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 5mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 I N 1.120 121.632 120.570 -0.098 0.000 2.793 2 I HA 0.477 4.646 4.170 -0.001 0.000 0.313 2 I C -0.376 175.712 176.117 -0.049 0.000 0.998 2 I CA -0.018 61.242 61.300 -0.068 0.000 1.140 2 I CB 1.916 39.855 38.000 -0.102 0.000 1.327 2 I HN 0.797 nan 8.210 nan 0.000 0.491 3 E N 4.673 124.859 120.200 -0.023 0.000 2.216 3 E HA 0.479 4.829 4.350 -0.001 0.000 0.279 3 E C -1.330 175.270 176.600 0.001 0.000 0.997 3 E CA -0.444 55.952 56.400 -0.008 0.000 0.817 3 E CB 0.928 30.628 29.700 0.001 0.000 1.096 3 E HN 0.383 nan 8.360 nan 0.000 0.393 4 I N 5.082 125.664 120.570 0.020 0.000 2.382 4 I HA 0.166 4.336 4.170 -0.001 0.000 0.286 4 I C 0.802 176.959 176.117 0.067 0.000 1.002 4 I CA -0.506 60.825 61.300 0.052 0.000 1.135 4 I CB 1.644 39.694 38.000 0.084 0.000 1.288 4 I HN 0.599 nan 8.210 nan 0.000 0.448 5 K N 2.124 122.567 120.400 0.071 0.000 2.166 5 K HA 0.007 4.327 4.320 -0.001 0.000 0.201 5 K C 0.207 176.860 176.600 0.088 0.000 1.052 5 K CA 0.604 56.931 56.287 0.066 0.000 0.969 5 K CB 0.237 32.766 32.500 0.048 0.000 0.761 5 K HN 0.466 nan 8.250 nan 0.000 0.459 6 D N 2.130 122.616 120.400 0.145 0.000 2.411 6 D HA 0.058 4.698 4.640 -0.001 0.000 0.225 6 D C -0.768 175.602 176.300 0.117 0.000 1.156 6 D CA -0.020 54.067 54.000 0.145 0.000 0.874 6 D CB 0.596 41.536 40.800 0.233 0.000 1.034 6 D HN -0.118 nan 8.370 nan 0.000 0.502 7 K N 3.958 124.392 120.400 0.056 0.000 2.278 7 K HA 0.062 4.382 4.320 -0.001 0.000 0.237 7 K C 1.183 177.768 176.600 -0.025 0.000 1.229 7 K CA -0.336 55.969 56.287 0.031 0.000 1.155 7 K CB 0.625 33.150 32.500 0.042 0.000 1.590 7 K HN 0.312 nan 8.250 nan 0.000 0.290 8 Q N 0.386 120.117 119.800 -0.115 0.000 2.389 8 Q HA -0.151 4.189 4.340 -0.001 0.000 0.213 8 Q C 0.980 176.932 176.000 -0.079 0.000 0.989 8 Q CA 1.220 56.922 55.803 -0.169 0.000 0.891 8 Q CB -0.003 28.500 28.738 -0.392 0.000 0.923 8 Q HN 0.553 nan 8.270 nan 0.000 0.455 9 L N -0.169 121.037 121.223 -0.028 0.000 3.110 9 L HA 0.141 4.481 4.340 -0.001 0.000 0.266 9 L C 1.445 178.343 176.870 0.046 0.000 1.257 9 L CA -0.201 54.648 54.840 0.013 0.000 1.038 9 L CB 0.122 42.196 42.059 0.024 0.000 1.395 9 L HN -0.042 nan 8.230 nan 0.000 0.566 10 T N 0.611 115.187 114.554 0.035 0.000 2.653 10 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 10 T C 1.649 176.385 174.700 0.060 0.000 1.037 10 T CA 2.117 64.246 62.100 0.048 0.000 1.159 10 T CB -0.172 68.716 68.868 0.034 0.000 0.859 10 T HN 0.618 nan 8.240 nan 0.000 0.449 11 G N 0.090 108.922 108.800 0.055 0.000 3.337 11 G HA2 0.487 4.447 3.960 -0.001 0.000 0.246 11 G HA3 0.487 4.447 3.960 -0.001 0.000 0.246 11 G C 0.170 175.117 174.900 0.078 0.000 1.131 11 G CA -0.361 44.775 45.100 0.060 0.000 0.773 11 G HN 0.365 nan 8.290 nan 0.000 0.544 12 L N 0.454 121.738 121.223 0.101 0.000 2.379 12 L HA 0.569 4.909 4.340 -0.001 0.000 0.269 12 L C 0.356 177.342 176.870 0.193 0.000 1.084 12 L CA -0.820 54.100 54.840 0.134 0.000 0.802 12 L CB 1.330 43.469 42.059 0.134 0.000 1.175 12 L HN 0.011 nan 8.230 nan 0.000 0.448 13 R N 1.923 122.543 120.500 0.199 0.000 2.711 13 R HA 0.725 5.065 4.340 -0.001 0.000 0.284 13 R C -1.187 175.304 176.300 0.318 0.000 0.968 13 R CA -0.581 55.641 56.100 0.202 0.000 0.924 13 R CB 2.008 32.380 30.300 0.121 0.000 1.162 13 R HN 0.488 nan 8.270 nan 0.000 0.465 14 F N 0.282 120.302 119.950 0.116 0.000 2.662 14 F HA 0.683 5.210 4.527 -0.001 0.000 0.312 14 F C -1.124 174.687 175.800 0.019 0.000 1.113 14 F CA -1.615 56.448 58.000 0.104 0.000 0.951 14 F CB 1.145 40.210 39.000 0.107 0.000 1.344 14 F HN 0.447 nan 8.300 nan 0.000 0.462 15 I N -0.133 120.427 120.570 -0.016 0.000 2.569 15 I HA 0.614 4.784 4.170 -0.001 0.000 0.296 15 I C -1.503 174.642 176.117 0.046 0.000 1.028 15 I CA -0.602 60.627 61.300 -0.118 0.000 1.082 15 I CB 2.066 39.931 38.000 -0.225 0.000 1.264 15 I HN 0.573 nan 8.210 nan 0.000 0.429 16 D N 6.597 126.993 120.400 -0.006 0.000 2.485 16 D HA 0.446 5.086 4.640 -0.001 0.000 0.221 16 D C -0.692 175.550 176.300 -0.097 0.000 1.112 16 D CA -0.134 53.873 54.000 0.011 0.000 0.911 16 D CB 0.771 41.605 40.800 0.055 0.000 1.019 16 D HN 0.508 nan 8.370 nan 0.000 0.516 17 L N 3.287 124.454 121.223 -0.093 0.000 2.325 17 L HA 0.372 4.712 4.340 -0.001 0.000 0.279 17 L C 0.278 177.121 176.870 -0.045 0.000 1.054 17 L CA -0.969 53.766 54.840 -0.176 0.000 0.804 17 L CB 0.621 42.590 42.059 -0.150 0.000 1.200 17 L HN 0.398 nan 8.230 nan 0.000 0.436 18 F N 0.704 120.584 119.950 -0.116 0.000 3.039 18 F HA -0.276 4.250 4.527 -0.001 0.000 0.287 18 F C 1.525 177.293 175.800 -0.053 0.000 0.956 18 F CA 0.512 58.462 58.000 -0.084 0.000 0.971 18 F CB -1.754 37.218 39.000 -0.046 0.000 0.943 18 F HN 0.644 nan 8.300 nan 0.000 0.766 19 A N 0.361 123.164 122.820 -0.028 0.000 1.903 19 A HA 0.172 4.492 4.320 -0.001 0.000 0.219 19 A C 2.544 180.208 177.584 0.133 0.000 1.191 19 A CA 2.527 54.557 52.037 -0.011 0.000 0.638 19 A CB -1.108 17.691 19.000 -0.335 0.000 0.823 19 A HN 2.071 nan 8.150 nan 0.000 0.451 20 G N -1.309 107.555 108.800 0.106 0.000 2.611 20 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.301 20 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.301 20 G C 0.792 175.843 174.900 0.252 0.000 1.233 20 G CA 0.476 45.668 45.100 0.153 0.000 0.993 20 G HN 0.811 nan 8.290 nan 0.000 0.553 21 L N 2.023 123.384 121.223 0.231 0.000 2.465 21 L HA 0.335 4.675 4.340 -0.001 0.000 0.224 21 L C 2.255 179.453 176.870 0.547 0.000 1.145 21 L CA 1.183 56.217 54.840 0.323 0.000 0.834 21 L CB -0.433 41.644 42.059 0.030 0.000 0.944 21 L HN 2.025 nan 8.230 nan 0.000 0.451 22 G N -0.782 108.308 108.800 0.484 0.000 2.140 22 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.211 22 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.211 22 G C 0.812 175.892 174.900 0.299 0.000 1.013 22 G CA 0.031 45.376 45.100 0.408 0.000 0.705 22 G HN 0.404 nan 8.290 nan 0.000 0.508 23 G N -0.021 108.938 108.800 0.266 0.000 2.442 23 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.219 23 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.219 23 G C 1.435 176.326 174.900 -0.015 0.000 1.141 23 G CA 1.518 46.660 45.100 0.069 0.000 0.763 23 G HN 0.497 nan 8.290 nan 0.000 0.554 24 F N 0.300 120.251 119.950 0.002 0.000 2.234 24 F HA 0.132 4.659 4.527 -0.001 0.000 0.299 24 F C 2.753 178.536 175.800 -0.029 0.000 1.087 24 F CA 1.131 59.094 58.000 -0.062 0.000 1.340 24 F CB -0.015 38.943 39.000 -0.070 0.000 1.031 24 F HN -0.002 nan 8.300 nan 0.000 0.500 25 R N 0.556 121.199 120.500 0.238 0.000 2.066 25 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 25 R C 2.228 178.627 176.300 0.165 0.000 1.131 25 R CA 1.280 57.514 56.100 0.224 0.000 0.955 25 R CB -0.579 29.711 30.300 -0.017 0.000 0.851 25 R HN 0.294 nan 8.270 nan 0.000 0.432 26 L N 0.352 121.667 121.223 0.153 0.000 2.013 26 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 26 L C 2.736 179.620 176.870 0.023 0.000 1.073 26 L CA 1.651 56.563 54.840 0.121 0.000 0.753 26 L CB -0.646 41.432 42.059 0.032 0.000 0.890 26 L HN 0.326 nan 8.230 nan 0.000 0.432 27 A N 0.004 122.793 122.820 -0.052 0.000 1.845 27 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 27 A C 2.185 179.738 177.584 -0.052 0.000 1.195 27 A CA 1.529 53.515 52.037 -0.085 0.000 0.616 27 A CB -0.790 18.123 19.000 -0.146 0.000 0.832 27 A HN 0.351 nan 8.150 nan 0.000 0.443 28 L N -0.794 120.369 121.223 -0.099 0.000 2.141 28 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 28 L C 2.486 179.324 176.870 -0.053 0.000 1.094 28 L CA 1.543 56.266 54.840 -0.195 0.000 0.763 28 L CB -0.913 40.732 42.059 -0.690 0.000 0.908 28 L HN 0.550 nan 8.230 nan 0.000 0.437 29 E N 0.222 120.464 120.200 0.069 0.000 2.106 29 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 29 E C 2.207 178.866 176.600 0.099 0.000 0.984 29 E CA 1.444 57.937 56.400 0.155 0.000 0.806 29 E CB 0.065 29.890 29.700 0.209 0.000 0.750 29 E HN 0.488 nan 8.360 nan 0.000 0.458 30 S N -0.315 115.423 115.700 0.063 0.000 2.500 30 S HA -0.114 4.356 4.470 -0.001 0.000 0.239 30 S C 1.839 176.471 174.600 0.054 0.000 0.989 30 S CA 0.654 58.883 58.200 0.049 0.000 0.951 30 S CB -0.237 62.974 63.200 0.019 0.000 0.759 30 S HN 0.249 nan 8.310 nan 0.000 0.523 31 C N 0.855 120.186 119.300 0.051 0.000 2.791 31 C HA 0.659 5.118 4.460 -0.001 0.000 0.270 31 C C 2.013 177.035 174.990 0.053 0.000 1.257 31 C CA -0.186 58.864 59.018 0.054 0.000 1.699 31 C CB -0.921 26.844 27.740 0.042 0.000 1.904 31 C HN 0.851 nan 8.230 nan 0.000 0.603 32 G N 0.447 109.291 108.800 0.073 0.000 2.179 32 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.220 32 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.220 32 G C 0.187 175.157 174.900 0.117 0.000 0.990 32 G CA 0.160 45.311 45.100 0.084 0.000 0.646 32 G HN 0.808 nan 8.290 nan 0.000 0.517 33 A N -0.191 122.722 122.820 0.154 0.000 2.296 33 A HA 0.725 5.044 4.320 -0.001 0.000 0.264 33 A C 0.372 178.163 177.584 0.345 0.000 1.097 33 A CA 0.610 52.800 52.037 0.256 0.000 0.811 33 A CB 0.669 19.837 19.000 0.281 0.000 1.072 33 A HN 0.642 nan 8.150 nan 0.000 0.495 34 E N -0.685 119.706 120.200 0.319 0.000 2.238 34 E HA 0.443 4.792 4.350 -0.001 0.000 0.267 34 E C -1.539 174.965 176.600 -0.159 0.000 0.887 34 E CA -0.634 55.848 56.400 0.136 0.000 0.769 34 E CB 1.748 31.491 29.700 0.072 0.000 1.187 34 E HN 0.710 nan 8.360 nan 0.000 0.416 35 C N 5.032 124.123 119.300 -0.348 0.000 2.295 35 C HA 0.333 4.792 4.460 -0.001 0.000 0.331 35 C C 0.817 175.616 174.990 -0.318 0.000 1.280 35 C CA -0.861 57.730 59.018 -0.713 0.000 1.746 35 C CB -0.485 26.885 27.740 -0.617 0.000 2.328 35 C HN 0.134 nan 8.230 nan 0.000 0.521 36 V N 4.541 124.293 119.914 -0.271 0.000 3.477 36 V HA 0.457 4.577 4.120 -0.001 0.000 0.297 36 V C -0.816 175.285 176.094 0.011 0.000 1.433 36 V CA -0.429 61.817 62.300 -0.092 0.000 1.052 36 V CB -0.677 31.122 31.823 -0.040 0.000 0.895 36 V HN 0.426 nan 8.190 nan 0.000 0.438 37 Y N 0.520 120.694 120.300 -0.210 0.000 2.522 37 Y HA 0.618 5.168 4.550 -0.001 0.000 0.326 37 Y C -1.018 174.765 175.900 -0.195 0.000 1.198 37 Y CA -0.007 57.986 58.100 -0.179 0.000 1.112 37 Y CB 1.597 39.944 38.460 -0.189 0.000 1.342 37 Y HN 0.280 nan 8.280 nan 0.000 0.460 38 S N 5.160 120.364 115.700 -0.826 0.000 2.541 38 S HA 0.620 5.089 4.470 -0.001 0.000 0.271 38 S C -2.060 172.033 174.600 -0.845 0.000 1.133 38 S CA -0.919 56.907 58.200 -0.623 0.000 0.876 38 S CB 2.297 65.254 63.200 -0.405 0.000 1.105 38 S HN 0.799 nan 8.310 nan 0.000 0.470 39 N N 0.592 118.945 118.700 -0.579 0.000 2.235 39 N HA 0.608 5.347 4.740 -0.001 0.000 0.293 39 N C -1.904 173.375 175.510 -0.385 0.000 1.083 39 N CA -0.132 52.636 53.050 -0.469 0.000 0.801 39 N CB 2.381 40.652 38.487 -0.361 0.000 1.559 39 N HN 0.912 nan 8.380 nan 0.000 0.472 40 E N 2.389 122.420 120.200 -0.282 0.000 2.649 40 E HA 0.172 4.522 4.350 -0.001 0.000 0.308 40 E C -0.732 175.884 176.600 0.026 0.000 1.017 40 E CA -0.614 55.695 56.400 -0.151 0.000 0.848 40 E CB -0.173 29.429 29.700 -0.163 0.000 1.240 40 E HN 0.512 nan 8.360 nan 0.000 0.421 41 W N 4.335 125.584 121.300 -0.085 0.000 3.211 41 W HA 0.426 5.085 4.660 -0.000 0.000 0.292 41 W C -0.180 176.313 176.519 -0.044 0.000 1.268 41 W CA -0.023 57.286 57.345 -0.060 0.000 1.702 41 W CB -0.256 29.184 29.460 -0.032 0.000 1.092 41 W HN 0.489 nan 8.180 nan 0.000 0.643 42 D N 2.831 123.391 120.400 0.267 0.000 2.343 42 D HA -0.018 4.622 4.640 -0.001 0.000 0.255 42 D C 1.260 177.535 176.300 -0.041 0.000 1.187 42 D CA 0.162 54.196 54.000 0.057 0.000 0.875 42 D CB 1.459 42.345 40.800 0.143 0.000 1.136 42 D HN 0.021 nan 8.370 nan 0.000 0.469 43 K N 3.369 123.656 120.400 -0.189 0.000 2.052 43 K HA -0.272 4.048 4.320 -0.001 0.000 0.215 43 K C 1.330 177.739 176.600 -0.318 0.000 1.053 43 K CA 1.763 57.852 56.287 -0.331 0.000 0.934 43 K CB -0.103 32.035 32.500 -0.603 0.000 0.717 43 K HN 0.526 nan 8.250 nan 0.000 0.450 44 Y N -0.101 120.171 120.300 -0.046 0.000 2.242 44 Y HA -0.054 4.496 4.550 -0.001 0.000 0.291 44 Y C 2.368 178.200 175.900 -0.113 0.000 1.137 44 Y CA 0.905 58.936 58.100 -0.116 0.000 1.181 44 Y CB -0.571 37.718 38.460 -0.284 0.000 0.989 44 Y HN 0.199 nan 8.280 nan 0.000 0.527 45 A N 0.082 122.944 122.820 0.069 0.000 1.930 45 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 45 A C 2.097 179.752 177.584 0.119 0.000 1.175 45 A CA 1.584 53.668 52.037 0.079 0.000 0.627 45 A CB -0.647 18.402 19.000 0.081 0.000 0.815 45 A HN 0.521 nan 8.150 nan 0.000 0.443 46 Q N -0.495 119.346 119.800 0.068 0.000 2.170 46 Q HA -0.196 4.144 4.340 -0.001 0.000 0.203 46 Q C 1.918 177.998 176.000 0.133 0.000 0.976 46 Q CA 1.580 57.423 55.803 0.066 0.000 0.858 46 Q CB -0.155 28.584 28.738 0.002 0.000 0.907 46 Q HN 0.770 nan 8.270 nan 0.000 0.433 47 E N -0.170 120.113 120.200 0.137 0.000 2.051 47 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 47 E C 2.116 178.838 176.600 0.204 0.000 0.991 47 E CA 1.657 58.163 56.400 0.177 0.000 0.799 47 E CB 0.032 29.895 29.700 0.272 0.000 0.748 47 E HN 0.245 nan 8.360 nan 0.000 0.449 48 V N -0.038 120.027 119.914 0.252 0.000 2.307 48 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 48 V C 2.124 178.345 176.094 0.211 0.000 1.045 48 V CA 1.648 64.068 62.300 0.201 0.000 1.024 48 V CB -1.037 30.910 31.823 0.206 0.000 0.651 48 V HN 0.207 nan 8.190 nan 0.000 0.449 49 Y N 1.451 121.866 120.300 0.191 0.000 2.114 49 Y HA -0.298 4.252 4.550 -0.001 0.000 0.282 49 Y C 2.846 178.909 175.900 0.273 0.000 1.165 49 Y CA 2.508 60.803 58.100 0.324 0.000 1.148 49 Y CB -0.140 38.458 38.460 0.230 0.000 0.972 49 Y HN 0.368 nan 8.280 nan 0.000 0.504 50 E N -0.388 120.014 120.200 0.338 0.000 2.110 50 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 50 E C 2.295 178.933 176.600 0.064 0.000 0.988 50 E CA 1.250 57.767 56.400 0.196 0.000 0.804 50 E CB -0.255 29.530 29.700 0.142 0.000 0.745 50 E HN 0.567 nan 8.360 nan 0.000 0.458 51 M N 0.395 120.004 119.600 0.015 0.000 2.159 51 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 51 M C 1.535 177.716 176.300 -0.198 0.000 1.063 51 M CA 1.403 56.654 55.300 -0.082 0.000 1.110 51 M CB 0.091 32.634 32.600 -0.095 0.000 1.374 51 M HN 0.125 nan 8.290 nan 0.000 0.411 52 N N -1.245 117.260 118.700 -0.325 0.000 2.402 52 N HA 0.031 4.771 4.740 -0.001 0.000 0.174 52 N C 1.007 176.082 175.510 -0.726 0.000 1.027 52 N CA 1.087 53.754 53.050 -0.638 0.000 0.891 52 N CB 0.264 38.129 38.487 -1.036 0.000 1.016 52 N HN 0.324 nan 8.380 nan 0.000 0.439 53 F N 0.310 120.165 119.950 -0.158 0.000 2.712 53 F HA 0.198 4.725 4.527 -0.001 0.000 0.297 53 F C 0.943 176.708 175.800 -0.058 0.000 1.114 53 F CA -0.223 57.692 58.000 -0.140 0.000 1.305 53 F CB 0.625 39.443 39.000 -0.304 0.000 1.086 53 F HN -0.408 nan 8.300 nan 0.000 0.599 54 G N 1.647 110.514 108.800 0.112 0.000 2.157 54 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.239 54 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.239 54 G C -0.402 174.562 174.900 0.107 0.000 0.982 54 G CA -0.496 44.656 45.100 0.086 0.000 0.650 54 G HN 0.218 nan 8.290 nan 0.000 0.527 55 E N -0.759 119.541 120.200 0.167 0.000 2.369 55 E HA 0.710 5.059 4.350 -0.001 0.000 0.270 55 E C -0.912 175.786 176.600 0.163 0.000 0.909 55 E CA -1.320 55.161 56.400 0.135 0.000 0.775 55 E CB 1.885 31.653 29.700 0.113 0.000 1.270 55 E HN 0.078 nan 8.360 nan 0.000 0.445 56 K N 2.230 122.672 120.400 0.070 0.000 2.240 56 K HA 0.371 4.691 4.320 -0.001 0.000 0.271 56 K C -2.465 174.095 176.600 -0.066 0.000 1.018 56 K CA -1.985 54.318 56.287 0.027 0.000 0.874 56 K CB 1.199 33.704 32.500 0.008 0.000 1.098 56 K HN 0.363 nan 8.250 nan 0.000 0.458 57 P HA 0.097 nan 4.420 nan 0.000 0.275 57 P C -0.604 176.552 177.300 -0.240 0.000 1.228 57 P CA -0.362 62.554 63.100 -0.306 0.000 0.786 57 P CB 0.739 32.155 31.700 -0.472 0.000 0.927 58 E N 0.343 120.363 120.200 -0.300 0.000 2.442 58 E HA 0.205 4.554 4.350 -0.001 0.000 0.260 58 E C 0.836 177.359 176.600 -0.128 0.000 1.148 58 E CA 0.133 56.425 56.400 -0.180 0.000 0.976 58 E CB 0.434 30.037 29.700 -0.162 0.000 0.967 58 E HN 0.572 nan 8.360 nan 0.000 0.454 59 G N 0.477 109.250 108.800 -0.046 0.000 2.531 59 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.281 59 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.281 59 G C -0.471 174.437 174.900 0.013 0.000 1.382 59 G CA -0.481 44.631 45.100 0.020 0.000 1.045 59 G HN 0.599 nan 8.290 nan 0.000 0.533 60 D N -0.772 119.698 120.400 0.116 0.000 6.161 60 D HA -0.164 4.476 4.640 -0.001 0.000 0.164 60 D C 1.368 177.613 176.300 -0.090 0.000 1.183 60 D CA 0.073 54.096 54.000 0.038 0.000 0.754 60 D CB 0.084 41.019 40.800 0.226 0.000 1.406 60 D HN 0.190 nan 8.370 nan 0.000 0.807 61 I N 5.733 126.164 120.570 -0.231 0.000 2.614 61 I HA -0.185 3.985 4.170 -0.001 0.000 0.258 61 I C 2.096 178.139 176.117 -0.122 0.000 1.189 61 I CA 0.858 62.037 61.300 -0.202 0.000 1.462 61 I CB 0.294 38.086 38.000 -0.346 0.000 1.092 61 I HN 0.129 nan 8.210 nan 0.000 0.442 62 T N -0.740 113.751 114.554 -0.104 0.000 3.072 62 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 62 T C 1.284 175.975 174.700 -0.014 0.000 1.127 62 T CA 0.801 62.876 62.100 -0.041 0.000 1.107 62 T CB -0.569 68.292 68.868 -0.012 0.000 0.910 62 T HN 0.371 nan 8.240 nan 0.000 0.513 63 Q N 0.065 119.859 119.800 -0.010 0.000 2.129 63 Q HA 0.542 4.882 4.340 -0.001 0.000 0.274 63 Q C -0.800 175.197 176.000 -0.005 0.000 0.854 63 Q CA -0.514 55.291 55.803 0.003 0.000 1.123 63 Q CB 0.646 29.399 28.738 0.025 0.000 1.226 63 Q HN 0.287 nan 8.270 nan 0.000 0.454 64 V N 2.137 122.038 119.914 -0.021 0.000 2.483 64 V HA 0.203 4.323 4.120 -0.001 0.000 0.295 64 V C -0.738 175.334 176.094 -0.037 0.000 1.035 64 V CA -0.953 61.334 62.300 -0.022 0.000 0.896 64 V CB 2.017 33.828 31.823 -0.019 0.000 0.986 64 V HN 0.071 nan 8.190 nan 0.000 0.447 65 N N 4.017 122.696 118.700 -0.036 0.000 2.411 65 N HA 0.006 4.745 4.740 -0.001 0.000 0.259 65 N C 1.340 176.810 175.510 -0.066 0.000 1.103 65 N CA -0.163 52.861 53.050 -0.043 0.000 0.954 65 N CB 0.734 39.202 38.487 -0.033 0.000 1.085 65 N HN 0.245 nan 8.380 nan 0.000 0.485 66 E N 3.880 124.039 120.200 -0.068 0.000 2.333 66 E HA -0.249 4.101 4.350 -0.001 0.000 0.200 66 E C 0.115 176.667 176.600 -0.080 0.000 1.010 66 E CA 1.359 57.708 56.400 -0.084 0.000 0.841 66 E CB -0.108 29.552 29.700 -0.066 0.000 0.757 66 E HN 0.644 nan 8.360 nan 0.000 0.508 67 K N 0.435 120.798 120.400 -0.062 0.000 2.418 67 K HA 0.037 4.357 4.320 -0.001 0.000 0.195 67 K C 1.533 178.096 176.600 -0.061 0.000 1.035 67 K CA 1.202 57.457 56.287 -0.052 0.000 1.003 67 K CB 0.211 32.689 32.500 -0.037 0.000 0.793 67 K HN 0.208 nan 8.250 nan 0.000 0.494 68 T N 0.336 114.843 114.554 -0.079 0.000 3.065 68 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 68 T C 0.940 175.557 174.700 -0.137 0.000 1.099 68 T CA -0.022 62.029 62.100 -0.081 0.000 1.063 68 T CB 0.017 68.849 68.868 -0.060 0.000 0.948 68 T HN 0.018 nan 8.240 nan 0.000 0.506 69 I N 3.130 123.573 120.570 -0.212 0.000 2.533 69 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 69 I C -2.172 173.833 176.117 -0.187 0.000 1.109 69 I CA -2.305 58.776 61.300 -0.366 0.000 1.412 69 I CB 0.411 38.140 38.000 -0.453 0.000 1.396 69 I HN -0.078 nan 8.210 nan 0.000 0.543 70 P HA -0.049 nan 4.420 nan 0.000 0.267 70 P C -0.802 176.549 177.300 0.085 0.000 1.201 70 P CA -0.002 63.079 63.100 -0.032 0.000 0.775 70 P CB 0.359 32.048 31.700 -0.019 0.000 0.854 71 D N 1.740 122.181 120.400 0.067 0.000 2.399 71 D HA 0.028 4.668 4.640 -0.001 0.000 0.241 71 D C 0.344 176.729 176.300 0.141 0.000 1.133 71 D CA 0.683 54.718 54.000 0.058 0.000 0.890 71 D CB 0.588 41.392 40.800 0.007 0.000 1.201 71 D HN 0.271 nan 8.370 nan 0.000 0.432 72 H N -0.679 118.394 119.070 0.005 0.000 3.003 72 H HA 0.219 4.774 4.556 -0.001 0.000 0.327 72 H C -0.513 174.852 175.328 0.062 0.000 1.353 72 H CA -0.930 55.138 56.048 0.033 0.000 1.142 72 H CB 0.897 30.676 29.762 0.028 0.000 1.864 72 H HN -0.185 nan 8.280 nan 0.000 0.529 73 D N 0.240 120.730 120.400 0.150 0.000 2.323 73 D HA 0.150 4.790 4.640 -0.001 0.000 0.218 73 D C 0.710 177.114 176.300 0.172 0.000 0.973 73 D CA 0.280 54.345 54.000 0.108 0.000 0.890 73 D CB 1.061 41.937 40.800 0.126 0.000 1.011 73 D HN 0.079 nan 8.370 nan 0.000 0.499 74 I N 1.490 122.244 120.570 0.308 0.000 2.498 74 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 74 I C -0.787 175.552 176.117 0.369 0.000 1.032 74 I CA -0.838 60.633 61.300 0.285 0.000 1.073 74 I CB 3.068 41.208 38.000 0.235 0.000 1.251 74 I HN -0.175 nan 8.210 nan 0.000 0.426 75 L N 5.952 127.333 121.223 0.263 0.000 2.296 75 L HA 0.602 4.942 4.340 -0.001 0.000 0.286 75 L C -1.053 175.863 176.870 0.077 0.000 1.023 75 L CA -0.116 54.826 54.840 0.170 0.000 0.812 75 L CB 1.166 43.324 42.059 0.165 0.000 1.223 75 L HN 0.695 nan 8.230 nan 0.000 0.421 76 C N 4.644 123.932 119.300 -0.020 0.000 2.351 76 C HA 0.920 5.380 4.460 -0.001 0.000 0.326 76 C C 0.118 174.855 174.990 -0.421 0.000 1.272 76 C CA -0.543 58.283 59.018 -0.319 0.000 1.650 76 C CB 0.704 28.177 27.740 -0.445 0.000 2.257 76 C HN 0.906 nan 8.230 nan 0.000 0.505 77 A N 1.838 124.343 122.820 -0.526 0.000 2.485 77 A HA 0.682 5.002 4.320 -0.001 0.000 0.285 77 A C -0.255 177.228 177.584 -0.168 0.000 1.045 77 A CA -0.123 51.796 52.037 -0.197 0.000 0.792 77 A CB 0.511 19.591 19.000 0.133 0.000 1.307 77 A HN 1.184 nan 8.150 nan 0.000 0.406 78 G N 2.741 111.467 108.800 -0.123 0.000 3.161 78 G HA2 0.525 4.484 3.960 -0.001 0.000 0.328 78 G HA3 0.525 4.484 3.960 -0.001 0.000 0.328 78 G C 0.072 174.823 174.900 -0.248 0.000 1.037 78 G CA -0.463 44.599 45.100 -0.064 0.000 1.416 78 G HN 0.973 nan 8.290 nan 0.000 0.486 79 F N 1.745 121.406 119.950 -0.482 0.000 2.485 79 F HA 0.550 5.077 4.527 -0.001 0.000 0.327 79 F C -2.180 173.350 175.800 -0.451 0.000 1.203 79 F CA -3.172 54.343 58.000 -0.809 0.000 1.295 79 F CB -0.713 37.846 39.000 -0.735 0.000 1.191 79 F HN 0.084 nan 8.300 nan 0.000 0.588 80 P HA 0.044 nan 4.420 nan 0.000 0.267 80 P C 0.150 177.447 177.300 -0.005 0.000 1.200 80 P CA -0.001 63.062 63.100 -0.062 0.000 0.772 80 P CB 0.443 32.170 31.700 0.045 0.000 0.855 81 C N 0.006 119.315 119.300 0.015 0.000 3.724 81 C HA 0.219 4.678 4.460 -0.001 0.000 0.327 81 C C 1.773 176.803 174.990 0.067 0.000 1.490 81 C CA -0.048 59.014 59.018 0.073 0.000 1.825 81 C CB -1.105 26.615 27.740 -0.033 0.000 2.613 81 C HN 0.416 nan 8.230 nan 0.000 0.692 82 Q N 2.426 122.243 119.800 0.029 0.000 2.197 82 Q HA -0.153 4.187 4.340 -0.001 0.000 0.207 82 Q C 2.128 178.056 176.000 -0.120 0.000 0.984 82 Q CA 0.976 56.764 55.803 -0.025 0.000 0.869 82 Q CB -0.128 28.587 28.738 -0.039 0.000 0.906 82 Q HN 0.489 nan 8.270 nan 0.000 0.426 83 A N -0.690 121.985 122.820 -0.241 0.000 2.238 83 A HA 0.138 4.457 4.320 -0.001 0.000 0.208 83 A C 0.623 177.670 177.584 -0.894 0.000 1.177 83 A CA 0.286 51.989 52.037 -0.555 0.000 0.804 83 A CB -0.154 18.416 19.000 -0.717 0.000 0.823 83 A HN 0.264 nan 8.150 nan 0.000 0.482 84 F N -1.587 118.258 119.950 -0.174 0.000 2.831 84 F HA 0.281 4.808 4.527 -0.000 0.000 0.334 84 F C 1.216 176.932 175.800 -0.140 0.000 1.071 84 F CA -0.208 57.629 58.000 -0.271 0.000 1.172 84 F CB -0.076 38.836 39.000 -0.146 0.000 1.054 84 F HN 0.049 nan 8.300 nan 0.000 0.572 85 S N 1.365 117.093 115.700 0.047 0.000 2.579 85 S HA 0.132 4.602 4.470 -0.001 0.000 0.275 85 S C 1.415 176.032 174.600 0.027 0.000 1.345 85 S CA -0.417 57.807 58.200 0.039 0.000 1.031 85 S CB 0.513 63.729 63.200 0.027 0.000 0.892 85 S HN 0.374 nan 8.310 nan 0.000 0.529 86 I N 3.254 123.844 120.570 0.034 0.000 3.111 86 I HA -0.033 4.136 4.170 -0.001 0.000 0.272 86 I C 1.907 178.039 176.117 0.025 0.000 1.268 86 I CA 0.793 62.113 61.300 0.034 0.000 1.467 86 I CB -0.239 37.782 38.000 0.035 0.000 1.087 86 I HN 0.675 nan 8.210 nan 0.000 0.467 87 S N -0.203 115.511 115.700 0.023 0.000 2.501 87 S HA 0.185 4.654 4.470 -0.001 0.000 0.220 87 S C 0.978 175.584 174.600 0.011 0.000 0.997 87 S CA 0.397 58.610 58.200 0.022 0.000 0.919 87 S CB -0.094 63.125 63.200 0.031 0.000 0.778 87 S HN 0.568 nan 8.310 nan 0.000 0.523 88 G N 0.581 109.380 108.800 -0.001 0.000 2.671 88 G HA2 0.489 4.448 3.960 -0.001 0.000 0.275 88 G HA3 0.489 4.448 3.960 -0.001 0.000 0.275 88 G C -0.695 174.191 174.900 -0.023 0.000 1.368 88 G CA -0.715 44.373 45.100 -0.020 0.000 1.044 88 G HN 0.330 nan 8.290 nan 0.000 0.543 89 K N -0.807 119.571 120.400 -0.037 0.000 2.136 89 K HA 0.257 4.576 4.320 -0.001 0.000 0.237 89 K C -0.203 176.373 176.600 -0.041 0.000 1.048 89 K CA 0.070 56.339 56.287 -0.030 0.000 0.880 89 K CB 0.406 32.885 32.500 -0.034 0.000 1.105 89 K HN 0.371 nan 8.250 nan 0.000 0.507 90 Q N 0.496 120.284 119.800 -0.020 0.000 2.719 90 Q HA 0.112 4.452 4.340 -0.001 0.000 0.376 90 Q C -0.066 175.942 176.000 0.013 0.000 0.856 90 Q CA -0.095 55.702 55.803 -0.009 0.000 1.038 90 Q CB 0.927 29.724 28.738 0.099 0.000 1.418 90 Q HN 0.390 nan 8.270 nan 0.000 0.395 91 K N 0.273 120.629 120.400 -0.074 0.000 2.211 91 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 91 K C 1.229 177.780 176.600 -0.082 0.000 1.050 91 K CA 0.861 57.117 56.287 -0.053 0.000 0.945 91 K CB 0.010 32.477 32.500 -0.054 0.000 0.732 91 K HN 0.574 nan 8.250 nan 0.000 0.451 92 G N 1.534 110.132 108.800 -0.337 0.000 2.622 92 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.307 92 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.307 92 G C 0.596 175.360 174.900 -0.226 0.000 1.226 92 G CA 0.532 45.318 45.100 -0.523 0.000 0.997 92 G HN 0.194 nan 8.290 nan 0.000 0.551 93 F N 2.296 122.350 119.950 0.173 0.000 2.546 93 F HA 0.147 4.674 4.527 -0.001 0.000 0.298 93 F C 2.645 178.525 175.800 0.133 0.000 1.120 93 F CA 1.791 59.926 58.000 0.227 0.000 1.456 93 F CB -0.241 38.938 39.000 0.298 0.000 1.088 93 F HN 0.510 nan 8.300 nan 0.000 0.572 94 E N -0.874 119.457 120.200 0.219 0.000 2.489 94 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 94 E C 0.350 177.000 176.600 0.083 0.000 1.057 94 E CA -0.043 56.437 56.400 0.134 0.000 0.866 94 E CB 0.060 29.814 29.700 0.090 0.000 0.916 94 E HN 0.180 nan 8.360 nan 0.000 0.500 95 D N 0.278 120.715 120.400 0.063 0.000 2.210 95 D HA 0.025 4.665 4.640 -0.001 0.000 0.249 95 D C 1.059 177.401 176.300 0.071 0.000 1.078 95 D CA -0.071 53.942 54.000 0.022 0.000 0.875 95 D CB 1.493 42.250 40.800 -0.072 0.000 1.175 95 D HN -0.008 nan 8.370 nan 0.000 0.440 96 S N 3.395 119.134 115.700 0.065 0.000 2.440 96 S HA -0.172 4.297 4.470 -0.001 0.000 0.238 96 S C 1.352 176.022 174.600 0.117 0.000 1.010 96 S CA 0.823 59.079 58.200 0.093 0.000 0.972 96 S CB 0.037 63.288 63.200 0.085 0.000 0.774 96 S HN 0.478 nan 8.310 nan 0.000 0.501 97 R N 0.478 121.035 120.500 0.094 0.000 2.397 97 R HA 0.346 4.686 4.340 -0.001 0.000 0.241 97 R C 1.838 178.213 176.300 0.126 0.000 0.914 97 R CA 0.496 56.664 56.100 0.112 0.000 1.071 97 R CB 0.044 30.396 30.300 0.086 0.000 1.116 97 R HN 0.451 nan 8.270 nan 0.000 0.524 98 G N -0.142 108.734 108.800 0.126 0.000 3.126 98 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.224 98 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.224 98 G C 0.986 176.168 174.900 0.470 0.000 1.142 98 G CA 0.266 45.488 45.100 0.204 0.000 0.759 98 G HN 0.333 nan 8.290 nan 0.000 0.550 99 T N -1.220 113.569 114.554 0.392 0.000 3.086 99 T HA 0.189 4.539 4.350 -0.001 0.000 0.250 99 T C 2.063 176.968 174.700 0.341 0.000 1.074 99 T CA -0.279 62.102 62.100 0.468 0.000 0.988 99 T CB 0.054 69.137 68.868 0.358 0.000 0.988 99 T HN -0.040 nan 8.240 nan 0.000 0.530 100 L N 0.732 122.102 121.223 0.245 0.000 2.129 100 L HA -0.001 4.339 4.340 -0.001 0.000 0.212 100 L C 2.140 178.999 176.870 -0.018 0.000 1.087 100 L CA 1.567 56.495 54.840 0.146 0.000 0.757 100 L CB -1.672 40.473 42.059 0.143 0.000 0.896 100 L HN 0.357 nan 8.230 nan 0.000 0.434 101 F N 0.722 120.458 119.950 -0.358 0.000 2.120 101 F HA -0.280 4.247 4.527 -0.001 0.000 0.300 101 F C 2.212 177.717 175.800 -0.492 0.000 1.095 101 F CA 1.341 58.938 58.000 -0.671 0.000 1.249 101 F CB -0.604 37.893 39.000 -0.838 0.000 0.995 101 F HN -0.016 nan 8.300 nan 0.000 0.480 102 F N 0.388 120.148 119.950 -0.316 0.000 2.408 102 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 102 F C 1.545 177.165 175.800 -0.301 0.000 1.090 102 F CA 0.161 57.930 58.000 -0.384 0.000 1.427 102 F CB -0.645 38.250 39.000 -0.174 0.000 1.070 102 F HN -0.390 nan 8.300 nan 0.000 0.549 103 D N 0.350 120.688 120.400 -0.104 0.000 2.249 103 D HA 0.002 4.642 4.640 -0.001 0.000 0.205 103 D C 1.515 177.732 176.300 -0.138 0.000 0.962 103 D CA 0.283 54.240 54.000 -0.073 0.000 0.860 103 D CB 0.196 40.989 40.800 -0.012 0.000 0.955 103 D HN 0.242 nan 8.370 nan 0.000 0.505 104 I N 1.190 121.625 120.570 -0.226 0.000 2.163 104 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 104 I C 2.462 178.404 176.117 -0.292 0.000 1.081 104 I CA 0.898 62.065 61.300 -0.222 0.000 1.353 104 I CB -0.233 37.610 38.000 -0.262 0.000 1.054 104 I HN -0.009 nan 8.210 nan 0.000 0.407 105 A N 0.644 123.155 122.820 -0.517 0.000 1.917 105 A HA -0.303 4.017 4.320 -0.001 0.000 0.219 105 A C 2.432 179.901 177.584 -0.191 0.000 1.182 105 A CA 2.127 53.919 52.037 -0.407 0.000 0.633 105 A CB -0.775 17.913 19.000 -0.519 0.000 0.819 105 A HN 0.381 nan 8.150 nan 0.000 0.448 106 R N -0.490 119.920 120.500 -0.151 0.000 2.075 106 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 106 R C 1.958 178.216 176.300 -0.071 0.000 1.126 106 R CA 1.689 57.739 56.100 -0.084 0.000 0.963 106 R CB -0.328 29.933 30.300 -0.065 0.000 0.858 106 R HN 0.582 nan 8.270 nan 0.000 0.435 107 I N 0.229 120.750 120.570 -0.082 0.000 2.353 107 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 107 I C 2.118 178.217 176.117 -0.030 0.000 1.119 107 I CA 0.645 61.909 61.300 -0.059 0.000 1.417 107 I CB 0.007 37.967 38.000 -0.068 0.000 1.078 107 I HN 0.028 nan 8.210 nan 0.000 0.421 108 V N 0.770 120.653 119.914 -0.051 0.000 2.407 108 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 108 V C 2.590 178.692 176.094 0.014 0.000 1.055 108 V CA 1.653 63.935 62.300 -0.030 0.000 1.049 108 V CB -0.786 30.971 31.823 -0.109 0.000 0.662 108 V HN 0.401 nan 8.190 nan 0.000 0.455 109 R N -0.445 120.053 120.500 -0.004 0.000 2.120 109 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 109 R C 2.287 178.595 176.300 0.013 0.000 1.123 109 R CA 1.353 57.463 56.100 0.016 0.000 0.975 109 R CB 0.033 30.331 30.300 -0.003 0.000 0.866 109 R HN 0.512 nan 8.270 nan 0.000 0.446 110 E N -0.039 120.160 120.200 -0.002 0.000 2.075 110 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 110 E C 1.785 178.379 176.600 -0.011 0.000 0.969 110 E CA 0.755 57.149 56.400 -0.009 0.000 0.815 110 E CB 0.204 29.892 29.700 -0.020 0.000 0.776 110 E HN 0.133 nan 8.360 nan 0.000 0.457 111 K N 0.650 121.045 120.400 -0.009 0.000 2.305 111 K HA 0.053 4.372 4.320 -0.001 0.000 0.199 111 K C 0.012 176.572 176.600 -0.067 0.000 1.047 111 K CA -0.376 55.886 56.287 -0.040 0.000 0.976 111 K CB 0.217 32.711 32.500 -0.011 0.000 0.765 111 K HN -0.194 nan 8.250 nan 0.000 0.474 112 K N 1.523 121.923 120.400 -0.001 0.000 3.730 112 K HA -0.122 4.198 4.320 -0.001 0.000 0.276 112 K C -2.626 173.988 176.600 0.023 0.000 0.904 112 K CA -0.414 55.909 56.287 0.059 0.000 0.741 112 K CB -1.208 31.312 32.500 0.034 0.000 1.542 112 K HN 0.207 nan 8.250 nan 0.000 0.446 113 P HA 0.140 nan 4.420 nan 0.000 0.275 113 P C 0.592 177.966 177.300 0.124 0.000 1.266 113 P CA -0.268 62.801 63.100 -0.051 0.000 0.793 113 P CB 0.834 32.477 31.700 -0.096 0.000 1.074 114 K N -0.589 119.870 120.400 0.098 0.000 2.076 114 K HA 0.102 4.421 4.320 -0.001 0.000 0.204 114 K C 0.414 177.136 176.600 0.203 0.000 1.051 114 K CA 0.929 57.303 56.287 0.145 0.000 0.949 114 K CB -0.029 32.541 32.500 0.116 0.000 0.726 114 K HN 0.237 nan 8.250 nan 0.000 0.443 115 V N 1.240 121.231 119.914 0.128 0.000 2.823 115 V HA 0.320 4.440 4.120 -0.001 0.000 0.312 115 V C -0.732 175.363 176.094 0.002 0.000 1.072 115 V CA -1.026 61.268 62.300 -0.011 0.000 0.937 115 V CB 2.294 34.047 31.823 -0.117 0.000 1.013 115 V HN -0.219 nan 8.190 nan 0.000 0.430 116 V N 4.231 124.092 119.914 -0.089 0.000 2.483 116 V HA 0.505 4.625 4.120 -0.001 0.000 0.297 116 V C -1.175 174.937 176.094 0.031 0.000 1.027 116 V CA -0.425 61.856 62.300 -0.032 0.000 0.855 116 V CB 1.767 33.516 31.823 -0.124 0.000 0.995 116 V HN 0.698 nan 8.190 nan 0.000 0.424 117 F N 6.748 126.654 119.950 -0.074 0.000 2.434 117 F HA 0.741 5.268 4.527 -0.000 0.000 0.355 117 F C -0.473 175.353 175.800 0.045 0.000 1.115 117 F CA -1.517 56.475 58.000 -0.012 0.000 1.010 117 F CB 1.415 40.434 39.000 0.032 0.000 1.234 117 F HN 0.402 nan 8.300 nan 0.000 0.439 118 M N 4.094 123.884 119.600 0.316 0.000 2.716 118 M HA 0.481 4.961 4.480 -0.001 0.000 0.307 118 M C -0.764 175.625 176.300 0.148 0.000 1.223 118 M CA -0.790 54.608 55.300 0.163 0.000 0.871 118 M CB 2.812 35.549 32.600 0.228 0.000 1.739 118 M HN 0.428 nan 8.290 nan 0.000 0.475 119 E N 1.856 122.041 120.200 -0.025 0.000 2.331 119 E HA 0.494 4.843 4.350 -0.001 0.000 0.275 119 E C -2.153 174.119 176.600 -0.548 0.000 0.895 119 E CA -0.316 55.951 56.400 -0.222 0.000 0.753 119 E CB 2.465 32.133 29.700 -0.052 0.000 1.216 119 E HN 0.815 nan 8.360 nan 0.000 0.434 120 N N 1.542 119.851 118.700 -0.651 0.000 3.106 120 N HA 0.199 4.939 4.740 -0.001 0.000 0.253 120 N C -0.532 174.683 175.510 -0.492 0.000 1.506 120 N CA -0.427 52.169 53.050 -0.756 0.000 0.876 120 N CB 1.349 39.056 38.487 -1.300 0.000 1.452 120 N HN 0.123 nan 8.380 nan 0.000 0.542 121 V N 0.043 119.751 119.914 -0.343 0.000 3.185 121 V HA 0.260 4.380 4.120 -0.001 0.000 0.305 121 V C 1.455 177.492 176.094 -0.096 0.000 1.090 121 V CA -0.319 61.877 62.300 -0.174 0.000 1.107 121 V CB 0.361 32.136 31.823 -0.080 0.000 1.061 121 V HN 0.075 nan 8.190 nan 0.000 0.480 122 K N 1.556 121.922 120.400 -0.058 0.000 2.063 122 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 122 K C 1.900 178.522 176.600 0.037 0.000 1.048 122 K CA 2.137 58.414 56.287 -0.016 0.000 0.928 122 K CB -0.313 32.180 32.500 -0.011 0.000 0.713 122 K HN 0.916 nan 8.250 nan 0.000 0.442 123 N N 0.011 118.743 118.700 0.052 0.000 2.519 123 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 123 N C 1.539 177.120 175.510 0.118 0.000 1.062 123 N CA 0.509 53.607 53.050 0.080 0.000 0.910 123 N CB -0.059 38.476 38.487 0.080 0.000 0.958 123 N HN 0.236 nan 8.380 nan 0.000 0.445 124 F N 1.444 121.351 119.950 -0.071 0.000 2.293 124 F HA 0.008 4.534 4.527 -0.001 0.000 0.300 124 F C 2.168 177.921 175.800 -0.079 0.000 1.086 124 F CA 1.064 58.974 58.000 -0.151 0.000 1.375 124 F CB -0.116 38.697 39.000 -0.311 0.000 1.045 124 F HN 0.032 nan 8.300 nan 0.000 0.516 125 A N -1.579 121.317 122.820 0.127 0.000 2.167 125 A HA -0.010 4.309 4.320 -0.001 0.000 0.214 125 A C 2.075 179.664 177.584 0.009 0.000 1.151 125 A CA 1.316 53.395 52.037 0.071 0.000 0.735 125 A CB -0.665 18.388 19.000 0.089 0.000 0.802 125 A HN 0.388 nan 8.150 nan 0.000 0.467 126 S N -1.763 113.944 115.700 0.013 0.000 2.604 126 S HA 0.085 4.555 4.470 -0.001 0.000 0.235 126 S C 0.638 175.246 174.600 0.014 0.000 1.043 126 S CA -0.401 57.806 58.200 0.011 0.000 0.997 126 S CB -0.432 62.785 63.200 0.028 0.000 0.956 126 S HN 0.675 nan 8.310 nan 0.000 0.535 127 H N 2.028 121.041 119.070 -0.094 0.000 3.038 127 H HA 0.036 4.592 4.556 -0.001 0.000 0.338 127 H C -0.037 175.232 175.328 -0.097 0.000 1.041 127 H CA 1.889 57.888 56.048 -0.083 0.000 1.394 127 H CB 0.216 29.931 29.762 -0.077 0.000 1.357 127 H HN 0.342 nan 8.280 nan 0.000 0.600 128 D N 2.988 123.029 120.400 -0.598 0.000 2.686 128 D HA -0.254 4.386 4.640 -0.001 0.000 0.235 128 D C -0.064 176.117 176.300 -0.197 0.000 1.160 128 D CA 1.577 55.307 54.000 -0.449 0.000 0.645 128 D CB -1.590 38.901 40.800 -0.514 0.000 1.039 128 D HN 0.883 nan 8.370 nan 0.000 0.423 129 N N -1.433 117.187 118.700 -0.133 0.000 2.714 129 N HA -0.225 4.515 4.740 -0.001 0.000 0.250 129 N C 1.068 176.541 175.510 -0.061 0.000 1.117 129 N CA 1.927 54.932 53.050 -0.074 0.000 0.719 129 N CB -1.144 37.308 38.487 -0.059 0.000 1.081 129 N HN 0.835 nan 8.380 nan 0.000 0.557 130 G N -1.693 107.062 108.800 -0.076 0.000 2.175 130 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.244 130 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.244 130 G C 0.891 175.747 174.900 -0.073 0.000 0.982 130 G CA 0.353 45.413 45.100 -0.066 0.000 0.641 130 G HN 0.433 nan 8.290 nan 0.000 0.527 131 N N 0.402 119.059 118.700 -0.071 0.000 2.188 131 N HA -0.082 4.658 4.740 -0.001 0.000 0.184 131 N C 2.191 177.693 175.510 -0.014 0.000 1.018 131 N CA 1.862 54.894 53.050 -0.031 0.000 0.858 131 N CB -0.306 38.177 38.487 -0.006 0.000 0.989 131 N HN 0.509 nan 8.380 nan 0.000 0.426 132 T N 1.789 116.292 114.554 -0.084 0.000 2.746 132 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 132 T C 1.960 176.487 174.700 -0.288 0.000 1.039 132 T CA 0.489 62.490 62.100 -0.165 0.000 1.142 132 T CB -0.244 68.377 68.868 -0.413 0.000 0.866 132 T HN 0.054 nan 8.240 nan 0.000 0.444 133 L N 1.250 122.289 121.223 -0.306 0.000 2.093 133 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 133 L C 2.343 179.118 176.870 -0.158 0.000 1.085 133 L CA 1.715 56.445 54.840 -0.184 0.000 0.755 133 L CB -0.640 41.382 42.059 -0.061 0.000 0.904 133 L HN 0.228 nan 8.230 nan 0.000 0.435 134 E N -1.157 118.974 120.200 -0.115 0.000 2.106 134 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 134 E C 2.175 178.712 176.600 -0.104 0.000 0.984 134 E CA 1.303 57.636 56.400 -0.110 0.000 0.806 134 E CB 0.028 29.695 29.700 -0.055 0.000 0.750 134 E HN 0.373 nan 8.360 nan 0.000 0.458 135 V N 0.644 120.537 119.914 -0.035 0.000 2.332 135 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 135 V C 2.354 178.417 176.094 -0.051 0.000 1.055 135 V CA 1.291 63.605 62.300 0.023 0.000 1.038 135 V CB -0.296 31.620 31.823 0.156 0.000 0.651 135 V HN 0.145 nan 8.190 nan 0.000 0.450 136 V N -0.045 119.749 119.914 -0.201 0.000 2.261 136 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 136 V C 2.426 178.281 176.094 -0.399 0.000 1.047 136 V CA 2.492 64.545 62.300 -0.411 0.000 1.015 136 V CB -0.668 30.877 31.823 -0.464 0.000 0.642 136 V HN 0.589 nan 8.190 nan 0.000 0.446 137 K N 0.226 120.229 120.400 -0.662 0.000 1.991 137 K HA -0.256 4.063 4.320 -0.001 0.000 0.212 137 K C 2.038 178.431 176.600 -0.345 0.000 1.049 137 K CA 2.158 57.895 56.287 -0.917 0.000 0.932 137 K CB -0.291 31.718 32.500 -0.818 0.000 0.717 137 K HN 0.417 nan 8.250 nan 0.000 0.441 138 N N 0.211 118.801 118.700 -0.184 0.000 2.166 138 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 138 N C 1.702 177.215 175.510 0.005 0.000 1.019 138 N CA 1.736 54.751 53.050 -0.059 0.000 0.856 138 N CB -0.667 37.803 38.487 -0.029 0.000 0.993 138 N HN 0.291 nan 8.380 nan 0.000 0.426 139 T N 0.880 115.459 114.554 0.041 0.000 2.788 139 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 139 T C 1.882 176.650 174.700 0.114 0.000 1.044 139 T CA 0.891 63.063 62.100 0.120 0.000 1.139 139 T CB -0.077 68.947 68.868 0.259 0.000 0.867 139 T HN 0.058 nan 8.240 nan 0.000 0.454 140 M N 1.629 121.287 119.600 0.096 0.000 2.132 140 M HA 0.045 4.525 4.480 -0.001 0.000 0.263 140 M C 1.904 178.316 176.300 0.186 0.000 1.065 140 M CA 1.049 56.429 55.300 0.134 0.000 1.122 140 M CB -0.704 31.985 32.600 0.149 0.000 1.365 140 M HN 0.055 nan 8.290 nan 0.000 0.411 141 N N -0.118 118.651 118.700 0.115 0.000 2.120 141 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 141 N C 1.657 177.232 175.510 0.109 0.000 1.024 141 N CA 1.359 54.478 53.050 0.115 0.000 0.852 141 N CB -0.423 38.100 38.487 0.061 0.000 1.003 141 N HN 0.541 nan 8.380 nan 0.000 0.424 142 E N 0.725 120.978 120.200 0.088 0.000 2.118 142 E HA -0.102 4.248 4.350 -0.001 0.000 0.195 142 E C 1.396 178.054 176.600 0.096 0.000 0.992 142 E CA 0.714 57.158 56.400 0.075 0.000 0.804 142 E CB -0.057 29.679 29.700 0.060 0.000 0.741 142 E HN 0.305 nan 8.360 nan 0.000 0.458 143 L N 0.395 121.708 121.223 0.150 0.000 2.610 143 L HA 0.017 4.357 4.340 -0.001 0.000 0.232 143 L C 0.179 177.185 176.870 0.226 0.000 1.149 143 L CA 0.253 55.213 54.840 0.200 0.000 0.872 143 L CB 0.037 42.241 42.059 0.241 0.000 0.992 143 L HN 0.175 nan 8.230 nan 0.000 0.447 144 D N -1.295 119.198 120.400 0.154 0.000 2.832 144 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 144 D C -0.869 175.365 176.300 -0.110 0.000 1.081 144 D CA 0.601 54.611 54.000 0.017 0.000 0.744 144 D CB -1.159 39.604 40.800 -0.061 0.000 1.086 144 D HN 0.188 nan 8.370 nan 0.000 0.438 145 Y N -0.500 119.845 120.300 0.075 0.000 2.602 145 Y HA 0.595 5.145 4.550 -0.000 0.000 0.342 145 Y C 0.808 176.776 175.900 0.114 0.000 1.029 145 Y CA -0.413 57.748 58.100 0.102 0.000 1.080 145 Y CB 1.707 40.233 38.460 0.110 0.000 1.284 145 Y HN 0.015 nan 8.280 nan 0.000 0.485 146 S N 0.747 116.624 115.700 0.295 0.000 2.654 146 S HA 0.675 5.145 4.470 -0.001 0.000 0.283 146 S C -1.253 173.473 174.600 0.210 0.000 1.180 146 S CA -0.601 57.715 58.200 0.193 0.000 1.021 146 S CB 1.426 64.720 63.200 0.157 0.000 1.018 146 S HN 0.490 nan 8.310 nan 0.000 0.532 147 F N 2.185 122.071 119.950 -0.106 0.000 2.499 147 F HA 0.451 4.978 4.527 -0.001 0.000 0.333 147 F C -0.597 175.079 175.800 -0.206 0.000 1.138 147 F CA -0.459 57.491 58.000 -0.084 0.000 0.945 147 F CB 1.168 40.169 39.000 0.002 0.000 1.181 147 F HN 0.695 nan 8.300 nan 0.000 0.435 148 H N 4.933 123.819 119.070 -0.306 0.000 2.505 148 H HA 0.802 5.358 4.556 -0.001 0.000 0.338 148 H C -0.944 174.229 175.328 -0.259 0.000 1.057 148 H CA -0.750 55.233 56.048 -0.109 0.000 1.202 148 H CB 1.738 31.520 29.762 0.034 0.000 1.466 148 H HN 0.768 nan 8.280 nan 0.000 0.499 149 A N 2.978 125.818 122.820 0.034 0.000 2.515 149 A HA 0.680 4.999 4.320 -0.001 0.000 0.298 149 A C -0.828 176.736 177.584 -0.034 0.000 1.059 149 A CA -0.715 51.313 52.037 -0.015 0.000 0.698 149 A CB 2.535 21.457 19.000 -0.130 0.000 1.289 149 A HN 0.654 nan 8.150 nan 0.000 0.404 150 K N 0.489 120.784 120.400 -0.174 0.000 2.597 150 K HA 0.553 4.872 4.320 -0.001 0.000 0.282 150 K C -2.013 174.490 176.600 -0.163 0.000 0.975 150 K CA -0.563 55.516 56.287 -0.348 0.000 0.867 150 K CB 2.247 34.138 32.500 -1.015 0.000 1.465 150 K HN 0.502 nan 8.250 nan 0.000 0.417 151 V N 4.340 124.190 119.914 -0.108 0.000 2.328 151 V HA 0.417 4.537 4.120 -0.001 0.000 0.278 151 V C -0.517 175.589 176.094 0.021 0.000 1.021 151 V CA -0.658 61.627 62.300 -0.024 0.000 0.838 151 V CB 0.821 32.634 31.823 -0.017 0.000 0.999 151 V HN 0.504 nan 8.190 nan 0.000 0.447 152 L N 4.336 125.638 121.223 0.132 0.000 2.329 152 L HA 0.596 4.935 4.340 -0.001 0.000 0.279 152 L C -0.042 176.941 176.870 0.188 0.000 1.014 152 L CA -0.566 54.376 54.840 0.170 0.000 0.814 152 L CB 1.912 44.050 42.059 0.131 0.000 1.257 152 L HN 0.480 nan 8.230 nan 0.000 0.424 153 N N 1.403 120.205 118.700 0.170 0.000 2.426 153 N HA 0.287 5.027 4.740 -0.001 0.000 0.275 153 N C 0.603 176.213 175.510 0.166 0.000 1.019 153 N CA -0.032 53.091 53.050 0.122 0.000 0.941 153 N CB 2.114 40.636 38.487 0.059 0.000 1.123 153 N HN 0.756 nan 8.380 nan 0.000 0.486 154 A N 3.689 126.587 122.820 0.130 0.000 2.032 154 A HA -0.188 4.131 4.320 -0.001 0.000 0.221 154 A C 1.925 179.540 177.584 0.053 0.000 1.165 154 A CA 1.488 53.600 52.037 0.125 0.000 0.645 154 A CB -0.655 18.388 19.000 0.072 0.000 0.807 154 A HN 0.780 nan 8.150 nan 0.000 0.453 155 L N -2.778 118.441 121.223 -0.007 0.000 2.450 155 L HA -0.002 4.337 4.340 -0.001 0.000 0.224 155 L C 0.825 177.580 176.870 -0.193 0.000 1.149 155 L CA 2.017 56.808 54.840 -0.082 0.000 0.816 155 L CB -0.482 41.544 42.059 -0.055 0.000 0.932 155 L HN 0.077 nan 8.230 nan 0.000 0.449 156 D N -1.065 119.190 120.400 -0.242 0.000 2.350 156 D HA 0.012 4.652 4.640 -0.001 0.000 0.213 156 D C 0.292 175.882 176.300 -1.183 0.000 1.031 156 D CA 0.760 54.405 54.000 -0.592 0.000 0.861 156 D CB 0.170 40.623 40.800 -0.579 0.000 0.926 156 D HN 0.549 nan 8.370 nan 0.000 0.520 157 Y N -0.748 119.236 120.300 -0.527 0.000 2.698 157 Y HA 0.375 4.925 4.550 -0.001 0.000 0.261 157 Y C 1.564 177.247 175.900 -0.361 0.000 1.104 157 Y CA -0.335 57.376 58.100 -0.648 0.000 1.145 157 Y CB 1.127 39.491 38.460 -0.160 0.000 1.191 157 Y HN -0.037 nan 8.280 nan 0.000 0.564 158 G N 0.107 108.709 108.800 -0.329 0.000 2.195 158 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 158 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 158 G C -0.135 174.750 174.900 -0.026 0.000 0.984 158 G CA -0.173 44.924 45.100 -0.006 0.000 0.633 158 G HN 0.150 nan 8.290 nan 0.000 0.525 159 I N 1.410 121.955 120.570 -0.041 0.000 2.377 159 I HA 0.369 4.538 4.170 -0.001 0.000 0.293 159 I C -2.225 173.848 176.117 -0.073 0.000 0.987 159 I CA -2.970 58.303 61.300 -0.045 0.000 1.185 159 I CB 1.477 39.471 38.000 -0.011 0.000 1.341 159 I HN -0.204 nan 8.210 nan 0.000 0.455 160 P HA 0.177 nan 4.420 nan 0.000 0.235 160 P C -0.583 176.696 177.300 -0.035 0.000 1.765 160 P CA 0.227 63.280 63.100 -0.078 0.000 1.034 160 P CB -0.057 31.597 31.700 -0.078 0.000 1.984 161 Q N 0.850 120.635 119.800 -0.025 0.000 2.320 161 Q HA 0.199 4.539 4.340 -0.001 0.000 0.272 161 Q C -0.532 175.464 176.000 -0.006 0.000 1.023 161 Q CA -0.786 55.010 55.803 -0.011 0.000 0.855 161 Q CB 1.740 30.477 28.738 -0.001 0.000 1.367 161 Q HN -0.066 nan 8.270 nan 0.000 0.406 162 K N 4.400 124.792 120.400 -0.013 0.000 3.192 162 K HA 0.164 4.484 4.320 -0.001 0.000 0.269 162 K C -0.353 176.247 176.600 0.000 0.000 1.270 162 K CA 0.121 56.402 56.287 -0.010 0.000 1.249 162 K CB 0.020 32.503 32.500 -0.028 0.000 1.528 162 K HN 0.228 nan 8.250 nan 0.000 0.360 163 R N 2.493 123.002 120.500 0.014 0.000 2.204 163 R HA 0.216 4.556 4.340 -0.001 0.000 0.341 163 R C -0.474 175.842 176.300 0.028 0.000 1.035 163 R CA -0.264 55.848 56.100 0.019 0.000 0.887 163 R CB 0.383 30.699 30.300 0.027 0.000 1.114 163 R HN -0.158 nan 8.270 nan 0.000 0.473 164 E N 4.229 124.435 120.200 0.011 0.000 2.174 164 E HA 0.328 4.678 4.350 -0.001 0.000 0.282 164 E C -0.508 176.066 176.600 -0.044 0.000 0.992 164 E CA -0.721 55.684 56.400 0.009 0.000 0.803 164 E CB 1.280 30.984 29.700 0.006 0.000 1.090 164 E HN 0.317 nan 8.360 nan 0.000 0.396 165 R N 1.972 122.424 120.500 -0.080 0.000 2.774 165 R HA 0.479 4.819 4.340 -0.001 0.000 0.272 165 R C -0.867 175.209 176.300 -0.373 0.000 1.000 165 R CA -0.861 55.072 56.100 -0.278 0.000 0.906 165 R CB 1.632 31.648 30.300 -0.475 0.000 1.227 165 R HN 0.570 nan 8.270 nan 0.000 0.468 166 I N 1.831 122.151 120.570 -0.417 0.000 2.336 166 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 166 I C -1.067 174.780 176.117 -0.449 0.000 0.991 166 I CA -0.723 60.402 61.300 -0.292 0.000 1.227 166 I CB 0.616 38.542 38.000 -0.123 0.000 1.366 166 I HN 0.426 nan 8.210 nan 0.000 0.466 167 Y N 7.148 127.459 120.300 0.019 0.000 2.352 167 Y HA 0.542 5.092 4.550 -0.000 0.000 0.339 167 Y C -0.259 175.737 175.900 0.159 0.000 0.992 167 Y CA -0.727 57.461 58.100 0.146 0.000 1.100 167 Y CB 1.805 40.441 38.460 0.293 0.000 1.192 167 Y HN 0.395 nan 8.280 nan 0.000 0.458 168 M N 5.430 125.180 119.600 0.251 0.000 2.197 168 M HA 0.543 5.023 4.480 -0.001 0.000 0.301 168 M C -1.484 174.835 176.300 0.032 0.000 0.987 168 M CA -0.405 54.916 55.300 0.035 0.000 0.921 168 M CB 1.785 34.374 32.600 -0.018 0.000 1.569 168 M HN 0.359 nan 8.290 nan 0.000 0.431 169 I N 2.351 122.822 120.570 -0.165 0.000 2.465 169 I HA 0.572 4.742 4.170 -0.001 0.000 0.291 169 I C -0.896 174.992 176.117 -0.382 0.000 1.014 169 I CA -0.644 60.428 61.300 -0.380 0.000 1.093 169 I CB 1.580 39.103 38.000 -0.796 0.000 1.267 169 I HN 0.721 nan 8.210 nan 0.000 0.431 170 C N 5.821 124.890 119.300 -0.386 0.000 2.535 170 C HA 0.659 5.119 4.460 -0.001 0.000 0.319 170 C C -0.384 174.516 174.990 -0.149 0.000 1.171 170 C CA -0.772 58.166 59.018 -0.133 0.000 1.394 170 C CB 0.886 28.651 27.740 0.043 0.000 1.990 170 C HN 0.537 nan 8.230 nan 0.000 0.466 171 F N 1.244 121.325 119.950 0.218 0.000 2.480 171 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 171 F C 0.879 176.757 175.800 0.130 0.000 1.091 171 F CA -0.717 57.390 58.000 0.177 0.000 0.972 171 F CB 0.872 39.914 39.000 0.070 0.000 1.150 171 F HN 0.460 nan 8.300 nan 0.000 0.467 172 R N 1.723 122.302 120.500 0.132 0.000 2.623 172 R HA 0.031 4.371 4.340 -0.001 0.000 0.271 172 R C 0.843 177.064 176.300 -0.132 0.000 1.043 172 R CA -0.045 55.850 56.100 -0.342 0.000 1.083 172 R CB 0.456 30.613 30.300 -0.238 0.000 0.974 172 R HN 0.687 nan 8.270 nan 0.000 0.436 173 N N 2.294 120.880 118.700 -0.190 0.000 2.453 173 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 173 N C 0.433 175.914 175.510 -0.049 0.000 1.041 173 N CA 0.975 53.981 53.050 -0.073 0.000 0.900 173 N CB 0.075 38.525 38.487 -0.062 0.000 0.961 173 N HN 0.537 nan 8.380 nan 0.000 0.443 174 D N 0.829 121.191 120.400 -0.062 0.000 2.144 174 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 174 D C 2.053 178.337 176.300 -0.026 0.000 0.984 174 D CA 0.493 54.469 54.000 -0.040 0.000 0.834 174 D CB -0.410 40.365 40.800 -0.040 0.000 0.955 174 D HN 0.306 nan 8.370 nan 0.000 0.465 175 L N -0.001 121.211 121.223 -0.020 0.000 2.201 175 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 175 L C 0.632 177.485 176.870 -0.028 0.000 1.105 175 L CA 0.401 55.231 54.840 -0.016 0.000 0.775 175 L CB -0.680 41.383 42.059 0.005 0.000 0.913 175 L HN 0.020 nan 8.230 nan 0.000 0.440 176 N N 1.005 119.692 118.700 -0.022 0.000 2.727 176 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 176 N C -0.450 175.034 175.510 -0.043 0.000 1.040 176 N CA 0.386 53.425 53.050 -0.018 0.000 0.712 176 N CB -0.503 37.978 38.487 -0.010 0.000 0.912 176 N HN 0.103 nan 8.380 nan 0.000 0.545 177 I N 1.439 121.946 120.570 -0.106 0.000 2.379 177 I HA 0.024 4.194 4.170 -0.001 0.000 0.290 177 I C 1.525 177.566 176.117 -0.127 0.000 1.063 177 I CA 0.590 61.762 61.300 -0.213 0.000 1.351 177 I CB 1.162 38.794 38.000 -0.614 0.000 1.410 177 I HN 0.209 nan 8.210 nan 0.000 0.505 178 Q N 4.327 124.085 119.800 -0.071 0.000 2.139 178 Q HA 0.109 4.449 4.340 -0.001 0.000 0.219 178 Q C 0.203 176.177 176.000 -0.042 0.000 0.805 178 Q CA 0.050 55.842 55.803 -0.018 0.000 1.024 178 Q CB 0.585 29.331 28.738 0.014 0.000 1.163 178 Q HN 0.739 nan 8.270 nan 0.000 0.485 179 N N -0.637 118.001 118.700 -0.103 0.000 2.299 179 N HA 0.038 4.778 4.740 -0.001 0.000 0.246 179 N C -0.478 174.927 175.510 -0.175 0.000 1.254 179 N CA -0.426 52.538 53.050 -0.144 0.000 0.879 179 N CB -0.315 38.038 38.487 -0.222 0.000 1.214 179 N HN -0.018 nan 8.380 nan 0.000 0.510 180 F N 3.077 122.849 119.950 -0.297 0.000 2.459 180 F HA 0.307 4.834 4.527 -0.001 0.000 0.346 180 F C 0.222 175.849 175.800 -0.288 0.000 1.128 180 F CA -0.078 57.730 58.000 -0.321 0.000 1.268 180 F CB 0.780 39.545 39.000 -0.390 0.000 1.161 180 F HN 0.240 nan 8.300 nan 0.000 0.583 181 Q N 4.353 123.367 119.800 -1.310 0.000 2.391 181 Q HA 0.386 4.725 4.340 -0.001 0.000 0.279 181 Q C -1.909 173.490 176.000 -1.001 0.000 1.028 181 Q CA -0.933 54.388 55.803 -0.802 0.000 0.836 181 Q CB 1.584 30.103 28.738 -0.365 0.000 1.414 181 Q HN 0.535 nan 8.270 nan 0.000 0.397 182 F N 2.611 122.351 119.950 -0.349 0.000 2.429 182 F HA 0.338 4.865 4.527 -0.000 0.000 0.348 182 F C -1.594 174.127 175.800 -0.133 0.000 1.109 182 F CA -1.510 56.385 58.000 -0.174 0.000 1.232 182 F CB 0.467 39.468 39.000 0.001 0.000 1.157 182 F HN 0.423 nan 8.300 nan 0.000 0.564 183 P HA -0.011 nan 4.420 nan 0.000 0.268 183 P C -0.893 176.532 177.300 0.208 0.000 1.208 183 P CA -0.242 62.913 63.100 0.092 0.000 0.777 183 P CB 0.594 32.352 31.700 0.097 0.000 0.875 184 K N 2.534 122.997 120.400 0.105 0.000 2.144 184 K HA 0.412 4.731 4.320 -0.001 0.000 0.270 184 K C -2.129 174.451 176.600 -0.033 0.000 1.005 184 K CA -1.779 54.539 56.287 0.052 0.000 0.932 184 K CB -0.331 32.167 32.500 -0.003 0.000 1.021 184 K HN 0.341 nan 8.250 nan 0.000 0.462 185 P HA 0.256 nan 4.420 nan 0.000 0.274 185 P C -0.830 176.337 177.300 -0.222 0.000 1.237 185 P CA -0.254 62.523 63.100 -0.538 0.000 0.793 185 P CB 0.356 31.826 31.700 -0.384 0.000 0.977 186 F N -2.935 116.783 119.950 -0.388 0.000 2.713 186 F HA 0.486 5.013 4.527 -0.000 0.000 0.311 186 F C -0.545 175.137 175.800 -0.196 0.000 1.141 186 F CA -1.508 56.344 58.000 -0.245 0.000 0.939 186 F CB 0.819 39.683 39.000 -0.226 0.000 1.325 186 F HN 0.141 nan 8.300 nan 0.000 0.453 187 E N 1.362 121.676 120.200 0.191 0.000 2.452 187 E HA 0.194 4.544 4.350 -0.001 0.000 0.261 187 E C -1.065 175.596 176.600 0.100 0.000 0.987 187 E CA -0.324 56.130 56.400 0.090 0.000 0.926 187 E CB 0.885 30.626 29.700 0.068 0.000 0.934 187 E HN 0.592 nan 8.360 nan 0.000 0.452 188 L N 4.749 125.958 121.223 -0.024 0.000 2.319 188 L HA 0.134 4.473 4.340 -0.001 0.000 0.280 188 L C 0.222 176.992 176.870 -0.167 0.000 1.099 188 L CA 0.406 55.167 54.840 -0.132 0.000 0.828 188 L CB 0.603 42.519 42.059 -0.238 0.000 1.150 188 L HN 0.493 nan 8.230 nan 0.000 0.442 189 N N 2.389 120.974 118.700 -0.191 0.000 2.194 189 N HA 0.180 4.920 4.740 -0.001 0.000 0.231 189 N C -0.864 174.516 175.510 -0.217 0.000 1.247 189 N CA 0.030 53.005 53.050 -0.124 0.000 0.884 189 N CB 0.861 39.348 38.487 0.001 0.000 1.146 189 N HN 0.597 nan 8.380 nan 0.000 0.516 190 T N 0.323 114.578 114.554 -0.498 0.000 2.893 190 T HA 0.592 4.942 4.350 -0.001 0.000 0.293 190 T C -0.719 173.553 174.700 -0.714 0.000 1.027 190 T CA -0.313 61.572 62.100 -0.357 0.000 0.988 190 T CB 1.498 70.260 68.868 -0.176 0.000 1.043 190 T HN -0.141 nan 8.240 nan 0.000 0.461 191 F N -0.126 119.821 119.950 -0.005 0.000 2.654 191 F HA 0.465 4.992 4.527 -0.000 0.000 0.334 191 F C 1.544 177.325 175.800 -0.032 0.000 1.078 191 F CA -1.232 56.760 58.000 -0.013 0.000 0.986 191 F CB 0.612 39.609 39.000 -0.005 0.000 1.362 191 F HN 0.288 nan 8.300 nan 0.000 0.498 192 V N 1.693 121.696 119.914 0.149 0.000 2.324 192 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 192 V C 1.546 177.640 176.094 0.000 0.000 1.060 192 V CA 1.429 63.733 62.300 0.007 0.000 1.042 192 V CB -0.942 30.847 31.823 -0.056 0.000 0.650 192 V HN 0.110 nan 8.190 nan 0.000 0.450 193 K N 0.530 120.964 120.400 0.056 0.000 2.442 193 K HA -0.019 4.301 4.320 -0.001 0.000 0.198 193 K C 0.721 177.339 176.600 0.030 0.000 1.044 193 K CA 0.996 57.303 56.287 0.033 0.000 0.948 193 K CB -0.233 32.292 32.500 0.043 0.000 0.762 193 K HN 0.397 nan 8.250 nan 0.000 0.472 194 D N 0.464 120.891 120.400 0.045 0.000 2.349 194 D HA 0.082 4.722 4.640 -0.001 0.000 0.214 194 D C 1.254 177.554 176.300 -0.001 0.000 1.063 194 D CA 0.425 54.443 54.000 0.029 0.000 0.847 194 D CB 0.384 41.213 40.800 0.048 0.000 0.933 194 D HN 0.287 nan 8.370 nan 0.000 0.513 195 L N -0.072 121.139 121.223 -0.019 0.000 2.701 195 L HA 0.280 4.620 4.340 -0.001 0.000 0.238 195 L C 1.043 177.885 176.870 -0.046 0.000 1.106 195 L CA -0.035 54.784 54.840 -0.036 0.000 0.898 195 L CB 0.305 42.333 42.059 -0.052 0.000 1.188 195 L HN -0.357 nan 8.230 nan 0.000 0.508 196 L N 0.439 121.633 121.223 -0.049 0.000 2.461 196 L HA 0.005 4.344 4.340 -0.001 0.000 0.272 196 L C 1.280 178.121 176.870 -0.049 0.000 1.197 196 L CA -0.319 54.488 54.840 -0.054 0.000 0.836 196 L CB -0.226 41.803 42.059 -0.050 0.000 1.105 196 L HN -0.500 nan 8.230 nan 0.000 0.477 197 L N 2.738 123.922 121.223 -0.065 0.000 2.454 197 L HA 0.295 4.635 4.340 -0.001 0.000 0.256 197 L C -1.713 175.123 176.870 -0.058 0.000 1.136 197 L CA -1.853 52.941 54.840 -0.077 0.000 0.804 197 L CB -0.237 41.738 42.059 -0.139 0.000 1.181 197 L HN 0.035 nan 8.230 nan 0.000 0.469 198 P HA 0.062 nan 4.420 nan 0.000 0.269 198 P C -0.571 176.710 177.300 -0.031 0.000 1.209 198 P CA -0.163 62.918 63.100 -0.032 0.000 0.776 198 P CB 0.623 32.307 31.700 -0.026 0.000 0.876 199 D N 0.069 120.459 120.400 -0.017 0.000 2.158 199 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 199 D C 1.828 178.126 176.300 -0.003 0.000 0.995 199 D CA 2.054 56.049 54.000 -0.009 0.000 0.846 199 D CB -0.418 40.382 40.800 -0.000 0.000 0.941 199 D HN 0.382 nan 8.370 nan 0.000 0.456 200 S N 0.458 116.159 115.700 0.001 0.000 2.382 200 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 200 S C 1.721 176.337 174.600 0.026 0.000 1.027 200 S CA 0.863 59.073 58.200 0.015 0.000 0.991 200 S CB -0.446 62.761 63.200 0.012 0.000 0.823 200 S HN 0.271 nan 8.310 nan 0.000 0.469 201 E N 0.537 120.737 120.200 -0.001 0.000 2.515 201 E HA 0.042 4.392 4.350 -0.001 0.000 0.201 201 E C 0.987 177.608 176.600 0.034 0.000 1.071 201 E CA 0.439 56.837 56.400 -0.003 0.000 0.880 201 E CB -0.014 29.639 29.700 -0.080 0.000 0.828 201 E HN 0.479 nan 8.360 nan 0.000 0.540 202 V N -0.660 119.260 119.914 0.010 0.000 4.262 202 V HA 0.026 4.146 4.120 -0.001 0.000 0.188 202 V C 1.176 177.240 176.094 -0.051 0.000 1.073 202 V CA 0.163 62.413 62.300 -0.082 0.000 1.445 202 V CB -0.075 31.686 31.823 -0.104 0.000 1.904 202 V HN 0.120 nan 8.190 nan 0.000 0.449 203 E N -0.051 120.127 120.200 -0.037 0.000 4.429 203 E HA -0.366 3.983 4.350 -0.001 0.000 0.185 203 E C 1.577 178.188 176.600 0.018 0.000 1.272 203 E CA 1.654 58.071 56.400 0.029 0.000 2.340 203 E CB -1.432 28.327 29.700 0.098 0.000 1.837 203 E HN 0.948 nan 8.360 nan 0.000 0.389 204 H N 1.195 120.305 119.070 0.067 0.000 2.560 204 H HA -0.028 4.528 4.556 -0.001 0.000 0.283 204 H C 1.875 177.255 175.328 0.087 0.000 1.028 204 H CA 1.314 57.404 56.048 0.069 0.000 1.221 204 H CB -0.223 29.580 29.762 0.068 0.000 1.363 204 H HN 0.314 nan 8.280 nan 0.000 0.594 205 L N 0.977 122.052 121.223 -0.247 0.000 2.640 205 L HA 0.168 4.508 4.340 -0.001 0.000 0.230 205 L C 0.377 177.266 176.870 0.031 0.000 1.123 205 L CA -0.276 54.516 54.840 -0.080 0.000 0.900 205 L CB 0.688 42.693 42.059 -0.090 0.000 1.146 205 L HN -0.026 nan 8.230 nan 0.000 0.484 206 V N 1.257 121.186 119.914 0.026 0.000 2.811 206 V HA 0.077 4.197 4.120 -0.001 0.000 0.302 206 V C 0.150 176.288 176.094 0.073 0.000 1.063 206 V CA 0.319 62.659 62.300 0.067 0.000 1.088 206 V CB 1.676 33.529 31.823 0.049 0.000 0.982 206 V HN 0.059 nan 8.190 nan 0.000 0.485 207 I N 3.282 123.914 120.570 0.104 0.000 2.478 207 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 207 I C -0.662 175.495 176.117 0.067 0.000 1.042 207 I CA -0.192 61.141 61.300 0.055 0.000 1.067 207 I CB 1.856 39.849 38.000 -0.012 0.000 1.233 207 I HN 0.587 nan 8.210 nan 0.000 0.431 208 D N 7.747 128.165 120.400 0.030 0.000 2.464 208 D HA 0.349 4.988 4.640 -0.001 0.000 0.243 208 D C -0.468 175.838 176.300 0.009 0.000 1.104 208 D CA -0.367 53.651 54.000 0.030 0.000 0.883 208 D CB 1.044 41.859 40.800 0.025 0.000 1.050 208 D HN 0.418 nan 8.370 nan 0.000 0.524 209 R N 1.856 122.362 120.500 0.010 0.000 2.720 209 R HA 0.357 4.696 4.340 -0.001 0.000 0.272 209 R C 0.692 176.994 176.300 0.003 0.000 0.991 209 R CA -0.677 55.418 56.100 -0.008 0.000 1.010 209 R CB 1.736 32.018 30.300 -0.030 0.000 1.141 209 R HN 0.096 nan 8.270 nan 0.000 0.494 210 K N 0.759 121.157 120.400 -0.004 0.000 2.500 210 K HA 0.086 4.406 4.320 -0.001 0.000 0.206 210 K C -0.305 176.294 176.600 -0.002 0.000 1.034 210 K CA 0.124 56.410 56.287 -0.001 0.000 1.179 210 K CB 0.477 32.975 32.500 -0.003 0.000 0.884 210 K HN 0.437 nan 8.250 nan 0.000 0.493 211 D N 0.618 121.018 120.400 -0.001 0.000 2.379 211 D HA 0.001 4.641 4.640 -0.001 0.000 0.208 211 D C 0.436 176.738 176.300 0.004 0.000 1.065 211 D CA 0.020 54.019 54.000 -0.001 0.000 0.848 211 D CB 0.492 41.290 40.800 -0.004 0.000 0.949 211 D HN 0.169 nan 8.370 nan 0.000 0.509 212 L N 2.244 123.473 121.223 0.011 0.000 2.810 212 L HA -0.083 4.256 4.340 -0.001 0.000 0.279 212 L C -0.219 176.648 176.870 -0.005 0.000 1.144 212 L CA 0.439 55.284 54.840 0.009 0.000 0.998 212 L CB 0.194 42.260 42.059 0.013 0.000 1.342 212 L HN -0.228 nan 8.230 nan 0.000 0.473 213 V N 4.477 124.383 119.914 -0.013 0.000 2.220 213 V HA 0.230 4.350 4.120 -0.001 0.000 0.265 213 V C 0.563 176.639 176.094 -0.030 0.000 1.078 213 V CA -1.099 61.190 62.300 -0.019 0.000 0.872 213 V CB -0.422 31.389 31.823 -0.019 0.000 1.121 213 V HN 0.123 nan 8.190 nan 0.000 0.460 214 M N 3.982 123.565 119.600 -0.028 0.000 2.327 214 M HA 0.127 4.607 4.480 -0.001 0.000 0.353 214 M C 1.364 177.642 176.300 -0.035 0.000 1.539 214 M CA 0.233 55.511 55.300 -0.036 0.000 1.039 214 M CB -0.083 32.501 32.600 -0.028 0.000 1.967 214 M HN -0.083 nan 8.290 nan 0.000 0.459 215 T N -0.691 113.836 114.554 -0.045 0.000 3.091 215 T HA 0.324 4.674 4.350 -0.001 0.000 0.277 215 T C 0.378 175.057 174.700 -0.035 0.000 0.996 215 T CA -0.377 61.700 62.100 -0.038 0.000 0.897 215 T CB 0.417 69.260 68.868 -0.043 0.000 1.109 215 T HN 0.613 nan 8.240 nan 0.000 0.534 216 N N 0.383 119.061 118.700 -0.037 0.000 2.961 216 N HA 0.261 5.000 4.740 -0.001 0.000 0.245 216 N C -1.757 173.737 175.510 -0.028 0.000 1.404 216 N CA -0.467 52.565 53.050 -0.030 0.000 0.880 216 N CB 2.398 40.867 38.487 -0.031 0.000 1.461 216 N HN 0.216 nan 8.380 nan 0.000 0.510 217 Q N 0.534 120.321 119.800 -0.021 0.000 2.205 217 Q HA 0.259 4.599 4.340 -0.001 0.000 0.249 217 Q C -0.645 175.344 176.000 -0.018 0.000 0.948 217 Q CA -0.608 55.183 55.803 -0.019 0.000 0.895 217 Q CB 1.559 30.288 28.738 -0.016 0.000 1.249 217 Q HN 0.431 nan 8.270 nan 0.000 0.458 218 E N 1.636 121.826 120.200 -0.017 0.000 2.414 218 E HA 0.062 4.411 4.350 -0.001 0.000 0.263 218 E C -0.688 175.901 176.600 -0.018 0.000 1.000 218 E CA -0.042 56.349 56.400 -0.015 0.000 0.914 218 E CB 0.312 30.005 29.700 -0.013 0.000 0.948 218 E HN 0.406 nan 8.360 nan 0.000 0.444 219 I N 2.384 122.942 120.570 -0.021 0.000 2.886 219 I HA 0.201 4.371 4.170 -0.001 0.000 0.299 219 I C 0.940 177.033 176.117 -0.039 0.000 1.044 219 I CA -0.700 60.582 61.300 -0.030 0.000 1.310 219 I CB 0.962 38.941 38.000 -0.035 0.000 1.441 219 I HN -0.064 nan 8.210 nan 0.000 0.578 220 E N 1.916 122.090 120.200 -0.044 0.000 2.489 220 E HA 0.198 4.547 4.350 -0.001 0.000 0.204 220 E C 0.235 176.795 176.600 -0.066 0.000 1.006 220 E CA -0.048 56.324 56.400 -0.046 0.000 0.936 220 E CB 0.131 29.811 29.700 -0.034 0.000 1.002 220 E HN 0.490 nan 8.360 nan 0.000 0.488 221 Q N 0.623 120.372 119.800 -0.085 0.000 2.372 221 Q HA 0.395 4.735 4.340 -0.001 0.000 0.273 221 Q C -0.788 175.095 176.000 -0.196 0.000 1.078 221 Q CA -0.806 54.925 55.803 -0.120 0.000 0.806 221 Q CB 2.166 30.852 28.738 -0.087 0.000 1.332 221 Q HN 0.203 nan 8.270 nan 0.000 0.435 222 T N -0.489 113.867 114.554 -0.331 0.000 2.855 222 T HA 0.344 4.694 4.350 -0.001 0.000 0.314 222 T C -0.041 174.384 174.700 -0.458 0.000 1.077 222 T CA -0.219 61.482 62.100 -0.664 0.000 1.095 222 T CB 0.515 68.609 68.868 -1.291 0.000 0.987 222 T HN 0.613 nan 8.240 nan 0.000 0.546 223 T N 1.270 115.583 114.554 -0.402 0.000 3.047 223 T HA 0.443 4.793 4.350 -0.001 0.000 0.340 223 T C -3.058 171.763 174.700 0.202 0.000 1.421 223 T CA -1.222 60.857 62.100 -0.036 0.000 1.090 223 T CB 2.156 71.011 68.868 -0.021 0.000 1.292 223 T HN 0.535 nan 8.240 nan 0.000 0.480 224 P HA 0.303 nan 4.420 nan 0.000 0.219 224 P C -0.942 176.422 177.300 0.107 0.000 1.832 224 P CA -0.395 62.839 63.100 0.223 0.000 1.014 224 P CB -0.600 31.185 31.700 0.142 0.000 1.939 225 K N -1.092 119.370 120.400 0.102 0.000 2.597 225 K HA 0.433 4.752 4.320 -0.001 0.000 0.282 225 K C -0.712 175.924 176.600 0.060 0.000 0.975 225 K CA -0.856 55.466 56.287 0.059 0.000 0.867 225 K CB 0.252 32.779 32.500 0.045 0.000 1.465 225 K HN -0.068 nan 8.250 nan 0.000 0.417 226 T N -0.681 113.892 114.554 0.032 0.000 2.814 226 T HA 0.334 4.683 4.350 -0.001 0.000 0.297 226 T C 0.065 174.832 174.700 0.113 0.000 0.956 226 T CA -0.657 61.458 62.100 0.024 0.000 1.123 226 T CB 0.613 69.416 68.868 -0.110 0.000 0.902 226 T HN 0.322 nan 8.240 nan 0.000 0.528 227 V N 4.560 124.577 119.914 0.172 0.000 2.313 227 V HA 0.399 4.519 4.120 -0.001 0.000 0.278 227 V C 0.636 176.853 176.094 0.206 0.000 1.017 227 V CA -0.958 61.433 62.300 0.151 0.000 0.823 227 V CB 0.975 32.847 31.823 0.082 0.000 1.010 227 V HN 0.882 nan 8.190 nan 0.000 0.443 228 R N 3.751 124.334 120.500 0.137 0.000 2.389 228 R HA 0.423 4.763 4.340 -0.001 0.000 0.295 228 R C 0.209 176.437 176.300 -0.121 0.000 1.075 228 R CA -0.194 55.849 56.100 -0.095 0.000 1.005 228 R CB 0.784 31.005 30.300 -0.131 0.000 0.987 228 R HN 0.749 nan 8.270 nan 0.000 0.452 229 L N 2.572 123.675 121.223 -0.199 0.000 2.642 229 L HA 0.384 4.724 4.340 -0.001 0.000 0.233 229 L C 0.974 177.763 176.870 -0.136 0.000 1.077 229 L CA 0.182 54.943 54.840 -0.131 0.000 0.879 229 L CB 0.887 42.884 42.059 -0.103 0.000 1.151 229 L HN 0.820 nan 8.230 nan 0.000 0.495 230 G N -0.256 108.428 108.800 -0.193 0.000 2.495 230 G HA2 0.579 4.539 3.960 -0.001 0.000 0.294 230 G HA3 0.579 4.539 3.960 -0.001 0.000 0.294 230 G C -1.959 172.848 174.900 -0.155 0.000 1.397 230 G CA -0.364 44.652 45.100 -0.140 0.000 0.790 230 G HN -0.150 nan 8.290 nan 0.000 0.486 231 I N -0.635 119.883 120.570 -0.087 0.000 2.865 231 I HA 0.658 4.828 4.170 -0.001 0.000 0.302 231 I C -0.810 175.301 176.117 -0.010 0.000 1.140 231 I CA -1.139 60.126 61.300 -0.058 0.000 1.021 231 I CB 2.632 40.602 38.000 -0.050 0.000 1.233 231 I HN 0.360 nan 8.210 nan 0.000 0.427 232 V N 3.717 123.643 119.914 0.020 0.000 2.914 232 V HA 0.743 4.863 4.120 -0.001 0.000 0.314 232 V C 0.666 176.766 176.094 0.010 0.000 1.084 232 V CA 0.632 62.951 62.300 0.031 0.000 0.963 232 V CB 1.581 33.450 31.823 0.078 0.000 1.025 232 V HN 1.075 nan 8.190 nan 0.000 0.432 233 G N 4.245 113.044 108.800 -0.003 0.000 2.629 233 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.313 233 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.313 233 G C 0.578 175.474 174.900 -0.006 0.000 1.217 233 G CA 0.958 46.053 45.100 -0.008 0.000 0.994 233 G HN 0.709 nan 8.290 nan 0.000 0.549 234 K N 2.664 123.062 120.400 -0.004 0.000 2.399 234 K HA 0.088 4.408 4.320 -0.001 0.000 0.204 234 K C 0.178 176.776 176.600 -0.003 0.000 1.023 234 K CA -0.297 55.988 56.287 -0.004 0.000 1.127 234 K CB 0.569 33.068 32.500 -0.002 0.000 0.856 234 K HN 0.271 nan 8.250 nan 0.000 0.514 235 G N 2.172 110.971 108.800 -0.002 0.000 2.221 235 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.265 235 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.265 235 G C 0.136 175.040 174.900 0.007 0.000 1.041 235 G CA -0.643 44.454 45.100 -0.006 0.000 0.807 235 G HN 0.158 nan 8.290 nan 0.000 0.502 236 G N -1.094 107.715 108.800 0.015 0.000 2.525 236 G HA2 0.275 4.235 3.960 -0.001 0.000 0.287 236 G HA3 0.275 4.235 3.960 -0.001 0.000 0.287 236 G C -0.509 174.414 174.900 0.037 0.000 1.350 236 G CA -0.758 44.355 45.100 0.022 0.000 1.039 236 G HN -0.002 nan 8.290 nan 0.000 0.513 237 Q N -0.406 119.418 119.800 0.041 0.000 2.255 237 Q HA 0.371 4.711 4.340 -0.001 0.000 0.280 237 Q C 1.070 177.108 176.000 0.063 0.000 1.068 237 Q CA 1.177 57.013 55.803 0.055 0.000 0.911 237 Q CB 0.702 29.470 28.738 0.050 0.000 1.157 237 Q HN 1.102 nan 8.270 nan 0.000 0.380 238 G N 2.851 111.706 108.800 0.092 0.000 2.176 238 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.232 238 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.232 238 G C 0.178 175.192 174.900 0.190 0.000 0.986 238 G CA 0.127 45.304 45.100 0.128 0.000 0.643 238 G HN 0.704 nan 8.290 nan 0.000 0.522 239 E N -0.221 120.062 120.200 0.140 0.000 2.734 239 E HA 0.258 4.608 4.350 -0.001 0.000 0.211 239 E C 0.590 177.243 176.600 0.088 0.000 0.991 239 E CA -0.444 56.048 56.400 0.154 0.000 1.065 239 E CB 0.753 30.489 29.700 0.060 0.000 1.047 239 E HN 0.449 nan 8.360 nan 0.000 0.470 240 R N 1.152 121.661 120.500 0.015 0.000 2.514 240 R HA 0.574 4.914 4.340 -0.001 0.000 0.301 240 R C -0.451 175.587 176.300 -0.436 0.000 0.962 240 R CA -0.517 55.459 56.100 -0.207 0.000 0.882 240 R CB 1.898 32.094 30.300 -0.174 0.000 1.143 240 R HN -0.015 nan 8.270 nan 0.000 0.452 241 I N 2.954 123.155 120.570 -0.615 0.000 2.433 241 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 241 I C -0.837 174.784 176.117 -0.828 0.000 1.001 241 I CA -0.822 60.071 61.300 -0.678 0.000 1.119 241 I CB 1.124 38.868 38.000 -0.426 0.000 1.289 241 I HN 0.450 nan 8.210 nan 0.000 0.438 242 Y N 2.620 122.663 120.300 -0.429 0.000 2.587 242 Y HA 0.429 4.978 4.550 -0.000 0.000 0.337 242 Y C 0.549 176.397 175.900 -0.086 0.000 1.065 242 Y CA -0.840 57.109 58.100 -0.251 0.000 1.126 242 Y CB 1.767 40.069 38.460 -0.264 0.000 1.279 242 Y HN 0.452 nan 8.280 nan 0.000 0.489 243 S N -0.212 115.593 115.700 0.176 0.000 2.565 243 S HA 0.118 4.588 4.470 -0.001 0.000 0.274 243 S C 0.823 175.553 174.600 0.218 0.000 1.309 243 S CA -0.231 58.055 58.200 0.142 0.000 1.043 243 S CB 0.370 63.617 63.200 0.079 0.000 0.939 243 S HN 0.788 nan 8.310 nan 0.000 0.504 244 T N 2.332 116.988 114.554 0.169 0.000 3.215 244 T HA 0.171 4.521 4.350 -0.001 0.000 0.254 244 T C 1.224 175.971 174.700 0.079 0.000 1.149 244 T CA 0.199 62.378 62.100 0.131 0.000 1.042 244 T CB -0.199 68.714 68.868 0.075 0.000 0.966 244 T HN 0.533 nan 8.240 nan 0.000 0.534 245 R N 0.464 120.994 120.500 0.050 0.000 2.362 245 R HA 0.458 4.797 4.340 -0.001 0.000 0.227 245 R C 1.276 177.538 176.300 -0.064 0.000 0.905 245 R CA 0.085 56.159 56.100 -0.044 0.000 1.067 245 R CB 0.095 30.348 30.300 -0.080 0.000 1.078 245 R HN 0.521 nan 8.270 nan 0.000 0.516 246 G N -0.381 108.466 108.800 0.078 0.000 3.247 246 G HA2 0.430 4.389 3.960 -0.001 0.000 0.163 246 G HA3 0.430 4.389 3.960 -0.001 0.000 0.163 246 G C -0.437 174.603 174.900 0.234 0.000 1.206 246 G CA -0.433 44.751 45.100 0.140 0.000 0.918 246 G HN 0.182 nan 8.290 nan 0.000 0.625 247 I N -2.171 118.495 120.570 0.160 0.000 2.910 247 I HA 0.838 5.008 4.170 -0.001 0.000 0.310 247 I C 0.198 176.352 176.117 0.061 0.000 1.043 247 I CA -1.321 60.042 61.300 0.105 0.000 1.053 247 I CB 2.118 40.156 38.000 0.063 0.000 1.242 247 I HN 0.587 nan 8.210 nan 0.000 0.452 248 A N 4.171 127.010 122.820 0.032 0.000 2.332 248 A HA 0.611 4.931 4.320 -0.001 0.000 0.258 248 A C 0.161 177.726 177.584 -0.032 0.000 1.087 248 A CA -0.657 51.414 52.037 0.055 0.000 0.802 248 A CB 0.281 19.284 19.000 0.006 0.000 1.042 248 A HN 0.799 nan 8.150 nan 0.000 0.489 249 I N -0.928 119.598 120.570 -0.073 0.000 3.110 249 I HA 0.155 4.324 4.170 -0.001 0.000 0.314 249 I C 0.262 176.361 176.117 -0.030 0.000 1.020 249 I CA -0.817 60.401 61.300 -0.137 0.000 1.169 249 I CB -0.154 37.695 38.000 -0.251 0.000 1.437 249 I HN -0.162 nan 8.210 nan 0.000 0.595 250 T N 4.352 118.892 114.554 -0.023 0.000 2.829 250 T HA 0.090 4.440 4.350 -0.001 0.000 0.293 250 T C 0.332 175.053 174.700 0.034 0.000 0.970 250 T CA -0.438 61.669 62.100 0.010 0.000 1.168 250 T CB -0.316 68.558 68.868 0.009 0.000 0.911 250 T HN -0.128 nan 8.240 nan 0.000 0.535 251 L N 4.510 125.764 121.223 0.052 0.000 2.439 251 L HA 0.156 4.496 4.340 -0.001 0.000 0.269 251 L C 0.899 177.810 176.870 0.067 0.000 1.179 251 L CA 0.012 54.896 54.840 0.073 0.000 0.828 251 L CB 0.796 42.915 42.059 0.100 0.000 1.106 251 L HN 0.373 nan 8.230 nan 0.000 0.467 252 S N 1.463 117.202 115.700 0.065 0.000 2.632 252 S HA 0.480 4.949 4.470 -0.001 0.000 0.289 252 S C 0.284 174.908 174.600 0.041 0.000 1.115 252 S CA -0.811 57.425 58.200 0.059 0.000 0.889 252 S CB 2.323 65.561 63.200 0.064 0.000 1.116 252 S HN 0.069 nan 8.310 nan 0.000 0.486 253 A N -0.145 122.688 122.820 0.021 0.000 1.956 253 A HA 0.330 4.649 4.320 -0.001 0.000 0.212 253 A C 0.726 178.157 177.584 -0.255 0.000 1.188 253 A CA 0.318 52.280 52.037 -0.126 0.000 0.675 253 A CB -0.568 18.312 19.000 -0.200 0.000 0.845 253 A HN 0.821 nan 8.150 nan 0.000 0.455 254 Y N 0.180 120.504 120.300 0.039 0.000 2.660 254 Y HA 0.386 4.936 4.550 -0.001 0.000 0.254 254 Y C 1.489 177.402 175.900 0.022 0.000 1.176 254 Y CA -0.682 57.436 58.100 0.031 0.000 1.195 254 Y CB 0.026 38.503 38.460 0.029 0.000 1.190 254 Y HN 0.281 nan 8.280 nan 0.000 0.535 255 G N 0.166 109.039 108.800 0.121 0.000 2.664 255 G HA2 0.408 4.367 3.960 -0.001 0.000 0.242 255 G HA3 0.408 4.367 3.960 -0.001 0.000 0.242 255 G C 0.447 175.378 174.900 0.053 0.000 1.225 255 G CA 0.345 45.493 45.100 0.081 0.000 0.849 255 G HN 0.372 nan 8.290 nan 0.000 0.581 256 G N -1.932 106.894 108.800 0.043 0.000 3.209 256 G HA2 0.844 4.804 3.960 -0.001 0.000 0.236 256 G HA3 0.844 4.804 3.960 -0.001 0.000 0.236 256 G C 0.166 175.076 174.900 0.018 0.000 1.329 256 G CA 0.040 45.155 45.100 0.025 0.000 1.015 256 G HN 2.071 nan 8.290 nan 0.000 0.571 257 G N -1.707 107.094 108.800 0.002 0.000 2.699 257 G HA2 0.101 4.061 3.960 -0.001 0.000 0.686 257 G HA3 0.101 4.061 3.960 -0.001 0.000 0.686 257 G C 0.564 175.429 174.900 -0.058 0.000 1.301 257 G CA 0.191 45.286 45.100 -0.009 0.000 0.816 257 G HN 1.394 nan 8.290 nan 0.000 0.595 258 I N -0.294 120.194 120.570 -0.137 0.000 2.361 258 I HA 0.185 4.354 4.170 -0.001 0.000 0.251 258 I C 1.476 177.384 176.117 -0.348 0.000 1.133 258 I CA 1.080 62.208 61.300 -0.287 0.000 1.413 258 I CB -0.258 37.482 38.000 -0.433 0.000 1.073 258 I HN 0.387 nan 8.210 nan 0.000 0.424 259 F N 1.770 121.699 119.950 -0.034 0.000 2.899 259 F HA 0.534 5.061 4.527 -0.001 0.000 0.308 259 F C 1.087 176.852 175.800 -0.058 0.000 1.221 259 F CA -0.577 57.398 58.000 -0.040 0.000 1.265 259 F CB -1.201 37.779 39.000 -0.033 0.000 1.253 259 F HN -0.044 nan 8.300 nan 0.000 0.534 260 A N 1.114 123.951 122.820 0.027 0.000 2.555 260 A HA 0.142 4.461 4.320 -0.001 0.000 0.233 260 A C 1.549 179.078 177.584 -0.090 0.000 1.060 260 A CA -0.030 51.990 52.037 -0.028 0.000 0.759 260 A CB 0.215 19.177 19.000 -0.063 0.000 0.995 260 A HN 0.667 nan 8.150 nan 0.000 0.506 261 K N 0.110 120.479 120.400 -0.050 0.000 3.507 261 K HA -0.254 4.065 4.320 -0.001 0.000 0.306 261 K C 0.417 177.011 176.600 -0.011 0.000 1.228 261 K CA 1.057 57.317 56.287 -0.045 0.000 1.016 261 K CB -1.372 31.079 32.500 -0.082 0.000 1.305 261 K HN 0.613 nan 8.250 nan 0.000 0.417 262 T N -3.764 110.791 114.554 0.002 0.000 2.980 262 T HA 0.223 4.573 4.350 -0.001 0.000 0.252 262 T C 0.443 175.247 174.700 0.173 0.000 0.962 262 T CA -0.492 61.665 62.100 0.094 0.000 0.932 262 T CB 1.120 70.048 68.868 0.099 0.000 1.188 262 T HN 0.057 nan 8.240 nan 0.000 0.500 263 G N -0.117 108.757 108.800 0.123 0.000 2.661 263 G HA2 0.363 4.323 3.960 -0.001 0.000 0.685 263 G HA3 0.363 4.323 3.960 -0.001 0.000 0.685 263 G C -0.145 174.660 174.900 -0.158 0.000 1.298 263 G CA -0.453 44.665 45.100 0.030 0.000 0.855 263 G HN 1.076 nan 8.290 nan 0.000 0.560 264 G N -1.093 107.316 108.800 -0.652 0.000 2.420 264 G HA2 0.787 4.747 3.960 -0.001 0.000 0.331 264 G HA3 0.787 4.747 3.960 -0.001 0.000 0.331 264 G C -1.272 173.054 174.900 -0.958 0.000 1.168 264 G CA -0.649 43.772 45.100 -1.132 0.000 0.936 264 G HN 0.837 nan 8.290 nan 0.000 0.479 265 Y N -0.123 119.993 120.300 -0.307 0.000 2.512 265 Y HA 0.392 4.942 4.550 -0.001 0.000 0.348 265 Y C -0.003 175.830 175.900 -0.113 0.000 0.990 265 Y CA -0.975 57.046 58.100 -0.132 0.000 1.033 265 Y CB 2.545 40.978 38.460 -0.046 0.000 1.259 265 Y HN 0.325 nan 8.280 nan 0.000 0.461 266 L N 4.378 125.628 121.223 0.044 0.000 2.312 266 L HA 0.441 4.781 4.340 -0.001 0.000 0.287 266 L C -1.246 175.656 176.870 0.053 0.000 1.091 266 L CA -0.432 54.421 54.840 0.022 0.000 0.846 266 L CB -0.069 41.988 42.059 -0.003 0.000 1.219 266 L HN 0.453 nan 8.230 nan 0.000 0.439 267 V N 4.273 124.215 119.914 0.048 0.000 2.409 267 V HA 0.256 4.376 4.120 -0.001 0.000 0.291 267 V C 0.511 176.620 176.094 0.025 0.000 1.020 267 V CA -0.813 61.510 62.300 0.039 0.000 0.848 267 V CB 1.363 33.210 31.823 0.040 0.000 0.990 267 V HN 0.883 nan 8.190 nan 0.000 0.430 268 N N 3.940 122.651 118.700 0.018 0.000 2.708 268 N HA -0.261 4.479 4.740 -0.001 0.000 0.251 268 N C 1.131 176.649 175.510 0.013 0.000 1.017 268 N CA 0.749 53.806 53.050 0.012 0.000 0.742 268 N CB -0.682 37.811 38.487 0.010 0.000 0.943 268 N HN 1.377 nan 8.380 nan 0.000 0.539 269 G N -1.734 107.074 108.800 0.014 0.000 2.213 269 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.236 269 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.236 269 G C -0.032 174.879 174.900 0.018 0.000 0.991 269 G CA 0.748 45.856 45.100 0.013 0.000 0.629 269 G HN 0.451 nan 8.290 nan 0.000 0.517 270 K N 0.473 120.888 120.400 0.025 0.000 2.350 270 K HA 0.751 5.071 4.320 -0.001 0.000 0.241 270 K C -0.003 176.623 176.600 0.044 0.000 0.994 270 K CA -0.126 56.183 56.287 0.036 0.000 0.839 270 K CB 1.633 34.157 32.500 0.041 0.000 1.244 270 K HN 0.359 nan 8.250 nan 0.000 0.443 271 T N -1.037 113.558 114.554 0.069 0.000 2.794 271 T HA 0.773 5.123 4.350 -0.001 0.000 0.280 271 T C -0.516 174.282 174.700 0.164 0.000 0.987 271 T CA -0.971 61.172 62.100 0.072 0.000 0.993 271 T CB 0.665 69.591 68.868 0.096 0.000 0.939 271 T HN 0.750 nan 8.240 nan 0.000 0.449 272 R N 1.188 121.762 120.500 0.123 0.000 2.752 272 R HA 0.637 4.977 4.340 -0.001 0.000 0.271 272 R C -1.012 175.406 176.300 0.198 0.000 1.026 272 R CA -1.374 54.861 56.100 0.226 0.000 0.901 272 R CB 1.245 31.628 30.300 0.138 0.000 1.243 272 R HN 0.726 nan 8.270 nan 0.000 0.463 273 K N 1.092 121.665 120.400 0.289 0.000 2.148 273 K HA 0.467 4.786 4.320 -0.001 0.000 0.239 273 K C -0.515 176.212 176.600 0.211 0.000 1.018 273 K CA -0.947 55.498 56.287 0.264 0.000 0.923 273 K CB 0.786 33.449 32.500 0.270 0.000 1.117 273 K HN 0.375 nan 8.250 nan 0.000 0.477 274 L N 0.739 122.084 121.223 0.204 0.000 2.439 274 L HA 0.261 4.601 4.340 -0.001 0.000 0.261 274 L C 0.359 177.393 176.870 0.273 0.000 1.153 274 L CA -0.822 54.120 54.840 0.170 0.000 0.808 274 L CB 0.546 42.659 42.059 0.091 0.000 1.126 274 L HN 0.689 nan 8.230 nan 0.000 0.460 275 H N 1.930 121.068 119.070 0.114 0.000 2.482 275 H HA 0.192 4.748 4.556 -0.001 0.000 0.344 275 H C -1.938 173.419 175.328 0.048 0.000 1.151 275 H CA -1.367 54.746 56.048 0.109 0.000 1.300 275 H CB 1.625 31.410 29.762 0.038 0.000 1.494 275 H HN 0.241 nan 8.280 nan 0.000 0.542 276 P HA -0.188 nan 4.420 nan 0.000 0.216 276 P C 1.228 178.426 177.300 -0.170 0.000 1.150 276 P CA 1.515 64.448 63.100 -0.278 0.000 0.843 276 P CB 0.200 31.663 31.700 -0.396 0.000 0.787 277 R N 0.227 120.794 120.500 0.111 0.000 2.115 277 R HA -0.085 4.254 4.340 -0.001 0.000 0.226 277 R C 1.968 178.238 176.300 -0.049 0.000 1.100 277 R CA 1.411 57.542 56.100 0.053 0.000 0.980 277 R CB -0.622 29.774 30.300 0.159 0.000 0.875 277 R HN 0.195 nan 8.270 nan 0.000 0.445 278 E N -1.056 119.146 120.200 0.004 0.000 2.274 278 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 278 E C 1.864 178.387 176.600 -0.127 0.000 0.996 278 E CA 0.969 57.336 56.400 -0.055 0.000 0.840 278 E CB -0.001 29.684 29.700 -0.025 0.000 0.772 278 E HN 0.360 nan 8.360 nan 0.000 0.491 279 C N 0.689 119.873 119.300 -0.192 0.000 2.466 279 C HA -0.009 4.451 4.460 -0.001 0.000 0.278 279 C C 2.893 177.536 174.990 -0.578 0.000 1.288 279 C CA 0.776 59.613 59.018 -0.301 0.000 1.722 279 C CB -0.782 26.792 27.740 -0.277 0.000 2.017 279 C HN 0.534 nan 8.230 nan 0.000 0.488 280 A N 0.879 123.194 122.820 -0.843 0.000 1.883 280 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 280 A C 2.208 179.680 177.584 -0.185 0.000 1.186 280 A CA 1.600 53.193 52.037 -0.740 0.000 0.624 280 A CB -0.519 18.205 19.000 -0.461 0.000 0.822 280 A HN 0.669 nan 8.150 nan 0.000 0.444 281 R N -0.400 120.018 120.500 -0.138 0.000 2.073 281 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 281 R C 1.970 178.245 176.300 -0.042 0.000 1.134 281 R CA 1.691 57.760 56.100 -0.052 0.000 0.952 281 R CB -0.771 29.498 30.300 -0.052 0.000 0.850 281 R HN 0.573 nan 8.270 nan 0.000 0.433 282 V N -1.440 118.433 119.914 -0.069 0.000 3.383 282 V HA -0.029 4.091 4.120 -0.001 0.000 0.272 282 V C 1.453 177.548 176.094 0.001 0.000 1.181 282 V CA 1.259 63.533 62.300 -0.043 0.000 1.171 282 V CB -0.216 31.573 31.823 -0.057 0.000 0.800 282 V HN 0.208 nan 8.190 nan 0.000 0.515 283 M N 0.506 120.130 119.600 0.040 0.000 2.356 283 M HA 0.416 4.896 4.480 -0.001 0.000 0.262 283 M C 1.644 178.031 176.300 0.145 0.000 1.097 283 M CA 0.787 56.175 55.300 0.146 0.000 0.991 283 M CB 0.055 32.835 32.600 0.300 0.000 1.450 283 M HN 0.683 nan 8.290 nan 0.000 0.495 284 G N 0.448 109.288 108.800 0.068 0.000 2.179 284 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 284 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 284 G C -0.219 174.648 174.900 -0.055 0.000 0.977 284 G CA -0.119 44.968 45.100 -0.022 0.000 0.641 284 G HN 0.426 nan 8.290 nan 0.000 0.533 285 Y N 2.443 122.714 120.300 -0.049 0.000 2.336 285 Y HA 0.105 4.655 4.550 -0.000 0.000 0.331 285 Y C -1.106 174.788 175.900 -0.009 0.000 1.211 285 Y CA -2.827 55.249 58.100 -0.040 0.000 1.346 285 Y CB 0.086 38.524 38.460 -0.038 0.000 1.271 285 Y HN -0.434 nan 8.280 nan 0.000 0.538 286 P HA 0.020 nan 4.420 nan 0.000 0.278 286 P C -0.427 176.961 177.300 0.146 0.000 1.238 286 P CA -0.724 62.441 63.100 0.108 0.000 0.794 286 P CB 1.003 32.753 31.700 0.083 0.000 0.955 287 D N 0.237 120.692 120.400 0.093 0.000 2.354 287 D HA -0.077 4.563 4.640 -0.001 0.000 0.216 287 D C 1.616 177.972 176.300 0.093 0.000 0.970 287 D CA 0.968 55.019 54.000 0.085 0.000 0.905 287 D CB 0.094 40.922 40.800 0.047 0.000 0.903 287 D HN 0.227 nan 8.370 nan 0.000 0.508 288 S N -1.115 114.645 115.700 0.100 0.000 2.593 288 S HA -0.048 4.421 4.470 -0.001 0.000 0.217 288 S C 0.581 175.237 174.600 0.093 0.000 0.966 288 S CA -0.547 57.697 58.200 0.073 0.000 0.914 288 S CB -0.335 62.893 63.200 0.046 0.000 0.776 288 S HN 0.198 nan 8.310 nan 0.000 0.523 289 Y N 4.563 124.895 120.300 0.052 0.000 2.319 289 Y HA 0.199 4.749 4.550 -0.001 0.000 0.328 289 Y C -0.026 175.902 175.900 0.047 0.000 1.133 289 Y CA -0.981 57.154 58.100 0.059 0.000 1.265 289 Y CB 0.632 39.207 38.460 0.191 0.000 1.218 289 Y HN -0.405 nan 8.280 nan 0.000 0.508 290 K N 6.490 126.658 120.400 -0.387 0.000 2.227 290 K HA 0.222 4.541 4.320 -0.001 0.000 0.280 290 K C -0.265 176.237 176.600 -0.162 0.000 1.041 290 K CA -0.604 55.551 56.287 -0.221 0.000 0.905 290 K CB 0.294 32.645 32.500 -0.247 0.000 1.068 290 K HN 0.226 nan 8.250 nan 0.000 0.470 291 V N -0.116 119.826 119.914 0.047 0.000 3.036 291 V HA 0.227 4.347 4.120 -0.001 0.000 0.308 291 V C 0.383 176.521 176.094 0.073 0.000 1.070 291 V CA -0.731 61.653 62.300 0.141 0.000 1.056 291 V CB 1.190 33.137 31.823 0.206 0.000 1.084 291 V HN 0.758 nan 8.190 nan 0.000 0.471 292 H N 4.196 123.263 119.070 -0.005 0.000 2.815 292 H HA 0.228 4.784 4.556 -0.001 0.000 0.350 292 H C -1.542 173.764 175.328 -0.037 0.000 1.080 292 H CA -0.778 55.257 56.048 -0.021 0.000 1.433 292 H CB 1.997 31.746 29.762 -0.022 0.000 1.432 292 H HN 0.625 nan 8.280 nan 0.000 0.592 293 P HA -0.105 nan 4.420 nan 0.000 0.225 293 P C 0.430 177.685 177.300 -0.075 0.000 1.148 293 P CA 0.557 63.553 63.100 -0.173 0.000 0.779 293 P CB 0.321 31.887 31.700 -0.223 0.000 0.780 294 S N 0.405 116.129 115.700 0.041 0.000 2.411 294 S HA 0.220 4.689 4.470 -0.001 0.000 0.294 294 S C 1.495 176.100 174.600 0.008 0.000 1.115 294 S CA -0.141 58.091 58.200 0.054 0.000 1.071 294 S CB 0.148 63.405 63.200 0.095 0.000 0.967 294 S HN 0.211 nan 8.310 nan 0.000 0.488 295 T N 2.448 116.968 114.554 -0.056 0.000 2.803 295 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 295 T C 1.966 176.595 174.700 -0.119 0.000 1.052 295 T CA 1.803 63.804 62.100 -0.164 0.000 1.136 295 T CB -0.651 68.130 68.868 -0.145 0.000 0.864 295 T HN 0.530 nan 8.240 nan 0.000 0.467 296 S N 0.515 116.221 115.700 0.010 0.000 2.368 296 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 296 S C 2.282 176.887 174.600 0.007 0.000 1.030 296 S CA 1.104 59.351 58.200 0.077 0.000 0.999 296 S CB -0.460 62.753 63.200 0.022 0.000 0.844 296 S HN 0.538 nan 8.310 nan 0.000 0.459 297 Q N 0.320 120.060 119.800 -0.100 0.000 2.245 297 Q HA 0.194 4.534 4.340 -0.001 0.000 0.201 297 Q C 2.425 178.341 176.000 -0.141 0.000 0.955 297 Q CA 1.046 56.736 55.803 -0.187 0.000 0.870 297 Q CB -0.666 27.834 28.738 -0.397 0.000 0.945 297 Q HN 0.625 nan 8.270 nan 0.000 0.461 298 A N 0.286 123.042 122.820 -0.108 0.000 1.877 298 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 298 A C 1.811 179.391 177.584 -0.007 0.000 1.186 298 A CA 1.248 53.230 52.037 -0.091 0.000 0.620 298 A CB -0.841 18.090 19.000 -0.114 0.000 0.822 298 A HN 0.272 nan 8.150 nan 0.000 0.443 299 Y N 0.134 120.469 120.300 0.057 0.000 2.165 299 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 299 Y C 2.406 178.310 175.900 0.006 0.000 1.155 299 Y CA 1.702 59.844 58.100 0.070 0.000 1.164 299 Y CB -0.447 38.032 38.460 0.031 0.000 0.978 299 Y HN 0.377 nan 8.280 nan 0.000 0.513 300 K N -0.088 120.361 120.400 0.083 0.000 2.097 300 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 300 K C 1.292 177.842 176.600 -0.084 0.000 1.049 300 K CA 1.028 57.272 56.287 -0.071 0.000 0.933 300 K CB 0.053 32.451 32.500 -0.171 0.000 0.717 300 K HN 0.183 nan 8.250 nan 0.000 0.442 301 Q N -0.408 119.321 119.800 -0.118 0.000 2.049 301 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 301 Q C 1.795 177.646 176.000 -0.250 0.000 0.971 301 Q CA 0.671 56.349 55.803 -0.209 0.000 0.833 301 Q CB -0.072 28.476 28.738 -0.316 0.000 0.896 301 Q HN 0.317 nan 8.270 nan 0.000 0.434 302 F N 0.180 120.107 119.950 -0.039 0.000 2.365 302 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 302 F C 2.191 177.993 175.800 0.004 0.000 1.090 302 F CA 1.194 59.162 58.000 -0.052 0.000 1.408 302 F CB -0.521 38.442 39.000 -0.062 0.000 1.060 302 F HN 0.129 nan 8.300 nan 0.000 0.534 303 G N -0.270 108.618 108.800 0.147 0.000 2.511 303 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 303 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 303 G C 2.083 177.018 174.900 0.059 0.000 1.133 303 G CA 0.003 45.163 45.100 0.101 0.000 0.792 303 G HN 0.209 nan 8.290 nan 0.000 0.539 304 N N -0.075 118.645 118.700 0.033 0.000 2.373 304 N HA 0.099 4.838 4.740 -0.001 0.000 0.181 304 N C 1.332 176.870 175.510 0.048 0.000 1.082 304 N CA -0.263 52.807 53.050 0.034 0.000 0.885 304 N CB 0.156 38.660 38.487 0.029 0.000 0.977 304 N HN 0.050 nan 8.380 nan 0.000 0.462 305 S N -0.313 115.426 115.700 0.066 0.000 2.625 305 S HA 0.142 4.611 4.470 -0.001 0.000 0.258 305 S C -0.554 174.103 174.600 0.094 0.000 1.256 305 S CA -0.367 57.895 58.200 0.104 0.000 0.983 305 S CB 0.732 64.022 63.200 0.150 0.000 1.032 305 S HN -0.264 nan 8.310 nan 0.000 0.572 306 V N 0.943 120.919 119.914 0.103 0.000 2.823 306 V HA 0.402 4.522 4.120 -0.001 0.000 0.312 306 V C -0.744 175.359 176.094 0.015 0.000 1.072 306 V CA -0.719 61.585 62.300 0.007 0.000 0.937 306 V CB 2.145 33.882 31.823 -0.145 0.000 1.013 306 V HN 0.017 nan 8.190 nan 0.000 0.430 307 V N 7.746 127.654 119.914 -0.009 0.000 2.405 307 V HA 0.136 4.255 4.120 -0.001 0.000 0.264 307 V C 1.496 177.500 176.094 -0.150 0.000 1.048 307 V CA -0.196 62.084 62.300 -0.034 0.000 0.966 307 V CB 0.636 32.459 31.823 0.000 0.000 1.015 307 V HN 0.768 nan 8.190 nan 0.000 0.477 308 I N 3.782 124.210 120.570 -0.236 0.000 2.113 308 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 308 I C 2.241 178.199 176.117 -0.265 0.000 1.064 308 I CA 1.785 62.905 61.300 -0.300 0.000 1.320 308 I CB -1.267 36.510 38.000 -0.372 0.000 1.028 308 I HN 0.719 nan 8.210 nan 0.000 0.406 309 N N 0.707 119.270 118.700 -0.228 0.000 2.037 309 N HA -0.178 4.562 4.740 -0.001 0.000 0.196 309 N C 1.925 177.220 175.510 -0.357 0.000 1.034 309 N CA 1.686 54.561 53.050 -0.292 0.000 0.861 309 N CB -0.219 38.188 38.487 -0.134 0.000 1.039 309 N HN 0.211 nan 8.380 nan 0.000 0.427 310 V N 1.397 121.185 119.914 -0.211 0.000 2.407 310 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 310 V C 2.182 178.102 176.094 -0.289 0.000 1.055 310 V CA 1.265 63.407 62.300 -0.264 0.000 1.049 310 V CB -0.419 31.205 31.823 -0.331 0.000 0.662 310 V HN 0.216 nan 8.190 nan 0.000 0.455 311 L N -0.473 120.595 121.223 -0.258 0.000 2.201 311 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 311 L C 2.459 179.274 176.870 -0.091 0.000 1.105 311 L CA 1.617 56.361 54.840 -0.160 0.000 0.775 311 L CB -0.796 41.081 42.059 -0.304 0.000 0.913 311 L HN 0.379 nan 8.230 nan 0.000 0.440 312 Q N -1.931 117.741 119.800 -0.212 0.000 2.049 312 Q HA -0.181 4.159 4.340 -0.001 0.000 0.198 312 Q C 2.176 178.104 176.000 -0.121 0.000 0.971 312 Q CA 1.508 57.190 55.803 -0.201 0.000 0.833 312 Q CB -0.222 28.315 28.738 -0.336 0.000 0.896 312 Q HN 0.426 nan 8.270 nan 0.000 0.434 313 Y N 0.583 120.860 120.300 -0.039 0.000 2.274 313 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 313 Y C 2.011 177.891 175.900 -0.034 0.000 1.145 313 Y CA 0.688 58.766 58.100 -0.037 0.000 1.203 313 Y CB -0.353 38.086 38.460 -0.035 0.000 0.984 313 Y HN 0.109 nan 8.280 nan 0.000 0.533 314 I N -0.714 119.890 120.570 0.057 0.000 2.286 314 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 314 I C 2.558 178.665 176.117 -0.016 0.000 1.104 314 I CA 1.011 62.304 61.300 -0.012 0.000 1.397 314 I CB -0.628 37.339 38.000 -0.055 0.000 1.072 314 I HN 0.155 nan 8.210 nan 0.000 0.417 315 A N 0.405 123.245 122.820 0.034 0.000 1.902 315 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 315 A C 2.310 179.941 177.584 0.079 0.000 1.181 315 A CA 1.571 53.630 52.037 0.037 0.000 0.623 315 A CB -1.099 17.960 19.000 0.099 0.000 0.818 315 A HN 0.513 nan 8.150 nan 0.000 0.443 316 Y N 1.427 121.727 120.300 -0.001 0.000 2.207 316 Y HA -0.232 4.318 4.550 -0.001 0.000 0.287 316 Y C 1.923 177.821 175.900 -0.003 0.000 1.156 316 Y CA 2.152 60.258 58.100 0.010 0.000 1.182 316 Y CB -0.248 38.231 38.460 0.032 0.000 0.979 316 Y HN 0.352 nan 8.280 nan 0.000 0.521 317 N N 0.135 118.949 118.700 0.190 0.000 2.459 317 N HA -0.084 4.656 4.740 -0.001 0.000 0.181 317 N C 1.728 177.294 175.510 0.093 0.000 1.046 317 N CA 1.300 54.371 53.050 0.035 0.000 0.904 317 N CB -0.227 38.136 38.487 -0.205 0.000 0.964 317 N HN 0.458 nan 8.380 nan 0.000 0.444 318 I N -0.320 120.348 120.570 0.164 0.000 2.333 318 I HA -0.075 4.094 4.170 -0.001 0.000 0.246 318 I C 2.290 178.492 176.117 0.141 0.000 1.106 318 I CA 0.949 62.395 61.300 0.244 0.000 1.411 318 I CB -0.482 37.542 38.000 0.040 0.000 1.082 318 I HN 0.129 nan 8.210 nan 0.000 0.420 319 G N 0.144 108.954 108.800 0.017 0.000 2.418 319 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 319 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 319 G C 1.749 176.604 174.900 -0.075 0.000 1.158 319 G CA 0.870 45.943 45.100 -0.045 0.000 0.771 319 G HN 0.326 nan 8.290 nan 0.000 0.545 320 S N 1.001 116.625 115.700 -0.127 0.000 2.365 320 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 320 S C 2.756 177.338 174.600 -0.030 0.000 1.039 320 S CA 1.622 59.760 58.200 -0.103 0.000 1.033 320 S CB -0.339 62.803 63.200 -0.097 0.000 0.887 320 S HN 0.401 nan 8.310 nan 0.000 0.447 321 S N 1.654 117.343 115.700 -0.018 0.000 2.368 321 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 321 S C 1.804 176.408 174.600 0.007 0.000 1.030 321 S CA 0.937 59.121 58.200 -0.027 0.000 0.999 321 S CB -0.451 62.702 63.200 -0.079 0.000 0.844 321 S HN 0.366 nan 8.310 nan 0.000 0.459 322 L N 1.556 122.797 121.223 0.031 0.000 2.191 322 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 322 L C 1.515 178.400 176.870 0.025 0.000 1.103 322 L CA 0.749 55.612 54.840 0.038 0.000 0.769 322 L CB -0.491 41.610 42.059 0.070 0.000 0.908 322 L HN 0.263 nan 8.230 nan 0.000 0.438 323 N N -0.625 118.092 118.700 0.029 0.000 2.336 323 N HA -0.015 4.725 4.740 -0.001 0.000 0.189 323 N C 0.072 175.617 175.510 0.058 0.000 1.113 323 N CA 0.203 53.265 53.050 0.021 0.000 0.858 323 N CB 0.235 38.721 38.487 -0.002 0.000 0.970 323 N HN 0.092 nan 8.380 nan 0.000 0.471 324 F N 3.057 122.961 119.950 -0.078 0.000 2.451 324 F HA 0.202 4.729 4.527 -0.000 0.000 0.356 324 F C -0.027 175.718 175.800 -0.091 0.000 1.178 324 F CA -0.814 57.138 58.000 -0.080 0.000 1.210 324 F CB -0.059 38.896 39.000 -0.076 0.000 1.504 324 F HN -0.197 nan 8.300 nan 0.000 0.598 325 K N 6.694 126.869 120.400 -0.375 0.000 2.679 325 K HA 0.360 4.680 4.320 -0.001 0.000 0.188 325 K C -2.606 173.686 176.600 -0.514 0.000 1.055 325 K CA -1.465 54.591 56.287 -0.385 0.000 1.006 325 K CB 0.392 32.744 32.500 -0.246 0.000 1.317 325 K HN 0.312 nan 8.250 nan 0.000 0.584 326 P HA 0.122 nan 4.420 nan 0.000 0.277 326 P C -0.575 176.494 177.300 -0.385 0.000 1.271 326 P CA -0.291 62.507 63.100 -0.503 0.000 0.795 326 P CB 0.600 31.991 31.700 -0.514 0.000 1.101 327 Y N 0.000 120.216 120.300 -0.140 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 327 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758