 -0.000 0.000 0.279 7 K C -0.788 176.047 176.600 0.391 0.000 1.027 7 K CA -0.109 56.351 56.287 0.288 0.000 0.932 7 K CB 1.683 34.384 32.500 0.335 0.000 1.032 7 K HN 0.618 nan 8.250 nan 0.000 0.466 8 F N -0.517 119.525 119.950 0.153 0.000 2.631 8 F HA 0.289 4.816 4.527 -0.000 0.000 0.328 8 F C 0.289 176.120 175.800 0.052 0.000 1.067 8 F CA -1.676 56.375 58.000 0.084 0.000 0.969 8 F CB 0.022 39.046 39.000 0.039 0.000 1.332 8 F HN 0.465 nan 8.300 nan 0.000 0.490 9 N N -0.256 118.595 118.700 0.252 0.000 2.607 9 N HA -0.051 4.689 4.740 -0.000 0.000 0.306 9 N C -2.484 173.027 175.510 0.002 0.000 1.163 9 N CA -0.569 52.546 53.050 0.109 0.000 1.161 9 N CB -1.406 37.153 38.487 0.121 0.000 1.399 9 N HN 0.435 nan 8.380 nan 0.000 0.525 10 P HA 0.006 nan 4.420 nan 0.000 0.234 10 P C 0.586 177.935 177.300 0.082 0.000 1.457 10 P CA 0.432 63.577 63.100 0.074 0.000 0.891 10 P CB -0.316 31.423 31.700 0.066 0.000 1.734 11 G N -1.034 107.103 108.800 -1.106 0.000 3.212 11 G HA2 0.653 4.613 3.960 -0.000 0.000 0.188 11 G HA3 0.653 4.613 3.960 -0.000 0.000 0.188 11 G C -1.234 173.016 174.900 -1.084 0.000 1.254 11 G CA -0.464 43.997 45.100 -1.065 0.000 0.957 11 G HN 0.200 nan 8.290 nan 0.000 0.596 12 V N -1.516 118.085 119.914 -0.522 0.000 3.077 12 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 12 V C -1.543 174.669 176.094 0.197 0.000 1.276 12 V CA -0.600 61.648 62.300 -0.085 0.000 0.993 12 V CB 1.848 33.633 31.823 -0.062 0.000 1.076 12 V HN 1.174 nan 8.190 nan 0.000 0.434 13 V N 7.141 127.200 119.914 0.242 0.000 2.789 13 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 13 V C -0.891 175.267 176.094 0.107 0.000 1.073 13 V CA -0.293 62.105 62.300 0.164 0.000 0.921 13 V CB 1.878 33.789 31.823 0.147 0.000 1.009 13 V HN 1.095 nan 8.190 nan 0.000 0.426 14 I N 3.895 124.503 120.570 0.063 0.000 2.730 14 I HA 1.054 5.224 4.170 -0.000 0.000 0.298 14 I C -0.500 175.642 176.117 0.042 0.000 1.089 14 I CA -0.702 60.643 61.300 0.074 0.000 1.041 14 I CB 2.028 40.094 38.000 0.110 0.000 1.235 14 I HN 0.904 nan 8.210 nan 0.000 0.423 15 A N 3.366 126.216 122.820 0.051 0.000 2.593 15 A HA 1.040 5.360 4.320 -0.000 0.000 0.290 15 A C -1.138 176.476 177.584 0.049 0.000 1.126 15 A CA -0.195 51.862 52.037 0.033 0.000 0.695 15 A CB 1.734 20.736 19.000 0.004 0.000 1.290 15 A HN 1.724 nan 8.150 nan 0.000 0.414 16 A N 0.218 123.062 122.820 0.040 0.000 2.586 16 A HA 0.707 5.027 4.320 -0.000 0.000 0.290 16 A C -1.179 176.412 177.584 0.011 0.000 1.086 16 A CA 0.007 52.063 52.037 0.032 0.000 0.665 16 A CB 0.703 19.730 19.000 0.046 0.000 1.279 16 A HN 1.224 nan 8.150 nan 0.000 0.423 17 D N -0.834 119.561 120.400 -0.008 0.000 2.478 17 D HA 0.434 5.074 4.640 -0.000 0.000 0.274 17 D C 0.718 177.008 176.300 -0.018 0.000 1.234 17 D CA 0.620 54.599 54.000 -0.035 0.000 1.069 17 D CB 0.762 41.522 40.800 -0.067 0.000 1.113 17 D HN 0.827 nan 8.370 nan 0.000 0.571 18 T N -4.262 110.275 114.554 -0.030 0.000 3.170 18 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 18 T C 0.594 175.287 174.700 -0.012 0.000 0.992 18 T CA -0.671 61.422 62.100 -0.012 0.000 0.909 18 T CB 0.008 68.870 68.868 -0.010 0.000 1.133 18 T HN 0.462 nan 8.240 nan 0.000 0.530 19 R N 1.341 121.828 120.500 -0.022 0.000 2.308 19 R HA 0.597 4.937 4.340 -0.000 0.000 0.305 19 R C -0.822 175.476 176.300 -0.003 0.000 1.053 19 R CA -0.205 55.885 56.100 -0.016 0.000 0.957 19 R CB 0.838 31.121 30.300 -0.029 0.000 1.022 19 R HN 0.188 nan 8.270 nan 0.000 0.461 20 S N 2.380 118.082 115.700 0.004 0.000 2.482 20 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 20 S C -1.089 173.515 174.600 0.008 0.000 1.091 20 S CA -0.501 57.706 58.200 0.011 0.000 1.057 20 S CB 1.432 64.642 63.200 0.017 0.000 1.031 20 S HN 0.730 nan 8.310 nan 0.000 0.485 21 T N 2.011 116.569 114.554 0.008 0.000 2.912 21 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 21 T C -1.347 173.357 174.700 0.008 0.000 1.052 21 T CA -0.950 61.154 62.100 0.006 0.000 0.996 21 T CB 1.491 70.361 68.868 0.003 0.000 1.070 21 T HN 0.589 nan 8.240 nan 0.000 0.465 22 Q N 2.070 121.875 119.800 0.007 0.000 2.431 22 Q HA 0.507 4.846 4.340 -0.000 0.000 0.249 22 Q C 1.070 177.073 176.000 0.006 0.000 1.025 22 Q CA -0.543 55.264 55.803 0.007 0.000 0.835 22 Q CB 1.297 30.039 28.738 0.007 0.000 1.207 22 Q HN 1.260 nan 8.270 nan 0.000 0.490 23 G N 4.610 113.414 108.800 0.005 0.000 2.596 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.304 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.304 23 G C -1.554 173.348 174.900 0.004 0.000 1.189 23 G CA 0.213 45.316 45.100 0.005 0.000 0.986 23 G HN 0.616 nan 8.290 nan 0.000 0.548 24 P HA 0.423 nan 4.420 nan 0.000 0.268 24 P C 0.036 177.339 177.300 0.006 0.000 1.329 24 P CA 0.026 63.129 63.100 0.005 0.000 0.899 24 P CB 0.293 31.997 31.700 0.006 0.000 1.378 25 I N 0.232 120.805 120.570 0.005 0.000 2.437 25 I HA 0.103 4.273 4.170 -0.000 0.000 0.298 25 I C 0.356 176.476 176.117 0.005 0.000 0.984 25 I CA -0.937 60.367 61.300 0.005 0.000 1.214 25 I CB 1.969 39.972 38.000 0.005 0.000 1.365 25 I HN -0.334 nan 8.210 nan 0.000 0.469 26 V N 6.853 126.770 119.914 0.006 0.000 2.387 26 V HA 0.249 4.369 4.120 -0.000 0.000 0.260 26 V C 1.061 177.159 176.094 0.006 0.000 1.054 26 V CA 0.219 62.522 62.300 0.005 0.000 0.967 26 V CB 0.188 32.013 31.823 0.005 0.000 1.036 26 V HN 1.009 nan 8.190 nan 0.000 0.481 27 A N 3.993 126.817 122.820 0.008 0.000 1.835 27 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 27 A C 1.022 178.612 177.584 0.011 0.000 1.210 27 A CA 0.848 52.891 52.037 0.009 0.000 0.605 27 A CB -0.046 18.960 19.000 0.011 0.000 0.860 27 A HN 0.665 nan 8.150 nan 0.000 0.447 28 D N -1.039 119.368 120.400 0.012 0.000 2.344 28 D HA 0.410 5.050 4.640 -0.000 0.000 0.239 28 D C 0.142 176.447 176.300 0.009 0.000 1.064 28 D CA -0.301 53.707 54.000 0.013 0.000 0.829 28 D CB 1.356 42.167 40.800 0.018 0.000 1.129 28 D HN 0.144 nan 8.370 nan 0.000 0.506 29 K N 1.885 122.289 120.400 0.007 0.000 2.444 29 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 29 K C 0.314 176.913 176.600 -0.000 0.000 1.024 29 K CA 0.141 56.429 56.287 0.002 0.000 1.077 29 K CB 0.228 32.730 32.500 0.004 0.000 0.833 29 K HN 0.316 nan 8.250 nan 0.000 0.517 30 N N 0.950 119.654 118.700 0.006 0.000 2.785 30 N HA 0.052 4.792 4.740 -0.000 0.000 0.224 30 N C -1.327 174.194 175.510 0.019 0.000 1.448 30 N CA -0.417 52.638 53.050 0.008 0.000 0.748 30 N CB 0.540 39.032 38.487 0.008 0.000 1.385 30 N HN 0.129 nan 8.380 nan 0.000 0.538 31 C N 0.858 120.170 119.300 0.020 0.000 2.397 31 C HA 0.923 5.383 4.460 -0.000 0.000 0.343 31 C C 0.845 175.855 174.990 0.033 0.000 1.188 31 C CA -0.447 58.589 59.018 0.030 0.000 1.992 31 C CB 0.465 28.223 27.740 0.030 0.000 2.358 31 C HN 0.556 nan 8.230 nan 0.000 0.518 32 A N 2.805 125.649 122.820 0.040 0.000 2.320 32 A HA 0.531 4.851 4.320 -0.000 0.000 0.287 32 A C 0.653 178.204 177.584 -0.055 0.000 1.181 32 A CA -0.464 51.592 52.037 0.032 0.000 0.831 32 A CB 0.205 19.251 19.000 0.076 0.000 1.102 32 A HN 0.987 nan 8.150 nan 0.000 0.513 33 K N 1.619 121.985 120.400 -0.057 0.000 2.358 33 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 33 K C -0.769 175.703 176.600 -0.214 0.000 1.030 33 K CA -0.154 56.077 56.287 -0.094 0.000 1.097 33 K CB 0.255 32.766 32.500 0.019 0.000 0.862 33 K HN 0.465 nan 8.250 nan 0.000 0.534 34 L N 2.006 123.116 121.223 -0.188 0.000 2.282 34 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 34 L C -0.299 176.410 176.870 -0.269 0.000 1.033 34 L CA -0.254 54.562 54.840 -0.041 0.000 0.807 34 L CB 0.651 42.865 42.059 0.258 0.000 1.209 34 L HN 0.111 nan 8.230 nan 0.000 0.423 35 H N 3.152 122.289 119.070 0.112 0.000 2.622 35 H HA 0.438 4.994 4.556 -0.000 0.000 0.363 35 H C -0.639 174.464 175.328 -0.375 0.000 1.151 35 H CA -0.792 55.195 56.048 -0.103 0.000 1.184 35 H CB 2.268 31.980 29.762 -0.083 0.000 1.643 35 H HN 0.437 nan 8.280 nan 0.000 0.531 36 R N 2.495 122.595 120.500 -0.666 0.000 2.294 36 R HA 0.306 4.645 4.340 -0.000 0.000 0.319 36 R C 0.172 176.124 176.300 -0.581 0.000 0.984 36 R CA -0.244 55.124 56.100 -1.220 0.000 0.861 36 R CB 0.555 29.905 30.300 -1.584 0.000 1.104 36 R HN 0.630 nan 8.270 nan 0.000 0.451 37 I N 1.072 121.366 120.570 -0.459 0.000 2.729 37 I HA 0.039 4.209 4.170 -0.000 0.000 0.256 37 I C 0.763 176.752 176.117 -0.212 0.000 1.115 37 I CA 0.349 61.502 61.300 -0.245 0.000 1.446 37 I CB 0.520 38.435 38.000 -0.141 0.000 1.176 37 I HN 0.564 nan 8.210 nan 0.000 0.446 38 S N -0.704 114.866 115.700 -0.217 0.000 2.661 38 S HA 0.408 4.878 4.470 -0.000 0.000 0.285 38 S C -2.267 172.264 174.600 -0.116 0.000 1.138 38 S CA -1.293 56.838 58.200 -0.115 0.000 0.855 38 S CB 1.543 64.727 63.200 -0.026 0.000 1.136 38 S HN -0.250 nan 8.310 nan 0.000 0.484 39 P HA 0.023 nan 4.420 nan 0.000 0.217 39 P C 0.258 177.741 177.300 0.304 0.000 1.148 39 P CA 1.395 64.569 63.100 0.124 0.000 0.828 39 P CB 0.078 31.845 31.700 0.112 0.000 0.783 40 K N -1.720 118.815 120.400 0.224 0.000 2.414 40 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 40 K C -0.318 176.467 176.600 0.308 0.000 1.026 40 K CA -0.183 56.278 56.287 0.289 0.000 1.108 40 K CB 0.462 33.071 32.500 0.181 0.000 0.855 40 K HN 0.066 nan 8.250 nan 0.000 0.517 41 I N 0.802 121.520 120.570 0.246 0.000 2.420 41 I HA 0.258 4.428 4.170 -0.000 0.000 0.282 41 I C -1.016 175.198 176.117 0.161 0.000 1.019 41 I CA -0.438 60.982 61.300 0.200 0.000 1.130 41 I CB 0.627 38.676 38.000 0.083 0.000 1.262 41 I HN -0.042 nan 8.210 nan 0.000 0.454 42 W N 5.127 126.457 121.300 0.049 0.000 2.647 42 W HA 0.720 5.380 4.660 -0.000 0.000 0.353 42 W C -0.308 176.250 176.519 0.066 0.000 1.080 42 W CA -0.510 56.858 57.345 0.039 0.000 1.208 42 W CB 1.609 31.083 29.460 0.023 0.000 1.396 42 W HN 0.334 nan 8.180 nan 0.000 0.573 43 C N 1.818 121.290 119.300 0.286 0.000 2.634 43 C HA 0.918 5.378 4.460 -0.000 0.000 0.313 43 C C -0.400 174.750 174.990 0.266 0.000 1.198 43 C CA -0.495 58.663 59.018 0.232 0.000 1.605 43 C CB 0.300 28.136 27.740 0.160 0.000 2.196 43 C HN 0.678 nan 8.230 nan 0.000 0.486 44 A N 2.573 125.528 122.820 0.224 0.000 2.330 44 A HA 0.827 5.147 4.320 -0.000 0.000 0.313 44 A C -0.199 177.510 177.584 0.209 0.000 1.124 44 A CA -0.096 52.059 52.037 0.197 0.000 0.774 44 A CB 0.857 19.946 19.000 0.149 0.000 1.198 44 A HN 1.356 nan 8.150 nan 0.000 0.465 45 G N 0.592 109.542 108.800 0.250 0.000 2.513 45 G HA2 0.751 4.711 3.960 -0.000 0.000 0.317 45 G HA3 0.751 4.711 3.960 -0.000 0.000 0.317 45 G C -0.456 174.545 174.900 0.168 0.000 1.277 45 G CA 0.156 45.387 45.100 0.219 0.000 0.955 45 G HN 1.432 nan 8.290 nan 0.000 0.484 46 A N 0.575 123.482 122.820 0.145 0.000 2.430 46 A HA 1.061 5.381 4.320 -0.000 0.000 0.300 46 A C 0.637 178.317 177.584 0.160 0.000 1.124 46 A CA 0.319 52.420 52.037 0.106 0.000 0.766 46 A CB 1.479 20.505 19.000 0.043 0.000 1.328 46 A HN 2.568 nan 8.150 nan 0.000 0.424 47 G N -0.659 108.205 108.800 0.106 0.000 2.460 47 G HA2 0.086 4.046 3.960 -0.000 0.000 0.207 47 G HA3 0.086 4.046 3.960 -0.000 0.000 0.207 47 G C -0.117 174.844 174.900 0.101 0.000 1.170 47 G CA -0.071 45.129 45.100 0.166 0.000 1.151 47 G HN 1.395 nan 8.290 nan 0.000 0.575 48 T N 2.177 116.790 114.554 0.098 0.000 2.723 48 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 48 T C 1.661 176.385 174.700 0.040 0.000 0.925 48 T CA 1.017 63.148 62.100 0.051 0.000 1.030 48 T CB 1.148 70.035 68.868 0.032 0.000 0.905 48 T HN 1.580 nan 8.240 nan 0.000 0.502 49 A N 3.957 126.803 122.820 0.044 0.000 1.927 49 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 49 A C 2.523 180.124 177.584 0.028 0.000 1.185 49 A CA 2.084 54.153 52.037 0.053 0.000 0.639 49 A CB -0.977 18.055 19.000 0.055 0.000 0.820 49 A HN 0.901 nan 8.150 nan 0.000 0.451 50 A N -0.599 122.226 122.820 0.008 0.000 1.930 50 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 50 A C 1.786 179.344 177.584 -0.043 0.000 1.175 50 A CA 1.844 53.873 52.037 -0.014 0.000 0.627 50 A CB -0.484 18.507 19.000 -0.016 0.000 0.815 50 A HN 0.490 nan 8.150 nan 0.000 0.443 51 D N -0.328 120.047 120.400 -0.041 0.000 2.103 51 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 51 D C 2.404 178.646 176.300 -0.097 0.000 0.978 51 D CA 2.161 56.121 54.000 -0.067 0.000 0.829 51 D CB -0.693 40.074 40.800 -0.054 0.000 0.981 51 D HN 0.604 nan 8.370 nan 0.000 0.464 52 T N -0.779 113.723 114.554 -0.087 0.000 2.788 52 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 52 T C 1.888 176.348 174.700 -0.400 0.000 1.044 52 T CA 1.488 63.487 62.100 -0.168 0.000 1.139 52 T CB -0.152 68.684 68.868 -0.053 0.000 0.867 52 T HN -0.017 nan 8.240 nan 0.000 0.454 53 E N 2.113 122.128 120.200 -0.309 0.000 2.047 53 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 53 E C 2.370 178.832 176.600 -0.230 0.000 0.987 53 E CA 1.333 57.538 56.400 -0.325 0.000 0.799 53 E CB -0.899 28.764 29.700 -0.062 0.000 0.752 53 E HN 0.578 nan 8.360 nan 0.000 0.449 54 A N 0.352 123.078 122.820 -0.157 0.000 1.865 54 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 54 A C 2.556 180.043 177.584 -0.163 0.000 1.191 54 A CA 1.769 53.727 52.037 -0.132 0.000 0.623 54 A CB -1.119 17.819 19.000 -0.103 0.000 0.826 54 A HN 0.260 nan 8.150 nan 0.000 0.444 55 V N -0.888 118.925 119.914 -0.169 0.000 2.427 55 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 55 V C 2.640 178.608 176.094 -0.210 0.000 1.051 55 V CA 2.779 64.966 62.300 -0.187 0.000 1.048 55 V CB -0.607 31.150 31.823 -0.109 0.000 0.666 55 V HN 0.630 nan 8.190 nan 0.000 0.456 56 T N -0.687 113.726 114.554 -0.234 0.000 2.746 56 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 56 T C 1.799 176.382 174.700 -0.194 0.000 1.039 56 T CA 2.009 63.970 62.100 -0.232 0.000 1.142 56 T CB -0.108 68.538 68.868 -0.371 0.000 0.866 56 T HN 0.628 nan 8.240 nan 0.000 0.444 57 Q N -0.256 119.433 119.800 -0.186 0.000 2.245 57 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 57 Q C 2.242 178.158 176.000 -0.141 0.000 0.955 57 Q CA 0.621 56.336 55.803 -0.147 0.000 0.870 57 Q CB -0.145 28.521 28.738 -0.119 0.000 0.945 57 Q HN 0.356 nan 8.270 nan 0.000 0.461 58 L N 0.801 121.925 121.223 -0.166 0.000 2.027 58 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 58 L C 1.906 178.672 176.870 -0.173 0.000 1.074 58 L CA 1.545 56.281 54.840 -0.174 0.000 0.745 58 L CB -0.373 41.538 42.059 -0.246 0.000 0.898 58 L HN 0.110 nan 8.230 nan 0.000 0.433 59 I N 0.259 120.711 120.570 -0.196 0.000 2.252 59 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 59 I C 2.652 178.692 176.117 -0.128 0.000 1.102 59 I CA 1.281 62.482 61.300 -0.166 0.000 1.385 59 I CB -2.387 35.515 38.000 -0.163 0.000 1.064 59 I HN 0.368 nan 8.210 nan 0.000 0.414 60 G N -0.052 108.670 108.800 -0.130 0.000 2.469 60 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 60 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 60 G C 1.881 176.727 174.900 -0.090 0.000 1.150 60 G CA 1.358 46.388 45.100 -0.117 0.000 0.763 60 G HN 0.453 nan 8.290 nan 0.000 0.561 61 S N 0.765 116.412 115.700 -0.088 0.000 2.356 61 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 61 S C 2.328 176.900 174.600 -0.046 0.000 1.032 61 S CA 1.682 59.844 58.200 -0.063 0.000 1.005 61 S CB -0.400 62.761 63.200 -0.065 0.000 0.867 61 S HN 0.404 nan 8.310 nan 0.000 0.449 62 N N 1.391 120.054 118.700 -0.061 0.000 2.188 62 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 62 N C 1.783 177.282 175.510 -0.018 0.000 1.018 62 N CA 1.101 54.124 53.050 -0.044 0.000 0.858 62 N CB -0.460 37.984 38.487 -0.073 0.000 0.989 62 N HN 0.376 nan 8.380 nan 0.000 0.426 63 I N 1.808 122.353 120.570 -0.041 0.000 2.179 63 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 63 I C 2.446 178.590 176.117 0.044 0.000 1.088 63 I CA 1.072 62.363 61.300 -0.015 0.000 1.357 63 I CB -1.016 36.956 38.000 -0.047 0.000 1.051 63 I HN 0.292 nan 8.210 nan 0.000 0.409 64 E N 1.086 121.293 120.200 0.011 0.000 2.058 64 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 64 E C 2.409 179.038 176.600 0.047 0.000 0.997 64 E CA 1.304 57.717 56.400 0.021 0.000 0.801 64 E CB -0.120 29.576 29.700 -0.006 0.000 0.746 64 E HN 0.444 nan 8.360 nan 0.000 0.450 65 L N 0.276 121.528 121.223 0.047 0.000 2.141 65 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 65 L C 2.847 179.780 176.870 0.104 0.000 1.094 65 L CA 1.196 56.073 54.840 0.062 0.000 0.763 65 L CB -0.599 41.482 42.059 0.038 0.000 0.908 65 L HN 0.378 nan 8.230 nan 0.000 0.437 66 H N -0.832 118.240 119.070 0.003 0.000 2.333 66 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 66 H C 2.479 177.846 175.328 0.065 0.000 1.075 66 H CA 1.668 57.721 56.048 0.009 0.000 1.348 66 H CB 0.345 30.089 29.762 -0.030 0.000 1.393 66 H HN 0.254 nan 8.280 nan 0.000 0.509 67 S N 0.144 115.921 115.700 0.127 0.000 2.365 67 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 67 S C 2.264 176.881 174.600 0.028 0.000 1.039 67 S CA 1.325 59.566 58.200 0.068 0.000 1.033 67 S CB -0.311 62.932 63.200 0.073 0.000 0.887 67 S HN 0.271 nan 8.310 nan 0.000 0.447 68 L N 0.330 121.580 121.223 0.045 0.000 2.046 68 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 68 L C 2.247 179.137 176.870 0.033 0.000 1.077 68 L CA 1.785 56.645 54.840 0.033 0.000 0.747 68 L CB -1.392 40.691 42.059 0.040 0.000 0.896 68 L HN 0.524 nan 8.230 nan 0.000 0.432 69 Y N 0.263 120.510 120.300 -0.087 0.000 2.293 69 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 69 Y C 2.405 178.219 175.900 -0.142 0.000 1.137 69 Y CA 1.709 59.745 58.100 -0.107 0.000 1.202 69 Y CB -0.117 38.273 38.460 -0.116 0.000 0.990 69 Y HN 0.329 nan 8.280 nan 0.000 0.537 70 T N -4.231 110.332 114.554 0.016 0.000 3.069 70 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 70 T C 0.883 175.555 174.700 -0.046 0.000 1.053 70 T CA 0.432 62.503 62.100 -0.049 0.000 0.964 70 T CB -0.440 68.325 68.868 -0.173 0.000 1.005 70 T HN 0.200 nan 8.240 nan 0.000 0.532 71 S N 0.768 116.445 115.700 -0.038 0.000 3.473 71 S HA -0.184 4.286 4.470 -0.000 0.000 0.339 71 S C 0.224 174.822 174.600 -0.003 0.000 1.148 71 S CA 0.768 58.954 58.200 -0.023 0.000 0.969 71 S CB -1.295 61.884 63.200 -0.035 0.000 0.936 71 S HN 0.776 nan 8.310 nan 0.000 0.530 72 R N 0.533 121.037 120.500 0.007 0.000 2.803 72 R HA 0.420 4.760 4.340 -0.000 0.000 0.276 72 R C -0.390 175.940 176.300 0.050 0.000 0.978 72 R CA -1.011 55.107 56.100 0.030 0.000 0.939 72 R CB 0.834 31.156 30.300 0.037 0.000 1.179 72 R HN 0.093 nan 8.270 nan 0.000 0.472 73 E N 2.411 122.643 120.200 0.054 0.000 2.413 73 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 73 E C -2.132 174.515 176.600 0.079 0.000 1.015 73 E CA -1.376 55.062 56.400 0.063 0.000 0.916 73 E CB 0.314 30.052 29.700 0.064 0.000 0.947 73 E HN 0.245 nan 8.360 nan 0.000 0.440 74 P HA 0.100 nan 4.420 nan 0.000 0.271 74 P C -0.408 176.932 177.300 0.067 0.000 1.218 74 P CA 0.250 63.399 63.100 0.081 0.000 0.780 74 P CB 0.608 32.342 31.700 0.057 0.000 0.901 75 R N 1.584 122.111 120.500 0.045 0.000 2.532 75 R HA 0.277 4.617 4.340 -0.000 0.000 0.295 75 R C 1.099 177.389 176.300 -0.017 0.000 0.968 75 R CA -0.851 55.262 56.100 0.022 0.000 0.916 75 R CB 1.115 31.416 30.300 0.003 0.000 1.124 75 R HN 0.175 nan 8.270 nan 0.000 0.463 76 V N 2.411 122.320 119.914 -0.009 0.000 2.332 76 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 76 V C 2.286 178.333 176.094 -0.079 0.000 1.055 76 V CA 2.226 64.536 62.300 0.017 0.000 1.038 76 V CB -0.528 31.377 31.823 0.136 0.000 0.651 76 V HN 0.786 nan 8.190 nan 0.000 0.450 77 V N -2.294 117.512 119.914 -0.180 0.000 2.688 77 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 77 V C 2.154 178.122 176.094 -0.211 0.000 1.084 77 V CA 2.193 64.339 62.300 -0.256 0.000 1.103 77 V CB -0.904 30.787 31.823 -0.219 0.000 0.688 77 V HN 0.470 nan 8.190 nan 0.000 0.480 78 S N 1.046 116.650 115.700 -0.160 0.000 2.348 78 S HA 0.124 4.594 4.470 -0.000 0.000 0.219 78 S C 2.341 176.840 174.600 -0.168 0.000 1.033 78 S CA 1.320 59.413 58.200 -0.179 0.000 0.974 78 S CB -0.583 62.498 63.200 -0.199 0.000 0.868 78 S HN 0.861 nan 8.310 nan 0.000 0.459 79 A N 1.402 124.147 122.820 -0.126 0.000 1.917 79 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 79 A C 2.143 179.657 177.584 -0.116 0.000 1.182 79 A CA 1.588 53.563 52.037 -0.103 0.000 0.633 79 A CB -0.788 18.180 19.000 -0.054 0.000 0.819 79 A HN 0.411 nan 8.150 nan 0.000 0.448 80 L N -0.988 120.143 121.223 -0.155 0.000 2.056 80 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 80 L C 2.545 179.294 176.870 -0.201 0.000 1.078 80 L CA 2.500 57.210 54.840 -0.217 0.000 0.749 80 L CB -0.491 41.295 42.059 -0.456 0.000 0.901 80 L HN 0.466 nan 8.230 nan 0.000 0.433 81 Q N -0.974 118.703 119.800 -0.204 0.000 2.119 81 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 81 Q C 2.089 178.018 176.000 -0.118 0.000 0.972 81 Q CA 2.101 57.803 55.803 -0.169 0.000 0.847 81 Q CB -0.147 28.491 28.738 -0.166 0.000 0.903 81 Q HN 0.542 nan 8.270 nan 0.000 0.433 82 M N -0.885 118.645 119.600 -0.117 0.000 2.099 82 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 82 M C 1.993 178.271 176.300 -0.036 0.000 1.067 82 M CA 1.206 56.455 55.300 -0.085 0.000 1.124 82 M CB -0.343 32.185 32.600 -0.119 0.000 1.353 82 M HN 0.187 nan 8.290 nan 0.000 0.410 83 L N 0.476 121.667 121.223 -0.054 0.000 1.970 83 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 83 L C 2.633 179.529 176.870 0.044 0.000 1.071 83 L CA 1.748 56.580 54.840 -0.013 0.000 0.751 83 L CB -0.826 41.211 42.059 -0.037 0.000 0.889 83 L HN 0.294 nan 8.230 nan 0.000 0.432 84 K N 0.218 120.614 120.400 -0.007 0.000 2.034 84 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 84 K C 2.053 178.691 176.600 0.063 0.000 1.051 84 K CA 2.149 58.439 56.287 0.005 0.000 0.931 84 K CB -0.241 32.216 32.500 -0.073 0.000 0.715 84 K HN 0.344 nan 8.250 nan 0.000 0.446 85 Q N -1.243 118.580 119.800 0.039 0.000 2.224 85 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 85 Q C 2.031 178.131 176.000 0.166 0.000 0.970 85 Q CA 1.560 57.408 55.803 0.074 0.000 0.865 85 Q CB -0.155 28.592 28.738 0.014 0.000 0.922 85 Q HN 0.576 nan 8.270 nan 0.000 0.445 86 H N 0.778 119.890 119.070 0.070 0.000 2.317 86 H HA 0.008 4.564 4.556 -0.000 0.000 0.304 86 H C 1.834 177.273 175.328 0.186 0.000 1.067 86 H CA 1.252 57.371 56.048 0.119 0.000 1.352 86 H CB -0.079 29.725 29.762 0.069 0.000 1.398 86 H HN 0.071 nan 8.280 nan 0.000 0.510 87 L N -0.650 120.678 121.223 0.175 0.000 2.079 87 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 87 L C 2.203 179.102 176.870 0.048 0.000 1.081 87 L CA 1.270 56.150 54.840 0.066 0.000 0.752 87 L CB -0.517 41.565 42.059 0.038 0.000 0.896 87 L HN 0.294 nan 8.230 nan 0.000 0.433 88 F N 1.100 121.029 119.950 -0.034 0.000 2.146 88 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 88 F C 2.623 178.369 175.800 -0.089 0.000 1.096 88 F CA 1.734 59.708 58.000 -0.045 0.000 1.275 88 F CB -0.161 38.816 39.000 -0.037 0.000 1.008 88 F HN -0.122 nan 8.300 nan 0.000 0.480 89 K N -0.654 119.704 120.400 -0.070 0.000 2.074 89 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 89 K C 1.287 177.562 176.600 -0.542 0.000 1.048 89 K CA 1.885 57.984 56.287 -0.313 0.000 0.926 89 K CB -0.551 31.735 32.500 -0.357 0.000 0.713 89 K HN 0.368 nan 8.250 nan 0.000 0.444 90 Y N 2.270 122.419 120.300 -0.253 0.000 2.471 90 Y HA 0.049 4.599 4.550 -0.000 0.000 0.321 90 Y C 0.214 176.005 175.900 -0.182 0.000 1.195 90 Y CA -0.356 57.628 58.100 -0.194 0.000 1.272 90 Y CB -0.381 37.949 38.460 -0.216 0.000 1.097 90 Y HN 0.108 nan 8.280 nan 0.000 0.507 94 H N 0.434 119.403 119.070 -0.168 0.000 2.563 94 H HA 0.221 4.777 4.556 -0.000 0.000 0.272 94 H C 0.506 175.766 175.328 -0.114 0.000 1.005 94 H CA 0.589 56.581 56.048 -0.093 0.000 1.171 94 H CB 0.607 30.353 29.762 -0.026 0.000 1.351 94 H HN 0.267 nan 8.280 nan 0.000 0.602 95 I N 1.191 121.706 120.570 -0.091 0.000 2.371 95 I HA 0.130 4.300 4.170 -0.000 0.000 0.282 95 I C 0.901 176.926 176.117 -0.153 0.000 1.031 95 I CA -0.521 60.703 61.300 -0.127 0.000 1.180 95 I CB 1.621 39.518 38.000 -0.172 0.000 1.336 95 I HN 0.010 nan 8.210 nan 0.000 0.467 96 G N 5.782 114.531 108.800 -0.085 0.000 3.180 96 G HA2 0.290 4.250 3.960 -0.000 0.000 0.246 96 G HA3 0.290 4.250 3.960 -0.000 0.000 0.246 96 G C 0.423 175.304 174.900 -0.033 0.000 0.939 96 G CA -0.168 44.913 45.100 -0.031 0.000 1.920 96 G HN 0.660 nan 8.290 nan 0.000 0.612 97 A N 0.973 123.668 122.820 -0.207 0.000 2.260 97 A HA 0.723 5.043 4.320 -0.000 0.000 0.314 97 A C -1.231 176.156 177.584 -0.329 0.000 1.257 97 A CA -0.652 51.297 52.037 -0.147 0.000 0.871 97 A CB 0.723 19.655 19.000 -0.114 0.000 1.166 97 A HN 0.416 nan 8.150 nan 0.000 0.522 98 Y N 2.828 123.112 120.300 -0.027 0.000 2.363 98 Y HA 0.518 5.068 4.550 -0.000 0.000 0.325 98 Y C -0.270 175.629 175.900 -0.002 0.000 0.984 98 Y CA -0.346 57.723 58.100 -0.051 0.000 1.248 98 Y CB 1.467 39.844 38.460 -0.140 0.000 1.116 98 Y HN 0.562 nan 8.280 nan 0.000 0.470 99 L N 4.026 125.329 121.223 0.133 0.000 2.319 99 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 99 L C -0.709 176.252 176.870 0.151 0.000 1.011 99 L CA -1.100 53.819 54.840 0.132 0.000 0.818 99 L CB 2.038 44.154 42.059 0.095 0.000 1.316 99 L HN 0.404 nan 8.230 nan 0.000 0.432 100 I N 2.794 123.453 120.570 0.149 0.000 2.390 100 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 100 I C -0.563 175.652 176.117 0.162 0.000 1.016 100 I CA -0.360 61.029 61.300 0.149 0.000 1.151 100 I CB 1.796 39.872 38.000 0.127 0.000 1.293 100 I HN 0.241 nan 8.210 nan 0.000 0.458 101 V N 7.104 127.129 119.914 0.185 0.000 2.370 101 V HA 0.891 5.011 4.120 -0.000 0.000 0.283 101 V C -0.054 176.171 176.094 0.218 0.000 1.023 101 V CA -0.047 62.372 62.300 0.198 0.000 0.857 101 V CB 1.423 33.353 31.823 0.180 0.000 0.985 101 V HN 0.849 nan 8.190 nan 0.000 0.443 102 A N 4.748 127.685 122.820 0.195 0.000 2.437 102 A HA 1.110 5.430 4.320 -0.000 0.000 0.288 102 A C 0.127 177.830 177.584 0.198 0.000 1.201 102 A CA -0.269 51.865 52.037 0.161 0.000 0.795 102 A CB 1.783 20.853 19.000 0.118 0.000 1.359 102 A HN 2.293 nan 8.150 nan 0.000 0.435 103 G N -2.186 106.713 108.800 0.165 0.000 2.352 103 G HA2 0.594 4.554 3.960 -0.000 0.000 0.302 103 G HA3 0.594 4.554 3.960 -0.000 0.000 0.302 103 G C -1.021 173.973 174.900 0.157 0.000 1.370 103 G CA 0.196 45.407 45.100 0.185 0.000 0.918 103 G HN 2.126 nan 8.290 nan 0.000 0.610 104 V N -1.731 118.269 119.914 0.144 0.000 2.864 104 V HA 1.006 5.126 4.120 -0.000 0.000 0.314 104 V C 0.109 176.286 176.094 0.139 0.000 1.073 104 V CA 0.485 62.853 62.300 0.112 0.000 0.956 104 V CB 1.839 33.692 31.823 0.050 0.000 1.023 104 V HN 1.497 nan 8.190 nan 0.000 0.435 105 D N 0.319 120.802 120.400 0.140 0.000 2.174 105 D HA 0.040 4.680 4.640 -0.000 0.000 0.077 105 D C 1.398 177.762 176.300 0.107 0.000 1.426 105 D CA 1.387 55.463 54.000 0.126 0.000 1.224 105 D CB -0.591 40.294 40.800 0.141 0.000 2.672 105 D HN 1.411 nan 8.370 nan 0.000 0.195 106 T N -1.812 112.817 114.554 0.125 0.000 7.641 106 T HA 0.019 4.369 4.350 -0.000 0.000 0.283 106 T C 1.274 176.039 174.700 0.109 0.000 1.074 106 T CA 2.808 64.992 62.100 0.140 0.000 2.322 106 T CB -1.718 67.266 68.868 0.194 0.000 2.737 106 T HN 1.821 nan 8.240 nan 0.000 1.240 107 G N -0.203 108.637 108.800 0.066 0.000 2.270 107 G HA2 0.389 4.349 3.960 -0.000 0.000 0.268 107 G HA3 0.389 4.349 3.960 -0.000 0.000 0.268 107 G C -0.488 174.271 174.900 -0.235 0.000 1.312 107 G CA 0.033 45.073 45.100 -0.100 0.000 1.050 107 G HN 1.760 nan 8.290 nan 0.000 0.474 108 S N -0.179 115.274 115.700 -0.412 0.000 2.509 108 S HA 0.853 5.323 4.470 -0.000 0.000 0.297 108 S C -0.501 173.673 174.600 -0.711 0.000 1.118 108 S CA -0.486 57.479 58.200 -0.390 0.000 1.074 108 S CB 1.598 64.624 63.200 -0.289 0.000 1.038 108 S HN 0.924 nan 8.310 nan 0.000 0.498 109 H N 0.999 119.987 119.070 -0.137 0.000 2.928 109 H HA 0.692 5.248 4.556 -0.000 0.000 0.371 109 H C -1.502 173.589 175.328 -0.395 0.000 1.186 109 H CA -0.818 55.040 56.048 -0.316 0.000 1.134 109 H CB 1.842 31.470 29.762 -0.224 0.000 1.824 109 H HN 0.574 nan 8.280 nan 0.000 0.554 110 L N 2.184 123.037 121.223 -0.616 0.000 2.516 110 L HA 0.464 4.804 4.340 -0.000 0.000 0.267 110 L C -1.969 174.502 176.870 -0.665 0.000 0.957 110 L CA -0.310 54.271 54.840 -0.431 0.000 0.860 110 L CB 0.958 42.873 42.059 -0.239 0.000 1.265 110 L HN 0.411 nan 8.230 nan 0.000 0.403 111 F N 1.334 121.297 119.950 0.022 0.000 2.650 111 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 111 F C -0.015 175.801 175.800 0.028 0.000 1.091 111 F CA -0.529 57.473 58.000 0.003 0.000 0.962 111 F CB 2.399 41.398 39.000 -0.001 0.000 1.363 111 F HN 0.444 nan 8.300 nan 0.000 0.482 112 S N 0.822 116.681 115.700 0.265 0.000 2.549 112 S HA 0.906 5.376 4.470 -0.000 0.000 0.280 112 S C -1.321 173.400 174.600 0.202 0.000 1.109 112 S CA -0.698 57.629 58.200 0.210 0.000 0.905 112 S CB 1.722 65.040 63.200 0.196 0.000 1.081 112 S HN 0.525 nan 8.310 nan 0.000 0.477 113 I N 2.233 122.941 120.570 0.229 0.000 2.533 113 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 113 I C -0.313 175.984 176.117 0.301 0.000 1.056 113 I CA -0.702 60.715 61.300 0.195 0.000 1.057 113 I CB 2.018 40.067 38.000 0.081 0.000 1.240 113 I HN 0.692 nan 8.210 nan 0.000 0.423 114 H N 3.047 122.131 119.070 0.023 0.000 2.502 114 H HA 0.331 4.887 4.556 -0.000 0.000 0.338 114 H C 0.872 176.023 175.328 -0.294 0.000 1.155 114 H CA -0.601 55.424 56.048 -0.038 0.000 1.237 114 H CB 2.336 32.205 29.762 0.177 0.000 1.534 114 H HN 0.830 nan 8.280 nan 0.000 0.523 115 A N 1.735 124.081 122.820 -0.789 0.000 2.009 115 A HA -0.255 4.064 4.320 -0.000 0.000 0.222 115 A C 1.596 178.970 177.584 -0.350 0.000 1.175 115 A CA 1.645 53.277 52.037 -0.675 0.000 0.651 115 A CB -0.631 17.805 19.000 -0.939 0.000 0.815 115 A HN 0.747 nan 8.150 nan 0.000 0.459 116 H N -1.948 117.064 119.070 -0.096 0.000 2.547 116 H HA 0.170 4.726 4.556 -0.000 0.000 0.272 116 H C 1.779 177.171 175.328 0.107 0.000 0.989 116 H CA 1.066 57.105 56.048 -0.017 0.000 1.214 116 H CB 0.211 29.988 29.762 0.024 0.000 1.389 116 H HN 0.695 nan 8.280 nan 0.000 0.577 117 G N 0.891 109.804 108.800 0.188 0.000 2.192 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.193 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.193 117 G C 0.391 175.359 174.900 0.113 0.000 0.999 117 G CA 0.276 45.499 45.100 0.206 0.000 0.659 117 G HN 0.469 nan 8.290 nan 0.000 0.503 118 S N 0.431 116.189 115.700 0.098 0.000 2.584 118 S HA 0.745 5.215 4.470 -0.000 0.000 0.273 118 S C 0.132 174.709 174.600 -0.038 0.000 1.311 118 S CA 0.582 58.779 58.200 -0.005 0.000 1.034 118 S CB 1.955 65.128 63.200 -0.045 0.000 0.939 118 S HN 1.556 nan 8.310 nan 0.000 0.513 119 T N -0.971 113.541 114.554 -0.070 0.000 2.909 119 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 119 T C -1.633 173.040 174.700 -0.046 0.000 1.073 119 T CA -0.876 61.193 62.100 -0.052 0.000 0.999 119 T CB 1.800 70.611 68.868 -0.094 0.000 1.098 119 T HN 0.590 nan 8.240 nan 0.000 0.477 120 D N 0.212 120.620 120.400 0.013 0.000 2.523 120 D HA 0.620 5.260 4.640 -0.000 0.000 0.236 120 D C -1.037 175.338 176.300 0.124 0.000 1.094 120 D CA -0.420 53.593 54.000 0.022 0.000 0.942 120 D CB 2.673 43.451 40.800 -0.036 0.000 1.447 120 D HN 0.606 nan 8.370 nan 0.000 0.479 121 V N -0.992 118.957 119.914 0.059 0.000 2.823 121 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 121 V C -0.526 175.463 176.094 -0.174 0.000 1.072 121 V CA -0.025 62.279 62.300 0.007 0.000 0.937 121 V CB 1.600 33.461 31.823 0.063 0.000 1.013 121 V HN 0.740 nan 8.190 nan 0.000 0.430 122 G N 3.298 111.914 108.800 -0.307 0.000 2.506 122 G HA2 0.356 4.316 3.960 -0.000 0.000 0.292 122 G HA3 0.356 4.316 3.960 -0.000 0.000 0.292 122 G C -1.119 173.501 174.900 -0.467 0.000 1.425 122 G CA -0.112 44.744 45.100 -0.408 0.000 0.788 122 G HN 0.724 nan 8.290 nan 0.000 0.490 123 Y N -0.526 119.629 120.300 -0.243 0.000 2.503 123 Y HA 0.269 4.818 4.550 -0.000 0.000 0.278 123 Y C 0.571 176.449 175.900 -0.036 0.000 1.111 123 Y CA 0.704 58.748 58.100 -0.094 0.000 1.270 123 Y CB 0.436 38.864 38.460 -0.053 0.000 1.063 123 Y HN 0.538 nan 8.280 nan 0.000 0.548 124 Y N -1.405 118.741 120.300 -0.257 0.000 2.441 124 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 124 Y C -1.693 174.133 175.900 -0.124 0.000 1.061 124 Y CA -2.619 55.369 58.100 -0.187 0.000 1.032 124 Y CB 0.452 38.721 38.460 -0.318 0.000 1.266 124 Y HN -0.218 nan 8.280 nan 0.000 0.441 125 L N 3.289 124.491 121.223 -0.035 0.000 2.359 125 L HA 0.935 5.275 4.340 -0.000 0.000 0.256 125 L C -0.579 176.311 176.870 0.033 0.000 1.026 125 L CA -1.100 53.705 54.840 -0.060 0.000 0.828 125 L CB 2.783 44.819 42.059 -0.038 0.000 1.406 125 L HN 0.892 nan 8.230 nan 0.000 0.413 126 S N 0.612 116.330 115.700 0.031 0.000 2.570 126 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 126 S C -1.284 173.339 174.600 0.038 0.000 1.149 126 S CA -0.781 57.448 58.200 0.048 0.000 0.837 126 S CB 2.182 65.414 63.200 0.053 0.000 1.124 126 S HN 0.550 nan 8.310 nan 0.000 0.465 127 L N 0.401 121.640 121.223 0.026 0.000 2.622 127 L HA 0.821 5.161 4.340 -0.000 0.000 0.258 127 L C 0.239 177.093 176.870 -0.027 0.000 0.996 127 L CA 0.036 54.871 54.840 -0.009 0.000 0.858 127 L CB 2.141 44.204 42.059 0.006 0.000 1.449 127 L HN 1.470 nan 8.230 nan 0.000 0.411 128 G N 0.297 109.049 108.800 -0.081 0.000 2.498 128 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.651 128 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.651 128 G C 0.354 175.211 174.900 -0.072 0.000 1.284 128 G CA -0.029 45.026 45.100 -0.075 0.000 0.950 128 G HN 0.921 nan 8.290 nan 0.000 0.511 129 S N -1.160 114.505 115.700 -0.058 0.000 2.453 129 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 129 S C 2.194 176.779 174.600 -0.024 0.000 1.005 129 S CA 1.792 59.965 58.200 -0.045 0.000 0.949 129 S CB 0.093 63.272 63.200 -0.036 0.000 0.774 129 S HN 2.090 nan 8.310 nan 0.000 0.510 130 G N 0.614 109.403 108.800 -0.019 0.000 3.042 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.212 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.212 130 G C 1.157 176.060 174.900 0.005 0.000 1.166 130 G CA 0.366 45.463 45.100 -0.005 0.000 0.767 130 G HN 0.482 nan 8.290 nan 0.000 0.546 131 S N 0.336 116.033 115.700 -0.004 0.000 2.393 131 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 131 S C 2.349 176.961 174.600 0.019 0.000 1.061 131 S CA 1.653 59.856 58.200 0.004 0.000 1.129 131 S CB -0.185 63.005 63.200 -0.016 0.000 1.011 131 S HN 0.206 nan 8.310 nan 0.000 0.436 132 L N 1.226 122.458 121.223 0.016 0.000 2.093 132 L HA 0.075 4.414 4.340 -0.000 0.000 0.208 132 L C 2.656 179.547 176.870 0.035 0.000 1.085 132 L CA 1.763 56.618 54.840 0.025 0.000 0.755 132 L CB -1.264 40.806 42.059 0.018 0.000 0.904 132 L HN 0.388 nan 8.230 nan 0.000 0.435 133 A N -0.629 122.212 122.820 0.036 0.000 1.873 133 A HA -0.103 4.216 4.320 -0.000 0.000 0.215 133 A C 2.507 180.126 177.584 0.058 0.000 1.186 133 A CA 1.715 53.781 52.037 0.049 0.000 0.616 133 A CB -0.917 18.113 19.000 0.051 0.000 0.823 133 A HN 0.364 nan 8.150 nan 0.000 0.442 134 A N -0.944 121.909 122.820 0.055 0.000 1.858 134 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 134 A C 2.181 179.815 177.584 0.084 0.000 1.190 134 A CA 2.325 54.404 52.037 0.070 0.000 0.617 134 A CB -0.552 18.486 19.000 0.063 0.000 0.827 134 A HN 0.553 nan 8.150 nan 0.000 0.443 135 M N 0.446 120.093 119.600 0.079 0.000 2.202 135 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 135 M C 2.021 178.373 176.300 0.087 0.000 1.063 135 M CA 1.475 56.834 55.300 0.099 0.000 1.097 135 M CB -0.742 31.903 32.600 0.074 0.000 1.382 135 M HN 0.401 nan 8.290 nan 0.000 0.413 136 A N -1.049 121.805 122.820 0.058 0.000 1.877 136 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 136 A C 2.186 179.771 177.584 0.001 0.000 1.186 136 A CA 1.985 54.042 52.037 0.033 0.000 0.620 136 A CB -1.208 17.810 19.000 0.030 0.000 0.822 136 A HN 0.359 nan 8.150 nan 0.000 0.443 137 V N 0.271 120.197 119.914 0.020 0.000 2.295 137 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 137 V C 2.606 178.685 176.094 -0.025 0.000 1.049 137 V CA 2.065 64.361 62.300 -0.006 0.000 1.024 137 V CB -0.828 31.052 31.823 0.096 0.000 0.648 137 V HN 0.573 nan 8.190 nan 0.000 0.447 138 L N -0.515 120.746 121.223 0.064 0.000 2.012 138 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 138 L C 2.687 179.536 176.870 -0.035 0.000 1.073 138 L CA 1.442 56.321 54.840 0.065 0.000 0.748 138 L CB -0.771 41.410 42.059 0.203 0.000 0.891 138 L HN 0.294 nan 8.230 nan 0.000 0.431 139 E N -0.066 120.159 120.200 0.042 0.000 2.267 139 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 139 E C 2.305 178.882 176.600 -0.038 0.000 0.998 139 E CA 1.145 57.572 56.400 0.044 0.000 0.830 139 E CB -0.041 29.713 29.700 0.091 0.000 0.751 139 E HN 0.410 nan 8.360 nan 0.000 0.491 140 S N -0.451 115.159 115.700 -0.150 0.000 2.439 140 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 140 S C 1.222 175.625 174.600 -0.328 0.000 1.029 140 S CA 0.362 58.379 58.200 -0.305 0.000 0.946 140 S CB 0.132 63.008 63.200 -0.539 0.000 0.797 140 S HN 0.335 nan 8.310 nan 0.000 0.504 141 H N -2.255 116.834 119.070 0.031 0.000 2.893 141 H HA 0.230 4.786 4.556 -0.000 0.000 0.270 141 H C -0.200 175.125 175.328 -0.005 0.000 1.095 141 H CA -0.806 55.248 56.048 0.010 0.000 1.186 141 H CB -0.153 29.617 29.762 0.014 0.000 1.562 141 H HN 0.370 nan 8.280 nan 0.000 0.536 142 W N 4.164 125.386 121.300 -0.130 0.000 2.170 142 W HA 0.308 4.968 4.660 -0.000 0.000 0.336 142 W C 0.002 176.420 176.519 -0.168 0.000 1.283 142 W CA 0.049 57.258 57.345 -0.227 0.000 1.224 142 W CB 0.607 29.704 29.460 -0.605 0.000 1.132 142 W HN 0.024 nan 8.180 nan 0.000 0.571 143 K N 3.582 123.282 120.400 -1.168 0.000 2.551 143 K HA 0.356 4.676 4.320 -0.000 0.000 0.269 143 K C -1.370 174.196 176.600 -1.723 0.000 0.949 143 K CA -1.103 54.520 56.287 -1.107 0.000 0.849 143 K CB 1.522 33.717 32.500 -0.509 0.000 1.411 143 K HN 0.534 nan 8.250 nan 0.000 0.432 144 Q N 1.072 120.137 119.800 -1.226 0.000 2.352 144 Q HA 0.074 4.414 4.340 -0.000 0.000 0.260 144 Q C -0.902 174.819 176.000 -0.465 0.000 0.976 144 Q CA 0.821 56.131 55.803 -0.821 0.000 0.881 144 Q CB 0.423 28.906 28.738 -0.424 0.000 1.235 144 Q HN 0.652 nan 8.270 nan 0.000 0.419 145 D N 2.028 122.250 120.400 -0.297 0.000 2.823 145 D HA -0.159 4.481 4.640 -0.000 0.000 0.248 145 D C -1.279 174.938 176.300 -0.140 0.000 1.076 145 D CA 0.581 54.489 54.000 -0.152 0.000 0.760 145 D CB -1.136 39.585 40.800 -0.131 0.000 1.065 145 D HN 0.429 nan 8.370 nan 0.000 0.432 146 L N 0.458 121.619 121.223 -0.103 0.000 2.375 146 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 146 L C 1.752 178.628 176.870 0.010 0.000 1.107 146 L CA -0.440 54.353 54.840 -0.078 0.000 0.806 146 L CB 1.215 43.238 42.059 -0.060 0.000 1.146 146 L HN 0.152 nan 8.230 nan 0.000 0.447 147 T N -1.768 112.746 114.554 -0.066 0.000 2.816 147 T HA 0.120 4.470 4.350 -0.000 0.000 0.282 147 T C 0.993 175.508 174.700 -0.310 0.000 0.993 147 T CA -0.559 61.480 62.100 -0.103 0.000 0.994 147 T CB 1.118 69.924 68.868 -0.104 0.000 1.025 147 T HN 0.726 nan 8.240 nan 0.000 0.529 148 K N 0.243 120.331 120.400 -0.519 0.000 2.103 148 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 148 K C 1.818 178.109 176.600 -0.515 0.000 1.048 148 K CA 1.848 57.554 56.287 -0.968 0.000 0.930 148 K CB -0.166 31.918 32.500 -0.692 0.000 0.716 148 K HN 0.681 nan 8.250 nan 0.000 0.444 149 E N 0.692 120.720 120.200 -0.288 0.000 2.158 149 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 149 E C 1.684 178.201 176.600 -0.139 0.000 0.982 149 E CA 1.088 57.383 56.400 -0.175 0.000 0.823 149 E CB 0.119 29.753 29.700 -0.110 0.000 0.766 149 E HN 0.398 nan 8.360 nan 0.000 0.468 150 E N 0.256 120.370 120.200 -0.142 0.000 2.150 150 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 150 E C 1.951 178.505 176.600 -0.078 0.000 0.985 150 E CA 0.834 57.174 56.400 -0.100 0.000 0.814 150 E CB -0.073 29.566 29.700 -0.101 0.000 0.752 150 E HN 0.253 nan 8.360 nan 0.000 0.466 151 A N 1.704 124.453 122.820 -0.118 0.000 1.854 151 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 151 A C 2.159 179.715 177.584 -0.046 0.000 1.192 151 A CA 0.893 52.907 52.037 -0.038 0.000 0.611 151 A CB -0.396 18.576 19.000 -0.045 0.000 0.832 151 A HN 0.079 nan 8.150 nan 0.000 0.442 152 I N -0.007 120.481 120.570 -0.136 0.000 2.118 152 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 152 I C 2.401 178.487 176.117 -0.051 0.000 1.070 152 I CA 1.656 62.865 61.300 -0.152 0.000 1.327 152 I CB -1.307 36.554 38.000 -0.230 0.000 1.034 152 I HN 0.247 nan 8.210 nan 0.000 0.405 153 K N 0.999 121.390 120.400 -0.014 0.000 2.034 153 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 153 K C 2.196 178.826 176.600 0.050 0.000 1.051 153 K CA 1.583 57.890 56.287 0.033 0.000 0.931 153 K CB -0.919 31.581 32.500 0.000 0.000 0.715 153 K HN 0.207 nan 8.250 nan 0.000 0.446 154 L N 0.697 121.948 121.223 0.046 0.000 1.994 154 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 154 L C 2.261 179.197 176.870 0.110 0.000 1.071 154 L CA 2.404 57.301 54.840 0.095 0.000 0.745 154 L CB -1.057 41.073 42.059 0.118 0.000 0.892 154 L HN 0.204 nan 8.230 nan 0.000 0.431 155 A N -1.641 121.232 122.820 0.087 0.000 1.877 155 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 155 A C 2.531 180.155 177.584 0.067 0.000 1.186 155 A CA 2.044 54.130 52.037 0.081 0.000 0.620 155 A CB -1.243 17.787 19.000 0.051 0.000 0.822 155 A HN 0.545 nan 8.150 nan 0.000 0.443 156 S N -0.386 115.349 115.700 0.057 0.000 2.370 156 S HA -0.205 4.264 4.470 -0.000 0.000 0.226 156 S C 1.707 176.374 174.600 0.111 0.000 1.033 156 S CA 1.854 60.113 58.200 0.099 0.000 1.011 156 S CB -0.533 62.775 63.200 0.180 0.000 0.852 156 S HN 0.566 nan 8.310 nan 0.000 0.457 157 D N 1.201 121.671 120.400 0.117 0.000 2.117 157 D HA 0.022 4.662 4.640 -0.000 0.000 0.197 157 D C 2.232 178.610 176.300 0.130 0.000 0.987 157 D CA 1.280 55.361 54.000 0.134 0.000 0.829 157 D CB -0.668 40.217 40.800 0.142 0.000 0.961 157 D HN 0.460 nan 8.370 nan 0.000 0.460 158 A N 0.759 123.650 122.820 0.119 0.000 1.883 158 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 158 A C 2.069 179.695 177.584 0.070 0.000 1.186 158 A CA 1.131 53.231 52.037 0.105 0.000 0.624 158 A CB -0.595 18.471 19.000 0.110 0.000 0.822 158 A HN 0.114 nan 8.150 nan 0.000 0.444 159 I N 0.207 120.808 120.570 0.050 0.000 2.179 159 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 159 I C 2.564 178.652 176.117 -0.049 0.000 1.088 159 I CA 1.358 62.661 61.300 0.004 0.000 1.357 159 I CB -1.499 36.501 38.000 0.001 0.000 1.051 159 I HN 0.439 nan 8.210 nan 0.000 0.409 160 Q N 0.060 119.843 119.800 -0.029 0.000 2.197 160 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 160 Q C 2.346 178.315 176.000 -0.051 0.000 0.984 160 Q CA 1.802 57.537 55.803 -0.114 0.000 0.869 160 Q CB -0.281 28.537 28.738 0.133 0.000 0.906 160 Q HN 0.589 nan 8.270 nan 0.000 0.426 161 A N 0.793 123.663 122.820 0.083 0.000 1.883 161 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 161 A C 2.278 179.901 177.584 0.066 0.000 1.186 161 A CA 1.808 53.923 52.037 0.130 0.000 0.624 161 A CB -1.183 17.882 19.000 0.109 0.000 0.822 161 A HN 0.499 nan 8.150 nan 0.000 0.444 162 G N -0.278 108.522 108.800 -0.000 0.000 2.408 162 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 162 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 162 G C 1.506 176.352 174.900 -0.090 0.000 1.150 162 G CA 0.932 46.017 45.100 -0.024 0.000 0.776 162 G HN 0.436 nan 8.290 nan 0.000 0.542 163 I N -0.312 120.119 120.570 -0.233 0.000 2.069 163 I HA -0.236 3.934 4.170 -0.000 0.000 0.237 163 I C 2.679 178.606 176.117 -0.316 0.000 1.053 163 I CA 1.646 62.697 61.300 -0.415 0.000 1.311 163 I CB -0.618 36.888 38.000 -0.825 0.000 1.030 163 I HN 0.345 nan 8.210 nan 0.000 0.398 164 W N 1.245 122.559 121.300 0.023 0.000 2.378 164 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 164 W C 2.386 178.915 176.519 0.018 0.000 1.197 164 W CA 0.840 58.197 57.345 0.020 0.000 1.304 164 W CB -0.743 28.730 29.460 0.021 0.000 1.148 164 W HN 0.154 nan 8.180 nan 0.000 0.494 165 N N -0.775 118.066 118.700 0.234 0.000 2.446 165 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 165 N C -0.292 175.265 175.510 0.079 0.000 1.054 165 N CA 0.532 53.666 53.050 0.140 0.000 0.905 165 N CB 0.004 38.564 38.487 0.121 0.000 0.973 165 N HN -0.042 nan 8.380 nan 0.000 0.448 166 D N -0.187 120.243 120.400 0.050 0.000 2.217 166 D HA 0.205 4.845 4.640 -0.000 0.000 0.243 166 D C 0.649 176.957 176.300 0.014 0.000 1.054 166 D CA -0.396 53.618 54.000 0.022 0.000 0.838 166 D CB 1.215 42.017 40.800 0.003 0.000 1.162 166 D HN -0.102 nan 8.370 nan 0.000 0.472 167 L N 2.787 124.020 121.223 0.016 0.000 2.291 167 L HA 0.136 4.476 4.340 -0.000 0.000 0.214 167 L C 2.045 178.915 176.870 0.001 0.000 1.120 167 L CA 0.821 55.670 54.840 0.014 0.000 0.799 167 L CB -0.015 42.054 42.059 0.017 0.000 0.925 167 L HN 0.587 nan 8.230 nan 0.000 0.446 168 G N -1.226 107.570 108.800 -0.006 0.000 2.985 168 G HA2 0.031 3.991 3.960 -0.000 0.000 0.209 168 G HA3 0.031 3.991 3.960 -0.000 0.000 0.209 168 G C 0.417 175.304 174.900 -0.021 0.000 1.165 168 G CA 0.031 45.124 45.100 -0.012 0.000 0.776 168 G HN 0.254 nan 8.290 nan 0.000 0.541 169 S N -1.219 114.461 115.700 -0.032 0.000 2.568 169 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 169 S C 0.102 174.649 174.600 -0.088 0.000 1.089 169 S CA -0.077 58.090 58.200 -0.056 0.000 0.945 169 S CB 2.358 65.521 63.200 -0.062 0.000 1.077 169 S HN 0.699 nan 8.310 nan 0.000 0.485 170 G N -0.064 108.666 108.800 -0.116 0.000 2.341 170 G HA2 0.553 4.513 3.960 -0.000 0.000 0.299 170 G HA3 0.553 4.513 3.960 -0.000 0.000 0.299 170 G C -0.312 174.495 174.900 -0.155 0.000 1.274 170 G CA 0.247 45.247 45.100 -0.167 0.000 0.853 170 G HN 1.015 nan 8.290 nan 0.000 0.493 171 S N -1.000 114.610 115.700 -0.149 0.000 4.151 171 S HA -0.235 4.235 4.470 -0.000 0.000 0.617 171 S C 0.683 175.212 174.600 -0.119 0.000 1.878 171 S CA 1.581 59.721 58.200 -0.101 0.000 4.245 171 S CB -1.554 61.613 63.200 -0.055 0.000 0.205 171 S HN 1.080 nan 8.310 nan 0.000 0.468 172 N N 0.131 118.784 118.700 -0.079 0.000 2.518 172 N HA 0.632 5.372 4.740 -0.000 0.000 0.284 172 N C -1.420 174.059 175.510 -0.052 0.000 1.230 172 N CA -0.710 52.303 53.050 -0.062 0.000 0.941 172 N CB 1.298 39.765 38.487 -0.032 0.000 1.219 172 N HN 0.284 nan 8.380 nan 0.000 0.560 173 V N 1.157 121.062 119.914 -0.015 0.000 2.378 173 V HA 0.279 4.398 4.120 -0.000 0.000 0.288 173 V C -0.908 175.219 176.094 0.056 0.000 1.016 173 V CA -0.673 61.642 62.300 0.025 0.000 0.840 173 V CB 1.123 32.992 31.823 0.077 0.000 0.994 173 V HN 0.589 nan 8.190 nan 0.000 0.431 174 D N 3.268 123.685 120.400 0.030 0.000 2.163 174 D HA 0.709 5.348 4.640 -0.000 0.000 0.248 174 D C -0.530 175.769 176.300 -0.002 0.000 1.035 174 D CA -0.062 53.944 54.000 0.010 0.000 0.872 174 D CB 2.487 43.310 40.800 0.039 0.000 1.183 174 D HN 0.283 nan 8.370 nan 0.000 0.445 175 V N 0.802 120.674 119.914 -0.071 0.000 2.971 175 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 175 V C -0.771 175.245 176.094 -0.130 0.000 1.130 175 V CA -0.806 61.415 62.300 -0.131 0.000 0.964 175 V CB 2.543 34.157 31.823 -0.347 0.000 1.029 175 V HN 0.760 nan 8.190 nan 0.000 0.427 176 C N 4.312 123.542 119.300 -0.118 0.000 2.481 176 C HA 0.828 5.288 4.460 -0.000 0.000 0.324 176 C C -0.827 174.059 174.990 -0.174 0.000 1.170 176 C CA -0.186 58.706 59.018 -0.210 0.000 1.361 176 C CB 0.658 28.182 27.740 -0.361 0.000 1.977 176 C HN 0.741 nan 8.230 nan 0.000 0.459 177 V N 7.357 127.168 119.914 -0.171 0.000 2.459 177 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 177 V C -0.109 175.971 176.094 -0.024 0.000 1.029 177 V CA -0.339 61.934 62.300 -0.044 0.000 0.874 177 V CB 1.556 33.355 31.823 -0.041 0.000 0.985 177 V HN 0.911 nan 8.190 nan 0.000 0.438 178 M N 4.002 123.642 119.600 0.068 0.000 2.018 178 M HA 0.452 4.932 4.480 -0.000 0.000 0.311 178 M C -0.406 175.947 176.300 0.089 0.000 0.928 178 M CA -0.035 55.299 55.300 0.057 0.000 0.911 178 M CB 1.557 34.190 32.600 0.055 0.000 1.447 178 M HN 0.688 nan 8.290 nan 0.000 0.407 179 E N 2.157 122.431 120.200 0.123 0.000 2.231 179 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 179 E C 0.639 177.269 176.600 0.049 0.000 0.999 179 E CA -0.339 56.142 56.400 0.135 0.000 0.827 179 E CB 1.336 31.169 29.700 0.221 0.000 1.101 179 E HN 0.699 nan 8.360 nan 0.000 0.393 180 I N 2.826 123.394 120.570 -0.004 0.000 2.185 180 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 180 I C 1.792 177.925 176.117 0.026 0.000 1.088 180 I CA 1.834 63.131 61.300 -0.004 0.000 1.347 180 I CB -0.207 37.775 38.000 -0.030 0.000 1.041 180 I HN 0.716 nan 8.210 nan 0.000 0.415 181 G N 0.434 109.257 108.800 0.039 0.000 2.719 181 G HA2 0.041 4.001 3.960 -0.000 0.000 0.211 181 G HA3 0.041 4.001 3.960 -0.000 0.000 0.211 181 G C 0.880 175.808 174.900 0.046 0.000 1.140 181 G CA -0.159 44.965 45.100 0.040 0.000 0.790 181 G HN 0.254 nan 8.290 nan 0.000 0.529 182 K N 0.428 120.860 120.400 0.054 0.000 2.526 182 K HA 0.384 4.704 4.320 -0.000 0.000 0.256 182 K C -1.047 175.588 176.600 0.059 0.000 1.035 182 K CA -0.889 55.430 56.287 0.053 0.000 1.011 182 K CB 0.542 33.073 32.500 0.052 0.000 1.343 182 K HN -0.174 nan 8.250 nan 0.000 0.510 183 D N 0.264 120.698 120.400 0.057 0.000 2.339 183 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 183 D C -0.548 175.787 176.300 0.059 0.000 1.115 183 D CA -0.068 53.972 54.000 0.067 0.000 0.917 183 D CB 1.044 41.883 40.800 0.065 0.000 1.192 183 D HN 0.544 nan 8.370 nan 0.000 0.428 184 A N 1.595 124.460 122.820 0.075 0.000 2.409 184 A HA 0.363 4.682 4.320 -0.000 0.000 0.262 184 A C -0.007 177.548 177.584 -0.049 0.000 1.113 184 A CA -0.407 51.635 52.037 0.008 0.000 0.790 184 A CB 0.032 19.061 19.000 0.050 0.000 1.046 184 A HN 0.546 nan 8.150 nan 0.000 0.496 185 E N 2.031 122.164 120.200 -0.111 0.000 2.155 185 E HA 0.378 4.728 4.350 -0.000 0.000 0.264 185 E C -1.554 174.944 176.600 -0.170 0.000 0.886 185 E CA -0.646 55.697 56.400 -0.095 0.000 0.752 185 E CB 1.227 30.898 29.700 -0.047 0.000 1.133 185 E HN 0.537 nan 8.360 nan 0.000 0.414 186 Y N 5.209 125.312 120.300 -0.329 0.000 2.477 186 Y HA 0.319 4.869 4.550 -0.000 0.000 0.349 186 Y C -1.142 174.662 175.900 -0.160 0.000 0.977 186 Y CA -0.855 57.015 58.100 -0.384 0.000 1.214 186 Y CB 0.254 38.464 38.460 -0.416 0.000 1.124 186 Y HN 0.589 nan 8.280 nan 0.000 0.521 190 N N 2.780 121.424 118.700 -0.092 0.000 2.725 190 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 190 N C -0.030 175.474 175.510 -0.010 0.000 1.031 190 N CA 1.256 54.284 53.050 -0.037 0.000 0.720 190 N CB -1.455 37.005 38.487 -0.044 0.000 0.930 190 N HN 0.690 nan 8.380 nan 0.000 0.543 191 Y N -0.212 120.023 120.300 -0.109 0.000 2.403 191 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 191 Y C 0.443 176.309 175.900 -0.055 0.000 1.143 191 Y CA 1.150 59.197 58.100 -0.089 0.000 1.257 191 Y CB 0.348 38.755 38.460 -0.088 0.000 0.984 191 Y HN 0.344 nan 8.280 nan 0.000 0.550 192 L N 0.507 121.692 121.223 -0.063 0.000 2.464 192 L HA 0.316 4.656 4.340 -0.000 0.000 0.266 192 L C -0.835 176.005 176.870 -0.049 0.000 0.965 192 L CA -0.534 54.239 54.840 -0.112 0.000 0.833 192 L CB 2.332 44.370 42.059 -0.035 0.000 1.296 192 L HN 0.040 nan 8.230 nan 0.000 0.405 193 T N -1.412 113.114 114.554 -0.047 0.000 3.317 193 T HA 0.348 4.698 4.350 -0.000 0.000 0.361 193 T C -2.042 172.666 174.700 0.014 0.000 1.499 193 T CA -1.071 61.017 62.100 -0.020 0.000 1.529 193 T CB 0.742 69.595 68.868 -0.024 0.000 0.997 193 T HN 0.410 nan 8.240 nan 0.000 0.624 194 P HA 0.286 nan 4.420 nan 0.000 0.256 194 P C -0.414 177.008 177.300 0.204 0.000 1.384 194 P CA -0.252 62.939 63.100 0.152 0.000 0.879 194 P CB 0.192 32.057 31.700 0.275 0.000 1.403 195 N N 0.437 119.200 118.700 0.105 0.000 2.679 195 N HA 0.140 4.880 4.740 -0.000 0.000 0.302 195 N C -0.751 174.796 175.510 0.063 0.000 1.941 195 N CA -0.184 52.930 53.050 0.107 0.000 0.875 195 N CB 1.665 40.186 38.487 0.057 0.000 1.278 195 N HN -0.094 nan 8.380 nan 0.000 0.490 196 V N 1.221 121.169 119.914 0.057 0.000 2.427 196 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 196 V C 1.193 177.310 176.094 0.038 0.000 1.046 196 V CA -0.643 61.678 62.300 0.036 0.000 0.970 196 V CB 1.025 32.864 31.823 0.026 0.000 1.001 196 V HN 0.250 nan 8.190 nan 0.000 0.476 197 R N 4.743 125.263 120.500 0.033 0.000 2.484 197 R HA 0.048 4.388 4.340 -0.000 0.000 0.293 197 R C 0.576 176.892 176.300 0.028 0.000 1.023 197 R CA -0.153 55.967 56.100 0.033 0.000 1.037 197 R CB 0.495 30.812 30.300 0.029 0.000 0.951 197 R HN 0.962 nan 8.270 nan 0.000 0.418 198 E N 2.971 123.188 120.200 0.028 0.000 2.418 198 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 198 E C -0.519 176.095 176.600 0.023 0.000 1.070 198 E CA -0.390 56.024 56.400 0.022 0.000 0.931 198 E CB 0.638 30.351 29.700 0.021 0.000 0.954 198 E HN 0.535 nan 8.360 nan 0.000 0.439 199 E N 1.994 122.204 120.200 0.017 0.000 2.452 199 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 199 E C -0.358 176.256 176.600 0.024 0.000 0.987 199 E CA 0.001 56.412 56.400 0.017 0.000 0.926 199 E CB 0.645 30.349 29.700 0.007 0.000 0.934 199 E HN 0.320 nan 8.360 nan 0.000 0.452 200 K N 2.843 123.264 120.400 0.035 0.000 2.230 200 K HA -0.075 4.245 4.320 -0.000 0.000 0.253 200 K C 0.751 177.369 176.600 0.030 0.000 1.008 200 K CA -0.122 56.199 56.287 0.057 0.000 0.910 200 K CB 0.393 32.960 32.500 0.111 0.000 0.994 200 K HN 0.454 nan 8.250 nan 0.000 0.495 201 Q N 0.813 120.638 119.800 0.042 0.000 2.432 201 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 201 Q C -0.388 175.583 176.000 -0.048 0.000 0.945 201 Q CA 1.198 57.006 55.803 0.007 0.000 0.924 201 Q CB 0.325 29.080 28.738 0.028 0.000 1.016 201 Q HN 0.379 nan 8.270 nan 0.000 0.503 202 K N -1.749 118.590 120.400 -0.102 0.000 2.579 202 K HA 0.401 4.721 4.320 -0.000 0.000 0.284 202 K C -1.601 174.729 176.600 -0.450 0.000 0.990 202 K CA -0.577 55.534 56.287 -0.294 0.000 0.880 202 K CB 1.608 33.867 32.500 -0.402 0.000 1.488 202 K HN -0.109 nan 8.250 nan 0.000 0.425 203 S N 1.200 116.611 115.700 -0.483 0.000 2.451 203 S HA 0.408 4.878 4.470 -0.000 0.000 0.301 203 S C -0.708 173.511 174.600 -0.635 0.000 1.116 203 S CA -0.471 57.487 58.200 -0.403 0.000 1.093 203 S CB 0.337 63.409 63.200 -0.213 0.000 1.017 203 S HN 0.522 nan 8.310 nan 0.000 0.482 204 Y N 2.658 122.840 120.300 -0.196 0.000 2.625 204 Y HA 0.347 4.897 4.550 -0.000 0.000 0.285 204 Y C 0.950 176.510 175.900 -0.567 0.000 1.168 204 Y CA -0.357 57.519 58.100 -0.373 0.000 1.250 204 Y CB 0.050 38.319 38.460 -0.318 0.000 1.130 204 Y HN 0.511 nan 8.280 nan 0.000 0.526 205 K N 1.354 121.591 120.400 -0.271 0.000 2.402 205 K HA 0.121 4.441 4.320 -0.000 0.000 0.285 205 K C -0.801 175.674 176.600 -0.208 0.000 1.054 205 K CA -0.120 56.061 56.287 -0.176 0.000 1.001 205 K CB 0.067 32.520 32.500 -0.078 0.000 0.946 205 K HN 0.015 nan 8.250 nan 0.000 0.473 206 F N 5.379 125.355 119.950 0.043 0.000 2.410 206 F HA 0.223 4.750 4.527 -0.000 0.000 0.334 206 F C -1.242 174.570 175.800 0.020 0.000 1.134 206 F CA -1.788 56.233 58.000 0.035 0.000 1.227 206 F CB 0.109 39.132 39.000 0.038 0.000 1.194 206 F HN 0.493 nan 8.300 nan 0.000 0.571 207 P HA 0.221 nan 4.420 nan 0.000 0.286 207 P C -0.870 176.496 177.300 0.111 0.000 1.269 207 P CA -0.562 62.609 63.100 0.118 0.000 0.787 207 P CB 0.725 32.477 31.700 0.087 0.000 0.920 208 R N 1.615 122.162 120.500 0.078 0.000 2.537 208 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 208 R C 1.307 177.630 176.300 0.038 0.000 0.988 208 R CA 1.084 57.217 56.100 0.056 0.000 1.077 208 R CB -0.510 29.814 30.300 0.041 0.000 0.932 208 R HN 0.902 nan 8.270 nan 0.000 0.409 209 G N 1.731 110.545 108.800 0.023 0.000 2.179 209 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 209 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 209 G C 0.892 175.792 174.900 0.001 0.000 0.990 209 G CA 0.266 45.371 45.100 0.009 0.000 0.646 209 G HN 0.592 nan 8.290 nan 0.000 0.517 210 T N 1.280 115.835 114.554 0.002 0.000 2.833 210 T HA 0.078 4.428 4.350 -0.000 0.000 0.269 210 T C 1.397 176.053 174.700 -0.074 0.000 1.054 210 T CA 1.797 63.885 62.100 -0.021 0.000 1.135 210 T CB -0.085 68.772 68.868 -0.019 0.000 0.869 210 T HN 0.507 nan 8.240 nan 0.000 0.466 211 T N 2.399 116.899 114.554 -0.090 0.000 2.856 211 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 211 T C -0.015 174.651 174.700 -0.056 0.000 0.980 211 T CA -0.728 61.314 62.100 -0.097 0.000 1.091 211 T CB 1.296 70.097 68.868 -0.111 0.000 0.936 211 T HN 0.237 nan 8.240 nan 0.000 0.503 212 A N 3.280 126.071 122.820 -0.050 0.000 2.362 212 A HA 0.572 4.892 4.320 -0.000 0.000 0.276 212 A C -0.065 177.502 177.584 -0.029 0.000 1.153 212 A CA -0.480 51.537 52.037 -0.032 0.000 0.813 212 A CB 0.094 19.078 19.000 -0.028 0.000 1.081 212 A HN 0.686 nan 8.150 nan 0.000 0.507 213 V N 4.371 124.272 119.914 -0.021 0.000 2.581 213 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 213 V C 0.872 176.959 176.094 -0.013 0.000 1.041 213 V CA -0.338 61.952 62.300 -0.017 0.000 0.907 213 V CB 1.580 33.395 31.823 -0.015 0.000 0.994 213 V HN 0.954 nan 8.190 nan 0.000 0.442 214 L N 2.241 123.457 121.223 -0.012 0.000 2.349 214 L HA 0.363 4.703 4.340 -0.000 0.000 0.200 214 L C 0.917 177.783 176.870 -0.007 0.000 1.064 214 L CA 0.619 55.453 54.840 -0.009 0.000 0.821 214 L CB 0.221 42.275 42.059 -0.009 0.000 1.027 214 L HN 0.568 nan 8.230 nan 0.000 0.476 215 K N 0.126 120.521 120.400 -0.007 0.000 2.443 215 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 215 K C -1.313 175.284 176.600 -0.005 0.000 0.972 215 K CA -0.561 55.723 56.287 -0.005 0.000 0.833 215 K CB 2.583 35.080 32.500 -0.004 0.000 1.317 215 K HN -0.127 nan 8.250 nan 0.000 0.441 216 E N 1.345 121.543 120.200 -0.003 0.000 2.304 216 E HA 0.370 4.720 4.350 -0.000 0.000 0.277 216 E C -1.956 174.644 176.600 -0.001 0.000 0.898 216 E CA -0.558 55.840 56.400 -0.003 0.000 0.764 216 E CB 1.700 31.398 29.700 -0.002 0.000 1.216 216 E HN 0.713 nan 8.360 nan 0.000 0.419 217 S N 3.648 119.348 115.700 -0.001 0.000 2.596 217 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 217 S C -0.810 173.791 174.600 0.001 0.000 1.155 217 S CA -0.980 57.220 58.200 -0.000 0.000 0.827 217 S CB 0.930 64.130 63.200 -0.000 0.000 1.130 217 S HN 0.396 nan 8.310 nan 0.000 0.467 218 I N 1.935 122.505 120.570 0.001 0.000 2.385 218 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 218 I C -0.277 175.841 176.117 0.002 0.000 0.988 218 I CA -0.781 60.520 61.300 0.002 0.000 1.265 218 I CB 1.458 39.459 38.000 0.002 0.000 1.388 218 I HN 0.542 nan 8.210 nan 0.000 0.480 219 V N 5.494 125.409 119.914 0.002 0.000 2.439 219 V HA 0.198 4.318 4.120 -0.000 0.000 0.282 219 V C 0.333 176.429 176.094 0.002 0.000 1.039 219 V CA -0.788 61.513 62.300 0.002 0.000 0.913 219 V CB 1.515 33.340 31.823 0.002 0.000 0.983 219 V HN 0.733 nan 8.190 nan 0.000 0.460 220 N N 4.379 123.081 118.700 0.002 0.000 2.415 220 N HA 0.296 5.036 4.740 -0.000 0.000 0.246 220 N C 0.650 176.162 175.510 0.002 0.000 1.078 220 N CA -0.167 52.885 53.050 0.002 0.000 0.942 220 N CB 0.529 39.017 38.487 0.002 0.000 1.140 220 N HN 0.611 nan 8.380 nan 0.000 0.501 221 I N 0.851 121.423 120.570 0.003 0.000 2.429 221 I HA -0.031 4.139 4.170 -0.000 0.000 0.247 221 I C 0.738 176.857 176.117 0.003 0.000 1.099 221 I CA 0.074 61.376 61.300 0.003 0.000 1.422 221 I CB -0.346 37.657 38.000 0.004 0.000 1.112 221 I HN 0.433 nan 8.210 nan 0.000 0.430 222 C N 2.354 121.656 119.300 0.003 0.000 2.692 222 C HA -0.029 4.431 4.460 -0.000 0.000 0.409 222 C C 0.626 175.617 174.990 0.002 0.000 1.284 222 C CA -0.319 58.701 59.018 0.003 0.000 1.909 222 C CB -0.532 27.210 27.740 0.003 0.000 2.713 222 C HN 0.515 nan 8.230 nan 0.000 0.649 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683