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 3hhw_1_K DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 V N 3.904 123.818 119.914 -0.000 0.000 2.334 3 V HA 0.477 4.596 4.120 -0.002 0.000 0.281 3 V C -0.416 175.678 176.094 0.000 0.000 1.016 3 V CA -0.256 62.044 62.300 -0.000 0.000 0.832 3 V CB 1.070 32.893 31.823 -0.000 0.000 0.999 3 V HN 0.357 nan 8.190 nan 0.000 0.439 4 T N 5.096 119.650 114.554 0.000 0.000 2.761 4 T HA 0.446 4.795 4.350 -0.002 0.000 0.296 4 T C -0.025 174.675 174.700 0.001 0.000 0.934 4 T CA -0.155 61.945 62.100 0.000 0.000 1.091 4 T CB 1.084 69.953 68.868 0.000 0.000 0.896 4 T HN 0.365 nan 8.240 nan 0.000 0.515 5 V N 5.414 125.329 119.914 0.001 0.000 2.459 5 V HA 0.543 4.662 4.120 -0.002 0.000 0.295 5 V C 0.048 176.143 176.094 0.001 0.000 1.029 5 V CA -0.963 61.338 62.300 0.001 0.000 0.874 5 V CB 1.353 33.177 31.823 0.001 0.000 0.985 5 V HN 0.862 nan 8.190 nan 0.000 0.438 6 K N 3.373 123.774 120.400 0.001 0.000 2.375 6 K HA 0.746 5.065 4.320 -0.002 0.000 0.249 6 K C -0.741 175.860 176.600 0.001 0.000 0.942 6 K CA -1.084 55.204 56.287 0.001 0.000 0.806 6 K CB 2.563 35.063 32.500 0.001 0.000 1.227 6 K HN 0.464 nan 8.250 nan 0.000 0.430 7 R N 2.409 122.909 120.500 0.001 0.000 2.267 7 R HA 0.177 4.516 4.340 -0.002 0.000 0.319 7 R C 0.740 177.041 176.300 0.001 0.000 1.067 7 R CA -0.114 55.986 56.100 0.001 0.000 0.936 7 R CB 0.234 30.535 30.300 0.001 0.000 1.006 7 R HN 0.830 nan 8.270 nan 0.000 0.452 8 I N 4.259 124.830 120.570 0.001 0.000 2.163 8 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 8 I C 1.980 178.098 176.117 0.001 0.000 1.085 8 I CA 1.424 62.724 61.300 0.001 0.000 1.347 8 I CB -0.159 37.842 38.000 0.002 0.000 1.044 8 I HN 0.718 nan 8.210 nan 0.000 0.408 9 I N 0.080 120.651 120.570 0.001 0.000 3.001 9 I HA -0.243 3.925 4.170 -0.002 0.000 0.268 9 I C 1.087 177.205 176.117 0.001 0.000 1.267 9 I CA 1.513 62.814 61.300 0.001 0.000 1.472 9 I CB -0.059 37.941 38.000 0.001 0.000 1.089 9 I HN 0.217 nan 8.210 nan 0.000 0.468 10 D N -0.532 119.869 120.400 0.001 0.000 2.473 10 D HA 0.098 4.736 4.640 -0.002 0.000 0.242 10 D C 0.545 176.845 176.300 0.001 0.000 1.106 10 D CA 0.146 54.147 54.000 0.001 0.000 0.854 10 D CB 0.295 41.096 40.800 0.001 0.000 1.192 10 D HN 0.051 nan 8.370 nan 0.000 0.503 11 N N -0.050 118.651 118.700 0.001 0.000 2.778 11 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 11 N C -0.604 174.906 175.510 0.001 0.000 1.069 11 N CA 1.399 54.449 53.050 0.001 0.000 0.831 11 N CB -1.652 36.835 38.487 0.001 0.000 1.142 11 N HN 0.305 nan 8.380 nan 0.000 0.573 12 T N -2.701 111.853 114.554 0.001 0.000 2.918 12 T HA 0.418 4.767 4.350 -0.002 0.000 0.302 12 T C 0.726 175.426 174.700 0.001 0.000 1.045 12 T CA -0.687 61.413 62.100 0.001 0.000 1.114 12 T CB 1.885 70.753 68.868 0.001 0.000 0.965 12 T HN 0.074 nan 8.240 nan 0.000 0.540 13 V N 3.169 123.084 119.914 0.001 0.000 2.953 13 V HA 0.654 4.772 4.120 -0.002 0.000 0.304 13 V C -0.028 176.066 176.094 0.001 0.000 1.073 13 V CA -0.795 61.505 62.300 0.001 0.000 1.064 13 V CB 1.173 32.996 31.823 0.001 0.000 1.047 13 V HN 0.949 nan 8.190 nan 0.000 0.478 14 I N 4.189 124.760 120.570 0.001 0.000 2.656 14 I HA 0.520 4.689 4.170 -0.002 0.000 0.292 14 I C -1.336 174.782 176.117 0.001 0.000 1.144 14 I CA -0.566 60.735 61.300 0.001 0.000 1.038 14 I CB 2.245 40.246 38.000 0.001 0.000 1.244 14 I HN 0.351 nan 8.210 nan 0.000 0.420 15 V N 7.909 127.824 119.914 0.001 0.000 2.275 15 V HA 0.393 4.511 4.120 -0.002 0.000 0.272 15 V C -2.174 173.921 176.094 0.001 0.000 1.028 15 V CA -1.355 60.946 62.300 0.001 0.000 0.810 15 V CB 0.655 32.479 31.823 0.001 0.000 1.043 15 V HN 0.626 nan 8.190 nan 0.000 0.453 16 P HA 0.318 nan 4.420 nan 0.000 0.265 16 P C -0.460 176.840 177.300 0.000 0.000 1.222 16 P CA 0.118 63.218 63.100 0.001 0.000 0.767 16 P CB 0.412 32.113 31.700 0.001 0.000 0.801 17 K N 2.302 122.702 120.400 0.001 0.000 2.375 17 K HA 0.658 4.976 4.320 -0.002 0.000 0.249 17 K C -1.115 175.485 176.600 0.000 0.000 0.942 17 K CA -0.935 55.352 56.287 0.000 0.000 0.806 17 K CB 1.790 34.290 32.500 0.001 0.000 1.227 17 K HN 0.155 nan 8.250 nan 0.000 0.430 18 L N 2.272 123.495 121.223 0.000 0.000 2.370 18 L HA 0.397 4.736 4.340 -0.002 0.000 0.266 18 L C -1.796 175.074 176.870 0.001 0.000 1.002 18 L CA -1.986 52.854 54.840 0.000 0.000 0.818 18 L CB 1.369 43.427 42.059 -0.001 0.000 1.325 18 L HN 0.478 nan 8.230 nan 0.000 0.418 19 P HA -0.111 nan 4.420 nan 0.000 0.218 19 P C 0.190 177.491 177.300 0.002 0.000 1.146 19 P CA 1.184 64.284 63.100 0.001 0.000 0.820 19 P CB 0.003 31.703 31.700 0.002 0.000 0.778 20 A N -0.377 122.444 122.820 0.001 0.000 2.261 20 A HA -0.227 4.092 4.320 -0.002 0.000 0.282 20 A C 0.317 177.903 177.584 0.002 0.000 1.403 20 A CA 0.399 52.437 52.037 0.001 0.000 0.753 20 A CB -2.392 16.609 19.000 0.001 0.000 1.125 20 A HN 0.326 nan 8.150 nan 0.000 0.358 21 N N 1.003 119.705 118.700 0.003 0.000 2.455 21 N HA 0.519 5.258 4.740 -0.002 0.000 0.280 21 N C -0.378 175.136 175.510 0.006 0.000 1.055 21 N CA 0.174 53.227 53.050 0.005 0.000 0.961 21 N CB 0.960 39.450 38.487 0.006 0.000 1.121 21 N HN 0.660 nan 8.380 nan 0.000 0.476 22 E N 0.218 120.422 120.200 0.008 0.000 2.466 22 E HA 0.180 4.529 4.350 -0.002 0.000 0.308 22 E C -1.696 174.911 176.600 0.012 0.000 0.933 22 E CA -0.902 55.504 56.400 0.010 0.000 0.800 22 E CB 0.167 29.872 29.700 0.007 0.000 1.434 22 E HN 0.373 nan 8.360 nan 0.000 0.389 23 D N 2.857 123.266 120.400 0.016 0.000 2.277 23 D HA 0.363 5.002 4.640 -0.002 0.000 0.249 23 D C -1.834 174.473 176.300 0.012 0.000 1.134 23 D CA -1.636 52.374 54.000 0.017 0.000 0.863 23 D CB 0.692 41.508 40.800 0.027 0.000 1.143 23 D HN 0.192 nan 8.370 nan 0.000 0.458 24 P HA 0.267 nan 4.420 nan 0.000 0.279 24 P C -0.209 177.060 177.300 -0.051 0.000 1.276 24 P CA -0.841 62.252 63.100 -0.012 0.000 0.801 24 P CB 0.548 32.250 31.700 0.002 0.000 1.127 25 V N -3.017 116.832 119.914 -0.108 0.000 2.863 25 V HA 0.493 4.612 4.120 -0.002 0.000 0.307 25 V C -0.118 175.812 176.094 -0.274 0.000 1.061 25 V CA -0.607 61.540 62.300 -0.255 0.000 1.024 25 V CB 0.658 32.219 31.823 -0.437 0.000 1.049 25 V HN 0.424 nan 8.190 nan 0.000 0.471 26 E N 1.609 121.596 120.200 -0.354 0.000 2.145 26 E HA 0.436 4.784 4.350 -0.002 0.000 0.262 26 E C -1.626 174.791 176.600 -0.305 0.000 0.883 26 E CA -0.399 55.861 56.400 -0.233 0.000 0.748 26 E CB 1.489 31.098 29.700 -0.152 0.000 1.140 26 E HN 0.740 nan 8.360 nan 0.000 0.417 27 Y N 2.658 122.898 120.300 -0.101 0.000 2.336 27 Y HA 0.097 4.646 4.550 -0.002 0.000 0.331 27 Y C -1.313 174.552 175.900 -0.058 0.000 1.211 27 Y CA -1.942 56.122 58.100 -0.061 0.000 1.346 27 Y CB 0.389 38.846 38.460 -0.006 0.000 1.271 27 Y HN 0.518 nan 8.280 nan 0.000 0.538 28 P HA -0.169 nan 4.420 nan 0.000 0.220 28 P C 0.994 178.112 177.300 -0.303 0.000 1.148 28 P CA 1.873 64.910 63.100 -0.106 0.000 0.803 28 P CB 0.165 31.855 31.700 -0.016 0.000 0.782 29 A N 0.251 122.992 122.820 -0.130 0.000 1.930 29 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 29 A C 1.793 179.406 177.584 0.048 0.000 1.175 29 A CA 1.706 53.727 52.037 -0.028 0.000 0.627 29 A CB -1.304 17.852 19.000 0.260 0.000 0.815 29 A HN 0.078 nan 8.150 nan 0.000 0.443 30 D N -1.867 118.563 120.400 0.051 0.000 2.350 30 D HA -0.104 4.535 4.640 -0.002 0.000 0.216 30 D C 1.329 177.609 176.300 -0.032 0.000 0.968 30 D CA 0.850 54.869 54.000 0.031 0.000 0.894 30 D CB -0.280 40.559 40.800 0.065 0.000 0.909 30 D HN 0.690 nan 8.370 nan 0.000 0.520 31 Y N 0.211 120.356 120.300 -0.259 0.000 2.206 31 Y HA -0.100 4.449 4.550 -0.002 0.000 0.292 31 Y C 1.340 176.984 175.900 -0.427 0.000 1.123 31 Y CA 1.151 58.993 58.100 -0.430 0.000 1.142 31 Y CB -0.271 37.757 38.460 -0.720 0.000 1.006 31 Y HN -0.206 nan 8.280 nan 0.000 0.518 32 F N 0.394 120.310 119.950 -0.057 0.000 2.754 32 F HA 0.140 4.666 4.527 -0.002 0.000 0.303 32 F C 2.008 177.756 175.800 -0.086 0.000 1.196 32 F CA 0.297 58.243 58.000 -0.090 0.000 1.416 32 F CB -0.367 38.644 39.000 0.018 0.000 1.092 32 F HN -0.017 nan 8.300 nan 0.000 0.541 33 R N 0.601 121.097 120.500 -0.007 0.000 2.140 33 R HA 0.058 4.396 4.340 -0.002 0.000 0.213 33 R C 1.796 178.054 176.300 -0.069 0.000 1.059 33 R CA 1.248 57.341 56.100 -0.012 0.000 1.000 33 R CB 0.034 30.325 30.300 -0.016 0.000 0.910 33 R HN 0.117 nan 8.270 nan 0.000 0.455 34 K N -1.442 118.856 120.400 -0.169 0.000 2.402 34 K HA 0.257 4.576 4.320 -0.002 0.000 0.203 34 K C -0.775 175.681 176.600 -0.240 0.000 1.077 34 K CA -0.049 56.128 56.287 -0.182 0.000 1.051 34 K CB 0.905 33.293 32.500 -0.188 0.000 0.907 34 K HN 0.040 nan 8.250 nan 0.000 0.554 35 S N -0.359 115.134 115.700 -0.344 0.000 2.546 35 S HA 0.405 4.874 4.470 -0.002 0.000 0.274 35 S C -0.843 173.682 174.600 -0.125 0.000 1.121 35 S CA -0.698 57.303 58.200 -0.331 0.000 0.887 35 S CB 1.186 63.996 63.200 -0.650 0.000 1.094 35 S HN -0.003 nan 8.310 nan 0.000 0.474 36 K N 2.124 122.515 120.400 -0.014 0.000 2.506 36 K HA 0.257 4.576 4.320 -0.002 0.000 0.204 36 K C -0.334 176.324 176.600 0.096 0.000 1.045 36 K CA 0.051 56.398 56.287 0.100 0.000 1.074 36 K CB 0.512 33.037 32.500 0.042 0.000 0.842 36 K HN 0.854 nan 8.250 nan 0.000 0.514 37 E N -0.232 120.016 120.200 0.081 0.000 2.383 37 E HA 0.438 4.787 4.350 -0.002 0.000 0.275 37 E C -0.952 175.691 176.600 0.072 0.000 0.918 37 E CA -0.833 55.596 56.400 0.048 0.000 0.764 37 E CB 1.699 31.393 29.700 -0.010 0.000 1.252 37 E HN -0.105 nan 8.360 nan 0.000 0.449 38 I N 2.656 123.214 120.570 -0.021 0.000 2.337 38 I HA 0.276 4.445 4.170 -0.002 0.000 0.285 38 I C -2.200 173.866 176.117 -0.084 0.000 1.041 38 I CA -2.294 58.964 61.300 -0.069 0.000 1.199 38 I CB 1.309 39.151 38.000 -0.264 0.000 1.370 38 I HN 0.297 nan 8.210 nan 0.000 0.470 39 P HA 0.110 nan 4.420 nan 0.000 0.276 39 P C -0.836 176.282 177.300 -0.304 0.000 1.243 39 P CA -0.379 62.554 63.100 -0.279 0.000 0.768 39 P CB 1.567 33.057 31.700 -0.350 0.000 0.856 40 L N 5.807 126.822 121.223 -0.346 0.000 2.324 40 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 40 L C -1.092 175.587 176.870 -0.318 0.000 1.012 40 L CA -0.928 53.782 54.840 -0.217 0.000 0.859 40 L CB 0.070 42.080 42.059 -0.082 0.000 1.224 40 L HN 0.170 nan 8.230 nan 0.000 0.429 41 Y N 6.421 126.684 120.300 -0.060 0.000 2.539 41 Y HA 0.457 5.005 4.550 -0.002 0.000 0.352 41 Y C 0.341 176.174 175.900 -0.112 0.000 1.004 41 Y CA -0.318 57.734 58.100 -0.081 0.000 1.278 41 Y CB 0.094 38.526 38.460 -0.046 0.000 1.136 41 Y HN 0.483 nan 8.280 nan 0.000 0.528 42 I N 0.170 120.688 120.570 -0.085 0.000 2.533 42 I HA 0.405 4.574 4.170 -0.002 0.000 0.290 42 I C -0.565 175.456 176.117 -0.160 0.000 1.056 42 I CA -1.086 60.111 61.300 -0.173 0.000 1.057 42 I CB 1.989 39.741 38.000 -0.413 0.000 1.240 42 I HN 0.452 nan 8.210 nan 0.000 0.423 43 N N 5.088 123.731 118.700 -0.096 0.000 2.415 43 N HA 0.096 4.835 4.740 -0.002 0.000 0.250 43 N C 0.762 176.221 175.510 -0.086 0.000 1.127 43 N CA 0.177 53.184 53.050 -0.071 0.000 0.945 43 N CB 1.116 39.585 38.487 -0.029 0.000 1.196 43 N HN 0.955 nan 8.380 nan 0.000 0.499 44 T N 1.665 116.158 114.554 -0.102 0.000 2.645 44 T HA -0.071 4.278 4.350 -0.002 0.000 0.233 44 T C 1.244 175.929 174.700 -0.025 0.000 1.158 44 T CA 1.164 63.226 62.100 -0.062 0.000 1.610 44 T CB -0.836 67.996 68.868 -0.060 0.000 1.059 44 T HN 0.567 nan 8.240 nan 0.000 0.395 45 T N 1.446 115.989 114.554 -0.018 0.000 7.522 45 T HA -0.250 4.098 4.350 -0.002 0.000 0.228 45 T C 0.699 175.400 174.700 0.003 0.000 1.594 45 T CA 1.509 63.605 62.100 -0.007 0.000 1.339 45 T CB -1.489 67.373 68.868 -0.009 0.000 1.582 45 T HN 0.961 nan 8.240 nan 0.000 0.380 46 K N 0.260 120.662 120.400 0.004 0.000 2.128 46 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 46 K C 0.037 176.653 176.600 0.027 0.000 1.577 46 K CA 1.633 57.930 56.287 0.016 0.000 0.659 46 K CB -1.801 30.697 32.500 -0.004 0.000 0.684 46 K HN 1.204 nan 8.250 nan 0.000 0.906 47 S N -1.139 114.584 115.700 0.038 0.000 2.565 47 S HA 0.335 4.804 4.470 -0.002 0.000 0.274 47 S C 0.538 175.172 174.600 0.056 0.000 1.144 47 S CA -0.326 57.896 58.200 0.035 0.000 0.849 47 S CB 1.767 64.981 63.200 0.024 0.000 1.103 47 S HN 0.488 nan 8.310 nan 0.000 0.455 48 L N 2.625 123.876 121.223 0.048 0.000 1.989 48 L HA -0.089 4.249 4.340 -0.002 0.000 0.211 48 L C 2.529 179.461 176.870 0.103 0.000 1.071 48 L CA 2.849 57.735 54.840 0.077 0.000 0.749 48 L CB -0.763 41.315 42.059 0.031 0.000 0.890 48 L HN 0.954 nan 8.230 nan 0.000 0.431 49 S N -2.071 113.656 115.700 0.045 0.000 2.406 49 S HA -0.190 4.278 4.470 -0.002 0.000 0.228 49 S C 1.951 176.540 174.600 -0.018 0.000 1.020 49 S CA 1.004 59.211 58.200 0.012 0.000 0.965 49 S CB -0.684 62.508 63.200 -0.013 0.000 0.798 49 S HN 0.558 nan 8.310 nan 0.000 0.488 50 D N 1.617 122.010 120.400 -0.011 0.000 2.097 50 D HA -0.039 4.600 4.640 -0.002 0.000 0.195 50 D C 1.954 178.241 176.300 -0.022 0.000 0.989 50 D CA 1.282 55.249 54.000 -0.055 0.000 0.827 50 D CB -0.273 40.532 40.800 0.008 0.000 0.966 50 D HN 0.443 nan 8.370 nan 0.000 0.456 51 L N 0.177 121.463 121.223 0.105 0.000 2.093 51 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 51 L C 2.720 179.634 176.870 0.072 0.000 1.085 51 L CA 0.622 55.571 54.840 0.181 0.000 0.755 51 L CB -0.307 41.890 42.059 0.230 0.000 0.904 51 L HN -0.056 nan 8.230 nan 0.000 0.435 52 R N 0.272 120.792 120.500 0.034 0.000 2.200 52 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 52 R C 2.069 178.315 176.300 -0.090 0.000 1.127 52 R CA 1.242 57.266 56.100 -0.127 0.000 0.989 52 R CB -0.227 30.073 30.300 -0.001 0.000 0.869 52 R HN 0.405 nan 8.270 nan 0.000 0.459 53 G N -1.058 107.696 108.800 -0.076 0.000 2.426 53 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.214 53 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.214 53 G C 0.769 175.659 174.900 -0.018 0.000 1.156 53 G CA 0.040 45.087 45.100 -0.090 0.000 0.802 53 G HN 0.251 nan 8.290 nan 0.000 0.534 54 Y N 0.782 121.123 120.300 0.069 0.000 2.220 54 Y HA -0.016 4.533 4.550 -0.002 0.000 0.291 54 Y C 2.980 178.959 175.900 0.132 0.000 1.129 54 Y CA 0.580 58.765 58.100 0.142 0.000 1.161 54 Y CB -0.487 38.121 38.460 0.248 0.000 0.997 54 Y HN 0.037 nan 8.280 nan 0.000 0.522 55 V N -1.358 118.683 119.914 0.212 0.000 2.379 55 V HA -0.288 3.831 4.120 -0.002 0.000 0.245 55 V C 1.942 178.116 176.094 0.133 0.000 1.044 55 V CA 1.714 64.081 62.300 0.111 0.000 1.036 55 V CB -0.922 30.823 31.823 -0.129 0.000 0.664 55 V HN 0.384 nan 8.190 nan 0.000 0.453 56 Y N 0.895 121.185 120.300 -0.017 0.000 2.224 56 Y HA -0.281 4.268 4.550 -0.002 0.000 0.289 56 Y C 2.670 178.622 175.900 0.086 0.000 1.146 56 Y CA 2.334 60.446 58.100 0.020 0.000 1.182 56 Y CB 0.016 38.462 38.460 -0.023 0.000 0.983 56 Y HN 0.268 nan 8.280 nan 0.000 0.524 57 Q N -0.309 119.617 119.800 0.210 0.000 2.163 57 Q HA 0.064 4.402 4.340 -0.002 0.000 0.198 57 Q C 2.404 178.476 176.000 0.121 0.000 0.954 57 Q CA 1.552 57.443 55.803 0.147 0.000 0.851 57 Q CB -0.762 28.076 28.738 0.166 0.000 0.928 57 Q HN 0.458 nan 8.270 nan 0.000 0.459 58 G N 0.484 109.382 108.800 0.163 0.000 2.432 58 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.219 58 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.219 58 G C 1.265 176.273 174.900 0.179 0.000 1.135 58 G CA 0.870 46.068 45.100 0.164 0.000 0.767 58 G HN 0.376 nan 8.290 nan 0.000 0.550 59 L N -0.478 120.863 121.223 0.196 0.000 2.109 59 L HA 0.040 4.379 4.340 -0.002 0.000 0.207 59 L C 2.900 179.873 176.870 0.171 0.000 1.086 59 L CA 0.994 55.995 54.840 0.267 0.000 0.760 59 L CB -0.170 42.072 42.059 0.305 0.000 0.910 59 L HN 0.160 nan 8.230 nan 0.000 0.437 60 K N -0.917 119.522 120.400 0.066 0.000 2.116 60 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 60 K C 2.235 178.864 176.600 0.049 0.000 1.052 60 K CA 1.292 57.599 56.287 0.033 0.000 0.952 60 K CB -0.063 32.423 32.500 -0.023 0.000 0.729 60 K HN 0.052 nan 8.250 nan 0.000 0.446 61 S N -0.277 115.459 115.700 0.060 0.000 2.528 61 S HA 0.054 4.523 4.470 -0.002 0.000 0.219 61 S C 0.975 175.596 174.600 0.036 0.000 0.985 61 S CA 0.678 58.907 58.200 0.048 0.000 0.914 61 S CB -0.077 63.158 63.200 0.059 0.000 0.776 61 S HN 0.486 nan 8.310 nan 0.000 0.526 62 G N 2.645 111.474 108.800 0.049 0.000 2.295 62 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.287 62 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.287 62 G C 0.053 174.960 174.900 0.012 0.000 1.055 62 G CA 0.466 45.572 45.100 0.010 0.000 0.922 62 G HN 0.808 nan 8.290 nan 0.000 0.503 63 N N -1.808 116.924 118.700 0.054 0.000 2.142 63 N HA 0.147 4.886 4.740 -0.002 0.000 0.233 63 N C 0.238 175.781 175.510 0.056 0.000 1.335 63 N CA 0.308 53.382 53.050 0.041 0.000 0.837 63 N CB 0.350 38.850 38.487 0.022 0.000 1.238 63 N HN 0.594 nan 8.380 nan 0.000 0.501 64 V N 1.627 121.613 119.914 0.120 0.000 2.617 64 V HA 0.098 4.217 4.120 -0.002 0.000 0.304 64 V C 0.496 176.616 176.094 0.042 0.000 1.040 64 V CA 0.130 62.498 62.300 0.112 0.000 1.149 64 V CB 0.508 32.467 31.823 0.227 0.000 0.914 64 V HN 0.487 nan 8.190 nan 0.000 0.487 65 S N 5.178 120.805 115.700 -0.120 0.000 2.564 65 S HA 0.103 4.572 4.470 -0.002 0.000 0.278 65 S C 0.880 175.383 174.600 -0.162 0.000 1.333 65 S CA -0.167 57.921 58.200 -0.187 0.000 1.048 65 S CB 0.805 63.750 63.200 -0.425 0.000 0.900 65 S HN 0.762 nan 8.310 nan 0.000 0.505 66 I N 5.508 125.967 120.570 -0.185 0.000 2.394 66 I HA -0.029 4.139 4.170 -0.002 0.000 0.251 66 I C 1.596 177.616 176.117 -0.162 0.000 1.136 66 I CA 1.240 62.347 61.300 -0.321 0.000 1.425 66 I CB -0.389 37.418 38.000 -0.321 0.000 1.079 66 I HN 0.810 nan 8.210 nan 0.000 0.425 67 I N 0.240 120.768 120.570 -0.070 0.000 2.151 67 I HA -0.386 3.783 4.170 -0.002 0.000 0.243 67 I C 2.500 178.683 176.117 0.111 0.000 1.080 67 I CA 1.949 63.261 61.300 0.021 0.000 1.339 67 I CB -0.811 37.214 38.000 0.043 0.000 1.039 67 I HN 0.320 nan 8.210 nan 0.000 0.409 68 H N -0.833 118.191 119.070 -0.076 0.000 2.353 68 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 68 H C 2.417 177.762 175.328 0.029 0.000 1.090 68 H CA 1.347 57.377 56.048 -0.030 0.000 1.327 68 H CB 0.021 29.747 29.762 -0.059 0.000 1.383 68 H HN 0.153 nan 8.280 nan 0.000 0.508 69 V N 1.673 121.637 119.914 0.083 0.000 2.287 69 V HA -0.274 3.844 4.120 -0.002 0.000 0.248 69 V C 1.922 178.079 176.094 0.106 0.000 1.053 69 V CA 1.811 64.123 62.300 0.019 0.000 1.027 69 V CB -0.363 31.251 31.823 -0.348 0.000 0.646 69 V HN 0.498 nan 8.190 nan 0.000 0.447 70 N N 0.272 119.003 118.700 0.053 0.000 2.166 70 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 70 N C 2.055 177.618 175.510 0.089 0.000 1.019 70 N CA 1.739 54.843 53.050 0.089 0.000 0.856 70 N CB -0.422 38.098 38.487 0.055 0.000 0.993 70 N HN 0.439 nan 8.380 nan 0.000 0.426 71 S N -0.067 115.684 115.700 0.085 0.000 2.387 71 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 71 S C 1.777 176.461 174.600 0.139 0.000 1.026 71 S CA 0.460 58.706 58.200 0.076 0.000 0.972 71 S CB -0.348 62.874 63.200 0.037 0.000 0.814 71 S HN 0.475 nan 8.310 nan 0.000 0.477 72 Y N 2.277 122.611 120.300 0.056 0.000 2.220 72 Y HA 0.041 4.590 4.550 -0.002 0.000 0.291 72 Y C 1.820 177.759 175.900 0.065 0.000 1.129 72 Y CA 1.029 59.164 58.100 0.058 0.000 1.161 72 Y CB -0.405 38.097 38.460 0.069 0.000 0.997 72 Y HN 0.107 nan 8.280 nan 0.000 0.522 73 L N -0.940 120.309 121.223 0.043 0.000 2.046 73 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 73 L C 2.326 179.179 176.870 -0.029 0.000 1.077 73 L CA 1.806 56.636 54.840 -0.018 0.000 0.747 73 L CB -0.846 41.298 42.059 0.141 0.000 0.896 73 L HN 0.335 nan 8.230 nan 0.000 0.432 74 Y N 0.831 121.056 120.300 -0.125 0.000 2.145 74 Y HA -0.182 4.367 4.550 -0.002 0.000 0.286 74 Y C 2.315 178.092 175.900 -0.205 0.000 1.145 74 Y CA 1.591 59.535 58.100 -0.260 0.000 1.148 74 Y CB -0.639 37.567 38.460 -0.423 0.000 0.981 74 Y HN 0.069 nan 8.280 nan 0.000 0.507 75 G N -0.551 108.122 108.800 -0.212 0.000 2.470 75 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.220 75 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.220 75 G C 1.620 176.335 174.900 -0.307 0.000 1.121 75 G CA 0.792 45.731 45.100 -0.268 0.000 0.766 75 G HN 0.603 nan 8.290 nan 0.000 0.553 76 A N -0.069 122.540 122.820 -0.351 0.000 1.997 76 A HA 0.426 4.745 4.320 -0.002 0.000 0.212 76 A C 1.996 179.457 177.584 -0.205 0.000 1.178 76 A CA 0.382 52.239 52.037 -0.299 0.000 0.698 76 A CB 0.034 18.784 19.000 -0.418 0.000 0.842 76 A HN 0.303 nan 8.150 nan 0.000 0.458 77 L N -0.872 120.224 121.223 -0.213 0.000 2.693 77 L HA 0.200 4.539 4.340 -0.002 0.000 0.235 77 L C 1.904 178.677 176.870 -0.161 0.000 1.127 77 L CA 0.126 54.841 54.840 -0.207 0.000 0.914 77 L CB 0.004 41.905 42.059 -0.262 0.000 1.193 77 L HN 0.337 nan 8.230 nan 0.000 0.502 78 K N 0.960 121.220 120.400 -0.234 0.000 2.074 78 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 78 K C 0.795 177.282 176.600 -0.188 0.000 1.048 78 K CA 1.958 58.051 56.287 -0.323 0.000 0.926 78 K CB 0.177 32.383 32.500 -0.490 0.000 0.713 78 K HN 0.258 nan 8.250 nan 0.000 0.444 79 D N 0.062 120.373 120.400 -0.149 0.000 2.369 79 D HA 0.116 4.755 4.640 -0.002 0.000 0.211 79 D C 0.066 176.324 176.300 -0.070 0.000 1.077 79 D CA 0.043 53.987 54.000 -0.094 0.000 0.842 79 D CB 0.198 40.961 40.800 -0.062 0.000 0.947 79 D HN 0.204 nan 8.370 nan 0.000 0.509 80 I N 2.257 122.758 120.570 -0.115 0.000 2.598 80 I HA -0.029 4.140 4.170 -0.002 0.000 0.284 80 I C 0.656 176.680 176.117 -0.157 0.000 1.140 80 I CA 0.427 61.669 61.300 -0.096 0.000 1.420 80 I CB 0.305 38.198 38.000 -0.179 0.000 1.387 80 I HN -0.357 nan 8.210 nan 0.000 0.553 81 R N 4.743 125.244 120.500 0.002 0.000 2.807 81 R HA 0.783 5.122 4.340 -0.002 0.000 0.276 81 R C -0.366 175.925 176.300 -0.016 0.000 0.979 81 R CA -1.022 55.078 56.100 -0.001 0.000 0.928 81 R CB 2.059 32.368 30.300 0.015 0.000 1.191 81 R HN 0.762 nan 8.270 nan 0.000 0.471 82 G N 0.864 109.521 108.800 -0.240 0.000 2.731 82 G HA2 0.313 4.272 3.960 -0.002 0.000 0.298 82 G HA3 0.313 4.272 3.960 -0.002 0.000 0.298 82 G C -1.362 173.437 174.900 -0.169 0.000 1.424 82 G CA -0.577 44.159 45.100 -0.606 0.000 1.029 82 G HN 0.326 nan 8.290 nan 0.000 0.518 83 K N 2.431 122.887 120.400 0.094 0.000 2.248 83 K HA 0.447 4.766 4.320 -0.002 0.000 0.281 83 K C -0.535 176.238 176.600 0.287 0.000 1.054 83 K CA -0.697 55.700 56.287 0.183 0.000 0.903 83 K CB 0.744 33.308 32.500 0.107 0.000 1.077 83 K HN 0.217 nan 8.250 nan 0.000 0.474 84 L N 4.580 125.943 121.223 0.234 0.000 2.380 84 L HA 0.067 4.406 4.340 -0.002 0.000 0.273 84 L C 0.769 177.668 176.870 0.048 0.000 1.138 84 L CA 0.473 55.382 54.840 0.115 0.000 0.832 84 L CB 1.051 43.178 42.059 0.114 0.000 1.124 84 L HN 0.750 nan 8.230 nan 0.000 0.454 85 D N 0.680 121.070 120.400 -0.016 0.000 2.197 85 D HA 0.049 4.688 4.640 -0.002 0.000 0.212 85 D C 0.406 176.690 176.300 -0.026 0.000 0.963 85 D CA 1.151 55.139 54.000 -0.020 0.000 0.864 85 D CB 0.306 41.079 40.800 -0.044 0.000 1.009 85 D HN 0.230 nan 8.370 nan 0.000 0.479 86 K N 1.137 121.503 120.400 -0.057 0.000 2.185 86 K HA 0.321 4.640 4.320 -0.002 0.000 0.240 86 K C -0.731 175.864 176.600 -0.009 0.000 0.983 86 K CA -0.608 55.654 56.287 -0.041 0.000 0.873 86 K CB 1.071 33.529 32.500 -0.071 0.000 1.118 86 K HN -0.048 nan 8.250 nan 0.000 0.441 87 D N 0.067 120.481 120.400 0.024 0.000 2.362 87 D HA 0.096 4.735 4.640 -0.002 0.000 0.242 87 D C -0.620 175.766 176.300 0.142 0.000 1.132 87 D CA 0.139 54.185 54.000 0.076 0.000 0.907 87 D CB 0.447 41.280 40.800 0.055 0.000 1.195 87 D HN 0.226 nan 8.370 nan 0.000 0.429 88 W N 1.618 122.881 121.300 -0.061 0.000 2.463 88 W HA 0.462 5.121 4.660 -0.002 0.000 0.316 88 W C -1.311 175.158 176.519 -0.082 0.000 1.004 88 W CA -1.019 56.273 57.345 -0.088 0.000 1.309 88 W CB 0.883 30.281 29.460 -0.104 0.000 1.288 88 W HN 0.140 nan 8.180 nan 0.000 0.423 89 S N 2.920 118.688 115.700 0.114 0.000 2.536 89 S HA 0.729 5.197 4.470 -0.002 0.000 0.298 89 S C -0.946 173.564 174.600 -0.150 0.000 1.083 89 S CA -0.638 57.512 58.200 -0.084 0.000 0.995 89 S CB 2.148 65.325 63.200 -0.038 0.000 1.058 89 S HN 0.250 nan 8.310 nan 0.000 0.488 90 S N 1.185 116.750 115.700 -0.225 0.000 2.668 90 S HA 0.567 5.035 4.470 -0.002 0.000 0.277 90 S C -0.883 173.648 174.600 -0.115 0.000 1.170 90 S CA -0.555 57.525 58.200 -0.200 0.000 0.994 90 S CB -0.170 62.862 63.200 -0.281 0.000 1.051 90 S HN 0.659 nan 8.310 nan 0.000 0.484 91 F N 3.201 123.063 119.950 -0.147 0.000 3.048 91 F HA -0.207 4.319 4.527 -0.002 0.000 0.269 91 F C 1.626 177.281 175.800 -0.242 0.000 0.960 91 F CA 1.657 59.543 58.000 -0.191 0.000 0.909 91 F CB -1.454 37.350 39.000 -0.327 0.000 0.837 91 F HN 1.184 nan 8.300 nan 0.000 0.768 92 G N -1.140 107.635 108.800 -0.043 0.000 2.299 92 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.237 92 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.237 92 G C 0.223 175.078 174.900 -0.075 0.000 1.027 92 G CA -0.097 44.979 45.100 -0.039 0.000 0.619 92 G HN 0.403 nan 8.290 nan 0.000 0.513 93 I N 2.527 123.014 120.570 -0.139 0.000 2.517 93 I HA 0.243 4.411 4.170 -0.002 0.000 0.285 93 I C -0.168 175.876 176.117 -0.121 0.000 1.106 93 I CA -0.476 60.748 61.300 -0.126 0.000 1.402 93 I CB 0.842 38.750 38.000 -0.153 0.000 1.399 93 I HN 0.089 nan 8.210 nan 0.000 0.535 94 N N 7.726 126.375 118.700 -0.085 0.000 2.719 94 N HA 0.255 4.994 4.740 -0.002 0.000 0.243 94 N C 1.185 176.640 175.510 -0.091 0.000 1.104 94 N CA -0.127 52.878 53.050 -0.074 0.000 0.981 94 N CB 0.598 39.067 38.487 -0.030 0.000 1.290 94 N HN 0.564 nan 8.380 nan 0.000 0.513 95 I N -0.149 120.306 120.570 -0.192 0.000 2.264 95 I HA -0.144 4.025 4.170 -0.002 0.000 0.248 95 I C 1.272 177.359 176.117 -0.051 0.000 1.111 95 I CA 0.954 62.117 61.300 -0.228 0.000 1.382 95 I CB -0.005 37.604 38.000 -0.653 0.000 1.060 95 I HN 0.420 nan 8.210 nan 0.000 0.418 96 G N 0.274 109.097 108.800 0.038 0.000 2.733 96 G HA2 0.339 4.298 3.960 -0.002 0.000 0.297 96 G HA3 0.339 4.298 3.960 -0.002 0.000 0.297 96 G C -1.238 173.733 174.900 0.119 0.000 1.452 96 G CA -0.715 44.453 45.100 0.114 0.000 0.940 96 G HN -0.286 nan 8.290 nan 0.000 0.547 97 K N 0.528 120.980 120.400 0.086 0.000 2.090 97 K HA 0.676 4.995 4.320 -0.002 0.000 0.250 97 K C 0.662 177.307 176.600 0.074 0.000 1.004 97 K CA -0.447 55.882 56.287 0.069 0.000 0.919 97 K CB 1.785 34.312 32.500 0.046 0.000 1.045 97 K HN 0.802 nan 8.250 nan 0.000 0.471 98 A N 0.870 123.723 122.820 0.054 0.000 2.537 98 A HA 0.386 4.705 4.320 -0.002 0.000 0.260 98 A C 1.129 178.740 177.584 0.046 0.000 1.082 98 A CA 1.283 53.347 52.037 0.044 0.000 0.765 98 A CB -0.917 18.098 19.000 0.025 0.000 1.019 98 A HN 0.854 nan 8.150 nan 0.000 0.507 99 G N 2.237 111.071 108.800 0.056 0.000 2.882 99 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.198 99 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.198 99 G C 0.006 174.947 174.900 0.068 0.000 1.977 99 G CA 0.006 45.138 45.100 0.053 0.000 1.541 99 G HN 1.216 nan 8.290 nan 0.000 0.567 100 D N 3.234 123.677 120.400 0.071 0.000 2.472 100 D HA 0.335 4.974 4.640 -0.002 0.000 0.248 100 D C 0.771 177.132 176.300 0.102 0.000 1.174 100 D CA 0.988 55.033 54.000 0.075 0.000 0.883 100 D CB 0.728 41.568 40.800 0.067 0.000 1.149 100 D HN 0.698 nan 8.370 nan 0.000 0.488 101 T N 0.784 115.390 114.554 0.086 0.000 2.884 101 T HA 0.464 4.813 4.350 -0.002 0.000 0.298 101 T C 0.090 174.848 174.700 0.097 0.000 0.998 101 T CA -0.810 61.345 62.100 0.092 0.000 1.124 101 T CB 1.026 69.928 68.868 0.056 0.000 0.931 101 T HN 0.533 nan 8.240 nan 0.000 0.531 102 I N 1.557 122.206 120.570 0.130 0.000 2.828 102 I HA 0.701 4.870 4.170 -0.002 0.000 0.302 102 I C 0.524 176.720 176.117 0.132 0.000 1.101 102 I CA -0.800 60.591 61.300 0.150 0.000 1.031 102 I CB 2.042 40.181 38.000 0.232 0.000 1.231 102 I HN 0.929 nan 8.210 nan 0.000 0.427 103 G N 4.350 113.158 108.800 0.014 0.000 2.557 103 G HA2 0.381 4.340 3.960 -0.002 0.000 0.302 103 G HA3 0.381 4.340 3.960 -0.002 0.000 0.302 103 G C 0.724 175.319 174.900 -0.509 0.000 1.311 103 G CA -0.503 44.448 45.100 -0.248 0.000 1.030 103 G HN 0.675 nan 8.290 nan 0.000 0.509 104 I N -0.942 118.967 120.570 -1.101 0.000 2.208 104 I HA -0.106 4.062 4.170 -0.002 0.000 0.245 104 I C 0.818 176.507 176.117 -0.713 0.000 1.097 104 I CA 1.009 61.532 61.300 -1.296 0.000 1.363 104 I CB -0.176 36.907 38.000 -1.529 0.000 1.051 104 I HN 0.160 nan 8.210 nan 0.000 0.413 105 F N 2.229 122.053 119.950 -0.210 0.000 2.669 105 F HA 0.046 4.572 4.527 -0.002 0.000 0.353 105 F C 1.297 177.073 175.800 -0.040 0.000 1.192 105 F CA -0.734 57.224 58.000 -0.070 0.000 1.317 105 F CB -1.040 37.975 39.000 0.026 0.000 1.652 105 F HN 0.178 nan 8.300 nan 0.000 0.608 106 D N 0.323 120.751 120.400 0.046 0.000 2.103 106 D HA -0.217 4.421 4.640 -0.002 0.000 0.190 106 D C 0.821 177.137 176.300 0.027 0.000 0.997 106 D CA 0.943 54.959 54.000 0.028 0.000 0.833 106 D CB -0.596 40.185 40.800 -0.032 0.000 0.961 106 D HN 0.226 nan 8.370 nan 0.000 0.447 107 L N 0.045 121.281 121.223 0.022 0.000 2.529 107 L HA 0.118 4.456 4.340 -0.002 0.000 0.287 107 L C 0.049 176.915 176.870 -0.007 0.000 1.241 107 L CA -0.915 53.915 54.840 -0.017 0.000 0.857 107 L CB -0.309 41.724 42.059 -0.043 0.000 1.113 107 L HN -0.062 nan 8.230 nan 0.000 0.504 108 V N 2.419 122.303 119.914 -0.051 0.000 2.400 108 V HA 0.096 4.215 4.120 -0.002 0.000 0.263 108 V C 0.896 176.912 176.094 -0.130 0.000 1.026 108 V CA 0.239 62.496 62.300 -0.073 0.000 1.077 108 V CB -0.631 31.146 31.823 -0.077 0.000 1.054 108 V HN 0.971 nan 8.190 nan 0.000 0.477 109 S N 6.906 122.534 115.700 -0.120 0.000 2.414 109 S HA 0.541 5.009 4.470 -0.002 0.000 0.290 109 S C -0.280 174.177 174.600 -0.238 0.000 1.160 109 S CA -0.672 57.402 58.200 -0.210 0.000 1.069 109 S CB 0.081 63.132 63.200 -0.248 0.000 1.012 109 S HN 0.482 nan 8.310 nan 0.000 0.510 110 L N 1.996 123.033 121.223 -0.310 0.000 2.569 110 L HA 0.599 4.938 4.340 -0.002 0.000 0.247 110 L C 0.571 177.331 176.870 -0.185 0.000 1.135 110 L CA -1.281 53.408 54.840 -0.251 0.000 0.812 110 L CB 0.449 42.309 42.059 -0.331 0.000 1.431 110 L HN 0.415 nan 8.230 nan 0.000 0.499 111 K N 0.886 121.251 120.400 -0.059 0.000 2.206 111 K HA 0.567 4.886 4.320 -0.002 0.000 0.264 111 K C -0.532 176.123 176.600 0.091 0.000 0.967 111 K CA -0.463 55.810 56.287 -0.023 0.000 0.844 111 K CB 1.890 34.365 32.500 -0.041 0.000 1.099 111 K HN 0.653 nan 8.250 nan 0.000 0.441 112 A N 3.484 126.345 122.820 0.068 0.000 2.406 112 A HA 0.267 4.585 4.320 -0.002 0.000 0.243 112 A C 0.729 178.326 177.584 0.020 0.000 1.082 112 A CA -0.548 51.532 52.037 0.072 0.000 0.786 112 A CB 0.019 19.042 19.000 0.038 0.000 1.029 112 A HN 0.682 nan 8.150 nan 0.000 0.495 113 L N -0.264 120.954 121.223 -0.008 0.000 2.472 113 L HA 0.216 4.555 4.340 -0.002 0.000 0.273 113 L C -0.130 176.733 176.870 -0.013 0.000 1.254 113 L CA -0.196 54.633 54.840 -0.018 0.000 0.823 113 L CB -1.259 40.777 42.059 -0.039 0.000 1.096 113 L HN 0.717 nan 8.230 nan 0.000 0.521 114 D N -0.451 119.941 120.400 -0.012 0.000 2.349 114 D HA 0.357 4.996 4.640 -0.002 0.000 0.239 114 D C 0.812 177.107 176.300 -0.008 0.000 1.315 114 D CA 0.970 54.964 54.000 -0.009 0.000 0.937 114 D CB -0.055 40.740 40.800 -0.008 0.000 1.133 114 D HN 1.019 nan 8.370 nan 0.000 0.489 115 G N -0.225 108.573 108.800 -0.004 0.000 2.203 115 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.227 115 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.227 115 G C 0.311 175.210 174.900 -0.003 0.000 0.477 115 G CA 0.232 45.331 45.100 -0.001 0.000 1.025 115 G HN 0.670 nan 8.290 nan 0.000 0.388 116 V N 2.034 121.950 119.914 0.005 0.000 2.673 116 V HA 0.228 4.347 4.120 -0.002 0.000 0.303 116 V C 1.794 177.884 176.094 -0.008 0.000 1.046 116 V CA 0.176 62.481 62.300 0.009 0.000 1.126 116 V CB 0.769 32.625 31.823 0.054 0.000 0.934 116 V HN 0.516 nan 8.190 nan 0.000 0.487 117 L N 3.111 124.314 121.223 -0.034 0.000 1.989 117 L HA 0.050 4.389 4.340 -0.002 0.000 0.211 117 L C -0.826 176.005 176.870 -0.064 0.000 1.071 117 L CA 1.220 56.032 54.840 -0.047 0.000 0.749 117 L CB -1.185 40.841 42.059 -0.055 0.000 0.890 117 L HN 0.663 nan 8.230 nan 0.000 0.431 118 P HA 0.159 nan 4.420 nan 0.000 0.286 118 P C -1.037 176.205 177.300 -0.097 0.000 1.269 118 P CA 0.014 63.023 63.100 -0.152 0.000 0.787 118 P CB 1.103 32.605 31.700 -0.331 0.000 0.920 119 D N 1.234 121.625 120.400 -0.016 0.000 2.804 119 D HA 0.459 5.098 4.640 -0.002 0.000 0.308 119 D C 0.110 176.509 176.300 0.164 0.000 1.371 119 D CA -0.125 53.910 54.000 0.059 0.000 0.823 119 D CB 0.001 40.834 40.800 0.055 0.000 1.126 119 D HN 0.536 nan 8.370 nan 0.000 0.467 120 G N -1.318 107.620 108.800 0.229 0.000 2.428 120 G HA2 0.406 4.365 3.960 -0.002 0.000 0.304 120 G HA3 0.406 4.365 3.960 -0.002 0.000 0.304 120 G C -0.954 174.182 174.900 0.394 0.000 1.303 120 G CA -0.185 45.115 45.100 0.334 0.000 0.825 120 G HN 0.387 nan 8.290 nan 0.000 0.484 121 V N -0.682 119.385 119.914 0.256 0.000 4.394 121 V HA 0.079 4.197 4.120 -0.002 0.000 0.413 121 V C 0.232 176.473 176.094 0.244 0.000 0.674 121 V CA 1.159 63.582 62.300 0.205 0.000 1.706 121 V CB -1.472 30.448 31.823 0.161 0.000 2.080 121 V HN 1.867 nan 8.190 nan 0.000 0.482 122 S N 2.070 117.819 115.700 0.082 0.000 2.588 122 S HA 0.735 5.204 4.470 -0.002 0.000 0.275 122 S C -1.196 173.392 174.600 -0.020 0.000 1.130 122 S CA -0.332 57.827 58.200 -0.068 0.000 0.855 122 S CB 2.415 65.362 63.200 -0.421 0.000 1.116 122 S HN 0.820 nan 8.310 nan 0.000 0.472 123 D N 2.200 122.590 120.400 -0.016 0.000 2.434 123 D HA 0.553 5.192 4.640 -0.002 0.000 0.275 123 D C 0.815 177.076 176.300 -0.065 0.000 1.172 123 D CA -0.244 53.762 54.000 0.010 0.000 0.916 123 D CB 0.936 41.815 40.800 0.131 0.000 1.041 123 D HN 0.560 nan 8.370 nan 0.000 0.501 124 A N 1.525 124.296 122.820 -0.082 0.000 2.015 124 A HA -0.059 4.259 4.320 -0.002 0.000 0.219 124 A C 1.386 178.922 177.584 -0.080 0.000 1.163 124 A CA 0.648 52.628 52.037 -0.095 0.000 0.646 124 A CB 0.051 19.000 19.000 -0.085 0.000 0.806 124 A HN 0.372 nan 8.150 nan 0.000 0.448 125 S N 1.288 116.948 115.700 -0.067 0.000 4.183 125 S HA 0.316 4.785 4.470 -0.002 0.000 0.195 125 S C -0.052 174.489 174.600 -0.098 0.000 1.421 125 S CA -0.162 58.001 58.200 -0.063 0.000 0.920 125 S CB -0.387 62.791 63.200 -0.038 0.000 1.525 125 S HN 0.345 nan 8.310 nan 0.000 0.447 126 R N 1.042 121.469 120.500 -0.122 0.000 2.574 126 R HA 0.360 4.699 4.340 -0.002 0.000 0.288 126 R C 0.365 176.594 176.300 -0.118 0.000 1.004 126 R CA -0.373 55.621 56.100 -0.177 0.000 0.895 126 R CB 1.684 31.807 30.300 -0.294 0.000 1.191 126 R HN 0.413 nan 8.270 nan 0.000 0.444 127 T N -0.336 114.160 114.554 -0.096 0.000 2.773 127 T HA 0.055 4.404 4.350 -0.002 0.000 0.337 127 T C 0.775 175.449 174.700 -0.044 0.000 1.086 127 T CA 0.267 62.337 62.100 -0.050 0.000 0.998 127 T CB 0.415 69.270 68.868 -0.022 0.000 1.281 127 T HN 0.408 nan 8.240 nan 0.000 0.525 128 S N 0.807 116.496 115.700 -0.017 0.000 2.699 128 S HA 0.390 4.859 4.470 -0.002 0.000 0.251 128 S C 1.020 175.620 174.600 -0.001 0.000 1.179 128 S CA -0.125 58.070 58.200 -0.008 0.000 1.200 128 S CB -0.766 62.435 63.200 0.001 0.000 0.848 128 S HN 0.683 nan 8.310 nan 0.000 0.472 129 A N 1.328 124.141 122.820 -0.011 0.000 2.310 129 A HA 0.059 4.378 4.320 -0.002 0.000 0.230 129 A C 1.614 179.072 177.584 -0.211 0.000 1.294 129 A CA -0.091 51.948 52.037 0.002 0.000 0.898 129 A CB -0.183 18.930 19.000 0.188 0.000 0.917 129 A HN 0.681 nan 8.150 nan 0.000 0.491 130 D N 0.235 120.568 120.400 -0.112 0.000 2.087 130 D HA -0.206 4.433 4.640 -0.002 0.000 0.210 130 D C 0.923 177.200 176.300 -0.038 0.000 0.973 130 D CA 0.937 54.906 54.000 -0.053 0.000 0.882 130 D CB -0.733 40.139 40.800 0.120 0.000 1.019 130 D HN 0.283 nan 8.370 nan 0.000 0.450 131 D N 0.582 120.991 120.400 0.014 0.000 2.362 131 D HA -0.136 4.503 4.640 -0.002 0.000 0.215 131 D C 1.742 178.104 176.300 0.103 0.000 0.978 131 D CA 0.655 54.698 54.000 0.072 0.000 0.921 131 D CB 0.204 41.042 40.800 0.063 0.000 0.895 131 D HN 0.125 nan 8.370 nan 0.000 0.494 132 K N -0.260 120.175 120.400 0.059 0.000 2.021 132 K HA -0.068 4.250 4.320 -0.002 0.000 0.205 132 K C 2.049 178.778 176.600 0.214 0.000 1.047 132 K CA 1.051 57.412 56.287 0.124 0.000 0.943 132 K CB -0.291 32.324 32.500 0.191 0.000 0.725 132 K HN 0.489 nan 8.250 nan 0.000 0.439 133 W N -1.340 120.026 121.300 0.109 0.000 2.804 133 W HA 0.184 4.843 4.660 -0.002 0.000 0.205 133 W C 1.185 177.834 176.519 0.216 0.000 0.994 133 W CA -0.362 57.051 57.345 0.114 0.000 1.269 133 W CB -0.717 28.770 29.460 0.047 0.000 0.761 133 W HN -0.154 nan 8.180 nan 0.000 0.745 134 L N 3.437 124.464 121.223 -0.326 0.000 2.056 134 L HA 0.076 4.415 4.340 -0.002 0.000 0.207 134 L C -0.632 176.436 176.870 0.330 0.000 1.078 134 L CA 2.186 56.931 54.840 -0.159 0.000 0.749 134 L CB -1.748 40.044 42.059 -0.446 0.000 0.901 134 L HN -0.288 nan 8.230 nan 0.000 0.433 135 P HA -0.152 nan 4.420 nan 0.000 0.216 135 P C 2.208 179.777 177.300 0.449 0.000 1.153 135 P CA 1.241 64.582 63.100 0.402 0.000 0.844 135 P CB -0.040 31.829 31.700 0.283 0.000 0.787 136 L N -1.982 119.550 121.223 0.515 0.000 2.079 136 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 136 L C 2.516 179.638 176.870 0.419 0.000 1.081 136 L CA 1.534 56.656 54.840 0.470 0.000 0.752 136 L CB -0.617 41.632 42.059 0.317 0.000 0.896 136 L HN -0.062 nan 8.230 nan 0.000 0.433 137 Y N 0.058 120.554 120.300 0.328 0.000 2.163 137 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 137 Y C 2.163 178.227 175.900 0.273 0.000 1.136 137 Y CA 1.750 60.026 58.100 0.294 0.000 1.147 137 Y CB -0.175 38.502 38.460 0.361 0.000 0.987 137 Y HN 0.076 nan 8.280 nan 0.000 0.509 138 L N -0.610 120.812 121.223 0.332 0.000 2.141 138 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 138 L C 2.309 179.445 176.870 0.443 0.000 1.094 138 L CA 0.883 55.936 54.840 0.356 0.000 0.763 138 L CB -0.493 41.829 42.059 0.438 0.000 0.908 138 L HN 0.263 nan 8.230 nan 0.000 0.437 139 L N -0.620 120.819 121.223 0.359 0.000 2.156 139 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 139 L C 2.500 179.555 176.870 0.308 0.000 1.095 139 L CA 1.128 56.152 54.840 0.308 0.000 0.770 139 L CB -0.814 41.392 42.059 0.245 0.000 0.914 139 L HN 0.292 nan 8.230 nan 0.000 0.439 140 G N -0.500 108.444 108.800 0.240 0.000 2.572 140 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.216 140 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.216 140 G C 1.508 176.467 174.900 0.098 0.000 1.133 140 G CA -0.029 45.180 45.100 0.182 0.000 0.791 140 G HN 0.231 nan 8.290 nan 0.000 0.538 141 L N -0.559 120.674 121.223 0.017 0.000 2.552 141 L HA 0.086 4.425 4.340 -0.002 0.000 0.227 141 L C 2.287 179.222 176.870 0.110 0.000 1.146 141 L CA 0.182 54.912 54.840 -0.184 0.000 0.858 141 L CB -0.257 41.373 42.059 -0.715 0.000 0.969 141 L HN 0.298 nan 8.230 nan 0.000 0.451 142 Y N 0.977 121.441 120.300 0.275 0.000 2.163 142 Y HA -0.246 4.303 4.550 -0.002 0.000 0.288 142 Y C 2.847 178.851 175.900 0.174 0.000 1.136 142 Y CA 1.640 59.940 58.100 0.334 0.000 1.147 142 Y CB -0.067 38.611 38.460 0.363 0.000 0.987 142 Y HN 0.009 nan 8.280 nan 0.000 0.509 143 R N -0.409 120.220 120.500 0.216 0.000 2.066 143 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 143 R C 1.942 178.243 176.300 0.002 0.000 1.131 143 R CA 1.877 58.031 56.100 0.089 0.000 0.955 143 R CB -0.513 29.883 30.300 0.160 0.000 0.851 143 R HN 0.319 nan 8.270 nan 0.000 0.432 144 V N 0.252 120.175 119.914 0.016 0.000 2.453 144 V HA -0.040 4.078 4.120 -0.002 0.000 0.247 144 V C 1.634 177.761 176.094 0.054 0.000 1.048 144 V CA 1.644 63.947 62.300 0.005 0.000 1.049 144 V CB -0.435 31.405 31.823 0.028 0.000 0.672 144 V HN 0.544 nan 8.190 nan 0.000 0.457 145 G N 0.798 109.638 108.800 0.066 0.000 3.541 145 G HA2 0.381 4.339 3.960 -0.002 0.000 0.253 145 G HA3 0.381 4.339 3.960 -0.002 0.000 0.253 145 G C 0.808 175.721 174.900 0.022 0.000 1.017 145 G CA 0.167 45.337 45.100 0.117 0.000 1.832 145 G HN 0.679 nan 8.290 nan 0.000 0.649 146 R N -1.660 118.833 120.500 -0.011 0.000 2.258 146 R HA 0.033 4.372 4.340 -0.002 0.000 0.188 146 R C 0.392 176.651 176.300 -0.068 0.000 0.793 146 R CA -0.166 55.904 56.100 -0.049 0.000 1.301 146 R CB -0.311 29.916 30.300 -0.120 0.000 1.582 146 R HN 0.123 nan 8.270 nan 0.000 0.448 147 T N 0.603 115.070 114.554 -0.145 0.000 2.799 147 T HA 0.068 4.417 4.350 -0.002 0.000 0.296 147 T C 0.507 175.101 174.700 -0.177 0.000 0.947 147 T CA 0.205 62.179 62.100 -0.210 0.000 1.141 147 T CB 1.424 70.096 68.868 -0.328 0.000 0.891 147 T HN 0.325 nan 8.240 nan 0.000 0.533 148 Q N 3.873 123.629 119.800 -0.074 0.000 2.339 148 Q HA 0.343 4.682 4.340 -0.002 0.000 0.205 148 Q C 0.612 176.623 176.000 0.018 0.000 0.925 148 Q CA 0.765 56.573 55.803 0.008 0.000 0.898 148 Q CB 0.133 28.874 28.738 0.005 0.000 1.013 148 Q HN 0.777 nan 8.270 nan 0.000 0.504 149 M N 1.612 121.192 119.600 -0.033 0.000 2.243 149 M HA 0.166 4.645 4.480 -0.002 0.000 0.341 149 M C -1.931 174.364 176.300 -0.008 0.000 1.130 149 M CA -1.676 53.614 55.300 -0.017 0.000 1.162 149 M CB 0.408 32.989 32.600 -0.032 0.000 1.497 149 M HN -0.165 nan 8.290 nan 0.000 0.456 150 P HA -0.038 nan 4.420 nan 0.000 0.254 150 P C -0.923 176.400 177.300 0.038 0.000 1.467 150 P CA 0.800 63.945 63.100 0.075 0.000 1.281 150 P CB -0.249 31.483 31.700 0.054 0.000 1.754 151 E N 1.574 121.769 120.200 -0.008 0.000 3.079 151 E HA 0.107 4.456 4.350 -0.002 0.000 0.329 151 E C -0.736 175.765 176.600 -0.165 0.000 1.166 151 E CA -0.138 56.225 56.400 -0.061 0.000 0.876 151 E CB 0.248 29.893 29.700 -0.091 0.000 1.479 151 E HN 0.208 nan 8.360 nan 0.000 0.384 152 Y N 0.355 120.665 120.300 0.017 0.000 2.444 152 Y HA 0.128 4.677 4.550 -0.002 0.000 0.252 152 Y C 2.327 178.249 175.900 0.036 0.000 1.091 152 Y CA 0.145 58.262 58.100 0.029 0.000 1.276 152 Y CB 0.589 39.067 38.460 0.029 0.000 1.170 152 Y HN 0.299 nan 8.280 nan 0.000 0.517 153 R N 0.050 120.643 120.500 0.154 0.000 2.161 153 R HA -0.020 4.319 4.340 -0.002 0.000 0.213 153 R C 1.740 178.081 176.300 0.069 0.000 1.055 153 R CA 1.247 57.403 56.100 0.093 0.000 0.996 153 R CB -0.182 30.151 30.300 0.054 0.000 0.901 153 R HN 0.079 nan 8.270 nan 0.000 0.456 154 K N 1.912 122.344 120.400 0.052 0.000 2.021 154 K HA -0.007 4.311 4.320 -0.002 0.000 0.205 154 K C 1.696 178.328 176.600 0.052 0.000 1.047 154 K CA 1.454 57.765 56.287 0.040 0.000 0.943 154 K CB 0.110 32.622 32.500 0.020 0.000 0.725 154 K HN 0.086 nan 8.250 nan 0.000 0.439 155 K N -0.001 120.422 120.400 0.039 0.000 2.504 155 K HA 0.023 4.342 4.320 -0.002 0.000 0.195 155 K C 1.748 178.401 176.600 0.090 0.000 1.036 155 K CA 0.585 56.901 56.287 0.048 0.000 0.984 155 K CB 0.095 32.593 32.500 -0.003 0.000 0.788 155 K HN 0.162 nan 8.250 nan 0.000 0.488 156 L N -0.362 120.930 121.223 0.115 0.000 2.388 156 L HA 0.048 4.387 4.340 -0.002 0.000 0.209 156 L C 2.162 179.138 176.870 0.176 0.000 1.061 156 L CA 0.171 55.109 54.840 0.164 0.000 0.834 156 L CB 0.084 42.260 42.059 0.194 0.000 1.029 156 L HN 0.103 nan 8.230 nan 0.000 0.473 157 M N 0.061 119.741 119.600 0.134 0.000 2.159 157 M HA -0.233 4.246 4.480 -0.002 0.000 0.263 157 M C 1.623 177.992 176.300 0.116 0.000 1.063 157 M CA 1.923 57.299 55.300 0.126 0.000 1.110 157 M CB -0.265 32.384 32.600 0.082 0.000 1.374 157 M HN 0.168 nan 8.290 nan 0.000 0.411 158 D N -0.913 119.550 120.400 0.106 0.000 2.144 158 D HA -0.056 4.583 4.640 -0.002 0.000 0.200 158 D C 1.958 178.323 176.300 0.108 0.000 0.978 158 D CA 1.632 55.692 54.000 0.100 0.000 0.833 158 D CB -0.439 40.426 40.800 0.108 0.000 0.961 158 D HN 0.487 nan 8.370 nan 0.000 0.470 159 G N -0.329 108.556 108.800 0.142 0.000 2.464 159 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.217 159 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.217 159 G C 1.462 176.461 174.900 0.165 0.000 1.138 159 G CA 0.043 45.243 45.100 0.166 0.000 0.793 159 G HN 0.327 nan 8.290 nan 0.000 0.539 160 L N 1.277 122.596 121.223 0.160 0.000 2.599 160 L HA 0.076 4.415 4.340 -0.002 0.000 0.230 160 L C 2.548 179.429 176.870 0.017 0.000 1.141 160 L CA 0.359 55.262 54.840 0.104 0.000 0.877 160 L CB -0.044 42.121 42.059 0.177 0.000 1.009 160 L HN 0.115 nan 8.230 nan 0.000 0.447 161 T N -1.270 113.297 114.554 0.023 0.000 2.857 161 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 161 T C 1.506 176.168 174.700 -0.063 0.000 1.048 161 T CA 1.203 63.290 62.100 -0.021 0.000 1.139 161 T CB -0.175 68.681 68.868 -0.020 0.000 0.874 161 T HN 0.316 nan 8.240 nan 0.000 0.455 162 N N 1.072 119.734 118.700 -0.064 0.000 2.457 162 N HA 0.011 4.750 4.740 -0.002 0.000 0.180 162 N C 1.823 177.314 175.510 -0.032 0.000 1.050 162 N CA 0.333 53.339 53.050 -0.075 0.000 0.906 162 N CB -0.226 38.200 38.487 -0.101 0.000 0.968 162 N HN 0.271 nan 8.380 nan 0.000 0.445 163 Q N -0.490 119.276 119.800 -0.058 0.000 2.167 163 Q HA 0.067 4.405 4.340 -0.002 0.000 0.202 163 Q C 1.463 177.301 176.000 -0.271 0.000 0.970 163 Q CA 0.877 56.559 55.803 -0.201 0.000 0.855 163 Q CB -0.197 28.295 28.738 -0.409 0.000 0.911 163 Q HN 0.440 nan 8.270 nan 0.000 0.438 164 C N -0.260 118.923 119.300 -0.195 0.000 2.533 164 C HA 0.105 4.563 4.460 -0.002 0.000 0.272 164 C C 1.872 176.801 174.990 -0.101 0.000 1.371 164 C CA -0.090 58.830 59.018 -0.163 0.000 1.758 164 C CB -0.334 27.328 27.740 -0.130 0.000 1.972 164 C HN 0.406 nan 8.230 nan 0.000 0.522 165 K N -0.020 120.331 120.400 -0.082 0.000 2.400 165 K HA 0.122 4.440 4.320 -0.002 0.000 0.194 165 K C 1.689 178.265 176.600 -0.040 0.000 1.033 165 K CA 0.715 56.964 56.287 -0.062 0.000 1.021 165 K CB 0.050 32.504 32.500 -0.078 0.000 0.808 165 K HN 0.334 nan 8.250 nan 0.000 0.505 166 M N -0.591 118.998 119.600 -0.018 0.000 2.999 166 M HA 0.301 4.780 4.480 -0.002 0.000 0.246 166 M C 0.603 176.929 176.300 0.043 0.000 1.478 166 M CA 0.719 56.036 55.300 0.028 0.000 1.243 166 M CB 0.785 33.438 32.600 0.088 0.000 1.213 166 M HN 0.010 nan 8.290 nan 0.000 0.564 167 I N -2.116 118.476 120.570 0.037 0.000 3.710 167 I HA 0.305 4.474 4.170 -0.002 0.000 0.293 167 I C -0.926 175.143 176.117 -0.081 0.000 1.170 167 I CA -1.125 60.188 61.300 0.023 0.000 1.186 167 I CB 1.200 39.276 38.000 0.127 0.000 1.308 167 I HN -0.052 nan 8.210 nan 0.000 0.437 168 N N 2.090 120.738 118.700 -0.087 0.000 2.395 168 N HA 0.035 4.774 4.740 -0.002 0.000 0.246 168 N C -1.229 174.081 175.510 -0.333 0.000 1.246 168 N CA 0.350 53.303 53.050 -0.161 0.000 0.879 168 N CB 0.110 38.533 38.487 -0.107 0.000 1.098 168 N HN 0.285 nan 8.380 nan 0.000 0.444 169 E N 1.845 121.847 120.200 -0.330 0.000 2.104 169 E HA 0.081 4.430 4.350 -0.002 0.000 0.278 169 E C -0.422 175.766 176.600 -0.688 0.000 1.127 169 E CA 0.055 56.161 56.400 -0.490 0.000 0.897 169 E CB 0.365 29.850 29.700 -0.358 0.000 1.043 169 E HN 0.375 nan 8.360 nan 0.000 0.410 170 Q N 2.474 121.713 119.800 -0.935 0.000 2.359 170 Q HA 0.427 4.766 4.340 -0.002 0.000 0.274 170 Q C -1.098 174.301 176.000 -1.002 0.000 1.074 170 Q CA -0.701 54.557 55.803 -0.909 0.000 0.810 170 Q CB 1.793 30.156 28.738 -0.625 0.000 1.342 170 Q HN 0.393 nan 8.270 nan 0.000 0.427 171 F N 0.069 119.872 119.950 -0.244 0.000 2.523 171 F HA 0.425 4.951 4.527 -0.001 0.000 0.329 171 F C 1.073 176.772 175.800 -0.168 0.000 1.061 171 F CA -0.574 57.312 58.000 -0.191 0.000 0.967 171 F CB 1.521 40.469 39.000 -0.087 0.000 1.218 171 F HN 0.546 nan 8.300 nan 0.000 0.480 172 E N -0.260 119.962 120.200 0.036 0.000 2.639 172 E HA 0.138 4.487 4.350 -0.002 0.000 0.225 172 E C -2.265 174.440 176.600 0.175 0.000 0.921 172 E CA -0.576 55.834 56.400 0.016 0.000 1.184 172 E CB 0.466 30.083 29.700 -0.139 0.000 1.160 172 E HN 0.332 nan 8.360 nan 0.000 0.547 173 P HA 0.223 nan 4.420 nan 0.000 0.276 173 P C -0.417 176.977 177.300 0.155 0.000 1.252 173 P CA -0.041 63.229 63.100 0.283 0.000 0.802 173 P CB 1.282 33.150 31.700 0.280 0.000 1.035 174 L N 0.637 121.934 121.223 0.123 0.000 2.334 174 L HA 0.301 4.640 4.340 -0.002 0.000 0.273 174 L C 1.779 178.639 176.870 -0.016 0.000 1.013 174 L CA -0.985 53.874 54.840 0.032 0.000 0.816 174 L CB 1.742 43.801 42.059 0.001 0.000 1.278 174 L HN 0.090 nan 8.230 nan 0.000 0.431 175 V N 1.430 121.323 119.914 -0.035 0.000 2.244 175 V HA -0.083 4.035 4.120 -0.002 0.000 0.244 175 V C -0.793 175.241 176.094 -0.100 0.000 1.042 175 V CA 1.670 63.935 62.300 -0.059 0.000 1.006 175 V CB -1.542 30.253 31.823 -0.046 0.000 0.641 175 V HN 0.788 nan 8.190 nan 0.000 0.446 176 P HA 0.035 nan 4.420 nan 0.000 0.210 176 P C 1.515 178.725 177.300 -0.151 0.000 1.173 176 P CA 0.937 63.969 63.100 -0.113 0.000 0.898 176 P CB 0.060 31.711 31.700 -0.080 0.000 0.758 177 E N -0.218 119.900 120.200 -0.137 0.000 2.158 177 E HA -0.025 4.324 4.350 -0.002 0.000 0.191 177 E C 2.210 178.651 176.600 -0.264 0.000 0.982 177 E CA 0.949 57.247 56.400 -0.170 0.000 0.823 177 E CB -0.740 28.885 29.700 -0.126 0.000 0.766 177 E HN 0.227 nan 8.360 nan 0.000 0.468 178 G N 1.968 110.626 108.800 -0.235 0.000 2.545 178 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.217 178 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.217 178 G C 1.479 176.025 174.900 -0.590 0.000 1.218 178 G CA 0.802 45.709 45.100 -0.321 0.000 0.787 178 G HN 0.147 nan 8.290 nan 0.000 0.571 179 R N 0.625 120.918 120.500 -0.344 0.000 2.211 179 R HA -0.074 4.265 4.340 -0.002 0.000 0.240 179 R C 1.907 177.960 176.300 -0.412 0.000 1.144 179 R CA 1.468 57.344 56.100 -0.373 0.000 0.992 179 R CB -0.162 29.649 30.300 -0.814 0.000 0.869 179 R HN 0.380 nan 8.270 nan 0.000 0.462 180 D N 0.630 120.750 120.400 -0.466 0.000 2.197 180 D HA -0.067 4.572 4.640 -0.002 0.000 0.212 180 D C 1.948 177.993 176.300 -0.426 0.000 0.963 180 D CA 0.916 54.707 54.000 -0.349 0.000 0.864 180 D CB -0.274 40.369 40.800 -0.262 0.000 1.009 180 D HN 0.340 nan 8.370 nan 0.000 0.479 181 I N -1.615 118.574 120.570 -0.635 0.000 2.567 181 I HA -0.135 4.034 4.170 -0.002 0.000 0.257 181 I C 1.726 177.448 176.117 -0.658 0.000 1.184 181 I CA 1.090 62.063 61.300 -0.544 0.000 1.451 181 I CB -0.746 36.978 38.000 -0.459 0.000 1.089 181 I HN -0.193 nan 8.210 nan 0.000 0.441 182 F N 1.695 121.255 119.950 -0.650 0.000 2.558 182 F HA 0.001 4.526 4.527 -0.002 0.000 0.298 182 F C 1.744 177.122 175.800 -0.704 0.000 1.119 182 F CA 0.280 57.507 58.000 -1.288 0.000 1.451 182 F CB -0.541 37.812 39.000 -1.079 0.000 1.091 182 F HN 0.081 nan 8.300 nan 0.000 0.563 183 D N 0.419 120.693 120.400 -0.210 0.000 2.219 183 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 183 D C 2.270 178.586 176.300 0.028 0.000 0.970 183 D CA 0.868 54.837 54.000 -0.052 0.000 0.851 183 D CB -0.276 40.503 40.800 -0.036 0.000 0.943 183 D HN 0.093 nan 8.370 nan 0.000 0.488 184 V N 0.078 120.009 119.914 0.028 0.000 2.809 184 V HA -0.161 3.958 4.120 -0.002 0.000 0.256 184 V C 1.666 177.935 176.094 0.291 0.000 1.080 184 V CA 0.727 63.109 62.300 0.137 0.000 1.102 184 V CB -0.646 31.250 31.823 0.122 0.000 0.705 184 V HN 0.273 nan 8.190 nan 0.000 0.475 185 W N 1.461 122.771 121.300 0.017 0.000 2.342 185 W HA -0.032 4.628 4.660 -0.001 0.000 0.297 185 W C 2.500 179.120 176.519 0.169 0.000 1.213 185 W CA 1.039 58.358 57.345 -0.044 0.000 1.251 185 W CB -1.485 27.771 29.460 -0.340 0.000 1.136 185 W HN 0.339 nan 8.180 nan 0.000 0.526 186 G N -0.269 108.801 108.800 0.450 0.000 2.708 186 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.210 186 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.210 186 G C 1.390 176.472 174.900 0.303 0.000 1.141 186 G CA 0.613 45.968 45.100 0.425 0.000 0.788 186 G HN 0.199 nan 8.290 nan 0.000 0.531 187 N N 0.170 119.019 118.700 0.248 0.000 2.356 187 N HA 0.009 4.748 4.740 -0.002 0.000 0.178 187 N C -0.132 175.482 175.510 0.173 0.000 1.075 187 N CA 0.024 53.183 53.050 0.182 0.000 0.889 187 N CB 0.412 38.979 38.487 0.133 0.000 0.999 187 N HN 0.330 nan 8.380 nan 0.000 0.464 188 D N 0.218 120.741 120.400 0.205 0.000 2.338 188 D HA 0.150 4.789 4.640 -0.002 0.000 0.255 188 D C 0.782 177.204 176.300 0.202 0.000 1.237 188 D CA 0.039 54.142 54.000 0.172 0.000 0.883 188 D CB 0.758 41.642 40.800 0.141 0.000 1.087 188 D HN -0.131 nan 8.370 nan 0.000 0.485 189 S N 3.256 119.048 115.700 0.155 0.000 2.400 189 S HA -0.166 4.303 4.470 -0.002 0.000 0.232 189 S C 1.552 176.246 174.600 0.156 0.000 1.025 189 S CA 0.729 59.019 58.200 0.150 0.000 0.993 189 S CB -0.129 63.150 63.200 0.132 0.000 0.808 189 S HN 0.599 nan 8.310 nan 0.000 0.478 190 N N 0.498 119.296 118.700 0.163 0.000 2.173 190 N HA -0.046 4.693 4.740 -0.002 0.000 0.184 190 N C 1.557 177.153 175.510 0.143 0.000 1.025 190 N CA 1.018 54.157 53.050 0.148 0.000 0.852 190 N CB -0.621 37.947 38.487 0.135 0.000 0.998 190 N HN 0.491 nan 8.380 nan 0.000 0.427 191 Y N 2.522 122.851 120.300 0.047 0.000 2.128 191 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 191 Y C 2.248 178.171 175.900 0.038 0.000 1.154 191 Y CA 1.810 59.932 58.100 0.038 0.000 1.149 191 Y CB -0.717 37.761 38.460 0.031 0.000 0.976 191 Y HN -0.020 nan 8.280 nan 0.000 0.505 192 T N 0.427 115.022 114.554 0.069 0.000 2.759 192 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 192 T C 1.756 176.333 174.700 -0.206 0.000 1.042 192 T CA 1.927 63.985 62.100 -0.071 0.000 1.140 192 T CB -0.192 68.753 68.868 0.128 0.000 0.864 192 T HN 0.312 nan 8.240 nan 0.000 0.455 193 K N 0.487 120.851 120.400 -0.061 0.000 2.057 193 K HA 0.087 4.406 4.320 -0.002 0.000 0.206 193 K C 2.202 178.792 176.600 -0.015 0.000 1.050 193 K CA 0.962 57.257 56.287 0.013 0.000 0.935 193 K CB -0.282 32.317 32.500 0.166 0.000 0.715 193 K HN 0.295 nan 8.250 nan 0.000 0.439 194 I N 0.502 121.054 120.570 -0.031 0.000 2.163 194 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 194 I C 2.144 178.136 176.117 -0.208 0.000 1.085 194 I CA 1.141 62.440 61.300 -0.002 0.000 1.347 194 I CB -0.278 37.747 38.000 0.041 0.000 1.044 194 I HN -0.048 nan 8.210 nan 0.000 0.408 195 V N 0.905 120.567 119.914 -0.419 0.000 2.295 195 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 195 V C 2.662 178.480 176.094 -0.459 0.000 1.049 195 V CA 2.103 64.104 62.300 -0.498 0.000 1.024 195 V CB -1.000 30.320 31.823 -0.838 0.000 0.648 195 V HN 0.517 nan 8.190 nan 0.000 0.447 196 A N -0.336 122.115 122.820 -0.616 0.000 1.969 196 A HA -0.032 4.286 4.320 -0.002 0.000 0.218 196 A C 2.372 179.498 177.584 -0.764 0.000 1.169 196 A CA 1.868 53.316 52.037 -0.983 0.000 0.635 196 A CB -0.606 17.447 19.000 -1.577 0.000 0.810 196 A HN 0.562 nan 8.150 nan 0.000 0.445 197 A N -0.507 122.157 122.820 -0.261 0.000 1.873 197 A HA 0.038 4.357 4.320 -0.002 0.000 0.215 197 A C 2.202 179.709 177.584 -0.128 0.000 1.186 197 A CA 1.624 53.676 52.037 0.025 0.000 0.616 197 A CB -0.908 18.108 19.000 0.028 0.000 0.823 197 A HN 0.349 nan 8.150 nan 0.000 0.442 198 V N 0.485 120.276 119.914 -0.205 0.000 2.287 198 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 198 V C 2.323 178.499 176.094 0.137 0.000 1.053 198 V CA 2.597 64.835 62.300 -0.103 0.000 1.027 198 V CB -0.846 30.933 31.823 -0.074 0.000 0.646 198 V HN 0.686 nan 8.190 nan 0.000 0.447 199 D N -0.717 119.710 120.400 0.044 0.000 2.084 199 D HA -0.237 4.402 4.640 -0.002 0.000 0.194 199 D C 2.200 178.627 176.300 0.212 0.000 0.990 199 D CA 1.848 55.938 54.000 0.150 0.000 0.826 199 D CB -0.170 40.675 40.800 0.075 0.000 0.971 199 D HN 0.333 nan 8.370 nan 0.000 0.453 200 M N -0.847 118.770 119.600 0.028 0.000 2.108 200 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 200 M C 1.860 178.364 176.300 0.341 0.000 1.066 200 M CA 1.377 56.808 55.300 0.219 0.000 1.107 200 M CB -0.234 32.467 32.600 0.167 0.000 1.356 200 M HN 0.164 nan 8.290 nan 0.000 0.406 201 F N 0.335 120.356 119.950 0.119 0.000 2.075 201 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 201 F C 1.402 177.231 175.800 0.048 0.000 1.113 201 F CA 1.838 59.878 58.000 0.066 0.000 1.218 201 F CB -0.399 38.440 39.000 -0.269 0.000 0.984 201 F HN 0.092 nan 8.300 nan 0.000 0.472 202 F N -0.900 119.228 119.950 0.297 0.000 2.661 202 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 202 F C 2.553 178.409 175.800 0.094 0.000 1.137 202 F CA 0.949 59.058 58.000 0.182 0.000 1.454 202 F CB -1.029 38.125 39.000 0.257 0.000 1.103 202 F HN 0.193 nan 8.300 nan 0.000 0.577 203 H N -0.491 118.683 119.070 0.173 0.000 2.428 203 H HA -0.129 4.426 4.556 -0.002 0.000 0.296 203 H C 2.108 177.361 175.328 -0.125 0.000 1.062 203 H CA 1.521 57.607 56.048 0.064 0.000 1.350 203 H CB 0.111 29.937 29.762 0.107 0.000 1.403 203 H HN 0.284 nan 8.280 nan 0.000 0.533 204 M N 0.198 119.653 119.600 -0.242 0.000 2.134 204 M HA -0.025 4.454 4.480 -0.002 0.000 0.262 204 M C 0.062 175.906 176.300 -0.759 0.000 1.076 204 M CA 1.442 56.308 55.300 -0.723 0.000 1.143 204 M CB -0.230 31.568 32.600 -1.336 0.000 1.346 204 M HN 0.038 nan 8.290 nan 0.000 0.421 205 F N 1.299 121.015 119.950 -0.390 0.000 2.573 205 F HA 0.307 4.833 4.527 -0.002 0.000 0.349 205 F C 1.113 176.919 175.800 0.011 0.000 1.213 205 F CA -0.313 57.548 58.000 -0.231 0.000 1.300 205 F CB -0.468 38.307 39.000 -0.374 0.000 1.661 205 F HN 0.105 nan 8.300 nan 0.000 0.616 206 K N 0.800 121.222 120.400 0.038 0.000 2.057 206 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 206 K C 1.417 178.085 176.600 0.113 0.000 1.050 206 K CA 1.287 57.601 56.287 0.044 0.000 0.935 206 K CB -0.031 32.419 32.500 -0.083 0.000 0.715 206 K HN 0.301 nan 8.250 nan 0.000 0.439 207 K N 0.315 120.782 120.400 0.112 0.000 2.520 207 K HA 0.064 4.383 4.320 -0.002 0.000 0.205 207 K C 0.128 176.820 176.600 0.154 0.000 1.035 207 K CA 0.036 56.383 56.287 0.101 0.000 1.188 207 K CB -0.368 32.160 32.500 0.048 0.000 0.894 207 K HN 0.084 nan 8.250 nan 0.000 0.497 208 H N 2.638 121.812 119.070 0.174 0.000 2.652 208 H HA 0.005 4.560 4.556 -0.002 0.000 0.349 208 H C 0.801 176.217 175.328 0.147 0.000 1.099 208 H CA 0.288 56.461 56.048 0.209 0.000 1.417 208 H CB 1.272 31.271 29.762 0.394 0.000 1.457 208 H HN 0.441 nan 8.280 nan 0.000 0.568 209 E N 2.759 122.875 120.200 -0.140 0.000 2.401 209 E HA -0.108 4.240 4.350 -0.002 0.000 0.199 209 E C 0.707 177.376 176.600 0.115 0.000 1.023 209 E CA 0.679 57.065 56.400 -0.023 0.000 0.859 209 E CB -0.357 29.281 29.700 -0.104 0.000 0.780 209 E HN 0.345 nan 8.360 nan 0.000 0.523 210 C N 0.725 120.269 119.300 0.407 0.000 2.994 210 C HA 0.571 5.030 4.460 -0.002 0.000 0.284 210 C C 2.026 176.814 174.990 -0.336 0.000 1.404 210 C CA -0.118 59.020 59.018 0.200 0.000 1.775 210 C CB -0.470 27.587 27.740 0.528 0.000 2.458 210 C HN 0.534 nan 8.230 nan 0.000 0.593 211 A N 1.297 123.972 122.820 -0.242 0.000 2.125 211 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 211 A C 2.171 179.576 177.584 -0.299 0.000 1.156 211 A CA 1.922 53.688 52.037 -0.452 0.000 0.671 211 A CB -0.404 18.613 19.000 0.029 0.000 0.794 211 A HN 0.693 nan 8.150 nan 0.000 0.459 212 S N -1.507 114.092 115.700 -0.169 0.000 2.603 212 S HA -0.001 4.468 4.470 -0.002 0.000 0.229 212 S C 1.264 175.875 174.600 0.018 0.000 0.972 212 S CA 0.428 58.655 58.200 0.045 0.000 0.935 212 S CB -0.775 62.398 63.200 -0.045 0.000 0.769 212 S HN 0.343 nan 8.310 nan 0.000 0.536 213 F N 2.167 122.027 119.950 -0.149 0.000 2.333 213 F HA 0.152 4.678 4.527 -0.002 0.000 0.300 213 F C 2.513 178.362 175.800 0.082 0.000 1.083 213 F CA 0.523 58.502 58.000 -0.034 0.000 1.395 213 F CB -0.372 38.584 39.000 -0.074 0.000 1.056 213 F HN 0.199 nan 8.300 nan 0.000 0.529 214 R N -1.268 119.363 120.500 0.218 0.000 2.285 214 R HA -0.159 4.179 4.340 -0.002 0.000 0.213 214 R C 1.771 178.172 176.300 0.168 0.000 1.068 214 R CA 0.883 57.106 56.100 0.206 0.000 1.004 214 R CB -0.509 29.883 30.300 0.153 0.000 0.873 214 R HN 0.273 nan 8.270 nan 0.000 0.467 215 Y N -1.650 118.713 120.300 0.104 0.000 2.274 215 Y HA -0.076 4.472 4.550 -0.002 0.000 0.290 215 Y C 2.233 178.212 175.900 0.132 0.000 1.145 215 Y CA 1.607 59.767 58.100 0.099 0.000 1.203 215 Y CB 0.050 38.548 38.460 0.064 0.000 0.984 215 Y HN 0.217 nan 8.280 nan 0.000 0.533 216 G N -3.160 105.826 108.800 0.310 0.000 3.020 216 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.217 216 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.217 216 G C 1.355 176.401 174.900 0.243 0.000 1.144 216 G CA 0.848 46.108 45.100 0.266 0.000 0.760 216 G HN 0.275 nan 8.290 nan 0.000 0.548 217 T N 0.028 114.712 114.554 0.217 0.000 3.003 217 T HA 0.123 4.472 4.350 -0.002 0.000 0.261 217 T C 1.950 176.756 174.700 0.177 0.000 1.003 217 T CA -0.181 62.018 62.100 0.166 0.000 0.917 217 T CB 0.132 69.070 68.868 0.117 0.000 1.084 217 T HN 0.091 nan 8.240 nan 0.000 0.522 218 I N 1.198 121.876 120.570 0.179 0.000 2.264 218 I HA -0.033 4.136 4.170 -0.002 0.000 0.248 218 I C 2.146 178.376 176.117 0.189 0.000 1.111 218 I CA 1.030 62.431 61.300 0.169 0.000 1.382 218 I CB -0.285 37.775 38.000 0.101 0.000 1.060 218 I HN 0.118 nan 8.210 nan 0.000 0.418 219 V N -0.497 119.542 119.914 0.208 0.000 2.828 219 V HA -0.285 3.834 4.120 -0.002 0.000 0.260 219 V C 2.511 178.782 176.094 0.295 0.000 1.101 219 V CA 2.139 64.574 62.300 0.224 0.000 1.123 219 V CB -0.645 31.306 31.823 0.212 0.000 0.704 219 V HN 0.668 nan 8.190 nan 0.000 0.493 220 S N -0.233 115.665 115.700 0.331 0.000 2.356 220 S HA -0.119 4.350 4.470 -0.002 0.000 0.223 220 S C 1.415 176.123 174.600 0.181 0.000 1.032 220 S CA 0.577 58.969 58.200 0.320 0.000 1.005 220 S CB -0.307 63.005 63.200 0.187 0.000 0.867 220 S HN 0.657 nan 8.310 nan 0.000 0.449 221 R N 0.042 120.605 120.500 0.106 0.000 2.446 221 R HA 0.043 4.382 4.340 -0.002 0.000 0.325 221 R C -0.399 175.825 176.300 -0.128 0.000 0.997 221 R CA 0.564 56.484 56.100 -0.299 0.000 1.010 221 R CB -0.524 29.683 30.300 -0.156 0.000 0.946 221 R HN 0.472 nan 8.270 nan 0.000 0.422 222 F N 0.055 119.879 119.950 -0.211 0.000 2.656 222 F HA -0.299 4.227 4.527 -0.002 0.000 0.381 222 F C 0.607 176.425 175.800 0.029 0.000 0.603 222 F CA 1.100 59.048 58.000 -0.087 0.000 1.335 222 F CB -1.397 37.562 39.000 -0.068 0.000 1.836 222 F HN 0.549 nan 8.300 nan 0.000 0.290 223 K N 1.841 122.353 120.400 0.187 0.000 2.484 223 K HA 0.094 4.413 4.320 -0.002 0.000 0.280 223 K C 0.937 177.688 176.600 0.251 0.000 1.013 223 K CA 1.179 57.597 56.287 0.218 0.000 1.029 223 K CB 0.134 32.769 32.500 0.226 0.000 0.902 223 K HN 0.364 nan 8.250 nan 0.000 0.481 224 D N 1.613 122.214 120.400 0.336 0.000 2.876 224 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 224 D C -0.376 176.143 176.300 0.366 0.000 1.014 224 D CA 0.952 55.225 54.000 0.456 0.000 1.012 224 D CB -1.509 39.500 40.800 0.348 0.000 1.080 224 D HN 0.537 nan 8.370 nan 0.000 0.438 225 C N 0.964 120.466 119.300 0.337 0.000 2.638 225 C HA 0.562 5.021 4.460 -0.002 0.000 0.282 225 C C 2.222 177.389 174.990 0.295 0.000 1.473 225 C CA 0.149 59.365 59.018 0.329 0.000 1.781 225 C CB -0.449 27.471 27.740 0.302 0.000 2.780 225 C HN 0.518 nan 8.230 nan 0.000 0.531 226 A N 0.966 123.977 122.820 0.318 0.000 2.019 226 A HA 0.053 4.372 4.320 -0.002 0.000 0.219 226 A C 2.317 180.097 177.584 0.327 0.000 1.164 226 A CA 1.955 54.157 52.037 0.275 0.000 0.644 226 A CB -0.324 18.827 19.000 0.252 0.000 0.805 226 A HN 0.647 nan 8.150 nan 0.000 0.449 227 A N -0.111 122.944 122.820 0.391 0.000 1.930 227 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 227 A C 2.063 179.932 177.584 0.476 0.000 1.175 227 A CA 1.383 53.716 52.037 0.494 0.000 0.627 227 A CB -0.531 18.737 19.000 0.447 0.000 0.815 227 A HN 0.482 nan 8.150 nan 0.000 0.443 228 L N -0.900 120.520 121.223 0.328 0.000 2.201 228 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 228 L C 2.961 179.947 176.870 0.193 0.000 1.105 228 L CA 0.769 55.754 54.840 0.242 0.000 0.775 228 L CB -0.486 41.596 42.059 0.039 0.000 0.913 228 L HN 0.441 nan 8.230 nan 0.000 0.440 229 A N -0.200 122.724 122.820 0.173 0.000 1.872 229 A HA -0.149 4.170 4.320 -0.002 0.000 0.214 229 A C 2.381 180.091 177.584 0.211 0.000 1.187 229 A CA 2.019 54.129 52.037 0.122 0.000 0.614 229 A CB -0.824 18.231 19.000 0.091 0.000 0.826 229 A HN 0.319 nan 8.150 nan 0.000 0.442 230 T N -0.255 114.476 114.554 0.296 0.000 2.665 230 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 230 T C 1.655 176.601 174.700 0.409 0.000 1.035 230 T CA 1.660 63.927 62.100 0.279 0.000 1.151 230 T CB -0.412 68.597 68.868 0.235 0.000 0.862 230 T HN 0.395 nan 8.240 nan 0.000 0.438 231 F N 2.154 122.358 119.950 0.422 0.000 2.075 231 F HA 0.033 4.559 4.527 -0.002 0.000 0.297 231 F C 2.512 178.437 175.800 0.208 0.000 1.113 231 F CA 1.029 59.287 58.000 0.431 0.000 1.218 231 F CB -1.246 37.980 39.000 0.377 0.000 0.984 231 F HN 0.193 nan 8.300 nan 0.000 0.472 232 G N -1.496 107.405 108.800 0.167 0.000 2.440 232 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.218 232 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.218 232 G C 1.601 176.528 174.900 0.045 0.000 1.154 232 G CA 1.240 46.329 45.100 -0.019 0.000 0.767 232 G HN 0.507 nan 8.290 nan 0.000 0.552 233 H N -0.024 119.053 119.070 0.012 0.000 2.353 233 H HA 0.020 4.575 4.556 -0.002 0.000 0.300 233 H C 2.321 177.625 175.328 -0.039 0.000 1.090 233 H CA 1.315 57.349 56.048 -0.023 0.000 1.327 233 H CB -0.284 29.464 29.762 -0.024 0.000 1.383 233 H HN 0.216 nan 8.280 nan 0.000 0.508 234 L N -0.254 120.953 121.223 -0.027 0.000 2.131 234 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 234 L C 2.314 179.128 176.870 -0.094 0.000 1.092 234 L CA 1.427 56.204 54.840 -0.106 0.000 0.759 234 L CB -0.912 41.188 42.059 0.069 0.000 0.903 234 L HN 0.460 nan 8.230 nan 0.000 0.435 235 C N -0.544 118.733 119.300 -0.039 0.000 2.462 235 C HA -0.100 4.359 4.460 -0.002 0.000 0.278 235 C C 2.664 177.588 174.990 -0.109 0.000 1.253 235 C CA 0.380 59.358 59.018 -0.068 0.000 1.713 235 C CB -0.805 26.859 27.740 -0.127 0.000 2.049 235 C HN 0.453 nan 8.230 nan 0.000 0.477 236 K N 0.693 121.018 120.400 -0.125 0.000 2.103 236 K HA -0.090 4.228 4.320 -0.002 0.000 0.207 236 K C 1.769 178.264 176.600 -0.175 0.000 1.048 236 K CA 1.277 57.489 56.287 -0.124 0.000 0.930 236 K CB -0.596 31.851 32.500 -0.088 0.000 0.716 236 K HN 0.557 nan 8.250 nan 0.000 0.444 237 I N 1.511 121.915 120.570 -0.277 0.000 2.617 237 I HA -0.193 3.975 4.170 -0.002 0.000 0.256 237 I C 2.056 178.008 176.117 -0.275 0.000 1.167 237 I CA 1.167 62.278 61.300 -0.315 0.000 1.469 237 I CB 0.078 37.785 38.000 -0.488 0.000 1.098 237 I HN 0.234 nan 8.210 nan 0.000 0.436 238 T N -3.026 111.369 114.554 -0.266 0.000 3.051 238 T HA 0.236 4.585 4.350 -0.002 0.000 0.255 238 T C 1.604 176.202 174.700 -0.170 0.000 1.085 238 T CA 0.468 62.405 62.100 -0.271 0.000 1.109 238 T CB 0.303 68.985 68.868 -0.311 0.000 0.921 238 T HN 0.453 nan 8.240 nan 0.000 0.488 239 G N 1.494 110.218 108.800 -0.126 0.000 2.162 239 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 239 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 239 G C -0.029 174.844 174.900 -0.045 0.000 0.976 239 G CA 0.404 45.455 45.100 -0.081 0.000 0.655 239 G HN 0.587 nan 8.290 nan 0.000 0.533 240 M N 1.453 121.037 119.600 -0.027 0.000 2.409 240 M HA 0.530 5.009 4.480 -0.002 0.000 0.329 240 M C 1.207 177.528 176.300 0.034 0.000 1.180 240 M CA -0.197 55.121 55.300 0.031 0.000 1.053 240 M CB 1.660 34.318 32.600 0.096 0.000 1.586 240 M HN 0.446 nan 8.290 nan 0.000 0.461 241 S N -0.127 115.602 115.700 0.049 0.000 2.589 241 S HA 0.053 4.522 4.470 -0.002 0.000 0.265 241 S C 1.289 175.922 174.600 0.056 0.000 1.342 241 S CA 0.023 58.242 58.200 0.032 0.000 1.005 241 S CB 0.553 63.778 63.200 0.041 0.000 0.909 241 S HN 0.885 nan 8.310 nan 0.000 0.555 242 T N -0.957 113.595 114.554 -0.004 0.000 2.833 242 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 242 T C 1.266 176.085 174.700 0.198 0.000 1.054 242 T CA 1.557 63.655 62.100 -0.003 0.000 1.135 242 T CB -0.705 68.082 68.868 -0.136 0.000 0.869 242 T HN 0.689 nan 8.240 nan 0.000 0.466 243 E N 1.523 121.806 120.200 0.139 0.000 2.028 243 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 243 E C 2.246 178.950 176.600 0.173 0.000 0.988 243 E CA 1.409 57.897 56.400 0.146 0.000 0.799 243 E CB -0.359 29.397 29.700 0.094 0.000 0.755 243 E HN 0.483 nan 8.360 nan 0.000 0.447 244 D N -0.108 120.396 120.400 0.174 0.000 2.123 244 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 244 D C 1.990 178.487 176.300 0.328 0.000 0.992 244 D CA 0.783 54.916 54.000 0.222 0.000 0.833 244 D CB -0.289 40.638 40.800 0.211 0.000 0.954 244 D HN 0.008 nan 8.370 nan 0.000 0.455 245 V N 0.999 121.127 119.914 0.356 0.000 2.295 245 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 245 V C 2.478 178.839 176.094 0.444 0.000 1.049 245 V CA 2.008 64.591 62.300 0.473 0.000 1.024 245 V CB -0.828 31.333 31.823 0.564 0.000 0.648 245 V HN 0.244 nan 8.190 nan 0.000 0.447 246 T N 0.204 114.981 114.554 0.373 0.000 2.699 246 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 246 T C 1.994 176.764 174.700 0.117 0.000 1.036 246 T CA 2.251 64.487 62.100 0.227 0.000 1.147 246 T CB -0.591 68.393 68.868 0.193 0.000 0.862 246 T HN 0.790 nan 8.240 nan 0.000 0.446 247 T N -1.569 113.046 114.554 0.102 0.000 2.929 247 T HA -0.135 4.214 4.350 -0.002 0.000 0.271 247 T C 1.494 176.116 174.700 -0.130 0.000 1.085 247 T CA 0.674 62.758 62.100 -0.026 0.000 1.125 247 T CB -0.703 68.133 68.868 -0.054 0.000 0.874 247 T HN 0.563 nan 8.240 nan 0.000 0.494 248 W N 1.178 122.412 121.300 -0.109 0.000 3.180 248 W HA 0.468 5.127 4.660 -0.002 0.000 0.254 248 W C 0.172 176.597 176.519 -0.156 0.000 1.318 248 W CA -0.978 56.211 57.345 -0.260 0.000 1.608 248 W CB -0.245 28.720 29.460 -0.825 0.000 1.124 248 W HN 0.209 nan 8.180 nan 0.000 0.694 249 I N 1.722 122.276 120.570 -0.026 0.000 2.517 249 I HA -0.094 4.074 4.170 -0.002 0.000 0.285 249 I C 0.487 176.456 176.117 -0.246 0.000 1.106 249 I CA 0.168 61.261 61.300 -0.345 0.000 1.402 249 I CB 0.700 38.481 38.000 -0.366 0.000 1.399 249 I HN -0.188 nan 8.210 nan 0.000 0.535 250 L N 6.575 127.638 121.223 -0.267 0.000 2.959 250 L HA 0.338 4.677 4.340 -0.002 0.000 0.259 250 L C -0.090 176.711 176.870 -0.115 0.000 1.185 250 L CA 0.181 54.948 54.840 -0.122 0.000 0.998 250 L CB -0.894 41.166 42.059 0.003 0.000 1.337 250 L HN 0.520 nan 8.230 nan 0.000 0.555 251 N N -0.565 118.017 118.700 -0.196 0.000 2.238 251 N HA 0.269 5.008 4.740 -0.002 0.000 0.302 251 N C 0.499 175.936 175.510 -0.121 0.000 1.072 251 N CA -0.711 52.262 53.050 -0.128 0.000 0.792 251 N CB 2.297 40.709 38.487 -0.125 0.000 1.425 251 N HN -0.199 nan 8.380 nan 0.000 0.478 252 R N 1.235 121.692 120.500 -0.073 0.000 2.105 252 R HA -0.139 4.199 4.340 -0.002 0.000 0.239 252 R C 1.429 177.693 176.300 -0.060 0.000 1.135 252 R CA 1.555 57.619 56.100 -0.061 0.000 0.967 252 R CB -0.146 30.131 30.300 -0.039 0.000 0.861 252 R HN 0.675 nan 8.270 nan 0.000 0.442 253 E N -0.134 120.033 120.200 -0.055 0.000 2.106 253 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 253 E C 1.877 178.459 176.600 -0.029 0.000 0.984 253 E CA 0.909 57.287 56.400 -0.037 0.000 0.806 253 E CB 0.042 29.722 29.700 -0.032 0.000 0.750 253 E HN 0.036 nan 8.360 nan 0.000 0.458 254 V N 0.601 120.478 119.914 -0.062 0.000 2.453 254 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 254 V C 2.287 178.319 176.094 -0.104 0.000 1.048 254 V CA 1.480 63.747 62.300 -0.055 0.000 1.049 254 V CB -0.818 30.876 31.823 -0.215 0.000 0.672 254 V HN 0.405 nan 8.190 nan 0.000 0.457 255 A N 0.427 123.170 122.820 -0.129 0.000 1.865 255 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 255 A C 1.996 179.531 177.584 -0.083 0.000 1.191 255 A CA 2.194 54.162 52.037 -0.115 0.000 0.623 255 A CB -0.793 18.148 19.000 -0.099 0.000 0.826 255 A HN 0.513 nan 8.150 nan 0.000 0.444 256 D N -0.294 120.071 120.400 -0.057 0.000 2.133 256 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 256 D C 1.910 178.188 176.300 -0.037 0.000 0.997 256 D CA 1.729 55.707 54.000 -0.036 0.000 0.840 256 D CB -0.437 40.349 40.800 -0.022 0.000 0.947 256 D HN 0.697 nan 8.370 nan 0.000 0.452 257 E N -0.531 119.645 120.200 -0.040 0.000 2.072 257 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 257 E C 1.910 178.431 176.600 -0.132 0.000 0.985 257 E CA 0.542 56.915 56.400 -0.045 0.000 0.801 257 E CB -0.061 29.652 29.700 0.022 0.000 0.750 257 E HN 0.087 nan 8.360 nan 0.000 0.452 258 M N 1.009 120.486 119.600 -0.204 0.000 2.159 258 M HA -0.135 4.344 4.480 -0.002 0.000 0.263 258 M C 2.229 178.445 176.300 -0.139 0.000 1.063 258 M CA 1.234 56.358 55.300 -0.293 0.000 1.110 258 M CB -0.216 32.192 32.600 -0.320 0.000 1.374 258 M HN 0.126 nan 8.290 nan 0.000 0.411 259 V N -1.374 118.494 119.914 -0.076 0.000 2.358 259 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 259 V C 2.131 178.237 176.094 0.019 0.000 1.047 259 V CA 2.165 64.451 62.300 -0.023 0.000 1.035 259 V CB -1.420 30.392 31.823 -0.019 0.000 0.658 259 V HN 0.695 nan 8.190 nan 0.000 0.452 260 Q N -0.381 119.434 119.800 0.025 0.000 2.096 260 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 260 Q C 2.253 178.342 176.000 0.149 0.000 0.982 260 Q CA 2.499 58.359 55.803 0.097 0.000 0.850 260 Q CB -0.215 28.552 28.738 0.048 0.000 0.901 260 Q HN 0.710 nan 8.270 nan 0.000 0.422 261 M N -0.764 118.879 119.600 0.071 0.000 2.296 261 M HA -0.096 4.383 4.480 -0.002 0.000 0.265 261 M C 1.116 177.585 176.300 0.282 0.000 1.064 261 M CA 0.848 56.246 55.300 0.164 0.000 1.109 261 M CB 0.272 32.876 32.600 0.008 0.000 1.396 261 M HN 0.225 nan 8.290 nan 0.000 0.430 262 M N -0.199 119.501 119.600 0.165 0.000 2.404 262 M HA 0.246 4.725 4.480 -0.002 0.000 0.271 262 M C -0.272 176.107 176.300 0.131 0.000 1.128 262 M CA -0.370 55.026 55.300 0.159 0.000 0.982 262 M CB -0.651 32.010 32.600 0.101 0.000 1.445 262 M HN 0.112 nan 8.290 nan 0.000 0.495 263 L N 3.547 124.844 121.223 0.124 0.000 2.640 263 L HA 0.038 4.376 4.340 -0.002 0.000 0.280 263 L C -1.964 174.917 176.870 0.018 0.000 1.229 263 L CA -0.379 54.455 54.840 -0.010 0.000 0.919 263 L CB -0.064 41.841 42.059 -0.257 0.000 1.168 263 L HN 0.037 nan 8.230 nan 0.000 0.496 264 P HA 0.265 nan 4.420 nan 0.000 0.272 264 P C 0.172 177.501 177.300 0.049 0.000 1.230 264 P CA 0.410 63.530 63.100 0.034 0.000 0.788 264 P CB 0.571 32.281 31.700 0.017 0.000 0.949 265 G N 0.800 109.650 108.800 0.083 0.000 2.212 265 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.255 265 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.255 265 G C 0.441 175.497 174.900 0.261 0.000 1.062 265 G CA -0.254 44.921 45.100 0.124 0.000 0.815 265 G HN 0.498 nan 8.290 nan 0.000 0.497 266 Q N -0.484 119.482 119.800 0.276 0.000 2.189 266 Q HA 0.239 4.578 4.340 -0.002 0.000 0.223 266 Q C 0.977 177.198 176.000 0.368 0.000 0.828 266 Q CA 0.488 56.580 55.803 0.482 0.000 0.967 266 Q CB 0.326 29.367 28.738 0.505 0.000 1.139 266 Q HN 0.849 nan 8.270 nan 0.000 0.497 267 E N 0.549 120.800 120.200 0.085 0.000 2.791 267 E HA -0.222 4.126 4.350 -0.002 0.000 0.271 267 E C 0.846 177.476 176.600 0.051 0.000 1.044 267 E CA 0.258 56.627 56.400 -0.051 0.000 0.814 267 E CB -1.022 28.466 29.700 -0.353 0.000 1.400 267 E HN 0.255 nan 8.360 nan 0.000 0.423 268 I N 0.979 121.604 120.570 0.092 0.000 2.113 268 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 268 I C 2.081 178.242 176.117 0.073 0.000 1.064 268 I CA 2.461 63.808 61.300 0.078 0.000 1.320 268 I CB -1.003 37.024 38.000 0.046 0.000 1.028 268 I HN 0.258 nan 8.210 nan 0.000 0.406 269 D N 0.360 120.785 120.400 0.042 0.000 2.328 269 D HA -0.004 4.635 4.640 -0.002 0.000 0.221 269 D C 0.840 177.155 176.300 0.025 0.000 1.072 269 D CA -0.091 53.926 54.000 0.027 0.000 0.850 269 D CB -0.266 40.540 40.800 0.010 0.000 0.922 269 D HN 0.225 nan 8.370 nan 0.000 0.516 270 K N 0.106 120.519 120.400 0.022 0.000 2.237 270 K HA 0.429 4.748 4.320 -0.002 0.000 0.270 270 K C 1.116 177.737 176.600 0.036 0.000 1.015 270 K CA -0.141 56.151 56.287 0.007 0.000 0.949 270 K CB 1.254 33.734 32.500 -0.034 0.000 0.976 270 K HN -0.048 nan 8.250 nan 0.000 0.472 271 A N 3.801 126.639 122.820 0.030 0.000 1.829 271 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 271 A C 0.015 177.639 177.584 0.067 0.000 1.207 271 A CA 1.723 53.794 52.037 0.056 0.000 0.622 271 A CB -0.434 18.574 19.000 0.012 0.000 0.846 271 A HN 0.873 nan 8.150 nan 0.000 0.447 272 D N -0.692 119.751 120.400 0.070 0.000 2.479 272 D HA 0.479 5.118 4.640 -0.002 0.000 0.247 272 D C -0.555 175.902 176.300 0.262 0.000 1.119 272 D CA 0.141 54.243 54.000 0.170 0.000 0.922 272 D CB 1.049 41.868 40.800 0.033 0.000 1.014 272 D HN 0.275 nan 8.370 nan 0.000 0.510 273 S N 0.923 116.697 115.700 0.122 0.000 2.638 273 S HA 0.294 4.763 4.470 -0.002 0.000 0.302 273 S C 0.325 175.023 174.600 0.164 0.000 1.096 273 S CA -0.573 57.668 58.200 0.067 0.000 0.953 273 S CB 0.742 63.965 63.200 0.038 0.000 1.107 273 S HN 0.289 nan 8.310 nan 0.000 0.503 274 Y N 1.668 122.177 120.300 0.349 0.000 2.352 274 Y HA -0.019 4.530 4.550 -0.002 0.000 0.292 274 Y C 2.458 178.646 175.900 0.480 0.000 1.136 274 Y CA 1.117 59.502 58.100 0.474 0.000 1.227 274 Y CB -0.227 38.479 38.460 0.410 0.000 0.991 274 Y HN 0.634 nan 8.280 nan 0.000 0.545 275 M N 0.998 120.936 119.600 0.563 0.000 2.108 275 M HA -0.183 4.295 4.480 -0.002 0.000 0.257 275 M C -1.111 175.225 176.300 0.060 0.000 1.071 275 M CA 2.003 57.525 55.300 0.370 0.000 1.093 275 M CB -1.560 31.278 32.600 0.396 0.000 1.345 275 M HN 0.053 nan 8.290 nan 0.000 0.403 276 P HA -0.084 nan 4.420 nan 0.000 0.239 276 P C -0.453 176.379 177.300 -0.781 0.000 1.184 276 P CA 1.163 63.732 63.100 -0.885 0.000 0.760 276 P CB -0.362 30.261 31.700 -1.796 0.000 0.884 277 Y N -1.310 118.973 120.300 -0.029 0.000 2.672 277 Y HA 0.256 4.805 4.550 -0.002 0.000 0.272 277 Y C 1.665 177.585 175.900 0.033 0.000 1.055 277 Y CA -0.692 57.364 58.100 -0.073 0.000 1.151 277 Y CB -0.776 37.494 38.460 -0.316 0.000 1.190 277 Y HN -0.161 nan 8.280 nan 0.000 0.574 278 L N -1.791 119.522 121.223 0.149 0.000 2.083 278 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 278 L C 1.917 178.793 176.870 0.010 0.000 1.083 278 L CA 1.643 56.539 54.840 0.093 0.000 0.752 278 L CB -0.181 41.919 42.059 0.068 0.000 0.899 278 L HN 0.329 nan 8.230 nan 0.000 0.433 279 I N 0.767 121.351 120.570 0.023 0.000 2.333 279 I HA -0.160 4.009 4.170 -0.002 0.000 0.246 279 I C 2.067 178.221 176.117 0.062 0.000 1.106 279 I CA 1.328 62.648 61.300 0.033 0.000 1.411 279 I CB -0.345 37.718 38.000 0.104 0.000 1.082 279 I HN 0.248 nan 8.210 nan 0.000 0.420 280 D N 0.345 120.779 120.400 0.057 0.000 2.084 280 D HA -0.197 4.442 4.640 -0.002 0.000 0.194 280 D C 1.981 178.244 176.300 -0.062 0.000 0.990 280 D CA 1.604 55.590 54.000 -0.023 0.000 0.826 280 D CB -0.328 40.392 40.800 -0.134 0.000 0.971 280 D HN 0.315 nan 8.370 nan 0.000 0.453 281 F N 0.106 120.057 119.950 0.002 0.000 2.604 281 F HA 0.147 4.673 4.527 -0.002 0.000 0.298 281 F C 2.039 177.713 175.800 -0.211 0.000 1.131 281 F CA 0.799 58.742 58.000 -0.096 0.000 1.457 281 F CB -0.249 38.692 39.000 -0.098 0.000 1.095 281 F HN 0.092 nan 8.300 nan 0.000 0.574 282 G N -0.102 108.683 108.800 -0.025 0.000 2.157 282 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.248 282 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.248 282 G C 1.119 175.807 174.900 -0.353 0.000 0.979 282 G CA 0.361 45.388 45.100 -0.121 0.000 0.650 282 G HN 0.392 nan 8.290 nan 0.000 0.529 283 L N -0.049 120.865 121.223 -0.514 0.000 2.362 283 L HA 0.303 4.642 4.340 -0.002 0.000 0.219 283 L C 1.350 178.040 176.870 -0.301 0.000 1.134 283 L CA 1.332 55.715 54.840 -0.762 0.000 0.807 283 L CB -0.163 41.523 42.059 -0.623 0.000 0.927 283 L HN 0.388 nan 8.230 nan 0.000 0.447 284 S N -1.505 114.079 115.700 -0.193 0.000 2.550 284 S HA 0.377 4.846 4.470 -0.002 0.000 0.270 284 S C 0.421 174.949 174.600 -0.121 0.000 1.145 284 S CA -0.107 58.000 58.200 -0.154 0.000 0.852 284 S CB 1.826 64.897 63.200 -0.214 0.000 1.119 284 S HN 0.135 nan 8.310 nan 0.000 0.465 285 S N 2.313 117.950 115.700 -0.106 0.000 2.520 285 S HA 0.443 4.912 4.470 -0.002 0.000 0.219 285 S C 0.011 174.573 174.600 -0.062 0.000 1.028 285 S CA -0.278 57.903 58.200 -0.031 0.000 0.921 285 S CB -0.111 63.103 63.200 0.023 0.000 0.844 285 S HN 0.561 nan 8.310 nan 0.000 0.495 286 K N 1.920 122.167 120.400 -0.254 0.000 2.616 286 K HA 0.413 4.732 4.320 -0.002 0.000 0.241 286 K C -1.180 174.951 176.600 -0.782 0.000 0.961 286 K CA -0.087 55.946 56.287 -0.424 0.000 0.942 286 K CB 1.851 34.297 32.500 -0.089 0.000 1.153 286 K HN 0.127 nan 8.250 nan 0.000 0.452 287 S N 2.922 117.664 115.700 -1.597 0.000 2.510 287 S HA 0.164 4.633 4.470 -0.002 0.000 0.279 287 S C -1.687 172.433 174.600 -0.800 0.000 1.284 287 S CA -1.474 55.995 58.200 -1.217 0.000 1.059 287 S CB 0.594 62.843 63.200 -1.585 0.000 0.901 287 S HN 0.321 nan 8.310 nan 0.000 0.491 288 P HA 0.008 nan 4.420 nan 0.000 0.226 288 P C -0.349 176.547 177.300 -0.673 0.000 1.153 288 P CA 0.984 63.537 63.100 -0.913 0.000 0.777 288 P CB -0.000 30.808 31.700 -1.486 0.000 0.794 289 Y N -4.216 116.022 120.300 -0.103 0.000 2.584 289 Y HA 0.229 4.778 4.550 -0.002 0.000 0.254 289 Y C 0.800 176.812 175.900 0.187 0.000 1.177 289 Y CA -1.321 56.813 58.100 0.056 0.000 1.216 289 Y CB -0.726 37.782 38.460 0.081 0.000 1.172 289 Y HN -0.141 nan 8.280 nan 0.000 0.529 290 W N 1.393 122.762 121.300 0.114 0.000 2.193 290 W HA 0.075 4.734 4.660 -0.001 0.000 0.338 290 W C 1.416 177.992 176.519 0.094 0.000 1.310 290 W CA -0.244 57.154 57.345 0.089 0.000 1.243 290 W CB 0.691 30.168 29.460 0.028 0.000 1.165 290 W HN -0.010 nan 8.180 nan 0.000 0.566 291 S N 1.571 117.445 115.700 0.290 0.000 2.399 291 S HA -0.163 4.306 4.470 -0.002 0.000 0.231 291 S C 1.866 176.498 174.600 0.054 0.000 1.022 291 S CA 1.402 59.683 58.200 0.135 0.000 0.983 291 S CB -0.357 62.765 63.200 -0.129 0.000 0.803 291 S HN 0.505 nan 8.310 nan 0.000 0.480 292 V N -0.173 119.766 119.914 0.041 0.000 2.809 292 V HA 0.051 4.169 4.120 -0.002 0.000 0.256 292 V C 1.548 177.699 176.094 0.095 0.000 1.080 292 V CA 1.121 63.428 62.300 0.012 0.000 1.102 292 V CB -0.478 31.297 31.823 -0.081 0.000 0.705 292 V HN 0.217 nan 8.190 nan 0.000 0.475 293 K N 1.304 121.812 120.400 0.181 0.000 2.393 293 K HA 0.182 4.501 4.320 -0.002 0.000 0.193 293 K C -0.028 176.644 176.600 0.120 0.000 1.026 293 K CA 0.401 56.773 56.287 0.143 0.000 1.064 293 K CB -0.258 32.325 32.500 0.139 0.000 0.833 293 K HN 0.676 nan 8.250 nan 0.000 0.521 294 N N 0.905 119.708 118.700 0.172 0.000 2.765 294 N HA 0.131 4.870 4.740 -0.002 0.000 0.277 294 N C -2.399 173.277 175.510 0.276 0.000 1.750 294 N CA -1.171 52.013 53.050 0.224 0.000 0.827 294 N CB 1.511 40.181 38.487 0.305 0.000 1.200 294 N HN -0.159 nan 8.380 nan 0.000 0.494 295 P HA -0.099 nan 4.420 nan 0.000 0.215 295 P C 1.259 178.701 177.300 0.238 0.000 1.157 295 P CA 0.904 64.106 63.100 0.170 0.000 0.859 295 P CB 0.344 32.084 31.700 0.068 0.000 0.786 296 A N -0.601 122.328 122.820 0.182 0.000 1.877 296 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 296 A C 2.165 179.956 177.584 0.346 0.000 1.186 296 A CA 1.532 53.684 52.037 0.192 0.000 0.620 296 A CB -1.934 17.119 19.000 0.089 0.000 0.822 296 A HN 0.173 nan 8.150 nan 0.000 0.443 297 F N 0.317 120.401 119.950 0.223 0.000 2.161 297 F HA -0.207 4.319 4.527 -0.002 0.000 0.300 297 F C 2.103 178.135 175.800 0.386 0.000 1.089 297 F CA 2.289 60.470 58.000 0.302 0.000 1.282 297 F CB -0.608 38.503 39.000 0.184 0.000 1.010 297 F HN 0.502 nan 8.300 nan 0.000 0.485 298 H N -0.646 118.503 119.070 0.132 0.000 2.267 298 H HA -0.241 4.313 4.556 -0.002 0.000 0.297 298 H C 2.148 177.490 175.328 0.024 0.000 1.080 298 H CA 2.609 58.670 56.048 0.022 0.000 1.278 298 H CB -0.940 28.916 29.762 0.157 0.000 1.365 298 H HN 0.343 nan 8.280 nan 0.000 0.489 299 F N -0.276 119.724 119.950 0.082 0.000 2.043 299 F HA -0.281 4.245 4.527 -0.002 0.000 0.297 299 F C 2.343 178.140 175.800 -0.005 0.000 1.121 299 F CA 2.208 60.221 58.000 0.022 0.000 1.199 299 F CB -0.905 38.144 39.000 0.081 0.000 0.968 299 F HN 0.406 nan 8.300 nan 0.000 0.478 300 W N 1.350 122.694 121.300 0.073 0.000 2.318 300 W HA -0.122 4.536 4.660 -0.002 0.000 0.313 300 W C 2.364 178.772 176.519 -0.184 0.000 1.221 300 W CA 2.565 59.902 57.345 -0.014 0.000 1.266 300 W CB -1.101 28.417 29.460 0.097 0.000 1.150 300 W HN 0.114 nan 8.180 nan 0.000 0.496 301 G N -0.351 108.226 108.800 -0.372 0.000 2.414 301 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.215 301 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.215 301 G C 1.418 175.996 174.900 -0.537 0.000 1.188 301 G CA 1.110 45.807 45.100 -0.673 0.000 0.783 301 G HN 0.289 nan 8.290 nan 0.000 0.537 302 Q N -0.315 119.193 119.800 -0.488 0.000 2.119 302 Q HA 0.017 4.356 4.340 -0.002 0.000 0.201 302 Q C 2.568 178.351 176.000 -0.362 0.000 0.972 302 Q CA 0.612 56.178 55.803 -0.394 0.000 0.847 302 Q CB -0.490 27.963 28.738 -0.475 0.000 0.903 302 Q HN 0.447 nan 8.270 nan 0.000 0.433 303 L N 0.728 121.676 121.223 -0.458 0.000 2.046 303 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 303 L C 2.063 178.746 176.870 -0.313 0.000 1.077 303 L CA 1.907 56.513 54.840 -0.390 0.000 0.747 303 L CB -0.910 40.838 42.059 -0.520 0.000 0.896 303 L HN 0.108 nan 8.230 nan 0.000 0.432 304 T N -0.133 114.154 114.554 -0.445 0.000 2.746 304 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 304 T C 1.918 176.379 174.700 -0.397 0.000 1.039 304 T CA 1.326 63.145 62.100 -0.470 0.000 1.142 304 T CB -0.560 67.880 68.868 -0.713 0.000 0.866 304 T HN 0.524 nan 8.240 nan 0.000 0.444 305 A N 1.360 123.961 122.820 -0.365 0.000 1.883 305 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 305 A C 2.257 179.730 177.584 -0.185 0.000 1.186 305 A CA 1.480 53.351 52.037 -0.277 0.000 0.624 305 A CB -0.916 17.988 19.000 -0.161 0.000 0.822 305 A HN 0.408 nan 8.150 nan 0.000 0.444 306 L N -0.122 121.007 121.223 -0.156 0.000 1.989 306 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 306 L C 2.266 179.074 176.870 -0.104 0.000 1.071 306 L CA 1.905 56.683 54.840 -0.103 0.000 0.749 306 L CB -0.498 41.511 42.059 -0.084 0.000 0.890 306 L HN 0.409 nan 8.230 nan 0.000 0.431 307 L N -0.974 120.180 121.223 -0.114 0.000 2.353 307 L HA -0.166 4.172 4.340 -0.002 0.000 0.220 307 L C 1.643 178.453 176.870 -0.099 0.000 1.133 307 L CA 0.626 55.407 54.840 -0.098 0.000 0.798 307 L CB -0.376 41.638 42.059 -0.076 0.000 0.922 307 L HN 0.279 nan 8.230 nan 0.000 0.445 308 L N 0.330 121.463 121.223 -0.150 0.000 2.783 308 L HA 0.195 4.533 4.340 -0.002 0.000 0.236 308 L C 0.124 176.910 176.870 -0.141 0.000 1.225 308 L CA -0.314 54.433 54.840 -0.156 0.000 1.026 308 L CB 0.021 41.927 42.059 -0.254 0.000 1.314 308 L HN 0.226 nan 8.230 nan 0.000 0.489 309 R N -0.993 119.435 120.500 -0.119 0.000 3.407 309 R HA -0.134 4.205 4.340 -0.002 0.000 0.277 309 R C 0.197 176.456 176.300 -0.067 0.000 1.119 309 R CA 0.526 56.570 56.100 -0.094 0.000 0.750 309 R CB -2.692 27.553 30.300 -0.091 0.000 1.258 309 R HN 0.320 nan 8.270 nan 0.000 0.432 310 S N 0.271 115.939 115.700 -0.053 0.000 2.549 310 S HA 0.253 4.722 4.470 -0.002 0.000 0.279 310 S C 1.705 176.314 174.600 0.015 0.000 1.321 310 S CA 0.383 58.596 58.200 0.023 0.000 1.054 310 S CB 1.087 64.349 63.200 0.105 0.000 0.899 310 S HN 0.416 nan 8.310 nan 0.000 0.497 311 T N 3.218 117.789 114.554 0.030 0.000 3.067 311 T HA 0.101 4.450 4.350 -0.002 0.000 0.261 311 T C 1.528 176.212 174.700 -0.027 0.000 1.110 311 T CA 0.283 62.382 62.100 -0.003 0.000 1.113 311 T CB -0.086 68.780 68.868 -0.002 0.000 0.917 311 T HN 0.685 nan 8.240 nan 0.000 0.499 312 R N 0.950 121.420 120.500 -0.050 0.000 2.105 312 R HA 0.450 4.789 4.340 -0.002 0.000 0.214 312 R C 2.901 179.146 176.300 -0.090 0.000 1.091 312 R CA 0.791 56.814 56.100 -0.127 0.000 1.007 312 R CB -0.418 29.674 30.300 -0.348 0.000 0.912 312 R HN 0.406 nan 8.270 nan 0.000 0.450 313 A N 1.923 124.708 122.820 -0.058 0.000 2.067 313 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 313 A C 1.879 179.431 177.584 -0.053 0.000 1.158 313 A CA 0.856 52.853 52.037 -0.067 0.000 0.661 313 A CB -0.287 18.674 19.000 -0.064 0.000 0.801 313 A HN 0.138 nan 8.150 nan 0.000 0.452 314 R N 0.403 120.882 120.500 -0.035 0.000 2.113 314 R HA -0.150 4.189 4.340 -0.002 0.000 0.244 314 R C 0.445 176.741 176.300 -0.007 0.000 1.142 314 R CA 1.593 57.681 56.100 -0.020 0.000 0.953 314 R CB -0.820 29.470 30.300 -0.017 0.000 0.860 314 R HN 0.464 nan 8.270 nan 0.000 0.438 315 N N 0.520 119.215 118.700 -0.008 0.000 2.268 315 N HA 0.128 4.867 4.740 -0.002 0.000 0.204 315 N C -0.251 175.274 175.510 0.026 0.000 1.124 315 N CA 0.137 53.191 53.050 0.007 0.000 0.838 315 N CB 0.535 39.021 38.487 -0.001 0.000 0.994 315 N HN 0.192 nan 8.380 nan 0.000 0.489 316 A N 1.307 124.143 122.820 0.026 0.000 2.425 316 A HA 0.319 4.638 4.320 -0.002 0.000 0.249 316 A C 0.259 177.929 177.584 0.145 0.000 1.084 316 A CA -0.492 51.597 52.037 0.086 0.000 0.781 316 A CB 0.226 19.234 19.000 0.013 0.000 1.019 316 A HN 0.293 nan 8.150 nan 0.000 0.490 317 R N 2.048 122.676 120.500 0.212 0.000 2.489 317 R HA 0.242 4.581 4.340 -0.002 0.000 0.287 317 R C 0.106 176.557 176.300 0.252 0.000 1.053 317 R CA -0.124 56.077 56.100 0.169 0.000 1.036 317 R CB 0.193 30.540 30.300 0.078 0.000 0.966 317 R HN 0.704 nan 8.270 nan 0.000 0.432 318 Q N 4.317 124.241 119.800 0.207 0.000 2.307 318 Q HA 0.196 4.535 4.340 -0.002 0.000 0.259 318 Q C -2.043 174.094 176.000 0.230 0.000 0.998 318 Q CA -2.065 53.904 55.803 0.278 0.000 0.923 318 Q CB 0.741 29.617 28.738 0.230 0.000 1.196 318 Q HN 0.479 nan 8.270 nan 0.000 0.416 319 P HA 0.081 nan 4.420 nan 0.000 0.273 319 P C -1.020 176.373 177.300 0.155 0.000 1.250 319 P CA -0.178 63.009 63.100 0.146 0.000 0.793 319 P CB 0.659 32.433 31.700 0.123 0.000 1.011 320 D N 0.038 120.490 120.400 0.085 0.000 2.268 320 D HA 0.161 4.799 4.640 -0.002 0.000 0.249 320 D C -0.298 175.990 176.300 -0.019 0.000 1.008 320 D CA 0.080 54.136 54.000 0.093 0.000 0.939 320 D CB 0.265 41.102 40.800 0.062 0.000 1.170 320 D HN 0.347 nan 8.370 nan 0.000 0.468 321 D N 0.224 120.599 120.400 -0.042 0.000 2.699 321 D HA -0.157 4.482 4.640 -0.002 0.000 0.239 321 D C -0.143 176.010 176.300 -0.245 0.000 1.136 321 D CA 0.710 54.639 54.000 -0.118 0.000 0.668 321 D CB -1.481 39.287 40.800 -0.053 0.000 1.060 321 D HN 0.422 nan 8.370 nan 0.000 0.429 322 I N -4.211 116.038 120.570 -0.534 0.000 3.145 322 I HA 0.470 4.639 4.170 -0.002 0.000 0.313 322 I C 0.162 175.837 176.117 -0.736 0.000 1.122 322 I CA -1.228 59.730 61.300 -0.571 0.000 0.987 322 I CB 1.710 39.370 38.000 -0.568 0.000 1.236 322 I HN -0.297 nan 8.210 nan 0.000 0.453 323 E N 2.023 121.955 120.200 -0.448 0.000 1.852 323 E HA 0.104 4.453 4.350 -0.002 0.000 0.276 323 E C -0.353 176.070 176.600 -0.295 0.000 1.163 323 E CA -0.068 56.158 56.400 -0.289 0.000 1.117 323 E CB -0.064 29.565 29.700 -0.118 0.000 1.124 323 E HN 0.518 nan 8.360 nan 0.000 0.458 324 Y N 0.872 121.038 120.300 -0.224 0.000 2.069 324 Y HA -0.351 4.198 4.550 -0.002 0.000 0.278 324 Y C 2.990 178.900 175.900 0.017 0.000 1.175 324 Y CA 1.844 59.757 58.100 -0.312 0.000 1.134 324 Y CB -1.157 37.166 38.460 -0.229 0.000 0.965 324 Y HN 0.470 nan 8.280 nan 0.000 0.498 325 T N -3.173 111.522 114.554 0.235 0.000 2.652 325 T HA -0.235 4.114 4.350 -0.002 0.000 0.267 325 T C 2.140 176.978 174.700 0.230 0.000 1.039 325 T CA 1.867 64.109 62.100 0.238 0.000 1.153 325 T CB -1.055 67.919 68.868 0.177 0.000 0.863 325 T HN 0.266 nan 8.240 nan 0.000 0.428 326 S N 1.647 117.446 115.700 0.165 0.000 2.370 326 S HA 0.074 4.543 4.470 -0.002 0.000 0.226 326 S C 2.013 176.745 174.600 0.220 0.000 1.033 326 S CA 1.339 59.639 58.200 0.166 0.000 1.011 326 S CB -0.598 62.661 63.200 0.098 0.000 0.852 326 S HN 0.466 nan 8.310 nan 0.000 0.457 327 L N 1.111 122.479 121.223 0.242 0.000 2.156 327 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 327 L C 2.943 180.135 176.870 0.536 0.000 1.095 327 L CA 1.503 56.577 54.840 0.390 0.000 0.770 327 L CB -1.176 41.131 42.059 0.412 0.000 0.914 327 L HN 0.465 nan 8.230 nan 0.000 0.439 328 T N -3.814 111.061 114.554 0.535 0.000 2.812 328 T HA -0.148 4.201 4.350 -0.002 0.000 0.264 328 T C 1.871 176.827 174.700 0.426 0.000 1.042 328 T CA 1.611 64.024 62.100 0.521 0.000 1.140 328 T CB -0.588 68.629 68.868 0.583 0.000 0.870 328 T HN 0.180 nan 8.240 nan 0.000 0.445 329 T N 2.334 117.106 114.554 0.364 0.000 2.665 329 T HA -0.024 4.325 4.350 -0.002 0.000 0.268 329 T C 2.424 177.257 174.700 0.221 0.000 1.035 329 T CA 1.633 63.911 62.100 0.295 0.000 1.151 329 T CB -0.992 68.053 68.868 0.294 0.000 0.862 329 T HN 0.634 nan 8.240 nan 0.000 0.438 330 A N 1.479 124.464 122.820 0.275 0.000 1.858 330 A HA 0.094 4.413 4.320 -0.002 0.000 0.216 330 A C 2.694 180.536 177.584 0.430 0.000 1.190 330 A CA 1.953 54.186 52.037 0.327 0.000 0.617 330 A CB -1.472 17.744 19.000 0.361 0.000 0.827 330 A HN 0.520 nan 8.150 nan 0.000 0.443 331 G N -0.351 108.710 108.800 0.435 0.000 2.442 331 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.219 331 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.219 331 G C 1.484 176.428 174.900 0.074 0.000 1.141 331 G CA 1.257 46.449 45.100 0.153 0.000 0.763 331 G HN 0.494 nan 8.290 nan 0.000 0.554 332 L N -0.001 121.304 121.223 0.138 0.000 2.046 332 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 332 L C 2.485 179.367 176.870 0.019 0.000 1.077 332 L CA 1.468 56.340 54.840 0.053 0.000 0.747 332 L CB -0.523 41.597 42.059 0.102 0.000 0.896 332 L HN 0.191 nan 8.230 nan 0.000 0.432 333 L N -1.805 119.452 121.223 0.056 0.000 2.109 333 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 333 L C 2.321 179.164 176.870 -0.044 0.000 1.086 333 L CA 1.636 56.506 54.840 0.049 0.000 0.760 333 L CB -0.990 41.054 42.059 -0.024 0.000 0.910 333 L HN 0.401 nan 8.230 nan 0.000 0.437 334 Y N 0.427 120.591 120.300 -0.228 0.000 2.133 334 Y HA -0.161 4.388 4.550 -0.002 0.000 0.287 334 Y C 2.463 177.952 175.900 -0.684 0.000 1.134 334 Y CA 1.277 58.970 58.100 -0.679 0.000 1.133 334 Y CB -1.059 37.165 38.460 -0.393 0.000 0.987 334 Y HN 0.236 nan 8.280 nan 0.000 0.502 335 A N -0.164 122.405 122.820 -0.418 0.000 1.884 335 A HA -0.326 3.993 4.320 -0.002 0.000 0.219 335 A C 2.252 179.555 177.584 -0.469 0.000 1.197 335 A CA 2.111 53.886 52.037 -0.437 0.000 0.637 335 A CB -1.841 17.030 19.000 -0.215 0.000 0.827 335 A HN 0.641 nan 8.150 nan 0.000 0.450 336 Y N 0.576 120.535 120.300 -0.568 0.000 2.128 336 Y HA -0.168 4.380 4.550 -0.002 0.000 0.284 336 Y C 2.733 178.162 175.900 -0.785 0.000 1.154 336 Y CA 1.350 59.006 58.100 -0.740 0.000 1.149 336 Y CB -0.734 37.473 38.460 -0.422 0.000 0.976 336 Y HN 0.334 nan 8.280 nan 0.000 0.505 337 A N -0.696 121.532 122.820 -0.986 0.000 1.883 337 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 337 A C 2.385 179.478 177.584 -0.818 0.000 1.186 337 A CA 2.308 53.490 52.037 -1.427 0.000 0.624 337 A CB -1.380 16.489 19.000 -1.884 0.000 0.822 337 A HN 0.317 nan 8.150 nan 0.000 0.444 338 V N -0.013 119.464 119.914 -0.728 0.000 2.287 338 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 338 V C 2.813 178.663 176.094 -0.406 0.000 1.053 338 V CA 2.084 64.068 62.300 -0.526 0.000 1.027 338 V CB -1.578 29.886 31.823 -0.599 0.000 0.646 338 V HN 0.619 nan 8.190 nan 0.000 0.447 339 G N -0.613 107.910 108.800 -0.462 0.000 2.422 339 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 339 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 339 G C 1.722 176.430 174.900 -0.321 0.000 1.140 339 G CA 1.095 46.005 45.100 -0.317 0.000 0.775 339 G HN 0.548 nan 8.290 nan 0.000 0.545 340 S N 0.221 115.626 115.700 -0.493 0.000 2.489 340 S HA 0.091 4.559 4.470 -0.002 0.000 0.228 340 S C 1.053 175.540 174.600 -0.190 0.000 0.995 340 S CA 0.276 58.254 58.200 -0.369 0.000 0.934 340 S CB 0.285 63.177 63.200 -0.514 0.000 0.771 340 S HN 0.182 nan 8.310 nan 0.000 0.522 341 S N 2.021 117.615 115.700 -0.178 0.000 2.150 341 S HA 0.625 5.094 4.470 -0.002 0.000 0.171 341 S C -0.010 174.535 174.600 -0.091 0.000 1.620 341 S CA -0.760 57.387 58.200 -0.088 0.000 1.190 341 S CB 0.829 64.015 63.200 -0.024 0.000 1.102 341 S HN 0.480 nan 8.310 nan 0.000 0.464 342 A N 1.826 124.599 122.820 -0.078 0.000 2.425 342 A HA 0.285 4.604 4.320 -0.002 0.000 0.242 342 A C 1.061 178.617 177.584 -0.046 0.000 1.077 342 A CA -0.344 51.654 52.037 -0.065 0.000 0.781 342 A CB 0.212 19.179 19.000 -0.053 0.000 1.020 342 A HN 0.615 nan 8.150 nan 0.000 0.494 343 D N 0.612 120.986 120.400 -0.044 0.000 2.119 343 D HA -0.117 4.521 4.640 -0.002 0.000 0.199 343 D C 0.237 176.521 176.300 -0.026 0.000 0.987 343 D CA 1.106 55.087 54.000 -0.032 0.000 0.858 343 D CB -0.266 40.515 40.800 -0.033 0.000 1.008 343 D HN 0.431 nan 8.370 nan 0.000 0.450 344 L N 0.317 121.524 121.223 -0.027 0.000 3.521 344 L HA -0.186 4.153 4.340 -0.002 0.000 0.653 344 L C -0.539 176.317 176.870 -0.023 0.000 1.077 344 L CA 0.187 55.012 54.840 -0.024 0.000 1.144 344 L CB -1.949 40.095 42.059 -0.024 0.000 1.447 344 L HN 0.303 nan 8.230 nan 0.000 0.811 345 A N 3.511 126.315 122.820 -0.025 0.000 2.520 345 A HA 0.561 4.880 4.320 -0.002 0.000 0.298 345 A C -0.113 177.450 177.584 -0.034 0.000 1.051 345 A CA -0.574 51.445 52.037 -0.030 0.000 0.690 345 A CB 1.702 20.684 19.000 -0.031 0.000 1.281 345 A HN 0.529 nan 8.150 nan 0.000 0.402 346 Q N 0.487 120.267 119.800 -0.034 0.000 2.330 346 Q HA 0.116 4.455 4.340 -0.002 0.000 0.279 346 Q C 0.130 176.083 176.000 -0.079 0.000 1.024 346 Q CA 0.222 56.006 55.803 -0.030 0.000 0.900 346 Q CB 0.549 29.274 28.738 -0.021 0.000 1.221 346 Q HN 0.711 nan 8.270 nan 0.000 0.396 347 Q N 2.756 122.491 119.800 -0.108 0.000 2.423 347 Q HA 0.183 4.522 4.340 -0.002 0.000 0.231 347 Q C -0.518 175.093 176.000 -0.648 0.000 0.894 347 Q CA 0.689 56.265 55.803 -0.379 0.000 0.938 347 Q CB 0.844 29.321 28.738 -0.434 0.000 1.079 347 Q HN 0.494 nan 8.270 nan 0.000 0.552 348 F N 0.199 120.148 119.950 -0.002 0.000 2.599 348 F HA 0.495 5.021 4.527 -0.002 0.000 0.311 348 F C -0.041 175.759 175.800 0.000 0.000 1.076 348 F CA -1.248 56.752 58.000 -0.000 0.000 0.937 348 F CB 1.724 40.723 39.000 -0.003 0.000 1.282 348 F HN -0.027 nan 8.300 nan 0.000 0.460 349 C N -0.272 119.145 119.300 0.194 0.000 3.171 349 C HA 0.818 5.277 4.460 -0.002 0.000 0.308 349 C C 0.134 175.177 174.990 0.089 0.000 1.334 349 C CA -0.494 58.590 59.018 0.109 0.000 1.473 349 C CB 1.203 28.986 27.740 0.072 0.000 1.866 349 C HN 0.713 nan 8.230 nan 0.000 0.465 350 V N 1.344 121.293 119.914 0.059 0.000 3.212 350 V HA 0.438 4.557 4.120 -0.002 0.000 0.244 350 V C 1.759 177.875 176.094 0.036 0.000 1.151 350 V CA 1.710 64.035 62.300 0.042 0.000 1.119 350 V CB 0.428 32.267 31.823 0.028 0.000 0.838 350 V HN 1.274 nan 8.190 nan 0.000 0.470 351 G N 0.015 108.838 108.800 0.038 0.000 2.593 351 G HA2 0.099 4.058 3.960 -0.002 0.000 0.189 351 G HA3 0.099 4.058 3.960 -0.002 0.000 0.189 351 G C -0.267 174.661 174.900 0.047 0.000 1.560 351 G CA 0.474 45.596 45.100 0.037 0.000 0.648 351 G HN 0.496 nan 8.290 nan 0.000 1.097 352 D N 1.352 121.780 120.400 0.048 0.000 2.498 352 D HA 0.431 5.070 4.640 -0.002 0.000 0.247 352 D C -1.077 175.252 176.300 0.050 0.000 1.070 352 D CA -0.570 53.467 54.000 0.062 0.000 0.842 352 D CB 2.174 43.007 40.800 0.054 0.000 1.361 352 D HN 0.244 nan 8.370 nan 0.000 0.484 353 N N 0.536 119.278 118.700 0.071 0.000 2.380 353 N HA 0.234 4.973 4.740 -0.002 0.000 0.290 353 N C -0.773 174.708 175.510 -0.050 0.000 1.236 353 N CA -0.824 52.245 53.050 0.031 0.000 0.780 353 N CB 2.140 40.659 38.487 0.053 0.000 1.438 353 N HN 0.341 nan 8.380 nan 0.000 0.491 354 K N 0.807 121.131 120.400 -0.127 0.000 2.201 354 K HA 0.150 4.469 4.320 -0.002 0.000 0.278 354 K C -0.944 175.535 176.600 -0.201 0.000 1.027 354 K CA -0.286 55.812 56.287 -0.316 0.000 0.909 354 K CB 0.209 32.584 32.500 -0.208 0.000 1.062 354 K HN 0.757 nan 8.250 nan 0.000 0.465 355 Y N 0.901 121.199 120.300 -0.005 0.000 2.699 355 Y HA 0.168 4.717 4.550 -0.002 0.000 0.282 355 Y C 0.191 176.088 175.900 -0.005 0.000 1.058 355 Y CA -1.055 57.041 58.100 -0.006 0.000 1.194 355 Y CB -0.303 38.154 38.460 -0.005 0.000 1.193 355 Y HN 0.667 nan 8.280 nan 0.000 0.562 356 T N 2.607 117.181 114.554 0.034 0.000 2.980 356 T HA -0.192 4.157 4.350 -0.002 0.000 0.455 356 T C -1.088 173.665 174.700 0.088 0.000 0.775 356 T CA 0.360 62.481 62.100 0.036 0.000 2.318 356 T CB -0.440 68.444 68.868 0.028 0.000 1.636 356 T HN 0.507 nan 8.240 nan 0.000 0.543 357 P HA -0.113 nan 4.420 nan 0.000 0.217 357 P C 1.072 178.427 177.300 0.092 0.000 0.848 357 P CA 1.592 64.777 63.100 0.141 0.000 1.049 357 P CB 0.154 31.904 31.700 0.083 0.000 0.690 358 D N -3.552 116.881 120.400 0.056 0.000 3.018 358 D HA 0.023 4.662 4.640 -0.002 0.000 0.198 358 D C -0.278 176.037 176.300 0.025 0.000 1.474 358 D CA -0.078 53.945 54.000 0.038 0.000 1.429 358 D CB -0.264 40.557 40.800 0.034 0.000 1.289 358 D HN 0.074 nan 8.370 nan 0.000 0.310 359 D N 1.561 121.973 120.400 0.020 0.000 2.389 359 D HA 0.085 4.724 4.640 -0.002 0.000 0.263 359 D C 0.833 177.139 176.300 0.010 0.000 1.255 359 D CA 0.603 54.611 54.000 0.013 0.000 0.914 359 D CB 1.060 41.866 40.800 0.011 0.000 1.116 359 D HN 0.150 nan 8.370 nan 0.000 0.502 360 S N -0.156 115.548 115.700 0.007 0.000 2.551 360 S HA 0.047 4.516 4.470 -0.002 0.000 0.276 360 S C 0.969 175.568 174.600 -0.003 0.000 1.051 360 S CA -0.365 57.836 58.200 0.003 0.000 1.377 360 S CB 0.853 64.057 63.200 0.007 0.000 1.208 360 S HN 0.335 nan 8.310 nan 0.000 0.656 361 T N 0.814 115.367 114.554 -0.001 0.000 3.434 361 T HA 0.355 4.704 4.350 -0.002 0.000 0.279 361 T C 0.913 175.611 174.700 -0.003 0.000 0.955 361 T CA 0.340 62.436 62.100 -0.006 0.000 1.048 361 T CB 0.156 69.022 68.868 -0.004 0.000 1.186 361 T HN 0.443 nan 8.240 nan 0.000 0.485 362 G N 0.811 109.612 108.800 0.002 0.000 3.963 362 G HA2 0.515 4.474 3.960 -0.002 0.000 0.315 362 G HA3 0.515 4.474 3.960 -0.002 0.000 0.315 362 G C 0.608 175.512 174.900 0.006 0.000 1.254 362 G CA -0.036 45.066 45.100 0.004 0.000 1.395 362 G HN 0.486 nan 8.290 nan 0.000 0.538 363 G N 0.169 108.972 108.800 0.006 0.000 3.274 363 G HA2 0.298 4.256 3.960 -0.002 0.000 0.250 363 G HA3 0.298 4.256 3.960 -0.002 0.000 0.250 363 G C 0.950 175.855 174.900 0.009 0.000 1.024 363 G CA -0.172 44.932 45.100 0.007 0.000 0.840 363 G HN 0.711 nan 8.290 nan 0.000 0.522 364 L N 0.143 121.372 121.223 0.009 0.000 4.696 364 L HA -0.201 4.138 4.340 -0.002 0.000 0.425 364 L C 1.204 178.083 176.870 0.015 0.000 1.115 364 L CA 0.903 55.751 54.840 0.012 0.000 0.996 364 L CB -2.241 39.825 42.059 0.011 0.000 2.077 364 L HN 0.209 nan 8.230 nan 0.000 0.792 365 T N -1.981 112.582 114.554 0.015 0.000 3.366 365 T HA 0.005 4.354 4.350 -0.002 0.000 0.249 365 T C 1.265 175.979 174.700 0.024 0.000 1.028 365 T CA 0.967 63.078 62.100 0.019 0.000 0.938 365 T CB 0.019 68.896 68.868 0.015 0.000 1.046 365 T HN 0.280 nan 8.240 nan 0.000 0.587 366 T N 2.668 117.237 114.554 0.026 0.000 3.535 366 T HA 0.075 4.424 4.350 -0.002 0.000 0.238 366 T C 0.748 175.484 174.700 0.060 0.000 0.909 366 T CA -0.261 61.860 62.100 0.035 0.000 0.928 366 T CB -0.747 68.137 68.868 0.027 0.000 1.134 366 T HN 0.121 nan 8.240 nan 0.000 0.627 367 N N 2.315 121.053 118.700 0.063 0.000 2.994 367 N HA 0.485 5.224 4.740 -0.002 0.000 0.306 367 N C -0.450 175.135 175.510 0.124 0.000 1.348 367 N CA -0.038 53.064 53.050 0.086 0.000 1.109 367 N CB 0.729 39.254 38.487 0.063 0.000 1.415 367 N HN 0.543 nan 8.380 nan 0.000 0.529 368 A N 0.454 123.363 122.820 0.148 0.000 2.610 368 A HA 0.657 4.976 4.320 -0.002 0.000 0.291 368 A C -2.697 174.947 177.584 0.100 0.000 1.086 368 A CA -0.973 51.150 52.037 0.145 0.000 0.677 368 A CB 1.307 20.341 19.000 0.057 0.000 1.278 368 A HN 0.003 nan 8.150 nan 0.000 0.414 369 P HA 0.457 nan 4.420 nan 0.000 0.274 369 P C -2.685 174.171 177.300 -0.739 0.000 1.246 369 P CA -1.012 61.590 63.100 -0.830 0.000 0.795 369 P CB -0.725 30.433 31.700 -0.903 0.000 1.006 370 P HA 0.085 nan 4.420 nan 0.000 0.269 370 P C 1.208 178.310 177.300 -0.330 0.000 1.209 370 P CA 0.028 62.711 63.100 -0.695 0.000 0.776 370 P CB 0.335 31.436 31.700 -0.998 0.000 0.876 371 Q N 0.982 120.698 119.800 -0.141 0.000 2.079 371 Q HA -0.046 4.293 4.340 -0.002 0.000 0.200 371 Q C 1.341 177.379 176.000 0.064 0.000 0.974 371 Q CA 1.718 57.502 55.803 -0.032 0.000 0.840 371 Q CB -0.447 28.276 28.738 -0.025 0.000 0.898 371 Q HN 0.679 nan 8.270 nan 0.000 0.430 372 G N -0.246 108.623 108.800 0.116 0.000 2.630 372 G HA2 0.254 4.213 3.960 -0.002 0.000 0.223 372 G HA3 0.254 4.213 3.960 -0.002 0.000 0.223 372 G C 0.287 175.411 174.900 0.374 0.000 1.434 372 G CA -0.427 44.784 45.100 0.185 0.000 1.057 372 G HN 0.141 nan 8.290 nan 0.000 0.570 373 R N -0.515 120.190 120.500 0.342 0.000 2.629 373 R HA 0.175 4.514 4.340 -0.002 0.000 0.386 373 R C -0.717 175.936 176.300 0.588 0.000 1.071 373 R CA -0.354 55.994 56.100 0.414 0.000 1.104 373 R CB 0.588 31.012 30.300 0.207 0.000 1.370 373 R HN 0.470 nan 8.270 nan 0.000 0.574 374 D N 0.921 121.606 120.400 0.475 0.000 2.382 374 D HA -0.058 4.581 4.640 -0.002 0.000 0.259 374 D C 1.237 177.713 176.300 0.294 0.000 1.224 374 D CA 0.138 54.321 54.000 0.304 0.000 0.894 374 D CB 1.525 42.431 40.800 0.178 0.000 1.127 374 D HN -0.128 nan 8.370 nan 0.000 0.487 375 V N 4.564 124.387 119.914 -0.152 0.000 2.392 375 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 375 V C 1.917 177.875 176.094 -0.227 0.000 1.059 375 V CA 1.958 63.833 62.300 -0.707 0.000 1.051 375 V CB -0.113 30.878 31.823 -1.386 0.000 0.658 375 V HN 0.598 nan 8.190 nan 0.000 0.455 376 V N 0.108 119.959 119.914 -0.106 0.000 2.407 376 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 376 V C 2.458 178.583 176.094 0.052 0.000 1.055 376 V CA 2.364 64.648 62.300 -0.027 0.000 1.049 376 V CB -0.822 30.987 31.823 -0.023 0.000 0.662 376 V HN 0.641 nan 8.190 nan 0.000 0.455 377 E N -0.978 119.267 120.200 0.075 0.000 2.077 377 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 377 E C 2.065 178.716 176.600 0.086 0.000 0.989 377 E CA 1.696 58.123 56.400 0.044 0.000 0.800 377 E CB -0.223 29.461 29.700 -0.028 0.000 0.746 377 E HN 0.720 nan 8.360 nan 0.000 0.452 378 W N 1.014 122.398 121.300 0.139 0.000 2.388 378 W HA -0.049 4.610 4.660 -0.002 0.000 0.294 378 W C 2.047 178.787 176.519 0.368 0.000 1.212 378 W CA 0.487 58.000 57.345 0.280 0.000 1.271 378 W CB -0.275 29.384 29.460 0.332 0.000 1.126 378 W HN 0.034 nan 8.180 nan 0.000 0.535 379 L N -0.414 121.036 121.223 0.379 0.000 2.083 379 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 379 L C 2.642 179.695 176.870 0.305 0.000 1.083 379 L CA 1.466 56.491 54.840 0.308 0.000 0.752 379 L CB -1.323 40.812 42.059 0.126 0.000 0.899 379 L HN 0.126 nan 8.230 nan 0.000 0.433 380 G N -0.902 108.036 108.800 0.231 0.000 2.402 380 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.216 380 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.216 380 G C 1.300 176.325 174.900 0.208 0.000 1.162 380 G CA 0.453 45.655 45.100 0.169 0.000 0.777 380 G HN 0.518 nan 8.290 nan 0.000 0.539 381 W N 0.479 121.829 121.300 0.083 0.000 2.363 381 W HA 0.029 4.688 4.660 -0.002 0.000 0.296 381 W C 1.954 178.590 176.519 0.195 0.000 1.212 381 W CA 1.050 58.437 57.345 0.071 0.000 1.260 381 W CB -0.255 29.173 29.460 -0.055 0.000 1.131 381 W HN 0.098 nan 8.180 nan 0.000 0.530 382 F N 1.432 121.536 119.950 0.257 0.000 2.259 382 F HA -0.060 4.466 4.527 -0.002 0.000 0.298 382 F C 2.326 178.097 175.800 -0.049 0.000 1.088 382 F CA 1.980 60.028 58.000 0.079 0.000 1.358 382 F CB -0.581 38.616 39.000 0.328 0.000 1.040 382 F HN -0.102 nan 8.300 nan 0.000 0.505 383 E N -0.104 120.091 120.200 -0.009 0.000 2.150 383 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 383 E C 1.542 178.029 176.600 -0.190 0.000 0.985 383 E CA 1.148 57.479 56.400 -0.115 0.000 0.814 383 E CB -0.128 29.568 29.700 -0.006 0.000 0.752 383 E HN 0.420 nan 8.360 nan 0.000 0.466 384 D N 0.506 120.785 120.400 -0.202 0.000 2.264 384 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 384 D C 1.312 177.421 176.300 -0.318 0.000 0.966 384 D CA 0.765 54.626 54.000 -0.231 0.000 0.864 384 D CB 0.023 40.684 40.800 -0.231 0.000 0.933 384 D HN 0.135 nan 8.370 nan 0.000 0.499 385 Q N 0.535 120.059 119.800 -0.459 0.000 2.280 385 Q HA 0.086 4.425 4.340 -0.002 0.000 0.202 385 Q C 0.055 175.818 176.000 -0.394 0.000 0.903 385 Q CA -0.097 55.431 55.803 -0.459 0.000 0.948 385 Q CB -0.231 28.150 28.738 -0.596 0.000 1.058 385 Q HN 0.281 nan 8.270 nan 0.000 0.493 386 N N 1.330 119.825 118.700 -0.341 0.000 2.741 386 N HA -0.240 4.499 4.740 -0.002 0.000 0.251 386 N C -0.551 174.747 175.510 -0.352 0.000 1.112 386 N CA 0.972 53.860 53.050 -0.269 0.000 0.750 386 N CB -0.933 37.447 38.487 -0.178 0.000 1.119 386 N HN 0.437 nan 8.380 nan 0.000 0.561 387 R N -1.619 118.480 120.500 -0.668 0.000 3.770 387 R HA -0.234 4.104 4.340 -0.002 0.000 0.305 387 R C -0.262 175.680 176.300 -0.597 0.000 1.184 387 R CA 1.893 57.407 56.100 -0.976 0.000 0.823 387 R CB -1.586 28.524 30.300 -0.317 0.000 1.285 387 R HN 0.714 nan 8.270 nan 0.000 0.499 388 K N -0.453 119.677 120.400 -0.451 0.000 2.324 388 K HA 0.579 4.898 4.320 -0.002 0.000 0.253 388 K C -2.838 173.787 176.600 0.041 0.000 0.932 388 K CA -2.390 53.859 56.287 -0.063 0.000 0.799 388 K CB 2.239 34.722 32.500 -0.027 0.000 1.154 388 K HN -0.328 nan 8.250 nan 0.000 0.425 389 P HA -0.074 nan 4.420 nan 0.000 0.264 389 P C -0.259 177.107 177.300 0.112 0.000 1.183 389 P CA 0.156 63.415 63.100 0.265 0.000 0.763 389 P CB 0.461 32.304 31.700 0.238 0.000 0.807 390 T N 1.287 115.890 114.554 0.082 0.000 2.813 390 T HA 0.186 4.535 4.350 -0.002 0.000 0.297 390 T C -1.729 172.994 174.700 0.039 0.000 1.036 390 T CA -1.506 60.618 62.100 0.041 0.000 1.044 390 T CB 0.031 68.943 68.868 0.074 0.000 0.993 390 T HN 0.154 nan 8.240 nan 0.000 0.535 391 P HA -0.094 nan 4.420 nan 0.000 0.216 391 P C 1.092 178.426 177.300 0.057 0.000 1.153 391 P CA 1.204 64.336 63.100 0.053 0.000 0.858 391 P CB -0.058 31.676 31.700 0.056 0.000 0.789 392 D N -1.820 118.627 120.400 0.077 0.000 2.178 392 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 392 D C 1.919 178.237 176.300 0.030 0.000 0.980 392 D CA 1.041 55.112 54.000 0.119 0.000 0.842 392 D CB -0.396 40.540 40.800 0.226 0.000 0.948 392 D HN 0.027 nan 8.370 nan 0.000 0.472 393 M N -0.737 118.733 119.600 -0.216 0.000 2.086 393 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 393 M C 1.921 178.152 176.300 -0.116 0.000 1.067 393 M CA 0.964 56.010 55.300 -0.423 0.000 1.116 393 M CB -0.125 32.233 32.600 -0.403 0.000 1.348 393 M HN 0.146 nan 8.290 nan 0.000 0.407 394 M N -0.396 119.183 119.600 -0.035 0.000 2.213 394 M HA -0.192 4.287 4.480 -0.002 0.000 0.263 394 M C 2.035 178.343 176.300 0.013 0.000 1.062 394 M CA 1.658 56.964 55.300 0.010 0.000 1.105 394 M CB -1.210 31.438 32.600 0.080 0.000 1.385 394 M HN 0.242 nan 8.290 nan 0.000 0.417 395 Q N -0.555 119.272 119.800 0.045 0.000 2.083 395 Q HA -0.151 4.188 4.340 -0.002 0.000 0.198 395 Q C 1.945 177.976 176.000 0.052 0.000 0.969 395 Q CA 1.507 57.344 55.803 0.056 0.000 0.838 395 Q CB -0.541 28.245 28.738 0.081 0.000 0.900 395 Q HN 0.525 nan 8.270 nan 0.000 0.436 396 Y N -0.100 120.190 120.300 -0.016 0.000 2.165 396 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 396 Y C 1.923 177.757 175.900 -0.108 0.000 1.155 396 Y CA 1.938 60.034 58.100 -0.006 0.000 1.164 396 Y CB -0.379 38.155 38.460 0.124 0.000 0.978 396 Y HN 0.191 nan 8.280 nan 0.000 0.513 397 A N 0.032 122.780 122.820 -0.121 0.000 1.897 397 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 397 A C 2.120 179.569 177.584 -0.225 0.000 1.181 397 A CA 1.653 53.450 52.037 -0.400 0.000 0.620 397 A CB -0.676 17.621 19.000 -1.173 0.000 0.821 397 A HN 0.434 nan 8.150 nan 0.000 0.443 398 K N 0.388 120.731 120.400 -0.095 0.000 2.044 398 K HA -0.166 4.152 4.320 -0.002 0.000 0.210 398 K C 2.056 178.627 176.600 -0.049 0.000 1.049 398 K CA 2.057 58.348 56.287 0.006 0.000 0.927 398 K CB -0.400 32.119 32.500 0.031 0.000 0.713 398 K HN 0.428 nan 8.250 nan 0.000 0.443 399 R N -0.512 119.921 120.500 -0.112 0.000 2.081 399 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 399 R C 2.286 178.479 176.300 -0.179 0.000 1.131 399 R CA 1.366 57.379 56.100 -0.146 0.000 0.960 399 R CB -0.460 29.722 30.300 -0.197 0.000 0.856 399 R HN 0.371 nan 8.270 nan 0.000 0.436 400 A N 0.335 123.002 122.820 -0.254 0.000 2.119 400 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 400 A C 2.040 179.559 177.584 -0.108 0.000 1.153 400 A CA 1.386 53.284 52.037 -0.233 0.000 0.692 400 A CB -0.046 18.767 19.000 -0.313 0.000 0.799 400 A HN 0.286 nan 8.150 nan 0.000 0.458 401 V N -2.872 117.012 119.914 -0.050 0.000 3.455 401 V HA 0.257 4.375 4.120 -0.002 0.000 0.250 401 V C 1.155 177.249 176.094 -0.001 0.000 1.230 401 V CA 0.329 62.633 62.300 0.007 0.000 1.105 401 V CB -1.132 30.748 31.823 0.096 0.000 0.850 401 V HN 0.550 nan 8.190 nan 0.000 0.461 402 M N 2.012 121.606 119.600 -0.010 0.000 2.250 402 M HA 0.318 4.797 4.480 -0.002 0.000 0.325 402 M C 0.860 177.146 176.300 -0.023 0.000 1.084 402 M CA 1.106 56.399 55.300 -0.012 0.000 1.161 402 M CB 0.343 32.935 32.600 -0.014 0.000 1.481 402 M HN 1.030 nan 8.290 nan 0.000 0.449 403 S N 1.267 116.956 115.700 -0.018 0.000 3.682 403 S HA -0.122 4.347 4.470 -0.002 0.000 0.354 403 S C -0.782 173.805 174.600 -0.021 0.000 1.034 403 S CA 0.629 58.816 58.200 -0.021 0.000 1.084 403 S CB -2.488 60.697 63.200 -0.026 0.000 0.903 403 S HN 0.762 nan 8.310 nan 0.000 0.470 404 L N 1.744 122.957 121.223 -0.016 0.000 2.305 404 L HA 0.560 4.899 4.340 -0.002 0.000 0.284 404 L C 0.486 177.350 176.870 -0.010 0.000 1.013 404 L CA -0.647 54.185 54.840 -0.014 0.000 0.819 404 L CB 1.566 43.619 42.059 -0.010 0.000 1.227 404 L HN 0.653 nan 8.230 nan 0.000 0.417 405 Q N 1.749 121.542 119.800 -0.010 0.000 2.359 405 Q HA 0.640 4.978 4.340 -0.002 0.000 0.275 405 Q C 0.375 176.371 176.000 -0.007 0.000 1.082 405 Q CA -0.575 55.223 55.803 -0.008 0.000 0.849 405 Q CB 2.185 30.918 28.738 -0.009 0.000 1.377 405 Q HN 0.709 nan 8.270 nan 0.000 0.452 406 G N 1.267 110.063 108.800 -0.005 0.000 2.314 406 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.292 406 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.292 406 G C -0.480 174.419 174.900 -0.001 0.000 1.059 406 G CA 0.108 45.205 45.100 -0.004 0.000 0.982 406 G HN 0.449 nan 8.290 nan 0.000 0.505 407 L N 0.062 121.285 121.223 -0.000 0.000 2.265 407 L HA 0.486 4.825 4.340 -0.002 0.000 0.288 407 L C 1.284 178.158 176.870 0.007 0.000 1.058 407 L CA -0.858 53.985 54.840 0.004 0.000 0.809 407 L CB 0.794 42.855 42.059 0.005 0.000 1.179 407 L HN 0.249 nan 8.230 nan 0.000 0.429 408 R N 1.290 121.797 120.500 0.011 0.000 2.577 408 R HA 0.246 4.585 4.340 -0.002 0.000 0.269 408 R C -0.214 176.097 176.300 0.018 0.000 1.084 408 R CA -0.825 55.282 56.100 0.012 0.000 1.163 408 R CB 0.613 30.921 30.300 0.013 0.000 1.100 408 R HN 0.386 nan 8.270 nan 0.000 0.547 409 E N 1.630 121.840 120.200 0.016 0.000 2.404 409 E HA -0.045 4.304 4.350 -0.002 0.000 0.261 409 E C -0.357 176.262 176.600 0.031 0.000 1.074 409 E CA 0.254 56.666 56.400 0.019 0.000 0.917 409 E CB 0.424 30.131 29.700 0.012 0.000 0.965 409 E HN 0.353 nan 8.360 nan 0.000 0.433 410 K N 1.559 121.984 120.400 0.040 0.000 3.125 410 K HA -0.133 4.186 4.320 -0.002 0.000 0.268 410 K C -1.153 175.495 176.600 0.079 0.000 1.078 410 K CA 1.013 57.334 56.287 0.056 0.000 0.775 410 K CB -1.869 30.656 32.500 0.042 0.000 1.253 410 K HN 0.688 nan 8.250 nan 0.000 0.486 411 T N 0.190 114.798 114.554 0.090 0.000 2.924 411 T HA 0.420 4.769 4.350 -0.002 0.000 0.291 411 T C 1.741 176.518 174.700 0.128 0.000 1.045 411 T CA -0.916 61.240 62.100 0.094 0.000 1.015 411 T CB 1.568 70.472 68.868 0.060 0.000 1.103 411 T HN -0.095 nan 8.240 nan 0.000 0.496 412 I N 1.296 121.924 120.570 0.097 0.000 2.179 412 I HA -0.072 4.097 4.170 -0.002 0.000 0.242 412 I C 2.689 178.858 176.117 0.086 0.000 1.088 412 I CA 1.753 63.089 61.300 0.060 0.000 1.357 412 I CB -1.729 36.229 38.000 -0.069 0.000 1.051 412 I HN 0.897 nan 8.210 nan 0.000 0.409 413 G N 1.016 109.845 108.800 0.048 0.000 2.446 413 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.217 413 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.217 413 G C 1.748 176.678 174.900 0.049 0.000 1.168 413 G CA 1.243 46.366 45.100 0.039 0.000 0.771 413 G HN 0.272 nan 8.290 nan 0.000 0.551 414 K N -0.097 120.336 120.400 0.055 0.000 2.147 414 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 414 K C 2.016 178.638 176.600 0.037 0.000 1.049 414 K CA 1.059 57.368 56.287 0.036 0.000 0.936 414 K CB -0.684 31.837 32.500 0.035 0.000 0.722 414 K HN 0.418 nan 8.250 nan 0.000 0.446 415 Y N 0.118 120.408 120.300 -0.016 0.000 2.109 415 Y HA -0.110 4.439 4.550 -0.002 0.000 0.285 415 Y C 2.015 177.870 175.900 -0.075 0.000 1.131 415 Y CA 2.160 60.244 58.100 -0.027 0.000 1.121 415 Y CB -0.654 37.843 38.460 0.062 0.000 0.987 415 Y HN 0.092 nan 8.280 nan 0.000 0.495 416 A N 0.343 123.217 122.820 0.089 0.000 1.902 416 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 416 A C 2.257 179.788 177.584 -0.090 0.000 1.181 416 A CA 2.043 54.078 52.037 -0.004 0.000 0.623 416 A CB -0.813 18.305 19.000 0.197 0.000 0.818 416 A HN 0.546 nan 8.150 nan 0.000 0.443 417 K N -0.571 119.809 120.400 -0.034 0.000 2.057 417 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 417 K C 2.229 178.768 176.600 -0.102 0.000 1.049 417 K CA 1.468 57.739 56.287 -0.026 0.000 0.931 417 K CB -0.240 32.253 32.500 -0.011 0.000 0.714 417 K HN 0.370 nan 8.250 nan 0.000 0.440 418 S N -0.017 115.574 115.700 -0.181 0.000 2.447 418 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 418 S C 1.646 176.050 174.600 -0.327 0.000 1.006 418 S CA 1.384 59.450 58.200 -0.223 0.000 0.957 418 S CB -0.127 62.931 63.200 -0.237 0.000 0.773 418 S HN 0.403 nan 8.310 nan 0.000 0.507 419 E N -0.451 119.446 120.200 -0.505 0.000 2.127 419 E HA 0.155 4.504 4.350 -0.002 0.000 0.191 419 E C 1.019 177.303 176.600 -0.527 0.000 0.964 419 E CA 0.940 56.929 56.400 -0.685 0.000 0.832 419 E CB -0.119 28.890 29.700 -1.152 0.000 0.790 419 E HN 0.545 nan 8.360 nan 0.000 0.465 420 F N -0.202 119.709 119.950 -0.065 0.000 2.653 420 F HA 0.274 4.800 4.527 -0.002 0.000 0.288 420 F C 0.583 176.368 175.800 -0.026 0.000 1.121 420 F CA -0.114 57.872 58.000 -0.024 0.000 1.384 420 F CB 0.146 39.144 39.000 -0.004 0.000 1.115 420 F HN -0.103 nan 8.300 nan 0.000 0.599 421 D N 1.485 121.951 120.400 0.109 0.000 2.564 421 D HA 0.215 4.854 4.640 -0.002 0.000 0.226 421 D C -0.335 175.974 176.300 0.015 0.000 1.149 421 D CA 0.088 54.122 54.000 0.055 0.000 0.994 421 D CB -0.101 40.720 40.800 0.034 0.000 1.029 421 D HN 0.090 nan 8.370 nan 0.000 0.517 422 K N 0.000 120.413 120.400 0.022 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 422 K CA 0.000 56.289 56.287 0.003 0.000 0.838 422 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543