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 1lc8_1_A DATA FIRST_RESID 7 DATA SEQUENCE AHGGNIREPA TVLGISPDQL LDFSANINPL GMPVSVKRAL IDNLDCIERY DATA SEQUENCE PDADYFHLHQ ALARHHQVPA SWILAGNGET ESIFTVASGL KPRRAMIVTP DATA SEQUENCE GFAEYGRALA QSGCEIRRWS LREADGWQLT DAILEALTPD LDCLFLCTPN DATA SEQUENCE NPTGLLPERP LLQAIADRCK SLNINLILDE AFIDFIPHET GFIPALKDNP DATA SEQUENCE HIWVLRSLTK FYAIPGLRLG YLVNSDDAAM ARMRRQQMPW SVNALAALAG DATA SEQUENCE EVALQDSAWQ QATWHWLREE GARFYQALCQ LPLLTVYPGR ANYLLLRCER DATA SEQUENCE EDIDLQRRLL TQRILIRSCA NYPGLDSRYY RVAIRSAAQN ERLLAALRNV DATA SEQUENCE LTGIAP 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.452 177.584 -0.221 0.000 1.274 7 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 7 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 8 H N 0.557 119.612 119.070 -0.025 0.000 2.544 8 H HA 0.524 5.078 4.556 -0.002 0.000 0.365 8 H C 1.327 176.689 175.328 0.058 0.000 1.268 8 H CA 0.984 57.046 56.048 0.023 0.000 1.400 8 H CB 1.148 30.954 29.762 0.072 0.000 1.538 8 H HN 0.772 nan 8.280 nan 0.000 0.597 9 G N -1.340 107.610 108.800 0.251 0.000 2.588 9 G HA2 0.335 4.294 3.960 -0.002 0.000 0.278 9 G HA3 0.335 4.294 3.960 -0.002 0.000 0.278 9 G C 0.721 175.710 174.900 0.149 0.000 1.307 9 G CA 0.035 45.242 45.100 0.177 0.000 1.016 9 G HN 0.832 nan 8.290 nan 0.000 0.503 10 G N -0.623 108.249 108.800 0.119 0.000 2.162 10 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 10 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 10 G C 0.664 175.612 174.900 0.080 0.000 0.976 10 G CA 0.614 45.769 45.100 0.091 0.000 0.655 10 G HN 1.325 nan 8.290 nan 0.000 0.533 11 N N 1.292 120.044 118.700 0.086 0.000 3.193 11 N HA 0.207 4.945 4.740 -0.002 0.000 0.312 11 N C 1.706 177.251 175.510 0.060 0.000 1.261 11 N CA 0.229 53.321 53.050 0.070 0.000 1.208 11 N CB -0.448 38.080 38.487 0.069 0.000 1.471 11 N HN 0.790 nan 8.380 nan 0.000 0.548 12 I N -2.653 117.950 120.570 0.054 0.000 2.315 12 I HA -0.095 4.074 4.170 -0.002 0.000 0.248 12 I C 2.299 178.440 176.117 0.040 0.000 1.117 12 I CA 0.450 61.779 61.300 0.049 0.000 1.404 12 I CB -0.113 37.913 38.000 0.043 0.000 1.071 12 I HN 0.089 nan 8.210 nan 0.000 0.419 13 R N 1.707 122.228 120.500 0.035 0.000 2.073 13 R HA -0.224 4.115 4.340 -0.002 0.000 0.234 13 R C 2.190 178.508 176.300 0.029 0.000 1.134 13 R CA 2.318 58.435 56.100 0.028 0.000 0.952 13 R CB -0.555 29.760 30.300 0.024 0.000 0.850 13 R HN 0.645 nan 8.270 nan 0.000 0.433 14 E N -0.373 119.847 120.200 0.032 0.000 2.077 14 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 14 E C -0.814 175.806 176.600 0.034 0.000 0.989 14 E CA 1.283 57.702 56.400 0.031 0.000 0.800 14 E CB -0.654 29.065 29.700 0.032 0.000 0.746 14 E HN 0.355 nan 8.360 nan 0.000 0.452 15 P HA -0.065 nan 4.420 nan 0.000 0.215 15 P C 1.536 178.859 177.300 0.039 0.000 1.157 15 P CA 2.605 65.733 63.100 0.046 0.000 0.863 15 P CB -0.380 31.354 31.700 0.058 0.000 0.787 16 A N -1.247 121.594 122.820 0.036 0.000 1.933 16 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 16 A C 2.463 180.062 177.584 0.026 0.000 1.175 16 A CA 2.773 54.829 52.037 0.031 0.000 0.628 16 A CB -1.661 17.356 19.000 0.029 0.000 0.814 16 A HN 0.327 nan 8.150 nan 0.000 0.444 17 T N -0.352 114.217 114.554 0.024 0.000 2.788 17 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 17 T C 1.833 176.545 174.700 0.020 0.000 1.044 17 T CA 1.490 63.602 62.100 0.020 0.000 1.139 17 T CB -0.392 68.487 68.868 0.018 0.000 0.867 17 T HN 0.156 nan 8.240 nan 0.000 0.454 18 V N 1.348 121.275 119.914 0.023 0.000 2.469 18 V HA -0.102 4.017 4.120 -0.002 0.000 0.251 18 V C 2.250 178.357 176.094 0.022 0.000 1.064 18 V CA 1.482 63.796 62.300 0.023 0.000 1.066 18 V CB -0.508 31.331 31.823 0.027 0.000 0.667 18 V HN 0.479 nan 8.190 nan 0.000 0.461 19 L N -0.376 120.861 121.223 0.023 0.000 2.446 19 L HA 0.304 4.643 4.340 -0.002 0.000 0.219 19 L C 1.695 178.576 176.870 0.018 0.000 1.116 19 L CA 0.859 55.712 54.840 0.021 0.000 0.844 19 L CB -0.313 41.761 42.059 0.024 0.000 0.970 19 L HN 0.525 nan 8.230 nan 0.000 0.457 20 G N 1.619 110.429 108.800 0.017 0.000 2.149 20 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.235 20 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.235 20 G C 0.134 175.043 174.900 0.015 0.000 1.018 20 G CA 0.509 45.618 45.100 0.015 0.000 0.728 20 G HN 0.443 nan 8.290 nan 0.000 0.508 21 I N -3.008 117.573 120.570 0.017 0.000 3.294 21 I HA 0.894 5.063 4.170 -0.002 0.000 0.311 21 I C 0.356 176.484 176.117 0.018 0.000 1.111 21 I CA -0.925 60.385 61.300 0.017 0.000 0.976 21 I CB 1.849 39.861 38.000 0.020 0.000 1.260 21 I HN 0.175 nan 8.210 nan 0.000 0.474 22 S N 2.007 117.717 115.700 0.017 0.000 2.565 22 S HA 0.388 4.856 4.470 -0.002 0.000 0.274 22 S C -1.389 173.223 174.600 0.021 0.000 1.309 22 S CA -1.309 56.901 58.200 0.017 0.000 1.043 22 S CB 0.718 63.926 63.200 0.015 0.000 0.939 22 S HN 0.638 nan 8.310 nan 0.000 0.504 23 P HA 0.016 nan 4.420 nan 0.000 0.225 23 P C 0.914 178.229 177.300 0.025 0.000 1.148 23 P CA 1.544 64.659 63.100 0.025 0.000 0.779 23 P CB -0.577 31.137 31.700 0.024 0.000 0.780 24 D N -0.009 120.403 120.400 0.020 0.000 2.371 24 D HA -0.119 4.520 4.640 -0.002 0.000 0.221 24 D C 1.774 178.088 176.300 0.022 0.000 0.986 24 D CA 0.713 54.724 54.000 0.018 0.000 0.899 24 D CB -0.523 40.285 40.800 0.014 0.000 0.902 24 D HN 0.158 nan 8.370 nan 0.000 0.530 25 Q N -0.931 118.884 119.800 0.025 0.000 2.319 25 Q HA 0.323 4.662 4.340 -0.002 0.000 0.202 25 Q C 0.305 176.328 176.000 0.038 0.000 0.896 25 Q CA 0.022 55.842 55.803 0.029 0.000 0.942 25 Q CB 0.919 29.673 28.738 0.026 0.000 1.083 25 Q HN 0.523 nan 8.270 nan 0.000 0.510 26 L N 0.994 122.242 121.223 0.042 0.000 2.334 26 L HA 0.397 4.736 4.340 -0.002 0.000 0.275 26 L C -0.501 176.408 176.870 0.065 0.000 1.036 26 L CA -1.116 53.758 54.840 0.057 0.000 0.807 26 L CB 1.274 43.368 42.059 0.058 0.000 1.231 26 L HN -0.029 nan 8.230 nan 0.000 0.438 27 L N 2.262 123.544 121.223 0.098 0.000 2.276 27 L HA 0.421 4.760 4.340 -0.002 0.000 0.286 27 L C -0.744 176.227 176.870 0.167 0.000 1.024 27 L CA -0.062 54.852 54.840 0.124 0.000 0.826 27 L CB 1.089 43.261 42.059 0.189 0.000 1.211 27 L HN 0.391 nan 8.230 nan 0.000 0.422 28 D N 3.729 124.172 120.400 0.070 0.000 2.274 28 D HA 0.239 4.878 4.640 -0.002 0.000 0.239 28 D C -0.284 175.995 176.300 -0.035 0.000 1.104 28 D CA 0.183 54.227 54.000 0.072 0.000 0.840 28 D CB 0.605 41.424 40.800 0.032 0.000 1.100 28 D HN 0.483 nan 8.370 nan 0.000 0.477 29 F N 1.240 121.242 119.950 0.087 0.000 2.724 29 F HA 0.081 4.607 4.527 -0.002 0.000 0.310 29 F C 1.941 177.815 175.800 0.123 0.000 1.107 29 F CA -0.141 57.923 58.000 0.107 0.000 1.218 29 F CB 0.555 39.628 39.000 0.122 0.000 1.042 29 F HN 0.370 nan 8.300 nan 0.000 0.540 30 S N -0.795 115.035 115.700 0.217 0.000 2.535 30 S HA 0.572 5.041 4.470 -0.002 0.000 0.214 30 S C 0.667 175.356 174.600 0.149 0.000 0.980 30 S CA 0.127 58.442 58.200 0.192 0.000 0.907 30 S CB 0.106 63.410 63.200 0.172 0.000 0.790 30 S HN 0.060 nan 8.310 nan 0.000 0.510 31 A N 1.449 124.337 122.820 0.114 0.000 2.423 31 A HA 0.755 5.074 4.320 -0.002 0.000 0.304 31 A C -0.864 176.779 177.584 0.098 0.000 1.104 31 A CA -0.977 51.121 52.037 0.102 0.000 0.757 31 A CB 0.939 19.988 19.000 0.082 0.000 1.313 31 A HN 0.290 nan 8.150 nan 0.000 0.423 32 N N 1.876 120.662 118.700 0.145 0.000 2.976 32 N HA 0.316 5.055 4.740 -0.002 0.000 0.255 32 N C -1.156 174.494 175.510 0.233 0.000 1.312 32 N CA -0.127 53.036 53.050 0.188 0.000 0.897 32 N CB 0.886 39.513 38.487 0.233 0.000 1.184 32 N HN 0.436 nan 8.380 nan 0.000 0.497 33 I N 0.842 121.500 120.570 0.146 0.000 2.412 33 I HA 0.210 4.379 4.170 -0.002 0.000 0.296 33 I C 0.818 177.020 176.117 0.142 0.000 0.987 33 I CA -0.852 60.551 61.300 0.171 0.000 1.180 33 I CB 1.150 39.205 38.000 0.092 0.000 1.340 33 I HN 0.196 nan 8.210 nan 0.000 0.455 34 N N 8.568 127.416 118.700 0.246 0.000 2.301 34 N HA -0.041 4.698 4.740 -0.002 0.000 0.267 34 N C -1.485 173.930 175.510 -0.158 0.000 1.304 34 N CA -0.648 52.442 53.050 0.066 0.000 0.851 34 N CB 0.932 39.466 38.487 0.079 0.000 1.070 34 N HN 0.375 nan 8.380 nan 0.000 0.483 35 P HA -0.078 nan 4.420 nan 0.000 0.230 35 P C 1.477 178.588 177.300 -0.314 0.000 1.158 35 P CA 0.749 63.632 63.100 -0.361 0.000 0.769 35 P CB -0.017 31.413 31.700 -0.449 0.000 0.807 36 L N -0.806 120.190 121.223 -0.379 0.000 2.362 36 L HA 0.288 4.627 4.340 -0.002 0.000 0.219 36 L C 1.391 178.261 176.870 -0.000 0.000 1.134 36 L CA 1.314 56.005 54.840 -0.249 0.000 0.807 36 L CB -2.051 39.724 42.059 -0.473 0.000 0.927 36 L HN 0.371 nan 8.230 nan 0.000 0.447 37 G N -1.154 107.671 108.800 0.041 0.000 2.760 37 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.246 37 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.246 37 G C 0.023 175.029 174.900 0.177 0.000 1.359 37 G CA 0.042 45.191 45.100 0.083 0.000 0.861 37 G HN 1.920 nan 8.290 nan 0.000 0.541 38 M N -0.348 119.282 119.600 0.050 0.000 2.243 38 M HA 0.581 5.060 4.480 -0.002 0.000 0.341 38 M C -2.220 173.983 176.300 -0.162 0.000 1.130 38 M CA -1.173 54.081 55.300 -0.076 0.000 1.162 38 M CB 0.336 32.882 32.600 -0.089 0.000 1.497 38 M HN 0.292 nan 8.290 nan 0.000 0.456 39 P HA 0.016 nan 4.420 nan 0.000 0.266 39 P C 0.774 177.968 177.300 -0.176 0.000 1.195 39 P CA -0.401 62.411 63.100 -0.480 0.000 0.768 39 P CB 0.623 31.855 31.700 -0.778 0.000 0.838 40 V N 2.268 122.154 119.914 -0.047 0.000 2.324 40 V HA -0.286 3.833 4.120 -0.002 0.000 0.250 40 V C 2.260 178.313 176.094 -0.069 0.000 1.060 40 V CA 2.754 65.032 62.300 -0.036 0.000 1.042 40 V CB -1.405 30.420 31.823 0.003 0.000 0.650 40 V HN 0.724 nan 8.190 nan 0.000 0.450 41 S N -0.447 115.200 115.700 -0.088 0.000 2.382 41 S HA -0.169 4.300 4.470 -0.002 0.000 0.228 41 S C 1.931 176.458 174.600 -0.122 0.000 1.027 41 S CA 1.570 59.712 58.200 -0.096 0.000 0.991 41 S CB -0.621 62.518 63.200 -0.102 0.000 0.823 41 S HN 0.338 nan 8.310 nan 0.000 0.469 42 V N 2.496 122.309 119.914 -0.168 0.000 2.295 42 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 42 V C 2.769 178.791 176.094 -0.121 0.000 1.049 42 V CA 2.231 64.427 62.300 -0.174 0.000 1.024 42 V CB -0.748 30.934 31.823 -0.235 0.000 0.648 42 V HN 0.558 nan 8.190 nan 0.000 0.447 43 K N 0.177 120.516 120.400 -0.102 0.000 2.057 43 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 43 K C 2.428 178.992 176.600 -0.061 0.000 1.049 43 K CA 1.905 58.149 56.287 -0.071 0.000 0.931 43 K CB -0.206 32.261 32.500 -0.055 0.000 0.714 43 K HN 0.419 nan 8.250 nan 0.000 0.440 44 R N 0.515 120.979 120.500 -0.061 0.000 2.073 44 R HA -0.001 4.338 4.340 -0.002 0.000 0.234 44 R C 2.367 178.634 176.300 -0.055 0.000 1.134 44 R CA 1.756 57.826 56.100 -0.051 0.000 0.952 44 R CB -1.625 28.646 30.300 -0.048 0.000 0.850 44 R HN 0.474 nan 8.270 nan 0.000 0.433 45 A N 0.895 123.675 122.820 -0.068 0.000 1.902 45 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 45 A C 2.508 180.056 177.584 -0.061 0.000 1.181 45 A CA 1.440 53.436 52.037 -0.069 0.000 0.623 45 A CB -0.334 18.615 19.000 -0.086 0.000 0.818 45 A HN 0.467 nan 8.150 nan 0.000 0.443 46 L N -0.789 120.395 121.223 -0.064 0.000 2.017 46 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 46 L C 2.511 179.355 176.870 -0.044 0.000 1.073 46 L CA 1.364 56.172 54.840 -0.053 0.000 0.745 46 L CB -0.502 41.524 42.059 -0.054 0.000 0.894 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 I N -0.212 120.333 120.570 -0.042 0.000 2.252 47 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 47 I C 1.985 178.082 176.117 -0.034 0.000 1.102 47 I CA 1.141 62.420 61.300 -0.035 0.000 1.385 47 I CB -0.293 37.687 38.000 -0.032 0.000 1.064 47 I HN 0.261 nan 8.210 nan 0.000 0.414 48 D N 0.723 121.101 120.400 -0.037 0.000 2.219 48 D HA -0.119 4.520 4.640 -0.002 0.000 0.205 48 D C 1.015 177.295 176.300 -0.034 0.000 0.970 48 D CA 1.179 55.158 54.000 -0.034 0.000 0.851 48 D CB -0.336 40.442 40.800 -0.037 0.000 0.943 48 D HN 0.406 nan 8.370 nan 0.000 0.488 49 N N -0.290 118.388 118.700 -0.037 0.000 2.282 49 N HA 0.095 4.834 4.740 -0.002 0.000 0.240 49 N C 1.116 176.606 175.510 -0.032 0.000 1.182 49 N CA -0.154 52.875 53.050 -0.034 0.000 0.874 49 N CB 0.698 39.163 38.487 -0.038 0.000 1.126 49 N HN -0.087 nan 8.380 nan 0.000 0.516 50 L N 0.867 122.071 121.223 -0.032 0.000 2.129 50 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 50 L C 1.000 177.850 176.870 -0.033 0.000 1.087 50 L CA 1.808 56.629 54.840 -0.032 0.000 0.757 50 L CB -0.201 41.839 42.059 -0.031 0.000 0.896 50 L HN 0.200 nan 8.230 nan 0.000 0.434 51 D N -1.189 119.192 120.400 -0.032 0.000 2.378 51 D HA -0.142 4.497 4.640 -0.002 0.000 0.222 51 D C 2.306 178.585 176.300 -0.035 0.000 0.980 51 D CA 1.214 55.194 54.000 -0.033 0.000 0.907 51 D CB -0.422 40.361 40.800 -0.029 0.000 0.899 51 D HN 0.679 nan 8.370 nan 0.000 0.527 52 C N 0.447 119.729 119.300 -0.030 0.000 2.449 52 C HA 0.024 4.483 4.460 -0.002 0.000 0.283 52 C C 2.507 177.473 174.990 -0.040 0.000 1.453 52 C CA -0.420 58.582 59.018 -0.026 0.000 1.779 52 C CB -1.775 25.957 27.740 -0.013 0.000 1.779 52 C HN 0.424 nan 8.230 nan 0.000 0.546 53 I N -0.640 119.899 120.570 -0.051 0.000 3.444 53 I HA 0.097 4.266 4.170 -0.002 0.000 0.287 53 I C 1.946 177.996 176.117 -0.112 0.000 1.302 53 I CA 1.010 62.264 61.300 -0.077 0.000 1.368 53 I CB -0.769 37.190 38.000 -0.069 0.000 1.048 53 I HN 0.293 nan 8.210 nan 0.000 0.487 54 E N 1.505 121.651 120.200 -0.091 0.000 2.502 54 E HA 0.119 4.468 4.350 -0.002 0.000 0.194 54 E C 0.177 176.705 176.600 -0.120 0.000 1.062 54 E CA 0.151 56.490 56.400 -0.102 0.000 0.867 54 E CB 0.252 29.912 29.700 -0.067 0.000 0.888 54 E HN 0.591 nan 8.360 nan 0.000 0.510 55 R N -0.373 120.056 120.500 -0.118 0.000 2.854 55 R HA 0.340 4.679 4.340 -0.002 0.000 0.271 55 R C -0.908 175.296 176.300 -0.161 0.000 0.994 55 R CA -0.899 55.142 56.100 -0.099 0.000 0.945 55 R CB 1.132 31.421 30.300 -0.019 0.000 1.194 55 R HN -0.028 nan 8.270 nan 0.000 0.476 56 Y N 1.334 121.542 120.300 -0.153 0.000 2.550 56 Y HA 0.071 4.620 4.550 -0.002 0.000 0.343 56 Y C -1.536 174.310 175.900 -0.090 0.000 1.245 56 Y CA -0.612 57.346 58.100 -0.238 0.000 1.462 56 Y CB 0.110 38.319 38.460 -0.417 0.000 1.340 56 Y HN 0.339 nan 8.280 nan 0.000 0.604 57 P HA -0.007 nan 4.420 nan 0.000 0.274 57 P C -1.059 176.271 177.300 0.049 0.000 1.246 57 P CA -0.428 62.742 63.100 0.117 0.000 0.795 57 P CB 0.472 32.323 31.700 0.251 0.000 1.006 58 D N 0.774 121.088 120.400 -0.143 0.000 2.382 58 D HA 0.069 4.708 4.640 -0.002 0.000 0.259 58 D C 1.108 177.124 176.300 -0.474 0.000 1.224 58 D CA 0.104 53.992 54.000 -0.186 0.000 0.894 58 D CB 0.639 41.352 40.800 -0.144 0.000 1.127 58 D HN 0.309 nan 8.370 nan 0.000 0.487 59 A N 4.444 127.164 122.820 -0.167 0.000 2.024 59 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 59 A C 1.500 178.974 177.584 -0.183 0.000 1.164 59 A CA 1.342 53.245 52.037 -0.222 0.000 0.643 59 A CB -0.052 18.820 19.000 -0.213 0.000 0.806 59 A HN 0.664 nan 8.150 nan 0.000 0.451 60 D N -2.188 118.149 120.400 -0.106 0.000 2.349 60 D HA 0.114 4.752 4.640 -0.002 0.000 0.214 60 D C -0.593 175.887 176.300 0.300 0.000 1.063 60 D CA -0.060 54.016 54.000 0.126 0.000 0.847 60 D CB -0.238 40.632 40.800 0.116 0.000 0.933 60 D HN 0.503 nan 8.370 nan 0.000 0.513 61 Y N 0.117 120.514 120.300 0.161 0.000 2.967 61 Y HA -0.308 4.241 4.550 -0.002 0.000 0.208 61 Y C 1.315 177.249 175.900 0.056 0.000 1.214 61 Y CA -0.359 57.764 58.100 0.037 0.000 0.915 61 Y CB -2.515 35.819 38.460 -0.210 0.000 1.218 61 Y HN 0.027 nan 8.280 nan 0.000 0.472 62 F N 0.829 120.782 119.950 0.006 0.000 2.069 62 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 62 F C 2.474 178.222 175.800 -0.086 0.000 1.113 62 F CA 2.468 60.429 58.000 -0.064 0.000 1.214 62 F CB -0.250 38.602 39.000 -0.246 0.000 0.978 62 F HN 0.371 nan 8.300 nan 0.000 0.474 63 H N -0.258 118.804 119.070 -0.013 0.000 2.353 63 H HA -0.147 4.407 4.556 -0.002 0.000 0.300 63 H C 2.256 177.480 175.328 -0.173 0.000 1.090 63 H CA 1.781 57.751 56.048 -0.130 0.000 1.327 63 H CB -0.930 28.843 29.762 0.019 0.000 1.383 63 H HN 0.350 nan 8.280 nan 0.000 0.508 64 L N 0.815 122.030 121.223 -0.014 0.000 2.017 64 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 64 L C 2.333 179.087 176.870 -0.194 0.000 1.073 64 L CA 1.797 56.560 54.840 -0.128 0.000 0.745 64 L CB -0.757 41.201 42.059 -0.168 0.000 0.894 64 L HN 0.228 nan 8.230 nan 0.000 0.432 65 H N -0.769 118.250 119.070 -0.085 0.000 2.389 65 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 65 H C 2.227 177.439 175.328 -0.193 0.000 1.081 65 H CA 1.350 57.329 56.048 -0.115 0.000 1.345 65 H CB -0.002 29.732 29.762 -0.048 0.000 1.393 65 H HN 0.468 nan 8.280 nan 0.000 0.520 66 Q N 0.346 120.012 119.800 -0.222 0.000 2.124 66 Q HA -0.045 4.294 4.340 -0.002 0.000 0.202 66 Q C 2.490 178.399 176.000 -0.151 0.000 0.977 66 Q CA 1.130 56.764 55.803 -0.282 0.000 0.850 66 Q CB -0.322 28.104 28.738 -0.520 0.000 0.901 66 Q HN 0.438 nan 8.270 nan 0.000 0.429 67 A N 0.588 123.327 122.820 -0.135 0.000 1.930 67 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 67 A C 2.239 179.763 177.584 -0.100 0.000 1.175 67 A CA 0.888 52.859 52.037 -0.110 0.000 0.627 67 A CB -0.582 18.341 19.000 -0.128 0.000 0.815 67 A HN 0.291 nan 8.150 nan 0.000 0.443 68 L N -0.849 120.298 121.223 -0.127 0.000 2.056 68 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 68 L C 3.084 179.974 176.870 0.033 0.000 1.078 68 L CA 0.969 55.733 54.840 -0.126 0.000 0.749 68 L CB -0.497 41.395 42.059 -0.278 0.000 0.901 68 L HN 0.420 nan 8.230 nan 0.000 0.433 69 A N 0.082 122.906 122.820 0.006 0.000 1.902 69 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 69 A C 2.397 179.977 177.584 -0.006 0.000 1.181 69 A CA 1.372 53.414 52.037 0.009 0.000 0.623 69 A CB -0.435 18.532 19.000 -0.054 0.000 0.818 69 A HN 0.305 nan 8.150 nan 0.000 0.443 70 R N -1.714 118.770 120.500 -0.027 0.000 2.092 70 R HA -0.145 4.194 4.340 -0.002 0.000 0.231 70 R C 2.224 178.510 176.300 -0.024 0.000 1.119 70 R CA 1.563 57.644 56.100 -0.032 0.000 0.970 70 R CB -0.565 29.714 30.300 -0.035 0.000 0.864 70 R HN 0.807 nan 8.270 nan 0.000 0.440 71 H N 0.176 119.174 119.070 -0.120 0.000 2.321 71 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 71 H C 1.485 176.679 175.328 -0.222 0.000 1.087 71 H CA 1.727 57.657 56.048 -0.197 0.000 1.319 71 H CB 0.042 29.619 29.762 -0.307 0.000 1.379 71 H HN 0.224 nan 8.280 nan 0.000 0.501 72 H N 0.209 119.266 119.070 -0.022 0.000 2.551 72 H HA 0.114 4.669 4.556 -0.002 0.000 0.271 72 H C 0.374 175.672 175.328 -0.050 0.000 0.984 72 H CA 0.598 56.622 56.048 -0.039 0.000 1.164 72 H CB 0.520 30.349 29.762 0.110 0.000 1.437 72 H HN 0.373 nan 8.280 nan 0.000 0.550 73 Q N 0.427 120.233 119.800 0.011 0.000 2.452 73 Q HA -0.134 4.205 4.340 -0.002 0.000 0.318 73 Q C -0.152 175.795 176.000 -0.089 0.000 1.386 73 Q CA 0.712 56.490 55.803 -0.041 0.000 0.872 73 Q CB -2.211 26.502 28.738 -0.042 0.000 1.151 73 Q HN 0.438 nan 8.270 nan 0.000 0.417 74 V N -4.656 115.177 119.914 -0.134 0.000 3.160 74 V HA 0.842 4.961 4.120 -0.002 0.000 0.310 74 V C -2.552 173.252 176.094 -0.482 0.000 1.181 74 V CA -2.679 59.381 62.300 -0.400 0.000 1.047 74 V CB 2.136 33.793 31.823 -0.277 0.000 1.068 74 V HN -0.055 nan 8.190 nan 0.000 0.441 75 P HA 0.307 nan 4.420 nan 0.000 0.268 75 P C 0.689 177.778 177.300 -0.353 0.000 1.204 75 P CA 0.521 63.247 63.100 -0.624 0.000 0.768 75 P CB 1.116 32.282 31.700 -0.890 0.000 0.842 76 A N 3.110 125.827 122.820 -0.171 0.000 2.024 76 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 76 A C 2.031 179.594 177.584 -0.034 0.000 1.164 76 A CA 2.011 54.004 52.037 -0.074 0.000 0.643 76 A CB -1.436 17.529 19.000 -0.058 0.000 0.806 76 A HN 0.595 nan 8.150 nan 0.000 0.451 77 S N -2.102 113.589 115.700 -0.014 0.000 2.507 77 S HA -0.133 4.335 4.470 -0.002 0.000 0.235 77 S C 1.217 175.965 174.600 0.247 0.000 0.988 77 S CA 0.731 58.982 58.200 0.086 0.000 0.944 77 S CB -0.555 62.712 63.200 0.113 0.000 0.762 77 S HN 0.676 nan 8.310 nan 0.000 0.526 78 W N 1.745 123.016 121.300 -0.049 0.000 3.139 78 W HA 0.511 5.170 4.660 -0.002 0.000 0.260 78 W C 0.347 176.851 176.519 -0.025 0.000 1.312 78 W CA -1.564 55.748 57.345 -0.055 0.000 1.606 78 W CB -0.526 28.902 29.460 -0.052 0.000 1.118 78 W HN 0.247 nan 8.180 nan 0.000 0.675 79 I N 1.233 121.913 120.570 0.184 0.000 2.474 79 I HA 0.328 4.497 4.170 -0.002 0.000 0.294 79 I C -1.015 175.108 176.117 0.010 0.000 1.005 79 I CA -1.191 60.200 61.300 0.151 0.000 1.113 79 I CB 1.952 40.054 38.000 0.170 0.000 1.289 79 I HN -0.468 nan 8.210 nan 0.000 0.436 80 L N 5.865 127.197 121.223 0.183 0.000 2.446 80 L HA 0.687 5.025 4.340 -0.002 0.000 0.268 80 L C -0.173 176.917 176.870 0.368 0.000 0.975 80 L CA -0.225 54.748 54.840 0.220 0.000 0.848 80 L CB 1.316 43.479 42.059 0.173 0.000 1.225 80 L HN 0.712 nan 8.230 nan 0.000 0.410 81 A N 3.022 126.148 122.820 0.511 0.000 2.386 81 A HA 0.796 5.115 4.320 -0.002 0.000 0.248 81 A C 0.374 178.010 177.584 0.086 0.000 1.082 81 A CA 0.425 52.584 52.037 0.204 0.000 0.789 81 A CB 0.290 19.215 19.000 -0.126 0.000 1.025 81 A HN 0.982 nan 8.150 nan 0.000 0.490 82 G N -0.218 108.626 108.800 0.074 0.000 2.642 82 G HA2 0.411 4.370 3.960 -0.002 0.000 0.293 82 G HA3 0.411 4.370 3.960 -0.002 0.000 0.293 82 G C -0.443 174.470 174.900 0.021 0.000 1.341 82 G CA -0.745 44.386 45.100 0.051 0.000 0.916 82 G HN 0.818 nan 8.290 nan 0.000 0.474 83 N N 0.765 119.480 118.700 0.024 0.000 2.971 83 N HA 0.385 5.124 4.740 -0.002 0.000 0.294 83 N C 0.642 176.176 175.510 0.040 0.000 1.210 83 N CA 0.710 53.773 53.050 0.022 0.000 1.157 83 N CB -0.434 38.071 38.487 0.031 0.000 1.450 83 N HN 1.217 nan 8.380 nan 0.000 0.527 84 G N 1.598 110.425 108.800 0.045 0.000 2.712 84 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.686 84 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.686 84 G C 0.151 175.098 174.900 0.078 0.000 1.321 84 G CA -0.263 44.870 45.100 0.054 0.000 0.813 84 G HN 0.557 nan 8.290 nan 0.000 0.599 85 E N -0.382 119.855 120.200 0.063 0.000 2.265 85 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 85 E C 2.445 179.140 176.600 0.158 0.000 0.996 85 E CA 1.753 58.199 56.400 0.076 0.000 0.832 85 E CB -0.176 29.531 29.700 0.010 0.000 0.756 85 E HN 0.616 nan 8.360 nan 0.000 0.491 86 T N 0.773 115.431 114.554 0.174 0.000 2.665 86 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 86 T C 1.654 176.552 174.700 0.330 0.000 1.035 86 T CA 1.714 63.987 62.100 0.288 0.000 1.151 86 T CB -0.243 68.757 68.868 0.220 0.000 0.862 86 T HN 0.360 nan 8.240 nan 0.000 0.438 87 E N 0.518 120.840 120.200 0.202 0.000 2.110 87 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 87 E C 2.289 179.029 176.600 0.234 0.000 0.988 87 E CA 1.153 57.669 56.400 0.193 0.000 0.804 87 E CB -0.060 29.701 29.700 0.102 0.000 0.745 87 E HN 0.377 nan 8.360 nan 0.000 0.458 88 S N 0.554 116.371 115.700 0.195 0.000 2.383 88 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 88 S C 1.895 176.612 174.600 0.194 0.000 1.030 88 S CA 1.067 59.375 58.200 0.179 0.000 1.002 88 S CB -0.206 63.083 63.200 0.149 0.000 0.829 88 S HN 0.300 nan 8.310 nan 0.000 0.467 89 I N 0.162 120.880 120.570 0.247 0.000 2.252 89 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 89 I C 1.844 178.031 176.117 0.118 0.000 1.102 89 I CA 1.282 62.718 61.300 0.227 0.000 1.385 89 I CB -0.286 37.881 38.000 0.277 0.000 1.064 89 I HN 0.195 nan 8.210 nan 0.000 0.414 90 F N 0.581 120.590 119.950 0.098 0.000 2.234 90 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 90 F C 2.653 178.478 175.800 0.041 0.000 1.087 90 F CA 1.438 59.471 58.000 0.055 0.000 1.340 90 F CB -0.882 38.142 39.000 0.040 0.000 1.031 90 F HN -0.026 nan 8.300 nan 0.000 0.500 91 T N -0.117 114.568 114.554 0.218 0.000 2.777 91 T HA -0.156 4.193 4.350 -0.002 0.000 0.266 91 T C 2.324 177.040 174.700 0.027 0.000 1.040 91 T CA 1.696 63.868 62.100 0.121 0.000 1.141 91 T CB -0.605 68.337 68.868 0.123 0.000 0.868 91 T HN 0.245 nan 8.240 nan 0.000 0.444 92 V N 0.851 120.760 119.914 -0.009 0.000 2.427 92 V HA 0.029 4.147 4.120 -0.002 0.000 0.248 92 V C 2.657 178.657 176.094 -0.157 0.000 1.051 92 V CA 1.413 63.597 62.300 -0.193 0.000 1.048 92 V CB -1.539 30.129 31.823 -0.258 0.000 0.666 92 V HN 0.413 nan 8.190 nan 0.000 0.456 93 A N 1.677 124.483 122.820 -0.024 0.000 1.877 93 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 93 A C 2.634 180.199 177.584 -0.033 0.000 1.186 93 A CA 2.770 54.799 52.037 -0.013 0.000 0.620 93 A CB -1.089 17.867 19.000 -0.073 0.000 0.822 93 A HN 0.947 nan 8.150 nan 0.000 0.443 94 S N -0.619 115.080 115.700 -0.002 0.000 2.387 94 S HA 0.071 4.540 4.470 -0.002 0.000 0.226 94 S C 2.014 176.604 174.600 -0.016 0.000 1.026 94 S CA 1.328 59.536 58.200 0.013 0.000 0.972 94 S CB -0.939 62.297 63.200 0.061 0.000 0.814 94 S HN 0.644 nan 8.310 nan 0.000 0.477 95 G N 1.331 110.104 108.800 -0.045 0.000 2.421 95 G HA2 0.105 4.064 3.960 -0.002 0.000 0.217 95 G HA3 0.105 4.064 3.960 -0.002 0.000 0.217 95 G C 1.429 176.270 174.900 -0.098 0.000 1.143 95 G CA 0.624 45.688 45.100 -0.061 0.000 0.784 95 G HN 0.514 nan 8.290 nan 0.000 0.541 96 L N -0.066 121.059 121.223 -0.164 0.000 2.416 96 L HA 0.228 4.566 4.340 -0.002 0.000 0.216 96 L C 2.040 178.863 176.870 -0.078 0.000 1.098 96 L CA 0.506 55.248 54.840 -0.163 0.000 0.840 96 L CB -0.375 41.514 42.059 -0.284 0.000 0.981 96 L HN 0.305 nan 8.230 nan 0.000 0.462 97 K N 0.908 121.275 120.400 -0.055 0.000 3.834 97 K HA -0.179 4.140 4.320 -0.002 0.000 0.276 97 K C -2.271 174.316 176.600 -0.021 0.000 0.850 97 K CA 0.798 57.069 56.287 -0.027 0.000 0.704 97 K CB -2.920 29.571 32.500 -0.015 0.000 1.644 97 K HN 0.360 nan 8.250 nan 0.000 0.440 98 P HA 0.266 nan 4.420 nan 0.000 0.271 98 P C 0.215 177.515 177.300 -0.001 0.000 1.216 98 P CA -0.295 62.800 63.100 -0.007 0.000 0.776 98 P CB 1.230 32.937 31.700 0.012 0.000 0.881 99 R N 1.494 121.995 120.500 0.001 0.000 2.100 99 R HA 0.115 4.454 4.340 -0.002 0.000 0.220 99 R C 0.792 177.096 176.300 0.006 0.000 1.091 99 R CA 1.099 57.200 56.100 0.002 0.000 0.986 99 R CB -0.023 30.279 30.300 0.003 0.000 0.888 99 R HN 0.500 nan 8.270 nan 0.000 0.444 100 R N -0.779 119.728 120.500 0.011 0.000 2.574 100 R HA 0.712 5.051 4.340 -0.002 0.000 0.288 100 R C -1.571 174.748 176.300 0.031 0.000 1.004 100 R CA -0.522 55.589 56.100 0.018 0.000 0.895 100 R CB 2.437 32.748 30.300 0.017 0.000 1.191 100 R HN 0.126 nan 8.270 nan 0.000 0.444 101 A N 2.839 125.685 122.820 0.044 0.000 2.539 101 A HA 0.688 5.007 4.320 -0.002 0.000 0.296 101 A C -1.395 176.241 177.584 0.087 0.000 1.073 101 A CA -0.726 51.359 52.037 0.081 0.000 0.700 101 A CB 2.032 21.106 19.000 0.123 0.000 1.296 101 A HN 0.713 nan 8.150 nan 0.000 0.405 102 M N 3.143 122.816 119.600 0.121 0.000 2.383 102 M HA 0.752 5.231 4.480 -0.002 0.000 0.325 102 M C -1.111 175.293 176.300 0.173 0.000 1.092 102 M CA -0.801 54.575 55.300 0.128 0.000 0.961 102 M CB 1.010 33.678 32.600 0.112 0.000 1.672 102 M HN 0.758 nan 8.290 nan 0.000 0.438 103 I N 1.500 122.162 120.570 0.154 0.000 3.067 103 I HA 0.770 4.939 4.170 -0.002 0.000 0.312 103 I C -1.466 174.781 176.117 0.216 0.000 1.073 103 I CA -1.108 60.294 61.300 0.171 0.000 1.016 103 I CB 2.158 40.223 38.000 0.109 0.000 1.227 103 I HN 0.405 nan 8.210 nan 0.000 0.456 104 V N 1.920 121.980 119.914 0.243 0.000 2.384 104 V HA 0.459 4.578 4.120 -0.002 0.000 0.287 104 V C 0.163 176.382 176.094 0.210 0.000 1.020 104 V CA -0.244 62.221 62.300 0.275 0.000 0.850 104 V CB 1.647 33.651 31.823 0.302 0.000 0.987 104 V HN 0.965 nan 8.190 nan 0.000 0.436 105 T N 4.000 118.637 114.554 0.138 0.000 2.855 105 T HA 0.639 4.988 4.350 -0.002 0.000 0.281 105 T C -2.749 171.974 174.700 0.038 0.000 1.007 105 T CA -2.335 59.812 62.100 0.077 0.000 1.009 105 T CB 2.171 71.058 68.868 0.032 0.000 0.983 105 T HN 0.462 nan 8.240 nan 0.000 0.455 106 P HA 0.520 nan 4.420 nan 0.000 0.275 106 P C -0.068 177.276 177.300 0.073 0.000 1.228 106 P CA 0.002 63.070 63.100 -0.054 0.000 0.786 106 P CB 1.240 32.737 31.700 -0.338 0.000 0.927 107 G N 1.383 110.316 108.800 0.222 0.000 2.649 107 G HA2 0.393 4.351 3.960 -0.002 0.000 0.290 107 G HA3 0.393 4.351 3.960 -0.002 0.000 0.290 107 G C -1.575 173.505 174.900 0.300 0.000 1.426 107 G CA -0.662 44.618 45.100 0.300 0.000 0.794 107 G HN 0.340 nan 8.290 nan 0.000 0.483 108 F N 1.813 121.758 119.950 -0.009 0.000 2.623 108 F HA 0.379 4.905 4.527 -0.002 0.000 0.383 108 F C 1.556 177.081 175.800 -0.458 0.000 1.077 108 F CA -0.095 57.760 58.000 -0.243 0.000 1.268 108 F CB 1.169 39.903 39.000 -0.444 0.000 1.053 108 F HN 0.578 nan 8.300 nan 0.000 0.571 109 A N 4.819 127.215 122.820 -0.708 0.000 2.067 109 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 109 A C 1.941 179.094 177.584 -0.718 0.000 1.158 109 A CA 1.312 52.958 52.037 -0.652 0.000 0.661 109 A CB -0.520 18.132 19.000 -0.579 0.000 0.801 109 A HN 0.773 nan 8.150 nan 0.000 0.452 110 E N -0.461 119.067 120.200 -1.120 0.000 2.268 110 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 110 E C 1.558 177.828 176.600 -0.550 0.000 0.995 110 E CA 0.926 56.913 56.400 -0.688 0.000 0.836 110 E CB -0.501 28.880 29.700 -0.533 0.000 0.763 110 E HN 0.897 nan 8.360 nan 0.000 0.491 111 Y N 0.551 120.606 120.300 -0.410 0.000 2.097 111 Y HA -0.169 4.380 4.550 -0.002 0.000 0.282 111 Y C 2.700 178.249 175.900 -0.586 0.000 1.152 111 Y CA 0.662 58.411 58.100 -0.584 0.000 1.136 111 Y CB -0.754 37.339 38.460 -0.613 0.000 0.975 111 Y HN 0.118 nan 8.280 nan 0.000 0.498 112 G N 0.260 108.892 108.800 -0.280 0.000 2.440 112 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 112 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 112 G C 1.648 176.399 174.900 -0.248 0.000 1.154 112 G CA 0.846 45.801 45.100 -0.242 0.000 0.767 112 G HN 0.304 nan 8.290 nan 0.000 0.552 113 R N 0.449 120.783 120.500 -0.277 0.000 2.081 113 R HA 0.035 4.374 4.340 -0.002 0.000 0.235 113 R C 3.046 179.201 176.300 -0.243 0.000 1.131 113 R CA 1.135 57.123 56.100 -0.188 0.000 0.960 113 R CB -0.405 29.848 30.300 -0.079 0.000 0.856 113 R HN 0.351 nan 8.270 nan 0.000 0.436 114 A N 1.271 123.733 122.820 -0.597 0.000 1.902 114 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 114 A C 2.190 179.576 177.584 -0.331 0.000 1.181 114 A CA 1.159 52.729 52.037 -0.779 0.000 0.623 114 A CB -0.489 17.811 19.000 -1.166 0.000 0.818 114 A HN 0.166 nan 8.150 nan 0.000 0.443 115 L N -0.932 120.106 121.223 -0.308 0.000 2.056 115 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 115 L C 3.104 179.907 176.870 -0.113 0.000 1.078 115 L CA 0.901 55.628 54.840 -0.190 0.000 0.749 115 L CB -0.544 41.387 42.059 -0.213 0.000 0.901 115 L HN 0.432 nan 8.230 nan 0.000 0.433 116 A N -0.255 122.497 122.820 -0.113 0.000 1.883 116 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 116 A C 2.210 179.775 177.584 -0.033 0.000 1.186 116 A CA 1.660 53.658 52.037 -0.065 0.000 0.624 116 A CB -0.527 18.434 19.000 -0.065 0.000 0.822 116 A HN 0.476 nan 8.150 nan 0.000 0.444 117 Q N -0.011 119.779 119.800 -0.017 0.000 2.226 117 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 117 Q C 2.195 178.208 176.000 0.021 0.000 0.975 117 Q CA 1.611 57.431 55.803 0.028 0.000 0.866 117 Q CB -0.237 28.564 28.738 0.104 0.000 0.915 117 Q HN 0.838 nan 8.270 nan 0.000 0.440 118 S N -1.033 114.666 115.700 -0.002 0.000 2.603 118 S HA 0.142 4.611 4.470 -0.002 0.000 0.220 118 S C 1.295 175.891 174.600 -0.005 0.000 0.967 118 S CA 0.376 58.577 58.200 0.000 0.000 0.920 118 S CB 0.345 63.536 63.200 -0.014 0.000 0.773 118 S HN 0.487 nan 8.310 nan 0.000 0.529 119 G N 0.301 109.094 108.800 -0.011 0.000 2.171 119 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.238 119 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.238 119 G C 0.075 174.967 174.900 -0.013 0.000 1.039 119 G CA -0.146 44.948 45.100 -0.010 0.000 0.759 119 G HN 0.844 nan 8.290 nan 0.000 0.501 120 C N 0.247 119.535 119.300 -0.021 0.000 2.370 120 C HA 0.707 5.166 4.460 -0.002 0.000 0.354 120 C C 0.890 175.871 174.990 -0.016 0.000 1.218 120 C CA -0.566 58.442 59.018 -0.017 0.000 2.154 120 C CB 1.214 28.941 27.740 -0.020 0.000 2.391 120 C HN 0.581 nan 8.230 nan 0.000 0.540 121 E N 4.561 124.757 120.200 -0.006 0.000 2.180 121 E HA 0.333 4.682 4.350 -0.002 0.000 0.283 121 E C -0.841 175.760 176.600 0.001 0.000 1.061 121 E CA -0.115 56.283 56.400 -0.003 0.000 0.861 121 E CB 0.448 30.150 29.700 0.004 0.000 1.056 121 E HN 0.666 nan 8.360 nan 0.000 0.407 122 I N 5.289 125.855 120.570 -0.006 0.000 2.331 122 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 122 I C 0.430 176.557 176.117 0.017 0.000 0.998 122 I CA -0.533 60.766 61.300 -0.002 0.000 1.267 122 I CB 1.140 39.123 38.000 -0.029 0.000 1.386 122 I HN 0.388 nan 8.210 nan 0.000 0.476 123 R N 5.911 126.436 120.500 0.041 0.000 2.589 123 R HA 0.645 4.984 4.340 -0.002 0.000 0.293 123 R C -0.776 175.576 176.300 0.087 0.000 0.963 123 R CA -0.945 55.192 56.100 0.062 0.000 0.905 123 R CB 1.994 32.342 30.300 0.080 0.000 1.144 123 R HN 0.529 nan 8.270 nan 0.000 0.459 124 R N 1.553 122.106 120.500 0.088 0.000 2.387 124 R HA 0.226 4.565 4.340 -0.002 0.000 0.314 124 R C -1.026 175.367 176.300 0.154 0.000 0.958 124 R CA -0.622 55.540 56.100 0.104 0.000 0.846 124 R CB 1.896 32.221 30.300 0.042 0.000 1.147 124 R HN 0.574 nan 8.270 nan 0.000 0.447 125 W N 4.399 125.726 121.300 0.045 0.000 2.316 125 W HA 0.278 4.936 4.660 -0.002 0.000 0.308 125 W C -1.180 175.376 176.519 0.061 0.000 1.106 125 W CA -0.470 56.903 57.345 0.046 0.000 1.262 125 W CB 1.520 31.008 29.460 0.046 0.000 1.233 125 W HN 0.467 nan 8.180 nan 0.000 0.447 126 S N 6.726 121.997 115.700 -0.714 0.000 2.465 126 S HA 0.353 4.822 4.470 -0.002 0.000 0.279 126 S C 0.281 174.571 174.600 -0.516 0.000 1.201 126 S CA -0.601 57.324 58.200 -0.458 0.000 1.053 126 S CB 1.061 64.076 63.200 -0.308 0.000 0.953 126 S HN 0.406 nan 8.310 nan 0.000 0.488 127 L N 3.582 124.740 121.223 -0.109 0.000 2.464 127 L HA 0.399 4.738 4.340 -0.002 0.000 0.264 127 L C 0.739 177.623 176.870 0.023 0.000 1.199 127 L CA -0.264 54.614 54.840 0.064 0.000 0.818 127 L CB 0.357 42.608 42.059 0.319 0.000 1.102 127 L HN 0.466 nan 8.230 nan 0.000 0.473 128 R N 0.827 121.218 120.500 -0.182 0.000 2.494 128 R HA 0.156 4.495 4.340 -0.002 0.000 0.305 128 R C 0.409 176.079 176.300 -1.050 0.000 0.959 128 R CA -0.633 55.177 56.100 -0.483 0.000 0.864 128 R CB 2.027 32.151 30.300 -0.294 0.000 1.159 128 R HN 0.621 nan 8.270 nan 0.000 0.446 129 E N 2.680 121.988 120.200 -1.486 0.000 2.160 129 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 129 E C 1.324 177.518 176.600 -0.677 0.000 0.991 129 E CA 1.657 57.137 56.400 -1.533 0.000 0.810 129 E CB 0.133 29.438 29.700 -0.657 0.000 0.742 129 E HN 0.754 nan 8.360 nan 0.000 0.466 130 A N 0.632 123.196 122.820 -0.426 0.000 2.121 130 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 130 A C 1.270 178.744 177.584 -0.184 0.000 1.154 130 A CA 1.280 53.183 52.037 -0.223 0.000 0.679 130 A CB 0.024 18.933 19.000 -0.152 0.000 0.795 130 A HN 0.202 nan 8.150 nan 0.000 0.458 131 D N -1.037 119.217 120.400 -0.243 0.000 2.340 131 D HA 0.269 4.908 4.640 -0.002 0.000 0.217 131 D C 1.262 177.500 176.300 -0.105 0.000 1.081 131 D CA 0.863 54.786 54.000 -0.128 0.000 0.842 131 D CB 0.043 40.792 40.800 -0.085 0.000 0.934 131 D HN 0.481 nan 8.370 nan 0.000 0.511 132 G N 0.558 109.242 108.800 -0.194 0.000 2.198 132 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 132 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 132 G C 0.374 175.294 174.900 0.034 0.000 1.025 132 G CA 0.217 45.319 45.100 0.003 0.000 0.769 132 G HN 0.394 nan 8.290 nan 0.000 0.507 133 W N -2.115 119.177 121.300 -0.012 0.000 3.160 133 W HA -0.222 4.438 4.660 -0.000 0.000 0.299 133 W C 1.016 177.522 176.519 -0.021 0.000 1.141 133 W CA 0.668 57.961 57.345 -0.088 0.000 0.612 133 W CB -1.639 27.668 29.460 -0.255 0.000 2.186 133 W HN 0.794 nan 8.180 nan 0.000 1.364 134 Q N 1.346 121.240 119.800 0.156 0.000 2.327 134 Q HA 0.393 4.732 4.340 -0.002 0.000 0.254 134 Q C 0.102 176.198 176.000 0.161 0.000 0.952 134 Q CA -0.701 55.188 55.803 0.143 0.000 0.884 134 Q CB 0.906 29.706 28.738 0.103 0.000 1.224 134 Q HN 0.243 nan 8.270 nan 0.000 0.422 135 L N 3.873 125.196 121.223 0.167 0.000 2.367 135 L HA 0.323 4.662 4.340 -0.002 0.000 0.275 135 L C -0.404 176.557 176.870 0.151 0.000 1.129 135 L CA 0.578 55.538 54.840 0.199 0.000 0.839 135 L CB 1.129 43.283 42.059 0.159 0.000 1.133 135 L HN 0.853 nan 8.230 nan 0.000 0.453 136 T N -0.206 114.456 114.554 0.180 0.000 2.910 136 T HA 0.373 4.722 4.350 -0.002 0.000 0.287 136 T C 0.508 175.239 174.700 0.052 0.000 1.050 136 T CA -0.073 62.097 62.100 0.117 0.000 1.011 136 T CB 1.183 70.135 68.868 0.140 0.000 1.195 136 T HN 0.648 nan 8.240 nan 0.000 0.540 137 D N 0.001 120.416 120.400 0.024 0.000 2.371 137 D HA 0.019 4.658 4.640 -0.002 0.000 0.221 137 D C 1.887 178.152 176.300 -0.059 0.000 0.986 137 D CA 0.757 54.740 54.000 -0.029 0.000 0.899 137 D CB -0.679 40.114 40.800 -0.012 0.000 0.902 137 D HN 0.666 nan 8.370 nan 0.000 0.530 138 A N 0.942 123.769 122.820 0.012 0.000 2.019 138 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 138 A C 2.259 179.650 177.584 -0.321 0.000 1.164 138 A CA 0.779 52.839 52.037 0.039 0.000 0.644 138 A CB -0.887 18.308 19.000 0.325 0.000 0.805 138 A HN 0.382 nan 8.150 nan 0.000 0.449 139 I N -0.478 119.702 120.570 -0.650 0.000 2.454 139 I HA -0.220 3.949 4.170 -0.002 0.000 0.254 139 I C 2.031 177.751 176.117 -0.661 0.000 1.156 139 I CA 0.907 61.409 61.300 -1.330 0.000 1.433 139 I CB -0.064 37.188 38.000 -1.247 0.000 1.082 139 I HN 0.354 nan 8.210 nan 0.000 0.432 140 L N 1.178 122.184 121.223 -0.361 0.000 2.042 140 L HA -0.240 4.098 4.340 -0.002 0.000 0.210 140 L C 3.004 179.769 176.870 -0.174 0.000 1.076 140 L CA 2.029 56.738 54.840 -0.217 0.000 0.749 140 L CB -1.309 40.672 42.059 -0.131 0.000 0.893 140 L HN 0.375 nan 8.230 nan 0.000 0.432 141 E N 0.232 120.341 120.200 -0.152 0.000 2.274 141 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 141 E C 2.128 178.681 176.600 -0.078 0.000 0.996 141 E CA 1.060 57.411 56.400 -0.082 0.000 0.840 141 E CB -0.552 29.128 29.700 -0.034 0.000 0.772 141 E HN 0.593 nan 8.360 nan 0.000 0.491 142 A N -0.098 122.626 122.820 -0.160 0.000 2.169 142 A HA 0.353 4.672 4.320 -0.002 0.000 0.212 142 A C 1.263 178.799 177.584 -0.079 0.000 1.153 142 A CA -0.047 51.937 52.037 -0.089 0.000 0.756 142 A CB -0.098 18.812 19.000 -0.151 0.000 0.813 142 A HN 0.430 nan 8.150 nan 0.000 0.471 143 L N 1.970 123.120 121.223 -0.122 0.000 2.313 143 L HA 0.310 4.649 4.340 -0.002 0.000 0.282 143 L C 0.362 177.204 176.870 -0.046 0.000 1.092 143 L CA -0.214 54.576 54.840 -0.083 0.000 0.831 143 L CB 0.805 42.802 42.059 -0.102 0.000 1.159 143 L HN 0.350 nan 8.230 nan 0.000 0.442 144 T N -0.463 114.077 114.554 -0.024 0.000 2.916 144 T HA 0.407 4.756 4.350 -0.002 0.000 0.292 144 T C -2.174 172.519 174.700 -0.013 0.000 1.055 144 T CA -2.028 60.063 62.100 -0.014 0.000 1.009 144 T CB 2.174 71.041 68.868 -0.001 0.000 1.118 144 T HN 0.164 nan 8.240 nan 0.000 0.497 145 P HA -0.155 nan 4.420 nan 0.000 0.217 145 P C 1.200 178.497 177.300 -0.006 0.000 1.151 145 P CA 1.376 64.469 63.100 -0.012 0.000 0.849 145 P CB -0.033 31.660 31.700 -0.011 0.000 0.787 146 D N -1.146 119.253 120.400 -0.002 0.000 2.371 146 D HA -0.095 4.543 4.640 -0.002 0.000 0.221 146 D C 0.559 176.862 176.300 0.005 0.000 0.986 146 D CA 0.355 54.356 54.000 0.002 0.000 0.899 146 D CB -0.862 39.941 40.800 0.006 0.000 0.902 146 D HN 0.181 nan 8.370 nan 0.000 0.530 147 L N 0.909 122.134 121.223 0.004 0.000 2.380 147 L HA 0.090 4.429 4.340 -0.002 0.000 0.273 147 L C 1.066 177.939 176.870 0.004 0.000 1.138 147 L CA -0.265 54.580 54.840 0.008 0.000 0.832 147 L CB 1.029 43.092 42.059 0.007 0.000 1.124 147 L HN -0.182 nan 8.230 nan 0.000 0.454 148 D N 0.609 121.013 120.400 0.007 0.000 2.324 148 D HA 0.110 4.749 4.640 -0.002 0.000 0.212 148 D C -0.079 176.214 176.300 -0.012 0.000 0.984 148 D CA 0.676 54.676 54.000 0.000 0.000 0.885 148 D CB 0.568 41.367 40.800 -0.001 0.000 0.996 148 D HN 0.413 nan 8.370 nan 0.000 0.505 149 C N 0.521 119.818 119.300 -0.005 0.000 2.994 149 C HA 0.659 5.117 4.460 -0.002 0.000 0.305 149 C C -1.231 173.752 174.990 -0.011 0.000 1.251 149 C CA -0.972 58.017 59.018 -0.049 0.000 1.478 149 C CB 2.038 29.751 27.740 -0.044 0.000 1.922 149 C HN 0.201 nan 8.230 nan 0.000 0.472 150 L N 1.960 123.118 121.223 -0.109 0.000 2.439 150 L HA 0.759 5.098 4.340 -0.002 0.000 0.270 150 L C -1.675 175.084 176.870 -0.184 0.000 0.972 150 L CA -0.015 54.798 54.840 -0.046 0.000 0.836 150 L CB 0.781 42.799 42.059 -0.068 0.000 1.255 150 L HN 0.550 nan 8.230 nan 0.000 0.404 151 F N 5.684 125.542 119.950 -0.152 0.000 2.415 151 F HA 0.651 5.176 4.527 -0.002 0.000 0.348 151 F C -0.229 175.439 175.800 -0.220 0.000 1.119 151 F CA -0.389 57.445 58.000 -0.277 0.000 1.069 151 F CB 1.364 40.069 39.000 -0.491 0.000 1.124 151 F HN 0.270 nan 8.300 nan 0.000 0.472 152 L N 3.096 124.261 121.223 -0.098 0.000 2.370 152 L HA 0.550 4.889 4.340 -0.002 0.000 0.266 152 L C -1.035 175.837 176.870 0.003 0.000 1.002 152 L CA -0.836 53.993 54.840 -0.018 0.000 0.818 152 L CB 2.288 44.318 42.059 -0.048 0.000 1.325 152 L HN 0.582 nan 8.230 nan 0.000 0.418 153 C N 1.823 121.194 119.300 0.119 0.000 2.319 153 C HA 0.734 5.193 4.460 -0.002 0.000 0.323 153 C C 0.229 175.324 174.990 0.174 0.000 1.277 153 C CA -0.234 58.904 59.018 0.200 0.000 1.517 153 C CB 0.504 28.457 27.740 0.354 0.000 2.206 153 C HN 0.838 nan 8.230 nan 0.000 0.486 154 T N 4.973 119.627 114.554 0.166 0.000 2.963 154 T HA 0.527 4.876 4.350 -0.002 0.000 0.328 154 T C -2.630 172.190 174.700 0.200 0.000 1.048 154 T CA -1.137 61.057 62.100 0.157 0.000 1.033 154 T CB 1.322 70.261 68.868 0.118 0.000 1.010 154 T HN 0.609 nan 8.240 nan 0.000 0.469 155 P HA 0.274 nan 4.420 nan 0.000 0.274 155 P C -0.400 177.041 177.300 0.236 0.000 1.246 155 P CA -0.570 62.639 63.100 0.182 0.000 0.795 155 P CB 0.823 32.596 31.700 0.121 0.000 1.006 156 N N 1.398 120.212 118.700 0.190 0.000 2.525 156 N HA 0.062 4.801 4.740 -0.002 0.000 0.271 156 N C -0.261 175.368 175.510 0.198 0.000 1.194 156 N CA -0.085 53.086 53.050 0.200 0.000 0.964 156 N CB -0.151 38.424 38.487 0.147 0.000 1.126 156 N HN 0.317 nan 8.380 nan 0.000 0.452 157 N N 2.676 121.476 118.700 0.167 0.000 2.419 157 N HA 0.369 5.108 4.740 -0.002 0.000 0.277 157 N C -2.359 173.143 175.510 -0.014 0.000 1.006 157 N CA -1.969 51.100 53.050 0.032 0.000 0.923 157 N CB 1.677 40.232 38.487 0.114 0.000 1.140 157 N HN 0.408 nan 8.380 nan 0.000 0.488 158 P HA 0.134 nan 4.420 nan 0.000 0.274 158 P C 0.749 178.011 177.300 -0.062 0.000 1.352 158 P CA 0.198 63.136 63.100 -0.270 0.000 0.947 158 P CB 0.130 31.495 31.700 -0.558 0.000 1.437 159 T N -4.244 110.255 114.554 -0.093 0.000 2.995 159 T HA 0.105 4.454 4.350 -0.002 0.000 0.269 159 T C 1.732 176.455 174.700 0.039 0.000 1.091 159 T CA 1.249 63.306 62.100 -0.071 0.000 1.128 159 T CB -1.339 67.464 68.868 -0.107 0.000 0.891 159 T HN 0.190 nan 8.240 nan 0.000 0.492 160 G N 1.272 110.139 108.800 0.112 0.000 2.168 160 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.263 160 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.263 160 G C -0.013 174.832 174.900 -0.091 0.000 0.977 160 G CA 0.386 45.380 45.100 -0.176 0.000 0.659 160 G HN 0.680 nan 8.290 nan 0.000 0.533 161 L N -0.140 121.091 121.223 0.014 0.000 2.371 161 L HA 0.662 5.000 4.340 -0.002 0.000 0.272 161 L C 0.407 177.312 176.870 0.057 0.000 1.124 161 L CA -0.976 53.886 54.840 0.037 0.000 0.816 161 L CB 1.337 43.444 42.059 0.079 0.000 1.129 161 L HN 0.141 nan 8.230 nan 0.000 0.448 162 L N 5.497 126.748 121.223 0.047 0.000 2.298 162 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 162 L C -2.264 174.648 176.870 0.069 0.000 1.013 162 L CA -1.353 53.526 54.840 0.066 0.000 0.824 162 L CB 1.118 43.208 42.059 0.051 0.000 1.221 162 L HN 0.310 nan 8.230 nan 0.000 0.418 163 P HA 0.263 nan 4.420 nan 0.000 0.269 163 P C -0.644 176.702 177.300 0.076 0.000 1.215 163 P CA -0.028 63.118 63.100 0.077 0.000 0.780 163 P CB 0.334 32.079 31.700 0.075 0.000 0.898 164 E N 1.516 121.755 120.200 0.064 0.000 2.414 164 E HA -0.065 4.284 4.350 -0.002 0.000 0.263 164 E C 1.218 177.866 176.600 0.081 0.000 1.000 164 E CA -0.122 56.314 56.400 0.059 0.000 0.914 164 E CB 0.017 29.744 29.700 0.045 0.000 0.948 164 E HN 0.478 nan 8.360 nan 0.000 0.444 165 R N 2.509 123.057 120.500 0.080 0.000 2.096 165 R HA -0.093 4.246 4.340 -0.002 0.000 0.240 165 R C -0.720 175.646 176.300 0.109 0.000 1.139 165 R CA 2.469 58.633 56.100 0.106 0.000 0.952 165 R CB -1.179 29.147 30.300 0.043 0.000 0.854 165 R HN 0.556 nan 8.270 nan 0.000 0.436 166 P HA -0.135 nan 4.420 nan 0.000 0.216 166 P C 1.160 178.497 177.300 0.061 0.000 1.150 166 P CA 0.963 64.096 63.100 0.056 0.000 0.837 166 P CB -0.098 31.623 31.700 0.034 0.000 0.786 167 L N -1.080 120.176 121.223 0.056 0.000 2.056 167 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 167 L C 2.106 179.002 176.870 0.043 0.000 1.078 167 L CA 1.709 56.571 54.840 0.037 0.000 0.749 167 L CB -1.348 40.729 42.059 0.031 0.000 0.901 167 L HN -0.121 nan 8.230 nan 0.000 0.433 168 L N -0.794 120.480 121.223 0.084 0.000 2.083 168 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 168 L C 2.641 179.579 176.870 0.113 0.000 1.083 168 L CA 1.422 56.303 54.840 0.067 0.000 0.752 168 L CB -0.560 41.592 42.059 0.154 0.000 0.899 168 L HN 0.390 nan 8.230 nan 0.000 0.433 169 Q N 0.230 120.164 119.800 0.224 0.000 2.084 169 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 169 Q C 2.181 178.242 176.000 0.102 0.000 0.978 169 Q CA 1.977 57.910 55.803 0.216 0.000 0.844 169 Q CB -0.203 28.634 28.738 0.164 0.000 0.898 169 Q HN 0.433 nan 8.270 nan 0.000 0.426 170 A N 0.033 122.887 122.820 0.058 0.000 1.933 170 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 170 A C 2.109 179.691 177.584 -0.003 0.000 1.175 170 A CA 1.427 53.476 52.037 0.021 0.000 0.628 170 A CB -0.676 18.327 19.000 0.005 0.000 0.814 170 A HN 0.474 nan 8.150 nan 0.000 0.444 171 I N -0.379 120.179 120.570 -0.021 0.000 2.252 171 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 171 I C 2.968 179.066 176.117 -0.032 0.000 1.102 171 I CA 0.979 62.245 61.300 -0.056 0.000 1.385 171 I CB -0.326 37.619 38.000 -0.092 0.000 1.064 171 I HN 0.359 nan 8.210 nan 0.000 0.414 172 A N 0.554 123.365 122.820 -0.016 0.000 1.902 172 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 172 A C 1.931 179.611 177.584 0.160 0.000 1.181 172 A CA 2.067 54.136 52.037 0.053 0.000 0.623 172 A CB -0.559 18.460 19.000 0.032 0.000 0.818 172 A HN 0.336 nan 8.150 nan 0.000 0.443 173 D N -0.922 119.528 120.400 0.084 0.000 2.144 173 D HA -0.122 4.517 4.640 -0.002 0.000 0.200 173 D C 2.076 178.368 176.300 -0.014 0.000 0.978 173 D CA 1.311 55.333 54.000 0.037 0.000 0.833 173 D CB -0.296 40.520 40.800 0.027 0.000 0.961 173 D HN 0.526 nan 8.370 nan 0.000 0.470 174 R N 0.123 120.614 120.500 -0.014 0.000 2.075 174 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 174 R C 2.202 178.477 176.300 -0.042 0.000 1.126 174 R CA 1.174 57.252 56.100 -0.036 0.000 0.963 174 R CB -0.416 29.856 30.300 -0.045 0.000 0.858 174 R HN 0.121 nan 8.270 nan 0.000 0.435 175 C N 0.771 120.063 119.300 -0.014 0.000 2.429 175 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 175 C C 2.566 177.512 174.990 -0.074 0.000 1.262 175 C CA 1.004 60.027 59.018 0.008 0.000 1.733 175 C CB -0.692 27.110 27.740 0.103 0.000 2.010 175 C HN 0.560 nan 8.230 nan 0.000 0.483 176 K N 1.299 121.560 120.400 -0.231 0.000 2.063 176 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 176 K C 2.124 178.569 176.600 -0.259 0.000 1.048 176 K CA 2.062 58.010 56.287 -0.564 0.000 0.928 176 K CB -0.166 31.948 32.500 -0.643 0.000 0.713 176 K HN 0.637 nan 8.250 nan 0.000 0.442 177 S N 0.329 115.938 115.700 -0.151 0.000 2.428 177 S HA -0.035 4.434 4.470 -0.002 0.000 0.230 177 S C 1.687 176.243 174.600 -0.074 0.000 1.014 177 S CA 0.519 58.661 58.200 -0.097 0.000 0.957 177 S CB -0.138 63.021 63.200 -0.068 0.000 0.784 177 S HN 0.314 nan 8.310 nan 0.000 0.499 178 L N 1.455 122.638 121.223 -0.066 0.000 2.653 178 L HA 0.314 4.653 4.340 -0.002 0.000 0.231 178 L C 1.242 178.089 176.870 -0.039 0.000 1.153 178 L CA 0.294 55.107 54.840 -0.045 0.000 0.933 178 L CB -1.574 40.463 42.059 -0.037 0.000 1.175 178 L HN 0.640 nan 8.230 nan 0.000 0.473 179 N N 1.145 119.812 118.700 -0.054 0.000 2.738 179 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 179 N C -0.137 175.371 175.510 -0.004 0.000 1.047 179 N CA 1.143 54.173 53.050 -0.034 0.000 0.707 179 N CB -2.587 35.887 38.487 -0.022 0.000 0.937 179 N HN 0.379 nan 8.380 nan 0.000 0.545 180 I N -0.176 120.398 120.570 0.007 0.000 2.441 180 I HA 0.356 4.525 4.170 -0.002 0.000 0.295 180 I C -0.154 176.007 176.117 0.074 0.000 0.994 180 I CA -1.022 60.291 61.300 0.022 0.000 1.144 180 I CB 1.708 39.710 38.000 0.002 0.000 1.314 180 I HN 0.335 nan 8.210 nan 0.000 0.445 181 N N 5.294 124.020 118.700 0.043 0.000 2.514 181 N HA 0.309 5.048 4.740 -0.002 0.000 0.277 181 N C -0.973 174.508 175.510 -0.048 0.000 1.126 181 N CA -0.427 52.667 53.050 0.073 0.000 0.978 181 N CB 2.019 40.517 38.487 0.017 0.000 1.106 181 N HN 0.290 nan 8.380 nan 0.000 0.461 182 L N 3.792 124.985 121.223 -0.050 0.000 2.298 182 L HA 0.508 4.847 4.340 -0.002 0.000 0.284 182 L C -1.139 175.597 176.870 -0.223 0.000 1.013 182 L CA -0.502 54.226 54.840 -0.187 0.000 0.824 182 L CB 0.676 42.603 42.059 -0.220 0.000 1.221 182 L HN 0.334 nan 8.230 nan 0.000 0.418 183 I N 6.275 126.599 120.570 -0.411 0.000 2.330 183 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 183 I C -0.567 175.348 176.117 -0.337 0.000 1.001 183 I CA -0.075 60.960 61.300 -0.442 0.000 1.193 183 I CB 1.246 38.637 38.000 -1.015 0.000 1.345 183 I HN 0.426 nan 8.210 nan 0.000 0.461 184 L N 5.450 126.550 121.223 -0.205 0.000 2.280 184 L HA 0.412 4.751 4.340 -0.002 0.000 0.287 184 L C -0.248 176.591 176.870 -0.052 0.000 1.023 184 L CA -0.603 54.149 54.840 -0.147 0.000 0.819 184 L CB 1.138 43.093 42.059 -0.173 0.000 1.212 184 L HN 0.483 nan 8.230 nan 0.000 0.420 185 D N 3.611 124.011 120.400 0.000 0.000 2.411 185 D HA 0.068 4.707 4.640 -0.002 0.000 0.225 185 D C 0.257 176.625 176.300 0.114 0.000 1.156 185 D CA -0.023 54.032 54.000 0.092 0.000 0.874 185 D CB 0.817 41.754 40.800 0.227 0.000 1.034 185 D HN 0.516 nan 8.370 nan 0.000 0.502 186 E N 2.368 122.611 120.200 0.073 0.000 2.349 186 E HA 0.156 4.505 4.350 -0.002 0.000 0.201 186 E C 1.423 178.068 176.600 0.076 0.000 1.087 186 E CA -0.337 56.122 56.400 0.098 0.000 1.128 186 E CB 0.548 30.295 29.700 0.078 0.000 1.188 186 E HN 0.545 nan 8.360 nan 0.000 0.445 187 A N 0.338 123.183 122.820 0.042 0.000 1.958 187 A HA -0.183 4.136 4.320 -0.002 0.000 0.221 187 A C 1.384 178.874 177.584 -0.156 0.000 1.178 187 A CA 1.350 53.313 52.037 -0.123 0.000 0.642 187 A CB -0.303 18.536 19.000 -0.268 0.000 0.816 187 A HN 0.326 nan 8.150 nan 0.000 0.453 188 F N -2.235 117.844 119.950 0.214 0.000 2.654 188 F HA 0.306 4.833 4.527 -0.001 0.000 0.303 188 F C 1.387 177.390 175.800 0.339 0.000 1.099 188 F CA -0.366 57.859 58.000 0.375 0.000 1.270 188 F CB 0.245 39.486 39.000 0.401 0.000 1.024 188 F HN 0.155 nan 8.300 nan 0.000 0.548 189 I N 0.409 121.173 120.570 0.322 0.000 2.614 189 I HA -0.243 3.926 4.170 -0.002 0.000 0.258 189 I C 1.745 177.954 176.117 0.154 0.000 1.189 189 I CA 1.584 63.020 61.300 0.227 0.000 1.462 189 I CB -0.192 37.906 38.000 0.163 0.000 1.092 189 I HN -0.012 nan 8.210 nan 0.000 0.442 190 D N -0.091 120.296 120.400 -0.022 0.000 2.264 190 D HA -0.153 4.486 4.640 -0.002 0.000 0.208 190 D C 1.962 178.166 176.300 -0.160 0.000 0.966 190 D CA 1.259 55.014 54.000 -0.407 0.000 0.864 190 D CB -0.187 39.781 40.800 -1.386 0.000 0.933 190 D HN 0.377 nan 8.370 nan 0.000 0.499 191 F N 0.641 120.714 119.950 0.206 0.000 2.407 191 F HA 0.090 4.616 4.527 -0.002 0.000 0.299 191 F C 1.263 177.229 175.800 0.277 0.000 1.097 191 F CA 0.240 58.528 58.000 0.481 0.000 1.422 191 F CB 0.023 39.303 39.000 0.466 0.000 1.067 191 F HN -0.183 nan 8.300 nan 0.000 0.539 192 I N 2.334 123.059 120.570 0.259 0.000 2.322 192 I HA 0.159 4.328 4.170 -0.002 0.000 0.292 192 I C -2.281 173.585 176.117 -0.417 0.000 1.060 192 I CA -2.081 59.191 61.300 -0.045 0.000 1.309 192 I CB 0.188 38.186 38.000 -0.004 0.000 1.415 192 I HN -0.323 nan 8.210 nan 0.000 0.492 193 P HA -0.080 nan 4.420 nan 0.000 0.260 193 P C -0.077 176.492 177.300 -1.218 0.000 1.172 193 P CA 0.668 62.590 63.100 -1.963 0.000 0.760 193 P CB 0.079 30.915 31.700 -1.440 0.000 0.773 194 H N -0.694 117.785 119.070 -0.986 0.000 3.395 194 H HA -0.161 4.393 4.556 -0.002 0.000 0.222 194 H C -0.010 175.246 175.328 -0.119 0.000 1.099 194 H CA 0.818 56.680 56.048 -0.310 0.000 1.182 194 H CB -1.638 27.984 29.762 -0.234 0.000 1.188 194 H HN 0.529 nan 8.280 nan 0.000 0.317 195 E N 1.321 121.495 120.200 -0.042 0.000 2.152 195 E HA 0.152 4.501 4.350 -0.002 0.000 0.285 195 E C 1.466 178.122 176.600 0.092 0.000 1.043 195 E CA 0.640 57.058 56.400 0.030 0.000 0.839 195 E CB 0.985 30.700 29.700 0.025 0.000 1.069 195 E HN 0.524 nan 8.360 nan 0.000 0.399 196 T N 0.245 114.846 114.554 0.080 0.000 3.067 196 T HA 0.225 4.574 4.350 -0.002 0.000 0.257 196 T C 1.054 175.814 174.700 0.099 0.000 1.105 196 T CA 0.365 62.523 62.100 0.098 0.000 1.104 196 T CB 0.089 68.991 68.868 0.058 0.000 0.925 196 T HN 0.612 nan 8.240 nan 0.000 0.498 197 G N 1.089 109.944 108.800 0.093 0.000 2.698 197 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.233 197 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.233 197 G C -0.121 174.841 174.900 0.103 0.000 1.352 197 G CA -0.122 45.076 45.100 0.164 0.000 0.879 197 G HN 0.252 nan 8.290 nan 0.000 0.567 198 F N 0.297 120.254 119.950 0.012 0.000 2.695 198 F HA 0.395 4.920 4.527 -0.002 0.000 0.303 198 F C 2.544 178.335 175.800 -0.014 0.000 1.091 198 F CA 0.132 58.126 58.000 -0.011 0.000 1.300 198 F CB 0.067 39.039 39.000 -0.046 0.000 1.071 198 F HN 0.337 nan 8.300 nan 0.000 0.578 199 I N 1.015 121.656 120.570 0.118 0.000 2.264 199 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 199 I C -0.558 175.624 176.117 0.108 0.000 1.111 199 I CA 1.258 62.604 61.300 0.077 0.000 1.382 199 I CB -1.303 36.677 38.000 -0.034 0.000 1.060 199 I HN -0.005 nan 8.210 nan 0.000 0.418 200 P HA -0.092 nan 4.420 nan 0.000 0.228 200 P C 0.578 177.903 177.300 0.041 0.000 1.151 200 P CA 1.000 64.136 63.100 0.061 0.000 0.770 200 P CB 0.105 31.816 31.700 0.017 0.000 0.786 201 A N -1.590 121.239 122.820 0.015 0.000 2.503 201 A HA 0.215 4.534 4.320 -0.002 0.000 0.263 201 A C 1.523 179.132 177.584 0.041 0.000 1.258 201 A CA -0.126 51.917 52.037 0.010 0.000 0.936 201 A CB -0.785 18.164 19.000 -0.086 0.000 1.070 201 A HN 0.073 nan 8.150 nan 0.000 0.522 202 L N -0.851 120.389 121.223 0.029 0.000 2.240 202 L HA -0.096 4.242 4.340 -0.002 0.000 0.211 202 L C 3.037 179.764 176.870 -0.238 0.000 1.106 202 L CA 1.103 55.853 54.840 -0.150 0.000 0.793 202 L CB -0.698 41.191 42.059 -0.283 0.000 0.927 202 L HN 0.497 nan 8.230 nan 0.000 0.446 203 K N 0.762 121.168 120.400 0.010 0.000 2.052 203 K HA -0.286 4.033 4.320 -0.002 0.000 0.215 203 K C 1.525 178.122 176.600 -0.006 0.000 1.053 203 K CA 2.428 58.793 56.287 0.129 0.000 0.934 203 K CB -1.903 30.760 32.500 0.271 0.000 0.717 203 K HN 0.592 nan 8.250 nan 0.000 0.450 204 D N 0.385 120.788 120.400 0.006 0.000 2.427 204 D HA 0.187 4.826 4.640 -0.002 0.000 0.224 204 D C 0.146 176.452 176.300 0.010 0.000 1.157 204 D CA -0.240 53.763 54.000 0.005 0.000 0.828 204 D CB -0.050 40.766 40.800 0.027 0.000 0.974 204 D HN 0.464 nan 8.370 nan 0.000 0.498 205 N N 0.856 119.535 118.700 -0.034 0.000 2.752 205 N HA 0.163 4.902 4.740 -0.002 0.000 0.260 205 N C -2.401 173.033 175.510 -0.127 0.000 1.562 205 N CA -0.855 52.223 53.050 0.045 0.000 0.788 205 N CB 2.311 40.808 38.487 0.016 0.000 1.192 205 N HN 0.154 nan 8.380 nan 0.000 0.503 206 P HA -0.098 nan 4.420 nan 0.000 0.242 206 P C 0.573 177.728 177.300 -0.242 0.000 1.197 206 P CA 0.874 63.803 63.100 -0.285 0.000 0.765 206 P CB -0.140 31.438 31.700 -0.204 0.000 0.936 207 H N -2.170 116.778 119.070 -0.204 0.000 2.553 207 H HA 0.335 4.890 4.556 -0.002 0.000 0.265 207 H C 0.793 176.076 175.328 -0.074 0.000 0.964 207 H CA -0.491 55.511 56.048 -0.078 0.000 1.156 207 H CB -0.466 29.275 29.762 -0.035 0.000 1.411 207 H HN 0.046 nan 8.280 nan 0.000 0.558 208 I N 1.476 121.642 120.570 -0.674 0.000 2.359 208 I HA 0.153 4.322 4.170 -0.002 0.000 0.294 208 I C -1.086 174.737 176.117 -0.490 0.000 0.987 208 I CA -0.664 60.316 61.300 -0.533 0.000 1.225 208 I CB 0.905 38.585 38.000 -0.533 0.000 1.366 208 I HN 0.204 nan 8.210 nan 0.000 0.466 209 W N 5.350 126.472 121.300 -0.296 0.000 2.656 209 W HA 0.602 5.261 4.660 -0.002 0.000 0.327 209 W C -0.949 175.452 176.519 -0.197 0.000 1.041 209 W CA -0.661 56.551 57.345 -0.222 0.000 1.229 209 W CB 1.530 30.858 29.460 -0.219 0.000 1.397 209 W HN -0.005 nan 8.180 nan 0.000 0.479 210 V N 4.909 124.850 119.914 0.046 0.000 2.495 210 V HA 0.465 4.583 4.120 -0.002 0.000 0.298 210 V C -0.181 175.919 176.094 0.011 0.000 1.031 210 V CA -1.075 61.229 62.300 0.007 0.000 0.871 210 V CB 1.326 33.145 31.823 -0.007 0.000 0.988 210 V HN 0.364 nan 8.190 nan 0.000 0.432 211 L N 5.869 127.084 121.223 -0.013 0.000 2.295 211 L HA 0.703 5.042 4.340 -0.002 0.000 0.285 211 L C 0.003 176.783 176.870 -0.151 0.000 1.035 211 L CA -0.545 54.270 54.840 -0.041 0.000 0.806 211 L CB 1.260 43.344 42.059 0.042 0.000 1.214 211 L HN 0.486 nan 8.230 nan 0.000 0.426 212 R N 1.410 121.691 120.500 -0.365 0.000 2.807 212 R HA 0.671 5.010 4.340 -0.002 0.000 0.276 212 R C -1.041 175.033 176.300 -0.375 0.000 0.979 212 R CA -0.783 55.020 56.100 -0.495 0.000 0.928 212 R CB 2.168 31.814 30.300 -1.090 0.000 1.191 212 R HN 0.585 nan 8.270 nan 0.000 0.471 213 S N 0.691 116.284 115.700 -0.180 0.000 2.541 213 S HA 0.463 4.932 4.470 -0.002 0.000 0.280 213 S C -0.159 174.492 174.600 0.085 0.000 1.112 213 S CA -0.492 57.676 58.200 -0.053 0.000 0.925 213 S CB 1.133 64.270 63.200 -0.104 0.000 1.067 213 S HN 0.443 nan 8.310 nan 0.000 0.479 214 L N 3.530 124.858 121.223 0.174 0.000 2.640 214 L HA 0.204 4.543 4.340 -0.002 0.000 0.230 214 L C 2.476 179.500 176.870 0.258 0.000 1.123 214 L CA 0.817 55.845 54.840 0.313 0.000 0.900 214 L CB 0.033 42.258 42.059 0.277 0.000 1.146 214 L HN 0.940 nan 8.230 nan 0.000 0.484 215 T N -3.481 111.154 114.554 0.134 0.000 2.857 215 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 215 T C 1.866 176.652 174.700 0.144 0.000 1.048 215 T CA 1.105 63.270 62.100 0.110 0.000 1.139 215 T CB -0.005 68.892 68.868 0.049 0.000 0.874 215 T HN 0.113 nan 8.240 nan 0.000 0.455 216 K N 0.344 120.839 120.400 0.159 0.000 2.067 216 K HA 0.286 4.604 4.320 -0.002 0.000 0.203 216 K C 1.769 178.655 176.600 0.475 0.000 1.048 216 K CA 0.688 57.164 56.287 0.315 0.000 0.954 216 K CB -0.583 32.114 32.500 0.328 0.000 0.737 216 K HN 0.248 nan 8.250 nan 0.000 0.444 217 F N -0.046 119.964 119.950 0.099 0.000 2.234 217 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 217 F C 1.003 176.695 175.800 -0.180 0.000 1.087 217 F CA 1.278 59.086 58.000 -0.320 0.000 1.340 217 F CB 0.146 38.753 39.000 -0.655 0.000 1.031 217 F HN 0.030 nan 8.300 nan 0.000 0.500 218 Y N -0.547 119.853 120.300 0.167 0.000 2.507 218 Y HA 0.521 5.070 4.550 -0.002 0.000 0.254 218 Y C 1.199 177.069 175.900 -0.049 0.000 1.171 218 Y CA 0.052 58.098 58.100 -0.089 0.000 1.238 218 Y CB -0.260 38.058 38.460 -0.236 0.000 1.148 218 Y HN 0.012 nan 8.280 nan 0.000 0.525 219 A N 1.778 124.703 122.820 0.175 0.000 2.739 219 A HA -0.236 4.083 4.320 -0.002 0.000 0.296 219 A C 0.386 178.010 177.584 0.067 0.000 1.488 219 A CA 1.362 53.472 52.037 0.121 0.000 0.746 219 A CB -2.518 16.550 19.000 0.114 0.000 1.047 219 A HN 0.744 nan 8.150 nan 0.000 0.477 220 I N -3.309 117.303 120.570 0.070 0.000 3.176 220 I HA 0.296 4.465 4.170 -0.002 0.000 0.339 220 I C -1.142 174.997 176.117 0.036 0.000 1.505 220 I CA -1.158 60.161 61.300 0.031 0.000 0.969 220 I CB 0.756 38.758 38.000 0.005 0.000 1.636 220 I HN 0.083 nan 8.210 nan 0.000 0.523 221 P HA -0.089 nan 4.420 nan 0.000 0.222 221 P C 1.531 178.845 177.300 0.024 0.000 1.147 221 P CA 1.684 64.805 63.100 0.035 0.000 0.790 221 P CB 0.147 31.872 31.700 0.041 0.000 0.780 222 G N -0.286 108.525 108.800 0.019 0.000 2.572 222 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.216 222 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.216 222 G C 1.549 176.454 174.900 0.007 0.000 1.133 222 G CA -0.014 45.093 45.100 0.012 0.000 0.791 222 G HN 0.234 nan 8.290 nan 0.000 0.538 223 L N -0.836 120.390 121.223 0.006 0.000 2.354 223 L HA 0.210 4.549 4.340 -0.002 0.000 0.212 223 L C 0.340 177.213 176.870 0.006 0.000 1.091 223 L CA -0.097 54.743 54.840 -0.000 0.000 0.828 223 L CB 0.150 42.203 42.059 -0.012 0.000 0.973 223 L HN 0.125 nan 8.230 nan 0.000 0.461 224 R N 0.515 121.023 120.500 0.013 0.000 1.761 224 R HA -0.125 4.213 4.340 -0.002 0.000 0.392 224 R C -1.257 175.054 176.300 0.017 0.000 1.218 224 R CA 0.281 56.392 56.100 0.018 0.000 0.940 224 R CB -1.926 28.385 30.300 0.018 0.000 2.917 224 R HN 0.162 nan 8.270 nan 0.000 0.491 225 L N 0.654 121.897 121.223 0.033 0.000 2.588 225 L HA 0.803 5.142 4.340 -0.002 0.000 0.263 225 L C -0.107 176.820 176.870 0.094 0.000 0.935 225 L CA 0.500 55.366 54.840 0.044 0.000 0.891 225 L CB 2.288 44.359 42.059 0.021 0.000 1.318 225 L HN 0.774 nan 8.230 nan 0.000 0.409 226 G N 2.435 111.310 108.800 0.125 0.000 2.788 226 G HA2 0.731 4.690 3.960 -0.002 0.000 0.293 226 G HA3 0.731 4.690 3.960 -0.002 0.000 0.293 226 G C -2.035 173.042 174.900 0.294 0.000 1.392 226 G CA -0.099 45.092 45.100 0.152 0.000 0.810 226 G HN 0.948 nan 8.290 nan 0.000 0.508 227 Y N -2.400 117.954 120.300 0.090 0.000 2.677 227 Y HA 0.780 5.329 4.550 -0.002 0.000 0.334 227 Y C -1.907 174.072 175.900 0.132 0.000 1.196 227 Y CA -1.532 56.638 58.100 0.116 0.000 1.059 227 Y CB 1.615 40.154 38.460 0.131 0.000 1.315 227 Y HN 0.760 nan 8.280 nan 0.000 0.455 228 L N 2.146 123.548 121.223 0.298 0.000 2.362 228 L HA 0.914 5.253 4.340 -0.002 0.000 0.271 228 L C -1.622 175.411 176.870 0.272 0.000 1.002 228 L CA -0.880 54.096 54.840 0.226 0.000 0.818 228 L CB 2.165 44.375 42.059 0.252 0.000 1.298 228 L HN 0.661 nan 8.230 nan 0.000 0.420 229 V N 4.134 124.159 119.914 0.186 0.000 2.638 229 V HA 0.693 4.812 4.120 -0.002 0.000 0.306 229 V C -0.867 175.171 176.094 -0.093 0.000 1.052 229 V CA -0.617 61.758 62.300 0.125 0.000 0.885 229 V CB 1.758 33.662 31.823 0.134 0.000 0.999 229 V HN 0.919 nan 8.190 nan 0.000 0.424 230 N N 1.266 119.795 118.700 -0.284 0.000 2.636 230 N HA 0.324 5.063 4.740 -0.002 0.000 0.261 230 N C 0.180 175.112 175.510 -0.962 0.000 1.195 230 N CA 0.127 52.714 53.050 -0.772 0.000 0.902 230 N CB 2.232 39.867 38.487 -1.420 0.000 1.627 230 N HN 0.571 nan 8.380 nan 0.000 0.491 231 S N 0.306 115.257 115.700 -1.248 0.000 2.597 231 S HA 0.122 4.591 4.470 -0.002 0.000 0.224 231 S C -0.044 174.086 174.600 -0.783 0.000 0.955 231 S CA -0.344 56.864 58.200 -1.653 0.000 0.933 231 S CB -0.179 61.913 63.200 -1.846 0.000 0.788 231 S HN 0.585 nan 8.310 nan 0.000 0.488 232 D N 2.262 122.304 120.400 -0.597 0.000 2.365 232 D HA 0.171 4.810 4.640 -0.002 0.000 0.237 232 D C 0.185 176.380 176.300 -0.175 0.000 1.190 232 D CA -0.161 53.655 54.000 -0.307 0.000 0.867 232 D CB 0.931 41.577 40.800 -0.258 0.000 1.050 232 D HN -0.022 nan 8.370 nan 0.000 0.491 233 D N 3.351 123.707 120.400 -0.074 0.000 2.103 233 D HA -0.212 4.427 4.640 -0.002 0.000 0.190 233 D C 1.759 178.071 176.300 0.020 0.000 0.997 233 D CA 1.809 55.814 54.000 0.009 0.000 0.833 233 D CB -0.214 40.610 40.800 0.040 0.000 0.961 233 D HN 0.579 nan 8.370 nan 0.000 0.447 234 A N 0.958 123.790 122.820 0.019 0.000 1.902 234 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 234 A C 2.322 179.946 177.584 0.066 0.000 1.181 234 A CA 2.537 54.597 52.037 0.038 0.000 0.623 234 A CB -0.776 18.244 19.000 0.033 0.000 0.818 234 A HN 0.260 nan 8.150 nan 0.000 0.443 235 A N -1.256 121.616 122.820 0.085 0.000 1.930 235 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 235 A C 2.152 179.877 177.584 0.236 0.000 1.175 235 A CA 1.873 54.026 52.037 0.194 0.000 0.627 235 A CB -0.433 18.766 19.000 0.333 0.000 0.815 235 A HN 0.408 nan 8.150 nan 0.000 0.443 236 M N -0.401 119.289 119.600 0.150 0.000 2.175 236 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 236 M C 2.467 178.836 176.300 0.114 0.000 1.063 236 M CA 1.366 56.756 55.300 0.150 0.000 1.119 236 M CB -1.437 31.200 32.600 0.061 0.000 1.377 236 M HN 0.489 nan 8.290 nan 0.000 0.415 237 A N -0.167 122.703 122.820 0.084 0.000 1.902 237 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 237 A C 2.375 179.998 177.584 0.066 0.000 1.181 237 A CA 1.807 53.882 52.037 0.064 0.000 0.623 237 A CB -0.707 18.323 19.000 0.051 0.000 0.818 237 A HN 0.477 nan 8.150 nan 0.000 0.443 238 R N -1.166 119.380 120.500 0.077 0.000 2.075 238 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 238 R C 1.982 178.323 176.300 0.068 0.000 1.126 238 R CA 1.627 57.767 56.100 0.065 0.000 0.963 238 R CB -0.268 30.072 30.300 0.067 0.000 0.858 238 R HN 0.401 nan 8.270 nan 0.000 0.435 239 M N 0.445 120.104 119.600 0.099 0.000 2.149 239 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 239 M C 2.005 178.356 176.300 0.086 0.000 1.064 239 M CA 1.559 56.919 55.300 0.099 0.000 1.102 239 M CB -0.822 31.874 32.600 0.160 0.000 1.369 239 M HN 0.163 nan 8.290 nan 0.000 0.408 240 R N -0.510 120.039 120.500 0.081 0.000 2.189 240 R HA -0.079 4.260 4.340 -0.002 0.000 0.223 240 R C 2.231 178.557 176.300 0.044 0.000 1.092 240 R CA 0.833 56.973 56.100 0.067 0.000 0.989 240 R CB -0.047 30.286 30.300 0.056 0.000 0.876 240 R HN 0.489 nan 8.270 nan 0.000 0.457 241 R N -0.147 120.375 120.500 0.036 0.000 2.062 241 R HA -0.013 4.326 4.340 -0.002 0.000 0.218 241 R C 2.550 178.861 176.300 0.018 0.000 1.161 241 R CA 1.000 57.110 56.100 0.016 0.000 0.994 241 R CB -0.690 29.619 30.300 0.014 0.000 0.888 241 R HN 0.156 nan 8.270 nan 0.000 0.442 242 Q N 1.410 121.227 119.800 0.029 0.000 2.522 242 Q HA -0.106 4.233 4.340 -0.002 0.000 0.216 242 Q C 1.108 177.131 176.000 0.038 0.000 0.986 242 Q CA 1.877 57.698 55.803 0.030 0.000 0.901 242 Q CB -1.261 27.496 28.738 0.033 0.000 0.954 242 Q HN 0.585 nan 8.270 nan 0.000 0.502 243 Q N -0.378 119.447 119.800 0.041 0.000 2.259 243 Q HA 0.722 5.061 4.340 -0.002 0.000 0.249 243 Q C 0.136 176.151 176.000 0.026 0.000 0.914 243 Q CA -0.194 55.640 55.803 0.051 0.000 0.904 243 Q CB 0.619 29.401 28.738 0.074 0.000 1.213 243 Q HN 0.805 nan 8.270 nan 0.000 0.428 244 M N 4.081 123.703 119.600 0.038 0.000 2.217 244 M HA 0.342 4.821 4.480 -0.002 0.000 0.354 244 M C -2.013 174.292 176.300 0.007 0.000 1.225 244 M CA -1.571 53.744 55.300 0.024 0.000 1.137 244 M CB 1.408 34.041 32.600 0.056 0.000 1.576 244 M HN 0.563 nan 8.290 nan 0.000 0.461 245 P HA -0.066 nan 4.420 nan 0.000 0.271 245 P C -0.811 176.497 177.300 0.012 0.000 1.218 245 P CA 0.309 63.216 63.100 -0.323 0.000 0.780 245 P CB 0.251 31.419 31.700 -0.887 0.000 0.901 246 W N 0.199 121.632 121.300 0.222 0.000 5.271 246 W HA -0.197 4.462 4.660 -0.002 0.000 0.364 246 W C 1.268 177.956 176.519 0.281 0.000 1.342 246 W CA 0.831 58.356 57.345 0.300 0.000 0.899 246 W CB -2.900 26.725 29.460 0.274 0.000 2.450 246 W HN 0.577 nan 8.180 nan 0.000 1.508 247 S N -1.248 114.683 115.700 0.384 0.000 2.428 247 S HA 0.083 4.552 4.470 -0.002 0.000 0.230 247 S C 0.691 175.384 174.600 0.154 0.000 1.014 247 S CA 1.035 59.370 58.200 0.224 0.000 0.957 247 S CB 0.038 63.317 63.200 0.131 0.000 0.784 247 S HN 0.029 nan 8.310 nan 0.000 0.499 248 V N 4.220 124.202 119.914 0.113 0.000 2.406 248 V HA 0.312 4.431 4.120 -0.002 0.000 0.272 248 V C 0.240 176.440 176.094 0.177 0.000 1.043 248 V CA -0.920 61.356 62.300 -0.041 0.000 0.915 248 V CB 0.376 31.856 31.823 -0.572 0.000 0.988 248 V HN 0.696 nan 8.190 nan 0.000 0.466 249 N N 4.612 123.380 118.700 0.113 0.000 2.444 249 N HA 0.332 5.070 4.740 -0.002 0.000 0.255 249 N C 1.059 176.651 175.510 0.136 0.000 1.255 249 N CA 0.182 53.307 53.050 0.125 0.000 0.933 249 N CB 1.075 39.597 38.487 0.057 0.000 1.143 249 N HN 0.573 nan 8.380 nan 0.000 0.453 250 A N 1.167 124.056 122.820 0.114 0.000 1.978 250 A HA -0.104 4.215 4.320 -0.002 0.000 0.220 250 A C 1.989 179.605 177.584 0.054 0.000 1.170 250 A CA 1.050 53.148 52.037 0.102 0.000 0.636 250 A CB -0.915 18.114 19.000 0.049 0.000 0.810 250 A HN 0.719 nan 8.150 nan 0.000 0.448 251 L N -1.217 120.019 121.223 0.022 0.000 2.131 251 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 251 L C 3.055 179.915 176.870 -0.016 0.000 1.087 251 L CA 0.815 55.651 54.840 -0.006 0.000 0.767 251 L CB -0.581 41.468 42.059 -0.018 0.000 0.917 251 L HN 0.419 nan 8.230 nan 0.000 0.441 252 A N 0.428 123.245 122.820 -0.005 0.000 1.902 252 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 252 A C 2.556 180.116 177.584 -0.040 0.000 1.181 252 A CA 1.722 53.744 52.037 -0.026 0.000 0.623 252 A CB -0.628 18.362 19.000 -0.018 0.000 0.818 252 A HN 0.377 nan 8.150 nan 0.000 0.443 253 A N -0.408 122.411 122.820 -0.002 0.000 1.902 253 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 253 A C 2.149 179.716 177.584 -0.029 0.000 1.181 253 A CA 1.764 53.801 52.037 0.000 0.000 0.623 253 A CB -0.635 18.453 19.000 0.148 0.000 0.818 253 A HN 0.784 nan 8.150 nan 0.000 0.443 254 L N -0.161 121.050 121.223 -0.020 0.000 2.017 254 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 254 L C 2.626 179.435 176.870 -0.101 0.000 1.073 254 L CA 2.384 57.194 54.840 -0.051 0.000 0.745 254 L CB -0.934 41.100 42.059 -0.041 0.000 0.894 254 L HN 0.320 nan 8.230 nan 0.000 0.432 255 A N -0.315 122.440 122.820 -0.107 0.000 1.908 255 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 255 A C 2.347 179.797 177.584 -0.224 0.000 1.181 255 A CA 1.723 53.666 52.037 -0.157 0.000 0.627 255 A CB -1.700 17.222 19.000 -0.129 0.000 0.818 255 A HN 0.573 nan 8.150 nan 0.000 0.445 256 G N -0.429 108.254 108.800 -0.196 0.000 2.418 256 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 256 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 256 G C 1.407 176.134 174.900 -0.289 0.000 1.158 256 G CA 1.048 45.995 45.100 -0.255 0.000 0.771 256 G HN 0.673 nan 8.290 nan 0.000 0.545 257 E N -0.040 120.034 120.200 -0.210 0.000 2.051 257 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 257 E C 2.725 179.200 176.600 -0.210 0.000 0.991 257 E CA 1.101 57.389 56.400 -0.187 0.000 0.799 257 E CB -0.196 29.429 29.700 -0.125 0.000 0.748 257 E HN 0.293 nan 8.360 nan 0.000 0.449 258 V N 1.504 121.292 119.914 -0.211 0.000 2.295 258 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 258 V C 2.366 178.284 176.094 -0.294 0.000 1.049 258 V CA 1.781 63.954 62.300 -0.212 0.000 1.024 258 V CB -0.824 30.888 31.823 -0.186 0.000 0.648 258 V HN 0.337 nan 8.190 nan 0.000 0.447 259 A N -0.038 122.523 122.820 -0.432 0.000 1.917 259 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 259 A C 2.151 179.371 177.584 -0.607 0.000 1.182 259 A CA 1.899 53.525 52.037 -0.685 0.000 0.633 259 A CB -0.654 17.656 19.000 -1.149 0.000 0.819 259 A HN 0.531 nan 8.150 nan 0.000 0.448 260 L N -0.589 120.336 121.223 -0.497 0.000 2.456 260 L HA -0.134 4.205 4.340 -0.002 0.000 0.224 260 L C 2.099 178.889 176.870 -0.133 0.000 1.148 260 L CA 0.526 55.171 54.840 -0.324 0.000 0.825 260 L CB -0.284 41.570 42.059 -0.342 0.000 0.937 260 L HN 0.393 nan 8.230 nan 0.000 0.450 261 Q N -0.932 118.781 119.800 -0.145 0.000 2.392 261 Q HA 0.033 4.372 4.340 -0.002 0.000 0.203 261 Q C 0.294 176.270 176.000 -0.041 0.000 0.917 261 Q CA 0.304 56.062 55.803 -0.075 0.000 0.939 261 Q CB -0.015 28.670 28.738 -0.089 0.000 1.063 261 Q HN 0.261 nan 8.270 nan 0.000 0.516 262 D N 0.712 121.085 120.400 -0.046 0.000 2.383 262 D HA 0.137 4.776 4.640 -0.002 0.000 0.245 262 D C 0.778 177.136 176.300 0.098 0.000 1.263 262 D CA 0.135 54.148 54.000 0.022 0.000 0.936 262 D CB 0.629 41.434 40.800 0.008 0.000 1.053 262 D HN 0.174 nan 8.370 nan 0.000 0.507 263 S N 2.450 118.191 115.700 0.068 0.000 2.603 263 S HA 0.104 4.573 4.470 -0.002 0.000 0.229 263 S C 1.509 176.150 174.600 0.068 0.000 0.972 263 S CA 0.897 59.138 58.200 0.069 0.000 0.935 263 S CB 0.175 63.400 63.200 0.042 0.000 0.769 263 S HN 0.485 nan 8.310 nan 0.000 0.536 264 A N -0.997 121.878 122.820 0.091 0.000 2.288 264 A HA 0.255 4.574 4.320 -0.002 0.000 0.216 264 A C 1.634 179.251 177.584 0.055 0.000 1.199 264 A CA -0.003 52.068 52.037 0.056 0.000 0.891 264 A CB -0.539 18.489 19.000 0.048 0.000 0.923 264 A HN 0.758 nan 8.150 nan 0.000 0.500 265 W N 1.124 122.375 121.300 -0.082 0.000 2.335 265 W HA -0.258 4.401 4.660 -0.002 0.000 0.311 265 W C 2.079 178.444 176.519 -0.256 0.000 1.213 265 W CA 2.261 59.517 57.345 -0.150 0.000 1.274 265 W CB -0.213 29.202 29.460 -0.075 0.000 1.148 265 W HN 0.594 nan 8.180 nan 0.000 0.498 266 Q N 0.246 120.004 119.800 -0.069 0.000 2.030 266 Q HA -0.342 3.997 4.340 -0.002 0.000 0.204 266 Q C 2.297 177.909 176.000 -0.647 0.000 0.986 266 Q CA 2.335 57.906 55.803 -0.386 0.000 0.843 266 Q CB -0.522 27.948 28.738 -0.446 0.000 0.904 266 Q HN 0.131 nan 8.270 nan 0.000 0.420 267 Q N 0.232 119.811 119.800 -0.369 0.000 2.084 267 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 267 Q C 1.791 177.763 176.000 -0.046 0.000 0.978 267 Q CA 2.091 57.812 55.803 -0.136 0.000 0.844 267 Q CB -0.626 28.102 28.738 -0.016 0.000 0.898 267 Q HN 0.480 nan 8.270 nan 0.000 0.426 268 A N -0.729 121.996 122.820 -0.159 0.000 1.908 268 A HA -0.191 4.127 4.320 -0.002 0.000 0.218 268 A C 2.317 179.829 177.584 -0.120 0.000 1.181 268 A CA 2.092 54.031 52.037 -0.164 0.000 0.627 268 A CB -1.085 17.724 19.000 -0.318 0.000 0.818 268 A HN 0.505 nan 8.150 nan 0.000 0.445 269 T N -1.455 112.903 114.554 -0.327 0.000 2.777 269 T HA -0.153 4.196 4.350 -0.002 0.000 0.266 269 T C 1.594 176.527 174.700 0.389 0.000 1.040 269 T CA 1.264 63.289 62.100 -0.125 0.000 1.141 269 T CB -0.311 68.221 68.868 -0.560 0.000 0.868 269 T HN 0.660 nan 8.240 nan 0.000 0.444 270 W N 1.718 123.115 121.300 0.162 0.000 2.358 270 W HA -0.060 4.599 4.660 -0.001 0.000 0.303 270 W C 2.433 179.022 176.519 0.117 0.000 1.208 270 W CA 0.364 57.794 57.345 0.143 0.000 1.274 270 W CB -1.478 28.018 29.460 0.061 0.000 1.138 270 W HN 0.463 nan 8.180 nan 0.000 0.515 271 H N -1.327 117.918 119.070 0.291 0.000 2.319 271 H HA -0.248 4.307 4.556 -0.002 0.000 0.299 271 H C 2.122 177.556 175.328 0.176 0.000 1.092 271 H CA 2.458 58.617 56.048 0.185 0.000 1.302 271 H CB -0.904 28.939 29.762 0.134 0.000 1.373 271 H HN 0.252 nan 8.280 nan 0.000 0.497 272 W N 1.437 122.815 121.300 0.130 0.000 2.335 272 W HA -0.210 4.449 4.660 -0.001 0.000 0.311 272 W C 2.296 178.838 176.519 0.038 0.000 1.213 272 W CA 1.379 58.762 57.345 0.064 0.000 1.274 272 W CB -0.855 28.627 29.460 0.036 0.000 1.148 272 W HN 0.217 nan 8.180 nan 0.000 0.498 273 L N 1.655 122.713 121.223 -0.275 0.000 2.046 273 L HA -0.083 4.255 4.340 -0.002 0.000 0.208 273 L C 2.568 179.213 176.870 -0.376 0.000 1.077 273 L CA 2.059 56.530 54.840 -0.615 0.000 0.747 273 L CB -0.970 40.975 42.059 -0.189 0.000 0.896 273 L HN -0.025 nan 8.230 nan 0.000 0.432 274 R N -0.597 119.776 120.500 -0.212 0.000 2.120 274 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 274 R C 2.131 178.301 176.300 -0.216 0.000 1.123 274 R CA 1.428 57.414 56.100 -0.191 0.000 0.975 274 R CB -0.392 29.820 30.300 -0.145 0.000 0.866 274 R HN 0.628 nan 8.270 nan 0.000 0.446 275 E N 0.905 120.941 120.200 -0.274 0.000 2.045 275 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 275 E C 1.739 178.254 176.600 -0.141 0.000 0.953 275 E CA 0.751 57.030 56.400 -0.202 0.000 0.859 275 E CB -0.643 28.920 29.700 -0.229 0.000 0.854 275 E HN 0.236 nan 8.360 nan 0.000 0.471 276 E N 0.916 121.024 120.200 -0.154 0.000 2.077 276 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 276 E C 2.219 178.731 176.600 -0.147 0.000 0.989 276 E CA 1.864 58.209 56.400 -0.092 0.000 0.800 276 E CB -0.933 28.781 29.700 0.024 0.000 0.746 276 E HN 0.429 nan 8.360 nan 0.000 0.452 277 G N 0.203 108.751 108.800 -0.420 0.000 2.440 277 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 277 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 277 G C 1.702 176.569 174.900 -0.055 0.000 1.154 277 G CA 1.260 46.176 45.100 -0.307 0.000 0.767 277 G HN 0.465 nan 8.290 nan 0.000 0.552 278 A N 0.312 123.080 122.820 -0.086 0.000 1.929 278 A HA 0.089 4.407 4.320 -0.002 0.000 0.216 278 A C 2.328 179.965 177.584 0.089 0.000 1.176 278 A CA 1.608 53.647 52.037 0.004 0.000 0.628 278 A CB -0.380 18.592 19.000 -0.046 0.000 0.816 278 A HN 0.302 nan 8.150 nan 0.000 0.444 279 R N -1.398 119.139 120.500 0.060 0.000 2.092 279 R HA -0.138 4.201 4.340 -0.002 0.000 0.231 279 R C 1.911 178.299 176.300 0.147 0.000 1.119 279 R CA 1.771 57.921 56.100 0.083 0.000 0.970 279 R CB -0.503 29.837 30.300 0.068 0.000 0.864 279 R HN 0.489 nan 8.270 nan 0.000 0.440 280 F N 0.776 120.734 119.950 0.014 0.000 2.146 280 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 280 F C 2.081 177.903 175.800 0.036 0.000 1.096 280 F CA 1.415 59.433 58.000 0.030 0.000 1.275 280 F CB -0.888 38.145 39.000 0.055 0.000 1.008 280 F HN 0.075 nan 8.300 nan 0.000 0.480 281 Y N 1.118 121.377 120.300 -0.068 0.000 2.181 281 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 281 Y C 2.456 178.251 175.900 -0.175 0.000 1.146 281 Y CA 2.141 60.124 58.100 -0.195 0.000 1.164 281 Y CB -0.693 37.704 38.460 -0.105 0.000 0.982 281 Y HN 0.098 nan 8.280 nan 0.000 0.515 282 Q N 0.296 119.997 119.800 -0.165 0.000 2.084 282 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 282 Q C 2.576 178.421 176.000 -0.259 0.000 0.978 282 Q CA 1.544 57.199 55.803 -0.246 0.000 0.844 282 Q CB -0.836 27.867 28.738 -0.059 0.000 0.898 282 Q HN 0.647 nan 8.270 nan 0.000 0.426 283 A N 0.778 123.488 122.820 -0.183 0.000 1.933 283 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 283 A C 2.263 179.698 177.584 -0.249 0.000 1.175 283 A CA 0.980 52.922 52.037 -0.159 0.000 0.628 283 A CB -0.683 18.279 19.000 -0.062 0.000 0.814 283 A HN 0.302 nan 8.150 nan 0.000 0.444 284 L N -0.844 120.144 121.223 -0.392 0.000 2.046 284 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 284 L C 2.477 179.137 176.870 -0.349 0.000 1.077 284 L CA 1.179 55.773 54.840 -0.410 0.000 0.747 284 L CB -0.549 41.183 42.059 -0.545 0.000 0.896 284 L HN 0.468 nan 8.230 nan 0.000 0.432 285 C N -0.494 118.543 119.300 -0.437 0.000 2.449 285 C HA -0.095 4.364 4.460 -0.002 0.000 0.283 285 C C 3.065 177.906 174.990 -0.248 0.000 1.453 285 C CA 1.021 59.810 59.018 -0.382 0.000 1.779 285 C CB -1.273 26.155 27.740 -0.520 0.000 1.779 285 C HN 0.653 nan 8.230 nan 0.000 0.546 286 Q N -0.103 119.569 119.800 -0.212 0.000 2.424 286 Q HA 0.339 4.677 4.340 -0.002 0.000 0.204 286 Q C 0.761 176.686 176.000 -0.125 0.000 0.933 286 Q CA 0.504 56.220 55.803 -0.146 0.000 0.929 286 Q CB -0.409 28.258 28.738 -0.118 0.000 1.037 286 Q HN 0.788 nan 8.270 nan 0.000 0.511 287 L N 2.375 123.513 121.223 -0.142 0.000 2.397 287 L HA 0.316 4.655 4.340 -0.002 0.000 0.271 287 L C -1.912 174.895 176.870 -0.107 0.000 1.148 287 L CA -1.939 52.831 54.840 -0.118 0.000 0.825 287 L CB 0.936 42.917 42.059 -0.130 0.000 1.117 287 L HN 0.253 nan 8.230 nan 0.000 0.456 288 P HA 0.196 nan 4.420 nan 0.000 0.278 288 P C 0.087 177.343 177.300 -0.074 0.000 1.266 288 P CA -0.517 62.538 63.100 -0.075 0.000 0.807 288 P CB 1.082 32.746 31.700 -0.060 0.000 1.094 289 L N -2.288 118.895 121.223 -0.066 0.000 3.737 289 L HA -0.224 4.115 4.340 -0.002 0.000 0.418 289 L C -0.052 176.777 176.870 -0.069 0.000 1.216 289 L CA 0.408 55.212 54.840 -0.060 0.000 0.915 289 L CB -1.574 40.454 42.059 -0.051 0.000 1.834 289 L HN 0.347 nan 8.230 nan 0.000 0.943 290 L N -0.821 120.351 121.223 -0.084 0.000 2.493 290 L HA 0.644 4.983 4.340 -0.002 0.000 0.265 290 L C -0.159 176.641 176.870 -0.116 0.000 0.954 290 L CA 0.163 54.948 54.840 -0.092 0.000 0.844 290 L CB 2.266 44.262 42.059 -0.105 0.000 1.302 290 L HN -0.063 nan 8.230 nan 0.000 0.405 291 T N 3.576 118.057 114.554 -0.121 0.000 2.794 291 T HA 0.721 5.069 4.350 -0.002 0.000 0.280 291 T C -0.918 173.655 174.700 -0.211 0.000 0.987 291 T CA -0.394 61.588 62.100 -0.197 0.000 0.993 291 T CB 1.505 70.241 68.868 -0.219 0.000 0.939 291 T HN 0.326 nan 8.240 nan 0.000 0.449 292 V N 4.098 123.859 119.914 -0.255 0.000 2.444 292 V HA 0.397 4.516 4.120 -0.002 0.000 0.294 292 V C -0.952 175.066 176.094 -0.127 0.000 1.022 292 V CA -1.071 61.149 62.300 -0.132 0.000 0.850 292 V CB 0.802 32.533 31.823 -0.152 0.000 0.992 292 V HN 0.800 nan 8.190 nan 0.000 0.426 293 Y N 5.672 126.059 120.300 0.146 0.000 2.304 293 Y HA 0.350 4.899 4.550 -0.002 0.000 0.327 293 Y C -1.485 174.497 175.900 0.137 0.000 1.209 293 Y CA -2.048 56.145 58.100 0.155 0.000 1.299 293 Y CB 0.965 39.525 38.460 0.167 0.000 1.249 293 Y HN 0.429 nan 8.280 nan 0.000 0.519 294 P HA 0.073 nan 4.420 nan 0.000 0.230 294 P C 0.070 177.316 177.300 -0.090 0.000 1.791 294 P CA -0.021 63.071 63.100 -0.013 0.000 1.020 294 P CB -0.310 31.382 31.700 -0.014 0.000 1.977 295 G N 2.498 111.232 108.800 -0.111 0.000 2.441 295 G HA2 0.038 3.997 3.960 -0.002 0.000 0.243 295 G HA3 0.038 3.997 3.960 -0.002 0.000 0.243 295 G C 0.946 175.671 174.900 -0.292 0.000 1.281 295 G CA -0.544 44.422 45.100 -0.223 0.000 0.854 295 G HN 0.236 nan 8.290 nan 0.000 0.560 296 R N 1.329 121.663 120.500 -0.277 0.000 2.312 296 R HA 0.247 4.586 4.340 -0.002 0.000 0.205 296 R C 1.168 177.341 176.300 -0.212 0.000 0.904 296 R CA 0.571 56.541 56.100 -0.217 0.000 1.052 296 R CB 0.069 30.294 30.300 -0.125 0.000 1.014 296 R HN 0.530 nan 8.270 nan 0.000 0.503 297 A N 2.094 124.692 122.820 -0.370 0.000 3.837 297 A HA 0.230 4.549 4.320 -0.002 0.000 0.159 297 A C 0.212 177.555 177.584 -0.402 0.000 1.157 297 A CA -0.476 51.392 52.037 -0.282 0.000 0.890 297 A CB 0.190 19.070 19.000 -0.199 0.000 1.553 297 A HN 0.243 nan 8.150 nan 0.000 0.642 298 N N -0.159 118.278 118.700 -0.438 0.000 2.597 298 N HA 0.267 5.006 4.740 -0.002 0.000 0.269 298 N C -0.925 174.599 175.510 0.023 0.000 1.204 298 N CA 0.059 52.982 53.050 -0.212 0.000 0.947 298 N CB -0.479 37.855 38.487 -0.255 0.000 1.258 298 N HN 0.619 nan 8.380 nan 0.000 0.508 299 Y N -2.904 117.327 120.300 -0.116 0.000 2.641 299 Y HA 0.667 5.216 4.550 -0.002 0.000 0.333 299 Y C -1.897 174.015 175.900 0.019 0.000 1.174 299 Y CA -1.498 56.591 58.100 -0.018 0.000 1.057 299 Y CB 0.987 39.368 38.460 -0.132 0.000 1.322 299 Y HN -0.147 nan 8.280 nan 0.000 0.457 300 L N 2.751 124.125 121.223 0.250 0.000 2.431 300 L HA 0.528 4.867 4.340 -0.002 0.000 0.266 300 L C -1.371 175.641 176.870 0.236 0.000 0.978 300 L CA -1.083 53.862 54.840 0.176 0.000 0.822 300 L CB 2.351 44.508 42.059 0.164 0.000 1.310 300 L HN 0.731 nan 8.230 nan 0.000 0.409 301 L N 3.756 125.120 121.223 0.236 0.000 2.305 301 L HA 0.576 4.915 4.340 -0.002 0.000 0.281 301 L C -1.007 176.084 176.870 0.368 0.000 1.085 301 L CA 0.291 55.279 54.840 0.248 0.000 0.813 301 L CB 0.825 42.961 42.059 0.128 0.000 1.157 301 L HN 0.409 nan 8.230 nan 0.000 0.436 302 L N 5.322 126.733 121.223 0.314 0.000 2.354 302 L HA 0.635 4.974 4.340 -0.002 0.000 0.269 302 L C -0.330 176.682 176.870 0.237 0.000 1.005 302 L CA -0.813 54.176 54.840 0.249 0.000 0.819 302 L CB 1.906 44.067 42.059 0.169 0.000 1.311 302 L HN 0.600 nan 8.230 nan 0.000 0.423 303 R N 1.609 122.170 120.500 0.102 0.000 2.409 303 R HA 0.376 4.715 4.340 -0.002 0.000 0.313 303 R C -1.105 175.156 176.300 -0.066 0.000 0.953 303 R CA -0.455 55.562 56.100 -0.138 0.000 0.849 303 R CB 1.510 31.674 30.300 -0.227 0.000 1.171 303 R HN 0.765 nan 8.270 nan 0.000 0.458 304 C N 4.897 124.200 119.300 0.006 0.000 2.566 304 C HA 0.220 4.679 4.460 -0.002 0.000 0.393 304 C C 1.139 176.115 174.990 -0.023 0.000 1.309 304 C CA -0.444 58.583 59.018 0.014 0.000 1.801 304 C CB 0.148 27.937 27.740 0.081 0.000 2.493 304 C HN 0.830 nan 8.230 nan 0.000 0.575 305 E N 3.540 123.717 120.200 -0.037 0.000 2.502 305 E HA 0.040 4.389 4.350 -0.002 0.000 0.194 305 E C 0.387 176.975 176.600 -0.020 0.000 1.062 305 E CA 0.430 56.809 56.400 -0.034 0.000 0.867 305 E CB -0.005 29.670 29.700 -0.041 0.000 0.888 305 E HN 0.636 nan 8.360 nan 0.000 0.510 306 R N 0.800 121.292 120.500 -0.014 0.000 2.278 306 R HA 0.192 4.530 4.340 -0.002 0.000 0.322 306 R C 1.196 177.502 176.300 0.010 0.000 1.058 306 R CA 0.160 56.255 56.100 -0.008 0.000 0.991 306 R CB 0.653 30.942 30.300 -0.018 0.000 1.140 306 R HN 0.133 nan 8.270 nan 0.000 0.518 307 E N 2.137 122.346 120.200 0.015 0.000 2.049 307 E HA -0.228 4.120 4.350 -0.002 0.000 0.198 307 E C 1.153 177.772 176.600 0.032 0.000 1.007 307 E CA 2.071 58.488 56.400 0.029 0.000 0.809 307 E CB -0.791 28.924 29.700 0.024 0.000 0.749 307 E HN 0.775 nan 8.360 nan 0.000 0.450 308 D N -0.833 119.578 120.400 0.019 0.000 2.941 308 D HA 0.471 5.110 4.640 -0.002 0.000 0.236 308 D C 0.164 176.472 176.300 0.013 0.000 1.147 308 D CA 0.736 54.747 54.000 0.017 0.000 0.975 308 D CB -1.423 39.382 40.800 0.009 0.000 1.162 308 D HN 1.407 nan 8.370 nan 0.000 0.444 309 I N -0.232 120.352 120.570 0.022 0.000 2.630 309 I HA 0.407 4.575 4.170 -0.002 0.000 0.279 309 I C -0.753 175.379 176.117 0.025 0.000 1.235 309 I CA -1.105 60.200 61.300 0.007 0.000 1.096 309 I CB 1.502 39.491 38.000 -0.018 0.000 1.318 309 I HN 0.142 nan 8.210 nan 0.000 0.457 310 D N 4.520 124.940 120.400 0.034 0.000 2.383 310 D HA 0.235 4.873 4.640 -0.002 0.000 0.245 310 D C 1.128 177.400 176.300 -0.046 0.000 1.263 310 D CA -0.137 53.908 54.000 0.075 0.000 0.936 310 D CB 1.416 42.266 40.800 0.083 0.000 1.053 310 D HN 0.622 nan 8.370 nan 0.000 0.507 311 L N 4.297 125.368 121.223 -0.255 0.000 2.042 311 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 311 L C 2.394 179.053 176.870 -0.351 0.000 1.076 311 L CA 1.831 56.371 54.840 -0.500 0.000 0.749 311 L CB -0.487 40.899 42.059 -1.121 0.000 0.893 311 L HN 0.561 nan 8.230 nan 0.000 0.432 312 Q N -0.983 118.681 119.800 -0.227 0.000 2.046 312 Q HA -0.252 4.087 4.340 -0.002 0.000 0.200 312 Q C 2.400 178.412 176.000 0.020 0.000 0.975 312 Q CA 2.299 58.106 55.803 0.007 0.000 0.836 312 Q CB -0.020 28.853 28.738 0.224 0.000 0.896 312 Q HN 0.481 nan 8.270 nan 0.000 0.428 313 R N 0.238 120.758 120.500 0.035 0.000 2.073 313 R HA -0.149 4.189 4.340 -0.002 0.000 0.234 313 R C 2.353 178.654 176.300 0.001 0.000 1.134 313 R CA 2.238 58.355 56.100 0.028 0.000 0.952 313 R CB -2.074 28.247 30.300 0.035 0.000 0.850 313 R HN 0.578 nan 8.270 nan 0.000 0.433 314 R N 0.202 120.687 120.500 -0.026 0.000 2.096 314 R HA 0.139 4.478 4.340 -0.002 0.000 0.235 314 R C 2.470 178.748 176.300 -0.036 0.000 1.127 314 R CA 1.719 57.798 56.100 -0.036 0.000 0.968 314 R CB -1.091 29.173 30.300 -0.060 0.000 0.861 314 R HN 0.424 nan 8.270 nan 0.000 0.440 315 L N 0.208 121.401 121.223 -0.049 0.000 2.179 315 L HA 0.151 4.490 4.340 -0.002 0.000 0.208 315 L C 2.494 179.366 176.870 0.004 0.000 1.096 315 L CA 0.922 55.743 54.840 -0.033 0.000 0.779 315 L CB -0.293 41.736 42.059 -0.049 0.000 0.922 315 L HN 0.330 nan 8.230 nan 0.000 0.443 316 L N -0.459 120.774 121.223 0.016 0.000 2.079 316 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 316 L C 2.548 179.433 176.870 0.025 0.000 1.081 316 L CA 2.057 56.917 54.840 0.033 0.000 0.752 316 L CB -0.532 41.551 42.059 0.040 0.000 0.896 316 L HN 0.539 nan 8.230 nan 0.000 0.433 317 T N -3.533 111.029 114.554 0.015 0.000 2.929 317 T HA -0.190 4.158 4.350 -0.002 0.000 0.271 317 T C 1.684 176.392 174.700 0.012 0.000 1.085 317 T CA 1.360 63.467 62.100 0.013 0.000 1.125 317 T CB -0.367 68.504 68.868 0.006 0.000 0.874 317 T HN 0.465 nan 8.240 nan 0.000 0.494 318 Q N 0.361 120.167 119.800 0.010 0.000 2.322 318 Q HA 0.458 4.797 4.340 -0.002 0.000 0.203 318 Q C 1.213 177.229 176.000 0.025 0.000 0.923 318 Q CA 0.267 56.077 55.803 0.012 0.000 0.949 318 Q CB -0.538 28.200 28.738 0.001 0.000 1.039 318 Q HN 0.555 nan 8.270 nan 0.000 0.496 319 R N -1.663 118.857 120.500 0.032 0.000 3.651 319 R HA -0.115 4.224 4.340 -0.002 0.000 0.292 319 R C -0.791 175.549 176.300 0.067 0.000 1.161 319 R CA 0.865 56.992 56.100 0.046 0.000 0.787 319 R CB -2.891 27.433 30.300 0.041 0.000 1.249 319 R HN 0.682 nan 8.270 nan 0.000 0.476 320 I N 0.472 121.084 120.570 0.070 0.000 2.447 320 I HA 0.282 4.451 4.170 -0.002 0.000 0.287 320 I C -0.485 175.699 176.117 0.112 0.000 1.023 320 I CA -1.274 60.092 61.300 0.110 0.000 1.083 320 I CB 1.653 39.699 38.000 0.076 0.000 1.245 320 I HN -0.107 nan 8.210 nan 0.000 0.434 321 L N 8.924 130.241 121.223 0.157 0.000 2.275 321 L HA 0.648 4.986 4.340 -0.002 0.000 0.288 321 L C -0.384 176.608 176.870 0.203 0.000 1.046 321 L CA -0.073 54.857 54.840 0.151 0.000 0.805 321 L CB 0.843 42.981 42.059 0.133 0.000 1.193 321 L HN 0.514 nan 8.230 nan 0.000 0.426 322 I N 1.294 121.972 120.570 0.179 0.000 3.067 322 I HA 0.692 4.861 4.170 -0.002 0.000 0.312 322 I C -0.555 175.700 176.117 0.229 0.000 1.073 322 I CA -1.335 60.098 61.300 0.221 0.000 1.016 322 I CB 1.747 39.853 38.000 0.177 0.000 1.227 322 I HN 0.600 nan 8.210 nan 0.000 0.456 323 R N 2.254 122.906 120.500 0.253 0.000 2.265 323 R HA 0.397 4.736 4.340 -0.002 0.000 0.314 323 R C -0.537 175.929 176.300 0.278 0.000 1.053 323 R CA -0.031 56.211 56.100 0.237 0.000 0.931 323 R CB 1.020 31.450 30.300 0.216 0.000 1.024 323 R HN 0.799 nan 8.270 nan 0.000 0.457 324 S N 3.371 119.207 115.700 0.225 0.000 2.475 324 S HA 0.190 4.658 4.470 -0.002 0.000 0.281 324 S C 0.243 174.879 174.600 0.060 0.000 1.198 324 S CA -0.841 57.426 58.200 0.113 0.000 1.063 324 S CB 0.520 63.793 63.200 0.122 0.000 0.972 324 S HN 0.798 nan 8.310 nan 0.000 0.486 325 C N 4.497 123.765 119.300 -0.053 0.000 2.693 325 C HA 0.391 4.850 4.460 -0.002 0.000 0.286 325 C C 2.446 177.490 174.990 0.090 0.000 1.277 325 C CA 0.038 59.125 59.018 0.116 0.000 1.705 325 C CB -1.849 25.800 27.740 -0.151 0.000 1.879 325 C HN 0.982 nan 8.230 nan 0.000 0.607 326 A N 2.920 125.725 122.820 -0.024 0.000 2.024 326 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 326 A C 1.904 179.483 177.584 -0.008 0.000 1.164 326 A CA 2.203 54.227 52.037 -0.022 0.000 0.643 326 A CB -0.488 18.492 19.000 -0.033 0.000 0.806 326 A HN 0.729 nan 8.150 nan 0.000 0.451 327 N N -1.529 117.158 118.700 -0.021 0.000 2.461 327 N HA 0.006 4.745 4.740 -0.002 0.000 0.188 327 N C -0.414 174.989 175.510 -0.177 0.000 1.134 327 N CA -0.018 52.964 53.050 -0.112 0.000 0.878 327 N CB -0.691 37.690 38.487 -0.177 0.000 0.972 327 N HN 0.493 nan 8.380 nan 0.000 0.456 328 Y N 0.706 120.914 120.300 -0.153 0.000 2.327 328 Y HA 0.385 4.934 4.550 -0.002 0.000 0.336 328 Y C -1.934 173.863 175.900 -0.172 0.000 1.035 328 Y CA -2.455 55.542 58.100 -0.172 0.000 1.165 328 Y CB 1.093 39.420 38.460 -0.221 0.000 1.181 328 Y HN -0.050 nan 8.280 nan 0.000 0.494 329 P HA 0.089 nan 4.420 nan 0.000 0.267 329 P C 0.648 177.917 177.300 -0.051 0.000 1.209 329 P CA 1.405 64.485 63.100 -0.034 0.000 0.763 329 P CB 0.658 32.336 31.700 -0.037 0.000 0.816 330 G N 2.352 111.117 108.800 -0.058 0.000 2.259 330 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 330 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 330 G C -0.184 174.615 174.900 -0.169 0.000 1.001 330 G CA -0.468 44.595 45.100 -0.062 0.000 0.627 330 G HN 0.442 nan 8.290 nan 0.000 0.501 331 L N 1.672 122.728 121.223 -0.279 0.000 2.334 331 L HA 0.680 5.019 4.340 -0.002 0.000 0.272 331 L C 0.202 177.012 176.870 -0.099 0.000 1.020 331 L CA -0.752 53.834 54.840 -0.424 0.000 0.812 331 L CB 1.604 43.257 42.059 -0.676 0.000 1.264 331 L HN 0.450 nan 8.230 nan 0.000 0.439 332 D N -1.391 119.062 120.400 0.087 0.000 2.616 332 D HA 0.211 4.850 4.640 -0.002 0.000 0.260 332 D C 0.819 177.185 176.300 0.110 0.000 1.158 332 D CA -0.362 53.711 54.000 0.122 0.000 1.085 332 D CB 0.686 41.580 40.800 0.158 0.000 1.222 332 D HN 0.420 nan 8.370 nan 0.000 0.626 333 S N -1.326 114.405 115.700 0.051 0.000 2.537 333 S HA -0.147 4.322 4.470 -0.002 0.000 0.240 333 S C 1.457 176.026 174.600 -0.053 0.000 0.981 333 S CA 0.368 58.562 58.200 -0.010 0.000 0.948 333 S CB -0.543 62.682 63.200 0.041 0.000 0.759 333 S HN 0.433 nan 8.310 nan 0.000 0.531 334 R N -0.517 119.973 120.500 -0.017 0.000 2.240 334 R HA 0.189 4.527 4.340 -0.002 0.000 0.203 334 R C -0.427 175.718 176.300 -0.258 0.000 1.011 334 R CA 0.349 56.408 56.100 -0.068 0.000 1.007 334 R CB -0.032 30.167 30.300 -0.168 0.000 0.911 334 R HN 0.471 nan 8.270 nan 0.000 0.468 335 Y N -0.307 119.802 120.300 -0.318 0.000 2.323 335 Y HA 0.293 4.842 4.550 -0.002 0.000 0.331 335 Y C -0.292 175.150 175.900 -0.763 0.000 1.092 335 Y CA -0.563 57.334 58.100 -0.338 0.000 1.150 335 Y CB 0.791 39.091 38.460 -0.267 0.000 1.200 335 Y HN -0.144 nan 8.280 nan 0.000 0.472 336 Y N 0.897 121.286 120.300 0.149 0.000 2.615 336 Y HA 0.631 5.179 4.550 -0.002 0.000 0.341 336 Y C -0.424 175.543 175.900 0.111 0.000 1.089 336 Y CA -1.508 56.659 58.100 0.111 0.000 1.049 336 Y CB 2.110 40.617 38.460 0.080 0.000 1.296 336 Y HN 0.401 nan 8.280 nan 0.000 0.470 337 R N 1.432 122.089 120.500 0.263 0.000 2.686 337 R HA 0.822 5.160 4.340 -0.002 0.000 0.283 337 R C -1.993 174.465 176.300 0.264 0.000 0.978 337 R CA -0.888 55.342 56.100 0.217 0.000 0.897 337 R CB 1.958 32.334 30.300 0.126 0.000 1.192 337 R HN 0.632 nan 8.270 nan 0.000 0.457 338 V N 0.684 120.778 119.914 0.300 0.000 2.735 338 V HA 0.870 4.989 4.120 -0.002 0.000 0.310 338 V C 0.006 176.391 176.094 0.485 0.000 1.061 338 V CA -0.958 61.584 62.300 0.402 0.000 0.913 338 V CB 1.530 33.573 31.823 0.366 0.000 1.005 338 V HN 0.939 nan 8.190 nan 0.000 0.428 339 A N 4.248 127.397 122.820 0.548 0.000 2.296 339 A HA 0.784 5.103 4.320 -0.002 0.000 0.264 339 A C -0.049 177.824 177.584 0.482 0.000 1.097 339 A CA -0.577 51.695 52.037 0.393 0.000 0.811 339 A CB 0.186 19.264 19.000 0.129 0.000 1.072 339 A HN 0.926 nan 8.150 nan 0.000 0.495 340 I N 0.981 121.741 120.570 0.316 0.000 2.355 340 I HA 0.354 4.523 4.170 -0.002 0.000 0.288 340 I C 0.611 176.911 176.117 0.305 0.000 0.999 340 I CA -0.159 61.272 61.300 0.218 0.000 1.163 340 I CB 1.141 39.243 38.000 0.171 0.000 1.316 340 I HN 0.763 nan 8.210 nan 0.000 0.454 341 R N 2.877 123.449 120.500 0.121 0.000 3.378 341 R HA 0.494 4.833 4.340 -0.002 0.000 0.224 341 R C 0.071 176.495 176.300 0.207 0.000 1.689 341 R CA -0.703 55.441 56.100 0.074 0.000 0.985 341 R CB 0.746 30.878 30.300 -0.280 0.000 1.957 341 R HN 0.676 nan 8.270 nan 0.000 0.541 342 S N -0.043 115.688 115.700 0.052 0.000 2.600 342 S HA 0.163 4.632 4.470 -0.002 0.000 0.265 342 S C 1.175 175.849 174.600 0.123 0.000 1.325 342 S CA -0.078 58.179 58.200 0.094 0.000 1.002 342 S CB 1.377 64.579 63.200 0.003 0.000 0.921 342 S HN 0.655 nan 8.310 nan 0.000 0.554 343 A N 2.279 125.182 122.820 0.139 0.000 1.883 343 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 343 A C 2.454 180.093 177.584 0.091 0.000 1.186 343 A CA 2.056 54.160 52.037 0.111 0.000 0.624 343 A CB -1.771 17.296 19.000 0.112 0.000 0.822 343 A HN 1.417 nan 8.150 nan 0.000 0.444 344 A N -0.798 122.070 122.820 0.080 0.000 1.883 344 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 344 A C 2.142 179.784 177.584 0.097 0.000 1.186 344 A CA 1.784 53.866 52.037 0.074 0.000 0.624 344 A CB -0.632 18.401 19.000 0.056 0.000 0.822 344 A HN 0.665 nan 8.150 nan 0.000 0.444 345 Q N -0.516 119.353 119.800 0.116 0.000 2.079 345 Q HA -0.150 4.188 4.340 -0.002 0.000 0.200 345 Q C 1.825 178.006 176.000 0.302 0.000 0.974 345 Q CA 1.351 57.279 55.803 0.209 0.000 0.840 345 Q CB -0.220 28.613 28.738 0.159 0.000 0.898 345 Q HN 0.621 nan 8.270 nan 0.000 0.430 346 N N 0.563 119.380 118.700 0.194 0.000 2.223 346 N HA -0.148 4.591 4.740 -0.002 0.000 0.185 346 N C 1.499 177.083 175.510 0.123 0.000 1.016 346 N CA 0.937 54.007 53.050 0.033 0.000 0.863 346 N CB -0.090 38.237 38.487 -0.267 0.000 0.983 346 N HN 0.226 nan 8.380 nan 0.000 0.429 347 E N 0.874 121.143 120.200 0.116 0.000 2.106 347 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 347 E C 1.965 178.605 176.600 0.067 0.000 0.984 347 E CA 0.585 57.044 56.400 0.098 0.000 0.806 347 E CB -0.067 29.681 29.700 0.080 0.000 0.750 347 E HN 0.420 nan 8.360 nan 0.000 0.458 348 R N 0.282 120.825 120.500 0.071 0.000 2.092 348 R HA -0.099 4.240 4.340 -0.002 0.000 0.231 348 R C 2.455 178.754 176.300 -0.001 0.000 1.119 348 R CA 0.754 56.884 56.100 0.050 0.000 0.970 348 R CB -0.381 29.970 30.300 0.085 0.000 0.864 348 R HN 0.076 nan 8.270 nan 0.000 0.440 349 L N 1.192 122.374 121.223 -0.069 0.000 2.017 349 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 349 L C 1.953 178.766 176.870 -0.095 0.000 1.073 349 L CA 1.614 56.320 54.840 -0.223 0.000 0.745 349 L CB -0.412 41.246 42.059 -0.667 0.000 0.894 349 L HN 0.114 nan 8.230 nan 0.000 0.432 350 L N -0.469 120.754 121.223 0.001 0.000 2.012 350 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 350 L C 2.682 179.537 176.870 -0.026 0.000 1.073 350 L CA 1.376 56.215 54.840 -0.001 0.000 0.748 350 L CB -0.924 41.166 42.059 0.052 0.000 0.891 350 L HN 0.407 nan 8.230 nan 0.000 0.431 351 A N -0.252 122.562 122.820 -0.011 0.000 1.933 351 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 351 A C 2.499 180.067 177.584 -0.027 0.000 1.175 351 A CA 1.739 53.767 52.037 -0.014 0.000 0.628 351 A CB -0.665 18.335 19.000 0.001 0.000 0.814 351 A HN 0.428 nan 8.150 nan 0.000 0.444 352 A N -0.215 122.583 122.820 -0.036 0.000 1.873 352 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 352 A C 2.161 179.709 177.584 -0.060 0.000 1.186 352 A CA 1.383 53.394 52.037 -0.043 0.000 0.616 352 A CB -0.600 18.371 19.000 -0.048 0.000 0.823 352 A HN 0.458 nan 8.150 nan 0.000 0.442 353 L N -0.793 120.384 121.223 -0.077 0.000 2.042 353 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 353 L C 2.894 179.718 176.870 -0.076 0.000 1.076 353 L CA 1.544 56.329 54.840 -0.091 0.000 0.749 353 L CB -0.552 41.443 42.059 -0.107 0.000 0.893 353 L HN 0.401 nan 8.230 nan 0.000 0.432 354 R N -0.031 120.432 120.500 -0.063 0.000 2.105 354 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 354 R C 1.931 178.203 176.300 -0.046 0.000 1.135 354 R CA 1.395 57.463 56.100 -0.054 0.000 0.967 354 R CB -0.594 29.681 30.300 -0.042 0.000 0.861 354 R HN 0.489 nan 8.270 nan 0.000 0.442 355 N N 0.381 119.056 118.700 -0.042 0.000 2.364 355 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 355 N C 1.545 177.031 175.510 -0.040 0.000 1.022 355 N CA 1.017 54.046 53.050 -0.035 0.000 0.883 355 N CB 0.121 38.590 38.487 -0.030 0.000 0.965 355 N HN 0.095 nan 8.380 nan 0.000 0.438 356 V N 0.015 119.898 119.914 -0.052 0.000 3.644 356 V HA 0.156 4.275 4.120 -0.002 0.000 0.267 356 V C 1.805 177.864 176.094 -0.058 0.000 1.277 356 V CA 0.467 62.733 62.300 -0.057 0.000 1.096 356 V CB 0.237 32.015 31.823 -0.076 0.000 0.828 356 V HN 0.137 nan 8.190 nan 0.000 0.446 357 L N -0.520 120.667 121.223 -0.060 0.000 2.653 357 L HA 0.206 4.545 4.340 -0.002 0.000 0.230 357 L C 1.337 178.177 176.870 -0.051 0.000 1.055 357 L CA 0.475 55.280 54.840 -0.059 0.000 0.880 357 L CB 0.149 42.164 42.059 -0.073 0.000 1.195 357 L HN 0.406 nan 8.230 nan 0.000 0.492 358 T N -1.575 112.950 114.554 -0.047 0.000 2.899 358 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 358 T C 1.178 175.858 174.700 -0.033 0.000 1.033 358 T CA 0.283 62.359 62.100 -0.041 0.000 1.084 358 T CB 1.452 70.297 68.868 -0.039 0.000 0.979 358 T HN 0.421 nan 8.240 nan 0.000 0.532 359 G N 1.627 110.409 108.800 -0.030 0.000 2.148 359 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.254 359 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.254 359 G C -0.002 174.884 174.900 -0.024 0.000 0.981 359 G CA 0.187 45.272 45.100 -0.025 0.000 0.670 359 G HN 0.917 nan 8.290 nan 0.000 0.528 360 I N 0.940 121.494 120.570 -0.027 0.000 2.404 360 I HA 0.631 4.800 4.170 -0.002 0.000 0.293 360 I C 0.804 176.906 176.117 -0.024 0.000 0.992 360 I CA -0.723 60.562 61.300 -0.025 0.000 1.149 360 I CB 1.858 39.841 38.000 -0.028 0.000 1.315 360 I HN 0.236 nan 8.210 nan 0.000 0.446 361 A N 7.062 129.870 122.820 -0.020 0.000 2.351 361 A HA 0.603 4.922 4.320 -0.002 0.000 0.257 361 A C -2.058 175.514 177.584 -0.019 0.000 1.087 361 A CA -0.889 51.137 52.037 -0.019 0.000 0.798 361 A CB -0.520 18.471 19.000 -0.015 0.000 1.033 361 A HN 0.535 nan 8.150 nan 0.000 0.488 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 362 P CB 0.000 31.689 31.700 -0.019 0.000 0.726