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 1xt8_1_A DATA FIRST_RESID 10 DATA SEQUENCE LNSLDKIKQN GVVRIGVFGD KPPFGYVDEK GNNQGYDIAL AKRIAKELFG DATA SEQUENCE DENKVQFVLV EAANRVEFLK SNKVDIILAN FTQTPQRAEQ VDFCSPYMKV DATA SEQUENCE ALGVAVPKDS NITSVEDLKD KTLLLNKGTT ADAYFTQNYP NIKTLKYDQN DATA SEQUENCE TETFAALMDK RGDALSHDNT LLFAWVKDHP DFKMGIKELG NKDVIAPAVK DATA SEQUENCE KGDKELKEFI DNLIIKLGQE QFFHKAYDET LKAHFGDDVK ADDVVIEG 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.860 176.870 -0.017 0.000 1.165 10 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 10 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 11 N N 0.008 118.698 118.700 -0.018 0.000 2.340 11 N HA 0.054 4.794 4.740 -0.000 0.000 0.236 11 N C 0.997 176.490 175.510 -0.029 0.000 1.296 11 N CA 0.163 53.201 53.050 -0.019 0.000 0.896 11 N CB 0.723 39.200 38.487 -0.016 0.000 1.127 11 N HN 0.616 nan 8.380 nan 0.000 0.442 12 S N 0.271 115.953 115.700 -0.030 0.000 2.423 12 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 12 S C 1.543 176.104 174.600 -0.065 0.000 1.014 12 S CA 0.537 58.714 58.200 -0.038 0.000 0.965 12 S CB -0.548 62.634 63.200 -0.031 0.000 0.785 12 S HN 0.567 nan 8.310 nan 0.000 0.495 13 L N 2.251 123.423 121.223 -0.085 0.000 2.056 13 L HA 0.018 4.357 4.340 -0.000 0.000 0.207 13 L C 1.722 178.504 176.870 -0.146 0.000 1.078 13 L CA 2.041 56.785 54.840 -0.160 0.000 0.749 13 L CB -0.847 41.108 42.059 -0.174 0.000 0.901 13 L HN 0.138 nan 8.230 nan 0.000 0.433 14 D N -0.580 119.767 120.400 -0.089 0.000 2.178 14 D HA -0.177 4.462 4.640 -0.000 0.000 0.202 14 D C 2.074 178.349 176.300 -0.042 0.000 0.974 14 D CA 0.871 54.833 54.000 -0.063 0.000 0.841 14 D CB 0.106 40.881 40.800 -0.040 0.000 0.953 14 D HN 0.205 nan 8.370 nan 0.000 0.478 15 K N 1.159 121.536 120.400 -0.039 0.000 2.009 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.210 15 K C 2.081 178.675 176.600 -0.010 0.000 1.049 15 K CA 0.887 57.159 56.287 -0.024 0.000 0.929 15 K CB -0.528 31.957 32.500 -0.026 0.000 0.714 15 K HN 0.096 nan 8.250 nan 0.000 0.440 16 I N 0.611 121.167 120.570 -0.022 0.000 2.226 16 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 16 I C 2.114 178.306 176.117 0.126 0.000 1.100 16 I CA 1.417 62.733 61.300 0.027 0.000 1.374 16 I CB -0.218 37.762 38.000 -0.033 0.000 1.057 16 I HN 0.177 nan 8.210 nan 0.000 0.413 17 K N 0.433 120.840 120.400 0.011 0.000 2.026 17 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 17 K C 2.151 178.839 176.600 0.148 0.000 1.048 17 K CA 1.380 57.711 56.287 0.073 0.000 0.929 17 K CB -0.213 32.243 32.500 -0.073 0.000 0.713 17 K HN 0.397 nan 8.250 nan 0.000 0.439 18 Q N 0.463 120.297 119.800 0.056 0.000 2.170 18 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 18 Q C 1.751 177.764 176.000 0.021 0.000 0.976 18 Q CA 0.962 56.785 55.803 0.033 0.000 0.858 18 Q CB -0.111 28.631 28.738 0.006 0.000 0.907 18 Q HN 0.305 nan 8.270 nan 0.000 0.433 19 N N -0.333 118.381 118.700 0.022 0.000 2.120 19 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 19 N C 1.365 176.812 175.510 -0.106 0.000 1.024 19 N CA 1.658 54.690 53.050 -0.030 0.000 0.852 19 N CB -0.229 38.244 38.487 -0.023 0.000 1.003 19 N HN 0.458 nan 8.380 nan 0.000 0.424 20 G N -1.263 107.450 108.800 -0.145 0.000 2.195 20 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 20 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 20 G C -0.136 174.055 174.900 -1.181 0.000 0.984 20 G CA 0.402 45.181 45.100 -0.535 0.000 0.633 20 G HN 0.422 nan 8.290 nan 0.000 0.525 21 V N -0.387 119.084 119.914 -0.737 0.000 3.007 21 V HA 0.819 4.939 4.120 -0.000 0.000 0.311 21 V C -0.608 175.429 176.094 -0.094 0.000 1.120 21 V CA -0.277 61.690 62.300 -0.555 0.000 0.980 21 V CB 2.278 33.920 31.823 -0.300 0.000 1.033 21 V HN 0.848 nan 8.190 nan 0.000 0.429 22 V N 5.777 125.727 119.914 0.061 0.000 2.448 22 V HA 0.671 4.790 4.120 -0.000 0.000 0.295 22 V C -0.331 175.740 176.094 -0.039 0.000 1.025 22 V CA -0.668 61.685 62.300 0.089 0.000 0.859 22 V CB 1.789 33.707 31.823 0.158 0.000 0.988 22 V HN 0.940 nan 8.190 nan 0.000 0.431 23 R N 6.272 126.751 120.500 -0.034 0.000 2.216 23 R HA 0.603 4.943 4.340 -0.000 0.000 0.332 23 R C -0.662 175.627 176.300 -0.020 0.000 1.056 23 R CA 0.127 56.201 56.100 -0.043 0.000 0.901 23 R CB 0.641 30.926 30.300 -0.024 0.000 1.039 23 R HN 0.684 nan 8.270 nan 0.000 0.456 24 I N 1.842 122.394 120.570 -0.031 0.000 2.418 24 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 24 I C 0.627 176.804 176.117 0.101 0.000 1.008 24 I CA -0.970 60.348 61.300 0.029 0.000 1.104 24 I CB 2.309 40.320 38.000 0.019 0.000 1.264 24 I HN 0.627 nan 8.210 nan 0.000 0.438 25 G N 5.966 114.813 108.800 0.079 0.000 2.364 25 G HA2 0.508 4.468 3.960 -0.000 0.000 0.267 25 G HA3 0.508 4.468 3.960 -0.000 0.000 0.267 25 G C -0.301 174.604 174.900 0.009 0.000 1.233 25 G CA -0.184 44.941 45.100 0.042 0.000 0.885 25 G HN 0.513 nan 8.290 nan 0.000 0.490 26 V N 0.329 120.253 119.914 0.017 0.000 3.130 26 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 26 V C -0.386 175.655 176.094 -0.087 0.000 1.158 26 V CA -1.788 60.516 62.300 0.007 0.000 1.029 26 V CB 1.452 33.365 31.823 0.150 0.000 1.057 26 V HN 0.516 nan 8.190 nan 0.000 0.436 27 F N 1.281 121.283 119.950 0.087 0.000 2.471 27 F HA 0.552 5.078 4.527 -0.000 0.000 0.353 27 F C 1.662 177.501 175.800 0.066 0.000 1.113 27 F CA 0.873 58.921 58.000 0.079 0.000 1.262 27 F CB 1.446 40.523 39.000 0.127 0.000 1.146 27 F HN 0.789 nan 8.300 nan 0.000 0.578 28 G N 0.727 109.690 108.800 0.271 0.000 3.042 28 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 28 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 28 G C 0.170 175.189 174.900 0.198 0.000 1.166 28 G CA 0.291 45.496 45.100 0.174 0.000 0.767 28 G HN 0.710 nan 8.290 nan 0.000 0.546 29 D N -1.211 119.326 120.400 0.229 0.000 2.783 29 D HA 0.038 4.678 4.640 -0.000 0.000 0.306 29 D C 0.189 176.510 176.300 0.035 0.000 1.633 29 D CA -0.385 53.696 54.000 0.134 0.000 0.796 29 D CB -0.641 40.224 40.800 0.110 0.000 1.230 29 D HN 0.150 nan 8.370 nan 0.000 0.441 30 K N 1.917 122.344 120.400 0.044 0.000 2.682 30 K HA 0.290 4.610 4.320 -0.000 0.000 0.189 30 K C -2.750 173.867 176.600 0.029 0.000 1.062 30 K CA -1.553 54.685 56.287 -0.081 0.000 0.997 30 K CB 1.223 33.506 32.500 -0.360 0.000 1.405 30 K HN -0.046 nan 8.250 nan 0.000 0.588 31 P HA 0.112 nan 4.420 nan 0.000 0.271 31 P C -2.469 174.533 177.300 -0.497 0.000 1.216 31 P CA -1.059 61.781 63.100 -0.434 0.000 0.771 31 P CB 1.057 32.188 31.700 -0.949 0.000 0.864 32 P HA 0.241 nan 4.420 nan 0.000 0.276 32 P C 0.428 177.544 177.300 -0.307 0.000 1.585 32 P CA -0.088 62.599 63.100 -0.689 0.000 1.162 32 P CB 0.064 31.194 31.700 -0.950 0.000 1.556 33 F N 0.528 120.559 119.950 0.134 0.000 2.317 33 F HA 0.387 4.914 4.527 -0.000 0.000 0.290 33 F C 1.510 177.506 175.800 0.326 0.000 1.075 33 F CA 0.603 58.771 58.000 0.280 0.000 1.380 33 F CB -0.039 39.121 39.000 0.267 0.000 1.093 33 F HN -0.056 nan 8.300 nan 0.000 0.524 34 G N -0.594 108.503 108.800 0.495 0.000 2.711 34 G HA2 0.518 4.478 3.960 -0.000 0.000 0.288 34 G HA3 0.518 4.478 3.960 -0.000 0.000 0.288 34 G C -1.932 173.195 174.900 0.378 0.000 1.451 34 G CA -0.485 44.838 45.100 0.372 0.000 1.186 34 G HN 0.187 nan 8.290 nan 0.000 0.560 35 Y N -0.625 119.696 120.300 0.034 0.000 2.750 35 Y HA 0.757 5.307 4.550 -0.000 0.000 0.335 35 Y C -1.602 174.271 175.900 -0.044 0.000 1.252 35 Y CA -1.634 56.468 58.100 0.002 0.000 1.064 35 Y CB 1.244 39.681 38.460 -0.039 0.000 1.321 35 Y HN 0.424 nan 8.280 nan 0.000 0.451 36 V N 2.980 122.902 119.914 0.013 0.000 2.384 36 V HA 0.299 4.418 4.120 -0.000 0.000 0.287 36 V C -0.637 175.478 176.094 0.035 0.000 1.020 36 V CA -0.526 61.720 62.300 -0.090 0.000 0.850 36 V CB 1.032 32.847 31.823 -0.012 0.000 0.987 36 V HN 0.855 nan 8.190 nan 0.000 0.436 37 D N 3.227 123.584 120.400 -0.073 0.000 2.433 37 D HA 0.059 4.699 4.640 -0.000 0.000 0.255 37 D C 1.209 177.545 176.300 0.060 0.000 1.226 37 D CA -0.358 53.692 54.000 0.082 0.000 1.015 37 D CB 0.540 41.354 40.800 0.023 0.000 1.091 37 D HN 0.685 nan 8.370 nan 0.000 0.527 38 E N -0.626 119.613 120.200 0.065 0.000 2.333 38 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 38 E C 0.764 177.377 176.600 0.022 0.000 1.007 38 E CA 0.694 57.117 56.400 0.039 0.000 0.845 38 E CB -0.180 29.539 29.700 0.032 0.000 0.766 38 E HN 0.207 nan 8.360 nan 0.000 0.507 39 K N 0.002 120.410 120.400 0.013 0.000 2.374 39 K HA 0.120 4.439 4.320 -0.000 0.000 0.196 39 K C 1.056 177.655 176.600 -0.000 0.000 1.023 39 K CA 0.618 56.908 56.287 0.005 0.000 1.103 39 K CB 0.928 33.428 32.500 0.000 0.000 0.848 39 K HN 0.348 nan 8.250 nan 0.000 0.528 40 G N 2.058 110.856 108.800 -0.004 0.000 2.132 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 40 G C -0.287 174.594 174.900 -0.032 0.000 1.000 40 G CA -0.333 44.762 45.100 -0.008 0.000 0.693 40 G HN 0.246 nan 8.290 nan 0.000 0.515 41 N N 0.745 119.406 118.700 -0.065 0.000 2.405 41 N HA 0.292 5.032 4.740 -0.000 0.000 0.299 41 N C -0.270 175.109 175.510 -0.220 0.000 1.075 41 N CA -0.580 52.407 53.050 -0.104 0.000 0.884 41 N CB 0.749 39.188 38.487 -0.080 0.000 1.194 41 N HN 0.239 nan 8.380 nan 0.000 0.491 42 N N 1.951 120.473 118.700 -0.297 0.000 2.497 42 N HA 0.113 4.853 4.740 -0.000 0.000 0.271 42 N C -0.240 174.968 175.510 -0.503 0.000 1.142 42 N CA 0.170 52.914 53.050 -0.509 0.000 0.965 42 N CB 1.054 38.965 38.487 -0.961 0.000 1.077 42 N HN 0.396 nan 8.380 nan 0.000 0.462 43 Q N 0.390 119.811 119.800 -0.630 0.000 2.553 43 Q HA 0.719 5.059 4.340 -0.000 0.000 0.293 43 Q C 0.079 175.827 176.000 -0.420 0.000 1.038 43 Q CA -0.834 54.633 55.803 -0.560 0.000 0.777 43 Q CB 2.575 30.850 28.738 -0.771 0.000 1.487 43 Q HN 0.829 nan 8.270 nan 0.000 0.426 44 G N -0.313 108.431 108.800 -0.093 0.000 2.357 44 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.643 44 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.643 44 G C -0.575 174.476 174.900 0.251 0.000 1.358 44 G CA -0.240 44.955 45.100 0.158 0.000 0.986 44 G HN 0.513 nan 8.290 nan 0.000 0.620 45 Y N 0.482 120.917 120.300 0.225 0.000 2.165 45 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 45 Y C 2.488 178.628 175.900 0.400 0.000 1.155 45 Y CA 2.876 61.175 58.100 0.331 0.000 1.164 45 Y CB 0.071 38.817 38.460 0.477 0.000 0.978 45 Y HN 0.533 nan 8.280 nan 0.000 0.513 46 D N -0.171 120.516 120.400 0.479 0.000 2.144 46 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 46 D C 2.117 178.547 176.300 0.216 0.000 0.978 46 D CA 1.411 55.629 54.000 0.362 0.000 0.833 46 D CB -0.217 40.853 40.800 0.450 0.000 0.961 46 D HN 0.359 nan 8.370 nan 0.000 0.470 47 I N 1.474 122.159 120.570 0.191 0.000 2.394 47 I HA -0.157 4.012 4.170 -0.000 0.000 0.251 47 I C 2.409 178.640 176.117 0.190 0.000 1.136 47 I CA 0.385 61.780 61.300 0.160 0.000 1.425 47 I CB -0.630 37.332 38.000 -0.064 0.000 1.079 47 I HN -0.116 nan 8.210 nan 0.000 0.425 48 A N -0.010 122.896 122.820 0.144 0.000 1.902 48 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 48 A C 2.262 180.005 177.584 0.265 0.000 1.181 48 A CA 1.630 53.762 52.037 0.158 0.000 0.623 48 A CB -0.934 18.097 19.000 0.052 0.000 0.818 48 A HN 0.368 nan 8.150 nan 0.000 0.443 49 L N -0.273 121.062 121.223 0.188 0.000 2.056 49 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 49 L C 2.720 179.625 176.870 0.058 0.000 1.078 49 L CA 2.080 56.975 54.840 0.091 0.000 0.749 49 L CB -0.929 41.066 42.059 -0.107 0.000 0.901 49 L HN 0.358 nan 8.230 nan 0.000 0.433 50 A N -0.468 122.426 122.820 0.123 0.000 1.892 50 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 50 A C 2.355 180.006 177.584 0.112 0.000 1.188 50 A CA 2.296 54.419 52.037 0.145 0.000 0.631 50 A CB -0.585 18.607 19.000 0.321 0.000 0.822 50 A HN 0.521 nan 8.150 nan 0.000 0.447 51 K N -1.401 119.105 120.400 0.177 0.000 2.148 51 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 51 K C 2.317 178.974 176.600 0.096 0.000 1.050 51 K CA 1.242 57.616 56.287 0.146 0.000 0.942 51 K CB -0.109 32.507 32.500 0.194 0.000 0.724 51 K HN 0.270 nan 8.250 nan 0.000 0.446 52 R N 1.704 122.252 120.500 0.081 0.000 2.092 52 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 52 R C 1.830 178.098 176.300 -0.054 0.000 1.119 52 R CA 1.199 57.286 56.100 -0.022 0.000 0.970 52 R CB -0.524 29.646 30.300 -0.218 0.000 0.864 52 R HN 0.161 nan 8.270 nan 0.000 0.440 53 I N 0.078 120.633 120.570 -0.025 0.000 2.179 53 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 53 I C 2.229 178.380 176.117 0.055 0.000 1.088 53 I CA 1.455 62.775 61.300 0.033 0.000 1.357 53 I CB -0.439 37.595 38.000 0.056 0.000 1.051 53 I HN 0.252 nan 8.210 nan 0.000 0.409 54 A N 0.594 123.453 122.820 0.066 0.000 1.940 54 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 54 A C 2.244 179.908 177.584 0.133 0.000 1.176 54 A CA 2.031 54.156 52.037 0.147 0.000 0.631 54 A CB -0.455 18.635 19.000 0.150 0.000 0.814 54 A HN 0.265 nan 8.150 nan 0.000 0.446 55 K N 0.307 120.754 120.400 0.079 0.000 2.026 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 55 K C 1.880 178.497 176.600 0.029 0.000 1.048 55 K CA 2.051 58.375 56.287 0.062 0.000 0.929 55 K CB -0.324 32.202 32.500 0.042 0.000 0.713 55 K HN 0.416 nan 8.250 nan 0.000 0.439 56 E N -0.002 120.205 120.200 0.012 0.000 2.106 56 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 56 E C 1.872 178.498 176.600 0.043 0.000 0.984 56 E CA 1.309 57.728 56.400 0.033 0.000 0.806 56 E CB -0.163 29.556 29.700 0.032 0.000 0.750 56 E HN 0.365 nan 8.360 nan 0.000 0.458 57 L N -1.270 119.872 121.223 -0.135 0.000 2.072 57 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 57 L C 1.314 177.745 176.870 -0.732 0.000 1.079 57 L CA 1.003 55.442 54.840 -0.669 0.000 0.752 57 L CB -0.079 41.168 42.059 -1.354 0.000 0.906 57 L HN 0.165 nan 8.230 nan 0.000 0.436 58 F N -1.798 118.156 119.950 0.006 0.000 2.798 58 F HA 0.346 4.872 4.527 -0.000 0.000 0.328 58 F C 1.511 177.311 175.800 0.001 0.000 1.098 58 F CA 0.175 58.169 58.000 -0.009 0.000 1.172 58 F CB 0.636 39.620 39.000 -0.027 0.000 1.072 58 F HN 0.035 nan 8.300 nan 0.000 0.555 59 G N 1.258 110.134 108.800 0.128 0.000 2.168 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 59 G C -0.492 174.463 174.900 0.091 0.000 0.997 59 G CA 0.649 45.802 45.100 0.088 0.000 0.708 59 G HN 0.383 nan 8.290 nan 0.000 0.520 60 D N -0.603 119.870 120.400 0.121 0.000 2.591 60 D HA 0.232 4.871 4.640 -0.000 0.000 0.222 60 D C 1.159 177.521 176.300 0.103 0.000 1.360 60 D CA 0.035 54.092 54.000 0.095 0.000 0.967 60 D CB 0.419 41.265 40.800 0.077 0.000 1.456 60 D HN 0.367 nan 8.370 nan 0.000 0.588 61 E N 2.243 122.492 120.200 0.082 0.000 2.418 61 E HA -0.095 4.254 4.350 -0.000 0.000 0.197 61 E C 0.128 176.770 176.600 0.070 0.000 1.026 61 E CA 0.545 56.996 56.400 0.085 0.000 0.862 61 E CB 0.083 29.837 29.700 0.090 0.000 0.799 61 E HN 0.134 nan 8.360 nan 0.000 0.518 62 N N 0.782 119.513 118.700 0.050 0.000 2.336 62 N HA 0.016 4.756 4.740 -0.000 0.000 0.189 62 N C 0.043 175.531 175.510 -0.037 0.000 1.113 62 N CA 0.282 53.347 53.050 0.024 0.000 0.858 62 N CB 0.468 38.971 38.487 0.028 0.000 0.970 62 N HN 0.059 nan 8.380 nan 0.000 0.471 63 K N 1.257 121.633 120.400 -0.040 0.000 3.041 63 K HA 0.206 4.526 4.320 -0.000 0.000 0.243 63 K C -0.276 176.250 176.600 -0.124 0.000 1.167 63 K CA -0.150 56.050 56.287 -0.146 0.000 1.235 63 K CB 0.059 32.397 32.500 -0.270 0.000 1.205 63 K HN -0.066 nan 8.250 nan 0.000 0.448 64 V N -0.051 119.754 119.914 -0.182 0.000 2.483 64 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 64 V C 0.136 176.000 176.094 -0.383 0.000 1.035 64 V CA -1.120 60.972 62.300 -0.347 0.000 0.896 64 V CB 1.889 33.276 31.823 -0.727 0.000 0.986 64 V HN 0.206 nan 8.190 nan 0.000 0.447 65 Q N 2.959 122.580 119.800 -0.299 0.000 2.360 65 Q HA 0.465 4.805 4.340 -0.000 0.000 0.254 65 Q C -1.347 174.518 176.000 -0.226 0.000 0.975 65 Q CA -0.435 55.246 55.803 -0.203 0.000 0.912 65 Q CB 0.689 29.366 28.738 -0.101 0.000 1.212 65 Q HN 0.708 nan 8.270 nan 0.000 0.452 66 F N 3.491 123.453 119.950 0.021 0.000 2.444 66 F HA 0.210 4.737 4.527 -0.000 0.000 0.360 66 F C -0.113 175.709 175.800 0.038 0.000 1.106 66 F CA -0.622 57.395 58.000 0.030 0.000 1.170 66 F CB 0.835 39.850 39.000 0.025 0.000 1.113 66 F HN 0.223 nan 8.300 nan 0.000 0.521 67 V N 5.924 125.968 119.914 0.216 0.000 2.350 67 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 67 V C 0.258 176.457 176.094 0.174 0.000 1.028 67 V CA -0.869 61.542 62.300 0.186 0.000 0.860 67 V CB 1.114 33.051 31.823 0.189 0.000 0.990 67 V HN 0.539 nan 8.190 nan 0.000 0.453 68 L N 5.288 126.601 121.223 0.149 0.000 2.416 68 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 68 L C -0.091 176.780 176.870 0.001 0.000 1.161 68 L CA 0.148 55.035 54.840 0.078 0.000 0.845 68 L CB 1.269 43.381 42.059 0.088 0.000 1.119 68 L HN 0.482 nan 8.230 nan 0.000 0.464 69 V N 3.161 122.970 119.914 -0.176 0.000 3.012 69 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 69 V C -0.736 175.146 176.094 -0.353 0.000 1.166 69 V CA -0.632 61.389 62.300 -0.464 0.000 0.974 69 V CB 2.396 33.699 31.823 -0.866 0.000 1.040 69 V HN 0.864 nan 8.190 nan 0.000 0.428 70 E N 4.533 124.567 120.200 -0.277 0.000 2.280 70 E HA 0.528 4.878 4.350 -0.000 0.000 0.264 70 E C 0.945 177.502 176.600 -0.071 0.000 1.064 70 E CA 0.022 56.405 56.400 -0.027 0.000 0.900 70 E CB 1.775 31.497 29.700 0.037 0.000 1.123 70 E HN 0.803 nan 8.360 nan 0.000 0.418 71 A N 1.570 124.512 122.820 0.205 0.000 1.948 71 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 71 A C 2.158 179.765 177.584 0.039 0.000 1.177 71 A CA 2.613 54.766 52.037 0.193 0.000 0.636 71 A CB -1.014 18.163 19.000 0.295 0.000 0.815 71 A HN 0.742 nan 8.150 nan 0.000 0.449 72 A N -0.629 122.201 122.820 0.017 0.000 2.066 72 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 72 A C 1.481 179.043 177.584 -0.036 0.000 1.157 72 A CA 1.387 53.429 52.037 0.008 0.000 0.670 72 A CB -0.275 18.735 19.000 0.016 0.000 0.804 72 A HN 0.530 nan 8.150 nan 0.000 0.453 73 N N -0.938 117.679 118.700 -0.139 0.000 2.204 73 N HA 0.118 4.858 4.740 -0.000 0.000 0.219 73 N C 1.215 176.547 175.510 -0.298 0.000 1.151 73 N CA -0.016 52.930 53.050 -0.174 0.000 0.867 73 N CB 0.132 38.472 38.487 -0.245 0.000 1.043 73 N HN 0.476 nan 8.380 nan 0.000 0.516 74 R N 0.326 120.611 120.500 -0.359 0.000 2.070 74 R HA 0.002 4.342 4.340 -0.000 0.000 0.233 74 R C 1.833 177.988 176.300 -0.241 0.000 1.137 74 R CA 1.104 56.916 56.100 -0.480 0.000 0.945 74 R CB -0.439 29.321 30.300 -0.900 0.000 0.845 74 R HN -0.049 nan 8.270 nan 0.000 0.430 75 V N 1.587 121.430 119.914 -0.119 0.000 2.287 75 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 75 V C 2.253 178.381 176.094 0.057 0.000 1.053 75 V CA 1.788 64.105 62.300 0.027 0.000 1.027 75 V CB -0.436 31.455 31.823 0.113 0.000 0.646 75 V HN 0.296 nan 8.190 nan 0.000 0.447 76 E N -0.549 119.703 120.200 0.088 0.000 2.153 76 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 76 E C 2.054 178.776 176.600 0.203 0.000 0.988 76 E CA 1.078 57.558 56.400 0.134 0.000 0.811 76 E CB -0.306 29.484 29.700 0.150 0.000 0.746 76 E HN 0.586 nan 8.360 nan 0.000 0.466 77 F N 0.624 120.536 119.950 -0.063 0.000 2.216 77 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 77 F C 2.273 178.037 175.800 -0.060 0.000 1.085 77 F CA 0.672 58.633 58.000 -0.065 0.000 1.326 77 F CB -0.465 38.481 39.000 -0.090 0.000 1.027 77 F HN -0.014 nan 8.300 nan 0.000 0.497 78 L N -0.686 120.602 121.223 0.109 0.000 2.095 78 L HA -0.154 4.186 4.340 -0.000 0.000 0.204 78 L C 2.334 179.214 176.870 0.016 0.000 1.080 78 L CA 1.095 55.957 54.840 0.037 0.000 0.759 78 L CB -0.509 41.557 42.059 0.012 0.000 0.914 78 L HN -0.032 nan 8.230 nan 0.000 0.439 79 K N -0.023 120.392 120.400 0.024 0.000 2.097 79 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 79 K C 2.042 178.639 176.600 -0.006 0.000 1.049 79 K CA 1.753 58.047 56.287 0.011 0.000 0.933 79 K CB -0.172 32.341 32.500 0.022 0.000 0.717 79 K HN 0.325 nan 8.250 nan 0.000 0.442 80 S N 0.467 116.157 115.700 -0.016 0.000 2.593 80 S HA 0.028 4.497 4.470 -0.000 0.000 0.217 80 S C 0.257 174.810 174.600 -0.078 0.000 0.966 80 S CA -0.139 58.030 58.200 -0.052 0.000 0.914 80 S CB -0.159 62.993 63.200 -0.079 0.000 0.776 80 S HN 0.230 nan 8.310 nan 0.000 0.523 81 N N 1.113 119.777 118.700 -0.061 0.000 2.782 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 81 N C 0.367 175.819 175.510 -0.096 0.000 1.101 81 N CA 1.172 54.185 53.050 -0.062 0.000 0.764 81 N CB -1.415 37.040 38.487 -0.053 0.000 1.122 81 N HN 0.603 nan 8.380 nan 0.000 0.561 82 K N 0.159 120.465 120.400 -0.157 0.000 2.217 82 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 82 K C 1.182 177.719 176.600 -0.105 0.000 1.051 82 K CA 1.374 57.522 56.287 -0.231 0.000 0.952 82 K CB 0.316 32.459 32.500 -0.595 0.000 0.736 82 K HN 0.330 nan 8.250 nan 0.000 0.453 83 V N -2.315 117.584 119.914 -0.024 0.000 3.078 83 V HA 0.282 4.402 4.120 -0.000 0.000 0.311 83 V C -0.261 175.839 176.094 0.009 0.000 1.138 83 V CA -0.921 61.393 62.300 0.024 0.000 1.007 83 V CB 2.199 34.078 31.823 0.093 0.000 1.045 83 V HN -0.142 nan 8.190 nan 0.000 0.432 84 D N 1.471 121.875 120.400 0.006 0.000 2.201 84 D HA 0.297 4.937 4.640 -0.000 0.000 0.209 84 D C 0.430 176.737 176.300 0.013 0.000 0.961 84 D CA 1.594 55.594 54.000 0.001 0.000 0.861 84 D CB 0.618 41.415 40.800 -0.005 0.000 0.997 84 D HN 0.599 nan 8.370 nan 0.000 0.486 85 I N 1.208 121.793 120.570 0.025 0.000 2.619 85 I HA 0.193 4.362 4.170 -0.000 0.000 0.292 85 I C -0.713 175.431 176.117 0.044 0.000 1.100 85 I CA -0.812 60.514 61.300 0.043 0.000 1.043 85 I CB 3.109 41.145 38.000 0.060 0.000 1.239 85 I HN -0.286 nan 8.210 nan 0.000 0.420 86 I N 6.608 127.201 120.570 0.039 0.000 2.312 86 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 86 I C 0.195 176.379 176.117 0.111 0.000 1.031 86 I CA -0.011 61.286 61.300 -0.004 0.000 1.293 86 I CB 1.127 39.032 38.000 -0.158 0.000 1.403 86 I HN 0.531 nan 8.210 nan 0.000 0.484 87 L N 6.319 127.611 121.223 0.114 0.000 3.209 87 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 87 L C 0.796 177.783 176.870 0.194 0.000 1.301 87 L CA -0.133 54.844 54.840 0.228 0.000 1.004 87 L CB 0.636 42.828 42.059 0.222 0.000 1.402 87 L HN 0.629 nan 8.230 nan 0.000 0.577 88 A N 0.148 122.965 122.820 -0.004 0.000 2.922 88 A HA 0.151 4.471 4.320 -0.000 0.000 0.298 88 A C 0.621 178.302 177.584 0.161 0.000 1.588 88 A CA -0.307 51.580 52.037 -0.250 0.000 1.288 88 A CB -0.650 17.773 19.000 -0.962 0.000 1.130 88 A HN 0.514 nan 8.150 nan 0.000 0.557 89 N N 0.600 119.580 118.700 0.466 0.000 2.903 89 N HA -0.209 4.530 4.740 -0.000 0.000 0.296 89 N C -0.919 174.858 175.510 0.445 0.000 1.037 89 N CA 0.807 54.116 53.050 0.432 0.000 0.841 89 N CB -0.799 37.900 38.487 0.354 0.000 0.958 89 N HN 0.471 nan 8.380 nan 0.000 0.605 90 F N 1.567 121.632 119.950 0.192 0.000 2.388 90 F HA 0.349 4.875 4.527 -0.000 0.000 0.358 90 F C 0.292 176.178 175.800 0.144 0.000 1.122 90 F CA -1.052 57.068 58.000 0.201 0.000 1.056 90 F CB 0.563 39.705 39.000 0.237 0.000 1.155 90 F HN -0.009 nan 8.300 nan 0.000 0.461 91 T N 5.820 120.394 114.554 0.034 0.000 2.814 91 T HA 0.061 4.411 4.350 -0.000 0.000 0.297 91 T C -0.037 174.341 174.700 -0.537 0.000 0.956 91 T CA -0.212 61.761 62.100 -0.211 0.000 1.123 91 T CB 0.503 69.303 68.868 -0.114 0.000 0.902 91 T HN 0.615 nan 8.240 nan 0.000 0.528 92 Q N 2.941 122.308 119.800 -0.722 0.000 2.286 92 Q HA 0.286 4.626 4.340 -0.000 0.000 0.267 92 Q C -0.106 175.513 176.000 -0.634 0.000 1.028 92 Q CA -0.261 54.806 55.803 -1.227 0.000 0.901 92 Q CB 0.324 28.390 28.738 -1.120 0.000 1.183 92 Q HN 0.807 nan 8.270 nan 0.000 0.392 93 T N 1.251 115.509 114.554 -0.493 0.000 2.900 93 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 93 T C -2.249 172.381 174.700 -0.117 0.000 1.044 93 T CA -2.032 59.939 62.100 -0.214 0.000 0.995 93 T CB 1.591 70.400 68.868 -0.100 0.000 1.072 93 T HN 0.339 nan 8.240 nan 0.000 0.473 94 P HA -0.142 nan 4.420 nan 0.000 0.216 94 P C 1.307 178.624 177.300 0.029 0.000 1.150 94 P CA 1.260 64.350 63.100 -0.016 0.000 0.843 94 P CB 0.078 31.766 31.700 -0.021 0.000 0.787 95 Q N -0.726 119.090 119.800 0.027 0.000 2.046 95 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 95 Q C 2.238 178.292 176.000 0.090 0.000 0.975 95 Q CA 1.361 57.193 55.803 0.048 0.000 0.836 95 Q CB -0.633 28.128 28.738 0.039 0.000 0.896 95 Q HN 0.238 nan 8.270 nan 0.000 0.428 96 R N 0.229 120.806 120.500 0.129 0.000 2.148 96 R HA 0.027 4.367 4.340 -0.000 0.000 0.227 96 R C 2.096 178.547 176.300 0.250 0.000 1.103 96 R CA 1.039 57.266 56.100 0.211 0.000 0.983 96 R CB -0.337 30.128 30.300 0.274 0.000 0.874 96 R HN 0.245 nan 8.270 nan 0.000 0.451 97 A N 1.110 124.109 122.820 0.299 0.000 2.066 97 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 97 A C 1.645 179.306 177.584 0.127 0.000 1.157 97 A CA 0.946 53.147 52.037 0.274 0.000 0.670 97 A CB -0.150 18.998 19.000 0.246 0.000 0.804 97 A HN 0.286 nan 8.150 nan 0.000 0.453 98 E N -0.608 119.648 120.200 0.093 0.000 2.338 98 E HA -0.150 4.199 4.350 -0.000 0.000 0.197 98 E C 1.764 178.395 176.600 0.051 0.000 1.007 98 E CA 0.959 57.395 56.400 0.060 0.000 0.849 98 E CB 0.059 29.789 29.700 0.049 0.000 0.774 98 E HN 0.612 nan 8.360 nan 0.000 0.506 99 Q N -0.637 119.198 119.800 0.058 0.000 2.471 99 Q HA 0.101 4.441 4.340 -0.000 0.000 0.241 99 Q C 0.776 176.785 176.000 0.016 0.000 0.886 99 Q CA 0.503 56.333 55.803 0.044 0.000 0.953 99 Q CB 1.437 30.216 28.738 0.068 0.000 1.108 99 Q HN 0.168 nan 8.270 nan 0.000 0.575 100 V N -1.790 118.110 119.914 -0.023 0.000 3.130 100 V HA 0.582 4.701 4.120 -0.000 0.000 0.310 100 V C -1.243 174.761 176.094 -0.150 0.000 1.158 100 V CA -1.164 61.075 62.300 -0.102 0.000 1.029 100 V CB 2.453 34.178 31.823 -0.164 0.000 1.057 100 V HN -0.150 nan 8.190 nan 0.000 0.436 101 D N 1.923 122.244 120.400 -0.130 0.000 2.274 101 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 101 D C -0.756 175.474 176.300 -0.116 0.000 1.104 101 D CA 0.314 54.281 54.000 -0.056 0.000 0.840 101 D CB 1.229 42.031 40.800 0.003 0.000 1.100 101 D HN 0.489 nan 8.370 nan 0.000 0.477 102 F N 1.317 121.294 119.950 0.046 0.000 2.384 102 F HA 0.194 4.720 4.527 -0.000 0.000 0.338 102 F C 1.106 176.941 175.800 0.058 0.000 1.103 102 F CA -0.520 57.510 58.000 0.049 0.000 1.157 102 F CB 0.726 39.723 39.000 -0.006 0.000 1.167 102 F HN 0.214 nan 8.300 nan 0.000 0.529 103 C N 0.363 119.827 119.300 0.272 0.000 2.590 103 C HA 0.373 4.833 4.460 -0.000 0.000 0.354 103 C C 0.308 175.413 174.990 0.191 0.000 1.622 103 C CA -0.907 58.229 59.018 0.197 0.000 2.050 103 C CB 0.756 28.600 27.740 0.174 0.000 1.960 103 C HN 0.768 nan 8.230 nan 0.000 0.550 104 S N 3.035 118.821 115.700 0.143 0.000 2.549 104 S HA 0.167 4.637 4.470 -0.000 0.000 0.286 104 S C -2.127 172.556 174.600 0.137 0.000 1.314 104 S CA -0.171 58.096 58.200 0.112 0.000 1.062 104 S CB -0.068 63.187 63.200 0.091 0.000 0.865 104 S HN 0.593 nan 8.310 nan 0.000 0.498 105 P HA 0.115 nan 4.420 nan 0.000 0.272 105 P C -0.497 176.803 177.300 -0.001 0.000 1.223 105 P CA -0.178 62.929 63.100 0.013 0.000 0.784 105 P CB 0.254 31.909 31.700 -0.076 0.000 0.923 106 Y N 0.334 120.525 120.300 -0.181 0.000 2.610 106 Y HA 0.470 5.019 4.550 -0.000 0.000 0.254 106 Y C 0.346 176.160 175.900 -0.144 0.000 1.110 106 Y CA -0.714 57.124 58.100 -0.437 0.000 1.238 106 Y CB 0.187 38.203 38.460 -0.741 0.000 1.322 106 Y HN 0.252 nan 8.280 nan 0.000 0.547 107 M N -0.286 119.102 119.600 -0.353 0.000 2.644 107 M HA 0.592 5.072 4.480 -0.000 0.000 0.273 107 M C -1.905 174.287 176.300 -0.179 0.000 1.253 107 M CA -1.041 54.163 55.300 -0.159 0.000 0.852 107 M CB 2.526 35.103 32.600 -0.038 0.000 1.708 107 M HN -0.123 nan 8.290 nan 0.000 0.471 108 K N 0.910 121.239 120.400 -0.118 0.000 2.110 108 K HA 0.839 5.159 4.320 -0.000 0.000 0.263 108 K C -1.352 175.179 176.600 -0.117 0.000 0.975 108 K CA -0.979 55.241 56.287 -0.112 0.000 0.895 108 K CB 2.528 34.981 32.500 -0.078 0.000 1.060 108 K HN 0.513 nan 8.250 nan 0.000 0.448 109 V N 0.329 120.170 119.914 -0.121 0.000 3.147 109 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 109 V C -1.783 174.242 176.094 -0.114 0.000 1.302 109 V CA -0.387 61.837 62.300 -0.127 0.000 1.015 109 V CB 2.095 33.822 31.823 -0.160 0.000 1.086 109 V HN 1.011 nan 8.190 nan 0.000 0.437 110 A N 4.333 127.083 122.820 -0.116 0.000 2.535 110 A HA 0.952 5.271 4.320 -0.000 0.000 0.296 110 A C -1.773 175.729 177.584 -0.136 0.000 1.248 110 A CA -0.750 51.215 52.037 -0.121 0.000 0.686 110 A CB 1.392 20.334 19.000 -0.097 0.000 1.315 110 A HN 0.898 nan 8.150 nan 0.000 0.460 111 L N -0.398 120.729 121.223 -0.160 0.000 2.358 111 L HA 0.804 5.143 4.340 -0.000 0.000 0.268 111 L C 0.679 177.477 176.870 -0.120 0.000 1.032 111 L CA -0.431 54.322 54.840 -0.143 0.000 0.805 111 L CB 1.912 43.845 42.059 -0.211 0.000 1.253 111 L HN 0.975 nan 8.230 nan 0.000 0.452 112 G N -0.271 108.485 108.800 -0.073 0.000 2.708 112 G HA2 0.642 4.601 3.960 -0.000 0.000 0.289 112 G HA3 0.642 4.601 3.960 -0.000 0.000 0.289 112 G C -1.952 172.964 174.900 0.026 0.000 1.416 112 G CA -0.418 44.661 45.100 -0.035 0.000 0.829 112 G HN 0.273 nan 8.290 nan 0.000 0.480 113 V N 0.464 120.408 119.914 0.050 0.000 2.483 113 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 113 V C 0.393 176.530 176.094 0.072 0.000 1.027 113 V CA -0.638 61.688 62.300 0.044 0.000 0.855 113 V CB 1.040 32.894 31.823 0.051 0.000 0.995 113 V HN 1.213 nan 8.190 nan 0.000 0.424 114 A N 4.748 127.606 122.820 0.063 0.000 2.303 114 A HA 0.964 5.284 4.320 -0.000 0.000 0.317 114 A C -0.307 177.366 177.584 0.148 0.000 1.149 114 A CA -0.408 51.718 52.037 0.149 0.000 0.822 114 A CB 1.505 20.619 19.000 0.191 0.000 1.131 114 A HN 1.629 nan 8.150 nan 0.000 0.493 115 V N -1.626 118.444 119.914 0.260 0.000 3.147 115 V HA 0.735 4.854 4.120 -0.000 0.000 0.306 115 V C -3.219 173.120 176.094 0.408 0.000 1.209 115 V CA -2.679 59.781 62.300 0.266 0.000 1.023 115 V CB 1.627 33.540 31.823 0.150 0.000 1.059 115 V HN 0.640 nan 8.190 nan 0.000 0.435 116 P HA 0.203 nan 4.420 nan 0.000 0.267 116 P C 0.623 177.908 177.300 -0.024 0.000 1.200 116 P CA 0.050 63.173 63.100 0.038 0.000 0.772 116 P CB 0.546 32.240 31.700 -0.010 0.000 0.855 117 K N 1.979 122.286 120.400 -0.156 0.000 2.117 117 K HA -0.254 4.066 4.320 -0.000 0.000 0.215 117 K C 1.135 177.713 176.600 -0.036 0.000 1.053 117 K CA 2.283 58.522 56.287 -0.080 0.000 0.935 117 K CB -0.306 32.114 32.500 -0.133 0.000 0.719 117 K HN 0.657 nan 8.250 nan 0.000 0.460 118 D N -0.456 119.915 120.400 -0.049 0.000 2.319 118 D HA -0.024 4.616 4.640 -0.000 0.000 0.230 118 D C 0.116 176.416 176.300 0.000 0.000 1.094 118 D CA 0.029 54.016 54.000 -0.023 0.000 0.856 118 D CB 0.158 40.939 40.800 -0.031 0.000 0.915 118 D HN -0.091 nan 8.370 nan 0.000 0.517 119 S N -0.088 115.623 115.700 0.017 0.000 2.580 119 S HA 0.200 4.670 4.470 -0.000 0.000 0.274 119 S C 0.472 175.091 174.600 0.030 0.000 1.329 119 S CA -0.542 57.677 58.200 0.032 0.000 1.036 119 S CB 0.465 63.700 63.200 0.058 0.000 0.919 119 S HN 0.213 nan 8.310 nan 0.000 0.515 120 N N 2.449 121.165 118.700 0.027 0.000 2.234 120 N HA 0.302 5.041 4.740 -0.000 0.000 0.227 120 N C -0.845 174.682 175.510 0.027 0.000 1.151 120 N CA -0.088 52.977 53.050 0.024 0.000 0.865 120 N CB 0.313 38.811 38.487 0.018 0.000 1.066 120 N HN 0.497 nan 8.380 nan 0.000 0.515 121 I N 1.512 122.102 120.570 0.033 0.000 2.308 121 I HA 0.049 4.219 4.170 -0.000 0.000 0.293 121 I C 0.927 177.069 176.117 0.040 0.000 1.078 121 I CA 0.159 61.477 61.300 0.032 0.000 1.292 121 I CB 0.658 38.676 38.000 0.030 0.000 1.423 121 I HN 0.181 nan 8.210 nan 0.000 0.493 122 T N 0.081 114.655 114.554 0.035 0.000 3.084 122 T HA 0.233 4.583 4.350 -0.000 0.000 0.270 122 T C 0.318 175.040 174.700 0.037 0.000 1.008 122 T CA -0.178 61.946 62.100 0.040 0.000 0.900 122 T CB 0.116 69.006 68.868 0.036 0.000 1.084 122 T HN 0.574 nan 8.240 nan 0.000 0.538 123 S N -0.706 115.011 115.700 0.029 0.000 2.588 123 S HA 0.515 4.985 4.470 -0.000 0.000 0.269 123 S C 0.599 175.201 174.600 0.004 0.000 1.157 123 S CA -0.374 57.839 58.200 0.021 0.000 0.824 123 S CB 1.292 64.503 63.200 0.018 0.000 1.126 123 S HN -0.096 nan 8.310 nan 0.000 0.464 124 V N 1.135 121.034 119.914 -0.025 0.000 2.626 124 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 124 V C 2.702 178.728 176.094 -0.114 0.000 1.067 124 V CA 2.456 64.691 62.300 -0.110 0.000 1.081 124 V CB -1.186 30.431 31.823 -0.343 0.000 0.686 124 V HN 1.001 nan 8.190 nan 0.000 0.468 125 E N 0.957 121.124 120.200 -0.054 0.000 2.085 125 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 125 E C 1.704 178.298 176.600 -0.010 0.000 0.994 125 E CA 1.657 58.047 56.400 -0.017 0.000 0.801 125 E CB -0.282 29.423 29.700 0.009 0.000 0.743 125 E HN 0.584 nan 8.360 nan 0.000 0.453 126 D N -0.331 120.065 120.400 -0.006 0.000 2.350 126 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 126 D C 1.279 177.576 176.300 -0.006 0.000 0.968 126 D CA 0.551 54.551 54.000 0.000 0.000 0.894 126 D CB 0.045 40.850 40.800 0.008 0.000 0.909 126 D HN 0.319 nan 8.370 nan 0.000 0.520 127 L N 0.317 121.529 121.223 -0.019 0.000 2.591 127 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 127 L C 2.159 179.019 176.870 -0.016 0.000 1.133 127 L CA 0.021 54.844 54.840 -0.028 0.000 0.880 127 L CB 0.096 42.126 42.059 -0.048 0.000 1.033 127 L HN -0.156 nan 8.230 nan 0.000 0.450 128 K N 0.598 120.996 120.400 -0.003 0.000 2.015 128 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 128 K C 0.410 177.018 176.600 0.012 0.000 1.052 128 K CA 1.446 57.742 56.287 0.015 0.000 0.937 128 K CB -0.074 32.439 32.500 0.021 0.000 0.719 128 K HN 0.332 nan 8.250 nan 0.000 0.446 129 D N 1.003 121.407 120.400 0.006 0.000 2.738 129 D HA 0.087 4.727 4.640 -0.000 0.000 0.246 129 D C -0.138 176.160 176.300 -0.003 0.000 1.270 129 D CA 0.181 54.184 54.000 0.004 0.000 0.833 129 D CB 0.545 41.349 40.800 0.006 0.000 1.040 129 D HN -0.010 nan 8.370 nan 0.000 0.487 130 K N 0.241 120.634 120.400 -0.012 0.000 2.221 130 K HA 0.431 4.751 4.320 -0.000 0.000 0.243 130 K C 0.082 176.661 176.600 -0.035 0.000 0.968 130 K CA -0.561 55.714 56.287 -0.021 0.000 0.846 130 K CB 1.867 34.350 32.500 -0.028 0.000 1.141 130 K HN -0.198 nan 8.250 nan 0.000 0.434 131 T N 2.075 116.608 114.554 -0.036 0.000 2.767 131 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 131 T C -0.450 174.201 174.700 -0.081 0.000 0.963 131 T CA -0.501 61.569 62.100 -0.050 0.000 1.019 131 T CB 0.337 69.188 68.868 -0.029 0.000 0.923 131 T HN 0.249 nan 8.240 nan 0.000 0.468 132 L N 5.337 126.483 121.223 -0.128 0.000 2.313 132 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 132 L C -1.148 175.611 176.870 -0.185 0.000 1.013 132 L CA -0.597 54.120 54.840 -0.205 0.000 0.816 132 L CB 0.831 42.679 42.059 -0.352 0.000 1.236 132 L HN 0.564 nan 8.230 nan 0.000 0.419 133 L N 6.189 127.307 121.223 -0.174 0.000 2.307 133 L HA 0.587 4.926 4.340 -0.000 0.000 0.282 133 L C -0.749 176.010 176.870 -0.185 0.000 1.051 133 L CA -0.469 54.305 54.840 -0.110 0.000 0.804 133 L CB 1.226 43.220 42.059 -0.108 0.000 1.197 133 L HN 0.563 nan 8.230 nan 0.000 0.431 134 L N 2.281 123.432 121.223 -0.120 0.000 2.445 134 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 134 L C -0.536 176.266 176.870 -0.114 0.000 0.974 134 L CA -0.721 54.015 54.840 -0.175 0.000 0.822 134 L CB 2.250 44.219 42.059 -0.150 0.000 1.339 134 L HN 0.461 nan 8.230 nan 0.000 0.409 135 N N 2.177 120.746 118.700 -0.219 0.000 2.430 135 N HA 0.087 4.827 4.740 -0.000 0.000 0.265 135 N C -0.533 174.917 175.510 -0.100 0.000 1.100 135 N CA -0.076 52.891 53.050 -0.138 0.000 0.961 135 N CB 0.890 39.247 38.487 -0.218 0.000 1.075 135 N HN 0.470 nan 8.380 nan 0.000 0.478 136 K N 2.549 122.927 120.400 -0.036 0.000 2.451 136 K HA 0.243 4.562 4.320 -0.000 0.000 0.280 136 K C 0.785 177.391 176.600 0.009 0.000 1.020 136 K CA 0.946 57.219 56.287 -0.024 0.000 1.008 136 K CB 0.037 32.526 32.500 -0.020 0.000 0.917 136 K HN 0.807 nan 8.250 nan 0.000 0.478 137 G N 2.227 111.039 108.800 0.021 0.000 2.194 137 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 137 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 137 G C 0.222 175.178 174.900 0.093 0.000 0.987 137 G CA 0.371 45.507 45.100 0.060 0.000 0.635 137 G HN 0.784 nan 8.290 nan 0.000 0.520 138 T N -1.397 113.183 114.554 0.044 0.000 2.816 138 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 138 T C 1.903 176.643 174.700 0.065 0.000 0.993 138 T CA 1.055 63.184 62.100 0.048 0.000 0.994 138 T CB 1.068 69.846 68.868 -0.151 0.000 1.025 138 T HN 0.821 nan 8.240 nan 0.000 0.529 139 T N -0.947 113.656 114.554 0.081 0.000 2.867 139 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 139 T C 2.345 177.106 174.700 0.102 0.000 1.057 139 T CA 0.795 62.942 62.100 0.079 0.000 1.136 139 T CB -0.939 67.956 68.868 0.046 0.000 0.874 139 T HN 0.808 nan 8.240 nan 0.000 0.466 140 A N 2.371 125.236 122.820 0.076 0.000 1.908 140 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 140 A C 2.220 179.975 177.584 0.285 0.000 1.181 140 A CA 2.059 54.201 52.037 0.175 0.000 0.627 140 A CB -1.109 17.933 19.000 0.069 0.000 0.818 140 A HN 0.534 nan 8.150 nan 0.000 0.445 141 D N 0.040 120.513 120.400 0.121 0.000 2.087 141 D HA -0.118 4.521 4.640 -0.000 0.000 0.192 141 D C 2.120 178.509 176.300 0.149 0.000 0.993 141 D CA 2.066 56.132 54.000 0.110 0.000 0.828 141 D CB -0.447 40.367 40.800 0.024 0.000 0.968 141 D HN 0.325 nan 8.370 nan 0.000 0.448 142 A N -0.713 122.180 122.820 0.121 0.000 1.908 142 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 142 A C 2.399 180.044 177.584 0.102 0.000 1.181 142 A CA 1.796 53.891 52.037 0.096 0.000 0.627 142 A CB -1.370 17.680 19.000 0.083 0.000 0.818 142 A HN 0.525 nan 8.150 nan 0.000 0.445 143 Y N -0.940 119.368 120.300 0.012 0.000 2.145 143 Y HA -0.194 4.355 4.550 -0.000 0.000 0.286 143 Y C 1.965 177.791 175.900 -0.123 0.000 1.145 143 Y CA 2.090 60.138 58.100 -0.086 0.000 1.148 143 Y CB -0.370 38.004 38.460 -0.143 0.000 0.981 143 Y HN 0.283 nan 8.280 nan 0.000 0.507 144 F N -0.625 119.428 119.950 0.171 0.000 2.187 144 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 144 F C 2.464 178.286 175.800 0.036 0.000 1.091 144 F CA 1.767 59.854 58.000 0.145 0.000 1.308 144 F CB -0.986 38.109 39.000 0.159 0.000 1.030 144 F HN -0.129 nan 8.300 nan 0.000 0.487 145 T N -0.238 114.426 114.554 0.184 0.000 2.665 145 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 145 T C 1.860 176.553 174.700 -0.012 0.000 1.035 145 T CA 1.796 63.941 62.100 0.075 0.000 1.151 145 T CB -0.366 68.534 68.868 0.054 0.000 0.862 145 T HN 0.350 nan 8.240 nan 0.000 0.438 146 Q N 0.273 120.027 119.800 -0.076 0.000 2.062 146 Q HA 0.068 4.407 4.340 -0.000 0.000 0.196 146 Q C 2.279 178.123 176.000 -0.260 0.000 0.967 146 Q CA 0.788 56.504 55.803 -0.145 0.000 0.832 146 Q CB -0.013 28.638 28.738 -0.146 0.000 0.899 146 Q HN 0.494 nan 8.270 nan 0.000 0.442 147 N N -0.571 117.864 118.700 -0.441 0.000 2.409 147 N HA -0.015 4.725 4.740 -0.000 0.000 0.174 147 N C -0.199 174.740 175.510 -0.952 0.000 1.037 147 N CA 0.747 53.332 53.050 -0.775 0.000 0.898 147 N CB 0.511 38.300 38.487 -1.164 0.000 1.010 147 N HN 0.223 nan 8.380 nan 0.000 0.445 148 Y N 0.443 120.654 120.300 -0.149 0.000 2.511 148 Y HA 0.323 4.873 4.550 -0.000 0.000 0.356 148 Y C -1.795 174.125 175.900 0.034 0.000 1.002 148 Y CA -1.592 56.497 58.100 -0.018 0.000 1.127 148 Y CB 1.289 39.796 38.460 0.080 0.000 1.137 148 Y HN -0.011 nan 8.280 nan 0.000 0.652 149 P HA -0.098 nan 4.420 nan 0.000 0.223 149 P C 0.468 177.803 177.300 0.058 0.000 1.151 149 P CA 1.313 64.440 63.100 0.045 0.000 0.787 149 P CB 0.561 32.257 31.700 -0.007 0.000 0.788 150 N N -0.231 118.513 118.700 0.073 0.000 2.412 150 N HA 0.083 4.823 4.740 -0.000 0.000 0.184 150 N C 0.852 176.401 175.510 0.065 0.000 1.101 150 N CA 0.082 53.166 53.050 0.057 0.000 0.881 150 N CB -0.012 38.504 38.487 0.048 0.000 0.969 150 N HN 0.279 nan 8.380 nan 0.000 0.459 151 I N 1.790 122.423 120.570 0.104 0.000 2.517 151 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 151 I C 1.025 177.156 176.117 0.024 0.000 1.106 151 I CA -0.120 61.222 61.300 0.071 0.000 1.402 151 I CB 0.491 38.558 38.000 0.111 0.000 1.399 151 I HN -0.164 nan 8.210 nan 0.000 0.535 152 K N 5.946 126.342 120.400 -0.007 0.000 2.412 152 K HA 0.171 4.491 4.320 -0.000 0.000 0.281 152 K C -0.230 176.335 176.600 -0.058 0.000 1.027 152 K CA -0.007 56.264 56.287 -0.026 0.000 0.989 152 K CB 0.570 33.055 32.500 -0.025 0.000 0.935 152 K HN 0.776 nan 8.250 nan 0.000 0.475 153 T N 1.263 115.776 114.554 -0.068 0.000 2.906 153 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 153 T C -0.447 174.177 174.700 -0.127 0.000 1.075 153 T CA -1.063 60.974 62.100 -0.105 0.000 1.005 153 T CB 1.099 69.902 68.868 -0.108 0.000 1.136 153 T HN 0.413 nan 8.240 nan 0.000 0.498 154 L N 1.470 122.596 121.223 -0.162 0.000 2.349 154 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 154 L C -0.247 176.340 176.870 -0.471 0.000 0.996 154 L CA -0.890 53.771 54.840 -0.298 0.000 0.825 154 L CB 1.984 43.923 42.059 -0.200 0.000 1.243 154 L HN 0.612 nan 8.230 nan 0.000 0.412 155 K N 3.352 123.400 120.400 -0.586 0.000 2.244 155 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 155 K C -1.613 174.595 176.600 -0.653 0.000 0.951 155 K CA -0.676 55.341 56.287 -0.450 0.000 0.826 155 K CB 2.076 34.440 32.500 -0.226 0.000 1.108 155 K HN 0.255 nan 8.250 nan 0.000 0.433 156 Y N 0.406 120.652 120.300 -0.090 0.000 2.524 156 Y HA 0.138 4.688 4.550 -0.000 0.000 0.344 156 Y C 0.927 176.800 175.900 -0.045 0.000 1.012 156 Y CA -0.957 57.103 58.100 -0.066 0.000 1.068 156 Y CB 1.248 39.660 38.460 -0.079 0.000 1.249 156 Y HN 0.578 nan 8.280 nan 0.000 0.468 157 D N -0.033 120.443 120.400 0.126 0.000 2.117 157 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 157 D C 0.239 176.598 176.300 0.098 0.000 0.987 157 D CA 1.545 55.595 54.000 0.084 0.000 0.829 157 D CB 0.282 41.125 40.800 0.073 0.000 0.961 157 D HN 0.480 nan 8.370 nan 0.000 0.460 158 Q N 0.180 120.046 119.800 0.110 0.000 2.248 158 Q HA 0.265 4.605 4.340 -0.000 0.000 0.263 158 Q C 0.844 176.891 176.000 0.080 0.000 1.007 158 Q CA -0.556 55.308 55.803 0.102 0.000 0.877 158 Q CB 1.098 29.890 28.738 0.089 0.000 1.315 158 Q HN -0.032 nan 8.270 nan 0.000 0.454 159 N N 0.266 119.024 118.700 0.096 0.000 2.142 159 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 159 N C 1.376 176.973 175.510 0.145 0.000 1.023 159 N CA 1.439 54.567 53.050 0.130 0.000 0.852 159 N CB 0.024 38.593 38.487 0.138 0.000 0.998 159 N HN 0.518 nan 8.380 nan 0.000 0.424 160 T N 1.884 116.492 114.554 0.091 0.000 2.665 160 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 160 T C 1.683 176.377 174.700 -0.010 0.000 1.035 160 T CA 1.314 63.450 62.100 0.061 0.000 1.151 160 T CB -0.223 68.673 68.868 0.048 0.000 0.862 160 T HN 0.407 nan 8.240 nan 0.000 0.438 161 E N 0.394 120.558 120.200 -0.061 0.000 2.110 161 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 161 E C 2.475 178.761 176.600 -0.524 0.000 0.988 161 E CA 1.459 57.732 56.400 -0.211 0.000 0.804 161 E CB -0.239 29.399 29.700 -0.102 0.000 0.745 161 E HN 0.464 nan 8.360 nan 0.000 0.458 162 T N 0.695 114.992 114.554 -0.428 0.000 2.701 162 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 162 T C 1.585 175.879 174.700 -0.675 0.000 1.040 162 T CA 1.036 62.769 62.100 -0.612 0.000 1.147 162 T CB -0.406 68.209 68.868 -0.422 0.000 0.865 162 T HN 0.092 nan 8.240 nan 0.000 0.426 163 F N 1.706 121.375 119.950 -0.468 0.000 2.234 163 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 163 F C 2.674 178.249 175.800 -0.377 0.000 1.087 163 F CA 0.597 58.239 58.000 -0.596 0.000 1.340 163 F CB -0.604 37.957 39.000 -0.732 0.000 1.031 163 F HN 0.128 nan 8.300 nan 0.000 0.500 164 A N 0.013 122.757 122.820 -0.126 0.000 1.972 164 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 164 A C 2.356 179.844 177.584 -0.159 0.000 1.169 164 A CA 1.598 53.577 52.037 -0.098 0.000 0.635 164 A CB -1.074 17.871 19.000 -0.093 0.000 0.810 164 A HN 0.299 nan 8.150 nan 0.000 0.446 165 A N -0.877 121.748 122.820 -0.326 0.000 2.016 165 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 165 A C 2.026 179.506 177.584 -0.174 0.000 1.162 165 A CA 1.360 53.225 52.037 -0.287 0.000 0.662 165 A CB -0.428 18.250 19.000 -0.537 0.000 0.812 165 A HN 0.539 nan 8.150 nan 0.000 0.450 166 L N -0.365 120.707 121.223 -0.251 0.000 2.005 166 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 166 L C 2.448 179.295 176.870 -0.038 0.000 1.072 166 L CA 2.123 56.835 54.840 -0.213 0.000 0.744 166 L CB -0.557 41.213 42.059 -0.482 0.000 0.895 166 L HN 0.421 nan 8.230 nan 0.000 0.433 167 M N -0.875 118.711 119.600 -0.024 0.000 2.213 167 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 167 M C 0.931 177.345 176.300 0.190 0.000 1.062 167 M CA 1.349 56.776 55.300 0.211 0.000 1.105 167 M CB -0.450 32.269 32.600 0.198 0.000 1.385 167 M HN 0.206 nan 8.290 nan 0.000 0.417 168 D N 0.676 121.127 120.400 0.084 0.000 2.336 168 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 168 D C 0.095 176.437 176.300 0.071 0.000 1.061 168 D CA 0.339 54.379 54.000 0.066 0.000 0.875 168 D CB -0.042 40.771 40.800 0.022 0.000 0.904 168 D HN 0.295 nan 8.370 nan 0.000 0.525 169 K N -0.333 120.128 120.400 0.101 0.000 3.071 169 K HA -0.235 4.085 4.320 -0.000 0.000 0.265 169 K C 0.894 177.528 176.600 0.057 0.000 1.060 169 K CA 0.167 56.512 56.287 0.098 0.000 0.767 169 K CB -0.920 31.636 32.500 0.093 0.000 1.241 169 K HN -0.028 nan 8.250 nan 0.000 0.486 170 R N 0.237 120.760 120.500 0.038 0.000 2.240 170 R HA 0.097 4.437 4.340 -0.000 0.000 0.203 170 R C 1.136 177.458 176.300 0.037 0.000 1.011 170 R CA 1.228 57.352 56.100 0.040 0.000 1.007 170 R CB 0.635 30.965 30.300 0.050 0.000 0.911 170 R HN 0.472 nan 8.270 nan 0.000 0.468 171 G N -1.815 106.999 108.800 0.022 0.000 2.727 171 G HA2 0.208 4.168 3.960 -0.000 0.000 0.289 171 G HA3 0.208 4.168 3.960 -0.000 0.000 0.289 171 G C -0.716 174.194 174.900 0.017 0.000 1.418 171 G CA -0.495 44.609 45.100 0.006 0.000 0.818 171 G HN -0.040 nan 8.290 nan 0.000 0.486 172 D N -0.320 120.082 120.400 0.003 0.000 2.346 172 D HA 0.363 5.002 4.640 -0.000 0.000 0.206 172 D C 0.968 177.284 176.300 0.026 0.000 1.001 172 D CA 1.133 55.148 54.000 0.024 0.000 0.871 172 D CB 1.120 41.925 40.800 0.008 0.000 0.943 172 D HN 0.595 nan 8.370 nan 0.000 0.518 173 A N 0.422 123.226 122.820 -0.028 0.000 2.608 173 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 173 A C -1.985 175.513 177.584 -0.143 0.000 1.066 173 A CA -0.637 51.370 52.037 -0.051 0.000 0.676 173 A CB 1.389 20.352 19.000 -0.062 0.000 1.277 173 A HN 0.095 nan 8.150 nan 0.000 0.413 174 L N 0.908 122.023 121.223 -0.180 0.000 2.381 174 L HA 0.764 5.104 4.340 -0.000 0.000 0.274 174 L C -0.287 176.450 176.870 -0.222 0.000 0.988 174 L CA -0.311 54.357 54.840 -0.286 0.000 0.824 174 L CB 1.966 43.738 42.059 -0.478 0.000 1.263 174 L HN 0.778 nan 8.230 nan 0.000 0.410 175 S N 3.227 118.787 115.700 -0.233 0.000 2.509 175 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 175 S C -0.937 173.629 174.600 -0.057 0.000 1.118 175 S CA -0.113 58.026 58.200 -0.102 0.000 1.074 175 S CB 0.743 63.913 63.200 -0.050 0.000 1.038 175 S HN 0.897 nan 8.310 nan 0.000 0.498 176 H N 0.936 119.960 119.070 -0.078 0.000 2.863 176 H HA 0.221 4.777 4.556 -0.000 0.000 0.274 176 H C -1.438 173.848 175.328 -0.070 0.000 1.457 176 H CA -0.956 55.047 56.048 -0.075 0.000 1.151 176 H CB 0.685 30.383 29.762 -0.107 0.000 1.844 176 H HN 0.520 nan 8.280 nan 0.000 0.562 177 D N 1.129 121.671 120.400 0.236 0.000 2.533 177 D HA -0.075 4.565 4.640 -0.000 0.000 0.236 177 D C 0.951 177.179 176.300 -0.121 0.000 1.137 177 D CA 0.329 54.328 54.000 -0.001 0.000 0.867 177 D CB 0.606 41.372 40.800 -0.058 0.000 1.170 177 D HN 0.496 nan 8.370 nan 0.000 0.474 178 N N 1.090 119.649 118.700 -0.235 0.000 2.244 178 N HA -0.208 4.532 4.740 -0.000 0.000 0.183 178 N C 1.370 176.364 175.510 -0.860 0.000 1.016 178 N CA 1.854 54.580 53.050 -0.540 0.000 0.866 178 N CB -0.925 37.222 38.487 -0.567 0.000 0.980 178 N HN 0.449 nan 8.380 nan 0.000 0.430 179 T N -0.590 113.721 114.554 -0.405 0.000 2.684 179 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 179 T C 1.909 176.807 174.700 0.330 0.000 1.036 179 T CA 1.268 63.369 62.100 0.002 0.000 1.148 179 T CB -0.792 68.206 68.868 0.216 0.000 0.863 179 T HN 0.180 nan 8.240 nan 0.000 0.436 180 L N 0.891 122.262 121.223 0.246 0.000 2.017 180 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 180 L C 2.431 179.391 176.870 0.150 0.000 1.073 180 L CA 1.561 56.546 54.840 0.242 0.000 0.745 180 L CB -0.687 41.352 42.059 -0.034 0.000 0.894 180 L HN 0.321 nan 8.230 nan 0.000 0.432 181 L N -1.697 119.560 121.223 0.057 0.000 2.217 181 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 181 L C 2.330 179.385 176.870 0.309 0.000 1.107 181 L CA 0.473 55.415 54.840 0.170 0.000 0.783 181 L CB -0.576 41.529 42.059 0.077 0.000 0.919 181 L HN 0.207 nan 8.230 nan 0.000 0.442 182 F N 0.522 120.635 119.950 0.271 0.000 2.075 182 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 182 F C 2.676 178.659 175.800 0.305 0.000 1.113 182 F CA 0.911 59.075 58.000 0.273 0.000 1.218 182 F CB -1.377 37.767 39.000 0.241 0.000 0.984 182 F HN 0.013 nan 8.300 nan 0.000 0.472 183 A N -0.931 122.201 122.820 0.519 0.000 1.877 183 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 183 A C 2.179 179.846 177.584 0.139 0.000 1.186 183 A CA 1.506 53.665 52.037 0.203 0.000 0.620 183 A CB -1.650 17.287 19.000 -0.104 0.000 0.822 183 A HN 0.558 nan 8.150 nan 0.000 0.443 184 W N 1.047 122.345 121.300 -0.004 0.000 2.355 184 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 184 W C 2.248 178.859 176.519 0.153 0.000 1.206 184 W CA 2.901 60.227 57.345 -0.031 0.000 1.284 184 W CB -0.236 29.051 29.460 -0.289 0.000 1.145 184 W HN 0.275 nan 8.180 nan 0.000 0.502 185 V N -0.155 119.987 119.914 0.380 0.000 2.720 185 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 185 V C 2.101 178.241 176.094 0.076 0.000 1.082 185 V CA 2.343 64.793 62.300 0.250 0.000 1.101 185 V CB -1.169 30.881 31.823 0.379 0.000 0.693 185 V HN 0.321 nan 8.190 nan 0.000 0.479 186 K N 0.345 120.788 120.400 0.072 0.000 2.097 186 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 186 K C 1.644 178.164 176.600 -0.133 0.000 1.050 186 K CA 1.834 58.119 56.287 -0.003 0.000 0.938 186 K CB -0.184 32.340 32.500 0.041 0.000 0.718 186 K HN 0.491 nan 8.250 nan 0.000 0.442 187 D N -0.374 119.877 120.400 -0.249 0.000 2.348 187 D HA -0.014 4.625 4.640 -0.000 0.000 0.211 187 D C -0.115 175.690 176.300 -0.824 0.000 0.998 187 D CA 0.642 54.354 54.000 -0.481 0.000 0.873 187 D CB 0.283 40.758 40.800 -0.542 0.000 0.925 187 D HN 0.311 nan 8.370 nan 0.000 0.524 188 H N 0.263 119.035 119.070 -0.498 0.000 2.380 188 H HA 0.165 4.721 4.556 -0.000 0.000 0.231 188 H C -1.824 173.395 175.328 -0.182 0.000 1.415 188 H CA -1.219 54.532 56.048 -0.495 0.000 1.433 188 H CB 1.543 30.564 29.762 -1.236 0.000 1.544 188 H HN 0.007 nan 8.280 nan 0.000 0.503 189 P HA -0.044 nan 4.420 nan 0.000 0.242 189 P C 0.636 177.921 177.300 -0.025 0.000 1.197 189 P CA 0.477 63.565 63.100 -0.019 0.000 0.765 189 P CB 0.446 32.113 31.700 -0.055 0.000 0.936 190 D N -0.856 119.519 120.400 -0.041 0.000 2.363 190 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 190 D C 0.269 176.213 176.300 -0.593 0.000 1.020 190 D CA 0.661 54.493 54.000 -0.280 0.000 0.892 190 D CB -0.068 40.529 40.800 -0.338 0.000 0.900 190 D HN 0.218 nan 8.370 nan 0.000 0.531 191 F N 0.117 120.120 119.950 0.089 0.000 2.611 191 F HA 0.376 4.903 4.527 -0.000 0.000 0.324 191 F C 0.507 176.402 175.800 0.158 0.000 1.061 191 F CA -1.116 56.988 58.000 0.173 0.000 0.954 191 F CB 1.787 41.004 39.000 0.362 0.000 1.301 191 F HN -0.388 nan 8.300 nan 0.000 0.482 192 K N 0.244 120.861 120.400 0.362 0.000 2.499 192 K HA 0.622 4.942 4.320 -0.000 0.000 0.277 192 K C -1.514 175.249 176.600 0.272 0.000 1.025 192 K CA -1.085 55.357 56.287 0.259 0.000 0.900 192 K CB 1.579 34.172 32.500 0.156 0.000 1.494 192 K HN 0.352 nan 8.250 nan 0.000 0.442 193 M N 2.328 122.074 119.600 0.243 0.000 2.220 193 M HA 0.146 4.626 4.480 -0.000 0.000 0.343 193 M C 1.036 177.435 176.300 0.166 0.000 1.470 193 M CA 0.010 55.449 55.300 0.232 0.000 1.161 193 M CB 0.120 32.895 32.600 0.292 0.000 1.737 193 M HN 1.066 nan 8.290 nan 0.000 0.464 194 G N 4.827 113.713 108.800 0.143 0.000 2.396 194 G HA2 0.129 4.089 3.960 -0.000 0.000 0.214 194 G HA3 0.129 4.089 3.960 -0.000 0.000 0.214 194 G C 0.620 175.576 174.900 0.094 0.000 1.166 194 G CA 0.108 45.270 45.100 0.104 0.000 0.793 194 G HN 0.616 nan 8.290 nan 0.000 0.533 195 I N 0.251 120.881 120.570 0.100 0.000 2.439 195 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 195 I C 0.461 176.645 176.117 0.112 0.000 1.021 195 I CA -0.584 60.770 61.300 0.090 0.000 1.091 195 I CB 2.411 40.455 38.000 0.073 0.000 1.242 195 I HN -0.008 nan 8.210 nan 0.000 0.439 196 K N 3.269 123.755 120.400 0.145 0.000 2.155 196 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 196 K C 0.463 177.157 176.600 0.157 0.000 1.052 196 K CA 0.993 57.428 56.287 0.246 0.000 0.948 196 K CB 0.345 33.006 32.500 0.269 0.000 0.728 196 K HN 0.527 nan 8.250 nan 0.000 0.448 197 E N 0.936 121.185 120.200 0.081 0.000 2.317 197 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 197 E C -2.057 174.531 176.600 -0.020 0.000 0.899 197 E CA -0.392 56.023 56.400 0.024 0.000 0.814 197 E CB 1.170 30.899 29.700 0.049 0.000 1.296 197 E HN -0.106 nan 8.360 nan 0.000 0.404 198 L N 4.137 125.310 121.223 -0.083 0.000 2.386 198 L HA 0.836 5.176 4.340 -0.000 0.000 0.271 198 L C 0.205 176.915 176.870 -0.268 0.000 0.993 198 L CA 0.892 55.640 54.840 -0.154 0.000 0.819 198 L CB 1.737 43.689 42.059 -0.179 0.000 1.294 198 L HN 0.762 nan 8.230 nan 0.000 0.414 199 G N 3.692 112.350 108.800 -0.237 0.000 2.508 199 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 199 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 199 G C -0.552 174.289 174.900 -0.098 0.000 1.287 199 G CA -0.158 44.802 45.100 -0.235 0.000 0.916 199 G HN 0.837 nan 8.290 nan 0.000 0.574 200 N N 0.889 119.539 118.700 -0.084 0.000 2.515 200 N HA 0.433 5.173 4.740 -0.000 0.000 0.279 200 N C -0.059 175.406 175.510 -0.076 0.000 1.164 200 N CA -0.501 52.514 53.050 -0.059 0.000 0.982 200 N CB 0.665 39.123 38.487 -0.048 0.000 1.170 200 N HN 0.430 nan 8.380 nan 0.000 0.474 201 K N 2.103 122.466 120.400 -0.062 0.000 2.278 201 K HA 0.107 4.426 4.320 -0.000 0.000 0.289 201 K C -0.851 175.699 176.600 -0.084 0.000 1.080 201 K CA 0.088 56.335 56.287 -0.067 0.000 0.934 201 K CB 0.217 32.687 32.500 -0.050 0.000 1.093 201 K HN 0.494 nan 8.250 nan 0.000 0.459 202 D N 0.888 121.226 120.400 -0.102 0.000 2.549 202 D HA 0.443 5.083 4.640 -0.000 0.000 0.270 202 D C -0.261 175.952 176.300 -0.145 0.000 1.181 202 D CA -0.509 53.413 54.000 -0.129 0.000 1.070 202 D CB 1.646 42.363 40.800 -0.137 0.000 1.154 202 D HN 0.231 nan 8.370 nan 0.000 0.602 203 V N -2.002 117.800 119.914 -0.185 0.000 2.925 203 V HA 0.533 4.652 4.120 -0.000 0.000 0.311 203 V C -0.788 175.157 176.094 -0.248 0.000 1.104 203 V CA -0.970 61.208 62.300 -0.203 0.000 0.954 203 V CB 1.962 33.673 31.823 -0.187 0.000 1.022 203 V HN 0.277 nan 8.190 nan 0.000 0.427 204 I N 2.788 123.193 120.570 -0.275 0.000 2.440 204 I HA 0.888 5.058 4.170 -0.000 0.000 0.294 204 I C 0.556 176.481 176.117 -0.321 0.000 0.995 204 I CA 0.073 61.192 61.300 -0.300 0.000 1.306 204 I CB 1.048 38.795 38.000 -0.421 0.000 1.407 204 I HN 1.206 nan 8.210 nan 0.000 0.501 205 A N 7.876 130.667 122.820 -0.049 0.000 2.609 205 A HA 0.865 5.185 4.320 -0.000 0.000 0.291 205 A C -2.900 174.993 177.584 0.516 0.000 1.096 205 A CA -1.207 50.969 52.037 0.231 0.000 0.684 205 A CB 1.831 20.936 19.000 0.176 0.000 1.282 205 A HN 0.442 nan 8.150 nan 0.000 0.412 206 P HA 0.545 nan 4.420 nan 0.000 0.276 206 P C -0.653 176.859 177.300 0.354 0.000 1.244 206 P CA -0.088 63.264 63.100 0.420 0.000 0.801 206 P CB 1.211 33.077 31.700 0.277 0.000 1.006 207 A N 1.099 124.055 122.820 0.227 0.000 2.414 207 A HA 0.694 5.014 4.320 -0.000 0.000 0.306 207 A C -0.452 177.134 177.584 0.004 0.000 1.054 207 A CA -0.609 51.417 52.037 -0.018 0.000 0.724 207 A CB 1.204 20.133 19.000 -0.118 0.000 1.267 207 A HN 0.394 nan 8.150 nan 0.000 0.418 208 V N -0.477 119.416 119.914 -0.035 0.000 3.103 208 V HA 0.651 4.771 4.120 -0.000 0.000 0.318 208 V C 0.167 176.241 176.094 -0.033 0.000 1.114 208 V CA -1.205 61.089 62.300 -0.010 0.000 1.020 208 V CB 1.346 33.178 31.823 0.015 0.000 1.085 208 V HN 1.012 nan 8.190 nan 0.000 0.446 209 K N 0.920 121.311 120.400 -0.016 0.000 2.469 209 K HA 0.087 4.407 4.320 -0.000 0.000 0.274 209 K C 0.101 176.692 176.600 -0.015 0.000 0.983 209 K CA -0.150 56.128 56.287 -0.015 0.000 0.974 209 K CB 0.337 32.832 32.500 -0.009 0.000 0.913 209 K HN 0.779 nan 8.250 nan 0.000 0.493 210 K N 1.829 122.221 120.400 -0.013 0.000 2.453 210 K HA 0.011 4.330 4.320 -0.000 0.000 0.280 210 K C 0.580 177.181 176.600 0.001 0.000 1.045 210 K CA 1.526 57.810 56.287 -0.005 0.000 1.059 210 K CB 0.048 32.549 32.500 0.002 0.000 0.901 210 K HN 0.758 nan 8.250 nan 0.000 0.475 211 G N 3.493 112.296 108.800 0.006 0.000 2.194 211 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.236 211 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.236 211 G C -0.313 174.591 174.900 0.006 0.000 0.987 211 G CA 0.065 45.170 45.100 0.007 0.000 0.635 211 G HN 0.674 nan 8.290 nan 0.000 0.520 212 D N 0.842 121.245 120.400 0.005 0.000 2.801 212 D HA 0.292 4.932 4.640 -0.000 0.000 0.232 212 D C 1.527 177.837 176.300 0.017 0.000 1.128 212 D CA 0.152 54.155 54.000 0.006 0.000 1.003 212 D CB 0.629 41.429 40.800 0.001 0.000 1.110 212 D HN 0.570 nan 8.370 nan 0.000 0.477 213 K N 0.612 121.024 120.400 0.019 0.000 2.057 213 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 213 K C 1.607 178.229 176.600 0.038 0.000 1.049 213 K CA 1.156 57.461 56.287 0.029 0.000 0.931 213 K CB 0.288 32.802 32.500 0.024 0.000 0.714 213 K HN -0.021 nan 8.250 nan 0.000 0.440 214 E N 0.575 120.792 120.200 0.028 0.000 2.072 214 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 214 E C 1.810 178.445 176.600 0.057 0.000 0.985 214 E CA 0.871 57.291 56.400 0.034 0.000 0.801 214 E CB -0.193 29.511 29.700 0.008 0.000 0.750 214 E HN 0.279 nan 8.360 nan 0.000 0.452 215 L N 1.071 122.312 121.223 0.029 0.000 2.027 215 L HA -0.105 4.234 4.340 -0.000 0.000 0.206 215 L C 2.225 179.168 176.870 0.122 0.000 1.074 215 L CA 1.949 56.812 54.840 0.039 0.000 0.745 215 L CB -0.604 41.453 42.059 -0.004 0.000 0.898 215 L HN 0.042 nan 8.230 nan 0.000 0.433 216 K N -0.324 120.129 120.400 0.089 0.000 2.044 216 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 216 K C 1.934 178.598 176.600 0.107 0.000 1.049 216 K CA 2.165 58.510 56.287 0.096 0.000 0.927 216 K CB -0.136 32.407 32.500 0.072 0.000 0.713 216 K HN 0.524 nan 8.250 nan 0.000 0.443 217 E N -0.470 119.790 120.200 0.100 0.000 2.106 217 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 217 E C 1.844 178.498 176.600 0.091 0.000 0.984 217 E CA 0.956 57.404 56.400 0.080 0.000 0.806 217 E CB -0.212 29.527 29.700 0.064 0.000 0.750 217 E HN 0.309 nan 8.360 nan 0.000 0.458 218 F N 1.579 121.521 119.950 -0.015 0.000 2.091 218 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 218 F C 1.972 177.753 175.800 -0.031 0.000 1.103 218 F CA 1.566 59.547 58.000 -0.032 0.000 1.228 218 F CB -0.062 38.908 39.000 -0.050 0.000 0.984 218 F HN -0.098 nan 8.300 nan 0.000 0.477 219 I N 0.043 120.703 120.570 0.149 0.000 2.353 219 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 219 I C 1.930 178.034 176.117 -0.021 0.000 1.119 219 I CA 1.180 62.509 61.300 0.047 0.000 1.417 219 I CB -0.628 37.459 38.000 0.145 0.000 1.078 219 I HN 0.092 nan 8.210 nan 0.000 0.421 220 D N 1.065 121.475 120.400 0.016 0.000 2.097 220 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 220 D C 1.866 178.147 176.300 -0.032 0.000 0.989 220 D CA 1.421 55.431 54.000 0.018 0.000 0.827 220 D CB -0.587 40.236 40.800 0.037 0.000 0.966 220 D HN 0.419 nan 8.370 nan 0.000 0.456 221 N N 0.090 118.740 118.700 -0.083 0.000 2.104 221 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 221 N C 1.796 177.199 175.510 -0.178 0.000 1.024 221 N CA 0.347 53.324 53.050 -0.122 0.000 0.853 221 N CB -0.076 38.319 38.487 -0.154 0.000 1.008 221 N HN 0.028 nan 8.380 nan 0.000 0.424 222 L N 1.477 122.527 121.223 -0.289 0.000 2.046 222 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 222 L C 1.838 178.598 176.870 -0.183 0.000 1.077 222 L CA 1.379 56.033 54.840 -0.311 0.000 0.747 222 L CB -0.393 41.404 42.059 -0.437 0.000 0.896 222 L HN 0.184 nan 8.230 nan 0.000 0.432 223 I N -0.858 119.665 120.570 -0.078 0.000 2.226 223 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 223 I C 2.402 178.578 176.117 0.098 0.000 1.100 223 I CA 1.429 62.775 61.300 0.076 0.000 1.374 223 I CB -0.228 37.866 38.000 0.156 0.000 1.057 223 I HN 0.253 nan 8.210 nan 0.000 0.413 224 I N 0.923 121.514 120.570 0.036 0.000 2.163 224 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 224 I C 2.642 178.768 176.117 0.015 0.000 1.085 224 I CA 1.671 62.993 61.300 0.037 0.000 1.347 224 I CB -0.377 37.628 38.000 0.009 0.000 1.044 224 I HN 0.253 nan 8.210 nan 0.000 0.408 225 K N 1.475 121.849 120.400 -0.043 0.000 2.103 225 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 225 K C 2.071 178.637 176.600 -0.057 0.000 1.052 225 K CA 1.254 57.506 56.287 -0.058 0.000 0.945 225 K CB -0.102 32.336 32.500 -0.103 0.000 0.722 225 K HN 0.284 nan 8.250 nan 0.000 0.443 226 L N 0.583 121.741 121.223 -0.108 0.000 2.156 226 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 226 L C 2.626 179.516 176.870 0.032 0.000 1.095 226 L CA 1.142 55.888 54.840 -0.155 0.000 0.770 226 L CB -0.635 41.104 42.059 -0.533 0.000 0.914 226 L HN 0.460 nan 8.230 nan 0.000 0.439 227 G N -0.720 108.163 108.800 0.137 0.000 2.443 227 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 227 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 227 G C 1.484 176.480 174.900 0.160 0.000 1.131 227 G CA 0.205 45.448 45.100 0.239 0.000 0.775 227 G HN 0.397 nan 8.290 nan 0.000 0.547 228 Q N 0.020 119.877 119.800 0.095 0.000 2.369 228 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 228 Q C 1.856 177.897 176.000 0.068 0.000 0.963 228 Q CA 1.202 57.047 55.803 0.069 0.000 0.894 228 Q CB 0.087 28.847 28.738 0.038 0.000 0.965 228 Q HN 0.839 nan 8.270 nan 0.000 0.475 229 E N -0.371 119.877 120.200 0.079 0.000 2.499 229 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 229 E C -0.386 176.283 176.600 0.115 0.000 1.016 229 E CA -0.191 56.257 56.400 0.081 0.000 0.933 229 E CB 0.439 30.179 29.700 0.067 0.000 1.050 229 E HN -0.022 nan 8.360 nan 0.000 0.462 230 Q N -0.470 119.421 119.800 0.152 0.000 2.457 230 Q HA -0.259 4.081 4.340 -0.000 0.000 0.283 230 Q C 0.237 176.363 176.000 0.209 0.000 1.234 230 Q CA 0.869 56.798 55.803 0.210 0.000 0.877 230 Q CB -2.674 26.145 28.738 0.134 0.000 1.250 230 Q HN 0.626 nan 8.270 nan 0.000 0.481 231 F N -0.578 119.358 119.950 -0.024 0.000 2.161 231 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 231 F C 1.595 177.286 175.800 -0.180 0.000 1.089 231 F CA 1.841 59.723 58.000 -0.197 0.000 1.282 231 F CB -0.140 38.583 39.000 -0.461 0.000 1.010 231 F HN 0.180 nan 8.300 nan 0.000 0.485 232 F N -0.826 119.312 119.950 0.314 0.000 2.234 232 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 232 F C 2.677 178.626 175.800 0.248 0.000 1.089 232 F CA 1.193 59.359 58.000 0.276 0.000 1.343 232 F CB -0.802 38.413 39.000 0.358 0.000 1.040 232 F HN 0.000 nan 8.300 nan 0.000 0.498 233 H N 0.869 120.149 119.070 0.351 0.000 2.290 233 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 233 H C 2.098 177.559 175.328 0.221 0.000 1.087 233 H CA 1.718 57.916 56.048 0.250 0.000 1.291 233 H CB -0.304 29.546 29.762 0.147 0.000 1.369 233 H HN 0.250 nan 8.280 nan 0.000 0.492 234 K N 0.503 121.032 120.400 0.215 0.000 2.044 234 K HA -0.127 4.192 4.320 -0.000 0.000 0.210 234 K C 2.467 179.092 176.600 0.041 0.000 1.049 234 K CA 1.200 57.533 56.287 0.077 0.000 0.927 234 K CB -0.127 32.349 32.500 -0.040 0.000 0.713 234 K HN 0.174 nan 8.250 nan 0.000 0.443 235 A N 0.708 123.493 122.820 -0.057 0.000 1.908 235 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 235 A C 2.070 179.862 177.584 0.346 0.000 1.181 235 A CA 1.468 53.523 52.037 0.030 0.000 0.627 235 A CB -0.864 18.067 19.000 -0.116 0.000 0.818 235 A HN 0.463 nan 8.150 nan 0.000 0.445 236 Y N 1.121 121.627 120.300 0.343 0.000 2.165 236 Y HA -0.272 4.277 4.550 -0.000 0.000 0.286 236 Y C 1.818 177.812 175.900 0.158 0.000 1.155 236 Y CA 2.216 60.463 58.100 0.246 0.000 1.164 236 Y CB -0.108 38.465 38.460 0.189 0.000 0.978 236 Y HN 0.367 nan 8.280 nan 0.000 0.513 237 D N -0.106 120.466 120.400 0.286 0.000 2.149 237 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 237 D C 1.952 178.271 176.300 0.032 0.000 0.972 237 D CA 1.570 55.658 54.000 0.146 0.000 0.835 237 D CB -0.218 40.681 40.800 0.165 0.000 0.966 237 D HN 0.528 nan 8.370 nan 0.000 0.476 238 E N -0.624 119.606 120.200 0.049 0.000 2.107 238 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 238 E C 1.812 178.429 176.600 0.029 0.000 0.982 238 E CA 1.509 57.924 56.400 0.024 0.000 0.809 238 E CB 0.232 29.941 29.700 0.016 0.000 0.756 238 E HN 0.343 nan 8.360 nan 0.000 0.459 239 T N -3.206 111.378 114.554 0.050 0.000 2.959 239 T HA 0.232 4.582 4.350 -0.000 0.000 0.254 239 T C 1.478 176.186 174.700 0.013 0.000 1.003 239 T CA -0.198 61.953 62.100 0.085 0.000 0.950 239 T CB 0.242 69.216 68.868 0.176 0.000 1.090 239 T HN -0.004 nan 8.240 nan 0.000 0.503 240 L N -0.379 120.723 121.223 -0.202 0.000 2.694 240 L HA 0.466 4.806 4.340 -0.000 0.000 0.228 240 L C 2.492 178.962 176.870 -0.668 0.000 1.048 240 L CA 0.039 54.576 54.840 -0.505 0.000 0.887 240 L CB -0.062 41.626 42.059 -0.619 0.000 1.265 240 L HN 0.058 nan 8.230 nan 0.000 0.492 241 K N 1.609 121.611 120.400 -0.664 0.000 2.044 241 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 241 K C 1.969 178.403 176.600 -0.277 0.000 1.049 241 K CA 1.845 57.903 56.287 -0.381 0.000 0.927 241 K CB -0.097 32.324 32.500 -0.131 0.000 0.713 241 K HN 0.257 nan 8.250 nan 0.000 0.443 242 A N 0.499 123.072 122.820 -0.410 0.000 2.070 242 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 242 A C 1.265 178.456 177.584 -0.654 0.000 1.159 242 A CA 1.289 53.019 52.037 -0.512 0.000 0.656 242 A CB -0.572 18.061 19.000 -0.611 0.000 0.800 242 A HN 0.467 nan 8.150 nan 0.000 0.453 243 H N -2.430 116.401 119.070 -0.399 0.000 2.551 243 H HA 0.301 4.857 4.556 -0.000 0.000 0.271 243 H C -0.400 174.628 175.328 -0.500 0.000 0.984 243 H CA -0.041 55.712 56.048 -0.491 0.000 1.164 243 H CB -0.048 29.322 29.762 -0.653 0.000 1.437 243 H HN 0.517 nan 8.280 nan 0.000 0.550 244 F N -0.012 119.906 119.950 -0.053 0.000 2.575 244 F HA 0.514 5.041 4.527 -0.000 0.000 0.330 244 F C 1.361 177.142 175.800 -0.033 0.000 1.056 244 F CA -1.329 56.669 58.000 -0.005 0.000 0.964 244 F CB 1.252 40.274 39.000 0.037 0.000 1.258 244 F HN -0.062 nan 8.300 nan 0.000 0.484 245 G N -0.051 108.861 108.800 0.188 0.000 2.651 245 G HA2 0.084 4.044 3.960 -0.000 0.000 0.260 245 G HA3 0.084 4.044 3.960 -0.000 0.000 0.260 245 G C 0.284 175.221 174.900 0.062 0.000 1.216 245 G CA -0.373 44.765 45.100 0.065 0.000 0.913 245 G HN 0.769 nan 8.290 nan 0.000 0.535 246 D N -1.048 119.368 120.400 0.025 0.000 2.392 246 D HA -0.113 4.527 4.640 -0.000 0.000 0.228 246 D C 1.259 177.562 176.300 0.004 0.000 1.003 246 D CA 0.725 54.740 54.000 0.025 0.000 0.917 246 D CB -0.097 40.710 40.800 0.011 0.000 0.890 246 D HN 0.469 nan 8.370 nan 0.000 0.532 247 D N -0.265 120.118 120.400 -0.028 0.000 2.144 247 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 247 D C 0.394 176.643 176.300 -0.084 0.000 0.978 247 D CA 0.580 54.536 54.000 -0.073 0.000 0.833 247 D CB 0.355 41.076 40.800 -0.132 0.000 0.961 247 D HN 0.059 nan 8.370 nan 0.000 0.470 248 V N 1.005 120.876 119.914 -0.072 0.000 2.498 248 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 248 V C -0.434 175.665 176.094 0.007 0.000 1.048 248 V CA -0.606 61.644 62.300 -0.084 0.000 0.967 248 V CB 1.194 32.899 31.823 -0.198 0.000 0.988 248 V HN 0.007 nan 8.190 nan 0.000 0.473 249 K N 5.115 125.494 120.400 -0.035 0.000 2.218 249 K HA 0.482 4.802 4.320 -0.000 0.000 0.276 249 K C 1.209 177.713 176.600 -0.160 0.000 1.022 249 K CA 0.259 56.517 56.287 -0.048 0.000 0.946 249 K CB 1.355 33.827 32.500 -0.048 0.000 1.000 249 K HN 0.808 nan 8.250 nan 0.000 0.468 250 A N 2.811 125.428 122.820 -0.338 0.000 1.940 250 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 250 A C 1.342 178.649 177.584 -0.462 0.000 1.176 250 A CA 1.708 53.194 52.037 -0.919 0.000 0.631 250 A CB -0.298 18.229 19.000 -0.788 0.000 0.814 250 A HN 0.793 nan 8.150 nan 0.000 0.446 251 D N 0.161 120.462 120.400 -0.164 0.000 2.309 251 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 251 D C 0.821 177.073 176.300 -0.080 0.000 0.968 251 D CA 0.988 54.949 54.000 -0.065 0.000 0.882 251 D CB -0.277 40.536 40.800 0.021 0.000 0.918 251 D HN 0.434 nan 8.370 nan 0.000 0.503 252 D N -0.309 120.034 120.400 -0.096 0.000 2.317 252 D HA -0.040 4.599 4.640 -0.000 0.000 0.211 252 D C 1.958 178.220 176.300 -0.064 0.000 0.966 252 D CA 0.317 54.278 54.000 -0.067 0.000 0.876 252 D CB 0.741 41.505 40.800 -0.059 0.000 0.927 252 D HN 0.159 nan 8.370 nan 0.000 0.519 253 V N -0.079 119.783 119.914 -0.087 0.000 2.911 253 V HA 0.056 4.176 4.120 -0.000 0.000 0.237 253 V C 0.993 177.062 176.094 -0.042 0.000 1.156 253 V CA 0.162 62.444 62.300 -0.030 0.000 1.180 253 V CB 0.830 32.718 31.823 0.109 0.000 0.932 253 V HN -0.140 nan 8.190 nan 0.000 0.483 254 V N 2.168 122.018 119.914 -0.106 0.000 2.649 254 V HA 0.312 4.431 4.120 -0.000 0.000 0.292 254 V C -0.262 175.792 176.094 -0.066 0.000 1.055 254 V CA 0.061 62.324 62.300 -0.062 0.000 1.023 254 V CB 1.359 33.029 31.823 -0.254 0.000 0.992 254 V HN 0.245 nan 8.190 nan 0.000 0.480 255 I N 4.229 124.771 120.570 -0.046 0.000 2.378 255 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 255 I C -0.080 176.029 176.117 -0.013 0.000 0.992 255 I CA -0.528 60.745 61.300 -0.045 0.000 1.154 255 I CB 1.591 39.544 38.000 -0.079 0.000 1.315 255 I HN 0.502 nan 8.210 nan 0.000 0.448 256 E N 4.626 124.910 120.200 0.141 0.000 2.175 256 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 256 E C 0.324 177.066 176.600 0.236 0.000 0.969 256 E CA -0.013 56.585 56.400 0.330 0.000 0.796 256 E CB 1.936 31.858 29.700 0.369 0.000 1.104 256 E HN 0.857 nan 8.360 nan 0.000 0.395 257 G N 0.000 108.983 108.800 0.305 0.000 5.446 257 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 257 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 257 G CA 0.000 45.215 45.100 0.192 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925