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 1ima_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.480 176.519 -0.066 0.000 1.175 5 W CA 0.000 57.365 57.345 0.033 0.000 1.226 5 W CB 0.000 29.555 29.460 0.158 0.000 1.126 6 Q N 1.860 121.727 119.800 0.111 0.000 2.167 6 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 6 Q C 1.837 177.826 176.000 -0.018 0.000 0.970 6 Q CA 2.384 58.183 55.803 -0.008 0.000 0.855 6 Q CB -0.037 28.697 28.738 -0.006 0.000 0.911 6 Q HN 0.467 nan 8.270 nan 0.000 0.438 7 E N -1.286 118.950 120.200 0.060 0.000 2.051 7 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 7 E C 1.906 178.628 176.600 0.204 0.000 0.991 7 E CA 1.442 57.914 56.400 0.121 0.000 0.799 7 E CB -0.176 29.620 29.700 0.159 0.000 0.748 7 E HN 0.476 nan 8.360 nan 0.000 0.449 8 C N 0.668 120.091 119.300 0.204 0.000 2.401 8 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 8 C C 2.741 177.769 174.990 0.062 0.000 1.233 8 C CA 1.013 60.160 59.018 0.215 0.000 1.753 8 C CB -0.848 26.843 27.740 -0.082 0.000 2.029 8 C HN 0.592 nan 8.230 nan 0.000 0.478 9 M N 0.729 120.047 119.600 -0.470 0.000 2.099 9 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 9 M C 1.824 177.948 176.300 -0.294 0.000 1.067 9 M CA 1.870 56.611 55.300 -0.930 0.000 1.124 9 M CB -0.456 31.458 32.600 -1.142 0.000 1.353 9 M HN 0.331 nan 8.290 nan 0.000 0.410 10 D N -0.402 119.926 120.400 -0.120 0.000 2.123 10 D HA -0.225 4.414 4.640 -0.001 0.000 0.196 10 D C 1.716 178.077 176.300 0.101 0.000 0.992 10 D CA 1.367 55.361 54.000 -0.011 0.000 0.833 10 D CB -0.671 40.142 40.800 0.021 0.000 0.954 10 D HN 0.435 nan 8.370 nan 0.000 0.455 11 Y N 1.616 121.951 120.300 0.059 0.000 2.181 11 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 11 Y C 2.274 178.258 175.900 0.140 0.000 1.146 11 Y CA 1.192 59.370 58.100 0.130 0.000 1.164 11 Y CB -0.614 38.011 38.460 0.275 0.000 0.982 11 Y HN -0.048 nan 8.280 nan 0.000 0.515 12 A N -0.888 122.010 122.820 0.130 0.000 1.902 12 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 12 A C 2.385 179.986 177.584 0.029 0.000 1.181 12 A CA 1.966 54.090 52.037 0.146 0.000 0.623 12 A CB -1.250 17.991 19.000 0.401 0.000 0.818 12 A HN 0.286 nan 8.150 nan 0.000 0.443 13 V N -0.325 119.584 119.914 -0.009 0.000 2.407 13 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 13 V C 2.694 178.731 176.094 -0.096 0.000 1.055 13 V CA 2.375 64.649 62.300 -0.044 0.000 1.049 13 V CB -1.215 30.573 31.823 -0.059 0.000 0.662 13 V HN 0.597 nan 8.190 nan 0.000 0.455 14 T N 0.339 114.839 114.554 -0.091 0.000 2.737 14 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 14 T C 1.898 176.512 174.700 -0.145 0.000 1.038 14 T CA 1.303 63.340 62.100 -0.105 0.000 1.144 14 T CB -0.301 68.537 68.868 -0.051 0.000 0.866 14 T HN 0.159 nan 8.240 nan 0.000 0.434 15 L N 1.272 122.364 121.223 -0.219 0.000 2.042 15 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 15 L C 2.757 179.576 176.870 -0.084 0.000 1.076 15 L CA 1.657 56.381 54.840 -0.194 0.000 0.749 15 L CB -1.348 40.544 42.059 -0.279 0.000 0.893 15 L HN 0.256 nan 8.230 nan 0.000 0.432 16 A N -1.167 121.622 122.820 -0.051 0.000 1.930 16 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 16 A C 2.526 180.078 177.584 -0.053 0.000 1.175 16 A CA 1.594 53.642 52.037 0.018 0.000 0.627 16 A CB -0.488 18.552 19.000 0.066 0.000 0.815 16 A HN 0.361 nan 8.150 nan 0.000 0.443 17 R N -0.765 119.593 120.500 -0.238 0.000 2.075 17 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 17 R C 2.413 178.660 176.300 -0.088 0.000 1.126 17 R CA 1.768 57.638 56.100 -0.384 0.000 0.963 17 R CB -0.263 29.838 30.300 -0.332 0.000 0.858 17 R HN 0.686 nan 8.270 nan 0.000 0.435 18 Q N -0.658 119.110 119.800 -0.053 0.000 2.050 18 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 18 Q C 2.031 178.052 176.000 0.035 0.000 0.980 18 Q CA 1.806 57.605 55.803 -0.008 0.000 0.840 18 Q CB -0.080 28.639 28.738 -0.031 0.000 0.898 18 Q HN 0.445 nan 8.270 nan 0.000 0.424 19 A N 0.151 122.994 122.820 0.039 0.000 1.969 19 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 19 A C 2.167 179.815 177.584 0.106 0.000 1.169 19 A CA 1.519 53.587 52.037 0.052 0.000 0.635 19 A CB -0.985 18.038 19.000 0.038 0.000 0.810 19 A HN 0.531 nan 8.150 nan 0.000 0.445 20 G N -0.590 108.344 108.800 0.223 0.000 2.422 20 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 20 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 20 G C 1.420 176.452 174.900 0.220 0.000 1.140 20 G CA 0.892 46.180 45.100 0.315 0.000 0.775 20 G HN 0.633 nan 8.290 nan 0.000 0.545 21 E N -0.074 120.242 120.200 0.193 0.000 2.051 21 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 21 E C 2.776 179.427 176.600 0.085 0.000 0.991 21 E CA 1.109 57.581 56.400 0.121 0.000 0.799 21 E CB -0.118 29.631 29.700 0.081 0.000 0.748 21 E HN 0.322 nan 8.360 nan 0.000 0.449 22 V N 0.891 120.848 119.914 0.071 0.000 2.261 22 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 22 V C 2.429 178.572 176.094 0.082 0.000 1.047 22 V CA 1.368 63.703 62.300 0.059 0.000 1.015 22 V CB -0.461 31.383 31.823 0.035 0.000 0.642 22 V HN 0.122 nan 8.190 nan 0.000 0.446 23 V N -1.320 118.636 119.914 0.070 0.000 2.392 23 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 23 V C 2.401 178.619 176.094 0.206 0.000 1.059 23 V CA 2.323 64.673 62.300 0.084 0.000 1.051 23 V CB -0.630 31.179 31.823 -0.024 0.000 0.658 23 V HN 0.671 nan 8.190 nan 0.000 0.455 24 c N -0.707 117.969 118.600 0.127 0.000 2.514 24 c HA 0.000 4.569 4.570 -0.001 0.000 0.271 24 c C 2.628 176.767 174.090 0.081 0.000 1.399 24 c CA 0.778 57.169 56.329 0.103 0.000 1.765 24 c CB -0.721 41.818 42.510 0.049 0.000 1.893 24 c HN 0.688 nan 8.230 nan 0.000 0.531 25 E N 0.856 121.106 120.200 0.083 0.000 2.122 25 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 25 E C 2.194 178.831 176.600 0.061 0.000 0.977 25 E CA 0.968 57.402 56.400 0.056 0.000 0.820 25 E CB -0.098 29.630 29.700 0.047 0.000 0.770 25 E HN 0.537 nan 8.360 nan 0.000 0.462 26 A N 1.400 124.289 122.820 0.116 0.000 1.978 26 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 26 A C 2.163 179.755 177.584 0.013 0.000 1.170 26 A CA 0.979 53.095 52.037 0.132 0.000 0.636 26 A CB -0.639 18.538 19.000 0.295 0.000 0.810 26 A HN 0.489 nan 8.150 nan 0.000 0.448 27 I N -0.265 120.317 120.570 0.020 0.000 2.567 27 I HA -0.227 3.942 4.170 -0.001 0.000 0.257 27 I C 2.007 178.001 176.117 -0.205 0.000 1.184 27 I CA 1.815 62.971 61.300 -0.240 0.000 1.451 27 I CB -0.029 37.940 38.000 -0.052 0.000 1.089 27 I HN 0.516 nan 8.210 nan 0.000 0.441 28 K N -0.852 119.488 120.400 -0.101 0.000 2.358 28 K HA 0.185 4.504 4.320 -0.001 0.000 0.197 28 K C 0.312 176.867 176.600 -0.075 0.000 1.025 28 K CA -0.213 56.025 56.287 -0.082 0.000 1.104 28 K CB -0.069 32.403 32.500 -0.047 0.000 0.855 28 K HN 0.311 nan 8.250 nan 0.000 0.531 29 N N 1.786 120.440 118.700 -0.077 0.000 2.491 29 N HA 0.030 4.769 4.740 -0.001 0.000 0.279 29 N C -1.003 174.459 175.510 -0.079 0.000 1.236 29 N CA -0.947 52.068 53.050 -0.058 0.000 0.982 29 N CB 0.865 39.335 38.487 -0.028 0.000 1.194 29 N HN 0.207 nan 8.380 nan 0.000 0.582 30 E N 0.901 121.068 120.200 -0.055 0.000 2.354 30 E HA 0.189 4.539 4.350 -0.001 0.000 0.269 30 E C -1.066 175.503 176.600 -0.052 0.000 1.036 30 E CA 0.049 56.414 56.400 -0.058 0.000 0.876 30 E CB 0.733 30.410 29.700 -0.039 0.000 1.009 30 E HN 0.344 nan 8.360 nan 0.000 0.416 31 M N 2.724 122.286 119.600 -0.063 0.000 2.598 31 M HA 0.324 4.804 4.480 -0.001 0.000 0.317 31 M C -0.695 175.595 176.300 -0.017 0.000 1.179 31 M CA -1.026 54.252 55.300 -0.037 0.000 0.936 31 M CB 2.073 34.629 32.600 -0.073 0.000 1.713 31 M HN 0.404 nan 8.290 nan 0.000 0.460 32 N N 1.677 120.383 118.700 0.010 0.000 2.462 32 N HA 0.339 5.079 4.740 -0.001 0.000 0.242 32 N C -1.438 174.086 175.510 0.024 0.000 1.010 32 N CA -0.145 52.912 53.050 0.011 0.000 0.939 32 N CB 1.167 39.663 38.487 0.014 0.000 1.127 32 N HN 0.321 nan 8.380 nan 0.000 0.509 33 V N 4.022 123.943 119.914 0.013 0.000 2.333 33 V HA 0.396 4.516 4.120 -0.001 0.000 0.274 33 V C 0.527 176.633 176.094 0.021 0.000 1.028 33 V CA -0.409 61.905 62.300 0.024 0.000 0.851 33 V CB 0.577 32.404 31.823 0.006 0.000 1.000 33 V HN 0.511 nan 8.190 nan 0.000 0.456 34 M N 4.524 124.140 119.600 0.027 0.000 2.753 34 M HA 0.635 5.115 4.480 -0.001 0.000 0.299 34 M C -1.110 175.205 176.300 0.024 0.000 1.219 34 M CA -0.853 54.459 55.300 0.020 0.000 0.900 34 M CB 1.689 34.298 32.600 0.014 0.000 1.628 34 M HN 0.316 nan 8.290 nan 0.000 0.502 35 L N 1.087 122.322 121.223 0.020 0.000 2.317 35 L HA 0.437 4.776 4.340 -0.001 0.000 0.281 35 L C 0.365 177.247 176.870 0.020 0.000 1.024 35 L CA 0.052 54.906 54.840 0.024 0.000 0.810 35 L CB 1.357 43.429 42.059 0.022 0.000 1.240 35 L HN 0.616 nan 8.230 nan 0.000 0.427 36 K N 0.663 121.078 120.400 0.025 0.000 3.257 36 K HA 0.183 4.502 4.320 -0.001 0.000 0.185 36 K C 1.389 178.005 176.600 0.028 0.000 1.120 36 K CA 0.913 57.213 56.287 0.022 0.000 1.419 36 K CB -0.071 32.443 32.500 0.023 0.000 1.952 36 K HN 0.657 nan 8.250 nan 0.000 0.477 37 S N 0.331 116.054 115.700 0.039 0.000 2.558 37 S HA 0.026 4.495 4.470 -0.001 0.000 0.217 37 S C 0.713 175.336 174.600 0.038 0.000 0.975 37 S CA 0.177 58.402 58.200 0.041 0.000 0.912 37 S CB -0.112 63.122 63.200 0.057 0.000 0.776 37 S HN 0.407 nan 8.310 nan 0.000 0.526 38 S N -0.388 115.335 115.700 0.038 0.000 2.703 38 S HA 0.526 4.995 4.470 -0.001 0.000 0.273 38 S C -3.055 171.564 174.600 0.033 0.000 1.178 38 S CA -0.978 57.242 58.200 0.033 0.000 0.838 38 S CB 0.625 63.846 63.200 0.034 0.000 1.178 38 S HN -0.032 nan 8.310 nan 0.000 0.494 39 P HA 0.078 nan 4.420 nan 0.000 0.226 39 P C 1.221 178.544 177.300 0.038 0.000 1.153 39 P CA 0.997 64.115 63.100 0.030 0.000 0.777 39 P CB -0.076 31.639 31.700 0.024 0.000 0.794 40 V N -5.120 114.818 119.914 0.039 0.000 3.578 40 V HA 0.288 4.407 4.120 -0.001 0.000 0.290 40 V C 0.210 176.338 176.094 0.056 0.000 1.376 40 V CA -0.032 62.296 62.300 0.046 0.000 1.083 40 V CB -0.489 31.355 31.823 0.034 0.000 0.911 40 V HN -0.150 nan 8.190 nan 0.000 0.433 41 D N 1.659 122.093 120.400 0.056 0.000 2.443 41 D HA 0.544 5.183 4.640 -0.001 0.000 0.221 41 D C -0.315 176.022 176.300 0.061 0.000 1.097 41 D CA -0.092 53.948 54.000 0.067 0.000 0.865 41 D CB 0.683 41.524 40.800 0.069 0.000 1.034 41 D HN 0.447 nan 8.370 nan 0.000 0.511 42 L N 2.458 123.723 121.223 0.070 0.000 2.332 42 L HA 0.804 5.144 4.340 -0.001 0.000 0.269 42 L C -0.368 176.536 176.870 0.056 0.000 1.016 42 L CA -1.331 53.548 54.840 0.065 0.000 0.809 42 L CB 1.877 43.987 42.059 0.084 0.000 1.280 42 L HN 0.111 nan 8.230 nan 0.000 0.447 43 V N -0.124 119.819 119.914 0.049 0.000 3.000 43 V HA 0.585 4.705 4.120 -0.001 0.000 0.300 43 V C -0.564 175.560 176.094 0.050 0.000 1.251 43 V CA -0.081 62.239 62.300 0.033 0.000 0.972 43 V CB 2.637 34.459 31.823 -0.002 0.000 1.065 43 V HN 0.987 nan 8.190 nan 0.000 0.431 44 T N 2.722 117.315 114.554 0.064 0.000 2.927 44 T HA 0.754 5.104 4.350 -0.001 0.000 0.286 44 T C 1.204 175.934 174.700 0.050 0.000 1.040 44 T CA 0.034 62.190 62.100 0.093 0.000 1.010 44 T CB 1.805 70.810 68.868 0.227 0.000 1.177 44 T HN 1.511 nan 8.240 nan 0.000 0.546 45 A N 0.601 123.453 122.820 0.054 0.000 1.978 45 A HA -0.004 4.315 4.320 -0.001 0.000 0.220 45 A C 2.278 179.873 177.584 0.018 0.000 1.170 45 A CA 2.193 54.246 52.037 0.027 0.000 0.636 45 A CB -1.765 17.252 19.000 0.029 0.000 0.810 45 A HN 0.924 nan 8.150 nan 0.000 0.448 46 T N 0.184 114.769 114.554 0.050 0.000 2.867 46 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 46 T C 1.308 175.954 174.700 -0.090 0.000 1.057 46 T CA 1.607 63.709 62.100 0.004 0.000 1.136 46 T CB -0.436 68.472 68.868 0.067 0.000 0.874 46 T HN 0.614 nan 8.240 nan 0.000 0.466 47 D N 1.297 121.629 120.400 -0.114 0.000 2.117 47 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 47 D C 2.417 178.654 176.300 -0.106 0.000 0.987 47 D CA 1.002 54.918 54.000 -0.140 0.000 0.829 47 D CB -0.137 40.590 40.800 -0.120 0.000 0.961 47 D HN 0.435 nan 8.370 nan 0.000 0.460 48 Q N 0.027 119.780 119.800 -0.078 0.000 2.046 48 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 48 Q C 2.109 178.068 176.000 -0.069 0.000 0.975 48 Q CA 1.384 57.142 55.803 -0.074 0.000 0.836 48 Q CB -0.114 28.592 28.738 -0.055 0.000 0.896 48 Q HN 0.273 nan 8.270 nan 0.000 0.428 49 K N 0.092 120.461 120.400 -0.052 0.000 2.103 49 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 49 K C 1.815 178.383 176.600 -0.054 0.000 1.052 49 K CA 1.162 57.421 56.287 -0.046 0.000 0.945 49 K CB -0.423 32.061 32.500 -0.027 0.000 0.722 49 K HN -0.073 nan 8.250 nan 0.000 0.443 50 V N 1.902 121.781 119.914 -0.058 0.000 2.343 50 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 50 V C 2.561 178.614 176.094 -0.069 0.000 1.051 50 V CA 2.261 64.526 62.300 -0.059 0.000 1.036 50 V CB -0.527 31.256 31.823 -0.066 0.000 0.654 50 V HN 0.580 nan 8.190 nan 0.000 0.451 51 E N 0.054 120.203 120.200 -0.084 0.000 2.110 51 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 51 E C 2.202 178.736 176.600 -0.111 0.000 0.988 51 E CA 1.451 57.794 56.400 -0.095 0.000 0.804 51 E CB -0.043 29.587 29.700 -0.118 0.000 0.745 51 E HN 0.529 nan 8.360 nan 0.000 0.458 52 K N 0.258 120.596 120.400 -0.103 0.000 2.026 52 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 52 K C 2.202 178.735 176.600 -0.112 0.000 1.048 52 K CA 1.745 57.966 56.287 -0.110 0.000 0.929 52 K CB -0.221 32.229 32.500 -0.084 0.000 0.713 52 K HN 0.224 nan 8.250 nan 0.000 0.439 53 M N 0.686 120.234 119.600 -0.087 0.000 2.073 53 M HA -0.247 4.232 4.480 -0.001 0.000 0.258 53 M C 1.831 178.072 176.300 -0.100 0.000 1.070 53 M CA 1.818 57.072 55.300 -0.078 0.000 1.103 53 M CB -0.226 32.341 32.600 -0.056 0.000 1.321 53 M HN 0.175 nan 8.290 nan 0.000 0.405 54 L N 0.048 121.209 121.223 -0.103 0.000 2.027 54 L HA -0.224 4.116 4.340 -0.001 0.000 0.206 54 L C 2.492 179.253 176.870 -0.181 0.000 1.074 54 L CA 1.241 56.014 54.840 -0.112 0.000 0.745 54 L CB -0.568 41.453 42.059 -0.062 0.000 0.898 54 L HN 0.357 nan 8.230 nan 0.000 0.433 55 I N -0.407 120.011 120.570 -0.253 0.000 2.226 55 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 55 I C 2.700 178.528 176.117 -0.482 0.000 1.100 55 I CA 1.619 62.604 61.300 -0.525 0.000 1.374 55 I CB -0.169 37.488 38.000 -0.571 0.000 1.057 55 I HN 0.355 nan 8.210 nan 0.000 0.413 56 S N -0.695 114.839 115.700 -0.276 0.000 2.406 56 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 56 S C 2.016 176.549 174.600 -0.112 0.000 1.020 56 S CA 1.005 59.093 58.200 -0.186 0.000 0.965 56 S CB -0.276 62.847 63.200 -0.128 0.000 0.798 56 S HN 0.283 nan 8.310 nan 0.000 0.488 57 S N 2.006 117.652 115.700 -0.090 0.000 2.383 57 S HA 0.140 4.609 4.470 -0.001 0.000 0.227 57 S C 1.726 176.370 174.600 0.073 0.000 1.026 57 S CA 1.228 59.425 58.200 -0.004 0.000 0.981 57 S CB -0.433 62.758 63.200 -0.015 0.000 0.818 57 S HN 0.514 nan 8.310 nan 0.000 0.472 58 I N 1.076 121.642 120.570 -0.008 0.000 2.277 58 I HA -0.090 4.080 4.170 -0.001 0.000 0.243 58 I C 2.492 178.707 176.117 0.164 0.000 1.094 58 I CA 0.915 62.262 61.300 0.080 0.000 1.393 58 I CB -0.227 37.626 38.000 -0.245 0.000 1.078 58 I HN 0.131 nan 8.210 nan 0.000 0.417 59 K N 0.783 121.246 120.400 0.106 0.000 2.127 59 K HA -0.277 4.043 4.320 -0.001 0.000 0.208 59 K C 2.037 178.677 176.600 0.066 0.000 1.047 59 K CA 1.768 58.153 56.287 0.164 0.000 0.927 59 K CB -0.113 32.383 32.500 -0.007 0.000 0.716 59 K HN 0.342 nan 8.250 nan 0.000 0.450 60 E N 0.246 120.444 120.200 -0.005 0.000 2.038 60 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 60 E C 1.910 178.429 176.600 -0.135 0.000 1.000 60 E CA 1.500 57.868 56.400 -0.054 0.000 0.803 60 E CB 0.137 29.804 29.700 -0.054 0.000 0.750 60 E HN 0.202 nan 8.360 nan 0.000 0.448 61 K N -0.794 119.455 120.400 -0.251 0.000 2.243 61 K HA -0.054 4.266 4.320 -0.001 0.000 0.201 61 K C -0.021 176.201 176.600 -0.631 0.000 1.051 61 K CA 0.624 56.545 56.287 -0.610 0.000 0.970 61 K CB 0.359 32.176 32.500 -1.139 0.000 0.755 61 K HN 0.123 nan 8.250 nan 0.000 0.465 62 Y N -0.514 119.738 120.300 -0.079 0.000 2.490 62 Y HA 0.238 4.788 4.550 -0.001 0.000 0.346 62 Y C -2.286 173.551 175.900 -0.105 0.000 1.023 62 Y CA -2.341 55.633 58.100 -0.210 0.000 1.142 62 Y CB 1.062 39.270 38.460 -0.419 0.000 1.126 62 Y HN 0.017 nan 8.280 nan 0.000 0.647 63 P HA -0.092 nan 4.420 nan 0.000 0.226 63 P C 1.270 178.684 177.300 0.190 0.000 1.153 63 P CA 1.353 64.539 63.100 0.144 0.000 0.777 63 P CB 0.365 32.114 31.700 0.082 0.000 0.794 64 S N -2.968 112.851 115.700 0.199 0.000 2.558 64 S HA 0.007 4.476 4.470 -0.001 0.000 0.217 64 S C 0.740 175.541 174.600 0.335 0.000 0.975 64 S CA -0.134 58.214 58.200 0.246 0.000 0.912 64 S CB -1.120 62.233 63.200 0.255 0.000 0.776 64 S HN 0.292 nan 8.310 nan 0.000 0.526 65 H N 1.543 120.722 119.070 0.182 0.000 2.615 65 H HA 0.420 4.976 4.556 -0.001 0.000 0.363 65 H C -0.034 175.186 175.328 -0.180 0.000 1.148 65 H CA -0.509 55.578 56.048 0.065 0.000 1.401 65 H CB 0.796 30.719 29.762 0.268 0.000 1.461 65 H HN 0.186 nan 8.280 nan 0.000 0.588 66 S N 1.445 117.050 115.700 -0.159 0.000 2.654 66 S HA 0.395 4.864 4.470 -0.001 0.000 0.283 66 S C -0.820 173.446 174.600 -0.556 0.000 1.180 66 S CA -0.689 57.371 58.200 -0.234 0.000 1.021 66 S CB 0.704 63.847 63.200 -0.095 0.000 1.018 66 S HN 0.303 nan 8.310 nan 0.000 0.532 67 F N 0.626 120.680 119.950 0.173 0.000 2.551 67 F HA 0.607 5.133 4.527 -0.001 0.000 0.316 67 F C -0.209 175.660 175.800 0.116 0.000 1.089 67 F CA -0.798 57.306 58.000 0.174 0.000 0.915 67 F CB 1.157 40.231 39.000 0.123 0.000 1.186 67 F HN 0.273 nan 8.300 nan 0.000 0.456 68 I N 1.909 122.643 120.570 0.274 0.000 2.447 68 I HA 0.677 4.846 4.170 -0.001 0.000 0.287 68 I C -0.085 176.152 176.117 0.201 0.000 1.023 68 I CA -0.479 60.955 61.300 0.223 0.000 1.083 68 I CB 1.876 40.010 38.000 0.224 0.000 1.245 68 I HN 0.726 nan 8.210 nan 0.000 0.434 69 G N 3.361 112.191 108.800 0.050 0.000 2.563 69 G HA2 0.326 4.286 3.960 -0.001 0.000 0.302 69 G HA3 0.326 4.286 3.960 -0.001 0.000 0.302 69 G C 0.093 174.683 174.900 -0.518 0.000 1.301 69 G CA -0.332 44.692 45.100 -0.126 0.000 0.965 69 G HN 0.707 nan 8.290 nan 0.000 0.480 70 E N -0.011 119.654 120.200 -0.891 0.000 2.028 70 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 70 E C 1.709 177.870 176.600 -0.731 0.000 0.988 70 E CA 1.344 56.859 56.400 -1.475 0.000 0.799 70 E CB 0.133 29.020 29.700 -1.355 0.000 0.755 70 E HN 0.416 nan 8.360 nan 0.000 0.447 71 E N 0.355 120.293 120.200 -0.436 0.000 2.208 71 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 71 E C 2.213 178.692 176.600 -0.201 0.000 0.988 71 E CA 0.715 56.958 56.400 -0.261 0.000 0.828 71 E CB -0.165 29.423 29.700 -0.186 0.000 0.763 71 E HN 0.157 nan 8.360 nan 0.000 0.478 72 S N 0.793 116.373 115.700 -0.200 0.000 2.348 72 S HA -0.110 4.359 4.470 -0.001 0.000 0.221 72 S C 2.241 176.773 174.600 -0.113 0.000 1.033 72 S CA 1.210 59.334 58.200 -0.128 0.000 1.010 72 S CB -0.368 62.778 63.200 -0.091 0.000 0.891 72 S HN 0.071 nan 8.310 nan 0.000 0.442 73 V N 2.132 121.949 119.914 -0.161 0.000 2.568 73 V HA -0.194 3.926 4.120 -0.001 0.000 0.253 73 V C 2.556 178.603 176.094 -0.078 0.000 1.072 73 V CA 1.531 63.778 62.300 -0.089 0.000 1.084 73 V CB -1.241 30.541 31.823 -0.069 0.000 0.676 73 V HN 0.543 nan 8.190 nan 0.000 0.469 74 A N 0.040 122.778 122.820 -0.138 0.000 1.930 74 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 74 A C 2.291 179.841 177.584 -0.056 0.000 1.175 74 A CA 1.602 53.586 52.037 -0.089 0.000 0.627 74 A CB -0.548 18.383 19.000 -0.115 0.000 0.815 74 A HN 0.577 nan 8.150 nan 0.000 0.443 75 A N -2.015 120.767 122.820 -0.064 0.000 2.239 75 A HA 0.394 4.714 4.320 -0.001 0.000 0.209 75 A C 1.704 179.273 177.584 -0.025 0.000 1.171 75 A CA 1.438 53.449 52.037 -0.043 0.000 0.768 75 A CB -0.714 18.255 19.000 -0.051 0.000 0.790 75 A HN 1.763 nan 8.150 nan 0.000 0.478 76 G N -1.688 107.101 108.800 -0.018 0.000 2.296 76 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.188 76 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.188 76 G C 0.080 174.985 174.900 0.009 0.000 1.000 76 G CA 0.114 45.214 45.100 -0.001 0.000 0.672 76 G HN 0.360 nan 8.290 nan 0.000 0.483 77 E N 0.788 120.992 120.200 0.006 0.000 2.392 77 E HA 0.424 4.773 4.350 -0.001 0.000 0.259 77 E C -0.042 176.582 176.600 0.040 0.000 1.108 77 E CA -0.046 56.369 56.400 0.024 0.000 0.916 77 E CB 0.744 30.460 29.700 0.026 0.000 0.989 77 E HN 0.161 nan 8.360 nan 0.000 0.432 78 K N 0.438 120.872 120.400 0.055 0.000 2.156 78 K HA 0.293 4.612 4.320 -0.001 0.000 0.254 78 K C -0.843 175.813 176.600 0.093 0.000 0.950 78 K CA -0.523 55.805 56.287 0.069 0.000 0.849 78 K CB 1.274 33.805 32.500 0.052 0.000 1.100 78 K HN 0.287 nan 8.250 nan 0.000 0.434 79 S N 2.982 118.753 115.700 0.118 0.000 3.489 79 S HA 0.283 4.752 4.470 -0.001 0.000 0.227 79 S C 0.009 174.655 174.600 0.078 0.000 1.360 79 S CA -0.660 57.626 58.200 0.143 0.000 0.934 79 S CB -0.457 62.878 63.200 0.225 0.000 1.410 79 S HN 0.378 nan 8.310 nan 0.000 0.483 80 I N 3.037 123.639 120.570 0.054 0.000 2.382 80 I HA 0.409 4.579 4.170 -0.001 0.000 0.286 80 I C -0.848 175.268 176.117 -0.002 0.000 1.002 80 I CA -1.106 60.206 61.300 0.019 0.000 1.135 80 I CB 1.409 39.418 38.000 0.015 0.000 1.288 80 I HN 0.421 nan 8.210 nan 0.000 0.448 81 L N 8.831 130.038 121.223 -0.027 0.000 2.265 81 L HA 0.593 4.933 4.340 -0.001 0.000 0.288 81 L C 0.370 177.196 176.870 -0.074 0.000 1.058 81 L CA 0.405 55.209 54.840 -0.061 0.000 0.809 81 L CB 0.695 42.705 42.059 -0.082 0.000 1.179 81 L HN 0.802 nan 8.230 nan 0.000 0.429 82 T N -0.318 114.184 114.554 -0.087 0.000 2.870 82 T HA 0.385 4.734 4.350 -0.001 0.000 0.277 82 T C 0.562 175.190 174.700 -0.121 0.000 1.000 82 T CA -0.573 61.477 62.100 -0.084 0.000 0.982 82 T CB 0.817 69.649 68.868 -0.060 0.000 1.249 82 T HN 0.496 nan 8.240 nan 0.000 0.589 83 D N 0.174 120.513 120.400 -0.102 0.000 2.317 83 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 83 D C 0.598 176.802 176.300 -0.159 0.000 0.966 83 D CA 0.484 54.412 54.000 -0.119 0.000 0.876 83 D CB -0.386 40.370 40.800 -0.074 0.000 0.927 83 D HN 0.517 nan 8.370 nan 0.000 0.519 84 N N 1.177 119.787 118.700 -0.150 0.000 2.479 84 N HA 0.039 4.779 4.740 -0.001 0.000 0.257 84 N C -2.634 172.664 175.510 -0.353 0.000 1.232 84 N CA -1.149 51.797 53.050 -0.174 0.000 0.920 84 N CB 0.751 39.176 38.487 -0.102 0.000 1.105 84 N HN -0.235 nan 8.380 nan 0.000 0.444 85 P HA -0.003 nan 4.420 nan 0.000 0.258 85 P C -1.209 175.626 177.300 -0.776 0.000 1.172 85 P CA 0.599 63.140 63.100 -0.932 0.000 0.762 85 P CB 0.366 31.424 31.700 -1.070 0.000 0.764 86 T N 3.950 117.943 114.554 -0.935 0.000 2.879 86 T HA 0.330 4.680 4.350 -0.001 0.000 0.290 86 T C -1.021 173.356 174.700 -0.539 0.000 0.993 86 T CA -0.372 61.407 62.100 -0.536 0.000 0.975 86 T CB 0.521 69.175 68.868 -0.357 0.000 0.981 86 T HN 0.171 nan 8.240 nan 0.000 0.439 87 W N 3.346 124.486 121.300 -0.265 0.000 2.338 87 W HA 0.621 5.280 4.660 -0.001 0.000 0.307 87 W C -0.154 176.402 176.519 0.062 0.000 1.167 87 W CA -0.948 56.398 57.345 0.001 0.000 1.208 87 W CB 0.323 29.906 29.460 0.206 0.000 1.228 87 W HN 0.401 nan 8.180 nan 0.000 0.499 88 I N 5.819 126.536 120.570 0.245 0.000 2.382 88 I HA 0.369 4.538 4.170 -0.001 0.000 0.285 88 I C -0.379 175.903 176.117 0.276 0.000 1.007 88 I CA -0.730 60.707 61.300 0.229 0.000 1.142 88 I CB 0.583 38.661 38.000 0.131 0.000 1.289 88 I HN 0.220 nan 8.210 nan 0.000 0.453 89 I N 5.010 125.747 120.570 0.278 0.000 2.436 89 I HA 0.320 4.489 4.170 -0.001 0.000 0.289 89 I C -0.946 175.259 176.117 0.147 0.000 1.010 89 I CA -0.440 60.992 61.300 0.221 0.000 1.098 89 I CB 2.280 40.396 38.000 0.194 0.000 1.266 89 I HN 0.473 nan 8.210 nan 0.000 0.434 90 D N 8.970 129.465 120.400 0.158 0.000 2.440 90 D HA 0.323 4.962 4.640 -0.001 0.000 0.239 90 D C -1.792 174.534 176.300 0.044 0.000 1.084 90 D CA -2.100 51.956 54.000 0.093 0.000 0.843 90 D CB 2.616 43.551 40.800 0.225 0.000 1.097 90 D HN 0.186 nan 8.370 nan 0.000 0.531 91 P HA 0.044 nan 4.420 nan 0.000 0.218 91 P C 0.311 177.572 177.300 -0.065 0.000 1.152 91 P CA 0.658 63.731 63.100 -0.044 0.000 0.826 91 P CB 0.899 32.545 31.700 -0.090 0.000 0.790 92 I N 0.087 120.604 120.570 -0.088 0.000 2.517 92 I HA 0.260 4.429 4.170 -0.001 0.000 0.280 92 I C -0.741 175.367 176.117 -0.016 0.000 1.061 92 I CA -0.833 60.402 61.300 -0.109 0.000 1.091 92 I CB 1.694 39.521 38.000 -0.289 0.000 1.205 92 I HN -0.266 nan 8.210 nan 0.000 0.459 93 D N 5.231 125.657 120.400 0.044 0.000 2.325 93 D HA 0.487 5.127 4.640 -0.001 0.000 0.251 93 D C 0.818 177.175 176.300 0.095 0.000 1.196 93 D CA 0.787 54.844 54.000 0.094 0.000 0.866 93 D CB 0.898 41.763 40.800 0.109 0.000 1.101 93 D HN 0.833 nan 8.370 nan 0.000 0.476 94 G N 2.704 111.572 108.800 0.113 0.000 2.427 94 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.193 94 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.193 94 G C 1.017 176.017 174.900 0.167 0.000 1.086 94 G CA 0.127 45.313 45.100 0.144 0.000 0.818 94 G HN 0.517 nan 8.290 nan 0.000 0.490 95 T N 0.154 114.790 114.554 0.137 0.000 2.821 95 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 95 T C 2.609 177.458 174.700 0.249 0.000 1.046 95 T CA 2.108 64.306 62.100 0.163 0.000 1.139 95 T CB -0.147 68.782 68.868 0.102 0.000 0.871 95 T HN 0.464 nan 8.240 nan 0.000 0.454 96 T N 2.325 116.999 114.554 0.200 0.000 2.788 96 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 96 T C 2.035 176.910 174.700 0.292 0.000 1.044 96 T CA 0.906 63.141 62.100 0.225 0.000 1.139 96 T CB -0.323 68.627 68.868 0.137 0.000 0.867 96 T HN 0.282 nan 8.240 nan 0.000 0.454 97 N N 0.887 119.743 118.700 0.260 0.000 2.084 97 N HA -0.020 4.720 4.740 -0.001 0.000 0.190 97 N C 1.445 177.171 175.510 0.361 0.000 1.030 97 N CA 0.764 54.014 53.050 0.333 0.000 0.849 97 N CB -0.647 38.074 38.487 0.390 0.000 1.012 97 N HN 0.349 nan 8.380 nan 0.000 0.423 98 F N 1.700 121.744 119.950 0.158 0.000 2.065 98 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 98 F C 2.103 177.950 175.800 0.078 0.000 1.112 98 F CA 1.142 59.202 58.000 0.099 0.000 1.212 98 F CB -0.552 38.490 39.000 0.070 0.000 0.975 98 F HN -0.182 nan 8.300 nan 0.000 0.476 99 V N -0.099 119.889 119.914 0.124 0.000 2.469 99 V HA -0.310 3.810 4.120 -0.001 0.000 0.251 99 V C 2.122 178.089 176.094 -0.211 0.000 1.064 99 V CA 2.208 64.446 62.300 -0.102 0.000 1.066 99 V CB -0.897 30.919 31.823 -0.011 0.000 0.667 99 V HN 0.469 nan 8.190 nan 0.000 0.461 100 H N -0.552 118.525 119.070 0.013 0.000 2.551 100 H HA 0.256 4.811 4.556 -0.001 0.000 0.271 100 H C 1.019 176.371 175.328 0.040 0.000 0.984 100 H CA 0.038 56.107 56.048 0.035 0.000 1.164 100 H CB 0.250 30.059 29.762 0.078 0.000 1.437 100 H HN 0.351 nan 8.280 nan 0.000 0.550 101 R N -0.472 120.071 120.500 0.071 0.000 3.641 101 R HA -0.199 4.140 4.340 -0.001 0.000 0.286 101 R C -0.547 175.822 176.300 0.115 0.000 1.153 101 R CA 0.240 56.360 56.100 0.033 0.000 0.775 101 R CB -2.327 27.955 30.300 -0.030 0.000 1.215 101 R HN 0.099 nan 8.270 nan 0.000 0.474 102 F N 2.726 122.718 119.950 0.071 0.000 2.445 102 F HA 0.238 4.765 4.527 -0.001 0.000 0.359 102 F C -1.291 174.519 175.800 0.016 0.000 1.101 102 F CA -2.430 55.614 58.000 0.073 0.000 1.177 102 F CB 0.854 39.931 39.000 0.129 0.000 1.110 102 F HN -0.131 nan 8.300 nan 0.000 0.522 103 P HA 0.037 nan 4.420 nan 0.000 0.254 103 P C -1.179 175.551 177.300 -0.950 0.000 1.631 103 P CA 0.482 63.219 63.100 -0.606 0.000 0.861 103 P CB -0.723 30.567 31.700 -0.684 0.000 1.663 104 F N 0.750 120.728 119.950 0.046 0.000 2.646 104 F HA 0.270 4.796 4.527 -0.001 0.000 0.364 104 F C 0.236 176.109 175.800 0.122 0.000 1.137 104 F CA -1.272 56.777 58.000 0.083 0.000 1.085 104 F CB 1.824 40.897 39.000 0.121 0.000 1.331 104 F HN -0.220 nan 8.300 nan 0.000 0.472 105 V N 0.247 120.258 119.914 0.161 0.000 2.709 105 V HA 1.013 5.132 4.120 -0.001 0.000 0.308 105 V C -0.746 175.387 176.094 0.064 0.000 1.062 105 V CA -0.911 61.471 62.300 0.136 0.000 0.901 105 V CB 1.335 33.246 31.823 0.147 0.000 1.003 105 V HN 0.768 nan 8.190 nan 0.000 0.425 106 A N 3.815 126.673 122.820 0.063 0.000 2.356 106 A HA 0.928 5.247 4.320 -0.001 0.000 0.323 106 A C -0.658 176.956 177.584 0.052 0.000 1.119 106 A CA -0.815 51.252 52.037 0.050 0.000 0.790 106 A CB 2.049 21.093 19.000 0.073 0.000 1.273 106 A HN 1.394 nan 8.150 nan 0.000 0.452 107 V N 1.477 121.443 119.914 0.086 0.000 2.394 107 V HA 0.612 4.731 4.120 -0.001 0.000 0.282 107 V C 0.342 176.533 176.094 0.161 0.000 1.031 107 V CA -0.236 62.136 62.300 0.119 0.000 0.881 107 V CB 1.310 33.232 31.823 0.164 0.000 0.982 107 V HN 0.884 nan 8.190 nan 0.000 0.451 108 S N 5.878 121.668 115.700 0.150 0.000 2.502 108 S HA 0.801 5.271 4.470 -0.001 0.000 0.304 108 S C -0.977 173.743 174.600 0.199 0.000 1.097 108 S CA -0.513 57.789 58.200 0.171 0.000 1.045 108 S CB 0.806 64.097 63.200 0.152 0.000 1.019 108 S HN 0.547 nan 8.310 nan 0.000 0.481 109 I N 3.837 124.544 120.570 0.228 0.000 2.500 109 I HA 0.483 4.652 4.170 -0.001 0.000 0.286 109 I C 0.514 176.771 176.117 0.234 0.000 1.063 109 I CA -0.683 60.786 61.300 0.281 0.000 1.062 109 I CB 1.990 40.214 38.000 0.373 0.000 1.223 109 I HN 0.719 nan 8.210 nan 0.000 0.435 110 G N 4.566 113.462 108.800 0.160 0.000 2.441 110 G HA2 0.690 4.649 3.960 -0.001 0.000 0.334 110 G HA3 0.690 4.649 3.960 -0.001 0.000 0.334 110 G C -1.729 173.071 174.900 -0.167 0.000 1.161 110 G CA -0.392 44.712 45.100 0.008 0.000 0.935 110 G HN 0.392 nan 8.290 nan 0.000 0.488 111 F N 1.439 120.971 119.950 -0.695 0.000 2.539 111 F HA 0.671 5.198 4.527 -0.001 0.000 0.328 111 F C -0.111 175.168 175.800 -0.868 0.000 1.148 111 F CA -1.010 56.329 58.000 -1.102 0.000 0.940 111 F CB 1.715 39.444 39.000 -2.119 0.000 1.194 111 F HN 0.670 nan 8.300 nan 0.000 0.438 112 A N 5.719 127.806 122.820 -1.223 0.000 2.318 112 A HA 0.810 5.129 4.320 -0.001 0.000 0.324 112 A C -1.652 175.271 177.584 -1.102 0.000 1.170 112 A CA -0.619 50.881 52.037 -0.895 0.000 0.810 112 A CB 1.159 19.846 19.000 -0.523 0.000 1.198 112 A HN 0.576 nan 8.150 nan 0.000 0.484 113 V N 2.237 121.660 119.914 -0.820 0.000 2.604 113 V HA 0.394 4.514 4.120 -0.001 0.000 0.305 113 V C 0.473 176.378 176.094 -0.316 0.000 1.043 113 V CA -0.703 61.234 62.300 -0.604 0.000 0.888 113 V CB 1.069 32.565 31.823 -0.545 0.000 0.995 113 V HN 1.083 nan 8.190 nan 0.000 0.429 114 N N 2.665 121.226 118.700 -0.231 0.000 2.735 114 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 114 N C 0.244 175.667 175.510 -0.146 0.000 1.083 114 N CA 0.715 53.679 53.050 -0.143 0.000 0.703 114 N CB -0.840 37.599 38.487 -0.081 0.000 1.005 114 N HN 0.921 nan 8.380 nan 0.000 0.550 115 K N -2.376 117.907 120.400 -0.194 0.000 3.209 115 K HA -0.247 4.073 4.320 -0.001 0.000 0.289 115 K C -0.875 175.631 176.600 -0.155 0.000 1.191 115 K CA 1.202 57.385 56.287 -0.173 0.000 0.851 115 K CB -0.906 31.518 32.500 -0.126 0.000 1.242 115 K HN 0.443 nan 8.250 nan 0.000 0.480 116 K N 0.850 121.141 120.400 -0.182 0.000 2.378 116 K HA 0.393 4.713 4.320 -0.001 0.000 0.252 116 K C 0.013 176.493 176.600 -0.200 0.000 0.931 116 K CA -0.992 55.213 56.287 -0.138 0.000 0.794 116 K CB 1.599 34.045 32.500 -0.090 0.000 1.181 116 K HN -0.082 nan 8.250 nan 0.000 0.425 117 I N 2.968 123.452 120.570 -0.143 0.000 2.598 117 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 117 I C 1.245 177.279 176.117 -0.138 0.000 1.140 117 I CA 0.624 61.818 61.300 -0.177 0.000 1.420 117 I CB 0.871 38.820 38.000 -0.084 0.000 1.387 117 I HN 0.811 nan 8.210 nan 0.000 0.553 118 E N 5.997 126.073 120.200 -0.206 0.000 2.206 118 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 118 E C -0.415 176.263 176.600 0.130 0.000 0.935 118 E CA 0.741 57.111 56.400 -0.051 0.000 0.875 118 E CB 0.424 30.055 29.700 -0.114 0.000 0.841 118 E HN 0.490 nan 8.360 nan 0.000 0.477 119 F N -2.528 117.446 119.950 0.041 0.000 2.662 119 F HA 0.836 5.362 4.527 -0.001 0.000 0.312 119 F C -0.165 175.667 175.800 0.052 0.000 1.113 119 F CA -1.025 57.004 58.000 0.049 0.000 0.951 119 F CB 1.094 40.116 39.000 0.037 0.000 1.344 119 F HN -0.108 nan 8.300 nan 0.000 0.462 120 G N 0.409 109.439 108.800 0.383 0.000 2.667 120 G HA2 0.626 4.585 3.960 -0.001 0.000 0.298 120 G HA3 0.626 4.585 3.960 -0.001 0.000 0.298 120 G C -2.470 172.620 174.900 0.316 0.000 1.377 120 G CA -1.116 44.155 45.100 0.285 0.000 0.964 120 G HN 0.780 nan 8.290 nan 0.000 0.493 121 V N 0.892 120.984 119.914 0.296 0.000 2.531 121 V HA 0.607 4.727 4.120 -0.001 0.000 0.301 121 V C -0.532 175.711 176.094 0.248 0.000 1.034 121 V CA -0.741 61.717 62.300 0.263 0.000 0.865 121 V CB 1.728 33.699 31.823 0.246 0.000 0.995 121 V HN 0.607 nan 8.190 nan 0.000 0.424 122 V N 5.114 125.194 119.914 0.276 0.000 2.443 122 V HA 0.398 4.517 4.120 -0.001 0.000 0.293 122 V C -1.288 175.047 176.094 0.401 0.000 1.021 122 V CA -0.694 61.769 62.300 0.271 0.000 0.848 122 V CB 1.718 33.638 31.823 0.162 0.000 0.998 122 V HN 0.761 nan 8.190 nan 0.000 0.424 123 Y N 3.865 124.275 120.300 0.183 0.000 2.369 123 Y HA 0.529 5.078 4.550 -0.001 0.000 0.337 123 Y C 0.458 176.453 175.900 0.159 0.000 0.961 123 Y CA -0.994 57.203 58.100 0.162 0.000 1.186 123 Y CB 1.809 40.331 38.460 0.103 0.000 1.139 123 Y HN 0.569 nan 8.280 nan 0.000 0.494 124 S N 5.839 121.479 115.700 -0.101 0.000 2.464 124 S HA 0.188 4.657 4.470 -0.001 0.000 0.313 124 S C 1.207 175.528 174.600 -0.464 0.000 1.078 124 S CA -0.310 57.794 58.200 -0.159 0.000 1.096 124 S CB -0.884 62.389 63.200 0.122 0.000 1.032 124 S HN 0.896 nan 8.310 nan 0.000 0.498 125 c N 3.768 121.999 118.600 -0.615 0.000 2.457 125 c HA 0.055 4.625 4.570 -0.001 0.000 0.278 125 c C 2.177 176.118 174.090 -0.248 0.000 1.309 125 c CA 0.574 56.518 56.329 -0.642 0.000 1.735 125 c CB -1.549 40.710 42.510 -0.419 0.000 1.992 125 c HN 0.613 nan 8.230 nan 0.000 0.493 126 V N 2.120 121.927 119.914 -0.178 0.000 2.407 126 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 126 V C 2.696 178.708 176.094 -0.135 0.000 1.055 126 V CA 2.509 64.723 62.300 -0.143 0.000 1.049 126 V CB -0.865 30.846 31.823 -0.187 0.000 0.662 126 V HN 0.660 nan 8.190 nan 0.000 0.455 127 E N 0.139 120.262 120.200 -0.128 0.000 2.299 127 E HA 0.189 4.538 4.350 -0.001 0.000 0.193 127 E C 1.577 178.162 176.600 -0.026 0.000 0.998 127 E CA 0.593 56.953 56.400 -0.067 0.000 0.851 127 E CB 0.009 29.706 29.700 -0.005 0.000 0.795 127 E HN 0.622 nan 8.360 nan 0.000 0.492 128 G N 2.164 110.944 108.800 -0.033 0.000 2.248 128 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.263 128 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.263 128 G C -0.281 174.687 174.900 0.113 0.000 1.082 128 G CA 0.114 45.257 45.100 0.071 0.000 0.863 128 G HN 0.082 nan 8.290 nan 0.000 0.495 129 K N -0.551 119.904 120.400 0.092 0.000 2.450 129 K HA 0.581 4.901 4.320 -0.001 0.000 0.257 129 K C -0.337 176.346 176.600 0.137 0.000 0.953 129 K CA -0.994 55.312 56.287 0.033 0.000 0.844 129 K CB 1.389 33.870 32.500 -0.031 0.000 1.103 129 K HN 0.143 nan 8.250 nan 0.000 0.429 130 M N 4.291 123.932 119.600 0.067 0.000 2.047 130 M HA 0.295 4.774 4.480 -0.001 0.000 0.342 130 M C -1.720 174.563 176.300 -0.027 0.000 1.058 130 M CA -0.377 55.016 55.300 0.154 0.000 0.991 130 M CB 0.380 33.020 32.600 0.068 0.000 1.474 130 M HN 0.367 nan 8.290 nan 0.000 0.419 131 Y N 2.897 123.303 120.300 0.177 0.000 2.313 131 Y HA 0.654 5.204 4.550 -0.001 0.000 0.332 131 Y C 0.637 176.628 175.900 0.152 0.000 1.071 131 Y CA -0.364 57.824 58.100 0.147 0.000 1.169 131 Y CB 1.126 39.655 38.460 0.115 0.000 1.192 131 Y HN 0.700 nan 8.280 nan 0.000 0.487 132 T N -0.105 114.625 114.554 0.293 0.000 2.903 132 T HA 0.947 5.297 4.350 -0.001 0.000 0.299 132 T C -0.930 173.934 174.700 0.272 0.000 1.093 132 T CA -0.956 61.292 62.100 0.247 0.000 1.002 132 T CB 1.953 70.923 68.868 0.169 0.000 1.127 132 T HN 0.874 nan 8.240 nan 0.000 0.488 133 A N 1.500 124.466 122.820 0.244 0.000 2.540 133 A HA 0.846 5.165 4.320 -0.001 0.000 0.297 133 A C -0.911 176.816 177.584 0.238 0.000 1.056 133 A CA -1.033 51.142 52.037 0.231 0.000 0.700 133 A CB 1.847 20.948 19.000 0.168 0.000 1.280 133 A HN 1.049 nan 8.150 nan 0.000 0.398 134 R N 0.998 121.630 120.500 0.221 0.000 2.599 134 R HA 0.601 4.940 4.340 -0.001 0.000 0.295 134 R C -0.469 175.940 176.300 0.182 0.000 0.963 134 R CA -0.615 55.622 56.100 0.229 0.000 0.883 134 R CB 1.198 31.608 30.300 0.183 0.000 1.171 134 R HN 0.635 nan 8.270 nan 0.000 0.450 135 K N 2.720 123.225 120.400 0.174 0.000 2.437 135 K HA 0.154 4.473 4.320 -0.001 0.000 0.277 135 K C 0.662 177.332 176.600 0.117 0.000 1.073 135 K CA 1.794 58.156 56.287 0.125 0.000 1.105 135 K CB -0.204 32.363 32.500 0.113 0.000 0.881 135 K HN 0.796 nan 8.250 nan 0.000 0.475 136 G N 4.053 112.909 108.800 0.094 0.000 2.176 136 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.253 136 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.253 136 G C 0.486 175.442 174.900 0.094 0.000 0.979 136 G CA 0.435 45.584 45.100 0.083 0.000 0.641 136 G HN 0.611 nan 8.290 nan 0.000 0.530 137 K N 0.549 121.023 120.400 0.124 0.000 2.413 137 K HA 0.467 4.786 4.320 -0.001 0.000 0.204 137 K C 1.109 177.845 176.600 0.228 0.000 1.041 137 K CA 0.394 56.778 56.287 0.160 0.000 1.082 137 K CB 1.284 33.880 32.500 0.160 0.000 0.871 137 K HN 1.560 nan 8.250 nan 0.000 0.535 138 G N 1.447 110.329 108.800 0.136 0.000 2.756 138 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.678 138 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.678 138 G C -1.008 173.896 174.900 0.008 0.000 1.349 138 G CA -0.534 44.576 45.100 0.018 0.000 0.847 138 G HN 0.300 nan 8.290 nan 0.000 0.548 139 A N -0.229 122.442 122.820 -0.248 0.000 2.350 139 A HA 0.961 5.281 4.320 -0.001 0.000 0.324 139 A C -0.811 176.485 177.584 -0.481 0.000 1.118 139 A CA -0.459 51.497 52.037 -0.135 0.000 0.783 139 A CB 1.020 19.999 19.000 -0.035 0.000 1.236 139 A HN 1.415 nan 8.150 nan 0.000 0.457 140 F N 0.223 120.221 119.950 0.079 0.000 2.576 140 F HA 0.568 5.095 4.527 -0.001 0.000 0.313 140 F C -0.001 175.811 175.800 0.019 0.000 1.078 140 F CA -0.724 57.302 58.000 0.044 0.000 0.921 140 F CB 2.094 41.106 39.000 0.021 0.000 1.232 140 F HN 0.631 nan 8.300 nan 0.000 0.459 141 C N 3.877 123.237 119.300 0.101 0.000 2.301 141 C HA 0.506 4.965 4.460 -0.001 0.000 0.323 141 C C -0.174 174.789 174.990 -0.045 0.000 1.265 141 C CA -0.814 58.125 59.018 -0.131 0.000 1.503 141 C CB -1.120 26.442 27.740 -0.297 0.000 2.195 141 C HN 0.861 nan 8.230 nan 0.000 0.477 142 N N 3.860 122.529 118.700 -0.052 0.000 2.714 142 N HA -0.186 4.553 4.740 -0.001 0.000 0.252 142 N C 0.984 176.509 175.510 0.026 0.000 1.014 142 N CA 2.043 55.083 53.050 -0.017 0.000 0.735 142 N CB -1.278 37.192 38.487 -0.029 0.000 0.924 142 N HN 1.766 nan 8.380 nan 0.000 0.540 143 G N -1.519 107.323 108.800 0.070 0.000 2.184 143 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.264 143 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.264 143 G C -0.111 174.915 174.900 0.211 0.000 0.975 143 G CA 0.665 45.804 45.100 0.065 0.000 0.642 143 G HN 0.578 nan 8.290 nan 0.000 0.536 144 Q N -0.329 119.608 119.800 0.229 0.000 2.274 144 Q HA 0.586 4.925 4.340 -0.001 0.000 0.260 144 Q C 0.042 176.143 176.000 0.170 0.000 0.974 144 Q CA -0.773 55.154 55.803 0.207 0.000 0.876 144 Q CB 1.763 30.554 28.738 0.088 0.000 1.297 144 Q HN 0.267 nan 8.270 nan 0.000 0.446 145 K N 2.198 122.618 120.400 0.032 0.000 2.270 145 K HA 0.331 4.651 4.320 -0.001 0.000 0.276 145 K C -1.105 175.373 176.600 -0.203 0.000 1.023 145 K CA -0.119 55.951 56.287 -0.362 0.000 0.955 145 K CB 0.487 32.788 32.500 -0.332 0.000 0.975 145 K HN 0.479 nan 8.250 nan 0.000 0.471 146 L N 3.064 124.141 121.223 -0.242 0.000 2.334 146 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 146 L C -0.426 176.389 176.870 -0.092 0.000 1.020 146 L CA -0.884 53.897 54.840 -0.097 0.000 0.812 146 L CB 1.828 43.869 42.059 -0.031 0.000 1.264 146 L HN 0.674 nan 8.230 nan 0.000 0.439 147 Q N 0.971 120.745 119.800 -0.044 0.000 2.309 147 Q HA 0.448 4.787 4.340 -0.001 0.000 0.273 147 Q C -0.921 175.070 176.000 -0.015 0.000 1.040 147 Q CA -0.744 55.037 55.803 -0.035 0.000 0.834 147 Q CB 2.784 31.503 28.738 -0.032 0.000 1.345 147 Q HN 0.521 nan 8.270 nan 0.000 0.414 148 V N 1.125 121.030 119.914 -0.015 0.000 3.287 148 V HA 0.366 4.486 4.120 -0.001 0.000 0.306 148 V C 0.485 176.577 176.094 -0.003 0.000 1.103 148 V CA 0.151 62.447 62.300 -0.007 0.000 1.159 148 V CB 0.888 32.705 31.823 -0.011 0.000 1.036 148 V HN 0.887 nan 8.190 nan 0.000 0.487 149 S N 1.707 117.408 115.700 0.002 0.000 2.617 149 S HA 0.207 4.676 4.470 -0.001 0.000 0.259 149 S C 0.443 175.042 174.600 -0.001 0.000 1.301 149 S CA 0.146 58.348 58.200 0.004 0.000 0.984 149 S CB 0.751 63.956 63.200 0.009 0.000 0.954 149 S HN 0.840 nan 8.310 nan 0.000 0.572 150 Q N -0.692 119.107 119.800 -0.001 0.000 2.247 150 Q HA 0.190 4.529 4.340 -0.001 0.000 0.211 150 Q C -0.212 175.782 176.000 -0.009 0.000 0.861 150 Q CA -0.253 55.547 55.803 -0.005 0.000 0.949 150 Q CB 0.292 29.028 28.738 -0.003 0.000 1.115 150 Q HN 0.692 nan 8.270 nan 0.000 0.507 151 Q N 1.523 121.317 119.800 -0.010 0.000 2.286 151 Q HA -0.097 4.242 4.340 -0.001 0.000 0.290 151 Q C 0.049 176.034 176.000 -0.025 0.000 1.049 151 Q CA 1.147 56.938 55.803 -0.021 0.000 0.923 151 Q CB 0.559 29.281 28.738 -0.027 0.000 1.183 151 Q HN 0.173 nan 8.270 nan 0.000 0.383 152 E N 1.930 122.112 120.200 -0.030 0.000 2.601 152 E HA 0.071 4.420 4.350 -0.001 0.000 0.219 152 E C -0.842 175.734 176.600 -0.041 0.000 0.964 152 E CA -0.023 56.359 56.400 -0.031 0.000 1.050 152 E CB 0.746 30.432 29.700 -0.024 0.000 1.068 152 E HN 0.526 nan 8.360 nan 0.000 0.496 153 D N 0.975 121.343 120.400 -0.053 0.000 2.392 153 D HA 0.085 4.725 4.640 -0.001 0.000 0.228 153 D C 0.654 176.900 176.300 -0.090 0.000 1.074 153 D CA -0.373 53.588 54.000 -0.065 0.000 0.838 153 D CB 1.177 41.937 40.800 -0.066 0.000 1.067 153 D HN -0.067 nan 8.370 nan 0.000 0.511 154 I N 3.412 123.935 120.570 -0.079 0.000 2.335 154 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 154 I C 2.092 178.138 176.117 -0.119 0.000 1.129 154 I CA 1.923 63.171 61.300 -0.086 0.000 1.402 154 I CB -0.169 37.790 38.000 -0.069 0.000 1.069 154 I HN 0.606 nan 8.210 nan 0.000 0.424 155 T N -2.872 111.608 114.554 -0.124 0.000 3.113 155 T HA -0.073 4.277 4.350 -0.001 0.000 0.263 155 T C 1.409 175.926 174.700 -0.304 0.000 1.143 155 T CA 0.858 62.870 62.100 -0.147 0.000 1.090 155 T CB -0.398 68.412 68.868 -0.095 0.000 0.922 155 T HN 0.394 nan 8.240 nan 0.000 0.521 156 K N 1.594 121.765 120.400 -0.383 0.000 2.478 156 K HA 0.239 4.559 4.320 -0.001 0.000 0.205 156 K C 0.273 176.520 176.600 -0.589 0.000 1.033 156 K CA -0.244 55.584 56.287 -0.766 0.000 1.091 156 K CB 0.877 33.157 32.500 -0.368 0.000 0.844 156 K HN 0.463 nan 8.250 nan 0.000 0.507 157 S N 0.399 115.906 115.700 -0.322 0.000 2.651 157 S HA 0.531 5.000 4.470 -0.001 0.000 0.291 157 S C -0.591 174.003 174.600 -0.010 0.000 1.141 157 S CA -0.945 57.185 58.200 -0.116 0.000 1.027 157 S CB 1.475 64.634 63.200 -0.068 0.000 1.043 157 S HN 0.108 nan 8.310 nan 0.000 0.530 158 L N 2.446 123.700 121.223 0.051 0.000 2.325 158 L HA 0.608 4.947 4.340 -0.001 0.000 0.281 158 L C -1.209 175.715 176.870 0.090 0.000 1.004 158 L CA -0.670 54.229 54.840 0.099 0.000 0.823 158 L CB 0.953 43.076 42.059 0.106 0.000 1.236 158 L HN 0.810 nan 8.230 nan 0.000 0.415 159 L N 5.364 126.655 121.223 0.113 0.000 2.334 159 L HA 0.777 5.117 4.340 -0.001 0.000 0.272 159 L C -0.544 176.402 176.870 0.127 0.000 1.020 159 L CA -1.267 53.652 54.840 0.133 0.000 0.812 159 L CB 1.961 44.123 42.059 0.171 0.000 1.264 159 L HN 0.457 nan 8.230 nan 0.000 0.439 160 V N -1.490 118.510 119.914 0.143 0.000 2.604 160 V HA 0.861 4.981 4.120 -0.001 0.000 0.305 160 V C -0.426 175.716 176.094 0.080 0.000 1.043 160 V CA -0.215 62.156 62.300 0.119 0.000 0.888 160 V CB 1.552 33.452 31.823 0.129 0.000 0.995 160 V HN 0.866 nan 8.190 nan 0.000 0.429 161 T N 1.897 116.428 114.554 -0.039 0.000 2.731 161 T HA 0.573 4.922 4.350 -0.001 0.000 0.300 161 T C -1.667 172.945 174.700 -0.148 0.000 1.283 161 T CA -0.390 61.550 62.100 -0.268 0.000 1.005 161 T CB 2.278 70.744 68.868 -0.671 0.000 1.420 161 T HN 0.913 nan 8.240 nan 0.000 0.503 162 E N 1.151 121.233 120.200 -0.197 0.000 2.312 162 E HA 0.428 4.777 4.350 -0.001 0.000 0.267 162 E C 0.481 176.999 176.600 -0.137 0.000 0.894 162 E CA -0.619 55.713 56.400 -0.112 0.000 0.773 162 E CB 1.948 31.621 29.700 -0.045 0.000 1.241 162 E HN 0.533 nan 8.360 nan 0.000 0.432 163 L N 0.606 121.771 121.223 -0.098 0.000 2.418 163 L HA 0.165 4.504 4.340 -0.001 0.000 0.218 163 L C 1.077 177.908 176.870 -0.066 0.000 1.125 163 L CA 0.787 55.576 54.840 -0.085 0.000 0.835 163 L CB -0.307 41.708 42.059 -0.073 0.000 0.953 163 L HN 0.790 nan 8.230 nan 0.000 0.454 164 G N -0.114 108.653 108.800 -0.055 0.000 2.712 164 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.683 164 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.683 164 G C 0.362 175.255 174.900 -0.011 0.000 1.320 164 G CA -0.190 44.889 45.100 -0.034 0.000 0.847 164 G HN 0.178 nan 8.290 nan 0.000 0.553 165 S N -1.416 114.290 115.700 0.011 0.000 2.556 165 S HA 0.535 5.005 4.470 -0.001 0.000 0.216 165 S C 1.090 175.706 174.600 0.026 0.000 0.970 165 S CA 1.073 59.291 58.200 0.031 0.000 0.912 165 S CB 0.604 63.845 63.200 0.068 0.000 0.790 165 S HN 1.661 nan 8.310 nan 0.000 0.504 166 S N 1.387 117.094 115.700 0.011 0.000 2.562 166 S HA 0.457 4.927 4.470 -0.001 0.000 0.275 166 S C 0.511 175.112 174.600 0.002 0.000 1.281 166 S CA -0.752 57.453 58.200 0.009 0.000 1.045 166 S CB 0.410 63.611 63.200 0.002 0.000 0.962 166 S HN 0.271 nan 8.310 nan 0.000 0.503 167 R N 2.672 123.175 120.500 0.005 0.000 2.629 167 R HA 0.175 4.515 4.340 -0.001 0.000 0.386 167 R C -0.245 176.055 176.300 0.001 0.000 1.071 167 R CA -0.166 55.934 56.100 0.000 0.000 1.104 167 R CB -0.235 30.067 30.300 0.003 0.000 1.370 167 R HN 0.525 nan 8.270 nan 0.000 0.574 168 T N 3.043 117.598 114.554 0.001 0.000 2.853 168 T HA 0.088 4.437 4.350 -0.001 0.000 0.298 168 T C -1.609 173.089 174.700 -0.003 0.000 0.978 168 T CA -0.880 61.221 62.100 0.001 0.000 1.152 168 T CB 1.406 70.275 68.868 0.001 0.000 0.914 168 T HN -0.026 nan 8.240 nan 0.000 0.539 169 P HA -0.114 nan 4.420 nan 0.000 0.216 169 P C 1.516 178.812 177.300 -0.006 0.000 1.153 169 P CA 0.736 63.833 63.100 -0.005 0.000 0.848 169 P CB 0.202 31.900 31.700 -0.003 0.000 0.787 170 E N -0.697 119.501 120.200 -0.005 0.000 2.072 170 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 170 E C 1.423 178.019 176.600 -0.007 0.000 0.985 170 E CA 1.724 58.120 56.400 -0.005 0.000 0.801 170 E CB -0.912 28.785 29.700 -0.004 0.000 0.750 170 E HN 0.078 nan 8.360 nan 0.000 0.452 171 T N 1.000 115.549 114.554 -0.007 0.000 2.674 171 T HA -0.128 4.222 4.350 -0.001 0.000 0.265 171 T C 2.029 176.722 174.700 -0.012 0.000 1.039 171 T CA 1.634 63.728 62.100 -0.010 0.000 1.150 171 T CB -0.371 68.491 68.868 -0.010 0.000 0.864 171 T HN 0.063 nan 8.240 nan 0.000 0.427 172 V N 1.422 121.329 119.914 -0.012 0.000 2.380 172 V HA -0.226 3.893 4.120 -0.001 0.000 0.251 172 V C 2.613 178.698 176.094 -0.014 0.000 1.063 172 V CA 1.852 64.143 62.300 -0.016 0.000 1.055 172 V CB -0.626 31.188 31.823 -0.015 0.000 0.657 172 V HN 0.262 nan 8.190 nan 0.000 0.455 173 R N -0.528 119.966 120.500 -0.011 0.000 2.075 173 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 173 R C 2.273 178.570 176.300 -0.006 0.000 1.126 173 R CA 1.628 57.723 56.100 -0.009 0.000 0.963 173 R CB -0.320 29.976 30.300 -0.007 0.000 0.858 173 R HN 0.449 nan 8.270 nan 0.000 0.435 174 M N -0.858 118.739 119.600 -0.005 0.000 2.175 174 M HA -0.139 4.341 4.480 -0.001 0.000 0.264 174 M C 1.980 178.284 176.300 0.006 0.000 1.063 174 M CA 1.133 56.433 55.300 -0.001 0.000 1.119 174 M CB 0.034 32.632 32.600 -0.002 0.000 1.377 174 M HN 0.022 nan 8.290 nan 0.000 0.415 175 V N 0.830 120.744 119.914 0.000 0.000 2.295 175 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 175 V C 2.241 178.340 176.094 0.008 0.000 1.049 175 V CA 1.635 63.937 62.300 0.004 0.000 1.024 175 V CB -0.528 31.281 31.823 -0.022 0.000 0.648 175 V HN 0.465 nan 8.190 nan 0.000 0.447 176 L N 0.523 121.741 121.223 -0.007 0.000 2.109 176 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 176 L C 2.644 179.513 176.870 -0.002 0.000 1.086 176 L CA 1.721 56.552 54.840 -0.015 0.000 0.760 176 L CB -0.621 41.423 42.059 -0.025 0.000 0.910 176 L HN 0.560 nan 8.230 nan 0.000 0.437 177 S N -1.073 114.630 115.700 0.005 0.000 2.436 177 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 177 S C 1.719 176.329 174.600 0.017 0.000 1.014 177 S CA 0.631 58.837 58.200 0.010 0.000 0.950 177 S CB -0.320 62.883 63.200 0.005 0.000 0.784 177 S HN 0.356 nan 8.310 nan 0.000 0.504 178 N N 1.602 120.318 118.700 0.027 0.000 2.166 178 N HA 0.098 4.838 4.740 -0.001 0.000 0.186 178 N C 1.652 177.194 175.510 0.052 0.000 1.019 178 N CA 1.378 54.447 53.050 0.032 0.000 0.856 178 N CB -0.504 38.028 38.487 0.075 0.000 0.993 178 N HN 0.455 nan 8.380 nan 0.000 0.426 179 M N 0.628 120.277 119.600 0.082 0.000 2.086 179 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 179 M C 2.095 178.442 176.300 0.078 0.000 1.067 179 M CA 1.379 56.731 55.300 0.088 0.000 1.116 179 M CB -0.142 32.470 32.600 0.020 0.000 1.348 179 M HN 0.171 nan 8.290 nan 0.000 0.407 180 E N 0.452 120.684 120.200 0.054 0.000 2.085 180 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 180 E C 1.804 178.469 176.600 0.108 0.000 0.994 180 E CA 1.443 57.898 56.400 0.090 0.000 0.801 180 E CB 0.078 29.809 29.700 0.052 0.000 0.743 180 E HN 0.425 nan 8.360 nan 0.000 0.453 181 K N 0.128 120.562 120.400 0.056 0.000 2.032 181 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 181 K C 2.303 178.923 176.600 0.034 0.000 1.048 181 K CA 1.528 57.832 56.287 0.029 0.000 0.927 181 K CB -0.131 32.365 32.500 -0.007 0.000 0.712 181 K HN 0.210 nan 8.250 nan 0.000 0.441 182 L N -0.497 120.750 121.223 0.040 0.000 2.072 182 L HA -0.142 4.198 4.340 -0.001 0.000 0.205 182 L C 2.332 179.275 176.870 0.122 0.000 1.079 182 L CA 0.771 55.633 54.840 0.037 0.000 0.752 182 L CB -0.373 41.690 42.059 0.007 0.000 0.906 182 L HN 0.095 nan 8.230 nan 0.000 0.436 183 F N 0.168 120.118 119.950 -0.000 0.000 2.161 183 F HA -0.258 4.268 4.527 -0.001 0.000 0.300 183 F C 2.267 178.072 175.800 0.007 0.000 1.089 183 F CA 1.156 59.163 58.000 0.013 0.000 1.282 183 F CB -0.353 38.658 39.000 0.019 0.000 1.010 183 F HN 0.062 nan 8.300 nan 0.000 0.485 184 C N 0.042 119.397 119.300 0.091 0.000 2.613 184 C HA 0.159 4.618 4.460 -0.001 0.000 0.273 184 C C 2.705 177.673 174.990 -0.037 0.000 1.304 184 C CA -0.380 58.634 59.018 -0.006 0.000 1.702 184 C CB -1.886 25.882 27.740 0.047 0.000 1.792 184 C HN 0.431 nan 8.230 nan 0.000 0.588 185 I N 2.191 122.739 120.570 -0.037 0.000 2.163 185 I HA -0.074 4.095 4.170 -0.001 0.000 0.243 185 I C -0.712 175.369 176.117 -0.059 0.000 1.085 185 I CA 1.355 62.628 61.300 -0.045 0.000 1.347 185 I CB -1.199 36.774 38.000 -0.044 0.000 1.044 185 I HN 0.358 nan 8.210 nan 0.000 0.408 186 P HA 0.277 nan 4.420 nan 0.000 0.285 186 P C -0.645 176.598 177.300 -0.095 0.000 1.269 186 P CA -0.132 62.892 63.100 -0.127 0.000 0.844 186 P CB 1.910 33.502 31.700 -0.180 0.000 1.094 187 V N -1.420 118.443 119.914 -0.085 0.000 3.096 187 V HA 0.343 4.463 4.120 -0.001 0.000 0.319 187 V C 1.406 177.517 176.094 0.029 0.000 1.082 187 V CA -0.266 62.012 62.300 -0.037 0.000 1.022 187 V CB 0.662 32.499 31.823 0.022 0.000 1.103 187 V HN 0.592 nan 8.190 nan 0.000 0.455 188 H N 1.186 120.242 119.070 -0.023 0.000 2.423 188 H HA 0.360 4.915 4.556 -0.001 0.000 0.297 188 H C 1.055 176.399 175.328 0.026 0.000 1.075 188 H CA 0.707 56.745 56.048 -0.016 0.000 1.342 188 H CB 0.537 30.301 29.762 0.003 0.000 1.395 188 H HN 0.989 nan 8.280 nan 0.000 0.530 189 G N -0.537 108.392 108.800 0.216 0.000 2.349 189 G HA2 0.412 4.372 3.960 -0.001 0.000 0.294 189 G HA3 0.412 4.372 3.960 -0.001 0.000 0.294 189 G C -1.876 173.168 174.900 0.240 0.000 1.380 189 G CA -0.797 44.458 45.100 0.258 0.000 0.811 189 G HN 0.042 nan 8.290 nan 0.000 0.519 190 I N 0.548 121.253 120.570 0.225 0.000 2.582 190 I HA 0.581 4.750 4.170 -0.001 0.000 0.292 190 I C -0.374 175.786 176.117 0.071 0.000 1.066 190 I CA -1.044 60.337 61.300 0.136 0.000 1.053 190 I CB 2.320 40.387 38.000 0.111 0.000 1.241 190 I HN 0.268 nan 8.210 nan 0.000 0.421 191 R N 3.338 123.868 120.500 0.051 0.000 2.892 191 R HA 0.801 5.140 4.340 -0.001 0.000 0.265 191 R C -1.236 175.060 176.300 -0.007 0.000 1.025 191 R CA -1.088 55.023 56.100 0.018 0.000 0.982 191 R CB 1.998 32.306 30.300 0.014 0.000 1.185 191 R HN 0.598 nan 8.270 nan 0.000 0.484 192 S N 0.032 115.715 115.700 -0.028 0.000 2.603 192 S HA 0.179 4.648 4.470 -0.001 0.000 0.274 192 S C 0.572 175.137 174.600 -0.058 0.000 1.168 192 S CA -0.815 57.358 58.200 -0.045 0.000 0.963 192 S CB 1.711 64.876 63.200 -0.058 0.000 1.078 192 S HN 0.487 nan 8.310 nan 0.000 0.477 193 V N -0.515 119.338 119.914 -0.102 0.000 3.644 193 V HA 0.681 4.800 4.120 -0.001 0.000 0.267 193 V C 1.235 177.358 176.094 0.049 0.000 1.277 193 V CA 0.841 63.052 62.300 -0.147 0.000 1.096 193 V CB -0.187 31.273 31.823 -0.604 0.000 0.828 193 V HN 1.509 nan 8.190 nan 0.000 0.446 194 G N 0.180 108.983 108.800 0.004 0.000 2.192 194 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.193 194 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.193 194 G C 0.284 175.225 174.900 0.069 0.000 0.999 194 G CA 0.419 45.539 45.100 0.033 0.000 0.659 194 G HN 1.345 nan 8.290 nan 0.000 0.503 195 T N -1.776 112.805 114.554 0.045 0.000 2.971 195 T HA 0.754 5.104 4.350 -0.001 0.000 0.304 195 T C 1.295 175.970 174.700 -0.042 0.000 1.038 195 T CA 0.784 62.909 62.100 0.041 0.000 1.007 195 T CB 1.370 70.290 68.868 0.087 0.000 1.055 195 T HN 1.433 nan 8.240 nan 0.000 0.451 196 A N 3.638 126.436 122.820 -0.036 0.000 1.933 196 A HA 0.271 4.590 4.320 -0.001 0.000 0.218 196 A C 2.515 179.920 177.584 -0.298 0.000 1.175 196 A CA 2.048 53.992 52.037 -0.155 0.000 0.628 196 A CB -1.171 17.827 19.000 -0.003 0.000 0.814 196 A HN 1.337 nan 8.150 nan 0.000 0.444 197 A N -0.752 121.980 122.820 -0.146 0.000 1.898 197 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 197 A C 2.185 179.636 177.584 -0.222 0.000 1.181 197 A CA 1.731 53.678 52.037 -0.151 0.000 0.620 197 A CB -0.725 18.253 19.000 -0.038 0.000 0.819 197 A HN 0.384 nan 8.150 nan 0.000 0.442 198 V N 0.479 120.292 119.914 -0.168 0.000 2.488 198 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 198 V C 2.090 178.034 176.094 -0.250 0.000 1.046 198 V CA 1.903 64.094 62.300 -0.181 0.000 1.053 198 V CB -1.139 30.670 31.823 -0.022 0.000 0.679 198 V HN 0.615 nan 8.190 nan 0.000 0.458 199 N N -0.000 118.528 118.700 -0.286 0.000 2.069 199 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 199 N C 1.899 177.165 175.510 -0.407 0.000 1.031 199 N CA 1.648 54.502 53.050 -0.327 0.000 0.852 199 N CB -0.216 38.041 38.487 -0.383 0.000 1.018 199 N HN 0.379 nan 8.380 nan 0.000 0.423 200 M N -0.122 119.139 119.600 -0.565 0.000 2.175 200 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 200 M C 2.015 178.137 176.300 -0.297 0.000 1.063 200 M CA 0.964 55.995 55.300 -0.449 0.000 1.119 200 M CB -0.024 32.311 32.600 -0.442 0.000 1.377 200 M HN 0.332 nan 8.290 nan 0.000 0.415 201 C N 0.089 119.169 119.300 -0.367 0.000 2.432 201 C HA -0.051 4.408 4.460 -0.001 0.000 0.280 201 C C 2.527 177.364 174.990 -0.255 0.000 1.353 201 C CA 0.527 59.267 59.018 -0.465 0.000 1.766 201 C CB -1.028 26.058 27.740 -1.091 0.000 1.924 201 C HN 0.520 nan 8.230 nan 0.000 0.509 202 L N 0.026 121.138 121.223 -0.185 0.000 2.156 202 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 202 L C 2.528 179.374 176.870 -0.039 0.000 1.095 202 L CA 0.947 55.745 54.840 -0.070 0.000 0.770 202 L CB -0.587 41.428 42.059 -0.072 0.000 0.914 202 L HN 0.191 nan 8.230 nan 0.000 0.439 203 V N 0.318 120.195 119.914 -0.061 0.000 2.295 203 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 203 V C 2.774 178.855 176.094 -0.022 0.000 1.049 203 V CA 1.895 64.179 62.300 -0.025 0.000 1.024 203 V CB -0.893 30.918 31.823 -0.020 0.000 0.648 203 V HN 0.491 nan 8.190 nan 0.000 0.447 204 A N 0.695 123.491 122.820 -0.041 0.000 1.972 204 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 204 A C 2.415 180.010 177.584 0.019 0.000 1.169 204 A CA 2.338 54.365 52.037 -0.017 0.000 0.635 204 A CB -0.848 18.140 19.000 -0.021 0.000 0.810 204 A HN 0.660 nan 8.150 nan 0.000 0.446 205 T N -4.452 110.128 114.554 0.043 0.000 3.023 205 T HA 0.352 4.702 4.350 -0.001 0.000 0.266 205 T C 1.521 176.243 174.700 0.036 0.000 1.093 205 T CA 1.203 63.343 62.100 0.066 0.000 1.129 205 T CB -0.072 68.860 68.868 0.107 0.000 0.899 205 T HN 1.671 nan 8.240 nan 0.000 0.491 206 G N 0.197 109.011 108.800 0.024 0.000 2.175 206 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.244 206 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.244 206 G C 1.049 175.965 174.900 0.027 0.000 0.982 206 G CA 0.065 45.178 45.100 0.020 0.000 0.641 206 G HN 0.865 nan 8.290 nan 0.000 0.527 207 G N 0.334 109.153 108.800 0.031 0.000 2.418 207 G HA2 0.424 4.383 3.960 -0.001 0.000 0.217 207 G HA3 0.424 4.383 3.960 -0.001 0.000 0.217 207 G C 0.948 175.868 174.900 0.033 0.000 1.158 207 G CA 2.072 47.192 45.100 0.034 0.000 0.771 207 G HN 1.801 nan 8.290 nan 0.000 0.545 208 A N -0.616 122.220 122.820 0.027 0.000 2.322 208 A HA 0.616 4.936 4.320 -0.001 0.000 0.327 208 A C 0.333 177.938 177.584 0.036 0.000 1.134 208 A CA -0.345 51.715 52.037 0.038 0.000 0.831 208 A CB 1.117 20.142 19.000 0.041 0.000 1.288 208 A HN 0.049 nan 8.150 nan 0.000 0.472 209 D N -0.234 120.191 120.400 0.042 0.000 2.355 209 D HA 0.395 5.034 4.640 -0.001 0.000 0.206 209 D C 0.419 176.743 176.300 0.039 0.000 1.010 209 D CA 1.523 55.541 54.000 0.030 0.000 0.875 209 D CB 0.730 41.539 40.800 0.017 0.000 0.966 209 D HN 0.769 nan 8.370 nan 0.000 0.512 210 A N 0.072 122.934 122.820 0.069 0.000 2.599 210 A HA 0.484 4.803 4.320 -0.001 0.000 0.294 210 A C -2.175 175.517 177.584 0.180 0.000 1.055 210 A CA -0.741 51.356 52.037 0.099 0.000 0.683 210 A CB 1.275 20.314 19.000 0.065 0.000 1.278 210 A HN 0.047 nan 8.150 nan 0.000 0.412 211 Y N 1.284 121.617 120.300 0.055 0.000 2.477 211 Y HA 0.734 5.284 4.550 -0.001 0.000 0.347 211 Y C -1.365 174.613 175.900 0.131 0.000 0.981 211 Y CA -1.155 56.974 58.100 0.050 0.000 1.033 211 Y CB 1.738 40.180 38.460 -0.031 0.000 1.245 211 Y HN 1.247 nan 8.280 nan 0.000 0.455 212 Y N 2.390 122.229 120.300 -0.768 0.000 2.562 212 Y HA 0.830 5.380 4.550 -0.001 0.000 0.345 212 Y C -1.571 173.843 175.900 -0.810 0.000 1.045 212 Y CA -1.339 56.355 58.100 -0.677 0.000 1.028 212 Y CB 1.940 40.224 38.460 -0.294 0.000 1.297 212 Y HN 0.772 nan 8.280 nan 0.000 0.463 213 E N 2.811 122.639 120.200 -0.620 0.000 2.388 213 E HA 0.549 4.899 4.350 -0.001 0.000 0.280 213 E C -2.055 174.439 176.600 -0.176 0.000 1.019 213 E CA -0.967 55.151 56.400 -0.470 0.000 0.806 213 E CB 2.058 31.507 29.700 -0.419 0.000 1.246 213 E HN 0.867 nan 8.360 nan 0.000 0.443 214 M N 2.391 121.914 119.600 -0.128 0.000 2.197 214 M HA 0.502 4.982 4.480 -0.001 0.000 0.301 214 M C 0.321 176.559 176.300 -0.103 0.000 0.987 214 M CA 0.001 55.252 55.300 -0.082 0.000 0.921 214 M CB 1.940 34.516 32.600 -0.040 0.000 1.569 214 M HN 0.843 nan 8.290 nan 0.000 0.431 215 G N 2.296 111.015 108.800 -0.135 0.000 2.485 215 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.181 215 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.181 215 G C -0.146 174.591 174.900 -0.272 0.000 0.999 215 G CA -0.308 44.689 45.100 -0.172 0.000 0.721 215 G HN 0.704 nan 8.290 nan 0.000 0.486 216 I N 0.053 120.491 120.570 -0.221 0.000 3.246 216 I HA 0.598 4.767 4.170 -0.001 0.000 0.280 216 I C 0.613 176.408 176.117 -0.536 0.000 1.239 216 I CA -0.662 60.497 61.300 -0.235 0.000 1.336 216 I CB 0.192 38.152 38.000 -0.067 0.000 1.383 216 I HN 0.082 nan 8.210 nan 0.000 0.617 217 H N 0.750 119.606 119.070 -0.355 0.000 2.676 217 H HA 0.267 4.822 4.556 -0.001 0.000 0.352 217 H C 0.826 175.748 175.328 -0.676 0.000 1.193 217 H CA -0.331 55.269 56.048 -0.746 0.000 1.243 217 H CB 1.716 30.542 29.762 -1.560 0.000 1.751 217 H HN 1.023 nan 8.280 nan 0.000 0.567 218 C N -0.417 118.549 119.300 -0.556 0.000 2.422 218 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 218 C C 2.322 177.267 174.990 -0.076 0.000 1.305 218 C CA 0.403 59.284 59.018 -0.229 0.000 1.757 218 C CB -1.788 25.869 27.740 -0.138 0.000 1.962 218 C HN 0.920 nan 8.230 nan 0.000 0.499 219 W N 1.868 123.241 121.300 0.122 0.000 2.467 219 W HA 0.195 4.855 4.660 -0.001 0.000 0.275 219 W C 1.529 178.107 176.519 0.098 0.000 1.239 219 W CA 0.884 58.288 57.345 0.098 0.000 1.266 219 W CB -1.054 28.455 29.460 0.081 0.000 1.112 219 W HN 0.135 nan 8.180 nan 0.000 0.576 220 D N 1.119 121.576 120.400 0.096 0.000 2.219 220 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 220 D C 2.144 178.493 176.300 0.082 0.000 0.970 220 D CA 2.308 56.394 54.000 0.144 0.000 0.851 220 D CB -0.093 40.751 40.800 0.073 0.000 0.943 220 D HN 0.401 nan 8.370 nan 0.000 0.488 221 V N -3.431 116.520 119.914 0.062 0.000 3.451 221 V HA 0.489 4.609 4.120 -0.001 0.000 0.288 221 V C 1.884 178.018 176.094 0.067 0.000 1.502 221 V CA 0.391 62.721 62.300 0.050 0.000 1.026 221 V CB 0.323 32.193 31.823 0.078 0.000 0.840 221 V HN -0.008 nan 8.190 nan 0.000 0.437 222 A N 1.834 124.712 122.820 0.096 0.000 1.972 222 A HA 0.133 4.452 4.320 -0.001 0.000 0.219 222 A C 2.206 179.826 177.584 0.060 0.000 1.169 222 A CA 2.093 54.181 52.037 0.086 0.000 0.635 222 A CB -1.089 17.960 19.000 0.082 0.000 0.810 222 A HN 0.752 nan 8.150 nan 0.000 0.446 223 G N -0.829 108.019 108.800 0.080 0.000 2.396 223 G HA2 0.131 4.090 3.960 -0.001 0.000 0.214 223 G HA3 0.131 4.090 3.960 -0.001 0.000 0.214 223 G C 1.629 176.563 174.900 0.056 0.000 1.166 223 G CA 1.046 46.199 45.100 0.089 0.000 0.793 223 G HN 0.761 nan 8.290 nan 0.000 0.533 224 A N 0.657 123.481 122.820 0.006 0.000 2.119 224 A HA 0.333 4.653 4.320 -0.001 0.000 0.216 224 A C 2.535 180.074 177.584 -0.076 0.000 1.152 224 A CA 1.540 53.543 52.037 -0.056 0.000 0.708 224 A CB -0.589 18.332 19.000 -0.133 0.000 0.805 224 A HN 0.431 nan 8.150 nan 0.000 0.460 225 G N 0.276 109.033 108.800 -0.072 0.000 2.421 225 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 225 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 225 G C 1.494 176.344 174.900 -0.083 0.000 1.171 225 G CA 1.101 46.124 45.100 -0.128 0.000 0.775 225 G HN 0.526 nan 8.290 nan 0.000 0.543 226 I N 0.260 120.816 120.570 -0.023 0.000 2.614 226 I HA 0.011 4.180 4.170 -0.001 0.000 0.258 226 I C 2.348 178.480 176.117 0.026 0.000 1.189 226 I CA 0.542 61.848 61.300 0.010 0.000 1.462 226 I CB 0.021 38.049 38.000 0.047 0.000 1.092 226 I HN 0.169 nan 8.210 nan 0.000 0.442 227 I N -0.694 119.890 120.570 0.023 0.000 2.353 227 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 227 I C 2.350 178.463 176.117 -0.007 0.000 1.119 227 I CA 0.759 62.080 61.300 0.034 0.000 1.417 227 I CB -0.258 37.769 38.000 0.045 0.000 1.078 227 I HN 0.023 nan 8.210 nan 0.000 0.421 228 V N 0.975 120.862 119.914 -0.045 0.000 2.307 228 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 228 V C 2.711 178.780 176.094 -0.042 0.000 1.045 228 V CA 2.589 64.856 62.300 -0.055 0.000 1.024 228 V CB -1.032 30.741 31.823 -0.083 0.000 0.651 228 V HN 0.632 nan 8.190 nan 0.000 0.449 229 T N -2.759 111.770 114.554 -0.042 0.000 2.942 229 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 229 T C 1.626 176.317 174.700 -0.014 0.000 1.062 229 T CA 0.895 62.977 62.100 -0.031 0.000 1.139 229 T CB -0.214 68.635 68.868 -0.032 0.000 0.883 229 T HN 0.351 nan 8.240 nan 0.000 0.468 230 E N 1.469 121.667 120.200 -0.004 0.000 2.427 230 E HA 0.238 4.588 4.350 -0.001 0.000 0.196 230 E C 1.983 178.565 176.600 -0.031 0.000 1.028 230 E CA 0.672 57.072 56.400 0.001 0.000 0.864 230 E CB -0.198 29.521 29.700 0.031 0.000 0.813 230 E HN 0.726 nan 8.360 nan 0.000 0.514 231 A N -0.367 122.433 122.820 -0.034 0.000 2.275 231 A HA 0.388 4.707 4.320 -0.001 0.000 0.212 231 A C 1.539 179.101 177.584 -0.037 0.000 1.201 231 A CA 0.830 52.838 52.037 -0.049 0.000 0.843 231 A CB 0.076 19.054 19.000 -0.036 0.000 0.873 231 A HN 0.221 nan 8.150 nan 0.000 0.492 232 G N -2.081 106.702 108.800 -0.028 0.000 2.179 232 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.220 232 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.220 232 G C 0.752 175.640 174.900 -0.020 0.000 0.990 232 G CA 0.187 45.274 45.100 -0.021 0.000 0.646 232 G HN 1.263 nan 8.290 nan 0.000 0.517 233 G N -1.304 107.481 108.800 -0.025 0.000 2.510 233 G HA2 0.701 4.660 3.960 -0.001 0.000 0.280 233 G HA3 0.701 4.660 3.960 -0.001 0.000 0.280 233 G C -0.501 174.380 174.900 -0.032 0.000 1.386 233 G CA 0.083 45.167 45.100 -0.026 0.000 1.047 233 G HN 1.184 nan 8.290 nan 0.000 0.527 234 V N -0.628 119.264 119.914 -0.038 0.000 2.925 234 V HA 0.606 4.726 4.120 -0.001 0.000 0.311 234 V C -0.924 175.126 176.094 -0.074 0.000 1.104 234 V CA -0.786 61.489 62.300 -0.042 0.000 0.954 234 V CB 1.993 33.802 31.823 -0.024 0.000 1.022 234 V HN 0.552 nan 8.190 nan 0.000 0.427 235 L N 5.808 126.969 121.223 -0.103 0.000 2.334 235 L HA 0.728 5.068 4.340 -0.001 0.000 0.276 235 L C -0.399 176.444 176.870 -0.044 0.000 1.014 235 L CA -0.368 54.358 54.840 -0.190 0.000 0.815 235 L CB 1.821 43.601 42.059 -0.465 0.000 1.268 235 L HN 0.627 nan 8.230 nan 0.000 0.428 236 M N 1.887 121.493 119.600 0.010 0.000 2.465 236 M HA 0.292 4.771 4.480 -0.001 0.000 0.284 236 M C -1.566 174.827 176.300 0.155 0.000 1.212 236 M CA -0.622 54.732 55.300 0.090 0.000 0.910 236 M CB 2.759 35.379 32.600 0.033 0.000 1.725 236 M HN 0.516 nan 8.290 nan 0.000 0.477 237 D N 0.964 121.450 120.400 0.144 0.000 2.357 237 D HA 0.195 4.834 4.640 -0.001 0.000 0.242 237 D C 1.086 177.415 176.300 0.050 0.000 1.153 237 D CA -0.070 53.992 54.000 0.102 0.000 0.918 237 D CB 1.408 42.236 40.800 0.046 0.000 1.181 237 D HN 0.413 nan 8.370 nan 0.000 0.435 238 V N 0.277 120.209 119.914 0.031 0.000 3.305 238 V HA -0.080 4.039 4.120 -0.001 0.000 0.269 238 V C 1.634 177.721 176.094 -0.011 0.000 1.157 238 V CA 1.741 64.044 62.300 0.004 0.000 1.157 238 V CB -1.520 30.305 31.823 0.002 0.000 0.772 238 V HN 0.701 nan 8.190 nan 0.000 0.498 239 T N -3.052 111.498 114.554 -0.006 0.000 3.118 239 T HA 0.342 4.691 4.350 -0.001 0.000 0.260 239 T C 1.787 176.480 174.700 -0.011 0.000 1.139 239 T CA 1.012 63.104 62.100 -0.013 0.000 1.085 239 T CB 0.087 68.948 68.868 -0.013 0.000 0.934 239 T HN 1.460 nan 8.240 nan 0.000 0.518 240 G N 0.402 109.199 108.800 -0.005 0.000 2.225 240 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.254 240 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.254 240 G C 0.587 175.490 174.900 0.005 0.000 0.988 240 G CA -0.010 45.087 45.100 -0.004 0.000 0.625 240 G HN 1.013 nan 8.290 nan 0.000 0.527 241 G N 0.534 109.338 108.800 0.008 0.000 2.516 241 G HA2 0.596 4.556 3.960 -0.001 0.000 0.276 241 G HA3 0.596 4.556 3.960 -0.001 0.000 0.276 241 G C -2.154 172.765 174.900 0.032 0.000 1.390 241 G CA -0.293 44.813 45.100 0.011 0.000 1.050 241 G HN 0.322 nan 8.290 nan 0.000 0.519 242 P HA 0.199 nan 4.420 nan 0.000 0.275 242 P C -0.515 176.840 177.300 0.091 0.000 1.227 242 P CA -0.573 62.562 63.100 0.059 0.000 0.781 242 P CB 0.582 32.298 31.700 0.027 0.000 0.906 243 F N 2.844 122.780 119.950 -0.023 0.000 2.608 243 F HA 0.146 4.672 4.527 -0.001 0.000 0.380 243 F C 0.283 176.062 175.800 -0.034 0.000 1.083 243 F CA 0.187 58.171 58.000 -0.026 0.000 1.266 243 F CB -0.013 38.975 39.000 -0.021 0.000 1.076 243 F HN 0.190 nan 8.300 nan 0.000 0.574 244 D N 6.490 126.488 120.400 -0.670 0.000 2.471 244 D HA 0.101 4.740 4.640 -0.001 0.000 0.245 244 D C 0.580 176.311 176.300 -0.948 0.000 1.116 244 D CA -0.480 53.141 54.000 -0.633 0.000 0.853 244 D CB 1.224 41.842 40.800 -0.303 0.000 1.123 244 D HN 0.633 nan 8.370 nan 0.000 0.540 245 L N 4.221 124.874 121.223 -0.950 0.000 2.191 245 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 245 L C 1.488 178.136 176.870 -0.370 0.000 1.103 245 L CA 1.537 55.935 54.840 -0.736 0.000 0.769 245 L CB -0.171 41.685 42.059 -0.339 0.000 0.908 245 L HN 0.513 nan 8.230 nan 0.000 0.438 246 M N -1.575 117.844 119.600 -0.302 0.000 2.431 246 M HA 0.173 4.653 4.480 -0.001 0.000 0.237 246 M C 1.916 178.105 176.300 -0.186 0.000 1.130 246 M CA 0.692 55.873 55.300 -0.198 0.000 1.002 246 M CB -0.899 31.616 32.600 -0.141 0.000 1.524 246 M HN 0.482 nan 8.290 nan 0.000 0.482 247 S N -0.192 115.376 115.700 -0.219 0.000 2.501 247 S HA 0.100 4.569 4.470 -0.001 0.000 0.220 247 S C 1.138 175.652 174.600 -0.143 0.000 0.997 247 S CA -0.108 57.994 58.200 -0.163 0.000 0.919 247 S CB 0.175 63.278 63.200 -0.161 0.000 0.778 247 S HN 0.524 nan 8.310 nan 0.000 0.523 248 R N -0.336 120.065 120.500 -0.165 0.000 3.919 248 R HA -0.091 4.248 4.340 -0.001 0.000 0.412 248 R C -1.034 175.199 176.300 -0.112 0.000 1.102 248 R CA 0.754 56.745 56.100 -0.182 0.000 1.082 248 R CB -1.847 28.327 30.300 -0.211 0.000 1.671 248 R HN 0.507 nan 8.270 nan 0.000 0.540 249 R N -0.241 120.228 120.500 -0.052 0.000 2.686 249 R HA 0.738 5.077 4.340 -0.001 0.000 0.283 249 R C -0.826 175.541 176.300 0.111 0.000 0.978 249 R CA -0.638 55.463 56.100 0.002 0.000 0.897 249 R CB 2.946 33.243 30.300 -0.004 0.000 1.192 249 R HN 0.000 nan 8.270 nan 0.000 0.457 250 V N 3.991 123.968 119.914 0.106 0.000 2.969 250 V HA 0.575 4.694 4.120 -0.001 0.000 0.304 250 V C -1.557 174.565 176.094 0.046 0.000 1.192 250 V CA -0.640 61.761 62.300 0.168 0.000 0.962 250 V CB 2.055 34.008 31.823 0.216 0.000 1.045 250 V HN 0.695 nan 8.190 nan 0.000 0.428 251 I N 5.857 126.456 120.570 0.049 0.000 2.382 251 I HA 0.764 4.933 4.170 -0.001 0.000 0.286 251 I C 0.137 176.258 176.117 0.007 0.000 1.002 251 I CA -0.531 60.784 61.300 0.025 0.000 1.135 251 I CB 1.853 39.864 38.000 0.018 0.000 1.288 251 I HN 0.757 nan 8.210 nan 0.000 0.448 252 A N 5.591 128.452 122.820 0.068 0.000 2.291 252 A HA 0.923 5.243 4.320 -0.001 0.000 0.311 252 A C -0.483 177.133 177.584 0.054 0.000 1.224 252 A CA -0.356 51.702 52.037 0.034 0.000 0.821 252 A CB 1.038 20.077 19.000 0.064 0.000 1.172 252 A HN 0.783 nan 8.150 nan 0.000 0.494 253 A N 2.266 125.091 122.820 0.009 0.000 2.527 253 A HA 0.654 4.973 4.320 -0.001 0.000 0.293 253 A C 0.805 178.388 177.584 -0.003 0.000 1.117 253 A CA -0.326 51.719 52.037 0.013 0.000 0.723 253 A CB 0.774 19.777 19.000 0.004 0.000 1.313 253 A HN 0.962 nan 8.150 nan 0.000 0.411 254 N N 0.942 119.642 118.700 -0.000 0.000 2.166 254 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 254 N C 0.255 175.759 175.510 -0.011 0.000 1.019 254 N CA 1.879 54.925 53.050 -0.006 0.000 0.856 254 N CB -0.472 38.013 38.487 -0.003 0.000 0.993 254 N HN 0.824 nan 8.380 nan 0.000 0.426 255 N N -1.215 117.478 118.700 -0.012 0.000 3.106 255 N HA 0.132 4.871 4.740 -0.001 0.000 0.253 255 N C 0.147 175.648 175.510 -0.015 0.000 1.506 255 N CA -0.754 52.288 53.050 -0.013 0.000 0.876 255 N CB 1.391 39.870 38.487 -0.013 0.000 1.452 255 N HN 0.083 nan 8.380 nan 0.000 0.542 256 R N -0.336 120.155 120.500 -0.014 0.000 2.189 256 R HA 0.050 4.390 4.340 -0.001 0.000 0.218 256 R C 1.225 177.514 176.300 -0.018 0.000 1.074 256 R CA 0.654 56.745 56.100 -0.014 0.000 0.991 256 R CB -0.346 29.947 30.300 -0.011 0.000 0.883 256 R HN 0.442 nan 8.270 nan 0.000 0.457 257 I N 1.955 122.513 120.570 -0.019 0.000 2.142 257 I HA -0.221 3.948 4.170 -0.001 0.000 0.240 257 I C 2.545 178.644 176.117 -0.030 0.000 1.078 257 I CA 1.193 62.478 61.300 -0.024 0.000 1.343 257 I CB -1.172 36.814 38.000 -0.023 0.000 1.046 257 I HN 0.189 nan 8.210 nan 0.000 0.405 258 L N 0.628 121.833 121.223 -0.029 0.000 2.093 258 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 258 L C 2.818 179.665 176.870 -0.039 0.000 1.085 258 L CA 1.341 56.160 54.840 -0.035 0.000 0.755 258 L CB -0.709 41.334 42.059 -0.027 0.000 0.904 258 L HN 0.213 nan 8.230 nan 0.000 0.435 259 A N -0.055 122.747 122.820 -0.029 0.000 1.902 259 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 259 A C 2.137 179.697 177.584 -0.040 0.000 1.181 259 A CA 1.608 53.627 52.037 -0.030 0.000 0.623 259 A CB -0.365 18.624 19.000 -0.018 0.000 0.818 259 A HN 0.441 nan 8.150 nan 0.000 0.443 260 E N -1.230 118.949 120.200 -0.035 0.000 2.158 260 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 260 E C 2.272 178.843 176.600 -0.049 0.000 0.982 260 E CA 0.700 57.078 56.400 -0.037 0.000 0.823 260 E CB -0.073 29.610 29.700 -0.028 0.000 0.766 260 E HN 0.374 nan 8.360 nan 0.000 0.468 261 R N 1.250 121.718 120.500 -0.053 0.000 2.096 261 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 261 R C 1.907 178.153 176.300 -0.089 0.000 1.127 261 R CA 1.144 57.206 56.100 -0.063 0.000 0.968 261 R CB -0.450 29.814 30.300 -0.059 0.000 0.861 261 R HN 0.160 nan 8.270 nan 0.000 0.440 262 I N -0.066 120.438 120.570 -0.110 0.000 2.286 262 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 262 I C 2.251 178.265 176.117 -0.171 0.000 1.104 262 I CA 1.278 62.469 61.300 -0.181 0.000 1.397 262 I CB -0.388 37.476 38.000 -0.227 0.000 1.072 262 I HN 0.204 nan 8.210 nan 0.000 0.417 263 A N 0.782 123.534 122.820 -0.114 0.000 1.940 263 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 263 A C 2.391 179.928 177.584 -0.077 0.000 1.176 263 A CA 2.124 54.109 52.037 -0.085 0.000 0.631 263 A CB -0.609 18.361 19.000 -0.050 0.000 0.814 263 A HN 0.435 nan 8.150 nan 0.000 0.446 264 K N -0.612 119.744 120.400 -0.073 0.000 2.057 264 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 264 K C 1.612 178.172 176.600 -0.067 0.000 1.050 264 K CA 1.526 57.777 56.287 -0.060 0.000 0.935 264 K CB -0.117 32.351 32.500 -0.052 0.000 0.715 264 K HN 0.399 nan 8.250 nan 0.000 0.439 265 E N 1.197 121.343 120.200 -0.089 0.000 2.112 265 E HA -0.028 4.321 4.350 -0.001 0.000 0.190 265 E C 1.312 177.856 176.600 -0.093 0.000 0.979 265 E CA 0.596 56.943 56.400 -0.089 0.000 0.814 265 E CB -0.159 29.479 29.700 -0.104 0.000 0.762 265 E HN 0.537 nan 8.360 nan 0.000 0.460 266 I N -0.126 120.370 120.570 -0.123 0.000 2.577 266 I HA 0.231 4.400 4.170 -0.001 0.000 0.300 266 I C -0.075 176.005 176.117 -0.060 0.000 0.990 266 I CA -0.886 60.349 61.300 -0.108 0.000 1.283 266 I CB 0.937 38.835 38.000 -0.170 0.000 1.411 266 I HN -0.290 nan 8.210 nan 0.000 0.515 267 Q N 3.750 123.529 119.800 -0.035 0.000 2.235 267 Q HA 0.469 4.809 4.340 -0.001 0.000 0.256 267 Q C -0.544 175.448 176.000 -0.014 0.000 0.951 267 Q CA -0.932 54.858 55.803 -0.023 0.000 0.890 267 Q CB 2.360 31.089 28.738 -0.016 0.000 1.279 267 Q HN 0.607 nan 8.270 nan 0.000 0.444 268 V N 3.041 122.946 119.914 -0.016 0.000 2.555 268 V HA 0.210 4.329 4.120 -0.001 0.000 0.286 268 V C 0.427 176.513 176.094 -0.013 0.000 1.044 268 V CA -0.122 62.170 62.300 -0.014 0.000 1.026 268 V CB 0.385 32.197 31.823 -0.018 0.000 0.981 268 V HN 0.560 nan 8.190 nan 0.000 0.480 269 I N 7.502 128.064 120.570 -0.014 0.000 2.321 269 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 269 I C -1.935 174.169 176.117 -0.023 0.000 0.998 269 I CA -1.956 59.335 61.300 -0.016 0.000 1.227 269 I CB 1.854 39.844 38.000 -0.017 0.000 1.368 269 I HN 0.474 nan 8.210 nan 0.000 0.466 270 P HA 0.212 nan 4.420 nan 0.000 0.266 270 P C -1.078 176.206 177.300 -0.026 0.000 1.215 270 P CA 0.253 63.340 63.100 -0.022 0.000 0.763 270 P CB 0.573 32.263 31.700 -0.017 0.000 0.806 271 L N 1.423 122.626 121.223 -0.034 0.000 2.393 271 L HA 0.413 4.752 4.340 -0.001 0.000 0.260 271 L C 0.331 177.179 176.870 -0.035 0.000 1.002 271 L CA -1.029 53.788 54.840 -0.039 0.000 0.818 271 L CB 2.280 44.300 42.059 -0.065 0.000 1.369 271 L HN 0.312 nan 8.230 nan 0.000 0.412 272 Q N 2.067 121.853 119.800 -0.024 0.000 2.314 272 Q HA 0.302 4.642 4.340 -0.001 0.000 0.258 272 Q C -0.590 175.393 176.000 -0.028 0.000 0.954 272 Q CA -0.413 55.381 55.803 -0.015 0.000 0.890 272 Q CB 0.994 29.737 28.738 0.009 0.000 1.210 272 Q HN 0.491 nan 8.270 nan 0.000 0.410 273 R N 2.509 122.990 120.500 -0.032 0.000 2.679 273 R HA 0.024 4.363 4.340 -0.001 0.000 0.269 273 R C 0.523 176.810 176.300 -0.022 0.000 1.076 273 R CA -0.537 55.534 56.100 -0.049 0.000 1.160 273 R CB 0.447 30.713 30.300 -0.055 0.000 1.054 273 R HN 0.687 nan 8.270 nan 0.000 0.507 274 D N 1.085 121.462 120.400 -0.039 0.000 2.264 274 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 274 D C 0.602 176.916 176.300 0.024 0.000 0.966 274 D CA 1.310 55.314 54.000 0.007 0.000 0.864 274 D CB -0.011 40.762 40.800 -0.046 0.000 0.933 274 D HN 0.541 nan 8.370 nan 0.000 0.499 275 D N -0.384 120.012 120.400 -0.007 0.000 2.358 275 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 275 D C 0.292 176.593 176.300 0.001 0.000 1.123 275 D CA -0.077 53.922 54.000 -0.002 0.000 0.833 275 D CB -0.064 40.721 40.800 -0.025 0.000 0.946 275 D HN 0.114 nan 8.370 nan 0.000 0.505 276 E N -0.479 119.725 120.200 0.007 0.000 2.316 276 E HA 0.631 4.980 4.350 -0.001 0.000 0.258 276 E C -0.365 176.250 176.600 0.024 0.000 0.952 276 E CA -0.414 55.991 56.400 0.009 0.000 0.818 276 E CB 1.530 31.230 29.700 0.000 0.000 1.260 276 E HN 0.234 nan 8.360 nan 0.000 0.416 277 D N 0.000 120.413 120.400 0.021 0.000 6.856 277 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683