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 1eli_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSXGXAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETXEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE XGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFXVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YXPGANGELK RGAVCXYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 T N 1.778 116.351 114.554 0.031 0.000 3.038 2 T HA 0.290 4.643 4.350 0.005 0.000 0.344 2 T C -0.557 174.127 174.700 -0.026 0.000 1.054 2 T CA -0.454 61.627 62.100 -0.032 0.000 1.092 2 T CB 0.559 69.397 68.868 -0.049 0.000 1.031 2 T HN 0.474 nan 8.240 nan 0.000 0.482 3 H N 2.343 121.325 119.070 -0.147 0.000 2.690 3 H HA 0.587 5.146 4.556 0.005 0.000 0.365 3 H C -0.969 174.176 175.328 -0.306 0.000 1.142 3 H CA 0.381 56.389 56.048 -0.067 0.000 1.417 3 H CB 0.387 30.116 29.762 -0.055 0.000 1.446 3 H HN 0.435 nan 8.280 nan 0.000 0.599 4 F N 1.041 120.696 119.950 -0.492 0.000 2.620 4 F HA 0.174 4.703 4.527 0.005 0.000 0.320 4 F C 0.942 176.493 175.800 -0.415 0.000 1.069 4 F CA -0.746 57.084 58.000 -0.284 0.000 0.953 4 F CB 1.791 40.695 39.000 -0.160 0.000 1.322 4 F HN 0.560 nan 8.300 nan 0.000 0.479 5 D N 0.092 120.511 120.400 0.032 0.000 2.137 5 D HA 0.075 4.718 4.640 0.005 0.000 0.202 5 D C -0.139 176.167 176.300 0.009 0.000 0.970 5 D CA 1.518 55.531 54.000 0.022 0.000 0.837 5 D CB 0.370 41.201 40.800 0.053 0.000 0.981 5 D HN 0.009 nan 8.370 nan 0.000 0.475 6 V N 1.007 120.941 119.914 0.034 0.000 2.760 6 V HA 0.374 4.497 4.120 0.005 0.000 0.309 6 V C -0.414 175.652 176.094 -0.045 0.000 1.077 6 V CA -0.749 61.549 62.300 -0.004 0.000 0.910 6 V CB 2.882 34.697 31.823 -0.014 0.000 1.008 6 V HN -0.116 nan 8.190 nan 0.000 0.424 7 I N 3.749 124.282 120.570 -0.061 0.000 2.404 7 I HA 0.530 4.703 4.170 0.005 0.000 0.293 7 I C -0.757 175.311 176.117 -0.082 0.000 0.992 7 I CA -0.855 60.371 61.300 -0.123 0.000 1.149 7 I CB 2.140 40.091 38.000 -0.083 0.000 1.315 7 I HN 0.296 nan 8.210 nan 0.000 0.446 8 V N 7.284 127.129 119.914 -0.115 0.000 2.357 8 V HA 0.296 4.419 4.120 0.005 0.000 0.284 8 V C -0.066 175.995 176.094 -0.056 0.000 1.018 8 V CA -0.694 61.564 62.300 -0.070 0.000 0.841 8 V CB 1.735 33.508 31.823 -0.082 0.000 0.991 8 V HN 0.362 nan 8.190 nan 0.000 0.437 9 V N 4.303 124.224 119.914 0.010 0.000 2.334 9 V HA 0.792 4.914 4.120 0.005 0.000 0.267 9 V C 0.690 176.810 176.094 0.043 0.000 1.040 9 V CA 0.346 62.670 62.300 0.041 0.000 0.866 9 V CB 0.690 32.624 31.823 0.185 0.000 1.019 9 V HN 1.250 nan 8.190 nan 0.000 0.468 10 G N 4.413 113.215 108.800 0.003 0.000 3.035 10 G HA2 0.192 4.155 3.960 0.005 0.000 0.674 10 G HA3 0.192 4.155 3.960 0.005 0.000 0.674 10 G C -0.111 174.809 174.900 0.032 0.000 1.159 10 G CA -0.321 44.801 45.100 0.037 0.000 1.098 10 G HN 1.426 nan 8.290 nan 0.000 0.473 11 A N 1.649 124.484 122.820 0.025 0.000 3.258 11 A HA 0.775 5.098 4.320 0.005 0.000 0.275 11 A C 1.379 178.982 177.584 0.031 0.000 1.452 11 A CA 1.117 53.158 52.037 0.007 0.000 1.120 11 A CB -0.205 18.781 19.000 -0.024 0.000 1.107 11 A HN 1.913 nan 8.150 nan 0.000 0.651 12 G N -0.345 108.493 108.800 0.064 0.000 2.882 12 G HA2 0.436 4.399 3.960 0.005 0.000 0.164 12 G HA3 0.436 4.399 3.960 0.005 0.000 0.164 12 G C 0.531 175.422 174.900 -0.015 0.000 1.429 12 G CA 0.089 45.218 45.100 0.049 0.000 1.059 12 G HN 0.436 nan 8.290 nan 0.000 0.581 18 A N 0.456 123.131 122.820 -0.242 0.000 1.898 18 A HA 0.269 4.592 4.320 0.005 0.000 0.216 18 A C 2.345 179.847 177.584 -0.136 0.000 1.181 18 A CA 2.448 54.385 52.037 -0.168 0.000 0.620 18 A CB -1.310 17.614 19.000 -0.126 0.000 0.819 18 A HN 1.397 nan 8.150 nan 0.000 0.442 19 G N -1.355 107.375 108.800 -0.116 0.000 2.440 19 G HA2 -0.317 3.646 3.960 0.005 0.000 0.218 19 G HA3 -0.317 3.646 3.960 0.005 0.000 0.218 19 G C 1.563 176.429 174.900 -0.057 0.000 1.154 19 G CA 1.361 46.414 45.100 -0.078 0.000 0.767 19 G HN 0.666 nan 8.290 nan 0.000 0.552 20 Y N 0.935 121.111 120.300 -0.207 0.000 2.145 20 Y HA -0.158 4.394 4.550 0.005 0.000 0.286 20 Y C 3.039 178.850 175.900 -0.148 0.000 1.145 20 Y CA 2.229 60.226 58.100 -0.172 0.000 1.148 20 Y CB -0.112 38.163 38.460 -0.307 0.000 0.981 20 Y HN 0.136 nan 8.280 nan 0.000 0.507 21 Q N 0.522 120.158 119.800 -0.273 0.000 2.135 21 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 21 Q C 2.414 178.268 176.000 -0.243 0.000 0.981 21 Q CA 1.925 57.545 55.803 -0.304 0.000 0.856 21 Q CB -0.483 28.161 28.738 -0.157 0.000 0.902 21 Q HN 0.592 nan 8.270 nan 0.000 0.425 22 L N -0.188 120.934 121.223 -0.170 0.000 2.044 22 L HA -0.113 4.230 4.340 0.005 0.000 0.205 22 L C 2.515 179.315 176.870 -0.117 0.000 1.075 22 L CA 1.027 55.797 54.840 -0.116 0.000 0.747 22 L CB -0.685 41.327 42.059 -0.079 0.000 0.903 22 L HN 0.102 nan 8.230 nan 0.000 0.435 23 A N 0.115 122.860 122.820 -0.124 0.000 1.908 23 A HA -0.281 4.042 4.320 0.005 0.000 0.218 23 A C 2.344 179.849 177.584 -0.133 0.000 1.181 23 A CA 2.051 54.032 52.037 -0.093 0.000 0.627 23 A CB -0.522 18.442 19.000 -0.059 0.000 0.818 23 A HN 0.320 nan 8.150 nan 0.000 0.445 24 K N -0.494 119.752 120.400 -0.256 0.000 2.281 24 K HA -0.157 4.166 4.320 0.005 0.000 0.203 24 K C 1.559 178.066 176.600 -0.155 0.000 1.046 24 K CA 1.550 57.676 56.287 -0.268 0.000 0.938 24 K CB -0.116 32.086 32.500 -0.496 0.000 0.737 24 K HN 0.652 nan 8.250 nan 0.000 0.458 25 Q N -1.183 118.539 119.800 -0.129 0.000 2.246 25 Q HA 0.133 4.476 4.340 0.005 0.000 0.202 25 Q C 0.446 176.417 176.000 -0.050 0.000 0.883 25 Q CA 0.345 56.101 55.803 -0.080 0.000 0.952 25 Q CB 1.102 29.797 28.738 -0.073 0.000 1.078 25 Q HN 0.523 nan 8.270 nan 0.000 0.493 26 G N 0.638 109.411 108.800 -0.046 0.000 2.148 26 G HA2 -0.253 3.710 3.960 0.005 0.000 0.254 26 G HA3 -0.253 3.710 3.960 0.005 0.000 0.254 26 G C 0.165 175.060 174.900 -0.009 0.000 0.981 26 G CA 0.012 45.099 45.100 -0.022 0.000 0.670 26 G HN 0.250 nan 8.290 nan 0.000 0.528 27 V N 1.176 121.081 119.914 -0.015 0.000 2.455 27 V HA 0.262 4.385 4.120 0.005 0.000 0.273 27 V C 1.125 177.236 176.094 0.028 0.000 1.045 27 V CA -0.113 62.188 62.300 0.002 0.000 0.976 27 V CB 1.529 33.345 31.823 -0.012 0.000 0.993 27 V HN 0.376 nan 8.190 nan 0.000 0.475 28 K N 3.951 124.385 120.400 0.057 0.000 2.336 28 K HA 0.190 4.513 4.320 0.005 0.000 0.290 28 K C -0.191 176.534 176.600 0.208 0.000 1.067 28 K CA 0.076 56.435 56.287 0.119 0.000 0.962 28 K CB 0.058 32.608 32.500 0.082 0.000 1.008 28 K HN 0.808 nan 8.250 nan 0.000 0.467 29 T N 4.529 119.185 114.554 0.171 0.000 2.856 29 T HA 0.383 4.736 4.350 0.005 0.000 0.283 29 T C -1.157 173.461 174.700 -0.137 0.000 1.008 29 T CA -0.755 61.373 62.100 0.047 0.000 0.997 29 T CB 1.247 70.097 68.868 -0.029 0.000 0.992 29 T HN 0.462 nan 8.240 nan 0.000 0.454 30 L N 3.578 124.509 121.223 -0.486 0.000 2.356 30 L HA 0.718 5.060 4.340 0.005 0.000 0.277 30 L C -1.821 174.772 176.870 -0.462 0.000 0.996 30 L CA -0.622 53.717 54.840 -0.835 0.000 0.822 30 L CB 0.980 41.998 42.059 -1.736 0.000 1.256 30 L HN 0.533 nan 8.230 nan 0.000 0.413 31 L N 5.863 126.881 121.223 -0.342 0.000 2.313 31 L HA 0.684 5.027 4.340 0.005 0.000 0.283 31 L C -0.764 175.960 176.870 -0.244 0.000 1.013 31 L CA -0.496 54.207 54.840 -0.228 0.000 0.816 31 L CB 2.013 43.986 42.059 -0.144 0.000 1.236 31 L HN 0.352 nan 8.230 nan 0.000 0.419 32 V N 1.819 121.603 119.914 -0.217 0.000 2.448 32 V HA 0.492 4.614 4.120 0.005 0.000 0.295 32 V C -0.863 175.134 176.094 -0.162 0.000 1.025 32 V CA -0.519 61.650 62.300 -0.219 0.000 0.859 32 V CB 1.849 33.527 31.823 -0.242 0.000 0.988 32 V HN 0.703 nan 8.190 nan 0.000 0.431 33 D N 2.480 122.773 120.400 -0.177 0.000 2.671 33 D HA 0.689 5.332 4.640 0.005 0.000 0.232 33 D C 0.741 176.862 176.300 -0.299 0.000 1.114 33 D CA -0.097 53.798 54.000 -0.173 0.000 0.858 33 D CB 2.388 43.138 40.800 -0.084 0.000 1.544 33 D HN 0.546 nan 8.370 nan 0.000 0.471 34 A N 2.182 124.740 122.820 -0.437 0.000 2.067 34 A HA 0.092 4.415 4.320 0.005 0.000 0.219 34 A C 0.197 177.134 177.584 -1.079 0.000 1.158 34 A CA 1.147 52.711 52.037 -0.788 0.000 0.661 34 A CB -0.322 18.021 19.000 -1.095 0.000 0.801 34 A HN 0.468 nan 8.150 nan 0.000 0.452 35 F N -2.129 117.608 119.950 -0.356 0.000 3.145 35 F HA 0.514 5.044 4.527 0.005 0.000 0.324 35 F C -0.328 175.146 175.800 -0.544 0.000 1.467 35 F CA -1.051 56.687 58.000 -0.436 0.000 1.048 35 F CB 0.415 38.979 39.000 -0.727 0.000 1.698 35 F HN -0.125 nan 8.300 nan 0.000 0.427 36 D N 0.740 121.076 120.400 -0.107 0.000 2.375 36 D HA 0.377 5.019 4.640 0.005 0.000 0.259 36 D C -2.876 173.532 176.300 0.179 0.000 1.235 36 D CA -2.198 51.746 54.000 -0.094 0.000 0.924 36 D CB 0.898 41.617 40.800 -0.136 0.000 1.143 36 D HN -0.088 nan 8.370 nan 0.000 0.529 37 P HA 0.207 nan 4.420 nan 0.000 0.268 37 P C -2.482 174.843 177.300 0.041 0.000 1.205 37 P CA -0.973 62.232 63.100 0.174 0.000 0.771 37 P CB 0.227 31.975 31.700 0.079 0.000 0.858 38 P HA 0.175 nan 4.420 nan 0.000 0.279 38 P C -0.940 176.456 177.300 0.160 0.000 1.239 38 P CA 0.109 63.205 63.100 -0.006 0.000 0.789 38 P CB 0.688 32.346 31.700 -0.071 0.000 0.933 39 H N -1.624 117.654 119.070 0.347 0.000 2.960 39 H HA 0.591 5.150 4.556 0.005 0.000 0.303 39 H C 0.324 175.548 175.328 -0.174 0.000 1.412 39 H CA -0.648 55.431 56.048 0.052 0.000 1.227 39 H CB 0.155 29.924 29.762 0.012 0.000 1.912 39 H HN 0.270 nan 8.280 nan 0.000 0.583 40 T N -2.919 111.543 114.554 -0.154 0.000 3.176 40 T HA 0.246 4.599 4.350 0.005 0.000 0.263 40 T C -0.067 174.251 174.700 -0.636 0.000 1.021 40 T CA -0.094 61.551 62.100 -0.758 0.000 0.905 40 T CB -1.005 67.497 68.868 -0.610 0.000 1.057 40 T HN 0.641 nan 8.240 nan 0.000 0.558 41 N N 0.210 118.838 118.700 -0.120 0.000 2.282 41 N HA 0.322 5.065 4.740 0.005 0.000 0.185 41 N C 1.308 176.960 175.510 0.237 0.000 1.099 41 N CA -0.024 52.946 53.050 -0.133 0.000 0.878 41 N CB 0.535 38.535 38.487 -0.813 0.000 0.993 41 N HN 0.500 nan 8.380 nan 0.000 0.481 42 G N -0.445 108.498 108.800 0.239 0.000 3.271 42 G HA2 0.194 4.157 3.960 0.005 0.000 0.174 42 G HA3 0.194 4.157 3.960 0.005 0.000 0.174 42 G C 0.214 175.192 174.900 0.130 0.000 1.385 42 G CA -0.276 44.999 45.100 0.290 0.000 0.979 42 G HN 0.072 nan 8.290 nan 0.000 0.610 43 S N -0.057 115.667 115.700 0.040 0.000 2.650 43 S HA 0.167 4.640 4.470 0.005 0.000 0.240 43 S C 0.837 175.451 174.600 0.024 0.000 1.007 43 S CA -0.271 57.975 58.200 0.076 0.000 0.984 43 S CB -0.111 63.193 63.200 0.174 0.000 0.910 43 S HN 0.723 nan 8.310 nan 0.000 0.509 44 H N 0.363 119.478 119.070 0.074 0.000 2.672 44 H HA 0.271 4.830 4.556 0.004 0.000 0.277 44 H C 0.479 175.713 175.328 -0.156 0.000 1.074 44 H CA -0.415 55.580 56.048 -0.089 0.000 1.173 44 H CB -0.057 29.680 29.762 -0.042 0.000 1.558 44 H HN 0.486 nan 8.280 nan 0.000 0.539 45 H N -0.041 118.927 119.070 -0.170 0.000 2.523 45 H HA 0.429 4.988 4.556 0.005 0.000 0.317 45 H C 0.930 176.206 175.328 -0.088 0.000 1.511 45 H CA -0.039 55.946 56.048 -0.104 0.000 1.499 45 H CB 0.700 30.401 29.762 -0.101 0.000 1.742 45 H HN 0.216 nan 8.280 nan 0.000 0.750 46 G N -0.126 108.657 108.800 -0.029 0.000 2.144 46 G HA2 -0.264 3.699 3.960 0.005 0.000 0.218 46 G HA3 -0.264 3.699 3.960 0.005 0.000 0.218 46 G C 0.061 174.943 174.900 -0.029 0.000 0.988 46 G CA 0.587 45.664 45.100 -0.038 0.000 0.659 46 G HN 0.736 nan 8.290 nan 0.000 0.522 47 D N -1.349 119.016 120.400 -0.059 0.000 3.737 47 D HA -0.218 4.425 4.640 0.005 0.000 0.202 47 D C 1.117 177.287 176.300 -0.217 0.000 1.425 47 D CA 3.277 57.230 54.000 -0.078 0.000 2.310 47 D CB -1.707 39.105 40.800 0.020 0.000 1.268 47 D HN 1.679 nan 8.370 nan 0.000 0.410 48 T N -1.093 113.228 114.554 -0.387 0.000 2.912 48 T HA 0.814 5.167 4.350 0.005 0.000 0.288 48 T C -0.293 174.082 174.700 -0.543 0.000 1.030 48 T CA -0.936 60.794 62.100 -0.617 0.000 1.020 48 T CB 3.126 71.476 68.868 -0.862 0.000 1.056 48 T HN 0.101 nan 8.240 nan 0.000 0.480 49 R N 1.390 121.733 120.500 -0.262 0.000 2.604 49 R HA 0.483 4.826 4.340 0.005 0.000 0.281 49 R C -0.824 175.575 176.300 0.164 0.000 1.020 49 R CA -0.742 55.367 56.100 0.015 0.000 0.899 49 R CB 2.136 32.325 30.300 -0.185 0.000 1.205 49 R HN 0.746 nan 8.270 nan 0.000 0.450 50 I N 3.170 123.811 120.570 0.118 0.000 2.519 50 I HA 0.308 4.481 4.170 0.005 0.000 0.287 50 I C 0.540 176.626 176.117 -0.052 0.000 1.047 50 I CA -0.319 60.934 61.300 -0.077 0.000 1.381 50 I CB 0.948 38.760 38.000 -0.312 0.000 1.417 50 I HN 0.430 nan 8.210 nan 0.000 0.540 51 I N 6.664 127.210 120.570 -0.041 0.000 2.436 51 I HA 0.471 4.644 4.170 0.005 0.000 0.289 51 I C -0.805 175.261 176.117 -0.087 0.000 1.010 51 I CA -0.457 60.818 61.300 -0.042 0.000 1.098 51 I CB 0.823 38.818 38.000 -0.009 0.000 1.266 51 I HN 0.596 nan 8.210 nan 0.000 0.434 52 R N 5.062 125.532 120.500 -0.051 0.000 2.807 52 R HA 0.500 4.842 4.340 0.005 0.000 0.276 52 R C -0.403 175.936 176.300 0.065 0.000 0.979 52 R CA -0.582 55.471 56.100 -0.079 0.000 0.928 52 R CB 1.903 32.240 30.300 0.062 0.000 1.191 52 R HN 0.741 nan 8.270 nan 0.000 0.471 53 H N 0.253 119.365 119.070 0.070 0.000 2.393 53 H HA 0.261 4.819 4.556 0.004 0.000 0.301 53 H C 0.242 175.635 175.328 0.108 0.000 1.019 53 H CA -0.016 56.069 56.048 0.061 0.000 1.311 53 H CB 0.421 30.200 29.762 0.028 0.000 1.475 53 H HN 0.550 nan 8.280 nan 0.000 0.572 54 A N 1.519 124.445 122.820 0.176 0.000 2.473 54 A HA 0.052 4.375 4.320 0.005 0.000 0.282 54 A C -1.166 176.500 177.584 0.136 0.000 1.163 54 A CA 0.291 52.398 52.037 0.116 0.000 0.827 54 A CB -1.093 17.930 19.000 0.038 0.000 1.098 54 A HN 0.470 nan 8.150 nan 0.000 0.515 55 Y N 2.534 122.832 120.300 -0.003 0.000 2.385 55 Y HA 0.392 4.944 4.550 0.004 0.000 0.341 55 Y C 1.503 177.350 175.900 -0.089 0.000 0.965 55 Y CA 0.098 58.193 58.100 -0.008 0.000 1.180 55 Y CB 1.390 39.915 38.460 0.109 0.000 1.139 55 Y HN 0.754 nan 8.280 nan 0.000 0.502 56 G N 2.962 111.444 108.800 -0.530 0.000 2.432 56 G HA2 -0.231 3.731 3.960 0.005 0.000 0.219 56 G HA3 -0.231 3.731 3.960 0.005 0.000 0.219 56 G C 1.058 175.831 174.900 -0.210 0.000 1.135 56 G CA 0.640 45.375 45.100 -0.608 0.000 0.767 56 G HN 0.633 nan 8.290 nan 0.000 0.550 57 E N -0.340 119.667 120.200 -0.322 0.000 2.418 57 E HA 0.349 4.702 4.350 0.005 0.000 0.197 57 E C 0.994 177.677 176.600 0.138 0.000 1.026 57 E CA 0.735 57.042 56.400 -0.156 0.000 0.862 57 E CB 0.224 29.655 29.700 -0.447 0.000 0.799 57 E HN 0.425 nan 8.360 nan 0.000 0.518 58 G N 0.278 109.198 108.800 0.200 0.000 2.158 58 G HA2 -0.041 3.922 3.960 0.005 0.000 0.238 58 G HA3 -0.041 3.922 3.960 0.005 0.000 0.238 58 G C 0.082 175.211 174.900 0.382 0.000 1.723 58 G CA -0.432 44.855 45.100 0.312 0.000 0.911 58 G HN 0.106 nan 8.290 nan 0.000 0.741 59 R N 0.734 121.376 120.500 0.236 0.000 2.200 59 R HA -0.126 4.217 4.340 0.005 0.000 0.234 59 R C 1.282 177.705 176.300 0.205 0.000 1.127 59 R CA 2.037 58.277 56.100 0.232 0.000 0.989 59 R CB -0.153 30.290 30.300 0.238 0.000 0.869 59 R HN 0.473 nan 8.270 nan 0.000 0.459 60 E N 0.438 120.728 120.200 0.150 0.000 2.409 60 E HA -0.136 4.217 4.350 0.005 0.000 0.198 60 E C 0.816 177.369 176.600 -0.079 0.000 1.024 60 E CA 0.972 57.365 56.400 -0.011 0.000 0.861 60 E CB -0.426 29.157 29.700 -0.196 0.000 0.788 60 E HN 0.572 nan 8.360 nan 0.000 0.521 61 Y N -0.428 119.847 120.300 -0.043 0.000 2.523 61 Y HA 0.009 4.562 4.550 0.004 0.000 0.279 61 Y C 1.930 177.807 175.900 -0.038 0.000 1.139 61 Y CA -0.069 57.980 58.100 -0.086 0.000 1.296 61 Y CB 0.260 38.618 38.460 -0.170 0.000 1.045 61 Y HN -0.087 nan 8.280 nan 0.000 0.538 62 V N 1.250 121.185 119.914 0.035 0.000 2.252 62 V HA -0.284 3.839 4.120 0.005 0.000 0.249 62 V C -0.361 175.692 176.094 -0.067 0.000 1.056 62 V CA 2.167 64.390 62.300 -0.128 0.000 1.022 62 V CB -1.724 29.692 31.823 -0.680 0.000 0.641 62 V HN 0.285 nan 8.190 nan 0.000 0.445 63 P HA -0.177 nan 4.420 nan 0.000 0.216 63 P C 1.912 179.262 177.300 0.083 0.000 1.153 63 P CA 1.328 64.440 63.100 0.019 0.000 0.858 63 P CB -0.092 31.630 31.700 0.037 0.000 0.789 64 L N -0.775 120.540 121.223 0.154 0.000 2.093 64 L HA -0.043 4.300 4.340 0.005 0.000 0.208 64 L C 2.208 179.273 176.870 0.324 0.000 1.085 64 L CA 1.779 56.773 54.840 0.255 0.000 0.755 64 L CB -1.484 40.722 42.059 0.246 0.000 0.904 64 L HN -0.133 nan 8.230 nan 0.000 0.435 65 A N -0.572 122.457 122.820 0.349 0.000 1.877 65 A HA -0.162 4.160 4.320 0.005 0.000 0.216 65 A C 2.233 179.804 177.584 -0.022 0.000 1.186 65 A CA 1.925 54.056 52.037 0.158 0.000 0.620 65 A CB -0.834 18.240 19.000 0.124 0.000 0.822 65 A HN 0.460 nan 8.150 nan 0.000 0.443 66 L N -1.167 120.007 121.223 -0.082 0.000 2.046 66 L HA -0.169 4.174 4.340 0.005 0.000 0.208 66 L C 2.763 179.571 176.870 -0.103 0.000 1.077 66 L CA 1.643 56.367 54.840 -0.194 0.000 0.747 66 L CB -0.468 41.508 42.059 -0.139 0.000 0.896 66 L HN 0.371 nan 8.230 nan 0.000 0.432 67 R N 0.392 120.877 120.500 -0.025 0.000 2.092 67 R HA -0.096 4.247 4.340 0.005 0.000 0.231 67 R C 2.278 178.532 176.300 -0.077 0.000 1.119 67 R CA 1.915 58.009 56.100 -0.010 0.000 0.970 67 R CB -0.691 29.655 30.300 0.077 0.000 0.864 67 R HN 0.168 nan 8.270 nan 0.000 0.440 68 S N 0.439 116.082 115.700 -0.095 0.000 2.368 68 S HA -0.158 4.315 4.470 0.005 0.000 0.224 68 S C 1.688 176.088 174.600 -0.333 0.000 1.029 68 S CA 1.244 59.269 58.200 -0.292 0.000 0.988 68 S CB -0.354 62.739 63.200 -0.178 0.000 0.838 68 S HN 0.364 nan 8.310 nan 0.000 0.462 69 Q N 1.955 121.680 119.800 -0.125 0.000 2.061 69 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 69 Q C 2.008 177.934 176.000 -0.125 0.000 0.984 69 Q CA 2.202 57.932 55.803 -0.122 0.000 0.846 69 Q CB -0.447 28.180 28.738 -0.186 0.000 0.902 69 Q HN 0.736 nan 8.270 nan 0.000 0.421 70 E N -0.596 119.585 120.200 -0.032 0.000 2.077 70 E HA -0.198 4.154 4.350 0.005 0.000 0.193 70 E C 1.903 178.523 176.600 0.032 0.000 0.989 70 E CA 1.242 57.693 56.400 0.085 0.000 0.800 70 E CB -0.292 29.434 29.700 0.042 0.000 0.746 70 E HN 0.500 nan 8.360 nan 0.000 0.452 71 L N -0.484 120.665 121.223 -0.123 0.000 2.141 71 L HA -0.108 4.235 4.340 0.005 0.000 0.209 71 L C 2.291 179.054 176.870 -0.177 0.000 1.094 71 L CA 1.138 55.868 54.840 -0.183 0.000 0.763 71 L CB -0.441 41.414 42.059 -0.339 0.000 0.908 71 L HN 0.322 nan 8.230 nan 0.000 0.437 72 W N -1.426 119.789 121.300 -0.142 0.000 2.388 72 W HA -0.196 4.467 4.660 0.004 0.000 0.294 72 W C 2.425 178.845 176.519 -0.166 0.000 1.212 72 W CA 0.023 57.231 57.345 -0.228 0.000 1.271 72 W CB -0.308 28.911 29.460 -0.401 0.000 1.126 72 W HN 0.033 nan 8.180 nan 0.000 0.535 73 Y N 0.819 121.184 120.300 0.108 0.000 2.224 73 Y HA -0.201 4.352 4.550 0.005 0.000 0.289 73 Y C 2.224 178.171 175.900 0.080 0.000 1.146 73 Y CA 1.323 59.473 58.100 0.082 0.000 1.182 73 Y CB -0.959 37.526 38.460 0.041 0.000 0.983 73 Y HN 0.085 nan 8.280 nan 0.000 0.524 74 E N -0.590 119.733 120.200 0.205 0.000 2.072 74 E HA -0.209 4.144 4.350 0.005 0.000 0.191 74 E C 2.088 178.758 176.600 0.118 0.000 0.985 74 E CA 1.150 57.635 56.400 0.142 0.000 0.801 74 E CB -0.402 29.366 29.700 0.113 0.000 0.750 74 E HN 0.267 nan 8.360 nan 0.000 0.452 75 L N 1.726 122.998 121.223 0.082 0.000 2.046 75 L HA -0.205 4.138 4.340 0.005 0.000 0.208 75 L C 2.250 179.154 176.870 0.057 0.000 1.077 75 L CA 1.920 56.764 54.840 0.007 0.000 0.747 75 L CB -0.450 41.556 42.059 -0.089 0.000 0.896 75 L HN -0.003 nan 8.230 nan 0.000 0.432 76 E N -0.076 120.199 120.200 0.125 0.000 2.097 76 E HA -0.277 4.075 4.350 0.005 0.000 0.196 76 E C 2.105 178.775 176.600 0.117 0.000 1.000 76 E CA 1.847 58.330 56.400 0.138 0.000 0.804 76 E CB -0.105 29.732 29.700 0.227 0.000 0.740 76 E HN 0.496 nan 8.360 nan 0.000 0.454 77 K N -0.279 120.197 120.400 0.125 0.000 2.288 77 K HA -0.056 4.267 4.320 0.005 0.000 0.201 77 K C 1.777 178.431 176.600 0.090 0.000 1.048 77 K CA 1.184 57.533 56.287 0.104 0.000 0.956 77 K CB 0.093 32.656 32.500 0.104 0.000 0.746 77 K HN 0.249 nan 8.250 nan 0.000 0.461 78 E N -0.169 120.084 120.200 0.089 0.000 2.340 78 E HA -0.017 4.336 4.350 0.005 0.000 0.194 78 E C 0.655 177.309 176.600 0.089 0.000 0.996 78 E CA 0.418 56.874 56.400 0.095 0.000 0.869 78 E CB 0.593 30.363 29.700 0.117 0.000 0.835 78 E HN 0.002 nan 8.360 nan 0.000 0.493 79 T N -0.644 113.950 114.554 0.066 0.000 2.926 79 T HA 0.118 4.471 4.350 0.005 0.000 0.289 79 T C 0.582 175.294 174.700 0.020 0.000 1.054 79 T CA -0.802 61.331 62.100 0.055 0.000 1.015 79 T CB 1.174 70.052 68.868 0.016 0.000 1.167 79 T HN 0.180 nan 8.240 nan 0.000 0.526 80 H N 0.641 119.638 119.070 -0.123 0.000 2.551 80 H HA 0.192 4.750 4.556 0.005 0.000 0.266 80 H C 0.188 175.417 175.328 -0.164 0.000 0.964 80 H CA -0.043 55.915 56.048 -0.150 0.000 1.180 80 H CB -0.412 29.229 29.762 -0.200 0.000 1.408 80 H HN 0.462 nan 8.280 nan 0.000 0.563 81 H N 1.822 120.555 119.070 -0.562 0.000 2.732 81 H HA 0.159 4.718 4.556 0.004 0.000 0.351 81 H C 0.094 175.298 175.328 -0.207 0.000 1.090 81 H CA -0.213 55.594 56.048 -0.401 0.000 1.431 81 H CB 1.557 31.094 29.762 -0.375 0.000 1.447 81 H HN 0.093 nan 8.280 nan 0.000 0.582 82 K N 2.583 122.930 120.400 -0.089 0.000 2.379 82 K HA 0.048 4.371 4.320 0.005 0.000 0.284 82 K C 0.527 177.121 176.600 -0.010 0.000 1.044 82 K CA -0.069 56.143 56.287 -0.126 0.000 0.974 82 K CB 0.168 32.435 32.500 -0.389 0.000 0.962 82 K HN 0.401 nan 8.250 nan 0.000 0.474 83 I N 3.478 124.117 120.570 0.115 0.000 3.194 83 I HA 0.201 4.374 4.170 0.005 0.000 0.271 83 I C 0.197 176.472 176.117 0.263 0.000 1.150 83 I CA 0.433 61.825 61.300 0.153 0.000 1.440 83 I CB -0.457 37.603 38.000 0.102 0.000 1.276 83 I HN 0.562 nan 8.210 nan 0.000 0.457 84 F N 0.762 120.770 119.950 0.098 0.000 2.581 84 F HA 0.519 5.048 4.527 0.004 0.000 0.311 84 F C -0.847 175.034 175.800 0.135 0.000 1.113 84 F CA -0.286 57.715 58.000 0.003 0.000 0.935 84 F CB 1.890 40.806 39.000 -0.139 0.000 1.232 84 F HN -0.311 nan 8.300 nan 0.000 0.445 85 T N 5.229 119.370 114.554 -0.689 0.000 2.812 85 T HA 0.235 4.588 4.350 0.005 0.000 0.282 85 T C -0.602 173.519 174.700 -0.966 0.000 0.990 85 T CA -0.778 61.030 62.100 -0.487 0.000 0.960 85 T CB 1.464 70.334 68.868 0.004 0.000 0.948 85 T HN 0.553 nan 8.240 nan 0.000 0.438 86 K N 2.945 122.982 120.400 -0.605 0.000 2.307 86 K HA 0.105 4.428 4.320 0.005 0.000 0.240 86 K C 1.551 178.130 176.600 -0.035 0.000 1.214 86 K CA -0.162 55.936 56.287 -0.316 0.000 1.149 86 K CB -0.278 32.288 32.500 0.109 0.000 1.668 86 K HN 0.770 nan 8.250 nan 0.000 0.314 87 T N -0.940 113.595 114.554 -0.031 0.000 2.951 87 T HA 0.096 4.449 4.350 0.005 0.000 0.268 87 T C 0.963 175.761 174.700 0.164 0.000 1.073 87 T CA 0.313 62.479 62.100 0.110 0.000 1.134 87 T CB -0.238 68.707 68.868 0.130 0.000 0.884 87 T HN 0.556 nan 8.240 nan 0.000 0.479 88 G N -0.088 108.755 108.800 0.073 0.000 2.730 88 G HA2 0.084 4.047 3.960 0.005 0.000 0.686 88 G HA3 0.084 4.047 3.960 0.005 0.000 0.686 88 G C -0.973 173.902 174.900 -0.042 0.000 1.343 88 G CA -0.609 44.468 45.100 -0.039 0.000 0.826 88 G HN 0.871 nan 8.290 nan 0.000 0.582 89 V N 1.540 121.318 119.914 -0.227 0.000 2.525 89 V HA 0.638 4.761 4.120 0.005 0.000 0.299 89 V C 0.062 176.143 176.094 -0.022 0.000 1.034 89 V CA -0.696 61.538 62.300 -0.109 0.000 0.863 89 V CB 1.535 33.264 31.823 -0.158 0.000 0.999 89 V HN 1.175 nan 8.190 nan 0.000 0.423 90 L N 6.532 127.793 121.223 0.064 0.000 2.289 90 L HA 0.757 5.100 4.340 0.005 0.000 0.285 90 L C -0.581 176.301 176.870 0.020 0.000 1.049 90 L CA 0.194 55.081 54.840 0.078 0.000 0.804 90 L CB 1.615 43.522 42.059 -0.254 0.000 1.195 90 L HN 0.444 nan 8.230 nan 0.000 0.428 91 V N 6.719 126.675 119.914 0.070 0.000 2.444 91 V HA 0.592 4.715 4.120 0.005 0.000 0.294 91 V C -0.581 175.613 176.094 0.166 0.000 1.022 91 V CA -0.378 61.959 62.300 0.061 0.000 0.850 91 V CB 1.131 32.970 31.823 0.027 0.000 0.992 91 V HN 0.710 nan 8.190 nan 0.000 0.426 92 F N 2.447 122.484 119.950 0.144 0.000 2.664 92 F HA 1.063 5.592 4.527 0.004 0.000 0.317 92 F C -0.014 175.849 175.800 0.104 0.000 1.108 92 F CA -1.235 56.843 58.000 0.130 0.000 0.957 92 F CB 1.727 40.825 39.000 0.164 0.000 1.365 92 F HN 0.749 nan 8.300 nan 0.000 0.475 93 G N -0.128 108.916 108.800 0.407 0.000 2.451 93 G HA2 0.554 4.517 3.960 0.005 0.000 0.292 93 G HA3 0.554 4.517 3.960 0.005 0.000 0.292 93 G C -3.666 170.907 174.900 -0.546 0.000 1.427 93 G CA -1.476 43.615 45.100 -0.016 0.000 0.792 93 G HN 0.479 nan 8.290 nan 0.000 0.498 94 P HA 0.220 nan 4.420 nan 0.000 0.271 94 P C -0.271 176.899 177.300 -0.217 0.000 1.220 94 P CA -0.000 62.712 63.100 -0.647 0.000 0.768 94 P CB 0.484 31.965 31.700 -0.364 0.000 0.848 95 K N 2.490 122.831 120.400 -0.098 0.000 2.491 95 K HA 0.156 4.479 4.320 0.005 0.000 0.279 95 K C 1.435 178.027 176.600 -0.013 0.000 1.026 95 K CA 1.140 57.415 56.287 -0.021 0.000 1.070 95 K CB -0.540 31.971 32.500 0.018 0.000 0.887 95 K HN 0.826 nan 8.250 nan 0.000 0.481 96 G N 2.874 111.672 108.800 -0.003 0.000 2.189 96 G HA2 -0.322 3.641 3.960 0.005 0.000 0.267 96 G HA3 -0.322 3.641 3.960 0.005 0.000 0.267 96 G C 0.174 175.076 174.900 0.003 0.000 0.975 96 G CA 0.516 45.618 45.100 0.004 0.000 0.644 96 G HN 0.749 nan 8.290 nan 0.000 0.537 97 E N -0.237 119.958 120.200 -0.009 0.000 2.869 97 E HA 0.421 4.774 4.350 0.005 0.000 0.207 97 E C -0.134 176.471 176.600 0.008 0.000 0.986 97 E CA 0.383 56.783 56.400 -0.001 0.000 1.131 97 E CB 1.004 30.699 29.700 -0.008 0.000 1.098 97 E HN 0.242 nan 8.360 nan 0.000 0.459 98 S N -0.070 115.642 115.700 0.020 0.000 2.680 98 S HA 0.440 4.913 4.470 0.005 0.000 0.262 98 S C 0.487 175.123 174.600 0.061 0.000 1.138 98 S CA -0.206 58.027 58.200 0.054 0.000 1.072 98 S CB 0.957 64.198 63.200 0.068 0.000 1.097 98 S HN 0.245 nan 8.310 nan 0.000 0.468 99 A N 4.286 127.148 122.820 0.070 0.000 1.933 99 A HA 0.054 4.377 4.320 0.005 0.000 0.218 99 A C 1.606 179.229 177.584 0.065 0.000 1.175 99 A CA 1.441 53.513 52.037 0.057 0.000 0.628 99 A CB -0.763 18.272 19.000 0.058 0.000 0.814 99 A HN 0.936 nan 8.150 nan 0.000 0.444 100 F N 0.822 120.749 119.950 -0.038 0.000 2.075 100 F HA -0.173 4.357 4.527 0.005 0.000 0.297 100 F C 2.287 178.055 175.800 -0.052 0.000 1.113 100 F CA 2.098 60.058 58.000 -0.067 0.000 1.218 100 F CB -0.548 38.403 39.000 -0.081 0.000 0.984 100 F HN 0.028 nan 8.300 nan 0.000 0.472 101 V N 0.655 120.525 119.914 -0.074 0.000 2.343 101 V HA -0.315 3.807 4.120 0.005 0.000 0.247 101 V C 2.759 178.770 176.094 -0.138 0.000 1.051 101 V CA 1.851 64.065 62.300 -0.143 0.000 1.036 101 V CB -1.686 30.148 31.823 0.018 0.000 0.654 101 V HN 0.510 nan 8.190 nan 0.000 0.451 102 A N -0.005 122.775 122.820 -0.067 0.000 1.883 102 A HA -0.273 4.050 4.320 0.005 0.000 0.217 102 A C 2.205 179.749 177.584 -0.066 0.000 1.186 102 A CA 2.158 54.168 52.037 -0.044 0.000 0.624 102 A CB -0.526 18.467 19.000 -0.011 0.000 0.822 102 A HN 0.552 nan 8.150 nan 0.000 0.444 103 E N -0.020 120.122 120.200 -0.097 0.000 2.204 103 E HA -0.029 4.324 4.350 0.005 0.000 0.194 103 E C 1.010 177.535 176.600 -0.125 0.000 0.989 103 E CA 0.953 57.304 56.400 -0.083 0.000 0.824 103 E CB -0.524 29.138 29.700 -0.063 0.000 0.756 103 E HN 0.519 nan 8.360 nan 0.000 0.477 107 A N 1.647 124.516 122.820 0.082 0.000 1.902 107 A HA 0.058 4.381 4.320 0.005 0.000 0.217 107 A C 2.257 179.962 177.584 0.201 0.000 1.181 107 A CA 2.455 54.595 52.037 0.172 0.000 0.623 107 A CB -0.512 18.569 19.000 0.134 0.000 0.818 107 A HN 0.226 nan 8.150 nan 0.000 0.443 108 A N 0.000 122.888 122.820 0.113 0.000 1.902 108 A HA -0.157 4.165 4.320 0.005 0.000 0.217 108 A C 2.109 179.757 177.584 0.107 0.000 1.181 108 A CA 1.848 53.950 52.037 0.109 0.000 0.623 108 A CB -0.426 18.613 19.000 0.066 0.000 0.818 108 A HN 0.556 nan 8.150 nan 0.000 0.443 109 K N -0.532 119.913 120.400 0.076 0.000 2.002 109 K HA -0.170 4.153 4.320 0.005 0.000 0.209 109 K C 2.125 178.747 176.600 0.037 0.000 1.048 109 K CA 1.541 57.858 56.287 0.051 0.000 0.930 109 K CB -0.204 32.316 32.500 0.034 0.000 0.714 109 K HN 0.656 nan 8.250 nan 0.000 0.438 110 E N 0.393 120.615 120.200 0.036 0.000 2.160 110 E HA -0.203 4.150 4.350 0.005 0.000 0.195 110 E C 0.780 177.255 176.600 -0.209 0.000 0.991 110 E CA 1.290 57.647 56.400 -0.073 0.000 0.810 110 E CB 0.107 29.761 29.700 -0.077 0.000 0.742 110 E HN 0.430 nan 8.360 nan 0.000 0.466 111 H N -1.227 117.865 119.070 0.037 0.000 2.542 111 H HA 0.253 4.811 4.556 0.004 0.000 0.283 111 H C 0.009 175.359 175.328 0.038 0.000 1.059 111 H CA 0.539 56.610 56.048 0.038 0.000 1.162 111 H CB 0.960 30.754 29.762 0.052 0.000 1.539 111 H HN -0.016 nan 8.280 nan 0.000 0.543 112 S N 0.820 116.580 115.700 0.101 0.000 3.631 112 S HA -0.177 4.295 4.470 0.005 0.000 0.366 112 S C -0.025 174.633 174.600 0.097 0.000 0.993 112 S CA -0.173 58.074 58.200 0.078 0.000 1.167 112 S CB -1.715 61.518 63.200 0.054 0.000 0.909 112 S HN 0.383 nan 8.310 nan 0.000 0.478 113 L N 1.353 122.645 121.223 0.115 0.000 2.399 113 L HA 0.373 4.716 4.340 0.005 0.000 0.266 113 L C 1.058 177.981 176.870 0.088 0.000 1.114 113 L CA -0.562 54.345 54.840 0.112 0.000 0.804 113 L CB 0.931 43.067 42.059 0.128 0.000 1.146 113 L HN 0.205 nan 8.230 nan 0.000 0.451 114 T N 2.881 117.487 114.554 0.086 0.000 2.727 114 T HA 0.413 4.766 4.350 0.005 0.000 0.295 114 T C -0.111 174.624 174.700 0.058 0.000 0.915 114 T CA -0.341 61.804 62.100 0.075 0.000 1.066 114 T CB 0.369 69.285 68.868 0.079 0.000 0.891 114 T HN 0.440 nan 8.240 nan 0.000 0.516 115 V N 0.520 120.475 119.914 0.068 0.000 3.147 115 V HA 0.731 4.853 4.120 0.005 0.000 0.306 115 V C -1.493 174.676 176.094 0.125 0.000 1.209 115 V CA -1.258 61.084 62.300 0.071 0.000 1.023 115 V CB 2.703 34.561 31.823 0.059 0.000 1.059 115 V HN 0.503 nan 8.190 nan 0.000 0.435 116 D N 2.038 122.559 120.400 0.201 0.000 2.256 116 D HA 0.704 5.347 4.640 0.005 0.000 0.246 116 D C -0.749 175.677 176.300 0.211 0.000 1.042 116 D CA -0.056 54.077 54.000 0.221 0.000 0.841 116 D CB 2.378 43.367 40.800 0.315 0.000 1.223 116 D HN 0.628 nan 8.370 nan 0.000 0.470 117 L N 2.587 123.900 121.223 0.150 0.000 2.322 117 L HA 0.611 4.953 4.340 0.005 0.000 0.281 117 L C -0.138 176.807 176.870 0.125 0.000 1.014 117 L CA -0.727 54.194 54.840 0.135 0.000 0.815 117 L CB 0.977 43.092 42.059 0.094 0.000 1.247 117 L HN 0.198 nan 8.230 nan 0.000 0.421 118 L N 1.182 122.491 121.223 0.144 0.000 2.491 118 L HA 0.837 5.180 4.340 0.005 0.000 0.254 118 L C -1.346 175.591 176.870 0.113 0.000 1.048 118 L CA -0.863 54.044 54.840 0.112 0.000 0.855 118 L CB 2.397 44.521 42.059 0.108 0.000 1.466 118 L HN 0.678 nan 8.230 nan 0.000 0.409 119 E N -0.449 119.798 120.200 0.078 0.000 2.412 119 E HA 0.663 5.016 4.350 0.005 0.000 0.279 119 E C 0.089 176.716 176.600 0.044 0.000 0.984 119 E CA -0.539 55.906 56.400 0.074 0.000 0.788 119 E CB 1.903 31.644 29.700 0.068 0.000 1.277 119 E HN 1.136 nan 8.360 nan 0.000 0.455 120 G N 2.394 111.220 108.800 0.043 0.000 2.611 120 G HA2 -0.460 3.503 3.960 0.005 0.000 0.301 120 G HA3 -0.460 3.503 3.960 0.005 0.000 0.301 120 G C 0.577 175.462 174.900 -0.025 0.000 1.233 120 G CA 0.894 45.998 45.100 0.006 0.000 0.993 120 G HN 0.784 nan 8.290 nan 0.000 0.553 121 D N 0.772 121.153 120.400 -0.032 0.000 2.265 121 D HA -0.002 4.641 4.640 0.005 0.000 0.208 121 D C 2.417 178.692 176.300 -0.042 0.000 0.977 121 D CA 1.804 55.778 54.000 -0.044 0.000 0.871 121 D CB -0.183 40.591 40.800 -0.043 0.000 0.925 121 D HN 0.660 nan 8.370 nan 0.000 0.485 122 E N -0.406 119.775 120.200 -0.032 0.000 2.160 122 E HA -0.164 4.189 4.350 0.005 0.000 0.195 122 E C 2.156 178.725 176.600 -0.052 0.000 0.991 122 E CA 0.635 57.005 56.400 -0.050 0.000 0.810 122 E CB 0.015 29.697 29.700 -0.030 0.000 0.742 122 E HN 0.462 nan 8.360 nan 0.000 0.466 123 I N 1.410 121.992 120.570 0.020 0.000 2.193 123 I HA -0.261 3.912 4.170 0.005 0.000 0.240 123 I C 1.906 178.094 176.117 0.118 0.000 1.084 123 I CA 1.205 62.588 61.300 0.138 0.000 1.365 123 I CB -0.360 37.704 38.000 0.107 0.000 1.064 123 I HN 0.099 nan 8.210 nan 0.000 0.410 124 N N 0.746 119.458 118.700 0.021 0.000 2.166 124 N HA -0.184 4.559 4.740 0.005 0.000 0.186 124 N C 1.749 177.247 175.510 -0.020 0.000 1.019 124 N CA 0.983 54.038 53.050 0.008 0.000 0.856 124 N CB -0.037 38.425 38.487 -0.041 0.000 0.993 124 N HN 0.352 nan 8.380 nan 0.000 0.426 125 K N 0.877 121.236 120.400 -0.068 0.000 2.062 125 K HA -0.072 4.250 4.320 0.005 0.000 0.205 125 K C 2.167 178.651 176.600 -0.194 0.000 1.051 125 K CA 0.643 56.864 56.287 -0.110 0.000 0.941 125 K CB -0.037 32.397 32.500 -0.110 0.000 0.719 125 K HN 0.107 nan 8.250 nan 0.000 0.440 126 R N -0.074 120.237 120.500 -0.316 0.000 2.092 126 R HA -0.092 4.251 4.340 0.005 0.000 0.231 126 R C 0.031 175.893 176.300 -0.730 0.000 1.119 126 R CA 0.962 56.661 56.100 -0.667 0.000 0.970 126 R CB 0.278 29.885 30.300 -1.154 0.000 0.864 126 R HN 0.152 nan 8.270 nan 0.000 0.440 127 W N 1.780 123.007 121.300 -0.121 0.000 2.453 127 W HA 0.358 5.022 4.660 0.008 0.000 0.298 127 W C -2.556 173.940 176.519 -0.038 0.000 0.983 127 W CA -2.825 54.462 57.345 -0.097 0.000 1.600 127 W CB 0.873 30.227 29.460 -0.175 0.000 1.430 127 W HN -0.054 nan 8.180 nan 0.000 0.422 128 P HA 0.058 nan 4.420 nan 0.000 0.264 128 P C 1.013 178.295 177.300 -0.030 0.000 1.183 128 P CA 1.929 65.033 63.100 0.005 0.000 0.763 128 P CB 0.723 32.396 31.700 -0.046 0.000 0.807 129 G N 2.309 111.080 108.800 -0.049 0.000 2.253 129 G HA2 -0.167 3.796 3.960 0.005 0.000 0.209 129 G HA3 -0.167 3.796 3.960 0.005 0.000 0.209 129 G C -0.000 175.022 174.900 0.204 0.000 0.997 129 G CA -0.478 44.543 45.100 -0.131 0.000 0.640 129 G HN 0.471 nan 8.290 nan 0.000 0.496 130 I N 2.617 123.313 120.570 0.210 0.000 2.354 130 I HA 0.504 4.677 4.170 0.005 0.000 0.292 130 I C 0.134 176.275 176.117 0.039 0.000 0.989 130 I CA -0.176 61.235 61.300 0.185 0.000 1.188 130 I CB 1.948 40.071 38.000 0.206 0.000 1.342 130 I HN 0.206 nan 8.210 nan 0.000 0.457 131 T N 3.699 118.233 114.554 -0.032 0.000 2.991 131 T HA 0.561 4.914 4.350 0.005 0.000 0.347 131 T C -0.433 174.134 174.700 -0.222 0.000 1.122 131 T CA -0.702 61.320 62.100 -0.130 0.000 1.062 131 T CB 0.576 69.352 68.868 -0.153 0.000 1.043 131 T HN 0.335 nan 8.240 nan 0.000 0.491 132 V N 0.565 120.309 119.914 -0.284 0.000 2.732 132 V HA 0.831 4.954 4.120 0.005 0.000 0.310 132 V C -2.778 173.043 176.094 -0.454 0.000 1.053 132 V CA -2.972 59.039 62.300 -0.481 0.000 0.957 132 V CB 1.007 32.408 31.823 -0.704 0.000 1.018 132 V HN 0.467 nan 8.190 nan 0.000 0.452 133 P HA 0.223 nan 4.420 nan 0.000 0.271 133 P C 0.580 177.791 177.300 -0.149 0.000 1.233 133 P CA -0.173 62.737 63.100 -0.316 0.000 0.789 133 P CB 0.464 32.010 31.700 -0.258 0.000 0.951 134 E N 0.590 120.757 120.200 -0.055 0.000 2.338 134 E HA -0.177 4.176 4.350 0.005 0.000 0.197 134 E C 0.827 177.467 176.600 0.068 0.000 1.007 134 E CA 1.095 57.493 56.400 -0.003 0.000 0.849 134 E CB -0.499 29.195 29.700 -0.010 0.000 0.774 134 E HN 0.588 nan 8.360 nan 0.000 0.506 135 N N -0.648 118.133 118.700 0.136 0.000 2.370 135 N HA -0.065 4.678 4.740 0.005 0.000 0.198 135 N C -0.335 175.323 175.510 0.247 0.000 1.156 135 N CA -0.056 53.094 53.050 0.166 0.000 0.839 135 N CB 0.109 38.686 38.487 0.150 0.000 0.989 135 N HN -0.065 nan 8.380 nan 0.000 0.468 136 Y N 1.510 121.807 120.300 -0.004 0.000 2.320 136 Y HA 0.341 4.894 4.550 0.004 0.000 0.324 136 Y C 0.215 176.120 175.900 0.008 0.000 1.190 136 Y CA -1.473 56.626 58.100 -0.002 0.000 1.215 136 Y CB 0.805 39.206 38.460 -0.100 0.000 1.221 136 Y HN 0.214 nan 8.280 nan 0.000 0.486 137 N N 1.023 119.808 118.700 0.141 0.000 2.469 137 N HA 0.862 5.605 4.740 0.005 0.000 0.286 137 N C -1.685 173.939 175.510 0.191 0.000 1.275 137 N CA -0.919 52.210 53.050 0.131 0.000 0.790 137 N CB 1.949 40.489 38.487 0.088 0.000 1.446 137 N HN 0.624 nan 8.380 nan 0.000 0.501 138 A N -0.558 122.379 122.820 0.196 0.000 2.609 138 A HA 0.728 5.051 4.320 0.005 0.000 0.291 138 A C -1.688 176.022 177.584 0.211 0.000 1.096 138 A CA -0.788 51.403 52.037 0.255 0.000 0.684 138 A CB 1.112 20.321 19.000 0.349 0.000 1.282 138 A HN 0.811 nan 8.150 nan 0.000 0.412 139 I N 0.549 121.241 120.570 0.203 0.000 2.478 139 I HA 0.696 4.868 4.170 0.005 0.000 0.287 139 I C -1.907 174.351 176.117 0.234 0.000 1.042 139 I CA -0.765 60.641 61.300 0.176 0.000 1.067 139 I CB 1.163 39.209 38.000 0.076 0.000 1.233 139 I HN 0.651 nan 8.210 nan 0.000 0.431 140 F N 7.510 127.537 119.950 0.129 0.000 2.436 140 F HA 0.493 5.022 4.527 0.003 0.000 0.340 140 F C -0.404 175.456 175.800 0.101 0.000 1.113 140 F CA -0.461 57.615 58.000 0.127 0.000 1.022 140 F CB 1.392 40.572 39.000 0.301 0.000 1.128 140 F HN 0.521 nan 8.300 nan 0.000 0.466 141 E N 8.521 128.306 120.200 -0.691 0.000 2.101 141 E HA 0.324 4.677 4.350 0.005 0.000 0.260 141 E C -2.077 173.978 176.600 -0.909 0.000 0.897 141 E CA -2.339 53.728 56.400 -0.553 0.000 0.744 141 E CB 1.241 30.757 29.700 -0.306 0.000 1.140 141 E HN 0.388 nan 8.360 nan 0.000 0.419 142 P HA -0.107 nan 4.420 nan 0.000 0.222 142 P C -0.068 177.179 177.300 -0.089 0.000 1.147 142 P CA 1.040 63.898 63.100 -0.403 0.000 0.790 142 P CB 0.192 31.911 31.700 0.033 0.000 0.780 143 N N -1.086 117.595 118.700 -0.031 0.000 2.230 143 N HA 0.093 4.835 4.740 0.005 0.000 0.202 143 N C 0.391 176.005 175.510 0.173 0.000 1.119 143 N CA -0.195 52.946 53.050 0.152 0.000 0.851 143 N CB 0.227 38.849 38.487 0.223 0.000 0.990 143 N HN 0.000 nan 8.380 nan 0.000 0.497 144 S N -0.693 114.957 115.700 -0.083 0.000 2.686 144 S HA 0.806 5.279 4.470 0.005 0.000 0.270 144 S C 0.706 175.364 174.600 0.096 0.000 1.194 144 S CA -0.325 57.740 58.200 -0.225 0.000 0.990 144 S CB 1.417 64.383 63.200 -0.390 0.000 1.029 144 S HN 0.399 nan 8.310 nan 0.000 0.560 145 G N -0.791 108.101 108.800 0.153 0.000 2.474 145 G HA2 0.463 4.426 3.960 0.005 0.000 0.234 145 G HA3 0.463 4.426 3.960 0.005 0.000 0.234 145 G C -1.970 172.953 174.900 0.037 0.000 1.204 145 G CA -0.370 44.776 45.100 0.076 0.000 0.939 145 G HN 0.664 nan 8.290 nan 0.000 0.491 146 V N 0.925 120.747 119.914 -0.153 0.000 2.531 146 V HA 0.598 4.721 4.120 0.005 0.000 0.301 146 V C -0.335 175.534 176.094 -0.374 0.000 1.034 146 V CA -0.468 61.733 62.300 -0.165 0.000 0.865 146 V CB 1.349 33.137 31.823 -0.058 0.000 0.995 146 V HN 0.579 nan 8.190 nan 0.000 0.424 147 L N 4.305 125.311 121.223 -0.361 0.000 2.322 147 L HA 0.570 4.913 4.340 0.005 0.000 0.279 147 L C -0.894 175.524 176.870 -0.753 0.000 1.036 147 L CA -0.386 54.164 54.840 -0.484 0.000 0.807 147 L CB 1.463 43.226 42.059 -0.493 0.000 1.226 147 L HN 0.488 nan 8.230 nan 0.000 0.433 148 F N 0.932 120.698 119.950 -0.307 0.000 2.384 148 F HA 0.120 4.650 4.527 0.004 0.000 0.359 148 F C 1.586 177.176 175.800 -0.349 0.000 1.143 148 F CA -0.415 57.391 58.000 -0.323 0.000 1.216 148 F CB 0.718 39.546 39.000 -0.286 0.000 1.512 148 F HN 0.600 nan 8.300 nan 0.000 0.573 149 S N 0.613 116.053 115.700 -0.433 0.000 2.365 149 S HA -0.276 4.196 4.470 0.005 0.000 0.225 149 S C 1.661 176.067 174.600 -0.322 0.000 1.039 149 S CA 1.729 59.523 58.200 -0.677 0.000 1.033 149 S CB -0.353 62.077 63.200 -1.284 0.000 0.887 149 S HN 0.673 nan 8.310 nan 0.000 0.447 150 E N 1.546 121.617 120.200 -0.215 0.000 2.106 150 E HA -0.070 4.283 4.350 0.005 0.000 0.192 150 E C 1.968 178.467 176.600 -0.169 0.000 0.984 150 E CA 1.008 57.326 56.400 -0.137 0.000 0.806 150 E CB -0.250 29.403 29.700 -0.078 0.000 0.750 150 E HN 0.485 nan 8.360 nan 0.000 0.458 151 N N 0.416 119.012 118.700 -0.172 0.000 2.188 151 N HA -0.119 4.623 4.740 0.005 0.000 0.184 151 N C 1.712 177.091 175.510 -0.217 0.000 1.018 151 N CA 0.857 53.754 53.050 -0.254 0.000 0.858 151 N CB -0.508 37.888 38.487 -0.152 0.000 0.989 151 N HN 0.197 nan 8.380 nan 0.000 0.426 152 C N 0.600 119.821 119.300 -0.130 0.000 2.432 152 C HA 0.037 4.500 4.460 0.005 0.000 0.277 152 C C 2.695 177.645 174.990 -0.067 0.000 1.249 152 C CA 0.093 59.047 59.018 -0.106 0.000 1.725 152 C CB -1.018 26.750 27.740 0.048 0.000 2.028 152 C HN 0.405 nan 8.230 nan 0.000 0.477 153 I N 0.330 120.911 120.570 0.018 0.000 2.252 153 I HA -0.193 3.979 4.170 0.005 0.000 0.245 153 I C 2.864 178.968 176.117 -0.021 0.000 1.102 153 I CA 1.381 62.699 61.300 0.031 0.000 1.385 153 I CB -0.540 37.387 38.000 -0.121 0.000 1.064 153 I HN 0.325 nan 8.210 nan 0.000 0.414 154 R N 1.043 121.469 120.500 -0.125 0.000 2.081 154 R HA -0.165 4.177 4.340 0.005 0.000 0.235 154 R C 2.376 178.630 176.300 -0.076 0.000 1.131 154 R CA 1.543 57.553 56.100 -0.151 0.000 0.960 154 R CB -0.201 29.884 30.300 -0.359 0.000 0.856 154 R HN 0.352 nan 8.270 nan 0.000 0.436 155 A N 0.084 122.838 122.820 -0.110 0.000 1.858 155 A HA -0.178 4.145 4.320 0.005 0.000 0.216 155 A C 1.903 179.517 177.584 0.049 0.000 1.190 155 A CA 1.171 53.214 52.037 0.009 0.000 0.617 155 A CB -0.876 18.073 19.000 -0.084 0.000 0.827 155 A HN 0.418 nan 8.150 nan 0.000 0.443 156 Y N -0.063 120.208 120.300 -0.050 0.000 2.207 156 Y HA -0.202 4.351 4.550 0.005 0.000 0.287 156 Y C 2.568 178.492 175.900 0.041 0.000 1.156 156 Y CA 1.495 59.547 58.100 -0.081 0.000 1.182 156 Y CB -0.578 37.826 38.460 -0.092 0.000 0.979 156 Y HN 0.387 nan 8.280 nan 0.000 0.521 157 R N 0.561 121.175 120.500 0.190 0.000 2.066 157 R HA -0.163 4.180 4.340 0.005 0.000 0.232 157 R C 1.971 178.349 176.300 0.130 0.000 1.131 157 R CA 1.822 57.996 56.100 0.125 0.000 0.955 157 R CB -0.172 30.169 30.300 0.067 0.000 0.851 157 R HN 0.385 nan 8.270 nan 0.000 0.432 158 E N 0.394 120.677 120.200 0.139 0.000 2.077 158 E HA -0.192 4.161 4.350 0.005 0.000 0.193 158 E C 2.080 178.777 176.600 0.162 0.000 0.989 158 E CA 1.402 57.890 56.400 0.148 0.000 0.800 158 E CB -0.062 29.749 29.700 0.186 0.000 0.746 158 E HN 0.357 nan 8.360 nan 0.000 0.452 159 L N 0.428 121.776 121.223 0.208 0.000 2.072 159 L HA -0.118 4.225 4.340 0.005 0.000 0.205 159 L C 2.559 179.577 176.870 0.246 0.000 1.079 159 L CA 0.915 55.910 54.840 0.258 0.000 0.752 159 L CB -0.401 41.884 42.059 0.376 0.000 0.906 159 L HN 0.132 nan 8.230 nan 0.000 0.436 160 A N 0.006 122.982 122.820 0.260 0.000 1.877 160 A HA -0.209 4.113 4.320 0.005 0.000 0.216 160 A C 2.187 179.827 177.584 0.094 0.000 1.186 160 A CA 1.606 53.737 52.037 0.158 0.000 0.620 160 A CB -0.442 18.638 19.000 0.134 0.000 0.822 160 A HN 0.435 nan 8.150 nan 0.000 0.443 161 E N -0.226 120.030 120.200 0.093 0.000 2.077 161 E HA -0.127 4.226 4.350 0.005 0.000 0.193 161 E C 2.259 178.900 176.600 0.068 0.000 0.989 161 E CA 0.890 57.331 56.400 0.068 0.000 0.800 161 E CB -0.314 29.424 29.700 0.063 0.000 0.746 161 E HN 0.613 nan 8.360 nan 0.000 0.452 162 A N 1.412 124.282 122.820 0.083 0.000 2.024 162 A HA -0.168 4.155 4.320 0.005 0.000 0.220 162 A C 1.863 179.482 177.584 0.058 0.000 1.164 162 A CA 1.121 53.202 52.037 0.072 0.000 0.643 162 A CB -0.300 18.751 19.000 0.085 0.000 0.806 162 A HN 0.075 nan 8.150 nan 0.000 0.451 163 R N -1.549 118.985 120.500 0.057 0.000 2.426 163 R HA 0.270 4.613 4.340 0.005 0.000 0.263 163 R C 1.123 177.441 176.300 0.031 0.000 0.961 163 R CA 0.492 56.612 56.100 0.034 0.000 1.086 163 R CB -0.002 30.306 30.300 0.014 0.000 1.186 163 R HN 0.651 nan 8.270 nan 0.000 0.537 164 G N 0.249 109.074 108.800 0.042 0.000 2.194 164 G HA2 -0.290 3.673 3.960 0.005 0.000 0.236 164 G HA3 -0.290 3.673 3.960 0.005 0.000 0.236 164 G C 0.286 175.225 174.900 0.065 0.000 0.987 164 G CA -0.121 45.009 45.100 0.050 0.000 0.635 164 G HN 0.482 nan 8.290 nan 0.000 0.520 165 A N 0.533 123.382 122.820 0.048 0.000 2.462 165 A HA 0.585 4.908 4.320 0.005 0.000 0.243 165 A C 0.453 178.053 177.584 0.026 0.000 1.076 165 A CA 0.396 52.453 52.037 0.034 0.000 0.773 165 A CB 0.426 19.431 19.000 0.008 0.000 1.010 165 A HN 0.203 nan 8.150 nan 0.000 0.493 166 K N 1.495 121.891 120.400 -0.005 0.000 2.182 166 K HA 0.535 4.858 4.320 0.005 0.000 0.262 166 K C -1.237 175.287 176.600 -0.127 0.000 0.957 166 K CA -0.536 55.730 56.287 -0.034 0.000 0.842 166 K CB 1.887 34.394 32.500 0.013 0.000 1.099 166 K HN 0.339 nan 8.250 nan 0.000 0.438 167 V N 3.955 123.812 119.914 -0.094 0.000 2.350 167 V HA 0.226 4.349 4.120 0.005 0.000 0.285 167 V C -0.659 175.357 176.094 -0.129 0.000 1.014 167 V CA -0.995 61.234 62.300 -0.119 0.000 0.831 167 V CB 1.447 33.229 31.823 -0.068 0.000 1.000 167 V HN 0.501 nan 8.190 nan 0.000 0.433 168 L N 6.870 127.979 121.223 -0.191 0.000 2.259 168 L HA 0.609 4.952 4.340 0.005 0.000 0.288 168 L C 0.694 177.463 176.870 -0.170 0.000 1.051 168 L CA 0.487 55.219 54.840 -0.180 0.000 0.824 168 L CB 1.155 43.048 42.059 -0.276 0.000 1.206 168 L HN 0.859 nan 8.230 nan 0.000 0.429 169 T N 0.351 114.819 114.554 -0.144 0.000 2.881 169 T HA 0.328 4.681 4.350 0.005 0.000 0.278 169 T C 0.430 175.015 174.700 -0.193 0.000 0.982 169 T CA -0.309 61.650 62.100 -0.236 0.000 0.989 169 T CB 0.542 69.226 68.868 -0.307 0.000 1.058 169 T HN 0.641 nan 8.240 nan 0.000 0.529 170 H N -1.406 117.578 119.070 -0.143 0.000 2.776 170 H HA -0.126 4.433 4.556 0.005 0.000 0.300 170 H C -0.408 174.792 175.328 -0.214 0.000 1.161 170 H CA 1.205 57.135 56.048 -0.196 0.000 1.147 170 H CB -2.419 27.280 29.762 -0.104 0.000 1.366 170 H HN 0.743 nan 8.280 nan 0.000 0.397 171 T N 0.817 115.264 114.554 -0.177 0.000 2.864 171 T HA 0.341 4.694 4.350 0.005 0.000 0.299 171 T C 0.528 175.088 174.700 -0.234 0.000 1.011 171 T CA -0.741 61.262 62.100 -0.161 0.000 0.975 171 T CB 1.904 70.700 68.868 -0.121 0.000 0.962 171 T HN 0.264 nan 8.240 nan 0.000 0.448 172 R N 3.098 123.453 120.500 -0.243 0.000 2.234 172 R HA 0.495 4.838 4.340 0.005 0.000 0.324 172 R C -0.481 175.695 176.300 -0.207 0.000 1.054 172 R CA -0.403 55.531 56.100 -0.277 0.000 0.912 172 R CB 0.424 30.547 30.300 -0.295 0.000 1.030 172 R HN 0.403 nan 8.270 nan 0.000 0.455 173 V N 5.347 125.134 119.914 -0.213 0.000 2.508 173 V HA 0.025 4.148 4.120 0.005 0.000 0.281 173 V C 0.691 176.630 176.094 -0.258 0.000 1.041 173 V CA 0.439 62.592 62.300 -0.246 0.000 1.016 173 V CB 1.354 33.009 31.823 -0.279 0.000 0.984 173 V HN 0.943 nan 8.190 nan 0.000 0.478 174 E N 2.101 122.143 120.200 -0.262 0.000 2.447 174 E HA 0.182 4.535 4.350 0.005 0.000 0.204 174 E C -0.151 176.314 176.600 -0.225 0.000 0.977 174 E CA 0.053 56.340 56.400 -0.188 0.000 0.950 174 E CB 0.731 30.362 29.700 -0.116 0.000 0.975 174 E HN 0.732 nan 8.360 nan 0.000 0.496 175 D N -1.136 119.019 120.400 -0.409 0.000 2.653 175 D HA 0.293 4.936 4.640 0.005 0.000 0.258 175 D C -1.753 174.198 176.300 -0.582 0.000 1.252 175 D CA -0.583 53.216 54.000 -0.335 0.000 0.777 175 D CB 1.265 41.997 40.800 -0.114 0.000 1.339 175 D HN -0.198 nan 8.370 nan 0.000 0.422 176 F N 0.580 120.533 119.950 0.005 0.000 2.565 176 F HA 0.396 4.926 4.527 0.005 0.000 0.313 176 F C -0.178 175.606 175.800 -0.027 0.000 1.091 176 F CA -0.842 57.152 58.000 -0.010 0.000 0.915 176 F CB 1.997 40.990 39.000 -0.013 0.000 1.208 176 F HN -0.044 nan 8.300 nan 0.000 0.453 177 D N 2.919 123.405 120.400 0.142 0.000 2.469 177 D HA 0.391 5.034 4.640 0.005 0.000 0.251 177 D C -1.284 175.017 176.300 0.001 0.000 1.173 177 D CA -0.234 53.796 54.000 0.051 0.000 0.882 177 D CB 0.851 41.669 40.800 0.030 0.000 1.129 177 D HN 0.211 nan 8.370 nan 0.000 0.549 178 I N 2.671 123.183 120.570 -0.097 0.000 2.354 178 I HA 0.368 4.541 4.170 0.005 0.000 0.292 178 I C 0.696 176.707 176.117 -0.177 0.000 0.989 178 I CA -0.739 60.422 61.300 -0.232 0.000 1.188 178 I CB 0.866 38.478 38.000 -0.648 0.000 1.342 178 I HN 0.379 nan 8.210 nan 0.000 0.457 179 S N 7.178 122.822 115.700 -0.092 0.000 2.677 179 S HA 0.646 5.119 4.470 0.005 0.000 0.304 179 S C -2.050 172.556 174.600 0.010 0.000 1.108 179 S CA -1.259 56.928 58.200 -0.021 0.000 0.944 179 S CB 2.292 65.494 63.200 0.002 0.000 1.127 179 S HN 0.446 nan 8.310 nan 0.000 0.511 180 P HA -0.059 nan 4.420 nan 0.000 0.221 180 P C 0.295 177.620 177.300 0.040 0.000 1.145 180 P CA 1.443 64.575 63.100 0.054 0.000 0.795 180 P CB -0.166 31.561 31.700 0.045 0.000 0.775 181 D N -1.580 118.840 120.400 0.032 0.000 2.527 181 D HA 0.083 4.726 4.640 0.005 0.000 0.224 181 D C 0.143 176.473 176.300 0.050 0.000 1.217 181 D CA -0.147 53.875 54.000 0.036 0.000 0.819 181 D CB 0.391 41.208 40.800 0.029 0.000 1.061 181 D HN 0.189 nan 8.370 nan 0.000 0.515 182 S N -0.630 115.096 115.700 0.043 0.000 2.615 182 S HA 0.559 5.031 4.470 0.005 0.000 0.268 182 S C -1.030 173.590 174.600 0.032 0.000 1.146 182 S CA -0.448 57.791 58.200 0.065 0.000 0.818 182 S CB 1.648 64.906 63.200 0.096 0.000 1.111 182 S HN 0.448 nan 8.310 nan 0.000 0.465 183 V N -1.140 118.803 119.914 0.049 0.000 2.962 183 V HA 0.960 5.083 4.120 0.005 0.000 0.313 183 V C -0.886 175.252 176.094 0.073 0.000 1.099 183 V CA -0.778 61.544 62.300 0.036 0.000 0.971 183 V CB 1.573 33.412 31.823 0.028 0.000 1.028 183 V HN 1.314 nan 8.190 nan 0.000 0.430 184 K N 2.887 123.338 120.400 0.085 0.000 2.523 184 K HA 0.756 5.078 4.320 0.005 0.000 0.257 184 K C -1.339 175.319 176.600 0.097 0.000 0.932 184 K CA -0.802 55.539 56.287 0.090 0.000 0.812 184 K CB 2.313 34.847 32.500 0.057 0.000 1.326 184 K HN 1.041 nan 8.250 nan 0.000 0.433 185 I N -0.447 120.170 120.570 0.078 0.000 2.603 185 I HA 0.564 4.737 4.170 0.005 0.000 0.300 185 I C -0.776 175.315 176.117 -0.043 0.000 1.017 185 I CA -0.674 60.609 61.300 -0.028 0.000 1.098 185 I CB 2.099 40.084 38.000 -0.026 0.000 1.279 185 I HN 0.428 nan 8.210 nan 0.000 0.437 186 E N 3.961 124.071 120.200 -0.150 0.000 2.176 186 E HA 0.476 4.829 4.350 0.005 0.000 0.267 186 E C -0.792 175.740 176.600 -0.114 0.000 0.893 186 E CA -0.437 55.900 56.400 -0.106 0.000 0.761 186 E CB 2.476 32.110 29.700 -0.111 0.000 1.133 186 E HN 0.869 nan 8.360 nan 0.000 0.409 187 T N -2.115 112.409 114.554 -0.051 0.000 2.864 187 T HA 0.529 4.882 4.350 0.005 0.000 0.299 187 T C 0.735 175.415 174.700 -0.033 0.000 1.166 187 T CA -0.298 61.773 62.100 -0.050 0.000 1.007 187 T CB 1.628 70.492 68.868 -0.007 0.000 1.219 187 T HN 0.255 nan 8.240 nan 0.000 0.506 188 A N 0.781 123.576 122.820 -0.041 0.000 2.121 188 A HA 0.062 4.385 4.320 0.005 0.000 0.218 188 A C 1.683 179.258 177.584 -0.014 0.000 1.154 188 A CA 1.228 53.245 52.037 -0.032 0.000 0.679 188 A CB -1.094 17.882 19.000 -0.039 0.000 0.795 188 A HN 0.898 nan 8.150 nan 0.000 0.458 189 N N -1.066 117.640 118.700 0.011 0.000 2.270 189 N HA 0.392 5.134 4.740 0.005 0.000 0.198 189 N C 0.421 175.967 175.510 0.060 0.000 1.117 189 N CA 0.293 53.367 53.050 0.040 0.000 0.845 189 N CB 0.517 39.040 38.487 0.060 0.000 0.980 189 N HN 0.560 nan 8.380 nan 0.000 0.486 190 G N 0.191 109.002 108.800 0.018 0.000 2.347 190 G HA2 -0.014 3.949 3.960 0.005 0.000 0.477 190 G HA3 -0.014 3.949 3.960 0.005 0.000 0.477 190 G C -1.161 173.644 174.900 -0.158 0.000 1.349 190 G CA -0.716 44.323 45.100 -0.101 0.000 1.000 190 G HN 0.110 nan 8.290 nan 0.000 0.605 191 S N -0.892 114.593 115.700 -0.357 0.000 2.578 191 S HA 0.912 5.384 4.470 0.005 0.000 0.301 191 S C -0.996 173.240 174.600 -0.607 0.000 1.091 191 S CA -0.707 57.329 58.200 -0.274 0.000 1.032 191 S CB 1.959 65.073 63.200 -0.144 0.000 1.064 191 S HN 1.082 nan 8.310 nan 0.000 0.508 192 Y N -0.020 120.291 120.300 0.017 0.000 2.524 192 Y HA 0.630 5.183 4.550 0.005 0.000 0.347 192 Y C 0.457 176.399 175.900 0.070 0.000 1.005 192 Y CA -0.747 57.394 58.100 0.068 0.000 1.025 192 Y CB 2.492 40.984 38.460 0.053 0.000 1.275 192 Y HN 0.980 nan 8.280 nan 0.000 0.460 193 T N -0.612 114.089 114.554 0.244 0.000 2.930 193 T HA 1.010 5.363 4.350 0.005 0.000 0.290 193 T C -0.612 174.133 174.700 0.074 0.000 1.052 193 T CA -0.559 61.645 62.100 0.173 0.000 1.017 193 T CB 2.132 71.122 68.868 0.203 0.000 1.137 193 T HN 1.134 nan 8.240 nan 0.000 0.511 194 A N 0.614 123.432 122.820 -0.003 0.000 2.511 194 A HA 0.640 4.962 4.320 0.005 0.000 0.293 194 A C -0.208 177.385 177.584 0.015 0.000 1.098 194 A CA -0.632 51.280 52.037 -0.209 0.000 0.643 194 A CB 0.503 19.459 19.000 -0.074 0.000 1.302 194 A HN 0.687 nan 8.150 nan 0.000 0.446 195 D N 0.244 120.661 120.400 0.029 0.000 2.240 195 D HA 0.124 4.767 4.640 0.005 0.000 0.206 195 D C 0.020 176.349 176.300 0.048 0.000 0.963 195 D CA 1.282 55.340 54.000 0.096 0.000 0.863 195 D CB 0.286 41.155 40.800 0.114 0.000 0.973 195 D HN 0.326 nan 8.370 nan 0.000 0.501 196 K N 0.231 120.645 120.400 0.024 0.000 2.477 196 K HA 0.512 4.835 4.320 0.005 0.000 0.255 196 K C -1.075 175.528 176.600 0.006 0.000 0.952 196 K CA -0.929 55.367 56.287 0.015 0.000 0.826 196 K CB 2.934 35.442 32.500 0.013 0.000 1.331 196 K HN -0.081 nan 8.250 nan 0.000 0.437 197 L N 1.973 123.198 121.223 0.003 0.000 2.410 197 L HA 0.580 4.923 4.340 0.005 0.000 0.270 197 L C -1.363 175.502 176.870 -0.007 0.000 0.983 197 L CA -0.451 54.390 54.840 0.001 0.000 0.822 197 L CB 1.411 43.472 42.059 0.005 0.000 1.285 197 L HN 0.592 nan 8.230 nan 0.000 0.409 198 I N 5.320 125.884 120.570 -0.009 0.000 2.433 198 I HA 0.485 4.657 4.170 0.005 0.000 0.292 198 I C -0.908 175.209 176.117 0.000 0.000 1.001 198 I CA -0.934 60.359 61.300 -0.011 0.000 1.119 198 I CB 2.022 40.009 38.000 -0.023 0.000 1.289 198 I HN 0.277 nan 8.210 nan 0.000 0.438 199 V N 5.612 125.524 119.914 -0.003 0.000 2.357 199 V HA 0.555 4.678 4.120 0.005 0.000 0.284 199 V C -0.053 176.072 176.094 0.051 0.000 1.018 199 V CA -0.251 62.057 62.300 0.012 0.000 0.841 199 V CB 1.131 32.912 31.823 -0.071 0.000 0.991 199 V HN 0.923 nan 8.190 nan 0.000 0.437 203 A N -0.614 122.352 122.820 0.245 0.000 2.019 203 A HA 0.056 4.378 4.320 0.005 0.000 0.219 203 A C 1.908 179.470 177.584 -0.037 0.000 1.164 203 A CA 1.782 53.812 52.037 -0.012 0.000 0.644 203 A CB -0.745 18.080 19.000 -0.291 0.000 0.805 203 A HN 0.587 nan 8.150 nan 0.000 0.449 204 W N 0.304 121.675 121.300 0.119 0.000 2.721 204 W HA -0.066 4.597 4.660 0.004 0.000 0.245 204 W C 1.503 178.081 176.519 0.098 0.000 1.276 204 W CA 0.778 58.186 57.345 0.106 0.000 1.342 204 W CB -0.705 28.825 29.460 0.115 0.000 1.135 204 W HN 0.594 nan 8.180 nan 0.000 0.654 205 N N 0.408 119.273 118.700 0.274 0.000 2.223 205 N HA -0.172 4.571 4.740 0.005 0.000 0.185 205 N C 1.990 177.570 175.510 0.117 0.000 1.016 205 N CA 1.816 54.974 53.050 0.180 0.000 0.863 205 N CB -0.211 38.359 38.487 0.139 0.000 0.983 205 N HN -0.061 nan 8.380 nan 0.000 0.429 206 S N 0.334 116.082 115.700 0.080 0.000 2.474 206 S HA -0.029 4.444 4.470 0.005 0.000 0.235 206 S C 1.429 176.054 174.600 0.041 0.000 0.997 206 S CA 0.783 59.002 58.200 0.031 0.000 0.949 206 S CB 0.070 63.256 63.200 -0.022 0.000 0.766 206 S HN 0.280 nan 8.310 nan 0.000 0.517 207 K N -0.502 119.950 120.400 0.087 0.000 2.387 207 K HA 0.335 4.658 4.320 0.005 0.000 0.197 207 K C 0.617 177.303 176.600 0.144 0.000 1.127 207 K CA -0.051 56.299 56.287 0.105 0.000 0.950 207 K CB 0.129 32.706 32.500 0.129 0.000 1.017 207 K HN 0.192 nan 8.250 nan 0.000 0.519 208 L N 1.098 122.437 121.223 0.193 0.000 2.640 208 L HA 0.202 4.545 4.340 0.005 0.000 0.230 208 L C 1.505 178.501 176.870 0.211 0.000 1.123 208 L CA 0.780 55.754 54.840 0.223 0.000 0.900 208 L CB -0.331 41.902 42.059 0.290 0.000 1.146 208 L HN 0.105 nan 8.230 nan 0.000 0.484 209 L N -0.308 120.996 121.223 0.135 0.000 2.362 209 L HA -0.132 4.211 4.340 0.005 0.000 0.219 209 L C 2.421 179.339 176.870 0.081 0.000 1.134 209 L CA 1.035 55.919 54.840 0.074 0.000 0.807 209 L CB -0.340 41.738 42.059 0.031 0.000 0.927 209 L HN 0.396 nan 8.230 nan 0.000 0.447 210 S N -0.876 114.883 115.700 0.097 0.000 2.442 210 S HA -0.134 4.339 4.470 0.005 0.000 0.236 210 S C 1.774 176.448 174.600 0.123 0.000 1.007 210 S CA 0.604 58.859 58.200 0.092 0.000 0.965 210 S CB -0.204 63.044 63.200 0.079 0.000 0.773 210 S HN 0.287 nan 8.310 nan 0.000 0.504 211 K N 1.006 121.510 120.400 0.173 0.000 2.504 211 K HA 0.251 4.574 4.320 0.005 0.000 0.195 211 K C 0.961 177.697 176.600 0.225 0.000 1.036 211 K CA 0.387 56.815 56.287 0.234 0.000 0.984 211 K CB -0.345 32.379 32.500 0.373 0.000 0.788 211 K HN 0.483 nan 8.250 nan 0.000 0.488 212 L N 0.429 121.738 121.223 0.144 0.000 2.910 212 L HA 0.178 4.521 4.340 0.005 0.000 0.252 212 L C 0.341 177.369 176.870 0.264 0.000 1.195 212 L CA -0.162 54.759 54.840 0.135 0.000 1.003 212 L CB -0.303 41.777 42.059 0.034 0.000 1.328 212 L HN 0.297 nan 8.230 nan 0.000 0.540 213 N N 0.888 119.694 118.700 0.176 0.000 2.741 213 N HA -0.191 4.552 4.740 0.005 0.000 0.250 213 N C -0.492 175.087 175.510 0.115 0.000 1.115 213 N CA 0.101 53.242 53.050 0.152 0.000 0.724 213 N CB -0.496 38.100 38.487 0.180 0.000 1.090 213 N HN 0.301 nan 8.380 nan 0.000 0.558 214 L N 0.495 121.760 121.223 0.071 0.000 2.325 214 L HA 0.420 4.763 4.340 0.005 0.000 0.278 214 L C -0.153 176.719 176.870 0.003 0.000 1.023 214 L CA -0.652 54.181 54.840 -0.011 0.000 0.811 214 L CB 1.626 43.630 42.059 -0.091 0.000 1.249 214 L HN 0.029 nan 8.230 nan 0.000 0.431 215 D N 4.015 124.410 120.400 -0.009 0.000 2.375 215 D HA 0.445 5.088 4.640 0.005 0.000 0.259 215 D C -1.030 175.264 176.300 -0.009 0.000 1.235 215 D CA -0.136 53.864 54.000 0.001 0.000 0.924 215 D CB 0.712 41.516 40.800 0.007 0.000 1.143 215 D HN 0.258 nan 8.370 nan 0.000 0.529 216 I N 3.439 124.003 120.570 -0.009 0.000 2.466 216 I HA 0.321 4.493 4.170 0.005 0.000 0.289 216 I C -2.182 173.934 176.117 -0.002 0.000 1.026 216 I CA -2.281 59.013 61.300 -0.010 0.000 1.078 216 I CB 2.323 40.310 38.000 -0.021 0.000 1.249 216 I HN 0.056 nan 8.210 nan 0.000 0.429 217 P HA 0.239 nan 4.420 nan 0.000 0.265 217 P C -1.133 176.172 177.300 0.008 0.000 1.222 217 P CA 0.294 63.396 63.100 0.003 0.000 0.767 217 P CB 0.286 31.989 31.700 0.006 0.000 0.801 218 L N 3.378 124.603 121.223 0.004 0.000 2.439 218 L HA 0.419 4.761 4.340 0.005 0.000 0.270 218 L C -0.276 176.588 176.870 -0.010 0.000 0.972 218 L CA -0.765 54.082 54.840 0.012 0.000 0.836 218 L CB 2.413 44.481 42.059 0.014 0.000 1.255 218 L HN 0.191 nan 8.230 nan 0.000 0.404 219 Q N 5.280 125.083 119.800 0.005 0.000 2.341 219 Q HA 0.511 4.854 4.340 0.005 0.000 0.268 219 Q C -2.688 173.249 176.000 -0.105 0.000 1.013 219 Q CA -1.726 54.022 55.803 -0.092 0.000 0.798 219 Q CB 2.347 31.011 28.738 -0.123 0.000 1.253 219 Q HN 0.160 nan 8.270 nan 0.000 0.457 220 P HA 0.206 nan 4.420 nan 0.000 0.279 220 P C -1.436 175.678 177.300 -0.311 0.000 1.239 220 P CA 0.012 63.024 63.100 -0.146 0.000 0.789 220 P CB 0.494 32.079 31.700 -0.192 0.000 0.933 221 Y N 0.526 120.749 120.300 -0.129 0.000 2.462 221 Y HA 0.429 4.982 4.550 0.005 0.000 0.346 221 Y C 0.798 176.527 175.900 -0.284 0.000 0.976 221 Y CA -0.888 57.074 58.100 -0.229 0.000 1.044 221 Y CB 2.122 40.423 38.460 -0.264 0.000 1.230 221 Y HN 0.163 nan 8.280 nan 0.000 0.455 222 R N 3.204 123.599 120.500 -0.174 0.000 2.267 222 R HA 0.286 4.628 4.340 0.005 0.000 0.319 222 R C -1.216 174.904 176.300 -0.300 0.000 1.067 222 R CA -0.266 55.709 56.100 -0.207 0.000 0.936 222 R CB 0.439 30.609 30.300 -0.217 0.000 1.006 222 R HN 0.617 nan 8.270 nan 0.000 0.452 223 Q N 4.519 124.144 119.800 -0.290 0.000 2.309 223 Q HA 0.227 4.569 4.340 0.005 0.000 0.270 223 Q C -0.489 175.444 176.000 -0.111 0.000 1.023 223 Q CA -0.679 54.917 55.803 -0.345 0.000 0.758 223 Q CB 2.027 30.308 28.738 -0.762 0.000 1.247 223 Q HN 0.593 nan 8.270 nan 0.000 0.455 224 V N -0.085 119.826 119.914 -0.005 0.000 2.966 224 V HA 0.907 5.029 4.120 0.005 0.000 0.317 224 V C 0.149 176.374 176.094 0.219 0.000 1.070 224 V CA -0.735 61.668 62.300 0.171 0.000 1.008 224 V CB 1.732 33.708 31.823 0.255 0.000 1.070 224 V HN 0.470 nan 8.190 nan 0.000 0.457 225 V N -0.566 119.498 119.914 0.249 0.000 3.007 225 V HA 1.048 5.171 4.120 0.005 0.000 0.311 225 V C 0.050 176.133 176.094 -0.019 0.000 1.120 225 V CA 0.059 62.419 62.300 0.100 0.000 0.980 225 V CB 1.215 33.032 31.823 -0.010 0.000 1.033 225 V HN 1.533 nan 8.190 nan 0.000 0.429 226 G N 1.382 110.109 108.800 -0.122 0.000 2.571 226 G HA2 0.749 4.712 3.960 0.005 0.000 0.304 226 G HA3 0.749 4.712 3.960 0.005 0.000 0.304 226 G C -1.771 172.832 174.900 -0.495 0.000 1.314 226 G CA -0.721 44.126 45.100 -0.423 0.000 0.975 226 G HN 0.615 nan 8.290 nan 0.000 0.485 227 F N 0.489 120.091 119.950 -0.581 0.000 2.427 227 F HA 0.619 5.149 4.527 0.005 0.000 0.346 227 F C -0.437 175.037 175.800 -0.543 0.000 1.120 227 F CA -0.497 57.304 58.000 -0.332 0.000 1.033 227 F CB 1.939 40.804 39.000 -0.225 0.000 1.126 227 F HN 0.212 nan 8.300 nan 0.000 0.462 228 F N 0.947 120.938 119.950 0.068 0.000 2.520 228 F HA 0.354 4.883 4.527 0.005 0.000 0.322 228 F C 0.138 175.938 175.800 0.001 0.000 1.103 228 F CA -1.263 56.746 58.000 0.014 0.000 0.926 228 F CB 1.506 40.486 39.000 -0.034 0.000 1.154 228 F HN 0.307 nan 8.300 nan 0.000 0.453 229 E N 1.749 122.047 120.200 0.164 0.000 2.465 229 E HA 0.298 4.651 4.350 0.005 0.000 0.260 229 E C -0.979 175.665 176.600 0.072 0.000 0.980 229 E CA 0.382 56.839 56.400 0.095 0.000 0.927 229 E CB 0.472 30.213 29.700 0.069 0.000 0.934 229 E HN 0.582 nan 8.360 nan 0.000 0.459 230 S N 3.001 118.730 115.700 0.049 0.000 2.667 230 S HA 0.239 4.712 4.470 0.005 0.000 0.292 230 S C -1.165 173.496 174.600 0.102 0.000 1.126 230 S CA -0.999 57.210 58.200 0.016 0.000 0.881 230 S CB 1.150 64.299 63.200 -0.084 0.000 1.132 230 S HN 0.607 nan 8.310 nan 0.000 0.492 231 D N 1.520 122.039 120.400 0.200 0.000 2.348 231 D HA 0.092 4.735 4.640 0.005 0.000 0.259 231 D C 0.851 177.242 176.300 0.152 0.000 1.296 231 D CA 0.055 54.155 54.000 0.166 0.000 0.931 231 D CB 0.394 41.294 40.800 0.166 0.000 1.067 231 D HN 0.355 nan 8.370 nan 0.000 0.503 232 E N 1.630 121.883 120.200 0.089 0.000 2.265 232 E HA -0.153 4.200 4.350 0.005 0.000 0.196 232 E C 1.723 178.340 176.600 0.029 0.000 0.996 232 E CA 0.677 57.116 56.400 0.066 0.000 0.832 232 E CB -0.078 29.656 29.700 0.058 0.000 0.756 232 E HN 0.590 nan 8.360 nan 0.000 0.491 233 S N 0.013 115.717 115.700 0.008 0.000 2.515 233 S HA -0.021 4.452 4.470 0.005 0.000 0.231 233 S C 1.589 176.153 174.600 -0.060 0.000 0.987 233 S CA 0.652 58.844 58.200 -0.013 0.000 0.936 233 S CB 0.121 63.313 63.200 -0.013 0.000 0.766 233 S HN 0.159 nan 8.310 nan 0.000 0.528 234 K N -0.795 119.516 120.400 -0.148 0.000 2.380 234 K HA 0.238 4.561 4.320 0.005 0.000 0.200 234 K C 0.554 176.866 176.600 -0.480 0.000 1.201 234 K CA 0.350 56.423 56.287 -0.357 0.000 0.916 234 K CB 0.110 32.192 32.500 -0.698 0.000 1.187 234 K HN 0.418 nan 8.250 nan 0.000 0.498 235 Y N 1.128 121.298 120.300 -0.218 0.000 2.485 235 Y HA 0.226 4.780 4.550 0.005 0.000 0.260 235 Y C 0.840 176.648 175.900 -0.153 0.000 1.173 235 Y CA -0.445 57.359 58.100 -0.492 0.000 1.252 235 Y CB 0.827 38.915 38.460 -0.620 0.000 1.123 235 Y HN -0.128 nan 8.280 nan 0.000 0.524 236 S N 0.835 116.577 115.700 0.071 0.000 2.565 236 S HA -0.012 4.461 4.470 0.005 0.000 0.276 236 S C 1.329 175.991 174.600 0.103 0.000 1.326 236 S CA -0.389 57.855 58.200 0.073 0.000 1.045 236 S CB 0.602 63.845 63.200 0.071 0.000 0.918 236 S HN 0.548 nan 8.310 nan 0.000 0.505 237 N N 3.068 121.778 118.700 0.016 0.000 2.272 237 N HA -0.133 4.610 4.740 0.005 0.000 0.185 237 N C 0.834 176.424 175.510 0.134 0.000 1.014 237 N CA 1.846 54.924 53.050 0.048 0.000 0.870 237 N CB -0.140 38.349 38.487 0.004 0.000 0.975 237 N HN 0.628 nan 8.380 nan 0.000 0.433 238 D N -0.319 120.154 120.400 0.122 0.000 2.264 238 D HA -0.102 4.540 4.640 0.005 0.000 0.208 238 D C 0.872 177.235 176.300 0.106 0.000 0.966 238 D CA 0.638 54.707 54.000 0.115 0.000 0.864 238 D CB 0.012 40.870 40.800 0.098 0.000 0.933 238 D HN 0.385 nan 8.370 nan 0.000 0.499 239 I N 0.709 121.347 120.570 0.114 0.000 3.889 239 I HA 0.008 4.181 4.170 0.005 0.000 0.332 239 I C -0.680 175.528 176.117 0.153 0.000 1.493 239 I CA 0.023 61.388 61.300 0.107 0.000 1.158 239 I CB -0.167 37.881 38.000 0.080 0.000 1.117 239 I HN -0.239 nan 8.210 nan 0.000 0.411 240 D N 0.228 120.734 120.400 0.175 0.000 2.870 240 D HA -0.305 4.338 4.640 0.005 0.000 0.228 240 D C 0.122 176.581 176.300 0.266 0.000 1.147 240 D CA 0.705 54.832 54.000 0.212 0.000 0.757 240 D CB -1.860 39.054 40.800 0.191 0.000 1.091 240 D HN 0.340 nan 8.370 nan 0.000 0.429 241 F N 1.368 121.396 119.950 0.131 0.000 2.538 241 F HA 0.288 4.818 4.527 0.005 0.000 0.371 241 F C -1.590 174.247 175.800 0.062 0.000 1.087 241 F CA -1.038 57.022 58.000 0.100 0.000 1.250 241 F CB 0.828 39.878 39.000 0.084 0.000 1.110 241 F HN -0.141 nan 8.300 nan 0.000 0.570 242 P HA 0.292 nan 4.420 nan 0.000 0.281 242 P C -0.602 176.675 177.300 -0.039 0.000 1.281 242 P CA -0.408 62.581 63.100 -0.185 0.000 0.811 242 P CB 1.048 32.614 31.700 -0.223 0.000 1.154 243 G N -0.576 108.215 108.800 -0.015 0.000 2.562 243 G HA2 0.576 4.539 3.960 0.005 0.000 0.275 243 G HA3 0.576 4.539 3.960 0.005 0.000 0.275 243 G C -0.857 173.988 174.900 -0.092 0.000 1.196 243 G CA -0.469 44.533 45.100 -0.162 0.000 0.908 243 G HN 0.596 nan 8.290 nan 0.000 0.524 247 E N 1.153 121.389 120.200 0.061 0.000 2.176 247 E HA 0.768 5.121 4.350 0.005 0.000 0.267 247 E C -0.659 176.045 176.600 0.174 0.000 0.893 247 E CA -0.684 55.782 56.400 0.111 0.000 0.761 247 E CB 2.081 31.848 29.700 0.112 0.000 1.133 247 E HN 1.487 nan 8.360 nan 0.000 0.409 248 V N 1.420 121.479 119.914 0.241 0.000 3.113 248 V HA 0.559 4.681 4.120 0.005 0.000 0.316 248 V C -2.169 174.074 176.094 0.249 0.000 1.125 248 V CA -1.931 60.545 62.300 0.293 0.000 1.026 248 V CB 1.148 33.191 31.823 0.366 0.000 1.080 248 V HN 0.582 nan 8.190 nan 0.000 0.444 249 P HA -0.139 nan 4.420 nan 0.000 0.217 249 P C 0.789 178.199 177.300 0.184 0.000 1.158 249 P CA 1.803 65.014 63.100 0.184 0.000 0.887 249 P CB -0.027 31.781 31.700 0.181 0.000 0.792 250 N N -0.717 118.124 118.700 0.235 0.000 2.322 250 N HA 0.230 4.973 4.740 0.005 0.000 0.216 250 N C 0.940 176.636 175.510 0.309 0.000 1.144 250 N CA 0.833 54.026 53.050 0.237 0.000 0.830 250 N CB 0.581 39.200 38.487 0.220 0.000 1.034 250 N HN 0.189 nan 8.380 nan 0.000 0.484 251 G N 0.086 109.054 108.800 0.280 0.000 2.334 251 G HA2 0.003 3.966 3.960 0.005 0.000 0.315 251 G HA3 0.003 3.966 3.960 0.005 0.000 0.315 251 G C -1.525 173.495 174.900 0.201 0.000 1.284 251 G CA -0.953 44.293 45.100 0.245 0.000 0.985 251 G HN 0.054 nan 8.290 nan 0.000 0.504 252 I N 0.726 121.338 120.570 0.071 0.000 2.377 252 I HA 0.553 4.726 4.170 0.005 0.000 0.293 252 I C -0.548 175.523 176.117 -0.077 0.000 0.987 252 I CA -0.660 60.636 61.300 -0.006 0.000 1.185 252 I CB 1.435 39.358 38.000 -0.129 0.000 1.341 252 I HN 0.482 nan 8.210 nan 0.000 0.455 253 Y N 5.300 125.537 120.300 -0.105 0.000 2.598 253 Y HA 0.600 5.153 4.550 0.004 0.000 0.340 253 Y C -0.515 175.218 175.900 -0.278 0.000 1.038 253 Y CA -0.709 57.218 58.100 -0.289 0.000 1.100 253 Y CB 2.033 39.980 38.460 -0.854 0.000 1.281 253 Y HN 0.459 nan 8.280 nan 0.000 0.488 254 Y N -1.393 118.745 120.300 -0.270 0.000 2.625 254 Y HA 0.973 5.525 4.550 0.004 0.000 0.338 254 Y C -0.568 174.803 175.900 -0.882 0.000 1.123 254 Y CA -1.616 56.120 58.100 -0.606 0.000 1.046 254 Y CB 1.653 39.794 38.460 -0.532 0.000 1.299 254 Y HN 0.743 nan 8.280 nan 0.000 0.464 255 G N 0.496 108.337 108.800 -1.599 0.000 2.559 255 G HA2 0.617 4.580 3.960 0.005 0.000 0.291 255 G HA3 0.617 4.580 3.960 0.005 0.000 0.291 255 G C -2.463 171.746 174.900 -1.152 0.000 1.424 255 G CA -1.137 43.204 45.100 -1.264 0.000 0.786 255 G HN 0.590 nan 8.290 nan 0.000 0.485 256 F N 0.544 120.351 119.950 -0.238 0.000 2.588 256 F HA 0.623 5.153 4.527 0.005 0.000 0.314 256 F C -1.972 173.870 175.800 0.070 0.000 1.069 256 F CA -1.940 56.039 58.000 -0.035 0.000 0.931 256 F CB 3.013 42.031 39.000 0.030 0.000 1.260 256 F HN 0.245 nan 8.300 nan 0.000 0.465 257 P HA 0.015 nan 4.420 nan 0.000 0.272 257 P C -0.494 176.668 177.300 -0.230 0.000 1.240 257 P CA -0.267 62.889 63.100 0.092 0.000 0.791 257 P CB 1.278 33.000 31.700 0.036 0.000 0.978 258 S N 0.980 116.625 115.700 -0.093 0.000 2.510 258 S HA 0.265 4.738 4.470 0.005 0.000 0.279 258 S C -0.765 173.761 174.600 -0.123 0.000 1.284 258 S CA -0.421 57.761 58.200 -0.030 0.000 1.059 258 S CB -1.138 62.096 63.200 0.058 0.000 0.901 258 S HN 0.198 nan 8.310 nan 0.000 0.491 259 F N 3.131 123.199 119.950 0.196 0.000 2.404 259 F HA 0.492 5.021 4.527 0.004 0.000 0.354 259 F C 1.503 177.370 175.800 0.111 0.000 1.122 259 F CA -0.079 58.024 58.000 0.171 0.000 1.080 259 F CB 1.372 40.502 39.000 0.217 0.000 1.131 259 F HN 0.864 nan 8.300 nan 0.000 0.471 260 G N 2.217 111.167 108.800 0.250 0.000 2.321 260 G HA2 -0.051 3.912 3.960 0.005 0.000 0.287 260 G HA3 -0.051 3.912 3.960 0.005 0.000 0.287 260 G C 1.059 176.025 174.900 0.110 0.000 1.018 260 G CA 0.550 45.738 45.100 0.147 0.000 0.855 260 G HN 1.763 nan 8.290 nan 0.000 0.507 261 G N -2.275 106.592 108.800 0.111 0.000 2.153 261 G HA2 -0.172 3.791 3.960 0.005 0.000 0.252 261 G HA3 -0.172 3.791 3.960 0.005 0.000 0.252 261 G C 2.043 176.994 174.900 0.085 0.000 0.994 261 G CA 1.627 46.778 45.100 0.085 0.000 0.698 261 G HN 2.287 nan 8.290 nan 0.000 0.521 262 C N -0.527 118.846 119.300 0.121 0.000 2.456 262 C HA 0.540 5.003 4.460 0.005 0.000 0.279 262 C C 1.792 176.884 174.990 0.170 0.000 1.427 262 C CA 0.349 59.432 59.018 0.109 0.000 1.778 262 C CB -1.208 26.627 27.740 0.158 0.000 1.842 262 C HN 2.486 nan 8.230 nan 0.000 0.531 263 G N 0.162 109.069 108.800 0.178 0.000 2.675 263 G HA2 0.041 4.004 3.960 0.005 0.000 0.686 263 G HA3 0.041 4.004 3.960 0.005 0.000 0.686 263 G C -0.854 174.166 174.900 0.201 0.000 1.215 263 G CA -0.229 44.980 45.100 0.182 0.000 0.777 263 G HN 1.129 nan 8.290 nan 0.000 0.638 264 L N 0.696 121.988 121.223 0.114 0.000 2.453 264 L HA 0.605 4.948 4.340 0.005 0.000 0.272 264 L C 0.791 177.721 176.870 0.099 0.000 1.182 264 L CA -0.188 54.703 54.840 0.086 0.000 0.858 264 L CB 0.460 42.485 42.059 -0.058 0.000 1.120 264 L HN 0.714 nan 8.230 nan 0.000 0.474 265 K N 5.130 125.538 120.400 0.013 0.000 2.206 265 K HA 0.540 4.863 4.320 0.005 0.000 0.264 265 K C -1.586 174.997 176.600 -0.027 0.000 0.967 265 K CA -0.764 55.357 56.287 -0.276 0.000 0.844 265 K CB 1.456 33.540 32.500 -0.693 0.000 1.099 265 K HN 0.589 nan 8.250 nan 0.000 0.441 266 L N 2.340 123.539 121.223 -0.040 0.000 2.388 266 L HA 0.727 5.070 4.340 0.005 0.000 0.264 266 L C -0.929 175.797 176.870 -0.240 0.000 0.998 266 L CA -0.120 54.662 54.840 -0.096 0.000 0.817 266 L CB 2.336 44.429 42.059 0.057 0.000 1.338 266 L HN 0.777 nan 8.230 nan 0.000 0.414 267 G N 1.425 109.804 108.800 -0.702 0.000 2.667 267 G HA2 0.414 4.377 3.960 0.005 0.000 0.298 267 G HA3 0.414 4.377 3.960 0.005 0.000 0.298 267 G C -2.403 172.146 174.900 -0.586 0.000 1.377 267 G CA -0.368 44.268 45.100 -0.773 0.000 0.964 267 G HN 0.411 nan 8.290 nan 0.000 0.493 268 Y N 1.521 121.648 120.300 -0.289 0.000 2.385 268 Y HA 0.404 4.957 4.550 0.004 0.000 0.341 268 Y C 0.977 176.831 175.900 -0.076 0.000 0.965 268 Y CA -1.267 56.612 58.100 -0.368 0.000 1.180 268 Y CB 1.274 39.597 38.460 -0.228 0.000 1.139 268 Y HN 0.763 nan 8.280 nan 0.000 0.502 269 H N 2.504 121.593 119.070 0.032 0.000 2.372 269 H HA -0.029 4.530 4.556 0.005 0.000 0.301 269 H C 1.667 176.905 175.328 -0.150 0.000 1.065 269 H CA 2.362 58.464 56.048 0.090 0.000 1.364 269 H CB 0.389 30.209 29.762 0.096 0.000 1.406 269 H HN 0.625 nan 8.280 nan 0.000 0.521 270 T N -2.279 112.058 114.554 -0.361 0.000 3.148 270 T HA 0.043 4.396 4.350 0.005 0.000 0.253 270 T C 0.157 174.550 174.700 -0.511 0.000 1.134 270 T CA -0.150 61.689 62.100 -0.436 0.000 1.051 270 T CB -0.414 68.306 68.868 -0.247 0.000 0.959 270 T HN 0.169 nan 8.240 nan 0.000 0.525 271 F N 0.786 120.187 119.950 -0.915 0.000 2.556 271 F HA 0.719 5.249 4.527 0.004 0.000 0.314 271 F C -0.210 175.272 175.800 -0.531 0.000 1.106 271 F CA -0.671 56.895 58.000 -0.724 0.000 0.911 271 F CB 1.697 40.185 39.000 -0.853 0.000 1.190 271 F HN 0.201 nan 8.300 nan 0.000 0.448 272 G N 3.816 111.680 108.800 -1.561 0.000 2.646 272 G HA2 0.462 4.425 3.960 0.005 0.000 0.291 272 G HA3 0.462 4.425 3.960 0.005 0.000 0.291 272 G C -2.209 172.149 174.900 -0.904 0.000 1.445 272 G CA -0.942 43.472 45.100 -1.144 0.000 0.814 272 G HN 0.579 nan 8.290 nan 0.000 0.495 273 Q N 0.720 120.147 119.800 -0.622 0.000 2.261 273 Q HA 0.396 4.739 4.340 0.005 0.000 0.252 273 Q C 0.035 175.843 176.000 -0.319 0.000 0.915 273 Q CA -0.130 55.417 55.803 -0.427 0.000 0.915 273 Q CB 1.461 29.915 28.738 -0.473 0.000 1.204 273 Q HN 0.391 nan 8.270 nan 0.000 0.421 274 K N 2.718 122.917 120.400 -0.336 0.000 2.379 274 K HA 0.303 4.626 4.320 0.005 0.000 0.284 274 K C -0.286 176.126 176.600 -0.314 0.000 1.044 274 K CA -0.004 55.982 56.287 -0.502 0.000 0.974 274 K CB 0.089 32.334 32.500 -0.425 0.000 0.962 274 K HN 0.514 nan 8.250 nan 0.000 0.474 275 I N -1.873 118.511 120.570 -0.310 0.000 3.354 275 I HA 0.407 4.580 4.170 0.005 0.000 0.316 275 I C -1.008 174.992 176.117 -0.195 0.000 1.182 275 I CA -0.958 60.223 61.300 -0.198 0.000 0.942 275 I CB 1.560 39.467 38.000 -0.156 0.000 1.299 275 I HN 0.356 nan 8.210 nan 0.000 0.473 276 D N 2.033 122.343 120.400 -0.150 0.000 2.375 276 D HA 0.402 5.045 4.640 0.005 0.000 0.247 276 D C -2.045 174.137 176.300 -0.198 0.000 1.061 276 D CA -2.020 51.886 54.000 -0.157 0.000 0.834 276 D CB 2.818 43.563 40.800 -0.092 0.000 1.247 276 D HN 0.418 nan 8.370 nan 0.000 0.489 277 P HA -0.109 nan 4.420 nan 0.000 0.221 277 P C 0.360 177.527 177.300 -0.222 0.000 1.145 277 P CA 0.911 63.680 63.100 -0.552 0.000 0.795 277 P CB 0.578 31.448 31.700 -1.383 0.000 0.775 278 D N -0.952 119.421 120.400 -0.044 0.000 2.360 278 D HA 0.005 4.648 4.640 0.005 0.000 0.210 278 D C 1.475 177.828 176.300 0.089 0.000 1.047 278 D CA 1.118 55.207 54.000 0.149 0.000 0.854 278 D CB 0.155 41.078 40.800 0.205 0.000 0.936 278 D HN 0.339 nan 8.370 nan 0.000 0.514 279 T N -2.092 112.477 114.554 0.025 0.000 3.043 279 T HA 0.218 4.571 4.350 0.005 0.000 0.272 279 T C 0.834 175.543 174.700 0.016 0.000 0.990 279 T CA -0.429 61.686 62.100 0.025 0.000 0.897 279 T CB 0.263 69.139 68.868 0.013 0.000 1.111 279 T HN 0.016 nan 8.240 nan 0.000 0.529 280 I N 2.428 122.997 120.570 -0.002 0.000 2.752 280 I HA 0.184 4.357 4.170 0.005 0.000 0.287 280 I C 0.029 176.170 176.117 0.040 0.000 1.188 280 I CA -0.195 61.108 61.300 0.004 0.000 1.427 280 I CB 0.547 38.526 38.000 -0.034 0.000 1.365 280 I HN 0.229 nan 8.210 nan 0.000 0.585 281 N N 6.047 124.791 118.700 0.072 0.000 2.420 281 N HA 0.207 4.950 4.740 0.005 0.000 0.249 281 N C 0.146 175.708 175.510 0.088 0.000 1.033 281 N CA -0.551 52.544 53.050 0.075 0.000 0.944 281 N CB 0.531 39.065 38.487 0.079 0.000 1.113 281 N HN 0.532 nan 8.380 nan 0.000 0.502 282 R N 1.894 122.435 120.500 0.068 0.000 2.363 282 R HA 0.008 4.351 4.340 0.005 0.000 0.236 282 R C -0.248 176.113 176.300 0.102 0.000 0.966 282 R CA 0.182 56.331 56.100 0.081 0.000 1.100 282 R CB -0.019 30.311 30.300 0.052 0.000 1.125 282 R HN 0.629 nan 8.270 nan 0.000 0.514 283 E N 1.127 121.385 120.200 0.096 0.000 2.146 283 E HA 0.064 4.417 4.350 0.005 0.000 0.282 283 E C -1.091 175.602 176.600 0.154 0.000 0.989 283 E CA -0.621 55.846 56.400 0.112 0.000 0.799 283 E CB 0.624 30.362 29.700 0.064 0.000 1.088 283 E HN -0.040 nan 8.360 nan 0.000 0.397 284 F N 4.073 124.064 119.950 0.068 0.000 2.484 284 F HA 0.363 4.893 4.527 0.005 0.000 0.360 284 F C 1.290 177.135 175.800 0.076 0.000 1.101 284 F CA 1.571 59.620 58.000 0.083 0.000 1.251 284 F CB 0.854 39.894 39.000 0.066 0.000 1.132 284 F HN 0.715 nan 8.300 nan 0.000 0.570 285 G N 3.250 111.763 108.800 -0.477 0.000 2.194 285 G HA2 -0.286 3.677 3.960 0.005 0.000 0.236 285 G HA3 -0.286 3.677 3.960 0.005 0.000 0.236 285 G C 0.738 175.582 174.900 -0.094 0.000 0.987 285 G CA 0.388 45.366 45.100 -0.204 0.000 0.635 285 G HN 1.464 nan 8.290 nan 0.000 0.520 286 V N -2.670 117.188 119.914 -0.094 0.000 2.809 286 V HA 0.346 4.469 4.120 0.005 0.000 0.256 286 V C 1.166 177.093 176.094 -0.279 0.000 1.080 286 V CA 1.012 63.207 62.300 -0.176 0.000 1.102 286 V CB -0.674 31.007 31.823 -0.237 0.000 0.705 286 V HN 0.409 nan 8.190 nan 0.000 0.475 287 Y N 1.234 121.483 120.300 -0.084 0.000 2.360 287 Y HA 0.538 5.090 4.550 0.005 0.000 0.337 287 Y C -1.241 174.627 175.900 -0.055 0.000 1.039 287 Y CA -2.302 55.771 58.100 -0.044 0.000 1.109 287 Y CB 1.653 40.101 38.460 -0.020 0.000 1.201 287 Y HN -0.098 nan 8.280 nan 0.000 0.458 288 P HA -0.138 nan 4.420 nan 0.000 0.222 288 P C 0.176 177.524 177.300 0.080 0.000 1.147 288 P CA 1.366 64.508 63.100 0.070 0.000 0.790 288 P CB 0.452 32.187 31.700 0.058 0.000 0.780 289 E N 0.064 120.333 120.200 0.116 0.000 2.274 289 E HA -0.128 4.225 4.350 0.005 0.000 0.194 289 E C 1.640 178.309 176.600 0.116 0.000 0.996 289 E CA 0.768 57.235 56.400 0.112 0.000 0.840 289 E CB -0.757 29.020 29.700 0.129 0.000 0.772 289 E HN 0.234 nan 8.360 nan 0.000 0.491 290 D N 0.915 121.329 120.400 0.023 0.000 2.127 290 D HA -0.231 4.411 4.640 0.005 0.000 0.190 290 D C 1.852 178.168 176.300 0.027 0.000 1.000 290 D CA 1.510 55.411 54.000 -0.164 0.000 0.839 290 D CB -0.141 40.227 40.800 -0.721 0.000 0.955 290 D HN 0.320 nan 8.370 nan 0.000 0.446 291 E N -0.057 120.196 120.200 0.088 0.000 2.140 291 E HA -0.085 4.268 4.350 0.005 0.000 0.191 291 E C 2.017 178.776 176.600 0.265 0.000 0.973 291 E CA 0.833 57.448 56.400 0.358 0.000 0.829 291 E CB 0.159 30.082 29.700 0.371 0.000 0.781 291 E HN 0.223 nan 8.360 nan 0.000 0.466 292 S N 0.373 116.170 115.700 0.162 0.000 2.382 292 S HA -0.150 4.322 4.470 0.005 0.000 0.228 292 S C 1.617 176.277 174.600 0.100 0.000 1.027 292 S CA 1.425 59.693 58.200 0.113 0.000 0.991 292 S CB -0.631 62.614 63.200 0.074 0.000 0.823 292 S HN 0.302 nan 8.310 nan 0.000 0.469 293 N N 1.239 120.015 118.700 0.126 0.000 2.309 293 N HA 0.098 4.841 4.740 0.005 0.000 0.182 293 N C 1.663 177.256 175.510 0.138 0.000 1.018 293 N CA 1.168 54.280 53.050 0.103 0.000 0.876 293 N CB -0.295 38.300 38.487 0.180 0.000 0.972 293 N HN 0.396 nan 8.380 nan 0.000 0.434 294 L N 0.496 121.835 121.223 0.193 0.000 2.068 294 L HA -0.030 4.313 4.340 0.005 0.000 0.204 294 L C 2.254 179.124 176.870 0.000 0.000 1.076 294 L CA 0.915 55.856 54.840 0.169 0.000 0.753 294 L CB -0.282 41.968 42.059 0.319 0.000 0.910 294 L HN 0.084 nan 8.230 nan 0.000 0.439 295 R N 0.219 120.705 120.500 -0.023 0.000 2.148 295 R HA -0.080 4.262 4.340 0.005 0.000 0.227 295 R C 2.378 178.622 176.300 -0.092 0.000 1.103 295 R CA 1.062 57.088 56.100 -0.124 0.000 0.983 295 R CB -0.401 29.869 30.300 -0.050 0.000 0.874 295 R HN 0.339 nan 8.270 nan 0.000 0.451 296 A N 0.771 123.568 122.820 -0.038 0.000 1.933 296 A HA -0.191 4.132 4.320 0.005 0.000 0.218 296 A C 1.892 179.420 177.584 -0.094 0.000 1.175 296 A CA 1.075 53.079 52.037 -0.055 0.000 0.628 296 A CB -0.483 18.508 19.000 -0.016 0.000 0.814 296 A HN 0.391 nan 8.150 nan 0.000 0.444 297 F N 0.275 120.063 119.950 -0.270 0.000 2.187 297 F HA 0.013 4.543 4.527 0.004 0.000 0.295 297 F C 1.826 177.522 175.800 -0.173 0.000 1.091 297 F CA 1.331 59.121 58.000 -0.350 0.000 1.308 297 F CB -0.163 38.285 39.000 -0.921 0.000 1.030 297 F HN 0.119 nan 8.300 nan 0.000 0.487 298 L N 0.769 121.915 121.223 -0.127 0.000 2.017 298 L HA -0.206 4.137 4.340 0.005 0.000 0.208 298 L C 2.582 179.280 176.870 -0.287 0.000 1.073 298 L CA 1.906 56.610 54.840 -0.227 0.000 0.745 298 L CB -1.122 40.761 42.059 -0.294 0.000 0.894 298 L HN 0.285 nan 8.230 nan 0.000 0.432 299 E N 0.261 120.310 120.200 -0.251 0.000 2.209 299 E HA -0.296 4.057 4.350 0.005 0.000 0.196 299 E C 1.857 178.279 176.600 -0.296 0.000 0.993 299 E CA 1.531 57.794 56.400 -0.228 0.000 0.819 299 E CB -0.158 29.438 29.700 -0.175 0.000 0.745 299 E HN 0.469 nan 8.360 nan 0.000 0.477 300 E N 0.055 120.003 120.200 -0.420 0.000 2.102 300 E HA 0.040 4.393 4.350 0.005 0.000 0.190 300 E C -0.203 175.896 176.600 -0.834 0.000 0.971 300 E CA 0.678 56.694 56.400 -0.641 0.000 0.821 300 E CB 0.104 29.323 29.700 -0.801 0.000 0.777 300 E HN 0.317 nan 8.360 nan 0.000 0.460 304 G N 1.031 109.867 108.800 0.061 0.000 2.813 304 G HA2 0.337 4.300 3.960 0.005 0.000 0.209 304 G HA3 0.337 4.300 3.960 0.005 0.000 0.209 304 G C 0.999 175.860 174.900 -0.066 0.000 1.150 304 G CA 0.805 45.991 45.100 0.145 0.000 0.785 304 G HN 0.557 nan 8.290 nan 0.000 0.535 305 A N 0.075 122.605 122.820 -0.483 0.000 2.630 305 A HA 0.354 4.677 4.320 0.005 0.000 0.290 305 A C 0.759 178.132 177.584 -0.352 0.000 1.267 305 A CA -0.469 51.185 52.037 -0.638 0.000 0.950 305 A CB -0.367 17.897 19.000 -1.225 0.000 1.144 305 A HN 0.319 nan 8.150 nan 0.000 0.527 306 N N 0.341 118.899 118.700 -0.236 0.000 2.538 306 N HA 0.236 4.979 4.740 0.005 0.000 0.291 306 N C 0.726 176.205 175.510 -0.052 0.000 1.323 306 N CA 0.071 52.989 53.050 -0.220 0.000 0.934 306 N CB 0.217 38.582 38.487 -0.202 0.000 1.255 306 N HN 0.437 nan 8.380 nan 0.000 0.509 307 G N -0.092 108.732 108.800 0.039 0.000 2.531 307 G HA2 0.072 4.035 3.960 0.005 0.000 0.253 307 G HA3 0.072 4.035 3.960 0.005 0.000 0.253 307 G C -0.267 174.744 174.900 0.186 0.000 1.439 307 G CA -0.377 44.779 45.100 0.093 0.000 1.056 307 G HN 0.320 nan 8.290 nan 0.000 0.555 308 E N -0.703 119.573 120.200 0.126 0.000 2.452 308 E HA 0.017 4.370 4.350 0.005 0.000 0.261 308 E C -0.384 176.272 176.600 0.095 0.000 0.987 308 E CA -0.370 56.093 56.400 0.106 0.000 0.926 308 E CB 0.623 30.354 29.700 0.052 0.000 0.934 308 E HN 0.220 nan 8.360 nan 0.000 0.452 309 L N 4.981 126.227 121.223 0.038 0.000 2.433 309 L HA 0.031 4.374 4.340 0.005 0.000 0.275 309 L C 0.549 177.318 176.870 -0.169 0.000 1.128 309 L CA 0.751 55.468 54.840 -0.205 0.000 0.875 309 L CB 0.470 42.422 42.059 -0.179 0.000 1.171 309 L HN 0.487 nan 8.230 nan 0.000 0.463 310 K N 4.383 124.662 120.400 -0.203 0.000 2.284 310 K HA 0.204 4.526 4.320 0.005 0.000 0.198 310 K C 0.239 176.726 176.600 -0.188 0.000 1.048 310 K CA 0.216 56.421 56.287 -0.138 0.000 0.987 310 K CB 0.365 32.814 32.500 -0.085 0.000 0.800 310 K HN 0.620 nan 8.250 nan 0.000 0.486 311 R N -0.454 119.897 120.500 -0.249 0.000 2.739 311 R HA 0.307 4.650 4.340 0.005 0.000 0.266 311 R C -1.841 174.258 176.300 -0.335 0.000 1.044 311 R CA -0.546 55.395 56.100 -0.266 0.000 0.885 311 R CB 1.413 31.490 30.300 -0.373 0.000 1.260 311 R HN 0.139 nan 8.270 nan 0.000 0.477 312 G N 0.753 109.312 108.800 -0.403 0.000 2.619 312 G HA2 0.805 4.768 3.960 0.005 0.000 0.296 312 G HA3 0.805 4.768 3.960 0.005 0.000 0.296 312 G C -1.714 173.105 174.900 -0.134 0.000 1.334 312 G CA -0.229 44.450 45.100 -0.701 0.000 0.934 312 G HN 0.706 nan 8.290 nan 0.000 0.476 313 A N -0.200 122.653 122.820 0.056 0.000 2.539 313 A HA 0.835 5.157 4.320 0.005 0.000 0.296 313 A C -1.402 176.347 177.584 0.275 0.000 1.073 313 A CA -0.588 51.567 52.037 0.197 0.000 0.700 313 A CB 2.049 21.150 19.000 0.169 0.000 1.296 313 A HN 1.335 nan 8.150 nan 0.000 0.405 314 V N 0.487 120.563 119.914 0.270 0.000 2.531 314 V HA 0.629 4.752 4.120 0.005 0.000 0.301 314 V C -0.123 176.090 176.094 0.199 0.000 1.034 314 V CA -0.434 61.988 62.300 0.204 0.000 0.865 314 V CB 0.890 32.820 31.823 0.178 0.000 0.995 314 V HN 1.401 nan 8.190 nan 0.000 0.424 318 T N 3.217 117.937 114.554 0.276 0.000 2.934 318 T HA 0.450 4.803 4.350 0.005 0.000 0.328 318 T C -0.427 174.379 174.700 0.176 0.000 1.068 318 T CA -0.866 61.347 62.100 0.188 0.000 1.018 318 T CB 0.491 69.440 68.868 0.136 0.000 1.009 318 T HN 0.284 nan 8.240 nan 0.000 0.471 319 K N 2.358 122.885 120.400 0.211 0.000 2.118 319 K HA 0.595 4.918 4.320 0.005 0.000 0.267 319 K C 0.733 177.395 176.600 0.104 0.000 0.991 319 K CA -0.747 55.636 56.287 0.159 0.000 0.916 319 K CB 1.074 33.687 32.500 0.188 0.000 1.041 319 K HN 0.615 nan 8.250 nan 0.000 0.455 320 T N -1.258 113.339 114.554 0.072 0.000 2.936 320 T HA 0.283 4.635 4.350 0.005 0.000 0.282 320 T C 1.454 176.175 174.700 0.035 0.000 1.003 320 T CA -0.909 61.218 62.100 0.046 0.000 1.005 320 T CB 0.654 69.548 68.868 0.045 0.000 1.097 320 T HN 0.423 nan 8.240 nan 0.000 0.532 321 L N 0.618 121.857 121.223 0.026 0.000 2.083 321 L HA -0.037 4.306 4.340 0.005 0.000 0.209 321 L C 1.988 178.854 176.870 -0.007 0.000 1.083 321 L CA 1.661 56.510 54.840 0.015 0.000 0.752 321 L CB -0.526 41.544 42.059 0.017 0.000 0.899 321 L HN 0.824 nan 8.230 nan 0.000 0.433 322 D N -1.769 118.622 120.400 -0.016 0.000 2.369 322 D HA -0.059 4.583 4.640 0.005 0.000 0.211 322 D C 0.491 176.632 176.300 -0.265 0.000 1.077 322 D CA -0.119 53.836 54.000 -0.074 0.000 0.842 322 D CB -0.083 40.737 40.800 0.033 0.000 0.947 322 D HN 0.251 nan 8.370 nan 0.000 0.509 323 E N -0.424 119.693 120.200 -0.138 0.000 2.971 323 E HA -0.206 4.147 4.350 0.005 0.000 0.278 323 E C -0.448 176.119 176.600 -0.056 0.000 1.009 323 E CA 0.647 56.990 56.400 -0.094 0.000 0.862 323 E CB -1.252 28.372 29.700 -0.127 0.000 1.436 323 E HN 0.581 nan 8.360 nan 0.000 0.434 324 H N -0.864 118.325 119.070 0.198 0.000 2.567 324 H HA 0.355 4.914 4.556 0.004 0.000 0.345 324 H C 0.748 176.191 175.328 0.191 0.000 1.169 324 H CA -0.571 55.599 56.048 0.204 0.000 1.227 324 H CB 0.496 30.356 29.762 0.162 0.000 1.607 324 H HN -0.143 nan 8.280 nan 0.000 0.534 325 F N 0.289 120.361 119.950 0.204 0.000 2.426 325 F HA 0.238 4.768 4.527 0.004 0.000 0.309 325 F C 0.919 176.599 175.800 -0.201 0.000 1.246 325 F CA -0.591 57.183 58.000 -0.377 0.000 1.229 325 F CB -0.025 38.371 39.000 -1.007 0.000 1.255 325 F HN 0.228 nan 8.300 nan 0.000 0.558 326 I N 2.162 122.612 120.570 -0.202 0.000 2.439 326 I HA 0.367 4.539 4.170 0.005 0.000 0.283 326 I C -1.014 175.021 176.117 -0.137 0.000 1.023 326 I CA -0.013 61.234 61.300 -0.089 0.000 1.100 326 I CB 1.175 39.116 38.000 -0.099 0.000 1.238 326 I HN 0.291 nan 8.210 nan 0.000 0.445 327 I N 5.618 126.182 120.570 -0.010 0.000 2.531 327 I HA 0.483 4.656 4.170 0.005 0.000 0.283 327 I C -1.177 174.971 176.117 0.051 0.000 1.083 327 I CA -0.202 61.100 61.300 0.004 0.000 1.071 327 I CB 1.612 39.600 38.000 -0.020 0.000 1.210 327 I HN 0.488 nan 8.210 nan 0.000 0.450 328 D N 4.634 125.050 120.400 0.026 0.000 2.769 328 D HA 0.444 5.087 4.640 0.005 0.000 0.309 328 D C -1.329 174.987 176.300 0.026 0.000 1.315 328 D CA -0.393 53.624 54.000 0.028 0.000 0.780 328 D CB 1.804 42.617 40.800 0.021 0.000 1.312 328 D HN 0.205 nan 8.370 nan 0.000 0.437 329 L N 1.384 122.627 121.223 0.034 0.000 2.418 329 L HA 0.259 4.601 4.340 0.005 0.000 0.265 329 L C 0.770 177.689 176.870 0.082 0.000 1.143 329 L CA -0.694 54.181 54.840 0.059 0.000 0.809 329 L CB 0.702 42.795 42.059 0.057 0.000 1.124 329 L HN 0.441 nan 8.230 nan 0.000 0.456 330 H N 4.825 123.905 119.070 0.016 0.000 2.964 330 H HA 0.032 4.591 4.556 0.005 0.000 0.328 330 H C -1.732 173.591 175.328 -0.008 0.000 1.030 330 H CA -1.614 54.445 56.048 0.019 0.000 1.445 330 H CB 1.359 31.167 29.762 0.077 0.000 1.449 330 H HN 0.336 nan 8.280 nan 0.000 0.581 331 P HA -0.144 nan 4.420 nan 0.000 0.220 331 P C 0.247 177.602 177.300 0.091 0.000 1.144 331 P CA 1.374 64.519 63.100 0.075 0.000 0.800 331 P CB 0.389 32.078 31.700 -0.018 0.000 0.772 332 E N -2.005 118.311 120.200 0.193 0.000 2.489 332 E HA 0.060 4.413 4.350 0.005 0.000 0.204 332 E C 0.090 176.280 176.600 -0.683 0.000 1.006 332 E CA 0.027 56.246 56.400 -0.301 0.000 0.936 332 E CB 0.194 29.601 29.700 -0.487 0.000 1.002 332 E HN 0.462 nan 8.360 nan 0.000 0.488 333 H N 0.059 119.100 119.070 -0.048 0.000 3.172 333 H HA 0.102 4.661 4.556 0.005 0.000 0.322 333 H C 0.483 175.803 175.328 -0.013 0.000 1.003 333 H CA -0.373 55.613 56.048 -0.103 0.000 1.466 333 H CB 1.648 31.247 29.762 -0.272 0.000 1.673 333 H HN 0.019 nan 8.280 nan 0.000 0.512 334 S N 1.705 117.457 115.700 0.087 0.000 2.515 334 S HA -0.155 4.317 4.470 0.005 0.000 0.231 334 S C 1.100 175.737 174.600 0.063 0.000 0.987 334 S CA 0.691 58.931 58.200 0.066 0.000 0.936 334 S CB -0.145 63.080 63.200 0.041 0.000 0.766 334 S HN 0.613 nan 8.310 nan 0.000 0.528 335 N N 0.950 119.691 118.700 0.069 0.000 2.268 335 N HA 0.140 4.883 4.740 0.005 0.000 0.204 335 N C -0.488 175.039 175.510 0.029 0.000 1.124 335 N CA -0.218 52.857 53.050 0.042 0.000 0.838 335 N CB 0.171 38.678 38.487 0.033 0.000 0.994 335 N HN 0.323 nan 8.380 nan 0.000 0.489 336 V N 0.703 120.648 119.914 0.051 0.000 2.531 336 V HA 0.408 4.530 4.120 0.005 0.000 0.301 336 V C -0.531 175.603 176.094 0.066 0.000 1.034 336 V CA -0.943 61.380 62.300 0.038 0.000 0.865 336 V CB 2.137 33.977 31.823 0.029 0.000 0.995 336 V HN -0.088 nan 8.190 nan 0.000 0.424 337 V N 5.671 125.604 119.914 0.031 0.000 2.459 337 V HA 0.547 4.670 4.120 0.005 0.000 0.295 337 V C -0.319 175.785 176.094 0.016 0.000 1.029 337 V CA -0.578 61.738 62.300 0.027 0.000 0.874 337 V CB 1.873 33.702 31.823 0.010 0.000 0.985 337 V HN 0.584 nan 8.190 nan 0.000 0.438 338 I N 3.648 124.228 120.570 0.016 0.000 2.404 338 I HA 0.742 4.914 4.170 0.005 0.000 0.293 338 I C 0.234 176.361 176.117 0.017 0.000 0.992 338 I CA -0.519 60.783 61.300 0.003 0.000 1.149 338 I CB 1.613 39.598 38.000 -0.025 0.000 1.315 338 I HN 0.724 nan 8.210 nan 0.000 0.446 339 A N 5.158 128.009 122.820 0.053 0.000 2.375 339 A HA 0.907 5.230 4.320 0.005 0.000 0.291 339 A C -0.476 177.217 177.584 0.181 0.000 1.160 339 A CA -0.294 51.827 52.037 0.140 0.000 0.747 339 A CB 1.272 20.392 19.000 0.201 0.000 1.170 339 A HN 0.946 nan 8.150 nan 0.000 0.458 340 A N 0.900 123.666 122.820 -0.091 0.000 2.557 340 A HA 0.831 5.154 4.320 0.005 0.000 0.292 340 A C 0.697 178.000 177.584 -0.469 0.000 1.139 340 A CA 0.007 51.976 52.037 -0.113 0.000 0.665 340 A CB 0.095 19.082 19.000 -0.022 0.000 1.285 340 A HN 2.592 nan 8.150 nan 0.000 0.433 341 G N -1.168 107.521 108.800 -0.184 0.000 2.323 341 G HA2 -0.222 3.741 3.960 0.005 0.000 0.292 341 G HA3 -0.222 3.741 3.960 0.005 0.000 0.292 341 G C 0.230 175.000 174.900 -0.216 0.000 1.040 341 G CA 0.791 45.809 45.100 -0.137 0.000 0.942 341 G HN 1.024 nan 8.290 nan 0.000 0.506 342 F N 0.939 120.856 119.950 -0.055 0.000 2.722 342 F HA 0.115 4.645 4.527 0.004 0.000 0.298 342 F C 2.026 177.824 175.800 -0.003 0.000 1.175 342 F CA 0.987 58.842 58.000 -0.242 0.000 1.462 342 F CB 0.039 38.728 39.000 -0.519 0.000 1.111 342 F HN 0.358 nan 8.300 nan 0.000 0.592 343 S N 0.274 116.068 115.700 0.158 0.000 3.486 343 S HA -0.193 4.280 4.470 0.005 0.000 0.371 343 S C 1.538 176.156 174.600 0.029 0.000 1.001 343 S CA 0.602 58.894 58.200 0.153 0.000 1.164 343 S CB -1.918 61.421 63.200 0.232 0.000 0.911 343 S HN 1.054 nan 8.310 nan 0.000 0.472 344 G N 0.673 109.340 108.800 -0.222 0.000 2.162 344 G HA2 -0.319 3.643 3.960 0.005 0.000 0.260 344 G HA3 -0.319 3.643 3.960 0.005 0.000 0.260 344 G C -0.109 174.667 174.900 -0.206 0.000 0.976 344 G CA 1.016 45.581 45.100 -0.892 0.000 0.655 344 G HN 1.702 nan 8.290 nan 0.000 0.533 345 H N -4.179 114.915 119.070 0.040 0.000 3.038 345 H HA 0.528 5.087 4.556 0.005 0.000 0.238 345 H C 1.378 177.015 175.328 0.514 0.000 1.246 345 H CA 0.404 56.592 56.048 0.233 0.000 0.966 345 H CB 0.187 30.116 29.762 0.279 0.000 2.394 345 H HN 0.339 nan 8.280 nan 0.000 0.633 346 G N -0.292 108.596 108.800 0.148 0.000 2.833 346 G HA2 -0.086 3.876 3.960 0.005 0.000 0.210 346 G HA3 -0.086 3.876 3.960 0.005 0.000 0.210 346 G C 0.931 175.824 174.900 -0.012 0.000 1.139 346 G CA -0.054 45.042 45.100 -0.007 0.000 0.771 346 G HN 0.357 nan 8.290 nan 0.000 0.535 347 F N 2.946 122.869 119.950 -0.045 0.000 2.120 347 F HA -0.152 4.377 4.527 0.004 0.000 0.300 347 F C 2.853 178.686 175.800 0.056 0.000 1.095 347 F CA 2.127 60.107 58.000 -0.034 0.000 1.249 347 F CB 0.139 39.109 39.000 -0.049 0.000 0.995 347 F HN 0.224 nan 8.300 nan 0.000 0.480 348 K N -0.904 119.527 120.400 0.052 0.000 2.211 348 K HA -0.219 4.103 4.320 0.005 0.000 0.204 348 K C 1.459 178.024 176.600 -0.058 0.000 1.047 348 K CA 1.961 58.232 56.287 -0.028 0.000 0.935 348 K CB -0.989 31.357 32.500 -0.257 0.000 0.728 348 K HN 0.328 nan 8.250 nan 0.000 0.452 349 F N 2.046 122.031 119.950 0.058 0.000 2.727 349 F HA 0.103 4.633 4.527 0.005 0.000 0.302 349 F C 2.350 178.020 175.800 -0.217 0.000 1.097 349 F CA 0.302 58.286 58.000 -0.028 0.000 1.330 349 F CB 0.195 39.233 39.000 0.063 0.000 1.084 349 F HN 0.115 nan 8.300 nan 0.000 0.578 350 S N -0.067 115.525 115.700 -0.180 0.000 2.387 350 S HA -0.263 4.210 4.470 0.005 0.000 0.230 350 S C 2.266 176.664 174.600 -0.338 0.000 1.035 350 S CA 1.556 59.545 58.200 -0.352 0.000 1.014 350 S CB -1.136 61.712 63.200 -0.587 0.000 0.836 350 S HN 0.444 nan 8.310 nan 0.000 0.466 351 S N 2.248 117.628 115.700 -0.534 0.000 2.356 351 S HA 0.046 4.519 4.470 0.005 0.000 0.223 351 S C 2.172 176.519 174.600 -0.422 0.000 1.032 351 S CA 0.976 58.756 58.200 -0.699 0.000 1.005 351 S CB -1.679 60.605 63.200 -1.526 0.000 0.867 351 S HN 0.679 nan 8.310 nan 0.000 0.449 352 G N 1.297 109.897 108.800 -0.334 0.000 2.422 352 G HA2 -0.104 3.859 3.960 0.005 0.000 0.218 352 G HA3 -0.104 3.859 3.960 0.005 0.000 0.218 352 G C 1.443 176.204 174.900 -0.230 0.000 1.146 352 G CA 0.978 45.964 45.100 -0.191 0.000 0.769 352 G HN 0.484 nan 8.290 nan 0.000 0.547 353 V N 1.512 121.303 119.914 -0.205 0.000 2.515 353 V HA -0.039 4.083 4.120 0.005 0.000 0.250 353 V C 3.099 179.060 176.094 -0.221 0.000 1.058 353 V CA 1.745 63.917 62.300 -0.213 0.000 1.064 353 V CB -0.861 30.828 31.823 -0.223 0.000 0.675 353 V HN 0.433 nan 8.190 nan 0.000 0.461 354 G N -0.410 108.240 108.800 -0.250 0.000 2.418 354 G HA2 -0.306 3.657 3.960 0.005 0.000 0.217 354 G HA3 -0.306 3.657 3.960 0.005 0.000 0.217 354 G C 1.519 176.307 174.900 -0.186 0.000 1.158 354 G CA 1.010 45.967 45.100 -0.238 0.000 0.771 354 G HN 0.588 nan 8.290 nan 0.000 0.545 355 E N -0.113 119.978 120.200 -0.182 0.000 2.072 355 E HA -0.093 4.259 4.350 0.005 0.000 0.191 355 E C 2.619 179.137 176.600 -0.137 0.000 0.985 355 E CA 1.052 57.376 56.400 -0.126 0.000 0.801 355 E CB -0.093 29.561 29.700 -0.078 0.000 0.750 355 E HN 0.233 nan 8.360 nan 0.000 0.452 356 V N 1.419 121.187 119.914 -0.243 0.000 2.295 356 V HA -0.269 3.854 4.120 0.005 0.000 0.246 356 V C 2.465 178.498 176.094 -0.101 0.000 1.049 356 V CA 1.554 63.725 62.300 -0.214 0.000 1.024 356 V CB -0.456 31.200 31.823 -0.279 0.000 0.648 356 V HN 0.364 nan 8.190 nan 0.000 0.447 357 L N -0.255 120.906 121.223 -0.103 0.000 2.083 357 L HA -0.174 4.169 4.340 0.005 0.000 0.209 357 L C 2.701 179.536 176.870 -0.057 0.000 1.083 357 L CA 1.761 56.561 54.840 -0.068 0.000 0.752 357 L CB -0.688 41.325 42.059 -0.077 0.000 0.899 357 L HN 0.378 nan 8.230 nan 0.000 0.433 358 S N -0.456 115.201 115.700 -0.072 0.000 2.356 358 S HA -0.227 4.246 4.470 0.005 0.000 0.223 358 S C 1.973 176.552 174.600 -0.035 0.000 1.032 358 S CA 1.435 59.599 58.200 -0.060 0.000 1.005 358 S CB -0.036 63.119 63.200 -0.076 0.000 0.867 358 S HN 0.452 nan 8.310 nan 0.000 0.449 359 Q N 0.279 120.064 119.800 -0.024 0.000 2.084 359 Q HA -0.020 4.323 4.340 0.005 0.000 0.202 359 Q C 2.328 178.329 176.000 0.002 0.000 0.978 359 Q CA 1.451 57.253 55.803 -0.001 0.000 0.844 359 Q CB -0.308 28.447 28.738 0.027 0.000 0.898 359 Q HN 0.501 nan 8.270 nan 0.000 0.426 360 L N 0.129 121.351 121.223 -0.002 0.000 2.046 360 L HA -0.195 4.148 4.340 0.005 0.000 0.208 360 L C 2.491 179.364 176.870 0.005 0.000 1.077 360 L CA 1.033 55.876 54.840 0.005 0.000 0.747 360 L CB -0.574 41.488 42.059 0.005 0.000 0.896 360 L HN 0.235 nan 8.230 nan 0.000 0.432 361 A N -0.170 122.648 122.820 -0.003 0.000 1.930 361 A HA -0.095 4.228 4.320 0.005 0.000 0.217 361 A C 2.187 179.773 177.584 0.003 0.000 1.175 361 A CA 1.222 53.259 52.037 -0.001 0.000 0.627 361 A CB -0.444 18.549 19.000 -0.012 0.000 0.815 361 A HN 0.374 nan 8.150 nan 0.000 0.443 362 L N -0.898 120.324 121.223 -0.001 0.000 2.209 362 L HA -0.015 4.328 4.340 0.005 0.000 0.207 362 L C 2.402 179.276 176.870 0.007 0.000 1.094 362 L CA 1.634 56.475 54.840 0.002 0.000 0.790 362 L CB -0.180 41.876 42.059 -0.006 0.000 0.932 362 L HN 0.614 nan 8.230 nan 0.000 0.447 363 T N -5.594 108.964 114.554 0.008 0.000 3.004 363 T HA 0.285 4.638 4.350 0.005 0.000 0.266 363 T C 1.376 176.084 174.700 0.013 0.000 0.986 363 T CA 0.470 62.576 62.100 0.010 0.000 0.902 363 T CB 1.026 69.900 68.868 0.009 0.000 1.118 363 T HN 0.321 nan 8.240 nan 0.000 0.522 364 G N 1.467 110.276 108.800 0.015 0.000 2.184 364 G HA2 -0.242 3.720 3.960 0.005 0.000 0.264 364 G HA3 -0.242 3.720 3.960 0.005 0.000 0.264 364 G C -0.074 174.837 174.900 0.018 0.000 0.975 364 G CA 0.666 45.777 45.100 0.018 0.000 0.642 364 G HN 0.756 nan 8.290 nan 0.000 0.536 365 K N -1.346 119.065 120.400 0.018 0.000 2.469 365 K HA 0.763 5.086 4.320 0.005 0.000 0.268 365 K C -0.924 175.695 176.600 0.032 0.000 1.027 365 K CA -0.323 55.977 56.287 0.022 0.000 0.893 365 K CB 2.196 34.706 32.500 0.016 0.000 1.460 365 K HN 0.144 nan 8.250 nan 0.000 0.449 366 T N -0.261 114.321 114.554 0.046 0.000 2.916 366 T HA 0.121 4.474 4.350 0.005 0.000 0.305 366 T C 0.040 174.795 174.700 0.090 0.000 1.119 366 T CA -0.581 61.570 62.100 0.086 0.000 1.008 366 T CB 1.394 70.324 68.868 0.104 0.000 1.129 366 T HN 0.736 nan 8.240 nan 0.000 0.480 367 E N 1.394 121.656 120.200 0.104 0.000 2.358 367 E HA -0.022 4.331 4.350 0.005 0.000 0.195 367 E C -0.204 176.376 176.600 -0.033 0.000 1.010 367 E CA 0.557 56.959 56.400 0.002 0.000 0.856 367 E CB -0.238 29.424 29.700 -0.065 0.000 0.795 367 E HN 0.637 nan 8.360 nan 0.000 0.504 368 H N 1.162 120.229 119.070 -0.006 0.000 2.629 368 H HA 0.151 4.710 4.556 0.005 0.000 0.357 368 H C -0.466 174.854 175.328 -0.014 0.000 1.121 368 H CA -0.255 55.791 56.048 -0.004 0.000 1.406 368 H CB 0.662 30.433 29.762 0.014 0.000 1.456 368 H HN 0.009 nan 8.280 nan 0.000 0.579 369 D N 2.590 123.034 120.400 0.074 0.000 2.339 369 D HA 0.046 4.688 4.640 0.005 0.000 0.241 369 D C 0.385 176.668 176.300 -0.028 0.000 1.183 369 D CA -0.332 53.663 54.000 -0.007 0.000 0.859 369 D CB 0.183 40.948 40.800 -0.058 0.000 1.067 369 D HN 0.652 nan 8.370 nan 0.000 0.484 370 I N 1.026 121.584 120.570 -0.020 0.000 3.833 370 I HA 0.146 4.319 4.170 0.005 0.000 0.328 370 I C 1.358 177.395 176.117 -0.133 0.000 1.554 370 I CA -0.495 60.799 61.300 -0.010 0.000 1.116 370 I CB 0.233 38.337 38.000 0.175 0.000 1.182 370 I HN 0.146 nan 8.210 nan 0.000 0.459 371 S N 2.696 118.282 115.700 -0.189 0.000 2.383 371 S HA -0.224 4.249 4.470 0.005 0.000 0.229 371 S C 1.966 176.391 174.600 -0.292 0.000 1.030 371 S CA 1.489 59.577 58.200 -0.185 0.000 1.002 371 S CB -0.876 62.230 63.200 -0.156 0.000 0.829 371 S HN 0.779 nan 8.310 nan 0.000 0.467 372 I N -2.640 117.600 120.570 -0.550 0.000 2.850 372 I HA 0.073 4.246 4.170 0.005 0.000 0.266 372 I C 0.916 176.671 176.117 -0.604 0.000 1.257 372 I CA 1.064 61.952 61.300 -0.687 0.000 1.465 372 I CB -0.623 36.759 38.000 -1.030 0.000 1.091 372 I HN 0.097 nan 8.210 nan 0.000 0.467 373 F N 1.250 121.089 119.950 -0.185 0.000 2.641 373 F HA 0.332 4.862 4.527 0.004 0.000 0.302 373 F C 1.446 177.200 175.800 -0.077 0.000 1.098 373 F CA -0.948 56.980 58.000 -0.121 0.000 1.318 373 F CB -0.790 38.150 39.000 -0.099 0.000 1.035 373 F HN -0.065 nan 8.300 nan 0.000 0.551 374 S N 1.227 116.948 115.700 0.035 0.000 2.546 374 S HA 0.001 4.474 4.470 0.005 0.000 0.290 374 S C 1.539 176.148 174.600 0.016 0.000 1.290 374 S CA -0.284 57.925 58.200 0.015 0.000 1.069 374 S CB 0.255 63.440 63.200 -0.026 0.000 0.846 374 S HN 0.452 nan 8.310 nan 0.000 0.495 375 I N 4.291 124.863 120.570 0.003 0.000 3.001 375 I HA -0.056 4.117 4.170 0.005 0.000 0.268 375 I C 1.086 177.188 176.117 -0.025 0.000 1.267 375 I CA 0.995 62.284 61.300 -0.019 0.000 1.472 375 I CB -0.117 37.855 38.000 -0.047 0.000 1.089 375 I HN 0.723 nan 8.210 nan 0.000 0.468 376 N N 0.505 119.192 118.700 -0.020 0.000 2.280 376 N HA 0.042 4.784 4.740 0.005 0.000 0.192 376 N C -0.042 175.458 175.510 -0.017 0.000 1.109 376 N CA -0.342 52.695 53.050 -0.021 0.000 0.855 376 N CB 0.183 38.658 38.487 -0.021 0.000 0.974 376 N HN 0.313 nan 8.380 nan 0.000 0.482 377 R N 1.483 121.975 120.500 -0.013 0.000 2.590 377 R HA 0.134 4.477 4.340 0.005 0.000 0.274 377 R C -1.764 174.533 176.300 -0.004 0.000 1.061 377 R CA -0.990 55.103 56.100 -0.012 0.000 1.081 377 R CB -0.036 30.257 30.300 -0.011 0.000 0.984 377 R HN -0.043 nan 8.270 nan 0.000 0.448 378 P HA -0.206 nan 4.420 nan 0.000 0.217 378 P C 1.050 178.354 177.300 0.008 0.000 1.150 378 P CA 1.746 64.846 63.100 0.000 0.000 0.832 378 P CB -0.015 31.683 31.700 -0.002 0.000 0.787 379 A N -0.544 122.285 122.820 0.016 0.000 2.125 379 A HA -0.119 4.204 4.320 0.005 0.000 0.219 379 A C 2.154 179.754 177.584 0.027 0.000 1.156 379 A CA 0.970 53.022 52.037 0.026 0.000 0.671 379 A CB -1.411 17.616 19.000 0.045 0.000 0.794 379 A HN 0.155 nan 8.150 nan 0.000 0.459 380 L N -1.556 119.681 121.223 0.024 0.000 2.156 380 L HA 0.069 4.412 4.340 0.005 0.000 0.208 380 L C 0.582 177.458 176.870 0.011 0.000 1.095 380 L CA 1.617 56.470 54.840 0.022 0.000 0.770 380 L CB -0.286 41.783 42.059 0.018 0.000 0.914 380 L HN 0.369 nan 8.230 nan 0.000 0.439 381 K N 0.603 121.007 120.400 0.006 0.000 3.167 381 K HA -0.195 4.128 4.320 0.005 0.000 0.272 381 K C 0.115 176.712 176.600 -0.004 0.000 1.137 381 K CA 0.849 57.138 56.287 0.002 0.000 0.800 381 K CB -1.720 30.783 32.500 0.005 0.000 1.253 381 K HN 0.487 nan 8.250 nan 0.000 0.497 382 E N 1.156 121.350 120.200 -0.010 0.000 2.373 382 E HA 0.481 4.833 4.350 0.005 0.000 0.263 382 E C -0.165 176.423 176.600 -0.020 0.000 1.073 382 E CA 0.525 56.913 56.400 -0.020 0.000 0.894 382 E CB 1.060 30.740 29.700 -0.033 0.000 1.008 382 E HN 0.334 nan 8.360 nan 0.000 0.420 383 S N 2.142 117.828 115.700 -0.022 0.000 2.611 383 S HA 0.504 4.977 4.470 0.005 0.000 0.268 383 S C -1.388 173.204 174.600 -0.013 0.000 1.156 383 S CA -0.979 57.212 58.200 -0.015 0.000 0.817 383 S CB 0.625 63.822 63.200 -0.005 0.000 1.122 383 S HN 0.245 nan 8.310 nan 0.000 0.466 384 L N 1.731 122.954 121.223 -0.000 0.000 2.334 384 L HA 0.652 4.995 4.340 0.005 0.000 0.275 384 L C 0.614 177.499 176.870 0.026 0.000 1.036 384 L CA -0.203 54.648 54.840 0.018 0.000 0.807 384 L CB 1.084 43.160 42.059 0.030 0.000 1.231 384 L HN 0.813 nan 8.230 nan 0.000 0.438 385 Q N 0.000 119.823 119.800 0.039 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481