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 1g65_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVPTGSHL 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 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 T N 3.474 118.022 114.554 -0.009 0.000 3.089 2 T HA 0.597 4.947 4.350 0.000 0.000 0.340 2 T C -0.284 174.417 174.700 0.002 0.000 1.008 2 T CA -0.607 61.488 62.100 -0.010 0.000 1.096 2 T CB -0.074 68.778 68.868 -0.027 0.000 1.024 2 T HN 0.692 nan 8.240 nan 0.000 0.477 3 I N 0.898 121.478 120.570 0.016 0.000 2.785 3 I HA 0.981 5.151 4.170 0.000 0.000 0.302 3 I C -0.544 175.598 176.117 0.042 0.000 1.069 3 I CA -1.412 59.906 61.300 0.030 0.000 1.045 3 I CB 2.179 40.203 38.000 0.039 0.000 1.236 3 I HN 0.364 nan 8.210 nan 0.000 0.429 4 V N 0.745 120.691 119.914 0.054 0.000 3.182 4 V HA 1.047 5.167 4.120 0.000 0.000 0.308 4 V C -0.411 175.732 176.094 0.082 0.000 1.240 4 V CA -0.337 62.006 62.300 0.072 0.000 1.063 4 V CB 1.412 33.289 31.823 0.090 0.000 1.076 4 V HN 1.214 nan 8.190 nan 0.000 0.446 5 G N -0.191 108.667 108.800 0.098 0.000 2.740 5 G HA2 0.665 4.625 3.960 0.000 0.000 0.296 5 G HA3 0.665 4.625 3.960 0.000 0.000 0.296 5 G C -1.762 173.233 174.900 0.158 0.000 1.439 5 G CA -0.581 44.582 45.100 0.106 0.000 1.066 5 G HN 1.248 nan 8.290 nan 0.000 0.527 6 V N 2.089 122.126 119.914 0.206 0.000 2.524 6 V HA 0.425 4.545 4.120 0.000 0.000 0.297 6 V C 0.021 176.338 176.094 0.372 0.000 1.035 6 V CA -1.057 61.435 62.300 0.321 0.000 0.867 6 V CB 1.774 33.797 31.823 0.332 0.000 1.004 6 V HN 0.754 nan 8.190 nan 0.000 0.426 7 K N 4.085 124.723 120.400 0.397 0.000 2.218 7 K HA 0.633 4.953 4.320 0.000 0.000 0.276 7 K C -0.752 176.132 176.600 0.472 0.000 1.022 7 K CA -0.244 56.234 56.287 0.319 0.000 0.946 7 K CB 0.907 33.517 32.500 0.183 0.000 1.000 7 K HN 0.616 nan 8.250 nan 0.000 0.468 8 F N 1.329 121.369 119.950 0.150 0.000 2.679 8 F HA 0.349 4.876 4.527 0.000 0.000 0.341 8 F C 1.325 177.169 175.800 0.073 0.000 1.095 8 F CA -1.190 56.870 58.000 0.100 0.000 1.004 8 F CB 0.104 39.131 39.000 0.045 0.000 1.388 8 F HN 0.540 nan 8.300 nan 0.000 0.505 9 N N 0.625 119.436 118.700 0.186 0.000 2.091 9 N HA -0.266 4.474 4.740 0.000 0.000 0.193 9 N C 0.248 175.698 175.510 -0.099 0.000 1.021 9 N CA 2.240 55.316 53.050 0.043 0.000 0.862 9 N CB -0.738 37.796 38.487 0.079 0.000 1.018 9 N HN 0.751 nan 8.380 nan 0.000 0.429 10 N N -0.173 118.400 118.700 -0.211 0.000 2.480 10 N HA 0.406 5.146 4.740 0.000 0.000 0.281 10 N C -0.528 174.661 175.510 -0.535 0.000 1.381 10 N CA 0.289 53.194 53.050 -0.242 0.000 0.903 10 N CB 0.872 39.336 38.487 -0.039 0.000 1.274 10 N HN 0.577 nan 8.380 nan 0.000 0.505 11 G N -1.327 106.841 108.800 -1.053 0.000 2.399 11 G HA2 0.334 4.294 3.960 0.000 0.000 0.256 11 G HA3 0.334 4.294 3.960 0.000 0.000 0.256 11 G C -2.093 172.159 174.900 -1.081 0.000 1.236 11 G CA -0.074 44.401 45.100 -1.041 0.000 0.914 11 G HN 0.235 nan 8.290 nan 0.000 0.482 12 V N -0.937 118.739 119.914 -0.397 0.000 3.048 12 V HA 0.790 4.910 4.120 0.000 0.000 0.303 12 V C -1.309 175.022 176.094 0.394 0.000 1.214 12 V CA -0.148 62.209 62.300 0.095 0.000 0.984 12 V CB 1.733 33.549 31.823 -0.011 0.000 1.054 12 V HN 1.902 nan 8.190 nan 0.000 0.430 13 V N 7.279 127.409 119.914 0.360 0.000 2.876 13 V HA 0.800 4.920 4.120 0.000 0.000 0.312 13 V C -0.822 175.339 176.094 0.111 0.000 1.085 13 V CA -0.329 62.077 62.300 0.178 0.000 0.945 13 V CB 1.910 33.772 31.823 0.065 0.000 1.017 13 V HN 1.032 nan 8.190 nan 0.000 0.428 14 I N 3.596 124.198 120.570 0.053 0.000 2.934 14 I HA 1.061 5.231 4.170 0.000 0.000 0.306 14 I C -0.460 175.674 176.117 0.029 0.000 1.110 14 I CA -0.789 60.547 61.300 0.060 0.000 1.019 14 I CB 2.049 40.097 38.000 0.080 0.000 1.227 14 I HN 0.913 nan 8.210 nan 0.000 0.434 15 A N 2.693 125.538 122.820 0.042 0.000 2.593 15 A HA 1.035 5.355 4.320 0.000 0.000 0.290 15 A C -1.262 176.342 177.584 0.032 0.000 1.126 15 A CA -0.264 51.790 52.037 0.029 0.000 0.695 15 A CB 1.711 20.730 19.000 0.032 0.000 1.290 15 A HN 1.800 nan 8.150 nan 0.000 0.414 16 A N 0.386 123.218 122.820 0.020 0.000 2.599 16 A HA 0.619 4.939 4.320 0.000 0.000 0.294 16 A C -0.818 176.760 177.584 -0.011 0.000 1.055 16 A CA 0.002 52.044 52.037 0.009 0.000 0.683 16 A CB 0.649 19.658 19.000 0.014 0.000 1.278 16 A HN 1.228 nan 8.150 nan 0.000 0.412 17 D N -0.152 120.231 120.400 -0.028 0.000 2.376 17 D HA 0.323 4.963 4.640 0.000 0.000 0.268 17 D C 0.695 176.976 176.300 -0.032 0.000 1.252 17 D CA 0.716 54.684 54.000 -0.055 0.000 1.041 17 D CB 0.809 41.561 40.800 -0.079 0.000 1.109 17 D HN 0.856 nan 8.370 nan 0.000 0.552 18 T N -4.042 110.489 114.554 -0.037 0.000 3.209 18 T HA 0.145 4.495 4.350 0.000 0.000 0.295 18 T C 0.609 175.305 174.700 -0.007 0.000 0.977 18 T CA -0.669 61.422 62.100 -0.015 0.000 0.922 18 T CB 0.105 68.965 68.868 -0.014 0.000 1.152 18 T HN 0.482 nan 8.240 nan 0.000 0.527 19 R N 2.021 122.513 120.500 -0.014 0.000 2.410 19 R HA 0.597 4.937 4.340 0.000 0.000 0.288 19 R C -0.536 175.768 176.300 0.007 0.000 1.051 19 R CA -0.116 55.982 56.100 -0.004 0.000 1.021 19 R CB 0.809 31.102 30.300 -0.013 0.000 1.032 19 R HN 0.381 nan 8.270 nan 0.000 0.481 20 S N 1.474 117.182 115.700 0.014 0.000 2.568 20 S HA 0.609 5.079 4.470 0.000 0.000 0.293 20 S C -0.762 173.848 174.600 0.018 0.000 1.089 20 S CA -0.677 57.536 58.200 0.021 0.000 0.945 20 S CB 2.071 65.289 63.200 0.029 0.000 1.077 20 S HN 0.733 nan 8.310 nan 0.000 0.485 21 T N -1.136 113.429 114.554 0.018 0.000 2.909 21 T HA 0.576 4.926 4.350 0.000 0.000 0.299 21 T C -1.118 173.592 174.700 0.016 0.000 1.073 21 T CA -0.677 61.432 62.100 0.016 0.000 0.999 21 T CB 1.770 70.647 68.868 0.014 0.000 1.098 21 T HN 0.718 nan 8.240 nan 0.000 0.477 22 Q N 1.342 121.151 119.800 0.014 0.000 2.571 22 Q HA 0.507 4.847 4.340 0.000 0.000 0.243 22 Q C 0.813 176.820 176.000 0.012 0.000 1.055 22 Q CA 0.386 56.197 55.803 0.014 0.000 0.815 22 Q CB -0.073 28.672 28.738 0.012 0.000 1.151 22 Q HN 1.379 nan 8.270 nan 0.000 0.519 23 G N 3.501 112.309 108.800 0.013 0.000 2.527 23 G HA2 -0.261 3.699 3.960 0.000 0.000 0.268 23 G HA3 -0.261 3.699 3.960 0.000 0.000 0.268 23 G C -1.846 173.061 174.900 0.012 0.000 1.175 23 G CA -0.018 45.089 45.100 0.012 0.000 0.962 23 G HN 0.580 nan 8.290 nan 0.000 0.560 24 P HA 0.293 nan 4.420 nan 0.000 0.249 24 P C 0.392 177.700 177.300 0.012 0.000 1.229 24 P CA 0.337 63.444 63.100 0.012 0.000 0.788 24 P CB 0.209 31.916 31.700 0.011 0.000 1.072 25 I N 0.890 121.467 120.570 0.011 0.000 2.353 25 I HA 0.127 4.298 4.170 0.000 0.000 0.293 25 I C 0.580 176.705 176.117 0.012 0.000 0.992 25 I CA -1.150 60.157 61.300 0.011 0.000 1.268 25 I CB 1.823 39.829 38.000 0.010 0.000 1.387 25 I HN -0.320 nan 8.210 nan 0.000 0.478 26 V N 6.810 126.731 119.914 0.013 0.000 2.421 26 V HA 0.092 4.212 4.120 0.000 0.000 0.271 26 V C 1.341 177.444 176.094 0.013 0.000 1.031 26 V CA 0.158 62.466 62.300 0.013 0.000 1.032 26 V CB 0.618 32.449 31.823 0.014 0.000 1.009 26 V HN 1.002 nan 8.190 nan 0.000 0.477 27 A N 4.056 126.885 122.820 0.015 0.000 1.903 27 A HA 0.057 4.377 4.320 0.000 0.000 0.213 27 A C 0.943 178.538 177.584 0.017 0.000 1.185 27 A CA 0.901 52.947 52.037 0.016 0.000 0.628 27 A CB 0.053 19.063 19.000 0.017 0.000 0.830 27 A HN 0.721 nan 8.150 nan 0.000 0.446 28 D N -1.613 118.798 120.400 0.018 0.000 2.855 28 D HA 0.347 4.987 4.640 0.000 0.000 0.241 28 D C 0.006 176.316 176.300 0.017 0.000 1.277 28 D CA -0.420 53.592 54.000 0.020 0.000 0.918 28 D CB 1.341 42.156 40.800 0.026 0.000 1.462 28 D HN 0.038 nan 8.370 nan 0.000 0.559 29 K N 1.754 122.163 120.400 0.015 0.000 2.459 29 K HA 0.088 4.408 4.320 0.000 0.000 0.193 29 K C 0.478 177.083 176.600 0.008 0.000 1.030 29 K CA 0.260 56.553 56.287 0.011 0.000 1.026 29 K CB 0.172 32.679 32.500 0.012 0.000 0.809 29 K HN 0.320 nan 8.250 nan 0.000 0.504 30 N N 0.766 119.474 118.700 0.014 0.000 2.635 30 N HA 0.041 4.781 4.740 0.000 0.000 0.252 30 N C -0.864 174.662 175.510 0.027 0.000 1.589 30 N CA -0.467 52.591 53.050 0.014 0.000 0.828 30 N CB 0.318 38.812 38.487 0.012 0.000 1.403 30 N HN 0.135 nan 8.380 nan 0.000 0.518 31 C N 0.003 119.321 119.300 0.031 0.000 2.422 31 C HA 0.894 5.354 4.460 0.000 0.000 0.364 31 C C 1.055 176.077 174.990 0.053 0.000 1.251 31 C CA -0.603 58.444 59.018 0.048 0.000 2.441 31 C CB 0.346 28.117 27.740 0.051 0.000 2.393 31 C HN 0.478 nan 8.230 nan 0.000 0.606 32 A N 1.628 124.495 122.820 0.077 0.000 2.260 32 A HA 0.518 4.838 4.320 0.000 0.000 0.308 32 A C 0.713 178.297 177.584 -0.001 0.000 1.254 32 A CA -0.602 51.484 52.037 0.081 0.000 0.874 32 A CB 0.221 19.313 19.000 0.154 0.000 1.153 32 A HN 0.982 nan 8.150 nan 0.000 0.527 33 K N 1.645 122.007 120.400 -0.063 0.000 2.352 33 K HA 0.152 4.472 4.320 0.000 0.000 0.194 33 K C -0.435 175.886 176.600 -0.465 0.000 1.038 33 K CA 0.002 56.175 56.287 -0.190 0.000 1.023 33 K CB 0.057 32.532 32.500 -0.042 0.000 0.840 33 K HN 0.482 nan 8.250 nan 0.000 0.519 34 L N 2.557 123.643 121.223 -0.228 0.000 2.319 34 L HA 0.119 4.459 4.340 0.000 0.000 0.280 34 L C -0.246 176.507 176.870 -0.195 0.000 1.099 34 L CA 0.334 55.127 54.840 -0.078 0.000 0.828 34 L CB 0.244 42.446 42.059 0.239 0.000 1.150 34 L HN 0.128 nan 8.230 nan 0.000 0.442 35 H N 3.418 122.591 119.070 0.171 0.000 2.538 35 H HA 0.347 4.903 4.556 0.000 0.000 0.353 35 H C -0.349 174.801 175.328 -0.297 0.000 1.109 35 H CA -0.740 55.290 56.048 -0.031 0.000 1.192 35 H CB 1.734 31.468 29.762 -0.047 0.000 1.555 35 H HN 0.444 nan 8.280 nan 0.000 0.518 36 R N 3.619 123.727 120.500 -0.653 0.000 2.242 36 R HA 0.188 4.528 4.340 0.000 0.000 0.334 36 R C 0.393 176.302 176.300 -0.652 0.000 1.071 36 R CA -0.119 55.165 56.100 -1.360 0.000 0.922 36 R CB 0.078 29.524 30.300 -1.424 0.000 1.023 36 R HN 0.646 nan 8.270 nan 0.000 0.458 37 I N 1.746 121.998 120.570 -0.532 0.000 2.494 37 I HA -0.058 4.112 4.170 0.000 0.000 0.250 37 I C 0.606 176.569 176.117 -0.256 0.000 1.112 37 I CA 0.679 61.812 61.300 -0.280 0.000 1.438 37 I CB 0.191 38.096 38.000 -0.159 0.000 1.111 37 I HN 0.650 nan 8.210 nan 0.000 0.431 38 S N -1.359 114.163 115.700 -0.297 0.000 2.596 38 S HA 0.373 4.843 4.470 0.000 0.000 0.270 38 S C -2.363 172.115 174.600 -0.204 0.000 1.155 38 S CA -1.111 56.978 58.200 -0.184 0.000 0.827 38 S CB 1.522 64.674 63.200 -0.081 0.000 1.130 38 S HN -0.274 nan 8.310 nan 0.000 0.467 39 P HA -0.134 nan 4.420 nan 0.000 0.220 39 P C 0.404 177.840 177.300 0.226 0.000 1.155 39 P CA 1.738 64.869 63.100 0.052 0.000 0.880 39 P CB 0.013 31.755 31.700 0.069 0.000 0.790 40 K N -1.708 118.792 120.400 0.167 0.000 2.478 40 K HA 0.280 4.600 4.320 0.000 0.000 0.205 40 K C 0.031 176.792 176.600 0.268 0.000 1.033 40 K CA -0.080 56.364 56.287 0.262 0.000 1.091 40 K CB 0.552 33.152 32.500 0.168 0.000 0.844 40 K HN 0.162 nan 8.250 nan 0.000 0.507 41 I N 1.078 121.749 120.570 0.169 0.000 2.448 41 I HA 0.297 4.467 4.170 0.000 0.000 0.281 41 I C -1.249 174.895 176.117 0.045 0.000 1.027 41 I CA -0.795 60.589 61.300 0.140 0.000 1.111 41 I CB 0.857 38.882 38.000 0.042 0.000 1.236 41 I HN -0.040 nan 8.210 nan 0.000 0.452 42 W N 5.406 126.723 121.300 0.028 0.000 2.706 42 W HA 0.634 5.294 4.660 0.000 0.000 0.346 42 W C -0.341 176.203 176.519 0.043 0.000 1.071 42 W CA -0.614 56.743 57.345 0.020 0.000 1.206 42 W CB 1.575 31.035 29.460 -0.000 0.000 1.413 42 W HN 0.312 nan 8.180 nan 0.000 0.542 43 C N 2.458 121.912 119.300 0.256 0.000 2.498 43 C HA 0.898 5.358 4.460 0.000 0.000 0.316 43 C C -0.169 174.937 174.990 0.193 0.000 1.209 43 C CA -0.471 58.667 59.018 0.199 0.000 1.518 43 C CB -0.264 27.568 27.740 0.153 0.000 2.147 43 C HN 0.712 nan 8.230 nan 0.000 0.483 44 A N 3.575 126.483 122.820 0.147 0.000 2.304 44 A HA 0.868 5.188 4.320 0.000 0.000 0.323 44 A C 0.051 177.703 177.584 0.114 0.000 1.195 44 A CA -0.014 52.078 52.037 0.092 0.000 0.826 44 A CB 0.807 19.854 19.000 0.078 0.000 1.184 44 A HN 1.401 nan 8.150 nan 0.000 0.496 45 G N -0.108 108.763 108.800 0.119 0.000 2.519 45 G HA2 0.823 4.783 3.960 0.000 0.000 0.307 45 G HA3 0.823 4.783 3.960 0.000 0.000 0.307 45 G C -0.645 174.333 174.900 0.131 0.000 1.266 45 G CA 0.026 45.221 45.100 0.158 0.000 0.970 45 G HN 1.618 nan 8.290 nan 0.000 0.481 46 A N -0.636 122.269 122.820 0.141 0.000 2.566 46 A HA 1.091 5.411 4.320 0.000 0.000 0.292 46 A C 0.350 178.050 177.584 0.193 0.000 1.112 46 A CA 0.304 52.416 52.037 0.125 0.000 0.707 46 A CB 1.425 20.471 19.000 0.076 0.000 1.302 46 A HN 2.678 nan 8.150 nan 0.000 0.409 47 G N -0.871 108.019 108.800 0.150 0.000 2.378 47 G HA2 0.258 4.218 3.960 0.000 0.000 0.198 47 G HA3 0.258 4.218 3.960 0.000 0.000 0.198 47 G C -0.127 174.849 174.900 0.126 0.000 1.223 47 G CA -0.157 45.066 45.100 0.206 0.000 1.088 47 G HN 1.546 nan 8.290 nan 0.000 0.530 48 T N 2.054 116.676 114.554 0.113 0.000 2.758 48 T HA 0.420 4.770 4.350 0.000 0.000 0.281 48 T C 1.877 176.610 174.700 0.054 0.000 0.963 48 T CA 1.214 63.353 62.100 0.064 0.000 1.201 48 T CB 0.898 69.790 68.868 0.040 0.000 0.906 48 T HN 1.739 nan 8.240 nan 0.000 0.528 49 A N 4.477 127.328 122.820 0.052 0.000 1.884 49 A HA -0.152 4.168 4.320 0.000 0.000 0.219 49 A C 2.591 180.196 177.584 0.036 0.000 1.197 49 A CA 2.124 54.195 52.037 0.057 0.000 0.637 49 A CB -1.163 17.869 19.000 0.052 0.000 0.827 49 A HN 0.948 nan 8.150 nan 0.000 0.450 50 A N -0.579 122.249 122.820 0.013 0.000 1.933 50 A HA -0.189 4.131 4.320 0.000 0.000 0.218 50 A C 1.792 179.357 177.584 -0.033 0.000 1.175 50 A CA 1.980 54.010 52.037 -0.012 0.000 0.628 50 A CB -0.590 18.400 19.000 -0.017 0.000 0.814 50 A HN 0.511 nan 8.150 nan 0.000 0.444 51 D N -0.387 119.996 120.400 -0.028 0.000 2.097 51 D HA -0.118 4.522 4.640 0.000 0.000 0.197 51 D C 2.398 178.671 176.300 -0.046 0.000 0.984 51 D CA 2.179 56.151 54.000 -0.046 0.000 0.826 51 D CB -0.780 39.991 40.800 -0.048 0.000 0.973 51 D HN 0.619 nan 8.370 nan 0.000 0.460 52 T N -0.858 113.687 114.554 -0.015 0.000 2.759 52 T HA -0.200 4.150 4.350 0.000 0.000 0.269 52 T C 1.901 176.504 174.700 -0.162 0.000 1.042 52 T CA 1.573 63.664 62.100 -0.014 0.000 1.140 52 T CB -0.164 68.769 68.868 0.108 0.000 0.864 52 T HN 0.013 nan 8.240 nan 0.000 0.455 53 E N 1.894 121.983 120.200 -0.185 0.000 2.028 53 E HA 0.100 4.450 4.350 0.000 0.000 0.191 53 E C 2.434 178.891 176.600 -0.239 0.000 0.988 53 E CA 1.286 57.485 56.400 -0.335 0.000 0.799 53 E CB -0.889 28.713 29.700 -0.163 0.000 0.755 53 E HN 0.576 nan 8.360 nan 0.000 0.447 54 A N 0.430 123.167 122.820 -0.139 0.000 1.859 54 A HA -0.209 4.111 4.320 0.000 0.000 0.217 54 A C 2.558 180.072 177.584 -0.115 0.000 1.198 54 A CA 1.929 53.900 52.037 -0.109 0.000 0.629 54 A CB -1.295 17.659 19.000 -0.076 0.000 0.830 54 A HN 0.270 nan 8.150 nan 0.000 0.446 55 V N -0.552 119.310 119.914 -0.087 0.000 2.469 55 V HA -0.203 3.917 4.120 0.000 0.000 0.251 55 V C 2.638 178.664 176.094 -0.114 0.000 1.064 55 V CA 2.761 65.023 62.300 -0.064 0.000 1.066 55 V CB -0.699 31.140 31.823 0.026 0.000 0.667 55 V HN 0.680 nan 8.190 nan 0.000 0.461 56 T N -1.048 113.411 114.554 -0.158 0.000 2.812 56 T HA -0.157 4.193 4.350 0.000 0.000 0.264 56 T C 1.803 176.397 174.700 -0.177 0.000 1.042 56 T CA 1.583 63.576 62.100 -0.179 0.000 1.140 56 T CB -0.058 68.624 68.868 -0.311 0.000 0.870 56 T HN 0.563 nan 8.240 nan 0.000 0.445 57 Q N 0.123 119.811 119.800 -0.186 0.000 1.967 57 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 57 Q C 2.378 178.297 176.000 -0.135 0.000 0.985 57 Q CA 1.307 57.019 55.803 -0.152 0.000 0.839 57 Q CB -0.466 28.193 28.738 -0.132 0.000 0.906 57 Q HN 0.306 nan 8.270 nan 0.000 0.423 58 L N 0.861 121.999 121.223 -0.141 0.000 1.991 58 L HA -0.267 4.073 4.340 0.000 0.000 0.221 58 L C 2.121 178.895 176.870 -0.159 0.000 1.079 58 L CA 1.816 56.563 54.840 -0.155 0.000 0.778 58 L CB -0.606 41.325 42.059 -0.212 0.000 0.893 58 L HN 0.206 nan 8.230 nan 0.000 0.437 59 I N -0.041 120.428 120.570 -0.169 0.000 2.361 59 I HA -0.158 4.012 4.170 0.000 0.000 0.251 59 I C 2.451 178.495 176.117 -0.121 0.000 1.133 59 I CA 1.480 62.693 61.300 -0.145 0.000 1.413 59 I CB -1.343 36.582 38.000 -0.126 0.000 1.073 59 I HN 0.373 nan 8.210 nan 0.000 0.424 60 G N -1.176 107.550 108.800 -0.123 0.000 2.422 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 60 G C 1.771 176.613 174.900 -0.097 0.000 1.140 60 G CA 0.971 45.999 45.100 -0.119 0.000 0.775 60 G HN 0.441 nan 8.290 nan 0.000 0.545 61 S N 1.248 116.892 115.700 -0.093 0.000 2.349 61 S HA -0.173 4.297 4.470 0.000 0.000 0.216 61 S C 2.337 176.903 174.600 -0.057 0.000 1.033 61 S CA 1.649 59.807 58.200 -0.071 0.000 1.021 61 S CB -0.500 62.656 63.200 -0.073 0.000 0.968 61 S HN 0.325 nan 8.310 nan 0.000 0.426 62 N N 1.584 120.242 118.700 -0.069 0.000 2.258 62 N HA -0.063 4.677 4.740 0.000 0.000 0.187 62 N C 1.699 177.188 175.510 -0.034 0.000 1.012 62 N CA 1.205 54.221 53.050 -0.057 0.000 0.870 62 N CB -0.511 37.924 38.487 -0.086 0.000 0.977 62 N HN 0.431 nan 8.380 nan 0.000 0.434 63 I N 1.071 121.610 120.570 -0.052 0.000 2.286 63 I HA -0.141 4.029 4.170 0.000 0.000 0.245 63 I C 2.312 178.443 176.117 0.023 0.000 1.104 63 I CA 0.772 62.054 61.300 -0.029 0.000 1.397 63 I CB -0.801 37.161 38.000 -0.063 0.000 1.072 63 I HN 0.261 nan 8.210 nan 0.000 0.417 64 E N 1.206 121.402 120.200 -0.006 0.000 2.085 64 E HA -0.218 4.132 4.350 0.000 0.000 0.194 64 E C 2.416 179.035 176.600 0.031 0.000 0.994 64 E CA 1.133 57.536 56.400 0.004 0.000 0.801 64 E CB 0.026 29.714 29.700 -0.020 0.000 0.743 64 E HN 0.411 nan 8.360 nan 0.000 0.453 65 L N 0.246 121.489 121.223 0.033 0.000 2.083 65 L HA -0.202 4.138 4.340 0.000 0.000 0.209 65 L C 2.848 179.767 176.870 0.082 0.000 1.083 65 L CA 1.331 56.200 54.840 0.048 0.000 0.752 65 L CB -0.808 41.267 42.059 0.027 0.000 0.899 65 L HN 0.380 nan 8.230 nan 0.000 0.433 66 H N -0.546 118.510 119.070 -0.023 0.000 2.326 66 H HA -0.169 4.387 4.556 0.000 0.000 0.301 66 H C 2.506 177.853 175.328 0.031 0.000 1.081 66 H CA 1.803 57.833 56.048 -0.030 0.000 1.334 66 H CB 0.328 30.055 29.762 -0.058 0.000 1.385 66 H HN 0.224 nan 8.280 nan 0.000 0.504 67 S N 0.086 115.856 115.700 0.118 0.000 2.359 67 S HA -0.154 4.316 4.470 0.000 0.000 0.222 67 S C 2.310 176.924 174.600 0.024 0.000 1.038 67 S CA 1.403 59.640 58.200 0.061 0.000 1.051 67 S CB -0.423 62.813 63.200 0.061 0.000 0.944 67 S HN 0.273 nan 8.310 nan 0.000 0.433 68 L N 0.533 121.779 121.223 0.039 0.000 2.013 68 L HA -0.082 4.258 4.340 0.000 0.000 0.212 68 L C 2.238 179.138 176.870 0.051 0.000 1.073 68 L CA 2.021 56.882 54.840 0.036 0.000 0.753 68 L CB -1.499 40.584 42.059 0.040 0.000 0.890 68 L HN 0.559 nan 8.230 nan 0.000 0.432 69 Y N 0.083 120.329 120.300 -0.091 0.000 2.352 69 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 69 Y C 2.405 178.219 175.900 -0.142 0.000 1.136 69 Y CA 1.711 59.745 58.100 -0.110 0.000 1.227 69 Y CB -0.112 38.274 38.460 -0.123 0.000 0.991 69 Y HN 0.377 nan 8.280 nan 0.000 0.545 70 T N -4.602 109.984 114.554 0.054 0.000 3.069 70 T HA 0.160 4.510 4.350 0.000 0.000 0.252 70 T C 0.843 175.528 174.700 -0.026 0.000 1.053 70 T CA 0.438 62.529 62.100 -0.016 0.000 0.964 70 T CB -0.389 68.389 68.868 -0.150 0.000 1.005 70 T HN 0.165 nan 8.240 nan 0.000 0.532 71 S N 0.835 116.523 115.700 -0.020 0.000 3.587 71 S HA -0.165 4.305 4.470 0.000 0.000 0.337 71 S C 0.120 174.718 174.600 -0.002 0.000 1.119 71 S CA 0.569 58.760 58.200 -0.015 0.000 0.976 71 S CB -1.379 61.805 63.200 -0.026 0.000 0.922 71 S HN 0.770 nan 8.310 nan 0.000 0.503 72 R N 0.391 120.894 120.500 0.005 0.000 2.795 72 R HA 0.378 4.718 4.340 0.000 0.000 0.275 72 R C -0.479 175.845 176.300 0.040 0.000 0.981 72 R CA -0.962 55.151 56.100 0.022 0.000 0.917 72 R CB 1.084 31.400 30.300 0.026 0.000 1.202 72 R HN 0.186 nan 8.270 nan 0.000 0.469 73 E N 2.660 122.885 120.200 0.042 0.000 2.392 73 E HA 0.090 4.440 4.350 0.000 0.000 0.264 73 E C -2.111 174.526 176.600 0.061 0.000 1.024 73 E CA -1.356 55.073 56.400 0.048 0.000 0.903 73 E CB 0.464 30.192 29.700 0.047 0.000 0.963 73 E HN 0.236 nan 8.360 nan 0.000 0.432 74 P HA 0.116 nan 4.420 nan 0.000 0.272 74 P C -0.578 176.745 177.300 0.037 0.000 1.223 74 P CA 0.097 63.232 63.100 0.059 0.000 0.784 74 P CB 0.634 32.353 31.700 0.032 0.000 0.923 75 R N 1.037 121.544 120.500 0.012 0.000 2.637 75 R HA 0.305 4.645 4.340 0.000 0.000 0.291 75 R C 1.061 177.335 176.300 -0.044 0.000 0.963 75 R CA -0.886 55.203 56.100 -0.019 0.000 0.901 75 R CB 1.249 31.526 30.300 -0.039 0.000 1.160 75 R HN 0.136 nan 8.270 nan 0.000 0.457 76 V N 2.131 122.021 119.914 -0.038 0.000 2.324 76 V HA -0.249 3.871 4.120 0.000 0.000 0.250 76 V C 2.249 178.340 176.094 -0.006 0.000 1.060 76 V CA 2.253 64.574 62.300 0.035 0.000 1.042 76 V CB -0.602 31.315 31.823 0.157 0.000 0.650 76 V HN 0.790 nan 8.190 nan 0.000 0.450 77 V N -2.149 117.701 119.914 -0.107 0.000 2.867 77 V HA -0.136 3.984 4.120 0.000 0.000 0.260 77 V C 2.068 178.056 176.094 -0.177 0.000 1.099 77 V CA 2.112 64.295 62.300 -0.195 0.000 1.122 77 V CB -0.627 31.074 31.823 -0.202 0.000 0.708 77 V HN 0.485 nan 8.190 nan 0.000 0.490 78 S N 0.882 116.496 115.700 -0.144 0.000 2.388 78 S HA 0.225 4.695 4.470 0.000 0.000 0.223 78 S C 2.279 176.785 174.600 -0.157 0.000 1.034 78 S CA 1.137 59.233 58.200 -0.175 0.000 0.963 78 S CB -0.250 62.818 63.200 -0.221 0.000 0.827 78 S HN 0.864 nan 8.310 nan 0.000 0.481 79 A N 1.963 124.716 122.820 -0.112 0.000 1.858 79 A HA -0.070 4.250 4.320 0.000 0.000 0.216 79 A C 2.131 179.667 177.584 -0.080 0.000 1.190 79 A CA 1.536 53.524 52.037 -0.082 0.000 0.617 79 A CB -0.970 18.009 19.000 -0.034 0.000 0.827 79 A HN 0.402 nan 8.150 nan 0.000 0.443 80 L N -0.508 120.659 121.223 -0.092 0.000 1.978 80 L HA -0.284 4.056 4.340 0.000 0.000 0.218 80 L C 2.586 179.370 176.870 -0.143 0.000 1.075 80 L CA 2.912 57.668 54.840 -0.140 0.000 0.767 80 L CB -0.725 41.128 42.059 -0.344 0.000 0.890 80 L HN 0.504 nan 8.230 nan 0.000 0.434 81 Q N -1.009 118.690 119.800 -0.168 0.000 2.096 81 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 81 Q C 2.131 178.074 176.000 -0.095 0.000 0.982 81 Q CA 2.470 58.189 55.803 -0.141 0.000 0.850 81 Q CB -0.221 28.427 28.738 -0.150 0.000 0.901 81 Q HN 0.598 nan 8.270 nan 0.000 0.422 82 M N -0.849 118.693 119.600 -0.097 0.000 2.099 82 M HA -0.154 4.326 4.480 0.000 0.000 0.262 82 M C 2.015 178.307 176.300 -0.014 0.000 1.067 82 M CA 1.235 56.492 55.300 -0.072 0.000 1.124 82 M CB -0.307 32.228 32.600 -0.108 0.000 1.353 82 M HN 0.248 nan 8.290 nan 0.000 0.410 83 L N 0.420 121.632 121.223 -0.019 0.000 1.970 83 L HA -0.259 4.081 4.340 0.000 0.000 0.212 83 L C 2.617 179.524 176.870 0.062 0.000 1.071 83 L CA 1.776 56.633 54.840 0.027 0.000 0.751 83 L CB -0.858 41.204 42.059 0.004 0.000 0.889 83 L HN 0.312 nan 8.230 nan 0.000 0.432 84 K N 0.346 120.758 120.400 0.019 0.000 2.044 84 K HA -0.278 4.042 4.320 0.000 0.000 0.210 84 K C 1.988 178.636 176.600 0.080 0.000 1.049 84 K CA 2.056 58.364 56.287 0.035 0.000 0.927 84 K CB -0.261 32.227 32.500 -0.020 0.000 0.713 84 K HN 0.344 nan 8.250 nan 0.000 0.443 85 Q N -1.076 118.753 119.800 0.049 0.000 2.297 85 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 85 Q C 1.931 178.012 176.000 0.135 0.000 0.962 85 Q CA 1.340 57.185 55.803 0.069 0.000 0.879 85 Q CB -0.096 28.643 28.738 0.003 0.000 0.947 85 Q HN 0.547 nan 8.270 nan 0.000 0.462 86 H N 0.765 119.862 119.070 0.045 0.000 2.317 86 H HA 0.002 4.558 4.556 0.000 0.000 0.304 86 H C 1.788 177.195 175.328 0.131 0.000 1.067 86 H CA 1.324 57.416 56.048 0.075 0.000 1.352 86 H CB -0.130 29.674 29.762 0.070 0.000 1.398 86 H HN 0.076 nan 8.280 nan 0.000 0.510 87 L N -0.763 120.513 121.223 0.089 0.000 1.990 87 L HA -0.200 4.140 4.340 0.000 0.000 0.213 87 L C 2.347 179.205 176.870 -0.020 0.000 1.072 87 L CA 1.729 56.569 54.840 0.000 0.000 0.755 87 L CB -0.670 41.388 42.059 -0.002 0.000 0.889 87 L HN 0.276 nan 8.230 nan 0.000 0.432 88 F N 0.989 120.900 119.950 -0.064 0.000 2.126 88 F HA -0.285 4.242 4.527 0.000 0.000 0.299 88 F C 2.666 178.402 175.800 -0.106 0.000 1.096 88 F CA 1.892 59.854 58.000 -0.064 0.000 1.255 88 F CB -0.139 38.836 39.000 -0.042 0.000 0.997 88 F HN -0.092 nan 8.300 nan 0.000 0.479 89 K N -0.813 119.587 120.400 -0.000 0.000 2.103 89 K HA -0.242 4.078 4.320 0.000 0.000 0.207 89 K C 1.422 177.760 176.600 -0.437 0.000 1.048 89 K CA 1.663 57.828 56.287 -0.202 0.000 0.930 89 K CB -0.469 31.861 32.500 -0.284 0.000 0.716 89 K HN 0.355 nan 8.250 nan 0.000 0.444 90 Y N 2.040 122.199 120.300 -0.234 0.000 2.477 90 Y HA 0.054 4.604 4.550 0.000 0.000 0.303 90 Y C 0.345 176.115 175.900 -0.216 0.000 1.202 90 Y CA -0.061 57.917 58.100 -0.202 0.000 1.282 90 Y CB -0.211 38.104 38.460 -0.241 0.000 1.071 90 Y HN 0.111 nan 8.280 nan 0.000 0.510 94 H N 0.445 119.392 119.070 -0.205 0.000 2.495 94 H HA 0.207 4.763 4.556 0.000 0.000 0.287 94 H C 0.899 176.128 175.328 -0.165 0.000 1.033 94 H CA 0.512 56.479 56.048 -0.134 0.000 1.307 94 H CB 0.636 30.349 29.762 -0.082 0.000 1.401 94 H HN 0.267 nan 8.280 nan 0.000 0.555 95 I N 2.009 122.506 120.570 -0.123 0.000 2.269 95 I HA 0.070 4.240 4.170 0.000 0.000 0.293 95 I C 0.881 176.899 176.117 -0.165 0.000 1.106 95 I CA -0.358 60.844 61.300 -0.164 0.000 1.248 95 I CB 0.974 38.844 38.000 -0.215 0.000 1.444 95 I HN 0.044 nan 8.210 nan 0.000 0.497 96 G N 5.938 114.679 108.800 -0.098 0.000 2.991 96 G HA2 0.297 4.257 3.960 0.000 0.000 0.262 96 G HA3 0.297 4.257 3.960 0.000 0.000 0.262 96 G C 0.386 175.241 174.900 -0.075 0.000 0.765 96 G CA -0.174 44.892 45.100 -0.057 0.000 2.051 96 G HN 0.672 nan 8.290 nan 0.000 0.602 97 A N 1.161 123.832 122.820 -0.248 0.000 2.318 97 A HA 0.777 5.097 4.320 0.000 0.000 0.324 97 A C -1.313 176.029 177.584 -0.404 0.000 1.170 97 A CA -0.700 51.235 52.037 -0.169 0.000 0.810 97 A CB 1.101 20.044 19.000 -0.095 0.000 1.198 97 A HN 0.419 nan 8.150 nan 0.000 0.484 98 Y N 1.943 122.227 120.300 -0.026 0.000 2.338 98 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 98 Y C -0.391 175.470 175.900 -0.064 0.000 0.968 98 Y CA -0.437 57.605 58.100 -0.097 0.000 1.123 98 Y CB 1.817 40.202 38.460 -0.126 0.000 1.165 98 Y HN 0.584 nan 8.280 nan 0.000 0.452 99 L N 4.010 125.242 121.223 0.015 0.000 2.371 99 L HA 0.660 5.000 4.340 0.000 0.000 0.262 99 L C -0.844 176.059 176.870 0.055 0.000 1.006 99 L CA -0.852 54.021 54.840 0.056 0.000 0.818 99 L CB 2.621 44.719 42.059 0.065 0.000 1.354 99 L HN 0.485 nan 8.230 nan 0.000 0.415 100 I N 2.476 123.094 120.570 0.081 0.000 2.390 100 I HA 0.352 4.522 4.170 0.000 0.000 0.283 100 I C -0.819 175.369 176.117 0.118 0.000 1.016 100 I CA -0.620 60.733 61.300 0.089 0.000 1.151 100 I CB 1.873 39.917 38.000 0.074 0.000 1.293 100 I HN 0.286 nan 8.210 nan 0.000 0.458 101 V N 7.026 127.026 119.914 0.143 0.000 2.398 101 V HA 0.890 5.010 4.120 0.000 0.000 0.286 101 V C -0.125 176.067 176.094 0.162 0.000 1.026 101 V CA 0.049 62.447 62.300 0.163 0.000 0.868 101 V CB 1.374 33.297 31.823 0.166 0.000 0.982 101 V HN 0.801 nan 8.190 nan 0.000 0.443 102 A N 4.552 127.463 122.820 0.152 0.000 2.564 102 A HA 1.087 5.407 4.320 0.000 0.000 0.288 102 A C -0.090 177.594 177.584 0.166 0.000 1.164 102 A CA -0.240 51.864 52.037 0.111 0.000 0.712 102 A CB 1.913 20.958 19.000 0.076 0.000 1.303 102 A HN 2.199 nan 8.150 nan 0.000 0.418 103 G N -1.542 107.343 108.800 0.142 0.000 2.347 103 G HA2 0.619 4.579 3.960 0.000 0.000 0.303 103 G HA3 0.619 4.579 3.960 0.000 0.000 0.303 103 G C -1.037 173.951 174.900 0.146 0.000 1.481 103 G CA 0.122 45.328 45.100 0.175 0.000 0.914 103 G HN 1.924 nan 8.290 nan 0.000 0.638 104 V N -1.261 118.733 119.914 0.133 0.000 2.850 104 V HA 0.752 4.872 4.120 0.000 0.000 0.315 104 V C -1.561 174.606 176.094 0.121 0.000 1.064 104 V CA -1.911 60.455 62.300 0.110 0.000 0.979 104 V CB 1.772 33.630 31.823 0.059 0.000 1.039 104 V HN 0.487 nan 8.190 nan 0.000 0.452 105 P HA -0.038 nan 4.420 nan 0.000 0.225 105 P C 1.247 178.595 177.300 0.080 0.000 1.148 105 P CA 1.562 64.702 63.100 0.066 0.000 0.779 105 P CB 0.042 31.774 31.700 0.054 0.000 0.780 106 T N -5.437 109.191 114.554 0.124 0.000 3.086 106 T HA 0.515 4.865 4.350 0.000 0.000 0.250 106 T C 0.935 175.735 174.700 0.166 0.000 1.074 106 T CA 0.227 62.420 62.100 0.155 0.000 0.988 106 T CB 0.188 69.168 68.868 0.186 0.000 0.988 106 T HN 0.245 nan 8.240 nan 0.000 0.530 107 G N 1.533 110.413 108.800 0.133 0.000 2.280 107 G HA2 0.263 4.223 3.960 0.000 0.000 0.277 107 G HA3 0.263 4.223 3.960 0.000 0.000 0.277 107 G C -0.861 173.978 174.900 -0.102 0.000 1.288 107 G CA -0.470 44.615 45.100 -0.024 0.000 1.075 107 G HN 0.981 nan 8.290 nan 0.000 0.480 108 S N -0.060 115.441 115.700 -0.333 0.000 2.525 108 S HA 0.853 5.323 4.470 0.000 0.000 0.290 108 S C -0.603 173.570 174.600 -0.712 0.000 1.152 108 S CA -0.636 57.365 58.200 -0.332 0.000 1.072 108 S CB 1.670 64.692 63.200 -0.297 0.000 1.027 108 S HN 0.875 nan 8.310 nan 0.000 0.500 109 H N 0.778 119.730 119.070 -0.198 0.000 2.851 109 H HA 0.625 5.181 4.556 0.000 0.000 0.372 109 H C -1.601 173.409 175.328 -0.531 0.000 1.158 109 H CA -0.784 55.016 56.048 -0.413 0.000 1.159 109 H CB 1.930 31.498 29.762 -0.322 0.000 1.757 109 H HN 0.520 nan 8.280 nan 0.000 0.546 110 L N 3.077 123.847 121.223 -0.755 0.000 2.482 110 L HA 0.460 4.800 4.340 0.000 0.000 0.269 110 L C -1.910 174.549 176.870 -0.685 0.000 0.967 110 L CA -0.321 54.207 54.840 -0.520 0.000 0.851 110 L CB 0.731 42.614 42.059 -0.292 0.000 1.242 110 L HN 0.379 nan 8.230 nan 0.000 0.404 111 F N 1.328 121.291 119.950 0.022 0.000 2.664 111 F HA 0.842 5.369 4.527 0.000 0.000 0.329 111 F C 0.101 175.914 175.800 0.021 0.000 1.090 111 F CA -0.617 57.391 58.000 0.013 0.000 0.978 111 F CB 2.272 41.282 39.000 0.018 0.000 1.378 111 F HN 0.428 nan 8.300 nan 0.000 0.495 112 S N 0.899 116.750 115.700 0.251 0.000 2.541 112 S HA 0.883 5.353 4.470 0.000 0.000 0.280 112 S C -1.341 173.347 174.600 0.146 0.000 1.112 112 S CA -0.665 57.623 58.200 0.147 0.000 0.925 112 S CB 1.457 64.728 63.200 0.118 0.000 1.067 112 S HN 0.527 nan 8.310 nan 0.000 0.479 113 I N 2.919 123.528 120.570 0.066 0.000 2.545 113 I HA 0.444 4.614 4.170 0.000 0.000 0.292 113 I C -0.280 175.811 176.117 -0.043 0.000 1.040 113 I CA -0.720 60.621 61.300 0.068 0.000 1.068 113 I CB 1.968 39.989 38.000 0.035 0.000 1.251 113 I HN 0.663 nan 8.210 nan 0.000 0.424 114 H N 3.272 122.365 119.070 0.038 0.000 2.533 114 H HA 0.304 4.860 4.556 0.000 0.000 0.343 114 H C 0.720 175.914 175.328 -0.223 0.000 1.160 114 H CA -0.485 55.553 56.048 -0.015 0.000 1.218 114 H CB 2.350 32.216 29.762 0.174 0.000 1.566 114 H HN 0.805 nan 8.280 nan 0.000 0.522 115 A N 1.713 124.181 122.820 -0.587 0.000 2.148 115 A HA -0.222 4.098 4.320 0.000 0.000 0.222 115 A C 1.416 178.802 177.584 -0.329 0.000 1.161 115 A CA 1.527 53.242 52.037 -0.537 0.000 0.662 115 A CB -0.598 17.940 19.000 -0.770 0.000 0.799 115 A HN 0.706 nan 8.150 nan 0.000 0.466 116 H N -1.865 117.153 119.070 -0.087 0.000 2.553 116 H HA 0.242 4.798 4.556 0.000 0.000 0.265 116 H C 1.488 176.846 175.328 0.049 0.000 0.964 116 H CA 0.773 56.783 56.048 -0.062 0.000 1.156 116 H CB 0.322 30.065 29.762 -0.031 0.000 1.411 116 H HN 0.664 nan 8.280 nan 0.000 0.558 117 G N 1.824 110.724 108.800 0.167 0.000 2.167 117 G HA2 -0.247 3.713 3.960 0.000 0.000 0.194 117 G HA3 -0.247 3.713 3.960 0.000 0.000 0.194 117 G C 0.057 175.075 174.900 0.196 0.000 1.027 117 G CA 0.339 45.567 45.100 0.213 0.000 0.717 117 G HN 0.478 nan 8.290 nan 0.000 0.501 118 S N -0.388 115.420 115.700 0.179 0.000 2.509 118 S HA 0.891 5.361 4.470 0.000 0.000 0.297 118 S C 0.059 174.742 174.600 0.138 0.000 1.118 118 S CA 0.418 58.692 58.200 0.124 0.000 1.074 118 S CB 2.560 65.812 63.200 0.087 0.000 1.038 118 S HN 1.425 nan 8.310 nan 0.000 0.498 119 T N -0.249 114.352 114.554 0.078 0.000 2.924 119 T HA 0.733 5.083 4.350 0.000 0.000 0.291 119 T C -1.360 173.396 174.700 0.093 0.000 1.045 119 T CA -0.742 61.407 62.100 0.082 0.000 1.015 119 T CB 1.685 70.535 68.868 -0.030 0.000 1.103 119 T HN 0.631 nan 8.240 nan 0.000 0.496 120 D N -0.194 120.292 120.400 0.143 0.000 2.596 120 D HA 0.574 5.214 4.640 0.000 0.000 0.234 120 D C -1.400 175.027 176.300 0.211 0.000 1.181 120 D CA -0.348 53.731 54.000 0.133 0.000 0.856 120 D CB 2.877 43.748 40.800 0.119 0.000 1.498 120 D HN 0.570 nan 8.370 nan 0.000 0.446 121 V N -0.128 119.883 119.914 0.162 0.000 2.876 121 V HA 0.979 5.100 4.120 0.000 0.000 0.312 121 V C -0.569 175.499 176.094 -0.044 0.000 1.085 121 V CA 0.056 62.449 62.300 0.155 0.000 0.945 121 V CB 1.591 33.573 31.823 0.265 0.000 1.017 121 V HN 0.712 nan 8.190 nan 0.000 0.428 122 G N 3.558 112.246 108.800 -0.186 0.000 2.495 122 G HA2 0.346 4.306 3.960 0.000 0.000 0.294 122 G HA3 0.346 4.306 3.960 0.000 0.000 0.294 122 G C -1.119 173.568 174.900 -0.355 0.000 1.397 122 G CA -0.138 44.813 45.100 -0.249 0.000 0.790 122 G HN 0.692 nan 8.290 nan 0.000 0.486 123 Y N -0.401 119.781 120.300 -0.196 0.000 2.517 123 Y HA 0.283 4.833 4.550 0.000 0.000 0.281 123 Y C 0.542 176.470 175.900 0.047 0.000 1.125 123 Y CA 0.910 58.991 58.100 -0.033 0.000 1.283 123 Y CB 0.229 38.689 38.460 -0.001 0.000 1.042 123 Y HN 0.544 nan 8.280 nan 0.000 0.547 124 Y N -2.273 117.895 120.300 -0.219 0.000 2.474 124 Y HA 0.681 5.231 4.550 0.000 0.000 0.326 124 Y C -1.826 174.003 175.900 -0.117 0.000 1.160 124 Y CA -2.522 55.480 58.100 -0.162 0.000 1.056 124 Y CB 0.386 38.653 38.460 -0.322 0.000 1.330 124 Y HN -0.230 nan 8.280 nan 0.000 0.447 125 L N 2.998 124.200 121.223 -0.035 0.000 2.403 125 L HA 0.937 5.277 4.340 0.000 0.000 0.253 125 L C -0.739 176.148 176.870 0.028 0.000 1.045 125 L CA -1.089 53.708 54.840 -0.072 0.000 0.845 125 L CB 2.792 44.821 42.059 -0.049 0.000 1.447 125 L HN 0.937 nan 8.230 nan 0.000 0.411 126 S N 0.525 116.240 115.700 0.025 0.000 2.547 126 S HA 0.851 5.321 4.470 0.000 0.000 0.270 126 S C -1.450 173.170 174.600 0.032 0.000 1.150 126 S CA -0.779 57.447 58.200 0.043 0.000 0.850 126 S CB 1.981 65.215 63.200 0.057 0.000 1.118 126 S HN 0.546 nan 8.310 nan 0.000 0.461 127 L N 0.748 121.985 121.223 0.023 0.000 2.491 127 L HA 0.888 5.228 4.340 0.000 0.000 0.254 127 L C 0.392 177.253 176.870 -0.014 0.000 1.048 127 L CA -0.141 54.700 54.840 0.002 0.000 0.855 127 L CB 2.009 44.060 42.059 -0.014 0.000 1.466 127 L HN 1.478 nan 8.230 nan 0.000 0.409 128 G N 0.163 108.928 108.800 -0.057 0.000 2.603 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 128 G C 0.462 175.329 174.900 -0.055 0.000 1.286 128 G CA -0.030 45.032 45.100 -0.063 0.000 0.871 128 G HN 0.911 nan 8.290 nan 0.000 0.568 129 S N -1.050 114.621 115.700 -0.048 0.000 2.387 129 S HA 0.023 4.493 4.470 0.000 0.000 0.230 129 S C 2.347 176.938 174.600 -0.015 0.000 1.035 129 S CA 2.195 60.375 58.200 -0.033 0.000 1.014 129 S CB -0.371 62.815 63.200 -0.023 0.000 0.836 129 S HN 2.212 nan 8.310 nan 0.000 0.466 130 G N 0.557 109.351 108.800 -0.011 0.000 3.026 130 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 130 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 130 G C 1.163 176.068 174.900 0.009 0.000 1.169 130 G CA 0.422 45.522 45.100 -0.000 0.000 0.788 130 G HN 0.539 nan 8.290 nan 0.000 0.533 131 S N 0.063 115.766 115.700 0.004 0.000 2.387 131 S HA -0.138 4.332 4.470 0.000 0.000 0.230 131 S C 2.295 176.912 174.600 0.028 0.000 1.035 131 S CA 1.194 59.403 58.200 0.016 0.000 1.014 131 S CB -0.097 63.108 63.200 0.008 0.000 0.836 131 S HN 0.245 nan 8.310 nan 0.000 0.466 132 L N 1.083 122.321 121.223 0.024 0.000 2.131 132 L HA 0.219 4.559 4.340 0.000 0.000 0.206 132 L C 2.735 179.629 176.870 0.040 0.000 1.087 132 L CA 1.375 56.234 54.840 0.031 0.000 0.767 132 L CB -0.866 41.208 42.059 0.024 0.000 0.917 132 L HN 0.343 nan 8.230 nan 0.000 0.441 133 A N -0.336 122.508 122.820 0.041 0.000 1.898 133 A HA -0.070 4.250 4.320 0.000 0.000 0.216 133 A C 2.505 180.125 177.584 0.061 0.000 1.181 133 A CA 1.606 53.675 52.037 0.053 0.000 0.620 133 A CB -0.857 18.176 19.000 0.055 0.000 0.819 133 A HN 0.344 nan 8.150 nan 0.000 0.442 134 A N -0.856 121.998 122.820 0.056 0.000 1.845 134 A HA -0.115 4.205 4.320 0.000 0.000 0.215 134 A C 2.174 179.814 177.584 0.093 0.000 1.195 134 A CA 2.308 54.388 52.037 0.072 0.000 0.616 134 A CB -0.609 18.429 19.000 0.063 0.000 0.832 134 A HN 0.519 nan 8.150 nan 0.000 0.443 135 M N 0.479 120.132 119.600 0.088 0.000 2.144 135 M HA -0.157 4.323 4.480 0.000 0.000 0.260 135 M C 2.080 178.443 176.300 0.105 0.000 1.067 135 M CA 1.711 57.077 55.300 0.111 0.000 1.095 135 M CB -0.771 31.877 32.600 0.079 0.000 1.365 135 M HN 0.423 nan 8.290 nan 0.000 0.406 136 A N -1.211 121.651 122.820 0.071 0.000 1.877 136 A HA -0.106 4.214 4.320 0.000 0.000 0.216 136 A C 2.198 179.800 177.584 0.030 0.000 1.186 136 A CA 2.031 54.096 52.037 0.047 0.000 0.620 136 A CB -1.220 17.802 19.000 0.038 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.443 137 V N 0.252 120.199 119.914 0.055 0.000 2.295 137 V HA -0.272 3.848 4.120 0.000 0.000 0.246 137 V C 2.597 178.728 176.094 0.063 0.000 1.049 137 V CA 2.006 64.343 62.300 0.062 0.000 1.024 137 V CB -0.842 31.062 31.823 0.136 0.000 0.648 137 V HN 0.571 nan 8.190 nan 0.000 0.447 138 L N -0.352 120.936 121.223 0.109 0.000 1.989 138 L HA -0.187 4.153 4.340 0.000 0.000 0.211 138 L C 2.692 179.560 176.870 -0.003 0.000 1.071 138 L CA 1.637 56.534 54.840 0.096 0.000 0.749 138 L CB -0.783 41.414 42.059 0.229 0.000 0.890 138 L HN 0.343 nan 8.230 nan 0.000 0.431 139 E N -0.182 120.063 120.200 0.075 0.000 2.265 139 E HA -0.139 4.211 4.350 0.000 0.000 0.196 139 E C 2.261 178.856 176.600 -0.009 0.000 0.996 139 E CA 1.176 57.617 56.400 0.068 0.000 0.832 139 E CB 0.001 29.767 29.700 0.110 0.000 0.756 139 E HN 0.461 nan 8.360 nan 0.000 0.491 140 S N -0.254 115.388 115.700 -0.095 0.000 2.421 140 S HA -0.012 4.458 4.470 0.000 0.000 0.224 140 S C 1.450 175.869 174.600 -0.301 0.000 1.035 140 S CA 0.447 58.493 58.200 -0.257 0.000 0.953 140 S CB 0.083 63.005 63.200 -0.463 0.000 0.810 140 S HN 0.341 nan 8.310 nan 0.000 0.497 141 H N -2.061 117.031 119.070 0.036 0.000 2.874 141 H HA 0.232 4.788 4.556 0.000 0.000 0.264 141 H C 0.038 175.370 175.328 0.008 0.000 1.007 141 H CA -0.706 55.353 56.048 0.018 0.000 1.207 141 H CB -0.105 29.668 29.762 0.018 0.000 1.487 141 H HN 0.367 nan 8.280 nan 0.000 0.505 142 W N 4.000 125.233 121.300 -0.112 0.000 2.112 142 W HA 0.258 4.918 4.660 0.000 0.000 0.349 142 W C 0.141 176.569 176.519 -0.152 0.000 1.289 142 W CA 0.385 57.596 57.345 -0.223 0.000 1.256 142 W CB 0.584 29.665 29.460 -0.633 0.000 1.148 142 W HN 0.045 nan 8.180 nan 0.000 0.590 143 K N 2.695 122.508 120.400 -0.979 0.000 2.607 143 K HA 0.334 4.654 4.320 0.000 0.000 0.287 143 K C -1.501 174.127 176.600 -1.619 0.000 0.996 143 K CA -1.141 54.610 56.287 -0.892 0.000 0.876 143 K CB 1.447 33.691 32.500 -0.426 0.000 1.496 143 K HN 0.556 nan 8.250 nan 0.000 0.415 144 Q N 0.485 119.668 119.800 -1.028 0.000 2.260 144 Q HA 0.158 4.498 4.340 0.000 0.000 0.238 144 Q C -0.878 174.879 176.000 -0.404 0.000 0.948 144 Q CA 0.271 55.628 55.803 -0.744 0.000 0.895 144 Q CB 0.644 29.165 28.738 -0.361 0.000 1.218 144 Q HN 0.645 nan 8.270 nan 0.000 0.470 145 D N 1.225 121.489 120.400 -0.226 0.000 2.737 145 D HA -0.176 4.464 4.640 0.000 0.000 0.243 145 D C -1.184 175.050 176.300 -0.109 0.000 1.109 145 D CA 0.672 54.606 54.000 -0.109 0.000 0.702 145 D CB -1.320 39.424 40.800 -0.092 0.000 1.068 145 D HN 0.418 nan 8.370 nan 0.000 0.432 146 L N 0.393 121.558 121.223 -0.096 0.000 2.375 146 L HA 0.365 4.705 4.340 0.000 0.000 0.271 146 L C 1.670 178.570 176.870 0.049 0.000 1.107 146 L CA -0.269 54.528 54.840 -0.072 0.000 0.806 146 L CB 1.151 43.157 42.059 -0.089 0.000 1.146 146 L HN 0.126 nan 8.230 nan 0.000 0.447 147 T N -1.955 112.593 114.554 -0.010 0.000 2.874 147 T HA 0.164 4.514 4.350 0.000 0.000 0.281 147 T C 0.956 175.564 174.700 -0.153 0.000 0.994 147 T CA -0.742 61.358 62.100 0.001 0.000 1.015 147 T CB 1.311 70.158 68.868 -0.035 0.000 1.028 147 T HN 0.673 nan 8.240 nan 0.000 0.523 148 K N 0.330 120.570 120.400 -0.267 0.000 2.113 148 K HA -0.240 4.080 4.320 0.000 0.000 0.208 148 K C 1.790 178.126 176.600 -0.439 0.000 1.047 148 K CA 2.026 57.879 56.287 -0.722 0.000 0.928 148 K CB -0.207 32.035 32.500 -0.430 0.000 0.716 148 K HN 0.688 nan 8.250 nan 0.000 0.446 149 E N 0.772 120.835 120.200 -0.229 0.000 2.047 149 E HA -0.149 4.201 4.350 0.000 0.000 0.191 149 E C 1.867 178.391 176.600 -0.126 0.000 0.987 149 E CA 1.624 57.935 56.400 -0.147 0.000 0.799 149 E CB -0.008 29.640 29.700 -0.088 0.000 0.752 149 E HN 0.418 nan 8.360 nan 0.000 0.449 150 E N 0.163 120.290 120.200 -0.121 0.000 2.106 150 E HA -0.129 4.221 4.350 0.000 0.000 0.192 150 E C 2.012 178.560 176.600 -0.087 0.000 0.984 150 E CA 0.873 57.217 56.400 -0.094 0.000 0.806 150 E CB -0.139 29.505 29.700 -0.093 0.000 0.750 150 E HN 0.256 nan 8.360 nan 0.000 0.458 151 A N 1.347 124.087 122.820 -0.134 0.000 1.898 151 A HA -0.153 4.167 4.320 0.000 0.000 0.216 151 A C 2.182 179.716 177.584 -0.083 0.000 1.181 151 A CA 0.948 52.932 52.037 -0.087 0.000 0.620 151 A CB -0.545 18.354 19.000 -0.168 0.000 0.819 151 A HN 0.126 nan 8.150 nan 0.000 0.442 152 I N -0.760 119.712 120.570 -0.164 0.000 2.208 152 I HA -0.259 3.911 4.170 0.000 0.000 0.245 152 I C 2.631 178.762 176.117 0.022 0.000 1.097 152 I CA 1.330 62.565 61.300 -0.109 0.000 1.363 152 I CB -0.267 37.630 38.000 -0.171 0.000 1.051 152 I HN 0.241 nan 8.210 nan 0.000 0.413 153 K N 0.703 121.113 120.400 0.017 0.000 1.973 153 K HA -0.196 4.124 4.320 0.000 0.000 0.212 153 K C 2.156 178.783 176.600 0.045 0.000 1.047 153 K CA 1.428 57.739 56.287 0.039 0.000 0.937 153 K CB -0.775 31.721 32.500 -0.007 0.000 0.721 153 K HN 0.104 nan 8.250 nan 0.000 0.440 154 L N 1.232 122.476 121.223 0.036 0.000 2.034 154 L HA -0.251 4.089 4.340 0.000 0.000 0.217 154 L C 2.193 179.128 176.870 0.109 0.000 1.077 154 L CA 2.444 57.334 54.840 0.083 0.000 0.769 154 L CB -0.883 41.243 42.059 0.113 0.000 0.890 154 L HN 0.243 nan 8.230 nan 0.000 0.435 155 A N -2.169 120.709 122.820 0.097 0.000 1.897 155 A HA -0.165 4.155 4.320 0.000 0.000 0.215 155 A C 2.473 180.107 177.584 0.083 0.000 1.181 155 A CA 1.696 53.791 52.037 0.098 0.000 0.620 155 A CB -1.012 18.035 19.000 0.078 0.000 0.821 155 A HN 0.533 nan 8.150 nan 0.000 0.443 156 S N -0.118 115.637 115.700 0.092 0.000 2.351 156 S HA -0.214 4.256 4.470 0.000 0.000 0.220 156 S C 1.752 176.387 174.600 0.058 0.000 1.035 156 S CA 1.851 60.110 58.200 0.098 0.000 1.031 156 S CB -0.562 62.731 63.200 0.156 0.000 0.928 156 S HN 0.563 nan 8.310 nan 0.000 0.433 157 D N 1.529 121.969 120.400 0.068 0.000 2.127 157 D HA -0.122 4.518 4.640 0.000 0.000 0.190 157 D C 2.279 178.626 176.300 0.079 0.000 1.000 157 D CA 1.608 55.656 54.000 0.079 0.000 0.839 157 D CB -0.959 39.899 40.800 0.096 0.000 0.955 157 D HN 0.480 nan 8.370 nan 0.000 0.446 158 A N 1.099 123.973 122.820 0.091 0.000 1.903 158 A HA -0.221 4.099 4.320 0.000 0.000 0.219 158 A C 2.243 179.849 177.584 0.036 0.000 1.191 158 A CA 1.405 53.493 52.037 0.084 0.000 0.638 158 A CB -0.689 18.373 19.000 0.103 0.000 0.823 158 A HN 0.190 nan 8.150 nan 0.000 0.451 159 I N -0.180 120.398 120.570 0.014 0.000 2.226 159 I HA -0.257 3.913 4.170 0.000 0.000 0.245 159 I C 2.623 178.663 176.117 -0.128 0.000 1.100 159 I CA 1.505 62.781 61.300 -0.040 0.000 1.374 159 I CB -1.674 36.305 38.000 -0.036 0.000 1.057 159 I HN 0.500 nan 8.210 nan 0.000 0.413 160 Q N 0.543 120.263 119.800 -0.133 0.000 2.030 160 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 160 Q C 2.447 178.272 176.000 -0.291 0.000 0.986 160 Q CA 2.107 57.726 55.803 -0.307 0.000 0.843 160 Q CB -0.254 28.446 28.738 -0.064 0.000 0.904 160 Q HN 0.549 nan 8.270 nan 0.000 0.420 161 A N 1.008 123.824 122.820 -0.006 0.000 1.903 161 A HA -0.228 4.092 4.320 0.000 0.000 0.219 161 A C 2.290 179.890 177.584 0.027 0.000 1.191 161 A CA 2.061 54.156 52.037 0.097 0.000 0.638 161 A CB -1.434 17.627 19.000 0.103 0.000 0.823 161 A HN 0.540 nan 8.150 nan 0.000 0.451 162 G N -0.455 108.322 108.800 -0.038 0.000 2.422 162 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 162 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 162 G C 1.529 176.368 174.900 -0.101 0.000 1.146 162 G CA 1.029 46.102 45.100 -0.044 0.000 0.769 162 G HN 0.503 nan 8.290 nan 0.000 0.547 163 I N -0.794 119.610 120.570 -0.276 0.000 2.226 163 I HA -0.190 3.980 4.170 0.000 0.000 0.245 163 I C 2.621 178.599 176.117 -0.232 0.000 1.100 163 I CA 1.207 62.254 61.300 -0.422 0.000 1.374 163 I CB -0.248 37.230 38.000 -0.870 0.000 1.057 163 I HN 0.351 nan 8.210 nan 0.000 0.413 164 W N 0.894 122.202 121.300 0.014 0.000 2.441 164 W HA -0.090 4.571 4.660 0.000 0.000 0.302 164 W C 2.050 178.576 176.519 0.012 0.000 1.191 164 W CA 0.353 57.705 57.345 0.011 0.000 1.327 164 W CB -0.408 29.059 29.460 0.012 0.000 1.128 164 W HN 0.076 nan 8.180 nan 0.000 0.522 165 N N -0.575 118.286 118.700 0.268 0.000 2.336 165 N HA -0.022 4.718 4.740 0.000 0.000 0.189 165 N C -0.669 174.896 175.510 0.093 0.000 1.113 165 N CA 0.206 53.349 53.050 0.155 0.000 0.858 165 N CB 0.182 38.747 38.487 0.130 0.000 0.970 165 N HN -0.093 nan 8.380 nan 0.000 0.471 166 D N 0.014 120.458 120.400 0.073 0.000 2.593 166 D HA 0.219 4.859 4.640 0.000 0.000 0.251 166 D C 0.645 176.966 176.300 0.034 0.000 1.140 166 D CA -0.524 53.499 54.000 0.039 0.000 0.855 166 D CB 1.365 42.175 40.800 0.016 0.000 1.267 166 D HN -0.132 nan 8.370 nan 0.000 0.532 167 L N 2.585 123.827 121.223 0.033 0.000 2.201 167 L HA 0.113 4.453 4.340 0.000 0.000 0.212 167 L C 2.078 178.958 176.870 0.017 0.000 1.105 167 L CA 1.012 55.870 54.840 0.030 0.000 0.775 167 L CB -0.080 41.996 42.059 0.028 0.000 0.913 167 L HN 0.544 nan 8.230 nan 0.000 0.440 168 G N -1.021 107.785 108.800 0.009 0.000 3.124 168 G HA2 0.101 4.061 3.960 0.000 0.000 0.212 168 G HA3 0.101 4.061 3.960 0.000 0.000 0.212 168 G C 0.241 175.137 174.900 -0.006 0.000 1.181 168 G CA 0.081 45.183 45.100 0.003 0.000 0.803 168 G HN 0.246 nan 8.290 nan 0.000 0.529 169 S N -1.884 113.808 115.700 -0.013 0.000 2.564 169 S HA 0.857 5.327 4.470 0.000 0.000 0.274 169 S C 0.025 174.591 174.600 -0.057 0.000 1.124 169 S CA -0.056 58.122 58.200 -0.037 0.000 0.869 169 S CB 2.407 65.577 63.200 -0.049 0.000 1.105 169 S HN 0.761 nan 8.310 nan 0.000 0.472 170 G N 0.064 108.813 108.800 -0.086 0.000 2.348 170 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 170 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 170 G C -0.226 174.601 174.900 -0.121 0.000 1.258 170 G CA 0.355 45.385 45.100 -0.117 0.000 0.868 170 G HN 1.154 nan 8.290 nan 0.000 0.488 171 S N -0.800 114.839 115.700 -0.101 0.000 4.151 171 S HA -0.266 4.204 4.470 0.000 0.000 0.603 171 S C 0.621 175.155 174.600 -0.109 0.000 1.878 171 S CA 1.966 60.121 58.200 -0.075 0.000 4.246 171 S CB -1.519 61.658 63.200 -0.039 0.000 0.211 171 S HN 1.308 nan 8.310 nan 0.000 0.469 172 N N 0.611 119.262 118.700 -0.082 0.000 2.518 172 N HA 0.670 5.410 4.740 0.000 0.000 0.284 172 N C -1.289 174.173 175.510 -0.080 0.000 1.230 172 N CA -0.736 52.267 53.050 -0.079 0.000 0.941 172 N CB 0.928 39.388 38.487 -0.046 0.000 1.219 172 N HN 0.372 nan 8.380 nan 0.000 0.560 173 V N 0.546 120.425 119.914 -0.058 0.000 2.417 173 V HA 0.382 4.502 4.120 0.000 0.000 0.291 173 V C -0.994 175.112 176.094 0.020 0.000 1.024 173 V CA -0.635 61.651 62.300 -0.022 0.000 0.861 173 V CB 1.371 33.193 31.823 -0.002 0.000 0.985 173 V HN 0.601 nan 8.190 nan 0.000 0.436 174 D N 2.985 123.389 120.400 0.006 0.000 2.350 174 D HA 0.722 5.362 4.640 0.000 0.000 0.245 174 D C -0.603 175.684 176.300 -0.022 0.000 1.036 174 D CA -0.110 53.875 54.000 -0.025 0.000 0.848 174 D CB 2.420 43.213 40.800 -0.012 0.000 1.307 174 D HN 0.275 nan 8.370 nan 0.000 0.469 175 V N 0.530 120.383 119.914 -0.102 0.000 3.001 175 V HA 0.582 4.702 4.120 0.000 0.000 0.314 175 V C -0.674 175.327 176.094 -0.154 0.000 1.099 175 V CA -0.783 61.434 62.300 -0.139 0.000 0.989 175 V CB 2.569 34.211 31.823 -0.301 0.000 1.040 175 V HN 0.739 nan 8.190 nan 0.000 0.434 176 C N 2.941 122.148 119.300 -0.155 0.000 2.505 176 C HA 0.715 5.175 4.460 0.000 0.000 0.342 176 C C -0.800 174.070 174.990 -0.200 0.000 1.121 176 C CA -0.244 58.621 59.018 -0.256 0.000 1.306 176 C CB 0.378 27.886 27.740 -0.386 0.000 1.897 176 C HN 0.700 nan 8.230 nan 0.000 0.446 177 V N 7.610 127.404 119.914 -0.200 0.000 2.370 177 V HA 0.510 4.630 4.120 0.000 0.000 0.283 177 V C 0.041 176.121 176.094 -0.022 0.000 1.023 177 V CA -0.191 62.066 62.300 -0.071 0.000 0.857 177 V CB 1.450 33.210 31.823 -0.106 0.000 0.985 177 V HN 0.888 nan 8.190 nan 0.000 0.443 178 M N 4.345 124.000 119.600 0.092 0.000 2.027 178 M HA 0.420 4.900 4.480 0.000 0.000 0.329 178 M C -0.226 176.150 176.300 0.126 0.000 0.971 178 M CA -0.028 55.322 55.300 0.083 0.000 0.933 178 M CB 1.269 33.920 32.600 0.085 0.000 1.392 178 M HN 0.710 nan 8.290 nan 0.000 0.394 179 E N 1.824 122.108 120.200 0.140 0.000 2.277 179 E HA 0.333 4.683 4.350 0.000 0.000 0.274 179 E C 0.577 177.200 176.600 0.038 0.000 1.022 179 E CA -0.348 56.127 56.400 0.125 0.000 0.853 179 E CB 1.265 31.079 29.700 0.191 0.000 1.086 179 E HN 0.662 nan 8.360 nan 0.000 0.397 180 I N 2.512 123.073 120.570 -0.015 0.000 2.118 180 I HA -0.275 3.895 4.170 0.000 0.000 0.241 180 I C 1.865 177.995 176.117 0.021 0.000 1.070 180 I CA 1.878 63.173 61.300 -0.009 0.000 1.327 180 I CB -0.286 37.693 38.000 -0.035 0.000 1.034 180 I HN 0.763 nan 8.210 nan 0.000 0.405 181 G N 0.576 109.394 108.800 0.028 0.000 2.441 181 G HA2 0.005 3.965 3.960 0.000 0.000 0.212 181 G HA3 0.005 3.965 3.960 0.000 0.000 0.212 181 G C 0.893 175.817 174.900 0.039 0.000 1.164 181 G CA -0.127 44.993 45.100 0.032 0.000 0.811 181 G HN 0.222 nan 8.290 nan 0.000 0.535 182 K N 0.802 121.229 120.400 0.044 0.000 2.140 182 K HA 0.246 4.566 4.320 0.000 0.000 0.237 182 K C -0.877 175.754 176.600 0.052 0.000 1.045 182 K CA -0.595 55.718 56.287 0.044 0.000 0.896 182 K CB 0.473 32.998 32.500 0.041 0.000 1.122 182 K HN -0.063 nan 8.250 nan 0.000 0.503 183 D N 0.339 120.770 120.400 0.052 0.000 2.341 183 D HA 0.158 4.798 4.640 0.000 0.000 0.245 183 D C -0.383 175.956 176.300 0.064 0.000 1.106 183 D CA -0.033 54.007 54.000 0.067 0.000 0.905 183 D CB 1.011 41.851 40.800 0.066 0.000 1.202 183 D HN 0.532 nan 8.370 nan 0.000 0.426 184 A N 2.259 125.136 122.820 0.094 0.000 2.520 184 A HA 0.185 4.505 4.320 0.000 0.000 0.245 184 A C 0.352 177.921 177.584 -0.024 0.000 1.072 184 A CA -0.025 52.041 52.037 0.047 0.000 0.761 184 A CB -0.140 18.960 19.000 0.166 0.000 1.004 184 A HN 0.546 nan 8.150 nan 0.000 0.499 185 E N 2.450 122.586 120.200 -0.106 0.000 2.145 185 E HA 0.431 4.781 4.350 0.000 0.000 0.270 185 E C -1.522 174.962 176.600 -0.195 0.000 0.906 185 E CA -0.642 55.694 56.400 -0.107 0.000 0.761 185 E CB 1.162 30.814 29.700 -0.079 0.000 1.116 185 E HN 0.553 nan 8.360 nan 0.000 0.408 186 Y N 5.134 125.232 120.300 -0.337 0.000 2.385 186 Y HA 0.363 4.913 4.550 0.000 0.000 0.341 186 Y C -1.278 174.489 175.900 -0.220 0.000 0.965 186 Y CA -0.927 56.930 58.100 -0.405 0.000 1.180 186 Y CB 0.446 38.653 38.460 -0.421 0.000 1.139 186 Y HN 0.612 nan 8.280 nan 0.000 0.502 190 N N 3.279 121.896 118.700 -0.137 0.000 2.726 190 N HA -0.254 4.486 4.740 0.000 0.000 0.253 190 N C 0.043 175.561 175.510 0.013 0.000 1.059 190 N CA 1.225 54.246 53.050 -0.049 0.000 0.701 190 N CB -1.659 36.799 38.487 -0.047 0.000 0.899 190 N HN 0.771 nan 8.380 nan 0.000 0.548 191 Y N 0.001 120.225 120.300 -0.127 0.000 2.128 191 Y HA -0.042 4.508 4.550 0.000 0.000 0.284 191 Y C 0.636 176.491 175.900 -0.074 0.000 1.154 191 Y CA 0.998 59.035 58.100 -0.105 0.000 1.149 191 Y CB 0.308 38.706 38.460 -0.102 0.000 0.976 191 Y HN 0.287 nan 8.280 nan 0.000 0.505 192 L N 0.684 121.864 121.223 -0.072 0.000 2.386 192 L HA 0.329 4.669 4.340 0.000 0.000 0.271 192 L C -0.683 176.138 176.870 -0.082 0.000 0.993 192 L CA -0.655 54.085 54.840 -0.167 0.000 0.819 192 L CB 2.176 44.114 42.059 -0.202 0.000 1.294 192 L HN -0.021 nan 8.230 nan 0.000 0.414 193 T N -1.813 112.701 114.554 -0.067 0.000 3.317 193 T HA 0.336 4.686 4.350 0.000 0.000 0.361 193 T C -1.960 172.737 174.700 -0.005 0.000 1.499 193 T CA -0.980 61.100 62.100 -0.034 0.000 1.529 193 T CB 0.768 69.621 68.868 -0.025 0.000 0.997 193 T HN 0.443 nan 8.240 nan 0.000 0.624 194 P HA 0.270 nan 4.420 nan 0.000 0.261 194 P C -0.189 177.201 177.300 0.149 0.000 1.268 194 P CA -0.170 62.991 63.100 0.103 0.000 0.833 194 P CB 0.354 32.173 31.700 0.198 0.000 1.231 195 N N 0.704 119.460 118.700 0.094 0.000 2.761 195 N HA 0.144 4.884 4.740 0.000 0.000 0.317 195 N C -0.396 175.151 175.510 0.062 0.000 1.546 195 N CA -0.142 52.972 53.050 0.107 0.000 1.015 195 N CB 1.247 39.788 38.487 0.088 0.000 1.343 195 N HN -0.034 nan 8.380 nan 0.000 0.504 196 V N 0.656 120.601 119.914 0.051 0.000 2.530 196 V HA 0.203 4.323 4.120 0.000 0.000 0.282 196 V C 1.240 177.355 176.094 0.035 0.000 1.048 196 V CA -0.723 61.597 62.300 0.034 0.000 0.997 196 V CB 1.282 33.119 31.823 0.024 0.000 0.987 196 V HN 0.195 nan 8.190 nan 0.000 0.477 197 R N 4.141 124.659 120.500 0.030 0.000 2.421 197 R HA 0.084 4.424 4.340 0.000 0.000 0.305 197 R C 0.634 176.949 176.300 0.025 0.000 1.039 197 R CA -0.128 55.989 56.100 0.029 0.000 1.003 197 R CB 0.422 30.738 30.300 0.027 0.000 0.959 197 R HN 0.990 nan 8.270 nan 0.000 0.427 198 E N 2.795 123.009 120.200 0.024 0.000 2.436 198 E HA -0.079 4.271 4.350 0.000 0.000 0.262 198 E C -0.522 176.091 176.600 0.021 0.000 1.063 198 E CA -0.264 56.147 56.400 0.019 0.000 0.944 198 E CB 0.603 30.312 29.700 0.016 0.000 0.950 198 E HN 0.478 nan 8.360 nan 0.000 0.444 199 E N 1.699 121.909 120.200 0.017 0.000 2.465 199 E HA -0.063 4.287 4.350 0.000 0.000 0.260 199 E C -0.319 176.296 176.600 0.024 0.000 0.980 199 E CA -0.042 56.369 56.400 0.019 0.000 0.927 199 E CB 0.608 30.314 29.700 0.011 0.000 0.934 199 E HN 0.266 nan 8.360 nan 0.000 0.459 200 K N 3.196 123.618 120.400 0.036 0.000 2.440 200 K HA -0.119 4.201 4.320 0.000 0.000 0.270 200 K C 0.818 177.442 176.600 0.040 0.000 0.980 200 K CA 0.085 56.405 56.287 0.055 0.000 0.953 200 K CB 0.503 33.059 32.500 0.092 0.000 0.925 200 K HN 0.529 nan 8.250 nan 0.000 0.497 201 Q N 1.328 121.158 119.800 0.050 0.000 2.123 201 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 201 Q C 0.299 176.285 176.000 -0.023 0.000 0.966 201 Q CA 1.588 57.403 55.803 0.020 0.000 0.845 201 Q CB 0.315 29.072 28.738 0.032 0.000 0.907 201 Q HN 0.400 nan 8.270 nan 0.000 0.439 202 K N -1.554 118.819 120.400 -0.045 0.000 2.372 202 K HA 0.530 4.850 4.320 0.000 0.000 0.251 202 K C -1.387 175.030 176.600 -0.305 0.000 1.055 202 K CA -0.740 55.410 56.287 -0.229 0.000 0.879 202 K CB 1.954 34.228 32.500 -0.376 0.000 1.384 202 K HN -0.040 nan 8.250 nan 0.000 0.465 203 S N 0.348 115.768 115.700 -0.465 0.000 2.500 203 S HA 0.403 4.873 4.470 0.000 0.000 0.301 203 S C -0.874 173.336 174.600 -0.649 0.000 1.092 203 S CA -0.556 57.439 58.200 -0.342 0.000 1.030 203 S CB 0.567 63.657 63.200 -0.183 0.000 1.031 203 S HN 0.573 nan 8.310 nan 0.000 0.483 204 Y N 2.355 122.545 120.300 -0.183 0.000 2.625 204 Y HA 0.364 4.914 4.550 0.000 0.000 0.285 204 Y C 1.050 176.648 175.900 -0.503 0.000 1.168 204 Y CA -0.404 57.461 58.100 -0.392 0.000 1.250 204 Y CB 0.182 38.425 38.460 -0.361 0.000 1.130 204 Y HN 0.536 nan 8.280 nan 0.000 0.526 205 K N 1.750 122.043 120.400 -0.179 0.000 2.366 205 K HA 0.016 4.336 4.320 0.000 0.000 0.279 205 K C -0.888 175.666 176.600 -0.076 0.000 1.098 205 K CA 0.007 56.268 56.287 -0.043 0.000 1.087 205 K CB -0.251 32.235 32.500 -0.023 0.000 0.901 205 K HN 0.093 nan 8.250 nan 0.000 0.463 206 F N 6.012 125.987 119.950 0.042 0.000 2.471 206 F HA 0.162 4.689 4.527 0.000 0.000 0.353 206 F C -1.132 174.679 175.800 0.018 0.000 1.113 206 F CA -1.775 56.244 58.000 0.033 0.000 1.262 206 F CB 0.164 39.189 39.000 0.041 0.000 1.146 206 F HN 0.490 nan 8.300 nan 0.000 0.578 207 P HA 0.082 nan 4.420 nan 0.000 0.267 207 P C -0.702 176.668 177.300 0.116 0.000 1.205 207 P CA -0.274 62.893 63.100 0.111 0.000 0.765 207 P CB 0.515 32.261 31.700 0.078 0.000 0.828 208 R N 1.691 122.239 120.500 0.080 0.000 2.585 208 R HA 0.305 4.645 4.340 0.000 0.000 0.275 208 R C 1.379 177.704 176.300 0.041 0.000 1.018 208 R CA 0.839 56.974 56.100 0.058 0.000 1.072 208 R CB -0.397 29.928 30.300 0.041 0.000 0.953 208 R HN 0.875 nan 8.270 nan 0.000 0.419 209 G N 1.393 110.209 108.800 0.026 0.000 2.253 209 G HA2 -0.277 3.683 3.960 0.000 0.000 0.209 209 G HA3 -0.277 3.683 3.960 0.000 0.000 0.209 209 G C 1.016 175.921 174.900 0.009 0.000 0.997 209 G CA 0.190 45.299 45.100 0.015 0.000 0.640 209 G HN 0.568 nan 8.290 nan 0.000 0.496 210 T N 1.614 116.179 114.554 0.019 0.000 2.778 210 T HA 0.007 4.357 4.350 0.000 0.000 0.269 210 T C 1.355 176.030 174.700 -0.041 0.000 1.050 210 T CA 1.909 64.015 62.100 0.010 0.000 1.137 210 T CB -0.232 68.657 68.868 0.035 0.000 0.860 210 T HN 0.569 nan 8.240 nan 0.000 0.468 211 T N 2.056 116.570 114.554 -0.067 0.000 2.845 211 T HA 0.611 4.961 4.350 0.000 0.000 0.288 211 T C -0.091 174.583 174.700 -0.043 0.000 0.980 211 T CA -0.758 61.296 62.100 -0.077 0.000 1.071 211 T CB 1.426 70.233 68.868 -0.103 0.000 0.941 211 T HN 0.222 nan 8.240 nan 0.000 0.487 212 A N 3.294 126.092 122.820 -0.037 0.000 2.309 212 A HA 0.581 4.901 4.320 0.000 0.000 0.290 212 A C 0.043 177.614 177.584 -0.023 0.000 1.206 212 A CA -0.551 51.472 52.037 -0.023 0.000 0.850 212 A CB 0.042 19.031 19.000 -0.018 0.000 1.118 212 A HN 0.698 nan 8.150 nan 0.000 0.523 213 V N 4.498 124.401 119.914 -0.018 0.000 2.532 213 V HA 0.245 4.365 4.120 0.000 0.000 0.295 213 V C 1.062 177.149 176.094 -0.011 0.000 1.041 213 V CA -0.242 62.048 62.300 -0.016 0.000 0.926 213 V CB 1.372 33.187 31.823 -0.013 0.000 0.992 213 V HN 0.954 nan 8.190 nan 0.000 0.457 214 L N 2.883 124.100 121.223 -0.011 0.000 2.185 214 L HA 0.264 4.604 4.340 0.000 0.000 0.198 214 L C 0.810 177.676 176.870 -0.006 0.000 1.079 214 L CA 0.768 55.603 54.840 -0.008 0.000 0.780 214 L CB 0.073 42.127 42.059 -0.008 0.000 0.955 214 L HN 0.738 nan 8.230 nan 0.000 0.462 215 K N -0.283 120.113 120.400 -0.006 0.000 2.508 215 K HA 0.539 4.859 4.320 0.000 0.000 0.260 215 K C -1.183 175.414 176.600 -0.005 0.000 0.949 215 K CA -0.766 55.518 56.287 -0.005 0.000 0.834 215 K CB 2.624 35.121 32.500 -0.004 0.000 1.365 215 K HN -0.167 nan 8.250 nan 0.000 0.437 216 E N 1.315 121.513 120.200 -0.004 0.000 2.266 216 E HA 0.463 4.813 4.350 0.000 0.000 0.268 216 E C -1.557 175.041 176.600 -0.002 0.000 0.879 216 E CA -0.725 55.673 56.400 -0.003 0.000 0.762 216 E CB 1.978 31.677 29.700 -0.003 0.000 1.199 216 E HN 0.801 nan 8.360 nan 0.000 0.422 217 S N 3.054 118.752 115.700 -0.002 0.000 2.570 217 S HA 0.544 5.014 4.470 0.000 0.000 0.270 217 S C -0.587 174.013 174.600 -0.001 0.000 1.149 217 S CA -0.902 57.297 58.200 -0.001 0.000 0.837 217 S CB 0.690 63.889 63.200 -0.001 0.000 1.124 217 S HN 0.478 nan 8.310 nan 0.000 0.465 218 I N 1.421 121.991 120.570 0.000 0.000 2.498 218 I HA 0.513 4.683 4.170 0.000 0.000 0.301 218 I C -0.603 175.514 176.117 0.001 0.000 0.984 218 I CA -1.201 60.099 61.300 0.001 0.000 1.204 218 I CB 1.669 39.670 38.000 0.001 0.000 1.362 218 I HN 0.434 nan 8.210 nan 0.000 0.471 219 V N 3.499 123.414 119.914 0.001 0.000 2.532 219 V HA 0.282 4.402 4.120 0.000 0.000 0.295 219 V C -0.002 176.093 176.094 0.001 0.000 1.041 219 V CA -0.819 61.481 62.300 0.001 0.000 0.926 219 V CB 1.492 33.315 31.823 0.001 0.000 0.992 219 V HN 0.648 nan 8.190 nan 0.000 0.457 220 N N 2.273 120.974 118.700 0.001 0.000 2.408 220 N HA 0.330 5.070 4.740 0.000 0.000 0.257 220 N C 0.155 175.666 175.510 0.002 0.000 1.064 220 N CA -0.274 52.777 53.050 0.001 0.000 0.952 220 N CB 1.148 39.635 38.487 0.001 0.000 1.093 220 N HN 0.597 nan 8.380 nan 0.000 0.490 221 I N 1.905 122.476 120.570 0.002 0.000 3.462 221 I HA 0.165 4.335 4.170 0.000 0.000 0.290 221 I C 0.544 176.662 176.117 0.002 0.000 1.236 221 I CA 0.367 61.669 61.300 0.002 0.000 1.418 221 I CB -0.016 37.986 38.000 0.003 0.000 1.102 221 I HN 0.488 nan 8.210 nan 0.000 0.441 222 C N 0.556 119.858 119.300 0.002 0.000 2.566 222 C HA 0.412 4.872 4.460 0.000 0.000 0.401 222 C C 0.365 175.356 174.990 0.002 0.000 2.232 222 C CA -0.592 58.428 59.018 0.002 0.000 1.808 222 C CB 0.853 28.594 27.740 0.002 0.000 2.068 222 C HN 0.475 nan 8.230 nan 0.000 0.441 223 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 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683