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 3pu4_1_E 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 GLSSKSPYSS 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 0.480 120.392 119.914 -0.004 0.000 2.828 3 V HA -0.057 4.063 4.120 0.001 0.000 0.260 3 V C 1.345 177.438 176.094 -0.003 0.000 1.101 3 V CA 1.883 64.181 62.300 -0.004 0.000 1.123 3 V CB -0.463 31.357 31.823 -0.004 0.000 0.704 3 V HN 0.717 nan 8.190 nan 0.000 0.493 4 T N 0.440 114.993 114.554 -0.003 0.000 2.840 4 T HA 0.597 4.948 4.350 0.001 0.000 0.287 4 T C -1.088 173.611 174.700 -0.002 0.000 0.991 4 T CA -0.359 61.740 62.100 -0.002 0.000 0.964 4 T CB 1.431 70.298 68.868 -0.002 0.000 0.954 4 T HN -0.074 nan 8.240 nan 0.000 0.438 5 V N 6.480 126.393 119.914 -0.002 0.000 2.444 5 V HA 0.544 4.664 4.120 0.001 0.000 0.294 5 V C -0.410 175.684 176.094 -0.001 0.000 1.022 5 V CA -0.932 61.367 62.300 -0.001 0.000 0.850 5 V CB 1.738 33.560 31.823 -0.001 0.000 0.992 5 V HN 0.869 nan 8.190 nan 0.000 0.426 6 K N 3.600 124.000 120.400 -0.001 0.000 2.208 6 K HA 0.707 5.027 4.320 0.001 0.000 0.247 6 K C -0.434 176.166 176.600 -0.000 0.000 0.953 6 K CA -0.918 55.368 56.287 -0.001 0.000 0.837 6 K CB 2.180 34.679 32.500 -0.001 0.000 1.131 6 K HN 0.542 nan 8.250 nan 0.000 0.431 7 R N 3.318 123.818 120.500 -0.000 0.000 2.202 7 R HA 0.142 4.482 4.340 0.001 0.000 0.334 7 R C 1.214 177.514 176.300 -0.000 0.000 1.036 7 R CA -0.322 55.778 56.100 -0.000 0.000 0.878 7 R CB 0.362 30.662 30.300 -0.000 0.000 1.067 7 R HN 0.973 nan 8.270 nan 0.000 0.457 8 I N 3.656 124.226 120.570 0.000 0.000 2.179 8 I HA -0.233 3.937 4.170 0.001 0.000 0.242 8 I C 1.406 177.523 176.117 0.000 0.000 1.088 8 I CA 1.093 62.393 61.300 0.000 0.000 1.357 8 I CB -0.205 37.795 38.000 0.000 0.000 1.051 8 I HN 0.607 nan 8.210 nan 0.000 0.409 9 I N 2.753 123.323 120.570 0.000 0.000 2.300 9 I HA -0.265 3.906 4.170 0.001 0.000 0.252 9 I C 1.247 177.364 176.117 0.000 0.000 1.119 9 I CA 2.380 63.680 61.300 0.000 0.000 1.384 9 I CB -1.132 36.868 38.000 0.000 0.000 1.062 9 I HN 0.741 nan 8.210 nan 0.000 0.426 10 D N -2.370 118.030 120.400 0.000 0.000 2.602 10 D HA -0.011 4.629 4.640 0.001 0.000 0.265 10 D C 0.260 176.560 176.300 -0.000 0.000 1.454 10 D CA -0.208 53.792 54.000 -0.000 0.000 0.795 10 D CB -0.713 40.087 40.800 -0.000 0.000 1.140 10 D HN 0.112 nan 8.370 nan 0.000 0.486 11 N N 0.696 119.396 118.700 -0.000 0.000 2.696 11 N HA -0.164 4.576 4.740 0.001 0.000 0.249 11 N C -0.433 175.077 175.510 -0.001 0.000 1.090 11 N CA 1.643 54.693 53.050 -0.000 0.000 0.716 11 N CB -1.999 36.488 38.487 -0.001 0.000 1.020 11 N HN 0.711 nan 8.380 nan 0.000 0.548 12 T N -2.743 111.811 114.554 -0.000 0.000 2.875 12 T HA 0.579 4.929 4.350 0.001 0.000 0.284 12 T C 0.755 175.455 174.700 -0.001 0.000 0.995 12 T CA -0.904 61.196 62.100 -0.001 0.000 1.060 12 T CB 2.331 71.199 68.868 -0.000 0.000 0.967 12 T HN 0.086 nan 8.240 nan 0.000 0.476 13 V N 2.422 122.335 119.914 -0.001 0.000 2.614 13 V HA 0.509 4.630 4.120 0.001 0.000 0.291 13 V C 0.289 176.383 176.094 -0.001 0.000 1.049 13 V CA -0.968 61.331 62.300 -0.001 0.000 1.038 13 V CB 0.111 31.933 31.823 -0.001 0.000 0.980 13 V HN 0.988 nan 8.190 nan 0.000 0.481 14 I N 4.071 124.640 120.570 -0.001 0.000 2.530 14 I HA 0.578 4.749 4.170 0.001 0.000 0.297 14 I C -0.679 175.437 176.117 -0.001 0.000 1.011 14 I CA -0.818 60.481 61.300 -0.001 0.000 1.107 14 I CB 2.078 40.077 38.000 -0.001 0.000 1.285 14 I HN 0.509 nan 8.210 nan 0.000 0.436 15 V N 7.821 127.734 119.914 -0.002 0.000 2.250 15 V HA 0.318 4.439 4.120 0.001 0.000 0.268 15 V C -2.257 173.836 176.094 -0.002 0.000 1.043 15 V CA -1.511 60.788 62.300 -0.002 0.000 0.814 15 V CB 0.329 32.151 31.823 -0.002 0.000 1.072 15 V HN 0.645 nan 8.190 nan 0.000 0.451 16 P HA 0.205 nan 4.420 nan 0.000 0.262 16 P C -0.434 176.864 177.300 -0.003 0.000 1.199 16 P CA 0.308 63.407 63.100 -0.003 0.000 0.763 16 P CB 0.232 31.930 31.700 -0.003 0.000 0.790 17 K N 3.203 123.601 120.400 -0.003 0.000 2.512 17 K HA 0.843 5.164 4.320 0.001 0.000 0.263 17 K C -0.970 175.628 176.600 -0.004 0.000 0.966 17 K CA -1.206 55.079 56.287 -0.004 0.000 0.851 17 K CB 2.092 34.590 32.500 -0.004 0.000 1.395 17 K HN 0.342 nan 8.250 nan 0.000 0.440 18 L N -1.832 119.388 121.223 -0.005 0.000 2.465 18 L HA 0.643 4.983 4.340 0.001 0.000 0.257 18 L C -2.649 174.218 176.870 -0.005 0.000 0.988 18 L CA -2.137 52.700 54.840 -0.005 0.000 0.827 18 L CB 1.021 43.077 42.059 -0.005 0.000 1.397 18 L HN 0.467 nan 8.230 nan 0.000 0.410 19 P HA 0.117 nan 4.420 nan 0.000 0.265 19 P C -0.388 176.909 177.300 -0.005 0.000 1.167 19 P CA 0.278 63.376 63.100 -0.004 0.000 0.760 19 P CB 0.387 32.085 31.700 -0.003 0.000 0.783 20 A N 2.655 125.472 122.820 -0.005 0.000 2.401 20 A HA 0.318 4.639 4.320 0.001 0.000 0.259 20 A C 0.354 177.934 177.584 -0.007 0.000 1.103 20 A CA -0.227 51.807 52.037 -0.006 0.000 0.789 20 A CB -0.039 18.957 19.000 -0.005 0.000 1.035 20 A HN 0.599 nan 8.150 nan 0.000 0.491 21 N N 0.661 119.356 118.700 -0.008 0.000 2.335 21 N HA 0.472 5.212 4.740 0.001 0.000 0.304 21 N C 0.057 175.561 175.510 -0.010 0.000 1.135 21 N CA -0.322 52.722 53.050 -0.009 0.000 0.817 21 N CB 2.093 40.573 38.487 -0.011 0.000 1.294 21 N HN 0.699 nan 8.380 nan 0.000 0.497 22 E N -0.012 120.181 120.200 -0.011 0.000 3.045 22 E HA 0.104 4.455 4.350 0.001 0.000 0.219 22 E C -1.131 175.459 176.600 -0.016 0.000 1.168 22 E CA 0.314 56.707 56.400 -0.011 0.000 1.067 22 E CB -0.306 29.389 29.700 -0.009 0.000 2.714 22 E HN 0.750 nan 8.360 nan 0.000 0.562 23 D N 1.625 122.015 120.400 -0.017 0.000 3.137 23 D HA -0.158 4.482 4.640 0.001 0.000 0.196 23 D C -2.326 173.954 176.300 -0.033 0.000 1.270 23 D CA 0.166 54.151 54.000 -0.024 0.000 0.716 23 D CB -1.501 39.284 40.800 -0.025 0.000 0.891 23 D HN 0.006 nan 8.370 nan 0.000 0.396 24 P HA 0.236 nan 4.420 nan 0.000 0.279 24 P C 0.421 177.688 177.300 -0.054 0.000 1.239 24 P CA -0.875 62.208 63.100 -0.030 0.000 0.789 24 P CB 1.216 32.911 31.700 -0.009 0.000 0.933 25 V N -0.031 119.826 119.914 -0.095 0.000 3.133 25 V HA 0.390 4.510 4.120 0.001 0.000 0.305 25 V C 0.015 176.016 176.094 -0.155 0.000 1.084 25 V CA -0.321 61.868 62.300 -0.185 0.000 1.089 25 V CB 0.317 31.924 31.823 -0.360 0.000 1.073 25 V HN 0.432 nan 8.190 nan 0.000 0.477 26 E N 1.281 121.366 120.200 -0.191 0.000 2.216 26 E HA 0.485 4.836 4.350 0.001 0.000 0.260 26 E C -1.610 174.916 176.600 -0.124 0.000 0.880 26 E CA -0.428 55.925 56.400 -0.079 0.000 0.765 26 E CB 1.672 31.355 29.700 -0.028 0.000 1.174 26 E HN 0.729 nan 8.360 nan 0.000 0.417 27 Y N 2.267 122.563 120.300 -0.007 0.000 2.298 27 Y HA 0.141 4.691 4.550 0.001 0.000 0.329 27 Y C -1.374 174.556 175.900 0.050 0.000 1.293 27 Y CA -1.810 56.314 58.100 0.039 0.000 1.388 27 Y CB 0.185 38.690 38.460 0.074 0.000 1.309 27 Y HN 0.481 nan 8.280 nan 0.000 0.544 28 P HA -0.137 nan 4.420 nan 0.000 0.214 28 P C 1.152 178.435 177.300 -0.030 0.000 1.162 28 P CA 2.261 65.362 63.100 0.002 0.000 0.871 28 P CB -0.005 31.709 31.700 0.025 0.000 0.783 29 A N 0.645 123.570 122.820 0.175 0.000 1.859 29 A HA -0.224 4.097 4.320 0.001 0.000 0.218 29 A C 1.080 178.811 177.584 0.244 0.000 1.209 29 A CA 2.135 54.364 52.037 0.321 0.000 0.639 29 A CB -2.006 17.283 19.000 0.482 0.000 0.835 29 A HN 0.146 nan 8.150 nan 0.000 0.450 30 D N -1.783 118.740 120.400 0.205 0.000 2.821 30 D HA 0.172 4.812 4.640 0.001 0.000 0.224 30 D C 0.118 176.504 176.300 0.143 0.000 1.071 30 D CA 0.817 54.905 54.000 0.147 0.000 1.182 30 D CB -0.430 40.449 40.800 0.131 0.000 1.161 30 D HN 0.695 nan 8.370 nan 0.000 0.449 31 Y N -1.382 118.879 120.300 -0.066 0.000 2.811 31 Y HA 0.111 4.661 4.550 0.001 0.000 0.256 31 Y C 0.652 176.376 175.900 -0.292 0.000 1.135 31 Y CA -0.245 57.724 58.100 -0.218 0.000 1.178 31 Y CB -0.220 38.016 38.460 -0.372 0.000 1.385 31 Y HN -0.075 nan 8.280 nan 0.000 0.498 32 F N 2.522 122.495 119.950 0.037 0.000 2.805 32 F HA 0.166 4.693 4.527 0.001 0.000 0.301 32 F C 1.952 177.703 175.800 -0.081 0.000 1.196 32 F CA 0.759 58.712 58.000 -0.078 0.000 1.439 32 F CB -0.237 38.787 39.000 0.041 0.000 1.117 32 F HN 0.052 nan 8.300 nan 0.000 0.581 33 R N 0.219 120.735 120.500 0.028 0.000 2.060 33 R HA -0.086 4.254 4.340 0.001 0.000 0.225 33 R C 1.995 178.230 176.300 -0.108 0.000 1.155 33 R CA 1.090 57.185 56.100 -0.010 0.000 0.930 33 R CB -0.252 30.047 30.300 -0.003 0.000 0.829 33 R HN 0.027 nan 8.270 nan 0.000 0.433 34 K N 0.924 121.192 120.400 -0.220 0.000 1.994 34 K HA -0.119 4.201 4.320 0.001 0.000 0.229 34 K C 1.317 177.742 176.600 -0.292 0.000 1.007 34 K CA 1.362 57.487 56.287 -0.271 0.000 1.072 34 K CB -0.755 31.520 32.500 -0.374 0.000 0.735 34 K HN 0.011 nan 8.250 nan 0.000 0.461 35 S N -0.315 115.093 115.700 -0.487 0.000 2.617 35 S HA 0.141 4.612 4.470 0.001 0.000 0.259 35 S C 0.371 174.841 174.600 -0.216 0.000 1.301 35 S CA -0.028 57.955 58.200 -0.362 0.000 0.984 35 S CB 0.521 63.453 63.200 -0.447 0.000 0.954 35 S HN 0.277 nan 8.310 nan 0.000 0.572 36 K N 0.653 121.008 120.400 -0.074 0.000 2.734 36 K HA 0.287 4.607 4.320 0.001 0.000 0.200 36 K C -1.120 175.527 176.600 0.079 0.000 1.120 36 K CA -0.202 56.131 56.287 0.077 0.000 1.067 36 K CB 0.197 32.722 32.500 0.043 0.000 0.771 36 K HN 0.751 nan 8.250 nan 0.000 0.481 37 E N -0.396 119.818 120.200 0.024 0.000 2.390 37 E HA 0.253 4.603 4.350 0.001 0.000 0.280 37 E C -1.118 175.446 176.600 -0.061 0.000 0.992 37 E CA -1.172 55.222 56.400 -0.009 0.000 0.790 37 E CB 1.079 30.755 29.700 -0.041 0.000 1.248 37 E HN 0.076 nan 8.360 nan 0.000 0.447 38 I N 0.066 120.560 120.570 -0.127 0.000 2.337 38 I HA 0.432 4.603 4.170 0.001 0.000 0.285 38 I C -2.641 173.356 176.117 -0.200 0.000 1.041 38 I CA -2.543 58.643 61.300 -0.189 0.000 1.199 38 I CB 1.126 38.905 38.000 -0.369 0.000 1.370 38 I HN 0.276 nan 8.210 nan 0.000 0.470 39 P HA 0.090 nan 4.420 nan 0.000 0.271 39 P C -0.956 176.057 177.300 -0.477 0.000 1.220 39 P CA -0.067 62.801 63.100 -0.387 0.000 0.768 39 P CB 1.334 32.727 31.700 -0.513 0.000 0.848 40 L N 5.235 126.203 121.223 -0.425 0.000 2.366 40 L HA 0.300 4.641 4.340 0.001 0.000 0.266 40 L C -0.594 176.089 176.870 -0.310 0.000 1.010 40 L CA -1.079 53.581 54.840 -0.300 0.000 0.879 40 L CB 0.425 42.425 42.059 -0.100 0.000 1.228 40 L HN 0.258 nan 8.230 nan 0.000 0.439 41 Y N 4.617 124.873 120.300 -0.073 0.000 2.603 41 Y HA 0.123 4.673 4.550 0.001 0.000 0.341 41 Y C 0.761 176.581 175.900 -0.133 0.000 1.272 41 Y CA -0.707 57.332 58.100 -0.102 0.000 1.891 41 Y CB -0.597 37.819 38.460 -0.073 0.000 1.910 41 Y HN 0.329 nan 8.280 nan 0.000 0.432 42 I N 2.899 123.405 120.570 -0.108 0.000 2.494 42 I HA -0.056 4.114 4.170 0.001 0.000 0.289 42 I C 0.677 176.701 176.117 -0.156 0.000 1.106 42 I CA 0.236 61.418 61.300 -0.196 0.000 1.369 42 I CB 0.062 37.772 38.000 -0.484 0.000 1.410 42 I HN 0.563 nan 8.210 nan 0.000 0.523 43 N N 4.398 123.041 118.700 -0.094 0.000 2.226 43 N HA 0.082 4.823 4.740 0.001 0.000 0.250 43 N C 0.286 175.744 175.510 -0.086 0.000 1.276 43 N CA 0.231 53.232 53.050 -0.082 0.000 0.924 43 N CB -0.386 38.055 38.487 -0.078 0.000 1.162 43 N HN 0.554 nan 8.380 nan 0.000 0.416 44 T N -0.091 114.420 114.554 -0.071 0.000 2.809 44 T HA -0.034 4.316 4.350 0.001 0.000 0.283 44 T C -0.004 174.677 174.700 -0.032 0.000 1.031 44 T CA 0.417 62.488 62.100 -0.047 0.000 1.135 44 T CB -0.273 68.572 68.868 -0.038 0.000 1.070 44 T HN 0.288 nan 8.240 nan 0.000 0.488 45 T N 3.706 118.250 114.554 -0.017 0.000 3.327 45 T HA 0.395 4.745 4.350 0.001 0.000 0.373 45 T C -0.067 174.648 174.700 0.026 0.000 1.589 45 T CA -0.883 61.218 62.100 0.002 0.000 1.497 45 T CB 0.431 69.290 68.868 -0.014 0.000 1.032 45 T HN 0.420 nan 8.240 nan 0.000 0.640 46 K N 1.297 121.726 120.400 0.049 0.000 2.267 46 K HA 0.684 5.004 4.320 0.001 0.000 0.236 46 K C 0.588 177.235 176.600 0.079 0.000 1.030 46 K CA -0.840 55.487 56.287 0.066 0.000 0.930 46 K CB 0.479 33.033 32.500 0.090 0.000 1.182 46 K HN 0.335 nan 8.250 nan 0.000 0.474 47 S N 0.823 116.573 115.700 0.083 0.000 2.558 47 S HA 0.005 4.476 4.470 0.001 0.000 0.288 47 S C 1.139 175.796 174.600 0.095 0.000 1.318 47 S CA -0.409 57.835 58.200 0.073 0.000 1.056 47 S CB 0.094 63.330 63.200 0.059 0.000 0.853 47 S HN 0.408 nan 8.310 nan 0.000 0.505 48 L N 4.213 125.483 121.223 0.078 0.000 2.072 48 L HA -0.008 4.332 4.340 0.001 0.000 0.205 48 L C 2.885 179.826 176.870 0.118 0.000 1.079 48 L CA 1.845 56.747 54.840 0.104 0.000 0.752 48 L CB -2.513 39.578 42.059 0.054 0.000 0.906 48 L HN 0.902 nan 8.230 nan 0.000 0.436 49 S N 0.089 115.830 115.700 0.068 0.000 2.387 49 S HA -0.217 4.254 4.470 0.001 0.000 0.230 49 S C 1.621 176.222 174.600 0.001 0.000 1.035 49 S CA 1.762 59.983 58.200 0.035 0.000 1.014 49 S CB -0.139 63.069 63.200 0.013 0.000 0.836 49 S HN 0.416 nan 8.310 nan 0.000 0.466 50 D N 1.170 121.581 120.400 0.018 0.000 2.077 50 D HA -0.038 4.602 4.640 0.001 0.000 0.196 50 D C 2.079 178.367 176.300 -0.020 0.000 0.986 50 D CA 1.224 55.201 54.000 -0.038 0.000 0.829 50 D CB -0.636 40.233 40.800 0.114 0.000 0.983 50 D HN 0.388 nan 8.370 nan 0.000 0.453 51 L N 0.623 121.952 121.223 0.177 0.000 2.013 51 L HA -0.188 4.152 4.340 0.001 0.000 0.212 51 L C 2.674 179.582 176.870 0.063 0.000 1.073 51 L CA 1.167 56.149 54.840 0.237 0.000 0.753 51 L CB -0.402 41.826 42.059 0.282 0.000 0.890 51 L HN 0.002 nan 8.230 nan 0.000 0.432 52 R N 0.131 120.670 120.500 0.064 0.000 2.133 52 R HA -0.203 4.138 4.340 0.001 0.000 0.247 52 R C 2.123 178.334 176.300 -0.149 0.000 1.151 52 R CA 1.701 57.733 56.100 -0.113 0.000 0.971 52 R CB -0.508 29.820 30.300 0.047 0.000 0.866 52 R HN 0.468 nan 8.270 nan 0.000 0.447 53 G N -0.369 108.342 108.800 -0.149 0.000 2.464 53 G HA2 -0.270 3.691 3.960 0.001 0.000 0.214 53 G HA3 -0.270 3.691 3.960 0.001 0.000 0.214 53 G C 0.957 175.748 174.900 -0.182 0.000 1.218 53 G CA 0.812 45.786 45.100 -0.210 0.000 0.794 53 G HN 0.360 nan 8.290 nan 0.000 0.542 54 Y N 1.257 121.463 120.300 -0.157 0.000 2.173 54 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 54 Y C 3.076 178.903 175.900 -0.122 0.000 1.192 54 Y CA 1.572 59.551 58.100 -0.201 0.000 1.176 54 Y CB -0.832 37.319 38.460 -0.515 0.000 0.969 54 Y HN 0.161 nan 8.280 nan 0.000 0.519 55 V N -2.840 117.071 119.914 -0.005 0.000 2.256 55 V HA -0.247 3.874 4.120 0.001 0.000 0.240 55 V C 1.934 178.018 176.094 -0.017 0.000 1.036 55 V CA 1.483 63.758 62.300 -0.042 0.000 1.008 55 V CB -1.643 30.050 31.823 -0.216 0.000 0.648 55 V HN 0.287 nan 8.190 nan 0.000 0.453 56 Y N 1.562 121.760 120.300 -0.170 0.000 2.228 56 Y HA -0.282 4.268 4.550 0.001 0.000 0.285 56 Y C 2.786 178.649 175.900 -0.060 0.000 1.178 56 Y CA 2.443 60.472 58.100 -0.118 0.000 1.202 56 Y CB -0.268 38.127 38.460 -0.108 0.000 0.974 56 Y HN 0.478 nan 8.280 nan 0.000 0.527 57 Q N -0.670 119.222 119.800 0.153 0.000 1.922 57 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 57 Q C 2.586 178.614 176.000 0.046 0.000 0.979 57 Q CA 1.308 57.169 55.803 0.096 0.000 0.841 57 Q CB -0.810 27.962 28.738 0.056 0.000 0.903 57 Q HN 0.504 nan 8.270 nan 0.000 0.431 58 G N 1.728 110.567 108.800 0.065 0.000 2.606 58 G HA2 -0.296 3.664 3.960 0.001 0.000 0.223 58 G HA3 -0.296 3.664 3.960 0.001 0.000 0.223 58 G C 1.448 176.378 174.900 0.050 0.000 1.106 58 G CA 1.225 46.371 45.100 0.077 0.000 0.745 58 G HN 0.323 nan 8.290 nan 0.000 0.597 59 L N -0.351 120.882 121.223 0.016 0.000 1.973 59 L HA -0.035 4.305 4.340 0.001 0.000 0.208 59 L C 3.021 179.836 176.870 -0.092 0.000 1.073 59 L CA 1.629 56.456 54.840 -0.021 0.000 0.746 59 L CB -0.436 41.579 42.059 -0.074 0.000 0.891 59 L HN 0.168 nan 8.230 nan 0.000 0.433 60 K N -0.403 119.915 120.400 -0.136 0.000 2.160 60 K HA -0.212 4.108 4.320 0.001 0.000 0.206 60 K C 2.311 178.873 176.600 -0.063 0.000 1.047 60 K CA 1.627 57.843 56.287 -0.119 0.000 0.930 60 K CB -0.245 32.197 32.500 -0.097 0.000 0.720 60 K HN 0.279 nan 8.250 nan 0.000 0.450 61 S N -0.551 115.131 115.700 -0.030 0.000 2.363 61 S HA -0.131 4.340 4.470 0.001 0.000 0.218 61 S C 1.474 176.056 174.600 -0.031 0.000 1.035 61 S CA 1.988 60.181 58.200 -0.012 0.000 1.043 61 S CB -0.199 63.011 63.200 0.017 0.000 0.986 61 S HN 0.509 nan 8.310 nan 0.000 0.423 62 G N 1.321 110.099 108.800 -0.036 0.000 2.276 62 G HA2 0.002 3.963 3.960 0.001 0.000 0.177 62 G HA3 0.002 3.963 3.960 0.001 0.000 0.177 62 G C -0.383 174.503 174.900 -0.024 0.000 1.017 62 G CA 0.177 45.241 45.100 -0.059 0.000 0.750 62 G HN 1.076 nan 8.290 nan 0.000 0.506 63 N N -1.195 117.518 118.700 0.022 0.000 2.710 63 N HA 0.554 5.294 4.740 0.001 0.000 0.257 63 N C -2.082 173.492 175.510 0.106 0.000 1.140 63 N CA 0.003 53.092 53.050 0.065 0.000 0.953 63 N CB 2.220 40.737 38.487 0.050 0.000 1.664 63 N HN 0.929 nan 8.380 nan 0.000 0.497 64 V N 0.678 120.685 119.914 0.155 0.000 2.950 64 V HA 0.433 4.553 4.120 0.001 0.000 0.295 64 V C -0.706 175.484 176.094 0.159 0.000 1.297 64 V CA -0.465 61.938 62.300 0.172 0.000 0.962 64 V CB 1.738 33.673 31.823 0.187 0.000 1.081 64 V HN 0.964 nan 8.190 nan 0.000 0.432 65 S N 4.899 120.670 115.700 0.119 0.000 2.549 65 S HA 0.142 4.612 4.470 0.001 0.000 0.286 65 S C 1.053 175.614 174.600 -0.066 0.000 1.314 65 S CA 0.476 58.675 58.200 -0.002 0.000 1.062 65 S CB 0.737 63.836 63.200 -0.169 0.000 0.865 65 S HN 0.978 nan 8.310 nan 0.000 0.498 66 I N 6.668 127.165 120.570 -0.121 0.000 2.163 66 I HA -0.168 4.002 4.170 0.001 0.000 0.243 66 I C 1.879 177.853 176.117 -0.239 0.000 1.085 66 I CA 1.473 62.585 61.300 -0.315 0.000 1.347 66 I CB -0.388 37.443 38.000 -0.282 0.000 1.044 66 I HN 0.814 nan 8.210 nan 0.000 0.408 67 I N 0.054 120.512 120.570 -0.187 0.000 2.229 67 I HA -0.406 3.764 4.170 0.001 0.000 0.250 67 I C 2.483 178.517 176.117 -0.138 0.000 1.096 67 I CA 2.103 63.294 61.300 -0.181 0.000 1.358 67 I CB -1.830 36.021 38.000 -0.248 0.000 1.047 67 I HN 0.449 nan 8.210 nan 0.000 0.422 68 H N -0.373 118.627 119.070 -0.118 0.000 2.299 68 H HA -0.111 4.445 4.556 0.001 0.000 0.302 68 H C 2.417 177.721 175.328 -0.040 0.000 1.078 68 H CA 1.438 57.434 56.048 -0.087 0.000 1.323 68 H CB -0.000 29.707 29.762 -0.090 0.000 1.381 68 H HN 0.125 nan 8.280 nan 0.000 0.498 69 V N 1.421 121.346 119.914 0.018 0.000 2.287 69 V HA -0.314 3.806 4.120 0.001 0.000 0.248 69 V C 1.614 177.721 176.094 0.022 0.000 1.053 69 V CA 2.096 64.373 62.300 -0.039 0.000 1.027 69 V CB -0.434 31.174 31.823 -0.358 0.000 0.646 69 V HN 0.517 nan 8.190 nan 0.000 0.447 70 N N 0.173 118.841 118.700 -0.053 0.000 2.021 70 N HA -0.208 4.533 4.740 0.001 0.000 0.198 70 N C 1.965 177.507 175.510 0.052 0.000 1.041 70 N CA 2.102 55.164 53.050 0.020 0.000 0.862 70 N CB -0.416 38.064 38.487 -0.012 0.000 1.048 70 N HN 0.532 nan 8.380 nan 0.000 0.427 71 S N 0.593 116.324 115.700 0.051 0.000 2.359 71 S HA -0.191 4.280 4.470 0.001 0.000 0.224 71 S C 1.816 176.488 174.600 0.120 0.000 1.035 71 S CA 1.060 59.302 58.200 0.070 0.000 1.018 71 S CB -0.650 62.598 63.200 0.080 0.000 0.876 71 S HN 0.458 nan 8.310 nan 0.000 0.448 72 Y N 2.205 122.529 120.300 0.039 0.000 2.128 72 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 72 Y C 1.948 177.857 175.900 0.014 0.000 1.154 72 Y CA 1.432 59.548 58.100 0.027 0.000 1.149 72 Y CB -0.443 38.026 38.460 0.015 0.000 0.976 72 Y HN 0.126 nan 8.280 nan 0.000 0.505 73 L N -0.871 120.305 121.223 -0.079 0.000 1.955 73 L HA -0.297 4.043 4.340 0.001 0.000 0.213 73 L C 2.430 179.214 176.870 -0.144 0.000 1.072 73 L CA 2.118 56.869 54.840 -0.149 0.000 0.755 73 L CB -1.104 40.994 42.059 0.064 0.000 0.888 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 Y N 0.628 120.804 120.300 -0.207 0.000 2.181 74 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 74 Y C 2.193 177.903 175.900 -0.316 0.000 1.179 74 Y CA 1.638 59.471 58.100 -0.445 0.000 1.179 74 Y CB -0.551 37.578 38.460 -0.551 0.000 0.973 74 Y HN 0.157 nan 8.280 nan 0.000 0.519 75 G N -0.285 108.371 108.800 -0.240 0.000 2.511 75 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 75 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 75 G C 1.716 176.416 174.900 -0.333 0.000 1.218 75 G CA 1.055 45.995 45.100 -0.266 0.000 0.788 75 G HN 0.574 nan 8.290 nan 0.000 0.560 76 A N -0.405 122.148 122.820 -0.445 0.000 2.168 76 A HA 0.364 4.685 4.320 0.001 0.000 0.215 76 A C 2.118 179.587 177.584 -0.193 0.000 1.152 76 A CA 0.574 52.408 52.037 -0.339 0.000 0.716 76 A CB -0.152 18.548 19.000 -0.499 0.000 0.794 76 A HN 0.360 nan 8.150 nan 0.000 0.465 77 L N -1.619 119.494 121.223 -0.183 0.000 2.640 77 L HA 0.121 4.461 4.340 0.001 0.000 0.230 77 L C 1.305 178.146 176.870 -0.049 0.000 1.123 77 L CA 0.161 54.968 54.840 -0.055 0.000 0.900 77 L CB 0.047 42.147 42.059 0.068 0.000 1.146 77 L HN 0.235 nan 8.230 nan 0.000 0.484 78 K N 0.722 121.017 120.400 -0.175 0.000 2.611 78 K HA -0.068 4.253 4.320 0.001 0.000 0.193 78 K C 0.133 176.668 176.600 -0.107 0.000 1.026 78 K CA -0.048 56.127 56.287 -0.186 0.000 1.063 78 K CB -0.461 31.809 32.500 -0.383 0.000 0.839 78 K HN 0.294 nan 8.250 nan 0.000 0.505 79 D N 1.241 121.598 120.400 -0.070 0.000 2.854 79 D HA -0.195 4.446 4.640 0.001 0.000 0.243 79 D C 0.202 176.460 176.300 -0.070 0.000 1.243 79 D CA 0.323 54.307 54.000 -0.026 0.000 0.883 79 D CB 0.121 40.949 40.800 0.047 0.000 1.145 79 D HN 0.209 nan 8.370 nan 0.000 0.555 80 I N 2.597 123.148 120.570 -0.032 0.000 3.731 80 I HA 0.072 4.242 4.170 0.001 0.000 0.316 80 I C 0.472 176.595 176.117 0.010 0.000 1.395 80 I CA -0.586 60.698 61.300 -0.026 0.000 1.294 80 I CB -0.523 37.476 38.000 -0.002 0.000 1.238 80 I HN 0.292 nan 8.210 nan 0.000 0.437 81 R N 1.491 122.011 120.500 0.034 0.000 2.726 81 R HA 0.529 4.870 4.340 0.001 0.000 0.272 81 R C 0.216 176.524 176.300 0.014 0.000 1.097 81 R CA 0.466 56.642 56.100 0.128 0.000 1.198 81 R CB 0.412 30.970 30.300 0.431 0.000 1.114 81 R HN 0.520 nan 8.270 nan 0.000 0.550 82 G N 1.348 110.094 108.800 -0.090 0.000 3.402 82 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 82 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 82 G C -1.106 173.586 174.900 -0.346 0.000 0.983 82 G CA -0.624 44.097 45.100 -0.631 0.000 0.821 82 G HN 0.375 nan 8.290 nan 0.000 0.500 83 K N 2.729 123.097 120.400 -0.053 0.000 2.265 83 K HA 0.590 4.910 4.320 0.001 0.000 0.267 83 K C 0.964 177.750 176.600 0.310 0.000 0.994 83 K CA -0.970 55.395 56.287 0.130 0.000 0.860 83 K CB 0.730 33.284 32.500 0.090 0.000 1.099 83 K HN 0.508 nan 8.250 nan 0.000 0.448 84 L N 5.447 126.858 121.223 0.313 0.000 2.700 84 L HA -0.106 4.234 4.340 0.001 0.000 0.272 84 L C 0.318 177.271 176.870 0.139 0.000 1.176 84 L CA 0.090 55.093 54.840 0.272 0.000 0.961 84 L CB 0.057 42.255 42.059 0.232 0.000 1.249 84 L HN 0.857 nan 8.230 nan 0.000 0.487 85 D N 2.817 123.262 120.400 0.074 0.000 2.137 85 D HA -0.168 4.472 4.640 0.001 0.000 0.193 85 D C 0.997 177.296 176.300 -0.002 0.000 0.993 85 D CA 1.562 55.568 54.000 0.010 0.000 0.846 85 D CB 0.159 40.920 40.800 -0.065 0.000 0.990 85 D HN 0.513 nan 8.370 nan 0.000 0.448 86 K N -0.099 120.280 120.400 -0.036 0.000 2.220 86 K HA 0.288 4.608 4.320 0.001 0.000 0.265 86 K C -0.104 176.509 176.600 0.021 0.000 0.988 86 K CA -0.701 55.576 56.287 -0.017 0.000 1.369 86 K CB -0.055 32.417 32.500 -0.047 0.000 2.234 86 K HN -0.066 nan 8.250 nan 0.000 0.900 87 D N -1.191 119.226 120.400 0.028 0.000 2.506 87 D HA 0.321 4.961 4.640 0.001 0.000 0.272 87 D C -1.253 175.143 176.300 0.160 0.000 1.214 87 D CA 0.019 54.071 54.000 0.086 0.000 1.067 87 D CB 0.635 41.475 40.800 0.068 0.000 1.117 87 D HN 0.247 nan 8.370 nan 0.000 0.578 88 W N 0.841 122.117 121.300 -0.041 0.000 3.651 88 W HA 0.384 5.045 4.660 0.001 0.000 0.322 88 W C -1.580 174.907 176.519 -0.054 0.000 1.132 88 W CA -0.946 56.360 57.345 -0.064 0.000 1.277 88 W CB 0.046 29.458 29.460 -0.079 0.000 1.249 88 W HN 0.316 nan 8.180 nan 0.000 0.448 89 S N 2.977 118.864 115.700 0.312 0.000 2.547 89 S HA 0.816 5.287 4.470 0.001 0.000 0.270 89 S C -1.392 173.233 174.600 0.041 0.000 1.150 89 S CA -0.750 57.473 58.200 0.038 0.000 0.850 89 S CB 2.134 65.347 63.200 0.022 0.000 1.118 89 S HN 0.664 nan 8.310 nan 0.000 0.461 90 S N 0.618 116.299 115.700 -0.031 0.000 2.546 90 S HA 0.670 5.141 4.470 0.001 0.000 0.272 90 S C -0.710 173.886 174.600 -0.006 0.000 1.140 90 S CA -0.710 57.467 58.200 -0.039 0.000 0.920 90 S CB 0.024 63.257 63.200 0.054 0.000 1.083 90 S HN 1.360 nan 8.310 nan 0.000 0.476 91 F N 2.956 122.854 119.950 -0.086 0.000 3.100 91 F HA -0.238 4.290 4.527 0.001 0.000 0.283 91 F C 1.639 177.326 175.800 -0.189 0.000 0.900 91 F CA 1.369 59.264 58.000 -0.175 0.000 1.010 91 F CB -1.464 37.239 39.000 -0.496 0.000 1.029 91 F HN 1.209 nan 8.300 nan 0.000 0.637 92 G N -0.910 107.892 108.800 0.003 0.000 2.383 92 G HA2 -0.364 3.596 3.960 0.001 0.000 0.229 92 G HA3 -0.364 3.596 3.960 0.001 0.000 0.229 92 G C 0.187 175.075 174.900 -0.019 0.000 1.089 92 G CA -0.131 44.972 45.100 0.005 0.000 0.640 92 G HN 0.311 nan 8.290 nan 0.000 0.510 93 I N 3.030 123.564 120.570 -0.060 0.000 2.662 93 I HA 0.129 4.299 4.170 0.001 0.000 0.285 93 I C 0.254 176.343 176.117 -0.047 0.000 1.161 93 I CA -0.133 61.138 61.300 -0.047 0.000 1.415 93 I CB 0.446 38.414 38.000 -0.055 0.000 1.385 93 I HN 0.215 nan 8.210 nan 0.000 0.552 94 N N 8.136 126.812 118.700 -0.040 0.000 2.521 94 N HA 0.200 4.940 4.740 0.001 0.000 0.236 94 N C 1.120 176.579 175.510 -0.084 0.000 1.067 94 N CA -0.184 52.838 53.050 -0.047 0.000 0.939 94 N CB 1.186 39.664 38.487 -0.014 0.000 1.201 94 N HN 0.556 nan 8.380 nan 0.000 0.511 95 I N 0.518 120.973 120.570 -0.192 0.000 2.202 95 I HA -0.107 4.063 4.170 0.001 0.000 0.242 95 I C 1.559 177.588 176.117 -0.147 0.000 1.091 95 I CA 1.038 62.163 61.300 -0.290 0.000 1.368 95 I CB 0.085 37.612 38.000 -0.788 0.000 1.058 95 I HN 0.445 nan 8.210 nan 0.000 0.410 96 G N -0.682 108.087 108.800 -0.052 0.000 2.788 96 G HA2 0.637 4.597 3.960 0.001 0.000 0.293 96 G HA3 0.637 4.597 3.960 0.001 0.000 0.293 96 G C -1.477 173.480 174.900 0.095 0.000 1.392 96 G CA -0.422 44.720 45.100 0.070 0.000 0.810 96 G HN -0.084 nan 8.290 nan 0.000 0.508 97 K N -1.277 119.187 120.400 0.107 0.000 2.570 97 K HA 0.500 4.821 4.320 0.001 0.000 0.256 97 K C -0.378 176.275 176.600 0.088 0.000 0.939 97 K CA 0.109 56.451 56.287 0.091 0.000 0.833 97 K CB 1.667 34.204 32.500 0.060 0.000 1.318 97 K HN 2.061 nan 8.250 nan 0.000 0.433 98 A N 2.278 125.146 122.820 0.080 0.000 2.876 98 A HA -0.024 4.296 4.320 0.001 0.000 0.287 98 A C 0.892 178.513 177.584 0.062 0.000 1.455 98 A CA 1.713 53.785 52.037 0.059 0.000 0.744 98 A CB -2.367 16.662 19.000 0.047 0.000 1.041 98 A HN 1.876 nan 8.150 nan 0.000 0.500 99 G N -1.400 107.446 108.800 0.076 0.000 2.199 99 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 99 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 99 G C 0.165 175.118 174.900 0.088 0.000 0.982 99 G CA 0.910 46.056 45.100 0.077 0.000 0.632 99 G HN 1.384 nan 8.290 nan 0.000 0.529 100 D N 0.780 121.237 120.400 0.095 0.000 2.505 100 D HA 0.286 4.926 4.640 0.001 0.000 0.229 100 D C 0.837 177.207 176.300 0.116 0.000 1.215 100 D CA 1.716 55.775 54.000 0.098 0.000 0.880 100 D CB 0.703 41.568 40.800 0.108 0.000 1.228 100 D HN 0.375 nan 8.370 nan 0.000 0.497 101 T N 1.550 116.161 114.554 0.095 0.000 2.779 101 T HA 0.608 4.958 4.350 0.001 0.000 0.280 101 T C -0.050 174.710 174.700 0.101 0.000 0.987 101 T CA -0.781 61.373 62.100 0.089 0.000 0.966 101 T CB 0.021 68.923 68.868 0.057 0.000 0.933 101 T HN 0.359 nan 8.240 nan 0.000 0.442 102 I N 1.398 122.049 120.570 0.134 0.000 3.042 102 I HA 0.984 5.155 4.170 0.001 0.000 0.310 102 I C -0.028 176.187 176.117 0.165 0.000 1.117 102 I CA -1.475 59.919 61.300 0.157 0.000 1.003 102 I CB 2.133 40.271 38.000 0.230 0.000 1.228 102 I HN 0.757 nan 8.210 nan 0.000 0.443 103 G N 1.608 110.467 108.800 0.098 0.000 2.569 103 G HA2 0.549 4.510 3.960 0.001 0.000 0.300 103 G HA3 0.549 4.510 3.960 0.001 0.000 0.300 103 G C 0.425 175.165 174.900 -0.266 0.000 1.269 103 G CA -0.963 44.081 45.100 -0.092 0.000 0.959 103 G HN 0.784 nan 8.290 nan 0.000 0.478 104 I N -0.505 119.515 120.570 -0.916 0.000 2.103 104 I HA -0.305 3.865 4.170 0.001 0.000 0.241 104 I C 1.853 177.635 176.117 -0.558 0.000 1.036 104 I CA 1.854 62.556 61.300 -0.998 0.000 1.300 104 I CB -0.259 36.945 38.000 -1.327 0.000 1.010 104 I HN 0.375 nan 8.210 nan 0.000 0.406 105 F N 0.828 120.678 119.950 -0.166 0.000 2.716 105 F HA -0.023 4.504 4.527 0.001 0.000 0.301 105 F C 0.845 176.637 175.800 -0.012 0.000 1.210 105 F CA 0.165 58.146 58.000 -0.032 0.000 1.422 105 F CB -0.546 38.506 39.000 0.086 0.000 1.073 105 F HN 0.040 nan 8.300 nan 0.000 0.525 106 D N 1.172 121.604 120.400 0.054 0.000 2.841 106 D HA 0.138 4.778 4.640 0.001 0.000 0.244 106 D C 0.289 176.584 176.300 -0.009 0.000 1.228 106 D CA 0.555 54.576 54.000 0.035 0.000 0.872 106 D CB -0.055 40.761 40.800 0.026 0.000 1.082 106 D HN 0.298 nan 8.370 nan 0.000 0.457 107 L N -0.762 120.473 121.223 0.020 0.000 2.980 107 L HA 0.148 4.488 4.340 0.001 0.000 0.314 107 L C -0.398 176.457 176.870 -0.025 0.000 1.303 107 L CA -0.421 54.402 54.840 -0.028 0.000 0.785 107 L CB 1.032 43.049 42.059 -0.070 0.000 1.190 107 L HN -0.235 nan 8.230 nan 0.000 0.567 108 V N -0.635 119.279 119.914 0.001 0.000 6.349 108 V HA -0.198 3.922 4.120 0.001 0.000 0.355 108 V C 0.310 176.366 176.094 -0.064 0.000 0.459 108 V CA 0.782 63.059 62.300 -0.039 0.000 1.047 108 V CB -1.497 30.278 31.823 -0.081 0.000 1.089 108 V HN 0.639 nan 8.190 nan 0.000 0.648 109 S N 3.841 119.515 115.700 -0.044 0.000 2.465 109 S HA 0.768 5.239 4.470 0.001 0.000 0.279 109 S C -0.209 174.325 174.600 -0.110 0.000 1.201 109 S CA -0.478 57.653 58.200 -0.114 0.000 1.053 109 S CB 0.547 63.650 63.200 -0.163 0.000 0.953 109 S HN 0.534 nan 8.310 nan 0.000 0.488 110 L N 4.439 125.594 121.223 -0.113 0.000 2.319 110 L HA 0.663 5.003 4.340 0.001 0.000 0.267 110 L C 0.008 176.904 176.870 0.043 0.000 1.011 110 L CA -1.087 53.758 54.840 0.008 0.000 0.818 110 L CB 1.870 44.017 42.059 0.146 0.000 1.316 110 L HN 0.529 nan 8.230 nan 0.000 0.432 111 K N 0.682 121.106 120.400 0.040 0.000 2.295 111 K HA 0.934 5.254 4.320 0.001 0.000 0.239 111 K C -0.881 175.710 176.600 -0.015 0.000 0.991 111 K CA -0.703 55.578 56.287 -0.011 0.000 0.845 111 K CB 2.540 35.001 32.500 -0.065 0.000 1.197 111 K HN 0.726 nan 8.250 nan 0.000 0.441 112 A N 0.682 123.462 122.820 -0.066 0.000 2.467 112 A HA 0.508 4.829 4.320 0.001 0.000 0.301 112 A C -1.084 176.430 177.584 -0.116 0.000 1.126 112 A CA -0.728 51.230 52.037 -0.131 0.000 0.632 112 A CB 0.490 19.320 19.000 -0.283 0.000 1.331 112 A HN 0.534 nan 8.150 nan 0.000 0.482 113 L N -0.814 120.330 121.223 -0.131 0.000 3.533 113 L HA -0.241 4.100 4.340 0.001 0.000 0.330 113 L C 0.230 177.049 176.870 -0.084 0.000 1.150 113 L CA 2.027 56.803 54.840 -0.106 0.000 1.275 113 L CB -0.642 41.352 42.059 -0.108 0.000 1.288 113 L HN 1.079 nan 8.230 nan 0.000 0.535 114 D N -1.884 118.470 120.400 -0.077 0.000 2.001 114 D HA 0.103 4.744 4.640 0.001 0.000 0.348 114 D C 0.668 176.928 176.300 -0.066 0.000 1.074 114 D CA 0.747 54.709 54.000 -0.064 0.000 0.928 114 D CB 0.314 41.082 40.800 -0.053 0.000 1.823 114 D HN 0.606 nan 8.370 nan 0.000 0.540 115 G N 1.798 110.554 108.800 -0.073 0.000 2.432 115 G HA2 0.487 4.447 3.960 0.001 0.000 0.257 115 G HA3 0.487 4.447 3.960 0.001 0.000 0.257 115 G C 0.522 175.355 174.900 -0.111 0.000 1.238 115 G CA 0.045 45.099 45.100 -0.077 0.000 0.838 115 G HN 0.065 nan 8.290 nan 0.000 0.547 116 V N 0.536 120.382 119.914 -0.113 0.000 4.306 116 V HA 0.797 4.918 4.120 0.001 0.000 0.303 116 V C 0.118 176.127 176.094 -0.143 0.000 1.454 116 V CA -0.835 61.356 62.300 -0.181 0.000 0.910 116 V CB 0.639 32.367 31.823 -0.160 0.000 1.241 116 V HN 0.547 nan 8.190 nan 0.000 0.466 117 L N -1.193 119.959 121.223 -0.119 0.000 3.031 117 L HA 0.702 5.042 4.340 0.001 0.000 0.225 117 L C -2.219 174.682 176.870 0.052 0.000 2.008 117 L CA -1.181 53.650 54.840 -0.015 0.000 2.397 117 L CB -0.643 41.428 42.059 0.019 0.000 2.358 117 L HN 0.498 nan 8.230 nan 0.000 0.593 118 P HA -0.017 nan 4.420 nan 0.000 0.269 118 P C -1.429 176.005 177.300 0.224 0.000 1.185 118 P CA 0.212 63.443 63.100 0.218 0.000 0.769 118 P CB -0.004 31.944 31.700 0.414 0.000 0.809 119 D N 0.635 121.151 120.400 0.194 0.000 2.372 119 D HA 0.157 4.797 4.640 0.001 0.000 0.243 119 D C 1.801 178.238 176.300 0.228 0.000 1.121 119 D CA 0.768 54.861 54.000 0.155 0.000 0.898 119 D CB 0.193 41.049 40.800 0.093 0.000 1.202 119 D HN 0.534 nan 8.370 nan 0.000 0.428 120 G N 1.656 110.563 108.800 0.179 0.000 3.326 120 G HA2 -0.326 3.635 3.960 0.001 0.000 0.373 120 G HA3 -0.326 3.635 3.960 0.001 0.000 0.373 120 G C 0.407 175.419 174.900 0.188 0.000 2.105 120 G CA 1.375 46.575 45.100 0.167 0.000 2.383 120 G HN 0.531 nan 8.290 nan 0.000 0.927 121 V N -0.078 119.889 119.914 0.088 0.000 2.559 121 V HA 0.574 4.694 4.120 0.001 0.000 0.289 121 V C 0.459 176.445 176.094 -0.181 0.000 1.036 121 V CA 0.012 62.276 62.300 -0.059 0.000 0.887 121 V CB 1.218 33.022 31.823 -0.032 0.000 1.022 121 V HN 0.574 nan 8.190 nan 0.000 0.442 122 S N 2.745 118.175 115.700 -0.450 0.000 2.229 122 S HA 0.142 4.612 4.470 0.001 0.000 0.221 122 S C 0.249 174.711 174.600 -0.230 0.000 1.316 122 S CA 0.098 58.055 58.200 -0.405 0.000 1.002 122 S CB 0.285 63.084 63.200 -0.667 0.000 0.854 122 S HN 0.936 nan 8.310 nan 0.000 0.451 123 D N 1.038 121.316 120.400 -0.203 0.000 2.352 123 D HA 0.300 4.940 4.640 0.001 0.000 0.245 123 D C 0.654 176.868 176.300 -0.143 0.000 1.224 123 D CA 0.076 53.994 54.000 -0.135 0.000 0.879 123 D CB 1.292 42.031 40.800 -0.101 0.000 1.057 123 D HN 0.495 nan 8.370 nan 0.000 0.491 124 A N 3.448 126.199 122.820 -0.114 0.000 2.131 124 A HA -0.234 4.086 4.320 0.001 0.000 0.220 124 A C 2.244 179.763 177.584 -0.108 0.000 1.158 124 A CA 1.433 53.409 52.037 -0.101 0.000 0.665 124 A CB -0.664 18.293 19.000 -0.071 0.000 0.795 124 A HN 0.726 nan 8.150 nan 0.000 0.460 125 S N -0.528 115.101 115.700 -0.118 0.000 2.421 125 S HA -0.237 4.234 4.470 0.001 0.000 0.239 125 S C 1.162 175.658 174.600 -0.173 0.000 1.054 125 S CA 1.515 59.636 58.200 -0.131 0.000 1.035 125 S CB -0.338 62.781 63.200 -0.135 0.000 0.840 125 S HN 0.576 nan 8.310 nan 0.000 0.475 126 R N 1.466 121.833 120.500 -0.222 0.000 2.312 126 R HA 0.617 4.957 4.340 0.001 0.000 0.311 126 R C 0.131 176.365 176.300 -0.110 0.000 1.004 126 R CA -0.010 55.941 56.100 -0.249 0.000 0.902 126 R CB 1.183 31.240 30.300 -0.406 0.000 1.073 126 R HN 0.253 nan 8.270 nan 0.000 0.457 127 T N 0.370 114.894 114.554 -0.051 0.000 2.855 127 T HA 0.256 4.606 4.350 0.001 0.000 0.275 127 T C 0.189 174.927 174.700 0.064 0.000 1.022 127 T CA -0.469 61.635 62.100 0.007 0.000 0.977 127 T CB 0.829 69.706 68.868 0.014 0.000 1.559 127 T HN 0.486 nan 8.240 nan 0.000 0.600 128 S N 1.361 117.109 115.700 0.079 0.000 2.942 128 S HA 0.314 4.784 4.470 0.001 0.000 0.244 128 S C 0.621 175.329 174.600 0.179 0.000 1.011 128 S CA -0.137 58.132 58.200 0.116 0.000 1.102 128 S CB -0.953 62.302 63.200 0.090 0.000 0.812 128 S HN 0.714 nan 8.310 nan 0.000 0.486 129 A N 1.559 124.521 122.820 0.236 0.000 3.048 129 A HA 0.263 4.583 4.320 0.001 0.000 0.264 129 A C 0.781 178.671 177.584 0.509 0.000 1.796 129 A CA -0.290 52.022 52.037 0.458 0.000 1.445 129 A CB -0.368 18.922 19.000 0.483 0.000 1.074 129 A HN 0.498 nan 8.150 nan 0.000 0.621 130 D N -0.192 120.378 120.400 0.284 0.000 3.361 130 D HA 0.020 4.660 4.640 0.001 0.000 0.202 130 D C 1.359 177.717 176.300 0.096 0.000 1.208 130 D CA 0.463 54.547 54.000 0.140 0.000 1.397 130 D CB -0.064 40.827 40.800 0.151 0.000 0.948 130 D HN 0.136 nan 8.370 nan 0.000 0.167 131 D N 0.274 120.751 120.400 0.127 0.000 2.230 131 D HA -0.294 4.346 4.640 0.001 0.000 0.189 131 D C 1.578 178.043 176.300 0.276 0.000 1.006 131 D CA 2.205 56.295 54.000 0.149 0.000 0.853 131 D CB -0.158 40.730 40.800 0.147 0.000 0.959 131 D HN 0.321 nan 8.370 nan 0.000 0.449 132 K N -0.993 119.587 120.400 0.301 0.000 2.113 132 K HA -0.239 4.081 4.320 0.001 0.000 0.224 132 K C 2.137 179.035 176.600 0.497 0.000 0.975 132 K CA 2.513 59.025 56.287 0.375 0.000 0.973 132 K CB -0.762 32.000 32.500 0.436 0.000 0.867 132 K HN 0.610 nan 8.250 nan 0.000 0.470 133 W N -1.800 119.673 121.300 0.288 0.000 2.977 133 W HA 0.186 4.846 4.660 0.001 0.000 0.236 133 W C 1.255 177.968 176.519 0.324 0.000 1.053 133 W CA -0.318 57.208 57.345 0.301 0.000 1.375 133 W CB -0.657 28.923 29.460 0.200 0.000 0.814 133 W HN -0.018 nan 8.180 nan 0.000 0.713 134 L N 2.460 123.129 121.223 -0.922 0.000 2.012 134 L HA -0.098 4.243 4.340 0.001 0.000 0.210 134 L C -0.429 176.391 176.870 -0.083 0.000 1.073 134 L CA 2.371 56.703 54.840 -0.846 0.000 0.748 134 L CB -1.765 39.830 42.059 -0.773 0.000 0.891 134 L HN -0.198 nan 8.230 nan 0.000 0.431 135 P HA -0.219 nan 4.420 nan 0.000 0.215 135 P C 2.005 179.307 177.300 0.003 0.000 1.157 135 P CA 1.292 64.379 63.100 -0.021 0.000 0.868 135 P CB -0.096 31.398 31.700 -0.344 0.000 0.788 136 L N -2.035 119.252 121.223 0.107 0.000 2.051 136 L HA -0.288 4.052 4.340 0.001 0.000 0.214 136 L C 2.455 179.527 176.870 0.336 0.000 1.076 136 L CA 1.851 56.906 54.840 0.358 0.000 0.758 136 L CB -0.784 41.659 42.059 0.641 0.000 0.890 136 L HN -0.057 nan 8.230 nan 0.000 0.433 137 Y N 0.255 120.692 120.300 0.228 0.000 2.049 137 Y HA -0.326 4.225 4.550 0.001 0.000 0.277 137 Y C 2.401 178.465 175.900 0.273 0.000 1.143 137 Y CA 2.227 60.472 58.100 0.242 0.000 1.115 137 Y CB -0.423 38.166 38.460 0.215 0.000 0.975 137 Y HN 0.099 nan 8.280 nan 0.000 0.487 138 L N -0.431 121.067 121.223 0.458 0.000 2.010 138 L HA -0.350 3.991 4.340 0.001 0.000 0.219 138 L C 2.481 179.637 176.870 0.477 0.000 1.077 138 L CA 1.846 56.980 54.840 0.490 0.000 0.773 138 L CB -0.906 41.366 42.059 0.355 0.000 0.892 138 L HN 0.346 nan 8.230 nan 0.000 0.436 139 L N -0.886 120.531 121.223 0.323 0.000 2.056 139 L HA -0.106 4.234 4.340 0.001 0.000 0.207 139 L C 2.754 179.813 176.870 0.316 0.000 1.078 139 L CA 1.237 56.254 54.840 0.295 0.000 0.749 139 L CB -1.321 40.840 42.059 0.171 0.000 0.901 139 L HN 0.351 nan 8.230 nan 0.000 0.433 140 G N 0.862 109.817 108.800 0.259 0.000 2.505 140 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 140 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 140 G C 1.591 176.556 174.900 0.108 0.000 1.145 140 G CA 0.950 46.184 45.100 0.224 0.000 0.761 140 G HN 0.296 nan 8.290 nan 0.000 0.571 141 L N -1.000 120.224 121.223 0.000 0.000 2.191 141 L HA -0.071 4.270 4.340 0.001 0.000 0.212 141 L C 2.510 179.237 176.870 -0.238 0.000 1.103 141 L CA 1.075 55.711 54.840 -0.340 0.000 0.769 141 L CB -0.589 41.108 42.059 -0.603 0.000 0.908 141 L HN 0.369 nan 8.230 nan 0.000 0.438 142 Y N 1.180 121.511 120.300 0.052 0.000 2.114 142 Y HA -0.358 4.192 4.550 0.001 0.000 0.282 142 Y C 2.996 178.907 175.900 0.018 0.000 1.165 142 Y CA 1.776 59.956 58.100 0.134 0.000 1.148 142 Y CB -0.038 38.531 38.460 0.180 0.000 0.972 142 Y HN 0.030 nan 8.280 nan 0.000 0.504 143 R N -0.113 120.318 120.500 -0.115 0.000 2.070 143 R HA -0.162 4.179 4.340 0.001 0.000 0.233 143 R C 2.003 178.210 176.300 -0.155 0.000 1.137 143 R CA 2.177 58.159 56.100 -0.196 0.000 0.945 143 R CB -0.604 29.671 30.300 -0.043 0.000 0.845 143 R HN 0.334 nan 8.270 nan 0.000 0.430 144 V N 0.381 120.237 119.914 -0.096 0.000 2.469 144 V HA -0.159 3.961 4.120 0.001 0.000 0.251 144 V C 2.264 178.315 176.094 -0.072 0.000 1.064 144 V CA 1.907 64.187 62.300 -0.033 0.000 1.066 144 V CB -0.974 30.845 31.823 -0.008 0.000 0.667 144 V HN 0.648 nan 8.190 nan 0.000 0.461 145 G N -0.730 107.924 108.800 -0.245 0.000 2.776 145 G HA2 -0.102 3.858 3.960 0.001 0.000 0.209 145 G HA3 -0.102 3.858 3.960 0.001 0.000 0.209 145 G C 1.713 176.559 174.900 -0.090 0.000 1.145 145 G CA 0.155 45.148 45.100 -0.178 0.000 0.791 145 G HN 0.466 nan 8.290 nan 0.000 0.530 146 R N -0.636 119.791 120.500 -0.122 0.000 2.087 146 R HA 0.075 4.416 4.340 0.001 0.000 0.213 146 R C 1.149 177.420 176.300 -0.048 0.000 1.137 146 R CA 0.396 56.434 56.100 -0.104 0.000 1.022 146 R CB -0.555 29.637 30.300 -0.181 0.000 0.920 146 R HN 0.208 nan 8.270 nan 0.000 0.451 147 T N 1.702 116.242 114.554 -0.025 0.000 2.831 147 T HA -0.045 4.306 4.350 0.001 0.000 0.291 147 T C 0.938 175.633 174.700 -0.009 0.000 0.981 147 T CA 0.180 62.285 62.100 0.008 0.000 1.174 147 T CB 0.742 69.642 68.868 0.053 0.000 0.929 147 T HN 0.183 nan 8.240 nan 0.000 0.532 148 Q N 3.524 123.314 119.800 -0.017 0.000 2.444 148 Q HA 0.101 4.441 4.340 0.001 0.000 0.206 148 Q C 0.303 176.272 176.000 -0.051 0.000 0.948 148 Q CA 0.470 56.246 55.803 -0.046 0.000 0.946 148 Q CB 0.112 28.835 28.738 -0.024 0.000 1.027 148 Q HN 0.659 nan 8.270 nan 0.000 0.513 149 M N -0.881 118.721 119.600 0.002 0.000 2.777 149 M HA 0.319 4.800 4.480 0.001 0.000 0.307 149 M C -2.087 174.318 176.300 0.175 0.000 1.228 149 M CA -2.665 52.665 55.300 0.051 0.000 0.871 149 M CB -0.143 32.492 32.600 0.058 0.000 1.721 149 M HN -0.360 nan 8.290 nan 0.000 0.487 150 P HA -0.180 nan 4.420 nan 0.000 0.221 150 P C 1.122 178.579 177.300 0.261 0.000 1.141 150 P CA 1.276 64.564 63.100 0.313 0.000 0.794 150 P CB -0.022 31.771 31.700 0.156 0.000 0.764 151 E N -0.393 119.923 120.200 0.193 0.000 2.267 151 E HA -0.219 4.132 4.350 0.001 0.000 0.197 151 E C 1.766 178.458 176.600 0.154 0.000 0.998 151 E CA 0.819 57.295 56.400 0.127 0.000 0.830 151 E CB -0.393 29.364 29.700 0.095 0.000 0.751 151 E HN 0.440 nan 8.360 nan 0.000 0.491 152 Y N -0.109 120.216 120.300 0.042 0.000 2.128 152 Y HA -0.136 4.414 4.550 0.001 0.000 0.284 152 Y C 1.944 177.890 175.900 0.076 0.000 1.154 152 Y CA 0.944 59.080 58.100 0.060 0.000 1.149 152 Y CB -0.411 38.094 38.460 0.075 0.000 0.976 152 Y HN -0.140 nan 8.280 nan 0.000 0.505 153 R N 0.902 121.001 120.500 -0.668 0.000 2.285 153 R HA -0.035 4.306 4.340 0.001 0.000 0.213 153 R C 1.611 177.792 176.300 -0.198 0.000 1.068 153 R CA 0.680 56.449 56.100 -0.551 0.000 1.004 153 R CB -0.402 29.537 30.300 -0.603 0.000 0.873 153 R HN 0.359 nan 8.270 nan 0.000 0.467 154 K N 0.652 120.998 120.400 -0.090 0.000 2.062 154 K HA -0.025 4.295 4.320 0.001 0.000 0.205 154 K C 1.877 178.489 176.600 0.021 0.000 1.051 154 K CA 1.260 57.536 56.287 -0.019 0.000 0.941 154 K CB 0.008 32.516 32.500 0.013 0.000 0.719 154 K HN -0.084 nan 8.250 nan 0.000 0.440 155 K N 0.178 120.606 120.400 0.046 0.000 2.031 155 K HA 0.072 4.392 4.320 0.001 0.000 0.205 155 K C 1.947 178.627 176.600 0.132 0.000 1.049 155 K CA 0.734 57.087 56.287 0.111 0.000 0.939 155 K CB -0.193 32.376 32.500 0.116 0.000 0.717 155 K HN -0.016 nan 8.250 nan 0.000 0.438 156 L N 0.389 121.657 121.223 0.074 0.000 2.079 156 L HA -0.247 4.093 4.340 0.001 0.000 0.210 156 L C 2.355 179.261 176.870 0.060 0.000 1.081 156 L CA 0.978 55.869 54.840 0.085 0.000 0.752 156 L CB -0.203 41.907 42.059 0.086 0.000 0.896 156 L HN 0.380 nan 8.230 nan 0.000 0.433 157 M N -0.362 119.243 119.600 0.009 0.000 2.255 157 M HA -0.331 4.149 4.480 0.001 0.000 0.260 157 M C 2.063 178.385 176.300 0.036 0.000 1.069 157 M CA 2.175 57.476 55.300 0.001 0.000 1.089 157 M CB -1.065 31.524 32.600 -0.019 0.000 1.269 157 M HN 0.253 nan 8.290 nan 0.000 0.434 158 D N -0.644 119.798 120.400 0.071 0.000 2.178 158 D HA -0.074 4.567 4.640 0.001 0.000 0.201 158 D C 1.806 178.121 176.300 0.025 0.000 0.980 158 D CA 1.432 55.491 54.000 0.099 0.000 0.842 158 D CB -0.437 40.481 40.800 0.197 0.000 0.948 158 D HN 0.538 nan 8.370 nan 0.000 0.472 159 G N 0.210 109.046 108.800 0.060 0.000 2.479 159 G HA2 -0.150 3.811 3.960 0.001 0.000 0.220 159 G HA3 -0.150 3.811 3.960 0.001 0.000 0.220 159 G C 1.549 176.391 174.900 -0.097 0.000 1.115 159 G CA 1.387 46.431 45.100 -0.094 0.000 0.757 159 G HN 0.449 nan 8.290 nan 0.000 0.560 160 L N -2.215 119.017 121.223 0.016 0.000 2.653 160 L HA 0.321 4.661 4.340 0.001 0.000 0.230 160 L C 2.279 179.172 176.870 0.039 0.000 1.055 160 L CA 1.426 56.321 54.840 0.091 0.000 0.880 160 L CB -0.791 41.378 42.059 0.183 0.000 1.195 160 L HN -0.016 nan 8.230 nan 0.000 0.492 161 T N -2.727 111.837 114.554 0.016 0.000 3.077 161 T HA -0.042 4.308 4.350 0.001 0.000 0.269 161 T C 1.327 176.022 174.700 -0.007 0.000 1.146 161 T CA 1.488 63.593 62.100 0.008 0.000 1.091 161 T CB -0.894 67.981 68.868 0.012 0.000 0.892 161 T HN 0.506 nan 8.240 nan 0.000 0.533 162 N N 0.285 118.955 118.700 -0.050 0.000 2.187 162 N HA -0.027 4.714 4.740 0.001 0.000 0.191 162 N C 1.535 177.038 175.510 -0.012 0.000 1.057 162 N CA 0.752 53.755 53.050 -0.078 0.000 0.913 162 N CB -0.080 38.236 38.487 -0.285 0.000 1.089 162 N HN 0.017 nan 8.380 nan 0.000 0.472 163 Q N -0.035 119.781 119.800 0.028 0.000 2.601 163 Q HA -0.366 3.974 4.340 0.001 0.000 0.280 163 Q C 2.016 178.044 176.000 0.046 0.000 2.159 163 Q CA 2.268 58.143 55.803 0.119 0.000 0.923 163 Q CB -1.853 26.979 28.738 0.157 0.000 0.852 163 Q HN 0.642 nan 8.270 nan 0.000 0.674 164 C N 0.631 119.937 119.300 0.009 0.000 2.399 164 C HA -0.162 4.298 4.460 0.001 0.000 0.296 164 C C 2.181 177.146 174.990 -0.042 0.000 1.415 164 C CA 0.562 59.561 59.018 -0.031 0.000 1.798 164 C CB -1.118 26.609 27.740 -0.021 0.000 1.802 164 C HN 0.493 nan 8.230 nan 0.000 0.549 165 K N 0.195 120.587 120.400 -0.013 0.000 2.220 165 K HA -0.294 4.027 4.320 0.001 0.000 0.229 165 K C 1.505 178.084 176.600 -0.035 0.000 0.800 165 K CA 2.214 58.496 56.287 -0.009 0.000 0.965 165 K CB -0.329 32.186 32.500 0.025 0.000 0.560 165 K HN 0.250 nan 8.250 nan 0.000 0.785 166 M N -1.434 118.134 119.600 -0.054 0.000 2.331 166 M HA 0.210 4.690 4.480 0.001 0.000 0.266 166 M C 0.796 177.035 176.300 -0.101 0.000 1.055 166 M CA 0.159 55.431 55.300 -0.047 0.000 1.048 166 M CB 1.071 33.676 32.600 0.009 0.000 1.460 166 M HN 0.480 nan 8.290 nan 0.000 0.519 167 I N -3.147 117.305 120.570 -0.197 0.000 4.866 167 I HA 0.320 4.490 4.170 0.001 0.000 0.325 167 I C -0.831 175.155 176.117 -0.218 0.000 1.240 167 I CA 0.411 61.567 61.300 -0.241 0.000 1.355 167 I CB -0.029 37.703 38.000 -0.447 0.000 1.395 167 I HN 0.241 nan 8.210 nan 0.000 0.479 168 N N 3.033 121.597 118.700 -0.227 0.000 2.729 168 N HA -0.130 4.611 4.740 0.001 0.000 0.259 168 N C 0.008 175.417 175.510 -0.168 0.000 1.119 168 N CA 0.745 53.703 53.050 -0.154 0.000 0.679 168 N CB -1.360 37.072 38.487 -0.092 0.000 0.892 168 N HN 0.599 nan 8.380 nan 0.000 0.558 169 E N 0.501 120.559 120.200 -0.237 0.000 3.751 169 E HA 0.424 4.774 4.350 0.001 0.000 0.281 169 E C 0.725 177.293 176.600 -0.054 0.000 1.086 169 E CA -0.134 56.161 56.400 -0.175 0.000 1.579 169 E CB 0.673 30.194 29.700 -0.298 0.000 1.666 169 E HN 0.392 nan 8.360 nan 0.000 0.655 170 Q N -0.923 118.881 119.800 0.005 0.000 2.885 170 Q HA 0.206 4.546 4.340 0.001 0.000 0.353 170 Q C -0.265 175.862 176.000 0.211 0.000 0.784 170 Q CA -0.832 55.032 55.803 0.102 0.000 0.840 170 Q CB 0.371 29.163 28.738 0.089 0.000 1.306 170 Q HN 0.301 nan 8.270 nan 0.000 0.510 171 F N 1.608 121.597 119.950 0.064 0.000 2.684 171 F HA -0.168 4.359 4.527 0.000 0.000 0.334 171 F C 1.233 177.067 175.800 0.056 0.000 1.170 171 F CA 1.402 59.460 58.000 0.097 0.000 1.376 171 F CB 0.439 39.471 39.000 0.053 0.000 1.056 171 F HN 0.617 nan 8.300 nan 0.000 0.632 172 E N 0.663 120.690 120.200 -0.288 0.000 3.203 172 E HA 0.236 4.587 4.350 0.001 0.000 0.200 172 E C -2.229 174.102 176.600 -0.449 0.000 1.089 172 E CA 0.079 56.305 56.400 -0.290 0.000 1.430 172 E CB -0.263 29.327 29.700 -0.184 0.000 1.328 172 E HN 0.357 nan 8.360 nan 0.000 0.580 173 P HA 0.202 nan 4.420 nan 0.000 0.297 173 P C 0.155 177.019 177.300 -0.726 0.000 1.303 173 P CA 0.164 62.894 63.100 -0.618 0.000 0.753 173 P CB 0.603 31.922 31.700 -0.634 0.000 1.281 174 L N -2.212 118.842 121.223 -0.281 0.000 2.815 174 L HA 0.260 4.600 4.340 0.001 0.000 0.241 174 L C 0.777 177.744 176.870 0.162 0.000 1.047 174 L CA -0.035 54.869 54.840 0.107 0.000 0.939 174 L CB -0.398 41.709 42.059 0.080 0.000 1.490 174 L HN 0.049 nan 8.230 nan 0.000 0.510 175 V N 3.845 123.760 119.914 0.002 0.000 2.485 175 V HA 0.139 4.259 4.120 0.001 0.000 0.287 175 V C -1.286 174.840 176.094 0.055 0.000 1.022 175 V CA -1.157 61.150 62.300 0.011 0.000 1.067 175 V CB 0.686 32.474 31.823 -0.058 0.000 0.967 175 V HN -0.010 nan 8.190 nan 0.000 0.479 176 P HA -0.069 nan 4.420 nan 0.000 0.217 176 P C 0.365 177.752 177.300 0.145 0.000 1.215 176 P CA 0.752 64.023 63.100 0.285 0.000 0.793 176 P CB 0.344 32.183 31.700 0.231 0.000 0.606 177 E N -2.660 117.492 120.200 -0.079 0.000 3.611 177 E HA 0.364 4.715 4.350 0.001 0.000 0.111 177 E C 0.049 176.535 176.600 -0.190 0.000 1.120 177 E CA 0.231 56.523 56.400 -0.181 0.000 0.766 177 E CB 0.489 30.014 29.700 -0.292 0.000 1.996 177 E HN 0.491 nan 8.360 nan 0.000 0.453 178 G N 1.262 109.931 108.800 -0.218 0.000 2.132 178 G HA2 -0.243 3.718 3.960 0.001 0.000 0.234 178 G HA3 -0.243 3.718 3.960 0.001 0.000 0.234 178 G C -0.337 174.523 174.900 -0.067 0.000 0.989 178 G CA 0.479 45.500 45.100 -0.131 0.000 0.676 178 G HN 0.358 nan 8.290 nan 0.000 0.522 179 R N -1.398 119.074 120.500 -0.046 0.000 2.154 179 R HA -0.083 4.257 4.340 0.001 0.000 0.366 179 R C -0.230 176.066 176.300 -0.008 0.000 1.051 179 R CA 0.909 57.005 56.100 -0.008 0.000 0.678 179 R CB -1.591 28.707 30.300 -0.003 0.000 2.221 179 R HN 0.536 nan 8.270 nan 0.000 0.470 180 D N 0.060 120.455 120.400 -0.008 0.000 1.367 180 D HA 0.003 4.643 4.640 0.001 0.000 0.758 180 D C 0.937 177.213 176.300 -0.041 0.000 0.713 180 D CA 0.662 54.651 54.000 -0.019 0.000 1.249 180 D CB -0.376 40.405 40.800 -0.032 0.000 1.531 180 D HN 0.123 nan 8.370 nan 0.000 0.449 181 I N 1.856 122.364 120.570 -0.103 0.000 2.402 181 I HA 0.051 4.221 4.170 0.001 0.000 0.221 181 I C 2.350 178.326 176.117 -0.234 0.000 1.059 181 I CA 1.571 62.726 61.300 -0.241 0.000 1.371 181 I CB -1.027 36.655 38.000 -0.531 0.000 1.182 181 I HN 0.237 nan 8.210 nan 0.000 0.403 182 F N -0.255 119.411 119.950 -0.473 0.000 2.724 182 F HA 0.271 4.799 4.527 0.001 0.000 0.306 182 F C 1.360 176.736 175.800 -0.708 0.000 1.100 182 F CA -0.360 56.981 58.000 -1.097 0.000 1.255 182 F CB -0.701 37.268 39.000 -1.719 0.000 1.072 182 F HN 0.145 nan 8.300 nan 0.000 0.589 183 D N 2.079 122.706 120.400 0.378 0.000 2.397 183 D HA -0.177 4.463 4.640 0.001 0.000 0.219 183 D C 1.578 177.928 176.300 0.083 0.000 0.975 183 D CA 1.293 55.381 54.000 0.147 0.000 0.940 183 D CB -0.754 40.135 40.800 0.149 0.000 0.884 183 D HN 0.443 nan 8.370 nan 0.000 0.505 184 V N -5.236 114.732 119.914 0.090 0.000 3.528 184 V HA 0.224 4.344 4.120 0.001 0.000 0.294 184 V C 1.439 177.703 176.094 0.283 0.000 1.404 184 V CA -0.712 61.683 62.300 0.159 0.000 1.065 184 V CB -0.689 31.214 31.823 0.133 0.000 0.904 184 V HN 0.013 nan 8.190 nan 0.000 0.435 185 W N 2.865 124.195 121.300 0.050 0.000 2.325 185 W HA 0.036 4.696 4.660 0.001 0.000 0.299 185 W C 2.474 179.085 176.519 0.152 0.000 1.215 185 W CA 1.503 58.798 57.345 -0.084 0.000 1.244 185 W CB -1.383 27.814 29.460 -0.439 0.000 1.140 185 W HN 0.421 nan 8.180 nan 0.000 0.523 186 G N -0.595 108.523 108.800 0.531 0.000 2.527 186 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 186 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 186 G C 1.341 176.436 174.900 0.325 0.000 1.117 186 G CA 0.901 46.319 45.100 0.529 0.000 0.759 186 G HN 0.444 nan 8.290 nan 0.000 0.556 187 N N -0.203 118.652 118.700 0.257 0.000 2.412 187 N HA -0.030 4.711 4.740 0.001 0.000 0.184 187 N C -0.246 175.354 175.510 0.151 0.000 1.101 187 N CA -0.201 52.953 53.050 0.173 0.000 0.881 187 N CB 0.147 38.717 38.487 0.139 0.000 0.969 187 N HN 0.111 nan 8.380 nan 0.000 0.459 188 D N 0.722 121.232 120.400 0.182 0.000 2.411 188 D HA -0.003 4.637 4.640 0.001 0.000 0.225 188 D C 1.147 177.528 176.300 0.134 0.000 1.156 188 D CA -0.102 53.980 54.000 0.138 0.000 0.874 188 D CB 1.175 42.041 40.800 0.111 0.000 1.034 188 D HN 0.226 nan 8.370 nan 0.000 0.502 189 S N 3.818 119.576 115.700 0.097 0.000 2.440 189 S HA -0.207 4.263 4.470 0.001 0.000 0.240 189 S C 1.286 175.924 174.600 0.064 0.000 1.014 189 S CA 0.899 59.144 58.200 0.075 0.000 0.980 189 S CB 0.015 63.259 63.200 0.072 0.000 0.775 189 S HN 0.458 nan 8.310 nan 0.000 0.499 190 N N 0.056 118.805 118.700 0.081 0.000 2.290 190 N HA 0.052 4.792 4.740 0.001 0.000 0.179 190 N C 1.357 176.914 175.510 0.079 0.000 1.016 190 N CA 1.070 54.160 53.050 0.067 0.000 0.871 190 N CB -0.535 37.993 38.487 0.068 0.000 0.987 190 N HN 0.684 nan 8.380 nan 0.000 0.431 191 Y N 2.235 122.504 120.300 -0.051 0.000 2.049 191 Y HA -0.301 4.249 4.550 0.001 0.000 0.277 191 Y C 2.795 178.614 175.900 -0.135 0.000 1.143 191 Y CA 2.567 60.612 58.100 -0.092 0.000 1.115 191 Y CB -0.565 37.841 38.460 -0.089 0.000 0.975 191 Y HN 0.143 nan 8.280 nan 0.000 0.487 192 T N -1.351 113.051 114.554 -0.252 0.000 2.685 192 T HA -0.299 4.052 4.350 0.001 0.000 0.268 192 T C 1.717 176.201 174.700 -0.360 0.000 1.034 192 T CA 2.072 63.895 62.100 -0.462 0.000 1.149 192 T CB -0.596 68.132 68.868 -0.233 0.000 0.860 192 T HN 0.367 nan 8.240 nan 0.000 0.449 193 K N 0.527 120.845 120.400 -0.138 0.000 2.160 193 K HA 0.030 4.350 4.320 0.001 0.000 0.206 193 K C 2.261 178.874 176.600 0.021 0.000 1.047 193 K CA 1.634 57.937 56.287 0.027 0.000 0.930 193 K CB -0.383 32.201 32.500 0.140 0.000 0.720 193 K HN 0.490 nan 8.250 nan 0.000 0.450 194 I N 0.010 120.543 120.570 -0.061 0.000 2.233 194 I HA -0.248 3.922 4.170 0.001 0.000 0.243 194 I C 2.094 178.082 176.117 -0.215 0.000 1.093 194 I CA 0.846 62.131 61.300 -0.026 0.000 1.380 194 I CB -0.257 37.772 38.000 0.048 0.000 1.067 194 I HN -0.076 nan 8.210 nan 0.000 0.413 195 V N 1.381 121.046 119.914 -0.415 0.000 2.282 195 V HA -0.363 3.757 4.120 0.001 0.000 0.249 195 V C 2.752 178.625 176.094 -0.367 0.000 1.057 195 V CA 2.230 64.273 62.300 -0.428 0.000 1.032 195 V CB -1.150 30.235 31.823 -0.730 0.000 0.645 195 V HN 0.520 nan 8.190 nan 0.000 0.447 196 A N -0.162 122.342 122.820 -0.526 0.000 1.877 196 A HA -0.114 4.206 4.320 0.001 0.000 0.216 196 A C 2.442 179.623 177.584 -0.672 0.000 1.186 196 A CA 2.201 53.712 52.037 -0.876 0.000 0.620 196 A CB -0.870 17.160 19.000 -1.617 0.000 0.822 196 A HN 0.598 nan 8.150 nan 0.000 0.443 197 A N -0.601 122.092 122.820 -0.212 0.000 1.902 197 A HA -0.019 4.302 4.320 0.001 0.000 0.217 197 A C 2.254 179.744 177.584 -0.157 0.000 1.181 197 A CA 1.853 53.901 52.037 0.017 0.000 0.623 197 A CB -1.006 17.987 19.000 -0.012 0.000 0.818 197 A HN 0.391 nan 8.150 nan 0.000 0.443 198 V N 0.247 120.030 119.914 -0.218 0.000 2.255 198 V HA -0.296 3.824 4.120 0.001 0.000 0.247 198 V C 2.314 178.459 176.094 0.086 0.000 1.051 198 V CA 2.613 64.841 62.300 -0.120 0.000 1.018 198 V CB -0.847 30.960 31.823 -0.026 0.000 0.641 198 V HN 0.718 nan 8.190 nan 0.000 0.445 199 D N -0.743 119.675 120.400 0.029 0.000 2.097 199 D HA -0.249 4.391 4.640 0.001 0.000 0.195 199 D C 2.202 178.604 176.300 0.171 0.000 0.989 199 D CA 1.787 55.882 54.000 0.159 0.000 0.827 199 D CB -0.157 40.733 40.800 0.149 0.000 0.966 199 D HN 0.361 nan 8.370 nan 0.000 0.456 200 M N -0.775 118.748 119.600 -0.128 0.000 2.202 200 M HA -0.154 4.327 4.480 0.001 0.000 0.262 200 M C 1.687 178.147 176.300 0.267 0.000 1.063 200 M CA 1.246 56.594 55.300 0.080 0.000 1.097 200 M CB -0.156 32.415 32.600 -0.048 0.000 1.382 200 M HN 0.183 nan 8.290 nan 0.000 0.413 201 F N 0.234 120.207 119.950 0.038 0.000 2.098 201 F HA -0.104 4.424 4.527 0.001 0.000 0.294 201 F C 1.371 177.199 175.800 0.048 0.000 1.107 201 F CA 1.718 59.734 58.000 0.028 0.000 1.234 201 F CB -0.436 38.388 39.000 -0.294 0.000 1.002 201 F HN 0.063 nan 8.300 nan 0.000 0.472 202 F N -0.885 119.277 119.950 0.353 0.000 2.558 202 F HA -0.074 4.453 4.527 0.001 0.000 0.298 202 F C 2.302 178.151 175.800 0.082 0.000 1.119 202 F CA 0.959 59.083 58.000 0.206 0.000 1.451 202 F CB -0.607 38.565 39.000 0.286 0.000 1.091 202 F HN 0.153 nan 8.300 nan 0.000 0.563 203 H N -0.071 119.099 119.070 0.167 0.000 2.491 203 H HA -0.186 4.370 4.556 0.001 0.000 0.290 203 H C 2.084 177.327 175.328 -0.142 0.000 1.050 203 H CA 1.672 57.755 56.048 0.057 0.000 1.309 203 H CB 0.122 29.941 29.762 0.095 0.000 1.392 203 H HN 0.229 nan 8.280 nan 0.000 0.554 204 M N -0.486 118.932 119.600 -0.304 0.000 2.191 204 M HA 0.106 4.586 4.480 0.001 0.000 0.262 204 M C 0.035 175.854 176.300 -0.801 0.000 1.083 204 M CA 1.329 56.166 55.300 -0.771 0.000 1.154 204 M CB 0.045 31.862 32.600 -1.305 0.000 1.344 204 M HN 0.124 nan 8.290 nan 0.000 0.431 205 F N 1.318 121.068 119.950 -0.334 0.000 2.871 205 F HA 0.338 4.866 4.527 0.001 0.000 0.317 205 F C 1.151 176.961 175.800 0.016 0.000 1.193 205 F CA -0.319 57.579 58.000 -0.169 0.000 1.311 205 F CB -0.908 37.961 39.000 -0.219 0.000 1.380 205 F HN 0.128 nan 8.300 nan 0.000 0.557 206 K N 0.556 120.965 120.400 0.016 0.000 2.127 206 K HA -0.228 4.093 4.320 0.001 0.000 0.212 206 K C 0.572 177.231 176.600 0.099 0.000 1.050 206 K CA 1.485 57.789 56.287 0.029 0.000 0.929 206 K CB -0.067 32.383 32.500 -0.084 0.000 0.715 206 K HN 0.314 nan 8.250 nan 0.000 0.457 207 K N 1.124 121.595 120.400 0.118 0.000 2.266 207 K HA 0.140 4.461 4.320 0.001 0.000 0.274 207 K C -0.862 175.867 176.600 0.214 0.000 1.090 207 K CA -0.232 56.124 56.287 0.115 0.000 0.925 207 K CB 0.739 33.276 32.500 0.061 0.000 1.225 207 K HN 0.125 nan 8.250 nan 0.000 0.458 208 H N 2.007 121.118 119.070 0.067 0.000 3.151 208 H HA -0.027 4.530 4.556 0.001 0.000 0.333 208 H C 0.269 175.582 175.328 -0.025 0.000 1.093 208 H CA -0.357 55.743 56.048 0.086 0.000 1.342 208 H CB 1.122 31.045 29.762 0.268 0.000 1.983 208 H HN 0.720 nan 8.280 nan 0.000 0.503 209 E N 1.643 121.801 120.200 -0.070 0.000 2.147 209 E HA -0.178 4.172 4.350 0.001 0.000 0.199 209 E C 1.060 177.641 176.600 -0.030 0.000 1.005 209 E CA 2.011 58.388 56.400 -0.038 0.000 0.810 209 E CB -0.154 29.494 29.700 -0.086 0.000 0.736 209 E HN 0.338 nan 8.360 nan 0.000 0.460 210 C N 0.543 119.945 119.300 0.170 0.000 2.697 210 C HA 0.423 4.883 4.460 0.001 0.000 0.267 210 C C 2.493 176.894 174.990 -0.981 0.000 1.278 210 C CA -0.029 58.767 59.018 -0.370 0.000 1.708 210 C CB -0.859 26.862 27.740 -0.032 0.000 1.860 210 C HN 0.606 nan 8.230 nan 0.000 0.589 211 A N 1.439 123.776 122.820 -0.804 0.000 2.225 211 A HA -0.115 4.206 4.320 0.001 0.000 0.215 211 A C 2.179 179.445 177.584 -0.531 0.000 1.164 211 A CA 1.723 53.132 52.037 -1.045 0.000 0.710 211 A CB -0.487 18.345 19.000 -0.280 0.000 0.780 211 A HN 0.716 nan 8.150 nan 0.000 0.473 212 S N -0.782 114.654 115.700 -0.441 0.000 2.442 212 S HA -0.140 4.331 4.470 0.001 0.000 0.236 212 S C 1.564 176.131 174.600 -0.054 0.000 1.007 212 S CA 0.991 59.069 58.200 -0.204 0.000 0.965 212 S CB -1.032 62.054 63.200 -0.190 0.000 0.773 212 S HN 0.572 nan 8.310 nan 0.000 0.504 213 F N 1.979 121.876 119.950 -0.087 0.000 2.373 213 F HA -0.039 4.488 4.527 0.001 0.000 0.300 213 F C 2.809 178.711 175.800 0.169 0.000 1.080 213 F CA 0.278 58.319 58.000 0.070 0.000 1.417 213 F CB -0.194 38.872 39.000 0.111 0.000 1.070 213 F HN 0.119 nan 8.300 nan 0.000 0.546 214 R N 0.165 120.841 120.500 0.295 0.000 2.139 214 R HA -0.198 4.142 4.340 0.001 0.000 0.243 214 R C 0.489 176.959 176.300 0.283 0.000 1.145 214 R CA 0.543 56.820 56.100 0.296 0.000 0.976 214 R CB -1.166 29.273 30.300 0.231 0.000 0.866 214 R HN 0.323 nan 8.270 nan 0.000 0.449 215 Y N 0.897 121.297 120.300 0.167 0.000 2.903 215 Y HA -0.095 4.456 4.550 0.001 0.000 0.338 215 Y C 1.665 177.665 175.900 0.167 0.000 1.265 215 Y CA 1.213 59.402 58.100 0.148 0.000 1.532 215 Y CB 0.366 38.910 38.460 0.139 0.000 1.293 215 Y HN 0.511 nan 8.280 nan 0.000 0.609 216 G N 3.169 111.985 108.800 0.027 0.000 2.413 216 G HA2 -0.454 3.506 3.960 0.001 0.000 0.259 216 G HA3 -0.454 3.506 3.960 0.001 0.000 0.259 216 G C 1.104 176.141 174.900 0.227 0.000 1.003 216 G CA 1.109 46.311 45.100 0.171 0.000 0.629 216 G HN 0.806 nan 8.290 nan 0.000 0.548 217 T N -0.271 114.434 114.554 0.252 0.000 3.113 217 T HA 0.363 4.713 4.350 0.001 0.000 0.256 217 T C 2.172 177.009 174.700 0.228 0.000 1.131 217 T CA 1.012 63.260 62.100 0.246 0.000 1.074 217 T CB -0.141 68.862 68.868 0.224 0.000 0.944 217 T HN 0.474 nan 8.240 nan 0.000 0.516 218 I N 1.284 121.960 120.570 0.176 0.000 2.716 218 I HA -0.004 4.167 4.170 0.001 0.000 0.259 218 I C 1.780 177.977 176.117 0.134 0.000 1.172 218 I CA 0.743 62.139 61.300 0.160 0.000 1.478 218 I CB 0.241 38.305 38.000 0.107 0.000 1.104 218 I HN 0.145 nan 8.210 nan 0.000 0.439 219 V N -1.338 118.631 119.914 0.092 0.000 3.611 219 V HA 0.016 4.137 4.120 0.001 0.000 0.281 219 V C 1.770 177.927 176.094 0.106 0.000 1.247 219 V CA 1.089 63.418 62.300 0.049 0.000 1.198 219 V CB -1.254 30.539 31.823 -0.051 0.000 0.977 219 V HN 0.491 nan 8.190 nan 0.000 0.445 220 S N 0.071 115.901 115.700 0.216 0.000 2.503 220 S HA 0.134 4.604 4.470 0.001 0.000 0.215 220 S C 1.248 175.928 174.600 0.133 0.000 1.003 220 S CA -0.141 58.214 58.200 0.257 0.000 0.910 220 S CB -0.248 63.139 63.200 0.312 0.000 0.790 220 S HN 0.715 nan 8.310 nan 0.000 0.514 221 R N 0.575 121.105 120.500 0.051 0.000 2.296 221 R HA 0.287 4.628 4.340 0.001 0.000 0.323 221 R C -0.828 175.351 176.300 -0.202 0.000 1.067 221 R CA -0.085 55.780 56.100 -0.390 0.000 0.946 221 R CB -0.759 29.368 30.300 -0.288 0.000 0.991 221 R HN 0.370 nan 8.270 nan 0.000 0.448 222 F N 0.875 120.657 119.950 -0.279 0.000 2.884 222 F HA -0.305 4.222 4.527 0.001 0.000 0.294 222 F C 0.435 176.196 175.800 -0.065 0.000 0.723 222 F CA 0.991 58.897 58.000 -0.156 0.000 1.294 222 F CB -1.014 37.904 39.000 -0.137 0.000 1.551 222 F HN 0.602 nan 8.300 nan 0.000 0.363 223 K N 1.816 122.259 120.400 0.073 0.000 2.511 223 K HA 0.029 4.349 4.320 0.001 0.000 0.280 223 K C 0.580 177.233 176.600 0.088 0.000 1.008 223 K CA 0.975 57.310 56.287 0.081 0.000 1.050 223 K CB 0.223 32.772 32.500 0.082 0.000 0.889 223 K HN 0.264 nan 8.250 nan 0.000 0.484 224 D N 2.145 122.593 120.400 0.080 0.000 2.870 224 D HA -0.169 4.471 4.640 0.001 0.000 0.228 224 D C -0.833 175.538 176.300 0.119 0.000 1.147 224 D CA 0.930 54.975 54.000 0.076 0.000 0.757 224 D CB -1.805 39.029 40.800 0.058 0.000 1.091 224 D HN 0.507 nan 8.370 nan 0.000 0.429 225 C N -0.087 119.298 119.300 0.142 0.000 2.814 225 C HA 0.659 5.119 4.460 0.001 0.000 0.242 225 C C 2.056 177.105 174.990 0.098 0.000 1.704 225 C CA -0.204 58.920 59.018 0.178 0.000 1.608 225 C CB -0.316 27.568 27.740 0.239 0.000 2.939 225 C HN 0.538 nan 8.230 nan 0.000 0.512 226 A N 1.135 124.005 122.820 0.082 0.000 1.933 226 A HA 0.075 4.395 4.320 0.001 0.000 0.218 226 A C 2.337 180.001 177.584 0.133 0.000 1.175 226 A CA 2.059 54.140 52.037 0.073 0.000 0.628 226 A CB -0.455 18.577 19.000 0.054 0.000 0.814 226 A HN 0.698 nan 8.150 nan 0.000 0.444 227 A N -0.092 122.833 122.820 0.175 0.000 1.883 227 A HA -0.095 4.226 4.320 0.001 0.000 0.217 227 A C 2.161 179.873 177.584 0.214 0.000 1.186 227 A CA 1.507 53.709 52.037 0.275 0.000 0.624 227 A CB -0.680 18.429 19.000 0.181 0.000 0.822 227 A HN 0.475 nan 8.150 nan 0.000 0.444 228 L N -0.889 120.396 121.223 0.104 0.000 2.043 228 L HA -0.295 4.045 4.340 0.001 0.000 0.212 228 L C 3.101 179.968 176.870 -0.006 0.000 1.075 228 L CA 1.375 56.241 54.840 0.043 0.000 0.752 228 L CB -0.542 41.448 42.059 -0.113 0.000 0.891 228 L HN 0.499 nan 8.230 nan 0.000 0.432 229 A N -0.593 122.161 122.820 -0.110 0.000 1.898 229 A HA -0.222 4.099 4.320 0.001 0.000 0.216 229 A C 2.411 179.806 177.584 -0.315 0.000 1.181 229 A CA 2.096 53.956 52.037 -0.294 0.000 0.620 229 A CB -0.853 17.968 19.000 -0.300 0.000 0.819 229 A HN 0.501 nan 8.150 nan 0.000 0.442 230 T N -2.605 111.952 114.554 0.005 0.000 2.867 230 T HA -0.145 4.205 4.350 0.001 0.000 0.268 230 T C 1.655 176.507 174.700 0.253 0.000 1.057 230 T CA 1.624 63.783 62.100 0.098 0.000 1.136 230 T CB -0.444 68.566 68.868 0.237 0.000 0.874 230 T HN 0.326 nan 8.240 nan 0.000 0.466 231 F N 2.320 122.429 119.950 0.264 0.000 2.146 231 F HA 0.229 4.756 4.527 0.001 0.000 0.298 231 F C 2.396 178.281 175.800 0.140 0.000 1.096 231 F CA 0.916 59.125 58.000 0.348 0.000 1.275 231 F CB -1.030 38.159 39.000 0.314 0.000 1.008 231 F HN 0.251 nan 8.300 nan 0.000 0.480 232 G N -0.780 107.955 108.800 -0.109 0.000 2.440 232 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 232 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 232 G C 1.540 176.392 174.900 -0.081 0.000 1.154 232 G CA 1.204 46.166 45.100 -0.230 0.000 0.767 232 G HN 0.573 nan 8.290 nan 0.000 0.552 233 H N -0.895 118.132 119.070 -0.071 0.000 2.353 233 H HA -0.014 4.542 4.556 0.001 0.000 0.300 233 H C 2.484 177.746 175.328 -0.110 0.000 1.090 233 H CA 0.551 56.550 56.048 -0.083 0.000 1.327 233 H CB 0.053 29.779 29.762 -0.060 0.000 1.383 233 H HN 0.240 nan 8.280 nan 0.000 0.508 234 L N 0.808 122.055 121.223 0.040 0.000 2.012 234 L HA -0.209 4.132 4.340 0.001 0.000 0.210 234 L C 2.259 179.079 176.870 -0.083 0.000 1.073 234 L CA 1.414 56.225 54.840 -0.049 0.000 0.748 234 L CB -0.770 41.313 42.059 0.041 0.000 0.891 234 L HN 0.385 nan 8.230 nan 0.000 0.431 235 C N -0.658 118.576 119.300 -0.110 0.000 2.432 235 C HA -0.120 4.340 4.460 0.001 0.000 0.277 235 C C 2.637 177.568 174.990 -0.097 0.000 1.249 235 C CA 0.352 59.298 59.018 -0.119 0.000 1.725 235 C CB -0.936 26.672 27.740 -0.219 0.000 2.028 235 C HN 0.433 nan 8.230 nan 0.000 0.477 236 K N 0.532 120.880 120.400 -0.086 0.000 2.209 236 K HA -0.002 4.318 4.320 0.001 0.000 0.204 236 K C 1.727 178.271 176.600 -0.093 0.000 1.048 236 K CA 0.963 57.206 56.287 -0.073 0.000 0.940 236 K CB -0.415 32.056 32.500 -0.048 0.000 0.729 236 K HN 0.485 nan 8.250 nan 0.000 0.451 237 I N 1.195 121.697 120.570 -0.114 0.000 3.783 237 I HA -0.097 4.073 4.170 0.001 0.000 0.310 237 I C 1.439 177.445 176.117 -0.185 0.000 1.274 237 I CA 1.014 62.226 61.300 -0.147 0.000 1.294 237 I CB -0.094 37.809 38.000 -0.161 0.000 1.051 237 I HN 0.126 nan 8.210 nan 0.000 0.435 238 T N -3.496 110.942 114.554 -0.193 0.000 3.015 238 T HA 0.253 4.604 4.350 0.001 0.000 0.250 238 T C 1.555 176.170 174.700 -0.142 0.000 1.057 238 T CA 0.756 62.719 62.100 -0.229 0.000 1.066 238 T CB 0.574 69.263 68.868 -0.298 0.000 0.959 238 T HN 0.362 nan 8.240 nan 0.000 0.488 239 G N 1.601 110.342 108.800 -0.098 0.000 2.199 239 G HA2 -0.241 3.719 3.960 0.001 0.000 0.254 239 G HA3 -0.241 3.719 3.960 0.001 0.000 0.254 239 G C 0.078 174.961 174.900 -0.029 0.000 0.982 239 G CA 0.246 45.308 45.100 -0.062 0.000 0.632 239 G HN 0.584 nan 8.290 nan 0.000 0.529 240 M N 1.937 121.530 119.600 -0.012 0.000 2.228 240 M HA 0.467 4.947 4.480 0.001 0.000 0.326 240 M C 1.429 177.756 176.300 0.044 0.000 1.122 240 M CA 0.206 55.535 55.300 0.048 0.000 1.161 240 M CB 0.999 33.673 32.600 0.124 0.000 1.437 240 M HN 0.482 nan 8.290 nan 0.000 0.465 241 S N -0.225 115.516 115.700 0.068 0.000 2.596 241 S HA 0.073 4.544 4.470 0.001 0.000 0.260 241 S C 1.237 175.888 174.600 0.085 0.000 1.336 241 S CA -0.116 58.118 58.200 0.057 0.000 0.993 241 S CB 0.691 63.932 63.200 0.068 0.000 0.923 241 S HN 0.867 nan 8.310 nan 0.000 0.567 242 T N -1.086 113.508 114.554 0.067 0.000 2.904 242 T HA -0.112 4.238 4.350 0.001 0.000 0.267 242 T C 1.441 176.298 174.700 0.261 0.000 1.059 242 T CA 1.079 63.255 62.100 0.126 0.000 1.137 242 T CB -0.624 68.300 68.868 0.094 0.000 0.879 242 T HN 0.759 nan 8.240 nan 0.000 0.467 243 E N 1.363 121.672 120.200 0.181 0.000 2.158 243 E HA -0.086 4.265 4.350 0.001 0.000 0.191 243 E C 1.533 178.241 176.600 0.180 0.000 0.982 243 E CA 0.921 57.424 56.400 0.171 0.000 0.823 243 E CB -0.452 29.316 29.700 0.114 0.000 0.766 243 E HN 0.469 nan 8.360 nan 0.000 0.468 244 D N 1.396 121.908 120.400 0.186 0.000 2.123 244 D HA -0.065 4.576 4.640 0.001 0.000 0.200 244 D C 2.220 178.717 176.300 0.328 0.000 0.976 244 D CA 0.730 54.864 54.000 0.222 0.000 0.831 244 D CB -0.136 40.790 40.800 0.209 0.000 0.974 244 D HN 0.003 nan 8.370 nan 0.000 0.469 245 V N 1.002 121.131 119.914 0.359 0.000 2.332 245 V HA -0.267 3.853 4.120 0.001 0.000 0.248 245 V C 2.440 178.829 176.094 0.491 0.000 1.055 245 V CA 1.986 64.576 62.300 0.484 0.000 1.038 245 V CB -0.762 31.373 31.823 0.521 0.000 0.651 245 V HN 0.248 nan 8.190 nan 0.000 0.450 246 T N 0.005 114.805 114.554 0.410 0.000 2.720 246 T HA -0.220 4.131 4.350 0.001 0.000 0.268 246 T C 1.961 176.755 174.700 0.157 0.000 1.037 246 T CA 2.192 64.454 62.100 0.270 0.000 1.144 246 T CB -0.479 68.498 68.868 0.183 0.000 0.864 246 T HN 0.802 nan 8.240 nan 0.000 0.444 247 T N -1.785 112.848 114.554 0.132 0.000 2.995 247 T HA -0.092 4.258 4.350 0.001 0.000 0.269 247 T C 1.525 176.167 174.700 -0.096 0.000 1.091 247 T CA 0.452 62.550 62.100 -0.004 0.000 1.128 247 T CB -0.633 68.207 68.868 -0.047 0.000 0.891 247 T HN 0.540 nan 8.240 nan 0.000 0.492 248 W N 1.359 122.606 121.300 -0.089 0.000 2.937 248 W HA 0.433 5.093 4.660 0.001 0.000 0.245 248 W C 0.406 176.847 176.519 -0.131 0.000 1.306 248 W CA -0.879 56.323 57.345 -0.238 0.000 1.470 248 W CB -0.207 28.779 29.460 -0.791 0.000 1.132 248 W HN 0.209 nan 8.180 nan 0.000 0.675 249 I N 1.924 122.502 120.570 0.013 0.000 2.668 249 I HA -0.145 4.026 4.170 0.001 0.000 0.285 249 I C 0.767 176.754 176.117 -0.216 0.000 1.168 249 I CA 0.948 62.060 61.300 -0.313 0.000 1.424 249 I CB 0.440 38.257 38.000 -0.305 0.000 1.377 249 I HN -0.084 nan 8.210 nan 0.000 0.560 250 L N 6.109 127.182 121.223 -0.249 0.000 3.333 250 L HA 0.253 4.593 4.340 0.001 0.000 0.299 250 L C -0.945 175.864 176.870 -0.102 0.000 1.256 250 L CA -0.166 54.606 54.840 -0.113 0.000 1.037 250 L CB -0.122 41.938 42.059 0.001 0.000 1.423 250 L HN 0.664 nan 8.230 nan 0.000 0.605 251 N N -1.071 117.533 118.700 -0.159 0.000 2.308 251 N HA 0.338 5.078 4.740 0.001 0.000 0.283 251 N C 0.242 175.688 175.510 -0.107 0.000 1.105 251 N CA -0.896 52.093 53.050 -0.101 0.000 0.840 251 N CB 1.307 39.746 38.487 -0.081 0.000 1.633 251 N HN -0.211 nan 8.380 nan 0.000 0.476 252 R N 0.925 121.383 120.500 -0.070 0.000 2.122 252 R HA -0.198 4.143 4.340 0.001 0.000 0.236 252 R C 1.100 177.360 176.300 -0.067 0.000 1.129 252 R CA 2.038 58.100 56.100 -0.063 0.000 0.925 252 R CB -0.114 30.160 30.300 -0.044 0.000 0.850 252 R HN 0.777 nan 8.270 nan 0.000 0.431 253 E N 0.228 120.393 120.200 -0.058 0.000 2.401 253 E HA -0.118 4.232 4.350 0.001 0.000 0.199 253 E C 1.905 178.482 176.600 -0.038 0.000 1.023 253 E CA 0.904 57.276 56.400 -0.045 0.000 0.859 253 E CB -0.241 29.434 29.700 -0.043 0.000 0.780 253 E HN 0.265 nan 8.360 nan 0.000 0.523 254 V N 1.653 121.525 119.914 -0.072 0.000 2.407 254 V HA -0.102 4.019 4.120 0.001 0.000 0.245 254 V C 2.600 178.650 176.094 -0.072 0.000 1.041 254 V CA 1.477 63.739 62.300 -0.063 0.000 1.040 254 V CB -0.683 30.997 31.823 -0.238 0.000 0.671 254 V HN 0.378 nan 8.190 nan 0.000 0.455 255 A N 0.126 122.879 122.820 -0.112 0.000 1.883 255 A HA -0.281 4.040 4.320 0.001 0.000 0.217 255 A C 1.965 179.505 177.584 -0.073 0.000 1.186 255 A CA 2.178 54.157 52.037 -0.097 0.000 0.624 255 A CB -0.766 18.179 19.000 -0.091 0.000 0.822 255 A HN 0.515 nan 8.150 nan 0.000 0.444 256 D N -0.449 119.916 120.400 -0.058 0.000 2.177 256 D HA -0.206 4.435 4.640 0.001 0.000 0.189 256 D C 1.870 178.141 176.300 -0.049 0.000 1.002 256 D CA 1.896 55.869 54.000 -0.044 0.000 0.845 256 D CB -0.539 40.240 40.800 -0.035 0.000 0.960 256 D HN 0.627 nan 8.370 nan 0.000 0.447 257 E N -0.588 119.586 120.200 -0.044 0.000 2.049 257 E HA -0.232 4.118 4.350 0.001 0.000 0.198 257 E C 1.938 178.460 176.600 -0.131 0.000 1.007 257 E CA 1.385 57.752 56.400 -0.055 0.000 0.809 257 E CB -0.150 29.558 29.700 0.013 0.000 0.749 257 E HN 0.125 nan 8.360 nan 0.000 0.450 258 M N -0.089 119.412 119.600 -0.165 0.000 2.065 258 M HA -0.179 4.302 4.480 0.001 0.000 0.259 258 M C 2.053 178.254 176.300 -0.165 0.000 1.069 258 M CA 1.485 56.625 55.300 -0.265 0.000 1.110 258 M CB -0.432 32.031 32.600 -0.228 0.000 1.328 258 M HN 0.047 nan 8.290 nan 0.000 0.405 259 V N 0.849 120.704 119.914 -0.098 0.000 2.278 259 V HA -0.368 3.752 4.120 0.001 0.000 0.251 259 V C 2.548 178.630 176.094 -0.020 0.000 1.062 259 V CA 2.516 64.785 62.300 -0.052 0.000 1.038 259 V CB -1.251 30.549 31.823 -0.038 0.000 0.646 259 V HN 0.777 nan 8.190 nan 0.000 0.447 260 Q N -0.612 119.178 119.800 -0.018 0.000 2.181 260 Q HA -0.240 4.100 4.340 0.001 0.000 0.205 260 Q C 2.111 178.154 176.000 0.072 0.000 0.980 260 Q CA 2.134 57.961 55.803 0.039 0.000 0.862 260 Q CB -0.148 28.586 28.738 -0.007 0.000 0.905 260 Q HN 0.637 nan 8.270 nan 0.000 0.429 261 M N -0.680 118.920 119.600 -0.001 0.000 2.388 261 M HA 0.018 4.499 4.480 0.001 0.000 0.265 261 M C 1.141 177.571 176.300 0.218 0.000 1.088 261 M CA 0.615 55.971 55.300 0.093 0.000 1.134 261 M CB 0.258 32.841 32.600 -0.028 0.000 1.384 261 M HN 0.224 nan 8.290 nan 0.000 0.447 262 M N 0.735 120.389 119.600 0.089 0.000 2.493 262 M HA 0.241 4.722 4.480 0.001 0.000 0.244 262 M C -0.107 176.249 176.300 0.095 0.000 1.182 262 M CA -0.309 55.046 55.300 0.092 0.000 0.981 262 M CB -0.942 31.669 32.600 0.019 0.000 1.551 262 M HN 0.150 nan 8.290 nan 0.000 0.476 263 L N 3.363 124.656 121.223 0.117 0.000 2.525 263 L HA 0.119 4.460 4.340 0.001 0.000 0.278 263 L C -2.123 174.773 176.870 0.044 0.000 1.218 263 L CA -0.583 54.266 54.840 0.015 0.000 0.878 263 L CB 0.033 41.999 42.059 -0.156 0.000 1.127 263 L HN 0.039 nan 8.230 nan 0.000 0.492 264 P HA 0.326 nan 4.420 nan 0.000 0.276 264 P C -0.008 177.320 177.300 0.047 0.000 1.252 264 P CA 0.148 63.268 63.100 0.034 0.000 0.802 264 P CB 0.667 32.376 31.700 0.014 0.000 1.035 265 G N 0.628 109.462 108.800 0.058 0.000 2.273 265 G HA2 -0.234 3.726 3.960 0.001 0.000 0.280 265 G HA3 -0.234 3.726 3.960 0.001 0.000 0.280 265 G C 0.524 175.517 174.900 0.154 0.000 1.047 265 G CA -0.079 45.062 45.100 0.068 0.000 0.869 265 G HN 0.517 nan 8.290 nan 0.000 0.502 266 Q N -0.747 119.164 119.800 0.185 0.000 2.217 266 Q HA 0.232 4.572 4.340 0.001 0.000 0.217 266 Q C 0.997 177.136 176.000 0.232 0.000 0.844 266 Q CA 0.472 56.490 55.803 0.357 0.000 0.957 266 Q CB 0.506 29.516 28.738 0.453 0.000 1.127 266 Q HN 0.837 nan 8.270 nan 0.000 0.503 267 E N 0.425 120.642 120.200 0.028 0.000 2.868 267 E HA -0.215 4.135 4.350 0.001 0.000 0.278 267 E C 0.987 177.603 176.600 0.026 0.000 1.009 267 E CA 0.524 56.881 56.400 -0.072 0.000 0.856 267 E CB -1.441 28.052 29.700 -0.346 0.000 1.428 267 E HN 0.568 nan 8.360 nan 0.000 0.423 268 I N -1.575 119.036 120.570 0.068 0.000 2.394 268 I HA -0.160 4.011 4.170 0.001 0.000 0.251 268 I C 1.649 177.805 176.117 0.065 0.000 1.136 268 I CA 1.900 63.236 61.300 0.060 0.000 1.425 268 I CB -0.269 37.730 38.000 -0.003 0.000 1.079 268 I HN 0.015 nan 8.210 nan 0.000 0.425 269 D N 0.746 121.172 120.400 0.044 0.000 2.340 269 D HA 0.012 4.652 4.640 0.001 0.000 0.220 269 D C 0.768 177.082 176.300 0.022 0.000 1.039 269 D CA 0.134 54.155 54.000 0.035 0.000 0.866 269 D CB -0.196 40.623 40.800 0.032 0.000 0.913 269 D HN 0.324 nan 8.370 nan 0.000 0.523 270 K N 0.146 120.553 120.400 0.011 0.000 2.258 270 K HA 0.392 4.712 4.320 0.001 0.000 0.264 270 K C 0.983 177.585 176.600 0.003 0.000 1.007 270 K CA 0.066 56.346 56.287 -0.011 0.000 0.941 270 K CB 1.414 33.889 32.500 -0.043 0.000 0.966 270 K HN 0.043 nan 8.250 nan 0.000 0.480 271 A N 3.164 125.975 122.820 -0.014 0.000 1.824 271 A HA -0.135 4.186 4.320 0.001 0.000 0.215 271 A C -0.136 177.456 177.584 0.014 0.000 1.209 271 A CA 1.566 53.604 52.037 0.003 0.000 0.614 271 A CB -0.307 18.661 19.000 -0.053 0.000 0.852 271 A HN 0.785 nan 8.150 nan 0.000 0.447 272 D N -0.792 119.580 120.400 -0.046 0.000 2.438 272 D HA 0.489 5.129 4.640 0.001 0.000 0.257 272 D C -0.370 175.996 176.300 0.109 0.000 1.148 272 D CA 0.008 53.995 54.000 -0.022 0.000 0.902 272 D CB 1.279 41.968 40.800 -0.185 0.000 1.062 272 D HN 0.302 nan 8.370 nan 0.000 0.518 273 S N 0.985 116.733 115.700 0.080 0.000 2.759 273 S HA 0.384 4.855 4.470 0.001 0.000 0.310 273 S C 0.276 174.994 174.600 0.198 0.000 1.123 273 S CA -0.615 57.653 58.200 0.114 0.000 0.959 273 S CB 0.732 63.963 63.200 0.051 0.000 1.172 273 S HN 0.375 nan 8.310 nan 0.000 0.539 274 Y N 0.712 121.273 120.300 0.434 0.000 2.395 274 Y HA -0.002 4.548 4.550 0.001 0.000 0.293 274 Y C 2.568 178.736 175.900 0.448 0.000 1.123 274 Y CA 0.947 59.362 58.100 0.525 0.000 1.227 274 Y CB -0.081 38.684 38.460 0.509 0.000 1.012 274 Y HN 0.570 nan 8.280 nan 0.000 0.552 275 M N 1.422 121.388 119.600 0.609 0.000 2.116 275 M HA -0.195 4.286 4.480 0.001 0.000 0.255 275 M C -1.208 175.114 176.300 0.037 0.000 1.075 275 M CA 2.144 57.676 55.300 0.387 0.000 1.087 275 M CB -1.634 31.190 32.600 0.372 0.000 1.340 275 M HN 0.043 nan 8.290 nan 0.000 0.402 276 P HA -0.118 nan 4.420 nan 0.000 0.222 276 P C 0.196 177.029 177.300 -0.779 0.000 1.147 276 P CA 1.362 63.874 63.100 -0.979 0.000 0.790 276 P CB -0.320 30.407 31.700 -1.623 0.000 0.780 277 Y N -0.949 119.279 120.300 -0.119 0.000 2.658 277 Y HA 0.206 4.756 4.550 0.001 0.000 0.276 277 Y C 1.881 177.762 175.900 -0.032 0.000 1.167 277 Y CA -0.565 57.453 58.100 -0.137 0.000 1.230 277 Y CB -1.112 37.178 38.460 -0.282 0.000 1.144 277 Y HN -0.126 nan 8.280 nan 0.000 0.529 278 L N -2.158 119.136 121.223 0.118 0.000 2.089 278 L HA -0.234 4.106 4.340 0.001 0.000 0.213 278 L C 1.624 178.508 176.870 0.024 0.000 1.079 278 L CA 1.642 56.533 54.840 0.085 0.000 0.758 278 L CB -0.431 41.683 42.059 0.091 0.000 0.891 278 L HN 0.138 nan 8.230 nan 0.000 0.433 279 I N 0.823 121.410 120.570 0.028 0.000 2.193 279 I HA -0.177 3.993 4.170 0.001 0.000 0.240 279 I C 2.172 178.290 176.117 0.000 0.000 1.084 279 I CA 1.436 62.745 61.300 0.014 0.000 1.365 279 I CB -1.109 36.912 38.000 0.035 0.000 1.064 279 I HN 0.321 nan 8.210 nan 0.000 0.410 280 D N 0.316 120.698 120.400 -0.030 0.000 2.269 280 D HA -0.116 4.525 4.640 0.001 0.000 0.208 280 D C 1.726 177.946 176.300 -0.133 0.000 0.963 280 D CA 0.899 54.834 54.000 -0.108 0.000 0.864 280 D CB -0.064 40.625 40.800 -0.185 0.000 0.936 280 D HN 0.188 nan 8.370 nan 0.000 0.505 281 F N 0.119 120.053 119.950 -0.028 0.000 2.797 281 F HA 0.245 4.772 4.527 0.001 0.000 0.302 281 F C 1.854 177.558 175.800 -0.160 0.000 1.130 281 F CA -0.046 57.900 58.000 -0.091 0.000 1.387 281 F CB -0.294 38.655 39.000 -0.086 0.000 1.107 281 F HN -0.071 nan 8.300 nan 0.000 0.577 282 G N 0.769 109.581 108.800 0.020 0.000 2.258 282 G HA2 -0.311 3.650 3.960 0.001 0.000 0.274 282 G HA3 -0.311 3.650 3.960 0.001 0.000 0.274 282 G C 1.204 175.963 174.900 -0.236 0.000 1.021 282 G CA 0.588 45.651 45.100 -0.062 0.000 0.798 282 G HN 0.438 nan 8.290 nan 0.000 0.507 283 L N -0.811 120.188 121.223 -0.372 0.000 2.201 283 L HA 0.148 4.488 4.340 0.001 0.000 0.212 283 L C 1.505 178.079 176.870 -0.494 0.000 1.105 283 L CA 1.562 55.881 54.840 -0.868 0.000 0.775 283 L CB -0.359 41.259 42.059 -0.736 0.000 0.913 283 L HN 0.526 nan 8.230 nan 0.000 0.440 284 S N -1.314 114.254 115.700 -0.219 0.000 2.541 284 S HA 0.383 4.854 4.470 0.001 0.000 0.271 284 S C 0.358 174.920 174.600 -0.064 0.000 1.133 284 S CA -0.150 57.983 58.200 -0.112 0.000 0.876 284 S CB 1.956 65.106 63.200 -0.083 0.000 1.105 284 S HN 0.150 nan 8.310 nan 0.000 0.470 285 S N 2.210 117.883 115.700 -0.046 0.000 2.578 285 S HA 0.403 4.874 4.470 0.001 0.000 0.228 285 S C 0.058 174.640 174.600 -0.031 0.000 1.022 285 S CA -0.321 57.863 58.200 -0.026 0.000 0.967 285 S CB -0.065 63.128 63.200 -0.013 0.000 0.914 285 S HN 0.577 nan 8.310 nan 0.000 0.515 286 K N 2.264 122.631 120.400 -0.055 0.000 2.690 286 K HA 0.392 4.712 4.320 0.001 0.000 0.243 286 K C -0.701 175.826 176.600 -0.121 0.000 0.982 286 K CA -0.038 56.206 56.287 -0.072 0.000 0.955 286 K CB 1.613 34.069 32.500 -0.073 0.000 1.185 286 K HN 0.095 nan 8.250 nan 0.000 0.467 287 S N 4.112 119.755 115.700 -0.094 0.000 2.537 287 S HA 0.178 4.649 4.470 0.001 0.000 0.286 287 S C -1.666 172.769 174.600 -0.275 0.000 1.299 287 S CA -0.972 57.156 58.200 -0.120 0.000 1.067 287 S CB 0.631 63.842 63.200 0.019 0.000 0.864 287 S HN 0.486 nan 8.310 nan 0.000 0.494 288 P HA 0.065 nan 4.420 nan 0.000 0.229 288 P C -0.138 176.770 177.300 -0.654 0.000 1.160 288 P CA 0.870 63.474 63.100 -0.827 0.000 0.777 288 P CB -0.008 30.781 31.700 -1.518 0.000 0.814 289 Y N -0.991 119.257 120.300 -0.086 0.000 2.458 289 Y HA 0.187 4.737 4.550 0.001 0.000 0.256 289 Y C 1.422 177.311 175.900 -0.019 0.000 1.159 289 Y CA -0.553 57.525 58.100 -0.036 0.000 1.261 289 Y CB -0.880 37.590 38.460 0.017 0.000 1.119 289 Y HN -0.121 nan 8.280 nan 0.000 0.524 290 S N -0.461 115.270 115.700 0.050 0.000 2.576 290 S HA -0.036 4.435 4.470 0.001 0.000 0.272 290 S C 1.785 176.392 174.600 0.011 0.000 1.352 290 S CA 0.128 58.347 58.200 0.031 0.000 1.021 290 S CB 1.415 64.609 63.200 -0.010 0.000 0.887 290 S HN 0.343 nan 8.310 nan 0.000 0.542 291 S N 1.552 117.231 115.700 -0.036 0.000 2.423 291 S HA -0.131 4.339 4.470 0.001 0.000 0.231 291 S C 1.773 176.316 174.600 -0.096 0.000 1.014 291 S CA 1.164 59.280 58.200 -0.139 0.000 0.965 291 S CB -1.016 61.918 63.200 -0.442 0.000 0.785 291 S HN 1.354 nan 8.310 nan 0.000 0.495 292 V N -1.216 118.661 119.914 -0.063 0.000 2.951 292 V HA 0.313 4.433 4.120 0.001 0.000 0.255 292 V C 1.957 178.042 176.094 -0.014 0.000 1.088 292 V CA 1.240 63.523 62.300 -0.030 0.000 1.109 292 V CB -0.602 31.206 31.823 -0.025 0.000 0.724 292 V HN 0.199 nan 8.190 nan 0.000 0.471 293 K N 1.146 121.532 120.400 -0.024 0.000 2.374 293 K HA 0.233 4.553 4.320 0.001 0.000 0.196 293 K C 0.374 176.966 176.600 -0.013 0.000 1.023 293 K CA 0.142 56.408 56.287 -0.035 0.000 1.103 293 K CB -0.077 32.377 32.500 -0.078 0.000 0.848 293 K HN 0.567 nan 8.250 nan 0.000 0.528 294 N N 0.705 119.427 118.700 0.037 0.000 2.571 294 N HA 0.116 4.857 4.740 0.001 0.000 0.298 294 N C -2.305 173.338 175.510 0.221 0.000 1.671 294 N CA -1.034 52.082 53.050 0.109 0.000 0.900 294 N CB 1.359 39.915 38.487 0.115 0.000 1.365 294 N HN -0.031 nan 8.380 nan 0.000 0.493 295 P HA -0.128 nan 4.420 nan 0.000 0.213 295 P C 1.495 178.947 177.300 0.254 0.000 1.170 295 P CA 1.441 64.655 63.100 0.191 0.000 0.898 295 P CB 0.317 32.064 31.700 0.079 0.000 0.787 296 A N -0.734 122.182 122.820 0.160 0.000 1.869 296 A HA -0.262 4.059 4.320 0.001 0.000 0.218 296 A C 2.236 180.006 177.584 0.310 0.000 1.203 296 A CA 2.156 54.290 52.037 0.162 0.000 0.638 296 A CB -1.974 17.066 19.000 0.066 0.000 0.831 296 A HN 0.177 nan 8.150 nan 0.000 0.450 297 F N -0.024 120.037 119.950 0.184 0.000 2.043 297 F HA -0.263 4.264 4.527 0.001 0.000 0.297 297 F C 2.254 178.285 175.800 0.385 0.000 1.121 297 F CA 2.655 60.817 58.000 0.270 0.000 1.199 297 F CB -0.835 38.273 39.000 0.180 0.000 0.968 297 F HN 0.509 nan 8.300 nan 0.000 0.478 298 H N -0.739 118.578 119.070 0.411 0.000 2.325 298 H HA -0.320 4.236 4.556 0.001 0.000 0.293 298 H C 2.082 177.511 175.328 0.168 0.000 1.106 298 H CA 2.629 58.837 56.048 0.266 0.000 1.247 298 H CB -0.953 28.961 29.762 0.253 0.000 1.359 298 H HN 0.424 nan 8.280 nan 0.000 0.488 299 F N -0.613 119.372 119.950 0.058 0.000 2.031 299 F HA -0.201 4.326 4.527 0.001 0.000 0.295 299 F C 2.390 178.180 175.800 -0.016 0.000 1.133 299 F CA 1.993 59.985 58.000 -0.013 0.000 1.188 299 F CB -0.972 38.071 39.000 0.071 0.000 0.974 299 F HN 0.368 nan 8.300 nan 0.000 0.473 300 W N 1.458 122.833 121.300 0.125 0.000 2.304 300 W HA -0.178 4.482 4.660 0.001 0.000 0.315 300 W C 2.309 178.700 176.519 -0.214 0.000 1.233 300 W CA 2.560 59.904 57.345 -0.002 0.000 1.261 300 W CB -1.060 28.416 29.460 0.027 0.000 1.150 300 W HN 0.126 nan 8.180 nan 0.000 0.494 301 G N -0.622 107.980 108.800 -0.331 0.000 2.402 301 G HA2 -0.300 3.660 3.960 0.001 0.000 0.216 301 G HA3 -0.300 3.660 3.960 0.001 0.000 0.216 301 G C 1.346 175.943 174.900 -0.506 0.000 1.162 301 G CA 1.230 45.951 45.100 -0.632 0.000 0.777 301 G HN 0.373 nan 8.290 nan 0.000 0.539 302 Q N -0.668 118.862 119.800 -0.450 0.000 2.137 302 Q HA 0.147 4.487 4.340 0.001 0.000 0.198 302 Q C 2.357 178.118 176.000 -0.398 0.000 0.960 302 Q CA 0.537 56.102 55.803 -0.397 0.000 0.847 302 Q CB -0.301 28.168 28.738 -0.450 0.000 0.915 302 Q HN 0.403 nan 8.270 nan 0.000 0.448 303 L N -0.168 120.751 121.223 -0.506 0.000 1.989 303 L HA -0.190 4.150 4.340 0.001 0.000 0.211 303 L C 1.964 178.640 176.870 -0.323 0.000 1.071 303 L CA 2.269 56.855 54.840 -0.423 0.000 0.749 303 L CB -1.136 40.612 42.059 -0.518 0.000 0.890 303 L HN 0.182 nan 8.230 nan 0.000 0.431 304 T N 0.114 114.407 114.554 -0.436 0.000 2.665 304 T HA -0.243 4.108 4.350 0.001 0.000 0.268 304 T C 1.864 176.320 174.700 -0.407 0.000 1.035 304 T CA 1.693 63.511 62.100 -0.470 0.000 1.151 304 T CB -0.646 67.778 68.868 -0.741 0.000 0.862 304 T HN 0.585 nan 8.240 nan 0.000 0.438 305 A N 0.691 123.279 122.820 -0.386 0.000 1.969 305 A HA 0.036 4.357 4.320 0.001 0.000 0.218 305 A C 2.225 179.669 177.584 -0.233 0.000 1.169 305 A CA 1.187 53.044 52.037 -0.300 0.000 0.635 305 A CB -0.631 18.224 19.000 -0.241 0.000 0.810 305 A HN 0.453 nan 8.150 nan 0.000 0.445 306 L N -0.846 120.248 121.223 -0.216 0.000 2.072 306 L HA -0.043 4.297 4.340 0.001 0.000 0.205 306 L C 1.963 178.738 176.870 -0.158 0.000 1.079 306 L CA 1.361 56.104 54.840 -0.162 0.000 0.752 306 L CB -0.353 41.627 42.059 -0.131 0.000 0.906 306 L HN 0.210 nan 8.230 nan 0.000 0.436 307 L N -0.459 120.663 121.223 -0.168 0.000 2.187 307 L HA -0.173 4.167 4.340 0.001 0.000 0.213 307 L C 2.022 178.787 176.870 -0.175 0.000 1.100 307 L CA 1.328 56.064 54.840 -0.174 0.000 0.765 307 L CB -1.279 40.694 42.059 -0.143 0.000 0.904 307 L HN 0.322 nan 8.230 nan 0.000 0.437 308 L N -1.210 119.900 121.223 -0.189 0.000 2.611 308 L HA 0.083 4.423 4.340 0.001 0.000 0.229 308 L C 0.847 177.619 176.870 -0.163 0.000 1.137 308 L CA 0.409 55.143 54.840 -0.177 0.000 0.901 308 L CB -0.593 41.319 42.059 -0.244 0.000 1.098 308 L HN 0.244 nan 8.230 nan 0.000 0.456 309 R N -2.014 118.390 120.500 -0.160 0.000 3.704 309 R HA -0.127 4.214 4.340 0.001 0.000 0.436 309 R C 0.573 176.796 176.300 -0.129 0.000 1.048 309 R CA 0.757 56.774 56.100 -0.138 0.000 1.052 309 R CB -2.458 27.767 30.300 -0.126 0.000 1.730 309 R HN 0.222 nan 8.270 nan 0.000 0.515 310 S N -0.236 115.379 115.700 -0.141 0.000 2.560 310 S HA 0.153 4.623 4.470 0.001 0.000 0.284 310 S C 1.685 176.219 174.600 -0.111 0.000 1.327 310 S CA 0.558 58.677 58.200 -0.135 0.000 1.055 310 S CB 0.795 63.909 63.200 -0.144 0.000 0.868 310 S HN 0.370 nan 8.310 nan 0.000 0.506 311 T N 3.338 117.830 114.554 -0.103 0.000 2.983 311 T HA 0.092 4.442 4.350 0.001 0.000 0.250 311 T C 1.805 176.464 174.700 -0.069 0.000 1.037 311 T CA 0.098 62.150 62.100 -0.079 0.000 1.142 311 T CB -0.291 68.534 68.868 -0.071 0.000 0.876 311 T HN 0.641 nan 8.240 nan 0.000 0.455 312 R N 1.657 122.107 120.500 -0.083 0.000 2.140 312 R HA -0.103 4.237 4.340 0.001 0.000 0.250 312 R C 2.630 178.910 176.300 -0.033 0.000 1.150 312 R CA 1.758 57.825 56.100 -0.056 0.000 0.966 312 R CB -0.661 29.589 30.300 -0.083 0.000 0.869 312 R HN 0.549 nan 8.270 nan 0.000 0.445 313 A N 1.209 123.993 122.820 -0.060 0.000 2.169 313 A HA -0.075 4.246 4.320 0.001 0.000 0.212 313 A C 1.825 179.372 177.584 -0.062 0.000 1.153 313 A CA 0.532 52.528 52.037 -0.069 0.000 0.756 313 A CB -0.260 18.669 19.000 -0.118 0.000 0.813 313 A HN 0.401 nan 8.150 nan 0.000 0.471 314 R N -0.957 119.514 120.500 -0.047 0.000 2.316 314 R HA 0.078 4.418 4.340 0.001 0.000 0.202 314 R C 0.251 176.546 176.300 -0.007 0.000 1.029 314 R CA 1.361 57.442 56.100 -0.031 0.000 1.018 314 R CB -0.228 30.054 30.300 -0.030 0.000 0.888 314 R HN 0.229 nan 8.270 nan 0.000 0.471 315 N N 0.248 118.949 118.700 0.002 0.000 2.170 315 N HA 0.222 4.962 4.740 0.001 0.000 0.222 315 N C -0.570 174.969 175.510 0.049 0.000 1.218 315 N CA 0.174 53.239 53.050 0.024 0.000 0.889 315 N CB 1.393 39.894 38.487 0.023 0.000 1.083 315 N HN 0.307 nan 8.380 nan 0.000 0.520 316 A N 0.896 123.743 122.820 0.046 0.000 2.425 316 A HA 0.270 4.591 4.320 0.001 0.000 0.242 316 A C 0.643 178.310 177.584 0.139 0.000 1.077 316 A CA -0.082 52.019 52.037 0.106 0.000 0.781 316 A CB 0.524 19.548 19.000 0.040 0.000 1.020 316 A HN 0.111 nan 8.150 nan 0.000 0.494 317 R N 0.586 121.226 120.500 0.232 0.000 2.490 317 R HA 0.175 4.515 4.340 0.001 0.000 0.278 317 R C -0.038 176.414 176.300 0.253 0.000 1.069 317 R CA -0.256 55.961 56.100 0.196 0.000 1.080 317 R CB 0.741 31.129 30.300 0.147 0.000 1.030 317 R HN 0.844 nan 8.270 nan 0.000 0.491 318 Q N 4.034 123.961 119.800 0.212 0.000 2.406 318 Q HA 0.237 4.577 4.340 0.001 0.000 0.242 318 Q C -2.232 173.934 176.000 0.277 0.000 1.036 318 Q CA -1.917 54.054 55.803 0.281 0.000 0.904 318 Q CB 0.967 29.835 28.738 0.217 0.000 1.244 318 Q HN 0.226 nan 8.270 nan 0.000 0.478 319 P HA -0.007 nan 4.420 nan 0.000 0.270 319 P C -0.922 176.492 177.300 0.190 0.000 1.227 319 P CA 0.100 63.327 63.100 0.211 0.000 0.788 319 P CB 0.636 32.458 31.700 0.204 0.000 0.926 320 D N 0.328 120.796 120.400 0.112 0.000 2.387 320 D HA 0.141 4.781 4.640 0.001 0.000 0.255 320 D C -0.059 176.222 176.300 -0.031 0.000 1.081 320 D CA -0.018 54.040 54.000 0.096 0.000 0.994 320 D CB 0.175 41.024 40.800 0.081 0.000 1.127 320 D HN 0.327 nan 8.370 nan 0.000 0.513 321 D N -0.076 120.283 120.400 -0.069 0.000 2.708 321 D HA -0.161 4.480 4.640 0.001 0.000 0.236 321 D C -0.119 176.044 176.300 -0.229 0.000 1.146 321 D CA 0.696 54.620 54.000 -0.127 0.000 0.662 321 D CB -1.271 39.493 40.800 -0.061 0.000 1.059 321 D HN 0.405 nan 8.370 nan 0.000 0.428 322 I N -3.769 116.519 120.570 -0.470 0.000 3.067 322 I HA 0.480 4.650 4.170 0.001 0.000 0.312 322 I C 0.299 175.992 176.117 -0.707 0.000 1.073 322 I CA -1.138 59.854 61.300 -0.512 0.000 1.016 322 I CB 2.024 39.725 38.000 -0.499 0.000 1.227 322 I HN -0.218 nan 8.210 nan 0.000 0.456 323 E N 1.674 121.600 120.200 -0.457 0.000 1.856 323 E HA 0.172 4.523 4.350 0.001 0.000 0.263 323 E C -0.255 176.161 176.600 -0.306 0.000 1.137 323 E CA -0.258 55.952 56.400 -0.317 0.000 1.007 323 E CB 0.055 29.665 29.700 -0.150 0.000 1.117 323 E HN 0.657 nan 8.360 nan 0.000 0.438 324 Y N 1.162 121.327 120.300 -0.225 0.000 2.049 324 Y HA -0.348 4.202 4.550 0.001 0.000 0.277 324 Y C 2.963 178.828 175.900 -0.059 0.000 1.143 324 Y CA 1.818 59.728 58.100 -0.316 0.000 1.115 324 Y CB -0.789 37.518 38.460 -0.254 0.000 0.975 324 Y HN 0.551 nan 8.280 nan 0.000 0.487 325 T N -2.302 112.373 114.554 0.202 0.000 2.620 325 T HA -0.352 3.999 4.350 0.001 0.000 0.267 325 T C 2.122 176.937 174.700 0.191 0.000 1.044 325 T CA 2.145 64.364 62.100 0.198 0.000 1.161 325 T CB -1.190 67.765 68.868 0.146 0.000 0.862 325 T HN 0.397 nan 8.240 nan 0.000 0.438 326 S N 0.788 116.568 115.700 0.133 0.000 2.368 326 S HA -0.031 4.439 4.470 0.001 0.000 0.224 326 S C 2.130 176.836 174.600 0.176 0.000 1.029 326 S CA 0.830 59.111 58.200 0.136 0.000 0.988 326 S CB -0.663 62.585 63.200 0.080 0.000 0.838 326 S HN 0.322 nan 8.310 nan 0.000 0.462 327 L N 1.944 123.261 121.223 0.156 0.000 2.043 327 L HA -0.058 4.282 4.340 0.001 0.000 0.212 327 L C 3.030 180.177 176.870 0.462 0.000 1.075 327 L CA 2.484 57.484 54.840 0.268 0.000 0.752 327 L CB -2.053 40.100 42.059 0.156 0.000 0.891 327 L HN 0.660 nan 8.230 nan 0.000 0.432 328 T N -3.475 111.360 114.554 0.469 0.000 2.896 328 T HA -0.124 4.226 4.350 0.001 0.000 0.263 328 T C 1.876 176.823 174.700 0.412 0.000 1.050 328 T CA 1.550 63.965 62.100 0.525 0.000 1.140 328 T CB -0.146 69.105 68.868 0.639 0.000 0.877 328 T HN 0.257 nan 8.240 nan 0.000 0.457 329 T N 1.965 116.723 114.554 0.339 0.000 2.665 329 T HA -0.031 4.319 4.350 0.001 0.000 0.268 329 T C 2.302 177.136 174.700 0.224 0.000 1.035 329 T CA 1.632 63.901 62.100 0.282 0.000 1.151 329 T CB -0.939 68.082 68.868 0.254 0.000 0.862 329 T HN 0.598 nan 8.240 nan 0.000 0.438 330 A N 1.126 124.099 122.820 0.256 0.000 1.940 330 A HA 0.075 4.395 4.320 0.001 0.000 0.219 330 A C 2.598 180.426 177.584 0.407 0.000 1.176 330 A CA 1.980 54.196 52.037 0.298 0.000 0.631 330 A CB -1.301 17.897 19.000 0.329 0.000 0.814 330 A HN 0.532 nan 8.150 nan 0.000 0.446 331 G N -0.496 108.542 108.800 0.397 0.000 2.404 331 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 331 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 331 G C 1.572 176.527 174.900 0.092 0.000 1.174 331 G CA 0.821 46.026 45.100 0.174 0.000 0.780 331 G HN 0.414 nan 8.290 nan 0.000 0.537 332 L N -0.368 120.944 121.223 0.149 0.000 1.990 332 L HA -0.132 4.208 4.340 0.001 0.000 0.213 332 L C 2.802 179.706 176.870 0.058 0.000 1.072 332 L CA 1.532 56.421 54.840 0.082 0.000 0.755 332 L CB -0.269 41.873 42.059 0.138 0.000 0.889 332 L HN 0.288 nan 8.230 nan 0.000 0.432 333 L N -1.070 120.207 121.223 0.090 0.000 1.989 333 L HA -0.314 4.026 4.340 0.001 0.000 0.211 333 L C 2.446 179.282 176.870 -0.057 0.000 1.071 333 L CA 1.851 56.740 54.840 0.083 0.000 0.749 333 L CB -0.932 41.164 42.059 0.061 0.000 0.890 333 L HN 0.287 nan 8.230 nan 0.000 0.431 334 Y N 0.401 120.548 120.300 -0.253 0.000 2.114 334 Y HA -0.286 4.264 4.550 0.001 0.000 0.282 334 Y C 2.427 177.917 175.900 -0.684 0.000 1.165 334 Y CA 1.407 59.059 58.100 -0.747 0.000 1.148 334 Y CB -1.043 37.154 38.460 -0.437 0.000 0.972 334 Y HN 0.302 nan 8.280 nan 0.000 0.504 335 A N -1.017 121.599 122.820 -0.339 0.000 1.930 335 A HA -0.242 4.079 4.320 0.001 0.000 0.217 335 A C 2.293 179.687 177.584 -0.317 0.000 1.175 335 A CA 1.512 53.341 52.037 -0.346 0.000 0.627 335 A CB -1.496 17.404 19.000 -0.165 0.000 0.815 335 A HN 0.660 nan 8.150 nan 0.000 0.443 336 Y N 0.268 120.299 120.300 -0.449 0.000 2.163 336 Y HA -0.033 4.517 4.550 0.001 0.000 0.288 336 Y C 2.668 178.154 175.900 -0.689 0.000 1.136 336 Y CA 1.182 58.900 58.100 -0.636 0.000 1.147 336 Y CB -0.271 37.979 38.460 -0.350 0.000 0.987 336 Y HN 0.348 nan 8.280 nan 0.000 0.509 337 A N -0.215 122.083 122.820 -0.871 0.000 1.849 337 A HA -0.240 4.081 4.320 0.001 0.000 0.217 337 A C 2.247 179.409 177.584 -0.704 0.000 1.202 337 A CA 2.389 53.668 52.037 -1.263 0.000 0.629 337 A CB -1.457 16.543 19.000 -1.666 0.000 0.834 337 A HN 0.320 nan 8.150 nan 0.000 0.447 338 V N -0.057 119.481 119.914 -0.627 0.000 2.469 338 V HA -0.195 3.925 4.120 0.001 0.000 0.251 338 V C 2.639 178.515 176.094 -0.363 0.000 1.064 338 V CA 1.983 64.019 62.300 -0.439 0.000 1.066 338 V CB -1.232 30.285 31.823 -0.509 0.000 0.667 338 V HN 0.681 nan 8.190 nan 0.000 0.461 339 G N -0.565 107.960 108.800 -0.458 0.000 2.511 339 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 339 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 339 G C 1.697 176.385 174.900 -0.353 0.000 1.133 339 G CA 1.073 45.970 45.100 -0.339 0.000 0.792 339 G HN 0.657 nan 8.290 nan 0.000 0.539 340 S N -0.701 114.698 115.700 -0.501 0.000 2.514 340 S HA 0.181 4.652 4.470 0.001 0.000 0.223 340 S C 1.059 175.533 174.600 -0.209 0.000 1.046 340 S CA 0.019 57.989 58.200 -0.384 0.000 0.914 340 S CB 0.318 63.154 63.200 -0.607 0.000 0.807 340 S HN -0.002 nan 8.310 nan 0.000 0.497 341 S N 2.972 118.566 115.700 -0.176 0.000 2.955 341 S HA 0.699 5.170 4.470 0.001 0.000 0.294 341 S C 0.228 174.784 174.600 -0.073 0.000 1.198 341 S CA -0.507 57.648 58.200 -0.075 0.000 1.008 341 S CB 0.315 63.520 63.200 0.009 0.000 1.279 341 S HN 0.714 nan 8.310 nan 0.000 0.508 342 A N 2.754 125.536 122.820 -0.064 0.000 2.477 342 A HA 0.171 4.491 4.320 0.001 0.000 0.246 342 A C 1.189 178.752 177.584 -0.035 0.000 1.078 342 A CA -0.480 51.525 52.037 -0.053 0.000 0.770 342 A CB 0.173 19.147 19.000 -0.043 0.000 1.011 342 A HN 0.702 nan 8.150 nan 0.000 0.494 343 D N 1.137 121.516 120.400 -0.035 0.000 2.137 343 D HA -0.160 4.481 4.640 0.001 0.000 0.189 343 D C 0.563 176.853 176.300 -0.016 0.000 0.998 343 D CA 1.019 55.006 54.000 -0.022 0.000 0.839 343 D CB -0.349 40.436 40.800 -0.025 0.000 0.962 343 D HN 0.449 nan 8.370 nan 0.000 0.446 344 L N 0.202 121.413 121.223 -0.019 0.000 3.290 344 L HA -0.195 4.146 4.340 0.001 0.000 0.575 344 L C -0.511 176.354 176.870 -0.008 0.000 1.005 344 L CA 0.456 55.288 54.840 -0.013 0.000 1.235 344 L CB -1.630 40.421 42.059 -0.013 0.000 1.196 344 L HN 0.309 nan 8.230 nan 0.000 0.640 345 A N 4.859 127.672 122.820 -0.010 0.000 2.465 345 A HA 0.475 4.795 4.320 0.001 0.000 0.292 345 A C -0.076 177.498 177.584 -0.017 0.000 1.041 345 A CA -0.565 51.467 52.037 -0.009 0.000 0.718 345 A CB 1.363 20.355 19.000 -0.013 0.000 1.266 345 A HN 0.617 nan 8.150 nan 0.000 0.403 346 Q N 0.993 120.789 119.800 -0.006 0.000 2.304 346 Q HA 0.048 4.389 4.340 0.001 0.000 0.301 346 Q C 0.130 176.098 176.000 -0.052 0.000 1.063 346 Q CA 0.577 56.375 55.803 -0.009 0.000 0.947 346 Q CB 0.520 29.259 28.738 0.003 0.000 1.201 346 Q HN 0.763 nan 8.270 nan 0.000 0.389 347 Q N 2.842 122.591 119.800 -0.085 0.000 2.477 347 Q HA 0.167 4.508 4.340 0.001 0.000 0.252 347 Q C -0.360 175.338 176.000 -0.503 0.000 0.869 347 Q CA 0.593 56.219 55.803 -0.296 0.000 0.969 347 Q CB 0.697 29.215 28.738 -0.366 0.000 1.144 347 Q HN 0.511 nan 8.270 nan 0.000 0.577 348 F N 0.570 120.518 119.950 -0.004 0.000 2.575 348 F HA 0.540 5.068 4.527 0.001 0.000 0.330 348 F C 0.446 176.240 175.800 -0.011 0.000 1.056 348 F CA -1.006 56.990 58.000 -0.006 0.000 0.964 348 F CB 1.634 40.630 39.000 -0.008 0.000 1.258 348 F HN 0.075 nan 8.300 nan 0.000 0.484 349 C N -1.270 118.141 119.300 0.185 0.000 3.320 349 C HA 0.817 5.278 4.460 0.001 0.000 0.335 349 C C -0.873 174.152 174.990 0.058 0.000 1.430 349 C CA -0.936 58.132 59.018 0.083 0.000 1.271 349 C CB 1.327 29.086 27.740 0.031 0.000 1.609 349 C HN 0.641 nan 8.230 nan 0.000 0.457 350 V N 1.863 121.792 119.914 0.024 0.000 2.666 350 V HA 0.691 4.812 4.120 0.001 0.000 0.306 350 V C 1.252 177.344 176.094 -0.003 0.000 1.156 350 V CA 0.702 63.009 62.300 0.011 0.000 1.274 350 V CB -0.524 31.302 31.823 0.005 0.000 1.536 350 V HN 2.205 nan 8.190 nan 0.000 0.640 351 G N 1.661 110.456 108.800 -0.008 0.000 2.313 351 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 351 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 351 G C 0.015 174.886 174.900 -0.048 0.000 1.023 351 G CA 0.092 45.178 45.100 -0.022 0.000 0.626 351 G HN 0.723 nan 8.290 nan 0.000 0.503 352 D N 1.871 122.240 120.400 -0.052 0.000 2.462 352 D HA 0.459 5.100 4.640 0.001 0.000 0.249 352 D C -0.020 176.218 176.300 -0.103 0.000 1.117 352 D CA -0.718 53.231 54.000 -0.085 0.000 0.900 352 D CB 0.045 40.807 40.800 -0.064 0.000 1.039 352 D HN 0.255 nan 8.370 nan 0.000 0.516 353 N N 1.452 120.049 118.700 -0.171 0.000 2.347 353 N HA 0.117 4.857 4.740 0.001 0.000 0.253 353 N C 0.069 175.467 175.510 -0.187 0.000 1.274 353 N CA -0.330 52.618 53.050 -0.169 0.000 0.941 353 N CB 1.000 39.359 38.487 -0.212 0.000 1.200 353 N HN 0.391 nan 8.380 nan 0.000 0.514 354 K N 1.221 121.563 120.400 -0.097 0.000 2.293 354 K HA 0.165 4.486 4.320 0.001 0.000 0.267 354 K C -1.229 175.405 176.600 0.056 0.000 1.010 354 K CA -0.401 55.857 56.287 -0.048 0.000 0.875 354 K CB 0.157 32.656 32.500 -0.001 0.000 1.106 354 K HN 0.380 nan 8.250 nan 0.000 0.450 355 Y N 2.937 123.235 120.300 -0.004 0.000 2.486 355 Y HA -0.027 4.523 4.550 0.001 0.000 0.348 355 Y C 2.026 177.923 175.900 -0.006 0.000 1.000 355 Y CA -0.213 57.883 58.100 -0.006 0.000 1.253 355 Y CB 1.077 39.534 38.460 -0.004 0.000 1.140 355 Y HN 0.747 nan 8.280 nan 0.000 0.526 356 T N 2.687 117.337 114.554 0.160 0.000 2.751 356 T HA -0.128 4.223 4.350 0.001 0.000 0.268 356 T C -1.221 173.514 174.700 0.057 0.000 1.045 356 T CA 0.018 62.163 62.100 0.076 0.000 1.142 356 T CB -1.152 67.742 68.868 0.043 0.000 0.851 356 T HN 0.325 nan 8.240 nan 0.000 0.474 357 P HA 0.013 nan 4.420 nan 0.000 0.257 357 P C 0.072 177.394 177.300 0.037 0.000 1.144 357 P CA 0.938 64.058 63.100 0.034 0.000 0.761 357 P CB 0.218 31.941 31.700 0.038 0.000 0.734 358 D N 2.403 122.814 120.400 0.019 0.000 3.093 358 D HA 0.026 4.666 4.640 0.001 0.000 0.206 358 D C 0.078 176.382 176.300 0.007 0.000 1.512 358 D CA 0.343 54.352 54.000 0.014 0.000 1.420 358 D CB 0.122 40.928 40.800 0.009 0.000 1.166 358 D HN 0.388 nan 8.370 nan 0.000 0.285 359 D N -1.139 119.262 120.400 0.002 0.000 3.014 359 D HA 0.048 4.688 4.640 0.001 0.000 0.302 359 D C -0.688 175.608 176.300 -0.007 0.000 1.598 359 D CA -0.187 53.811 54.000 -0.003 0.000 0.887 359 D CB -0.573 40.226 40.800 -0.002 0.000 1.580 359 D HN -0.045 nan 8.370 nan 0.000 0.424 360 S N 0.044 115.740 115.700 -0.008 0.000 3.228 360 S HA -0.219 4.251 4.470 0.001 0.000 0.352 360 S C 0.365 174.955 174.600 -0.017 0.000 0.856 360 S CA 1.467 59.660 58.200 -0.012 0.000 1.263 360 S CB -1.251 61.941 63.200 -0.013 0.000 0.842 360 S HN 0.674 nan 8.310 nan 0.000 0.446 361 T N 0.395 114.939 114.554 -0.016 0.000 2.925 361 T HA 0.600 4.950 4.350 0.001 0.000 0.285 361 T C 0.974 175.659 174.700 -0.024 0.000 1.021 361 T CA 0.180 62.269 62.100 -0.018 0.000 1.042 361 T CB 1.184 70.045 68.868 -0.012 0.000 1.037 361 T HN 0.530 nan 8.240 nan 0.000 0.481 362 G N 1.751 110.533 108.800 -0.031 0.000 2.971 362 G HA2 0.231 4.191 3.960 0.001 0.000 0.227 362 G HA3 0.231 4.191 3.960 0.001 0.000 0.227 362 G C 0.957 175.838 174.900 -0.032 0.000 1.214 362 G CA 0.079 45.154 45.100 -0.041 0.000 0.854 362 G HN 0.971 nan 8.290 nan 0.000 0.566 363 G N 0.200 108.974 108.800 -0.043 0.000 2.792 363 G HA2 0.310 4.270 3.960 0.001 0.000 0.147 363 G HA3 0.310 4.270 3.960 0.001 0.000 0.147 363 G C 0.242 175.138 174.900 -0.007 0.000 1.838 363 G CA -0.102 44.980 45.100 -0.029 0.000 0.980 363 G HN 0.709 nan 8.290 nan 0.000 0.436 364 L N 0.958 122.183 121.223 0.003 0.000 2.361 364 L HA 0.353 4.693 4.340 0.001 0.000 0.278 364 L C 1.330 178.216 176.870 0.027 0.000 1.113 364 L CA 0.738 55.588 54.840 0.017 0.000 0.849 364 L CB 0.153 42.228 42.059 0.026 0.000 1.155 364 L HN 0.732 nan 8.230 nan 0.000 0.452 365 T N 1.617 116.185 114.554 0.023 0.000 4.020 365 T HA -0.330 4.020 4.350 0.001 0.000 0.128 365 T C 0.731 175.451 174.700 0.033 0.000 1.679 365 T CA 2.250 64.365 62.100 0.026 0.000 0.878 365 T CB -0.927 67.958 68.868 0.028 0.000 1.020 365 T HN 1.090 nan 8.240 nan 0.000 0.391 366 T N -0.340 114.240 114.554 0.043 0.000 2.881 366 T HA 0.538 4.889 4.350 0.001 0.000 0.278 366 T C 0.651 175.413 174.700 0.102 0.000 0.982 366 T CA 0.327 62.465 62.100 0.064 0.000 0.989 366 T CB 1.031 69.928 68.868 0.048 0.000 1.058 366 T HN 0.889 nan 8.240 nan 0.000 0.529 367 N N -1.226 117.577 118.700 0.171 0.000 2.863 367 N HA -0.140 4.601 4.740 0.001 0.000 0.245 367 N C -0.101 175.598 175.510 0.315 0.000 1.001 367 N CA 1.046 54.261 53.050 0.275 0.000 0.901 367 N CB -1.742 36.836 38.487 0.152 0.000 1.124 367 N HN 1.165 nan 8.380 nan 0.000 0.582 368 A N 0.283 123.207 122.820 0.174 0.000 2.362 368 A HA 0.573 4.893 4.320 0.001 0.000 0.276 368 A C -2.010 175.517 177.584 -0.096 0.000 1.153 368 A CA -0.815 51.258 52.037 0.060 0.000 0.813 368 A CB 0.478 19.481 19.000 0.005 0.000 1.081 368 A HN 0.040 nan 8.150 nan 0.000 0.507 369 P HA 0.425 nan 4.420 nan 0.000 0.279 369 P C -2.584 174.146 177.300 -0.950 0.000 1.252 369 P CA -1.477 60.865 63.100 -1.263 0.000 0.811 369 P CB -0.287 30.544 31.700 -1.449 0.000 1.035 370 P HA -0.073 nan 4.420 nan 0.000 0.269 370 P C 0.662 177.672 177.300 -0.483 0.000 1.200 370 P CA 0.400 62.992 63.100 -0.848 0.000 0.779 370 P CB 0.353 31.256 31.700 -1.328 0.000 0.841 371 Q N 0.559 120.221 119.800 -0.231 0.000 2.008 371 Q HA 0.091 4.432 4.340 0.001 0.000 0.196 371 Q C 1.588 177.604 176.000 0.028 0.000 0.973 371 Q CA 1.736 57.486 55.803 -0.089 0.000 0.826 371 Q CB -0.936 27.768 28.738 -0.057 0.000 0.894 371 Q HN 0.638 nan 8.270 nan 0.000 0.439 372 G N 0.079 108.936 108.800 0.094 0.000 2.882 372 G HA2 0.350 4.310 3.960 0.001 0.000 0.164 372 G HA3 0.350 4.310 3.960 0.001 0.000 0.164 372 G C -0.519 174.634 174.900 0.421 0.000 1.429 372 G CA -0.725 44.489 45.100 0.189 0.000 1.059 372 G HN 0.098 nan 8.290 nan 0.000 0.581 373 R N 0.593 121.319 120.500 0.378 0.000 3.026 373 R HA 0.270 4.611 4.340 0.001 0.000 0.317 373 R C -1.155 175.495 176.300 0.584 0.000 1.278 373 R CA -0.278 56.099 56.100 0.460 0.000 1.407 373 R CB 0.739 31.179 30.300 0.234 0.000 1.368 373 R HN 0.402 nan 8.270 nan 0.000 0.612 374 D N 0.742 121.526 120.400 0.641 0.000 2.308 374 D HA 0.094 4.735 4.640 0.001 0.000 0.242 374 D C 1.283 177.771 176.300 0.315 0.000 1.059 374 D CA -0.395 53.844 54.000 0.399 0.000 0.830 374 D CB 2.213 43.144 40.800 0.218 0.000 1.161 374 D HN -0.092 nan 8.370 nan 0.000 0.494 375 V N 3.522 123.300 119.914 -0.227 0.000 2.324 375 V HA -0.259 3.862 4.120 0.001 0.000 0.250 375 V C 2.357 178.317 176.094 -0.223 0.000 1.060 375 V CA 1.469 63.322 62.300 -0.744 0.000 1.042 375 V CB -0.525 30.758 31.823 -0.901 0.000 0.650 375 V HN 0.584 nan 8.190 nan 0.000 0.450 376 V N -0.295 119.566 119.914 -0.089 0.000 2.358 376 V HA -0.220 3.900 4.120 0.001 0.000 0.246 376 V C 2.375 178.503 176.094 0.058 0.000 1.047 376 V CA 1.885 64.174 62.300 -0.017 0.000 1.035 376 V CB -0.843 30.971 31.823 -0.014 0.000 0.658 376 V HN 0.569 nan 8.190 nan 0.000 0.452 377 E N -0.685 119.562 120.200 0.078 0.000 2.085 377 E HA -0.249 4.102 4.350 0.001 0.000 0.194 377 E C 2.051 178.695 176.600 0.074 0.000 0.994 377 E CA 1.947 58.363 56.400 0.027 0.000 0.801 377 E CB -0.223 29.438 29.700 -0.064 0.000 0.743 377 E HN 0.740 nan 8.360 nan 0.000 0.453 378 W N 1.002 122.394 121.300 0.154 0.000 2.441 378 W HA 0.000 4.661 4.660 0.001 0.000 0.302 378 W C 2.197 178.927 176.519 0.351 0.000 1.191 378 W CA 0.246 57.780 57.345 0.315 0.000 1.327 378 W CB -0.551 29.134 29.460 0.375 0.000 1.128 378 W HN 0.002 nan 8.180 nan 0.000 0.522 379 L N 0.106 121.554 121.223 0.375 0.000 2.021 379 L HA -0.250 4.091 4.340 0.001 0.000 0.215 379 L C 2.609 179.661 176.870 0.303 0.000 1.074 379 L CA 1.804 56.809 54.840 0.275 0.000 0.760 379 L CB -1.369 40.746 42.059 0.093 0.000 0.889 379 L HN 0.188 nan 8.230 nan 0.000 0.433 380 G N -1.159 107.774 108.800 0.222 0.000 2.433 380 G HA2 -0.350 3.610 3.960 0.001 0.000 0.216 380 G HA3 -0.350 3.610 3.960 0.001 0.000 0.216 380 G C 1.197 176.220 174.900 0.204 0.000 1.186 380 G CA 0.715 45.915 45.100 0.166 0.000 0.779 380 G HN 0.573 nan 8.290 nan 0.000 0.543 381 W N 0.677 122.024 121.300 0.079 0.000 2.325 381 W HA -0.103 4.557 4.660 0.001 0.000 0.299 381 W C 2.054 178.684 176.519 0.185 0.000 1.215 381 W CA 1.503 58.889 57.345 0.069 0.000 1.244 381 W CB -0.424 29.011 29.460 -0.041 0.000 1.140 381 W HN 0.116 nan 8.180 nan 0.000 0.523 382 F N 1.616 121.635 119.950 0.116 0.000 2.113 382 F HA -0.170 4.358 4.527 0.001 0.000 0.297 382 F C 2.471 178.184 175.800 -0.145 0.000 1.103 382 F CA 2.377 60.331 58.000 -0.076 0.000 1.248 382 F CB -0.854 38.272 39.000 0.209 0.000 0.999 382 F HN -0.188 nan 8.300 nan 0.000 0.475 383 E N 0.460 120.673 120.200 0.021 0.000 2.055 383 E HA -0.311 4.039 4.350 0.001 0.000 0.209 383 E C 1.956 178.427 176.600 -0.214 0.000 1.036 383 E CA 1.979 58.325 56.400 -0.091 0.000 0.849 383 E CB -0.874 28.827 29.700 0.001 0.000 0.767 383 E HN 0.422 nan 8.360 nan 0.000 0.461 384 D N 0.450 120.732 120.400 -0.197 0.000 2.218 384 D HA -0.175 4.466 4.640 0.001 0.000 0.194 384 D C 1.521 177.611 176.300 -0.351 0.000 1.007 384 D CA 1.084 54.942 54.000 -0.236 0.000 0.879 384 D CB -0.153 40.517 40.800 -0.217 0.000 0.918 384 D HN 0.166 nan 8.370 nan 0.000 0.449 385 Q N 0.243 119.711 119.800 -0.553 0.000 2.282 385 Q HA 0.053 4.393 4.340 0.001 0.000 0.205 385 Q C -0.113 175.598 176.000 -0.482 0.000 0.915 385 Q CA -0.191 55.264 55.803 -0.581 0.000 0.949 385 Q CB -0.315 27.912 28.738 -0.851 0.000 1.035 385 Q HN 0.184 nan 8.270 nan 0.000 0.484 386 N N 1.216 119.686 118.700 -0.384 0.000 2.735 386 N HA -0.215 4.526 4.740 0.001 0.000 0.248 386 N C -0.791 174.479 175.510 -0.400 0.000 1.083 386 N CA 0.712 53.583 53.050 -0.298 0.000 0.703 386 N CB -0.867 37.499 38.487 -0.202 0.000 1.005 386 N HN 0.328 nan 8.380 nan 0.000 0.550 387 R N -2.092 117.999 120.500 -0.682 0.000 3.569 387 R HA -0.258 4.083 4.340 0.001 0.000 0.260 387 R C -0.649 175.294 176.300 -0.595 0.000 1.078 387 R CA 1.100 56.647 56.100 -0.921 0.000 0.716 387 R CB -1.217 28.972 30.300 -0.186 0.000 1.088 387 R HN 0.364 nan 8.270 nan 0.000 0.473 388 K N 0.927 120.988 120.400 -0.564 0.000 2.463 388 K HA 0.298 4.619 4.320 0.001 0.000 0.255 388 K C -2.322 174.226 176.600 -0.087 0.000 0.942 388 K CA -2.021 54.169 56.287 -0.161 0.000 0.814 388 K CB 2.266 34.709 32.500 -0.094 0.000 1.122 388 K HN -0.167 nan 8.250 nan 0.000 0.425 389 P HA -0.115 nan 4.420 nan 0.000 0.261 389 P C 0.153 177.505 177.300 0.087 0.000 1.165 389 P CA 0.347 63.585 63.100 0.230 0.000 0.759 389 P CB 0.057 31.899 31.700 0.235 0.000 0.772 390 T N 1.153 115.753 114.554 0.076 0.000 2.788 390 T HA 0.226 4.577 4.350 0.001 0.000 0.287 390 T C -1.679 173.052 174.700 0.051 0.000 1.007 390 T CA -1.585 60.546 62.100 0.052 0.000 1.005 390 T CB 0.029 68.967 68.868 0.118 0.000 1.012 390 T HN 0.136 nan 8.240 nan 0.000 0.530 391 P HA -0.051 nan 4.420 nan 0.000 0.218 391 P C 1.139 178.477 177.300 0.063 0.000 1.148 391 P CA 0.876 64.012 63.100 0.060 0.000 0.822 391 P CB -0.003 31.733 31.700 0.061 0.000 0.784 392 D N -0.885 119.562 120.400 0.078 0.000 2.084 392 D HA -0.150 4.490 4.640 0.001 0.000 0.194 392 D C 1.897 178.204 176.300 0.013 0.000 0.990 392 D CA 1.354 55.417 54.000 0.106 0.000 0.826 392 D CB -0.613 40.313 40.800 0.210 0.000 0.971 392 D HN 0.012 nan 8.370 nan 0.000 0.453 393 M N -0.745 118.682 119.600 -0.289 0.000 2.110 393 M HA -0.246 4.234 4.480 0.001 0.000 0.257 393 M C 2.384 178.636 176.300 -0.080 0.000 1.071 393 M CA 1.458 56.484 55.300 -0.457 0.000 1.096 393 M CB -0.610 31.726 32.600 -0.440 0.000 1.300 393 M HN 0.059 nan 8.290 nan 0.000 0.411 394 M N 0.491 120.082 119.600 -0.014 0.000 2.106 394 M HA -0.237 4.243 4.480 0.001 0.000 0.259 394 M C 2.215 178.540 176.300 0.042 0.000 1.068 394 M CA 1.990 57.318 55.300 0.046 0.000 1.100 394 M CB -0.556 32.099 32.600 0.091 0.000 1.351 394 M HN 0.188 nan 8.290 nan 0.000 0.404 395 Q N -1.423 118.416 119.800 0.065 0.000 2.084 395 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 395 Q C 1.993 178.040 176.000 0.078 0.000 0.978 395 Q CA 1.911 57.758 55.803 0.075 0.000 0.844 395 Q CB -0.655 28.141 28.738 0.097 0.000 0.898 395 Q HN 0.680 nan 8.270 nan 0.000 0.426 396 Y N -0.193 120.107 120.300 -0.001 0.000 2.114 396 Y HA -0.301 4.250 4.550 0.001 0.000 0.282 396 Y C 1.991 177.828 175.900 -0.104 0.000 1.165 396 Y CA 1.925 60.027 58.100 0.005 0.000 1.148 396 Y CB -0.362 38.178 38.460 0.132 0.000 0.972 396 Y HN 0.214 nan 8.280 nan 0.000 0.504 397 A N 0.117 122.846 122.820 -0.152 0.000 1.877 397 A HA -0.213 4.107 4.320 0.001 0.000 0.216 397 A C 2.258 179.679 177.584 -0.272 0.000 1.186 397 A CA 1.867 53.628 52.037 -0.460 0.000 0.620 397 A CB -0.753 17.589 19.000 -1.096 0.000 0.822 397 A HN 0.509 nan 8.150 nan 0.000 0.443 398 K N -0.349 119.987 120.400 -0.108 0.000 2.009 398 K HA -0.154 4.167 4.320 0.001 0.000 0.210 398 K C 2.087 178.644 176.600 -0.072 0.000 1.049 398 K CA 1.530 57.806 56.287 -0.018 0.000 0.929 398 K CB -0.193 32.320 32.500 0.022 0.000 0.714 398 K HN 0.405 nan 8.250 nan 0.000 0.440 399 R N -0.434 119.996 120.500 -0.116 0.000 2.328 399 R HA -0.046 4.294 4.340 0.001 0.000 0.207 399 R C 1.817 177.994 176.300 -0.205 0.000 1.056 399 R CA 0.686 56.704 56.100 -0.137 0.000 1.016 399 R CB 0.037 30.261 30.300 -0.127 0.000 0.872 399 R HN 0.217 nan 8.270 nan 0.000 0.471 400 A N 0.383 123.042 122.820 -0.267 0.000 2.095 400 A HA 0.013 4.333 4.320 0.001 0.000 0.212 400 A C 1.980 179.476 177.584 -0.148 0.000 1.162 400 A CA 0.540 52.417 52.037 -0.267 0.000 0.753 400 A CB 0.308 19.078 19.000 -0.383 0.000 0.840 400 A HN 0.186 nan 8.150 nan 0.000 0.468 401 V N -2.540 117.320 119.914 -0.090 0.000 3.307 401 V HA 0.259 4.379 4.120 0.001 0.000 0.244 401 V C 1.258 177.341 176.094 -0.019 0.000 1.196 401 V CA 0.371 62.656 62.300 -0.025 0.000 1.132 401 V CB -1.252 30.606 31.823 0.059 0.000 0.875 401 V HN 0.535 nan 8.190 nan 0.000 0.468 402 M N 2.092 121.679 119.600 -0.021 0.000 2.228 402 M HA 0.302 4.782 4.480 0.001 0.000 0.303 402 M C 1.199 177.479 176.300 -0.032 0.000 1.099 402 M CA 1.279 56.568 55.300 -0.020 0.000 1.171 402 M CB 0.495 33.084 32.600 -0.018 0.000 1.412 402 M HN 1.072 nan 8.290 nan 0.000 0.447 403 S N -0.164 115.520 115.700 -0.026 0.000 2.929 403 S HA -0.159 4.311 4.470 0.001 0.000 0.271 403 S C -0.315 174.267 174.600 -0.031 0.000 1.295 403 S CA 0.983 59.166 58.200 -0.029 0.000 1.277 403 S CB -2.313 60.865 63.200 -0.036 0.000 1.557 403 S HN 0.775 nan 8.310 nan 0.000 0.666 404 L N 2.541 123.747 121.223 -0.029 0.000 2.319 404 L HA 0.545 4.886 4.340 0.001 0.000 0.280 404 L C 0.512 177.370 176.870 -0.019 0.000 1.099 404 L CA -0.056 54.769 54.840 -0.026 0.000 0.828 404 L CB 1.014 43.058 42.059 -0.024 0.000 1.150 404 L HN 0.577 nan 8.230 nan 0.000 0.442 405 Q N 3.077 122.867 119.800 -0.017 0.000 2.451 405 Q HA 0.481 4.822 4.340 0.001 0.000 0.281 405 Q C 0.100 176.094 176.000 -0.009 0.000 1.099 405 Q CA -0.053 55.742 55.803 -0.012 0.000 0.806 405 Q CB 2.301 31.031 28.738 -0.012 0.000 1.419 405 Q HN 0.745 nan 8.270 nan 0.000 0.427 406 G N 1.541 110.337 108.800 -0.005 0.000 2.171 406 G HA2 -0.179 3.782 3.960 0.001 0.000 0.238 406 G HA3 -0.179 3.782 3.960 0.001 0.000 0.238 406 G C -0.401 174.500 174.900 0.002 0.000 1.039 406 G CA 0.221 45.320 45.100 -0.002 0.000 0.759 406 G HN 0.455 nan 8.290 nan 0.000 0.501 407 L N 0.681 121.905 121.223 0.003 0.000 2.313 407 L HA 0.403 4.744 4.340 0.001 0.000 0.282 407 L C 1.354 178.232 176.870 0.013 0.000 1.092 407 L CA -0.741 54.104 54.840 0.008 0.000 0.831 407 L CB 0.587 42.650 42.059 0.007 0.000 1.159 407 L HN 0.218 nan 8.230 nan 0.000 0.442 408 R N 2.240 122.752 120.500 0.019 0.000 2.594 408 R HA 0.117 4.457 4.340 0.001 0.000 0.272 408 R C 0.114 176.432 176.300 0.030 0.000 1.074 408 R CA -0.478 55.636 56.100 0.024 0.000 1.105 408 R CB 0.488 30.805 30.300 0.028 0.000 1.008 408 R HN 0.601 nan 8.270 nan 0.000 0.472 409 E N 2.213 122.431 120.200 0.030 0.000 2.373 409 E HA 0.044 4.394 4.350 0.001 0.000 0.263 409 E C -0.261 176.367 176.600 0.047 0.000 1.073 409 E CA -0.827 55.593 56.400 0.035 0.000 0.894 409 E CB 0.745 30.461 29.700 0.027 0.000 1.008 409 E HN 0.314 nan 8.360 nan 0.000 0.420 410 K N -0.728 119.707 120.400 0.058 0.000 3.500 410 K HA -0.144 4.176 4.320 0.001 0.000 0.313 410 K C -0.180 176.475 176.600 0.092 0.000 1.338 410 K CA 1.512 57.844 56.287 0.075 0.000 0.963 410 K CB -2.446 30.095 32.500 0.067 0.000 1.267 410 K HN 0.961 nan 8.250 nan 0.000 0.448 411 T N -1.535 113.069 114.554 0.083 0.000 2.918 411 T HA 0.579 4.929 4.350 0.001 0.000 0.283 411 T C 1.741 176.500 174.700 0.098 0.000 1.001 411 T CA -0.372 61.778 62.100 0.082 0.000 1.041 411 T CB 1.517 70.419 68.868 0.057 0.000 1.028 411 T HN 0.248 nan 8.240 nan 0.000 0.511 412 I N -0.668 119.943 120.570 0.067 0.000 3.428 412 I HA 0.268 4.439 4.170 0.001 0.000 0.286 412 I C 1.840 177.993 176.117 0.060 0.000 1.287 412 I CA 0.430 61.758 61.300 0.047 0.000 1.396 412 I CB -0.803 37.106 38.000 -0.152 0.000 1.062 412 I HN 0.749 nan 8.210 nan 0.000 0.471 413 G N 2.063 110.885 108.800 0.036 0.000 2.453 413 G HA2 -0.303 3.658 3.960 0.001 0.000 0.215 413 G HA3 -0.303 3.658 3.960 0.001 0.000 0.215 413 G C 1.674 176.606 174.900 0.053 0.000 1.201 413 G CA 1.036 46.155 45.100 0.030 0.000 0.784 413 G HN 0.456 nan 8.290 nan 0.000 0.545 414 K N -0.729 119.706 120.400 0.058 0.000 2.097 414 K HA -0.126 4.194 4.320 0.001 0.000 0.206 414 K C 2.148 178.773 176.600 0.042 0.000 1.049 414 K CA 1.124 57.435 56.287 0.039 0.000 0.933 414 K CB -0.379 32.143 32.500 0.037 0.000 0.717 414 K HN 0.392 nan 8.250 nan 0.000 0.442 415 Y N 0.731 121.020 120.300 -0.017 0.000 2.097 415 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 415 Y C 2.030 177.904 175.900 -0.045 0.000 1.152 415 Y CA 1.947 60.030 58.100 -0.028 0.000 1.136 415 Y CB -0.625 37.850 38.460 0.025 0.000 0.975 415 Y HN 0.130 nan 8.280 nan 0.000 0.498 416 A N 0.474 123.374 122.820 0.132 0.000 1.908 416 A HA -0.273 4.047 4.320 0.001 0.000 0.218 416 A C 2.322 179.895 177.584 -0.018 0.000 1.181 416 A CA 2.166 54.256 52.037 0.088 0.000 0.627 416 A CB -0.865 18.256 19.000 0.202 0.000 0.818 416 A HN 0.577 nan 8.150 nan 0.000 0.445 417 K N -0.274 120.113 120.400 -0.021 0.000 2.148 417 K HA -0.078 4.243 4.320 0.001 0.000 0.204 417 K C 2.079 178.621 176.600 -0.097 0.000 1.050 417 K CA 1.385 57.660 56.287 -0.021 0.000 0.942 417 K CB -0.115 32.377 32.500 -0.014 0.000 0.724 417 K HN 0.470 nan 8.250 nan 0.000 0.446 418 S N 0.839 116.427 115.700 -0.187 0.000 2.383 418 S HA -0.134 4.336 4.470 0.001 0.000 0.227 418 S C 1.696 176.103 174.600 -0.322 0.000 1.026 418 S CA 1.338 59.404 58.200 -0.224 0.000 0.981 418 S CB -0.158 62.897 63.200 -0.242 0.000 0.818 418 S HN 0.368 nan 8.310 nan 0.000 0.472 419 E N 0.538 120.405 120.200 -0.554 0.000 2.107 419 E HA 0.026 4.376 4.350 0.001 0.000 0.191 419 E C 1.206 177.431 176.600 -0.626 0.000 0.982 419 E CA 1.187 57.132 56.400 -0.758 0.000 0.809 419 E CB -0.080 28.863 29.700 -1.260 0.000 0.756 419 E HN 0.635 nan 8.360 nan 0.000 0.459 420 F N -1.094 118.797 119.950 -0.100 0.000 2.592 420 F HA 0.212 4.739 4.527 0.001 0.000 0.280 420 F C 0.616 176.390 175.800 -0.043 0.000 1.083 420 F CA -0.344 57.626 58.000 -0.050 0.000 1.365 420 F CB 0.516 39.495 39.000 -0.034 0.000 1.100 420 F HN -0.142 nan 8.300 nan 0.000 0.633 421 D N 1.679 122.145 120.400 0.109 0.000 2.500 421 D HA 0.116 4.756 4.640 0.001 0.000 0.219 421 D C 0.049 176.353 176.300 0.007 0.000 1.137 421 D CA -0.137 53.892 54.000 0.049 0.000 0.946 421 D CB 0.282 41.099 40.800 0.028 0.000 1.022 421 D HN -0.269 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.404 120.400 0.007 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 422 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543