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 3hlp_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.675 174.600 0.125 0.000 1.055 3 S CA 0.000 58.236 58.200 0.060 0.000 1.107 3 S CB 0.000 63.225 63.200 0.042 0.000 0.593 4 T N -0.107 114.509 114.554 0.103 0.000 3.051 4 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 4 T C 1.171 176.070 174.700 0.332 0.000 1.127 4 T CA 1.350 63.580 62.100 0.217 0.000 1.107 4 T CB -0.780 68.153 68.868 0.108 0.000 0.898 4 T HN 0.526 nan 8.240 nan 0.000 0.517 5 N N 1.851 120.680 118.700 0.215 0.000 2.331 5 N HA -0.035 4.704 4.740 -0.002 0.000 0.180 5 N C 1.985 177.630 175.510 0.225 0.000 1.019 5 N CA 1.770 54.943 53.050 0.206 0.000 0.881 5 N CB -0.307 38.252 38.487 0.119 0.000 0.972 5 N HN 0.828 nan 8.380 nan 0.000 0.435 6 T N -3.286 111.387 114.554 0.197 0.000 3.040 6 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 6 T C 0.556 175.336 174.700 0.134 0.000 1.058 6 T CA -0.564 61.624 62.100 0.146 0.000 0.988 6 T CB -0.458 68.463 68.868 0.089 0.000 0.993 6 T HN -0.004 nan 8.240 nan 0.000 0.519 7 F N 3.849 123.793 119.950 -0.010 0.000 2.629 7 F HA 0.274 4.800 4.527 -0.001 0.000 0.377 7 F C 0.492 176.108 175.800 -0.306 0.000 1.101 7 F CA -0.580 57.294 58.000 -0.209 0.000 1.301 7 F CB 0.356 39.157 39.000 -0.331 0.000 1.062 7 F HN 0.045 nan 8.300 nan 0.000 0.583 8 N N 5.617 123.921 118.700 -0.660 0.000 2.439 8 N HA 0.028 4.767 4.740 -0.002 0.000 0.243 8 N C -0.055 175.303 175.510 -0.255 0.000 1.088 8 N CA -0.013 52.852 53.050 -0.308 0.000 0.940 8 N CB -0.047 38.303 38.487 -0.227 0.000 1.180 8 N HN 0.588 nan 8.380 nan 0.000 0.505 9 Y N 1.472 121.882 120.300 0.184 0.000 2.561 9 Y HA 0.123 4.672 4.550 -0.002 0.000 0.291 9 Y C 1.822 177.783 175.900 0.102 0.000 1.141 9 Y CA 0.514 58.774 58.100 0.266 0.000 1.303 9 Y CB 0.243 38.920 38.460 0.362 0.000 1.015 9 Y HN 0.655 nan 8.280 nan 0.000 0.547 10 A N -0.925 121.959 122.820 0.107 0.000 2.415 10 A HA 0.275 4.594 4.320 -0.002 0.000 0.248 10 A C 0.708 178.187 177.584 -0.176 0.000 1.299 10 A CA 0.346 52.367 52.037 -0.027 0.000 0.899 10 A CB -0.138 18.861 19.000 -0.000 0.000 0.997 10 A HN 0.161 nan 8.150 nan 0.000 0.506 11 T N -1.612 112.792 114.554 -0.250 0.000 2.896 11 T HA 0.561 4.910 4.350 -0.002 0.000 0.297 11 T C -1.460 172.932 174.700 -0.513 0.000 1.108 11 T CA -0.412 61.453 62.100 -0.393 0.000 1.004 11 T CB 0.618 69.267 68.868 -0.365 0.000 1.159 11 T HN 0.131 nan 8.240 nan 0.000 0.499 12 Y N 2.667 122.822 120.300 -0.242 0.000 2.309 12 Y HA 0.441 4.990 4.550 -0.002 0.000 0.327 12 Y C 1.235 176.849 175.900 -0.478 0.000 1.172 12 Y CA -0.256 57.710 58.100 -0.223 0.000 1.280 12 Y CB 0.614 39.055 38.460 -0.031 0.000 1.234 12 Y HN 0.504 nan 8.280 nan 0.000 0.512 13 H N -0.294 118.812 119.070 0.059 0.000 2.771 13 H HA 0.357 4.912 4.556 -0.002 0.000 0.367 13 H C -0.143 175.074 175.328 -0.184 0.000 1.172 13 H CA -0.647 55.377 56.048 -0.041 0.000 1.186 13 H CB 1.932 31.715 29.762 0.035 0.000 1.790 13 H HN 0.655 nan 8.280 nan 0.000 0.556 14 T N -1.338 113.082 114.554 -0.223 0.000 2.788 14 T HA 0.115 4.464 4.350 -0.002 0.000 0.280 14 T C 1.485 176.060 174.700 -0.208 0.000 0.984 14 T CA -0.728 60.940 62.100 -0.721 0.000 0.972 14 T CB 0.970 69.522 68.868 -0.528 0.000 1.039 14 T HN 0.339 nan 8.240 nan 0.000 0.530 15 L N 0.580 121.640 121.223 -0.272 0.000 2.012 15 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 15 L C 2.189 178.960 176.870 -0.165 0.000 1.073 15 L CA 2.057 56.865 54.840 -0.054 0.000 0.748 15 L CB -0.960 41.005 42.059 -0.157 0.000 0.891 15 L HN 0.729 nan 8.230 nan 0.000 0.431 16 D N -0.603 119.715 120.400 -0.136 0.000 2.144 16 D HA -0.189 4.450 4.640 -0.002 0.000 0.199 16 D C 2.059 178.408 176.300 0.082 0.000 0.984 16 D CA 1.422 55.407 54.000 -0.024 0.000 0.834 16 D CB 0.027 40.815 40.800 -0.020 0.000 0.955 16 D HN 0.557 nan 8.370 nan 0.000 0.465 17 E N 0.314 120.555 120.200 0.069 0.000 2.077 17 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 17 E C 2.350 179.083 176.600 0.222 0.000 0.989 17 E CA 0.489 56.974 56.400 0.141 0.000 0.800 17 E CB 0.054 29.835 29.700 0.135 0.000 0.746 17 E HN 0.313 nan 8.360 nan 0.000 0.452 18 I N 0.122 120.825 120.570 0.223 0.000 2.252 18 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 18 I C 2.013 178.372 176.117 0.403 0.000 1.102 18 I CA 0.833 62.287 61.300 0.257 0.000 1.385 18 I CB -0.196 37.940 38.000 0.227 0.000 1.064 18 I HN 0.125 nan 8.210 nan 0.000 0.414 19 Y N 1.279 121.675 120.300 0.161 0.000 2.224 19 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 19 Y C 2.393 178.327 175.900 0.056 0.000 1.146 19 Y CA 0.863 59.045 58.100 0.138 0.000 1.182 19 Y CB -0.838 37.741 38.460 0.198 0.000 0.983 19 Y HN 0.244 nan 8.280 nan 0.000 0.524 20 D N -0.925 119.619 120.400 0.240 0.000 2.149 20 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 20 D C 2.131 178.469 176.300 0.063 0.000 0.972 20 D CA 0.788 54.859 54.000 0.119 0.000 0.835 20 D CB -0.740 40.130 40.800 0.118 0.000 0.966 20 D HN 0.326 nan 8.370 nan 0.000 0.476 21 F N 1.456 121.375 119.950 -0.051 0.000 2.126 21 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 21 F C 2.261 177.947 175.800 -0.190 0.000 1.096 21 F CA 1.377 59.246 58.000 -0.218 0.000 1.255 21 F CB -0.258 38.426 39.000 -0.527 0.000 0.997 21 F HN -0.175 nan 8.300 nan 0.000 0.479 22 M N 0.231 119.740 119.600 -0.151 0.000 2.080 22 M HA -0.244 4.235 4.480 -0.002 0.000 0.260 22 M C 1.782 177.864 176.300 -0.364 0.000 1.068 22 M CA 2.001 57.124 55.300 -0.295 0.000 1.109 22 M CB -0.692 31.796 32.600 -0.188 0.000 1.342 22 M HN 0.090 nan 8.290 nan 0.000 0.405 23 D N 0.552 120.789 120.400 -0.270 0.000 2.117 23 D HA -0.071 4.568 4.640 -0.002 0.000 0.198 23 D C 2.136 178.299 176.300 -0.229 0.000 0.982 23 D CA 1.170 55.030 54.000 -0.234 0.000 0.828 23 D CB -0.325 40.379 40.800 -0.160 0.000 0.967 23 D HN 0.339 nan 8.370 nan 0.000 0.464 24 L N 0.145 121.220 121.223 -0.246 0.000 2.012 24 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 24 L C 2.464 179.168 176.870 -0.276 0.000 1.073 24 L CA 0.589 55.294 54.840 -0.226 0.000 0.748 24 L CB -0.354 41.585 42.059 -0.200 0.000 0.891 24 L HN 0.071 nan 8.230 nan 0.000 0.431 25 L N -0.697 120.253 121.223 -0.455 0.000 2.056 25 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 25 L C 2.364 179.124 176.870 -0.183 0.000 1.078 25 L CA 1.437 56.059 54.840 -0.363 0.000 0.749 25 L CB -0.246 41.429 42.059 -0.640 0.000 0.901 25 L HN -0.087 nan 8.230 nan 0.000 0.433 26 V N -0.159 119.609 119.914 -0.243 0.000 2.343 26 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 26 V C 2.736 178.745 176.094 -0.141 0.000 1.051 26 V CA 1.657 63.842 62.300 -0.192 0.000 1.036 26 V CB -1.245 30.443 31.823 -0.225 0.000 0.654 26 V HN 0.589 nan 8.190 nan 0.000 0.451 27 A N -0.502 122.228 122.820 -0.150 0.000 1.972 27 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 27 A C 2.148 179.647 177.584 -0.142 0.000 1.169 27 A CA 1.810 53.771 52.037 -0.127 0.000 0.635 27 A CB -0.400 18.530 19.000 -0.117 0.000 0.810 27 A HN 0.642 nan 8.150 nan 0.000 0.446 28 E N -1.191 118.905 120.200 -0.173 0.000 2.216 28 E HA -0.055 4.293 4.350 -0.002 0.000 0.192 28 E C 0.053 176.345 176.600 -0.514 0.000 0.988 28 E CA 0.709 56.923 56.400 -0.310 0.000 0.834 28 E CB 0.016 29.537 29.700 -0.298 0.000 0.772 28 E HN 0.692 nan 8.360 nan 0.000 0.479 29 H N -0.453 118.563 119.070 -0.090 0.000 2.535 29 H HA 0.130 4.685 4.556 -0.002 0.000 0.232 29 H C -1.937 173.337 175.328 -0.090 0.000 1.405 29 H CA -1.331 54.677 56.048 -0.067 0.000 1.224 29 H CB 0.808 30.544 29.762 -0.044 0.000 1.763 29 H HN 0.143 nan 8.280 nan 0.000 0.529 30 P HA -0.106 nan 4.420 nan 0.000 0.226 30 P C 1.144 178.415 177.300 -0.048 0.000 1.153 30 P CA 0.870 63.936 63.100 -0.057 0.000 0.777 30 P CB 0.565 32.226 31.700 -0.064 0.000 0.794 31 Q N -1.191 118.595 119.800 -0.023 0.000 2.425 31 Q HA 0.101 4.440 4.340 -0.002 0.000 0.204 31 Q C 1.714 177.681 176.000 -0.054 0.000 0.933 31 Q CA 0.419 56.205 55.803 -0.028 0.000 0.939 31 Q CB -0.087 28.649 28.738 -0.003 0.000 1.044 31 Q HN 0.291 nan 8.270 nan 0.000 0.513 32 L N -1.296 119.898 121.223 -0.050 0.000 2.624 32 L HA 0.217 4.556 4.340 -0.002 0.000 0.222 32 L C -0.085 176.690 176.870 -0.157 0.000 1.046 32 L CA 0.457 55.242 54.840 -0.093 0.000 0.872 32 L CB 1.100 43.144 42.059 -0.024 0.000 1.190 32 L HN -0.237 nan 8.230 nan 0.000 0.487 33 V N 0.400 120.194 119.914 -0.199 0.000 2.656 33 V HA 0.741 4.860 4.120 -0.002 0.000 0.307 33 V C -0.455 175.450 176.094 -0.316 0.000 1.051 33 V CA -0.173 61.871 62.300 -0.426 0.000 0.893 33 V CB 1.429 32.957 31.823 -0.491 0.000 0.999 33 V HN 0.312 nan 8.190 nan 0.000 0.426 34 S N 2.649 118.143 115.700 -0.343 0.000 2.627 34 S HA 0.749 5.218 4.470 -0.002 0.000 0.283 34 S C -1.019 173.442 174.600 -0.231 0.000 1.127 34 S CA -0.977 57.089 58.200 -0.224 0.000 0.863 34 S CB 2.401 65.524 63.200 -0.128 0.000 1.121 34 S HN 0.716 nan 8.310 nan 0.000 0.479 35 K N 1.498 121.786 120.400 -0.186 0.000 2.307 35 K HA 0.575 4.894 4.320 -0.002 0.000 0.263 35 K C -1.496 175.060 176.600 -0.073 0.000 0.973 35 K CA -0.694 55.475 56.287 -0.196 0.000 0.846 35 K CB 0.639 32.929 32.500 -0.350 0.000 1.100 35 K HN 0.716 nan 8.250 nan 0.000 0.438 36 L N 3.719 124.956 121.223 0.024 0.000 2.329 36 L HA 0.376 4.715 4.340 -0.002 0.000 0.279 36 L C -0.217 176.769 176.870 0.193 0.000 1.014 36 L CA -0.887 54.025 54.840 0.120 0.000 0.814 36 L CB 1.846 44.005 42.059 0.167 0.000 1.257 36 L HN 0.632 nan 8.230 nan 0.000 0.424 37 Q N 3.318 123.245 119.800 0.210 0.000 2.331 37 Q HA 0.303 4.642 4.340 -0.002 0.000 0.257 37 Q C 0.508 176.561 176.000 0.089 0.000 0.957 37 Q CA -0.351 55.556 55.803 0.173 0.000 0.923 37 Q CB 1.271 30.098 28.738 0.150 0.000 1.212 37 Q HN 0.790 nan 8.270 nan 0.000 0.443 38 I N 0.505 121.095 120.570 0.032 0.000 3.883 38 I HA 0.544 4.713 4.170 -0.002 0.000 0.326 38 I C 0.546 176.690 176.117 0.045 0.000 1.283 38 I CA 0.063 61.389 61.300 0.043 0.000 1.161 38 I CB 0.542 38.510 38.000 -0.054 0.000 1.012 38 I HN 0.559 nan 8.210 nan 0.000 0.421 39 G N 0.954 109.756 108.800 0.003 0.000 2.321 39 G HA2 0.471 4.430 3.960 -0.002 0.000 0.296 39 G HA3 0.471 4.430 3.960 -0.002 0.000 0.296 39 G C -1.629 173.247 174.900 -0.039 0.000 1.287 39 G CA -1.141 43.957 45.100 -0.003 0.000 0.846 39 G HN 0.137 nan 8.290 nan 0.000 0.508 40 R N 0.024 120.509 120.500 -0.025 0.000 2.670 40 R HA 0.672 5.011 4.340 -0.002 0.000 0.289 40 R C 0.654 176.952 176.300 -0.003 0.000 0.965 40 R CA -0.345 55.737 56.100 -0.030 0.000 0.899 40 R CB 2.011 32.293 30.300 -0.030 0.000 1.173 40 R HN 0.849 nan 8.270 nan 0.000 0.456 41 S N 1.050 116.761 115.700 0.019 0.000 2.606 41 S HA -0.062 4.407 4.470 -0.002 0.000 0.257 41 S C 1.082 175.724 174.600 0.071 0.000 1.327 41 S CA -0.366 57.874 58.200 0.067 0.000 0.984 41 S CB 0.291 63.550 63.200 0.099 0.000 0.941 41 S HN 0.722 nan 8.310 nan 0.000 0.576 42 Y N 1.051 121.358 120.300 0.012 0.000 2.151 42 Y HA -0.125 4.424 4.550 -0.002 0.000 0.284 42 Y C 2.084 177.989 175.900 0.009 0.000 1.166 42 Y CA 2.267 60.371 58.100 0.007 0.000 1.163 42 Y CB -0.320 38.145 38.460 0.008 0.000 0.974 42 Y HN 0.810 nan 8.280 nan 0.000 0.511 43 E N -0.751 119.495 120.200 0.076 0.000 2.445 43 E HA 0.161 4.510 4.350 -0.002 0.000 0.189 43 E C 1.226 177.810 176.600 -0.026 0.000 1.069 43 E CA 0.434 56.839 56.400 0.008 0.000 0.871 43 E CB -0.118 29.643 29.700 0.103 0.000 0.991 43 E HN 0.661 nan 8.360 nan 0.000 0.481 44 G N 2.231 111.008 108.800 -0.039 0.000 2.141 44 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.242 44 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.242 44 G C 0.166 175.067 174.900 0.001 0.000 0.982 44 G CA -0.205 44.875 45.100 -0.033 0.000 0.662 44 G HN 0.184 nan 8.290 nan 0.000 0.527 45 R N 0.862 121.378 120.500 0.028 0.000 2.490 45 R HA 0.407 4.746 4.340 -0.002 0.000 0.280 45 R C -2.329 173.973 176.300 0.002 0.000 1.077 45 R CA -1.516 54.615 56.100 0.052 0.000 1.065 45 R CB 0.467 30.823 30.300 0.093 0.000 1.003 45 R HN 0.119 nan 8.270 nan 0.000 0.470 46 P HA 0.046 nan 4.420 nan 0.000 0.268 46 P C -0.487 176.563 177.300 -0.416 0.000 1.205 46 P CA 0.286 63.184 63.100 -0.337 0.000 0.771 46 P CB 0.503 31.805 31.700 -0.663 0.000 0.858 47 I N 3.427 123.776 120.570 -0.368 0.000 2.339 47 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 47 I C -0.336 175.618 176.117 -0.272 0.000 0.994 47 I CA -0.645 60.528 61.300 -0.211 0.000 1.191 47 I CB 0.533 38.508 38.000 -0.042 0.000 1.343 47 I HN 0.251 nan 8.210 nan 0.000 0.458 48 Y N 5.087 125.346 120.300 -0.068 0.000 2.429 48 Y HA 0.621 5.170 4.550 -0.002 0.000 0.342 48 Y C -0.035 175.824 175.900 -0.068 0.000 1.004 48 Y CA -1.087 56.934 58.100 -0.132 0.000 1.075 48 Y CB 1.979 40.251 38.460 -0.314 0.000 1.214 48 Y HN 0.140 nan 8.280 nan 0.000 0.455 49 V N 4.468 124.457 119.914 0.126 0.000 2.604 49 V HA 0.408 4.527 4.120 -0.002 0.000 0.305 49 V C -0.435 175.680 176.094 0.036 0.000 1.043 49 V CA -1.095 61.247 62.300 0.070 0.000 0.888 49 V CB 2.054 33.912 31.823 0.059 0.000 0.995 49 V HN 0.560 nan 8.190 nan 0.000 0.429 50 L N 4.337 125.567 121.223 0.011 0.000 2.290 50 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 50 L C 0.227 176.994 176.870 -0.172 0.000 1.078 50 L CA -0.186 54.567 54.840 -0.146 0.000 0.815 50 L CB 0.951 42.903 42.059 -0.178 0.000 1.162 50 L HN 0.586 nan 8.230 nan 0.000 0.435 51 K N 3.901 124.098 120.400 -0.337 0.000 2.240 51 K HA 0.426 4.745 4.320 -0.002 0.000 0.271 51 K C -1.383 174.876 176.600 -0.570 0.000 1.018 51 K CA -0.477 55.525 56.287 -0.475 0.000 0.874 51 K CB 0.734 33.034 32.500 -0.334 0.000 1.098 51 K HN 0.235 nan 8.250 nan 0.000 0.458 52 F N 2.257 122.029 119.950 -0.296 0.000 2.404 52 F HA 0.364 4.889 4.527 -0.002 0.000 0.354 52 F C 0.403 176.032 175.800 -0.284 0.000 1.122 52 F CA -0.310 57.565 58.000 -0.210 0.000 1.080 52 F CB 1.988 40.923 39.000 -0.109 0.000 1.131 52 F HN 0.403 nan 8.300 nan 0.000 0.471 53 S N 0.637 116.254 115.700 -0.137 0.000 2.537 53 S HA 0.423 4.892 4.470 -0.002 0.000 0.271 53 S C 0.159 174.640 174.600 -0.198 0.000 1.148 53 S CA -0.293 57.809 58.200 -0.164 0.000 0.868 53 S CB 1.322 64.444 63.200 -0.131 0.000 1.115 53 S HN 0.718 nan 8.310 nan 0.000 0.461 54 T N 0.300 114.731 114.554 -0.205 0.000 3.092 54 T HA 0.638 4.987 4.350 -0.002 0.000 0.258 54 T C 1.002 175.646 174.700 -0.092 0.000 1.031 54 T CA 0.621 62.605 62.100 -0.193 0.000 0.925 54 T CB -0.062 68.665 68.868 -0.234 0.000 1.036 54 T HN 1.586 nan 8.240 nan 0.000 0.544 55 G N -0.323 108.434 108.800 -0.071 0.000 2.260 55 G HA2 0.474 4.433 3.960 -0.002 0.000 0.250 55 G HA3 0.474 4.433 3.960 -0.002 0.000 0.250 55 G C 0.068 174.956 174.900 -0.020 0.000 1.340 55 G CA -0.134 44.944 45.100 -0.037 0.000 1.056 55 G HN 1.585 nan 8.290 nan 0.000 0.471 56 G N -1.539 107.254 108.800 -0.011 0.000 2.782 56 G HA2 0.423 4.381 3.960 -0.002 0.000 0.228 56 G HA3 0.423 4.381 3.960 -0.002 0.000 0.228 56 G C 0.107 175.008 174.900 0.001 0.000 1.372 56 G CA 0.635 45.733 45.100 -0.004 0.000 0.862 56 G HN 2.455 nan 8.290 nan 0.000 0.547 57 S N -0.675 115.023 115.700 -0.004 0.000 2.669 57 S HA 0.617 5.086 4.470 -0.002 0.000 0.315 57 S C 0.167 174.745 174.600 -0.036 0.000 1.106 57 S CA 0.146 58.338 58.200 -0.013 0.000 1.107 57 S CB 0.989 64.177 63.200 -0.020 0.000 0.990 57 S HN 1.385 nan 8.310 nan 0.000 0.471 58 N N 1.940 120.613 118.700 -0.045 0.000 2.678 58 N HA -0.181 4.558 4.740 -0.002 0.000 0.268 58 N C -0.139 175.348 175.510 -0.039 0.000 1.010 58 N CA 0.209 53.178 53.050 -0.136 0.000 0.784 58 N CB -0.475 37.763 38.487 -0.414 0.000 0.905 58 N HN 0.658 nan 8.380 nan 0.000 0.552 59 R N 0.552 121.081 120.500 0.049 0.000 2.811 59 R HA 0.050 4.389 4.340 -0.002 0.000 0.265 59 R C -2.088 174.276 176.300 0.108 0.000 1.026 59 R CA -0.813 55.323 56.100 0.060 0.000 1.142 59 R CB 0.038 30.367 30.300 0.048 0.000 1.027 59 R HN 0.096 nan 8.270 nan 0.000 0.465 60 P HA -0.065 nan 4.420 nan 0.000 0.263 60 P C -1.276 176.077 177.300 0.088 0.000 1.175 60 P CA 0.648 63.803 63.100 0.093 0.000 0.761 60 P CB 0.726 32.475 31.700 0.082 0.000 0.794 61 A N 3.443 126.278 122.820 0.025 0.000 2.413 61 A HA 0.747 5.066 4.320 -0.002 0.000 0.307 61 A C -0.922 176.818 177.584 0.261 0.000 1.087 61 A CA -0.686 51.354 52.037 0.006 0.000 0.750 61 A CB 0.923 19.600 19.000 -0.539 0.000 1.296 61 A HN 0.411 nan 8.150 nan 0.000 0.423 62 I N 1.705 122.532 120.570 0.428 0.000 2.378 62 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 62 I C -0.400 176.194 176.117 0.795 0.000 0.992 62 I CA -0.208 61.429 61.300 0.562 0.000 1.154 62 I CB 1.346 39.558 38.000 0.353 0.000 1.315 62 I HN 0.755 nan 8.210 nan 0.000 0.448 63 W N 8.432 130.100 121.300 0.612 0.000 2.365 63 W HA 0.655 5.315 4.660 0.000 0.000 0.316 63 W C -1.615 174.969 176.519 0.107 0.000 1.164 63 W CA -0.683 56.828 57.345 0.277 0.000 1.204 63 W CB 1.151 30.416 29.460 -0.324 0.000 1.213 63 W HN 0.323 nan 8.180 nan 0.000 0.539 64 I N 6.771 126.843 120.570 -0.830 0.000 2.500 64 I HA 0.093 4.262 4.170 -0.002 0.000 0.286 64 I C -0.431 175.187 176.117 -0.832 0.000 1.063 64 I CA -0.629 60.359 61.300 -0.520 0.000 1.062 64 I CB 1.815 39.803 38.000 -0.020 0.000 1.223 64 I HN 0.299 nan 8.210 nan 0.000 0.435 65 D N 7.572 127.707 120.400 -0.441 0.000 2.192 65 D HA 0.638 5.277 4.640 -0.002 0.000 0.246 65 D C -0.963 175.327 176.300 -0.016 0.000 1.042 65 D CA -0.470 53.472 54.000 -0.097 0.000 0.847 65 D CB 2.730 43.764 40.800 0.390 0.000 1.186 65 D HN 0.193 nan 8.370 nan 0.000 0.461 66 L N 0.212 121.409 121.223 -0.043 0.000 2.354 66 L HA 0.573 4.912 4.340 -0.002 0.000 0.264 66 L C 1.251 178.083 176.870 -0.063 0.000 1.008 66 L CA -0.599 54.201 54.840 -0.068 0.000 0.819 66 L CB 2.005 43.997 42.059 -0.111 0.000 1.339 66 L HN 0.760 nan 8.230 nan 0.000 0.420 67 G N 0.892 109.646 108.800 -0.076 0.000 2.179 67 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 67 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 67 G C 0.859 175.767 174.900 0.013 0.000 1.010 67 G CA 0.758 45.839 45.100 -0.032 0.000 0.736 67 G HN 0.724 nan 8.290 nan 0.000 0.513 68 I N -0.400 120.139 120.570 -0.052 0.000 2.361 68 I HA -0.029 4.140 4.170 -0.002 0.000 0.251 68 I C 1.224 177.366 176.117 0.042 0.000 1.133 68 I CA 1.004 62.308 61.300 0.007 0.000 1.413 68 I CB 0.073 38.088 38.000 0.025 0.000 1.073 68 I HN 0.456 nan 8.210 nan 0.000 0.424 69 H N -0.307 118.825 119.070 0.104 0.000 2.640 69 H HA 0.139 4.695 4.556 -0.001 0.000 0.297 69 H C 1.490 176.906 175.328 0.146 0.000 1.073 69 H CA -0.050 56.071 56.048 0.123 0.000 1.305 69 H CB 1.058 30.911 29.762 0.152 0.000 1.404 69 H HN 0.183 nan 8.280 nan 0.000 0.459 70 S N 3.608 119.498 115.700 0.316 0.000 2.382 70 S HA -0.247 4.222 4.470 -0.002 0.000 0.228 70 S C 1.896 176.788 174.600 0.487 0.000 1.027 70 S CA 1.023 59.477 58.200 0.423 0.000 0.991 70 S CB -0.125 63.389 63.200 0.522 0.000 0.823 70 S HN 0.744 nan 8.310 nan 0.000 0.469 71 R N 1.691 122.335 120.500 0.240 0.000 2.339 71 R HA 0.162 4.501 4.340 -0.002 0.000 0.199 71 R C 0.267 176.655 176.300 0.146 0.000 1.018 71 R CA 0.682 56.816 56.100 0.056 0.000 1.036 71 R CB -0.568 29.590 30.300 -0.237 0.000 0.899 71 R HN 0.400 nan 8.270 nan 0.000 0.473 72 E N 0.925 121.323 120.200 0.329 0.000 2.346 72 E HA -0.033 4.316 4.350 -0.002 0.000 0.317 72 E C -0.292 176.581 176.600 0.455 0.000 1.404 72 E CA -0.483 56.177 56.400 0.433 0.000 1.534 72 E CB -0.041 29.919 29.700 0.433 0.000 1.309 72 E HN 0.370 nan 8.360 nan 0.000 0.499 73 W N 0.439 121.823 121.300 0.140 0.000 2.341 73 W HA -0.182 4.477 4.660 -0.002 0.000 0.283 73 W C 1.790 178.442 176.519 0.222 0.000 1.215 73 W CA 0.272 57.671 57.345 0.090 0.000 1.211 73 W CB -0.419 28.849 29.460 -0.319 0.000 1.131 73 W HN 0.425 nan 8.180 nan 0.000 0.552 74 I N 0.999 121.848 120.570 0.464 0.000 2.454 74 I HA -0.264 3.905 4.170 -0.002 0.000 0.254 74 I C 2.522 178.772 176.117 0.222 0.000 1.156 74 I CA 2.322 63.863 61.300 0.401 0.000 1.433 74 I CB -0.836 37.350 38.000 0.310 0.000 1.082 74 I HN 0.022 nan 8.210 nan 0.000 0.432 75 T N -2.156 112.511 114.554 0.189 0.000 2.770 75 T HA -0.169 4.180 4.350 -0.002 0.000 0.263 75 T C 1.820 176.498 174.700 -0.037 0.000 1.039 75 T CA 1.248 63.377 62.100 0.048 0.000 1.142 75 T CB -0.548 68.350 68.868 0.050 0.000 0.868 75 T HN 0.348 nan 8.240 nan 0.000 0.435 76 Q N 1.709 121.496 119.800 -0.021 0.000 2.084 76 Q HA 0.224 4.563 4.340 -0.002 0.000 0.202 76 Q C 2.693 178.666 176.000 -0.044 0.000 0.978 76 Q CA 1.736 57.462 55.803 -0.129 0.000 0.844 76 Q CB -0.844 27.674 28.738 -0.367 0.000 0.898 76 Q HN 0.738 nan 8.270 nan 0.000 0.426 77 A N -0.048 122.830 122.820 0.096 0.000 1.933 77 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 77 A C 2.238 179.839 177.584 0.028 0.000 1.175 77 A CA 1.879 53.993 52.037 0.129 0.000 0.628 77 A CB -0.929 18.204 19.000 0.221 0.000 0.814 77 A HN 0.373 nan 8.150 nan 0.000 0.444 78 T N -0.269 114.239 114.554 -0.077 0.000 2.746 78 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 78 T C 1.964 176.387 174.700 -0.463 0.000 1.039 78 T CA 1.403 63.334 62.100 -0.281 0.000 1.142 78 T CB -0.584 68.043 68.868 -0.403 0.000 0.866 78 T HN 0.594 nan 8.240 nan 0.000 0.444 79 G N 1.095 109.666 108.800 -0.382 0.000 2.440 79 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 79 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 79 G C 1.695 176.489 174.900 -0.177 0.000 1.154 79 G CA 0.965 45.880 45.100 -0.309 0.000 0.767 79 G HN 0.438 nan 8.290 nan 0.000 0.552 80 V N -0.579 119.232 119.914 -0.171 0.000 2.295 80 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 80 V C 2.250 178.261 176.094 -0.138 0.000 1.049 80 V CA 1.876 63.969 62.300 -0.345 0.000 1.024 80 V CB -0.642 30.863 31.823 -0.532 0.000 0.648 80 V HN 0.624 nan 8.190 nan 0.000 0.447 81 W N -0.043 121.168 121.300 -0.150 0.000 2.355 81 W HA -0.198 4.461 4.660 -0.002 0.000 0.309 81 W C 2.260 178.610 176.519 -0.282 0.000 1.206 81 W CA 1.511 58.754 57.345 -0.171 0.000 1.284 81 W CB -0.326 29.078 29.460 -0.094 0.000 1.145 81 W HN 0.203 nan 8.180 nan 0.000 0.502 82 F N 0.771 120.572 119.950 -0.248 0.000 2.091 82 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 82 F C 2.561 177.436 175.800 -1.542 0.000 1.103 82 F CA 1.715 59.165 58.000 -0.917 0.000 1.228 82 F CB -1.706 36.831 39.000 -0.772 0.000 0.984 82 F HN 0.004 nan 8.300 nan 0.000 0.477 83 A N -0.370 122.048 122.820 -0.670 0.000 1.883 83 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 83 A C 2.244 179.632 177.584 -0.327 0.000 1.186 83 A CA 2.259 54.060 52.037 -0.392 0.000 0.624 83 A CB -0.765 18.392 19.000 0.262 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.444 84 K N 0.146 120.398 120.400 -0.247 0.000 2.026 84 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 84 K C 1.992 178.223 176.600 -0.614 0.000 1.048 84 K CA 2.117 58.210 56.287 -0.322 0.000 0.929 84 K CB -0.294 31.969 32.500 -0.394 0.000 0.713 84 K HN 0.283 nan 8.250 nan 0.000 0.439 85 K N -0.208 119.594 120.400 -0.996 0.000 2.063 85 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 85 K C 1.838 177.973 176.600 -0.775 0.000 1.048 85 K CA 1.531 57.161 56.287 -1.096 0.000 0.928 85 K CB -0.503 31.016 32.500 -1.634 0.000 0.713 85 K HN 0.113 nan 8.250 nan 0.000 0.442 86 F N 0.925 120.312 119.950 -0.938 0.000 2.126 86 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 86 F C 2.502 178.147 175.800 -0.259 0.000 1.096 86 F CA 1.759 59.294 58.000 -0.776 0.000 1.255 86 F CB -1.767 36.687 39.000 -0.911 0.000 0.997 86 F HN 0.305 nan 8.300 nan 0.000 0.479 87 T N -2.622 111.862 114.554 -0.118 0.000 2.951 87 T HA -0.094 4.255 4.350 -0.002 0.000 0.268 87 T C 1.636 176.226 174.700 -0.184 0.000 1.073 87 T CA 1.234 63.190 62.100 -0.240 0.000 1.134 87 T CB -0.340 68.087 68.868 -0.735 0.000 0.884 87 T HN 0.345 nan 8.240 nan 0.000 0.479 88 E N 0.964 121.046 120.200 -0.197 0.000 2.076 88 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 88 E C 1.710 178.284 176.600 -0.044 0.000 0.979 88 E CA 1.152 57.474 56.400 -0.129 0.000 0.807 88 E CB -0.024 29.542 29.700 -0.224 0.000 0.761 88 E HN 0.456 nan 8.360 nan 0.000 0.454 89 D N -0.402 119.970 120.400 -0.047 0.000 2.289 89 D HA -0.067 4.572 4.640 -0.002 0.000 0.207 89 D C -0.047 176.419 176.300 0.277 0.000 0.966 89 D CA 0.274 54.315 54.000 0.068 0.000 0.868 89 D CB -0.047 40.736 40.800 -0.027 0.000 0.943 89 D HN 0.068 nan 8.370 nan 0.000 0.514 90 Y N 0.813 121.278 120.300 0.276 0.000 2.605 90 Y HA 0.312 4.861 4.550 -0.001 0.000 0.336 90 Y C 1.472 177.426 175.900 0.090 0.000 1.111 90 Y CA 0.825 59.046 58.100 0.202 0.000 1.422 90 Y CB 0.177 38.717 38.460 0.134 0.000 1.193 90 Y HN 0.175 nan 8.280 nan 0.000 0.526 91 G N 2.823 111.250 108.800 -0.621 0.000 2.175 91 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.244 91 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.244 91 G C 0.444 175.238 174.900 -0.176 0.000 0.982 91 G CA 0.625 45.457 45.100 -0.447 0.000 0.641 91 G HN 0.566 nan 8.290 nan 0.000 0.527 92 Q N -0.953 118.795 119.800 -0.087 0.000 2.620 92 Q HA 0.292 4.631 4.340 -0.002 0.000 0.232 92 Q C 0.606 176.604 176.000 -0.002 0.000 0.836 92 Q CA 0.754 56.539 55.803 -0.030 0.000 0.938 92 Q CB 0.273 29.008 28.738 -0.005 0.000 1.242 92 Q HN 0.613 nan 8.270 nan 0.000 0.624 93 D N 1.080 121.510 120.400 0.050 0.000 2.316 93 D HA 0.233 4.872 4.640 -0.002 0.000 0.245 93 D C -1.970 174.365 176.300 0.058 0.000 1.171 93 D CA -2.043 52.004 54.000 0.078 0.000 0.856 93 D CB 1.668 42.564 40.800 0.161 0.000 1.090 93 D HN -0.078 nan 8.370 nan 0.000 0.476 94 P HA -0.194 nan 4.420 nan 0.000 0.215 94 P C 1.330 178.630 177.300 0.000 0.000 1.157 94 P CA 0.946 64.039 63.100 -0.012 0.000 0.874 94 P CB 0.156 31.844 31.700 -0.020 0.000 0.790 95 S N -1.879 113.835 115.700 0.022 0.000 2.348 95 S HA -0.189 4.280 4.470 -0.002 0.000 0.221 95 S C 1.832 176.471 174.600 0.064 0.000 1.033 95 S CA 1.057 59.266 58.200 0.016 0.000 1.010 95 S CB -1.109 62.088 63.200 -0.004 0.000 0.891 95 S HN -0.007 nan 8.310 nan 0.000 0.442 96 F N 2.262 122.217 119.950 0.007 0.000 2.186 96 F HA -0.017 4.509 4.527 -0.002 0.000 0.299 96 F C 2.381 178.226 175.800 0.075 0.000 1.090 96 F CA 1.925 59.961 58.000 0.060 0.000 1.307 96 F CB -1.045 38.059 39.000 0.173 0.000 1.019 96 F HN 0.194 nan 8.300 nan 0.000 0.489 97 T N 0.512 115.056 114.554 -0.017 0.000 2.720 97 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 97 T C 2.260 176.913 174.700 -0.080 0.000 1.037 97 T CA 1.455 63.495 62.100 -0.099 0.000 1.144 97 T CB -0.851 67.889 68.868 -0.212 0.000 0.864 97 T HN 0.348 nan 8.240 nan 0.000 0.444 98 A N 0.970 123.742 122.820 -0.081 0.000 1.940 98 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 98 A C 2.276 179.798 177.584 -0.104 0.000 1.176 98 A CA 1.268 53.262 52.037 -0.072 0.000 0.631 98 A CB -0.785 18.179 19.000 -0.060 0.000 0.814 98 A HN 0.521 nan 8.150 nan 0.000 0.446 99 I N -1.219 119.251 120.570 -0.167 0.000 2.142 99 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 99 I C 2.267 178.231 176.117 -0.254 0.000 1.078 99 I CA 1.090 62.270 61.300 -0.200 0.000 1.343 99 I CB -0.220 37.654 38.000 -0.209 0.000 1.046 99 I HN 0.276 nan 8.210 nan 0.000 0.405 100 L N 0.286 121.258 121.223 -0.418 0.000 2.376 100 L HA -0.154 4.185 4.340 -0.002 0.000 0.219 100 L C 1.627 178.385 176.870 -0.186 0.000 1.133 100 L CA 1.691 56.301 54.840 -0.383 0.000 0.816 100 L CB -0.749 40.940 42.059 -0.616 0.000 0.933 100 L HN 0.182 nan 8.230 nan 0.000 0.449 101 D N -1.793 118.574 120.400 -0.055 0.000 2.348 101 D HA -0.015 4.623 4.640 -0.002 0.000 0.216 101 D C 1.756 178.036 176.300 -0.034 0.000 0.970 101 D CA 0.748 54.749 54.000 0.001 0.000 0.889 101 D CB 0.493 41.319 40.800 0.044 0.000 0.912 101 D HN 0.241 nan 8.370 nan 0.000 0.524 102 S N -1.315 114.352 115.700 -0.056 0.000 2.628 102 S HA 0.278 4.747 4.470 -0.002 0.000 0.246 102 S C 0.575 175.157 174.600 -0.030 0.000 1.062 102 S CA -0.242 57.937 58.200 -0.036 0.000 1.028 102 S CB 1.445 64.628 63.200 -0.029 0.000 0.985 102 S HN 0.048 nan 8.310 nan 0.000 0.551 103 M N 1.268 120.835 119.600 -0.055 0.000 2.593 103 M HA 0.481 4.960 4.480 -0.002 0.000 0.290 103 M C -1.828 174.443 176.300 -0.048 0.000 1.244 103 M CA -0.743 54.542 55.300 -0.024 0.000 0.857 103 M CB 1.966 34.557 32.600 -0.014 0.000 1.738 103 M HN -0.144 nan 8.290 nan 0.000 0.461 104 D N 1.488 121.899 120.400 0.017 0.000 2.228 104 D HA 0.681 5.320 4.640 -0.002 0.000 0.247 104 D C -0.952 175.364 176.300 0.027 0.000 0.995 104 D CA -0.152 53.834 54.000 -0.024 0.000 0.903 104 D CB 1.839 42.653 40.800 0.023 0.000 1.205 104 D HN 0.384 nan 8.370 nan 0.000 0.459 105 I N 1.134 121.672 120.570 -0.053 0.000 2.433 105 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 105 I C -0.836 175.322 176.117 0.068 0.000 1.001 105 I CA -0.775 60.587 61.300 0.104 0.000 1.119 105 I CB 1.218 39.199 38.000 -0.032 0.000 1.289 105 I HN 0.067 nan 8.210 nan 0.000 0.438 106 F N 6.703 126.874 119.950 0.367 0.000 2.402 106 F HA 0.485 5.012 4.527 -0.000 0.000 0.355 106 F C -0.387 175.409 175.800 -0.006 0.000 1.123 106 F CA -0.658 57.526 58.000 0.306 0.000 1.021 106 F CB 1.539 40.892 39.000 0.589 0.000 1.160 106 F HN 0.207 nan 8.300 nan 0.000 0.451 107 L N 3.954 125.282 121.223 0.175 0.000 2.319 107 L HA 0.454 4.793 4.340 -0.002 0.000 0.281 107 L C -0.470 176.357 176.870 -0.071 0.000 1.005 107 L CA -0.228 54.648 54.840 0.059 0.000 0.828 107 L CB 1.366 43.643 42.059 0.363 0.000 1.227 107 L HN 0.628 nan 8.230 nan 0.000 0.415 108 E N 4.884 124.920 120.200 -0.272 0.000 2.070 108 E HA 0.238 4.587 4.350 -0.002 0.000 0.261 108 E C 0.504 177.071 176.600 -0.055 0.000 0.926 108 E CA -0.164 56.160 56.400 -0.127 0.000 0.760 108 E CB 0.698 30.335 29.700 -0.104 0.000 1.133 108 E HN 0.807 nan 8.360 nan 0.000 0.420 109 I N 2.903 123.472 120.570 -0.002 0.000 2.353 109 I HA -0.097 4.072 4.170 -0.002 0.000 0.248 109 I C 0.462 176.535 176.117 -0.072 0.000 1.119 109 I CA 0.619 61.898 61.300 -0.036 0.000 1.417 109 I CB 0.404 38.404 38.000 -0.000 0.000 1.078 109 I HN 0.299 nan 8.210 nan 0.000 0.421 110 V N 1.066 120.981 119.914 0.001 0.000 2.266 110 V HA 0.127 4.246 4.120 -0.002 0.000 0.266 110 V C 0.895 177.034 176.094 0.075 0.000 1.036 110 V CA -0.137 62.141 62.300 -0.036 0.000 0.828 110 V CB 0.441 32.266 31.823 0.004 0.000 1.081 110 V HN 0.186 nan 8.190 nan 0.000 0.449 111 T N 1.023 115.617 114.554 0.067 0.000 2.995 111 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 111 T C 0.992 175.777 174.700 0.142 0.000 1.091 111 T CA 1.328 63.509 62.100 0.135 0.000 1.128 111 T CB -0.168 68.802 68.868 0.170 0.000 0.891 111 T HN 0.673 nan 8.240 nan 0.000 0.492 112 N N 1.038 119.823 118.700 0.142 0.000 2.841 112 N HA 0.145 4.884 4.740 -0.002 0.000 0.257 112 N C -2.273 173.377 175.510 0.234 0.000 1.396 112 N CA -1.921 51.240 53.050 0.185 0.000 0.823 112 N CB 1.464 40.076 38.487 0.208 0.000 1.162 112 N HN -0.021 nan 8.380 nan 0.000 0.503 113 P HA -0.075 nan 4.420 nan 0.000 0.218 113 P C 0.351 177.805 177.300 0.256 0.000 1.149 113 P CA 1.067 64.314 63.100 0.245 0.000 0.817 113 P CB 0.449 32.275 31.700 0.209 0.000 0.785 114 D N 0.064 120.595 120.400 0.217 0.000 2.117 114 D HA -0.086 4.553 4.640 -0.002 0.000 0.198 114 D C 2.372 178.816 176.300 0.239 0.000 0.982 114 D CA 1.690 55.804 54.000 0.191 0.000 0.828 114 D CB -1.192 39.700 40.800 0.154 0.000 0.967 114 D HN 0.173 nan 8.370 nan 0.000 0.464 115 G N 0.064 109.056 108.800 0.320 0.000 2.418 115 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 115 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 115 G C 1.463 176.687 174.900 0.541 0.000 1.158 115 G CA 0.225 45.617 45.100 0.487 0.000 0.771 115 G HN 0.180 nan 8.290 nan 0.000 0.545 116 F N 2.474 122.610 119.950 0.310 0.000 2.102 116 F HA 0.081 4.607 4.527 -0.001 0.000 0.298 116 F C 2.801 178.811 175.800 0.349 0.000 1.105 116 F CA 0.970 59.162 58.000 0.320 0.000 1.239 116 F CB -0.519 38.606 39.000 0.209 0.000 0.991 116 F HN 0.229 nan 8.300 nan 0.000 0.474 117 A N -0.395 122.584 122.820 0.265 0.000 1.908 117 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 117 A C 2.197 179.873 177.584 0.154 0.000 1.181 117 A CA 1.688 53.796 52.037 0.118 0.000 0.627 117 A CB -1.635 17.425 19.000 0.102 0.000 0.818 117 A HN 0.449 nan 8.150 nan 0.000 0.445 118 F N 1.657 121.629 119.950 0.036 0.000 2.171 118 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 118 F C 2.781 178.600 175.800 0.032 0.000 1.090 118 F CA 2.161 60.133 58.000 -0.045 0.000 1.293 118 F CB -0.362 38.488 39.000 -0.250 0.000 1.013 118 F HN 0.376 nan 8.300 nan 0.000 0.486 119 T N -3.543 111.165 114.554 0.257 0.000 2.962 119 T HA -0.179 4.170 4.350 -0.002 0.000 0.270 119 T C 1.850 176.539 174.700 -0.019 0.000 1.088 119 T CA 1.541 63.733 62.100 0.154 0.000 1.127 119 T CB -0.586 68.484 68.868 0.337 0.000 0.883 119 T HN 0.401 nan 8.240 nan 0.000 0.493 120 H N 0.351 119.438 119.070 0.027 0.000 2.486 120 H HA 0.304 4.859 4.556 -0.002 0.000 0.287 120 H C 2.172 177.445 175.328 -0.092 0.000 1.010 120 H CA 1.189 57.225 56.048 -0.021 0.000 1.324 120 H CB 0.382 30.038 29.762 -0.178 0.000 1.446 120 H HN 0.428 nan 8.280 nan 0.000 0.537 121 S N -0.089 115.574 115.700 -0.062 0.000 2.483 121 S HA 0.038 4.507 4.470 -0.002 0.000 0.221 121 S C 1.663 176.082 174.600 -0.303 0.000 1.030 121 S CA 0.394 58.501 58.200 -0.155 0.000 0.925 121 S CB 0.683 63.802 63.200 -0.136 0.000 0.795 121 S HN 0.332 nan 8.310 nan 0.000 0.511 122 Q N -0.020 119.458 119.800 -0.537 0.000 2.519 122 Q HA 0.317 4.656 4.340 -0.002 0.000 0.248 122 Q C -0.331 175.380 176.000 -0.482 0.000 0.804 122 Q CA 0.376 55.756 55.803 -0.705 0.000 0.979 122 Q CB 0.306 28.090 28.738 -1.590 0.000 1.282 122 Q HN 0.335 nan 8.270 nan 0.000 0.558 123 N N 0.607 119.065 118.700 -0.404 0.000 2.699 123 N HA 0.119 4.858 4.740 -0.002 0.000 0.271 123 N C 0.010 175.534 175.510 0.024 0.000 1.216 123 N CA 0.063 53.073 53.050 -0.065 0.000 0.844 123 N CB 1.376 39.989 38.487 0.210 0.000 1.462 123 N HN -0.134 nan 8.380 nan 0.000 0.555 124 R N 3.167 123.611 120.500 -0.093 0.000 2.159 124 R HA 0.101 4.440 4.340 -0.002 0.000 0.237 124 R C 0.669 176.849 176.300 -0.200 0.000 1.131 124 R CA 1.604 57.564 56.100 -0.233 0.000 0.982 124 R CB -0.269 29.820 30.300 -0.351 0.000 0.868 124 R HN 0.693 nan 8.270 nan 0.000 0.453 125 L N -0.214 120.970 121.223 -0.065 0.000 2.653 125 L HA 0.165 4.504 4.340 -0.002 0.000 0.231 125 L C 0.403 177.263 176.870 -0.018 0.000 1.153 125 L CA -0.687 54.098 54.840 -0.092 0.000 0.933 125 L CB -0.182 41.828 42.059 -0.081 0.000 1.175 125 L HN 0.226 nan 8.230 nan 0.000 0.473 126 W N 2.168 123.471 121.300 0.005 0.000 2.264 126 W HA -0.022 4.637 4.660 -0.002 0.000 0.331 126 W C 1.081 177.615 176.519 0.025 0.000 1.364 126 W CA 0.420 57.813 57.345 0.080 0.000 1.253 126 W CB 0.732 30.372 29.460 0.299 0.000 1.215 126 W HN 0.214 nan 8.180 nan 0.000 0.561 127 R N 3.480 123.563 120.500 -0.695 0.000 2.194 127 R HA 0.086 4.425 4.340 -0.002 0.000 0.194 127 R C 0.549 176.705 176.300 -0.239 0.000 0.985 127 R CA 0.257 56.122 56.100 -0.392 0.000 1.104 127 R CB 0.215 30.219 30.300 -0.493 0.000 1.092 127 R HN 0.315 nan 8.270 nan 0.000 0.555 128 K N 0.869 120.919 120.400 -0.584 0.000 2.318 128 K HA 0.119 4.438 4.320 -0.002 0.000 0.243 128 K C 0.343 177.109 176.600 0.277 0.000 1.047 128 K CA 0.155 56.371 56.287 -0.117 0.000 0.937 128 K CB 0.732 33.099 32.500 -0.221 0.000 1.225 128 K HN 0.145 nan 8.250 nan 0.000 0.506 129 T N -0.949 113.745 114.554 0.233 0.000 2.715 129 T HA 0.138 4.487 4.350 -0.002 0.000 0.320 129 T C 0.824 175.683 174.700 0.266 0.000 1.046 129 T CA -0.342 61.894 62.100 0.227 0.000 0.983 129 T CB 0.436 69.359 68.868 0.091 0.000 1.183 129 T HN 0.362 nan 8.240 nan 0.000 0.522 130 R N 0.413 120.951 120.500 0.063 0.000 2.613 130 R HA 0.249 4.588 4.340 -0.002 0.000 0.361 130 R C 0.552 176.646 176.300 -0.342 0.000 1.072 130 R CA -0.203 55.829 56.100 -0.113 0.000 1.089 130 R CB -0.246 29.955 30.300 -0.165 0.000 1.343 130 R HN 0.854 nan 8.270 nan 0.000 0.571 131 S N 0.235 115.623 115.700 -0.520 0.000 2.572 131 S HA 0.217 4.686 4.470 -0.002 0.000 0.279 131 S C 0.723 174.953 174.600 -0.616 0.000 1.341 131 S CA -0.710 56.781 58.200 -1.183 0.000 1.043 131 S CB 1.457 64.214 63.200 -0.738 0.000 0.887 131 S HN 0.081 nan 8.310 nan 0.000 0.516 132 V N 0.179 119.754 119.914 -0.564 0.000 2.370 132 V HA 0.515 4.634 4.120 -0.002 0.000 0.279 132 V C 0.089 176.148 176.094 -0.060 0.000 1.029 132 V CA -0.808 61.394 62.300 -0.164 0.000 0.870 132 V CB 0.390 32.191 31.823 -0.037 0.000 0.984 132 V HN 0.879 nan 8.190 nan 0.000 0.451 133 T N 4.112 118.649 114.554 -0.028 0.000 2.738 133 T HA 0.148 4.497 4.350 -0.002 0.000 0.293 133 T C 1.525 176.236 174.700 0.019 0.000 0.913 133 T CA 0.498 62.608 62.100 0.017 0.000 1.103 133 T CB 0.928 69.801 68.868 0.008 0.000 0.880 133 T HN 1.135 nan 8.240 nan 0.000 0.526 134 S N 2.649 118.374 115.700 0.043 0.000 2.383 134 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 134 S C 1.665 176.282 174.600 0.028 0.000 1.030 134 S CA 1.043 59.269 58.200 0.043 0.000 1.002 134 S CB -0.420 62.816 63.200 0.059 0.000 0.829 134 S HN 0.674 nan 8.310 nan 0.000 0.467 135 S N 0.387 116.103 115.700 0.026 0.000 2.582 135 S HA 0.598 5.067 4.470 -0.002 0.000 0.249 135 S C -0.002 174.594 174.600 -0.007 0.000 1.072 135 S CA -0.422 57.786 58.200 0.014 0.000 1.115 135 S CB -0.214 62.999 63.200 0.023 0.000 0.790 135 S HN 0.419 nan 8.310 nan 0.000 0.459 136 S N 0.362 116.054 115.700 -0.014 0.000 2.537 136 S HA 0.488 4.957 4.470 -0.002 0.000 0.271 136 S C 0.072 174.656 174.600 -0.028 0.000 1.148 136 S CA -0.706 57.473 58.200 -0.036 0.000 0.868 136 S CB 0.858 64.015 63.200 -0.071 0.000 1.115 136 S HN 0.204 nan 8.310 nan 0.000 0.461 137 L N 1.739 122.943 121.223 -0.031 0.000 2.558 137 L HA 0.234 4.573 4.340 -0.002 0.000 0.225 137 L C 0.389 177.248 176.870 -0.019 0.000 1.128 137 L CA 0.569 55.398 54.840 -0.019 0.000 0.868 137 L CB -0.969 41.081 42.059 -0.014 0.000 1.006 137 L HN 0.619 nan 8.230 nan 0.000 0.454 138 c N -0.136 118.441 118.600 -0.039 0.000 2.364 138 c HA 0.608 5.177 4.570 -0.002 0.000 0.356 138 c C 0.680 174.764 174.090 -0.011 0.000 1.201 138 c CA -0.916 55.397 56.329 -0.027 0.000 2.227 138 c CB 1.963 44.417 42.510 -0.094 0.000 2.387 138 c HN -0.035 nan 8.230 nan 0.000 0.546 139 V N 2.012 121.963 119.914 0.062 0.000 2.555 139 V HA 0.902 5.021 4.120 -0.002 0.000 0.302 139 V C 0.434 176.655 176.094 0.211 0.000 1.038 139 V CA 0.681 63.019 62.300 0.065 0.000 0.887 139 V CB 0.987 32.781 31.823 -0.047 0.000 0.991 139 V HN 1.525 nan 8.190 nan 0.000 0.434 140 G N 3.177 112.050 108.800 0.122 0.000 2.692 140 G HA2 0.081 4.040 3.960 -0.002 0.000 0.686 140 G HA3 0.081 4.040 3.960 -0.002 0.000 0.686 140 G C -1.239 173.771 174.900 0.184 0.000 1.243 140 G CA -0.399 44.808 45.100 0.178 0.000 0.782 140 G HN 0.923 nan 8.290 nan 0.000 0.625 141 V N 1.445 121.428 119.914 0.116 0.000 2.769 141 V HA 0.560 4.678 4.120 -0.002 0.000 0.312 141 V C -0.052 176.074 176.094 0.053 0.000 1.061 141 V CA -0.521 61.821 62.300 0.070 0.000 0.931 141 V CB 1.963 33.746 31.823 -0.067 0.000 1.010 141 V HN 0.965 nan 8.190 nan 0.000 0.433 142 D N 2.924 123.354 120.400 0.050 0.000 2.348 142 D HA 0.216 4.855 4.640 -0.002 0.000 0.259 142 D C 0.954 177.363 176.300 0.183 0.000 1.296 142 D CA 0.319 54.398 54.000 0.132 0.000 0.931 142 D CB 1.606 42.476 40.800 0.116 0.000 1.067 142 D HN 0.661 nan 8.370 nan 0.000 0.503 143 A N 4.380 127.324 122.820 0.205 0.000 2.172 143 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 143 A C 1.710 179.489 177.584 0.326 0.000 1.154 143 A CA 0.553 52.686 52.037 0.160 0.000 0.701 143 A CB -0.191 18.882 19.000 0.121 0.000 0.789 143 A HN 0.516 nan 8.150 nan 0.000 0.465 144 N N -0.359 118.570 118.700 0.381 0.000 2.295 144 N HA 0.119 4.858 4.740 -0.002 0.000 0.221 144 N C 0.760 176.529 175.510 0.432 0.000 1.129 144 N CA 0.123 53.456 53.050 0.471 0.000 0.836 144 N CB -0.110 38.554 38.487 0.295 0.000 1.040 144 N HN 0.429 nan 8.380 nan 0.000 0.494 145 R N -1.142 119.586 120.500 0.380 0.000 2.572 145 R HA 0.253 4.592 4.340 -0.002 0.000 0.370 145 R C 0.661 177.150 176.300 0.315 0.000 1.005 145 R CA -0.074 56.203 56.100 0.294 0.000 1.146 145 R CB 0.209 30.618 30.300 0.180 0.000 1.390 145 R HN 0.156 nan 8.270 nan 0.000 0.553 146 N N -0.054 118.840 118.700 0.324 0.000 2.236 146 N HA 0.015 4.754 4.740 -0.002 0.000 0.196 146 N C -0.508 175.047 175.510 0.075 0.000 1.114 146 N CA -0.089 53.074 53.050 0.188 0.000 0.859 146 N CB 0.443 38.882 38.487 -0.079 0.000 0.982 146 N HN 0.027 nan 8.380 nan 0.000 0.493 147 W N 1.173 122.516 121.300 0.073 0.000 2.161 147 W HA 0.166 4.824 4.660 -0.003 0.000 0.344 147 W C 0.663 177.209 176.519 0.045 0.000 1.262 147 W CA -0.457 56.862 57.345 -0.042 0.000 1.270 147 W CB 0.260 29.709 29.460 -0.018 0.000 1.126 147 W HN -0.053 nan 8.180 nan 0.000 0.598 148 D N 1.670 122.205 120.400 0.225 0.000 2.688 148 D HA 0.370 5.009 4.640 -0.002 0.000 0.228 148 D C -0.882 175.584 176.300 0.276 0.000 1.116 148 D CA 0.150 54.275 54.000 0.208 0.000 1.023 148 D CB -0.616 40.279 40.800 0.159 0.000 1.100 148 D HN 0.344 nan 8.370 nan 0.000 0.487 149 A N 0.664 123.578 122.820 0.157 0.000 2.679 149 A HA 0.581 4.900 4.320 -0.002 0.000 0.288 149 A C 0.933 178.167 177.584 -0.584 0.000 1.160 149 A CA -0.296 51.655 52.037 -0.143 0.000 0.763 149 A CB 0.637 19.701 19.000 0.106 0.000 1.270 149 A HN 0.401 nan 8.150 nan 0.000 0.417 150 G N 1.103 109.380 108.800 -0.871 0.000 2.225 150 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.267 150 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.267 150 G C 0.137 174.894 174.900 -0.237 0.000 1.024 150 G CA 0.474 45.143 45.100 -0.718 0.000 0.784 150 G HN 1.802 nan 8.290 nan 0.000 0.507 151 F N 0.797 120.616 119.950 -0.219 0.000 2.623 151 F HA 0.368 4.894 4.527 -0.001 0.000 0.383 151 F C 1.557 177.229 175.800 -0.214 0.000 1.077 151 F CA 1.422 59.325 58.000 -0.162 0.000 1.268 151 F CB 0.439 39.360 39.000 -0.132 0.000 1.053 151 F HN 1.128 nan 8.300 nan 0.000 0.571 152 G N 2.423 110.394 108.800 -1.382 0.000 2.184 152 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.264 152 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.264 152 G C 0.360 175.010 174.900 -0.417 0.000 0.975 152 G CA 0.410 44.784 45.100 -1.211 0.000 0.642 152 G HN 0.765 nan 8.290 nan 0.000 0.536 153 K N -0.112 120.137 120.400 -0.251 0.000 2.117 153 K HA 0.785 5.104 4.320 -0.002 0.000 0.240 153 K C 1.163 177.742 176.600 -0.034 0.000 1.031 153 K CA -0.071 56.165 56.287 -0.085 0.000 0.909 153 K CB 0.608 33.097 32.500 -0.018 0.000 1.097 153 K HN 1.694 nan 8.250 nan 0.000 0.492 154 A N -0.272 122.550 122.820 0.003 0.000 2.587 154 A HA 0.400 4.719 4.320 -0.002 0.000 0.233 154 A C 1.352 178.949 177.584 0.021 0.000 1.049 154 A CA 0.935 52.978 52.037 0.011 0.000 0.754 154 A CB -1.178 17.831 19.000 0.016 0.000 0.977 154 A HN 1.766 nan 8.150 nan 0.000 0.509 155 G N -0.258 108.541 108.800 -0.002 0.000 2.138 155 G HA2 0.362 4.321 3.960 -0.002 0.000 0.193 155 G HA3 0.362 4.321 3.960 -0.002 0.000 0.193 155 G C 0.148 175.035 174.900 -0.021 0.000 0.998 155 G CA 0.514 45.606 45.100 -0.013 0.000 0.668 155 G HN 2.510 nan 8.290 nan 0.000 0.516 156 A N -1.223 121.591 122.820 -0.011 0.000 2.602 156 A HA 0.940 5.259 4.320 -0.002 0.000 0.290 156 A C -0.262 177.314 177.584 -0.014 0.000 1.114 156 A CA 0.488 52.526 52.037 0.001 0.000 0.683 156 A CB 1.255 20.294 19.000 0.064 0.000 1.281 156 A HN 1.664 nan 8.150 nan 0.000 0.416 157 S N -0.501 115.141 115.700 -0.096 0.000 2.509 157 S HA 0.516 4.985 4.470 -0.002 0.000 0.297 157 S C 1.007 175.392 174.600 -0.358 0.000 1.118 157 S CA 0.233 58.350 58.200 -0.137 0.000 1.074 157 S CB 1.118 64.264 63.200 -0.089 0.000 1.038 157 S HN 1.676 nan 8.310 nan 0.000 0.498 158 S N 2.573 118.150 115.700 -0.206 0.000 2.575 158 S HA 0.173 4.642 4.470 -0.002 0.000 0.215 158 S C 0.346 174.920 174.600 -0.044 0.000 0.966 158 S CA -0.352 57.761 58.200 -0.146 0.000 0.911 158 S CB -0.087 63.158 63.200 0.074 0.000 0.780 158 S HN 0.466 nan 8.310 nan 0.000 0.514 159 S N 4.286 119.916 115.700 -0.116 0.000 2.448 159 S HA 0.292 4.761 4.470 -0.002 0.000 0.279 159 S C -1.752 172.538 174.600 -0.516 0.000 1.195 159 S CA -1.037 57.029 58.200 -0.224 0.000 1.051 159 S CB 1.180 64.290 63.200 -0.149 0.000 0.948 159 S HN 0.237 nan 8.310 nan 0.000 0.493 160 P HA -0.046 nan 4.420 nan 0.000 0.219 160 P C 0.823 177.739 177.300 -0.640 0.000 1.146 160 P CA 0.838 63.118 63.100 -1.366 0.000 0.808 160 P CB 0.085 31.305 31.700 -0.799 0.000 0.779 161 c N -1.583 116.810 118.600 -0.345 0.000 2.562 161 c HA 0.160 4.729 4.570 -0.002 0.000 0.266 161 c C 1.555 175.554 174.090 -0.151 0.000 1.382 161 c CA 0.050 56.270 56.329 -0.182 0.000 1.742 161 c CB -1.664 40.774 42.510 -0.120 0.000 1.812 161 c HN 0.218 nan 8.230 nan 0.000 0.559 162 S N 0.658 116.262 115.700 -0.160 0.000 2.572 162 S HA 0.023 4.491 4.470 -0.002 0.000 0.279 162 S C 1.281 175.816 174.600 -0.109 0.000 1.341 162 S CA -0.037 58.097 58.200 -0.111 0.000 1.043 162 S CB 0.451 63.600 63.200 -0.085 0.000 0.887 162 S HN 0.499 nan 8.310 nan 0.000 0.516 163 E N 1.751 121.866 120.200 -0.141 0.000 2.209 163 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 163 E C 1.265 177.783 176.600 -0.138 0.000 0.993 163 E CA 1.615 57.901 56.400 -0.189 0.000 0.819 163 E CB -0.156 29.432 29.700 -0.187 0.000 0.745 163 E HN 0.854 nan 8.360 nan 0.000 0.477 164 T N -2.396 112.108 114.554 -0.084 0.000 3.266 164 T HA 0.038 4.387 4.350 -0.002 0.000 0.278 164 T C 0.061 174.752 174.700 -0.015 0.000 1.010 164 T CA -0.643 61.424 62.100 -0.054 0.000 0.909 164 T CB -0.502 68.311 68.868 -0.091 0.000 1.122 164 T HN -0.037 nan 8.240 nan 0.000 0.536 165 Y N 4.396 124.604 120.300 -0.153 0.000 2.632 165 Y HA 0.178 4.727 4.550 -0.001 0.000 0.329 165 Y C 1.313 177.139 175.900 -0.123 0.000 1.174 165 Y CA -0.896 57.076 58.100 -0.213 0.000 1.469 165 Y CB 0.442 38.800 38.460 -0.169 0.000 1.242 165 Y HN 0.486 nan 8.280 nan 0.000 0.540 166 H N 3.537 122.363 119.070 -0.406 0.000 2.547 166 H HA 0.392 4.948 4.556 -0.001 0.000 0.272 166 H C 1.085 176.127 175.328 -0.477 0.000 0.989 166 H CA -0.273 55.547 56.048 -0.380 0.000 1.214 166 H CB -0.495 29.001 29.762 -0.443 0.000 1.389 166 H HN 0.894 nan 8.280 nan 0.000 0.577 167 G N -0.598 107.502 108.800 -1.165 0.000 2.757 167 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.638 167 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.638 167 G C 0.584 175.452 174.900 -0.053 0.000 1.344 167 G CA -0.069 44.590 45.100 -0.735 0.000 0.855 167 G HN 0.262 nan 8.290 nan 0.000 0.537 168 K N -0.798 119.592 120.400 -0.017 0.000 2.167 168 K HA 0.272 4.591 4.320 -0.002 0.000 0.203 168 K C 0.754 177.520 176.600 0.277 0.000 1.052 168 K CA 2.418 58.825 56.287 0.200 0.000 0.956 168 K CB -0.529 32.108 32.500 0.227 0.000 0.735 168 K HN 1.381 nan 8.250 nan 0.000 0.451 169 Y N -3.676 116.585 120.300 -0.066 0.000 2.624 169 Y HA 0.696 5.245 4.550 -0.002 0.000 0.334 169 Y C -0.571 174.664 175.900 -1.109 0.000 1.155 169 Y CA -2.108 55.680 58.100 -0.521 0.000 1.046 169 Y CB 0.581 38.871 38.460 -0.284 0.000 1.316 169 Y HN -0.079 nan 8.280 nan 0.000 0.457 170 A N 1.719 123.592 122.820 -1.579 0.000 2.540 170 A HA 0.251 4.570 4.320 -0.002 0.000 0.239 170 A C 0.470 177.756 177.584 -0.496 0.000 1.061 170 A CA 0.598 51.961 52.037 -1.125 0.000 0.758 170 A CB -1.094 17.485 19.000 -0.701 0.000 0.991 170 A HN 1.104 nan 8.150 nan 0.000 0.502 171 N N 0.177 118.597 118.700 -0.465 0.000 2.753 171 N HA -0.273 4.466 4.740 -0.002 0.000 0.251 171 N C 1.124 176.427 175.510 -0.345 0.000 1.097 171 N CA 0.790 53.600 53.050 -0.401 0.000 0.786 171 N CB -1.372 36.938 38.487 -0.295 0.000 1.137 171 N HN 0.962 nan 8.380 nan 0.000 0.566 172 S N -0.623 114.731 115.700 -0.576 0.000 2.399 172 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 172 S C 0.641 175.037 174.600 -0.339 0.000 1.022 172 S CA 0.821 58.578 58.200 -0.739 0.000 0.983 172 S CB 0.187 62.635 63.200 -1.254 0.000 0.803 172 S HN 0.210 nan 8.310 nan 0.000 0.480 173 E N 1.521 121.539 120.200 -0.303 0.000 2.194 173 E HA 0.232 4.581 4.350 -0.002 0.000 0.284 173 E C 0.885 177.387 176.600 -0.164 0.000 1.035 173 E CA -0.187 56.102 56.400 -0.184 0.000 0.836 173 E CB 1.591 31.189 29.700 -0.171 0.000 1.070 173 E HN 0.110 nan 8.360 nan 0.000 0.401 174 V N 3.770 123.646 119.914 -0.064 0.000 2.594 174 V HA -0.289 3.830 4.120 -0.002 0.000 0.253 174 V C 1.321 177.369 176.094 -0.078 0.000 1.069 174 V CA 2.003 64.269 62.300 -0.055 0.000 1.082 174 V CB -0.023 31.805 31.823 0.008 0.000 0.680 174 V HN 0.532 nan 8.190 nan 0.000 0.469 175 E N -0.263 119.903 120.200 -0.057 0.000 2.153 175 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 175 E C 2.033 178.550 176.600 -0.137 0.000 0.988 175 E CA 1.563 57.940 56.400 -0.038 0.000 0.811 175 E CB -0.269 29.447 29.700 0.026 0.000 0.746 175 E HN 0.562 nan 8.360 nan 0.000 0.466 176 V N 0.440 120.165 119.914 -0.315 0.000 2.331 176 V HA -0.130 3.989 4.120 -0.002 0.000 0.242 176 V C 2.109 177.784 176.094 -0.698 0.000 1.034 176 V CA 1.305 63.174 62.300 -0.720 0.000 1.027 176 V CB -0.323 30.895 31.823 -1.009 0.000 0.667 176 V HN 0.094 nan 8.190 nan 0.000 0.457 177 K N 1.075 121.191 120.400 -0.474 0.000 2.103 177 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 177 K C 2.257 178.721 176.600 -0.227 0.000 1.048 177 K CA 1.850 57.928 56.287 -0.350 0.000 0.930 177 K CB -0.724 31.646 32.500 -0.217 0.000 0.716 177 K HN 0.404 nan 8.250 nan 0.000 0.444 178 S N 0.339 115.946 115.700 -0.155 0.000 2.370 178 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 178 S C 1.877 176.453 174.600 -0.040 0.000 1.033 178 S CA 1.567 59.734 58.200 -0.053 0.000 1.011 178 S CB -0.325 62.865 63.200 -0.016 0.000 0.852 178 S HN 0.302 nan 8.310 nan 0.000 0.457 179 I N 0.719 121.209 120.570 -0.133 0.000 2.233 179 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 179 I C 2.204 178.200 176.117 -0.202 0.000 1.093 179 I CA 0.671 61.858 61.300 -0.188 0.000 1.380 179 I CB -0.512 37.416 38.000 -0.120 0.000 1.067 179 I HN 0.121 nan 8.210 nan 0.000 0.413 180 V N 1.188 120.890 119.914 -0.354 0.000 2.252 180 V HA -0.344 3.775 4.120 -0.002 0.000 0.249 180 V C 2.134 178.219 176.094 -0.015 0.000 1.056 180 V CA 2.229 64.302 62.300 -0.379 0.000 1.022 180 V CB -0.681 30.784 31.823 -0.597 0.000 0.641 180 V HN 0.423 nan 8.190 nan 0.000 0.445 181 D N -0.836 119.552 120.400 -0.019 0.000 2.117 181 D HA -0.178 4.460 4.640 -0.002 0.000 0.197 181 D C 1.890 178.262 176.300 0.121 0.000 0.987 181 D CA 1.358 55.395 54.000 0.061 0.000 0.829 181 D CB -0.372 40.459 40.800 0.053 0.000 0.961 181 D HN 0.461 nan 8.370 nan 0.000 0.460 182 F N 1.355 121.304 119.950 -0.002 0.000 2.102 182 F HA -0.194 4.333 4.527 0.001 0.000 0.298 182 F C 2.230 178.084 175.800 0.090 0.000 1.105 182 F CA 1.003 59.030 58.000 0.045 0.000 1.239 182 F CB -0.191 38.824 39.000 0.024 0.000 0.991 182 F HN -0.222 nan 8.300 nan 0.000 0.474 183 V N 0.671 120.637 119.914 0.087 0.000 2.358 183 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 183 V C 2.386 178.598 176.094 0.196 0.000 1.047 183 V CA 1.972 64.293 62.300 0.034 0.000 1.035 183 V CB -0.605 31.201 31.823 -0.028 0.000 0.658 183 V HN 0.258 nan 8.190 nan 0.000 0.452 184 K N -0.246 120.274 120.400 0.200 0.000 2.025 184 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 184 K C 1.931 178.588 176.600 0.095 0.000 1.049 184 K CA 1.623 58.009 56.287 0.164 0.000 0.933 184 K CB -0.386 32.222 32.500 0.180 0.000 0.714 184 K HN 0.432 nan 8.250 nan 0.000 0.438 185 D N 0.049 120.476 120.400 0.044 0.000 2.123 185 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 185 D C 1.887 178.164 176.300 -0.039 0.000 0.992 185 D CA 1.086 55.078 54.000 -0.013 0.000 0.833 185 D CB -0.350 40.420 40.800 -0.049 0.000 0.954 185 D HN 0.288 nan 8.370 nan 0.000 0.455 186 H N 0.244 119.209 119.070 -0.175 0.000 2.293 186 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 186 H C 1.548 176.844 175.328 -0.054 0.000 1.082 186 H CA 2.359 58.298 56.048 -0.181 0.000 1.308 186 H CB -0.106 29.541 29.762 -0.192 0.000 1.375 186 H HN 0.276 nan 8.280 nan 0.000 0.495 187 G N 0.611 109.571 108.800 0.268 0.000 2.184 187 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.264 187 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.264 187 G C 0.702 175.725 174.900 0.206 0.000 0.975 187 G CA 0.745 45.949 45.100 0.174 0.000 0.642 187 G HN 0.560 nan 8.290 nan 0.000 0.536 188 N N -0.498 118.437 118.700 0.391 0.000 2.365 188 N HA 0.356 5.094 4.740 -0.002 0.000 0.257 188 N C -0.231 175.382 175.510 0.172 0.000 1.287 188 N CA -0.614 52.582 53.050 0.243 0.000 0.882 188 N CB 0.044 38.607 38.487 0.127 0.000 1.250 188 N HN 0.181 nan 8.380 nan 0.000 0.507 189 F N 0.918 120.989 119.950 0.201 0.000 2.495 189 F HA 0.218 4.742 4.527 -0.003 0.000 0.365 189 F C 1.720 177.647 175.800 0.210 0.000 1.090 189 F CA 0.142 58.242 58.000 0.167 0.000 1.235 189 F CB 1.143 40.247 39.000 0.173 0.000 1.119 189 F HN -0.144 nan 8.300 nan 0.000 0.562 190 K N 2.155 122.800 120.400 0.409 0.000 2.399 190 K HA 0.408 4.727 4.320 -0.002 0.000 0.196 190 K C 0.057 176.962 176.600 0.509 0.000 1.103 190 K CA 0.281 56.796 56.287 0.380 0.000 0.986 190 K CB 0.691 33.376 32.500 0.308 0.000 0.952 190 K HN 0.507 nan 8.250 nan 0.000 0.541 191 A N 0.865 124.024 122.820 0.564 0.000 2.454 191 A HA 0.741 5.060 4.320 -0.002 0.000 0.302 191 A C -1.771 176.243 177.584 0.718 0.000 1.079 191 A CA -0.549 51.862 52.037 0.624 0.000 0.731 191 A CB 1.280 20.600 19.000 0.533 0.000 1.299 191 A HN 0.105 nan 8.150 nan 0.000 0.413 192 F N 2.059 122.319 119.950 0.517 0.000 2.831 192 F HA 0.596 5.122 4.527 -0.002 0.000 0.346 192 F C -1.723 174.402 175.800 0.541 0.000 1.224 192 F CA -0.614 57.711 58.000 0.540 0.000 1.048 192 F CB 1.181 40.396 39.000 0.359 0.000 1.339 192 F HN 0.442 nan 8.300 nan 0.000 0.514 193 L N 5.169 126.678 121.223 0.476 0.000 2.325 193 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 193 L C -0.309 176.794 176.870 0.388 0.000 1.004 193 L CA -0.683 54.474 54.840 0.528 0.000 0.823 193 L CB 1.912 44.281 42.059 0.517 0.000 1.236 193 L HN 0.442 nan 8.230 nan 0.000 0.415 194 S N 4.319 120.325 115.700 0.512 0.000 2.437 194 S HA 0.617 5.086 4.470 -0.002 0.000 0.305 194 S C -0.285 174.629 174.600 0.522 0.000 1.109 194 S CA -0.529 57.952 58.200 0.467 0.000 1.099 194 S CB 1.289 64.816 63.200 0.545 0.000 1.004 194 S HN 0.276 nan 8.310 nan 0.000 0.475 195 I N 4.413 125.177 120.570 0.324 0.000 2.362 195 I HA 0.450 4.619 4.170 -0.002 0.000 0.289 195 I C 0.343 176.532 176.117 0.120 0.000 0.994 195 I CA -0.287 61.181 61.300 0.279 0.000 1.158 195 I CB 0.652 38.707 38.000 0.093 0.000 1.315 195 I HN 0.618 nan 8.210 nan 0.000 0.451 196 H N 3.135 122.369 119.070 0.272 0.000 2.908 196 H HA 0.675 5.230 4.556 -0.002 0.000 0.350 196 H C -0.478 175.025 175.328 0.291 0.000 1.217 196 H CA -0.552 55.667 56.048 0.285 0.000 1.168 196 H CB 2.699 32.638 29.762 0.293 0.000 1.891 196 H HN 0.631 nan 8.280 nan 0.000 0.566 197 S N 0.136 116.114 115.700 0.463 0.000 2.618 197 S HA 0.591 5.060 4.470 -0.002 0.000 0.277 197 S C -1.395 173.404 174.600 0.332 0.000 1.138 197 S CA -0.844 57.582 58.200 0.376 0.000 0.844 197 S CB 2.048 65.473 63.200 0.374 0.000 1.127 197 S HN 0.623 nan 8.310 nan 0.000 0.474 198 Y N -1.564 118.742 120.300 0.010 0.000 2.633 198 Y HA 0.917 5.466 4.550 -0.001 0.000 0.339 198 Y C 0.553 176.406 175.900 -0.079 0.000 1.045 198 Y CA -0.878 57.187 58.100 -0.058 0.000 1.098 198 Y CB 1.588 39.927 38.460 -0.202 0.000 1.296 198 Y HN 0.703 nan 8.280 nan 0.000 0.494 199 S N -1.184 114.511 115.700 -0.009 0.000 4.058 199 S HA -0.096 4.373 4.470 -0.002 0.000 0.080 199 S C -0.604 173.881 174.600 -0.191 0.000 0.810 199 S CA 0.070 58.212 58.200 -0.096 0.000 1.288 199 S CB -0.697 62.364 63.200 -0.231 0.000 0.718 199 S HN 0.797 nan 8.310 nan 0.000 0.739 200 Q N 0.594 120.186 119.800 -0.346 0.000 2.456 200 Q HA -0.149 4.190 4.340 -0.002 0.000 0.325 200 Q C -1.115 174.354 176.000 -0.885 0.000 1.453 200 Q CA 0.827 56.028 55.803 -1.004 0.000 0.848 200 Q CB -1.451 26.873 28.738 -0.691 0.000 1.123 200 Q HN 0.602 nan 8.270 nan 0.000 0.374 201 L N 0.709 121.641 121.223 -0.485 0.000 2.401 201 L HA 0.743 5.082 4.340 -0.002 0.000 0.266 201 L C -0.791 176.195 176.870 0.193 0.000 0.991 201 L CA -1.220 53.577 54.840 -0.072 0.000 0.818 201 L CB 1.572 43.568 42.059 -0.105 0.000 1.321 201 L HN 0.145 nan 8.230 nan 0.000 0.413 202 L N 3.776 125.118 121.223 0.198 0.000 2.343 202 L HA 0.648 4.987 4.340 -0.002 0.000 0.278 202 L C -1.278 175.622 176.870 0.050 0.000 0.996 202 L CA -0.043 54.786 54.840 -0.019 0.000 0.831 202 L CB 1.340 43.277 42.059 -0.203 0.000 1.232 202 L HN 0.424 nan 8.230 nan 0.000 0.413 203 L N 5.699 126.945 121.223 0.038 0.000 2.362 203 L HA 0.603 4.942 4.340 -0.002 0.000 0.271 203 L C -0.923 175.983 176.870 0.059 0.000 1.002 203 L CA -0.886 53.928 54.840 -0.042 0.000 0.818 203 L CB 1.741 43.736 42.059 -0.106 0.000 1.298 203 L HN 0.622 nan 8.230 nan 0.000 0.420 204 Y N 0.862 121.142 120.300 -0.033 0.000 2.650 204 Y HA 0.815 5.364 4.550 -0.002 0.000 0.331 204 Y C -2.788 172.919 175.900 -0.322 0.000 1.082 204 Y CA -3.692 54.241 58.100 -0.279 0.000 1.171 204 Y CB -0.147 38.061 38.460 -0.420 0.000 1.326 204 Y HN 0.275 nan 8.280 nan 0.000 0.513 205 P HA 0.140 nan 4.420 nan 0.000 0.272 205 P C -1.444 175.570 177.300 -0.477 0.000 1.230 205 P CA 0.208 63.025 63.100 -0.471 0.000 0.788 205 P CB 0.378 31.537 31.700 -0.901 0.000 0.949 206 Y N -1.001 119.182 120.300 -0.195 0.000 2.567 206 Y HA 0.526 5.074 4.550 -0.003 0.000 0.333 206 Y C 1.800 177.616 175.900 -0.140 0.000 1.106 206 Y CA -0.068 57.922 58.100 -0.183 0.000 1.157 206 Y CB 0.821 39.078 38.460 -0.337 0.000 1.277 206 Y HN 0.409 nan 8.280 nan 0.000 0.490 207 G N -0.416 108.481 108.800 0.162 0.000 2.545 207 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.212 207 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.212 207 G C 1.082 176.067 174.900 0.142 0.000 1.144 207 G CA 0.461 45.638 45.100 0.128 0.000 0.813 207 G HN 0.778 nan 8.290 nan 0.000 0.531 208 Y N 0.258 120.608 120.300 0.083 0.000 2.519 208 Y HA 0.421 4.970 4.550 -0.002 0.000 0.287 208 Y C 0.731 176.620 175.900 -0.018 0.000 1.128 208 Y CA 0.480 58.591 58.100 0.019 0.000 1.282 208 Y CB -0.139 38.317 38.460 -0.007 0.000 1.027 208 Y HN 0.024 nan 8.280 nan 0.000 0.551 209 T N 0.027 114.271 114.554 -0.516 0.000 2.909 209 T HA 0.269 4.618 4.350 -0.002 0.000 0.299 209 T C 0.737 175.316 174.700 -0.202 0.000 1.073 209 T CA -0.061 61.781 62.100 -0.430 0.000 0.999 209 T CB 1.471 69.873 68.868 -0.776 0.000 1.098 209 T HN 0.293 nan 8.240 nan 0.000 0.477 210 T N 1.035 115.524 114.554 -0.108 0.000 3.113 210 T HA 0.067 4.416 4.350 -0.002 0.000 0.263 210 T C 0.914 175.598 174.700 -0.026 0.000 1.143 210 T CA 0.230 62.300 62.100 -0.050 0.000 1.090 210 T CB -0.240 68.608 68.868 -0.034 0.000 0.922 210 T HN 0.694 nan 8.240 nan 0.000 0.521 211 Q N 1.999 121.773 119.800 -0.044 0.000 2.269 211 Q HA 0.072 4.411 4.340 -0.002 0.000 0.300 211 Q C -0.806 175.253 176.000 0.099 0.000 1.070 211 Q CA -0.009 55.804 55.803 0.017 0.000 0.957 211 Q CB 0.242 28.968 28.738 -0.021 0.000 1.131 211 Q HN 0.287 nan 8.270 nan 0.000 0.377 212 S N 4.984 120.718 115.700 0.057 0.000 2.531 212 S HA 0.194 4.663 4.470 -0.002 0.000 0.279 212 S C 0.402 175.018 174.600 0.027 0.000 1.305 212 S CA -0.595 57.624 58.200 0.032 0.000 1.058 212 S CB 0.054 63.264 63.200 0.017 0.000 0.899 212 S HN 0.609 nan 8.310 nan 0.000 0.493 213 I N 2.143 122.656 120.570 -0.095 0.000 2.754 213 I HA 0.216 4.385 4.170 -0.002 0.000 0.285 213 I C -1.476 174.622 176.117 -0.031 0.000 1.166 213 I CA -1.681 59.532 61.300 -0.145 0.000 1.417 213 I CB 0.191 37.819 38.000 -0.621 0.000 1.382 213 I HN 0.370 nan 8.210 nan 0.000 0.588 214 P HA -0.127 nan 4.420 nan 0.000 0.222 214 P C 0.362 177.664 177.300 0.003 0.000 1.147 214 P CA 1.263 64.388 63.100 0.041 0.000 0.790 214 P CB 0.003 31.738 31.700 0.057 0.000 0.780 215 D N -0.374 120.026 120.400 -0.000 0.000 2.460 215 D HA 0.004 4.643 4.640 -0.002 0.000 0.229 215 D C 1.698 177.884 176.300 -0.189 0.000 1.170 215 D CA -0.146 53.812 54.000 -0.071 0.000 0.827 215 D CB 0.261 41.036 40.800 -0.042 0.000 0.973 215 D HN 0.141 nan 8.370 nan 0.000 0.496 216 K N 1.044 121.330 120.400 -0.190 0.000 2.026 216 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 216 K C 1.484 177.934 176.600 -0.251 0.000 1.048 216 K CA 1.144 57.267 56.287 -0.273 0.000 0.929 216 K CB -0.121 32.306 32.500 -0.122 0.000 0.713 216 K HN -0.003 nan 8.250 nan 0.000 0.439 217 T N 1.295 115.774 114.554 -0.124 0.000 2.665 217 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 217 T C 1.809 176.456 174.700 -0.089 0.000 1.035 217 T CA 1.903 63.957 62.100 -0.077 0.000 1.151 217 T CB -0.209 68.639 68.868 -0.033 0.000 0.862 217 T HN 0.474 nan 8.240 nan 0.000 0.438 218 E N 0.579 120.728 120.200 -0.086 0.000 2.031 218 E HA -0.095 4.253 4.350 -0.002 0.000 0.193 218 E C 2.230 178.788 176.600 -0.070 0.000 0.994 218 E CA 0.907 57.282 56.400 -0.041 0.000 0.800 218 E CB -0.190 29.512 29.700 0.004 0.000 0.752 218 E HN 0.407 nan 8.360 nan 0.000 0.447 219 L N 1.245 122.349 121.223 -0.199 0.000 2.131 219 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 219 L C 2.673 179.379 176.870 -0.273 0.000 1.092 219 L CA 0.982 55.698 54.840 -0.208 0.000 0.759 219 L CB -0.822 40.881 42.059 -0.594 0.000 0.903 219 L HN 0.363 nan 8.230 nan 0.000 0.435 220 N N 0.347 118.775 118.700 -0.454 0.000 2.120 220 N HA -0.262 4.477 4.740 -0.002 0.000 0.188 220 N C 1.958 177.473 175.510 0.009 0.000 1.024 220 N CA 1.495 54.482 53.050 -0.104 0.000 0.852 220 N CB 0.165 38.662 38.487 0.017 0.000 1.003 220 N HN 0.269 nan 8.380 nan 0.000 0.424 221 Q N 0.820 120.588 119.800 -0.053 0.000 2.123 221 Q HA 0.007 4.346 4.340 -0.002 0.000 0.199 221 Q C 2.034 177.919 176.000 -0.191 0.000 0.966 221 Q CA 1.031 56.786 55.803 -0.080 0.000 0.845 221 Q CB -0.259 28.458 28.738 -0.035 0.000 0.907 221 Q HN 0.176 nan 8.270 nan 0.000 0.439 222 V N 0.795 120.577 119.914 -0.220 0.000 2.287 222 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 222 V C 2.290 178.138 176.094 -0.410 0.000 1.053 222 V CA 1.898 63.929 62.300 -0.449 0.000 1.027 222 V CB -1.318 30.338 31.823 -0.278 0.000 0.646 222 V HN 0.515 nan 8.190 nan 0.000 0.447 223 A N -0.290 122.375 122.820 -0.258 0.000 1.902 223 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 223 A C 2.336 179.555 177.584 -0.609 0.000 1.181 223 A CA 2.198 54.043 52.037 -0.319 0.000 0.623 223 A CB -0.504 18.568 19.000 0.119 0.000 0.818 223 A HN 0.550 nan 8.150 nan 0.000 0.443 224 K N -0.396 119.539 120.400 -0.775 0.000 2.032 224 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 224 K C 2.349 178.700 176.600 -0.416 0.000 1.048 224 K CA 1.701 57.468 56.287 -0.867 0.000 0.927 224 K CB -0.274 31.940 32.500 -0.476 0.000 0.712 224 K HN 0.401 nan 8.250 nan 0.000 0.441 225 S N -0.296 115.229 115.700 -0.292 0.000 2.368 225 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 225 S C 1.937 176.432 174.600 -0.175 0.000 1.030 225 S CA 1.242 59.340 58.200 -0.170 0.000 0.999 225 S CB -0.337 62.813 63.200 -0.085 0.000 0.844 225 S HN 0.491 nan 8.310 nan 0.000 0.459 226 A N 1.241 123.915 122.820 -0.244 0.000 1.902 226 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 226 A C 2.431 179.902 177.584 -0.188 0.000 1.181 226 A CA 1.912 53.825 52.037 -0.207 0.000 0.623 226 A CB -1.212 17.626 19.000 -0.270 0.000 0.818 226 A HN 0.898 nan 8.150 nan 0.000 0.443 227 V N -2.297 117.477 119.914 -0.232 0.000 2.427 227 V HA -0.059 4.060 4.120 -0.002 0.000 0.248 227 V C 2.511 178.541 176.094 -0.106 0.000 1.051 227 V CA 1.848 64.045 62.300 -0.172 0.000 1.048 227 V CB -1.512 30.270 31.823 -0.068 0.000 0.666 227 V HN 0.507 nan 8.190 nan 0.000 0.456 228 A N 0.901 123.656 122.820 -0.109 0.000 1.877 228 A HA 0.053 4.372 4.320 -0.002 0.000 0.216 228 A C 2.539 180.082 177.584 -0.068 0.000 1.186 228 A CA 2.543 54.541 52.037 -0.063 0.000 0.620 228 A CB -1.182 17.782 19.000 -0.060 0.000 0.822 228 A HN 0.981 nan 8.150 nan 0.000 0.443 229 A N -0.330 122.435 122.820 -0.092 0.000 1.877 229 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 229 A C 2.242 179.768 177.584 -0.097 0.000 1.186 229 A CA 1.590 53.568 52.037 -0.098 0.000 0.620 229 A CB -0.727 18.201 19.000 -0.119 0.000 0.822 229 A HN 0.632 nan 8.150 nan 0.000 0.443 230 L N -0.349 120.808 121.223 -0.110 0.000 2.012 230 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 230 L C 2.576 179.414 176.870 -0.053 0.000 1.073 230 L CA 2.429 57.204 54.840 -0.107 0.000 0.748 230 L CB -0.287 41.636 42.059 -0.227 0.000 0.891 230 L HN 0.495 nan 8.230 nan 0.000 0.431 231 K N -0.415 119.965 120.400 -0.034 0.000 2.209 231 K HA -0.183 4.136 4.320 -0.002 0.000 0.204 231 K C 2.110 178.710 176.600 0.001 0.000 1.048 231 K CA 1.458 57.760 56.287 0.025 0.000 0.940 231 K CB -0.116 32.411 32.500 0.045 0.000 0.729 231 K HN 0.572 nan 8.250 nan 0.000 0.451 232 S N 0.524 116.201 115.700 -0.038 0.000 2.442 232 S HA -0.151 4.318 4.470 -0.002 0.000 0.236 232 S C 1.822 176.360 174.600 -0.104 0.000 1.007 232 S CA 0.802 58.968 58.200 -0.057 0.000 0.965 232 S CB -0.178 62.983 63.200 -0.066 0.000 0.773 232 S HN 0.305 nan 8.310 nan 0.000 0.504 233 L N -0.307 120.824 121.223 -0.154 0.000 2.084 233 L HA 0.337 4.676 4.340 -0.002 0.000 0.202 233 L C 1.293 177.859 176.870 -0.506 0.000 1.074 233 L CA 1.584 56.199 54.840 -0.375 0.000 0.757 233 L CB -0.455 41.336 42.059 -0.446 0.000 0.918 233 L HN 0.345 nan 8.230 nan 0.000 0.444 234 Y N -1.160 119.153 120.300 0.021 0.000 2.563 234 Y HA 0.485 5.034 4.550 -0.002 0.000 0.250 234 Y C 1.495 177.419 175.900 0.039 0.000 1.126 234 Y CA -0.127 57.991 58.100 0.029 0.000 1.231 234 Y CB 0.327 38.805 38.460 0.030 0.000 1.288 234 Y HN 0.170 nan 8.280 nan 0.000 0.537 235 G N 0.634 109.519 108.800 0.142 0.000 2.143 235 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.249 235 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.249 235 G C 0.148 175.134 174.900 0.143 0.000 0.981 235 G CA 0.371 45.541 45.100 0.116 0.000 0.665 235 G HN 0.223 nan 8.290 nan 0.000 0.528 236 T N 1.743 116.410 114.554 0.188 0.000 2.817 236 T HA 0.425 4.774 4.350 -0.002 0.000 0.295 236 T C 0.680 175.538 174.700 0.264 0.000 0.958 236 T CA 0.775 63.012 62.100 0.228 0.000 1.157 236 T CB 1.106 70.148 68.868 0.291 0.000 0.898 236 T HN 0.292 nan 8.240 nan 0.000 0.536 237 S N 3.181 119.021 115.700 0.233 0.000 2.452 237 S HA 0.400 4.869 4.470 -0.002 0.000 0.284 237 S C -0.735 174.042 174.600 0.294 0.000 1.171 237 S CA -0.576 57.760 58.200 0.227 0.000 1.064 237 S CB 0.089 63.367 63.200 0.130 0.000 0.967 237 S HN 0.502 nan 8.310 nan 0.000 0.484 238 Y N 2.116 122.474 120.300 0.097 0.000 2.409 238 Y HA 0.420 4.969 4.550 -0.002 0.000 0.339 238 Y C 0.639 176.611 175.900 0.120 0.000 1.033 238 Y CA -1.009 57.153 58.100 0.104 0.000 1.094 238 Y CB 1.193 39.722 38.460 0.115 0.000 1.210 238 Y HN 0.459 nan 8.280 nan 0.000 0.456 239 K N 2.807 123.304 120.400 0.162 0.000 2.095 239 K HA 0.513 4.832 4.320 -0.002 0.000 0.252 239 K C -1.504 175.205 176.600 0.183 0.000 0.977 239 K CA -0.793 55.551 56.287 0.095 0.000 0.900 239 K CB 1.485 33.957 32.500 -0.046 0.000 1.060 239 K HN 0.647 nan 8.250 nan 0.000 0.449 240 Y N -2.654 117.654 120.300 0.015 0.000 2.597 240 Y HA 0.742 5.291 4.550 -0.002 0.000 0.340 240 Y C -0.230 175.640 175.900 -0.051 0.000 1.097 240 Y CA -0.934 57.166 58.100 0.001 0.000 1.037 240 Y CB 1.900 40.400 38.460 0.066 0.000 1.305 240 Y HN 0.767 nan 8.280 nan 0.000 0.463 241 G N 0.471 109.210 108.800 -0.102 0.000 2.356 241 G HA2 0.397 4.356 3.960 -0.002 0.000 0.288 241 G HA3 0.397 4.356 3.960 -0.002 0.000 0.288 241 G C -1.308 172.953 174.900 -1.065 0.000 1.302 241 G CA -0.591 44.243 45.100 -0.443 0.000 0.887 241 G HN 1.332 nan 8.290 nan 0.000 0.521 242 S N -0.731 114.381 115.700 -0.981 0.000 2.585 242 S HA 0.454 4.923 4.470 -0.002 0.000 0.273 242 S C 1.708 176.052 174.600 -0.428 0.000 1.339 242 S CA 0.101 57.824 58.200 -0.794 0.000 1.028 242 S CB 0.951 63.924 63.200 -0.378 0.000 0.906 242 S HN 0.719 nan 8.310 nan 0.000 0.528 243 I N 1.358 121.746 120.570 -0.303 0.000 2.118 243 I HA -0.206 3.963 4.170 -0.002 0.000 0.241 243 I C 2.396 178.416 176.117 -0.162 0.000 1.070 243 I CA 1.740 62.920 61.300 -0.201 0.000 1.327 243 I CB -0.387 37.553 38.000 -0.100 0.000 1.034 243 I HN 0.726 nan 8.210 nan 0.000 0.405 244 I N 0.568 121.077 120.570 -0.102 0.000 2.394 244 I HA -0.286 3.883 4.170 -0.002 0.000 0.251 244 I C 2.605 178.678 176.117 -0.074 0.000 1.136 244 I CA 1.920 63.191 61.300 -0.047 0.000 1.425 244 I CB -0.068 37.919 38.000 -0.022 0.000 1.079 244 I HN 0.414 nan 8.210 nan 0.000 0.425 245 T N -3.878 110.606 114.554 -0.117 0.000 3.043 245 T HA -0.010 4.339 4.350 -0.002 0.000 0.263 245 T C 1.503 176.122 174.700 -0.136 0.000 1.094 245 T CA 1.316 63.349 62.100 -0.111 0.000 1.127 245 T CB -0.285 68.515 68.868 -0.113 0.000 0.905 245 T HN 0.235 nan 8.240 nan 0.000 0.490 246 T N 0.270 114.715 114.554 -0.182 0.000 3.034 246 T HA 0.404 4.753 4.350 -0.002 0.000 0.248 246 T C 1.295 175.870 174.700 -0.209 0.000 1.040 246 T CA 0.261 62.243 62.100 -0.197 0.000 1.107 246 T CB 0.195 68.924 68.868 -0.231 0.000 0.932 246 T HN 0.309 nan 8.240 nan 0.000 0.474 247 I N -0.543 119.868 120.570 -0.265 0.000 3.685 247 I HA 0.343 4.512 4.170 -0.002 0.000 0.258 247 I C -1.491 174.440 176.117 -0.309 0.000 1.135 247 I CA 0.077 61.136 61.300 -0.402 0.000 1.436 247 I CB 1.034 38.636 38.000 -0.663 0.000 1.670 247 I HN 0.239 nan 8.210 nan 0.000 0.424 248 Y N -0.444 119.822 120.300 -0.056 0.000 2.732 248 Y HA 0.431 4.980 4.550 -0.002 0.000 0.342 248 Y C -0.551 175.332 175.900 -0.028 0.000 1.203 248 Y CA -1.796 56.281 58.100 -0.039 0.000 1.092 248 Y CB -0.279 38.162 38.460 -0.032 0.000 1.345 248 Y HN 0.205 nan 8.280 nan 0.000 0.458 249 Q N 1.571 121.514 119.800 0.239 0.000 2.300 249 Q HA 0.577 4.916 4.340 -0.002 0.000 0.280 249 Q C -0.965 175.160 176.000 0.207 0.000 1.033 249 Q CA 0.525 56.427 55.803 0.164 0.000 0.903 249 Q CB 0.460 29.248 28.738 0.083 0.000 1.195 249 Q HN 0.971 nan 8.270 nan 0.000 0.386 250 A N 3.326 126.273 122.820 0.212 0.000 2.437 250 A HA 0.559 4.878 4.320 -0.002 0.000 0.293 250 A C -0.926 176.773 177.584 0.191 0.000 1.038 250 A CA -0.520 51.633 52.037 0.193 0.000 0.708 250 A CB 1.616 20.804 19.000 0.312 0.000 1.251 250 A HN 0.792 nan 8.150 nan 0.000 0.409 251 S N 0.892 116.678 115.700 0.143 0.000 2.681 251 S HA 0.749 5.218 4.470 -0.002 0.000 0.299 251 S C 0.860 175.538 174.600 0.130 0.000 1.113 251 S CA 0.075 58.359 58.200 0.140 0.000 1.013 251 S CB 1.361 64.588 63.200 0.044 0.000 1.076 251 S HN 2.629 nan 8.310 nan 0.000 0.534 252 G N -0.011 108.862 108.800 0.121 0.000 2.249 252 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.273 252 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.273 252 G C 0.425 175.540 174.900 0.359 0.000 1.036 252 G CA -0.031 45.223 45.100 0.256 0.000 0.824 252 G HN 1.310 nan 8.290 nan 0.000 0.504 253 G N -0.793 108.146 108.800 0.231 0.000 2.437 253 G HA2 0.667 4.626 3.960 -0.002 0.000 0.319 253 G HA3 0.667 4.626 3.960 -0.002 0.000 0.319 253 G C 1.163 175.901 174.900 -0.271 0.000 1.158 253 G CA 0.729 45.872 45.100 0.070 0.000 0.899 253 G HN 1.154 nan 8.290 nan 0.000 0.502 254 S N 1.013 116.273 115.700 -0.734 0.000 2.356 254 S HA -0.217 4.252 4.470 -0.002 0.000 0.223 254 S C 2.309 176.570 174.600 -0.565 0.000 1.032 254 S CA 1.614 59.010 58.200 -1.341 0.000 1.005 254 S CB -0.606 62.086 63.200 -0.847 0.000 0.867 254 S HN 0.853 nan 8.310 nan 0.000 0.449 255 I N -0.232 120.237 120.570 -0.169 0.000 2.761 255 I HA 0.044 4.213 4.170 -0.002 0.000 0.261 255 I C 1.304 177.412 176.117 -0.016 0.000 1.198 255 I CA 1.222 62.480 61.300 -0.070 0.000 1.482 255 I CB -0.418 37.635 38.000 0.090 0.000 1.100 255 I HN -0.041 nan 8.210 nan 0.000 0.445 256 D N 1.035 121.495 120.400 0.099 0.000 2.117 256 D HA -0.189 4.450 4.640 -0.002 0.000 0.198 256 D C 1.612 178.090 176.300 0.296 0.000 0.982 256 D CA 1.412 55.623 54.000 0.352 0.000 0.828 256 D CB -0.400 40.722 40.800 0.537 0.000 0.967 256 D HN 0.658 nan 8.370 nan 0.000 0.464 257 W N 2.114 123.402 121.300 -0.019 0.000 2.354 257 W HA -0.237 4.421 4.660 -0.003 0.000 0.315 257 W C 2.610 179.039 176.519 -0.151 0.000 1.206 257 W CA 2.833 60.155 57.345 -0.038 0.000 1.290 257 W CB -0.430 29.053 29.460 0.038 0.000 1.152 257 W HN 0.016 nan 8.180 nan 0.000 0.489 258 S N -0.939 114.508 115.700 -0.422 0.000 2.368 258 S HA -0.335 4.134 4.470 -0.002 0.000 0.225 258 S C 1.877 176.191 174.600 -0.477 0.000 1.030 258 S CA 1.369 59.088 58.200 -0.803 0.000 0.999 258 S CB -1.590 60.914 63.200 -1.160 0.000 0.844 258 S HN 0.482 nan 8.310 nan 0.000 0.459 259 Y N 3.251 123.348 120.300 -0.339 0.000 2.181 259 Y HA -0.048 4.502 4.550 0.000 0.000 0.288 259 Y C 2.002 177.784 175.900 -0.196 0.000 1.146 259 Y CA 1.745 59.704 58.100 -0.236 0.000 1.164 259 Y CB -0.606 37.720 38.460 -0.223 0.000 0.982 259 Y HN 0.218 nan 8.280 nan 0.000 0.515 260 N N -0.113 118.527 118.700 -0.100 0.000 2.453 260 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 260 N C 1.331 176.641 175.510 -0.332 0.000 1.041 260 N CA 0.859 53.828 53.050 -0.134 0.000 0.900 260 N CB -0.203 38.287 38.487 0.004 0.000 0.961 260 N HN 0.478 nan 8.380 nan 0.000 0.443 261 Q N -0.678 118.801 119.800 -0.535 0.000 2.451 261 Q HA 0.147 4.486 4.340 -0.002 0.000 0.206 261 Q C 0.831 176.625 176.000 -0.344 0.000 0.947 261 Q CA 0.482 55.979 55.803 -0.510 0.000 0.937 261 Q CB 0.304 28.575 28.738 -0.779 0.000 1.025 261 Q HN 0.434 nan 8.270 nan 0.000 0.511 262 G N 1.097 109.669 108.800 -0.380 0.000 2.144 262 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 262 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 262 G C 0.111 174.852 174.900 -0.265 0.000 0.988 262 G CA -0.255 44.644 45.100 -0.335 0.000 0.659 262 G HN 0.308 nan 8.290 nan 0.000 0.522 263 I N 1.318 121.742 120.570 -0.243 0.000 2.294 263 I HA 0.209 4.378 4.170 -0.002 0.000 0.295 263 I C 1.546 177.622 176.117 -0.068 0.000 1.098 263 I CA -0.076 61.191 61.300 -0.055 0.000 1.277 263 I CB 1.199 39.234 38.000 0.059 0.000 1.434 263 I HN 0.194 nan 8.210 nan 0.000 0.498 264 K N 5.416 125.746 120.400 -0.117 0.000 2.025 264 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 264 K C 0.250 176.717 176.600 -0.223 0.000 1.049 264 K CA 1.389 57.522 56.287 -0.257 0.000 0.933 264 K CB 0.087 32.279 32.500 -0.513 0.000 0.714 264 K HN 0.456 nan 8.250 nan 0.000 0.438 265 Y N 1.509 121.928 120.300 0.198 0.000 2.667 265 Y HA 0.213 4.762 4.550 -0.002 0.000 0.340 265 Y C -0.591 175.477 175.900 0.279 0.000 1.303 265 Y CA -0.428 57.838 58.100 0.276 0.000 1.769 265 Y CB 0.407 39.121 38.460 0.424 0.000 1.804 265 Y HN -0.127 nan 8.280 nan 0.000 0.451 266 S N 2.859 118.560 115.700 0.002 0.000 2.438 266 S HA 0.647 5.116 4.470 -0.002 0.000 0.316 266 S C -0.864 173.600 174.600 -0.227 0.000 1.084 266 S CA -0.513 57.749 58.200 0.104 0.000 1.107 266 S CB 0.205 63.460 63.200 0.091 0.000 0.981 266 S HN 0.304 nan 8.310 nan 0.000 0.466 267 F N 0.665 120.816 119.950 0.336 0.000 2.588 267 F HA 0.455 4.981 4.527 -0.001 0.000 0.310 267 F C 0.385 176.360 175.800 0.292 0.000 1.082 267 F CA -0.744 57.400 58.000 0.239 0.000 0.929 267 F CB 2.164 41.269 39.000 0.174 0.000 1.254 267 F HN 0.200 nan 8.300 nan 0.000 0.455 268 T N 2.719 117.494 114.554 0.369 0.000 2.779 268 T HA 0.513 4.862 4.350 -0.002 0.000 0.280 268 T C -1.022 173.851 174.700 0.289 0.000 0.987 268 T CA -0.406 61.910 62.100 0.359 0.000 0.966 268 T CB 0.413 69.400 68.868 0.199 0.000 0.933 268 T HN 0.181 nan 8.240 nan 0.000 0.442 269 F N 2.437 122.591 119.950 0.340 0.000 2.408 269 F HA 0.359 4.884 4.527 -0.002 0.000 0.344 269 F C 1.005 176.996 175.800 0.317 0.000 1.112 269 F CA -0.782 57.423 58.000 0.341 0.000 1.096 269 F CB 1.136 40.340 39.000 0.340 0.000 1.129 269 F HN 0.321 nan 8.300 nan 0.000 0.486 270 E N 5.306 125.743 120.200 0.395 0.000 2.073 270 E HA 0.311 4.660 4.350 -0.002 0.000 0.269 270 E C -0.130 176.616 176.600 0.243 0.000 0.917 270 E CA -0.245 56.314 56.400 0.266 0.000 0.757 270 E CB 1.429 31.164 29.700 0.058 0.000 1.111 270 E HN 0.557 nan 8.360 nan 0.000 0.410 271 L N 1.675 123.091 121.223 0.322 0.000 2.540 271 L HA 0.337 4.676 4.340 -0.002 0.000 0.215 271 L C 1.279 178.266 176.870 0.195 0.000 1.204 271 L CA -0.668 54.370 54.840 0.331 0.000 0.841 271 L CB 0.167 42.407 42.059 0.302 0.000 1.420 271 L HN 0.267 nan 8.230 nan 0.000 0.519 272 R N 0.388 121.010 120.500 0.202 0.000 2.756 272 R HA -0.006 4.333 4.340 -0.002 0.000 0.264 272 R C -0.641 175.747 176.300 0.146 0.000 1.026 272 R CA -0.196 55.988 56.100 0.140 0.000 1.121 272 R CB 0.114 30.496 30.300 0.136 0.000 0.999 272 R HN 0.617 nan 8.270 nan 0.000 0.449 273 D N -0.616 119.831 120.400 0.077 0.000 2.443 273 D HA 0.026 4.664 4.640 -0.002 0.000 0.249 273 D C 0.836 177.177 176.300 0.069 0.000 1.218 273 D CA -0.265 53.760 54.000 0.042 0.000 1.108 273 D CB -0.368 40.440 40.800 0.013 0.000 1.197 273 D HN 0.489 nan 8.370 nan 0.000 0.600 274 T N -5.464 109.099 114.554 0.014 0.000 3.092 274 T HA 0.528 4.877 4.350 -0.002 0.000 0.258 274 T C 1.185 175.916 174.700 0.051 0.000 1.031 274 T CA 0.347 62.488 62.100 0.068 0.000 0.925 274 T CB -0.040 68.832 68.868 0.006 0.000 1.036 274 T HN 0.877 nan 8.240 nan 0.000 0.544 275 G N 1.424 110.102 108.800 -0.203 0.000 2.738 275 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.195 275 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.195 275 G C 0.905 175.585 174.900 -0.367 0.000 1.001 275 G CA 0.203 45.089 45.100 -0.356 0.000 0.759 275 G HN 0.422 nan 8.290 nan 0.000 0.494 276 R N -0.502 119.807 120.500 -0.319 0.000 2.080 276 R HA -0.048 4.291 4.340 -0.002 0.000 0.236 276 R C 1.893 177.842 176.300 -0.585 0.000 1.137 276 R CA 2.278 58.118 56.100 -0.434 0.000 0.943 276 R CB -0.220 29.798 30.300 -0.470 0.000 0.846 276 R HN 0.460 nan 8.270 nan 0.000 0.431 277 Y N -1.029 119.131 120.300 -0.232 0.000 2.498 277 Y HA 0.290 4.839 4.550 -0.002 0.000 0.259 277 Y C 1.533 177.211 175.900 -0.370 0.000 1.086 277 Y CA 0.436 58.403 58.100 -0.222 0.000 1.287 277 Y CB 0.372 38.752 38.460 -0.133 0.000 1.146 277 Y HN 0.461 nan 8.280 nan 0.000 0.523 278 G N 0.978 109.431 108.800 -0.579 0.000 2.591 278 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.298 278 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.298 278 G C 0.774 175.267 174.900 -0.678 0.000 1.195 278 G CA 0.709 45.012 45.100 -1.329 0.000 0.989 278 G HN 0.206 nan 8.290 nan 0.000 0.551 279 F N 0.977 120.866 119.950 -0.102 0.000 2.407 279 F HA 0.287 4.813 4.527 -0.002 0.000 0.299 279 F C 2.089 177.841 175.800 -0.080 0.000 1.097 279 F CA 0.907 58.922 58.000 0.026 0.000 1.422 279 F CB -0.131 38.886 39.000 0.029 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 L N 1.512 122.760 121.223 0.041 0.000 2.934 280 L HA 0.174 4.513 4.340 -0.002 0.000 0.233 280 L C -0.206 176.658 176.870 -0.011 0.000 1.358 280 L CA -0.560 54.254 54.840 -0.043 0.000 1.233 280 L CB -0.465 41.569 42.059 -0.042 0.000 1.594 280 L HN 0.018 nan 8.230 nan 0.000 0.439 281 L N 2.511 123.762 121.223 0.046 0.000 2.462 281 L HA 0.277 4.616 4.340 -0.002 0.000 0.272 281 L C -1.956 174.956 176.870 0.070 0.000 1.166 281 L CA -1.054 53.824 54.840 0.062 0.000 0.880 281 L CB 0.256 42.409 42.059 0.156 0.000 1.142 281 L HN 0.022 nan 8.230 nan 0.000 0.473 282 P HA 0.046 nan 4.420 nan 0.000 0.267 282 P C -0.005 177.305 177.300 0.016 0.000 1.200 282 P CA 0.152 63.180 63.100 -0.120 0.000 0.772 282 P CB 0.721 32.221 31.700 -0.334 0.000 0.855 283 A N 2.779 125.611 122.820 0.021 0.000 1.986 283 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 283 A C 2.062 179.526 177.584 -0.200 0.000 1.171 283 A CA 2.221 54.108 52.037 -0.250 0.000 0.640 283 A CB -1.663 17.192 19.000 -0.240 0.000 0.811 283 A HN 0.621 nan 8.150 nan 0.000 0.451 284 S N -0.785 114.838 115.700 -0.129 0.000 2.500 284 S HA -0.166 4.303 4.470 -0.002 0.000 0.239 284 S C 1.502 176.030 174.600 -0.120 0.000 0.989 284 S CA 1.293 59.425 58.200 -0.112 0.000 0.951 284 S CB -0.346 62.799 63.200 -0.092 0.000 0.759 284 S HN 0.729 nan 8.310 nan 0.000 0.523 285 Q N -0.110 119.621 119.800 -0.114 0.000 2.319 285 Q HA 0.355 4.694 4.340 -0.002 0.000 0.202 285 Q C 1.566 177.500 176.000 -0.109 0.000 0.896 285 Q CA -0.060 55.680 55.803 -0.106 0.000 0.942 285 Q CB -0.093 28.612 28.738 -0.054 0.000 1.083 285 Q HN 0.595 nan 8.270 nan 0.000 0.510 286 I N 0.648 121.136 120.570 -0.137 0.000 2.099 286 I HA -0.334 3.835 4.170 -0.002 0.000 0.239 286 I C 2.148 178.149 176.117 -0.194 0.000 1.066 286 I CA 1.537 62.749 61.300 -0.148 0.000 1.324 286 I CB -0.215 37.652 38.000 -0.221 0.000 1.037 286 I HN 0.219 nan 8.210 nan 0.000 0.401 287 I N 0.446 120.905 120.570 -0.185 0.000 2.179 287 I HA -0.183 3.986 4.170 -0.002 0.000 0.242 287 I C -0.405 175.522 176.117 -0.317 0.000 1.088 287 I CA 1.579 62.715 61.300 -0.274 0.000 1.357 287 I CB -1.596 36.362 38.000 -0.070 0.000 1.051 287 I HN 0.154 nan 8.210 nan 0.000 0.409 288 P HA -0.130 nan 4.420 nan 0.000 0.216 288 P C 1.623 178.849 177.300 -0.123 0.000 1.150 288 P CA 1.577 64.527 63.100 -0.250 0.000 0.837 288 P CB -0.126 31.225 31.700 -0.580 0.000 0.786 289 T N -0.543 113.929 114.554 -0.137 0.000 2.708 289 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 289 T C 1.912 176.547 174.700 -0.109 0.000 1.037 289 T CA 1.717 63.788 62.100 -0.047 0.000 1.146 289 T CB -0.983 67.882 68.868 -0.006 0.000 0.865 289 T HN 0.045 nan 8.240 nan 0.000 0.435 290 A N 1.337 123.969 122.820 -0.314 0.000 1.902 290 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 290 A C 2.291 179.543 177.584 -0.554 0.000 1.181 290 A CA 1.643 53.392 52.037 -0.479 0.000 0.623 290 A CB -0.696 17.784 19.000 -0.867 0.000 0.818 290 A HN 0.554 nan 8.150 nan 0.000 0.443 291 Q N -0.349 119.023 119.800 -0.713 0.000 2.030 291 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 291 Q C 2.170 178.183 176.000 0.021 0.000 0.986 291 Q CA 1.859 57.456 55.803 -0.344 0.000 0.843 291 Q CB -0.297 28.393 28.738 -0.081 0.000 0.904 291 Q HN 0.962 nan 8.270 nan 0.000 0.420 292 E N -0.062 120.178 120.200 0.067 0.000 2.106 292 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 292 E C 1.723 178.355 176.600 0.055 0.000 0.984 292 E CA 1.576 58.023 56.400 0.078 0.000 0.806 292 E CB -0.283 29.512 29.700 0.159 0.000 0.750 292 E HN 0.128 nan 8.360 nan 0.000 0.458 293 T N 0.961 115.571 114.554 0.094 0.000 2.746 293 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 293 T C 1.228 176.038 174.700 0.183 0.000 1.039 293 T CA 1.263 63.424 62.100 0.102 0.000 1.142 293 T CB -0.599 68.338 68.868 0.116 0.000 0.866 293 T HN 0.435 nan 8.240 nan 0.000 0.444 294 W N 1.860 123.211 121.300 0.085 0.000 2.338 294 W HA -0.159 4.499 4.660 -0.002 0.000 0.304 294 W C 1.586 178.046 176.519 -0.099 0.000 1.212 294 W CA 0.801 58.081 57.345 -0.108 0.000 1.264 294 W CB -0.348 29.131 29.460 0.030 0.000 1.142 294 W HN 0.236 nan 8.180 nan 0.000 0.512 295 L N 0.635 121.744 121.223 -0.191 0.000 2.042 295 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 295 L C 2.815 179.513 176.870 -0.288 0.000 1.076 295 L CA 1.624 56.267 54.840 -0.329 0.000 0.749 295 L CB -1.562 40.400 42.059 -0.162 0.000 0.893 295 L HN 0.092 nan 8.230 nan 0.000 0.432 296 G N -0.511 108.204 108.800 -0.142 0.000 2.421 296 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 296 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 296 G C 1.607 176.508 174.900 0.002 0.000 1.171 296 G CA 0.810 45.898 45.100 -0.020 0.000 0.775 296 G HN 0.173 nan 8.290 nan 0.000 0.543 297 V N 0.674 120.529 119.914 -0.099 0.000 2.343 297 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 297 V C 2.685 178.611 176.094 -0.280 0.000 1.051 297 V CA 1.590 63.837 62.300 -0.088 0.000 1.036 297 V CB -0.390 31.408 31.823 -0.042 0.000 0.654 297 V HN 0.345 nan 8.190 nan 0.000 0.451 298 L N 0.066 120.839 121.223 -0.751 0.000 2.083 298 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 298 L C 2.432 179.087 176.870 -0.358 0.000 1.083 298 L CA 2.439 56.793 54.840 -0.810 0.000 0.752 298 L CB -1.066 40.209 42.059 -1.307 0.000 0.899 298 L HN 0.356 nan 8.230 nan 0.000 0.433 299 T N 0.019 114.409 114.554 -0.275 0.000 2.684 299 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 299 T C 1.967 176.680 174.700 0.022 0.000 1.036 299 T CA 2.105 64.140 62.100 -0.108 0.000 1.148 299 T CB -0.356 68.457 68.868 -0.092 0.000 0.863 299 T HN 0.350 nan 8.240 nan 0.000 0.436 300 I N 0.725 121.260 120.570 -0.059 0.000 2.179 300 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 300 I C 2.573 178.680 176.117 -0.016 0.000 1.088 300 I CA 1.411 62.678 61.300 -0.056 0.000 1.357 300 I CB -0.426 37.521 38.000 -0.088 0.000 1.051 300 I HN 0.244 nan 8.210 nan 0.000 0.409 301 M N 0.054 119.641 119.600 -0.023 0.000 2.108 301 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 301 M C 2.157 178.415 176.300 -0.071 0.000 1.066 301 M CA 1.872 57.159 55.300 -0.021 0.000 1.107 301 M CB -0.532 32.066 32.600 -0.005 0.000 1.356 301 M HN 0.206 nan 8.290 nan 0.000 0.406 302 E N -0.670 119.473 120.200 -0.095 0.000 2.110 302 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 302 E C 1.751 178.226 176.600 -0.207 0.000 0.988 302 E CA 1.361 57.670 56.400 -0.152 0.000 0.804 302 E CB -0.208 29.375 29.700 -0.195 0.000 0.745 302 E HN 0.615 nan 8.360 nan 0.000 0.458 303 H N -0.597 118.359 119.070 -0.191 0.000 2.423 303 H HA -0.021 4.533 4.556 -0.002 0.000 0.297 303 H C 2.123 177.214 175.328 -0.395 0.000 1.075 303 H CA 1.686 57.592 56.048 -0.236 0.000 1.342 303 H CB 0.006 29.638 29.762 -0.217 0.000 1.395 303 H HN 0.045 nan 8.280 nan 0.000 0.530 304 T N 0.370 114.702 114.554 -0.369 0.000 2.867 304 T HA 0.015 4.364 4.350 -0.002 0.000 0.268 304 T C 0.631 175.254 174.700 -0.129 0.000 1.057 304 T CA 0.947 62.804 62.100 -0.404 0.000 1.136 304 T CB -0.348 68.395 68.868 -0.208 0.000 0.874 304 T HN 0.428 nan 8.240 nan 0.000 0.466 305 V N 0.000 119.852 119.914 -0.104 0.000 2.409 305 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 305 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 305 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556