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 1fnn_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIVVDDSVFS PSYVPKRLPH REQQLQQLDI LLGNWLRNPG HHYPRATLLG DATA SEQUENCE RPGTGKTVTL RKLWELYKDK TTARFVYING FIYRNFTAII GEIARSLNIP DATA SEQUENCE FPRRGLSRDE FLALLVEHLR ERDLYMFLVL DDAFNLAPDI LSTFIRLGQE DATA SEQUENCE ADKLGAFRIA LVIVGHNDAV LNNLDPSTRG IMGKYVIRFS PYTKDQIFDI DATA SEQUENCE LLDRAKAGLA EGSYSEDILQ MIADITGAQT PLDTNRGDAR LAIDILYRSA DATA SEQUENCE YAAQQNGRKH IAPEDVRKSS KEVLFGISEE VLIGLPLHEK LFLLAIVRSL DATA SEQUENCE KISHTPYITF GDAEESYKIV CEEYGERPRV HSQLWSYLND LREKGIVETR DATA SEQUENCE QNXXXXXXXX XTTLISIGTE PLDTLEAVIT KLIKEELR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 I N 0.246 120.825 120.570 0.015 0.000 2.339 2 I HA -0.027 4.142 4.170 -0.001 0.000 0.245 2 I C 0.469 176.636 176.117 0.083 0.000 1.096 2 I CA 0.990 62.318 61.300 0.046 0.000 1.408 2 I CB 0.063 38.073 38.000 0.017 0.000 1.092 2 I HN 0.374 nan 8.210 nan 0.000 0.423 3 V N 2.102 122.062 119.914 0.077 0.000 2.405 3 V HA 0.047 4.166 4.120 -0.001 0.000 0.264 3 V C 0.960 177.132 176.094 0.130 0.000 1.048 3 V CA 0.118 62.495 62.300 0.128 0.000 0.966 3 V CB 1.472 33.382 31.823 0.145 0.000 1.015 3 V HN 0.070 nan 8.190 nan 0.000 0.477 4 V N 2.612 122.610 119.914 0.140 0.000 3.379 4 V HA 0.210 4.329 4.120 -0.001 0.000 0.249 4 V C 0.413 176.561 176.094 0.091 0.000 1.184 4 V CA 0.733 63.094 62.300 0.101 0.000 1.106 4 V CB 0.420 32.296 31.823 0.089 0.000 0.826 4 V HN 0.918 nan 8.190 nan 0.000 0.465 5 D N 0.287 120.752 120.400 0.109 0.000 2.358 5 D HA 0.117 4.757 4.640 -0.001 0.000 0.253 5 D C 0.645 176.998 176.300 0.088 0.000 1.288 5 D CA -0.195 53.838 54.000 0.056 0.000 0.950 5 D CB 1.092 41.884 40.800 -0.013 0.000 1.197 5 D HN 0.350 nan 8.370 nan 0.000 0.550 6 D N 1.247 121.720 120.400 0.122 0.000 2.312 6 D HA -0.168 4.471 4.640 -0.001 0.000 0.211 6 D C 1.219 177.489 176.300 -0.050 0.000 0.964 6 D CA 0.489 54.585 54.000 0.160 0.000 0.877 6 D CB 0.148 41.061 40.800 0.189 0.000 0.924 6 D HN 0.278 nan 8.370 nan 0.000 0.515 7 S N 0.550 116.189 115.700 -0.101 0.000 2.474 7 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 7 S C 2.119 176.461 174.600 -0.430 0.000 0.997 7 S CA 0.416 58.521 58.200 -0.159 0.000 0.949 7 S CB -0.519 62.654 63.200 -0.045 0.000 0.766 7 S HN 0.156 nan 8.310 nan 0.000 0.517 8 V N 0.486 119.938 119.914 -0.772 0.000 2.720 8 V HA -0.042 4.078 4.120 -0.001 0.000 0.256 8 V C 1.637 176.964 176.094 -1.278 0.000 1.082 8 V CA 1.498 62.868 62.300 -1.551 0.000 1.101 8 V CB -1.035 29.995 31.823 -1.322 0.000 0.693 8 V HN 0.590 nan 8.190 nan 0.000 0.479 9 F N -0.579 119.028 119.950 -0.571 0.000 2.727 9 F HA 0.267 4.793 4.527 -0.001 0.000 0.302 9 F C 1.551 177.083 175.800 -0.446 0.000 1.097 9 F CA 0.135 57.797 58.000 -0.564 0.000 1.330 9 F CB 0.073 38.439 39.000 -1.058 0.000 1.084 9 F HN 0.009 nan 8.300 nan 0.000 0.578 10 S N 1.278 116.840 115.700 -0.230 0.000 2.572 10 S HA 0.100 4.570 4.470 -0.001 0.000 0.279 10 S C -1.351 173.231 174.600 -0.030 0.000 1.341 10 S CA -1.155 56.981 58.200 -0.107 0.000 1.043 10 S CB 0.999 64.163 63.200 -0.059 0.000 0.887 10 S HN -0.092 nan 8.310 nan 0.000 0.516 11 P HA -0.080 nan 4.420 nan 0.000 0.219 11 P C 1.370 178.683 177.300 0.021 0.000 1.146 11 P CA 1.160 64.266 63.100 0.010 0.000 0.808 11 P CB -0.008 31.693 31.700 0.002 0.000 0.779 12 S N -2.782 112.932 115.700 0.023 0.000 2.527 12 S HA -0.075 4.394 4.470 -0.001 0.000 0.222 12 S C 0.671 175.300 174.600 0.047 0.000 0.985 12 S CA -0.399 57.812 58.200 0.019 0.000 0.921 12 S CB -1.162 62.044 63.200 0.011 0.000 0.772 12 S HN 0.077 nan 8.310 nan 0.000 0.529 13 Y N 2.251 122.508 120.300 -0.072 0.000 2.425 13 Y HA 0.433 4.983 4.550 -0.001 0.000 0.331 13 Y C -0.541 175.319 175.900 -0.066 0.000 1.157 13 Y CA -0.365 57.686 58.100 -0.083 0.000 1.372 13 Y CB 0.757 39.138 38.460 -0.133 0.000 1.253 13 Y HN 0.001 nan 8.280 nan 0.000 0.536 14 V N 9.193 128.792 119.914 -0.525 0.000 2.313 14 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 14 V C -2.054 173.630 176.094 -0.683 0.000 1.017 14 V CA -1.875 60.182 62.300 -0.405 0.000 0.823 14 V CB 0.819 32.505 31.823 -0.228 0.000 1.010 14 V HN 0.735 nan 8.190 nan 0.000 0.443 15 P HA 0.211 nan 4.420 nan 0.000 0.273 15 P C 0.754 177.934 177.300 -0.199 0.000 1.250 15 P CA -0.511 62.414 63.100 -0.292 0.000 0.793 15 P CB 1.190 32.888 31.700 -0.005 0.000 1.011 16 K N 0.726 121.053 120.400 -0.121 0.000 2.032 16 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 16 K C 0.563 177.129 176.600 -0.056 0.000 1.048 16 K CA 1.495 57.734 56.287 -0.080 0.000 0.927 16 K CB 0.144 32.618 32.500 -0.043 0.000 0.712 16 K HN 0.332 nan 8.250 nan 0.000 0.441 17 R N -0.243 120.234 120.500 -0.038 0.000 2.854 17 R HA 0.424 4.763 4.340 -0.001 0.000 0.271 17 R C -0.797 175.494 176.300 -0.014 0.000 0.996 17 R CA -0.830 55.254 56.100 -0.027 0.000 0.961 17 R CB 1.459 31.742 30.300 -0.028 0.000 1.182 17 R HN 0.047 nan 8.270 nan 0.000 0.479 18 L N 3.184 124.408 121.223 0.002 0.000 2.457 18 L HA 0.326 4.665 4.340 -0.001 0.000 0.252 18 L C -2.207 174.678 176.870 0.025 0.000 1.132 18 L CA -1.946 52.916 54.840 0.037 0.000 0.938 18 L CB 1.549 43.656 42.059 0.081 0.000 1.246 18 L HN 0.244 nan 8.230 nan 0.000 0.476 19 P HA 0.006 nan 4.420 nan 0.000 0.268 19 P C 0.012 177.277 177.300 -0.058 0.000 1.205 19 P CA 0.506 63.510 63.100 -0.160 0.000 0.771 19 P CB 0.461 32.051 31.700 -0.184 0.000 0.858 20 H N 0.519 119.655 119.070 0.111 0.000 3.415 20 H HA -0.111 4.445 4.556 -0.001 0.000 0.213 20 H C 0.594 176.027 175.328 0.176 0.000 1.091 20 H CA 0.640 56.784 56.048 0.160 0.000 1.182 20 H CB -1.215 28.695 29.762 0.248 0.000 1.160 20 H HN 0.489 nan 8.280 nan 0.000 0.319 21 R N 0.738 121.354 120.500 0.192 0.000 2.543 21 R HA 0.141 4.480 4.340 -0.001 0.000 0.323 21 R C 1.393 177.732 176.300 0.064 0.000 1.002 21 R CA 0.068 56.255 56.100 0.144 0.000 1.106 21 R CB 0.489 30.926 30.300 0.229 0.000 1.280 21 R HN 0.358 nan 8.270 nan 0.000 0.549 22 E N 1.066 121.289 120.200 0.039 0.000 2.097 22 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 22 E C 1.789 178.393 176.600 0.006 0.000 1.000 22 E CA 1.452 57.862 56.400 0.016 0.000 0.804 22 E CB 0.048 29.748 29.700 -0.001 0.000 0.740 22 E HN 0.314 nan 8.360 nan 0.000 0.454 23 Q N 0.295 120.090 119.800 -0.009 0.000 1.993 23 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 23 Q C 2.071 178.034 176.000 -0.061 0.000 0.984 23 Q CA 1.623 57.407 55.803 -0.033 0.000 0.837 23 Q CB 0.006 28.716 28.738 -0.045 0.000 0.902 23 Q HN 0.208 nan 8.270 nan 0.000 0.423 24 Q N 0.344 120.064 119.800 -0.134 0.000 2.135 24 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 24 Q C 1.925 177.916 176.000 -0.015 0.000 0.981 24 Q CA 1.329 57.014 55.803 -0.197 0.000 0.856 24 Q CB -0.285 28.116 28.738 -0.562 0.000 0.902 24 Q HN 0.322 nan 8.270 nan 0.000 0.425 25 L N 0.145 121.390 121.223 0.037 0.000 2.046 25 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 25 L C 2.030 178.940 176.870 0.068 0.000 1.077 25 L CA 1.823 56.713 54.840 0.084 0.000 0.747 25 L CB -0.469 41.640 42.059 0.083 0.000 0.896 25 L HN 0.187 nan 8.230 nan 0.000 0.432 26 Q N -0.504 119.319 119.800 0.038 0.000 2.084 26 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 26 Q C 2.234 178.256 176.000 0.037 0.000 0.978 26 Q CA 1.818 57.643 55.803 0.037 0.000 0.844 26 Q CB -0.256 28.493 28.738 0.019 0.000 0.898 26 Q HN 0.672 nan 8.270 nan 0.000 0.426 27 Q N -0.049 119.765 119.800 0.023 0.000 2.135 27 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 27 Q C 2.256 178.286 176.000 0.050 0.000 0.981 27 Q CA 0.954 56.773 55.803 0.028 0.000 0.856 27 Q CB -0.066 28.676 28.738 0.007 0.000 0.902 27 Q HN 0.320 nan 8.270 nan 0.000 0.425 28 L N 0.098 121.361 121.223 0.067 0.000 2.109 28 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 28 L C 1.990 178.880 176.870 0.032 0.000 1.086 28 L CA 1.183 56.064 54.840 0.069 0.000 0.760 28 L CB -0.224 41.911 42.059 0.126 0.000 0.910 28 L HN 0.243 nan 8.230 nan 0.000 0.437 29 D N 0.219 120.659 120.400 0.066 0.000 2.178 29 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 29 D C 2.152 178.480 176.300 0.047 0.000 0.980 29 D CA 1.056 55.106 54.000 0.084 0.000 0.842 29 D CB 0.116 41.005 40.800 0.149 0.000 0.948 29 D HN 0.242 nan 8.370 nan 0.000 0.472 30 I N -0.151 120.444 120.570 0.042 0.000 2.353 30 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 30 I C 2.069 178.202 176.117 0.026 0.000 1.119 30 I CA 0.556 61.878 61.300 0.036 0.000 1.417 30 I CB -0.015 38.007 38.000 0.036 0.000 1.078 30 I HN 0.122 nan 8.210 nan 0.000 0.421 31 L N -0.243 120.988 121.223 0.013 0.000 2.109 31 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 31 L C 2.101 178.929 176.870 -0.071 0.000 1.086 31 L CA 1.203 56.032 54.840 -0.018 0.000 0.760 31 L CB -0.167 41.878 42.059 -0.023 0.000 0.910 31 L HN 0.266 nan 8.230 nan 0.000 0.437 32 L N -1.895 119.252 121.223 -0.128 0.000 2.575 32 L HA 0.196 4.535 4.340 -0.001 0.000 0.228 32 L C 2.442 179.185 176.870 -0.211 0.000 1.075 32 L CA 0.357 55.053 54.840 -0.240 0.000 0.867 32 L CB -0.303 41.495 42.059 -0.436 0.000 1.097 32 L HN 0.148 nan 8.230 nan 0.000 0.485 33 G N 0.464 109.154 108.800 -0.183 0.000 2.418 33 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 33 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 33 G C 1.313 176.198 174.900 -0.026 0.000 1.158 33 G CA 0.626 45.590 45.100 -0.227 0.000 0.771 33 G HN 0.260 nan 8.290 nan 0.000 0.545 34 N N -0.250 118.496 118.700 0.077 0.000 2.142 34 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 34 N C 1.712 177.318 175.510 0.159 0.000 1.023 34 N CA 0.957 54.081 53.050 0.125 0.000 0.852 34 N CB -0.474 38.101 38.487 0.146 0.000 0.998 34 N HN 0.614 nan 8.380 nan 0.000 0.424 35 W N 1.971 123.266 121.300 -0.009 0.000 2.358 35 W HA -0.027 4.633 4.660 -0.000 0.000 0.303 35 W C 1.895 178.325 176.519 -0.148 0.000 1.208 35 W CA 0.945 58.231 57.345 -0.098 0.000 1.274 35 W CB -0.320 29.010 29.460 -0.217 0.000 1.138 35 W HN -0.025 nan 8.180 nan 0.000 0.515 36 L N 0.227 121.534 121.223 0.140 0.000 2.079 36 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 36 L C 2.643 179.477 176.870 -0.062 0.000 1.081 36 L CA 1.541 56.377 54.840 -0.006 0.000 0.752 36 L CB -0.792 41.125 42.059 -0.237 0.000 0.896 36 L HN -0.039 nan 8.230 nan 0.000 0.433 37 R N -0.556 119.935 120.500 -0.014 0.000 2.115 37 R HA -0.021 4.318 4.340 -0.001 0.000 0.226 37 R C 0.710 176.965 176.300 -0.075 0.000 1.100 37 R CA 0.727 56.834 56.100 0.011 0.000 0.980 37 R CB 0.132 30.473 30.300 0.067 0.000 0.875 37 R HN 0.212 nan 8.270 nan 0.000 0.445 38 N N 0.008 118.624 118.700 -0.140 0.000 2.732 38 N HA 0.150 4.889 4.740 -0.001 0.000 0.247 38 N C -3.008 172.280 175.510 -0.370 0.000 1.305 38 N CA -1.427 51.515 53.050 -0.181 0.000 0.762 38 N CB 1.474 39.947 38.487 -0.023 0.000 1.361 38 N HN -0.148 nan 8.380 nan 0.000 0.545 39 P HA 0.361 nan 4.420 nan 0.000 0.276 39 P C 0.779 177.313 177.300 -1.277 0.000 1.244 39 P CA 0.640 62.770 63.100 -1.618 0.000 0.801 39 P CB 1.068 31.331 31.700 -2.396 0.000 1.006 40 G N 0.361 108.638 108.800 -0.873 0.000 2.231 40 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.206 40 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.206 40 G C 0.776 175.617 174.900 -0.098 0.000 0.996 40 G CA -0.259 44.672 45.100 -0.283 0.000 0.645 40 G HN 0.642 nan 8.290 nan 0.000 0.498 41 H N 0.692 119.926 119.070 0.273 0.000 2.575 41 H HA 0.217 4.772 4.556 -0.001 0.000 0.267 41 H C 1.133 176.632 175.328 0.284 0.000 0.966 41 H CA 1.302 57.549 56.048 0.333 0.000 1.165 41 H CB 0.431 30.317 29.762 0.206 0.000 1.433 41 H HN 0.856 nan 8.280 nan 0.000 0.544 42 H N -2.537 116.550 119.070 0.029 0.000 2.950 42 H HA 0.052 4.607 4.556 -0.001 0.000 0.307 42 H C -1.814 173.298 175.328 -0.360 0.000 1.403 42 H CA -0.846 54.858 56.048 -0.574 0.000 1.145 42 H CB 0.558 30.193 29.762 -0.212 0.000 1.844 42 H HN 0.106 nan 8.280 nan 0.000 0.515 43 Y N 2.473 122.350 120.300 -0.706 0.000 2.504 43 Y HA 0.328 4.878 4.550 -0.000 0.000 0.339 43 Y C -2.659 173.003 175.900 -0.397 0.000 0.974 43 Y CA -2.143 55.708 58.100 -0.415 0.000 1.232 43 Y CB 1.155 39.516 38.460 -0.164 0.000 1.108 43 Y HN 0.307 nan 8.280 nan 0.000 0.509 44 P HA 0.235 nan 4.420 nan 0.000 0.281 44 P C -1.348 175.542 177.300 -0.684 0.000 1.252 44 P CA -0.202 62.535 63.100 -0.605 0.000 0.778 44 P CB 0.864 32.182 31.700 -0.636 0.000 0.895 45 R N 1.845 121.896 120.500 -0.748 0.000 2.710 45 R HA 0.941 5.280 4.340 -0.001 0.000 0.270 45 R C -1.903 174.173 176.300 -0.373 0.000 1.021 45 R CA -1.176 54.592 56.100 -0.553 0.000 0.889 45 R CB 1.239 31.155 30.300 -0.640 0.000 1.243 45 R HN 0.439 nan 8.270 nan 0.000 0.464 46 A N 0.337 123.082 122.820 -0.124 0.000 2.597 46 A HA 0.648 4.968 4.320 -0.001 0.000 0.292 46 A C -1.424 176.205 177.584 0.075 0.000 1.057 46 A CA -0.644 51.411 52.037 0.031 0.000 0.674 46 A CB 1.965 21.001 19.000 0.060 0.000 1.278 46 A HN 0.667 nan 8.150 nan 0.000 0.416 47 T N 1.771 116.396 114.554 0.117 0.000 2.824 47 T HA 0.610 4.959 4.350 -0.001 0.000 0.282 47 T C -0.670 174.125 174.700 0.158 0.000 0.993 47 T CA -0.259 61.910 62.100 0.115 0.000 0.967 47 T CB 0.689 69.620 68.868 0.105 0.000 0.960 47 T HN 0.475 nan 8.240 nan 0.000 0.441 48 L N 4.427 125.742 121.223 0.154 0.000 2.287 48 L HA 0.616 4.955 4.340 -0.001 0.000 0.287 48 L C -0.714 176.251 176.870 0.158 0.000 1.022 48 L CA -0.817 54.155 54.840 0.219 0.000 0.814 48 L CB 0.924 43.045 42.059 0.104 0.000 1.217 48 L HN 0.369 nan 8.230 nan 0.000 0.420 49 L N 3.011 124.378 121.223 0.241 0.000 2.365 49 L HA 0.975 5.314 4.340 -0.001 0.000 0.273 49 L C 0.137 177.138 176.870 0.220 0.000 1.000 49 L CA -0.530 54.420 54.840 0.183 0.000 0.819 49 L CB 2.113 44.263 42.059 0.151 0.000 1.284 49 L HN 0.751 nan 8.230 nan 0.000 0.418 50 G N 1.315 110.216 108.800 0.169 0.000 2.377 50 G HA2 0.343 4.302 3.960 -0.001 0.000 0.297 50 G HA3 0.343 4.302 3.960 -0.001 0.000 0.297 50 G C -1.458 173.511 174.900 0.116 0.000 1.547 50 G CA -1.077 44.108 45.100 0.142 0.000 0.833 50 G HN 0.736 nan 8.290 nan 0.000 0.583 51 R N 0.159 120.666 120.500 0.011 0.000 2.822 51 R HA 0.498 4.837 4.340 -0.001 0.000 0.277 51 R C -2.389 173.859 176.300 -0.087 0.000 1.102 51 R CA -0.799 55.218 56.100 -0.137 0.000 1.207 51 R CB -0.329 29.893 30.300 -0.131 0.000 1.139 51 R HN 0.252 nan 8.270 nan 0.000 0.557 52 P HA 0.061 nan 4.420 nan 0.000 0.263 52 P C 0.006 177.322 177.300 0.028 0.000 1.195 52 P CA 1.297 64.378 63.100 -0.030 0.000 0.762 52 P CB 0.782 32.438 31.700 -0.073 0.000 0.799 53 G N 2.366 111.212 108.800 0.077 0.000 2.149 53 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 53 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 53 G C 0.530 175.552 174.900 0.204 0.000 1.018 53 G CA 0.360 45.536 45.100 0.127 0.000 0.728 53 G HN 0.604 nan 8.290 nan 0.000 0.508 54 T N -2.433 112.192 114.554 0.120 0.000 3.105 54 T HA 0.482 4.832 4.350 -0.001 0.000 0.253 54 T C 1.945 176.747 174.700 0.171 0.000 1.047 54 T CA 1.087 63.203 62.100 0.026 0.000 0.944 54 T CB 0.684 69.525 68.868 -0.046 0.000 1.016 54 T HN 2.113 nan 8.240 nan 0.000 0.544 55 G N 1.959 110.896 108.800 0.227 0.000 2.137 55 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.237 55 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.237 55 G C 0.744 175.654 174.900 0.017 0.000 1.002 55 G CA 0.353 45.604 45.100 0.252 0.000 0.702 55 G HN 0.541 nan 8.290 nan 0.000 0.515 56 K N -0.606 119.608 120.400 -0.310 0.000 2.001 56 K HA -0.037 4.283 4.320 -0.001 0.000 0.208 56 K C 2.585 179.067 176.600 -0.196 0.000 1.048 56 K CA 1.795 57.675 56.287 -0.677 0.000 0.932 56 K CB -0.302 31.843 32.500 -0.592 0.000 0.715 56 K HN 0.322 nan 8.250 nan 0.000 0.437 57 T N 1.123 115.648 114.554 -0.048 0.000 2.777 57 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 57 T C 1.931 176.667 174.700 0.061 0.000 1.040 57 T CA 1.020 63.149 62.100 0.048 0.000 1.141 57 T CB -0.154 68.756 68.868 0.070 0.000 0.868 57 T HN 0.023 nan 8.240 nan 0.000 0.444 58 V N 1.264 121.217 119.914 0.065 0.000 2.548 58 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 58 V C 2.454 178.614 176.094 0.110 0.000 1.055 58 V CA 2.026 64.370 62.300 0.073 0.000 1.065 58 V CB -0.853 31.016 31.823 0.076 0.000 0.681 58 V HN 0.518 nan 8.190 nan 0.000 0.462 59 T N 0.598 115.251 114.554 0.165 0.000 2.788 59 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 59 T C 1.796 176.621 174.700 0.209 0.000 1.044 59 T CA 1.884 64.121 62.100 0.228 0.000 1.139 59 T CB -0.267 68.849 68.868 0.412 0.000 0.867 59 T HN 0.399 nan 8.240 nan 0.000 0.454 60 L N 0.366 121.707 121.223 0.197 0.000 2.017 60 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 60 L C 2.981 179.958 176.870 0.179 0.000 1.073 60 L CA 1.424 56.398 54.840 0.223 0.000 0.745 60 L CB -0.360 41.837 42.059 0.230 0.000 0.894 60 L HN 0.138 nan 8.230 nan 0.000 0.432 61 R N -0.269 120.306 120.500 0.126 0.000 2.096 61 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 61 R C 2.292 178.653 176.300 0.101 0.000 1.127 61 R CA 1.216 57.371 56.100 0.092 0.000 0.968 61 R CB -0.229 30.098 30.300 0.045 0.000 0.861 61 R HN 0.119 nan 8.270 nan 0.000 0.440 62 K N 1.434 121.887 120.400 0.088 0.000 2.057 62 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 62 K C 1.936 178.589 176.600 0.088 0.000 1.050 62 K CA 1.031 57.354 56.287 0.059 0.000 0.935 62 K CB -0.550 31.983 32.500 0.057 0.000 0.715 62 K HN 0.045 nan 8.250 nan 0.000 0.439 63 L N 0.375 121.688 121.223 0.151 0.000 2.012 63 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 63 L C 2.236 179.261 176.870 0.259 0.000 1.073 63 L CA 1.953 56.919 54.840 0.211 0.000 0.748 63 L CB -0.592 41.608 42.059 0.235 0.000 0.891 63 L HN 0.491 nan 8.230 nan 0.000 0.431 64 W N 0.808 122.108 121.300 0.001 0.000 2.335 64 W HA -0.289 4.370 4.660 -0.002 0.000 0.311 64 W C 2.286 178.794 176.519 -0.018 0.000 1.213 64 W CA 1.979 59.265 57.345 -0.098 0.000 1.274 64 W CB -0.119 29.010 29.460 -0.551 0.000 1.148 64 W HN 0.463 nan 8.180 nan 0.000 0.498 65 E N 0.539 120.673 120.200 -0.110 0.000 2.160 65 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 65 E C 2.242 178.696 176.600 -0.243 0.000 0.991 65 E CA 1.502 57.782 56.400 -0.199 0.000 0.810 65 E CB -0.525 29.132 29.700 -0.073 0.000 0.742 65 E HN 0.359 nan 8.360 nan 0.000 0.466 66 L N -0.514 120.604 121.223 -0.175 0.000 2.313 66 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 66 L C 1.499 178.106 176.870 -0.438 0.000 1.119 66 L CA 0.693 55.372 54.840 -0.268 0.000 0.809 66 L CB -0.075 41.849 42.059 -0.226 0.000 0.933 66 L HN 0.192 nan 8.230 nan 0.000 0.449 67 Y N -0.269 119.820 120.300 -0.352 0.000 2.442 67 Y HA -0.004 4.545 4.550 -0.001 0.000 0.250 67 Y C 2.332 177.878 175.900 -0.591 0.000 1.113 67 Y CA -0.130 57.746 58.100 -0.372 0.000 1.273 67 Y CB 0.190 38.495 38.460 -0.258 0.000 1.138 67 Y HN 0.083 nan 8.280 nan 0.000 0.522 68 K N -0.217 119.689 120.400 -0.823 0.000 2.160 68 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 68 K C 0.282 176.664 176.600 -0.363 0.000 1.047 68 K CA 2.120 57.824 56.287 -0.971 0.000 0.930 68 K CB -0.190 31.750 32.500 -0.933 0.000 0.720 68 K HN 0.156 nan 8.250 nan 0.000 0.450 69 D N 0.759 121.010 120.400 -0.249 0.000 2.328 69 D HA 0.059 4.698 4.640 -0.001 0.000 0.221 69 D C 0.351 176.593 176.300 -0.096 0.000 1.072 69 D CA 0.475 54.398 54.000 -0.129 0.000 0.850 69 D CB 0.603 41.333 40.800 -0.117 0.000 0.922 69 D HN 0.351 nan 8.370 nan 0.000 0.516 70 K N -0.472 119.869 120.400 -0.098 0.000 2.501 70 K HA 0.126 4.445 4.320 -0.001 0.000 0.204 70 K C 0.165 176.777 176.600 0.020 0.000 1.067 70 K CA -0.042 56.221 56.287 -0.041 0.000 1.060 70 K CB 1.807 34.274 32.500 -0.056 0.000 0.873 70 K HN -0.155 nan 8.250 nan 0.000 0.540 71 T N -0.557 114.010 114.554 0.022 0.000 2.903 71 T HA 0.156 4.506 4.350 -0.001 0.000 0.299 71 T C 0.774 175.531 174.700 0.094 0.000 1.093 71 T CA -0.515 61.624 62.100 0.065 0.000 1.002 71 T CB 1.654 70.599 68.868 0.129 0.000 1.127 71 T HN 0.147 nan 8.240 nan 0.000 0.488 72 T N 0.508 115.106 114.554 0.074 0.000 3.060 72 T HA 0.498 4.847 4.350 -0.001 0.000 0.249 72 T C 0.991 175.816 174.700 0.207 0.000 1.079 72 T CA 0.239 62.410 62.100 0.119 0.000 1.013 72 T CB -0.088 68.826 68.868 0.077 0.000 0.975 72 T HN 0.785 nan 8.240 nan 0.000 0.518 73 A N 2.284 125.247 122.820 0.238 0.000 2.425 73 A HA 0.563 4.883 4.320 -0.001 0.000 0.242 73 A C 0.295 178.169 177.584 0.484 0.000 1.077 73 A CA -0.557 51.705 52.037 0.375 0.000 0.781 73 A CB 0.300 19.587 19.000 0.478 0.000 1.020 73 A HN 0.345 nan 8.150 nan 0.000 0.494 74 R N 0.752 121.491 120.500 0.398 0.000 2.338 74 R HA 0.310 4.650 4.340 -0.001 0.000 0.317 74 R C -1.317 175.080 176.300 0.161 0.000 0.968 74 R CA -0.461 55.802 56.100 0.272 0.000 0.849 74 R CB 1.004 31.396 30.300 0.154 0.000 1.128 74 R HN 0.615 nan 8.270 nan 0.000 0.448 75 F N 3.484 123.221 119.950 -0.356 0.000 2.424 75 F HA 0.233 4.759 4.527 -0.001 0.000 0.356 75 F C -0.398 175.124 175.800 -0.464 0.000 1.110 75 F CA -1.023 56.537 58.000 -0.734 0.000 1.161 75 F CB 0.814 38.751 39.000 -1.770 0.000 1.115 75 F HN 0.101 nan 8.300 nan 0.000 0.507 76 V N 8.706 128.227 119.914 -0.655 0.000 2.305 76 V HA 0.135 4.254 4.120 -0.001 0.000 0.275 76 V C -1.128 174.493 176.094 -0.788 0.000 1.020 76 V CA -0.841 61.095 62.300 -0.606 0.000 0.811 76 V CB 0.559 32.171 31.823 -0.352 0.000 1.031 76 V HN 0.611 nan 8.190 nan 0.000 0.439 77 Y N 6.297 125.974 120.300 -1.039 0.000 2.367 77 Y HA 0.615 5.164 4.550 -0.001 0.000 0.342 77 Y C -0.362 175.238 175.900 -0.499 0.000 0.979 77 Y CA -0.983 56.595 58.100 -0.870 0.000 1.161 77 Y CB 0.847 38.741 38.460 -0.943 0.000 1.155 77 Y HN 0.427 nan 8.280 nan 0.000 0.503 78 I N 6.744 126.734 120.570 -0.966 0.000 2.354 78 I HA 0.137 4.306 4.170 -0.001 0.000 0.286 78 I C -0.380 175.291 176.117 -0.743 0.000 1.007 78 I CA -0.853 60.037 61.300 -0.684 0.000 1.167 78 I CB 0.881 38.555 38.000 -0.544 0.000 1.320 78 I HN 0.635 nan 8.210 nan 0.000 0.458 79 N N 4.838 123.286 118.700 -0.421 0.000 2.415 79 N HA 0.163 4.902 4.740 -0.001 0.000 0.246 79 N C 1.209 176.641 175.510 -0.131 0.000 1.078 79 N CA 0.014 52.914 53.050 -0.250 0.000 0.942 79 N CB 1.432 39.932 38.487 0.022 0.000 1.140 79 N HN 0.760 nan 8.380 nan 0.000 0.501 80 G N 2.665 111.343 108.800 -0.203 0.000 2.559 80 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 80 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 80 G C 0.964 175.762 174.900 -0.170 0.000 1.126 80 G CA 0.055 45.033 45.100 -0.203 0.000 0.778 80 G HN 0.620 nan 8.290 nan 0.000 0.543 81 F N 0.966 120.773 119.950 -0.239 0.000 2.186 81 F HA 0.104 4.630 4.527 -0.001 0.000 0.299 81 F C 2.227 177.912 175.800 -0.192 0.000 1.090 81 F CA 1.097 58.989 58.000 -0.181 0.000 1.307 81 F CB 0.093 39.023 39.000 -0.117 0.000 1.019 81 F HN 0.118 nan 8.300 nan 0.000 0.489 82 I N -1.884 118.547 120.570 -0.232 0.000 2.512 82 I HA -0.131 4.039 4.170 -0.001 0.000 0.247 82 I C -0.060 175.690 176.117 -0.613 0.000 1.094 82 I CA 0.303 61.308 61.300 -0.492 0.000 1.427 82 I CB -0.278 37.347 38.000 -0.625 0.000 1.149 82 I HN -0.213 nan 8.210 nan 0.000 0.438 83 Y N 1.788 121.986 120.300 -0.171 0.000 2.504 83 Y HA 0.349 4.898 4.550 -0.000 0.000 0.339 83 Y C 1.156 176.944 175.900 -0.187 0.000 0.974 83 Y CA -0.535 57.456 58.100 -0.182 0.000 1.232 83 Y CB 0.464 38.799 38.460 -0.209 0.000 1.108 83 Y HN -0.046 nan 8.280 nan 0.000 0.509 84 R N 1.120 121.581 120.500 -0.064 0.000 2.167 84 R HA 0.083 4.422 4.340 -0.001 0.000 0.201 84 R C -0.091 176.194 176.300 -0.025 0.000 1.024 84 R CA 0.243 56.294 56.100 -0.083 0.000 1.053 84 R CB 0.141 30.364 30.300 -0.128 0.000 0.987 84 R HN 0.637 nan 8.270 nan 0.000 0.493 85 N N -0.658 118.042 118.700 -0.001 0.000 2.483 85 N HA 0.037 4.776 4.740 -0.001 0.000 0.285 85 N C 0.405 175.959 175.510 0.073 0.000 1.210 85 N CA -0.692 52.389 53.050 0.052 0.000 0.931 85 N CB 0.348 38.865 38.487 0.050 0.000 1.220 85 N HN -0.192 nan 8.380 nan 0.000 0.542 86 F N 0.476 120.431 119.950 0.007 0.000 2.087 86 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 86 F C 1.820 177.579 175.800 -0.067 0.000 1.100 86 F CA 2.110 60.117 58.000 0.011 0.000 1.226 86 F CB -0.629 38.375 39.000 0.005 0.000 0.983 86 F HN 0.572 nan 8.300 nan 0.000 0.479 87 T N 0.359 114.902 114.554 -0.019 0.000 2.746 87 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 87 T C 2.200 176.748 174.700 -0.253 0.000 1.039 87 T CA 1.305 63.294 62.100 -0.185 0.000 1.142 87 T CB -0.842 68.043 68.868 0.028 0.000 0.866 87 T HN 0.386 nan 8.240 nan 0.000 0.444 88 A N 1.036 123.786 122.820 -0.117 0.000 1.902 88 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 88 A C 2.276 179.736 177.584 -0.206 0.000 1.181 88 A CA 1.144 53.151 52.037 -0.049 0.000 0.623 88 A CB -0.719 18.333 19.000 0.087 0.000 0.818 88 A HN 0.518 nan 8.150 nan 0.000 0.443 89 I N -1.118 119.285 120.570 -0.280 0.000 2.202 89 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 89 I C 2.316 178.124 176.117 -0.515 0.000 1.091 89 I CA 1.171 62.232 61.300 -0.399 0.000 1.368 89 I CB -0.225 37.584 38.000 -0.320 0.000 1.058 89 I HN 0.319 nan 8.210 nan 0.000 0.410 90 I N 1.237 121.401 120.570 -0.676 0.000 2.361 90 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 90 I C 2.326 178.192 176.117 -0.418 0.000 1.133 90 I CA 1.532 62.447 61.300 -0.641 0.000 1.413 90 I CB -0.689 36.666 38.000 -1.076 0.000 1.073 90 I HN 0.155 nan 8.210 nan 0.000 0.424 91 G N -0.585 107.990 108.800 -0.376 0.000 2.418 91 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 91 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 91 G C 1.574 176.294 174.900 -0.301 0.000 1.158 91 G CA 0.970 45.983 45.100 -0.145 0.000 0.771 91 G HN 0.430 nan 8.290 nan 0.000 0.545 92 E N 0.520 120.431 120.200 -0.481 0.000 2.150 92 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 92 E C 2.376 178.706 176.600 -0.452 0.000 0.985 92 E CA 0.549 56.597 56.400 -0.586 0.000 0.814 92 E CB -0.341 28.694 29.700 -1.107 0.000 0.752 92 E HN 0.511 nan 8.360 nan 0.000 0.466 93 I N 0.331 120.652 120.570 -0.414 0.000 2.179 93 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 93 I C 2.361 178.326 176.117 -0.254 0.000 1.088 93 I CA 1.097 62.204 61.300 -0.321 0.000 1.357 93 I CB -0.430 37.405 38.000 -0.275 0.000 1.051 93 I HN 0.216 nan 8.210 nan 0.000 0.409 94 A N 0.636 123.311 122.820 -0.241 0.000 1.883 94 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 94 A C 2.460 179.842 177.584 -0.336 0.000 1.186 94 A CA 1.908 53.779 52.037 -0.276 0.000 0.624 94 A CB -0.711 18.063 19.000 -0.376 0.000 0.822 94 A HN 0.348 nan 8.150 nan 0.000 0.444 95 R N -0.590 119.702 120.500 -0.346 0.000 2.081 95 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 95 R C 2.499 178.667 176.300 -0.220 0.000 1.131 95 R CA 1.699 57.628 56.100 -0.285 0.000 0.960 95 R CB -0.364 29.780 30.300 -0.259 0.000 0.856 95 R HN 0.519 nan 8.270 nan 0.000 0.436 96 S N 0.284 115.845 115.700 -0.231 0.000 2.382 96 S HA -0.039 4.430 4.470 -0.001 0.000 0.228 96 S C 1.658 176.170 174.600 -0.146 0.000 1.027 96 S CA 0.893 58.978 58.200 -0.192 0.000 0.991 96 S CB 0.006 63.059 63.200 -0.245 0.000 0.823 96 S HN 0.378 nan 8.310 nan 0.000 0.469 97 L N 1.182 122.313 121.223 -0.152 0.000 2.628 97 L HA 0.284 4.623 4.340 -0.001 0.000 0.229 97 L C 0.040 176.845 176.870 -0.109 0.000 1.137 97 L CA -0.194 54.585 54.840 -0.102 0.000 0.909 97 L CB -0.376 41.631 42.059 -0.087 0.000 1.137 97 L HN 0.204 nan 8.230 nan 0.000 0.470 98 N N 1.248 119.860 118.700 -0.148 0.000 2.727 98 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 98 N C -0.491 174.900 175.510 -0.199 0.000 1.040 98 N CA 0.795 53.757 53.050 -0.146 0.000 0.712 98 N CB -1.292 37.152 38.487 -0.072 0.000 0.912 98 N HN 0.297 nan 8.380 nan 0.000 0.545 99 I N 1.139 121.514 120.570 -0.325 0.000 2.291 99 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 99 I C -1.800 174.083 176.117 -0.391 0.000 1.050 99 I CA -1.713 59.272 61.300 -0.525 0.000 1.245 99 I CB 0.982 38.660 38.000 -0.538 0.000 1.405 99 I HN -0.137 nan 8.210 nan 0.000 0.478 100 P HA 0.114 nan 4.420 nan 0.000 0.268 100 P C -0.723 176.612 177.300 0.059 0.000 1.205 100 P CA 0.252 63.291 63.100 -0.102 0.000 0.771 100 P CB 0.371 32.081 31.700 0.016 0.000 0.858 101 F N 3.041 122.999 119.950 0.014 0.000 2.377 101 F HA 0.359 4.885 4.527 -0.002 0.000 0.328 101 F C -0.901 174.913 175.800 0.022 0.000 1.094 101 F CA -2.167 55.858 58.000 0.042 0.000 1.093 101 F CB 0.743 39.793 39.000 0.082 0.000 1.214 101 F HN 0.254 nan 8.300 nan 0.000 0.518 102 P HA 0.118 nan 4.420 nan 0.000 0.274 102 P C -0.097 177.241 177.300 0.063 0.000 1.246 102 P CA -0.440 62.708 63.100 0.079 0.000 0.795 102 P CB 0.974 32.674 31.700 -0.000 0.000 1.006 103 R N 1.548 122.069 120.500 0.036 0.000 2.115 103 R HA -0.033 4.306 4.340 -0.001 0.000 0.226 103 R C 1.047 177.344 176.300 -0.006 0.000 1.100 103 R CA 0.326 56.443 56.100 0.027 0.000 0.980 103 R CB -0.295 30.018 30.300 0.022 0.000 0.875 103 R HN 0.485 nan 8.270 nan 0.000 0.445 104 R N 1.332 121.813 120.500 -0.033 0.000 2.543 104 R HA 0.245 4.584 4.340 -0.001 0.000 0.277 104 R C -0.170 176.061 176.300 -0.114 0.000 1.074 104 R CA -0.034 56.029 56.100 -0.062 0.000 1.076 104 R CB 0.531 30.791 30.300 -0.067 0.000 0.993 104 R HN 0.172 nan 8.270 nan 0.000 0.459 105 G N 3.273 112.007 108.800 -0.110 0.000 2.380 105 G HA2 0.257 4.217 3.960 -0.001 0.000 0.242 105 G HA3 0.257 4.217 3.960 -0.001 0.000 0.242 105 G C -0.262 174.484 174.900 -0.256 0.000 1.298 105 G CA -0.681 44.326 45.100 -0.155 0.000 0.878 105 G HN 0.461 nan 8.290 nan 0.000 0.542 106 L N 1.716 122.662 121.223 -0.463 0.000 2.331 106 L HA 0.429 4.768 4.340 -0.001 0.000 0.275 106 L C 0.989 177.585 176.870 -0.457 0.000 1.022 106 L CA -0.872 53.592 54.840 -0.625 0.000 0.812 106 L CB 1.970 43.306 42.059 -1.205 0.000 1.257 106 L HN 0.721 nan 8.230 nan 0.000 0.435 107 S N 1.960 117.498 115.700 -0.270 0.000 2.655 107 S HA 0.260 4.729 4.470 -0.001 0.000 0.265 107 S C 1.042 175.643 174.600 0.001 0.000 1.240 107 S CA -0.548 57.588 58.200 -0.107 0.000 0.986 107 S CB 1.383 64.528 63.200 -0.091 0.000 0.985 107 S HN 0.723 nan 8.310 nan 0.000 0.562 108 R N 0.358 120.872 120.500 0.023 0.000 2.083 108 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 108 R C 1.128 177.398 176.300 -0.051 0.000 1.137 108 R CA 2.221 58.288 56.100 -0.054 0.000 0.951 108 R CB -0.895 29.157 30.300 -0.412 0.000 0.851 108 R HN 0.753 nan 8.270 nan 0.000 0.434 109 D N 0.295 120.639 120.400 -0.094 0.000 2.117 109 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 109 D C 1.821 178.115 176.300 -0.011 0.000 0.987 109 D CA 1.273 55.232 54.000 -0.068 0.000 0.829 109 D CB -0.175 40.577 40.800 -0.079 0.000 0.961 109 D HN 0.409 nan 8.370 nan 0.000 0.460 110 E N -0.517 119.659 120.200 -0.041 0.000 2.106 110 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 110 E C 2.048 178.647 176.600 -0.002 0.000 0.984 110 E CA 0.393 56.752 56.400 -0.068 0.000 0.806 110 E CB -0.155 29.441 29.700 -0.173 0.000 0.750 110 E HN 0.291 nan 8.360 nan 0.000 0.458 111 F N 0.821 120.788 119.950 0.027 0.000 2.095 111 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 111 F C 2.196 178.078 175.800 0.136 0.000 1.104 111 F CA 0.739 58.784 58.000 0.075 0.000 1.232 111 F CB -0.061 39.062 39.000 0.205 0.000 0.987 111 F HN 0.006 nan 8.300 nan 0.000 0.475 112 L N -0.477 120.974 121.223 0.379 0.000 2.042 112 L HA -0.289 4.051 4.340 -0.001 0.000 0.210 112 L C 2.714 179.669 176.870 0.142 0.000 1.076 112 L CA 1.242 56.220 54.840 0.230 0.000 0.749 112 L CB -0.896 41.221 42.059 0.097 0.000 0.893 112 L HN 0.158 nan 8.230 nan 0.000 0.432 113 A N -0.437 122.442 122.820 0.098 0.000 1.930 113 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 113 A C 2.168 179.812 177.584 0.100 0.000 1.175 113 A CA 1.427 53.503 52.037 0.065 0.000 0.627 113 A CB -0.599 18.416 19.000 0.026 0.000 0.815 113 A HN 0.323 nan 8.150 nan 0.000 0.443 114 L N -0.633 120.676 121.223 0.143 0.000 2.046 114 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 114 L C 2.236 179.258 176.870 0.253 0.000 1.077 114 L CA 1.989 56.955 54.840 0.211 0.000 0.747 114 L CB -0.654 41.548 42.059 0.239 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 L N -1.156 120.197 121.223 0.217 0.000 1.989 115 L HA -0.172 4.168 4.340 -0.001 0.000 0.211 115 L C 2.425 179.381 176.870 0.143 0.000 1.071 115 L CA 2.007 56.952 54.840 0.175 0.000 0.749 115 L CB -0.943 41.217 42.059 0.167 0.000 0.890 115 L HN 0.111 nan 8.230 nan 0.000 0.431 116 V N 0.035 120.014 119.914 0.107 0.000 2.287 116 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 116 V C 2.651 178.774 176.094 0.048 0.000 1.053 116 V CA 2.098 64.432 62.300 0.058 0.000 1.027 116 V CB -0.756 31.083 31.823 0.028 0.000 0.646 116 V HN 0.631 nan 8.190 nan 0.000 0.447 117 E N -0.774 119.465 120.200 0.066 0.000 2.058 117 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 117 E C 2.263 178.851 176.600 -0.019 0.000 0.997 117 E CA 1.618 58.026 56.400 0.014 0.000 0.801 117 E CB -0.170 29.541 29.700 0.019 0.000 0.746 117 E HN 0.709 nan 8.360 nan 0.000 0.450 118 H N 0.099 119.177 119.070 0.013 0.000 2.389 118 H HA -0.084 4.473 4.556 0.000 0.000 0.299 118 H C 2.428 177.742 175.328 -0.025 0.000 1.081 118 H CA 1.279 57.328 56.048 0.002 0.000 1.345 118 H CB 0.055 29.829 29.762 0.020 0.000 1.393 118 H HN 0.234 nan 8.280 nan 0.000 0.520 119 L N 0.196 121.471 121.223 0.087 0.000 2.046 119 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 119 L C 2.878 179.697 176.870 -0.085 0.000 1.077 119 L CA 1.094 55.928 54.840 -0.009 0.000 0.747 119 L CB -0.282 41.774 42.059 -0.005 0.000 0.896 119 L HN 0.156 nan 8.230 nan 0.000 0.432 120 R N -0.042 120.418 120.500 -0.066 0.000 2.057 120 R HA -0.130 4.209 4.340 -0.001 0.000 0.229 120 R C 2.174 178.421 176.300 -0.090 0.000 1.136 120 R CA 1.143 57.189 56.100 -0.090 0.000 0.952 120 R CB 0.037 30.296 30.300 -0.068 0.000 0.848 120 R HN 0.224 nan 8.270 nan 0.000 0.430 121 E N 0.593 120.739 120.200 -0.089 0.000 2.150 121 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 121 E C 1.588 178.139 176.600 -0.081 0.000 0.985 121 E CA 1.089 57.431 56.400 -0.096 0.000 0.814 121 E CB 0.041 29.655 29.700 -0.143 0.000 0.752 121 E HN 0.348 nan 8.360 nan 0.000 0.466 122 R N 0.838 121.297 120.500 -0.069 0.000 2.427 122 R HA 0.037 4.376 4.340 -0.001 0.000 0.262 122 R C -0.227 176.041 176.300 -0.054 0.000 0.943 122 R CA 0.122 56.200 56.100 -0.037 0.000 1.081 122 R CB 0.188 30.494 30.300 0.010 0.000 1.166 122 R HN -0.088 nan 8.270 nan 0.000 0.534 123 D N 1.185 121.524 120.400 -0.102 0.000 2.737 123 D HA -0.178 4.462 4.640 -0.001 0.000 0.238 123 D C -0.984 175.144 176.300 -0.287 0.000 1.157 123 D CA 0.654 54.549 54.000 -0.176 0.000 0.694 123 D CB -0.790 39.963 40.800 -0.078 0.000 1.021 123 D HN 0.223 nan 8.370 nan 0.000 0.420 124 L N 0.301 121.341 121.223 -0.305 0.000 2.375 124 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 124 L C 0.075 176.638 176.870 -0.511 0.000 1.058 124 L CA -0.928 53.772 54.840 -0.235 0.000 0.803 124 L CB 1.057 43.081 42.059 -0.059 0.000 1.212 124 L HN 0.031 nan 8.230 nan 0.000 0.451 125 Y N 1.577 121.924 120.300 0.079 0.000 2.346 125 Y HA 0.464 5.013 4.550 -0.001 0.000 0.332 125 Y C -0.110 175.971 175.900 0.301 0.000 0.985 125 Y CA -0.473 57.712 58.100 0.142 0.000 1.112 125 Y CB 2.063 40.447 38.460 -0.127 0.000 1.170 125 Y HN 0.435 nan 8.280 nan 0.000 0.447 126 M N 5.688 125.599 119.600 0.518 0.000 2.268 126 M HA 0.436 4.916 4.480 -0.001 0.000 0.344 126 M C -1.697 174.922 176.300 0.532 0.000 1.106 126 M CA -0.654 54.885 55.300 0.398 0.000 1.010 126 M CB 1.094 33.815 32.600 0.200 0.000 1.649 126 M HN 0.788 nan 8.290 nan 0.000 0.443 127 F N 7.375 127.487 119.950 0.270 0.000 2.313 127 F HA 0.437 4.963 4.527 -0.002 0.000 0.369 127 F C -1.635 174.197 175.800 0.054 0.000 1.109 127 F CA -1.315 56.767 58.000 0.136 0.000 1.132 127 F CB 0.699 39.841 39.000 0.237 0.000 1.291 127 F HN 0.531 nan 8.300 nan 0.000 0.496 128 L N 8.025 129.301 121.223 0.088 0.000 2.264 128 L HA 0.496 4.836 4.340 -0.001 0.000 0.289 128 L C -1.301 175.424 176.870 -0.242 0.000 1.044 128 L CA -0.447 54.288 54.840 -0.174 0.000 0.807 128 L CB 1.380 43.361 42.059 -0.130 0.000 1.192 128 L HN 0.367 nan 8.230 nan 0.000 0.425 129 V N 6.997 126.662 119.914 -0.416 0.000 2.370 129 V HA 0.351 4.470 4.120 -0.001 0.000 0.283 129 V C 0.113 175.955 176.094 -0.421 0.000 1.023 129 V CA -0.492 61.606 62.300 -0.336 0.000 0.857 129 V CB 1.505 33.181 31.823 -0.244 0.000 0.985 129 V HN 0.577 nan 8.190 nan 0.000 0.443 130 L N 4.343 125.380 121.223 -0.309 0.000 2.407 130 L HA 0.419 4.759 4.340 -0.001 0.000 0.261 130 L C 0.055 176.755 176.870 -0.284 0.000 1.108 130 L CA -0.279 54.362 54.840 -0.331 0.000 0.995 130 L CB 0.494 42.402 42.059 -0.252 0.000 1.349 130 L HN 0.565 nan 8.230 nan 0.000 0.423 131 D N 2.043 122.215 120.400 -0.380 0.000 2.339 131 D HA 0.012 4.652 4.640 -0.001 0.000 0.245 131 D C 0.204 176.335 176.300 -0.281 0.000 1.115 131 D CA 0.119 53.964 54.000 -0.258 0.000 0.917 131 D CB 0.937 41.606 40.800 -0.218 0.000 1.192 131 D HN 0.350 nan 8.370 nan 0.000 0.428 132 D N 1.669 121.908 120.400 -0.269 0.000 2.740 132 D HA -0.184 4.455 4.640 -0.001 0.000 0.231 132 D C 0.361 176.187 176.300 -0.790 0.000 1.194 132 D CA 0.833 54.473 54.000 -0.600 0.000 0.673 132 D CB -0.971 39.560 40.800 -0.448 0.000 0.995 132 D HN 0.428 nan 8.370 nan 0.000 0.411 133 A N -0.128 122.388 122.820 -0.508 0.000 2.208 133 A HA 0.074 4.394 4.320 -0.001 0.000 0.209 133 A C 1.615 179.040 177.584 -0.265 0.000 1.161 133 A CA 0.286 52.130 52.037 -0.321 0.000 0.782 133 A CB -0.540 18.372 19.000 -0.147 0.000 0.816 133 A HN 0.416 nan 8.150 nan 0.000 0.477 134 F N -0.628 119.273 119.950 -0.082 0.000 2.502 134 F HA 0.027 4.554 4.527 -0.001 0.000 0.298 134 F C 1.401 177.186 175.800 -0.025 0.000 1.111 134 F CA 0.564 58.530 58.000 -0.057 0.000 1.445 134 F CB -0.812 38.130 39.000 -0.097 0.000 1.081 134 F HN 0.066 nan 8.300 nan 0.000 0.558 135 N N 1.310 119.801 118.700 -0.348 0.000 2.520 135 N HA 0.026 4.765 4.740 -0.001 0.000 0.185 135 N C 0.429 175.884 175.510 -0.092 0.000 1.068 135 N CA 0.500 53.453 53.050 -0.161 0.000 0.911 135 N CB 0.062 38.377 38.487 -0.286 0.000 0.961 135 N HN 0.347 nan 8.380 nan 0.000 0.446 136 L N 0.555 121.729 121.223 -0.082 0.000 2.343 136 L HA 0.468 4.807 4.340 -0.001 0.000 0.275 136 L C 0.522 177.402 176.870 0.018 0.000 1.056 136 L CA -0.953 53.869 54.840 -0.030 0.000 0.804 136 L CB 1.099 43.144 42.059 -0.025 0.000 1.203 136 L HN -0.116 nan 8.230 nan 0.000 0.440 137 A N 3.017 125.855 122.820 0.031 0.000 2.477 137 A HA 0.278 4.597 4.320 -0.001 0.000 0.246 137 A C -1.597 176.017 177.584 0.049 0.000 1.078 137 A CA -0.972 51.089 52.037 0.040 0.000 0.770 137 A CB -0.097 18.925 19.000 0.037 0.000 1.011 137 A HN 0.624 nan 8.150 nan 0.000 0.494 138 P HA -0.194 nan 4.420 nan 0.000 0.220 138 P C 0.658 177.986 177.300 0.046 0.000 1.144 138 P CA 1.848 64.978 63.100 0.049 0.000 0.800 138 P CB -0.010 31.715 31.700 0.042 0.000 0.772 139 D N -1.054 119.366 120.400 0.033 0.000 2.234 139 D HA -0.111 4.528 4.640 -0.001 0.000 0.205 139 D C 1.773 178.089 176.300 0.026 0.000 0.962 139 D CA 0.539 54.547 54.000 0.013 0.000 0.855 139 D CB -1.005 39.786 40.800 -0.014 0.000 0.951 139 D HN 0.120 nan 8.370 nan 0.000 0.500 140 I N 0.383 121.002 120.570 0.080 0.000 2.179 140 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 140 I C 2.508 178.765 176.117 0.233 0.000 1.088 140 I CA 0.810 62.219 61.300 0.182 0.000 1.357 140 I CB -0.275 37.861 38.000 0.226 0.000 1.051 140 I HN 0.121 nan 8.210 nan 0.000 0.409 141 L N 0.042 121.366 121.223 0.169 0.000 1.989 141 L HA -0.255 4.084 4.340 -0.001 0.000 0.211 141 L C 2.768 179.732 176.870 0.157 0.000 1.071 141 L CA 1.610 56.553 54.840 0.172 0.000 0.749 141 L CB -0.569 41.553 42.059 0.105 0.000 0.890 141 L HN 0.252 nan 8.230 nan 0.000 0.431 142 S N -0.756 114.999 115.700 0.091 0.000 2.359 142 S HA -0.206 4.264 4.470 -0.001 0.000 0.224 142 S C 1.911 176.524 174.600 0.022 0.000 1.035 142 S CA 1.942 60.178 58.200 0.059 0.000 1.018 142 S CB -0.409 62.807 63.200 0.028 0.000 0.876 142 S HN 0.481 nan 8.310 nan 0.000 0.448 143 T N 1.727 116.249 114.554 -0.053 0.000 2.665 143 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 143 T C 1.438 175.991 174.700 -0.246 0.000 1.035 143 T CA 1.569 63.547 62.100 -0.204 0.000 1.151 143 T CB -0.555 68.094 68.868 -0.364 0.000 0.862 143 T HN 0.397 nan 8.240 nan 0.000 0.438 144 F N 0.473 120.468 119.950 0.075 0.000 2.259 144 F HA 0.177 4.703 4.527 -0.002 0.000 0.298 144 F C 2.172 178.024 175.800 0.088 0.000 1.088 144 F CA 0.417 58.457 58.000 0.068 0.000 1.358 144 F CB -0.490 38.536 39.000 0.044 0.000 1.040 144 F HN 0.094 nan 8.300 nan 0.000 0.505 145 I N -0.073 120.645 120.570 0.246 0.000 2.226 145 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 145 I C 2.360 178.614 176.117 0.229 0.000 1.100 145 I CA 1.387 62.834 61.300 0.246 0.000 1.374 145 I CB -0.370 37.739 38.000 0.181 0.000 1.057 145 I HN 0.060 nan 8.210 nan 0.000 0.413 146 R N 0.024 120.596 120.500 0.119 0.000 2.090 146 R HA -0.109 4.231 4.340 -0.001 0.000 0.228 146 R C 2.280 178.583 176.300 0.005 0.000 1.110 146 R CA 0.882 57.023 56.100 0.068 0.000 0.973 146 R CB -0.470 29.845 30.300 0.025 0.000 0.869 146 R HN 0.201 nan 8.270 nan 0.000 0.440 147 L N 0.789 122.001 121.223 -0.018 0.000 2.043 147 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 147 L C 2.133 178.928 176.870 -0.124 0.000 1.075 147 L CA 2.107 56.917 54.840 -0.050 0.000 0.752 147 L CB -0.919 41.131 42.059 -0.015 0.000 0.891 147 L HN 0.224 nan 8.230 nan 0.000 0.432 148 G N -1.975 106.679 108.800 -0.243 0.000 2.470 148 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 148 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 148 G C 1.513 175.856 174.900 -0.928 0.000 1.121 148 G CA 0.642 45.305 45.100 -0.728 0.000 0.766 148 G HN 0.517 nan 8.290 nan 0.000 0.553 149 Q N -0.004 119.475 119.800 -0.536 0.000 2.123 149 Q HA -0.004 4.335 4.340 -0.001 0.000 0.199 149 Q C 0.848 176.839 176.000 -0.015 0.000 0.966 149 Q CA 0.337 56.100 55.803 -0.068 0.000 0.845 149 Q CB 0.073 28.881 28.738 0.117 0.000 0.907 149 Q HN 0.536 nan 8.270 nan 0.000 0.439 150 E N 0.487 120.627 120.200 -0.099 0.000 2.443 150 E HA -0.001 4.348 4.350 -0.001 0.000 0.310 150 E C 0.515 176.990 176.600 -0.208 0.000 1.202 150 E CA -0.234 56.097 56.400 -0.114 0.000 1.301 150 E CB 0.215 29.864 29.700 -0.084 0.000 1.104 150 E HN 0.294 nan 8.360 nan 0.000 0.487 151 A N 1.796 124.385 122.820 -0.383 0.000 2.067 151 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 151 A C 1.855 179.256 177.584 -0.306 0.000 1.158 151 A CA 1.028 52.728 52.037 -0.563 0.000 0.661 151 A CB 0.107 18.335 19.000 -1.286 0.000 0.801 151 A HN 0.355 nan 8.150 nan 0.000 0.452 152 D N -0.461 119.820 120.400 -0.198 0.000 2.213 152 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 152 D C 1.800 178.042 176.300 -0.097 0.000 0.961 152 D CA 0.766 54.692 54.000 -0.122 0.000 0.853 152 D CB 0.022 40.774 40.800 -0.079 0.000 0.967 152 D HN 0.426 nan 8.370 nan 0.000 0.496 153 K N 0.143 120.487 120.400 -0.094 0.000 2.097 153 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 153 K C 2.189 178.744 176.600 -0.075 0.000 1.050 153 K CA 0.539 56.784 56.287 -0.071 0.000 0.938 153 K CB 0.121 32.585 32.500 -0.060 0.000 0.718 153 K HN 0.183 nan 8.250 nan 0.000 0.442 154 L N -0.591 120.572 121.223 -0.099 0.000 2.341 154 L HA 0.047 4.387 4.340 -0.001 0.000 0.214 154 L C 1.433 178.242 176.870 -0.101 0.000 1.115 154 L CA 0.690 55.475 54.840 -0.092 0.000 0.820 154 L CB -0.066 41.935 42.059 -0.097 0.000 0.944 154 L HN 0.470 nan 8.230 nan 0.000 0.452 155 G N -0.412 108.321 108.800 -0.112 0.000 2.195 155 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.246 155 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.246 155 G C 0.200 175.041 174.900 -0.098 0.000 0.984 155 G CA 0.098 45.142 45.100 -0.093 0.000 0.633 155 G HN 0.779 nan 8.290 nan 0.000 0.525 156 A N -1.709 121.026 122.820 -0.141 0.000 2.452 156 A HA 0.607 4.926 4.320 -0.001 0.000 0.294 156 A C -0.958 176.548 177.584 -0.129 0.000 1.010 156 A CA -0.425 51.547 52.037 -0.108 0.000 0.613 156 A CB -0.223 18.811 19.000 0.057 0.000 1.363 156 A HN 1.009 nan 8.150 nan 0.000 0.463 157 F N 1.472 121.504 119.950 0.137 0.000 2.619 157 F HA 0.304 4.830 4.527 -0.000 0.000 0.350 157 F C 1.683 177.721 175.800 0.396 0.000 1.259 157 F CA 0.173 58.286 58.000 0.189 0.000 1.204 157 F CB 0.412 39.547 39.000 0.224 0.000 1.556 157 F HN 0.571 nan 8.300 nan 0.000 0.650 158 R N 1.566 122.292 120.500 0.377 0.000 2.310 158 R HA 0.247 4.586 4.340 -0.001 0.000 0.202 158 R C 0.049 176.702 176.300 0.589 0.000 0.933 158 R CA 0.431 56.780 56.100 0.414 0.000 1.054 158 R CB 0.282 30.592 30.300 0.017 0.000 0.985 158 R HN 0.430 nan 8.270 nan 0.000 0.489 159 I N 0.512 121.357 120.570 0.457 0.000 2.436 159 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 159 I C -0.647 175.459 176.117 -0.018 0.000 1.010 159 I CA -0.904 60.554 61.300 0.263 0.000 1.098 159 I CB 2.046 40.120 38.000 0.124 0.000 1.266 159 I HN -0.113 nan 8.210 nan 0.000 0.434 160 A N 6.907 129.497 122.820 -0.382 0.000 2.303 160 A HA 0.771 5.091 4.320 -0.001 0.000 0.320 160 A C -1.201 176.351 177.584 -0.053 0.000 1.192 160 A CA -0.428 51.241 52.037 -0.613 0.000 0.821 160 A CB 1.168 19.322 19.000 -1.411 0.000 1.188 160 A HN 0.584 nan 8.150 nan 0.000 0.492 161 L N 3.577 124.813 121.223 0.021 0.000 2.341 161 L HA 0.755 5.095 4.340 -0.001 0.000 0.278 161 L C -1.097 175.813 176.870 0.066 0.000 1.005 161 L CA -0.335 54.562 54.840 0.095 0.000 0.818 161 L CB 2.004 44.157 42.059 0.157 0.000 1.259 161 L HN 0.405 nan 8.230 nan 0.000 0.418 162 V N 6.263 126.247 119.914 0.116 0.000 2.531 162 V HA 0.522 4.642 4.120 -0.001 0.000 0.301 162 V C -0.139 175.974 176.094 0.031 0.000 1.034 162 V CA -0.551 61.811 62.300 0.103 0.000 0.865 162 V CB 1.746 33.707 31.823 0.229 0.000 0.995 162 V HN 0.762 nan 8.190 nan 0.000 0.424 163 I N 3.096 123.683 120.570 0.029 0.000 2.562 163 I HA 0.898 5.068 4.170 -0.001 0.000 0.301 163 I C -1.155 174.972 176.117 0.016 0.000 1.003 163 I CA -0.814 60.485 61.300 -0.002 0.000 1.127 163 I CB 2.274 40.281 38.000 0.012 0.000 1.304 163 I HN 0.286 nan 8.210 nan 0.000 0.446 164 V N 4.504 124.407 119.914 -0.018 0.000 2.531 164 V HA 0.883 5.002 4.120 -0.001 0.000 0.301 164 V C 0.383 176.496 176.094 0.033 0.000 1.034 164 V CA -0.126 62.174 62.300 -0.000 0.000 0.865 164 V CB 1.231 33.036 31.823 -0.029 0.000 0.995 164 V HN 1.113 nan 8.190 nan 0.000 0.424 165 G N 1.305 110.162 108.800 0.095 0.000 2.766 165 G HA2 0.503 4.462 3.960 -0.001 0.000 0.288 165 G HA3 0.503 4.462 3.960 -0.001 0.000 0.288 165 G C -0.197 174.771 174.900 0.114 0.000 1.408 165 G CA -0.382 44.824 45.100 0.177 0.000 0.852 165 G HN 0.719 nan 8.290 nan 0.000 0.487 166 H N -0.643 118.467 119.070 0.067 0.000 2.431 166 H HA 0.150 4.706 4.556 -0.001 0.000 0.295 166 H C 1.141 176.460 175.328 -0.014 0.000 1.038 166 H CA 0.918 56.934 56.048 -0.054 0.000 1.360 166 H CB 0.386 29.998 29.762 -0.249 0.000 1.433 166 H HN 0.555 nan 8.280 nan 0.000 0.536 167 N N -0.660 118.112 118.700 0.121 0.000 3.449 167 N HA -0.004 4.735 4.740 -0.001 0.000 0.312 167 N C -0.907 174.647 175.510 0.073 0.000 1.582 167 N CA -0.458 52.641 53.050 0.082 0.000 0.850 167 N CB 0.992 39.510 38.487 0.053 0.000 1.822 167 N HN -0.152 nan 8.380 nan 0.000 0.577 168 D N 0.097 120.532 120.400 0.058 0.000 2.371 168 D HA 0.120 4.760 4.640 -0.001 0.000 0.221 168 D C 1.714 178.045 176.300 0.053 0.000 0.986 168 D CA 0.684 54.717 54.000 0.055 0.000 0.899 168 D CB -0.058 40.768 40.800 0.044 0.000 0.902 168 D HN 0.583 nan 8.370 nan 0.000 0.530 169 A N 0.361 123.211 122.820 0.051 0.000 1.978 169 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 169 A C 2.228 179.852 177.584 0.066 0.000 1.170 169 A CA 0.912 52.980 52.037 0.051 0.000 0.636 169 A CB -0.788 18.239 19.000 0.045 0.000 0.810 169 A HN 0.263 nan 8.150 nan 0.000 0.448 170 V N -0.372 119.592 119.914 0.083 0.000 2.515 170 V HA -0.169 3.951 4.120 -0.001 0.000 0.250 170 V C 2.224 178.364 176.094 0.077 0.000 1.058 170 V CA 2.091 64.448 62.300 0.095 0.000 1.064 170 V CB -0.304 31.591 31.823 0.120 0.000 0.675 170 V HN 0.592 nan 8.190 nan 0.000 0.461 171 L N -0.417 120.847 121.223 0.069 0.000 2.202 171 L HA 0.050 4.390 4.340 -0.001 0.000 0.205 171 L C 2.311 179.213 176.870 0.053 0.000 1.083 171 L CA 0.864 55.741 54.840 0.062 0.000 0.790 171 L CB -0.704 41.391 42.059 0.061 0.000 0.942 171 L HN 0.244 nan 8.230 nan 0.000 0.452 172 N N 0.574 119.303 118.700 0.049 0.000 2.272 172 N HA -0.157 4.582 4.740 -0.001 0.000 0.185 172 N C 1.310 176.844 175.510 0.040 0.000 1.014 172 N CA 1.033 54.108 53.050 0.041 0.000 0.870 172 N CB -0.380 38.129 38.487 0.037 0.000 0.975 172 N HN 0.302 nan 8.380 nan 0.000 0.433 173 N N 0.373 119.100 118.700 0.046 0.000 2.461 173 N HA 0.067 4.806 4.740 -0.001 0.000 0.188 173 N C 0.185 175.720 175.510 0.042 0.000 1.134 173 N CA 0.100 53.176 53.050 0.043 0.000 0.878 173 N CB 0.250 38.767 38.487 0.050 0.000 0.972 173 N HN 0.283 nan 8.380 nan 0.000 0.456 174 L N 1.059 122.309 121.223 0.045 0.000 2.439 174 L HA 0.144 4.484 4.340 -0.001 0.000 0.261 174 L C 0.423 177.315 176.870 0.038 0.000 1.153 174 L CA -1.026 53.841 54.840 0.045 0.000 0.808 174 L CB 0.464 42.555 42.059 0.054 0.000 1.126 174 L HN 0.103 nan 8.230 nan 0.000 0.460 175 D N 0.827 121.247 120.400 0.034 0.000 2.399 175 D HA 0.087 4.726 4.640 -0.001 0.000 0.241 175 D C -2.044 174.276 176.300 0.033 0.000 1.133 175 D CA -1.381 52.636 54.000 0.029 0.000 0.890 175 D CB 0.523 41.337 40.800 0.023 0.000 1.201 175 D HN 0.151 nan 8.370 nan 0.000 0.432 176 P HA -0.232 nan 4.420 nan 0.000 0.218 176 P C 1.083 178.406 177.300 0.037 0.000 1.154 176 P CA 1.759 64.877 63.100 0.031 0.000 0.872 176 P CB 0.013 31.728 31.700 0.025 0.000 0.790 177 S N -1.244 114.478 115.700 0.037 0.000 2.355 177 S HA -0.131 4.338 4.470 -0.001 0.000 0.222 177 S C 1.958 176.592 174.600 0.058 0.000 1.031 177 S CA 1.907 60.134 58.200 0.045 0.000 0.993 177 S CB -1.707 61.517 63.200 0.041 0.000 0.859 177 S HN 0.234 nan 8.310 nan 0.000 0.453 178 T N 2.215 116.804 114.554 0.057 0.000 2.684 178 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 178 T C 1.875 176.620 174.700 0.075 0.000 1.036 178 T CA 1.239 63.382 62.100 0.071 0.000 1.148 178 T CB -0.271 68.635 68.868 0.063 0.000 0.863 178 T HN 0.294 nan 8.240 nan 0.000 0.436 179 R N 0.516 121.053 120.500 0.062 0.000 2.103 179 R HA -0.113 4.226 4.340 -0.001 0.000 0.242 179 R C 2.733 179.071 176.300 0.062 0.000 1.142 179 R CA 1.647 57.783 56.100 0.060 0.000 0.960 179 R CB -0.766 29.563 30.300 0.048 0.000 0.858 179 R HN 0.491 nan 8.270 nan 0.000 0.439 180 G N 0.686 109.522 108.800 0.060 0.000 2.448 180 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 180 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 180 G C 1.441 176.391 174.900 0.083 0.000 1.127 180 G CA 0.592 45.728 45.100 0.059 0.000 0.766 180 G HN 0.279 nan 8.290 nan 0.000 0.552 181 I N -0.288 120.342 120.570 0.100 0.000 2.252 181 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 181 I C 2.645 178.839 176.117 0.128 0.000 1.102 181 I CA 1.014 62.387 61.300 0.122 0.000 1.385 181 I CB -0.138 37.949 38.000 0.145 0.000 1.064 181 I HN 0.170 nan 8.210 nan 0.000 0.414 182 M N 0.850 120.519 119.600 0.115 0.000 2.193 182 M HA 0.081 4.561 4.480 -0.001 0.000 0.265 182 M C 1.819 178.242 176.300 0.204 0.000 1.071 182 M CA 1.496 56.879 55.300 0.139 0.000 1.140 182 M CB -1.041 31.618 32.600 0.099 0.000 1.369 182 M HN 0.309 nan 8.290 nan 0.000 0.423 183 G N 0.700 109.561 108.800 0.103 0.000 2.674 183 G HA2 -0.509 3.451 3.960 -0.001 0.000 0.367 183 G HA3 -0.509 3.451 3.960 -0.001 0.000 0.367 183 G C 1.305 176.170 174.900 -0.057 0.000 1.087 183 G CA 1.540 46.654 45.100 0.023 0.000 0.898 183 G HN 0.489 nan 8.290 nan 0.000 0.652 184 K N -0.298 119.959 120.400 -0.239 0.000 2.057 184 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 184 K C 1.701 178.137 176.600 -0.273 0.000 1.049 184 K CA 1.370 57.443 56.287 -0.357 0.000 0.931 184 K CB -0.242 31.863 32.500 -0.659 0.000 0.714 184 K HN 0.558 nan 8.250 nan 0.000 0.440 185 Y N 1.208 121.498 120.300 -0.017 0.000 3.267 185 Y HA 0.035 4.584 4.550 -0.001 0.000 0.381 185 Y C -0.314 175.592 175.900 0.009 0.000 1.023 185 Y CA -0.596 57.494 58.100 -0.017 0.000 2.048 185 Y CB -0.441 37.990 38.460 -0.048 0.000 2.239 185 Y HN -0.231 nan 8.280 nan 0.000 0.410 186 V N 2.748 122.719 119.914 0.094 0.000 2.370 186 V HA 0.292 4.411 4.120 -0.001 0.000 0.283 186 V C 0.074 176.226 176.094 0.096 0.000 1.023 186 V CA -0.935 61.424 62.300 0.100 0.000 0.857 186 V CB 1.541 33.406 31.823 0.069 0.000 0.985 186 V HN 0.267 nan 8.190 nan 0.000 0.443 187 I N 5.810 126.468 120.570 0.146 0.000 2.354 187 I HA 0.487 4.657 4.170 -0.001 0.000 0.286 187 I C 0.261 176.490 176.117 0.187 0.000 1.007 187 I CA -0.428 60.946 61.300 0.124 0.000 1.167 187 I CB 1.142 39.237 38.000 0.158 0.000 1.320 187 I HN 0.475 nan 8.210 nan 0.000 0.458 188 R N 5.354 125.876 120.500 0.037 0.000 2.368 188 R HA 0.537 4.877 4.340 -0.001 0.000 0.302 188 R C -1.358 174.921 176.300 -0.035 0.000 1.002 188 R CA -0.543 55.618 56.100 0.101 0.000 0.929 188 R CB 1.497 31.823 30.300 0.044 0.000 1.073 188 R HN 0.345 nan 8.270 nan 0.000 0.464 189 F N 1.465 121.411 119.950 -0.007 0.000 2.434 189 F HA 0.178 4.704 4.527 -0.001 0.000 0.367 189 F C 0.599 176.332 175.800 -0.112 0.000 1.093 189 F CA -0.646 57.321 58.000 -0.055 0.000 1.085 189 F CB 1.355 40.335 39.000 -0.033 0.000 1.322 189 F HN 0.451 nan 8.300 nan 0.000 0.452 190 S N 2.676 118.354 115.700 -0.037 0.000 2.603 190 S HA 0.564 5.034 4.470 -0.001 0.000 0.268 190 S C -2.761 171.751 174.600 -0.147 0.000 1.317 190 S CA -1.489 56.677 58.200 -0.056 0.000 1.012 190 S CB 0.814 63.987 63.200 -0.045 0.000 0.926 190 S HN 0.206 nan 8.310 nan 0.000 0.539 191 P HA 0.084 nan 4.420 nan 0.000 0.262 191 P C -0.764 176.496 177.300 -0.067 0.000 1.182 191 P CA 0.194 63.247 63.100 -0.077 0.000 0.761 191 P CB -0.149 31.544 31.700 -0.012 0.000 0.795 192 Y N 0.823 121.154 120.300 0.052 0.000 2.578 192 Y HA 0.070 4.619 4.550 -0.001 0.000 0.339 192 Y C 1.988 177.894 175.900 0.009 0.000 1.231 192 Y CA 0.043 58.160 58.100 0.029 0.000 1.461 192 Y CB 0.184 38.671 38.460 0.045 0.000 1.323 192 Y HN 0.351 nan 8.280 nan 0.000 0.590 193 T N -1.024 113.621 114.554 0.151 0.000 2.788 193 T HA 0.204 4.553 4.350 -0.001 0.000 0.280 193 T C 0.941 175.691 174.700 0.084 0.000 0.984 193 T CA -0.788 61.358 62.100 0.076 0.000 0.972 193 T CB 0.981 69.862 68.868 0.023 0.000 1.039 193 T HN 0.663 nan 8.240 nan 0.000 0.530 194 K N 0.257 120.698 120.400 0.068 0.000 2.063 194 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 194 K C 1.886 178.544 176.600 0.098 0.000 1.048 194 K CA 1.766 58.104 56.287 0.085 0.000 0.928 194 K CB -0.251 32.293 32.500 0.073 0.000 0.713 194 K HN 0.553 nan 8.250 nan 0.000 0.442 195 D N 0.962 121.393 120.400 0.052 0.000 2.117 195 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 195 D C 2.024 178.378 176.300 0.089 0.000 0.987 195 D CA 1.209 55.245 54.000 0.061 0.000 0.829 195 D CB -0.099 40.705 40.800 0.006 0.000 0.961 195 D HN 0.273 nan 8.370 nan 0.000 0.460 196 Q N -0.177 119.586 119.800 -0.062 0.000 2.079 196 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 196 Q C 2.249 178.225 176.000 -0.040 0.000 0.974 196 Q CA 0.550 56.225 55.803 -0.214 0.000 0.840 196 Q CB 0.133 28.708 28.738 -0.271 0.000 0.898 196 Q HN 0.256 nan 8.270 nan 0.000 0.430 197 I N 0.343 120.918 120.570 0.009 0.000 2.208 197 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 197 I C 2.201 178.345 176.117 0.045 0.000 1.097 197 I CA 1.354 62.647 61.300 -0.011 0.000 1.363 197 I CB -1.040 36.997 38.000 0.061 0.000 1.051 197 I HN 0.213 nan 8.210 nan 0.000 0.413 198 F N 2.455 122.411 119.950 0.010 0.000 2.091 198 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 198 F C 2.236 178.063 175.800 0.044 0.000 1.103 198 F CA 1.969 59.992 58.000 0.039 0.000 1.228 198 F CB -0.246 38.787 39.000 0.055 0.000 0.984 198 F HN 0.106 nan 8.300 nan 0.000 0.477 199 D N 0.683 121.200 120.400 0.196 0.000 2.117 199 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 199 D C 2.461 178.723 176.300 -0.063 0.000 0.987 199 D CA 1.660 55.718 54.000 0.096 0.000 0.829 199 D CB -0.424 40.568 40.800 0.320 0.000 0.961 199 D HN 0.388 nan 8.370 nan 0.000 0.460 200 I N 0.654 121.191 120.570 -0.056 0.000 2.208 200 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 200 I C 2.327 178.359 176.117 -0.142 0.000 1.097 200 I CA 0.819 62.052 61.300 -0.111 0.000 1.363 200 I CB -0.132 37.757 38.000 -0.185 0.000 1.051 200 I HN -0.015 nan 8.210 nan 0.000 0.413 201 L N -0.377 120.740 121.223 -0.176 0.000 2.156 201 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 201 L C 2.480 179.185 176.870 -0.276 0.000 1.095 201 L CA 0.539 55.267 54.840 -0.186 0.000 0.770 201 L CB -0.451 41.513 42.059 -0.159 0.000 0.914 201 L HN 0.286 nan 8.230 nan 0.000 0.439 202 L N 0.050 121.037 121.223 -0.394 0.000 2.056 202 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 202 L C 1.996 178.750 176.870 -0.193 0.000 1.078 202 L CA 1.829 56.464 54.840 -0.342 0.000 0.749 202 L CB -0.643 41.165 42.059 -0.419 0.000 0.901 202 L HN 0.154 nan 8.230 nan 0.000 0.433 203 D N -0.578 119.733 120.400 -0.149 0.000 2.104 203 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 203 D C 2.248 178.462 176.300 -0.143 0.000 0.994 203 D CA 0.959 54.898 54.000 -0.102 0.000 0.830 203 D CB -0.092 40.668 40.800 -0.068 0.000 0.959 203 D HN 0.241 nan 8.370 nan 0.000 0.452 204 R N 0.626 121.010 120.500 -0.194 0.000 2.096 204 R HA 0.030 4.370 4.340 -0.001 0.000 0.235 204 R C 2.147 178.282 176.300 -0.275 0.000 1.127 204 R CA 1.005 56.914 56.100 -0.320 0.000 0.968 204 R CB -0.868 29.229 30.300 -0.338 0.000 0.861 204 R HN 0.163 nan 8.270 nan 0.000 0.440 205 A N 1.519 124.181 122.820 -0.263 0.000 1.898 205 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 205 A C 2.093 179.499 177.584 -0.295 0.000 1.181 205 A CA 1.291 53.055 52.037 -0.455 0.000 0.620 205 A CB -0.251 18.054 19.000 -1.160 0.000 0.819 205 A HN 0.225 nan 8.150 nan 0.000 0.442 206 K N -0.290 120.023 120.400 -0.144 0.000 2.097 206 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 206 K C 2.114 178.718 176.600 0.006 0.000 1.049 206 K CA 1.208 57.518 56.287 0.039 0.000 0.933 206 K CB -0.242 32.287 32.500 0.050 0.000 0.717 206 K HN 0.441 nan 8.250 nan 0.000 0.442 207 A N 0.260 123.038 122.820 -0.070 0.000 2.021 207 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 207 A C 2.062 179.586 177.584 -0.101 0.000 1.163 207 A CA 1.350 53.341 52.037 -0.077 0.000 0.676 207 A CB -0.087 18.843 19.000 -0.116 0.000 0.818 207 A HN 0.398 nan 8.150 nan 0.000 0.453 208 G N -1.319 107.410 108.800 -0.120 0.000 2.848 208 G HA2 0.431 4.390 3.960 -0.001 0.000 0.213 208 G HA3 0.431 4.390 3.960 -0.001 0.000 0.213 208 G C 0.387 175.415 174.900 0.212 0.000 1.101 208 G CA -0.131 44.969 45.100 0.001 0.000 0.778 208 G HN 0.293 nan 8.290 nan 0.000 0.536 209 L N 0.766 122.092 121.223 0.173 0.000 2.334 209 L HA 0.729 5.069 4.340 -0.001 0.000 0.270 209 L C 0.477 177.477 176.870 0.216 0.000 1.018 209 L CA -1.312 53.647 54.840 0.198 0.000 0.811 209 L CB 1.884 44.042 42.059 0.165 0.000 1.271 209 L HN 0.022 nan 8.230 nan 0.000 0.443 210 A N 0.888 123.827 122.820 0.198 0.000 2.477 210 A HA 0.097 4.417 4.320 -0.001 0.000 0.246 210 A C 0.211 177.916 177.584 0.203 0.000 1.078 210 A CA -0.140 51.995 52.037 0.164 0.000 0.770 210 A CB 0.049 19.114 19.000 0.109 0.000 1.011 210 A HN 0.788 nan 8.150 nan 0.000 0.494 211 E N 0.876 121.159 120.200 0.139 0.000 2.502 211 E HA 0.228 4.577 4.350 -0.001 0.000 0.261 211 E C 1.357 177.958 176.600 0.002 0.000 0.974 211 E CA 1.249 57.691 56.400 0.070 0.000 0.936 211 E CB 0.069 29.798 29.700 0.048 0.000 0.926 211 E HN 1.413 nan 8.360 nan 0.000 0.459 212 G N 2.796 111.518 108.800 -0.130 0.000 2.184 212 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 212 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 212 G C 0.791 175.691 174.900 0.001 0.000 0.975 212 G CA 0.832 45.871 45.100 -0.102 0.000 0.642 212 G HN 0.704 nan 8.290 nan 0.000 0.536 213 S N -0.843 114.883 115.700 0.043 0.000 2.558 213 S HA 0.506 4.975 4.470 -0.001 0.000 0.217 213 S C 0.572 175.315 174.600 0.239 0.000 0.975 213 S CA 0.753 59.075 58.200 0.204 0.000 0.912 213 S CB -0.163 63.158 63.200 0.202 0.000 0.776 213 S HN 1.613 nan 8.310 nan 0.000 0.526 214 Y N 0.388 120.750 120.300 0.102 0.000 2.524 214 Y HA 0.821 5.371 4.550 -0.001 0.000 0.347 214 Y C -0.475 175.465 175.900 0.067 0.000 1.005 214 Y CA -1.225 56.923 58.100 0.080 0.000 1.025 214 Y CB 0.942 39.443 38.460 0.069 0.000 1.275 214 Y HN 0.087 nan 8.280 nan 0.000 0.460 215 S N 0.624 116.395 115.700 0.119 0.000 2.664 215 S HA 0.390 4.859 4.470 -0.001 0.000 0.304 215 S C 0.239 174.973 174.600 0.223 0.000 1.099 215 S CA -0.697 57.539 58.200 0.059 0.000 1.003 215 S CB 1.924 65.152 63.200 0.047 0.000 1.092 215 S HN 0.867 nan 8.310 nan 0.000 0.525 216 E N 0.451 120.786 120.200 0.226 0.000 2.110 216 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 216 E C 0.829 177.656 176.600 0.379 0.000 0.988 216 E CA 1.304 57.932 56.400 0.381 0.000 0.804 216 E CB -0.153 29.762 29.700 0.358 0.000 0.745 216 E HN 0.638 nan 8.360 nan 0.000 0.458 217 D N 0.772 121.331 120.400 0.265 0.000 2.123 217 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 217 D C 1.888 178.361 176.300 0.288 0.000 0.992 217 D CA 0.728 54.917 54.000 0.315 0.000 0.833 217 D CB -0.136 40.836 40.800 0.287 0.000 0.954 217 D HN 0.123 nan 8.370 nan 0.000 0.455 218 I N 0.749 121.448 120.570 0.215 0.000 2.208 218 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 218 I C 2.412 178.642 176.117 0.189 0.000 1.097 218 I CA 0.840 62.237 61.300 0.162 0.000 1.363 218 I CB -0.723 37.368 38.000 0.152 0.000 1.051 218 I HN 0.095 nan 8.210 nan 0.000 0.413 219 L N -0.109 121.266 121.223 0.252 0.000 2.056 219 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 219 L C 2.608 179.686 176.870 0.347 0.000 1.078 219 L CA 1.224 56.196 54.840 0.220 0.000 0.749 219 L CB -0.681 41.434 42.059 0.093 0.000 0.901 219 L HN 0.297 nan 8.230 nan 0.000 0.433 220 Q N -0.402 119.686 119.800 0.481 0.000 2.124 220 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 220 Q C 2.250 178.445 176.000 0.324 0.000 0.977 220 Q CA 1.703 57.755 55.803 0.413 0.000 0.850 220 Q CB -0.253 28.669 28.738 0.307 0.000 0.901 220 Q HN 0.504 nan 8.270 nan 0.000 0.429 221 M N 0.502 120.257 119.600 0.258 0.000 2.117 221 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 221 M C 1.831 178.185 176.300 0.090 0.000 1.065 221 M CA 1.619 56.977 55.300 0.097 0.000 1.114 221 M CB 0.033 32.597 32.600 -0.059 0.000 1.361 221 M HN 0.213 nan 8.290 nan 0.000 0.408 222 I N 0.300 120.933 120.570 0.105 0.000 2.353 222 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 222 I C 2.658 178.838 176.117 0.105 0.000 1.119 222 I CA 0.972 62.322 61.300 0.084 0.000 1.417 222 I CB -0.637 37.407 38.000 0.073 0.000 1.078 222 I HN 0.364 nan 8.210 nan 0.000 0.421 223 A N 0.532 123.443 122.820 0.151 0.000 1.940 223 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 223 A C 1.893 179.558 177.584 0.134 0.000 1.176 223 A CA 2.163 54.295 52.037 0.159 0.000 0.631 223 A CB -0.563 18.583 19.000 0.243 0.000 0.814 223 A HN 0.331 nan 8.150 nan 0.000 0.446 224 D N -0.477 120.009 120.400 0.143 0.000 2.269 224 D HA -0.004 4.635 4.640 -0.001 0.000 0.208 224 D C 1.680 178.034 176.300 0.090 0.000 0.963 224 D CA 0.677 54.751 54.000 0.123 0.000 0.864 224 D CB -0.170 40.729 40.800 0.166 0.000 0.936 224 D HN 0.548 nan 8.370 nan 0.000 0.505 225 I N 0.297 120.915 120.570 0.079 0.000 2.584 225 I HA -0.140 4.030 4.170 -0.001 0.000 0.255 225 I C 2.069 178.225 176.117 0.065 0.000 1.145 225 I CA 1.206 62.542 61.300 0.060 0.000 1.462 225 I CB 0.071 38.099 38.000 0.047 0.000 1.102 225 I HN 0.045 nan 8.210 nan 0.000 0.433 226 T N -2.590 112.009 114.554 0.075 0.000 2.978 226 T HA 0.230 4.579 4.350 -0.001 0.000 0.248 226 T C 1.133 175.887 174.700 0.089 0.000 1.018 226 T CA 0.066 62.212 62.100 0.078 0.000 1.026 226 T CB -0.341 68.574 68.868 0.078 0.000 1.032 226 T HN 0.199 nan 8.240 nan 0.000 0.485 227 G N 1.222 110.079 108.800 0.095 0.000 2.527 227 G HA2 0.543 4.502 3.960 -0.001 0.000 0.248 227 G HA3 0.543 4.502 3.960 -0.001 0.000 0.248 227 G C -0.090 174.859 174.900 0.082 0.000 1.231 227 G CA -0.313 44.849 45.100 0.103 0.000 0.838 227 G HN 0.669 nan 8.290 nan 0.000 0.570 228 A N 0.980 123.849 122.820 0.080 0.000 2.331 228 A HA 0.453 4.773 4.320 -0.001 0.000 0.283 228 A C 1.058 178.669 177.584 0.044 0.000 1.142 228 A CA -0.296 51.774 52.037 0.054 0.000 0.812 228 A CB 1.196 20.223 19.000 0.046 0.000 1.074 228 A HN 0.777 nan 8.150 nan 0.000 0.497 229 Q N 1.479 121.300 119.800 0.035 0.000 2.187 229 Q HA 0.027 4.366 4.340 -0.001 0.000 0.199 229 Q C 0.236 176.250 176.000 0.023 0.000 0.957 229 Q CA 1.667 57.487 55.803 0.029 0.000 0.857 229 Q CB 0.267 29.020 28.738 0.026 0.000 0.929 229 Q HN 0.699 nan 8.270 nan 0.000 0.453 230 T N 1.008 115.574 114.554 0.020 0.000 2.863 230 T HA 0.280 4.630 4.350 -0.001 0.000 0.285 230 T C -2.291 172.416 174.700 0.013 0.000 1.009 230 T CA -1.788 60.321 62.100 0.015 0.000 0.989 230 T CB 1.672 70.548 68.868 0.012 0.000 1.004 230 T HN -0.038 nan 8.240 nan 0.000 0.455 231 P HA -0.036 nan 4.420 nan 0.000 0.217 231 P C 0.722 178.023 177.300 0.003 0.000 1.151 231 P CA 0.774 63.877 63.100 0.004 0.000 0.849 231 P CB 0.256 31.957 31.700 0.002 0.000 0.787 232 L N -0.165 121.060 121.223 0.004 0.000 2.978 232 L HA 0.124 4.463 4.340 -0.001 0.000 0.239 232 L C 0.443 177.314 176.870 0.002 0.000 1.293 232 L CA 0.401 55.242 54.840 0.002 0.000 1.085 232 L CB -0.746 41.314 42.059 0.001 0.000 1.432 232 L HN -0.014 nan 8.230 nan 0.000 0.512 233 D N -0.259 120.145 120.400 0.006 0.000 2.741 233 D HA 0.007 4.646 4.640 -0.001 0.000 0.233 233 D C 1.083 177.387 176.300 0.008 0.000 1.160 233 D CA -0.003 54.002 54.000 0.009 0.000 1.003 233 D CB 0.587 41.397 40.800 0.017 0.000 1.064 233 D HN 0.025 nan 8.370 nan 0.000 0.503 234 T N 0.744 115.297 114.554 -0.002 0.000 3.085 234 T HA -0.035 4.315 4.350 -0.001 0.000 0.263 234 T C 1.399 176.088 174.700 -0.018 0.000 1.127 234 T CA 0.372 62.465 62.100 -0.013 0.000 1.103 234 T CB 0.069 68.926 68.868 -0.019 0.000 0.921 234 T HN 0.318 nan 8.240 nan 0.000 0.510 235 N N 0.868 119.564 118.700 -0.007 0.000 2.463 235 N HA 0.102 4.842 4.740 -0.001 0.000 0.181 235 N C 0.958 176.479 175.510 0.018 0.000 1.078 235 N CA 0.466 53.516 53.050 0.000 0.000 0.902 235 N CB 0.406 38.897 38.487 0.006 0.000 0.970 235 N HN 0.448 nan 8.380 nan 0.000 0.451 236 R N -1.479 119.036 120.500 0.025 0.000 3.151 236 R HA 0.528 4.868 4.340 -0.001 0.000 0.231 236 R C 0.434 176.768 176.300 0.056 0.000 1.511 236 R CA -0.253 55.874 56.100 0.045 0.000 1.047 236 R CB 0.734 31.063 30.300 0.050 0.000 1.565 236 R HN 0.008 nan 8.270 nan 0.000 0.513 237 G N 1.170 110.025 108.800 0.092 0.000 2.132 237 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.228 237 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.228 237 G C -0.648 174.371 174.900 0.198 0.000 1.000 237 G CA 0.276 45.461 45.100 0.141 0.000 0.693 237 G HN 0.540 nan 8.290 nan 0.000 0.515 238 D N 0.477 120.973 120.400 0.159 0.000 2.428 238 D HA 0.655 5.294 4.640 -0.001 0.000 0.221 238 D C 1.382 177.785 176.300 0.171 0.000 1.123 238 D CA 0.288 54.382 54.000 0.156 0.000 0.869 238 D CB 0.764 41.614 40.800 0.084 0.000 1.032 238 D HN 0.335 nan 8.370 nan 0.000 0.506 239 A N 4.782 127.747 122.820 0.242 0.000 2.015 239 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 239 A C 2.092 179.727 177.584 0.084 0.000 1.163 239 A CA 0.991 53.097 52.037 0.115 0.000 0.646 239 A CB -0.248 18.774 19.000 0.036 0.000 0.806 239 A HN 0.628 nan 8.150 nan 0.000 0.448 240 R N -0.621 119.939 120.500 0.099 0.000 2.081 240 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 240 R C 1.962 178.300 176.300 0.063 0.000 1.131 240 R CA 1.713 57.856 56.100 0.071 0.000 0.960 240 R CB -0.431 29.907 30.300 0.063 0.000 0.856 240 R HN 0.399 nan 8.270 nan 0.000 0.436 241 L N 0.781 122.041 121.223 0.062 0.000 2.083 241 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 241 L C 2.254 179.157 176.870 0.056 0.000 1.083 241 L CA 2.060 56.931 54.840 0.051 0.000 0.752 241 L CB -0.526 41.562 42.059 0.048 0.000 0.899 241 L HN 0.301 nan 8.230 nan 0.000 0.433 242 A N -0.338 122.519 122.820 0.062 0.000 1.873 242 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 242 A C 2.249 179.873 177.584 0.067 0.000 1.186 242 A CA 1.938 54.010 52.037 0.058 0.000 0.616 242 A CB -0.813 18.217 19.000 0.050 0.000 0.823 242 A HN 0.465 nan 8.150 nan 0.000 0.442 243 I N -0.098 120.517 120.570 0.076 0.000 2.226 243 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 243 I C 2.279 178.494 176.117 0.164 0.000 1.100 243 I CA 1.748 63.124 61.300 0.128 0.000 1.374 243 I CB -0.329 37.733 38.000 0.103 0.000 1.057 243 I HN 0.356 nan 8.210 nan 0.000 0.413 244 D N 1.289 121.760 120.400 0.119 0.000 2.144 244 D HA -0.178 4.462 4.640 -0.001 0.000 0.199 244 D C 2.099 178.451 176.300 0.087 0.000 0.984 244 D CA 1.527 55.599 54.000 0.121 0.000 0.834 244 D CB -0.059 40.787 40.800 0.078 0.000 0.955 244 D HN 0.331 nan 8.370 nan 0.000 0.465 245 I N -0.172 120.432 120.570 0.056 0.000 2.353 245 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 245 I C 2.276 178.401 176.117 0.012 0.000 1.119 245 I CA 0.268 61.583 61.300 0.025 0.000 1.417 245 I CB -0.167 37.847 38.000 0.023 0.000 1.078 245 I HN 0.117 nan 8.210 nan 0.000 0.421 246 L N 0.382 121.625 121.223 0.033 0.000 1.989 246 L HA -0.287 4.052 4.340 -0.001 0.000 0.211 246 L C 2.502 179.313 176.870 -0.099 0.000 1.071 246 L CA 2.057 56.897 54.840 0.000 0.000 0.749 246 L CB -1.046 41.050 42.059 0.062 0.000 0.890 246 L HN 0.230 nan 8.230 nan 0.000 0.431 247 Y N 0.577 120.699 120.300 -0.297 0.000 2.145 247 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 247 Y C 2.723 178.458 175.900 -0.275 0.000 1.145 247 Y CA 1.924 59.677 58.100 -0.578 0.000 1.148 247 Y CB -0.331 37.838 38.460 -0.485 0.000 0.981 247 Y HN 0.187 nan 8.280 nan 0.000 0.507 248 R N -0.675 119.707 120.500 -0.196 0.000 2.096 248 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 248 R C 2.406 178.626 176.300 -0.135 0.000 1.127 248 R CA 1.529 57.515 56.100 -0.190 0.000 0.968 248 R CB -0.343 29.910 30.300 -0.079 0.000 0.861 248 R HN 0.249 nan 8.270 nan 0.000 0.440 249 S N 0.602 116.238 115.700 -0.107 0.000 2.383 249 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 249 S C 2.059 176.599 174.600 -0.100 0.000 1.026 249 S CA 1.052 59.205 58.200 -0.080 0.000 0.981 249 S CB -0.077 63.098 63.200 -0.042 0.000 0.818 249 S HN 0.461 nan 8.310 nan 0.000 0.472 250 A N 0.672 123.410 122.820 -0.138 0.000 1.902 250 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 250 A C 1.985 179.482 177.584 -0.145 0.000 1.181 250 A CA 1.554 53.515 52.037 -0.126 0.000 0.623 250 A CB -0.938 17.953 19.000 -0.182 0.000 0.818 250 A HN 0.569 nan 8.150 nan 0.000 0.443 251 Y N 0.561 120.668 120.300 -0.322 0.000 2.242 251 Y HA 0.000 4.550 4.550 -0.001 0.000 0.291 251 Y C 2.597 178.379 175.900 -0.196 0.000 1.137 251 Y CA 0.957 58.874 58.100 -0.305 0.000 1.181 251 Y CB -0.482 37.697 38.460 -0.468 0.000 0.989 251 Y HN 0.305 nan 8.280 nan 0.000 0.527 252 A N 0.545 123.217 122.820 -0.246 0.000 1.877 252 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 252 A C 2.444 179.879 177.584 -0.248 0.000 1.186 252 A CA 1.945 53.834 52.037 -0.246 0.000 0.620 252 A CB -1.511 17.419 19.000 -0.116 0.000 0.822 252 A HN 0.581 nan 8.150 nan 0.000 0.443 253 A N -0.773 121.939 122.820 -0.180 0.000 1.902 253 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 253 A C 2.232 179.704 177.584 -0.187 0.000 1.181 253 A CA 1.919 53.873 52.037 -0.138 0.000 0.623 253 A CB -0.621 18.334 19.000 -0.075 0.000 0.818 253 A HN 0.684 nan 8.150 nan 0.000 0.443 254 Q N -0.712 118.942 119.800 -0.244 0.000 2.046 254 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 254 Q C 2.316 178.132 176.000 -0.306 0.000 0.975 254 Q CA 1.707 57.366 55.803 -0.240 0.000 0.836 254 Q CB -0.258 28.355 28.738 -0.208 0.000 0.896 254 Q HN 0.796 nan 8.270 nan 0.000 0.428 255 Q N 0.355 119.845 119.800 -0.517 0.000 2.234 255 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 255 Q C 0.659 176.510 176.000 -0.248 0.000 0.980 255 Q CA 1.632 57.160 55.803 -0.458 0.000 0.869 255 Q CB -0.123 28.213 28.738 -0.670 0.000 0.912 255 Q HN 0.504 nan 8.270 nan 0.000 0.436 256 N N -0.733 117.844 118.700 -0.205 0.000 2.449 256 N HA 0.060 4.799 4.740 -0.001 0.000 0.191 256 N C 0.355 175.799 175.510 -0.110 0.000 1.161 256 N CA 0.316 53.287 53.050 -0.131 0.000 0.863 256 N CB 0.142 38.566 38.487 -0.105 0.000 0.980 256 N HN 0.470 nan 8.380 nan 0.000 0.458 257 G N 1.055 109.782 108.800 -0.122 0.000 2.179 257 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 257 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 257 G C 0.158 174.995 174.900 -0.104 0.000 1.010 257 G CA 0.034 45.074 45.100 -0.101 0.000 0.736 257 G HN 0.328 nan 8.290 nan 0.000 0.513 258 R N -0.469 119.962 120.500 -0.116 0.000 2.500 258 R HA 0.440 4.779 4.340 -0.001 0.000 0.275 258 R C 1.236 177.428 176.300 -0.180 0.000 1.051 258 R CA -0.531 55.493 56.100 -0.127 0.000 1.088 258 R CB 0.434 30.680 30.300 -0.091 0.000 1.063 258 R HN 0.053 nan 8.270 nan 0.000 0.511 259 K N 1.546 121.757 120.400 -0.316 0.000 2.361 259 K HA 0.106 4.426 4.320 -0.001 0.000 0.194 259 K C 0.047 176.358 176.600 -0.482 0.000 1.032 259 K CA 0.613 56.637 56.287 -0.437 0.000 1.048 259 K CB 0.412 32.498 32.500 -0.690 0.000 0.842 259 K HN 0.543 nan 8.250 nan 0.000 0.526 260 H N -0.207 118.861 119.070 -0.005 0.000 2.961 260 H HA 0.349 4.904 4.556 -0.001 0.000 0.371 260 H C -0.082 175.254 175.328 0.013 0.000 1.190 260 H CA -0.920 55.136 56.048 0.013 0.000 1.138 260 H CB 1.471 31.237 29.762 0.007 0.000 1.816 260 H HN -0.176 nan 8.280 nan 0.000 0.551 261 I N 1.634 122.303 120.570 0.164 0.000 2.556 261 I HA 0.266 4.435 4.170 -0.001 0.000 0.284 261 I C 0.815 176.988 176.117 0.092 0.000 1.114 261 I CA -0.053 61.301 61.300 0.091 0.000 1.418 261 I CB 0.649 38.707 38.000 0.096 0.000 1.394 261 I HN 0.544 nan 8.210 nan 0.000 0.552 262 A N 8.188 131.041 122.820 0.056 0.000 2.299 262 A HA 0.615 4.934 4.320 -0.001 0.000 0.332 262 A C -1.962 175.639 177.584 0.027 0.000 1.131 262 A CA -1.602 50.469 52.037 0.057 0.000 0.844 262 A CB 0.737 19.775 19.000 0.063 0.000 1.251 262 A HN 0.479 nan 8.150 nan 0.000 0.486 263 P HA -0.153 nan 4.420 nan 0.000 0.216 263 P C 1.130 178.413 177.300 -0.029 0.000 1.150 263 P CA 1.168 64.254 63.100 -0.023 0.000 0.837 263 P CB 0.288 31.959 31.700 -0.049 0.000 0.786 264 E N -0.279 119.909 120.200 -0.020 0.000 2.077 264 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 264 E C 1.670 178.254 176.600 -0.027 0.000 0.989 264 E CA 1.106 57.489 56.400 -0.028 0.000 0.800 264 E CB -0.932 28.757 29.700 -0.019 0.000 0.746 264 E HN 0.294 nan 8.360 nan 0.000 0.452 265 D N 0.173 120.560 120.400 -0.022 0.000 2.149 265 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 265 D C 2.089 178.371 176.300 -0.030 0.000 1.001 265 D CA 0.999 54.980 54.000 -0.032 0.000 0.849 265 D CB -0.221 40.560 40.800 -0.031 0.000 0.939 265 D HN 0.064 nan 8.370 nan 0.000 0.449 266 V N 1.092 120.993 119.914 -0.022 0.000 2.307 266 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 266 V C 2.516 178.595 176.094 -0.024 0.000 1.045 266 V CA 1.530 63.818 62.300 -0.019 0.000 1.024 266 V CB -0.339 31.476 31.823 -0.013 0.000 0.651 266 V HN 0.135 nan 8.190 nan 0.000 0.449 267 R N 0.117 120.598 120.500 -0.031 0.000 2.073 267 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 267 R C 2.417 178.700 176.300 -0.029 0.000 1.134 267 R CA 1.183 57.264 56.100 -0.032 0.000 0.952 267 R CB -0.380 29.897 30.300 -0.039 0.000 0.850 267 R HN 0.393 nan 8.270 nan 0.000 0.433 268 K N 0.464 120.846 120.400 -0.030 0.000 2.097 268 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 268 K C 2.165 178.747 176.600 -0.031 0.000 1.049 268 K CA 1.338 57.607 56.287 -0.031 0.000 0.933 268 K CB -0.210 32.271 32.500 -0.032 0.000 0.717 268 K HN 0.073 nan 8.250 nan 0.000 0.442 269 S N 0.952 116.633 115.700 -0.031 0.000 2.387 269 S HA -0.100 4.369 4.470 -0.001 0.000 0.226 269 S C 2.072 176.655 174.600 -0.028 0.000 1.026 269 S CA 1.231 59.412 58.200 -0.031 0.000 0.972 269 S CB -0.157 63.024 63.200 -0.032 0.000 0.814 269 S HN 0.379 nan 8.310 nan 0.000 0.477 270 S N 1.444 117.130 115.700 -0.022 0.000 2.383 270 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 270 S C 1.831 176.411 174.600 -0.033 0.000 1.030 270 S CA 1.533 59.722 58.200 -0.019 0.000 1.002 270 S CB -0.214 62.980 63.200 -0.009 0.000 0.829 270 S HN 0.359 nan 8.310 nan 0.000 0.467 271 K N 0.862 121.241 120.400 -0.035 0.000 2.288 271 K HA 0.089 4.409 4.320 -0.001 0.000 0.201 271 K C 1.902 178.463 176.600 -0.066 0.000 1.048 271 K CA 0.957 57.218 56.287 -0.044 0.000 0.956 271 K CB -0.132 32.349 32.500 -0.030 0.000 0.746 271 K HN 0.218 nan 8.250 nan 0.000 0.461 272 E N -0.367 119.798 120.200 -0.058 0.000 2.150 272 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 272 E C 1.252 177.799 176.600 -0.088 0.000 0.985 272 E CA 0.821 57.183 56.400 -0.064 0.000 0.814 272 E CB 0.208 29.881 29.700 -0.046 0.000 0.752 272 E HN 0.105 nan 8.360 nan 0.000 0.466 273 V N -0.118 119.742 119.914 -0.090 0.000 3.502 273 V HA 0.213 4.333 4.120 -0.001 0.000 0.288 273 V C 0.313 176.320 176.094 -0.145 0.000 1.461 273 V CA 0.150 62.391 62.300 -0.100 0.000 1.029 273 V CB 0.747 32.541 31.823 -0.049 0.000 0.843 273 V HN -0.013 nan 8.190 nan 0.000 0.438 274 L N -1.607 119.519 121.223 -0.161 0.000 2.359 274 L HA 0.561 4.900 4.340 -0.001 0.000 0.256 274 L C -1.089 175.649 176.870 -0.219 0.000 1.026 274 L CA -0.865 53.879 54.840 -0.159 0.000 0.828 274 L CB 2.555 44.602 42.059 -0.020 0.000 1.406 274 L HN -0.014 nan 8.230 nan 0.000 0.413 275 F N 0.209 120.159 119.950 -0.000 0.000 2.443 275 F HA 0.373 4.899 4.527 -0.001 0.000 0.353 275 F C 1.194 176.991 175.800 -0.005 0.000 1.101 275 F CA 0.217 58.215 58.000 -0.003 0.000 1.226 275 F CB 0.867 39.865 39.000 -0.003 0.000 1.140 275 F HN 0.473 nan 8.300 nan 0.000 0.557 276 G N 2.678 111.572 108.800 0.157 0.000 2.928 276 G HA2 0.411 4.371 3.960 -0.001 0.000 0.163 276 G HA3 0.411 4.371 3.960 -0.001 0.000 0.163 276 G C -0.437 174.511 174.900 0.082 0.000 1.573 276 G CA -0.661 44.489 45.100 0.083 0.000 1.084 276 G HN 0.502 nan 8.290 nan 0.000 0.569 277 I N 1.103 121.700 120.570 0.045 0.000 2.331 277 I HA 0.240 4.410 4.170 -0.001 0.000 0.292 277 I C 0.606 176.738 176.117 0.025 0.000 0.998 277 I CA -0.371 60.945 61.300 0.027 0.000 1.267 277 I CB 1.806 39.811 38.000 0.007 0.000 1.386 277 I HN 0.432 nan 8.210 nan 0.000 0.476 278 S N 3.871 119.581 115.700 0.016 0.000 2.580 278 S HA 0.111 4.580 4.470 -0.001 0.000 0.274 278 S C 0.924 175.524 174.600 -0.001 0.000 1.329 278 S CA -0.518 57.688 58.200 0.009 0.000 1.036 278 S CB 1.447 64.643 63.200 -0.008 0.000 0.919 278 S HN 0.792 nan 8.310 nan 0.000 0.515 279 E N 1.420 121.619 120.200 -0.001 0.000 2.204 279 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 279 E C 1.855 178.447 176.600 -0.012 0.000 0.989 279 E CA 1.391 57.786 56.400 -0.008 0.000 0.824 279 E CB -0.185 29.511 29.700 -0.007 0.000 0.756 279 E HN 0.953 nan 8.360 nan 0.000 0.477 280 E N -0.001 120.192 120.200 -0.012 0.000 2.118 280 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 280 E C 1.960 178.550 176.600 -0.017 0.000 0.992 280 E CA 1.530 57.921 56.400 -0.015 0.000 0.804 280 E CB -0.181 29.509 29.700 -0.017 0.000 0.741 280 E HN 0.172 nan 8.360 nan 0.000 0.458 281 V N 1.348 121.252 119.914 -0.017 0.000 2.871 281 V HA -0.124 3.995 4.120 -0.001 0.000 0.256 281 V C 2.261 178.345 176.094 -0.017 0.000 1.082 281 V CA 0.950 63.240 62.300 -0.016 0.000 1.105 281 V CB -0.364 31.449 31.823 -0.016 0.000 0.713 281 V HN 0.294 nan 8.190 nan 0.000 0.473 282 L N -0.847 120.364 121.223 -0.020 0.000 2.131 282 L HA -0.052 4.288 4.340 -0.001 0.000 0.206 282 L C 2.335 179.186 176.870 -0.032 0.000 1.087 282 L CA 1.310 56.134 54.840 -0.028 0.000 0.767 282 L CB -0.414 41.627 42.059 -0.030 0.000 0.917 282 L HN 0.229 nan 8.230 nan 0.000 0.441 283 I N 0.463 121.018 120.570 -0.026 0.000 2.194 283 I HA -0.263 3.907 4.170 -0.001 0.000 0.246 283 I C 2.335 178.437 176.117 -0.025 0.000 1.093 283 I CA 1.731 63.015 61.300 -0.026 0.000 1.355 283 I CB -0.446 37.542 38.000 -0.020 0.000 1.046 283 I HN 0.274 nan 8.210 nan 0.000 0.413 284 G N 0.387 109.175 108.800 -0.020 0.000 2.744 284 G HA2 0.100 4.059 3.960 -0.001 0.000 0.211 284 G HA3 0.100 4.059 3.960 -0.001 0.000 0.211 284 G C 0.771 175.662 174.900 -0.015 0.000 1.143 284 G CA -0.291 44.800 45.100 -0.014 0.000 0.788 284 G HN 0.150 nan 8.290 nan 0.000 0.534 285 L N 1.176 122.383 121.223 -0.027 0.000 2.483 285 L HA 0.197 4.537 4.340 -0.001 0.000 0.276 285 L C -1.847 174.994 176.870 -0.048 0.000 1.213 285 L CA -1.728 53.090 54.840 -0.037 0.000 0.843 285 L CB 0.318 42.343 42.059 -0.055 0.000 1.107 285 L HN -0.065 nan 8.230 nan 0.000 0.487 286 P HA -0.060 nan 4.420 nan 0.000 0.267 286 P C 0.514 177.749 177.300 -0.109 0.000 1.200 286 P CA -0.332 62.738 63.100 -0.049 0.000 0.772 286 P CB 0.566 32.256 31.700 -0.017 0.000 0.855 287 L N 3.260 124.445 121.223 -0.063 0.000 1.978 287 L HA -0.254 4.085 4.340 -0.001 0.000 0.218 287 L C 2.117 178.868 176.870 -0.199 0.000 1.075 287 L CA 2.147 56.916 54.840 -0.118 0.000 0.767 287 L CB -1.425 40.588 42.059 -0.077 0.000 0.890 287 L HN 0.460 nan 8.230 nan 0.000 0.434 288 H N -1.082 117.889 119.070 -0.164 0.000 2.495 288 H HA -0.113 4.442 4.556 -0.001 0.000 0.287 288 H C 2.060 177.094 175.328 -0.490 0.000 1.033 288 H CA 1.297 57.258 56.048 -0.145 0.000 1.307 288 H CB 0.282 30.087 29.762 0.071 0.000 1.401 288 H HN 0.612 nan 8.280 nan 0.000 0.555 289 E N 1.481 121.221 120.200 -0.768 0.000 2.107 289 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 289 E C 1.884 178.377 176.600 -0.178 0.000 0.982 289 E CA 0.694 56.715 56.400 -0.632 0.000 0.809 289 E CB 0.265 29.671 29.700 -0.491 0.000 0.756 289 E HN 0.336 nan 8.360 nan 0.000 0.459 290 K N 0.267 120.568 120.400 -0.166 0.000 2.057 290 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 290 K C 2.282 178.827 176.600 -0.093 0.000 1.049 290 K CA 1.238 57.453 56.287 -0.119 0.000 0.931 290 K CB -0.141 32.272 32.500 -0.147 0.000 0.714 290 K HN 0.216 nan 8.250 nan 0.000 0.440 291 L N -0.096 121.074 121.223 -0.089 0.000 2.046 291 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 291 L C 2.433 179.448 176.870 0.242 0.000 1.077 291 L CA 1.021 55.857 54.840 -0.006 0.000 0.747 291 L CB -0.433 41.614 42.059 -0.020 0.000 0.896 291 L HN 0.091 nan 8.230 nan 0.000 0.432 292 F N 0.530 120.559 119.950 0.131 0.000 2.186 292 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 292 F C 2.189 177.999 175.800 0.016 0.000 1.090 292 F CA 1.214 59.262 58.000 0.080 0.000 1.307 292 F CB -0.145 38.791 39.000 -0.108 0.000 1.019 292 F HN -0.073 nan 8.300 nan 0.000 0.489 293 L N 0.000 121.193 121.223 -0.049 0.000 2.046 293 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 293 L C 2.195 178.976 176.870 -0.148 0.000 1.077 293 L CA 1.683 56.437 54.840 -0.144 0.000 0.747 293 L CB -1.172 40.845 42.059 -0.071 0.000 0.896 293 L HN 0.277 nan 8.230 nan 0.000 0.432 294 L N -0.042 121.129 121.223 -0.087 0.000 2.131 294 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 294 L C 2.447 179.273 176.870 -0.072 0.000 1.092 294 L CA 1.954 56.752 54.840 -0.070 0.000 0.759 294 L CB -1.055 40.973 42.059 -0.052 0.000 0.903 294 L HN 0.281 nan 8.230 nan 0.000 0.435 295 A N -0.253 122.527 122.820 -0.067 0.000 1.933 295 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 295 A C 2.261 179.736 177.584 -0.182 0.000 1.175 295 A CA 2.077 54.071 52.037 -0.071 0.000 0.628 295 A CB -0.830 18.185 19.000 0.025 0.000 0.814 295 A HN 0.525 nan 8.150 nan 0.000 0.444 296 I N -0.704 119.673 120.570 -0.322 0.000 2.252 296 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 296 I C 2.330 178.345 176.117 -0.169 0.000 1.102 296 I CA 0.896 62.020 61.300 -0.292 0.000 1.385 296 I CB -0.248 37.534 38.000 -0.363 0.000 1.064 296 I HN 0.145 nan 8.210 nan 0.000 0.414 297 V N 0.905 120.734 119.914 -0.142 0.000 2.332 297 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 297 V C 2.569 178.608 176.094 -0.093 0.000 1.055 297 V CA 1.935 64.173 62.300 -0.105 0.000 1.038 297 V CB -0.728 31.045 31.823 -0.085 0.000 0.651 297 V HN 0.377 nan 8.190 nan 0.000 0.450 298 R N -0.311 120.142 120.500 -0.078 0.000 2.075 298 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 298 R C 2.587 178.848 176.300 -0.065 0.000 1.126 298 R CA 1.629 57.693 56.100 -0.059 0.000 0.963 298 R CB -0.490 29.791 30.300 -0.032 0.000 0.858 298 R HN 0.447 nan 8.270 nan 0.000 0.435 299 S N 1.208 116.867 115.700 -0.069 0.000 2.368 299 S HA -0.089 4.381 4.470 -0.001 0.000 0.225 299 S C 1.949 176.509 174.600 -0.067 0.000 1.030 299 S CA 1.040 59.207 58.200 -0.055 0.000 0.999 299 S CB -0.161 63.006 63.200 -0.056 0.000 0.844 299 S HN 0.206 nan 8.310 nan 0.000 0.459 300 L N 0.967 122.136 121.223 -0.090 0.000 2.093 300 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 300 L C 2.455 179.221 176.870 -0.172 0.000 1.085 300 L CA 1.143 55.917 54.840 -0.110 0.000 0.755 300 L CB -0.365 41.626 42.059 -0.113 0.000 0.904 300 L HN 0.243 nan 8.230 nan 0.000 0.435 301 K N 0.184 120.478 120.400 -0.175 0.000 2.057 301 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 301 K C 2.055 178.439 176.600 -0.361 0.000 1.049 301 K CA 1.355 57.488 56.287 -0.258 0.000 0.931 301 K CB -0.149 32.260 32.500 -0.153 0.000 0.714 301 K HN 0.245 nan 8.250 nan 0.000 0.440 302 I N 0.943 121.416 120.570 -0.162 0.000 2.202 302 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 302 I C 2.561 178.703 176.117 0.041 0.000 1.091 302 I CA 1.364 62.637 61.300 -0.045 0.000 1.368 302 I CB -0.336 37.667 38.000 0.003 0.000 1.058 302 I HN 0.205 nan 8.210 nan 0.000 0.410 303 S N -0.577 115.120 115.700 -0.006 0.000 2.423 303 S HA -0.233 4.236 4.470 -0.001 0.000 0.231 303 S C 1.077 175.768 174.600 0.152 0.000 1.014 303 S CA 0.760 59.003 58.200 0.071 0.000 0.965 303 S CB -0.490 62.732 63.200 0.037 0.000 0.785 303 S HN 0.530 nan 8.310 nan 0.000 0.495 304 H N 2.055 121.121 119.070 -0.008 0.000 2.822 304 H HA -0.127 4.428 4.556 -0.001 0.000 0.295 304 H C 0.115 175.438 175.328 -0.008 0.000 1.151 304 H CA 1.162 57.204 56.048 -0.009 0.000 1.151 304 H CB -2.654 27.107 29.762 -0.002 0.000 1.343 304 H HN 0.826 nan 8.280 nan 0.000 0.382 305 T N -3.785 110.800 114.554 0.051 0.000 2.924 305 T HA 0.403 4.752 4.350 -0.001 0.000 0.291 305 T C -1.885 172.795 174.700 -0.033 0.000 1.045 305 T CA -1.887 60.236 62.100 0.038 0.000 1.015 305 T CB 3.117 72.025 68.868 0.068 0.000 1.103 305 T HN -0.303 nan 8.240 nan 0.000 0.496 306 P HA 0.037 nan 4.420 nan 0.000 0.216 306 P C -0.497 176.507 177.300 -0.493 0.000 1.153 306 P CA 1.053 63.970 63.100 -0.304 0.000 0.848 306 P CB -0.077 31.431 31.700 -0.320 0.000 0.787 307 Y N -0.950 119.366 120.300 0.026 0.000 2.446 307 Y HA 0.448 4.997 4.550 -0.001 0.000 0.338 307 Y C 0.688 176.600 175.900 0.020 0.000 1.055 307 Y CA -1.517 56.597 58.100 0.023 0.000 1.101 307 Y CB 0.982 39.462 38.460 0.033 0.000 1.221 307 Y HN -0.246 nan 8.280 nan 0.000 0.460 308 I N -1.601 119.071 120.570 0.169 0.000 2.957 308 I HA 0.780 4.949 4.170 -0.001 0.000 0.310 308 I C 0.057 176.261 176.117 0.145 0.000 1.063 308 I CA -0.944 60.426 61.300 0.118 0.000 1.033 308 I CB 1.718 39.744 38.000 0.043 0.000 1.230 308 I HN 0.563 nan 8.210 nan 0.000 0.447 309 T N -0.348 114.282 114.554 0.126 0.000 2.899 309 T HA 0.328 4.677 4.350 -0.001 0.000 0.284 309 T C 0.638 175.456 174.700 0.196 0.000 1.004 309 T CA -0.206 61.992 62.100 0.163 0.000 1.043 309 T CB 0.747 69.704 68.868 0.148 0.000 1.013 309 T HN 0.663 nan 8.240 nan 0.000 0.518 310 F N 1.772 121.803 119.950 0.134 0.000 2.134 310 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 310 F C 2.346 178.270 175.800 0.205 0.000 1.097 310 F CA 2.099 60.208 58.000 0.183 0.000 1.264 310 F CB -0.928 38.187 39.000 0.191 0.000 1.001 310 F HN 0.764 nan 8.300 nan 0.000 0.479 311 G N -0.252 108.710 108.800 0.270 0.000 2.440 311 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.218 311 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.218 311 G C 1.454 176.393 174.900 0.066 0.000 1.154 311 G CA 1.117 46.320 45.100 0.172 0.000 0.767 311 G HN 0.427 nan 8.290 nan 0.000 0.552 312 D N 1.222 121.658 120.400 0.060 0.000 2.092 312 D HA -0.069 4.570 4.640 -0.001 0.000 0.193 312 D C 2.807 179.104 176.300 -0.005 0.000 0.994 312 D CA 1.595 55.617 54.000 0.035 0.000 0.828 312 D CB -0.650 40.174 40.800 0.039 0.000 0.963 312 D HN 0.224 nan 8.370 nan 0.000 0.450 313 A N 0.667 123.449 122.820 -0.062 0.000 1.917 313 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 313 A C 2.224 179.804 177.584 -0.006 0.000 1.182 313 A CA 2.262 54.212 52.037 -0.144 0.000 0.633 313 A CB -0.901 17.908 19.000 -0.318 0.000 0.819 313 A HN 0.512 nan 8.150 nan 0.000 0.448 314 E N -0.627 119.550 120.200 -0.038 0.000 2.106 314 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 314 E C 1.814 178.527 176.600 0.188 0.000 0.984 314 E CA 1.212 57.667 56.400 0.092 0.000 0.806 314 E CB -0.070 29.592 29.700 -0.064 0.000 0.750 314 E HN 0.560 nan 8.360 nan 0.000 0.458 315 E N 0.306 120.573 120.200 0.111 0.000 2.072 315 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 315 E C 2.106 178.767 176.600 0.102 0.000 0.985 315 E CA 1.038 57.501 56.400 0.106 0.000 0.801 315 E CB -0.457 29.287 29.700 0.073 0.000 0.750 315 E HN 0.175 nan 8.360 nan 0.000 0.452 316 S N 0.136 115.887 115.700 0.084 0.000 2.382 316 S HA -0.203 4.266 4.470 -0.001 0.000 0.228 316 S C 2.041 176.712 174.600 0.119 0.000 1.027 316 S CA 1.060 59.299 58.200 0.066 0.000 0.991 316 S CB -0.357 62.854 63.200 0.018 0.000 0.823 316 S HN 0.374 nan 8.310 nan 0.000 0.469 317 Y N 1.978 122.314 120.300 0.060 0.000 2.224 317 Y HA -0.080 4.469 4.550 -0.001 0.000 0.289 317 Y C 2.038 178.014 175.900 0.127 0.000 1.146 317 Y CA 2.004 60.182 58.100 0.130 0.000 1.182 317 Y CB -0.344 38.284 38.460 0.279 0.000 0.983 317 Y HN 0.248 nan 8.280 nan 0.000 0.524 318 K N 0.103 120.542 120.400 0.064 0.000 2.063 318 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 318 K C 2.028 178.592 176.600 -0.060 0.000 1.048 318 K CA 2.089 58.359 56.287 -0.028 0.000 0.928 318 K CB -0.330 32.212 32.500 0.069 0.000 0.713 318 K HN 0.373 nan 8.250 nan 0.000 0.442 319 I N 0.520 121.083 120.570 -0.012 0.000 2.179 319 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 319 I C 2.217 178.320 176.117 -0.023 0.000 1.088 319 I CA 0.990 62.282 61.300 -0.013 0.000 1.357 319 I CB -0.280 37.724 38.000 0.006 0.000 1.051 319 I HN -0.069 nan 8.210 nan 0.000 0.409 320 V N 0.270 120.177 119.914 -0.012 0.000 2.282 320 V HA -0.386 3.734 4.120 -0.001 0.000 0.249 320 V C 2.588 178.705 176.094 0.039 0.000 1.057 320 V CA 2.105 64.433 62.300 0.047 0.000 1.032 320 V CB -0.687 31.165 31.823 0.049 0.000 0.645 320 V HN 0.594 nan 8.190 nan 0.000 0.447 321 C N -0.680 118.531 119.300 -0.149 0.000 2.429 321 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 321 C C 2.747 177.722 174.990 -0.024 0.000 1.262 321 C CA 1.326 60.266 59.018 -0.130 0.000 1.733 321 C CB -0.887 26.694 27.740 -0.264 0.000 2.010 321 C HN 0.680 nan 8.230 nan 0.000 0.483 322 E N 0.736 120.911 120.200 -0.041 0.000 2.051 322 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 322 E C 2.161 178.726 176.600 -0.058 0.000 0.991 322 E CA 1.343 57.723 56.400 -0.033 0.000 0.799 322 E CB -0.208 29.473 29.700 -0.032 0.000 0.748 322 E HN 0.696 nan 8.360 nan 0.000 0.449 323 E N -0.620 119.525 120.200 -0.092 0.000 2.085 323 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 323 E C 1.431 177.813 176.600 -0.363 0.000 0.994 323 E CA 1.344 57.602 56.400 -0.237 0.000 0.801 323 E CB -0.134 29.374 29.700 -0.320 0.000 0.743 323 E HN 0.413 nan 8.360 nan 0.000 0.453 324 Y N -0.810 119.452 120.300 -0.063 0.000 2.490 324 Y HA 0.200 4.750 4.550 -0.001 0.000 0.281 324 Y C 1.349 177.222 175.900 -0.045 0.000 1.174 324 Y CA 0.462 58.526 58.100 -0.060 0.000 1.295 324 Y CB 0.963 39.370 38.460 -0.087 0.000 1.062 324 Y HN 0.268 nan 8.280 nan 0.000 0.522 325 G N 0.458 109.283 108.800 0.042 0.000 2.160 325 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 325 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 325 G C -0.218 174.717 174.900 0.060 0.000 1.022 325 G CA -0.133 44.988 45.100 0.034 0.000 0.741 325 G HN 0.238 nan 8.290 nan 0.000 0.508 326 E N -0.309 119.934 120.200 0.071 0.000 2.212 326 E HA 0.469 4.818 4.350 -0.001 0.000 0.270 326 E C 0.629 177.296 176.600 0.112 0.000 0.956 326 E CA -0.824 55.642 56.400 0.110 0.000 0.825 326 E CB 1.128 30.891 29.700 0.106 0.000 1.167 326 E HN 0.445 nan 8.360 nan 0.000 0.400 327 R N 2.057 122.642 120.500 0.142 0.000 2.357 327 R HA 0.296 4.635 4.340 -0.001 0.000 0.296 327 R C -1.964 174.424 176.300 0.147 0.000 1.052 327 R CA -1.553 54.609 56.100 0.103 0.000 0.988 327 R CB 0.225 30.567 30.300 0.071 0.000 1.025 327 R HN 0.237 nan 8.270 nan 0.000 0.469 328 P HA 0.080 nan 4.420 nan 0.000 0.275 328 P C -0.648 176.796 177.300 0.241 0.000 1.228 328 P CA -0.257 62.969 63.100 0.210 0.000 0.786 328 P CB 0.739 32.542 31.700 0.172 0.000 0.927 329 R N 0.935 121.645 120.500 0.351 0.000 2.615 329 R HA 0.287 4.626 4.340 -0.001 0.000 0.270 329 R C 0.449 176.835 176.300 0.143 0.000 1.081 329 R CA -0.691 55.491 56.100 0.137 0.000 1.154 329 R CB 0.064 30.410 30.300 0.077 0.000 1.063 329 R HN 0.413 nan 8.270 nan 0.000 0.519 330 V N -0.988 118.961 119.914 0.058 0.000 3.385 330 V HA 0.012 4.131 4.120 -0.001 0.000 0.301 330 V C 1.730 177.872 176.094 0.080 0.000 1.082 330 V CA -0.163 62.189 62.300 0.085 0.000 1.085 330 V CB 0.641 32.501 31.823 0.062 0.000 1.152 330 V HN 0.892 nan 8.190 nan 0.000 0.465 331 H N 0.967 120.068 119.070 0.052 0.000 2.387 331 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 331 H C 2.333 177.709 175.328 0.080 0.000 1.099 331 H CA 2.432 58.551 56.048 0.117 0.000 1.315 331 H CB -0.023 29.821 29.762 0.137 0.000 1.380 331 H HN 0.872 nan 8.280 nan 0.000 0.513 332 S N -0.883 114.851 115.700 0.055 0.000 2.423 332 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 332 S C 2.099 176.642 174.600 -0.095 0.000 1.014 332 S CA 1.338 59.510 58.200 -0.046 0.000 0.965 332 S CB -0.205 62.969 63.200 -0.043 0.000 0.785 332 S HN 0.674 nan 8.310 nan 0.000 0.495 333 Q N -0.045 119.655 119.800 -0.167 0.000 2.187 333 Q HA 0.137 4.476 4.340 -0.001 0.000 0.199 333 Q C 1.951 177.554 176.000 -0.662 0.000 0.957 333 Q CA 0.835 56.411 55.803 -0.378 0.000 0.857 333 Q CB -0.047 28.503 28.738 -0.312 0.000 0.929 333 Q HN 0.545 nan 8.270 nan 0.000 0.453 334 L N -0.974 119.972 121.223 -0.461 0.000 2.156 334 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 334 L C 2.001 178.630 176.870 -0.402 0.000 1.095 334 L CA 0.842 55.288 54.840 -0.658 0.000 0.770 334 L CB -0.499 41.123 42.059 -0.729 0.000 0.914 334 L HN 0.439 nan 8.230 nan 0.000 0.439 335 W N 1.154 122.240 121.300 -0.357 0.000 2.335 335 W HA -0.241 4.418 4.660 -0.001 0.000 0.311 335 W C 2.737 179.104 176.519 -0.254 0.000 1.213 335 W CA 2.076 59.213 57.345 -0.347 0.000 1.274 335 W CB -0.064 29.114 29.460 -0.469 0.000 1.148 335 W HN -0.007 nan 8.180 nan 0.000 0.498 336 S N -0.419 115.267 115.700 -0.023 0.000 2.370 336 S HA -0.290 4.180 4.470 -0.001 0.000 0.226 336 S C 1.481 175.943 174.600 -0.230 0.000 1.033 336 S CA 1.828 59.940 58.200 -0.146 0.000 1.011 336 S CB -1.109 62.004 63.200 -0.145 0.000 0.852 336 S HN 0.471 nan 8.310 nan 0.000 0.457 337 Y N 0.858 121.056 120.300 -0.170 0.000 2.242 337 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 337 Y C 2.428 178.282 175.900 -0.077 0.000 1.137 337 Y CA 0.345 58.376 58.100 -0.116 0.000 1.181 337 Y CB -0.333 38.058 38.460 -0.114 0.000 0.989 337 Y HN 0.180 nan 8.280 nan 0.000 0.527 338 L N 1.080 122.313 121.223 0.017 0.000 2.046 338 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 338 L C 1.899 178.661 176.870 -0.180 0.000 1.077 338 L CA 1.984 56.862 54.840 0.064 0.000 0.747 338 L CB -0.962 41.148 42.059 0.085 0.000 0.896 338 L HN 0.175 nan 8.230 nan 0.000 0.432 339 N N -0.588 117.821 118.700 -0.484 0.000 2.149 339 N HA -0.260 4.480 4.740 -0.001 0.000 0.188 339 N C 1.676 177.064 175.510 -0.203 0.000 1.019 339 N CA 1.620 54.380 53.050 -0.484 0.000 0.857 339 N CB -0.204 37.789 38.487 -0.824 0.000 0.997 339 N HN 0.578 nan 8.380 nan 0.000 0.426 340 D N -0.649 119.684 120.400 -0.111 0.000 2.117 340 D HA -0.055 4.585 4.640 -0.001 0.000 0.198 340 D C 1.981 178.278 176.300 -0.005 0.000 0.982 340 D CA 0.799 54.784 54.000 -0.024 0.000 0.828 340 D CB -0.045 40.778 40.800 0.038 0.000 0.967 340 D HN 0.285 nan 8.370 nan 0.000 0.464 341 L N 0.077 121.310 121.223 0.017 0.000 2.012 341 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 341 L C 2.775 179.644 176.870 -0.001 0.000 1.073 341 L CA 1.189 56.043 54.840 0.023 0.000 0.748 341 L CB -0.533 41.561 42.059 0.058 0.000 0.891 341 L HN 0.091 nan 8.230 nan 0.000 0.431 342 R N 0.493 120.979 120.500 -0.023 0.000 2.070 342 R HA -0.247 4.092 4.340 -0.001 0.000 0.233 342 R C 2.214 178.502 176.300 -0.020 0.000 1.137 342 R CA 2.023 58.108 56.100 -0.025 0.000 0.945 342 R CB -0.156 30.108 30.300 -0.060 0.000 0.845 342 R HN 0.212 nan 8.270 nan 0.000 0.430 343 E N 0.644 120.825 120.200 -0.032 0.000 2.160 343 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 343 E C 1.393 177.988 176.600 -0.008 0.000 0.991 343 E CA 1.573 57.962 56.400 -0.019 0.000 0.810 343 E CB 0.146 29.833 29.700 -0.022 0.000 0.742 343 E HN 0.324 nan 8.360 nan 0.000 0.466 344 K N -1.445 118.951 120.400 -0.006 0.000 2.459 344 K HA 0.113 4.433 4.320 -0.001 0.000 0.193 344 K C 1.018 177.617 176.600 -0.000 0.000 1.030 344 K CA 0.522 56.807 56.287 -0.003 0.000 1.026 344 K CB 0.308 32.806 32.500 -0.002 0.000 0.809 344 K HN 0.275 nan 8.250 nan 0.000 0.504 345 G N 1.358 110.160 108.800 0.003 0.000 2.136 345 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 345 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 345 G C 0.696 175.602 174.900 0.010 0.000 0.989 345 G CA 0.201 45.307 45.100 0.011 0.000 0.682 345 G HN 0.271 nan 8.290 nan 0.000 0.522 346 I N -0.181 120.392 120.570 0.004 0.000 2.400 346 I HA 0.118 4.287 4.170 -0.001 0.000 0.248 346 I C 1.668 177.783 176.117 -0.004 0.000 1.109 346 I CA 1.505 62.805 61.300 -0.001 0.000 1.425 346 I CB -0.025 37.972 38.000 -0.005 0.000 1.094 346 I HN 0.342 nan 8.210 nan 0.000 0.425 347 V N -1.535 118.380 119.914 0.001 0.000 3.019 347 V HA 0.577 4.697 4.120 -0.001 0.000 0.317 347 V C -0.991 175.117 176.094 0.024 0.000 1.094 347 V CA -0.756 61.547 62.300 0.004 0.000 1.000 347 V CB 1.904 33.729 31.823 0.004 0.000 1.060 347 V HN 0.007 nan 8.190 nan 0.000 0.443 348 E N 1.215 121.441 120.200 0.044 0.000 2.199 348 E HA 0.700 5.049 4.350 -0.001 0.000 0.269 348 E C -0.232 176.439 176.600 0.119 0.000 0.899 348 E CA -0.341 56.104 56.400 0.076 0.000 0.772 348 E CB 2.072 31.830 29.700 0.097 0.000 1.155 348 E HN 1.117 nan 8.360 nan 0.000 0.408 349 T N -0.011 114.603 114.554 0.101 0.000 2.926 349 T HA 0.828 5.178 4.350 -0.001 0.000 0.289 349 T C -0.411 174.331 174.700 0.070 0.000 1.054 349 T CA -1.037 61.127 62.100 0.105 0.000 1.015 349 T CB 1.818 70.721 68.868 0.059 0.000 1.167 349 T HN 0.405 nan 8.240 nan 0.000 0.526 350 R N -0.136 120.377 120.500 0.022 0.000 2.690 350 R HA 0.366 4.706 4.340 -0.001 0.000 0.269 350 R C -1.403 174.861 176.300 -0.059 0.000 1.037 350 R CA -0.703 55.365 56.100 -0.052 0.000 0.877 350 R CB 1.677 31.863 30.300 -0.190 0.000 1.255 350 R HN 0.629 nan 8.270 nan 0.000 0.467 351 Q N 2.371 122.137 119.800 -0.057 0.000 2.222 351 Q HA 0.339 4.678 4.340 -0.001 0.000 0.252 351 Q C -0.193 175.761 176.000 -0.076 0.000 0.926 351 Q CA -0.104 55.674 55.803 -0.041 0.000 0.899 351 Q CB 1.573 30.299 28.738 -0.019 0.000 1.250 351 Q HN 0.827 nan 8.270 nan 0.000 0.441 363 T N 3.391 118.011 114.554 0.111 0.000 2.817 363 T HA 0.699 5.048 4.350 -0.001 0.000 0.293 363 T C -0.427 174.357 174.700 0.141 0.000 0.964 363 T CA -0.137 62.032 62.100 0.115 0.000 1.085 363 T CB 0.691 69.636 68.868 0.129 0.000 0.921 363 T HN 0.278 nan 8.240 nan 0.000 0.502 364 L N 4.068 125.341 121.223 0.083 0.000 2.325 364 L HA 0.671 5.010 4.340 -0.001 0.000 0.278 364 L C -0.395 176.602 176.870 0.211 0.000 1.023 364 L CA -0.969 53.935 54.840 0.108 0.000 0.811 364 L CB 1.493 43.497 42.059 -0.092 0.000 1.249 364 L HN 0.494 nan 8.230 nan 0.000 0.431 365 I N 1.194 121.937 120.570 0.289 0.000 2.545 365 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 365 I C -0.396 175.834 176.117 0.188 0.000 1.040 365 I CA -0.238 61.197 61.300 0.226 0.000 1.068 365 I CB 2.277 40.351 38.000 0.123 0.000 1.251 365 I HN 0.513 nan 8.210 nan 0.000 0.424 366 S N 5.819 121.572 115.700 0.090 0.000 2.570 366 S HA 0.720 5.189 4.470 -0.001 0.000 0.286 366 S C -1.069 173.489 174.600 -0.071 0.000 1.099 366 S CA -0.534 57.597 58.200 -0.115 0.000 0.913 366 S CB 1.423 64.450 63.200 -0.287 0.000 1.085 366 S HN 0.470 nan 8.310 nan 0.000 0.480 367 I N 3.701 124.211 120.570 -0.100 0.000 2.405 367 I HA 0.367 4.536 4.170 -0.001 0.000 0.280 367 I C 1.129 177.201 176.117 -0.075 0.000 1.027 367 I CA -0.545 60.713 61.300 -0.070 0.000 1.161 367 I CB 1.398 39.356 38.000 -0.070 0.000 1.300 367 I HN 0.893 nan 8.210 nan 0.000 0.463 368 G N 2.526 111.294 108.800 -0.053 0.000 2.921 368 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.213 368 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.213 368 G C 1.190 176.075 174.900 -0.025 0.000 1.143 368 G CA 0.643 45.714 45.100 -0.049 0.000 0.764 368 G HN 0.568 nan 8.290 nan 0.000 0.542 369 T N -2.462 112.083 114.554 -0.015 0.000 3.086 369 T HA 0.333 4.683 4.350 -0.001 0.000 0.250 369 T C 0.241 174.938 174.700 -0.006 0.000 1.074 369 T CA 0.028 62.128 62.100 -0.001 0.000 0.988 369 T CB 0.746 69.626 68.868 0.019 0.000 0.988 369 T HN 0.116 nan 8.240 nan 0.000 0.530 370 E N 1.507 121.697 120.200 -0.018 0.000 2.278 370 E HA 0.495 4.844 4.350 -0.001 0.000 0.272 370 E C -3.164 173.417 176.600 -0.030 0.000 0.890 370 E CA -2.496 53.893 56.400 -0.019 0.000 0.770 370 E CB 2.024 31.716 29.700 -0.014 0.000 1.212 370 E HN -0.050 nan 8.360 nan 0.000 0.415 371 P HA 0.061 nan 4.420 nan 0.000 0.265 371 P C 0.408 177.685 177.300 -0.039 0.000 1.193 371 P CA 0.199 63.278 63.100 -0.035 0.000 0.765 371 P CB 0.592 32.274 31.700 -0.029 0.000 0.823 372 L N 1.628 122.822 121.223 -0.049 0.000 2.240 372 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 372 L C 1.472 178.315 176.870 -0.045 0.000 1.106 372 L CA 1.160 55.967 54.840 -0.055 0.000 0.793 372 L CB -0.434 41.580 42.059 -0.075 0.000 0.927 372 L HN 0.364 nan 8.230 nan 0.000 0.446 373 D N -0.391 119.986 120.400 -0.039 0.000 2.117 373 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 373 D C 2.127 178.413 176.300 -0.024 0.000 0.982 373 D CA 1.438 55.420 54.000 -0.030 0.000 0.828 373 D CB -0.016 40.770 40.800 -0.024 0.000 0.967 373 D HN 0.169 nan 8.370 nan 0.000 0.464 374 T N 1.253 115.793 114.554 -0.023 0.000 2.701 374 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 374 T C 1.889 176.577 174.700 -0.021 0.000 1.040 374 T CA 0.391 62.480 62.100 -0.019 0.000 1.147 374 T CB -0.311 68.548 68.868 -0.016 0.000 0.865 374 T HN 0.006 nan 8.240 nan 0.000 0.426 375 L N 1.662 122.870 121.223 -0.026 0.000 2.012 375 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 375 L C 2.393 179.244 176.870 -0.032 0.000 1.073 375 L CA 2.019 56.841 54.840 -0.029 0.000 0.748 375 L CB -0.802 41.235 42.059 -0.036 0.000 0.891 375 L HN 0.320 nan 8.230 nan 0.000 0.431 376 E N -0.854 119.326 120.200 -0.033 0.000 2.085 376 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 376 E C 2.047 178.635 176.600 -0.020 0.000 0.994 376 E CA 1.285 57.668 56.400 -0.029 0.000 0.801 376 E CB -0.166 29.518 29.700 -0.027 0.000 0.743 376 E HN 0.638 nan 8.360 nan 0.000 0.453 377 A N 0.321 123.131 122.820 -0.016 0.000 1.873 377 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 377 A C 2.410 179.986 177.584 -0.013 0.000 1.186 377 A CA 1.461 53.492 52.037 -0.010 0.000 0.616 377 A CB -0.671 18.323 19.000 -0.009 0.000 0.823 377 A HN 0.220 nan 8.150 nan 0.000 0.442 378 V N -0.378 119.526 119.914 -0.018 0.000 2.295 378 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 378 V C 2.394 178.470 176.094 -0.031 0.000 1.049 378 V CA 2.061 64.349 62.300 -0.020 0.000 1.024 378 V CB -0.656 31.156 31.823 -0.019 0.000 0.648 378 V HN 0.575 nan 8.190 nan 0.000 0.447 379 I N -0.031 120.516 120.570 -0.039 0.000 2.315 379 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 379 I C 2.412 178.487 176.117 -0.071 0.000 1.117 379 I CA 1.874 63.139 61.300 -0.058 0.000 1.404 379 I CB -0.373 37.587 38.000 -0.066 0.000 1.071 379 I HN 0.275 nan 8.210 nan 0.000 0.419 380 T N 0.470 114.996 114.554 -0.046 0.000 2.833 380 T HA -0.224 4.126 4.350 -0.001 0.000 0.269 380 T C 1.949 176.637 174.700 -0.019 0.000 1.054 380 T CA 1.547 63.632 62.100 -0.026 0.000 1.135 380 T CB -0.215 68.669 68.868 0.028 0.000 0.869 380 T HN 0.355 nan 8.240 nan 0.000 0.466 381 K N 0.774 121.163 120.400 -0.018 0.000 2.097 381 K HA 0.030 4.349 4.320 -0.001 0.000 0.205 381 K C 2.163 178.745 176.600 -0.029 0.000 1.050 381 K CA 0.920 57.199 56.287 -0.013 0.000 0.938 381 K CB -0.197 32.297 32.500 -0.011 0.000 0.718 381 K HN 0.308 nan 8.250 nan 0.000 0.442 382 L N 0.705 121.900 121.223 -0.046 0.000 2.109 382 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 382 L C 2.401 179.221 176.870 -0.083 0.000 1.086 382 L CA 0.830 55.636 54.840 -0.056 0.000 0.760 382 L CB -0.271 41.752 42.059 -0.059 0.000 0.910 382 L HN 0.197 nan 8.230 nan 0.000 0.437 383 I N -0.094 120.400 120.570 -0.127 0.000 2.252 383 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 383 I C 2.483 178.516 176.117 -0.139 0.000 1.102 383 I CA 1.364 62.537 61.300 -0.212 0.000 1.385 383 I CB -0.095 37.664 38.000 -0.401 0.000 1.064 383 I HN 0.156 nan 8.210 nan 0.000 0.414 384 K N 0.279 120.644 120.400 -0.059 0.000 2.097 384 K HA -0.232 4.087 4.320 -0.001 0.000 0.205 384 K C 2.023 178.626 176.600 0.004 0.000 1.050 384 K CA 1.302 57.604 56.287 0.025 0.000 0.938 384 K CB -0.072 32.464 32.500 0.060 0.000 0.718 384 K HN 0.088 nan 8.250 nan 0.000 0.442 385 E N 1.391 121.583 120.200 -0.014 0.000 2.110 385 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 385 E C 1.546 178.137 176.600 -0.016 0.000 0.988 385 E CA 1.516 57.909 56.400 -0.011 0.000 0.804 385 E CB 0.042 29.734 29.700 -0.014 0.000 0.745 385 E HN 0.257 nan 8.360 nan 0.000 0.458 386 E N -0.577 119.603 120.200 -0.033 0.000 2.106 386 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 386 E C 1.391 177.979 176.600 -0.020 0.000 0.984 386 E CA 0.837 57.217 56.400 -0.033 0.000 0.806 386 E CB 0.044 29.708 29.700 -0.060 0.000 0.750 386 E HN 0.313 nan 8.360 nan 0.000 0.458 387 L N 1.177 122.390 121.223 -0.016 0.000 2.667 387 L HA 0.153 4.492 4.340 -0.001 0.000 0.232 387 L C 0.998 177.888 176.870 0.033 0.000 1.138 387 L CA -0.305 54.543 54.840 0.013 0.000 0.921 387 L CB 0.012 42.093 42.059 0.037 0.000 1.180 387 L HN 0.044 nan 8.230 nan 0.000 0.487 388 R N 0.000 120.514 120.500 0.023 0.000 2.786 388 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 388 R CA 0.000 56.114 56.100 0.024 0.000 0.921 388 R CB 0.000 30.311 30.300 0.018 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535