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 3n2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE NAKFIVIEGL EGAGKSTAIQ VVVETLQQNG IDHITRTREP GGTLLAEKLR DATA SEQUENCE ALVKEEHPGE ELQDITELLL VYAARVQLVE NVIKPALARG EWVVGDRHDM DATA SEQUENCE SSQAYQGGGR QIAPSTMQSL KQTALGDFKP DLTLYLDIDP KLGLERARGR DATA SEQUENCE GELDRIEKMD ISFFERARER YLELANSDDS VVMIDAAQSI EQVTADIRRA DATA SEQUENCE LQDWLSQVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.386 175.510 -0.207 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 2 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 3 A N 2.020 124.681 122.820 -0.265 0.000 2.498 3 A HA 0.466 4.789 4.320 0.004 0.000 0.239 3 A C 0.195 177.316 177.584 -0.772 0.000 1.068 3 A CA 0.421 52.056 52.037 -0.670 0.000 0.766 3 A CB 0.331 19.194 19.000 -0.228 0.000 1.003 3 A HN 0.281 nan 8.150 nan 0.000 0.497 4 K N 0.630 120.308 120.400 -1.204 0.000 2.395 4 K HA 0.536 4.859 4.320 0.004 0.000 0.247 4 K C -1.535 175.007 176.600 -0.096 0.000 0.973 4 K CA -0.518 55.441 56.287 -0.547 0.000 0.828 4 K CB 1.892 34.078 32.500 -0.523 0.000 1.272 4 K HN 0.566 nan 8.250 nan 0.000 0.439 5 F N 2.721 122.581 119.950 -0.151 0.000 2.403 5 F HA 0.496 5.025 4.527 0.003 0.000 0.355 5 F C -0.860 174.876 175.800 -0.106 0.000 1.119 5 F CA -1.418 56.533 58.000 -0.082 0.000 1.007 5 F CB 0.368 39.314 39.000 -0.089 0.000 1.194 5 F HN 0.340 nan 8.300 nan 0.000 0.443 6 I N 6.775 127.280 120.570 -0.108 0.000 2.404 6 I HA 0.465 4.638 4.170 0.004 0.000 0.293 6 I C -0.851 175.045 176.117 -0.367 0.000 0.992 6 I CA -1.022 60.101 61.300 -0.295 0.000 1.149 6 I CB 1.816 39.755 38.000 -0.103 0.000 1.315 6 I HN 0.239 nan 8.210 nan 0.000 0.446 7 V N 6.649 126.293 119.914 -0.450 0.000 2.555 7 V HA 0.453 4.576 4.120 0.004 0.000 0.302 7 V C -0.146 175.864 176.094 -0.140 0.000 1.038 7 V CA -0.702 61.412 62.300 -0.310 0.000 0.887 7 V CB 2.217 33.800 31.823 -0.400 0.000 0.991 7 V HN 0.382 nan 8.190 nan 0.000 0.434 8 I N 4.017 124.556 120.570 -0.052 0.000 2.354 8 I HA 0.571 4.743 4.170 0.004 0.000 0.292 8 I C 0.194 176.326 176.117 0.026 0.000 0.989 8 I CA -0.438 60.848 61.300 -0.022 0.000 1.188 8 I CB 1.382 39.373 38.000 -0.014 0.000 1.342 8 I HN 0.618 nan 8.210 nan 0.000 0.457 9 E N 3.279 123.506 120.200 0.045 0.000 2.320 9 E HA 0.867 5.219 4.350 0.004 0.000 0.264 9 E C -0.241 176.356 176.600 -0.005 0.000 0.923 9 E CA -0.727 55.739 56.400 0.109 0.000 0.796 9 E CB 3.027 32.874 29.700 0.246 0.000 1.262 9 E HN 0.801 nan 8.360 nan 0.000 0.428 10 G N 0.199 108.949 108.800 -0.084 0.000 2.350 10 G HA2 0.114 4.076 3.960 0.004 0.000 0.305 10 G HA3 0.114 4.076 3.960 0.004 0.000 0.305 10 G C -1.108 173.811 174.900 0.031 0.000 1.479 10 G CA -1.031 43.933 45.100 -0.226 0.000 0.949 10 G HN 0.291 nan 8.290 nan 0.000 0.651 11 L N 0.158 121.433 121.223 0.086 0.000 2.482 11 L HA 0.282 4.624 4.340 0.004 0.000 0.273 11 L C 1.080 178.074 176.870 0.206 0.000 1.228 11 L CA -0.225 54.792 54.840 0.296 0.000 0.827 11 L CB 0.515 42.702 42.059 0.214 0.000 1.099 11 L HN 0.700 nan 8.230 nan 0.000 0.494 12 E N 0.678 121.041 120.200 0.272 0.000 2.384 12 E HA 0.276 4.629 4.350 0.004 0.000 0.266 12 E C 0.724 177.360 176.600 0.059 0.000 1.012 12 E CA 1.207 57.695 56.400 0.148 0.000 0.901 12 E CB 0.622 30.417 29.700 0.159 0.000 0.967 12 E HN 0.658 nan 8.360 nan 0.000 0.435 13 G N 2.591 111.406 108.800 0.024 0.000 2.176 13 G HA2 -0.286 3.677 3.960 0.004 0.000 0.232 13 G HA3 -0.286 3.677 3.960 0.004 0.000 0.232 13 G C 0.937 175.822 174.900 -0.025 0.000 0.986 13 G CA 0.512 45.607 45.100 -0.008 0.000 0.643 13 G HN 0.753 nan 8.290 nan 0.000 0.522 14 A N 0.102 122.904 122.820 -0.030 0.000 2.119 14 A HA 0.547 4.869 4.320 0.004 0.000 0.216 14 A C 2.312 179.855 177.584 -0.069 0.000 1.152 14 A CA 2.071 54.065 52.037 -0.072 0.000 0.708 14 A CB -0.347 18.579 19.000 -0.124 0.000 0.805 14 A HN 2.482 nan 8.150 nan 0.000 0.460 15 G N -0.512 108.262 108.800 -0.043 0.000 2.309 15 G HA2 -0.160 3.802 3.960 0.004 0.000 0.183 15 G HA3 -0.160 3.802 3.960 0.004 0.000 0.183 15 G C 0.513 175.393 174.900 -0.033 0.000 1.063 15 G CA 0.350 45.428 45.100 -0.037 0.000 0.768 15 G HN 0.429 nan 8.290 nan 0.000 0.490 16 K N 0.562 120.949 120.400 -0.021 0.000 2.025 16 K HA -0.060 4.262 4.320 0.004 0.000 0.207 16 K C 2.949 179.548 176.600 -0.002 0.000 1.049 16 K CA 1.697 57.977 56.287 -0.012 0.000 0.933 16 K CB -0.270 32.233 32.500 0.006 0.000 0.714 16 K HN 0.650 nan 8.250 nan 0.000 0.438 17 S N 1.308 117.010 115.700 0.004 0.000 2.365 17 S HA -0.204 4.268 4.470 0.004 0.000 0.225 17 S C 2.226 176.828 174.600 0.004 0.000 1.039 17 S CA 2.162 60.367 58.200 0.009 0.000 1.033 17 S CB -1.153 62.052 63.200 0.009 0.000 0.887 17 S HN 0.449 nan 8.310 nan 0.000 0.447 18 T N -0.821 113.731 114.554 -0.004 0.000 3.035 18 T HA 0.394 4.747 4.350 0.004 0.000 0.268 18 T C 1.831 176.525 174.700 -0.010 0.000 1.109 18 T CA 0.790 62.886 62.100 -0.007 0.000 1.119 18 T CB -0.499 68.363 68.868 -0.011 0.000 0.900 18 T HN 0.605 nan 8.240 nan 0.000 0.503 19 A N 1.234 124.046 122.820 -0.014 0.000 1.975 19 A HA 0.322 4.645 4.320 0.004 0.000 0.215 19 A C 2.246 179.826 177.584 -0.007 0.000 1.170 19 A CA 0.453 52.479 52.037 -0.018 0.000 0.656 19 A CB -0.564 18.416 19.000 -0.033 0.000 0.821 19 A HN 0.541 nan 8.150 nan 0.000 0.449 20 I N -0.729 119.843 120.570 0.003 0.000 2.202 20 I HA -0.253 3.919 4.170 0.004 0.000 0.242 20 I C 2.772 178.900 176.117 0.018 0.000 1.091 20 I CA 1.054 62.365 61.300 0.018 0.000 1.368 20 I CB -0.319 37.699 38.000 0.029 0.000 1.058 20 I HN 0.324 nan 8.210 nan 0.000 0.410 21 Q N 0.537 120.344 119.800 0.012 0.000 2.045 21 Q HA -0.204 4.138 4.340 0.004 0.000 0.206 21 Q C 2.494 178.497 176.000 0.004 0.000 0.991 21 Q CA 1.790 57.598 55.803 0.008 0.000 0.851 21 Q CB -0.579 28.161 28.738 0.004 0.000 0.911 21 Q HN 0.384 nan 8.270 nan 0.000 0.418 22 V N 0.304 120.218 119.914 0.000 0.000 2.324 22 V HA -0.255 3.868 4.120 0.004 0.000 0.250 22 V C 2.539 178.635 176.094 0.003 0.000 1.060 22 V CA 1.641 63.940 62.300 -0.002 0.000 1.042 22 V CB -0.675 31.145 31.823 -0.006 0.000 0.650 22 V HN 0.131 nan 8.190 nan 0.000 0.450 23 V N -0.555 119.365 119.914 0.009 0.000 2.343 23 V HA -0.218 3.905 4.120 0.004 0.000 0.247 23 V C 2.386 178.494 176.094 0.023 0.000 1.051 23 V CA 1.890 64.203 62.300 0.022 0.000 1.036 23 V CB -0.375 31.464 31.823 0.027 0.000 0.654 23 V HN 0.404 nan 8.190 nan 0.000 0.451 24 V N -0.035 119.892 119.914 0.021 0.000 2.261 24 V HA -0.276 3.847 4.120 0.004 0.000 0.246 24 V C 2.420 178.506 176.094 -0.014 0.000 1.047 24 V CA 2.216 64.523 62.300 0.013 0.000 1.015 24 V CB -0.670 31.166 31.823 0.021 0.000 0.642 24 V HN 0.620 nan 8.190 nan 0.000 0.446 25 E N -0.248 119.945 120.200 -0.013 0.000 2.110 25 E HA -0.193 4.160 4.350 0.004 0.000 0.193 25 E C 2.265 178.846 176.600 -0.031 0.000 0.988 25 E CA 1.775 58.162 56.400 -0.023 0.000 0.804 25 E CB -0.307 29.384 29.700 -0.016 0.000 0.745 25 E HN 0.576 nan 8.360 nan 0.000 0.458 26 T N 1.532 116.073 114.554 -0.021 0.000 2.746 26 T HA -0.102 4.250 4.350 0.004 0.000 0.267 26 T C 1.941 176.611 174.700 -0.050 0.000 1.039 26 T CA 0.763 62.851 62.100 -0.021 0.000 1.142 26 T CB -0.148 68.724 68.868 0.006 0.000 0.866 26 T HN 0.088 nan 8.240 nan 0.000 0.444 27 L N 0.751 121.933 121.223 -0.068 0.000 2.083 27 L HA -0.117 4.225 4.340 0.004 0.000 0.209 27 L C 2.829 179.584 176.870 -0.191 0.000 1.083 27 L CA 1.286 56.027 54.840 -0.164 0.000 0.752 27 L CB -0.553 41.390 42.059 -0.192 0.000 0.899 27 L HN 0.325 nan 8.230 nan 0.000 0.433 28 Q N -0.491 119.231 119.800 -0.129 0.000 2.224 28 Q HA -0.222 4.120 4.340 0.004 0.000 0.203 28 Q C 2.106 178.043 176.000 -0.105 0.000 0.970 28 Q CA 1.148 56.878 55.803 -0.122 0.000 0.865 28 Q CB -0.004 28.684 28.738 -0.083 0.000 0.922 28 Q HN 0.612 nan 8.270 nan 0.000 0.445 29 Q N 0.012 119.760 119.800 -0.085 0.000 2.212 29 Q HA 0.017 4.360 4.340 0.004 0.000 0.199 29 Q C 0.946 176.900 176.000 -0.077 0.000 0.950 29 Q CA 0.522 56.285 55.803 -0.067 0.000 0.863 29 Q CB 0.284 28.994 28.738 -0.046 0.000 0.944 29 Q HN 0.373 nan 8.270 nan 0.000 0.465 30 N N 0.135 118.775 118.700 -0.100 0.000 2.362 30 N HA 0.049 4.791 4.740 0.004 0.000 0.211 30 N C 0.214 175.641 175.510 -0.138 0.000 1.170 30 N CA 0.608 53.594 53.050 -0.107 0.000 0.828 30 N CB 0.866 39.288 38.487 -0.109 0.000 1.034 30 N HN 0.323 nan 8.380 nan 0.000 0.475 31 G N 1.525 110.242 108.800 -0.140 0.000 2.176 31 G HA2 -0.264 3.699 3.960 0.004 0.000 0.252 31 G HA3 -0.264 3.699 3.960 0.004 0.000 0.252 31 G C -0.006 174.769 174.900 -0.208 0.000 1.024 31 G CA -0.274 44.739 45.100 -0.144 0.000 0.755 31 G HN 0.379 nan 8.290 nan 0.000 0.507 32 I N 0.975 121.364 120.570 -0.303 0.000 2.291 32 I HA 0.218 4.391 4.170 0.004 0.000 0.290 32 I C 0.794 176.713 176.117 -0.330 0.000 1.050 32 I CA -0.936 60.100 61.300 -0.439 0.000 1.245 32 I CB 0.907 38.391 38.000 -0.860 0.000 1.405 32 I HN -0.081 nan 8.210 nan 0.000 0.478 33 D N 3.642 123.849 120.400 -0.322 0.000 2.077 33 D HA -0.074 4.568 4.640 0.004 0.000 0.196 33 D C 0.642 176.642 176.300 -0.500 0.000 0.986 33 D CA 1.657 55.369 54.000 -0.479 0.000 0.829 33 D CB 0.134 40.490 40.800 -0.741 0.000 0.983 33 D HN 0.470 nan 8.370 nan 0.000 0.453 34 H N -0.103 118.970 119.070 0.005 0.000 2.504 34 H HA 0.510 5.067 4.556 0.003 0.000 0.322 34 H C -0.005 175.380 175.328 0.095 0.000 1.055 34 H CA -0.304 55.774 56.048 0.050 0.000 1.231 34 H CB 1.377 31.183 29.762 0.074 0.000 1.417 34 H HN -0.014 nan 8.280 nan 0.000 0.472 35 I N 2.193 122.868 120.570 0.175 0.000 2.582 35 I HA 0.174 4.347 4.170 0.004 0.000 0.292 35 I C -0.039 176.168 176.117 0.149 0.000 1.066 35 I CA -0.589 60.819 61.300 0.179 0.000 1.053 35 I CB 2.492 40.564 38.000 0.121 0.000 1.241 35 I HN 0.348 nan 8.210 nan 0.000 0.421 36 T N 5.313 119.960 114.554 0.155 0.000 2.795 36 T HA 0.489 4.842 4.350 0.004 0.000 0.282 36 T C -0.150 174.618 174.700 0.113 0.000 0.980 36 T CA -0.607 61.558 62.100 0.109 0.000 1.012 36 T CB 1.048 69.963 68.868 0.080 0.000 0.936 36 T HN 0.431 nan 8.240 nan 0.000 0.457 37 R N 1.813 122.366 120.500 0.089 0.000 2.407 37 R HA 0.687 5.030 4.340 0.004 0.000 0.303 37 R C 0.113 176.461 176.300 0.080 0.000 0.981 37 R CA -0.692 55.463 56.100 0.091 0.000 0.905 37 R CB 1.359 31.703 30.300 0.072 0.000 1.099 37 R HN 0.787 nan 8.270 nan 0.000 0.459 38 T N -0.172 114.442 114.554 0.100 0.000 2.883 38 T HA 0.734 5.086 4.350 0.004 0.000 0.301 38 T C -0.975 173.785 174.700 0.101 0.000 1.158 38 T CA -1.273 60.881 62.100 0.089 0.000 1.007 38 T CB 1.933 70.855 68.868 0.091 0.000 1.186 38 T HN 0.644 nan 8.240 nan 0.000 0.499 39 R N -0.048 120.502 120.500 0.082 0.000 2.771 39 R HA 0.835 5.177 4.340 0.004 0.000 0.274 39 R C -1.354 174.989 176.300 0.073 0.000 0.987 39 R CA -0.807 55.341 56.100 0.079 0.000 0.908 39 R CB 1.256 31.589 30.300 0.055 0.000 1.213 39 R HN 0.759 nan 8.270 nan 0.000 0.468 40 E N 1.597 121.839 120.200 0.069 0.000 2.288 40 E HA 0.459 4.812 4.350 0.004 0.000 0.268 40 E C -2.444 174.156 176.600 0.000 0.000 0.885 40 E CA -2.390 54.035 56.400 0.042 0.000 0.767 40 E CB 2.294 32.031 29.700 0.061 0.000 1.220 40 E HN 0.504 nan 8.360 nan 0.000 0.427 41 P HA 0.334 nan 4.420 nan 0.000 0.274 41 P C -0.071 177.234 177.300 0.008 0.000 1.231 41 P CA 0.035 63.128 63.100 -0.011 0.000 0.790 41 P CB 0.976 32.664 31.700 -0.020 0.000 0.951 42 G N -0.498 108.310 108.800 0.014 0.000 2.302 42 G HA2 0.393 4.356 3.960 0.004 0.000 0.264 42 G HA3 0.393 4.356 3.960 0.004 0.000 0.264 42 G C 0.199 175.111 174.900 0.020 0.000 1.335 42 G CA 0.568 45.678 45.100 0.017 0.000 0.982 42 G HN 0.913 nan 8.290 nan 0.000 0.473 43 G N -2.016 106.796 108.800 0.020 0.000 2.179 43 G HA2 0.280 4.242 3.960 0.004 0.000 0.260 43 G HA3 0.280 4.242 3.960 0.004 0.000 0.260 43 G C 0.903 175.807 174.900 0.007 0.000 0.977 43 G CA 1.928 47.038 45.100 0.018 0.000 0.641 43 G HN 2.832 nan 8.290 nan 0.000 0.533 44 T N -2.995 111.562 114.554 0.005 0.000 2.841 44 T HA 0.691 5.044 4.350 0.004 0.000 0.296 44 T C 1.313 176.015 174.700 0.003 0.000 1.166 44 T CA -0.159 61.942 62.100 0.001 0.000 1.007 44 T CB 1.480 70.345 68.868 -0.005 0.000 1.253 44 T HN 0.267 nan 8.240 nan 0.000 0.511 45 L N 0.509 121.734 121.223 0.002 0.000 2.012 45 L HA -0.026 4.317 4.340 0.004 0.000 0.210 45 L C 2.516 179.389 176.870 0.005 0.000 1.073 45 L CA 1.183 56.025 54.840 0.004 0.000 0.748 45 L CB -0.646 41.415 42.059 0.003 0.000 0.891 45 L HN 0.589 nan 8.230 nan 0.000 0.431 46 L N 0.222 121.447 121.223 0.004 0.000 2.056 46 L HA -0.099 4.244 4.340 0.004 0.000 0.207 46 L C 2.617 179.492 176.870 0.008 0.000 1.078 46 L CA 1.978 56.822 54.840 0.006 0.000 0.749 46 L CB -0.826 41.235 42.059 0.004 0.000 0.901 46 L HN 0.135 nan 8.230 nan 0.000 0.433 47 A N -0.863 121.960 122.820 0.006 0.000 1.933 47 A HA -0.165 4.157 4.320 0.004 0.000 0.218 47 A C 2.138 179.728 177.584 0.010 0.000 1.175 47 A CA 1.613 53.654 52.037 0.008 0.000 0.628 47 A CB -0.514 18.490 19.000 0.006 0.000 0.814 47 A HN 0.523 nan 8.150 nan 0.000 0.444 48 E N 0.300 120.506 120.200 0.010 0.000 2.072 48 E HA -0.152 4.201 4.350 0.004 0.000 0.191 48 E C 1.936 178.544 176.600 0.013 0.000 0.985 48 E CA 1.268 57.675 56.400 0.012 0.000 0.801 48 E CB -0.325 29.381 29.700 0.011 0.000 0.750 48 E HN 0.674 nan 8.360 nan 0.000 0.452 49 K N 0.484 120.892 120.400 0.014 0.000 2.147 49 K HA -0.050 4.272 4.320 0.004 0.000 0.205 49 K C 2.326 178.941 176.600 0.024 0.000 1.049 49 K CA 0.712 57.009 56.287 0.017 0.000 0.936 49 K CB -0.110 32.400 32.500 0.016 0.000 0.722 49 K HN 0.084 nan 8.250 nan 0.000 0.446 50 L N 0.426 121.662 121.223 0.022 0.000 2.109 50 L HA -0.107 4.235 4.340 0.004 0.000 0.207 50 L C 2.694 179.582 176.870 0.029 0.000 1.086 50 L CA 0.898 55.754 54.840 0.026 0.000 0.760 50 L CB -0.380 41.691 42.059 0.020 0.000 0.910 50 L HN 0.176 nan 8.230 nan 0.000 0.437 51 R N 0.691 121.203 120.500 0.020 0.000 2.096 51 R HA -0.231 4.111 4.340 0.004 0.000 0.240 51 R C 2.323 178.638 176.300 0.026 0.000 1.139 51 R CA 1.784 57.895 56.100 0.018 0.000 0.952 51 R CB -0.296 30.012 30.300 0.012 0.000 0.854 51 R HN 0.333 nan 8.270 nan 0.000 0.436 52 A N 1.149 123.983 122.820 0.024 0.000 1.877 52 A HA -0.138 4.185 4.320 0.004 0.000 0.216 52 A C 2.270 179.877 177.584 0.037 0.000 1.186 52 A CA 1.447 53.495 52.037 0.018 0.000 0.620 52 A CB -0.613 18.392 19.000 0.009 0.000 0.822 52 A HN 0.376 nan 8.150 nan 0.000 0.443 53 L N -0.559 120.708 121.223 0.073 0.000 2.042 53 L HA -0.185 4.157 4.340 0.004 0.000 0.210 53 L C 2.495 179.505 176.870 0.234 0.000 1.076 53 L CA 1.211 56.153 54.840 0.170 0.000 0.749 53 L CB -0.637 41.507 42.059 0.140 0.000 0.893 53 L HN 0.257 nan 8.230 nan 0.000 0.432 54 V N -0.309 119.676 119.914 0.118 0.000 2.379 54 V HA -0.224 3.899 4.120 0.004 0.000 0.245 54 V C 2.401 178.546 176.094 0.085 0.000 1.044 54 V CA 1.628 63.986 62.300 0.096 0.000 1.036 54 V CB -0.411 31.439 31.823 0.045 0.000 0.664 54 V HN 0.399 nan 8.190 nan 0.000 0.453 55 K N -0.198 120.234 120.400 0.054 0.000 2.167 55 K HA -0.007 4.315 4.320 0.004 0.000 0.203 55 K C 0.831 177.438 176.600 0.013 0.000 1.052 55 K CA 0.458 56.765 56.287 0.034 0.000 0.956 55 K CB 0.037 32.550 32.500 0.021 0.000 0.735 55 K HN 0.559 nan 8.250 nan 0.000 0.451 56 E N 1.174 121.361 120.200 -0.022 0.000 2.392 56 E HA 0.013 4.365 4.350 0.004 0.000 0.259 56 E C -0.009 176.494 176.600 -0.161 0.000 1.108 56 E CA -0.259 56.069 56.400 -0.120 0.000 0.916 56 E CB 0.718 30.279 29.700 -0.232 0.000 0.989 56 E HN 0.051 nan 8.360 nan 0.000 0.432 57 E N 0.930 121.026 120.200 -0.172 0.000 2.376 57 E HA 0.120 4.473 4.350 0.004 0.000 0.254 57 E C -0.041 176.384 176.600 -0.292 0.000 1.213 57 E CA 0.168 56.502 56.400 -0.109 0.000 0.945 57 E CB 0.475 30.140 29.700 -0.057 0.000 1.057 57 E HN 0.468 nan 8.360 nan 0.000 0.479 58 H N -0.098 118.971 119.070 -0.002 0.000 2.823 58 H HA 0.242 4.801 4.556 0.005 0.000 0.222 58 H C -2.166 173.161 175.328 -0.001 0.000 1.414 58 H CA -1.371 54.676 56.048 -0.001 0.000 1.289 58 H CB 0.566 30.327 29.762 -0.001 0.000 1.970 58 H HN 0.112 nan 8.280 nan 0.000 0.517 59 P HA 0.038 nan 4.420 nan 0.000 0.266 59 P C 1.247 178.579 177.300 0.053 0.000 1.193 59 P CA 1.614 64.740 63.100 0.043 0.000 0.770 59 P CB 0.832 32.541 31.700 0.016 0.000 0.836 60 G N 1.050 109.875 108.800 0.040 0.000 2.376 60 G HA2 -0.137 3.825 3.960 0.004 0.000 0.208 60 G HA3 -0.137 3.825 3.960 0.004 0.000 0.208 60 G C -0.213 174.705 174.900 0.030 0.000 1.032 60 G CA 0.303 45.423 45.100 0.034 0.000 0.641 60 G HN 0.750 nan 8.290 nan 0.000 0.503 61 E N 0.052 120.276 120.200 0.040 0.000 2.412 61 E HA 0.609 4.962 4.350 0.004 0.000 0.279 61 E C -1.048 175.563 176.600 0.018 0.000 0.984 61 E CA -0.870 55.541 56.400 0.019 0.000 0.788 61 E CB 1.587 31.288 29.700 0.000 0.000 1.277 61 E HN 0.243 nan 8.360 nan 0.000 0.455 62 E N 2.230 122.429 120.200 -0.001 0.000 2.259 62 E HA 0.266 4.618 4.350 0.004 0.000 0.281 62 E C -1.011 175.566 176.600 -0.037 0.000 1.027 62 E CA -0.669 55.726 56.400 -0.007 0.000 0.838 62 E CB 1.111 30.807 29.700 -0.007 0.000 1.066 62 E HN 0.514 nan 8.360 nan 0.000 0.401 63 L N 5.231 126.426 121.223 -0.046 0.000 2.261 63 L HA 0.172 4.515 4.340 0.004 0.000 0.289 63 L C -0.231 176.613 176.870 -0.044 0.000 1.059 63 L CA -0.715 54.074 54.840 -0.086 0.000 0.816 63 L CB 0.722 42.718 42.059 -0.105 0.000 1.191 63 L HN 0.617 nan 8.230 nan 0.000 0.431 64 Q N 2.843 122.618 119.800 -0.041 0.000 2.373 64 Q HA 0.014 4.356 4.340 0.004 0.000 0.255 64 Q C 0.397 176.391 176.000 -0.009 0.000 0.980 64 Q CA -0.264 55.526 55.803 -0.021 0.000 0.882 64 Q CB 0.985 29.712 28.738 -0.020 0.000 1.249 64 Q HN 0.608 nan 8.270 nan 0.000 0.438 65 D N 1.187 121.590 120.400 0.004 0.000 2.123 65 D HA -0.152 4.491 4.640 0.004 0.000 0.196 65 D C 1.703 178.018 176.300 0.026 0.000 0.992 65 D CA 1.061 55.075 54.000 0.023 0.000 0.833 65 D CB 0.214 41.034 40.800 0.032 0.000 0.954 65 D HN 0.404 nan 8.370 nan 0.000 0.455 66 I N 1.270 121.848 120.570 0.014 0.000 2.286 66 I HA -0.184 3.989 4.170 0.004 0.000 0.248 66 I C 2.202 178.327 176.117 0.014 0.000 1.115 66 I CA 1.075 62.383 61.300 0.013 0.000 1.392 66 I CB -1.278 36.722 38.000 0.001 0.000 1.065 66 I HN 0.001 nan 8.210 nan 0.000 0.418 67 T N 0.310 114.865 114.554 0.001 0.000 2.708 67 T HA -0.220 4.132 4.350 0.004 0.000 0.266 67 T C 1.818 176.523 174.700 0.008 0.000 1.037 67 T CA 1.605 63.700 62.100 -0.007 0.000 1.146 67 T CB -0.213 68.633 68.868 -0.036 0.000 0.865 67 T HN 0.451 nan 8.240 nan 0.000 0.435 68 E N 0.651 120.858 120.200 0.013 0.000 2.058 68 E HA -0.181 4.171 4.350 0.004 0.000 0.194 68 E C 2.229 178.863 176.600 0.056 0.000 0.997 68 E CA 1.071 57.488 56.400 0.030 0.000 0.801 68 E CB -0.249 29.473 29.700 0.037 0.000 0.746 68 E HN 0.315 nan 8.360 nan 0.000 0.450 69 L N 0.980 122.248 121.223 0.076 0.000 1.989 69 L HA -0.178 4.164 4.340 0.004 0.000 0.211 69 L C 2.317 179.297 176.870 0.184 0.000 1.071 69 L CA 1.660 56.581 54.840 0.135 0.000 0.749 69 L CB -0.444 41.687 42.059 0.120 0.000 0.890 69 L HN 0.252 nan 8.230 nan 0.000 0.431 70 L N -1.290 119.997 121.223 0.108 0.000 2.083 70 L HA -0.234 4.109 4.340 0.004 0.000 0.209 70 L C 2.487 179.415 176.870 0.097 0.000 1.083 70 L CA 1.146 56.043 54.840 0.095 0.000 0.752 70 L CB -0.572 41.509 42.059 0.036 0.000 0.899 70 L HN 0.334 nan 8.230 nan 0.000 0.433 71 L N -0.518 120.743 121.223 0.064 0.000 2.056 71 L HA -0.143 4.200 4.340 0.004 0.000 0.207 71 L C 2.655 179.548 176.870 0.038 0.000 1.078 71 L CA 1.057 55.923 54.840 0.043 0.000 0.749 71 L CB -0.640 41.435 42.059 0.026 0.000 0.901 71 L HN 0.244 nan 8.230 nan 0.000 0.433 72 V N -3.753 116.177 119.914 0.026 0.000 2.427 72 V HA -0.271 3.852 4.120 0.004 0.000 0.248 72 V C 2.194 178.233 176.094 -0.093 0.000 1.051 72 V CA 1.250 63.520 62.300 -0.050 0.000 1.048 72 V CB -1.110 30.649 31.823 -0.106 0.000 0.666 72 V HN 0.276 nan 8.190 nan 0.000 0.456 73 Y N 1.381 121.670 120.300 -0.018 0.000 2.293 73 Y HA 0.129 4.682 4.550 0.005 0.000 0.291 73 Y C 2.833 178.724 175.900 -0.016 0.000 1.137 73 Y CA 1.667 59.754 58.100 -0.022 0.000 1.202 73 Y CB -0.536 37.911 38.460 -0.021 0.000 0.990 73 Y HN 0.326 nan 8.280 nan 0.000 0.537 74 A N 0.043 122.940 122.820 0.129 0.000 1.877 74 A HA -0.168 4.154 4.320 0.004 0.000 0.216 74 A C 2.412 180.018 177.584 0.037 0.000 1.186 74 A CA 1.791 53.869 52.037 0.069 0.000 0.620 74 A CB -1.236 17.792 19.000 0.048 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 A N -0.452 122.380 122.820 0.020 0.000 1.933 75 A HA -0.162 4.161 4.320 0.004 0.000 0.218 75 A C 2.241 179.824 177.584 -0.002 0.000 1.175 75 A CA 1.811 53.850 52.037 0.004 0.000 0.628 75 A CB -0.457 18.539 19.000 -0.006 0.000 0.814 75 A HN 0.566 nan 8.150 nan 0.000 0.444 76 R N -0.494 119.997 120.500 -0.016 0.000 2.066 76 R HA -0.068 4.275 4.340 0.004 0.000 0.232 76 R C 1.934 178.242 176.300 0.013 0.000 1.131 76 R CA 1.614 57.704 56.100 -0.017 0.000 0.955 76 R CB -0.420 29.809 30.300 -0.118 0.000 0.851 76 R HN 0.268 nan 8.270 nan 0.000 0.432 77 V N 1.420 121.355 119.914 0.035 0.000 2.332 77 V HA -0.293 3.829 4.120 0.004 0.000 0.248 77 V C 2.439 178.521 176.094 -0.020 0.000 1.055 77 V CA 1.765 64.074 62.300 0.016 0.000 1.038 77 V CB -0.522 31.322 31.823 0.035 0.000 0.651 77 V HN 0.432 nan 8.190 nan 0.000 0.450 78 Q N -0.808 118.985 119.800 -0.011 0.000 2.061 78 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 78 Q C 2.263 178.240 176.000 -0.039 0.000 0.984 78 Q CA 1.671 57.461 55.803 -0.022 0.000 0.846 78 Q CB -0.637 28.095 28.738 -0.010 0.000 0.902 78 Q HN 0.564 nan 8.270 nan 0.000 0.421 79 L N 0.153 121.357 121.223 -0.032 0.000 2.027 79 L HA -0.113 4.229 4.340 0.004 0.000 0.206 79 L C 2.253 179.062 176.870 -0.101 0.000 1.074 79 L CA 1.306 56.121 54.840 -0.043 0.000 0.745 79 L CB -0.615 41.442 42.059 -0.004 0.000 0.898 79 L HN -0.059 nan 8.230 nan 0.000 0.433 80 V N -0.113 119.727 119.914 -0.123 0.000 2.343 80 V HA -0.213 3.909 4.120 0.004 0.000 0.247 80 V C 2.591 178.513 176.094 -0.287 0.000 1.051 80 V CA 1.828 63.960 62.300 -0.280 0.000 1.036 80 V CB -0.654 30.973 31.823 -0.327 0.000 0.654 80 V HN 0.470 nan 8.190 nan 0.000 0.451 81 E N -0.013 120.078 120.200 -0.181 0.000 2.122 81 E HA -0.042 4.311 4.350 0.004 0.000 0.190 81 E C 1.882 178.416 176.600 -0.110 0.000 0.977 81 E CA 0.745 57.058 56.400 -0.145 0.000 0.820 81 E CB -0.296 29.346 29.700 -0.096 0.000 0.770 81 E HN 0.672 nan 8.360 nan 0.000 0.462 82 N N 0.081 118.726 118.700 -0.090 0.000 2.405 82 N HA -0.000 4.742 4.740 0.004 0.000 0.175 82 N C 1.554 177.022 175.510 -0.071 0.000 1.051 82 N CA 0.472 53.481 53.050 -0.067 0.000 0.899 82 N CB 1.153 39.612 38.487 -0.046 0.000 1.000 82 N HN -0.024 nan 8.380 nan 0.000 0.451 83 V N 0.637 120.495 119.914 -0.093 0.000 3.137 83 V HA 0.138 4.261 4.120 0.004 0.000 0.236 83 V C 2.013 178.032 176.094 -0.125 0.000 1.260 83 V CA 0.088 62.336 62.300 -0.087 0.000 1.244 83 V CB 0.411 32.196 31.823 -0.064 0.000 1.016 83 V HN 0.014 nan 8.190 nan 0.000 0.477 84 I N 0.360 120.807 120.570 -0.204 0.000 2.130 84 I HA -0.165 4.008 4.170 0.004 0.000 0.234 84 I C 2.485 178.478 176.117 -0.208 0.000 1.067 84 I CA 1.600 62.727 61.300 -0.289 0.000 1.339 84 I CB -0.510 37.176 38.000 -0.522 0.000 1.073 84 I HN 0.195 nan 8.210 nan 0.000 0.405 85 K N 0.586 120.841 120.400 -0.241 0.000 2.074 85 K HA -0.179 4.144 4.320 0.004 0.000 0.209 85 K C -0.348 176.204 176.600 -0.079 0.000 1.048 85 K CA 1.764 57.967 56.287 -0.140 0.000 0.926 85 K CB -1.323 31.066 32.500 -0.184 0.000 0.713 85 K HN 0.277 nan 8.250 nan 0.000 0.444 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 1.020 178.300 177.300 -0.033 0.000 1.150 86 P CA 1.469 64.539 63.100 -0.050 0.000 0.832 86 P CB 0.045 31.715 31.700 -0.050 0.000 0.787 87 A N -0.671 122.126 122.820 -0.038 0.000 1.933 87 A HA -0.145 4.177 4.320 0.004 0.000 0.218 87 A C 2.151 179.741 177.584 0.010 0.000 1.175 87 A CA 1.346 53.378 52.037 -0.008 0.000 0.628 87 A CB -1.606 17.392 19.000 -0.004 0.000 0.814 87 A HN 0.116 nan 8.150 nan 0.000 0.444 88 L N -0.887 120.332 121.223 -0.008 0.000 2.093 88 L HA -0.138 4.205 4.340 0.004 0.000 0.208 88 L C 3.027 179.901 176.870 0.006 0.000 1.085 88 L CA 0.920 55.760 54.840 0.000 0.000 0.755 88 L CB -0.497 41.565 42.059 0.006 0.000 0.904 88 L HN 0.411 nan 8.230 nan 0.000 0.435 89 A N 0.071 122.893 122.820 0.002 0.000 2.019 89 A HA -0.167 4.155 4.320 0.004 0.000 0.219 89 A C 2.280 179.870 177.584 0.009 0.000 1.164 89 A CA 1.252 53.291 52.037 0.004 0.000 0.644 89 A CB -0.423 18.575 19.000 -0.003 0.000 0.805 89 A HN 0.346 nan 8.150 nan 0.000 0.449 90 R N -1.473 119.033 120.500 0.010 0.000 2.313 90 R HA 0.160 4.503 4.340 0.004 0.000 0.199 90 R C 1.206 177.525 176.300 0.032 0.000 0.958 90 R CA 0.552 56.656 56.100 0.007 0.000 1.047 90 R CB -0.084 30.210 30.300 -0.010 0.000 0.955 90 R HN 0.697 nan 8.270 nan 0.000 0.481 91 G N 1.347 110.184 108.800 0.061 0.000 2.157 91 G HA2 -0.248 3.714 3.960 0.004 0.000 0.239 91 G HA3 -0.248 3.714 3.960 0.004 0.000 0.239 91 G C -0.315 174.722 174.900 0.227 0.000 0.982 91 G CA -0.306 44.866 45.100 0.121 0.000 0.650 91 G HN 0.376 nan 8.290 nan 0.000 0.527 92 E N -0.607 119.707 120.200 0.190 0.000 2.231 92 E HA 0.479 4.832 4.350 0.004 0.000 0.277 92 E C -0.279 176.508 176.600 0.313 0.000 0.999 92 E CA -0.902 55.677 56.400 0.299 0.000 0.827 92 E CB 0.945 30.763 29.700 0.196 0.000 1.101 92 E HN 0.274 nan 8.360 nan 0.000 0.393 93 W N 1.580 122.952 121.300 0.121 0.000 2.251 93 W HA 0.327 4.988 4.660 0.003 0.000 0.329 93 W C -0.408 176.192 176.519 0.135 0.000 1.234 93 W CA -0.332 57.096 57.345 0.138 0.000 1.228 93 W CB 0.716 30.259 29.460 0.140 0.000 1.135 93 W HN 0.151 nan 8.180 nan 0.000 0.576 94 V N 3.085 123.218 119.914 0.365 0.000 2.588 94 V HA 0.512 4.635 4.120 0.004 0.000 0.304 94 V C -0.758 175.578 176.094 0.404 0.000 1.042 94 V CA -1.194 61.292 62.300 0.309 0.000 0.877 94 V CB 1.669 33.580 31.823 0.146 0.000 0.996 94 V HN 0.217 nan 8.190 nan 0.000 0.425 95 V N 3.457 123.549 119.914 0.296 0.000 2.376 95 V HA 0.774 4.896 4.120 0.004 0.000 0.287 95 V C 0.554 176.780 176.094 0.220 0.000 1.015 95 V CA -0.274 62.164 62.300 0.230 0.000 0.834 95 V CB 1.568 33.484 31.823 0.155 0.000 1.001 95 V HN 0.984 nan 8.190 nan 0.000 0.428 96 G N 1.804 110.755 108.800 0.252 0.000 2.416 96 G HA2 0.479 4.442 3.960 0.004 0.000 0.329 96 G HA3 0.479 4.442 3.960 0.004 0.000 0.329 96 G C -0.976 174.004 174.900 0.133 0.000 1.173 96 G CA -0.333 44.913 45.100 0.243 0.000 0.929 96 G HN 0.570 nan 8.290 nan 0.000 0.475 97 D N 1.589 122.060 120.400 0.118 0.000 2.468 97 D HA 0.301 4.943 4.640 0.004 0.000 0.218 97 D C 0.473 176.834 176.300 0.102 0.000 1.155 97 D CA 0.039 54.090 54.000 0.085 0.000 0.924 97 D CB -0.279 40.560 40.800 0.065 0.000 1.029 97 D HN 0.513 nan 8.370 nan 0.000 0.515 98 R N 1.236 121.804 120.500 0.114 0.000 0.981 98 R HA -0.176 4.167 4.340 0.004 0.000 0.433 98 R C -0.938 175.490 176.300 0.214 0.000 1.362 98 R CA -0.015 56.166 56.100 0.136 0.000 1.069 98 R CB -0.798 29.550 30.300 0.082 0.000 3.202 98 R HN 0.713 nan 8.270 nan 0.000 0.525 99 H N -0.199 118.911 119.070 0.068 0.000 4.096 99 H HA 0.204 4.762 4.556 0.004 0.000 0.389 99 H C 0.161 175.501 175.328 0.020 0.000 1.525 99 H CA 0.382 56.481 56.048 0.084 0.000 1.038 99 H CB 0.433 30.284 29.762 0.148 0.000 1.365 99 H HN 0.545 nan 8.280 nan 0.000 0.780 100 D N -0.136 119.997 120.400 -0.445 0.000 2.218 100 D HA -0.141 4.502 4.640 0.004 0.000 0.204 100 D C 2.166 178.393 176.300 -0.121 0.000 0.976 100 D CA 1.391 55.194 54.000 -0.329 0.000 0.853 100 D CB 0.043 40.702 40.800 -0.234 0.000 0.939 100 D HN 0.404 nan 8.370 nan 0.000 0.481 101 M N -0.352 119.235 119.600 -0.021 0.000 2.202 101 M HA -0.183 4.299 4.480 0.004 0.000 0.262 101 M C 1.793 178.033 176.300 -0.100 0.000 1.063 101 M CA 1.125 56.408 55.300 -0.027 0.000 1.097 101 M CB 0.067 32.707 32.600 0.066 0.000 1.382 101 M HN -0.057 nan 8.290 nan 0.000 0.413 102 S N 0.155 115.851 115.700 -0.005 0.000 2.382 102 S HA -0.119 4.353 4.470 0.004 0.000 0.228 102 S C 1.836 176.418 174.600 -0.030 0.000 1.027 102 S CA 1.665 59.878 58.200 0.022 0.000 0.991 102 S CB -0.216 62.986 63.200 0.003 0.000 0.823 102 S HN 0.573 nan 8.310 nan 0.000 0.469 103 S N 1.645 117.280 115.700 -0.108 0.000 2.368 103 S HA -0.118 4.355 4.470 0.004 0.000 0.224 103 S C 1.993 176.572 174.600 -0.035 0.000 1.029 103 S CA 0.909 59.064 58.200 -0.076 0.000 0.988 103 S CB -0.313 62.779 63.200 -0.180 0.000 0.838 103 S HN 0.536 nan 8.310 nan 0.000 0.462 104 Q N 0.823 120.575 119.800 -0.080 0.000 2.124 104 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 104 Q C 2.466 178.339 176.000 -0.212 0.000 0.977 104 Q CA 1.469 57.205 55.803 -0.111 0.000 0.850 104 Q CB -0.342 28.325 28.738 -0.119 0.000 0.901 104 Q HN 0.603 nan 8.270 nan 0.000 0.429 105 A N -0.108 122.502 122.820 -0.351 0.000 1.854 105 A HA -0.135 4.188 4.320 0.004 0.000 0.214 105 A C 1.690 179.043 177.584 -0.385 0.000 1.192 105 A CA 1.035 52.748 52.037 -0.541 0.000 0.611 105 A CB -0.713 17.543 19.000 -1.240 0.000 0.832 105 A HN 0.357 nan 8.150 nan 0.000 0.442 106 Y N -0.667 119.446 120.300 -0.311 0.000 2.176 106 Y HA -0.135 4.418 4.550 0.005 0.000 0.291 106 Y C 2.868 178.687 175.900 -0.135 0.000 1.122 106 Y CA 1.559 59.519 58.100 -0.234 0.000 1.128 106 Y CB -0.136 38.312 38.460 -0.020 0.000 1.005 106 Y HN 0.253 nan 8.280 nan 0.000 0.509 107 Q N -0.403 119.460 119.800 0.105 0.000 2.137 107 Q HA 0.013 4.356 4.340 0.004 0.000 0.198 107 Q C 2.429 178.436 176.000 0.012 0.000 0.960 107 Q CA 1.339 57.194 55.803 0.085 0.000 0.847 107 Q CB -0.726 28.072 28.738 0.099 0.000 0.915 107 Q HN 0.485 nan 8.270 nan 0.000 0.448 108 G N -0.507 108.270 108.800 -0.037 0.000 2.424 108 G HA2 -0.088 3.874 3.960 0.004 0.000 0.214 108 G HA3 -0.088 3.874 3.960 0.004 0.000 0.214 108 G C 1.343 176.174 174.900 -0.114 0.000 1.202 108 G CA 0.650 45.712 45.100 -0.064 0.000 0.793 108 G HN 0.478 nan 8.290 nan 0.000 0.534 109 G N 0.554 109.237 108.800 -0.195 0.000 2.404 109 G HA2 0.193 4.155 3.960 0.004 0.000 0.213 109 G HA3 0.193 4.155 3.960 0.004 0.000 0.213 109 G C 1.763 176.475 174.900 -0.313 0.000 1.189 109 G CA 1.331 46.284 45.100 -0.244 0.000 0.796 109 G HN 0.581 nan 8.290 nan 0.000 0.532 110 G N 0.846 109.327 108.800 -0.531 0.000 2.511 110 G HA2 -0.185 3.778 3.960 0.004 0.000 0.216 110 G HA3 -0.185 3.778 3.960 0.004 0.000 0.216 110 G C 1.801 176.619 174.900 -0.138 0.000 1.218 110 G CA 0.586 45.154 45.100 -0.886 0.000 0.788 110 G HN 0.271 nan 8.290 nan 0.000 0.560 111 R N 0.320 120.854 120.500 0.057 0.000 2.307 111 R HA 0.090 4.432 4.340 0.004 0.000 0.199 111 R C 0.882 177.204 176.300 0.037 0.000 1.000 111 R CA 0.403 56.581 56.100 0.130 0.000 1.023 111 R CB -0.476 29.907 30.300 0.137 0.000 0.908 111 R HN 0.648 nan 8.270 nan 0.000 0.473 112 Q N -0.016 119.771 119.800 -0.021 0.000 2.494 112 Q HA -0.165 4.178 4.340 0.004 0.000 0.272 112 Q C -0.688 175.304 176.000 -0.014 0.000 1.145 112 Q CA 0.427 56.213 55.803 -0.028 0.000 0.943 112 Q CB -1.750 26.978 28.738 -0.017 0.000 1.338 112 Q HN 0.349 nan 8.270 nan 0.000 0.492 113 I N 0.794 121.359 120.570 -0.009 0.000 2.529 113 I HA 0.274 4.447 4.170 0.004 0.000 0.284 113 I C 1.075 177.183 176.117 -0.015 0.000 1.082 113 I CA 0.007 61.305 61.300 -0.003 0.000 1.406 113 I CB 0.897 38.904 38.000 0.012 0.000 1.405 113 I HN 0.250 nan 8.210 nan 0.000 0.548 114 A N 8.330 131.141 122.820 -0.016 0.000 2.483 114 A HA 0.204 4.526 4.320 0.004 0.000 0.238 114 A C -1.584 175.987 177.584 -0.021 0.000 1.070 114 A CA -0.856 51.169 52.037 -0.020 0.000 0.770 114 A CB -0.290 18.699 19.000 -0.018 0.000 1.008 114 A HN 0.576 nan 8.150 nan 0.000 0.497 115 P HA -0.169 nan 4.420 nan 0.000 0.216 115 P C 1.652 178.940 177.300 -0.020 0.000 1.150 115 P CA 2.100 65.186 63.100 -0.024 0.000 0.837 115 P CB 0.016 31.701 31.700 -0.026 0.000 0.786 116 S N -2.349 113.338 115.700 -0.021 0.000 2.428 116 S HA -0.084 4.388 4.470 0.004 0.000 0.230 116 S C 1.834 176.417 174.600 -0.029 0.000 1.014 116 S CA 1.528 59.715 58.200 -0.022 0.000 0.957 116 S CB -1.711 61.477 63.200 -0.020 0.000 0.784 116 S HN 0.109 nan 8.310 nan 0.000 0.499 117 T N 2.820 117.357 114.554 -0.029 0.000 2.812 117 T HA 0.113 4.466 4.350 0.004 0.000 0.264 117 T C 1.905 176.576 174.700 -0.049 0.000 1.042 117 T CA 1.245 63.322 62.100 -0.038 0.000 1.140 117 T CB -0.279 68.572 68.868 -0.029 0.000 0.870 117 T HN 0.250 nan 8.240 nan 0.000 0.445 118 M N 1.364 120.948 119.600 -0.027 0.000 2.086 118 M HA -0.078 4.405 4.480 0.004 0.000 0.261 118 M C 2.387 178.670 176.300 -0.027 0.000 1.067 118 M CA 1.439 56.733 55.300 -0.009 0.000 1.116 118 M CB -1.310 31.303 32.600 0.022 0.000 1.348 118 M HN 0.314 nan 8.290 nan 0.000 0.407 119 Q N 0.301 120.089 119.800 -0.021 0.000 2.124 119 Q HA -0.154 4.189 4.340 0.004 0.000 0.202 119 Q C 2.026 178.002 176.000 -0.040 0.000 0.977 119 Q CA 2.290 58.083 55.803 -0.017 0.000 0.850 119 Q CB 0.129 28.859 28.738 -0.012 0.000 0.901 119 Q HN 0.634 nan 8.270 nan 0.000 0.429 120 S N -0.168 115.496 115.700 -0.059 0.000 2.425 120 S HA -0.094 4.379 4.470 0.004 0.000 0.225 120 S C 1.830 176.357 174.600 -0.122 0.000 1.024 120 S CA 0.534 58.692 58.200 -0.070 0.000 0.951 120 S CB -0.253 62.913 63.200 -0.057 0.000 0.796 120 S HN 0.371 nan 8.310 nan 0.000 0.498 121 L N 2.002 123.109 121.223 -0.193 0.000 2.109 121 L HA 0.212 4.554 4.340 0.004 0.000 0.207 121 L C 2.406 179.001 176.870 -0.458 0.000 1.086 121 L CA 1.684 56.308 54.840 -0.360 0.000 0.760 121 L CB -0.811 40.954 42.059 -0.489 0.000 0.910 121 L HN 0.328 nan 8.230 nan 0.000 0.437 122 K N -0.949 119.279 120.400 -0.287 0.000 2.063 122 K HA -0.281 4.041 4.320 0.004 0.000 0.208 122 K C 2.206 178.804 176.600 -0.003 0.000 1.048 122 K CA 1.793 58.049 56.287 -0.052 0.000 0.928 122 K CB -0.103 32.451 32.500 0.089 0.000 0.713 122 K HN 0.371 nan 8.250 nan 0.000 0.442 123 Q N 0.371 120.155 119.800 -0.026 0.000 2.050 123 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 123 Q C 1.777 177.771 176.000 -0.010 0.000 0.980 123 Q CA 2.555 58.358 55.803 0.001 0.000 0.840 123 Q CB -0.625 28.109 28.738 -0.006 0.000 0.898 123 Q HN 0.289 nan 8.270 nan 0.000 0.424 124 T N 0.296 114.819 114.554 -0.052 0.000 2.720 124 T HA -0.164 4.188 4.350 0.004 0.000 0.268 124 T C 1.639 176.318 174.700 -0.035 0.000 1.037 124 T CA 1.645 63.713 62.100 -0.053 0.000 1.144 124 T CB -0.554 68.260 68.868 -0.090 0.000 0.864 124 T HN 0.485 nan 8.240 nan 0.000 0.444 125 A N 0.308 123.102 122.820 -0.044 0.000 1.903 125 A HA 0.296 4.619 4.320 0.004 0.000 0.213 125 A C 1.980 179.613 177.584 0.081 0.000 1.185 125 A CA 0.739 52.793 52.037 0.029 0.000 0.628 125 A CB -0.166 18.888 19.000 0.090 0.000 0.830 125 A HN 0.477 nan 8.150 nan 0.000 0.446 126 L N -1.868 119.425 121.223 0.117 0.000 2.858 126 L HA 0.339 4.681 4.340 0.004 0.000 0.251 126 L C 1.497 178.467 176.870 0.166 0.000 1.149 126 L CA 0.156 55.093 54.840 0.163 0.000 0.955 126 L CB -0.203 42.018 42.059 0.271 0.000 1.289 126 L HN 0.577 nan 8.230 nan 0.000 0.542 127 G N 2.545 111.411 108.800 0.110 0.000 2.596 127 G HA2 -0.403 3.559 3.960 0.004 0.000 0.295 127 G HA3 -0.403 3.559 3.960 0.004 0.000 0.295 127 G C 0.296 175.274 174.900 0.129 0.000 1.240 127 G CA 0.586 45.746 45.100 0.100 0.000 0.985 127 G HN 0.515 nan 8.290 nan 0.000 0.555 128 D N -0.036 120.444 120.400 0.133 0.000 2.342 128 D HA 0.295 4.938 4.640 0.004 0.000 0.221 128 D C 0.741 177.135 176.300 0.156 0.000 1.101 128 D CA -0.251 53.819 54.000 0.118 0.000 0.837 128 D CB -0.244 40.600 40.800 0.074 0.000 0.938 128 D HN 0.382 nan 8.370 nan 0.000 0.508 129 F N 2.821 122.822 119.950 0.086 0.000 2.578 129 F HA 0.205 4.735 4.527 0.004 0.000 0.376 129 F C 0.497 176.394 175.800 0.161 0.000 1.085 129 F CA 0.016 58.082 58.000 0.110 0.000 1.260 129 F CB 0.422 39.491 39.000 0.115 0.000 1.095 129 F HN -0.063 nan 8.300 nan 0.000 0.573 130 K N 6.280 126.353 120.400 -0.544 0.000 2.556 130 K HA 0.609 4.932 4.320 0.004 0.000 0.274 130 K C -3.266 173.060 176.600 -0.456 0.000 0.966 130 K CA -2.047 54.069 56.287 -0.286 0.000 0.865 130 K CB 1.483 33.929 32.500 -0.089 0.000 1.444 130 K HN 0.207 nan 8.250 nan 0.000 0.433 131 P HA 0.102 nan 4.420 nan 0.000 0.272 131 P C -0.467 176.664 177.300 -0.282 0.000 1.240 131 P CA -0.217 62.634 63.100 -0.414 0.000 0.791 131 P CB 0.529 31.789 31.700 -0.733 0.000 0.978 132 D N -0.409 119.852 120.400 -0.233 0.000 2.213 132 D HA 0.049 4.692 4.640 0.004 0.000 0.205 132 D C 0.475 176.643 176.300 -0.220 0.000 0.961 132 D CA 1.141 55.077 54.000 -0.106 0.000 0.853 132 D CB 0.265 41.099 40.800 0.056 0.000 0.967 132 D HN 0.127 nan 8.370 nan 0.000 0.496 133 L N -0.089 120.856 121.223 -0.464 0.000 2.434 133 L HA 0.407 4.750 4.340 0.004 0.000 0.260 133 L C -1.443 175.146 176.870 -0.468 0.000 0.983 133 L CA -0.165 54.284 54.840 -0.652 0.000 0.820 133 L CB 2.640 43.891 42.059 -1.347 0.000 1.361 133 L HN -0.313 nan 8.230 nan 0.000 0.410 134 T N 4.687 119.038 114.554 -0.338 0.000 2.921 134 T HA 0.591 4.943 4.350 0.004 0.000 0.297 134 T C -0.961 173.654 174.700 -0.142 0.000 1.013 134 T CA -0.324 61.644 62.100 -0.220 0.000 0.990 134 T CB 1.249 70.037 68.868 -0.132 0.000 1.023 134 T HN 0.483 nan 8.240 nan 0.000 0.447 135 L N 3.666 124.826 121.223 -0.106 0.000 2.276 135 L HA 0.466 4.808 4.340 0.004 0.000 0.286 135 L C -0.978 175.893 176.870 0.002 0.000 1.024 135 L CA -1.077 53.727 54.840 -0.060 0.000 0.826 135 L CB 0.679 42.688 42.059 -0.084 0.000 1.211 135 L HN 0.654 nan 8.230 nan 0.000 0.422 136 Y N 5.162 125.403 120.300 -0.098 0.000 2.367 136 Y HA 0.462 5.014 4.550 0.004 0.000 0.342 136 Y C -0.654 175.163 175.900 -0.137 0.000 0.979 136 Y CA -0.857 57.163 58.100 -0.133 0.000 1.161 136 Y CB 0.761 39.155 38.460 -0.110 0.000 1.155 136 Y HN 0.398 nan 8.280 nan 0.000 0.503 137 L N 6.837 127.651 121.223 -0.683 0.000 2.268 137 L HA 0.242 4.584 4.340 0.004 0.000 0.289 137 L C -0.288 176.013 176.870 -0.948 0.000 1.064 137 L CA -0.458 54.015 54.840 -0.611 0.000 0.824 137 L CB 0.391 42.259 42.059 -0.318 0.000 1.202 137 L HN 0.629 nan 8.230 nan 0.000 0.433 138 D N 4.019 123.877 120.400 -0.903 0.000 2.304 138 D HA 0.600 5.242 4.640 0.004 0.000 0.250 138 D C -0.785 175.352 176.300 -0.272 0.000 1.107 138 D CA 0.023 53.640 54.000 -0.638 0.000 0.885 138 D CB 1.305 41.917 40.800 -0.313 0.000 1.192 138 D HN 0.389 nan 8.370 nan 0.000 0.436 139 I N 1.978 122.460 120.570 -0.148 0.000 2.842 139 I HA 0.164 4.337 4.170 0.004 0.000 0.297 139 I C -1.332 174.772 176.117 -0.022 0.000 1.380 139 I CA -0.972 60.281 61.300 -0.079 0.000 1.018 139 I CB 2.015 39.964 38.000 -0.086 0.000 1.311 139 I HN 0.361 nan 8.210 nan 0.000 0.439 140 D N 7.499 127.890 120.400 -0.015 0.000 2.493 140 D HA 0.114 4.757 4.640 0.004 0.000 0.240 140 D C -1.791 174.511 176.300 0.003 0.000 1.142 140 D CA -0.779 53.223 54.000 0.003 0.000 0.872 140 D CB 1.339 42.136 40.800 -0.004 0.000 1.173 140 D HN 0.198 nan 8.370 nan 0.000 0.467 141 P HA -0.228 nan 4.420 nan 0.000 0.214 141 P C 1.161 178.432 177.300 -0.049 0.000 1.163 141 P CA 1.289 64.400 63.100 0.019 0.000 0.889 141 P CB 0.086 31.844 31.700 0.096 0.000 0.790 142 K N -0.539 119.847 120.400 -0.023 0.000 2.009 142 K HA -0.192 4.131 4.320 0.004 0.000 0.210 142 K C 2.019 178.588 176.600 -0.051 0.000 1.049 142 K CA 1.482 57.746 56.287 -0.038 0.000 0.929 142 K CB -0.927 31.566 32.500 -0.013 0.000 0.714 142 K HN -0.024 nan 8.250 nan 0.000 0.440 143 L N 0.960 122.161 121.223 -0.037 0.000 2.042 143 L HA -0.105 4.238 4.340 0.004 0.000 0.210 143 L C 2.170 179.010 176.870 -0.051 0.000 1.076 143 L CA 2.293 57.110 54.840 -0.038 0.000 0.749 143 L CB -1.070 40.971 42.059 -0.030 0.000 0.893 143 L HN 0.325 nan 8.230 nan 0.000 0.432 144 G N -0.517 108.248 108.800 -0.059 0.000 2.446 144 G HA2 -0.265 3.698 3.960 0.004 0.000 0.217 144 G HA3 -0.265 3.698 3.960 0.004 0.000 0.217 144 G C 1.604 176.448 174.900 -0.093 0.000 1.168 144 G CA 1.189 46.249 45.100 -0.066 0.000 0.771 144 G HN 0.441 nan 8.290 nan 0.000 0.551 145 L N -0.026 121.108 121.223 -0.149 0.000 2.109 145 L HA 0.000 4.343 4.340 0.004 0.000 0.207 145 L C 2.880 179.696 176.870 -0.090 0.000 1.086 145 L CA 0.973 55.715 54.840 -0.164 0.000 0.760 145 L CB -0.395 41.514 42.059 -0.250 0.000 0.910 145 L HN 0.302 nan 8.230 nan 0.000 0.437 146 E N -0.015 120.143 120.200 -0.069 0.000 2.110 146 E HA -0.215 4.138 4.350 0.004 0.000 0.193 146 E C 2.338 178.916 176.600 -0.037 0.000 0.988 146 E CA 0.994 57.368 56.400 -0.045 0.000 0.804 146 E CB 0.002 29.681 29.700 -0.035 0.000 0.745 146 E HN 0.422 nan 8.360 nan 0.000 0.458 147 R N 0.390 120.866 120.500 -0.039 0.000 2.073 147 R HA -0.035 4.307 4.340 0.004 0.000 0.229 147 R C 2.446 178.732 176.300 -0.024 0.000 1.120 147 R CA 0.958 57.041 56.100 -0.029 0.000 0.967 147 R CB -0.310 29.972 30.300 -0.030 0.000 0.862 147 R HN 0.093 nan 8.270 nan 0.000 0.436 148 A N 1.598 124.401 122.820 -0.029 0.000 1.892 148 A HA -0.271 4.052 4.320 0.004 0.000 0.218 148 A C 2.129 179.705 177.584 -0.014 0.000 1.188 148 A CA 1.907 53.934 52.037 -0.017 0.000 0.631 148 A CB -0.512 18.476 19.000 -0.020 0.000 0.822 148 A HN 0.172 nan 8.150 nan 0.000 0.447 149 R N 0.142 120.629 120.500 -0.022 0.000 2.117 149 R HA -0.115 4.227 4.340 0.004 0.000 0.243 149 R C 2.017 178.311 176.300 -0.011 0.000 1.143 149 R CA 2.047 58.137 56.100 -0.016 0.000 0.968 149 R CB -1.324 28.963 30.300 -0.021 0.000 0.863 149 R HN 0.405 nan 8.270 nan 0.000 0.444 150 G N -0.224 108.568 108.800 -0.013 0.000 2.470 150 G HA2 -0.223 3.739 3.960 0.004 0.000 0.220 150 G HA3 -0.223 3.739 3.960 0.004 0.000 0.220 150 G C 1.220 176.116 174.900 -0.006 0.000 1.121 150 G CA 0.667 45.761 45.100 -0.010 0.000 0.766 150 G HN 0.357 nan 8.290 nan 0.000 0.553 151 R N -0.116 120.381 120.500 -0.005 0.000 2.052 151 R HA 0.303 4.645 4.340 0.004 0.000 0.226 151 R C 1.325 177.625 176.300 -0.000 0.000 1.145 151 R CA 0.981 57.080 56.100 -0.001 0.000 0.952 151 R CB -0.090 30.211 30.300 0.002 0.000 0.847 151 R HN 0.361 nan 8.270 nan 0.000 0.431 152 G N -0.111 108.690 108.800 0.000 0.000 2.490 152 G HA2 0.055 4.018 3.960 0.004 0.000 0.308 152 G HA3 0.055 4.018 3.960 0.004 0.000 0.308 152 G C -1.668 173.233 174.900 0.002 0.000 1.286 152 G CA -0.805 44.296 45.100 0.001 0.000 0.825 152 G HN 0.105 nan 8.290 nan 0.000 0.479 153 E N -0.394 119.808 120.200 0.002 0.000 2.437 153 E HA 0.185 4.537 4.350 0.004 0.000 0.263 153 E C -0.153 176.453 176.600 0.009 0.000 1.030 153 E CA -0.182 56.220 56.400 0.003 0.000 0.934 153 E CB 0.376 30.077 29.700 0.002 0.000 0.943 153 E HN 0.313 nan 8.360 nan 0.000 0.444 154 L N 3.839 125.069 121.223 0.012 0.000 2.380 154 L HA 0.108 4.451 4.340 0.004 0.000 0.273 154 L C 0.508 177.397 176.870 0.032 0.000 1.138 154 L CA -0.688 54.166 54.840 0.024 0.000 0.832 154 L CB 0.574 42.648 42.059 0.023 0.000 1.124 154 L HN 0.678 nan 8.230 nan 0.000 0.454 155 D N 1.776 122.204 120.400 0.047 0.000 2.414 155 D HA 0.028 4.671 4.640 0.004 0.000 0.259 155 D C 1.091 177.422 176.300 0.050 0.000 1.269 155 D CA -0.479 53.547 54.000 0.043 0.000 1.028 155 D CB 0.524 41.353 40.800 0.049 0.000 1.093 155 D HN 0.396 nan 8.370 nan 0.000 0.545 156 R N -0.538 119.984 120.500 0.037 0.000 2.103 156 R HA -0.147 4.196 4.340 0.004 0.000 0.242 156 R C 2.023 178.334 176.300 0.017 0.000 1.142 156 R CA 1.583 57.699 56.100 0.027 0.000 0.960 156 R CB -0.368 29.954 30.300 0.036 0.000 0.858 156 R HN 0.638 nan 8.270 nan 0.000 0.439 157 I N 0.294 120.891 120.570 0.045 0.000 2.406 157 I HA -0.152 4.020 4.170 0.004 0.000 0.249 157 I C 1.686 177.940 176.117 0.228 0.000 1.122 157 I CA 1.108 62.428 61.300 0.033 0.000 1.431 157 I CB -0.190 37.889 38.000 0.132 0.000 1.087 157 I HN 0.238 nan 8.210 nan 0.000 0.424 158 E N 0.946 121.322 120.200 0.293 0.000 2.409 158 E HA -0.176 4.177 4.350 0.004 0.000 0.198 158 E C 1.476 178.233 176.600 0.261 0.000 1.024 158 E CA 0.686 57.301 56.400 0.359 0.000 0.861 158 E CB 0.041 29.838 29.700 0.162 0.000 0.788 158 E HN 0.395 nan 8.360 nan 0.000 0.521 159 K N -0.179 120.325 120.400 0.173 0.000 2.404 159 K HA 0.099 4.422 4.320 0.004 0.000 0.194 159 K C 0.343 177.007 176.600 0.106 0.000 1.023 159 K CA -0.143 56.209 56.287 0.108 0.000 1.094 159 K CB 0.363 32.891 32.500 0.047 0.000 0.841 159 K HN 0.025 nan 8.250 nan 0.000 0.523 160 M N 2.070 121.740 119.600 0.115 0.000 2.207 160 M HA -0.034 4.448 4.480 0.004 0.000 0.311 160 M C 0.613 177.033 176.300 0.201 0.000 1.127 160 M CA 0.290 55.571 55.300 -0.032 0.000 1.181 160 M CB 0.085 32.325 32.600 -0.601 0.000 1.409 160 M HN 0.260 nan 8.290 nan 0.000 0.461 161 D N 0.317 120.791 120.400 0.125 0.000 2.369 161 D HA -0.009 4.633 4.640 0.004 0.000 0.241 161 D C 1.015 177.498 176.300 0.304 0.000 1.271 161 D CA -0.488 53.614 54.000 0.170 0.000 0.942 161 D CB 1.032 41.894 40.800 0.104 0.000 1.129 161 D HN 0.409 nan 8.370 nan 0.000 0.476 162 I N 1.072 121.791 120.570 0.249 0.000 2.208 162 I HA -0.293 3.879 4.170 0.004 0.000 0.245 162 I C 2.594 178.875 176.117 0.273 0.000 1.097 162 I CA 1.926 63.402 61.300 0.293 0.000 1.363 162 I CB -0.733 37.361 38.000 0.156 0.000 1.051 162 I HN 0.598 nan 8.210 nan 0.000 0.413 163 S N -0.045 115.756 115.700 0.168 0.000 2.420 163 S HA -0.300 4.172 4.470 0.004 0.000 0.237 163 S C 2.177 176.818 174.600 0.068 0.000 1.023 163 S CA 1.428 59.689 58.200 0.102 0.000 0.991 163 S CB -1.526 61.715 63.200 0.068 0.000 0.792 163 S HN 0.534 nan 8.310 nan 0.000 0.488 164 F N 1.943 121.839 119.950 -0.091 0.000 2.102 164 F HA -0.001 4.528 4.527 0.003 0.000 0.298 164 F C 1.662 177.216 175.800 -0.410 0.000 1.105 164 F CA 1.319 59.142 58.000 -0.296 0.000 1.239 164 F CB -0.443 38.287 39.000 -0.449 0.000 0.991 164 F HN 0.174 nan 8.300 nan 0.000 0.474 165 F N 0.933 120.905 119.950 0.037 0.000 2.259 165 F HA -0.066 4.463 4.527 0.004 0.000 0.298 165 F C 2.326 178.047 175.800 -0.132 0.000 1.088 165 F CA 1.406 59.346 58.000 -0.099 0.000 1.358 165 F CB -0.870 38.170 39.000 0.067 0.000 1.040 165 F HN 0.025 nan 8.300 nan 0.000 0.505 166 E N 0.133 120.375 120.200 0.070 0.000 2.072 166 E HA -0.172 4.180 4.350 0.004 0.000 0.191 166 E C 2.269 178.828 176.600 -0.068 0.000 0.985 166 E CA 0.972 57.385 56.400 0.023 0.000 0.801 166 E CB -0.149 29.574 29.700 0.038 0.000 0.750 166 E HN 0.372 nan 8.360 nan 0.000 0.452 167 R N 0.343 120.750 120.500 -0.155 0.000 2.115 167 R HA -0.064 4.279 4.340 0.004 0.000 0.230 167 R C 2.300 178.434 176.300 -0.277 0.000 1.111 167 R CA 1.038 57.017 56.100 -0.202 0.000 0.976 167 R CB -0.198 29.965 30.300 -0.228 0.000 0.870 167 R HN 0.100 nan 8.270 nan 0.000 0.445 168 A N 1.157 123.723 122.820 -0.422 0.000 1.872 168 A HA -0.141 4.181 4.320 0.004 0.000 0.214 168 A C 2.131 179.622 177.584 -0.154 0.000 1.187 168 A CA 1.020 52.773 52.037 -0.473 0.000 0.614 168 A CB -0.418 18.067 19.000 -0.859 0.000 0.826 168 A HN 0.193 nan 8.150 nan 0.000 0.442 169 R N 0.039 120.538 120.500 -0.002 0.000 2.083 169 R HA -0.217 4.126 4.340 0.004 0.000 0.237 169 R C 2.207 178.556 176.300 0.081 0.000 1.137 169 R CA 1.963 58.162 56.100 0.165 0.000 0.951 169 R CB -0.368 30.013 30.300 0.136 0.000 0.851 169 R HN 0.725 nan 8.270 nan 0.000 0.434 170 E N -0.049 120.149 120.200 -0.004 0.000 2.130 170 E HA -0.281 4.071 4.350 0.004 0.000 0.196 170 E C 2.026 178.591 176.600 -0.058 0.000 0.998 170 E CA 1.424 57.809 56.400 -0.025 0.000 0.806 170 E CB -0.020 29.653 29.700 -0.046 0.000 0.738 170 E HN 0.138 nan 8.360 nan 0.000 0.459 171 R N -0.580 119.850 120.500 -0.116 0.000 2.093 171 R HA -0.058 4.284 4.340 0.004 0.000 0.224 171 R C 1.920 178.116 176.300 -0.174 0.000 1.101 171 R CA 1.451 57.452 56.100 -0.165 0.000 0.979 171 R CB -0.677 29.477 30.300 -0.243 0.000 0.877 171 R HN 0.322 nan 8.270 nan 0.000 0.441 172 Y N 0.085 120.237 120.300 -0.247 0.000 2.165 172 Y HA -0.209 4.343 4.550 0.004 0.000 0.286 172 Y C 1.951 177.575 175.900 -0.459 0.000 1.155 172 Y CA 1.486 59.314 58.100 -0.453 0.000 1.164 172 Y CB -0.086 37.937 38.460 -0.728 0.000 0.978 172 Y HN 0.015 nan 8.280 nan 0.000 0.513 173 L N -0.299 120.868 121.223 -0.093 0.000 2.083 173 L HA -0.223 4.120 4.340 0.004 0.000 0.209 173 L C 2.185 179.032 176.870 -0.040 0.000 1.083 173 L CA 1.398 56.216 54.840 -0.036 0.000 0.752 173 L CB -0.449 41.635 42.059 0.041 0.000 0.899 173 L HN 0.281 nan 8.230 nan 0.000 0.433 174 E N 0.116 120.286 120.200 -0.050 0.000 2.077 174 E HA -0.224 4.128 4.350 0.004 0.000 0.193 174 E C 2.329 178.900 176.600 -0.049 0.000 0.989 174 E CA 1.124 57.498 56.400 -0.044 0.000 0.800 174 E CB -0.151 29.518 29.700 -0.052 0.000 0.746 174 E HN 0.445 nan 8.360 nan 0.000 0.452 175 L N 0.510 121.688 121.223 -0.074 0.000 2.056 175 L HA -0.151 4.191 4.340 0.004 0.000 0.207 175 L C 2.577 179.416 176.870 -0.052 0.000 1.078 175 L CA 0.897 55.697 54.840 -0.067 0.000 0.749 175 L CB -0.425 41.581 42.059 -0.089 0.000 0.901 175 L HN 0.148 nan 8.230 nan 0.000 0.433 176 A N -0.001 122.778 122.820 -0.068 0.000 1.933 176 A HA -0.198 4.124 4.320 0.004 0.000 0.218 176 A C 2.078 179.663 177.584 0.002 0.000 1.175 176 A CA 1.720 53.742 52.037 -0.024 0.000 0.628 176 A CB -0.503 18.499 19.000 0.004 0.000 0.814 176 A HN 0.445 nan 8.150 nan 0.000 0.444 177 N N 0.223 118.921 118.700 -0.002 0.000 2.216 177 N HA -0.101 4.641 4.740 0.004 0.000 0.183 177 N C 1.800 177.310 175.510 0.000 0.000 1.017 177 N CA 1.645 54.698 53.050 0.005 0.000 0.861 177 N CB -0.177 38.312 38.487 0.004 0.000 0.986 177 N HN 0.618 nan 8.380 nan 0.000 0.428 178 S N -0.856 114.839 115.700 -0.008 0.000 2.593 178 S HA 0.058 4.531 4.470 0.004 0.000 0.217 178 S C 0.156 174.753 174.600 -0.005 0.000 0.966 178 S CA -0.154 58.041 58.200 -0.007 0.000 0.914 178 S CB 0.385 63.578 63.200 -0.013 0.000 0.776 178 S HN 0.025 nan 8.310 nan 0.000 0.523 179 D N 0.939 121.336 120.400 -0.006 0.000 2.492 179 D HA 0.311 4.953 4.640 0.004 0.000 0.248 179 D C -0.412 175.888 176.300 -0.000 0.000 1.101 179 D CA -0.410 53.586 54.000 -0.006 0.000 0.840 179 D CB 1.769 42.560 40.800 -0.014 0.000 1.209 179 D HN -0.169 nan 8.370 nan 0.000 0.524 180 D N 1.087 121.491 120.400 0.007 0.000 2.264 180 D HA -0.123 4.520 4.640 0.004 0.000 0.208 180 D C 1.516 177.826 176.300 0.017 0.000 0.966 180 D CA 0.826 54.837 54.000 0.019 0.000 0.864 180 D CB 0.134 40.951 40.800 0.029 0.000 0.933 180 D HN 0.395 nan 8.370 nan 0.000 0.499 181 S N -0.479 115.217 115.700 -0.006 0.000 2.634 181 S HA 0.206 4.678 4.470 0.004 0.000 0.221 181 S C 0.373 174.916 174.600 -0.096 0.000 0.952 181 S CA -0.510 57.663 58.200 -0.044 0.000 0.930 181 S CB 0.113 63.284 63.200 -0.047 0.000 0.780 181 S HN -0.125 nan 8.310 nan 0.000 0.498 182 V N 1.390 121.272 119.914 -0.054 0.000 2.588 182 V HA 0.578 4.700 4.120 0.004 0.000 0.304 182 V C -0.584 175.502 176.094 -0.014 0.000 1.042 182 V CA -0.712 61.563 62.300 -0.043 0.000 0.877 182 V CB 1.770 33.583 31.823 -0.016 0.000 0.996 182 V HN 0.235 nan 8.190 nan 0.000 0.425 183 V N 5.360 125.265 119.914 -0.014 0.000 2.656 183 V HA 0.511 4.633 4.120 0.004 0.000 0.307 183 V C -0.173 175.943 176.094 0.038 0.000 1.051 183 V CA -0.514 61.791 62.300 0.007 0.000 0.893 183 V CB 1.965 33.778 31.823 -0.017 0.000 0.999 183 V HN 0.918 nan 8.190 nan 0.000 0.426 184 M N 5.646 125.279 119.600 0.056 0.000 2.264 184 M HA 0.586 5.068 4.480 0.004 0.000 0.352 184 M C -1.509 174.776 176.300 -0.026 0.000 1.173 184 M CA -0.356 54.979 55.300 0.058 0.000 1.075 184 M CB 0.903 33.578 32.600 0.124 0.000 1.621 184 M HN 0.429 nan 8.290 nan 0.000 0.457 185 I N 3.313 123.819 120.570 -0.105 0.000 2.530 185 I HA 0.311 4.483 4.170 0.004 0.000 0.297 185 I C -0.563 175.461 176.117 -0.155 0.000 1.011 185 I CA -0.549 60.684 61.300 -0.112 0.000 1.107 185 I CB 1.676 39.607 38.000 -0.115 0.000 1.285 185 I HN 0.614 nan 8.210 nan 0.000 0.436 186 D N 4.447 124.785 120.400 -0.104 0.000 2.339 186 D HA 0.378 5.021 4.640 0.004 0.000 0.241 186 D C 0.574 176.811 176.300 -0.105 0.000 1.183 186 D CA -0.144 53.796 54.000 -0.100 0.000 0.859 186 D CB 1.627 42.391 40.800 -0.059 0.000 1.067 186 D HN 0.641 nan 8.370 nan 0.000 0.484 187 A N 3.453 126.195 122.820 -0.130 0.000 2.218 187 A HA 0.272 4.594 4.320 0.004 0.000 0.209 187 A C 1.831 179.369 177.584 -0.077 0.000 1.168 187 A CA 0.759 52.729 52.037 -0.111 0.000 0.804 187 A CB 0.027 18.943 19.000 -0.140 0.000 0.834 187 A HN 0.579 nan 8.150 nan 0.000 0.482 188 A N -0.379 122.401 122.820 -0.066 0.000 2.066 188 A HA 0.032 4.355 4.320 0.004 0.000 0.218 188 A C 1.398 178.959 177.584 -0.038 0.000 1.157 188 A CA 0.480 52.489 52.037 -0.046 0.000 0.670 188 A CB -0.198 18.780 19.000 -0.038 0.000 0.804 188 A HN 0.667 nan 8.150 nan 0.000 0.453 189 Q N 0.348 120.124 119.800 -0.041 0.000 2.544 189 Q HA 0.345 4.687 4.340 0.004 0.000 0.194 189 Q C 0.528 176.509 176.000 -0.032 0.000 1.104 189 Q CA 0.125 55.908 55.803 -0.033 0.000 1.131 189 Q CB 0.253 28.971 28.738 -0.033 0.000 1.210 189 Q HN 0.551 nan 8.270 nan 0.000 0.639 190 S N -0.987 114.698 115.700 -0.026 0.000 2.652 190 S HA 0.250 4.722 4.470 0.004 0.000 0.270 190 S C 1.131 175.716 174.600 -0.025 0.000 1.243 190 S CA -0.700 57.486 58.200 -0.023 0.000 0.999 190 S CB 0.463 63.652 63.200 -0.018 0.000 0.973 190 S HN 0.604 nan 8.310 nan 0.000 0.544 191 I N 0.990 121.547 120.570 -0.022 0.000 2.248 191 I HA -0.257 3.915 4.170 0.004 0.000 0.248 191 I C 2.322 178.427 176.117 -0.019 0.000 1.107 191 I CA 1.738 63.025 61.300 -0.021 0.000 1.373 191 I CB -0.426 37.563 38.000 -0.018 0.000 1.055 191 I HN 0.723 nan 8.210 nan 0.000 0.418 192 E N 0.187 120.377 120.200 -0.017 0.000 2.046 192 E HA -0.204 4.149 4.350 0.004 0.000 0.190 192 E C 2.215 178.806 176.600 -0.016 0.000 0.982 192 E CA 0.869 57.261 56.400 -0.014 0.000 0.800 192 E CB -0.207 29.486 29.700 -0.012 0.000 0.756 192 E HN 0.383 nan 8.360 nan 0.000 0.449 193 Q N 0.355 120.144 119.800 -0.018 0.000 2.084 193 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 193 Q C 2.427 178.413 176.000 -0.024 0.000 0.978 193 Q CA 1.154 56.946 55.803 -0.019 0.000 0.844 193 Q CB -0.522 28.203 28.738 -0.021 0.000 0.898 193 Q HN 0.225 nan 8.270 nan 0.000 0.426 194 V N 0.901 120.797 119.914 -0.030 0.000 2.237 194 V HA -0.249 3.874 4.120 0.004 0.000 0.245 194 V C 2.377 178.453 176.094 -0.030 0.000 1.046 194 V CA 2.225 64.503 62.300 -0.038 0.000 1.007 194 V CB -1.174 30.622 31.823 -0.045 0.000 0.638 194 V HN 0.371 nan 8.190 nan 0.000 0.445 195 T N 0.591 115.130 114.554 -0.024 0.000 2.653 195 T HA -0.285 4.068 4.350 0.004 0.000 0.268 195 T C 2.013 176.705 174.700 -0.013 0.000 1.035 195 T CA 1.994 64.084 62.100 -0.018 0.000 1.154 195 T CB -0.535 68.325 68.868 -0.014 0.000 0.862 195 T HN 0.596 nan 8.240 nan 0.000 0.441 196 A N 1.771 124.584 122.820 -0.012 0.000 1.933 196 A HA -0.140 4.182 4.320 0.004 0.000 0.218 196 A C 2.083 179.664 177.584 -0.005 0.000 1.175 196 A CA 1.795 53.827 52.037 -0.007 0.000 0.628 196 A CB -0.532 18.463 19.000 -0.007 0.000 0.814 196 A HN 0.399 nan 8.150 nan 0.000 0.444 197 D N -0.056 120.338 120.400 -0.011 0.000 2.149 197 D HA -0.048 4.594 4.640 0.004 0.000 0.201 197 D C 1.836 178.132 176.300 -0.007 0.000 0.972 197 D CA 0.848 54.842 54.000 -0.009 0.000 0.835 197 D CB -0.325 40.463 40.800 -0.020 0.000 0.966 197 D HN 0.523 nan 8.370 nan 0.000 0.476 198 I N 0.547 121.108 120.570 -0.014 0.000 2.179 198 I HA -0.219 3.953 4.170 0.004 0.000 0.242 198 I C 2.633 178.755 176.117 0.008 0.000 1.088 198 I CA 0.854 62.147 61.300 -0.012 0.000 1.357 198 I CB -0.136 37.852 38.000 -0.020 0.000 1.051 198 I HN -0.100 nan 8.210 nan 0.000 0.409 199 R N 0.832 121.337 120.500 0.008 0.000 2.091 199 R HA -0.166 4.176 4.340 0.004 0.000 0.238 199 R C 2.504 178.822 176.300 0.030 0.000 1.136 199 R CA 1.531 57.641 56.100 0.017 0.000 0.959 199 R CB -0.060 30.245 30.300 0.008 0.000 0.856 199 R HN 0.286 nan 8.270 nan 0.000 0.437 200 R N -0.492 120.023 120.500 0.025 0.000 2.062 200 R HA -0.032 4.310 4.340 0.004 0.000 0.229 200 R C 2.349 178.681 176.300 0.053 0.000 1.128 200 R CA 1.222 57.342 56.100 0.033 0.000 0.960 200 R CB -0.322 29.991 30.300 0.023 0.000 0.855 200 R HN 0.222 nan 8.270 nan 0.000 0.432 201 A N 1.322 124.171 122.820 0.047 0.000 1.908 201 A HA -0.194 4.129 4.320 0.004 0.000 0.218 201 A C 2.068 179.723 177.584 0.118 0.000 1.181 201 A CA 1.252 53.327 52.037 0.063 0.000 0.627 201 A CB -0.530 18.486 19.000 0.026 0.000 0.818 201 A HN 0.219 nan 8.150 nan 0.000 0.445 202 L N -0.727 120.561 121.223 0.108 0.000 2.056 202 L HA -0.154 4.189 4.340 0.004 0.000 0.207 202 L C 2.484 179.495 176.870 0.236 0.000 1.078 202 L CA 2.555 57.505 54.840 0.184 0.000 0.749 202 L CB -0.837 41.295 42.059 0.121 0.000 0.901 202 L HN 0.479 nan 8.230 nan 0.000 0.433 203 Q N -0.322 119.560 119.800 0.136 0.000 2.030 203 Q HA -0.224 4.119 4.340 0.004 0.000 0.204 203 Q C 1.925 177.989 176.000 0.106 0.000 0.986 203 Q CA 2.251 58.114 55.803 0.099 0.000 0.843 203 Q CB -0.294 28.478 28.738 0.056 0.000 0.904 203 Q HN 0.533 nan 8.270 nan 0.000 0.420 204 D N -1.013 119.456 120.400 0.116 0.000 2.103 204 D HA -0.206 4.437 4.640 0.004 0.000 0.190 204 D C 1.431 177.813 176.300 0.136 0.000 0.997 204 D CA 1.382 55.446 54.000 0.106 0.000 0.833 204 D CB -0.766 40.100 40.800 0.110 0.000 0.961 204 D HN 0.441 nan 8.370 nan 0.000 0.447 205 W N 1.763 123.081 121.300 0.030 0.000 2.325 205 W HA -0.185 4.477 4.660 0.004 0.000 0.299 205 W C 2.113 178.668 176.519 0.059 0.000 1.215 205 W CA 1.292 58.661 57.345 0.040 0.000 1.244 205 W CB -0.481 29.004 29.460 0.042 0.000 1.140 205 W HN -0.049 nan 8.180 nan 0.000 0.523 206 L N -0.101 121.080 121.223 -0.071 0.000 2.046 206 L HA -0.245 4.097 4.340 0.004 0.000 0.208 206 L C 2.621 179.361 176.870 -0.217 0.000 1.077 206 L CA 1.699 56.395 54.840 -0.240 0.000 0.747 206 L CB -1.101 40.947 42.059 -0.019 0.000 0.896 206 L HN -0.140 nan 8.230 nan 0.000 0.432 207 S N -0.920 114.713 115.700 -0.112 0.000 2.371 207 S HA -0.143 4.329 4.470 0.004 0.000 0.224 207 S C 1.204 175.740 174.600 -0.107 0.000 1.029 207 S CA 0.886 59.035 58.200 -0.084 0.000 0.978 207 S CB -0.176 63.002 63.200 -0.036 0.000 0.833 207 S HN 0.449 nan 8.310 nan 0.000 0.466 208 Q N 1.343 121.070 119.800 -0.120 0.000 3.179 208 Q HA 0.289 4.632 4.340 0.004 0.000 0.328 208 Q C -1.338 174.545 176.000 -0.196 0.000 1.336 208 Q CA -0.033 55.707 55.803 -0.106 0.000 0.939 208 Q CB 0.012 28.730 28.738 -0.033 0.000 1.658 208 Q HN 0.118 nan 8.270 nan 0.000 0.486 209 V N 1.711 121.500 119.914 -0.209 0.000 2.653 209 V HA 0.430 4.553 4.120 0.004 0.000 0.298 209 V C -0.680 175.334 176.094 -0.133 0.000 1.097 209 V CA -0.878 61.285 62.300 -0.229 0.000 0.908 209 V CB 1.781 33.360 31.823 -0.406 0.000 1.024 209 V HN 0.535 nan 8.190 nan 0.000 0.435 210 N N 0.000 118.647 118.700 -0.088 0.000 1.763 210 N HA 0.000 4.742 4.740 0.004 0.000 0.220 210 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 210 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667