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 3l22_1_A DATA FIRST_RESID 36 DATA SEQUENCE DIFTSPTRIE ATLNGLYAAI KNTGTKSLXG GKSYLVFDNR GDDVINISNN DATA SEQUENCE LVTLFNTYNX NVGITDAENA DTWTYAYLAI NKVNTFLQSL EGAREVAGEN DATA SEQUENCE YDRYVQEAKF VRALAYYYLN NLYPTPYSVN PDAKSVPLRL TAEAGTENNN DATA SEQUENCE XPRSTVKQIY EHILSDLENI SALDTEVNTY TGVTHATQAA ANXLKXRVYX DATA SEQUENCE AXNEWDKAIT AGELVTGYSL PEDVTLIYKA PYFSQESIFS LPXADTNIPN DATA SEQUENCE TQQSLAEYYY DGKIXLIDTK SGIXSKPDYS LATDKRIIAF KGEKDLLXKF DATA SEQUENCE TDAKTKLQWV PIFRYAETLL DLAECYANKA GGEATAKSLL KQVRGRSVDA DATA SEQUENCE ATDPLNIDNL SGDALKEAIY NEKRLEFIGE GIRGIDIXRR GEHFIKVGEN DATA SEQUENCE ETINVGPSDE KYTWPIPQVE LLLNKDINK 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.374 176.300 0.124 0.000 2.045 36 D CA 0.000 54.103 54.000 0.171 0.000 0.868 36 D CB 0.000 40.849 40.800 0.081 0.000 0.688 37 I N 2.283 122.893 120.570 0.067 0.000 2.618 37 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 37 I C 0.054 176.301 176.117 0.216 0.000 1.146 37 I CA -0.122 61.190 61.300 0.020 0.000 1.425 37 I CB 0.395 38.403 38.000 0.013 0.000 1.383 37 I HN 0.007 nan 8.210 nan 0.000 0.562 38 F N 4.803 124.752 119.950 -0.003 0.000 2.626 38 F HA 0.099 4.626 4.527 -0.000 0.000 0.353 38 F C 1.732 177.538 175.800 0.011 0.000 1.230 38 F CA -0.846 57.152 58.000 -0.003 0.000 1.298 38 F CB -1.046 37.936 39.000 -0.031 0.000 1.670 38 F HN 0.510 nan 8.300 nan 0.000 0.633 39 T N -3.122 111.545 114.554 0.188 0.000 3.081 39 T HA 0.172 4.521 4.350 -0.001 0.000 0.250 39 T C 0.650 175.403 174.700 0.088 0.000 1.100 39 T CA 0.457 62.624 62.100 0.113 0.000 1.038 39 T CB -0.038 68.879 68.868 0.082 0.000 0.962 39 T HN 0.311 nan 8.240 nan 0.000 0.516 40 S N -0.397 115.350 115.700 0.077 0.000 2.570 40 S HA 0.556 5.025 4.470 -0.001 0.000 0.270 40 S C -2.862 171.746 174.600 0.014 0.000 1.149 40 S CA -1.264 56.965 58.200 0.049 0.000 0.837 40 S CB 1.703 64.929 63.200 0.042 0.000 1.124 40 S HN -0.165 nan 8.310 nan 0.000 0.465 41 P HA -0.082 nan 4.420 nan 0.000 0.217 41 P C 1.848 179.128 177.300 -0.033 0.000 1.150 41 P CA 2.309 65.425 63.100 0.028 0.000 0.832 41 P CB -0.371 31.391 31.700 0.103 0.000 0.787 42 T N -2.765 111.786 114.554 -0.004 0.000 2.867 42 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 42 T C 1.886 176.558 174.700 -0.046 0.000 1.057 42 T CA 0.871 62.965 62.100 -0.010 0.000 1.136 42 T CB -0.596 68.281 68.868 0.016 0.000 0.874 42 T HN 0.055 nan 8.240 nan 0.000 0.466 43 R N 0.422 120.893 120.500 -0.048 0.000 2.092 43 R HA 0.155 4.495 4.340 -0.001 0.000 0.231 43 R C 2.536 178.694 176.300 -0.237 0.000 1.119 43 R CA 1.448 57.519 56.100 -0.048 0.000 0.970 43 R CB -0.537 29.796 30.300 0.054 0.000 0.864 43 R HN 0.453 nan 8.270 nan 0.000 0.440 44 I N 0.910 121.196 120.570 -0.473 0.000 2.163 44 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 44 I C 2.040 177.871 176.117 -0.476 0.000 1.085 44 I CA 1.562 62.352 61.300 -0.850 0.000 1.347 44 I CB -0.279 37.224 38.000 -0.828 0.000 1.044 44 I HN 0.202 nan 8.210 nan 0.000 0.408 45 E N 0.809 120.787 120.200 -0.370 0.000 2.150 45 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 45 E C 2.337 178.871 176.600 -0.111 0.000 0.985 45 E CA 1.096 57.355 56.400 -0.236 0.000 0.814 45 E CB -0.169 29.477 29.700 -0.089 0.000 0.752 45 E HN 0.518 nan 8.360 nan 0.000 0.466 46 A N 0.880 123.655 122.820 -0.075 0.000 1.902 46 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 46 A C 2.354 179.928 177.584 -0.017 0.000 1.181 46 A CA 1.912 53.938 52.037 -0.018 0.000 0.623 46 A CB -0.823 18.183 19.000 0.009 0.000 0.818 46 A HN 0.181 nan 8.150 nan 0.000 0.443 47 T N -0.013 114.534 114.554 -0.012 0.000 2.821 47 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 47 T C 1.817 176.428 174.700 -0.149 0.000 1.046 47 T CA 1.319 63.450 62.100 0.051 0.000 1.139 47 T CB -0.328 68.735 68.868 0.324 0.000 0.871 47 T HN 0.309 nan 8.240 nan 0.000 0.454 48 L N 2.282 123.322 121.223 -0.305 0.000 2.017 48 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 48 L C 1.934 178.656 176.870 -0.247 0.000 1.073 48 L CA 1.718 56.221 54.840 -0.562 0.000 0.745 48 L CB -0.914 40.864 42.059 -0.467 0.000 0.894 48 L HN 0.106 nan 8.230 nan 0.000 0.432 49 N N 0.194 118.854 118.700 -0.066 0.000 2.205 49 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 49 N C 1.763 177.298 175.510 0.041 0.000 1.015 49 N CA 1.349 54.444 53.050 0.075 0.000 0.862 49 N CB -0.610 37.927 38.487 0.083 0.000 0.986 49 N HN 0.585 nan 8.380 nan 0.000 0.429 50 G N 1.258 110.042 108.800 -0.027 0.000 2.448 50 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 50 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 50 G C 1.702 176.560 174.900 -0.070 0.000 1.127 50 G CA 0.230 45.315 45.100 -0.025 0.000 0.766 50 G HN 0.232 nan 8.290 nan 0.000 0.552 51 L N -1.072 120.040 121.223 -0.184 0.000 2.056 51 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 51 L C 2.617 179.344 176.870 -0.239 0.000 1.078 51 L CA 0.949 55.623 54.840 -0.276 0.000 0.749 51 L CB -0.598 41.163 42.059 -0.497 0.000 0.901 51 L HN 0.146 nan 8.230 nan 0.000 0.433 52 Y N 0.222 120.463 120.300 -0.099 0.000 2.242 52 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 52 Y C 2.687 178.555 175.900 -0.054 0.000 1.137 52 Y CA 1.060 59.134 58.100 -0.043 0.000 1.181 52 Y CB -0.677 37.750 38.460 -0.054 0.000 0.989 52 Y HN 0.111 nan 8.280 nan 0.000 0.527 53 A N -0.003 122.863 122.820 0.077 0.000 1.930 53 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 53 A C 2.422 180.006 177.584 0.000 0.000 1.175 53 A CA 1.604 53.651 52.037 0.017 0.000 0.627 53 A CB -1.140 17.865 19.000 0.008 0.000 0.815 53 A HN 0.380 nan 8.150 nan 0.000 0.443 54 A N 0.515 123.332 122.820 -0.005 0.000 2.015 54 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 54 A C 1.992 179.580 177.584 0.007 0.000 1.163 54 A CA 1.387 53.428 52.037 0.006 0.000 0.646 54 A CB -0.777 18.216 19.000 -0.010 0.000 0.806 54 A HN 0.958 nan 8.150 nan 0.000 0.448 55 I N -3.820 116.747 120.570 -0.005 0.000 3.578 55 I HA 0.118 4.288 4.170 -0.001 0.000 0.295 55 I C 1.767 177.879 176.117 -0.007 0.000 1.280 55 I CA 1.177 62.480 61.300 0.005 0.000 1.347 55 I CB 0.016 38.036 38.000 0.032 0.000 1.051 55 I HN 0.208 nan 8.210 nan 0.000 0.460 56 K N 2.286 122.669 120.400 -0.029 0.000 2.107 56 K HA 0.097 4.417 4.320 -0.001 0.000 0.211 56 K C 0.166 176.705 176.600 -0.101 0.000 1.024 56 K CA 0.914 57.153 56.287 -0.080 0.000 0.953 56 K CB 0.303 32.745 32.500 -0.097 0.000 0.831 56 K HN 0.591 nan 8.250 nan 0.000 0.454 57 N N -0.409 118.232 118.700 -0.097 0.000 3.127 57 N HA 0.023 4.762 4.740 -0.001 0.000 0.239 57 N C -1.099 174.343 175.510 -0.115 0.000 1.407 57 N CA -0.484 52.486 53.050 -0.133 0.000 0.891 57 N CB 1.685 40.090 38.487 -0.137 0.000 1.447 57 N HN 0.229 nan 8.380 nan 0.000 0.507 58 T N -3.922 110.533 114.554 -0.164 0.000 2.892 58 T HA 0.499 4.848 4.350 -0.001 0.000 0.280 58 T C 1.471 176.119 174.700 -0.088 0.000 1.004 58 T CA 0.021 62.061 62.100 -0.100 0.000 0.950 58 T CB 0.701 69.515 68.868 -0.089 0.000 1.309 58 T HN 0.610 nan 8.240 nan 0.000 0.592 59 G N -0.153 108.618 108.800 -0.048 0.000 2.448 59 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.219 59 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.219 59 G C 1.317 176.190 174.900 -0.045 0.000 1.127 59 G CA 1.381 46.459 45.100 -0.036 0.000 0.766 59 G HN 1.025 nan 8.290 nan 0.000 0.552 60 T N -4.331 110.185 114.554 -0.063 0.000 2.958 60 T HA 0.387 4.737 4.350 -0.001 0.000 0.256 60 T C 0.661 175.296 174.700 -0.109 0.000 0.983 60 T CA -0.177 61.888 62.100 -0.059 0.000 0.924 60 T CB 0.897 69.754 68.868 -0.018 0.000 1.136 60 T HN -0.033 nan 8.240 nan 0.000 0.506 61 K N 1.895 122.159 120.400 -0.227 0.000 2.444 61 K HA 0.719 5.039 4.320 -0.001 0.000 0.252 61 K C -0.907 175.476 176.600 -0.361 0.000 0.993 61 K CA -0.479 55.601 56.287 -0.346 0.000 0.847 61 K CB 2.268 34.352 32.500 -0.694 0.000 1.340 61 K HN 0.347 nan 8.250 nan 0.000 0.446 62 S N 0.218 115.744 115.700 -0.289 0.000 2.570 62 S HA 0.747 5.217 4.470 -0.001 0.000 0.286 62 S C -0.886 173.617 174.600 -0.162 0.000 1.099 62 S CA -0.776 57.298 58.200 -0.210 0.000 0.913 62 S CB 1.732 64.846 63.200 -0.144 0.000 1.085 62 S HN 0.419 nan 8.310 nan 0.000 0.480 66 G N 0.492 109.178 108.800 -0.189 0.000 3.508 66 G HA2 0.303 4.263 3.960 -0.001 0.000 0.172 66 G HA3 0.303 4.263 3.960 -0.001 0.000 0.172 66 G C 0.725 175.520 174.900 -0.174 0.000 1.231 66 G CA 0.484 45.475 45.100 -0.180 0.000 1.218 66 G HN 0.083 nan 8.290 nan 0.000 0.709 67 K N 0.603 120.897 120.400 -0.176 0.000 2.097 67 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 67 K C 2.596 179.119 176.600 -0.127 0.000 1.049 67 K CA 1.643 57.808 56.287 -0.204 0.000 0.933 67 K CB -0.146 32.287 32.500 -0.113 0.000 0.717 67 K HN 0.211 nan 8.250 nan 0.000 0.442 68 S N 0.047 115.702 115.700 -0.074 0.000 2.453 68 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 68 S C 1.499 176.055 174.600 -0.075 0.000 1.005 68 S CA 0.568 58.717 58.200 -0.085 0.000 0.949 68 S CB -0.182 62.999 63.200 -0.032 0.000 0.774 68 S HN 0.343 nan 8.310 nan 0.000 0.510 69 Y N 2.059 122.267 120.300 -0.154 0.000 2.243 69 Y HA 0.086 4.636 4.550 -0.001 0.000 0.293 69 Y C 1.779 177.657 175.900 -0.036 0.000 1.124 69 Y CA 0.998 59.061 58.100 -0.062 0.000 1.159 69 Y CB -0.291 38.098 38.460 -0.119 0.000 1.008 69 Y HN 0.094 nan 8.280 nan 0.000 0.527 70 L N -0.968 120.283 121.223 0.046 0.000 2.127 70 L HA -0.260 4.079 4.340 -0.001 0.000 0.211 70 L C 2.336 179.137 176.870 -0.115 0.000 1.089 70 L CA 0.969 55.764 54.840 -0.075 0.000 0.757 70 L CB -0.728 41.127 42.059 -0.339 0.000 0.899 70 L HN 0.127 nan 8.230 nan 0.000 0.434 71 V N -0.405 119.382 119.914 -0.210 0.000 2.324 71 V HA -0.329 3.791 4.120 -0.001 0.000 0.250 71 V C 2.200 178.035 176.094 -0.432 0.000 1.060 71 V CA 2.116 64.214 62.300 -0.337 0.000 1.042 71 V CB -0.592 30.907 31.823 -0.540 0.000 0.650 71 V HN 0.284 nan 8.190 nan 0.000 0.450 72 F N -0.053 119.810 119.950 -0.145 0.000 2.325 72 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 72 F C 2.281 178.053 175.800 -0.048 0.000 1.090 72 F CA 1.215 59.137 58.000 -0.129 0.000 1.392 72 F CB -0.528 38.377 39.000 -0.159 0.000 1.053 72 F HN 0.235 nan 8.300 nan 0.000 0.521 73 D N -0.260 120.198 120.400 0.096 0.000 2.137 73 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 73 D C 1.845 178.248 176.300 0.173 0.000 0.970 73 D CA 0.761 54.851 54.000 0.150 0.000 0.837 73 D CB -0.380 40.537 40.800 0.195 0.000 0.981 73 D HN 0.309 nan 8.370 nan 0.000 0.475 74 N N 1.141 119.919 118.700 0.129 0.000 2.166 74 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 74 N C 1.818 177.416 175.510 0.147 0.000 1.019 74 N CA 0.592 53.765 53.050 0.205 0.000 0.856 74 N CB 0.049 38.627 38.487 0.152 0.000 0.993 74 N HN 0.212 nan 8.380 nan 0.000 0.426 75 R N 0.556 121.058 120.500 0.004 0.000 2.148 75 R HA -0.003 4.337 4.340 -0.001 0.000 0.227 75 R C 1.538 177.880 176.300 0.071 0.000 1.103 75 R CA 0.568 56.594 56.100 -0.123 0.000 0.983 75 R CB -0.239 29.917 30.300 -0.239 0.000 0.874 75 R HN 0.102 nan 8.270 nan 0.000 0.451 76 G N 0.945 109.864 108.800 0.199 0.000 2.525 76 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.276 76 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.276 76 G C -0.044 175.000 174.900 0.239 0.000 1.388 76 G CA 0.038 45.290 45.100 0.254 0.000 1.050 76 G HN 0.322 nan 8.290 nan 0.000 0.520 77 D N -2.548 117.980 120.400 0.214 0.000 2.540 77 D HA 0.132 4.772 4.640 -0.001 0.000 0.229 77 D C 0.153 176.567 176.300 0.189 0.000 1.250 77 D CA -0.118 54.002 54.000 0.201 0.000 0.817 77 D CB 0.670 41.559 40.800 0.148 0.000 1.060 77 D HN 0.175 nan 8.370 nan 0.000 0.508 78 D N 0.158 120.673 120.400 0.191 0.000 2.423 78 D HA 0.084 4.723 4.640 -0.001 0.000 0.212 78 D C 0.908 177.312 176.300 0.174 0.000 1.060 78 D CA 0.413 54.511 54.000 0.163 0.000 0.872 78 D CB 1.899 42.786 40.800 0.144 0.000 1.012 78 D HN 0.275 nan 8.370 nan 0.000 0.503 79 V N -1.148 118.891 119.914 0.208 0.000 3.019 79 V HA 0.591 4.710 4.120 -0.001 0.000 0.317 79 V C -0.344 175.835 176.094 0.140 0.000 1.094 79 V CA -0.957 61.455 62.300 0.188 0.000 1.000 79 V CB 2.727 34.700 31.823 0.249 0.000 1.060 79 V HN -0.201 nan 8.190 nan 0.000 0.443 80 I N 2.117 122.672 120.570 -0.026 0.000 2.569 80 I HA 0.478 4.647 4.170 -0.001 0.000 0.296 80 I C -0.773 175.075 176.117 -0.448 0.000 1.028 80 I CA -0.388 60.683 61.300 -0.383 0.000 1.082 80 I CB 1.969 39.854 38.000 -0.191 0.000 1.264 80 I HN 0.806 nan 8.210 nan 0.000 0.429 81 N N 5.448 123.633 118.700 -0.859 0.000 2.457 81 N HA 0.292 5.032 4.740 -0.001 0.000 0.250 81 N C -0.039 175.415 175.510 -0.093 0.000 0.982 81 N CA -0.392 52.468 53.050 -0.317 0.000 0.941 81 N CB 1.203 39.619 38.487 -0.120 0.000 1.120 81 N HN 0.554 nan 8.380 nan 0.000 0.505 82 I N 1.298 121.844 120.570 -0.041 0.000 3.914 82 I HA 0.227 4.396 4.170 -0.001 0.000 0.333 82 I C 1.442 177.488 176.117 -0.118 0.000 1.449 82 I CA -0.200 61.095 61.300 -0.008 0.000 1.135 82 I CB -0.372 37.609 38.000 -0.032 0.000 1.073 82 I HN 0.358 nan 8.210 nan 0.000 0.401 83 S N 0.845 116.450 115.700 -0.158 0.000 2.453 83 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 83 S C 1.006 175.303 174.600 -0.506 0.000 1.005 83 S CA 0.769 58.808 58.200 -0.267 0.000 0.949 83 S CB -1.186 61.898 63.200 -0.194 0.000 0.774 83 S HN 0.674 nan 8.310 nan 0.000 0.510 84 N N 1.425 119.430 118.700 -1.159 0.000 2.693 84 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 84 N C -0.705 174.309 175.510 -0.826 0.000 1.119 84 N CA 0.729 52.825 53.050 -1.591 0.000 0.717 84 N CB -1.390 36.665 38.487 -0.720 0.000 1.071 84 N HN 0.560 nan 8.380 nan 0.000 0.555 85 N N 0.521 118.898 118.700 -0.538 0.000 2.461 85 N HA 0.301 5.041 4.740 -0.001 0.000 0.284 85 N C 0.511 176.023 175.510 0.003 0.000 1.049 85 N CA -0.658 52.280 53.050 -0.187 0.000 0.889 85 N CB 1.207 39.597 38.487 -0.162 0.000 1.365 85 N HN 0.043 nan 8.380 nan 0.000 0.499 86 L N 2.145 123.399 121.223 0.052 0.000 2.191 86 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 86 L C 1.713 178.618 176.870 0.058 0.000 1.103 86 L CA 0.816 55.711 54.840 0.091 0.000 0.769 86 L CB -0.195 41.896 42.059 0.054 0.000 0.908 86 L HN 0.413 nan 8.230 nan 0.000 0.438 87 V N -0.497 119.433 119.914 0.027 0.000 2.594 87 V HA -0.186 3.934 4.120 -0.001 0.000 0.253 87 V C 1.742 177.875 176.094 0.065 0.000 1.069 87 V CA 2.077 64.394 62.300 0.029 0.000 1.082 87 V CB -0.893 30.930 31.823 0.001 0.000 0.680 87 V HN 0.638 nan 8.190 nan 0.000 0.469 88 T N -2.556 112.033 114.554 0.057 0.000 3.256 88 T HA 0.531 4.881 4.350 -0.001 0.000 0.249 88 T C 0.408 175.250 174.700 0.237 0.000 0.975 88 T CA -0.349 61.813 62.100 0.104 0.000 1.011 88 T CB 0.005 68.764 68.868 -0.181 0.000 1.127 88 T HN 0.203 nan 8.240 nan 0.000 0.543 89 L N -1.425 119.931 121.223 0.221 0.000 4.759 89 L HA -0.227 4.113 4.340 -0.001 0.000 0.419 89 L C 1.215 178.229 176.870 0.241 0.000 1.093 89 L CA 0.209 55.173 54.840 0.206 0.000 1.037 89 L CB -2.384 39.805 42.059 0.217 0.000 2.095 89 L HN 0.421 nan 8.230 nan 0.000 0.739 90 F N 1.516 121.506 119.950 0.067 0.000 2.126 90 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 90 F C 2.147 177.998 175.800 0.085 0.000 1.096 90 F CA 2.507 60.555 58.000 0.080 0.000 1.255 90 F CB -0.092 38.930 39.000 0.038 0.000 0.997 90 F HN 0.206 nan 8.300 nan 0.000 0.479 91 N N -0.482 118.261 118.700 0.072 0.000 2.309 91 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 91 N C 1.792 177.242 175.510 -0.100 0.000 1.018 91 N CA 1.634 54.638 53.050 -0.077 0.000 0.876 91 N CB -0.589 37.853 38.487 -0.074 0.000 0.972 91 N HN 0.273 nan 8.380 nan 0.000 0.434 92 T N -0.185 114.359 114.554 -0.017 0.000 2.737 92 T HA -0.145 4.205 4.350 -0.001 0.000 0.265 92 T C 1.673 176.360 174.700 -0.023 0.000 1.038 92 T CA 0.897 63.021 62.100 0.039 0.000 1.144 92 T CB -0.443 68.508 68.868 0.139 0.000 0.866 92 T HN 0.286 nan 8.240 nan 0.000 0.434 93 Y N 2.553 122.794 120.300 -0.098 0.000 2.165 93 Y HA -0.051 4.499 4.550 -0.001 0.000 0.286 93 Y C 1.116 176.900 175.900 -0.193 0.000 1.155 93 Y CA 0.713 58.741 58.100 -0.120 0.000 1.164 93 Y CB -0.335 38.073 38.460 -0.085 0.000 0.978 93 Y HN 0.084 nan 8.280 nan 0.000 0.513 97 V N 0.813 120.591 119.914 -0.226 0.000 2.508 97 V HA 0.704 4.823 4.120 -0.001 0.000 0.281 97 V C 1.327 177.228 176.094 -0.320 0.000 1.041 97 V CA 0.423 62.484 62.300 -0.398 0.000 1.016 97 V CB 0.918 32.200 31.823 -0.901 0.000 0.984 97 V HN 0.295 nan 8.190 nan 0.000 0.478 98 G N 3.240 111.878 108.800 -0.270 0.000 2.887 98 G HA2 0.511 4.471 3.960 -0.001 0.000 0.277 98 G HA3 0.511 4.471 3.960 -0.001 0.000 0.277 98 G C 0.805 175.590 174.900 -0.191 0.000 1.346 98 G CA -0.477 44.513 45.100 -0.183 0.000 1.058 98 G HN 0.821 nan 8.290 nan 0.000 0.535 99 I N -2.124 118.366 120.570 -0.134 0.000 2.756 99 I HA 0.040 4.210 4.170 -0.001 0.000 0.262 99 I C 1.722 177.760 176.117 -0.132 0.000 1.225 99 I CA 1.753 62.975 61.300 -0.130 0.000 1.472 99 I CB -0.199 37.734 38.000 -0.111 0.000 1.094 99 I HN 0.377 nan 8.210 nan 0.000 0.454 100 T N -3.351 111.130 114.554 -0.123 0.000 3.044 100 T HA 0.235 4.584 4.350 -0.001 0.000 0.260 100 T C 0.160 174.796 174.700 -0.106 0.000 1.019 100 T CA -0.436 61.604 62.100 -0.100 0.000 0.921 100 T CB -0.630 68.193 68.868 -0.074 0.000 1.053 100 T HN 0.241 nan 8.240 nan 0.000 0.533 101 D N 1.804 122.110 120.400 -0.157 0.000 2.455 101 D HA 0.488 5.127 4.640 -0.001 0.000 0.241 101 D C 1.461 177.680 176.300 -0.136 0.000 1.138 101 D CA 0.520 54.420 54.000 -0.168 0.000 0.877 101 D CB 0.951 41.585 40.800 -0.277 0.000 1.187 101 D HN 0.267 nan 8.370 nan 0.000 0.451 102 A N 3.567 126.341 122.820 -0.076 0.000 1.917 102 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 102 A C 1.950 179.527 177.584 -0.011 0.000 1.182 102 A CA 1.529 53.553 52.037 -0.022 0.000 0.633 102 A CB -0.529 18.473 19.000 0.004 0.000 0.819 102 A HN 0.783 nan 8.150 nan 0.000 0.448 103 E N -0.076 120.086 120.200 -0.063 0.000 2.204 103 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 103 E C 1.603 178.196 176.600 -0.012 0.000 0.989 103 E CA 1.383 57.776 56.400 -0.012 0.000 0.824 103 E CB -0.573 29.130 29.700 0.005 0.000 0.756 103 E HN 0.562 nan 8.360 nan 0.000 0.477 104 N N 1.863 120.400 118.700 -0.272 0.000 2.109 104 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 104 N C 1.928 177.552 175.510 0.191 0.000 1.034 104 N CA 2.160 55.119 53.050 -0.152 0.000 0.846 104 N CB -0.388 37.844 38.487 -0.424 0.000 1.010 104 N HN 0.224 nan 8.380 nan 0.000 0.425 105 A N 0.618 123.490 122.820 0.086 0.000 1.908 105 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 105 A C 1.847 179.584 177.584 0.255 0.000 1.181 105 A CA 1.917 54.037 52.037 0.139 0.000 0.627 105 A CB -0.664 18.370 19.000 0.057 0.000 0.818 105 A HN 0.352 nan 8.150 nan 0.000 0.445 106 D N -0.723 119.826 120.400 0.248 0.000 2.117 106 D HA -0.069 4.571 4.640 -0.001 0.000 0.198 106 D C 2.061 178.604 176.300 0.404 0.000 0.982 106 D CA 1.790 56.000 54.000 0.351 0.000 0.828 106 D CB -0.831 40.112 40.800 0.238 0.000 0.967 106 D HN 0.382 nan 8.370 nan 0.000 0.464 107 T N 0.599 115.378 114.554 0.374 0.000 2.684 107 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 107 T C 1.614 176.544 174.700 0.383 0.000 1.036 107 T CA 0.879 63.204 62.100 0.376 0.000 1.148 107 T CB -0.268 68.890 68.868 0.483 0.000 0.863 107 T HN 0.322 nan 8.240 nan 0.000 0.436 108 W N 1.797 123.271 121.300 0.290 0.000 2.332 108 W HA -0.212 4.447 4.660 -0.001 0.000 0.321 108 W C 2.269 178.896 176.519 0.181 0.000 1.219 108 W CA 1.812 59.299 57.345 0.236 0.000 1.277 108 W CB -0.879 28.687 29.460 0.177 0.000 1.161 108 W HN 0.233 nan 8.180 nan 0.000 0.476 109 T N 0.302 115.061 114.554 0.342 0.000 2.684 109 T HA -0.280 4.070 4.350 -0.001 0.000 0.267 109 T C 1.481 176.054 174.700 -0.213 0.000 1.036 109 T CA 2.214 64.335 62.100 0.036 0.000 1.148 109 T CB -0.859 67.943 68.868 -0.109 0.000 0.863 109 T HN 0.157 nan 8.240 nan 0.000 0.436 110 Y N 0.916 121.261 120.300 0.076 0.000 2.337 110 Y HA 0.261 4.811 4.550 -0.000 0.000 0.293 110 Y C 2.621 178.482 175.900 -0.065 0.000 1.123 110 Y CA 0.281 58.388 58.100 0.011 0.000 1.201 110 Y CB -0.554 37.915 38.460 0.016 0.000 1.011 110 Y HN 0.179 nan 8.280 nan 0.000 0.545 111 A N -0.361 122.442 122.820 -0.028 0.000 1.877 111 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 111 A C 1.769 179.093 177.584 -0.433 0.000 1.186 111 A CA 1.739 53.624 52.037 -0.253 0.000 0.620 111 A CB -1.207 17.571 19.000 -0.369 0.000 0.822 111 A HN 0.500 nan 8.150 nan 0.000 0.443 112 Y N -0.203 119.891 120.300 -0.344 0.000 2.293 112 Y HA -0.043 4.507 4.550 -0.001 0.000 0.291 112 Y C 2.189 177.955 175.900 -0.223 0.000 1.137 112 Y CA 1.110 58.999 58.100 -0.352 0.000 1.202 112 Y CB -0.355 37.861 38.460 -0.407 0.000 0.990 112 Y HN 0.187 nan 8.280 nan 0.000 0.537 113 L N -0.995 120.184 121.223 -0.072 0.000 2.012 113 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 113 L C 2.675 179.512 176.870 -0.055 0.000 1.073 113 L CA 1.275 56.075 54.840 -0.068 0.000 0.748 113 L CB -0.832 41.167 42.059 -0.101 0.000 0.891 113 L HN 0.235 nan 8.230 nan 0.000 0.431 114 A N 0.165 122.941 122.820 -0.073 0.000 1.908 114 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 114 A C 2.181 179.689 177.584 -0.126 0.000 1.181 114 A CA 1.819 53.801 52.037 -0.091 0.000 0.627 114 A CB -0.766 18.173 19.000 -0.103 0.000 0.818 114 A HN 0.380 nan 8.150 nan 0.000 0.445 115 I N -0.369 120.083 120.570 -0.196 0.000 2.226 115 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 115 I C 2.414 178.500 176.117 -0.051 0.000 1.100 115 I CA 1.752 62.942 61.300 -0.183 0.000 1.374 115 I CB -0.365 37.412 38.000 -0.371 0.000 1.057 115 I HN 0.435 nan 8.210 nan 0.000 0.413 116 N N 0.965 119.651 118.700 -0.024 0.000 2.188 116 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 116 N C 1.724 177.246 175.510 0.020 0.000 1.018 116 N CA 1.357 54.415 53.050 0.013 0.000 0.858 116 N CB 0.026 38.522 38.487 0.014 0.000 0.989 116 N HN 0.175 nan 8.380 nan 0.000 0.426 117 K N -0.429 119.975 120.400 0.005 0.000 2.063 117 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 117 K C 1.827 178.462 176.600 0.058 0.000 1.048 117 K CA 1.201 57.504 56.287 0.026 0.000 0.928 117 K CB -0.145 32.353 32.500 -0.004 0.000 0.713 117 K HN 0.031 nan 8.250 nan 0.000 0.442 118 V N 2.173 122.097 119.914 0.017 0.000 2.307 118 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 118 V C 1.740 177.917 176.094 0.139 0.000 1.045 118 V CA 1.741 64.075 62.300 0.057 0.000 1.024 118 V CB -0.559 31.261 31.823 -0.006 0.000 0.651 118 V HN 0.337 nan 8.190 nan 0.000 0.449 119 N N 0.325 119.080 118.700 0.092 0.000 2.104 119 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 119 N C 1.897 177.459 175.510 0.087 0.000 1.024 119 N CA 2.097 55.199 53.050 0.087 0.000 0.853 119 N CB -0.816 37.708 38.487 0.061 0.000 1.008 119 N HN 0.480 nan 8.380 nan 0.000 0.424 120 T N 0.877 115.481 114.554 0.084 0.000 2.737 120 T HA -0.081 4.268 4.350 -0.001 0.000 0.265 120 T C 1.675 176.433 174.700 0.096 0.000 1.038 120 T CA 0.675 62.811 62.100 0.061 0.000 1.144 120 T CB -0.530 68.365 68.868 0.046 0.000 0.866 120 T HN 0.212 nan 8.240 nan 0.000 0.434 121 F N 1.997 121.971 119.950 0.040 0.000 2.065 121 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 121 F C 1.925 177.801 175.800 0.126 0.000 1.112 121 F CA 1.297 59.374 58.000 0.128 0.000 1.212 121 F CB -0.531 38.529 39.000 0.101 0.000 0.975 121 F HN 0.035 nan 8.300 nan 0.000 0.476 122 L N -0.076 121.242 121.223 0.158 0.000 2.083 122 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 122 L C 2.618 179.475 176.870 -0.021 0.000 1.083 122 L CA 1.847 56.705 54.840 0.031 0.000 0.752 122 L CB -0.872 41.255 42.059 0.115 0.000 0.899 122 L HN 0.329 nan 8.230 nan 0.000 0.433 123 Q N -0.349 119.446 119.800 -0.009 0.000 2.083 123 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 123 Q C 2.296 178.248 176.000 -0.080 0.000 0.969 123 Q CA 1.782 57.569 55.803 -0.026 0.000 0.838 123 Q CB 0.128 28.852 28.738 -0.022 0.000 0.900 123 Q HN 0.395 nan 8.270 nan 0.000 0.436 124 S N 0.866 116.461 115.700 -0.174 0.000 2.368 124 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 124 S C 1.731 176.236 174.600 -0.158 0.000 1.030 124 S CA 0.992 58.986 58.200 -0.343 0.000 0.999 124 S CB -0.310 62.381 63.200 -0.848 0.000 0.844 124 S HN 0.373 nan 8.310 nan 0.000 0.459 125 L N 2.147 123.333 121.223 -0.062 0.000 2.131 125 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 125 L C 1.983 178.973 176.870 0.200 0.000 1.092 125 L CA 1.670 56.538 54.840 0.046 0.000 0.759 125 L CB -0.671 41.173 42.059 -0.358 0.000 0.903 125 L HN 0.255 nan 8.230 nan 0.000 0.435 126 E N -0.827 119.457 120.200 0.139 0.000 2.153 126 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 126 E C 1.775 178.442 176.600 0.112 0.000 0.988 126 E CA 0.919 57.429 56.400 0.184 0.000 0.811 126 E CB -0.341 29.422 29.700 0.104 0.000 0.746 126 E HN 0.639 nan 8.360 nan 0.000 0.466 127 G N -0.401 108.439 108.800 0.067 0.000 3.088 127 G HA2 0.192 4.152 3.960 -0.001 0.000 0.212 127 G HA3 0.192 4.152 3.960 -0.001 0.000 0.212 127 G C 0.650 175.596 174.900 0.077 0.000 1.173 127 G CA 0.368 45.492 45.100 0.040 0.000 0.779 127 G HN 0.200 nan 8.290 nan 0.000 0.540 128 A N -0.121 122.789 122.820 0.150 0.000 2.610 128 A HA 0.467 4.787 4.320 -0.001 0.000 0.290 128 A C 1.482 179.188 177.584 0.204 0.000 1.001 128 A CA -0.285 51.863 52.037 0.185 0.000 1.004 128 A CB -0.069 19.106 19.000 0.291 0.000 1.220 128 A HN 0.216 nan 8.150 nan 0.000 0.507 129 R N 0.524 121.102 120.500 0.131 0.000 2.091 129 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 129 R C 1.538 177.866 176.300 0.046 0.000 1.136 129 R CA 2.187 58.301 56.100 0.023 0.000 0.959 129 R CB -0.017 30.148 30.300 -0.224 0.000 0.856 129 R HN 0.697 nan 8.270 nan 0.000 0.437 130 E N -0.500 119.724 120.200 0.039 0.000 2.072 130 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 130 E C 2.017 178.662 176.600 0.076 0.000 0.982 130 E CA 1.246 57.671 56.400 0.041 0.000 0.803 130 E CB 0.090 29.808 29.700 0.029 0.000 0.755 130 E HN 0.151 nan 8.360 nan 0.000 0.453 131 V N 1.643 121.616 119.914 0.099 0.000 2.332 131 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 131 V C 2.362 178.545 176.094 0.148 0.000 1.055 131 V CA 1.967 64.334 62.300 0.110 0.000 1.038 131 V CB -0.685 31.206 31.823 0.114 0.000 0.651 131 V HN 0.313 nan 8.190 nan 0.000 0.450 132 A N -1.022 121.926 122.820 0.213 0.000 2.015 132 A HA 0.225 4.545 4.320 -0.001 0.000 0.219 132 A C 1.915 179.616 177.584 0.196 0.000 1.163 132 A CA 1.644 53.867 52.037 0.310 0.000 0.646 132 A CB -0.936 18.344 19.000 0.466 0.000 0.806 132 A HN 1.037 nan 8.150 nan 0.000 0.448 133 G N -0.436 108.445 108.800 0.134 0.000 2.596 133 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.295 133 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.295 133 G C 0.561 175.494 174.900 0.055 0.000 1.240 133 G CA 0.575 45.718 45.100 0.072 0.000 0.985 133 G HN 0.507 nan 8.290 nan 0.000 0.555 134 E N 1.323 121.535 120.200 0.019 0.000 2.418 134 E HA -0.022 4.328 4.350 -0.001 0.000 0.197 134 E C 1.710 178.282 176.600 -0.046 0.000 1.026 134 E CA 0.630 57.029 56.400 -0.002 0.000 0.862 134 E CB -0.082 29.613 29.700 -0.007 0.000 0.799 134 E HN 0.403 nan 8.360 nan 0.000 0.518 135 N N 0.082 118.710 118.700 -0.121 0.000 2.336 135 N HA -0.065 4.675 4.740 -0.001 0.000 0.189 135 N C 1.089 176.287 175.510 -0.521 0.000 1.113 135 N CA 0.129 52.946 53.050 -0.389 0.000 0.858 135 N CB 0.011 38.131 38.487 -0.612 0.000 0.970 135 N HN 0.255 nan 8.380 nan 0.000 0.471 136 Y N 2.583 122.740 120.300 -0.238 0.000 2.030 136 Y HA -0.314 4.236 4.550 -0.001 0.000 0.272 136 Y C 1.658 177.535 175.900 -0.038 0.000 1.185 136 Y CA 2.000 60.065 58.100 -0.058 0.000 1.120 136 Y CB -0.081 38.385 38.460 0.009 0.000 0.955 136 Y HN 0.000 nan 8.280 nan 0.000 0.495 137 D N -0.473 119.978 120.400 0.084 0.000 2.144 137 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 137 D C 2.287 178.566 176.300 -0.034 0.000 0.984 137 D CA 1.411 55.440 54.000 0.048 0.000 0.834 137 D CB -0.451 40.400 40.800 0.085 0.000 0.955 137 D HN 0.400 nan 8.370 nan 0.000 0.465 138 R N -0.249 120.194 120.500 -0.095 0.000 2.091 138 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 138 R C 2.144 178.463 176.300 0.032 0.000 1.136 138 R CA 1.184 57.244 56.100 -0.066 0.000 0.959 138 R CB -0.234 29.993 30.300 -0.123 0.000 0.856 138 R HN 0.154 nan 8.270 nan 0.000 0.437 139 Y N 0.052 120.357 120.300 0.008 0.000 2.181 139 Y HA -0.168 4.382 4.550 -0.001 0.000 0.288 139 Y C 2.381 178.336 175.900 0.091 0.000 1.146 139 Y CA 0.731 58.868 58.100 0.062 0.000 1.164 139 Y CB -0.876 37.633 38.460 0.081 0.000 0.982 139 Y HN -0.111 nan 8.280 nan 0.000 0.515 140 V N 0.087 120.057 119.914 0.093 0.000 2.295 140 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 140 V C 2.187 178.333 176.094 0.087 0.000 1.049 140 V CA 2.135 64.467 62.300 0.053 0.000 1.024 140 V CB -0.714 31.063 31.823 -0.078 0.000 0.648 140 V HN 0.412 nan 8.190 nan 0.000 0.447 141 Q N -0.685 119.152 119.800 0.062 0.000 2.172 141 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 141 Q C 2.287 178.332 176.000 0.074 0.000 0.964 141 Q CA 1.345 57.183 55.803 0.058 0.000 0.855 141 Q CB -0.104 28.655 28.738 0.037 0.000 0.918 141 Q HN 0.691 nan 8.270 nan 0.000 0.444 142 E N 0.557 120.801 120.200 0.073 0.000 2.072 142 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 142 E C 1.992 178.584 176.600 -0.014 0.000 0.985 142 E CA 0.935 57.367 56.400 0.054 0.000 0.801 142 E CB -0.083 29.662 29.700 0.076 0.000 0.750 142 E HN 0.334 nan 8.360 nan 0.000 0.452 143 A N 1.716 124.515 122.820 -0.035 0.000 1.902 143 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 143 A C 1.957 179.527 177.584 -0.022 0.000 1.181 143 A CA 1.379 53.349 52.037 -0.112 0.000 0.623 143 A CB -0.281 18.736 19.000 0.029 0.000 0.818 143 A HN 0.044 nan 8.150 nan 0.000 0.443 144 K N -1.496 118.935 120.400 0.051 0.000 2.097 144 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 144 K C 1.759 178.374 176.600 0.025 0.000 1.049 144 K CA 1.551 57.869 56.287 0.052 0.000 0.933 144 K CB -0.364 32.170 32.500 0.057 0.000 0.717 144 K HN 0.541 nan 8.250 nan 0.000 0.442 145 F N 1.614 121.509 119.950 -0.092 0.000 2.095 145 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 145 F C 1.916 177.631 175.800 -0.141 0.000 1.104 145 F CA 1.244 59.169 58.000 -0.124 0.000 1.232 145 F CB -0.291 38.618 39.000 -0.153 0.000 0.987 145 F HN -0.282 nan 8.300 nan 0.000 0.475 146 V N 1.059 120.886 119.914 -0.144 0.000 2.343 146 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 146 V C 2.587 178.542 176.094 -0.231 0.000 1.051 146 V CA 2.340 64.492 62.300 -0.247 0.000 1.036 146 V CB -0.864 30.773 31.823 -0.310 0.000 0.654 146 V HN 0.358 nan 8.190 nan 0.000 0.451 147 R N 0.167 120.583 120.500 -0.140 0.000 2.081 147 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 147 R C 2.291 178.593 176.300 0.004 0.000 1.131 147 R CA 1.579 57.647 56.100 -0.053 0.000 0.960 147 R CB -0.438 29.909 30.300 0.078 0.000 0.856 147 R HN 0.486 nan 8.270 nan 0.000 0.436 148 A N 0.946 123.722 122.820 -0.075 0.000 1.902 148 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 148 A C 2.009 179.492 177.584 -0.167 0.000 1.181 148 A CA 1.166 53.150 52.037 -0.089 0.000 0.623 148 A CB -0.596 18.279 19.000 -0.208 0.000 0.818 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 L N -0.294 120.692 121.223 -0.396 0.000 2.046 149 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 149 L C 2.735 179.563 176.870 -0.071 0.000 1.077 149 L CA 2.045 56.682 54.840 -0.338 0.000 0.747 149 L CB -0.818 40.956 42.059 -0.475 0.000 0.896 149 L HN 0.367 nan 8.230 nan 0.000 0.432 150 A N -1.509 121.249 122.820 -0.103 0.000 1.877 150 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 150 A C 2.160 179.628 177.584 -0.193 0.000 1.186 150 A CA 1.877 53.833 52.037 -0.136 0.000 0.620 150 A CB -1.121 17.685 19.000 -0.323 0.000 0.822 150 A HN 0.495 nan 8.150 nan 0.000 0.443 151 Y N -1.708 118.519 120.300 -0.123 0.000 2.224 151 Y HA -0.229 4.320 4.550 -0.001 0.000 0.289 151 Y C 2.300 178.149 175.900 -0.084 0.000 1.146 151 Y CA 1.457 59.480 58.100 -0.128 0.000 1.182 151 Y CB -0.853 37.557 38.460 -0.084 0.000 0.983 151 Y HN 0.562 nan 8.280 nan 0.000 0.524 152 Y N -0.889 119.376 120.300 -0.059 0.000 2.145 152 Y HA -0.345 4.205 4.550 -0.001 0.000 0.286 152 Y C 1.932 177.721 175.900 -0.184 0.000 1.145 152 Y CA 1.622 59.626 58.100 -0.161 0.000 1.148 152 Y CB -0.904 37.367 38.460 -0.316 0.000 0.981 152 Y HN 0.091 nan 8.280 nan 0.000 0.507 153 Y N 0.120 120.365 120.300 -0.091 0.000 2.242 153 Y HA -0.205 4.345 4.550 -0.001 0.000 0.291 153 Y C 2.389 178.258 175.900 -0.050 0.000 1.137 153 Y CA 1.523 59.536 58.100 -0.146 0.000 1.181 153 Y CB -0.780 37.712 38.460 0.054 0.000 0.989 153 Y HN 0.141 nan 8.280 nan 0.000 0.527 154 L N -0.420 120.871 121.223 0.114 0.000 2.083 154 L HA -0.251 4.089 4.340 -0.001 0.000 0.209 154 L C 1.947 178.915 176.870 0.163 0.000 1.083 154 L CA 1.445 56.398 54.840 0.188 0.000 0.752 154 L CB -0.522 41.557 42.059 0.034 0.000 0.899 154 L HN 0.181 nan 8.230 nan 0.000 0.433 155 N N -0.036 118.645 118.700 -0.032 0.000 2.512 155 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 155 N C 1.017 176.427 175.510 -0.167 0.000 1.073 155 N CA 0.647 53.607 53.050 -0.150 0.000 0.911 155 N CB -0.000 38.239 38.487 -0.414 0.000 0.964 155 N HN 0.263 nan 8.380 nan 0.000 0.447 156 N N -0.266 118.328 118.700 -0.177 0.000 2.238 156 N HA 0.180 4.920 4.740 -0.001 0.000 0.222 156 N C 0.442 175.900 175.510 -0.086 0.000 1.133 156 N CA 0.117 53.083 53.050 -0.140 0.000 0.854 156 N CB 0.996 39.302 38.487 -0.302 0.000 1.041 156 N HN 0.282 nan 8.380 nan 0.000 0.510 157 L N -1.602 119.502 121.223 -0.198 0.000 2.678 157 L HA 0.186 4.526 4.340 -0.001 0.000 0.211 157 L C 1.147 177.729 176.870 -0.481 0.000 1.043 157 L CA 0.095 54.575 54.840 -0.600 0.000 0.881 157 L CB -0.048 41.375 42.059 -1.060 0.000 1.361 157 L HN -0.050 nan 8.230 nan 0.000 0.484 158 Y N 0.748 121.088 120.300 0.066 0.000 2.301 158 Y HA 0.143 4.693 4.550 -0.000 0.000 0.295 158 Y C -1.564 174.410 175.900 0.124 0.000 1.119 158 Y CA -0.299 57.900 58.100 0.166 0.000 1.162 158 Y CB -1.101 37.525 38.460 0.277 0.000 1.046 158 Y HN 0.096 nan 8.280 nan 0.000 0.538 159 P HA 0.166 nan 4.420 nan 0.000 0.287 159 P C -0.537 176.851 177.300 0.147 0.000 1.279 159 P CA -0.234 62.959 63.100 0.156 0.000 0.867 159 P CB 1.622 33.387 31.700 0.108 0.000 1.127 160 T N 3.766 118.412 114.554 0.153 0.000 2.933 160 T HA 0.105 4.455 4.350 -0.001 0.000 0.306 160 T C -1.856 172.944 174.700 0.168 0.000 1.045 160 T CA -0.144 62.062 62.100 0.177 0.000 1.143 160 T CB -0.817 68.114 68.868 0.105 0.000 1.003 160 T HN 0.420 nan 8.240 nan 0.000 0.540 161 P HA -0.005 nan 4.420 nan 0.000 0.269 161 P C 0.312 177.748 177.300 0.227 0.000 1.209 161 P CA -0.380 62.855 63.100 0.224 0.000 0.776 161 P CB 0.583 32.429 31.700 0.243 0.000 0.876 162 Y N 3.026 123.418 120.300 0.152 0.000 2.193 162 Y HA -0.289 4.261 4.550 -0.001 0.000 0.285 162 Y C 2.518 178.467 175.900 0.081 0.000 1.166 162 Y CA 2.811 60.993 58.100 0.137 0.000 1.181 162 Y CB -0.804 37.795 38.460 0.232 0.000 0.976 162 Y HN 0.422 nan 8.280 nan 0.000 0.520 163 S N -1.631 114.259 115.700 0.317 0.000 2.442 163 S HA -0.144 4.325 4.470 -0.001 0.000 0.236 163 S C 1.810 176.461 174.600 0.085 0.000 1.007 163 S CA 1.392 59.711 58.200 0.197 0.000 0.965 163 S CB -0.923 62.379 63.200 0.170 0.000 0.773 163 S HN 0.242 nan 8.310 nan 0.000 0.504 164 V N 1.268 121.221 119.914 0.065 0.000 2.672 164 V HA 0.267 4.387 4.120 -0.001 0.000 0.242 164 V C 0.636 176.714 176.094 -0.027 0.000 1.059 164 V CA 0.992 63.300 62.300 0.013 0.000 1.081 164 V CB -0.596 31.227 31.823 0.001 0.000 0.752 164 V HN 0.614 nan 8.190 nan 0.000 0.472 165 N N -0.417 118.260 118.700 -0.038 0.000 2.629 165 N HA 0.262 5.001 4.740 -0.001 0.000 0.277 165 N C -2.552 172.881 175.510 -0.128 0.000 1.188 165 N CA -1.342 51.660 53.050 -0.079 0.000 0.835 165 N CB 2.032 40.499 38.487 -0.034 0.000 1.420 165 N HN -0.098 nan 8.380 nan 0.000 0.542 166 P HA 0.013 nan 4.420 nan 0.000 0.222 166 P C 0.001 177.221 177.300 -0.133 0.000 1.147 166 P CA 1.007 63.860 63.100 -0.411 0.000 0.790 166 P CB 0.376 31.645 31.700 -0.718 0.000 0.780 167 D N -0.835 119.510 120.400 -0.092 0.000 2.328 167 D HA 0.136 4.776 4.640 -0.001 0.000 0.226 167 D C 0.743 177.040 176.300 -0.005 0.000 1.066 167 D CA 0.078 54.058 54.000 -0.033 0.000 0.861 167 D CB -0.249 40.531 40.800 -0.033 0.000 0.912 167 D HN 0.081 nan 8.370 nan 0.000 0.521 168 A N 1.076 123.898 122.820 0.003 0.000 2.511 168 A HA 0.047 4.366 4.320 -0.001 0.000 0.242 168 A C 0.592 178.203 177.584 0.045 0.000 1.069 168 A CA 0.024 52.079 52.037 0.030 0.000 0.763 168 A CB 0.313 19.342 19.000 0.048 0.000 1.001 168 A HN -0.033 nan 8.150 nan 0.000 0.498 169 K N 1.870 122.302 120.400 0.054 0.000 2.350 169 K HA 0.239 4.559 4.320 -0.001 0.000 0.279 169 K C 0.803 177.463 176.600 0.100 0.000 1.027 169 K CA 0.165 56.491 56.287 0.065 0.000 0.969 169 K CB 1.037 33.574 32.500 0.061 0.000 0.954 169 K HN 0.735 nan 8.250 nan 0.000 0.474 170 S N 2.094 117.855 115.700 0.101 0.000 3.064 170 S HA 0.323 4.793 4.470 -0.001 0.000 0.170 170 S C -0.180 174.538 174.600 0.196 0.000 0.713 170 S CA 0.116 58.404 58.200 0.146 0.000 0.891 170 S CB 0.421 63.666 63.200 0.075 0.000 0.772 170 S HN 0.453 nan 8.310 nan 0.000 0.701 171 V N -0.425 119.593 119.914 0.174 0.000 3.114 171 V HA 0.733 4.853 4.120 -0.001 0.000 0.308 171 V C -3.201 173.009 176.094 0.194 0.000 1.168 171 V CA -2.755 59.693 62.300 0.246 0.000 1.015 171 V CB 0.929 32.881 31.823 0.214 0.000 1.050 171 V HN 0.368 nan 8.190 nan 0.000 0.433 172 P HA 0.227 nan 4.420 nan 0.000 0.267 172 P C -0.659 176.747 177.300 0.177 0.000 1.205 172 P CA 0.071 63.244 63.100 0.122 0.000 0.765 172 P CB 0.354 32.077 31.700 0.038 0.000 0.828 173 L N 5.391 126.637 121.223 0.038 0.000 2.358 173 L HA 0.219 4.559 4.340 -0.001 0.000 0.274 173 L C 0.157 177.015 176.870 -0.020 0.000 1.136 173 L CA -0.009 54.773 54.840 -0.097 0.000 0.970 173 L CB -0.837 41.070 42.059 -0.253 0.000 1.314 173 L HN 0.203 nan 8.230 nan 0.000 0.427 174 R N 5.453 126.065 120.500 0.188 0.000 2.210 174 R HA 0.335 4.675 4.340 -0.001 0.000 0.338 174 R C 0.108 176.475 176.300 0.111 0.000 1.062 174 R CA -0.211 55.969 56.100 0.135 0.000 0.902 174 R CB 0.841 31.245 30.300 0.174 0.000 1.050 174 R HN 0.656 nan 8.270 nan 0.000 0.461 175 L N 1.431 122.662 121.223 0.013 0.000 3.086 175 L HA 0.121 4.461 4.340 -0.001 0.000 0.274 175 L C 0.376 177.257 176.870 0.019 0.000 1.184 175 L CA -0.053 54.785 54.840 -0.004 0.000 1.002 175 L CB 0.970 42.970 42.059 -0.098 0.000 1.383 175 L HN 0.613 nan 8.230 nan 0.000 0.582 176 T N -1.763 112.802 114.554 0.019 0.000 2.929 176 T HA 0.702 5.052 4.350 -0.001 0.000 0.284 176 T C 0.157 174.870 174.700 0.021 0.000 1.014 176 T CA -0.621 61.489 62.100 0.017 0.000 1.051 176 T CB 2.447 71.318 68.868 0.006 0.000 1.028 176 T HN 0.081 nan 8.240 nan 0.000 0.485 177 A N 2.498 125.329 122.820 0.017 0.000 2.444 177 A HA 0.487 4.806 4.320 -0.001 0.000 0.273 177 A C 0.228 177.814 177.584 0.003 0.000 1.136 177 A CA -0.388 51.657 52.037 0.013 0.000 0.799 177 A CB -0.183 18.820 19.000 0.006 0.000 1.081 177 A HN 0.731 nan 8.150 nan 0.000 0.509 178 E N 1.803 122.005 120.200 0.003 0.000 2.191 178 E HA 0.507 4.857 4.350 -0.001 0.000 0.263 178 E C 0.269 176.865 176.600 -0.007 0.000 0.881 178 E CA -0.109 56.289 56.400 -0.004 0.000 0.757 178 E CB 1.815 31.512 29.700 -0.005 0.000 1.147 178 E HN 0.632 nan 8.360 nan 0.000 0.414 179 A N 2.301 125.115 122.820 -0.010 0.000 2.303 179 A HA 0.425 4.744 4.320 -0.001 0.000 0.217 179 A C 0.882 178.459 177.584 -0.012 0.000 1.205 179 A CA 0.632 52.663 52.037 -0.011 0.000 0.875 179 A CB 0.488 19.480 19.000 -0.014 0.000 0.910 179 A HN 0.459 nan 8.150 nan 0.000 0.501 180 G N -1.686 107.106 108.800 -0.013 0.000 2.788 180 G HA2 0.412 4.372 3.960 -0.001 0.000 0.293 180 G HA3 0.412 4.372 3.960 -0.001 0.000 0.293 180 G C 0.669 175.559 174.900 -0.017 0.000 1.305 180 G CA 0.589 45.681 45.100 -0.014 0.000 1.005 180 G HN 0.331 nan 8.290 nan 0.000 0.496 181 T N -2.883 111.661 114.554 -0.017 0.000 3.060 181 T HA 0.082 4.432 4.350 -0.001 0.000 0.249 181 T C 1.608 176.296 174.700 -0.020 0.000 1.079 181 T CA 1.147 63.235 62.100 -0.020 0.000 1.013 181 T CB -0.195 68.661 68.868 -0.020 0.000 0.975 181 T HN 0.718 nan 8.240 nan 0.000 0.518 182 E N 2.806 122.996 120.200 -0.017 0.000 2.246 182 E HA -0.335 4.014 4.350 -0.001 0.000 0.232 182 E C 0.891 177.480 176.600 -0.018 0.000 1.087 182 E CA 2.297 58.687 56.400 -0.016 0.000 0.964 182 E CB -0.875 28.816 29.700 -0.014 0.000 0.827 182 E HN 0.669 nan 8.360 nan 0.000 0.476 183 N N 0.293 118.981 118.700 -0.020 0.000 2.389 183 N HA 0.153 4.893 4.740 -0.001 0.000 0.260 183 N C 0.092 175.585 175.510 -0.029 0.000 1.191 183 N CA -0.215 52.822 53.050 -0.022 0.000 0.885 183 N CB 0.489 38.965 38.487 -0.018 0.000 1.162 183 N HN 0.117 nan 8.380 nan 0.000 0.512 184 N N 0.674 119.355 118.700 -0.032 0.000 2.223 184 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 184 N C 0.342 175.829 175.510 -0.038 0.000 1.016 184 N CA 0.890 53.916 53.050 -0.040 0.000 0.863 184 N CB -0.039 38.425 38.487 -0.038 0.000 0.983 184 N HN 0.361 nan 8.380 nan 0.000 0.429 188 R N 0.426 120.950 120.500 0.039 0.000 2.438 188 R HA 0.628 4.968 4.340 -0.001 0.000 0.287 188 R C 0.207 176.530 176.300 0.039 0.000 1.077 188 R CA -0.286 55.851 56.100 0.062 0.000 1.034 188 R CB 0.570 30.918 30.300 0.080 0.000 0.993 188 R HN 0.357 nan 8.270 nan 0.000 0.459 189 S N 0.895 116.614 115.700 0.031 0.000 2.632 189 S HA 0.132 4.601 4.470 -0.001 0.000 0.267 189 S C 0.425 175.036 174.600 0.020 0.000 1.276 189 S CA -0.724 57.481 58.200 0.008 0.000 0.998 189 S CB 1.155 64.339 63.200 -0.028 0.000 0.953 189 S HN 0.685 nan 8.310 nan 0.000 0.547 190 T N -1.381 113.181 114.554 0.014 0.000 2.828 190 T HA 0.233 4.583 4.350 -0.001 0.000 0.290 190 T C 1.274 175.981 174.700 0.011 0.000 1.019 190 T CA -0.578 61.536 62.100 0.023 0.000 1.031 190 T CB 0.773 69.657 68.868 0.026 0.000 1.001 190 T HN 0.276 nan 8.240 nan 0.000 0.531 191 V N 1.473 121.398 119.914 0.018 0.000 2.324 191 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 191 V C 2.726 178.840 176.094 0.034 0.000 1.060 191 V CA 2.694 64.973 62.300 -0.035 0.000 1.042 191 V CB -0.926 30.917 31.823 0.033 0.000 0.650 191 V HN 1.062 nan 8.190 nan 0.000 0.450 192 K N -0.810 119.724 120.400 0.223 0.000 2.057 192 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 192 K C 2.207 178.914 176.600 0.179 0.000 1.049 192 K CA 2.110 58.616 56.287 0.365 0.000 0.931 192 K CB -0.262 32.432 32.500 0.324 0.000 0.714 192 K HN 0.629 nan 8.250 nan 0.000 0.440 193 Q N 0.092 119.941 119.800 0.082 0.000 2.124 193 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 193 Q C 2.048 178.048 176.000 0.000 0.000 0.977 193 Q CA 1.134 56.959 55.803 0.037 0.000 0.850 193 Q CB 0.032 28.776 28.738 0.009 0.000 0.901 193 Q HN 0.343 nan 8.270 nan 0.000 0.429 194 I N -0.408 120.126 120.570 -0.059 0.000 2.202 194 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 194 I C 1.931 178.013 176.117 -0.059 0.000 1.091 194 I CA 1.493 62.715 61.300 -0.130 0.000 1.368 194 I CB -1.089 36.798 38.000 -0.189 0.000 1.058 194 I HN 0.220 nan 8.210 nan 0.000 0.410 195 Y N 1.639 121.923 120.300 -0.027 0.000 2.207 195 Y HA -0.214 4.336 4.550 -0.001 0.000 0.287 195 Y C 2.648 178.474 175.900 -0.124 0.000 1.156 195 Y CA 1.159 59.206 58.100 -0.089 0.000 1.182 195 Y CB -0.828 37.548 38.460 -0.141 0.000 0.979 195 Y HN 0.323 nan 8.280 nan 0.000 0.521 196 E N -1.562 118.690 120.200 0.087 0.000 2.106 196 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 196 E C 1.900 178.477 176.600 -0.038 0.000 0.984 196 E CA 1.214 57.622 56.400 0.014 0.000 0.806 196 E CB -0.225 29.503 29.700 0.046 0.000 0.750 196 E HN 0.575 nan 8.360 nan 0.000 0.458 197 H N 0.604 119.629 119.070 -0.076 0.000 2.363 197 H HA -0.014 4.541 4.556 -0.001 0.000 0.301 197 H C 1.879 177.146 175.328 -0.102 0.000 1.074 197 H CA 1.394 57.375 56.048 -0.113 0.000 1.354 197 H CB -0.066 29.574 29.762 -0.203 0.000 1.397 197 H HN 0.054 nan 8.280 nan 0.000 0.516 198 I N 0.184 120.632 120.570 -0.202 0.000 2.194 198 I HA -0.309 3.861 4.170 -0.001 0.000 0.246 198 I C 2.167 178.136 176.117 -0.247 0.000 1.093 198 I CA 1.292 62.486 61.300 -0.177 0.000 1.355 198 I CB -0.273 37.719 38.000 -0.014 0.000 1.046 198 I HN 0.305 nan 8.210 nan 0.000 0.413 199 L N -0.371 120.711 121.223 -0.234 0.000 2.083 199 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 199 L C 2.648 179.397 176.870 -0.203 0.000 1.083 199 L CA 1.074 55.769 54.840 -0.241 0.000 0.752 199 L CB -0.554 41.354 42.059 -0.252 0.000 0.899 199 L HN 0.178 nan 8.230 nan 0.000 0.433 200 S N -0.362 115.188 115.700 -0.250 0.000 2.368 200 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 200 S C 1.479 175.941 174.600 -0.229 0.000 1.030 200 S CA 1.348 59.412 58.200 -0.227 0.000 0.999 200 S CB -0.263 62.789 63.200 -0.248 0.000 0.844 200 S HN 0.425 nan 8.310 nan 0.000 0.459 201 D N 0.942 121.134 120.400 -0.346 0.000 2.310 201 D HA 0.042 4.682 4.640 -0.001 0.000 0.212 201 D C 1.062 177.306 176.300 -0.093 0.000 0.965 201 D CA 0.633 54.517 54.000 -0.193 0.000 0.879 201 D CB -0.033 40.657 40.800 -0.182 0.000 0.921 201 D HN 0.347 nan 8.370 nan 0.000 0.510 202 L N 0.526 121.683 121.223 -0.109 0.000 2.769 202 L HA 0.167 4.507 4.340 -0.001 0.000 0.240 202 L C 1.931 178.774 176.870 -0.045 0.000 1.163 202 L CA -0.092 54.715 54.840 -0.055 0.000 0.962 202 L CB 0.183 42.193 42.059 -0.082 0.000 1.258 202 L HN -0.008 nan 8.230 nan 0.000 0.513 203 E N -0.418 119.752 120.200 -0.050 0.000 2.158 203 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 203 E C 0.280 176.875 176.600 -0.008 0.000 0.982 203 E CA 0.489 56.872 56.400 -0.028 0.000 0.823 203 E CB 0.147 29.828 29.700 -0.031 0.000 0.766 203 E HN 0.237 nan 8.360 nan 0.000 0.468 204 N N 1.145 119.843 118.700 -0.002 0.000 2.511 204 N HA 0.231 4.971 4.740 -0.001 0.000 0.249 204 N C 0.058 175.575 175.510 0.012 0.000 0.971 204 N CA -0.290 52.766 53.050 0.010 0.000 0.938 204 N CB 1.544 40.043 38.487 0.020 0.000 1.131 204 N HN 0.373 nan 8.380 nan 0.000 0.505 205 I N -0.848 119.727 120.570 0.008 0.000 4.147 205 I HA 0.195 4.365 4.170 -0.001 0.000 0.329 205 I C 1.087 177.204 176.117 0.001 0.000 1.424 205 I CA -0.220 61.082 61.300 0.004 0.000 1.127 205 I CB 0.312 38.311 38.000 -0.003 0.000 1.128 205 I HN 0.124 nan 8.210 nan 0.000 0.417 206 S N 1.364 117.068 115.700 0.005 0.000 2.515 206 S HA 0.200 4.670 4.470 -0.001 0.000 0.231 206 S C 1.764 176.364 174.600 0.001 0.000 0.987 206 S CA 0.591 58.793 58.200 0.003 0.000 0.936 206 S CB 0.011 63.215 63.200 0.006 0.000 0.766 206 S HN 0.554 nan 8.310 nan 0.000 0.528 207 A N 0.790 123.611 122.820 0.002 0.000 2.238 207 A HA 0.497 4.817 4.320 -0.001 0.000 0.210 207 A C 0.776 178.354 177.584 -0.010 0.000 1.179 207 A CA -0.357 51.677 52.037 -0.005 0.000 0.827 207 A CB -0.260 18.739 19.000 -0.002 0.000 0.856 207 A HN 0.503 nan 8.150 nan 0.000 0.488 208 L N 0.673 121.891 121.223 -0.008 0.000 2.467 208 L HA 0.115 4.454 4.340 -0.001 0.000 0.270 208 L C 0.497 177.361 176.870 -0.011 0.000 1.205 208 L CA -0.454 54.378 54.840 -0.012 0.000 0.828 208 L CB 0.232 42.271 42.059 -0.034 0.000 1.101 208 L HN 0.262 nan 8.230 nan 0.000 0.479 209 D N 0.137 120.535 120.400 -0.004 0.000 2.361 209 D HA 0.057 4.697 4.640 -0.001 0.000 0.239 209 D C 0.573 176.868 176.300 -0.008 0.000 1.200 209 D CA 0.237 54.234 54.000 -0.004 0.000 0.915 209 D CB 0.944 41.748 40.800 0.006 0.000 1.170 209 D HN 0.634 nan 8.370 nan 0.000 0.444 210 T N -1.977 112.570 114.554 -0.013 0.000 3.337 210 T HA 0.255 4.604 4.350 -0.001 0.000 0.299 210 T C 0.081 174.757 174.700 -0.040 0.000 0.998 210 T CA -0.595 61.495 62.100 -0.016 0.000 0.948 210 T CB -0.329 68.524 68.868 -0.025 0.000 1.170 210 T HN 0.316 nan 8.240 nan 0.000 0.508 211 E N 1.128 121.307 120.200 -0.034 0.000 2.354 211 E HA 0.475 4.825 4.350 -0.001 0.000 0.269 211 E C -0.740 175.821 176.600 -0.066 0.000 1.036 211 E CA -0.540 55.829 56.400 -0.052 0.000 0.876 211 E CB 1.564 31.241 29.700 -0.038 0.000 1.009 211 E HN 0.139 nan 8.360 nan 0.000 0.416 212 V N 3.466 123.308 119.914 -0.121 0.000 2.513 212 V HA 0.133 4.253 4.120 -0.001 0.000 0.299 212 V C 0.297 176.382 176.094 -0.014 0.000 1.035 212 V CA -0.701 61.498 62.300 -0.169 0.000 0.889 212 V CB 1.480 33.052 31.823 -0.418 0.000 0.988 212 V HN 0.860 nan 8.190 nan 0.000 0.440 213 N N 1.989 120.755 118.700 0.111 0.000 2.740 213 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 213 N C -0.120 175.548 175.510 0.263 0.000 1.062 213 N CA 1.229 54.432 53.050 0.255 0.000 0.704 213 N CB -0.577 38.017 38.487 0.178 0.000 0.968 213 N HN 1.117 nan 8.380 nan 0.000 0.547 214 T N -4.701 109.887 114.554 0.055 0.000 2.906 214 T HA 0.371 4.721 4.350 -0.001 0.000 0.295 214 T C 0.800 175.309 174.700 -0.319 0.000 1.061 214 T CA -0.429 61.675 62.100 0.007 0.000 1.000 214 T CB 1.305 70.183 68.868 0.017 0.000 1.103 214 T HN 0.138 nan 8.240 nan 0.000 0.486 215 Y N 2.592 122.682 120.300 -0.350 0.000 2.069 215 Y HA -0.204 4.345 4.550 -0.001 0.000 0.278 215 Y C 2.507 178.244 175.900 -0.272 0.000 1.175 215 Y CA 2.724 60.629 58.100 -0.325 0.000 1.134 215 Y CB -0.970 37.475 38.460 -0.024 0.000 0.965 215 Y HN 0.794 nan 8.280 nan 0.000 0.498 216 T N -0.396 114.057 114.554 -0.169 0.000 2.821 216 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 216 T C 1.976 176.490 174.700 -0.310 0.000 1.046 216 T CA 1.247 63.134 62.100 -0.354 0.000 1.139 216 T CB -0.949 67.773 68.868 -0.242 0.000 0.871 216 T HN 0.595 nan 8.240 nan 0.000 0.454 217 G N 0.677 109.365 108.800 -0.187 0.000 2.443 217 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.219 217 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.219 217 G C 1.537 176.404 174.900 -0.055 0.000 1.131 217 G CA 0.601 45.648 45.100 -0.089 0.000 0.775 217 G HN 0.463 nan 8.290 nan 0.000 0.547 218 V N 0.884 120.692 119.914 -0.177 0.000 2.992 218 V HA 0.002 4.121 4.120 -0.001 0.000 0.250 218 V C 2.826 178.795 176.094 -0.208 0.000 1.090 218 V CA 2.020 64.258 62.300 -0.105 0.000 1.101 218 V CB 0.235 31.980 31.823 -0.130 0.000 0.743 218 V HN 0.586 nan 8.190 nan 0.000 0.468 219 T N -3.402 110.889 114.554 -0.438 0.000 3.040 219 T HA 0.185 4.535 4.350 -0.001 0.000 0.250 219 T C 0.588 175.074 174.700 -0.358 0.000 1.058 219 T CA 0.054 61.794 62.100 -0.600 0.000 0.988 219 T CB -0.203 68.040 68.868 -1.042 0.000 0.993 219 T HN 0.530 nan 8.240 nan 0.000 0.519 220 H N 0.586 119.416 119.070 -0.400 0.000 2.533 220 H HA 0.658 5.213 4.556 -0.001 0.000 0.343 220 H C -0.120 175.152 175.328 -0.094 0.000 1.160 220 H CA -1.231 54.591 56.048 -0.377 0.000 1.218 220 H CB 1.707 31.330 29.762 -0.232 0.000 1.566 220 H HN 0.341 nan 8.280 nan 0.000 0.522 221 A N 2.300 125.083 122.820 -0.062 0.000 2.522 221 A HA 0.147 4.467 4.320 -0.001 0.000 0.256 221 A C 0.684 178.105 177.584 -0.273 0.000 1.086 221 A CA -0.162 51.541 52.037 -0.556 0.000 0.763 221 A CB -0.437 17.920 19.000 -1.072 0.000 1.024 221 A HN 0.722 nan 8.150 nan 0.000 0.502 222 T N 0.780 115.195 114.554 -0.232 0.000 2.897 222 T HA 0.359 4.709 4.350 -0.001 0.000 0.278 222 T C 0.998 175.621 174.700 -0.128 0.000 0.981 222 T CA -0.425 61.615 62.100 -0.100 0.000 0.973 222 T CB 0.802 69.677 68.868 0.012 0.000 1.092 222 T HN 0.644 nan 8.240 nan 0.000 0.543 223 Q N 0.099 119.867 119.800 -0.053 0.000 2.096 223 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 223 Q C 2.654 178.635 176.000 -0.031 0.000 0.982 223 Q CA 1.637 57.417 55.803 -0.038 0.000 0.850 223 Q CB -0.674 28.058 28.738 -0.009 0.000 0.901 223 Q HN 0.878 nan 8.270 nan 0.000 0.422 224 A N 1.247 124.080 122.820 0.021 0.000 1.908 224 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 224 A C 2.329 179.873 177.584 -0.067 0.000 1.181 224 A CA 1.782 53.842 52.037 0.038 0.000 0.627 224 A CB -0.846 18.282 19.000 0.213 0.000 0.818 224 A HN 0.425 nan 8.150 nan 0.000 0.445 225 A N -0.215 122.555 122.820 -0.082 0.000 1.877 225 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 225 A C 2.534 180.061 177.584 -0.096 0.000 1.186 225 A CA 2.210 54.186 52.037 -0.102 0.000 0.620 225 A CB -1.090 17.689 19.000 -0.369 0.000 0.822 225 A HN 1.115 nan 8.150 nan 0.000 0.443 226 A N 0.027 122.765 122.820 -0.136 0.000 1.902 226 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 226 A C 1.426 178.986 177.584 -0.040 0.000 1.181 226 A CA 1.112 53.181 52.037 0.053 0.000 0.623 226 A CB -0.585 18.422 19.000 0.011 0.000 0.818 226 A HN 0.571 nan 8.150 nan 0.000 0.443 233 V N 1.628 121.357 119.914 -0.308 0.000 2.295 233 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 233 V C 1.152 176.890 176.094 -0.593 0.000 1.049 233 V CA 1.715 63.716 62.300 -0.498 0.000 1.024 233 V CB -0.399 31.128 31.823 -0.493 0.000 0.648 233 V HN 0.062 nan 8.190 nan 0.000 0.447 239 E N 0.059 119.739 120.200 -0.867 0.000 2.028 239 E HA 0.123 4.473 4.350 -0.001 0.000 0.275 239 E C 0.336 176.650 176.600 -0.477 0.000 1.171 239 E CA -0.291 55.779 56.400 -0.549 0.000 1.186 239 E CB -0.324 29.153 29.700 -0.372 0.000 1.256 239 E HN 0.437 nan 8.360 nan 0.000 0.474 240 W N 0.761 121.983 121.300 -0.130 0.000 2.388 240 W HA -0.116 4.543 4.660 -0.000 0.000 0.294 240 W C 1.536 177.927 176.519 -0.214 0.000 1.212 240 W CA 0.194 57.452 57.345 -0.147 0.000 1.271 240 W CB 0.131 29.520 29.460 -0.119 0.000 1.126 240 W HN 0.247 nan 8.180 nan 0.000 0.535 241 D N 0.552 120.928 120.400 -0.040 0.000 2.117 241 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 241 D C 1.784 177.955 176.300 -0.215 0.000 0.982 241 D CA 1.345 55.267 54.000 -0.129 0.000 0.828 241 D CB -0.406 40.328 40.800 -0.109 0.000 0.967 241 D HN 0.209 nan 8.370 nan 0.000 0.464 242 K N 0.719 120.899 120.400 -0.366 0.000 2.148 242 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 242 K C 2.118 178.480 176.600 -0.395 0.000 1.050 242 K CA 0.913 56.846 56.287 -0.590 0.000 0.942 242 K CB 0.018 31.728 32.500 -1.317 0.000 0.724 242 K HN -0.000 nan 8.250 nan 0.000 0.446 243 A N 1.570 124.248 122.820 -0.237 0.000 1.877 243 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 243 A C 2.129 179.695 177.584 -0.029 0.000 1.186 243 A CA 1.277 53.302 52.037 -0.021 0.000 0.620 243 A CB -0.580 18.435 19.000 0.025 0.000 0.822 243 A HN 0.158 nan 8.150 nan 0.000 0.443 244 I N -0.355 120.166 120.570 -0.081 0.000 2.163 244 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 244 I C 2.628 178.721 176.117 -0.039 0.000 1.085 244 I CA 1.814 63.057 61.300 -0.095 0.000 1.347 244 I CB -0.664 37.176 38.000 -0.267 0.000 1.044 244 I HN 0.269 nan 8.210 nan 0.000 0.408 245 T N 0.790 115.306 114.554 -0.063 0.000 2.684 245 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 245 T C 2.052 176.751 174.700 -0.002 0.000 1.036 245 T CA 1.595 63.675 62.100 -0.032 0.000 1.148 245 T CB -0.426 68.404 68.868 -0.062 0.000 0.863 245 T HN 0.499 nan 8.240 nan 0.000 0.436 246 A N 1.439 124.262 122.820 0.004 0.000 1.858 246 A HA 0.089 4.409 4.320 -0.001 0.000 0.216 246 A C 2.671 180.262 177.584 0.011 0.000 1.190 246 A CA 1.922 53.971 52.037 0.021 0.000 0.617 246 A CB -1.403 17.627 19.000 0.049 0.000 0.827 246 A HN 0.523 nan 8.150 nan 0.000 0.443 247 G N -0.847 107.961 108.800 0.013 0.000 2.443 247 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.219 247 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.219 247 G C 1.331 176.277 174.900 0.075 0.000 1.131 247 G CA 0.846 45.961 45.100 0.026 0.000 0.775 247 G HN 0.661 nan 8.290 nan 0.000 0.547 248 E N -0.145 120.103 120.200 0.081 0.000 2.418 248 E HA 0.072 4.422 4.350 -0.001 0.000 0.197 248 E C 2.163 178.817 176.600 0.089 0.000 1.026 248 E CA -0.061 56.402 56.400 0.106 0.000 0.862 248 E CB -0.058 29.708 29.700 0.110 0.000 0.799 248 E HN 0.410 nan 8.360 nan 0.000 0.518 249 L N 0.688 121.950 121.223 0.065 0.000 2.465 249 L HA -0.025 4.315 4.340 -0.001 0.000 0.224 249 L C 0.596 177.513 176.870 0.079 0.000 1.145 249 L CA 0.056 54.931 54.840 0.057 0.000 0.834 249 L CB 0.191 42.271 42.059 0.034 0.000 0.944 249 L HN -0.086 nan 8.230 nan 0.000 0.451 250 V N 1.205 121.185 119.914 0.110 0.000 2.381 250 V HA 0.092 4.212 4.120 -0.001 0.000 0.257 250 V C 0.542 176.757 176.094 0.202 0.000 1.057 250 V CA 0.037 62.438 62.300 0.170 0.000 1.013 250 V CB 0.022 31.944 31.823 0.166 0.000 1.069 250 V HN 0.359 nan 8.190 nan 0.000 0.484 251 T N 0.823 115.469 114.554 0.152 0.000 2.916 251 T HA 0.742 5.092 4.350 -0.001 0.000 0.292 251 T C 0.815 175.459 174.700 -0.094 0.000 1.064 251 T CA 0.020 62.147 62.100 0.045 0.000 1.011 251 T CB 2.019 70.896 68.868 0.014 0.000 1.152 251 T HN 1.251 nan 8.240 nan 0.000 0.510 252 G N -0.049 108.637 108.800 -0.189 0.000 2.195 252 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 252 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 252 G C -0.212 174.402 174.900 -0.478 0.000 0.984 252 G CA 0.020 44.924 45.100 -0.327 0.000 0.633 252 G HN 0.844 nan 8.290 nan 0.000 0.525 253 Y N 1.351 121.428 120.300 -0.371 0.000 2.458 253 Y HA 0.666 5.215 4.550 -0.001 0.000 0.322 253 Y C 1.003 176.607 175.900 -0.494 0.000 1.259 253 Y CA 0.047 57.886 58.100 -0.436 0.000 1.302 253 Y CB 1.762 39.901 38.460 -0.534 0.000 1.314 253 Y HN 0.550 nan 8.280 nan 0.000 0.509 254 S N -0.389 115.306 115.700 -0.007 0.000 2.671 254 S HA 0.665 5.134 4.470 -0.001 0.000 0.277 254 S C -1.732 173.056 174.600 0.313 0.000 1.165 254 S CA -1.149 57.141 58.200 0.150 0.000 0.822 254 S CB 1.010 64.259 63.200 0.082 0.000 1.150 254 S HN 0.504 nan 8.310 nan 0.000 0.479 255 L N 1.720 123.114 121.223 0.284 0.000 2.283 255 L HA 0.473 4.813 4.340 -0.001 0.000 0.281 255 L C -2.495 174.453 176.870 0.131 0.000 1.033 255 L CA -1.835 53.135 54.840 0.217 0.000 0.848 255 L CB 0.772 42.940 42.059 0.180 0.000 1.226 255 L HN 0.477 nan 8.230 nan 0.000 0.429 256 P HA 0.034 nan 4.420 nan 0.000 0.269 256 P C 0.515 177.846 177.300 0.051 0.000 1.215 256 P CA -0.285 62.852 63.100 0.063 0.000 0.780 256 P CB 0.842 32.570 31.700 0.046 0.000 0.898 257 E N 0.263 120.481 120.200 0.030 0.000 2.268 257 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 257 E C 0.263 176.869 176.600 0.010 0.000 0.995 257 E CA 1.095 57.506 56.400 0.019 0.000 0.836 257 E CB -0.138 29.567 29.700 0.007 0.000 0.763 257 E HN 0.470 nan 8.360 nan 0.000 0.491 258 D N 0.606 121.011 120.400 0.009 0.000 2.359 258 D HA 0.026 4.666 4.640 -0.001 0.000 0.230 258 D C 1.156 177.476 176.300 0.033 0.000 1.118 258 D CA -0.290 53.711 54.000 0.001 0.000 0.844 258 D CB 1.445 42.237 40.800 -0.013 0.000 1.059 258 D HN -0.150 nan 8.370 nan 0.000 0.493 259 V N 2.099 122.041 119.914 0.046 0.000 3.510 259 V HA -0.021 4.098 4.120 -0.001 0.000 0.270 259 V C 1.545 177.825 176.094 0.311 0.000 1.201 259 V CA 1.576 63.966 62.300 0.150 0.000 1.166 259 V CB -1.015 30.896 31.823 0.147 0.000 0.825 259 V HN 0.642 nan 8.190 nan 0.000 0.484 260 T N -2.767 111.908 114.554 0.200 0.000 3.081 260 T HA 0.227 4.576 4.350 -0.001 0.000 0.250 260 T C 1.624 176.432 174.700 0.180 0.000 1.100 260 T CA 0.552 62.845 62.100 0.321 0.000 1.038 260 T CB -0.239 68.716 68.868 0.147 0.000 0.962 260 T HN 0.446 nan 8.240 nan 0.000 0.516 261 L N 1.253 122.493 121.223 0.027 0.000 2.079 261 L HA 0.035 4.375 4.340 -0.001 0.000 0.210 261 L C 2.622 179.379 176.870 -0.188 0.000 1.081 261 L CA 1.664 56.451 54.840 -0.089 0.000 0.752 261 L CB -0.647 41.355 42.059 -0.096 0.000 0.896 261 L HN 0.443 nan 8.230 nan 0.000 0.433 262 I N -4.253 116.138 120.570 -0.299 0.000 3.111 262 I HA -0.187 3.983 4.170 -0.001 0.000 0.272 262 I C 1.407 177.264 176.117 -0.434 0.000 1.268 262 I CA 0.995 62.053 61.300 -0.403 0.000 1.467 262 I CB -0.365 37.379 38.000 -0.426 0.000 1.087 262 I HN 0.097 nan 8.210 nan 0.000 0.467 263 Y N 2.750 123.065 120.300 0.026 0.000 2.458 263 Y HA 0.356 4.905 4.550 -0.001 0.000 0.256 263 Y C 0.746 176.729 175.900 0.137 0.000 1.159 263 Y CA -0.664 57.473 58.100 0.063 0.000 1.261 263 Y CB -0.109 38.284 38.460 -0.113 0.000 1.119 263 Y HN 0.258 nan 8.280 nan 0.000 0.524 264 K N -0.403 120.003 120.400 0.009 0.000 2.480 264 K HA 0.829 5.149 4.320 -0.001 0.000 0.258 264 K C -0.547 175.538 176.600 -0.858 0.000 0.990 264 K CA -1.218 54.916 56.287 -0.255 0.000 0.857 264 K CB 1.659 34.086 32.500 -0.121 0.000 1.384 264 K HN -0.139 nan 8.250 nan 0.000 0.446 265 A N 1.967 124.138 122.820 -1.081 0.000 2.584 265 A HA 0.096 4.415 4.320 -0.001 0.000 0.239 265 A C -1.382 175.780 177.584 -0.702 0.000 1.043 265 A CA -0.614 50.773 52.037 -1.084 0.000 0.756 265 A CB -0.655 18.029 19.000 -0.526 0.000 0.963 265 A HN 0.702 nan 8.150 nan 0.000 0.511 266 P HA 0.167 nan 4.420 nan 0.000 0.257 266 P C -0.621 176.174 177.300 -0.843 0.000 1.325 266 P CA 0.092 62.763 63.100 -0.714 0.000 0.850 266 P CB -0.201 31.109 31.700 -0.650 0.000 1.324 267 Y N -2.293 117.594 120.300 -0.688 0.000 4.786 267 Y HA -0.219 4.330 4.550 -0.001 0.000 0.243 267 Y C 0.282 175.826 175.900 -0.594 0.000 1.027 267 Y CA 0.500 58.144 58.100 -0.759 0.000 2.052 267 Y CB -3.125 34.596 38.460 -1.232 0.000 1.578 267 Y HN 0.169 nan 8.280 nan 0.000 0.655 268 F N -1.773 117.914 119.950 -0.438 0.000 2.686 268 F HA 0.885 5.411 4.527 -0.001 0.000 0.311 268 F C -0.288 175.439 175.800 -0.122 0.000 1.128 268 F CA -1.100 56.782 58.000 -0.197 0.000 0.946 268 F CB 1.241 40.188 39.000 -0.088 0.000 1.336 268 F HN -0.028 nan 8.300 nan 0.000 0.457 269 S N -0.053 115.722 115.700 0.125 0.000 2.794 269 S HA 0.354 4.824 4.470 -0.001 0.000 0.299 269 S C -0.083 174.642 174.600 0.208 0.000 1.179 269 S CA -0.772 57.458 58.200 0.050 0.000 0.838 269 S CB 1.670 64.873 63.200 0.004 0.000 1.206 269 S HN 0.810 nan 8.310 nan 0.000 0.523 270 Q N 0.072 119.959 119.800 0.145 0.000 2.508 270 Q HA -0.022 4.317 4.340 -0.001 0.000 0.214 270 Q C 1.410 177.575 176.000 0.275 0.000 0.979 270 Q CA 1.006 56.913 55.803 0.174 0.000 0.911 270 Q CB -0.136 28.653 28.738 0.086 0.000 0.969 270 Q HN 0.759 nan 8.270 nan 0.000 0.504 271 E N 0.098 120.451 120.200 0.255 0.000 2.385 271 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 271 E C -0.335 176.422 176.600 0.261 0.000 1.013 271 E CA -0.067 56.507 56.400 0.289 0.000 0.866 271 E CB 0.502 30.340 29.700 0.230 0.000 0.832 271 E HN 0.066 nan 8.360 nan 0.000 0.500 272 S N 0.597 116.468 115.700 0.285 0.000 2.474 272 S HA 0.195 4.665 4.470 -0.001 0.000 0.276 272 S C 0.907 175.637 174.600 0.216 0.000 1.227 272 S CA -0.346 58.003 58.200 0.249 0.000 1.050 272 S CB 1.021 64.405 63.200 0.307 0.000 0.939 272 S HN 0.190 nan 8.310 nan 0.000 0.490 273 I N 1.409 122.034 120.570 0.092 0.000 2.681 273 I HA 0.287 4.457 4.170 -0.001 0.000 0.247 273 I C 0.016 176.306 176.117 0.289 0.000 1.091 273 I CA 0.660 61.980 61.300 0.034 0.000 1.442 273 I CB 0.261 38.187 38.000 -0.125 0.000 1.219 273 I HN 0.496 nan 8.210 nan 0.000 0.451 274 F N 0.558 120.600 119.950 0.154 0.000 2.588 274 F HA 0.573 5.100 4.527 -0.001 0.000 0.314 274 F C -0.837 175.000 175.800 0.062 0.000 1.134 274 F CA -0.592 57.465 58.000 0.095 0.000 0.961 274 F CB 1.704 40.799 39.000 0.158 0.000 1.239 274 F HN -0.248 nan 8.300 nan 0.000 0.448 275 S N 4.755 119.998 115.700 -0.762 0.000 2.618 275 S HA 0.682 5.152 4.470 -0.001 0.000 0.277 275 S C -1.432 172.639 174.600 -0.881 0.000 1.138 275 S CA -0.846 57.011 58.200 -0.572 0.000 0.844 275 S CB 2.068 65.269 63.200 0.002 0.000 1.127 275 S HN 0.598 nan 8.310 nan 0.000 0.474 276 L N 3.128 123.985 121.223 -0.610 0.000 2.262 276 L HA 0.474 4.813 4.340 -0.001 0.000 0.288 276 L C -2.212 174.245 176.870 -0.688 0.000 1.035 276 L CA -1.748 52.748 54.840 -0.574 0.000 0.820 276 L CB 0.798 42.633 42.059 -0.373 0.000 1.204 276 L HN 0.360 nan 8.230 nan 0.000 0.424 280 D N 0.859 121.281 120.400 0.036 0.000 2.190 280 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 280 D C 1.933 178.239 176.300 0.011 0.000 0.992 280 D CA 2.451 56.466 54.000 0.025 0.000 0.854 280 D CB -0.158 40.660 40.800 0.030 0.000 0.936 280 D HN 0.842 nan 8.370 nan 0.000 0.462 281 T N -1.555 113.006 114.554 0.011 0.000 3.129 281 T HA -0.011 4.339 4.350 -0.001 0.000 0.251 281 T C 0.827 175.525 174.700 -0.004 0.000 1.117 281 T CA 0.193 62.296 62.100 0.005 0.000 1.034 281 T CB -0.149 68.724 68.868 0.009 0.000 0.968 281 T HN 0.104 nan 8.240 nan 0.000 0.526 282 N N 0.903 119.596 118.700 -0.012 0.000 2.232 282 N HA 0.166 4.906 4.740 -0.001 0.000 0.240 282 N C 0.064 175.549 175.510 -0.042 0.000 1.307 282 N CA -0.746 52.288 53.050 -0.026 0.000 0.859 282 N CB -0.650 37.820 38.487 -0.028 0.000 1.260 282 N HN 0.656 nan 8.380 nan 0.000 0.501 283 I N -2.271 118.277 120.570 -0.035 0.000 2.993 283 I HA 0.438 4.607 4.170 -0.001 0.000 0.286 283 I C -2.151 173.935 176.117 -0.051 0.000 1.215 283 I CA -1.804 59.468 61.300 -0.045 0.000 1.393 283 I CB -0.098 37.883 38.000 -0.032 0.000 1.371 283 I HN -0.187 nan 8.210 nan 0.000 0.602 284 P HA 0.126 nan 4.420 nan 0.000 0.272 284 P C -0.584 176.692 177.300 -0.041 0.000 1.230 284 P CA -0.264 62.799 63.100 -0.061 0.000 0.788 284 P CB 0.446 32.105 31.700 -0.069 0.000 0.949 285 N N -0.010 118.667 118.700 -0.039 0.000 2.328 285 N HA 0.099 4.839 4.740 -0.001 0.000 0.277 285 N C -0.361 175.145 175.510 -0.008 0.000 1.286 285 N CA 0.143 53.179 53.050 -0.023 0.000 0.949 285 N CB -0.017 38.455 38.487 -0.026 0.000 1.136 285 N HN 0.235 nan 8.380 nan 0.000 0.550 286 T N 2.225 116.778 114.554 -0.002 0.000 2.866 286 T HA -0.044 4.305 4.350 -0.001 0.000 0.293 286 T C 0.265 174.980 174.700 0.026 0.000 1.005 286 T CA 0.608 62.712 62.100 0.006 0.000 1.162 286 T CB -0.168 68.702 68.868 0.003 0.000 0.968 286 T HN 0.395 nan 8.240 nan 0.000 0.530 287 Q N 1.286 121.110 119.800 0.040 0.000 2.453 287 Q HA -0.244 4.096 4.340 -0.001 0.000 0.294 287 Q C 0.783 176.913 176.000 0.218 0.000 1.295 287 Q CA 0.612 56.469 55.803 0.089 0.000 0.853 287 Q CB -0.882 27.860 28.738 0.008 0.000 1.193 287 Q HN 0.771 nan 8.270 nan 0.000 0.461 288 Q N -1.152 118.732 119.800 0.140 0.000 2.211 288 Q HA 0.095 4.435 4.340 -0.001 0.000 0.242 288 Q C 0.494 176.500 176.000 0.010 0.000 0.825 288 Q CA 0.609 56.459 55.803 0.078 0.000 0.951 288 Q CB 1.092 29.827 28.738 -0.006 0.000 1.130 288 Q HN 0.424 nan 8.270 nan 0.000 0.496 289 S N -0.264 115.464 115.700 0.048 0.000 2.632 289 S HA 0.240 4.710 4.470 -0.001 0.000 0.271 289 S C 1.091 175.706 174.600 0.025 0.000 1.260 289 S CA -0.575 57.618 58.200 -0.010 0.000 1.010 289 S CB 1.255 64.450 63.200 -0.008 0.000 0.965 289 S HN -0.003 nan 8.310 nan 0.000 0.534 290 L N 2.034 123.215 121.223 -0.071 0.000 1.990 290 L HA -0.090 4.249 4.340 -0.001 0.000 0.213 290 L C 2.977 180.002 176.870 0.258 0.000 1.072 290 L CA 2.572 57.400 54.840 -0.020 0.000 0.755 290 L CB -1.763 40.071 42.059 -0.374 0.000 0.889 290 L HN 0.997 nan 8.230 nan 0.000 0.432 291 A N -1.169 121.788 122.820 0.229 0.000 1.978 291 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 291 A C 2.210 179.948 177.584 0.256 0.000 1.170 291 A CA 1.684 53.900 52.037 0.297 0.000 0.636 291 A CB -0.543 18.553 19.000 0.161 0.000 0.810 291 A HN 0.543 nan 8.150 nan 0.000 0.448 292 E N -1.768 118.533 120.200 0.169 0.000 2.268 292 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 292 E C 1.299 178.049 176.600 0.250 0.000 0.995 292 E CA 1.002 57.508 56.400 0.177 0.000 0.836 292 E CB -0.188 29.578 29.700 0.110 0.000 0.763 292 E HN 0.819 nan 8.360 nan 0.000 0.491 293 Y N -1.722 118.598 120.300 0.033 0.000 2.519 293 Y HA -0.065 4.485 4.550 -0.001 0.000 0.287 293 Y C 1.009 176.761 175.900 -0.246 0.000 1.128 293 Y CA 0.726 58.723 58.100 -0.172 0.000 1.282 293 Y CB 0.334 38.571 38.460 -0.371 0.000 1.027 293 Y HN 0.105 nan 8.280 nan 0.000 0.551 294 Y N -3.253 117.236 120.300 0.315 0.000 2.526 294 Y HA -0.011 4.539 4.550 -0.001 0.000 0.265 294 Y C 1.889 177.918 175.900 0.216 0.000 1.092 294 Y CA -0.395 57.848 58.100 0.239 0.000 1.277 294 Y CB -0.739 37.876 38.460 0.259 0.000 1.228 294 Y HN 0.161 nan 8.280 nan 0.000 0.507 295 Y N 0.801 121.234 120.300 0.222 0.000 2.373 295 Y HA -0.011 4.538 4.550 -0.001 0.000 0.293 295 Y C 1.053 177.010 175.900 0.094 0.000 1.129 295 Y CA 1.250 59.443 58.100 0.154 0.000 1.226 295 Y CB -0.517 38.021 38.460 0.130 0.000 1.000 295 Y HN 0.189 nan 8.280 nan 0.000 0.549 296 D N -1.613 118.453 120.400 -0.557 0.000 2.469 296 D HA 0.207 4.846 4.640 -0.001 0.000 0.213 296 D C 1.755 177.897 176.300 -0.263 0.000 1.135 296 D CA 0.216 53.850 54.000 -0.610 0.000 0.834 296 D CB -0.057 40.131 40.800 -1.020 0.000 1.009 296 D HN 0.449 nan 8.370 nan 0.000 0.507 297 G N 1.170 109.890 108.800 -0.133 0.000 2.184 297 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.264 297 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.264 297 G C 1.025 175.870 174.900 -0.091 0.000 0.975 297 G CA 0.627 45.684 45.100 -0.071 0.000 0.642 297 G HN 0.458 nan 8.290 nan 0.000 0.536 298 K N -0.603 119.717 120.400 -0.133 0.000 2.393 298 K HA 0.423 4.743 4.320 -0.001 0.000 0.193 298 K C 1.120 177.635 176.600 -0.140 0.000 1.026 298 K CA 0.385 56.593 56.287 -0.132 0.000 1.064 298 K CB 0.452 32.864 32.500 -0.147 0.000 0.833 298 K HN 0.521 nan 8.250 nan 0.000 0.521 302 I N 1.396 122.042 120.570 0.128 0.000 2.618 302 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 302 I C 0.233 176.409 176.117 0.099 0.000 1.146 302 I CA 0.308 61.679 61.300 0.119 0.000 1.425 302 I CB 0.320 38.380 38.000 0.101 0.000 1.383 302 I HN 0.468 nan 8.210 nan 0.000 0.562 303 D N 5.592 126.058 120.400 0.110 0.000 2.455 303 D HA 0.002 4.642 4.640 -0.001 0.000 0.234 303 D C 1.233 177.592 176.300 0.098 0.000 1.224 303 D CA -0.075 53.989 54.000 0.107 0.000 0.999 303 D CB 0.606 41.489 40.800 0.139 0.000 1.072 303 D HN 0.658 nan 8.370 nan 0.000 0.514 304 T N 0.145 114.749 114.554 0.083 0.000 3.081 304 T HA -0.016 4.333 4.350 -0.001 0.000 0.255 304 T C 1.599 176.343 174.700 0.073 0.000 1.113 304 T CA 0.217 62.363 62.100 0.077 0.000 1.082 304 T CB 0.299 69.207 68.868 0.065 0.000 0.939 304 T HN 0.266 nan 8.240 nan 0.000 0.506 305 K N 1.119 121.564 120.400 0.074 0.000 2.076 305 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 305 K C 1.390 178.035 176.600 0.075 0.000 1.051 305 K CA 1.183 57.512 56.287 0.070 0.000 0.949 305 K CB 0.152 32.695 32.500 0.071 0.000 0.726 305 K HN 0.312 nan 8.250 nan 0.000 0.443 306 S N -1.054 114.698 115.700 0.086 0.000 2.733 306 S HA 0.217 4.687 4.470 -0.001 0.000 0.270 306 S C 0.252 174.907 174.600 0.092 0.000 1.062 306 S CA -0.270 57.982 58.200 0.086 0.000 1.256 306 S CB 1.404 64.659 63.200 0.091 0.000 1.187 306 S HN 0.443 nan 8.310 nan 0.000 0.666 307 G N 1.528 110.389 108.800 0.101 0.000 2.510 307 G HA2 0.589 4.549 3.960 -0.001 0.000 0.280 307 G HA3 0.589 4.549 3.960 -0.001 0.000 0.280 307 G C 0.102 175.057 174.900 0.091 0.000 1.386 307 G CA -0.565 44.597 45.100 0.103 0.000 1.047 307 G HN 0.193 nan 8.290 nan 0.000 0.527 311 K N 2.946 123.428 120.400 0.137 0.000 2.201 311 K HA 0.418 4.738 4.320 -0.001 0.000 0.278 311 K C -1.920 174.773 176.600 0.157 0.000 1.027 311 K CA -2.103 54.284 56.287 0.166 0.000 0.909 311 K CB 1.218 33.865 32.500 0.245 0.000 1.062 311 K HN 0.016 nan 8.250 nan 0.000 0.465 312 P HA -0.224 nan 4.420 nan 0.000 0.216 312 P C 0.127 177.417 177.300 -0.017 0.000 1.157 312 P CA 1.543 64.668 63.100 0.042 0.000 0.880 312 P CB 0.242 31.959 31.700 0.028 0.000 0.791 313 D N -2.109 118.253 120.400 -0.064 0.000 2.348 313 D HA -0.085 4.554 4.640 -0.001 0.000 0.216 313 D C 0.712 176.586 176.300 -0.710 0.000 0.970 313 D CA 0.903 54.681 54.000 -0.369 0.000 0.889 313 D CB -0.510 40.004 40.800 -0.477 0.000 0.912 313 D HN 0.382 nan 8.370 nan 0.000 0.524 314 Y N -0.656 119.663 120.300 0.032 0.000 2.706 314 Y HA 0.208 4.758 4.550 -0.001 0.000 0.255 314 Y C 0.695 176.618 175.900 0.039 0.000 1.163 314 Y CA -0.355 57.768 58.100 0.039 0.000 1.174 314 Y CB 0.438 38.929 38.460 0.051 0.000 1.200 314 Y HN -0.120 nan 8.280 nan 0.000 0.544 315 S N -1.163 114.578 115.700 0.069 0.000 3.025 315 S HA 0.324 4.794 4.470 -0.001 0.000 0.251 315 S C -0.443 174.164 174.600 0.011 0.000 0.954 315 S CA -0.490 57.743 58.200 0.056 0.000 1.092 315 S CB -0.785 62.458 63.200 0.071 0.000 1.079 315 S HN 0.169 nan 8.310 nan 0.000 0.543 316 L N 1.910 123.120 121.223 -0.023 0.000 2.455 316 L HA 0.380 4.720 4.340 -0.001 0.000 0.272 316 L C 1.806 178.661 176.870 -0.026 0.000 1.174 316 L CA -0.103 54.716 54.840 -0.035 0.000 0.869 316 L CB 0.468 42.489 42.059 -0.063 0.000 1.130 316 L HN 0.458 nan 8.230 nan 0.000 0.474 317 A N 2.121 124.927 122.820 -0.023 0.000 2.024 317 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 317 A C 1.901 179.465 177.584 -0.033 0.000 1.164 317 A CA 2.078 54.101 52.037 -0.023 0.000 0.643 317 A CB -0.675 18.314 19.000 -0.018 0.000 0.806 317 A HN 0.869 nan 8.150 nan 0.000 0.451 318 T N -2.812 111.720 114.554 -0.036 0.000 3.122 318 T HA 0.118 4.468 4.350 -0.001 0.000 0.250 318 T C 0.312 174.985 174.700 -0.046 0.000 1.067 318 T CA 0.128 62.204 62.100 -0.041 0.000 0.966 318 T CB -0.211 68.635 68.868 -0.036 0.000 1.002 318 T HN 0.313 nan 8.240 nan 0.000 0.542 319 D N 1.906 122.279 120.400 -0.045 0.000 2.417 319 D HA 0.107 4.747 4.640 -0.001 0.000 0.250 319 D C 0.965 177.228 176.300 -0.063 0.000 1.166 319 D CA 0.011 53.984 54.000 -0.044 0.000 0.881 319 D CB 1.165 41.947 40.800 -0.029 0.000 1.164 319 D HN 0.205 nan 8.370 nan 0.000 0.467 320 K N 2.976 123.334 120.400 -0.069 0.000 2.103 320 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 320 K C 1.934 178.407 176.600 -0.211 0.000 1.048 320 K CA 1.134 57.350 56.287 -0.119 0.000 0.930 320 K CB 0.197 32.644 32.500 -0.088 0.000 0.716 320 K HN 0.398 nan 8.250 nan 0.000 0.444 321 R N 0.245 120.670 120.500 -0.125 0.000 2.115 321 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 321 R C 2.207 178.449 176.300 -0.096 0.000 1.100 321 R CA 0.759 56.801 56.100 -0.097 0.000 0.980 321 R CB -0.128 30.261 30.300 0.149 0.000 0.875 321 R HN 0.100 nan 8.270 nan 0.000 0.445 322 I N 0.956 121.494 120.570 -0.052 0.000 2.202 322 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 322 I C 2.319 178.381 176.117 -0.091 0.000 1.091 322 I CA 1.384 62.668 61.300 -0.028 0.000 1.368 322 I CB -0.833 37.163 38.000 -0.006 0.000 1.058 322 I HN 0.122 nan 8.210 nan 0.000 0.410 323 I N 1.049 121.539 120.570 -0.133 0.000 2.163 323 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 323 I C 2.677 178.658 176.117 -0.226 0.000 1.085 323 I CA 1.635 62.847 61.300 -0.146 0.000 1.347 323 I CB -0.426 37.493 38.000 -0.136 0.000 1.044 323 I HN 0.140 nan 8.210 nan 0.000 0.408 324 A N 0.079 122.634 122.820 -0.442 0.000 1.898 324 A HA -0.054 4.266 4.320 -0.001 0.000 0.214 324 A C 1.720 178.999 177.584 -0.509 0.000 1.183 324 A CA 1.349 52.983 52.037 -0.671 0.000 0.622 324 A CB -0.384 17.824 19.000 -1.320 0.000 0.824 324 A HN 0.401 nan 8.150 nan 0.000 0.444 325 F N -1.007 118.891 119.950 -0.086 0.000 2.746 325 F HA 0.331 4.857 4.527 -0.001 0.000 0.313 325 F C 0.827 176.584 175.800 -0.071 0.000 1.095 325 F CA -0.436 57.493 58.000 -0.118 0.000 1.224 325 F CB 0.193 39.094 39.000 -0.165 0.000 1.060 325 F HN -0.035 nan 8.300 nan 0.000 0.584 326 K N 1.971 122.424 120.400 0.088 0.000 2.183 326 K HA 0.445 4.764 4.320 -0.001 0.000 0.272 326 K C 0.514 177.140 176.600 0.042 0.000 1.113 326 K CA -0.176 56.151 56.287 0.067 0.000 0.949 326 K CB -0.152 32.379 32.500 0.052 0.000 1.365 326 K HN 0.222 nan 8.250 nan 0.000 0.420 327 G N 2.927 111.758 108.800 0.052 0.000 2.537 327 G HA2 0.069 4.029 3.960 -0.001 0.000 0.273 327 G HA3 0.069 4.029 3.960 -0.001 0.000 0.273 327 G C -0.702 174.217 174.900 0.032 0.000 1.189 327 G CA -0.630 44.493 45.100 0.039 0.000 0.881 327 G HN 0.681 nan 8.290 nan 0.000 0.535 328 E N 0.850 121.064 120.200 0.023 0.000 2.502 328 E HA 0.028 4.378 4.350 -0.001 0.000 0.261 328 E C -0.018 176.594 176.600 0.021 0.000 0.974 328 E CA 0.372 56.783 56.400 0.018 0.000 0.936 328 E CB 0.392 30.099 29.700 0.012 0.000 0.926 328 E HN 0.501 nan 8.360 nan 0.000 0.459 329 K N 2.528 122.940 120.400 0.019 0.000 3.281 329 K HA -0.231 4.088 4.320 -0.001 0.000 0.295 329 K C -0.622 175.994 176.600 0.027 0.000 1.233 329 K CA 1.017 57.315 56.287 0.017 0.000 0.866 329 K CB -1.493 31.011 32.500 0.006 0.000 1.265 329 K HN 0.797 nan 8.250 nan 0.000 0.482 330 D N -1.486 118.936 120.400 0.038 0.000 3.041 330 D HA -0.184 4.456 4.640 -0.001 0.000 0.220 330 D C -0.197 176.145 176.300 0.070 0.000 1.157 330 D CA 1.057 55.089 54.000 0.053 0.000 0.876 330 D CB -1.223 39.608 40.800 0.052 0.000 1.107 330 D HN 0.200 nan 8.370 nan 0.000 0.422 331 L N 0.421 121.684 121.223 0.068 0.000 2.416 331 L HA 0.241 4.581 4.340 -0.001 0.000 0.272 331 L C 0.915 177.844 176.870 0.099 0.000 1.161 331 L CA -0.043 54.855 54.840 0.097 0.000 0.845 331 L CB 0.311 42.419 42.059 0.081 0.000 1.119 331 L HN 0.122 nan 8.230 nan 0.000 0.464 335 F N 2.469 122.305 119.950 -0.191 0.000 2.307 335 F HA 0.255 4.782 4.527 -0.001 0.000 0.369 335 F C 0.668 176.552 175.800 0.140 0.000 1.076 335 F CA -0.370 57.656 58.000 0.043 0.000 1.149 335 F CB 1.428 40.504 39.000 0.127 0.000 1.410 335 F HN 0.094 nan 8.300 nan 0.000 0.481 336 T N -3.583 111.116 114.554 0.243 0.000 3.091 336 T HA 0.086 4.436 4.350 -0.001 0.000 0.277 336 T C 0.027 174.839 174.700 0.186 0.000 0.996 336 T CA -0.274 61.980 62.100 0.257 0.000 0.897 336 T CB -0.115 68.881 68.868 0.215 0.000 1.109 336 T HN 0.213 nan 8.240 nan 0.000 0.534 337 D N 1.802 122.295 120.400 0.155 0.000 2.522 337 D HA 0.564 5.204 4.640 -0.001 0.000 0.218 337 D C 1.172 177.467 176.300 -0.009 0.000 1.149 337 D CA -0.369 53.682 54.000 0.085 0.000 0.981 337 D CB 0.675 41.549 40.800 0.124 0.000 1.041 337 D HN 0.317 nan 8.370 nan 0.000 0.518 338 A N 3.940 126.653 122.820 -0.178 0.000 2.123 338 A HA -0.024 4.295 4.320 -0.001 0.000 0.214 338 A C 2.016 179.456 177.584 -0.240 0.000 1.152 338 A CA 0.488 52.303 52.037 -0.370 0.000 0.728 338 A CB -0.120 18.213 19.000 -1.111 0.000 0.814 338 A HN 0.471 nan 8.150 nan 0.000 0.464 339 K N 0.021 120.334 120.400 -0.144 0.000 2.001 339 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 339 K C 2.096 178.676 176.600 -0.033 0.000 1.048 339 K CA 2.072 58.319 56.287 -0.066 0.000 0.932 339 K CB -0.176 32.315 32.500 -0.016 0.000 0.715 339 K HN 0.571 nan 8.250 nan 0.000 0.437 340 T N -2.482 112.068 114.554 -0.007 0.000 3.040 340 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 340 T C 0.379 175.080 174.700 0.001 0.000 1.064 340 T CA 0.305 62.413 62.100 0.013 0.000 1.110 340 T CB 0.022 68.919 68.868 0.047 0.000 0.921 340 T HN 0.307 nan 8.240 nan 0.000 0.480 341 K N 0.593 120.990 120.400 -0.006 0.000 3.209 341 K HA -0.143 4.177 4.320 -0.001 0.000 0.289 341 K C 0.685 177.274 176.600 -0.019 0.000 1.191 341 K CA 0.752 57.032 56.287 -0.011 0.000 0.851 341 K CB -2.316 30.167 32.500 -0.029 0.000 1.242 341 K HN 0.413 nan 8.250 nan 0.000 0.480 342 L N 0.882 122.091 121.223 -0.024 0.000 2.554 342 L HA -0.012 4.327 4.340 -0.001 0.000 0.226 342 L C 0.943 177.600 176.870 -0.354 0.000 1.137 342 L CA 0.415 55.192 54.840 -0.104 0.000 0.863 342 L CB -0.049 41.992 42.059 -0.030 0.000 0.985 342 L HN 0.253 nan 8.230 nan 0.000 0.451 343 Q N 0.033 119.709 119.800 -0.207 0.000 2.311 343 Q HA -0.042 4.297 4.340 -0.001 0.000 0.272 343 Q C -0.900 175.141 176.000 0.068 0.000 1.012 343 Q CA -0.197 55.505 55.803 -0.167 0.000 0.891 343 Q CB 0.510 29.427 28.738 0.298 0.000 1.201 343 Q HN 0.086 nan 8.270 nan 0.000 0.391 344 W N 1.918 123.088 121.300 -0.217 0.000 2.158 344 W HA 0.158 4.818 4.660 -0.000 0.000 0.339 344 W C -0.231 176.275 176.519 -0.022 0.000 1.294 344 W CA -0.741 56.546 57.345 -0.097 0.000 1.231 344 W CB 0.235 29.695 29.460 0.001 0.000 1.143 344 W HN 0.271 nan 8.180 nan 0.000 0.571 345 V N 6.136 126.049 119.914 -0.002 0.000 2.368 345 V HA 0.172 4.292 4.120 -0.001 0.000 0.266 345 V C -1.746 174.289 176.094 -0.098 0.000 1.045 345 V CA -1.853 60.304 62.300 -0.239 0.000 0.899 345 V CB 0.629 32.101 31.823 -0.584 0.000 1.006 345 V HN 0.240 nan 8.190 nan 0.000 0.470 346 P HA 0.284 nan 4.420 nan 0.000 0.287 346 P C 0.438 177.864 177.300 0.211 0.000 1.307 346 P CA -0.152 63.062 63.100 0.189 0.000 0.777 346 P CB 1.614 33.501 31.700 0.312 0.000 0.883 347 I N 2.827 123.432 120.570 0.059 0.000 2.364 347 I HA 0.103 4.272 4.170 -0.001 0.000 0.241 347 I C 0.818 176.884 176.117 -0.084 0.000 1.082 347 I CA 1.134 62.413 61.300 -0.036 0.000 1.401 347 I CB -0.765 37.124 38.000 -0.185 0.000 1.126 347 I HN 0.121 nan 8.210 nan 0.000 0.429 348 F N 2.336 122.441 119.950 0.258 0.000 2.518 348 F HA 0.544 5.071 4.527 -0.001 0.000 0.323 348 F C 0.509 176.398 175.800 0.149 0.000 1.129 348 F CA -1.157 56.941 58.000 0.163 0.000 0.920 348 F CB 1.065 40.149 39.000 0.140 0.000 1.160 348 F HN 0.034 nan 8.300 nan 0.000 0.440 349 R N 1.175 121.889 120.500 0.356 0.000 2.836 349 R HA 0.441 4.780 4.340 -0.001 0.000 0.269 349 R C -0.290 176.173 176.300 0.271 0.000 1.010 349 R CA -0.748 55.521 56.100 0.280 0.000 0.930 349 R CB 0.856 31.346 30.300 0.316 0.000 1.218 349 R HN 0.527 nan 8.270 nan 0.000 0.473 350 Y N 1.174 121.518 120.300 0.074 0.000 2.333 350 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 350 Y C 2.179 178.173 175.900 0.157 0.000 1.144 350 Y CA 1.962 60.099 58.100 0.062 0.000 1.228 350 Y CB -0.389 38.121 38.460 0.084 0.000 0.985 350 Y HN 0.852 nan 8.280 nan 0.000 0.542 351 A N -0.077 122.846 122.820 0.171 0.000 1.978 351 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 351 A C 2.273 180.014 177.584 0.262 0.000 1.170 351 A CA 1.862 53.985 52.037 0.144 0.000 0.636 351 A CB -0.754 18.355 19.000 0.181 0.000 0.810 351 A HN 0.609 nan 8.150 nan 0.000 0.448 352 E N -0.616 119.811 120.200 0.378 0.000 2.072 352 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 352 E C 1.985 178.588 176.600 0.004 0.000 0.985 352 E CA 1.595 58.051 56.400 0.094 0.000 0.801 352 E CB -0.159 29.426 29.700 -0.192 0.000 0.750 352 E HN 0.600 nan 8.360 nan 0.000 0.452 353 T N 1.881 116.421 114.554 -0.023 0.000 2.653 353 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 353 T C 1.949 176.602 174.700 -0.079 0.000 1.035 353 T CA 1.489 63.559 62.100 -0.051 0.000 1.154 353 T CB -0.293 68.587 68.868 0.019 0.000 0.862 353 T HN 0.162 nan 8.240 nan 0.000 0.441 354 L N 0.061 121.168 121.223 -0.194 0.000 2.027 354 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 354 L C 2.569 179.435 176.870 -0.007 0.000 1.074 354 L CA 1.108 55.865 54.840 -0.139 0.000 0.745 354 L CB -0.547 41.367 42.059 -0.241 0.000 0.898 354 L HN 0.236 nan 8.230 nan 0.000 0.433 355 L N -0.668 120.580 121.223 0.043 0.000 2.156 355 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 355 L C 2.184 179.108 176.870 0.089 0.000 1.095 355 L CA 0.747 55.643 54.840 0.093 0.000 0.770 355 L CB -0.554 41.611 42.059 0.177 0.000 0.914 355 L HN 0.266 nan 8.230 nan 0.000 0.439 356 D N 0.396 120.835 120.400 0.065 0.000 2.097 356 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 356 D C 2.400 178.756 176.300 0.093 0.000 0.989 356 D CA 1.173 55.215 54.000 0.070 0.000 0.827 356 D CB -0.227 40.586 40.800 0.023 0.000 0.966 356 D HN 0.208 nan 8.370 nan 0.000 0.456 357 L N 0.737 122.015 121.223 0.092 0.000 2.042 357 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 357 L C 2.528 179.531 176.870 0.222 0.000 1.076 357 L CA 1.223 56.160 54.840 0.162 0.000 0.749 357 L CB -0.446 41.729 42.059 0.193 0.000 0.893 357 L HN -0.012 nan 8.230 nan 0.000 0.432 358 A N -0.155 122.747 122.820 0.137 0.000 1.883 358 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 358 A C 2.277 179.898 177.584 0.063 0.000 1.186 358 A CA 2.085 54.181 52.037 0.100 0.000 0.624 358 A CB -0.593 18.435 19.000 0.046 0.000 0.822 358 A HN 0.519 nan 8.150 nan 0.000 0.444 359 E N -0.617 119.613 120.200 0.049 0.000 2.077 359 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 359 E C 2.013 178.525 176.600 -0.146 0.000 0.989 359 E CA 1.582 57.974 56.400 -0.014 0.000 0.800 359 E CB -0.326 29.438 29.700 0.105 0.000 0.746 359 E HN 0.630 nan 8.360 nan 0.000 0.452 360 C N 0.230 119.516 119.300 -0.023 0.000 2.413 360 C HA -0.147 4.313 4.460 -0.001 0.000 0.276 360 C C 2.472 177.343 174.990 -0.197 0.000 1.236 360 C CA 0.739 59.726 59.018 -0.051 0.000 1.735 360 C CB -1.316 26.457 27.740 0.055 0.000 2.031 360 C HN 0.538 nan 8.230 nan 0.000 0.474 361 Y N 1.270 121.523 120.300 -0.079 0.000 2.293 361 Y HA -0.044 4.505 4.550 -0.001 0.000 0.291 361 Y C 2.622 178.438 175.900 -0.140 0.000 1.137 361 Y CA 1.301 59.353 58.100 -0.081 0.000 1.202 361 Y CB -0.692 37.742 38.460 -0.044 0.000 0.990 361 Y HN 0.275 nan 8.280 nan 0.000 0.537 362 A N -0.120 122.673 122.820 -0.045 0.000 2.070 362 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 362 A C 1.782 179.224 177.584 -0.237 0.000 1.159 362 A CA 1.508 53.467 52.037 -0.130 0.000 0.656 362 A CB -0.458 18.445 19.000 -0.162 0.000 0.800 362 A HN 0.427 nan 8.150 nan 0.000 0.453 363 N N -0.604 117.836 118.700 -0.432 0.000 2.322 363 N HA 0.034 4.774 4.740 -0.001 0.000 0.194 363 N C 0.040 175.334 175.510 -0.359 0.000 1.126 363 N CA 0.293 52.972 53.050 -0.619 0.000 0.845 363 N CB 0.264 37.774 38.487 -1.628 0.000 0.976 363 N HN 0.512 nan 8.380 nan 0.000 0.475 364 K N 0.859 121.148 120.400 -0.184 0.000 2.292 364 K HA 0.451 4.770 4.320 -0.001 0.000 0.257 364 K C -0.801 175.791 176.600 -0.014 0.000 0.940 364 K CA -0.552 55.698 56.287 -0.061 0.000 0.811 364 K CB 1.799 34.265 32.500 -0.057 0.000 1.120 364 K HN -0.123 nan 8.250 nan 0.000 0.428 365 A N 2.471 125.293 122.820 0.003 0.000 2.566 365 A HA 0.335 4.655 4.320 -0.001 0.000 0.245 365 A C 1.167 178.767 177.584 0.026 0.000 1.056 365 A CA 1.146 53.190 52.037 0.011 0.000 0.757 365 A CB -0.763 18.247 19.000 0.016 0.000 0.979 365 A HN 1.172 nan 8.150 nan 0.000 0.508 366 G N 1.645 110.459 108.800 0.022 0.000 2.179 366 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.260 366 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.260 366 G C 1.123 176.054 174.900 0.053 0.000 0.977 366 G CA 0.777 45.896 45.100 0.031 0.000 0.641 366 G HN 1.924 nan 8.290 nan 0.000 0.533 367 G N -0.388 108.459 108.800 0.078 0.000 2.985 367 G HA2 0.357 4.317 3.960 -0.001 0.000 0.209 367 G HA3 0.357 4.317 3.960 -0.001 0.000 0.209 367 G C 1.093 176.030 174.900 0.063 0.000 1.165 367 G CA 1.060 46.254 45.100 0.157 0.000 0.776 367 G HN 0.563 nan 8.290 nan 0.000 0.541 368 E N 0.718 120.924 120.200 0.010 0.000 2.072 368 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 368 E C 2.874 179.449 176.600 -0.042 0.000 0.985 368 E CA 0.811 57.199 56.400 -0.020 0.000 0.801 368 E CB -0.069 29.615 29.700 -0.027 0.000 0.750 368 E HN 0.387 nan 8.360 nan 0.000 0.452 369 A N 0.928 123.720 122.820 -0.047 0.000 1.908 369 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 369 A C 2.381 179.900 177.584 -0.107 0.000 1.181 369 A CA 2.067 54.066 52.037 -0.064 0.000 0.627 369 A CB -0.921 18.046 19.000 -0.054 0.000 0.818 369 A HN 0.190 nan 8.150 nan 0.000 0.445 370 T N 0.156 114.605 114.554 -0.174 0.000 2.777 370 T HA 0.038 4.387 4.350 -0.001 0.000 0.266 370 T C 2.239 176.786 174.700 -0.255 0.000 1.040 370 T CA 1.452 63.356 62.100 -0.328 0.000 1.141 370 T CB -0.461 67.958 68.868 -0.749 0.000 0.868 370 T HN 0.610 nan 8.240 nan 0.000 0.444 371 A N 1.957 124.693 122.820 -0.141 0.000 1.908 371 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 371 A C 2.253 179.807 177.584 -0.051 0.000 1.181 371 A CA 1.750 53.761 52.037 -0.044 0.000 0.627 371 A CB -0.474 18.524 19.000 -0.004 0.000 0.818 371 A HN 0.475 nan 8.150 nan 0.000 0.445 372 K N -0.538 119.828 120.400 -0.058 0.000 2.057 372 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 372 K C 2.457 179.031 176.600 -0.043 0.000 1.049 372 K CA 1.396 57.657 56.287 -0.044 0.000 0.931 372 K CB -0.243 32.233 32.500 -0.041 0.000 0.714 372 K HN 0.448 nan 8.250 nan 0.000 0.440 373 S N 0.946 116.609 115.700 -0.063 0.000 2.368 373 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 373 S C 1.910 176.484 174.600 -0.044 0.000 1.029 373 S CA 0.872 59.039 58.200 -0.055 0.000 0.988 373 S CB -0.171 62.985 63.200 -0.073 0.000 0.838 373 S HN 0.176 nan 8.310 nan 0.000 0.462 374 L N 0.743 121.932 121.223 -0.056 0.000 2.027 374 L HA -0.060 4.280 4.340 -0.001 0.000 0.206 374 L C 2.500 179.362 176.870 -0.013 0.000 1.074 374 L CA 1.015 55.834 54.840 -0.035 0.000 0.745 374 L CB -0.619 41.424 42.059 -0.027 0.000 0.898 374 L HN 0.345 nan 8.230 nan 0.000 0.433 375 L N 0.374 121.594 121.223 -0.005 0.000 2.012 375 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 375 L C 2.543 179.422 176.870 0.015 0.000 1.073 375 L CA 1.889 56.737 54.840 0.014 0.000 0.748 375 L CB -0.649 41.417 42.059 0.012 0.000 0.891 375 L HN 0.144 nan 8.230 nan 0.000 0.431 376 K N -1.111 119.290 120.400 0.001 0.000 2.063 376 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 376 K C 2.112 178.716 176.600 0.007 0.000 1.048 376 K CA 1.793 58.081 56.287 0.002 0.000 0.928 376 K CB -0.105 32.391 32.500 -0.007 0.000 0.713 376 K HN 0.542 nan 8.250 nan 0.000 0.442 377 Q N -0.191 119.613 119.800 0.006 0.000 2.061 377 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 377 Q C 2.118 178.130 176.000 0.020 0.000 0.984 377 Q CA 1.796 57.608 55.803 0.014 0.000 0.846 377 Q CB 0.013 28.757 28.738 0.010 0.000 0.902 377 Q HN 0.168 nan 8.270 nan 0.000 0.421 378 V N 0.541 120.465 119.914 0.017 0.000 2.323 378 V HA -0.230 3.890 4.120 -0.001 0.000 0.244 378 V C 2.302 178.419 176.094 0.037 0.000 1.041 378 V CA 1.900 64.218 62.300 0.030 0.000 1.025 378 V CB -0.558 31.291 31.823 0.043 0.000 0.656 378 V HN 0.295 nan 8.190 nan 0.000 0.451 379 R N 0.477 121.001 120.500 0.039 0.000 2.081 379 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 379 R C 2.310 178.619 176.300 0.016 0.000 1.131 379 R CA 1.686 57.807 56.100 0.036 0.000 0.960 379 R CB -0.766 29.556 30.300 0.036 0.000 0.856 379 R HN 0.525 nan 8.270 nan 0.000 0.436 380 G N 0.926 109.733 108.800 0.012 0.000 2.448 380 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 380 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 380 G C 1.476 176.382 174.900 0.011 0.000 1.127 380 G CA 0.254 45.358 45.100 0.006 0.000 0.766 380 G HN 0.218 nan 8.290 nan 0.000 0.552 381 R N 0.592 121.104 120.500 0.021 0.000 2.120 381 R HA -0.019 4.321 4.340 -0.001 0.000 0.234 381 R C 1.918 178.227 176.300 0.014 0.000 1.123 381 R CA 1.778 57.893 56.100 0.025 0.000 0.975 381 R CB -0.274 30.051 30.300 0.042 0.000 0.866 381 R HN 0.347 nan 8.270 nan 0.000 0.446 382 S N -0.953 114.753 115.700 0.011 0.000 2.506 382 S HA 0.183 4.653 4.470 -0.001 0.000 0.219 382 S C -0.025 174.566 174.600 -0.016 0.000 1.031 382 S CA -0.260 57.940 58.200 -0.001 0.000 0.911 382 S CB 1.248 64.456 63.200 0.013 0.000 0.812 382 S HN -0.004 nan 8.310 nan 0.000 0.497 383 V N 2.948 122.853 119.914 -0.016 0.000 2.483 383 V HA 0.330 4.449 4.120 -0.001 0.000 0.297 383 V C -0.930 175.148 176.094 -0.027 0.000 1.027 383 V CA -1.183 61.099 62.300 -0.030 0.000 0.855 383 V CB 1.669 33.464 31.823 -0.046 0.000 0.995 383 V HN 0.159 nan 8.190 nan 0.000 0.424 384 D N 3.898 124.281 120.400 -0.028 0.000 2.434 384 D HA 0.273 4.913 4.640 -0.001 0.000 0.252 384 D C 1.092 177.377 176.300 -0.026 0.000 1.185 384 D CA 0.697 54.683 54.000 -0.024 0.000 0.886 384 D CB 1.839 42.624 40.800 -0.024 0.000 1.148 384 D HN 0.633 nan 8.370 nan 0.000 0.483 385 A N 4.325 127.133 122.820 -0.021 0.000 1.898 385 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 385 A C 2.161 179.732 177.584 -0.022 0.000 1.181 385 A CA 1.644 53.669 52.037 -0.021 0.000 0.620 385 A CB -0.825 18.165 19.000 -0.015 0.000 0.819 385 A HN 0.698 nan 8.150 nan 0.000 0.442 386 A N -0.418 122.390 122.820 -0.019 0.000 1.978 386 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 386 A C 2.048 179.619 177.584 -0.020 0.000 1.170 386 A CA 2.282 54.309 52.037 -0.018 0.000 0.636 386 A CB -0.912 18.079 19.000 -0.015 0.000 0.810 386 A HN 0.885 nan 8.150 nan 0.000 0.448 387 T N -3.361 111.178 114.554 -0.024 0.000 3.182 387 T HA 0.229 4.578 4.350 -0.001 0.000 0.277 387 T C -0.156 174.523 174.700 -0.035 0.000 1.013 387 T CA -0.029 62.055 62.100 -0.027 0.000 0.900 387 T CB -0.078 68.775 68.868 -0.026 0.000 1.098 387 T HN 0.187 nan 8.240 nan 0.000 0.543 388 D N 3.168 123.545 120.400 -0.039 0.000 2.348 388 D HA 0.229 4.869 4.640 -0.001 0.000 0.253 388 D C -1.036 175.233 176.300 -0.051 0.000 1.161 388 D CA -2.025 51.943 54.000 -0.053 0.000 0.876 388 D CB 1.934 42.703 40.800 -0.053 0.000 1.160 388 D HN 0.058 nan 8.370 nan 0.000 0.459 389 P HA 0.002 nan 4.420 nan 0.000 0.226 389 P C 0.409 177.680 177.300 -0.049 0.000 1.153 389 P CA 0.020 63.090 63.100 -0.051 0.000 0.777 389 P CB 0.256 31.923 31.700 -0.055 0.000 0.794 390 L N 1.205 122.390 121.223 -0.064 0.000 2.265 390 L HA 0.366 4.705 4.340 -0.001 0.000 0.288 390 L C -0.037 176.814 176.870 -0.031 0.000 1.058 390 L CA -0.524 54.288 54.840 -0.046 0.000 0.809 390 L CB 0.203 42.224 42.059 -0.063 0.000 1.179 390 L HN -0.248 nan 8.230 nan 0.000 0.429 391 N N 5.510 124.198 118.700 -0.019 0.000 2.602 391 N HA 0.154 4.894 4.740 -0.001 0.000 0.238 391 N C 1.083 176.585 175.510 -0.013 0.000 1.084 391 N CA 0.046 53.086 53.050 -0.017 0.000 0.952 391 N CB 0.308 38.786 38.487 -0.014 0.000 1.244 391 N HN 0.763 nan 8.380 nan 0.000 0.512 392 I N 1.000 121.562 120.570 -0.013 0.000 2.264 392 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 392 I C 1.145 177.252 176.117 -0.016 0.000 1.111 392 I CA 0.936 62.229 61.300 -0.012 0.000 1.382 392 I CB 0.062 38.057 38.000 -0.010 0.000 1.060 392 I HN 0.371 nan 8.210 nan 0.000 0.418 393 D N 0.878 121.268 120.400 -0.017 0.000 2.265 393 D HA -0.151 4.489 4.640 -0.001 0.000 0.208 393 D C 1.450 177.740 176.300 -0.017 0.000 0.977 393 D CA 1.073 55.062 54.000 -0.018 0.000 0.871 393 D CB -0.350 40.440 40.800 -0.017 0.000 0.925 393 D HN 0.360 nan 8.370 nan 0.000 0.485 394 N N -0.097 118.594 118.700 -0.015 0.000 2.280 394 N HA 0.087 4.827 4.740 -0.001 0.000 0.192 394 N C 0.384 175.884 175.510 -0.016 0.000 1.109 394 N CA -0.032 53.009 53.050 -0.014 0.000 0.855 394 N CB 0.576 39.056 38.487 -0.011 0.000 0.974 394 N HN 0.221 nan 8.380 nan 0.000 0.482 395 L N 0.835 122.048 121.223 -0.018 0.000 2.439 395 L HA 0.189 4.529 4.340 -0.001 0.000 0.269 395 L C 0.776 177.629 176.870 -0.029 0.000 1.179 395 L CA 0.021 54.847 54.840 -0.023 0.000 0.828 395 L CB 0.630 42.674 42.059 -0.026 0.000 1.106 395 L HN 0.094 nan 8.230 nan 0.000 0.467 396 S N 0.442 116.123 115.700 -0.033 0.000 2.643 396 S HA 0.777 5.246 4.470 -0.001 0.000 0.270 396 S C 0.110 174.683 174.600 -0.045 0.000 1.166 396 S CA -0.316 57.861 58.200 -0.038 0.000 0.815 396 S CB 1.279 64.462 63.200 -0.028 0.000 1.139 396 S HN 1.113 nan 8.310 nan 0.000 0.472 397 G N 1.776 110.546 108.800 -0.050 0.000 2.684 397 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.332 397 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.332 397 G C 0.402 175.259 174.900 -0.071 0.000 1.306 397 G CA 1.223 46.291 45.100 -0.053 0.000 1.002 397 G HN 0.853 nan 8.290 nan 0.000 0.545 398 D N 0.818 121.187 120.400 -0.052 0.000 2.144 398 D HA 0.099 4.738 4.640 -0.001 0.000 0.199 398 D C 2.801 179.057 176.300 -0.073 0.000 0.984 398 D CA 2.048 56.015 54.000 -0.055 0.000 0.834 398 D CB -0.797 39.991 40.800 -0.020 0.000 0.955 398 D HN 0.708 nan 8.370 nan 0.000 0.465 399 A N 0.666 123.454 122.820 -0.052 0.000 1.933 399 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 399 A C 2.123 179.663 177.584 -0.073 0.000 1.175 399 A CA 0.965 52.975 52.037 -0.044 0.000 0.628 399 A CB -0.613 18.374 19.000 -0.021 0.000 0.814 399 A HN 0.246 nan 8.150 nan 0.000 0.444 400 L N -0.122 121.047 121.223 -0.090 0.000 2.027 400 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 400 L C 2.192 178.938 176.870 -0.207 0.000 1.074 400 L CA 2.248 57.021 54.840 -0.111 0.000 0.745 400 L CB -0.626 41.377 42.059 -0.094 0.000 0.898 400 L HN 0.332 nan 8.230 nan 0.000 0.433 401 K N -0.460 119.767 120.400 -0.289 0.000 2.063 401 K HA -0.262 4.058 4.320 -0.001 0.000 0.208 401 K C 2.096 178.170 176.600 -0.876 0.000 1.048 401 K CA 1.889 57.816 56.287 -0.601 0.000 0.928 401 K CB -0.234 31.943 32.500 -0.539 0.000 0.713 401 K HN 0.486 nan 8.250 nan 0.000 0.442 402 E N 0.660 120.588 120.200 -0.454 0.000 2.110 402 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 402 E C 1.885 178.391 176.600 -0.157 0.000 0.988 402 E CA 1.037 57.291 56.400 -0.242 0.000 0.804 402 E CB -0.019 29.646 29.700 -0.058 0.000 0.745 402 E HN 0.332 nan 8.360 nan 0.000 0.458 403 A N 0.697 123.453 122.820 -0.108 0.000 1.933 403 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 403 A C 2.116 179.695 177.584 -0.010 0.000 1.175 403 A CA 1.234 53.280 52.037 0.015 0.000 0.628 403 A CB -0.517 18.511 19.000 0.047 0.000 0.814 403 A HN 0.334 nan 8.150 nan 0.000 0.444 404 I N -1.602 118.897 120.570 -0.118 0.000 2.202 404 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 404 I C 2.305 178.455 176.117 0.055 0.000 1.091 404 I CA 1.110 62.378 61.300 -0.054 0.000 1.368 404 I CB -0.458 37.473 38.000 -0.116 0.000 1.058 404 I HN 0.352 nan 8.210 nan 0.000 0.410 405 Y N 1.066 121.359 120.300 -0.011 0.000 2.165 405 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 405 Y C 2.517 178.374 175.900 -0.071 0.000 1.155 405 Y CA 0.783 58.870 58.100 -0.023 0.000 1.164 405 Y CB -1.387 37.055 38.460 -0.030 0.000 0.978 405 Y HN 0.248 nan 8.280 nan 0.000 0.513 406 N N 0.182 118.858 118.700 -0.040 0.000 2.142 406 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 406 N C 1.890 177.216 175.510 -0.306 0.000 1.023 406 N CA 1.265 54.086 53.050 -0.382 0.000 0.852 406 N CB -0.355 37.548 38.487 -0.972 0.000 0.998 406 N HN 0.332 nan 8.380 nan 0.000 0.424 407 E N 1.197 121.375 120.200 -0.038 0.000 2.085 407 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 407 E C 1.774 178.468 176.600 0.157 0.000 0.994 407 E CA 1.218 57.715 56.400 0.161 0.000 0.801 407 E CB -0.060 29.756 29.700 0.194 0.000 0.743 407 E HN 0.140 nan 8.360 nan 0.000 0.453 408 K N 0.210 120.721 120.400 0.185 0.000 2.097 408 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 408 K C 2.058 178.827 176.600 0.281 0.000 1.049 408 K CA 1.332 57.802 56.287 0.306 0.000 0.933 408 K CB -0.022 32.637 32.500 0.265 0.000 0.717 408 K HN 0.012 nan 8.250 nan 0.000 0.442 409 R N -0.265 120.325 120.500 0.150 0.000 2.081 409 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 409 R C 2.220 178.591 176.300 0.118 0.000 1.131 409 R CA 1.474 57.645 56.100 0.118 0.000 0.960 409 R CB -0.452 29.871 30.300 0.038 0.000 0.856 409 R HN 0.180 nan 8.270 nan 0.000 0.436 410 L N 0.988 122.270 121.223 0.099 0.000 2.068 410 L HA -0.068 4.271 4.340 -0.001 0.000 0.204 410 L C 2.113 179.015 176.870 0.054 0.000 1.076 410 L CA 1.827 56.736 54.840 0.116 0.000 0.753 410 L CB -0.457 41.724 42.059 0.202 0.000 0.910 410 L HN -0.017 nan 8.230 nan 0.000 0.439 411 E N -0.453 119.744 120.200 -0.005 0.000 2.118 411 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 411 E C 1.179 177.433 176.600 -0.578 0.000 0.992 411 E CA 1.766 57.993 56.400 -0.288 0.000 0.804 411 E CB -0.189 29.278 29.700 -0.388 0.000 0.741 411 E HN 0.525 nan 8.360 nan 0.000 0.458 412 F N -0.272 119.748 119.950 0.118 0.000 2.708 412 F HA 0.323 4.850 4.527 -0.001 0.000 0.300 412 F C 0.455 176.315 175.800 0.099 0.000 1.118 412 F CA -0.648 57.423 58.000 0.118 0.000 1.307 412 F CB 0.070 39.144 39.000 0.123 0.000 0.986 412 F HN -0.065 nan 8.300 nan 0.000 0.522 413 I N 0.885 121.534 120.570 0.133 0.000 2.741 413 I HA 0.172 4.342 4.170 -0.001 0.000 0.288 413 I C 1.365 177.533 176.117 0.085 0.000 1.192 413 I CA 1.136 62.500 61.300 0.108 0.000 1.426 413 I CB 0.157 38.196 38.000 0.066 0.000 1.367 413 I HN 0.537 nan 8.210 nan 0.000 0.563 414 G N 5.046 113.936 108.800 0.151 0.000 2.162 414 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 414 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 414 G C 0.378 175.488 174.900 0.350 0.000 0.976 414 G CA 0.452 45.676 45.100 0.205 0.000 0.655 414 G HN 0.761 nan 8.290 nan 0.000 0.533 415 E N -0.349 120.025 120.200 0.289 0.000 2.736 415 E HA 0.438 4.788 4.350 -0.001 0.000 0.208 415 E C 1.386 177.905 176.600 -0.134 0.000 0.996 415 E CA 0.015 56.633 56.400 0.363 0.000 1.104 415 E CB 0.198 30.248 29.700 0.585 0.000 1.111 415 E HN 1.302 nan 8.360 nan 0.000 0.455 416 G N 1.080 109.578 108.800 -0.503 0.000 2.160 416 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 416 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 416 G C 0.581 175.345 174.900 -0.226 0.000 1.022 416 G CA 0.468 45.094 45.100 -0.790 0.000 0.741 416 G HN 0.434 nan 8.290 nan 0.000 0.508 417 I N -1.935 118.607 120.570 -0.047 0.000 4.398 417 I HA 0.156 4.326 4.170 -0.001 0.000 0.310 417 I C 2.371 178.520 176.117 0.054 0.000 1.232 417 I CA 0.287 61.584 61.300 -0.005 0.000 1.312 417 I CB 0.003 37.996 38.000 -0.012 0.000 1.347 417 I HN 0.119 nan 8.210 nan 0.000 0.454 418 R N 1.947 122.513 120.500 0.109 0.000 2.083 418 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 418 R C 2.031 178.406 176.300 0.126 0.000 1.137 418 R CA 2.203 58.373 56.100 0.118 0.000 0.951 418 R CB -1.179 29.208 30.300 0.145 0.000 0.851 418 R HN 0.325 nan 8.270 nan 0.000 0.434 419 G N -0.117 108.807 108.800 0.206 0.000 2.471 419 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.219 419 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.219 419 G C 1.465 176.505 174.900 0.235 0.000 1.125 419 G CA 0.840 46.127 45.100 0.311 0.000 0.775 419 G HN 0.369 nan 8.290 nan 0.000 0.548 420 I N 0.563 121.203 120.570 0.116 0.000 2.333 420 I HA -0.053 4.116 4.170 -0.001 0.000 0.246 420 I C 2.142 178.254 176.117 -0.009 0.000 1.106 420 I CA 0.810 62.105 61.300 -0.008 0.000 1.411 420 I CB -0.101 37.812 38.000 -0.146 0.000 1.082 420 I HN -0.018 nan 8.210 nan 0.000 0.420 421 D N 1.179 121.571 120.400 -0.012 0.000 2.117 421 D HA -0.015 4.624 4.640 -0.001 0.000 0.197 421 D C 1.250 177.483 176.300 -0.111 0.000 0.987 421 D CA 0.920 54.892 54.000 -0.048 0.000 0.829 421 D CB -0.102 40.672 40.800 -0.043 0.000 0.961 421 D HN 0.184 nan 8.370 nan 0.000 0.460 425 R N 1.607 122.124 120.500 0.028 0.000 2.323 425 R HA 0.150 4.489 4.340 -0.001 0.000 0.198 425 R C 0.512 176.843 176.300 0.051 0.000 0.988 425 R CA 0.837 56.955 56.100 0.030 0.000 1.041 425 R CB 0.446 30.702 30.300 -0.073 0.000 0.926 425 R HN 0.567 nan 8.270 nan 0.000 0.476 426 G N 1.955 110.809 108.800 0.089 0.000 2.198 426 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 426 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 426 G C -0.282 174.665 174.900 0.078 0.000 1.025 426 G CA 0.285 45.448 45.100 0.106 0.000 0.769 426 G HN 0.416 nan 8.290 nan 0.000 0.507 427 E N -0.342 119.882 120.200 0.040 0.000 2.349 427 E HA 0.459 4.808 4.350 -0.001 0.000 0.262 427 E C 0.262 176.911 176.600 0.081 0.000 1.088 427 E CA -0.870 55.551 56.400 0.036 0.000 0.899 427 E CB 0.532 30.178 29.700 -0.090 0.000 1.044 427 E HN 0.488 nan 8.360 nan 0.000 0.420 428 H N 0.543 119.595 119.070 -0.030 0.000 2.732 428 H HA 0.076 4.631 4.556 -0.001 0.000 0.351 428 H C -0.693 174.603 175.328 -0.053 0.000 1.090 428 H CA 0.078 56.160 56.048 0.056 0.000 1.431 428 H CB 0.086 29.884 29.762 0.061 0.000 1.447 428 H HN 0.283 nan 8.280 nan 0.000 0.582 429 F N 3.088 123.150 119.950 0.187 0.000 2.438 429 F HA 0.237 4.764 4.527 -0.001 0.000 0.360 429 F C 0.301 176.143 175.800 0.070 0.000 1.118 429 F CA -0.017 58.023 58.000 0.068 0.000 1.164 429 F CB 0.071 39.054 39.000 -0.027 0.000 1.131 429 F HN 0.263 nan 8.300 nan 0.000 0.527 430 I N 4.989 125.672 120.570 0.188 0.000 2.411 430 I HA 0.312 4.482 4.170 -0.001 0.000 0.284 430 I C -0.824 175.354 176.117 0.102 0.000 1.012 430 I CA -0.770 60.609 61.300 0.131 0.000 1.119 430 I CB 1.398 39.459 38.000 0.102 0.000 1.261 430 I HN 0.462 nan 8.210 nan 0.000 0.448 431 K N 6.339 126.785 120.400 0.077 0.000 2.572 431 K HA 0.468 4.787 4.320 -0.001 0.000 0.244 431 K C -1.033 175.619 176.600 0.086 0.000 0.965 431 K CA -0.650 55.685 56.287 0.081 0.000 0.943 431 K CB 2.458 34.974 32.500 0.026 0.000 1.154 431 K HN 0.248 nan 8.250 nan 0.000 0.447 432 V N 2.688 122.657 119.914 0.093 0.000 2.389 432 V HA 0.305 4.425 4.120 -0.001 0.000 0.264 432 V C 0.702 176.852 176.094 0.094 0.000 1.049 432 V CA -0.376 61.973 62.300 0.081 0.000 0.932 432 V CB 0.867 32.731 31.823 0.069 0.000 1.011 432 V HN 0.883 nan 8.190 nan 0.000 0.475 433 G N 2.842 111.698 108.800 0.094 0.000 2.552 433 G HA2 0.467 4.426 3.960 -0.001 0.000 0.324 433 G HA3 0.467 4.426 3.960 -0.001 0.000 0.324 433 G C 0.538 175.485 174.900 0.077 0.000 1.217 433 G CA -0.239 44.921 45.100 0.101 0.000 0.989 433 G HN 0.623 nan 8.290 nan 0.000 0.490 434 E N -0.219 120.025 120.200 0.073 0.000 2.085 434 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 434 E C 1.697 178.329 176.600 0.053 0.000 0.994 434 E CA 2.331 58.766 56.400 0.058 0.000 0.801 434 E CB 0.008 29.740 29.700 0.053 0.000 0.743 434 E HN 0.570 nan 8.360 nan 0.000 0.453 435 N N -1.342 117.393 118.700 0.059 0.000 2.159 435 N HA 0.101 4.841 4.740 -0.001 0.000 0.217 435 N C -0.914 174.628 175.510 0.054 0.000 1.223 435 N CA 0.234 53.315 53.050 0.052 0.000 0.896 435 N CB 1.097 39.614 38.487 0.050 0.000 1.064 435 N HN 0.010 nan 8.380 nan 0.000 0.518 436 E N -0.913 119.323 120.200 0.061 0.000 2.388 436 E HA 0.478 4.828 4.350 -0.001 0.000 0.280 436 E C -1.837 174.797 176.600 0.056 0.000 1.019 436 E CA -0.729 55.703 56.400 0.054 0.000 0.806 436 E CB 1.184 30.916 29.700 0.053 0.000 1.246 436 E HN 0.189 nan 8.360 nan 0.000 0.443 437 T N 2.922 117.503 114.554 0.046 0.000 2.792 437 T HA 0.540 4.890 4.350 -0.001 0.000 0.280 437 T C 0.109 174.828 174.700 0.031 0.000 0.990 437 T CA -0.387 61.741 62.100 0.046 0.000 0.960 437 T CB 0.370 69.267 68.868 0.048 0.000 0.939 437 T HN 0.513 nan 8.240 nan 0.000 0.439 438 I N 4.138 124.716 120.570 0.014 0.000 2.416 438 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 438 I C 0.394 176.538 176.117 0.045 0.000 1.051 438 I CA -0.278 61.016 61.300 -0.010 0.000 1.375 438 I CB 0.502 38.439 38.000 -0.105 0.000 1.407 438 I HN 0.430 nan 8.210 nan 0.000 0.516 439 N N 6.491 125.234 118.700 0.073 0.000 2.621 439 N HA 0.331 5.070 4.740 -0.001 0.000 0.271 439 N C -1.720 173.890 175.510 0.167 0.000 1.181 439 N CA -0.232 52.904 53.050 0.143 0.000 0.805 439 N CB 1.383 39.947 38.487 0.128 0.000 1.351 439 N HN 0.210 nan 8.380 nan 0.000 0.539 440 V N 1.432 121.469 119.914 0.207 0.000 2.531 440 V HA 0.872 4.992 4.120 -0.001 0.000 0.301 440 V C 0.808 176.993 176.094 0.151 0.000 1.034 440 V CA -0.684 61.723 62.300 0.178 0.000 0.865 440 V CB 1.465 33.382 31.823 0.157 0.000 0.995 440 V HN 0.561 nan 8.190 nan 0.000 0.424 441 G N 3.998 112.673 108.800 -0.209 0.000 2.644 441 G HA2 0.645 4.604 3.960 -0.001 0.000 0.307 441 G HA3 0.645 4.604 3.960 -0.001 0.000 0.307 441 G C -2.314 172.087 174.900 -0.832 0.000 1.250 441 G CA -1.558 42.985 45.100 -0.928 0.000 0.996 441 G HN 0.487 nan 8.290 nan 0.000 0.489 442 P HA -0.052 nan 4.420 nan 0.000 0.222 442 P C 1.847 178.885 177.300 -0.438 0.000 1.147 442 P CA 1.544 63.956 63.100 -1.146 0.000 0.790 442 P CB 0.238 31.485 31.700 -0.756 0.000 0.780 443 S N -2.637 112.898 115.700 -0.274 0.000 2.562 443 S HA 0.013 4.483 4.470 -0.001 0.000 0.221 443 S C 0.661 175.220 174.600 -0.068 0.000 0.975 443 S CA -0.004 58.124 58.200 -0.120 0.000 0.918 443 S CB -0.714 62.446 63.200 -0.067 0.000 0.772 443 S HN 0.020 nan 8.310 nan 0.000 0.531 444 D N 2.108 122.465 120.400 -0.072 0.000 2.255 444 D HA 0.140 4.780 4.640 -0.001 0.000 0.249 444 D C 0.995 177.323 176.300 0.048 0.000 1.078 444 D CA -0.209 53.792 54.000 0.001 0.000 0.896 444 D CB 1.234 42.048 40.800 0.023 0.000 1.194 444 D HN 0.365 nan 8.370 nan 0.000 0.429 445 E N 1.625 121.850 120.200 0.041 0.000 2.085 445 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 445 E C 0.686 177.330 176.600 0.073 0.000 0.994 445 E CA 0.977 57.408 56.400 0.052 0.000 0.801 445 E CB 0.294 30.011 29.700 0.029 0.000 0.743 445 E HN 0.131 nan 8.360 nan 0.000 0.453 446 K N 0.100 120.535 120.400 0.057 0.000 2.551 446 K HA -0.085 4.235 4.320 -0.001 0.000 0.192 446 K C 1.339 177.974 176.600 0.059 0.000 1.027 446 K CA 0.144 56.454 56.287 0.039 0.000 1.059 446 K CB -0.318 32.175 32.500 -0.011 0.000 0.831 446 K HN 0.328 nan 8.250 nan 0.000 0.508 447 Y N 2.192 122.481 120.300 -0.019 0.000 2.224 447 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 447 Y C 1.217 177.110 175.900 -0.012 0.000 1.146 447 Y CA 1.154 59.254 58.100 0.000 0.000 1.182 447 Y CB 0.145 38.631 38.460 0.044 0.000 0.983 447 Y HN 0.049 nan 8.280 nan 0.000 0.524 448 T N -3.390 111.235 114.554 0.119 0.000 2.940 448 T HA 0.309 4.659 4.350 -0.001 0.000 0.288 448 T C -0.893 173.907 174.700 0.166 0.000 1.045 448 T CA -0.905 61.231 62.100 0.062 0.000 1.018 448 T CB 0.982 69.930 68.868 0.133 0.000 1.151 448 T HN 0.090 nan 8.240 nan 0.000 0.529 449 W N 2.551 123.732 121.300 -0.198 0.000 2.261 449 W HA 0.455 5.115 4.660 -0.001 0.000 0.323 449 W C -2.139 174.392 176.519 0.020 0.000 1.243 449 W CA -2.266 54.966 57.345 -0.189 0.000 1.210 449 W CB 0.160 29.341 29.460 -0.465 0.000 1.149 449 W HN 0.534 nan 8.180 nan 0.000 0.562 450 P HA 0.143 nan 4.420 nan 0.000 0.279 450 P C -0.098 177.350 177.300 0.246 0.000 1.252 450 P CA -0.402 62.811 63.100 0.188 0.000 0.811 450 P CB 1.192 32.919 31.700 0.045 0.000 1.035 451 I N 3.281 123.903 120.570 0.088 0.000 2.741 451 I HA 0.015 4.185 4.170 -0.001 0.000 0.288 451 I C -1.565 174.356 176.117 -0.326 0.000 1.192 451 I CA -1.597 59.551 61.300 -0.253 0.000 1.426 451 I CB -0.813 36.994 38.000 -0.321 0.000 1.367 451 I HN 0.252 nan 8.210 nan 0.000 0.563 452 P HA 0.076 nan 4.420 nan 0.000 0.276 452 P C 0.320 177.413 177.300 -0.345 0.000 1.244 452 P CA -0.378 62.517 63.100 -0.342 0.000 0.801 452 P CB 0.875 32.393 31.700 -0.304 0.000 1.006 453 Q N 1.886 121.557 119.800 -0.215 0.000 2.152 453 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 453 Q C 1.610 177.506 176.000 -0.174 0.000 0.985 453 Q CA 2.425 58.127 55.803 -0.169 0.000 0.863 453 Q CB -1.503 27.166 28.738 -0.114 0.000 0.904 453 Q HN 0.350 nan 8.270 nan 0.000 0.422 454 V N -1.215 118.592 119.914 -0.179 0.000 2.332 454 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 454 V C 2.151 178.143 176.094 -0.170 0.000 1.055 454 V CA 2.259 64.480 62.300 -0.132 0.000 1.038 454 V CB -0.968 30.819 31.823 -0.061 0.000 0.651 454 V HN 0.344 nan 8.190 nan 0.000 0.450 455 E N 0.884 120.878 120.200 -0.343 0.000 2.072 455 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 455 E C 2.011 178.482 176.600 -0.216 0.000 0.982 455 E CA 1.433 57.645 56.400 -0.312 0.000 0.803 455 E CB -0.508 28.785 29.700 -0.678 0.000 0.755 455 E HN 0.663 nan 8.360 nan 0.000 0.453 456 L N 0.220 121.303 121.223 -0.234 0.000 2.131 456 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 456 L C 2.423 179.228 176.870 -0.108 0.000 1.092 456 L CA 0.800 55.545 54.840 -0.158 0.000 0.759 456 L CB -0.442 41.527 42.059 -0.149 0.000 0.903 456 L HN 0.228 nan 8.230 nan 0.000 0.435 457 L N -0.679 120.483 121.223 -0.102 0.000 2.093 457 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 457 L C 2.235 179.068 176.870 -0.060 0.000 1.085 457 L CA 1.185 55.982 54.840 -0.072 0.000 0.755 457 L CB -0.190 41.831 42.059 -0.064 0.000 0.904 457 L HN 0.287 nan 8.230 nan 0.000 0.435 458 L N -1.534 119.650 121.223 -0.065 0.000 2.515 458 L HA 0.100 4.439 4.340 -0.001 0.000 0.223 458 L C 0.652 177.493 176.870 -0.049 0.000 1.079 458 L CA -0.037 54.773 54.840 -0.050 0.000 0.857 458 L CB 0.046 42.078 42.059 -0.045 0.000 1.050 458 L HN 0.167 nan 8.230 nan 0.000 0.476 459 N N 0.735 119.400 118.700 -0.059 0.000 2.621 459 N HA 0.094 4.834 4.740 -0.001 0.000 0.237 459 N C 0.531 176.013 175.510 -0.047 0.000 0.997 459 N CA -0.115 52.905 53.050 -0.050 0.000 0.918 459 N CB 0.895 39.352 38.487 -0.050 0.000 1.122 459 N HN -0.136 nan 8.380 nan 0.000 0.510 460 K N 1.259 121.637 120.400 -0.037 0.000 2.366 460 K HA 0.042 4.362 4.320 -0.001 0.000 0.198 460 K C -0.147 176.437 176.600 -0.028 0.000 1.044 460 K CA 0.629 56.896 56.287 -0.033 0.000 0.973 460 K CB 0.410 32.894 32.500 -0.027 0.000 0.767 460 K HN 0.482 nan 8.250 nan 0.000 0.475 461 D N 0.355 120.740 120.400 -0.025 0.000 2.342 461 D HA 0.024 4.663 4.640 -0.001 0.000 0.221 461 D C 1.358 177.649 176.300 -0.015 0.000 1.101 461 D CA -0.136 53.853 54.000 -0.018 0.000 0.837 461 D CB 0.010 40.801 40.800 -0.014 0.000 0.938 461 D HN -0.013 nan 8.370 nan 0.000 0.508 462 I N 1.179 121.734 120.570 -0.024 0.000 2.264 462 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 462 I C 1.068 177.178 176.117 -0.011 0.000 1.111 462 I CA 1.335 62.623 61.300 -0.021 0.000 1.382 462 I CB 0.023 37.991 38.000 -0.054 0.000 1.060 462 I HN -0.098 nan 8.210 nan 0.000 0.418 463 N N 0.371 119.062 118.700 -0.015 0.000 2.268 463 N HA 0.067 4.806 4.740 -0.001 0.000 0.204 463 N C 0.357 175.865 175.510 -0.003 0.000 1.124 463 N CA 0.162 53.208 53.050 -0.008 0.000 0.838 463 N CB 0.201 38.680 38.487 -0.013 0.000 0.994 463 N HN 0.408 nan 8.380 nan 0.000 0.489 464 K N 0.000 120.398 120.400 -0.003 0.000 2.780 464 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 464 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 464 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 464 K HN 0.000 nan 8.250 nan 0.000 0.543