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 1k0u_1_H DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 2 D CB 0.000 40.740 40.800 -0.101 0.000 0.688 3 K N 0.371 120.760 120.400 -0.018 0.000 2.617 3 K HA 0.470 4.789 4.320 -0.001 0.000 0.298 3 K C -0.182 176.495 176.600 0.128 0.000 0.984 3 K CA -0.414 55.909 56.287 0.060 0.000 1.299 3 K CB -0.700 31.858 32.500 0.096 0.000 1.608 3 K HN 0.221 nan 8.250 nan 0.000 0.730 4 L N 1.571 122.908 121.223 0.190 0.000 2.558 4 L HA -0.021 4.318 4.340 -0.001 0.000 0.301 4 L C -1.475 175.535 176.870 0.233 0.000 1.267 4 L CA -0.296 54.651 54.840 0.178 0.000 0.854 4 L CB -1.076 41.087 42.059 0.173 0.000 1.103 4 L HN 0.510 nan 8.230 nan 0.000 0.522 5 P HA -0.143 nan 4.420 nan 0.000 0.217 5 P C -0.385 177.068 177.300 0.256 0.000 1.148 5 P CA 1.897 65.133 63.100 0.228 0.000 0.828 5 P CB -0.128 31.749 31.700 0.294 0.000 0.783 6 Y N -3.133 117.115 120.300 -0.086 0.000 2.972 6 Y HA 0.583 5.132 4.550 -0.001 0.000 0.387 6 Y C -1.772 174.010 175.900 -0.197 0.000 1.212 6 Y CA -1.914 55.808 58.100 -0.631 0.000 1.147 6 Y CB 0.214 38.410 38.460 -0.440 0.000 1.561 6 Y HN -0.165 nan 8.280 nan 0.000 0.454 7 K N 0.771 121.070 120.400 -0.168 0.000 2.571 7 K HA 0.716 5.035 4.320 -0.001 0.000 0.252 7 K C -1.896 174.889 176.600 0.308 0.000 0.956 7 K CA -0.241 56.102 56.287 0.094 0.000 0.822 7 K CB 2.223 34.941 32.500 0.364 0.000 1.286 7 K HN 1.503 nan 8.250 nan 0.000 0.439 8 V N -0.924 119.146 119.914 0.258 0.000 3.181 8 V HA 0.858 4.978 4.120 -0.001 0.000 0.308 8 V C 1.047 177.240 176.094 0.165 0.000 1.214 8 V CA -0.302 62.184 62.300 0.310 0.000 1.053 8 V CB 1.446 33.433 31.823 0.274 0.000 1.069 8 V HN 0.893 nan 8.190 nan 0.000 0.441 9 A N 0.341 123.287 122.820 0.210 0.000 1.851 9 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 9 A C 0.956 178.561 177.584 0.035 0.000 1.195 9 A CA 2.484 54.559 52.037 0.063 0.000 0.622 9 A CB -0.571 18.528 19.000 0.166 0.000 0.831 9 A HN 1.165 nan 8.150 nan 0.000 0.444 10 D N -2.332 118.125 120.400 0.096 0.000 2.616 10 D HA 0.285 4.924 4.640 -0.001 0.000 0.238 10 D C 0.183 176.554 176.300 0.118 0.000 1.354 10 D CA -0.589 53.464 54.000 0.088 0.000 0.970 10 D CB 1.024 41.873 40.800 0.081 0.000 1.369 10 D HN 0.005 nan 8.370 nan 0.000 0.585 11 I N 3.285 123.929 120.570 0.124 0.000 2.530 11 I HA -0.004 4.166 4.170 -0.001 0.000 0.257 11 I C 2.028 178.202 176.117 0.095 0.000 1.179 11 I CA 1.701 63.073 61.300 0.119 0.000 1.440 11 I CB -0.057 38.028 38.000 0.142 0.000 1.087 11 I HN 0.559 nan 8.210 nan 0.000 0.440 12 G N 0.105 108.962 108.800 0.096 0.000 2.535 12 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 12 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 12 G C 1.211 176.191 174.900 0.133 0.000 1.122 12 G CA 0.329 45.486 45.100 0.094 0.000 0.769 12 G HN 0.368 nan 8.290 nan 0.000 0.549 13 L N 0.902 122.225 121.223 0.166 0.000 2.627 13 L HA 0.379 4.719 4.340 -0.001 0.000 0.232 13 L C 2.615 179.607 176.870 0.203 0.000 1.150 13 L CA 0.194 55.188 54.840 0.258 0.000 0.917 13 L CB -0.356 41.875 42.059 0.287 0.000 1.104 13 L HN 0.215 nan 8.230 nan 0.000 0.445 14 A N -0.014 122.879 122.820 0.121 0.000 1.873 14 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 14 A C 2.557 180.180 177.584 0.065 0.000 1.186 14 A CA 1.529 53.600 52.037 0.058 0.000 0.616 14 A CB -0.573 18.439 19.000 0.021 0.000 0.823 14 A HN 0.367 nan 8.150 nan 0.000 0.442 15 A N -1.279 121.602 122.820 0.101 0.000 1.892 15 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 15 A C 2.016 179.702 177.584 0.169 0.000 1.188 15 A CA 1.898 53.999 52.037 0.106 0.000 0.631 15 A CB -0.964 18.097 19.000 0.102 0.000 0.822 15 A HN 0.891 nan 8.150 nan 0.000 0.447 16 W N 0.759 122.064 121.300 0.007 0.000 2.379 16 W HA -0.009 4.651 4.660 0.000 0.000 0.307 16 W C 2.207 178.669 176.519 -0.094 0.000 1.200 16 W CA 1.422 58.765 57.345 -0.004 0.000 1.297 16 W CB -1.008 28.491 29.460 0.065 0.000 1.140 16 W HN 0.242 nan 8.180 nan 0.000 0.507 17 G N 0.502 109.185 108.800 -0.195 0.000 2.499 17 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.221 17 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.221 17 G C 1.621 176.345 174.900 -0.292 0.000 1.109 17 G CA 1.139 45.940 45.100 -0.498 0.000 0.749 17 G HN 0.134 nan 8.290 nan 0.000 0.568 18 R N 0.589 121.017 120.500 -0.119 0.000 2.075 18 R HA 0.165 4.505 4.340 -0.001 0.000 0.226 18 R C 2.402 178.671 176.300 -0.052 0.000 1.114 18 R CA 0.991 57.048 56.100 -0.073 0.000 0.972 18 R CB -0.555 29.731 30.300 -0.024 0.000 0.869 18 R HN 0.316 nan 8.270 nan 0.000 0.437 19 K N -0.414 119.985 120.400 -0.002 0.000 2.057 19 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 19 K C 1.943 178.540 176.600 -0.005 0.000 1.049 19 K CA 1.564 57.875 56.287 0.040 0.000 0.931 19 K CB -0.172 32.416 32.500 0.146 0.000 0.714 19 K HN 0.186 nan 8.250 nan 0.000 0.440 20 A N 0.692 123.451 122.820 -0.101 0.000 1.930 20 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 20 A C 2.038 179.540 177.584 -0.137 0.000 1.175 20 A CA 1.158 53.095 52.037 -0.166 0.000 0.627 20 A CB -0.420 18.298 19.000 -0.472 0.000 0.815 20 A HN 0.142 nan 8.150 nan 0.000 0.443 21 L N -0.035 121.094 121.223 -0.157 0.000 2.056 21 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 21 L C 1.939 178.779 176.870 -0.049 0.000 1.078 21 L CA 1.854 56.632 54.840 -0.104 0.000 0.749 21 L CB -0.397 41.594 42.059 -0.113 0.000 0.901 21 L HN 0.350 nan 8.230 nan 0.000 0.433 22 D N -0.406 119.971 120.400 -0.038 0.000 2.117 22 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 22 D C 2.289 178.590 176.300 0.003 0.000 0.987 22 D CA 1.517 55.510 54.000 -0.012 0.000 0.829 22 D CB -0.027 40.772 40.800 -0.003 0.000 0.961 22 D HN 0.356 nan 8.370 nan 0.000 0.460 23 I N 1.139 121.712 120.570 0.006 0.000 2.439 23 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 23 I C 2.508 178.643 176.117 0.030 0.000 1.139 23 I CA 0.509 61.822 61.300 0.022 0.000 1.438 23 I CB -0.193 37.825 38.000 0.031 0.000 1.085 23 I HN -0.101 nan 8.210 nan 0.000 0.427 24 A N 0.992 123.824 122.820 0.020 0.000 1.898 24 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 24 A C 2.184 179.802 177.584 0.057 0.000 1.181 24 A CA 1.385 53.446 52.037 0.041 0.000 0.620 24 A CB -0.529 18.486 19.000 0.024 0.000 0.819 24 A HN 0.425 nan 8.150 nan 0.000 0.442 25 E N -0.216 120.007 120.200 0.037 0.000 2.130 25 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 25 E C 1.743 178.376 176.600 0.055 0.000 0.998 25 E CA 1.387 57.811 56.400 0.040 0.000 0.806 25 E CB -0.390 29.320 29.700 0.017 0.000 0.738 25 E HN 0.783 nan 8.360 nan 0.000 0.459 26 N N 0.222 118.953 118.700 0.052 0.000 2.459 26 N HA -0.118 4.622 4.740 -0.001 0.000 0.181 26 N C 1.247 176.815 175.510 0.096 0.000 1.046 26 N CA 0.259 53.344 53.050 0.058 0.000 0.904 26 N CB 0.312 38.823 38.487 0.040 0.000 0.964 26 N HN 0.054 nan 8.380 nan 0.000 0.444 27 E N -0.112 120.162 120.200 0.124 0.000 2.476 27 E HA 0.120 4.470 4.350 -0.001 0.000 0.196 27 E C -0.445 176.331 176.600 0.294 0.000 1.029 27 E CA 0.180 56.706 56.400 0.210 0.000 0.896 27 E CB 0.568 30.372 29.700 0.173 0.000 1.012 27 E HN 0.424 nan 8.360 nan 0.000 0.475 28 M N 0.606 120.323 119.600 0.196 0.000 2.126 28 M HA 0.230 4.710 4.480 -0.001 0.000 0.217 28 M C -2.202 174.161 176.300 0.105 0.000 0.873 28 M CA -1.691 53.712 55.300 0.172 0.000 0.707 28 M CB 1.831 34.509 32.600 0.131 0.000 1.515 28 M HN -0.249 nan 8.290 nan 0.000 0.369 29 P HA -0.089 nan 4.420 nan 0.000 0.215 29 P C 1.618 178.794 177.300 -0.206 0.000 1.157 29 P CA 1.469 64.514 63.100 -0.092 0.000 0.863 29 P CB 0.108 31.728 31.700 -0.134 0.000 0.787 30 G N 0.097 108.650 108.800 -0.412 0.000 2.469 30 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 30 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 30 G C 1.552 176.433 174.900 -0.032 0.000 1.150 30 G CA 0.698 45.652 45.100 -0.243 0.000 0.763 30 G HN 0.217 nan 8.290 nan 0.000 0.561 31 L N -0.300 120.944 121.223 0.036 0.000 2.023 31 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 31 L C 3.033 179.917 176.870 0.023 0.000 1.073 31 L CA 0.771 55.648 54.840 0.063 0.000 0.745 31 L CB -0.376 41.744 42.059 0.101 0.000 0.900 31 L HN 0.158 nan 8.230 nan 0.000 0.435 32 M N -0.771 118.833 119.600 0.007 0.000 2.279 32 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 32 M C 2.100 178.378 176.300 -0.037 0.000 1.062 32 M CA 1.319 56.613 55.300 -0.009 0.000 1.099 32 M CB -1.256 31.341 32.600 -0.006 0.000 1.394 32 M HN 0.100 nan 8.290 nan 0.000 0.426 33 R N -0.496 119.970 120.500 -0.057 0.000 2.276 33 R HA 0.071 4.411 4.340 -0.001 0.000 0.203 33 R C 1.695 177.934 176.300 -0.103 0.000 1.017 33 R CA 0.637 56.683 56.100 -0.090 0.000 1.010 33 R CB -0.234 29.997 30.300 -0.114 0.000 0.900 33 R HN 0.296 nan 8.270 nan 0.000 0.469 34 M N -0.537 119.045 119.600 -0.031 0.000 2.357 34 M HA 0.071 4.551 4.480 -0.001 0.000 0.266 34 M C 1.873 178.179 176.300 0.011 0.000 1.095 34 M CA 1.037 56.362 55.300 0.042 0.000 1.156 34 M CB -0.530 32.160 32.600 0.150 0.000 1.365 34 M HN -0.045 nan 8.290 nan 0.000 0.447 35 R N 0.550 121.050 120.500 0.000 0.000 2.080 35 R HA -0.177 4.162 4.340 -0.001 0.000 0.236 35 R C 2.017 178.294 176.300 -0.038 0.000 1.137 35 R CA 1.835 57.935 56.100 -0.000 0.000 0.943 35 R CB -0.510 29.787 30.300 -0.005 0.000 0.846 35 R HN 0.567 nan 8.270 nan 0.000 0.431 36 E N 1.274 121.426 120.200 -0.080 0.000 2.047 36 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 36 E C 2.090 178.600 176.600 -0.150 0.000 0.987 36 E CA 1.487 57.831 56.400 -0.092 0.000 0.799 36 E CB -0.291 29.358 29.700 -0.085 0.000 0.752 36 E HN 0.407 nan 8.360 nan 0.000 0.449 37 M N -0.748 118.668 119.600 -0.307 0.000 2.557 37 M HA 0.040 4.519 4.480 -0.001 0.000 0.259 37 M C 0.596 176.582 176.300 -0.524 0.000 1.086 37 M CA 1.382 56.389 55.300 -0.488 0.000 1.096 37 M CB -0.031 32.128 32.600 -0.735 0.000 1.424 37 M HN 0.039 nan 8.290 nan 0.000 0.488 38 Y N -0.714 119.595 120.300 0.015 0.000 2.499 38 Y HA 0.385 4.936 4.550 0.001 0.000 0.253 38 Y C 2.384 178.295 175.900 0.017 0.000 1.105 38 Y CA -0.693 57.419 58.100 0.020 0.000 1.240 38 Y CB -0.299 38.177 38.460 0.027 0.000 1.289 38 Y HN 0.157 nan 8.280 nan 0.000 0.534 39 S N 0.554 116.318 115.700 0.107 0.000 2.392 39 S HA -0.257 4.212 4.470 -0.001 0.000 0.232 39 S C 2.257 176.898 174.600 0.068 0.000 1.041 39 S CA 1.689 59.931 58.200 0.070 0.000 1.026 39 S CB -0.167 63.050 63.200 0.028 0.000 0.845 39 S HN 0.548 nan 8.310 nan 0.000 0.465 40 A N 0.393 123.255 122.820 0.070 0.000 1.903 40 A HA 0.050 4.369 4.320 -0.001 0.000 0.213 40 A C 2.279 179.910 177.584 0.078 0.000 1.185 40 A CA 1.491 53.564 52.037 0.061 0.000 0.628 40 A CB -0.763 18.266 19.000 0.048 0.000 0.830 40 A HN 0.522 nan 8.150 nan 0.000 0.446 41 S N 0.379 116.149 115.700 0.117 0.000 2.368 41 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 41 S C 0.570 175.219 174.600 0.082 0.000 1.030 41 S CA 1.093 59.359 58.200 0.111 0.000 0.999 41 S CB -0.241 63.061 63.200 0.170 0.000 0.844 41 S HN 0.530 nan 8.310 nan 0.000 0.459 42 K N 0.080 120.535 120.400 0.092 0.000 3.148 42 K HA -0.128 4.192 4.320 -0.001 0.000 0.267 42 K C -2.261 174.381 176.600 0.070 0.000 0.996 42 K CA 0.838 57.168 56.287 0.073 0.000 0.737 42 K CB -2.052 30.486 32.500 0.063 0.000 1.308 42 K HN 0.413 nan 8.250 nan 0.000 0.470 43 P HA -0.126 nan 4.420 nan 0.000 0.228 43 P C 1.184 178.603 177.300 0.198 0.000 1.151 43 P CA 0.697 63.820 63.100 0.039 0.000 0.770 43 P CB 0.180 31.822 31.700 -0.097 0.000 0.786 44 L N -1.009 120.292 121.223 0.131 0.000 2.592 44 L HA 0.096 4.436 4.340 -0.001 0.000 0.227 44 L C 1.156 178.047 176.870 0.035 0.000 1.127 44 L CA -0.141 54.732 54.840 0.055 0.000 0.884 44 L CB -0.404 41.614 42.059 -0.068 0.000 1.065 44 L HN -0.029 nan 8.230 nan 0.000 0.457 45 K N 0.700 121.203 120.400 0.171 0.000 2.489 45 K HA 0.159 4.479 4.320 -0.001 0.000 0.278 45 K C 1.071 177.851 176.600 0.300 0.000 1.000 45 K CA 1.205 57.585 56.287 0.155 0.000 1.012 45 K CB 0.447 33.022 32.500 0.126 0.000 0.903 45 K HN 0.184 nan 8.250 nan 0.000 0.485 46 G N 1.626 110.522 108.800 0.159 0.000 2.225 46 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.254 46 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.254 46 G C 0.208 175.122 174.900 0.023 0.000 0.988 46 G CA 0.158 45.402 45.100 0.241 0.000 0.625 46 G HN 1.064 nan 8.290 nan 0.000 0.527 47 A N 0.242 122.760 122.820 -0.503 0.000 2.327 47 A HA 0.793 5.112 4.320 -0.001 0.000 0.283 47 A C 0.560 177.732 177.584 -0.687 0.000 1.127 47 A CA -0.182 51.088 52.037 -1.278 0.000 0.810 47 A CB 0.459 18.347 19.000 -1.854 0.000 1.066 47 A HN 0.427 nan 8.150 nan 0.000 0.492 48 R N 2.611 122.658 120.500 -0.755 0.000 2.402 48 R HA 0.316 4.656 4.340 -0.001 0.000 0.290 48 R C -1.239 174.613 176.300 -0.745 0.000 1.321 48 R CA -0.165 55.392 56.100 -0.906 0.000 1.283 48 R CB 0.914 30.259 30.300 -1.591 0.000 1.111 48 R HN 0.709 nan 8.270 nan 0.000 0.578 49 I N 2.202 122.622 120.570 -0.250 0.000 2.452 49 I HA 0.135 4.305 4.170 -0.001 0.000 0.287 49 I C 0.519 176.768 176.117 0.221 0.000 1.079 49 I CA 0.039 61.305 61.300 -0.058 0.000 1.387 49 I CB 1.221 39.223 38.000 0.004 0.000 1.404 49 I HN 0.495 nan 8.210 nan 0.000 0.522 50 A N 6.176 129.059 122.820 0.105 0.000 2.412 50 A HA 0.680 4.999 4.320 -0.001 0.000 0.334 50 A C 0.263 177.715 177.584 -0.220 0.000 1.419 50 A CA -0.403 51.678 52.037 0.074 0.000 0.930 50 A CB 0.248 19.297 19.000 0.083 0.000 1.149 50 A HN 0.803 nan 8.150 nan 0.000 0.515 51 G N -0.384 108.119 108.800 -0.494 0.000 2.434 51 G HA2 0.464 4.424 3.960 -0.001 0.000 0.330 51 G HA3 0.464 4.424 3.960 -0.001 0.000 0.330 51 G C -0.515 173.637 174.900 -1.248 0.000 1.155 51 G CA -0.386 44.078 45.100 -1.060 0.000 0.917 51 G HN 0.982 nan 8.290 nan 0.000 0.493 52 C N 3.082 121.846 119.300 -0.894 0.000 3.188 52 C HA 0.712 5.172 4.460 -0.001 0.000 0.230 52 C C -0.442 174.306 174.990 -0.404 0.000 1.239 52 C CA -0.698 57.960 59.018 -0.600 0.000 1.494 52 C CB -2.162 25.369 27.740 -0.349 0.000 1.798 52 C HN 0.585 nan 8.230 nan 0.000 0.458 53 L N 4.585 125.602 121.223 -0.343 0.000 2.401 53 L HA 0.563 4.903 4.340 -0.001 0.000 0.266 53 L C -0.083 176.976 176.870 0.315 0.000 0.991 53 L CA -0.496 54.407 54.840 0.105 0.000 0.818 53 L CB 1.483 43.795 42.059 0.422 0.000 1.321 53 L HN 0.540 nan 8.230 nan 0.000 0.413 54 H N 3.866 123.100 119.070 0.272 0.000 3.209 54 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 54 H C 0.066 175.569 175.328 0.292 0.000 0.936 54 H CA 0.335 56.526 56.048 0.239 0.000 1.392 54 H CB 0.421 30.288 29.762 0.175 0.000 1.349 54 H HN 0.373 nan 8.280 nan 0.000 0.568 55 M N 4.734 124.541 119.600 0.345 0.000 2.557 55 M HA 0.047 4.527 4.480 -0.001 0.000 0.328 55 M C -0.141 176.273 176.300 0.190 0.000 1.423 55 M CA -0.151 55.307 55.300 0.263 0.000 1.418 55 M CB -0.689 32.058 32.600 0.246 0.000 1.381 55 M HN 0.665 nan 8.290 nan 0.000 0.467 56 T N -0.166 114.491 114.554 0.171 0.000 2.807 56 T HA 0.539 4.889 4.350 -0.001 0.000 0.277 56 T C 0.903 175.656 174.700 0.089 0.000 1.006 56 T CA -0.978 61.209 62.100 0.145 0.000 1.006 56 T CB 0.818 69.788 68.868 0.171 0.000 1.274 56 T HN 0.133 nan 8.240 nan 0.000 0.569 57 V N 0.880 120.840 119.914 0.076 0.000 2.358 57 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 57 V C 2.688 178.812 176.094 0.050 0.000 1.047 57 V CA 1.990 64.290 62.300 0.001 0.000 1.035 57 V CB -1.033 30.762 31.823 -0.047 0.000 0.658 57 V HN 0.856 nan 8.190 nan 0.000 0.452 58 E N 0.102 120.388 120.200 0.142 0.000 2.051 58 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 58 E C 2.303 179.166 176.600 0.440 0.000 0.991 58 E CA 1.885 58.461 56.400 0.293 0.000 0.799 58 E CB -0.673 29.188 29.700 0.269 0.000 0.748 58 E HN 0.534 nan 8.360 nan 0.000 0.449 59 T N 0.321 115.051 114.554 0.294 0.000 2.867 59 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 59 T C 1.864 176.352 174.700 -0.354 0.000 1.057 59 T CA 1.114 63.128 62.100 -0.144 0.000 1.136 59 T CB -0.285 68.553 68.868 -0.050 0.000 0.874 59 T HN 0.277 nan 8.240 nan 0.000 0.466 60 A N 1.037 123.741 122.820 -0.194 0.000 1.972 60 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 60 A C 2.481 179.945 177.584 -0.201 0.000 1.169 60 A CA 1.219 53.118 52.037 -0.230 0.000 0.635 60 A CB -0.710 18.205 19.000 -0.143 0.000 0.810 60 A HN 0.412 nan 8.150 nan 0.000 0.446 61 V N -0.395 119.452 119.914 -0.111 0.000 2.591 61 V HA -0.138 3.981 4.120 -0.001 0.000 0.249 61 V C 2.415 178.442 176.094 -0.111 0.000 1.053 61 V CA 1.526 63.787 62.300 -0.065 0.000 1.068 61 V CB -0.860 30.983 31.823 0.034 0.000 0.689 61 V HN 0.615 nan 8.190 nan 0.000 0.462 62 L N -0.127 120.967 121.223 -0.215 0.000 2.109 62 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 62 L C 2.182 178.829 176.870 -0.373 0.000 1.086 62 L CA 1.691 56.331 54.840 -0.334 0.000 0.760 62 L CB -0.331 41.231 42.059 -0.828 0.000 0.910 62 L HN 0.153 nan 8.230 nan 0.000 0.437 63 I N -0.086 120.176 120.570 -0.513 0.000 2.113 63 I HA -0.239 3.930 4.170 -0.001 0.000 0.238 63 I C 2.481 178.438 176.117 -0.267 0.000 1.070 63 I CA 1.509 62.496 61.300 -0.521 0.000 1.332 63 I CB -0.476 37.111 38.000 -0.687 0.000 1.044 63 I HN 0.300 nan 8.210 nan 0.000 0.402 64 E N -0.026 120.045 120.200 -0.216 0.000 2.209 64 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 64 E C 2.102 178.651 176.600 -0.085 0.000 0.993 64 E CA 1.633 57.956 56.400 -0.129 0.000 0.819 64 E CB -0.252 29.383 29.700 -0.108 0.000 0.745 64 E HN 0.473 nan 8.360 nan 0.000 0.477 65 T N 1.114 115.616 114.554 -0.086 0.000 2.896 65 T HA 0.014 4.364 4.350 -0.001 0.000 0.263 65 T C 1.948 176.630 174.700 -0.030 0.000 1.050 65 T CA 0.229 62.306 62.100 -0.038 0.000 1.140 65 T CB 0.033 68.890 68.868 -0.019 0.000 0.877 65 T HN 0.071 nan 8.240 nan 0.000 0.457 66 L N 0.670 121.853 121.223 -0.067 0.000 2.046 66 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 66 L C 2.574 179.422 176.870 -0.037 0.000 1.077 66 L CA 1.125 55.934 54.840 -0.051 0.000 0.747 66 L CB -0.541 41.475 42.059 -0.071 0.000 0.896 66 L HN 0.167 nan 8.230 nan 0.000 0.432 67 V N 0.016 119.902 119.914 -0.046 0.000 2.343 67 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 67 V C 2.736 178.824 176.094 -0.011 0.000 1.051 67 V CA 1.689 63.972 62.300 -0.027 0.000 1.036 67 V CB -0.817 30.983 31.823 -0.038 0.000 0.654 67 V HN 0.497 nan 8.190 nan 0.000 0.451 68 A N -0.314 122.500 122.820 -0.010 0.000 1.986 68 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 68 A C 1.815 179.417 177.584 0.031 0.000 1.171 68 A CA 1.660 53.702 52.037 0.009 0.000 0.640 68 A CB -0.452 18.554 19.000 0.010 0.000 0.811 68 A HN 0.459 nan 8.150 nan 0.000 0.451 69 L N -1.072 120.171 121.223 0.033 0.000 2.627 69 L HA 0.299 4.638 4.340 -0.001 0.000 0.232 69 L C 1.701 178.590 176.870 0.033 0.000 1.150 69 L CA 0.980 55.850 54.840 0.051 0.000 0.917 69 L CB -0.489 41.603 42.059 0.055 0.000 1.104 69 L HN 0.598 nan 8.230 nan 0.000 0.445 70 G N -1.511 107.301 108.800 0.020 0.000 2.195 70 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.246 70 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.246 70 G C 0.650 175.542 174.900 -0.013 0.000 0.984 70 G CA 0.071 45.182 45.100 0.018 0.000 0.633 70 G HN 0.657 nan 8.290 nan 0.000 0.525 71 A N -0.023 122.767 122.820 -0.050 0.000 2.406 71 A HA 0.611 4.931 4.320 -0.001 0.000 0.243 71 A C 0.324 177.891 177.584 -0.028 0.000 1.082 71 A CA 0.541 52.514 52.037 -0.106 0.000 0.786 71 A CB 0.362 19.282 19.000 -0.134 0.000 1.029 71 A HN 0.460 nan 8.150 nan 0.000 0.495 72 E N 0.431 120.621 120.200 -0.015 0.000 2.113 72 E HA 0.500 4.850 4.350 -0.001 0.000 0.273 72 E C -1.145 175.665 176.600 0.349 0.000 0.924 72 E CA -0.414 56.081 56.400 0.160 0.000 0.764 72 E CB 1.345 31.173 29.700 0.213 0.000 1.104 72 E HN 0.449 nan 8.360 nan 0.000 0.406 73 V N 4.024 124.111 119.914 0.289 0.000 2.850 73 V HA 0.594 4.714 4.120 -0.001 0.000 0.315 73 V C -0.003 176.202 176.094 0.186 0.000 1.064 73 V CA -0.845 61.643 62.300 0.314 0.000 0.979 73 V CB 1.860 33.805 31.823 0.204 0.000 1.039 73 V HN 0.631 nan 8.190 nan 0.000 0.452 74 R N 1.770 122.390 120.500 0.199 0.000 2.508 74 R HA 0.331 4.670 4.340 -0.001 0.000 0.283 74 R C -1.799 174.650 176.300 0.248 0.000 1.120 74 R CA -0.407 55.724 56.100 0.051 0.000 0.958 74 R CB 2.325 32.409 30.300 -0.359 0.000 1.215 74 R HN 0.799 nan 8.270 nan 0.000 0.427 75 W N 1.592 122.925 121.300 0.055 0.000 2.820 75 W HA 0.558 5.219 4.660 0.001 0.000 0.350 75 W C -0.597 175.991 176.519 0.114 0.000 1.116 75 W CA -0.383 56.992 57.345 0.049 0.000 1.146 75 W CB 2.435 31.902 29.460 0.012 0.000 1.433 75 W HN 0.608 nan 8.180 nan 0.000 0.561 76 S N 1.117 116.794 115.700 -0.038 0.000 2.543 76 S HA 0.307 4.777 4.470 -0.001 0.000 0.274 76 S C -1.041 173.549 174.600 -0.017 0.000 1.149 76 S CA -0.656 57.577 58.200 0.054 0.000 0.866 76 S CB 1.361 64.514 63.200 -0.077 0.000 1.111 76 S HN 0.451 nan 8.310 nan 0.000 0.457 77 S N 0.268 116.038 115.700 0.116 0.000 2.603 77 S HA 0.363 4.832 4.470 -0.001 0.000 0.268 77 S C 1.074 175.713 174.600 0.066 0.000 1.317 77 S CA -0.167 58.099 58.200 0.110 0.000 1.012 77 S CB 0.216 63.498 63.200 0.136 0.000 0.926 77 S HN 1.753 nan 8.310 nan 0.000 0.539 78 C N 3.553 122.802 119.300 -0.084 0.000 2.492 78 C HA 0.579 5.039 4.460 -0.001 0.000 0.317 78 C C 0.108 175.001 174.990 -0.163 0.000 1.347 78 C CA -0.917 58.082 59.018 -0.031 0.000 1.759 78 C CB -2.189 25.447 27.740 -0.173 0.000 2.127 78 C HN 0.730 nan 8.230 nan 0.000 0.579 79 N N 0.895 119.496 118.700 -0.165 0.000 2.521 79 N HA 0.209 4.948 4.740 -0.001 0.000 0.269 79 N C 0.405 175.743 175.510 -0.286 0.000 1.079 79 N CA -0.269 52.596 53.050 -0.308 0.000 0.980 79 N CB 1.462 39.911 38.487 -0.063 0.000 1.667 79 N HN 0.450 nan 8.380 nan 0.000 0.498 80 I N -0.727 119.513 120.570 -0.550 0.000 3.083 80 I HA 0.053 4.222 4.170 -0.001 0.000 0.273 80 I C -0.158 175.866 176.117 -0.154 0.000 1.297 80 I CA 1.078 62.099 61.300 -0.464 0.000 1.452 80 I CB -0.249 37.356 38.000 -0.657 0.000 1.078 80 I HN 0.193 nan 8.210 nan 0.000 0.484 81 F N 0.813 120.725 119.950 -0.063 0.000 2.817 81 F HA 0.216 4.744 4.527 0.000 0.000 0.333 81 F C 2.388 178.207 175.800 0.031 0.000 1.085 81 F CA -0.218 57.777 58.000 -0.008 0.000 1.170 81 F CB -0.510 38.488 39.000 -0.003 0.000 1.066 81 F HN 0.118 nan 8.300 nan 0.000 0.564 82 S N -1.498 114.339 115.700 0.229 0.000 2.527 82 S HA 0.016 4.485 4.470 -0.001 0.000 0.222 82 S C 0.916 175.636 174.600 0.199 0.000 0.985 82 S CA 0.216 58.556 58.200 0.234 0.000 0.921 82 S CB -0.916 62.571 63.200 0.479 0.000 0.772 82 S HN 0.097 nan 8.310 nan 0.000 0.529 83 T N 2.994 117.651 114.554 0.172 0.000 2.870 83 T HA 0.218 4.568 4.350 -0.001 0.000 0.300 83 T C -0.307 174.458 174.700 0.108 0.000 0.989 83 T CA 0.025 62.219 62.100 0.156 0.000 1.139 83 T CB 0.839 69.798 68.868 0.153 0.000 0.920 83 T HN 0.333 nan 8.240 nan 0.000 0.537 84 Q N 2.277 122.127 119.800 0.083 0.000 2.441 84 Q HA 0.134 4.473 4.340 -0.001 0.000 0.234 84 Q C 0.494 176.484 176.000 -0.017 0.000 1.078 84 Q CA -0.397 55.382 55.803 -0.040 0.000 0.907 84 Q CB 0.610 29.373 28.738 0.042 0.000 1.269 84 Q HN 0.492 nan 8.270 nan 0.000 0.502 85 D N 0.908 121.284 120.400 -0.041 0.000 2.315 85 D HA -0.199 4.440 4.640 -0.001 0.000 0.211 85 D C 1.305 177.658 176.300 0.088 0.000 0.977 85 D CA 1.241 55.279 54.000 0.063 0.000 0.894 85 D CB 0.288 41.151 40.800 0.103 0.000 0.910 85 D HN 0.655 nan 8.370 nan 0.000 0.490 86 H N -0.824 118.201 119.070 -0.075 0.000 2.431 86 H HA 0.363 4.918 4.556 -0.001 0.000 0.295 86 H C 1.885 177.125 175.328 -0.148 0.000 1.038 86 H CA 0.824 56.790 56.048 -0.136 0.000 1.360 86 H CB -0.837 28.645 29.762 -0.466 0.000 1.433 86 H HN 0.018 nan 8.280 nan 0.000 0.536 87 A N 1.654 124.715 122.820 0.401 0.000 1.930 87 A HA 0.111 4.430 4.320 -0.001 0.000 0.217 87 A C 2.651 180.253 177.584 0.031 0.000 1.175 87 A CA 1.828 53.900 52.037 0.059 0.000 0.627 87 A CB -1.147 17.906 19.000 0.088 0.000 0.815 87 A HN 0.594 nan 8.150 nan 0.000 0.443 88 A N 0.021 122.894 122.820 0.089 0.000 1.877 88 A HA 0.138 4.458 4.320 -0.001 0.000 0.216 88 A C 2.517 180.126 177.584 0.042 0.000 1.186 88 A CA 2.183 54.268 52.037 0.081 0.000 0.620 88 A CB -1.057 18.035 19.000 0.152 0.000 0.822 88 A HN 1.040 nan 8.150 nan 0.000 0.443 89 A N -0.197 122.660 122.820 0.062 0.000 1.902 89 A HA 0.174 4.494 4.320 -0.001 0.000 0.217 89 A C 2.509 180.067 177.584 -0.042 0.000 1.181 89 A CA 2.069 54.124 52.037 0.029 0.000 0.623 89 A CB -1.051 17.997 19.000 0.080 0.000 0.818 89 A HN 1.108 nan 8.150 nan 0.000 0.443 90 A N -0.222 122.574 122.820 -0.039 0.000 1.940 90 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 90 A C 2.030 179.551 177.584 -0.105 0.000 1.176 90 A CA 1.680 53.673 52.037 -0.074 0.000 0.631 90 A CB -0.441 18.500 19.000 -0.097 0.000 0.814 90 A HN 0.417 nan 8.150 nan 0.000 0.446 91 I N -0.400 120.103 120.570 -0.112 0.000 2.233 91 I HA -0.164 4.006 4.170 -0.001 0.000 0.243 91 I C 2.948 178.957 176.117 -0.180 0.000 1.093 91 I CA 1.330 62.547 61.300 -0.139 0.000 1.380 91 I CB -1.500 36.416 38.000 -0.140 0.000 1.067 91 I HN 0.363 nan 8.210 nan 0.000 0.413 92 A N 0.487 123.172 122.820 -0.224 0.000 1.908 92 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 92 A C 2.236 179.536 177.584 -0.473 0.000 1.181 92 A CA 1.728 53.491 52.037 -0.456 0.000 0.627 92 A CB -0.475 18.172 19.000 -0.589 0.000 0.818 92 A HN 0.184 nan 8.150 nan 0.000 0.445 93 K N 0.350 120.573 120.400 -0.294 0.000 2.280 93 K HA 0.056 4.376 4.320 -0.001 0.000 0.202 93 K C 1.570 178.077 176.600 -0.155 0.000 1.047 93 K CA 1.279 57.445 56.287 -0.202 0.000 0.942 93 K CB -0.614 31.819 32.500 -0.111 0.000 0.739 93 K HN 0.387 nan 8.250 nan 0.000 0.457 94 A N -1.147 121.583 122.820 -0.151 0.000 2.251 94 A HA 0.358 4.677 4.320 -0.001 0.000 0.209 94 A C 1.293 178.813 177.584 -0.106 0.000 1.187 94 A CA 0.779 52.750 52.037 -0.109 0.000 0.823 94 A CB -0.245 18.696 19.000 -0.099 0.000 0.846 94 A HN 0.397 nan 8.150 nan 0.000 0.486 95 G N -0.966 107.745 108.800 -0.148 0.000 2.175 95 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 95 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 95 G C 0.078 174.920 174.900 -0.096 0.000 0.982 95 G CA 0.120 45.151 45.100 -0.114 0.000 0.641 95 G HN 0.422 nan 8.290 nan 0.000 0.527 96 I N 2.423 122.923 120.570 -0.117 0.000 2.441 96 I HA 0.319 4.489 4.170 -0.001 0.000 0.287 96 I C -1.911 174.153 176.117 -0.089 0.000 1.049 96 I CA -2.258 58.994 61.300 -0.080 0.000 1.381 96 I CB 1.229 39.176 38.000 -0.088 0.000 1.409 96 I HN -0.148 nan 8.210 nan 0.000 0.523 97 P HA 0.073 nan 4.420 nan 0.000 0.269 97 P C -0.768 176.494 177.300 -0.062 0.000 1.252 97 P CA 0.082 63.155 63.100 -0.044 0.000 0.780 97 P CB 0.644 32.400 31.700 0.093 0.000 0.829 98 V N 5.626 125.375 119.914 -0.275 0.000 2.531 98 V HA 0.557 4.677 4.120 -0.001 0.000 0.301 98 V C -1.446 174.443 176.094 -0.342 0.000 1.034 98 V CA -0.751 61.490 62.300 -0.099 0.000 0.865 98 V CB 0.843 32.669 31.823 0.005 0.000 0.995 98 V HN 0.234 nan 8.190 nan 0.000 0.424 99 F N 6.348 126.442 119.950 0.241 0.000 2.449 99 F HA 0.848 5.376 4.527 0.000 0.000 0.329 99 F C 0.403 176.385 175.800 0.303 0.000 1.245 99 F CA 0.047 58.234 58.000 0.311 0.000 1.193 99 F CB 1.338 40.449 39.000 0.184 0.000 1.425 99 F HN 0.730 nan 8.300 nan 0.000 0.544 100 A N 1.951 125.016 122.820 0.408 0.000 2.547 100 A HA 0.814 5.134 4.320 -0.001 0.000 0.297 100 A C -2.001 175.818 177.584 0.391 0.000 1.056 100 A CA -0.704 51.508 52.037 0.291 0.000 0.688 100 A CB 1.135 20.277 19.000 0.237 0.000 1.282 100 A HN 0.625 nan 8.150 nan 0.000 0.400 101 W N 1.296 122.713 121.300 0.196 0.000 3.296 101 W HA 0.710 5.370 4.660 -0.000 0.000 0.314 101 W C -0.894 175.721 176.519 0.161 0.000 1.238 101 W CA -0.989 56.449 57.345 0.154 0.000 1.193 101 W CB 1.027 30.567 29.460 0.134 0.000 1.383 101 W HN 0.735 nan 8.180 nan 0.000 0.545 102 K N 2.432 123.032 120.400 0.334 0.000 2.383 102 K HA 0.461 4.781 4.320 -0.001 0.000 0.286 102 K C 0.801 177.609 176.600 0.346 0.000 1.051 102 K CA 1.182 57.619 56.287 0.250 0.000 0.974 102 K CB 0.085 32.702 32.500 0.196 0.000 0.968 102 K HN 1.453 nan 8.250 nan 0.000 0.475 103 G N 3.228 112.227 108.800 0.331 0.000 2.392 103 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.215 103 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.215 103 G C -0.634 174.459 174.900 0.321 0.000 1.097 103 G CA -0.164 45.202 45.100 0.445 0.000 0.840 103 G HN 0.659 nan 8.290 nan 0.000 0.492 104 E N 0.220 120.379 120.200 -0.069 0.000 2.312 104 E HA 0.605 4.955 4.350 -0.001 0.000 0.259 104 E C 0.788 177.389 176.600 0.001 0.000 1.122 104 E CA -0.177 56.120 56.400 -0.173 0.000 0.922 104 E CB 0.852 30.122 29.700 -0.716 0.000 1.109 104 E HN 0.458 nan 8.360 nan 0.000 0.442 105 T N -1.551 113.056 114.554 0.088 0.000 2.929 105 T HA 0.104 4.454 4.350 -0.001 0.000 0.284 105 T C 0.537 175.274 174.700 0.062 0.000 1.014 105 T CA -0.820 61.327 62.100 0.079 0.000 1.051 105 T CB 1.178 70.119 68.868 0.122 0.000 1.028 105 T HN 0.249 nan 8.240 nan 0.000 0.485 106 D N 1.423 121.846 120.400 0.037 0.000 2.170 106 D HA -0.150 4.489 4.640 -0.001 0.000 0.193 106 D C 1.728 178.113 176.300 0.141 0.000 1.004 106 D CA 1.716 55.764 54.000 0.080 0.000 0.860 106 D CB 0.002 40.828 40.800 0.043 0.000 0.931 106 D HN 0.743 nan 8.370 nan 0.000 0.448 107 E N 0.683 120.948 120.200 0.108 0.000 2.028 107 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 107 E C 2.118 178.808 176.600 0.151 0.000 0.988 107 E CA 0.986 57.454 56.400 0.112 0.000 0.799 107 E CB -0.232 29.520 29.700 0.086 0.000 0.755 107 E HN 0.472 nan 8.360 nan 0.000 0.447 108 E N -0.323 119.969 120.200 0.154 0.000 2.110 108 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 108 E C 1.932 178.642 176.600 0.183 0.000 0.988 108 E CA 1.049 57.564 56.400 0.192 0.000 0.804 108 E CB -0.351 29.509 29.700 0.266 0.000 0.745 108 E HN 0.307 nan 8.360 nan 0.000 0.458 109 Y N 1.692 121.971 120.300 -0.034 0.000 2.207 109 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 109 Y C 1.955 177.853 175.900 -0.003 0.000 1.156 109 Y CA 1.188 59.240 58.100 -0.080 0.000 1.182 109 Y CB -0.207 38.180 38.460 -0.121 0.000 0.979 109 Y HN 0.000 nan 8.280 nan 0.000 0.521 110 L N -1.305 119.861 121.223 -0.095 0.000 2.072 110 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 110 L C 2.342 179.169 176.870 -0.073 0.000 1.079 110 L CA 1.661 56.397 54.840 -0.173 0.000 0.752 110 L CB -0.588 41.459 42.059 -0.020 0.000 0.906 110 L HN 0.548 nan 8.230 nan 0.000 0.436 111 W N 0.083 121.314 121.300 -0.114 0.000 2.338 111 W HA -0.279 4.382 4.660 0.002 0.000 0.304 111 W C 2.528 178.960 176.519 -0.145 0.000 1.212 111 W CA 1.725 59.019 57.345 -0.085 0.000 1.264 111 W CB -0.422 29.041 29.460 0.004 0.000 1.142 111 W HN 0.164 nan 8.180 nan 0.000 0.512 112 C N 0.330 119.746 119.300 0.195 0.000 2.425 112 C HA -0.194 4.266 4.460 -0.001 0.000 0.277 112 C C 2.680 177.498 174.990 -0.287 0.000 1.280 112 C CA 1.255 60.287 59.018 0.024 0.000 1.744 112 C CB -1.419 26.416 27.740 0.158 0.000 1.989 112 C HN 0.385 nan 8.230 nan 0.000 0.491 113 I N 0.719 121.087 120.570 -0.338 0.000 2.133 113 I HA -0.151 4.019 4.170 -0.001 0.000 0.238 113 I C 2.508 178.385 176.117 -0.400 0.000 1.074 113 I CA 1.383 62.454 61.300 -0.382 0.000 1.342 113 I CB -0.844 36.905 38.000 -0.418 0.000 1.053 113 I HN 0.342 nan 8.210 nan 0.000 0.404 114 E N 0.908 120.879 120.200 -0.381 0.000 2.219 114 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 114 E C 2.002 178.315 176.600 -0.480 0.000 0.998 114 E CA 1.012 57.205 56.400 -0.345 0.000 0.818 114 E CB -0.325 29.242 29.700 -0.222 0.000 0.741 114 E HN 0.597 nan 8.360 nan 0.000 0.477 115 Q N -0.174 119.159 119.800 -0.779 0.000 2.369 115 Q HA -0.056 4.284 4.340 -0.001 0.000 0.206 115 Q C 2.018 177.566 176.000 -0.754 0.000 0.963 115 Q CA 1.413 56.590 55.803 -1.044 0.000 0.894 115 Q CB -0.025 27.478 28.738 -2.059 0.000 0.965 115 Q HN 0.376 nan 8.270 nan 0.000 0.475 116 T N -2.877 111.368 114.554 -0.516 0.000 3.086 116 T HA 0.155 4.505 4.350 -0.001 0.000 0.250 116 T C 1.765 176.329 174.700 -0.228 0.000 1.074 116 T CA -0.109 61.791 62.100 -0.334 0.000 0.988 116 T CB -0.086 68.650 68.868 -0.219 0.000 0.988 116 T HN 0.121 nan 8.240 nan 0.000 0.530 117 L N 0.033 121.095 121.223 -0.270 0.000 2.217 117 L HA 0.208 4.548 4.340 -0.001 0.000 0.211 117 L C 1.016 177.736 176.870 -0.250 0.000 1.107 117 L CA 0.622 55.298 54.840 -0.273 0.000 0.783 117 L CB -0.533 41.264 42.059 -0.436 0.000 0.919 117 L HN 0.356 nan 8.230 nan 0.000 0.442 118 H N -0.717 118.382 119.070 0.048 0.000 2.495 118 H HA 0.474 5.029 4.556 -0.002 0.000 0.348 118 H C -0.934 174.462 175.328 0.113 0.000 1.113 118 H CA -0.678 55.456 56.048 0.144 0.000 1.195 118 H CB 1.671 31.445 29.762 0.020 0.000 1.521 118 H HN -0.199 nan 8.280 nan 0.000 0.509 119 F N 1.416 121.422 119.950 0.094 0.000 2.594 119 F HA 0.207 4.735 4.527 0.001 0.000 0.335 119 F C 1.828 177.659 175.800 0.052 0.000 1.058 119 F CA -1.177 56.856 58.000 0.054 0.000 0.981 119 F CB 0.984 39.997 39.000 0.021 0.000 1.289 119 F HN 0.335 nan 8.300 nan 0.000 0.490 120 K N 0.185 120.716 120.400 0.218 0.000 2.015 120 K HA -0.217 4.103 4.320 -0.001 0.000 0.216 120 K C 0.353 177.024 176.600 0.118 0.000 1.052 120 K CA 2.373 58.737 56.287 0.130 0.000 0.937 120 K CB -0.943 31.620 32.500 0.105 0.000 0.719 120 K HN 0.631 nan 8.250 nan 0.000 0.446 121 D N 0.602 121.080 120.400 0.129 0.000 2.319 121 D HA 0.295 4.935 4.640 -0.001 0.000 0.230 121 D C 0.853 177.203 176.300 0.083 0.000 1.094 121 D CA 0.455 54.507 54.000 0.086 0.000 0.856 121 D CB 0.442 41.282 40.800 0.066 0.000 0.915 121 D HN 0.548 nan 8.370 nan 0.000 0.517 122 G N -0.046 108.831 108.800 0.129 0.000 2.359 122 G HA2 0.113 4.073 3.960 -0.001 0.000 0.303 122 G HA3 0.113 4.073 3.960 -0.001 0.000 0.303 122 G C -3.163 171.854 174.900 0.194 0.000 1.293 122 G CA -1.085 44.088 45.100 0.123 0.000 0.964 122 G HN -0.055 nan 8.290 nan 0.000 0.531 123 P HA 0.448 nan 4.420 nan 0.000 0.275 123 P C 0.726 177.986 177.300 -0.067 0.000 1.266 123 P CA -0.560 62.642 63.100 0.169 0.000 0.793 123 P CB 0.526 32.315 31.700 0.149 0.000 1.074 124 L N -0.227 120.926 121.223 -0.116 0.000 2.485 124 L HA 0.209 4.548 4.340 -0.001 0.000 0.275 124 L C 0.624 177.347 176.870 -0.245 0.000 1.207 124 L CA -0.101 54.544 54.840 -0.325 0.000 0.855 124 L CB -0.385 41.587 42.059 -0.145 0.000 1.114 124 L HN 0.336 nan 8.230 nan 0.000 0.485 125 N N 2.170 120.681 118.700 -0.315 0.000 2.177 125 N HA 0.288 5.028 4.740 -0.001 0.000 0.218 125 N C -0.434 174.978 175.510 -0.164 0.000 1.182 125 N CA -0.189 52.762 53.050 -0.164 0.000 0.882 125 N CB 0.672 39.103 38.487 -0.093 0.000 1.052 125 N HN 0.554 nan 8.380 nan 0.000 0.519 126 M N 0.563 120.018 119.600 -0.243 0.000 2.520 126 M HA 0.458 4.938 4.480 -0.001 0.000 0.280 126 M C -1.689 174.513 176.300 -0.164 0.000 1.232 126 M CA -0.505 54.676 55.300 -0.198 0.000 0.892 126 M CB 2.398 34.813 32.600 -0.308 0.000 1.728 126 M HN -0.073 nan 8.290 nan 0.000 0.475 127 I N 2.245 122.740 120.570 -0.125 0.000 2.533 127 I HA 0.492 4.662 4.170 -0.001 0.000 0.290 127 I C -0.975 175.067 176.117 -0.126 0.000 1.056 127 I CA -0.557 60.665 61.300 -0.130 0.000 1.057 127 I CB 2.570 40.503 38.000 -0.111 0.000 1.240 127 I HN 0.519 nan 8.210 nan 0.000 0.423 128 L N 5.787 126.907 121.223 -0.172 0.000 2.408 128 L HA 0.469 4.808 4.340 -0.001 0.000 0.257 128 L C -1.129 175.595 176.870 -0.243 0.000 1.053 128 L CA -0.273 54.478 54.840 -0.147 0.000 0.922 128 L CB 0.592 42.612 42.059 -0.064 0.000 1.261 128 L HN 0.536 nan 8.230 nan 0.000 0.458 129 D N 1.807 122.107 120.400 -0.167 0.000 2.277 129 D HA 0.322 4.962 4.640 -0.001 0.000 0.250 129 D C -1.091 175.140 176.300 -0.116 0.000 1.032 129 D CA 0.041 53.940 54.000 -0.170 0.000 0.947 129 D CB 1.696 42.417 40.800 -0.132 0.000 1.159 129 D HN 0.305 nan 8.370 nan 0.000 0.460 130 D N 0.391 120.719 120.400 -0.120 0.000 2.386 130 D HA 0.447 5.087 4.640 -0.001 0.000 0.247 130 D C 0.506 176.695 176.300 -0.185 0.000 1.336 130 D CA -0.064 53.861 54.000 -0.126 0.000 0.976 130 D CB 0.514 41.284 40.800 -0.050 0.000 1.257 130 D HN 0.559 nan 8.370 nan 0.000 0.570 131 G N 1.994 110.603 108.800 -0.318 0.000 2.253 131 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.209 131 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.209 131 G C 1.027 176.008 174.900 0.134 0.000 0.997 131 G CA 0.423 45.362 45.100 -0.268 0.000 0.640 131 G HN 1.515 nan 8.290 nan 0.000 0.496 132 G N -0.271 108.569 108.800 0.066 0.000 2.175 132 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 132 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 132 G C 0.710 175.662 174.900 0.086 0.000 0.982 132 G CA 1.118 46.261 45.100 0.071 0.000 0.641 132 G HN 0.597 nan 8.290 nan 0.000 0.527 133 D N 0.033 120.511 120.400 0.130 0.000 2.117 133 D HA 0.020 4.659 4.640 -0.001 0.000 0.198 133 D C 2.541 178.807 176.300 -0.056 0.000 0.982 133 D CA 0.793 54.837 54.000 0.073 0.000 0.828 133 D CB -0.026 40.854 40.800 0.134 0.000 0.967 133 D HN 0.403 nan 8.370 nan 0.000 0.464 134 L N 1.015 122.177 121.223 -0.101 0.000 2.005 134 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 134 L C 2.666 179.470 176.870 -0.110 0.000 1.072 134 L CA 1.816 56.560 54.840 -0.159 0.000 0.744 134 L CB -0.734 41.207 42.059 -0.197 0.000 0.895 134 L HN 0.166 nan 8.230 nan 0.000 0.433 135 T N -2.785 111.728 114.554 -0.068 0.000 2.803 135 T HA -0.200 4.150 4.350 -0.001 0.000 0.269 135 T C 1.433 176.158 174.700 0.041 0.000 1.052 135 T CA 1.997 64.097 62.100 -0.000 0.000 1.136 135 T CB -0.354 68.483 68.868 -0.053 0.000 0.864 135 T HN 0.314 nan 8.240 nan 0.000 0.467 136 N N 0.686 119.367 118.700 -0.032 0.000 2.220 136 N HA 0.190 4.930 4.740 -0.001 0.000 0.182 136 N C 1.633 177.138 175.510 -0.009 0.000 1.023 136 N CA 0.831 53.868 53.050 -0.022 0.000 0.856 136 N CB -0.464 38.001 38.487 -0.037 0.000 0.997 136 N HN 0.239 nan 8.380 nan 0.000 0.429 137 L N 1.074 122.249 121.223 -0.080 0.000 2.043 137 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 137 L C 1.652 178.392 176.870 -0.218 0.000 1.075 137 L CA 1.566 56.312 54.840 -0.158 0.000 0.752 137 L CB -0.411 41.492 42.059 -0.261 0.000 0.891 137 L HN 0.254 nan 8.230 nan 0.000 0.432 138 I N -1.458 118.993 120.570 -0.199 0.000 2.233 138 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 138 I C 2.421 178.526 176.117 -0.021 0.000 1.093 138 I CA 1.333 62.532 61.300 -0.169 0.000 1.380 138 I CB -0.628 37.291 38.000 -0.134 0.000 1.067 138 I HN 0.376 nan 8.210 nan 0.000 0.413 139 H N 0.254 119.288 119.070 -0.061 0.000 2.319 139 H HA -0.170 4.389 4.556 0.005 0.000 0.299 139 H C 2.298 177.625 175.328 -0.002 0.000 1.092 139 H CA 2.494 58.527 56.048 -0.026 0.000 1.302 139 H CB -0.022 29.721 29.762 -0.032 0.000 1.373 139 H HN 0.319 nan 8.280 nan 0.000 0.497 140 T N -2.525 112.107 114.554 0.130 0.000 3.060 140 T HA 0.110 4.460 4.350 -0.001 0.000 0.249 140 T C 1.544 176.297 174.700 0.088 0.000 1.079 140 T CA 0.464 62.615 62.100 0.086 0.000 1.013 140 T CB 0.353 69.255 68.868 0.057 0.000 0.975 140 T HN 0.023 nan 8.240 nan 0.000 0.518 141 K N -0.306 120.183 120.400 0.149 0.000 2.462 141 K HA 0.275 4.595 4.320 -0.001 0.000 0.201 141 K C -0.013 176.799 176.600 0.355 0.000 1.268 141 K CA 0.329 56.773 56.287 0.262 0.000 0.933 141 K CB 0.634 33.350 32.500 0.360 0.000 1.162 141 K HN 0.322 nan 8.250 nan 0.000 0.527 142 H N -0.677 118.371 119.070 -0.038 0.000 2.534 142 H HA 0.303 4.857 4.556 -0.003 0.000 0.250 142 H C -2.256 173.035 175.328 -0.061 0.000 1.256 142 H CA -2.643 53.377 56.048 -0.047 0.000 1.000 142 H CB 0.216 29.938 29.762 -0.067 0.000 1.801 142 H HN 0.011 nan 8.280 nan 0.000 0.569 143 P HA -0.227 nan 4.420 nan 0.000 0.218 143 P C 1.155 178.437 177.300 -0.030 0.000 1.150 143 P CA 1.529 64.616 63.100 -0.022 0.000 0.841 143 P CB 0.433 32.124 31.700 -0.015 0.000 0.784 144 Q N -0.890 118.906 119.800 -0.007 0.000 2.226 144 Q HA -0.083 4.256 4.340 -0.001 0.000 0.204 144 Q C 2.084 178.081 176.000 -0.005 0.000 0.975 144 Q CA 1.092 56.892 55.803 -0.006 0.000 0.866 144 Q CB -1.226 27.513 28.738 0.002 0.000 0.915 144 Q HN 0.289 nan 8.270 nan 0.000 0.440 145 L N -0.513 120.713 121.223 0.005 0.000 2.217 145 L HA -0.101 4.239 4.340 -0.001 0.000 0.211 145 L C 1.673 178.512 176.870 -0.051 0.000 1.107 145 L CA 0.276 55.109 54.840 -0.011 0.000 0.783 145 L CB -0.467 41.588 42.059 -0.007 0.000 0.919 145 L HN 0.253 nan 8.230 nan 0.000 0.442 146 L N 0.356 121.528 121.223 -0.086 0.000 1.965 146 L HA -0.308 4.032 4.340 -0.001 0.000 0.226 146 L C 2.768 179.590 176.870 -0.079 0.000 1.083 146 L CA 2.309 57.068 54.840 -0.134 0.000 0.790 146 L CB -1.160 40.780 42.059 -0.198 0.000 0.898 146 L HN 0.228 nan 8.230 nan 0.000 0.439 147 S N -0.805 114.861 115.700 -0.056 0.000 2.441 147 S HA -0.176 4.294 4.470 -0.001 0.000 0.242 147 S C 1.798 176.389 174.600 -0.015 0.000 1.018 147 S CA 1.104 59.286 58.200 -0.030 0.000 0.988 147 S CB -0.914 62.273 63.200 -0.021 0.000 0.778 147 S HN 0.622 nan 8.310 nan 0.000 0.498 148 G N 0.166 108.955 108.800 -0.018 0.000 2.939 148 G HA2 0.321 4.281 3.960 -0.001 0.000 0.210 148 G HA3 0.321 4.281 3.960 -0.001 0.000 0.210 148 G C 0.321 175.216 174.900 -0.009 0.000 1.160 148 G CA -0.377 44.719 45.100 -0.007 0.000 0.770 148 G HN 0.436 nan 8.290 nan 0.000 0.543 149 I N 0.643 121.199 120.570 -0.024 0.000 2.352 149 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 149 I C 1.540 177.667 176.117 0.017 0.000 1.036 149 I CA -0.476 60.808 61.300 -0.027 0.000 1.336 149 I CB 1.791 39.760 38.000 -0.051 0.000 1.407 149 I HN 0.023 nan 8.210 nan 0.000 0.497 150 R N 4.688 125.226 120.500 0.064 0.000 2.100 150 R HA 0.184 4.523 4.340 -0.001 0.000 0.220 150 R C 0.620 176.965 176.300 0.075 0.000 1.091 150 R CA 0.728 56.894 56.100 0.110 0.000 0.986 150 R CB 0.283 30.741 30.300 0.264 0.000 0.888 150 R HN 0.818 nan 8.270 nan 0.000 0.444 151 G N -0.488 108.337 108.800 0.041 0.000 2.677 151 G HA2 0.505 4.464 3.960 -0.001 0.000 0.291 151 G HA3 0.505 4.464 3.960 -0.001 0.000 0.291 151 G C -1.503 173.381 174.900 -0.028 0.000 1.435 151 G CA -0.797 44.307 45.100 0.008 0.000 0.826 151 G HN 0.056 nan 8.290 nan 0.000 0.491 152 I N 0.028 120.577 120.570 -0.035 0.000 2.648 152 I HA 0.600 4.770 4.170 -0.001 0.000 0.304 152 I C -0.031 176.046 176.117 -0.066 0.000 1.009 152 I CA -0.866 60.403 61.300 -0.052 0.000 1.114 152 I CB 2.450 40.423 38.000 -0.045 0.000 1.293 152 I HN 0.375 nan 8.210 nan 0.000 0.449 153 S N 3.046 118.705 115.700 -0.069 0.000 2.524 153 S HA 0.225 4.694 4.470 -0.001 0.000 0.227 153 S C -0.775 173.794 174.600 -0.052 0.000 1.304 153 S CA -0.443 57.725 58.200 -0.053 0.000 1.185 153 S CB 0.246 63.426 63.200 -0.033 0.000 1.104 153 S HN 0.440 nan 8.310 nan 0.000 0.475 154 E N 2.015 122.176 120.200 -0.065 0.000 2.259 154 E HA 0.239 4.589 4.350 -0.001 0.000 0.281 154 E C 0.689 177.271 176.600 -0.030 0.000 1.037 154 E CA -0.084 56.273 56.400 -0.071 0.000 0.854 154 E CB 0.839 30.471 29.700 -0.114 0.000 1.051 154 E HN 0.573 nan 8.360 nan 0.000 0.409 155 E N 2.084 122.270 120.200 -0.023 0.000 2.389 155 E HA 0.039 4.388 4.350 -0.001 0.000 0.199 155 E C -0.125 176.475 176.600 -0.001 0.000 0.978 155 E CA 0.278 56.694 56.400 0.026 0.000 0.912 155 E CB 0.720 30.472 29.700 0.087 0.000 0.907 155 E HN 0.439 nan 8.360 nan 0.000 0.494 156 T N -0.952 113.554 114.554 -0.079 0.000 2.942 156 T HA 0.200 4.549 4.350 -0.001 0.000 0.289 156 T C 1.124 175.789 174.700 -0.058 0.000 1.044 156 T CA -0.215 61.824 62.100 -0.101 0.000 1.023 156 T CB 1.663 70.365 68.868 -0.277 0.000 1.123 156 T HN -0.027 nan 8.240 nan 0.000 0.512 157 T N 1.493 116.042 114.554 -0.009 0.000 2.607 157 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 157 T C 2.004 176.753 174.700 0.081 0.000 1.049 157 T CA 2.123 64.258 62.100 0.060 0.000 1.162 157 T CB -1.009 67.905 68.868 0.076 0.000 0.863 157 T HN 0.672 nan 8.240 nan 0.000 0.424 158 T N 1.303 115.879 114.554 0.037 0.000 2.665 158 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 158 T C 2.262 177.013 174.700 0.086 0.000 1.035 158 T CA 1.595 63.743 62.100 0.079 0.000 1.151 158 T CB -1.055 67.867 68.868 0.090 0.000 0.862 158 T HN 0.606 nan 8.240 nan 0.000 0.438 159 G N 0.765 109.544 108.800 -0.035 0.000 2.433 159 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 159 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 159 G C 1.703 176.585 174.900 -0.029 0.000 1.186 159 G CA 1.043 46.124 45.100 -0.031 0.000 0.779 159 G HN 0.460 nan 8.290 nan 0.000 0.543 160 V N 0.514 120.398 119.914 -0.049 0.000 2.407 160 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 160 V C 2.345 178.381 176.094 -0.096 0.000 1.055 160 V CA 2.343 64.559 62.300 -0.139 0.000 1.049 160 V CB -0.870 30.905 31.823 -0.079 0.000 0.662 160 V HN 0.646 nan 8.190 nan 0.000 0.455 161 H N 1.518 120.590 119.070 0.004 0.000 2.290 161 H HA -0.248 4.307 4.556 -0.001 0.000 0.298 161 H C 2.328 177.688 175.328 0.053 0.000 1.087 161 H CA 2.241 58.350 56.048 0.101 0.000 1.291 161 H CB -0.081 29.743 29.762 0.104 0.000 1.369 161 H HN 0.596 nan 8.280 nan 0.000 0.492 162 N N 0.097 118.954 118.700 0.262 0.000 2.289 162 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 162 N C 1.952 177.466 175.510 0.006 0.000 1.016 162 N CA 1.145 54.281 53.050 0.142 0.000 0.872 162 N CB -0.404 38.129 38.487 0.077 0.000 0.973 162 N HN 0.468 nan 8.380 nan 0.000 0.433 163 L N -0.950 120.212 121.223 -0.101 0.000 2.027 163 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 163 L C 1.627 178.371 176.870 -0.211 0.000 1.074 163 L CA 1.180 55.881 54.840 -0.232 0.000 0.745 163 L CB -0.391 41.435 42.059 -0.388 0.000 0.898 163 L HN 0.221 nan 8.230 nan 0.000 0.433 164 Y N -0.070 120.191 120.300 -0.065 0.000 2.200 164 Y HA -0.258 4.291 4.550 -0.001 0.000 0.290 164 Y C 2.572 178.437 175.900 -0.059 0.000 1.137 164 Y CA 1.153 59.202 58.100 -0.086 0.000 1.163 164 Y CB -0.540 37.849 38.460 -0.119 0.000 0.988 164 Y HN 0.051 nan 8.280 nan 0.000 0.518 165 K N -0.135 120.336 120.400 0.117 0.000 2.074 165 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 165 K C 2.049 178.673 176.600 0.040 0.000 1.048 165 K CA 1.720 58.061 56.287 0.089 0.000 0.926 165 K CB -0.240 32.342 32.500 0.135 0.000 0.713 165 K HN 0.241 nan 8.250 nan 0.000 0.444 166 M N -0.532 119.067 119.600 -0.002 0.000 2.084 166 M HA -0.222 4.258 4.480 -0.001 0.000 0.259 166 M C 2.266 178.561 176.300 -0.007 0.000 1.072 166 M CA 1.594 56.871 55.300 -0.037 0.000 1.107 166 M CB -0.348 32.177 32.600 -0.125 0.000 1.299 166 M HN 0.196 nan 8.290 nan 0.000 0.413 167 M N 0.022 119.621 119.600 -0.001 0.000 2.149 167 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 167 M C 2.399 178.715 176.300 0.026 0.000 1.064 167 M CA 1.658 56.968 55.300 0.017 0.000 1.102 167 M CB -1.029 31.584 32.600 0.021 0.000 1.369 167 M HN 0.403 nan 8.290 nan 0.000 0.408 168 A N 1.079 123.919 122.820 0.035 0.000 2.076 168 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 168 A C 1.347 178.944 177.584 0.022 0.000 1.160 168 A CA 1.701 53.754 52.037 0.027 0.000 0.653 168 A CB -0.601 18.418 19.000 0.031 0.000 0.801 168 A HN 0.669 nan 8.150 nan 0.000 0.455 169 N N -1.456 117.257 118.700 0.022 0.000 2.235 169 N HA 0.243 4.983 4.740 -0.001 0.000 0.231 169 N C 0.935 176.459 175.510 0.022 0.000 1.177 169 N CA 0.680 53.742 53.050 0.020 0.000 0.874 169 N CB 0.329 38.828 38.487 0.019 0.000 1.097 169 N HN 0.563 nan 8.380 nan 0.000 0.518 170 G N 1.379 110.193 108.800 0.023 0.000 2.168 170 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 170 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 170 G C 0.872 175.796 174.900 0.040 0.000 0.997 170 G CA 0.403 45.520 45.100 0.029 0.000 0.708 170 G HN 0.318 nan 8.290 nan 0.000 0.520 171 I N -0.128 120.464 120.570 0.037 0.000 2.277 171 I HA 0.113 4.283 4.170 -0.001 0.000 0.243 171 I C 1.968 178.150 176.117 0.109 0.000 1.094 171 I CA 0.458 61.794 61.300 0.059 0.000 1.393 171 I CB -0.951 37.062 38.000 0.021 0.000 1.078 171 I HN 0.276 nan 8.210 nan 0.000 0.417 172 L N 3.366 124.616 121.223 0.046 0.000 2.601 172 L HA -0.100 4.239 4.340 -0.001 0.000 0.277 172 L C 0.883 177.869 176.870 0.194 0.000 1.219 172 L CA 0.839 55.737 54.840 0.096 0.000 0.915 172 L CB 0.326 42.380 42.059 -0.008 0.000 1.160 172 L HN 0.295 nan 8.230 nan 0.000 0.494 173 K N 4.555 125.164 120.400 0.348 0.000 2.469 173 K HA 0.194 4.513 4.320 -0.001 0.000 0.204 173 K C -0.499 176.136 176.600 0.058 0.000 1.047 173 K CA 0.033 56.389 56.287 0.115 0.000 1.072 173 K CB 1.188 33.684 32.500 -0.008 0.000 0.863 173 K HN 0.473 nan 8.250 nan 0.000 0.530 174 V N 0.977 120.954 119.914 0.105 0.000 2.932 174 V HA 0.431 4.550 4.120 -0.001 0.000 0.307 174 V C -3.013 173.125 176.094 0.073 0.000 1.147 174 V CA -2.423 59.918 62.300 0.068 0.000 0.951 174 V CB 2.523 34.372 31.823 0.042 0.000 1.031 174 V HN -0.083 nan 8.190 nan 0.000 0.426 175 P HA 0.292 nan 4.420 nan 0.000 0.263 175 P C -0.532 176.807 177.300 0.065 0.000 1.195 175 P CA 0.530 63.704 63.100 0.123 0.000 0.762 175 P CB 0.776 32.590 31.700 0.190 0.000 0.799 176 A N 4.679 127.516 122.820 0.028 0.000 2.355 176 A HA 0.734 5.054 4.320 -0.001 0.000 0.324 176 A C -0.533 177.029 177.584 -0.038 0.000 1.117 176 A CA -0.916 51.093 52.037 -0.047 0.000 0.785 176 A CB 1.111 20.036 19.000 -0.124 0.000 1.254 176 A HN 0.517 nan 8.150 nan 0.000 0.453 177 I N 1.656 122.184 120.570 -0.070 0.000 2.433 177 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 177 I C -0.530 175.544 176.117 -0.072 0.000 1.001 177 I CA -0.738 60.535 61.300 -0.045 0.000 1.119 177 I CB 1.897 39.851 38.000 -0.078 0.000 1.289 177 I HN 0.694 nan 8.210 nan 0.000 0.438 178 N N 6.033 124.681 118.700 -0.086 0.000 2.482 178 N HA 0.128 4.867 4.740 -0.001 0.000 0.242 178 N C 0.385 175.967 175.510 0.121 0.000 1.100 178 N CA 0.070 53.090 53.050 -0.050 0.000 0.946 178 N CB 1.198 39.577 38.487 -0.180 0.000 1.227 178 N HN 0.391 nan 8.380 nan 0.000 0.508 179 V N 3.659 123.620 119.914 0.079 0.000 2.446 179 V HA -0.117 4.003 4.120 -0.001 0.000 0.244 179 V C 2.104 178.270 176.094 0.120 0.000 1.039 179 V CA 1.269 63.633 62.300 0.108 0.000 1.045 179 V CB -0.693 31.182 31.823 0.088 0.000 0.681 179 V HN 0.707 nan 8.190 nan 0.000 0.459 180 N N 0.521 119.280 118.700 0.098 0.000 2.192 180 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 180 N C 0.961 176.550 175.510 0.131 0.000 1.013 180 N CA 1.534 54.641 53.050 0.095 0.000 0.863 180 N CB -0.074 38.453 38.487 0.067 0.000 0.990 180 N HN 0.344 nan 8.380 nan 0.000 0.430 181 D N -0.134 120.392 120.400 0.210 0.000 2.706 181 D HA 0.143 4.783 4.640 -0.001 0.000 0.236 181 D C -0.741 175.675 176.300 0.194 0.000 1.231 181 D CA 0.125 54.276 54.000 0.253 0.000 0.828 181 D CB 0.123 41.206 40.800 0.471 0.000 1.015 181 D HN 0.101 nan 8.370 nan 0.000 0.484 182 S N -0.621 115.163 115.700 0.139 0.000 2.578 182 S HA 0.185 4.654 4.470 -0.001 0.000 0.283 182 S C 1.724 176.335 174.600 0.019 0.000 1.195 182 S CA -0.716 57.530 58.200 0.077 0.000 1.050 182 S CB 1.957 65.201 63.200 0.073 0.000 1.012 182 S HN -0.070 nan 8.310 nan 0.000 0.511 183 V N 3.283 123.169 119.914 -0.047 0.000 2.469 183 V HA -0.164 3.956 4.120 -0.001 0.000 0.251 183 V C 2.475 178.559 176.094 -0.016 0.000 1.064 183 V CA 2.283 64.538 62.300 -0.075 0.000 1.066 183 V CB -1.278 30.325 31.823 -0.367 0.000 0.667 183 V HN 1.041 nan 8.190 nan 0.000 0.461 184 T N -2.972 111.483 114.554 -0.165 0.000 3.118 184 T HA -0.042 4.308 4.350 -0.001 0.000 0.260 184 T C 1.722 176.336 174.700 -0.145 0.000 1.139 184 T CA 0.644 62.512 62.100 -0.387 0.000 1.085 184 T CB 0.126 68.734 68.868 -0.433 0.000 0.934 184 T HN 0.249 nan 8.240 nan 0.000 0.518 185 K N 1.449 121.843 120.400 -0.009 0.000 2.102 185 K HA 0.281 4.601 4.320 -0.001 0.000 0.208 185 K C 2.614 179.262 176.600 0.079 0.000 1.027 185 K CA 0.882 57.190 56.287 0.034 0.000 0.958 185 K CB -0.733 31.798 32.500 0.053 0.000 0.819 185 K HN 0.246 nan 8.250 nan 0.000 0.453 186 S N 0.867 116.615 115.700 0.079 0.000 2.355 186 S HA -0.046 4.424 4.470 -0.001 0.000 0.222 186 S C 1.604 176.214 174.600 0.016 0.000 1.031 186 S CA 1.142 59.372 58.200 0.050 0.000 0.993 186 S CB -0.044 63.183 63.200 0.045 0.000 0.859 186 S HN 0.182 nan 8.310 nan 0.000 0.453 187 K N 0.404 120.852 120.400 0.081 0.000 2.280 187 K HA 0.063 4.382 4.320 -0.001 0.000 0.202 187 K C 1.105 177.541 176.600 -0.274 0.000 1.047 187 K CA 1.001 57.258 56.287 -0.049 0.000 0.942 187 K CB -0.382 32.177 32.500 0.100 0.000 0.739 187 K HN 0.445 nan 8.250 nan 0.000 0.457 188 F N -0.780 119.091 119.950 -0.132 0.000 2.619 188 F HA 0.109 4.635 4.527 -0.001 0.000 0.281 188 F C 1.929 177.722 175.800 -0.011 0.000 1.065 188 F CA -0.101 57.919 58.000 0.033 0.000 1.304 188 F CB -0.354 38.723 39.000 0.128 0.000 1.059 188 F HN -0.041 nan 8.300 nan 0.000 0.648 189 D N 0.407 120.880 120.400 0.122 0.000 2.144 189 D HA -0.106 4.534 4.640 -0.001 0.000 0.207 189 D C 1.548 177.845 176.300 -0.006 0.000 0.970 189 D CA 1.533 55.548 54.000 0.025 0.000 0.853 189 D CB -0.269 40.559 40.800 0.046 0.000 1.007 189 D HN -0.020 nan 8.370 nan 0.000 0.469 190 N N -0.063 118.648 118.700 0.019 0.000 2.166 190 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 190 N C 1.590 177.061 175.510 -0.066 0.000 1.019 190 N CA 0.943 54.008 53.050 0.025 0.000 0.856 190 N CB -0.233 38.254 38.487 -0.001 0.000 0.993 190 N HN 0.268 nan 8.380 nan 0.000 0.426 191 L N -1.163 119.947 121.223 -0.189 0.000 2.130 191 L HA 0.089 4.428 4.340 -0.001 0.000 0.200 191 L C 1.441 178.166 176.870 -0.242 0.000 1.075 191 L CA 1.375 56.039 54.840 -0.293 0.000 0.768 191 L CB -0.581 41.169 42.059 -0.515 0.000 0.933 191 L HN 0.032 nan 8.230 nan 0.000 0.451 192 Y N 0.194 120.409 120.300 -0.143 0.000 2.286 192 Y HA 0.157 4.707 4.550 -0.001 0.000 0.293 192 Y C 2.483 178.256 175.900 -0.212 0.000 1.124 192 Y CA 0.707 58.722 58.100 -0.142 0.000 1.178 192 Y CB -1.344 37.052 38.460 -0.108 0.000 1.010 192 Y HN 0.241 nan 8.280 nan 0.000 0.536 193 G N -1.140 107.497 108.800 -0.271 0.000 2.404 193 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 193 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 193 G C 1.779 176.315 174.900 -0.607 0.000 1.174 193 G CA 1.169 45.736 45.100 -0.890 0.000 0.780 193 G HN 0.440 nan 8.290 nan 0.000 0.537 194 C N -0.092 119.087 119.300 -0.201 0.000 2.411 194 C HA 0.035 4.495 4.460 -0.001 0.000 0.279 194 C C 2.838 177.877 174.990 0.081 0.000 1.288 194 C CA 0.869 59.977 59.018 0.150 0.000 1.764 194 C CB -0.879 26.939 27.740 0.131 0.000 1.974 194 C HN 0.575 nan 8.230 nan 0.000 0.498 195 R N 1.220 121.741 120.500 0.035 0.000 2.083 195 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 195 R C 2.096 178.458 176.300 0.102 0.000 1.137 195 R CA 2.037 58.180 56.100 0.072 0.000 0.951 195 R CB -0.190 30.157 30.300 0.078 0.000 0.851 195 R HN 0.667 nan 8.270 nan 0.000 0.434 196 E N -0.572 119.677 120.200 0.082 0.000 2.140 196 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 196 E C 1.891 178.563 176.600 0.120 0.000 0.973 196 E CA 1.083 57.547 56.400 0.106 0.000 0.829 196 E CB 0.040 29.788 29.700 0.079 0.000 0.781 196 E HN 0.393 nan 8.360 nan 0.000 0.466 197 S N 1.381 117.168 115.700 0.146 0.000 2.461 197 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 197 S C 2.094 176.772 174.600 0.129 0.000 1.005 197 S CA 0.294 58.599 58.200 0.176 0.000 0.942 197 S CB -0.173 63.231 63.200 0.340 0.000 0.776 197 S HN 0.215 nan 8.310 nan 0.000 0.514 198 L N 2.072 123.369 121.223 0.123 0.000 1.988 198 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 198 L C 2.199 179.110 176.870 0.068 0.000 1.071 198 L CA 1.796 56.691 54.840 0.092 0.000 0.744 198 L CB -0.757 41.357 42.059 0.092 0.000 0.893 198 L HN 0.293 nan 8.230 nan 0.000 0.433 199 I N -0.030 120.580 120.570 0.068 0.000 2.530 199 I HA -0.236 3.934 4.170 -0.001 0.000 0.257 199 I C 2.058 178.175 176.117 0.000 0.000 1.179 199 I CA 1.319 62.629 61.300 0.017 0.000 1.440 199 I CB -1.381 36.613 38.000 -0.010 0.000 1.087 199 I HN 0.419 nan 8.210 nan 0.000 0.440 200 D N 1.518 121.939 120.400 0.035 0.000 2.097 200 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 200 D C 2.288 178.604 176.300 0.028 0.000 0.989 200 D CA 1.638 55.659 54.000 0.034 0.000 0.827 200 D CB -0.199 40.638 40.800 0.061 0.000 0.966 200 D HN 0.307 nan 8.370 nan 0.000 0.456 201 G N 0.620 109.442 108.800 0.037 0.000 2.421 201 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 201 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 201 G C 1.875 176.790 174.900 0.025 0.000 1.171 201 G CA 0.700 45.820 45.100 0.033 0.000 0.775 201 G HN 0.313 nan 8.290 nan 0.000 0.543 202 I N 0.243 120.826 120.570 0.021 0.000 2.110 202 I HA -0.139 4.030 4.170 -0.001 0.000 0.236 202 I C 2.833 178.947 176.117 -0.006 0.000 1.068 202 I CA 1.133 62.441 61.300 0.013 0.000 1.333 202 I CB -0.323 37.680 38.000 0.005 0.000 1.054 202 I HN 0.017 nan 8.210 nan 0.000 0.402 203 K N 0.922 121.305 120.400 -0.029 0.000 2.015 203 K HA -0.243 4.077 4.320 -0.001 0.000 0.216 203 K C 2.212 178.800 176.600 -0.020 0.000 1.052 203 K CA 1.719 57.980 56.287 -0.043 0.000 0.937 203 K CB -0.650 31.808 32.500 -0.071 0.000 0.719 203 K HN 0.253 nan 8.250 nan 0.000 0.446 204 R N 0.157 120.653 120.500 -0.007 0.000 2.117 204 R HA -0.164 4.175 4.340 -0.001 0.000 0.243 204 R C 2.289 178.589 176.300 -0.000 0.000 1.143 204 R CA 1.559 57.661 56.100 0.003 0.000 0.968 204 R CB -0.185 30.125 30.300 0.016 0.000 0.863 204 R HN 0.307 nan 8.270 nan 0.000 0.444 205 A N -0.638 122.182 122.820 0.000 0.000 1.843 205 A HA -0.109 4.210 4.320 -0.001 0.000 0.213 205 A C 2.145 179.727 177.584 -0.003 0.000 1.202 205 A CA 1.750 53.786 52.037 -0.002 0.000 0.607 205 A CB -0.628 18.375 19.000 0.005 0.000 0.847 205 A HN 0.497 nan 8.150 nan 0.000 0.445 206 T N -5.129 109.424 114.554 -0.000 0.000 3.039 206 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 206 T C 0.451 175.145 174.700 -0.010 0.000 1.052 206 T CA 1.103 63.203 62.100 -0.001 0.000 1.125 206 T CB -0.072 68.802 68.868 0.010 0.000 0.908 206 T HN 0.350 nan 8.240 nan 0.000 0.473 207 D N -0.122 120.266 120.400 -0.019 0.000 3.068 207 D HA -0.119 4.520 4.640 -0.001 0.000 0.218 207 D C -0.262 176.018 176.300 -0.034 0.000 1.145 207 D CA 0.659 54.642 54.000 -0.028 0.000 0.896 207 D CB -1.729 39.060 40.800 -0.019 0.000 1.105 207 D HN 0.513 nan 8.370 nan 0.000 0.423 208 V N 0.459 120.352 119.914 -0.034 0.000 2.834 208 V HA 0.377 4.496 4.120 -0.001 0.000 0.301 208 V C 0.571 176.631 176.094 -0.058 0.000 1.066 208 V CA -0.461 61.819 62.300 -0.033 0.000 1.052 208 V CB 1.514 33.326 31.823 -0.018 0.000 1.021 208 V HN 0.269 nan 8.190 nan 0.000 0.480 209 M N 5.898 125.471 119.600 -0.047 0.000 2.162 209 M HA 0.285 4.765 4.480 -0.001 0.000 0.356 209 M C 0.441 176.711 176.300 -0.050 0.000 1.303 209 M CA -0.287 54.979 55.300 -0.056 0.000 1.116 209 M CB 0.783 33.367 32.600 -0.026 0.000 1.632 209 M HN 0.601 nan 8.290 nan 0.000 0.469 210 I N 3.432 123.955 120.570 -0.078 0.000 2.761 210 I HA 0.048 4.218 4.170 -0.001 0.000 0.261 210 I C 1.245 177.383 176.117 0.034 0.000 1.198 210 I CA 0.363 61.646 61.300 -0.029 0.000 1.482 210 I CB -1.910 36.065 38.000 -0.041 0.000 1.100 210 I HN 0.760 nan 8.210 nan 0.000 0.445 211 A N 0.944 123.794 122.820 0.050 0.000 2.546 211 A HA 0.385 4.705 4.320 -0.001 0.000 0.243 211 A C 1.578 179.183 177.584 0.034 0.000 1.063 211 A CA 0.773 52.849 52.037 0.066 0.000 0.757 211 A CB -0.489 18.553 19.000 0.071 0.000 0.991 211 A HN 0.768 nan 8.150 nan 0.000 0.503 212 G N 1.678 110.497 108.800 0.032 0.000 2.162 212 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 212 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 212 G C 0.186 175.089 174.900 0.006 0.000 0.976 212 G CA 1.008 46.118 45.100 0.017 0.000 0.655 212 G HN 0.872 nan 8.290 nan 0.000 0.533 213 K N -0.199 120.203 120.400 0.002 0.000 2.207 213 K HA 0.617 4.937 4.320 -0.001 0.000 0.255 213 K C 0.197 176.778 176.600 -0.032 0.000 0.941 213 K CA -0.825 55.451 56.287 -0.018 0.000 0.825 213 K CB 2.526 35.011 32.500 -0.025 0.000 1.119 213 K HN 0.024 nan 8.250 nan 0.000 0.430 214 V N 2.779 122.657 119.914 -0.059 0.000 2.405 214 V HA 0.282 4.401 4.120 -0.001 0.000 0.264 214 V C -0.034 175.964 176.094 -0.161 0.000 1.048 214 V CA -0.649 61.602 62.300 -0.081 0.000 0.966 214 V CB 0.583 32.358 31.823 -0.081 0.000 1.015 214 V HN 0.826 nan 8.190 nan 0.000 0.477 215 A N 5.559 128.305 122.820 -0.124 0.000 2.290 215 A HA 0.740 5.060 4.320 -0.001 0.000 0.310 215 A C -0.379 177.099 177.584 -0.178 0.000 1.202 215 A CA -0.479 51.453 52.037 -0.176 0.000 0.837 215 A CB 1.008 19.965 19.000 -0.072 0.000 1.139 215 A HN 0.637 nan 8.150 nan 0.000 0.509 216 V N 3.324 123.063 119.914 -0.292 0.000 2.407 216 V HA 0.377 4.497 4.120 -0.001 0.000 0.278 216 V C -0.187 175.889 176.094 -0.030 0.000 1.037 216 V CA -0.381 61.831 62.300 -0.146 0.000 0.900 216 V CB 1.220 32.982 31.823 -0.102 0.000 0.983 216 V HN 0.582 nan 8.190 nan 0.000 0.459 217 V N 4.454 124.357 119.914 -0.019 0.000 2.407 217 V HA 0.659 4.779 4.120 -0.001 0.000 0.291 217 V C 0.403 176.502 176.094 0.008 0.000 1.018 217 V CA -0.584 61.717 62.300 0.002 0.000 0.842 217 V CB 1.668 33.479 31.823 -0.021 0.000 0.996 217 V HN 0.974 nan 8.190 nan 0.000 0.426 218 A N 4.037 126.874 122.820 0.029 0.000 2.276 218 A HA 0.807 5.127 4.320 -0.001 0.000 0.300 218 A C 0.672 178.277 177.584 0.035 0.000 1.235 218 A CA 0.364 52.414 52.037 0.022 0.000 0.867 218 A CB 0.153 19.162 19.000 0.015 0.000 1.137 218 A HN 2.061 nan 8.150 nan 0.000 0.527 219 G N 0.634 109.460 108.800 0.044 0.000 3.190 219 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.686 219 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.686 219 G C -0.588 174.385 174.900 0.121 0.000 1.033 219 G CA -0.196 44.944 45.100 0.067 0.000 0.797 219 G HN 1.374 nan 8.290 nan 0.000 0.567 220 Y N 2.784 123.054 120.300 -0.050 0.000 2.751 220 Y HA 0.500 5.049 4.550 -0.000 0.000 0.289 220 Y C 1.426 177.295 175.900 -0.051 0.000 1.110 220 Y CA -0.091 57.964 58.100 -0.074 0.000 1.251 220 Y CB 0.075 38.487 38.460 -0.080 0.000 1.178 220 Y HN 0.893 nan 8.280 nan 0.000 0.540 221 G N -0.139 108.602 108.800 -0.099 0.000 2.621 221 G HA2 0.011 3.970 3.960 -0.001 0.000 0.271 221 G HA3 0.011 3.970 3.960 -0.001 0.000 0.271 221 G C 0.640 175.408 174.900 -0.221 0.000 1.236 221 G CA -0.114 44.908 45.100 -0.129 0.000 0.958 221 G HN 0.286 nan 8.290 nan 0.000 0.512 222 D N -0.784 119.508 120.400 -0.180 0.000 2.191 222 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 222 D C 2.594 178.788 176.300 -0.177 0.000 1.003 222 D CA 1.400 55.277 54.000 -0.205 0.000 0.867 222 D CB -0.300 40.410 40.800 -0.151 0.000 0.926 222 D HN 0.116 nan 8.370 nan 0.000 0.450 223 V N 1.099 120.951 119.914 -0.104 0.000 2.239 223 V HA -0.112 4.008 4.120 -0.001 0.000 0.242 223 V C 2.738 178.789 176.094 -0.071 0.000 1.038 223 V CA 2.051 64.320 62.300 -0.053 0.000 1.002 223 V CB -1.234 30.589 31.823 -0.001 0.000 0.641 223 V HN 0.249 nan 8.190 nan 0.000 0.449 224 G N -0.375 108.378 108.800 -0.078 0.000 2.450 224 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 224 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 224 G C 1.656 176.472 174.900 -0.140 0.000 1.130 224 G CA 0.973 46.041 45.100 -0.053 0.000 0.760 224 G HN 0.488 nan 8.290 nan 0.000 0.557 225 K N -0.105 120.080 120.400 -0.358 0.000 2.148 225 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 225 K C 2.695 179.184 176.600 -0.186 0.000 1.050 225 K CA 0.909 56.896 56.287 -0.500 0.000 0.942 225 K CB -0.199 31.950 32.500 -0.586 0.000 0.724 225 K HN 0.294 nan 8.250 nan 0.000 0.446 226 G N 0.304 109.024 108.800 -0.133 0.000 2.426 226 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.214 226 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.214 226 G C 1.548 176.457 174.900 0.015 0.000 1.156 226 G CA 0.531 45.600 45.100 -0.051 0.000 0.802 226 G HN 0.306 nan 8.290 nan 0.000 0.534 227 C N 1.127 120.435 119.300 0.014 0.000 2.457 227 C HA 0.318 4.777 4.460 -0.001 0.000 0.278 227 C C 3.426 178.452 174.990 0.059 0.000 1.309 227 C CA 0.443 59.489 59.018 0.048 0.000 1.735 227 C CB -0.875 26.890 27.740 0.040 0.000 1.992 227 C HN 0.525 nan 8.230 nan 0.000 0.493 228 A N 0.541 123.377 122.820 0.027 0.000 1.835 228 A HA -0.273 4.047 4.320 -0.001 0.000 0.215 228 A C 2.213 179.905 177.584 0.180 0.000 1.199 228 A CA 1.929 53.980 52.037 0.023 0.000 0.615 228 A CB -1.017 17.841 19.000 -0.237 0.000 0.838 228 A HN 0.653 nan 8.150 nan 0.000 0.444 229 Q N -0.685 119.235 119.800 0.199 0.000 2.133 229 Q HA -0.248 4.092 4.340 -0.001 0.000 0.208 229 Q C 2.222 178.307 176.000 0.142 0.000 0.991 229 Q CA 1.959 57.887 55.803 0.208 0.000 0.867 229 Q CB -0.374 28.450 28.738 0.143 0.000 0.911 229 Q HN 0.654 nan 8.270 nan 0.000 0.417 230 A N 0.471 123.372 122.820 0.134 0.000 1.851 230 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 230 A C 2.029 179.764 177.584 0.251 0.000 1.195 230 A CA 1.607 53.746 52.037 0.170 0.000 0.622 230 A CB -0.894 18.208 19.000 0.171 0.000 0.831 230 A HN 0.421 nan 8.150 nan 0.000 0.444 231 L N -0.674 120.675 121.223 0.211 0.000 2.046 231 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 231 L C 2.804 179.795 176.870 0.202 0.000 1.077 231 L CA 1.726 56.692 54.840 0.210 0.000 0.747 231 L CB -0.583 41.550 42.059 0.124 0.000 0.896 231 L HN 0.453 nan 8.230 nan 0.000 0.432 232 R N 0.960 121.567 120.500 0.178 0.000 2.091 232 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 232 R C 2.019 178.360 176.300 0.069 0.000 1.136 232 R CA 1.806 57.990 56.100 0.141 0.000 0.959 232 R CB -0.744 29.672 30.300 0.193 0.000 0.856 232 R HN 0.412 nan 8.270 nan 0.000 0.437 233 G N -0.878 107.936 108.800 0.023 0.000 2.679 233 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.212 233 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.212 233 G C 0.737 175.504 174.900 -0.222 0.000 1.137 233 G CA -0.029 44.998 45.100 -0.122 0.000 0.787 233 G HN 0.292 nan 8.290 nan 0.000 0.534 234 F N -0.091 119.875 119.950 0.026 0.000 2.695 234 F HA 0.371 4.898 4.527 -0.001 0.000 0.303 234 F C 1.807 177.615 175.800 0.012 0.000 1.091 234 F CA 0.092 58.103 58.000 0.018 0.000 1.300 234 F CB 0.951 39.964 39.000 0.020 0.000 1.071 234 F HN 0.203 nan 8.300 nan 0.000 0.578 235 G N 0.078 108.964 108.800 0.144 0.000 2.168 235 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.197 235 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.197 235 G C 0.200 175.144 174.900 0.074 0.000 0.997 235 G CA -0.249 44.905 45.100 0.090 0.000 0.658 235 G HN 0.551 nan 8.290 nan 0.000 0.513 236 A N -0.069 122.806 122.820 0.091 0.000 2.304 236 A HA 0.813 5.133 4.320 -0.001 0.000 0.301 236 A C 0.557 178.171 177.584 0.050 0.000 1.132 236 A CA 0.037 52.110 52.037 0.061 0.000 0.819 236 A CB 0.553 19.592 19.000 0.065 0.000 1.094 236 A HN 0.748 nan 8.150 nan 0.000 0.492 237 R N 2.518 123.034 120.500 0.026 0.000 2.408 237 R HA 0.426 4.766 4.340 -0.001 0.000 0.308 237 R C -1.168 175.153 176.300 0.034 0.000 1.210 237 R CA -0.222 55.893 56.100 0.024 0.000 1.115 237 R CB -0.158 30.145 30.300 0.005 0.000 1.127 237 R HN 0.475 nan 8.270 nan 0.000 0.523 238 V N 6.574 126.543 119.914 0.092 0.000 2.614 238 V HA 0.204 4.323 4.120 -0.001 0.000 0.291 238 V C 0.540 176.702 176.094 0.114 0.000 1.049 238 V CA -0.012 62.358 62.300 0.117 0.000 1.038 238 V CB 1.099 33.065 31.823 0.240 0.000 0.980 238 V HN 0.650 nan 8.190 nan 0.000 0.481 239 I N 5.567 126.151 120.570 0.025 0.000 2.465 239 I HA 0.515 4.684 4.170 -0.001 0.000 0.291 239 I C -0.719 175.369 176.117 -0.048 0.000 1.014 239 I CA -0.519 60.781 61.300 0.001 0.000 1.093 239 I CB 2.031 40.020 38.000 -0.019 0.000 1.267 239 I HN 0.406 nan 8.210 nan 0.000 0.431 240 I N 4.195 124.714 120.570 -0.085 0.000 2.530 240 I HA 0.378 4.548 4.170 -0.001 0.000 0.297 240 I C 0.208 176.273 176.117 -0.087 0.000 1.011 240 I CA -0.111 61.111 61.300 -0.131 0.000 1.107 240 I CB 2.363 40.175 38.000 -0.313 0.000 1.285 240 I HN 0.611 nan 8.210 nan 0.000 0.436 241 T N 2.784 117.307 114.554 -0.051 0.000 2.823 241 T HA 0.712 5.061 4.350 -0.001 0.000 0.279 241 T C -0.545 174.146 174.700 -0.015 0.000 0.998 241 T CA -0.573 61.507 62.100 -0.034 0.000 0.994 241 T CB 1.756 70.608 68.868 -0.028 0.000 0.960 241 T HN 0.474 nan 8.240 nan 0.000 0.448 242 E N 1.442 121.636 120.200 -0.011 0.000 2.449 242 E HA 0.424 4.774 4.350 -0.001 0.000 0.278 242 E C 0.282 176.889 176.600 0.012 0.000 0.992 242 E CA -0.609 55.798 56.400 0.012 0.000 0.807 242 E CB 2.155 31.866 29.700 0.019 0.000 1.350 242 E HN 0.825 nan 8.360 nan 0.000 0.462 243 I N -3.027 117.558 120.570 0.024 0.000 4.456 243 I HA 0.388 4.557 4.170 -0.001 0.000 0.329 243 I C 0.471 176.604 176.117 0.026 0.000 1.313 243 I CA -0.132 61.181 61.300 0.022 0.000 1.205 243 I CB 0.818 38.833 38.000 0.025 0.000 1.179 243 I HN 0.045 nan 8.210 nan 0.000 0.419 244 D N 3.312 123.732 120.400 0.034 0.000 2.280 244 D HA 0.274 4.913 4.640 -0.001 0.000 0.236 244 D C -1.608 174.711 176.300 0.032 0.000 1.082 244 D CA -2.121 51.900 54.000 0.035 0.000 0.834 244 D CB 2.322 43.149 40.800 0.045 0.000 1.100 244 D HN -0.039 nan 8.370 nan 0.000 0.486 245 P HA -0.115 nan 4.420 nan 0.000 0.216 245 P C 1.746 179.061 177.300 0.026 0.000 1.150 245 P CA 0.888 63.999 63.100 0.019 0.000 0.837 245 P CB 0.551 32.259 31.700 0.014 0.000 0.786 246 I N 0.021 120.610 120.570 0.032 0.000 2.202 246 I HA -0.179 3.991 4.170 -0.001 0.000 0.242 246 I C 2.360 178.518 176.117 0.068 0.000 1.091 246 I CA 1.253 62.577 61.300 0.039 0.000 1.368 246 I CB -0.859 37.160 38.000 0.031 0.000 1.058 246 I HN -0.074 nan 8.210 nan 0.000 0.410 247 N N 1.253 120.005 118.700 0.088 0.000 2.244 247 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 247 N C 1.939 177.537 175.510 0.147 0.000 1.016 247 N CA 1.446 54.599 53.050 0.172 0.000 0.866 247 N CB -0.092 38.497 38.487 0.169 0.000 0.980 247 N HN 0.354 nan 8.380 nan 0.000 0.430 248 A N 1.063 123.916 122.820 0.055 0.000 1.968 248 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 248 A C 2.161 179.735 177.584 -0.018 0.000 1.169 248 A CA 0.715 52.746 52.037 -0.011 0.000 0.638 248 A CB -0.375 18.622 19.000 -0.005 0.000 0.812 248 A HN 0.147 nan 8.150 nan 0.000 0.446 249 L N -0.143 121.090 121.223 0.016 0.000 2.109 249 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 249 L C 2.412 179.302 176.870 0.032 0.000 1.086 249 L CA 1.835 56.685 54.840 0.016 0.000 0.760 249 L CB -0.819 41.253 42.059 0.021 0.000 0.910 249 L HN 0.479 nan 8.230 nan 0.000 0.437 250 Q N -0.738 119.109 119.800 0.078 0.000 2.061 250 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 250 Q C 2.249 178.324 176.000 0.125 0.000 0.984 250 Q CA 1.809 57.703 55.803 0.152 0.000 0.846 250 Q CB -0.392 28.519 28.738 0.288 0.000 0.902 250 Q HN 0.642 nan 8.270 nan 0.000 0.421 251 A N 1.309 124.061 122.820 -0.113 0.000 1.865 251 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 251 A C 2.341 179.920 177.584 -0.008 0.000 1.191 251 A CA 1.856 53.680 52.037 -0.356 0.000 0.623 251 A CB -0.977 17.554 19.000 -0.782 0.000 0.826 251 A HN 0.420 nan 8.150 nan 0.000 0.444 252 A N -1.418 121.378 122.820 -0.040 0.000 1.972 252 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 252 A C 2.068 179.644 177.584 -0.013 0.000 1.169 252 A CA 1.917 53.943 52.037 -0.018 0.000 0.635 252 A CB -0.444 18.543 19.000 -0.022 0.000 0.810 252 A HN 0.421 nan 8.150 nan 0.000 0.446 253 M N -0.264 119.341 119.600 0.008 0.000 2.476 253 M HA -0.013 4.466 4.480 -0.001 0.000 0.262 253 M C 1.235 177.539 176.300 0.006 0.000 1.079 253 M CA 0.941 56.248 55.300 0.012 0.000 1.104 253 M CB -0.908 31.712 32.600 0.033 0.000 1.409 253 M HN 0.366 nan 8.290 nan 0.000 0.467 254 E N -0.780 119.433 120.200 0.021 0.000 2.447 254 E HA 0.220 4.569 4.350 -0.001 0.000 0.195 254 E C 1.239 177.685 176.600 -0.258 0.000 1.028 254 E CA 0.684 57.062 56.400 -0.037 0.000 0.876 254 E CB 0.382 30.184 29.700 0.170 0.000 0.885 254 E HN 0.556 nan 8.360 nan 0.000 0.500 255 G N 0.983 109.656 108.800 -0.212 0.000 2.138 255 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.193 255 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.193 255 G C -0.419 174.306 174.900 -0.293 0.000 0.998 255 G CA -0.371 44.578 45.100 -0.252 0.000 0.668 255 G HN 0.122 nan 8.290 nan 0.000 0.516 256 Y N 0.844 121.088 120.300 -0.092 0.000 2.323 256 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 256 Y C 0.695 176.528 175.900 -0.113 0.000 1.092 256 Y CA -0.786 57.246 58.100 -0.112 0.000 1.150 256 Y CB 1.078 39.424 38.460 -0.191 0.000 1.200 256 Y HN 0.324 nan 8.280 nan 0.000 0.472 257 E N 2.143 122.386 120.200 0.071 0.000 2.338 257 E HA 0.464 4.814 4.350 -0.001 0.000 0.272 257 E C -1.579 175.018 176.600 -0.005 0.000 1.029 257 E CA -0.461 55.948 56.400 0.015 0.000 0.872 257 E CB 0.812 30.516 29.700 0.007 0.000 1.015 257 E HN 0.437 nan 8.360 nan 0.000 0.417 258 V N 5.068 124.966 119.914 -0.027 0.000 2.409 258 V HA 0.425 4.545 4.120 -0.001 0.000 0.291 258 V C -0.018 176.057 176.094 -0.032 0.000 1.020 258 V CA -0.281 61.990 62.300 -0.049 0.000 0.848 258 V CB 1.136 32.917 31.823 -0.069 0.000 0.990 258 V HN 0.990 nan 8.190 nan 0.000 0.430 259 T N 0.350 114.886 114.554 -0.030 0.000 2.618 259 T HA 0.560 4.910 4.350 -0.001 0.000 0.293 259 T C -0.050 174.635 174.700 -0.024 0.000 1.093 259 T CA -0.455 61.633 62.100 -0.021 0.000 1.061 259 T CB 1.610 70.469 68.868 -0.015 0.000 1.498 259 T HN 0.650 nan 8.240 nan 0.000 0.494 260 T N -1.162 113.379 114.554 -0.022 0.000 2.918 260 T HA 0.478 4.827 4.350 -0.001 0.000 0.283 260 T C 1.026 175.691 174.700 -0.058 0.000 1.001 260 T CA -0.740 61.342 62.100 -0.031 0.000 1.041 260 T CB 1.062 69.921 68.868 -0.015 0.000 1.028 260 T HN 0.584 nan 8.240 nan 0.000 0.511 261 M N 0.576 120.106 119.600 -0.117 0.000 2.492 261 M HA 0.059 4.539 4.480 -0.001 0.000 0.262 261 M C 1.057 177.176 176.300 -0.302 0.000 1.090 261 M CA 1.298 56.440 55.300 -0.263 0.000 1.110 261 M CB -0.662 31.649 32.600 -0.481 0.000 1.407 261 M HN 0.658 nan 8.290 nan 0.000 0.470 262 D N 0.342 120.683 120.400 -0.097 0.000 2.178 262 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 262 D C 1.772 178.081 176.300 0.015 0.000 0.974 262 D CA 1.125 55.149 54.000 0.039 0.000 0.841 262 D CB -0.004 40.837 40.800 0.069 0.000 0.953 262 D HN 0.497 nan 8.370 nan 0.000 0.478 263 E N -0.155 120.042 120.200 -0.005 0.000 2.276 263 E HA 0.119 4.469 4.350 -0.001 0.000 0.193 263 E C 1.917 178.527 176.600 0.018 0.000 0.983 263 E CA 0.256 56.661 56.400 0.009 0.000 0.861 263 E CB 0.275 29.978 29.700 0.005 0.000 0.817 263 E HN 0.141 nan 8.360 nan 0.000 0.485 264 A N 1.577 124.401 122.820 0.005 0.000 1.929 264 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 264 A C 2.567 180.245 177.584 0.157 0.000 1.176 264 A CA 1.230 53.300 52.037 0.054 0.000 0.628 264 A CB -0.968 18.059 19.000 0.045 0.000 0.816 264 A HN 0.495 nan 8.150 nan 0.000 0.444 265 C N 0.013 119.359 119.300 0.076 0.000 2.410 265 C HA -0.062 4.398 4.460 -0.001 0.000 0.281 265 C C 2.126 177.224 174.990 0.180 0.000 1.318 265 C CA 1.030 60.102 59.018 0.090 0.000 1.776 265 C CB -1.402 26.269 27.740 -0.115 0.000 1.942 265 C HN 0.590 nan 8.230 nan 0.000 0.508 266 K N 0.923 121.397 120.400 0.124 0.000 2.459 266 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 266 K C 1.771 178.447 176.600 0.126 0.000 1.030 266 K CA 0.982 57.339 56.287 0.117 0.000 1.026 266 K CB 0.012 32.556 32.500 0.074 0.000 0.809 266 K HN 0.708 nan 8.250 nan 0.000 0.504 267 E N 0.792 121.071 120.200 0.132 0.000 2.444 267 E HA 0.054 4.404 4.350 -0.001 0.000 0.209 267 E C 0.582 177.200 176.600 0.029 0.000 0.806 267 E CA -0.173 56.273 56.400 0.077 0.000 1.240 267 E CB 0.557 30.280 29.700 0.037 0.000 1.238 267 E HN 0.244 nan 8.360 nan 0.000 0.591 268 G N 1.060 109.863 108.800 0.006 0.000 2.391 268 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.234 268 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.234 268 G C 0.327 174.993 174.900 -0.390 0.000 1.284 268 G CA -0.162 44.666 45.100 -0.454 0.000 0.873 268 G HN 0.167 nan 8.290 nan 0.000 0.549 269 N N 0.134 118.584 118.700 -0.416 0.000 2.463 269 N HA 0.128 4.867 4.740 -0.001 0.000 0.183 269 N C 0.289 175.681 175.510 -0.198 0.000 1.064 269 N CA 0.446 53.388 53.050 -0.179 0.000 0.879 269 N CB 0.639 39.066 38.487 -0.101 0.000 1.148 269 N HN 0.455 nan 8.380 nan 0.000 0.451 270 I N 0.800 121.142 120.570 -0.380 0.000 2.512 270 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 270 I C -1.395 174.501 176.117 -0.368 0.000 1.069 270 I CA -0.589 60.588 61.300 -0.205 0.000 1.056 270 I CB 1.739 39.685 38.000 -0.089 0.000 1.229 270 I HN -0.246 nan 8.210 nan 0.000 0.429 271 F N 5.662 125.637 119.950 0.041 0.000 2.436 271 F HA 0.675 5.202 4.527 -0.001 0.000 0.340 271 F C -0.090 175.728 175.800 0.030 0.000 1.113 271 F CA -0.943 57.070 58.000 0.023 0.000 1.022 271 F CB 1.823 40.830 39.000 0.011 0.000 1.128 271 F HN -0.029 nan 8.300 nan 0.000 0.466 272 V N 1.525 121.542 119.914 0.173 0.000 2.577 272 V HA 0.480 4.600 4.120 -0.001 0.000 0.303 272 V C -0.442 175.709 176.094 0.095 0.000 1.042 272 V CA -0.937 61.432 62.300 0.115 0.000 0.872 272 V CB 2.158 34.025 31.823 0.073 0.000 0.998 272 V HN 0.805 nan 8.190 nan 0.000 0.423 273 T N -0.286 114.318 114.554 0.083 0.000 2.756 273 T HA 0.389 4.739 4.350 -0.001 0.000 0.290 273 T C 0.613 175.345 174.700 0.053 0.000 0.985 273 T CA 0.179 62.315 62.100 0.059 0.000 0.955 273 T CB 1.206 70.103 68.868 0.049 0.000 0.930 273 T HN 0.867 nan 8.240 nan 0.000 0.451 274 T N 0.082 114.663 114.554 0.045 0.000 3.085 274 T HA 0.257 4.607 4.350 -0.001 0.000 0.264 274 T C 0.617 175.341 174.700 0.040 0.000 1.019 274 T CA -0.306 61.818 62.100 0.041 0.000 0.910 274 T CB -0.099 68.787 68.868 0.029 0.000 1.059 274 T HN 0.588 nan 8.240 nan 0.000 0.542 275 T N 1.052 115.631 114.554 0.042 0.000 2.847 275 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 275 T C 1.173 175.904 174.700 0.051 0.000 0.984 275 T CA -0.255 61.871 62.100 0.043 0.000 0.988 275 T CB 1.192 70.081 68.868 0.036 0.000 1.040 275 T HN 0.307 nan 8.240 nan 0.000 0.528 276 G N -0.237 108.593 108.800 0.051 0.000 3.702 276 G HA2 0.349 4.309 3.960 -0.001 0.000 0.288 276 G HA3 0.349 4.309 3.960 -0.001 0.000 0.288 276 G C 0.116 175.038 174.900 0.037 0.000 1.193 276 G CA -0.164 44.971 45.100 0.058 0.000 0.952 276 G HN 0.700 nan 8.290 nan 0.000 0.544 277 C N 0.571 119.891 119.300 0.033 0.000 2.470 277 C HA 0.738 5.197 4.460 -0.001 0.000 0.341 277 C C 0.680 175.681 174.990 0.018 0.000 1.190 277 C CA -0.711 58.318 59.018 0.018 0.000 1.904 277 C CB 1.207 28.956 27.740 0.015 0.000 2.354 277 C HN 0.422 nan 8.230 nan 0.000 0.509 278 V N 1.505 121.422 119.914 0.006 0.000 2.863 278 V HA 0.569 4.688 4.120 -0.001 0.000 0.307 278 V C -0.397 175.693 176.094 -0.006 0.000 1.061 278 V CA -0.410 61.891 62.300 0.001 0.000 1.024 278 V CB 1.199 33.017 31.823 -0.009 0.000 1.049 278 V HN 0.963 nan 8.190 nan 0.000 0.471 279 D N 0.966 121.359 120.400 -0.013 0.000 2.705 279 D HA -0.162 4.478 4.640 -0.001 0.000 0.240 279 D C 0.430 176.716 176.300 -0.023 0.000 1.137 279 D CA 0.782 54.764 54.000 -0.029 0.000 0.677 279 D CB -0.921 39.860 40.800 -0.032 0.000 1.049 279 D HN 0.486 nan 8.370 nan 0.000 0.427 280 I N -0.589 119.965 120.570 -0.025 0.000 2.556 280 I HA 0.075 4.245 4.170 -0.001 0.000 0.251 280 I C 1.385 177.469 176.117 -0.055 0.000 1.105 280 I CA 0.761 62.045 61.300 -0.028 0.000 1.436 280 I CB -0.015 37.972 38.000 -0.022 0.000 1.139 280 I HN 0.192 nan 8.210 nan 0.000 0.438 281 I N 2.824 123.327 120.570 -0.112 0.000 2.382 281 I HA 0.266 4.435 4.170 -0.001 0.000 0.285 281 I C -0.489 175.424 176.117 -0.340 0.000 1.007 281 I CA -0.439 60.719 61.300 -0.237 0.000 1.142 281 I CB 1.980 39.729 38.000 -0.419 0.000 1.289 281 I HN -0.083 nan 8.210 nan 0.000 0.453 282 L N 4.315 125.344 121.223 -0.323 0.000 2.491 282 L HA 0.600 4.939 4.340 -0.001 0.000 0.264 282 L C 1.665 177.976 176.870 -0.932 0.000 1.053 282 L CA 0.041 54.520 54.840 -0.601 0.000 0.858 282 L CB 0.574 42.269 42.059 -0.607 0.000 1.519 282 L HN 0.587 nan 8.230 nan 0.000 0.508 283 G N -0.221 107.931 108.800 -1.080 0.000 2.394 283 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 283 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 283 G C 1.349 175.673 174.900 -0.960 0.000 1.165 283 G CA 0.702 44.711 45.100 -1.817 0.000 0.784 283 G HN 0.690 nan 8.290 nan 0.000 0.535 284 R N -0.428 119.682 120.500 -0.651 0.000 2.303 284 R HA 0.000 4.340 4.340 -0.001 0.000 0.225 284 R C 1.824 177.908 176.300 -0.360 0.000 1.114 284 R CA 1.695 57.549 56.100 -0.410 0.000 1.007 284 R CB -0.727 29.353 30.300 -0.367 0.000 0.861 284 R HN 0.549 nan 8.270 nan 0.000 0.471 285 H N -1.059 117.762 119.070 -0.414 0.000 2.388 285 H HA 0.115 4.670 4.556 -0.001 0.000 0.304 285 H C 1.269 176.383 175.328 -0.358 0.000 1.049 285 H CA 0.608 56.416 56.048 -0.400 0.000 1.371 285 H CB 0.040 29.470 29.762 -0.555 0.000 1.436 285 H HN 0.019 nan 8.280 nan 0.000 0.544 286 F N 1.973 121.728 119.950 -0.325 0.000 2.091 286 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 286 F C 1.943 177.684 175.800 -0.098 0.000 1.103 286 F CA 1.447 59.287 58.000 -0.267 0.000 1.228 286 F CB -0.494 38.250 39.000 -0.427 0.000 0.984 286 F HN 0.224 nan 8.300 nan 0.000 0.477 287 E N -0.981 119.268 120.200 0.081 0.000 2.515 287 E HA -0.195 4.155 4.350 -0.001 0.000 0.201 287 E C 1.607 178.232 176.600 0.042 0.000 1.071 287 E CA 0.431 56.899 56.400 0.114 0.000 0.880 287 E CB -0.135 29.633 29.700 0.114 0.000 0.828 287 E HN 0.308 nan 8.360 nan 0.000 0.540 288 Q N -0.500 119.324 119.800 0.041 0.000 2.280 288 Q HA 0.216 4.555 4.340 -0.001 0.000 0.228 288 Q C 0.132 176.199 176.000 0.112 0.000 0.857 288 Q CA 0.139 55.969 55.803 0.046 0.000 0.939 288 Q CB 0.597 29.355 28.738 0.035 0.000 1.114 288 Q HN 0.182 nan 8.270 nan 0.000 0.514 289 M N 1.181 120.872 119.600 0.152 0.000 2.238 289 M HA 0.107 4.587 4.480 -0.001 0.000 0.347 289 M C 0.124 176.656 176.300 0.386 0.000 1.173 289 M CA 0.279 55.731 55.300 0.255 0.000 1.147 289 M CB 0.652 33.388 32.600 0.227 0.000 1.547 289 M HN -0.162 nan 8.290 nan 0.000 0.455 290 K N 1.099 121.707 120.400 0.346 0.000 2.286 290 K HA 0.011 4.331 4.320 -0.001 0.000 0.256 290 K C -0.415 176.261 176.600 0.127 0.000 0.999 290 K CA -0.311 56.132 56.287 0.260 0.000 0.908 290 K CB 0.249 32.837 32.500 0.147 0.000 0.981 290 K HN 0.495 nan 8.250 nan 0.000 0.500 291 D N 1.249 121.485 120.400 -0.274 0.000 2.472 291 D HA -0.085 4.555 4.640 -0.001 0.000 0.237 291 D C -0.291 175.993 176.300 -0.026 0.000 1.141 291 D CA 0.902 54.748 54.000 -0.256 0.000 0.875 291 D CB 0.274 40.850 40.800 -0.373 0.000 1.192 291 D HN 0.467 nan 8.370 nan 0.000 0.450 292 D N 0.842 121.263 120.400 0.034 0.000 2.837 292 D HA -0.199 4.441 4.640 -0.001 0.000 0.230 292 D C -0.765 175.603 176.300 0.114 0.000 1.152 292 D CA 0.959 54.998 54.000 0.065 0.000 0.736 292 D CB -1.199 39.617 40.800 0.027 0.000 1.084 292 D HN 0.499 nan 8.370 nan 0.000 0.429 293 A N 0.456 123.388 122.820 0.186 0.000 2.492 293 A HA 0.399 4.718 4.320 -0.001 0.000 0.254 293 A C 0.799 178.553 177.584 0.283 0.000 1.091 293 A CA -0.029 52.179 52.037 0.285 0.000 0.768 293 A CB 0.321 19.601 19.000 0.466 0.000 1.028 293 A HN 0.344 nan 8.150 nan 0.000 0.498 294 I N 3.706 124.423 120.570 0.245 0.000 2.322 294 I HA 0.200 4.370 4.170 -0.001 0.000 0.292 294 I C -0.555 175.744 176.117 0.304 0.000 1.060 294 I CA -0.059 61.367 61.300 0.210 0.000 1.309 294 I CB 0.940 39.011 38.000 0.119 0.000 1.415 294 I HN 0.368 nan 8.210 nan 0.000 0.492 295 V N 6.303 126.394 119.914 0.296 0.000 2.448 295 V HA 0.568 4.688 4.120 -0.001 0.000 0.295 295 V C -0.059 176.171 176.094 0.226 0.000 1.025 295 V CA -0.646 61.840 62.300 0.310 0.000 0.859 295 V CB 1.234 33.258 31.823 0.335 0.000 0.988 295 V HN 0.949 nan 8.190 nan 0.000 0.431 296 C N 2.602 122.019 119.300 0.195 0.000 3.241 296 C HA 0.921 5.381 4.460 -0.001 0.000 0.312 296 C C -0.861 174.206 174.990 0.128 0.000 1.350 296 C CA -0.707 58.401 59.018 0.150 0.000 1.415 296 C CB 1.534 29.347 27.740 0.122 0.000 1.770 296 C HN 0.928 nan 8.230 nan 0.000 0.466 297 N N -0.264 118.501 118.700 0.109 0.000 2.292 297 N HA 0.666 5.406 4.740 -0.001 0.000 0.303 297 N C -0.685 174.869 175.510 0.074 0.000 1.140 297 N CA -0.857 52.246 53.050 0.088 0.000 0.788 297 N CB 1.821 40.359 38.487 0.086 0.000 1.361 297 N HN 0.978 nan 8.380 nan 0.000 0.489 298 I N 0.096 120.704 120.570 0.063 0.000 4.526 298 I HA 0.475 4.645 4.170 -0.001 0.000 0.330 298 I C 0.609 176.752 176.117 0.042 0.000 1.323 298 I CA -0.318 61.012 61.300 0.049 0.000 1.218 298 I CB 0.174 38.205 38.000 0.052 0.000 1.233 298 I HN 0.639 nan 8.210 nan 0.000 0.430 299 G N -0.450 108.380 108.800 0.051 0.000 2.527 299 G HA2 0.024 3.983 3.960 -0.001 0.000 0.248 299 G HA3 0.024 3.983 3.960 -0.001 0.000 0.248 299 G C 0.439 175.374 174.900 0.059 0.000 1.231 299 G CA 0.141 45.277 45.100 0.060 0.000 0.838 299 G HN 0.364 nan 8.290 nan 0.000 0.570 300 H N 1.431 120.454 119.070 -0.078 0.000 2.314 300 H HA -0.191 4.364 4.556 -0.001 0.000 0.288 300 H C 0.399 175.580 175.328 -0.245 0.000 1.091 300 H CA 1.690 57.611 56.048 -0.213 0.000 1.155 300 H CB -0.362 29.171 29.762 -0.382 0.000 1.362 300 H HN 0.315 nan 8.280 nan 0.000 0.530 301 F N 1.340 121.248 119.950 -0.071 0.000 2.396 301 F HA 0.146 4.672 4.527 -0.002 0.000 0.343 301 F C 0.337 176.094 175.800 -0.071 0.000 1.104 301 F CA -0.842 57.069 58.000 -0.147 0.000 1.161 301 F CB 0.693 39.645 39.000 -0.079 0.000 1.146 301 F HN 0.298 nan 8.300 nan 0.000 0.522 302 D N 2.537 123.017 120.400 0.132 0.000 2.508 302 D HA 0.144 4.784 4.640 -0.001 0.000 0.224 302 D C 0.537 176.878 176.300 0.067 0.000 1.171 302 D CA -0.004 54.042 54.000 0.077 0.000 1.006 302 D CB 0.480 41.308 40.800 0.047 0.000 1.073 302 D HN 0.390 nan 8.370 nan 0.000 0.513 303 V N -1.539 118.417 119.914 0.070 0.000 3.382 303 V HA 0.088 4.208 4.120 -0.001 0.000 0.296 303 V C 1.529 177.644 176.094 0.034 0.000 1.529 303 V CA -0.222 62.102 62.300 0.040 0.000 1.048 303 V CB 0.100 31.939 31.823 0.026 0.000 0.878 303 V HN 0.251 nan 8.190 nan 0.000 0.442 304 E N 2.272 122.498 120.200 0.042 0.000 2.076 304 E HA 0.135 4.484 4.350 -0.001 0.000 0.190 304 E C 0.701 177.306 176.600 0.009 0.000 0.979 304 E CA 0.794 57.209 56.400 0.025 0.000 0.807 304 E CB 0.196 29.916 29.700 0.033 0.000 0.761 304 E HN 0.615 nan 8.360 nan 0.000 0.454 305 I N 2.554 123.147 120.570 0.038 0.000 2.353 305 I HA 0.124 4.294 4.170 -0.001 0.000 0.293 305 I C -0.130 176.039 176.117 0.088 0.000 0.992 305 I CA -0.774 60.554 61.300 0.046 0.000 1.268 305 I CB 1.083 39.158 38.000 0.125 0.000 1.387 305 I HN -0.210 nan 8.210 nan 0.000 0.478 306 D N 5.905 126.355 120.400 0.084 0.000 2.508 306 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 306 D C 0.765 177.246 176.300 0.303 0.000 1.171 306 D CA 0.055 54.145 54.000 0.150 0.000 1.006 306 D CB 0.855 41.703 40.800 0.081 0.000 1.073 306 D HN 0.267 nan 8.370 nan 0.000 0.513 307 V N 3.303 123.340 119.914 0.205 0.000 2.788 307 V HA -0.163 3.956 4.120 -0.001 0.000 0.251 307 V C 1.948 178.097 176.094 0.091 0.000 1.068 307 V CA 1.133 63.520 62.300 0.144 0.000 1.090 307 V CB -0.177 31.727 31.823 0.135 0.000 0.710 307 V HN 0.353 nan 8.190 nan 0.000 0.467 308 K N -0.545 119.927 120.400 0.120 0.000 2.097 308 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 308 K C 1.647 178.294 176.600 0.078 0.000 1.049 308 K CA 1.547 57.884 56.287 0.083 0.000 0.933 308 K CB -0.623 31.925 32.500 0.081 0.000 0.717 308 K HN 0.595 nan 8.250 nan 0.000 0.442 309 W N 1.412 122.695 121.300 -0.028 0.000 2.333 309 W HA -0.166 4.493 4.660 -0.001 0.000 0.316 309 W C 1.553 177.988 176.519 -0.140 0.000 1.215 309 W CA 1.527 58.851 57.345 -0.035 0.000 1.278 309 W CB -0.342 29.149 29.460 0.052 0.000 1.154 309 W HN -0.017 nan 8.180 nan 0.000 0.486 310 L N 0.874 122.129 121.223 0.052 0.000 2.013 310 L HA -0.338 4.002 4.340 -0.001 0.000 0.212 310 L C 2.162 178.742 176.870 -0.483 0.000 1.073 310 L CA 1.803 56.360 54.840 -0.472 0.000 0.753 310 L CB -0.969 40.418 42.059 -1.119 0.000 0.890 310 L HN 0.063 nan 8.230 nan 0.000 0.432 311 N N -0.213 118.329 118.700 -0.264 0.000 2.364 311 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 311 N C 1.305 176.749 175.510 -0.110 0.000 1.022 311 N CA 1.071 54.097 53.050 -0.041 0.000 0.883 311 N CB -0.041 38.471 38.487 0.041 0.000 0.965 311 N HN 0.504 nan 8.380 nan 0.000 0.438 312 E N -1.054 119.005 120.200 -0.236 0.000 2.511 312 E HA 0.216 4.566 4.350 -0.001 0.000 0.209 312 E C 0.485 176.828 176.600 -0.429 0.000 0.986 312 E CA -0.080 56.160 56.400 -0.267 0.000 0.974 312 E CB 0.462 30.029 29.700 -0.221 0.000 1.030 312 E HN 0.220 nan 8.360 nan 0.000 0.490 313 N N 0.248 118.540 118.700 -0.681 0.000 2.166 313 N HA 0.145 4.885 4.740 -0.001 0.000 0.213 313 N C -0.213 174.978 175.510 -0.531 0.000 1.222 313 N CA 0.075 52.626 53.050 -0.832 0.000 0.900 313 N CB 1.233 38.587 38.487 -1.888 0.000 1.055 313 N HN -0.032 nan 8.380 nan 0.000 0.515 314 A N 0.678 123.280 122.820 -0.363 0.000 2.388 314 A HA 0.271 4.591 4.320 -0.001 0.000 0.257 314 A C 1.491 179.030 177.584 -0.076 0.000 1.095 314 A CA -0.206 51.749 52.037 -0.136 0.000 0.791 314 A CB 0.809 19.839 19.000 0.050 0.000 1.029 314 A HN -0.032 nan 8.150 nan 0.000 0.489 315 V N 1.247 121.143 119.914 -0.031 0.000 2.548 315 V HA -0.001 4.118 4.120 -0.001 0.000 0.249 315 V C 1.030 177.121 176.094 -0.006 0.000 1.055 315 V CA 2.195 64.483 62.300 -0.021 0.000 1.065 315 V CB -0.395 31.427 31.823 -0.002 0.000 0.681 315 V HN 0.929 nan 8.190 nan 0.000 0.462 316 E N -0.308 119.902 120.200 0.016 0.000 2.343 316 E HA 0.416 4.766 4.350 -0.001 0.000 0.278 316 E C -1.009 175.602 176.600 0.018 0.000 0.910 316 E CA -0.734 55.671 56.400 0.009 0.000 0.757 316 E CB 1.840 31.540 29.700 -0.000 0.000 1.218 316 E HN 0.194 nan 8.360 nan 0.000 0.435 317 K N 3.352 123.736 120.400 -0.027 0.000 2.507 317 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 317 K C -1.933 174.563 176.600 -0.174 0.000 0.943 317 K CA -0.604 55.599 56.287 -0.139 0.000 0.808 317 K CB 1.640 34.103 32.500 -0.062 0.000 1.142 317 K HN 0.229 nan 8.250 nan 0.000 0.426 318 V N 3.591 123.366 119.914 -0.233 0.000 2.656 318 V HA 0.303 4.423 4.120 -0.001 0.000 0.307 318 V C -0.547 175.431 176.094 -0.193 0.000 1.051 318 V CA -1.119 61.083 62.300 -0.163 0.000 0.893 318 V CB 1.736 33.495 31.823 -0.106 0.000 0.999 318 V HN 0.854 nan 8.190 nan 0.000 0.426 319 N N 4.304 122.920 118.700 -0.139 0.000 2.414 319 N HA 0.187 4.927 4.740 -0.001 0.000 0.256 319 N C 0.624 176.081 175.510 -0.088 0.000 1.029 319 N CA -0.434 52.542 53.050 -0.122 0.000 0.948 319 N CB 1.367 39.799 38.487 -0.091 0.000 1.102 319 N HN 0.497 nan 8.380 nan 0.000 0.496 320 I N 2.842 123.363 120.570 -0.083 0.000 2.133 320 I HA -0.135 4.035 4.170 -0.001 0.000 0.238 320 I C 1.251 177.339 176.117 -0.048 0.000 1.074 320 I CA 1.618 62.884 61.300 -0.057 0.000 1.342 320 I CB -1.034 36.938 38.000 -0.047 0.000 1.053 320 I HN 0.694 nan 8.210 nan 0.000 0.404 321 K N -0.171 120.198 120.400 -0.051 0.000 2.571 321 K HA 0.414 4.733 4.320 -0.001 0.000 0.289 321 K C -3.137 173.427 176.600 -0.061 0.000 1.028 321 K CA -1.607 54.652 56.287 -0.046 0.000 0.895 321 K CB 1.193 33.671 32.500 -0.036 0.000 1.534 321 K HN -0.311 nan 8.250 nan 0.000 0.421 322 P HA -0.015 nan 4.420 nan 0.000 0.261 322 P C -0.899 176.324 177.300 -0.129 0.000 1.173 322 P CA 0.809 63.851 63.100 -0.097 0.000 0.760 322 P CB 0.243 31.892 31.700 -0.085 0.000 0.783 323 Q N -0.707 118.985 119.800 -0.181 0.000 2.481 323 Q HA -0.137 4.203 4.340 -0.001 0.000 0.258 323 Q C -0.822 175.128 176.000 -0.084 0.000 0.961 323 Q CA 1.019 56.708 55.803 -0.191 0.000 1.121 323 Q CB -2.182 26.404 28.738 -0.252 0.000 1.503 323 Q HN 0.297 nan 8.270 nan 0.000 0.544 324 V N 0.181 120.055 119.914 -0.068 0.000 2.610 324 V HA 0.583 4.703 4.120 -0.001 0.000 0.298 324 V C -0.516 175.535 176.094 -0.071 0.000 1.067 324 V CA -0.947 61.327 62.300 -0.042 0.000 0.894 324 V CB 2.385 34.188 31.823 -0.034 0.000 1.015 324 V HN 0.120 nan 8.190 nan 0.000 0.432 325 D N 3.234 123.583 120.400 -0.085 0.000 2.575 325 D HA 0.557 5.196 4.640 -0.001 0.000 0.236 325 D C -0.646 175.519 176.300 -0.225 0.000 1.075 325 D CA -0.796 53.072 54.000 -0.220 0.000 0.860 325 D CB 3.184 43.751 40.800 -0.388 0.000 1.475 325 D HN 0.466 nan 8.370 nan 0.000 0.474 326 R N 1.473 121.811 120.500 -0.270 0.000 2.320 326 R HA 0.322 4.661 4.340 -0.001 0.000 0.319 326 R C -1.361 174.806 176.300 -0.221 0.000 0.969 326 R CA -0.424 55.588 56.100 -0.147 0.000 0.857 326 R CB 0.297 30.555 30.300 -0.070 0.000 1.160 326 R HN 0.322 nan 8.270 nan 0.000 0.491 327 Y N 3.274 123.560 120.300 -0.024 0.000 2.307 327 Y HA 0.344 4.893 4.550 -0.001 0.000 0.324 327 Y C -0.175 175.715 175.900 -0.016 0.000 1.238 327 Y CA -0.752 57.323 58.100 -0.041 0.000 1.280 327 Y CB 1.261 39.669 38.460 -0.088 0.000 1.248 327 Y HN 0.391 nan 8.280 nan 0.000 0.508 328 L N 4.020 125.329 121.223 0.144 0.000 2.343 328 L HA 0.483 4.823 4.340 -0.001 0.000 0.278 328 L C -1.434 175.490 176.870 0.090 0.000 0.996 328 L CA -0.550 54.349 54.840 0.098 0.000 0.831 328 L CB 0.413 42.505 42.059 0.055 0.000 1.232 328 L HN 0.529 nan 8.230 nan 0.000 0.413 329 L N 4.632 125.921 121.223 0.110 0.000 2.439 329 L HA 0.356 4.696 4.340 -0.001 0.000 0.261 329 L C 1.329 178.241 176.870 0.069 0.000 1.153 329 L CA -0.661 54.234 54.840 0.091 0.000 0.808 329 L CB 0.932 43.082 42.059 0.151 0.000 1.126 329 L HN 0.686 nan 8.230 nan 0.000 0.460 330 K N 0.956 121.380 120.400 0.040 0.000 2.442 330 K HA -0.157 4.163 4.320 -0.001 0.000 0.199 330 K C 0.956 177.579 176.600 0.038 0.000 1.044 330 K CA 1.176 57.480 56.287 0.028 0.000 0.941 330 K CB -0.351 32.154 32.500 0.009 0.000 0.759 330 K HN 0.587 nan 8.250 nan 0.000 0.472 331 N N 0.316 119.044 118.700 0.047 0.000 2.383 331 N HA 0.012 4.751 4.740 -0.001 0.000 0.192 331 N C 1.071 176.626 175.510 0.076 0.000 1.141 331 N CA 0.715 53.777 53.050 0.019 0.000 0.851 331 N CB 0.440 38.892 38.487 -0.059 0.000 0.976 331 N HN 0.279 nan 8.380 nan 0.000 0.465 332 G N -0.702 108.165 108.800 0.112 0.000 2.245 332 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 332 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 332 G C -0.134 174.907 174.900 0.236 0.000 0.985 332 G CA 0.382 45.572 45.100 0.150 0.000 0.625 332 G HN 0.644 nan 8.290 nan 0.000 0.536 333 H N 0.315 119.426 119.070 0.069 0.000 2.562 333 H HA 0.531 5.086 4.556 -0.001 0.000 0.352 333 H C 0.556 175.936 175.328 0.087 0.000 1.125 333 H CA -0.406 55.691 56.048 0.081 0.000 1.379 333 H CB 0.769 30.590 29.762 0.098 0.000 1.464 333 H HN 0.118 nan 8.280 nan 0.000 0.563 334 R N 1.624 122.216 120.500 0.153 0.000 2.540 334 R HA 0.370 4.710 4.340 -0.001 0.000 0.287 334 R C -0.809 175.582 176.300 0.151 0.000 0.980 334 R CA -0.485 55.690 56.100 0.125 0.000 0.966 334 R CB 0.855 31.196 30.300 0.068 0.000 1.106 334 R HN 0.432 nan 8.270 nan 0.000 0.480 335 I N 3.918 124.586 120.570 0.164 0.000 2.533 335 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 335 I C -0.447 175.794 176.117 0.206 0.000 1.056 335 I CA -0.605 60.805 61.300 0.184 0.000 1.057 335 I CB 1.858 39.924 38.000 0.109 0.000 1.240 335 I HN 0.576 nan 8.210 nan 0.000 0.423 336 I N 6.267 126.950 120.570 0.189 0.000 2.361 336 I HA 0.230 4.400 4.170 -0.001 0.000 0.282 336 I C -0.205 176.029 176.117 0.194 0.000 1.075 336 I CA -0.434 60.959 61.300 0.155 0.000 1.205 336 I CB 1.067 39.130 38.000 0.106 0.000 1.406 336 I HN 0.239 nan 8.210 nan 0.000 0.481 337 L N 7.584 128.958 121.223 0.252 0.000 2.281 337 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 337 L C -0.478 176.497 176.870 0.176 0.000 1.074 337 L CA -0.129 54.867 54.840 0.259 0.000 0.817 337 L CB 0.894 43.180 42.059 0.377 0.000 1.168 337 L HN 0.502 nan 8.230 nan 0.000 0.434 338 L N 5.115 126.427 121.223 0.148 0.000 2.360 338 L HA 0.524 4.863 4.340 -0.001 0.000 0.271 338 L C 1.382 178.316 176.870 0.105 0.000 1.057 338 L CA -0.561 54.338 54.840 0.099 0.000 0.803 338 L CB 1.009 43.118 42.059 0.084 0.000 1.207 338 L HN 0.785 nan 8.230 nan 0.000 0.445 339 A N 0.965 123.821 122.820 0.061 0.000 2.774 339 A HA -0.268 4.052 4.320 -0.001 0.000 0.290 339 A C 0.939 178.645 177.584 0.202 0.000 1.484 339 A CA 1.374 53.459 52.037 0.080 0.000 0.863 339 A CB -1.870 17.204 19.000 0.122 0.000 0.989 339 A HN 0.990 nan 8.150 nan 0.000 0.554 340 E N -3.901 116.406 120.200 0.177 0.000 2.805 340 E HA -0.309 4.040 4.350 -0.001 0.000 0.266 340 E C 1.275 178.001 176.600 0.211 0.000 1.092 340 E CA 1.341 57.878 56.400 0.228 0.000 0.781 340 E CB -1.889 28.002 29.700 0.318 0.000 1.379 340 E HN 2.485 nan 8.360 nan 0.000 0.433 341 G N -0.222 108.689 108.800 0.185 0.000 2.175 341 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.244 341 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.244 341 G C 0.419 175.394 174.900 0.124 0.000 0.982 341 G CA 0.525 45.716 45.100 0.151 0.000 0.641 341 G HN 0.238 nan 8.290 nan 0.000 0.527 342 R N -0.588 120.001 120.500 0.149 0.000 2.517 342 R HA 0.602 4.942 4.340 -0.001 0.000 0.250 342 R C 0.483 176.844 176.300 0.101 0.000 1.213 342 R CA -1.034 55.127 56.100 0.100 0.000 1.146 342 R CB 0.108 30.471 30.300 0.106 0.000 1.279 342 R HN 0.130 nan 8.270 nan 0.000 0.597 343 L N 1.205 122.465 121.223 0.061 0.000 2.653 343 L HA -0.126 4.213 4.340 -0.001 0.000 0.288 343 L C 1.363 178.278 176.870 0.075 0.000 1.243 343 L CA 0.719 55.587 54.840 0.048 0.000 0.906 343 L CB 0.399 42.470 42.059 0.020 0.000 1.154 343 L HN 0.526 nan 8.230 nan 0.000 0.498 344 V N 4.582 124.532 119.914 0.060 0.000 2.575 344 V HA -0.081 4.039 4.120 -0.001 0.000 0.242 344 V C 1.983 178.103 176.094 0.044 0.000 1.045 344 V CA 1.256 63.594 62.300 0.064 0.000 1.065 344 V CB -0.184 31.680 31.823 0.068 0.000 0.717 344 V HN 1.089 nan 8.190 nan 0.000 0.467 345 N N 0.589 119.305 118.700 0.027 0.000 2.166 345 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 345 N C 1.696 177.205 175.510 -0.003 0.000 1.019 345 N CA 2.022 55.083 53.050 0.020 0.000 0.856 345 N CB -0.555 37.945 38.487 0.022 0.000 0.993 345 N HN 0.509 nan 8.380 nan 0.000 0.426 346 L N -0.342 120.862 121.223 -0.033 0.000 2.307 346 L HA 0.232 4.572 4.340 -0.001 0.000 0.211 346 L C 2.461 179.357 176.870 0.044 0.000 1.099 346 L CA 0.774 55.593 54.840 -0.036 0.000 0.816 346 L CB -0.182 41.792 42.059 -0.142 0.000 0.952 346 L HN 0.305 nan 8.230 nan 0.000 0.455 347 G N -1.938 106.909 108.800 0.078 0.000 2.539 347 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.215 347 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.215 347 G C 1.241 176.163 174.900 0.038 0.000 1.141 347 G CA 0.573 45.748 45.100 0.125 0.000 0.806 347 G HN 0.400 nan 8.290 nan 0.000 0.533 348 C N -0.145 119.172 119.300 0.029 0.000 3.228 348 C HA 0.775 5.235 4.460 -0.001 0.000 0.290 348 C C 1.273 176.274 174.990 0.018 0.000 1.301 348 C CA 0.040 59.062 59.018 0.008 0.000 1.703 348 C CB -0.575 27.173 27.740 0.013 0.000 2.141 348 C HN 0.579 nan 8.230 nan 0.000 0.656 349 A N -0.283 122.554 122.820 0.028 0.000 2.566 349 A HA 0.721 5.041 4.320 -0.001 0.000 0.291 349 A C 0.204 177.811 177.584 0.038 0.000 1.278 349 A CA -0.213 51.846 52.037 0.037 0.000 0.711 349 A CB 0.262 19.287 19.000 0.042 0.000 1.332 349 A HN 0.016 nan 8.150 nan 0.000 0.478 350 M N 0.756 120.386 119.600 0.050 0.000 2.563 350 M HA 0.240 4.720 4.480 -0.001 0.000 0.231 350 M C 1.114 177.437 176.300 0.039 0.000 1.136 350 M CA 1.181 56.512 55.300 0.052 0.000 1.026 350 M CB -1.147 31.497 32.600 0.075 0.000 1.597 350 M HN 1.472 nan 8.290 nan 0.000 0.495 351 G N 0.676 109.490 108.800 0.024 0.000 2.553 351 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.242 351 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.242 351 G C -0.490 174.464 174.900 0.091 0.000 1.277 351 G CA -0.484 44.605 45.100 -0.019 0.000 0.910 351 G HN 0.595 nan 8.290 nan 0.000 0.576 352 H N 2.065 121.129 119.070 -0.010 0.000 2.757 352 H HA 0.352 4.907 4.556 -0.001 0.000 0.370 352 H C -1.553 173.781 175.328 0.010 0.000 1.172 352 H CA -0.543 55.503 56.048 -0.002 0.000 1.426 352 H CB 0.645 30.385 29.762 -0.036 0.000 1.438 352 H HN 0.454 nan 8.280 nan 0.000 0.612 353 P HA -0.029 nan 4.420 nan 0.000 0.274 353 P C 0.462 177.816 177.300 0.090 0.000 1.256 353 P CA -0.370 62.796 63.100 0.110 0.000 0.795 353 P CB 0.827 32.591 31.700 0.106 0.000 1.038 354 S N -0.377 115.379 115.700 0.094 0.000 2.383 354 S HA -0.189 4.281 4.470 -0.001 0.000 0.227 354 S C 1.824 176.472 174.600 0.079 0.000 1.026 354 S CA 0.662 58.908 58.200 0.076 0.000 0.981 354 S CB -1.475 61.782 63.200 0.096 0.000 0.818 354 S HN 0.390 nan 8.310 nan 0.000 0.472 355 F N 1.958 121.905 119.950 -0.005 0.000 2.202 355 F HA 0.021 4.548 4.527 0.000 0.000 0.301 355 F C 2.237 177.979 175.800 -0.097 0.000 1.082 355 F CA 0.982 58.972 58.000 -0.017 0.000 1.313 355 F CB -0.350 38.645 39.000 -0.009 0.000 1.024 355 F HN 0.151 nan 8.300 nan 0.000 0.495 356 V N -0.241 119.595 119.914 -0.130 0.000 2.788 356 V HA -0.164 3.956 4.120 -0.001 0.000 0.251 356 V C 2.079 177.999 176.094 -0.290 0.000 1.068 356 V CA 0.989 63.148 62.300 -0.235 0.000 1.090 356 V CB -0.051 31.728 31.823 -0.072 0.000 0.710 356 V HN 0.233 nan 8.190 nan 0.000 0.467 357 M N -0.658 118.777 119.600 -0.275 0.000 2.319 357 M HA -0.044 4.436 4.480 -0.001 0.000 0.265 357 M C 2.389 178.395 176.300 -0.490 0.000 1.068 357 M CA 1.390 56.379 55.300 -0.519 0.000 1.118 357 M CB -1.478 30.779 32.600 -0.572 0.000 1.395 357 M HN 0.380 nan 8.290 nan 0.000 0.435 358 S N 0.671 116.209 115.700 -0.270 0.000 2.359 358 S HA -0.176 4.294 4.470 -0.001 0.000 0.224 358 S C 1.725 176.286 174.600 -0.064 0.000 1.035 358 S CA 1.704 59.871 58.200 -0.054 0.000 1.018 358 S CB -0.097 63.153 63.200 0.083 0.000 0.876 358 S HN 0.478 nan 8.310 nan 0.000 0.448 359 N N 1.216 119.702 118.700 -0.355 0.000 1.997 359 N HA -0.065 4.674 4.740 -0.001 0.000 0.198 359 N C 2.029 177.486 175.510 -0.089 0.000 1.063 359 N CA 1.921 54.802 53.050 -0.281 0.000 0.860 359 N CB -0.925 37.311 38.487 -0.418 0.000 1.063 359 N HN 0.272 nan 8.380 nan 0.000 0.424 360 S N 0.076 115.708 115.700 -0.113 0.000 2.372 360 S HA -0.121 4.349 4.470 -0.001 0.000 0.227 360 S C 1.773 176.491 174.600 0.197 0.000 1.044 360 S CA 1.014 59.217 58.200 0.004 0.000 1.050 360 S CB -0.469 62.697 63.200 -0.057 0.000 0.901 360 S HN 0.233 nan 8.310 nan 0.000 0.447 361 F N 1.764 121.733 119.950 0.032 0.000 2.171 361 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 361 F C 2.842 178.669 175.800 0.045 0.000 1.090 361 F CA 0.702 58.729 58.000 0.045 0.000 1.293 361 F CB -1.814 37.208 39.000 0.036 0.000 1.013 361 F HN 0.154 nan 8.300 nan 0.000 0.486 362 T N 0.079 114.776 114.554 0.238 0.000 2.759 362 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 362 T C 1.954 176.734 174.700 0.132 0.000 1.042 362 T CA 1.285 63.480 62.100 0.158 0.000 1.140 362 T CB -0.291 68.658 68.868 0.135 0.000 0.864 362 T HN 0.263 nan 8.240 nan 0.000 0.455 363 N N 0.576 119.351 118.700 0.125 0.000 2.166 363 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 363 N C 2.080 177.656 175.510 0.111 0.000 1.019 363 N CA 0.880 53.992 53.050 0.105 0.000 0.856 363 N CB -0.055 38.486 38.487 0.090 0.000 0.993 363 N HN 0.465 nan 8.380 nan 0.000 0.426 364 Q N 0.712 120.595 119.800 0.138 0.000 2.020 364 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 364 Q C 2.301 178.344 176.000 0.071 0.000 0.974 364 Q CA 0.829 56.696 55.803 0.108 0.000 0.829 364 Q CB -0.352 28.466 28.738 0.134 0.000 0.894 364 Q HN 0.183 nan 8.270 nan 0.000 0.433 365 V N 1.147 121.108 119.914 0.077 0.000 2.568 365 V HA -0.274 3.846 4.120 -0.001 0.000 0.253 365 V C 2.256 178.383 176.094 0.055 0.000 1.072 365 V CA 1.559 63.893 62.300 0.057 0.000 1.084 365 V CB -0.535 31.333 31.823 0.075 0.000 0.676 365 V HN 0.339 nan 8.190 nan 0.000 0.469 366 M N -0.590 119.054 119.600 0.074 0.000 2.236 366 M HA -0.010 4.470 4.480 -0.001 0.000 0.266 366 M C 2.381 178.710 176.300 0.049 0.000 1.070 366 M CA 1.641 56.985 55.300 0.072 0.000 1.137 366 M CB -0.407 32.249 32.600 0.094 0.000 1.378 366 M HN 0.374 nan 8.290 nan 0.000 0.426 367 A N -0.014 122.829 122.820 0.038 0.000 1.933 367 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 367 A C 2.094 179.654 177.584 -0.041 0.000 1.175 367 A CA 1.316 53.347 52.037 -0.009 0.000 0.628 367 A CB -0.493 18.510 19.000 0.006 0.000 0.814 367 A HN 0.411 nan 8.150 nan 0.000 0.444 368 Q N -0.109 119.686 119.800 -0.009 0.000 1.990 368 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 368 Q C 2.159 178.179 176.000 0.034 0.000 0.980 368 Q CA 1.495 57.292 55.803 -0.010 0.000 0.832 368 Q CB -0.549 28.176 28.738 -0.022 0.000 0.897 368 Q HN 0.766 nan 8.270 nan 0.000 0.427 369 I N 1.185 121.771 120.570 0.028 0.000 2.423 369 I HA -0.259 3.910 4.170 -0.001 0.000 0.254 369 I C 2.113 178.262 176.117 0.053 0.000 1.151 369 I CA 0.889 62.207 61.300 0.031 0.000 1.421 369 I CB -0.196 37.772 38.000 -0.053 0.000 1.079 369 I HN 0.154 nan 8.210 nan 0.000 0.431 370 E N 0.645 120.881 120.200 0.060 0.000 2.005 370 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 370 E C 2.212 178.816 176.600 0.006 0.000 0.987 370 E CA 1.028 57.499 56.400 0.118 0.000 0.814 370 E CB -0.464 29.218 29.700 -0.031 0.000 0.772 370 E HN 0.206 nan 8.360 nan 0.000 0.453 371 L N 0.516 121.635 121.223 -0.174 0.000 2.043 371 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 371 L C 2.211 179.138 176.870 0.094 0.000 1.075 371 L CA 1.511 56.285 54.840 -0.109 0.000 0.752 371 L CB -1.170 40.826 42.059 -0.106 0.000 0.891 371 L HN 0.356 nan 8.230 nan 0.000 0.432 372 W N 0.090 121.315 121.300 -0.126 0.000 2.418 372 W HA -0.229 4.428 4.660 -0.005 0.000 0.319 372 W C 2.279 178.706 176.519 -0.153 0.000 1.183 372 W CA 1.645 58.916 57.345 -0.123 0.000 1.327 372 W CB -0.056 29.330 29.460 -0.123 0.000 1.163 372 W HN 0.088 nan 8.180 nan 0.000 0.479 373 T N -0.156 114.254 114.554 -0.241 0.000 2.643 373 T HA -0.213 4.137 4.350 -0.001 0.000 0.264 373 T C -0.180 174.156 174.700 -0.606 0.000 1.045 373 T CA 1.430 63.183 62.100 -0.578 0.000 1.155 373 T CB -0.607 67.812 68.868 -0.748 0.000 0.863 373 T HN 0.125 nan 8.240 nan 0.000 0.420 374 H N 1.003 120.069 119.070 -0.007 0.000 2.556 374 H HA 0.265 4.821 4.556 -0.001 0.000 0.240 374 H C -1.768 173.636 175.328 0.127 0.000 1.543 374 H CA -2.086 53.988 56.048 0.043 0.000 1.287 374 H CB 0.689 30.505 29.762 0.089 0.000 1.529 374 H HN 0.252 nan 8.280 nan 0.000 0.553 375 P HA -0.151 nan 4.420 nan 0.000 0.214 375 P C 0.799 178.176 177.300 0.127 0.000 1.162 375 P CA 0.986 64.150 63.100 0.107 0.000 0.874 375 P CB 0.551 32.247 31.700 -0.007 0.000 0.784 376 D N -0.263 120.171 120.400 0.056 0.000 2.389 376 D HA -0.142 4.498 4.640 -0.001 0.000 0.221 376 D C 1.741 178.036 176.300 -0.008 0.000 0.974 376 D CA 0.809 54.824 54.000 0.024 0.000 0.923 376 D CB -0.140 40.659 40.800 -0.000 0.000 0.892 376 D HN 0.281 nan 8.370 nan 0.000 0.518 377 K N -0.166 120.231 120.400 -0.004 0.000 2.400 377 K HA -0.036 4.284 4.320 -0.001 0.000 0.194 377 K C -0.348 175.931 176.600 -0.535 0.000 1.033 377 K CA 0.245 56.390 56.287 -0.237 0.000 1.021 377 K CB 0.438 32.780 32.500 -0.264 0.000 0.808 377 K HN 0.122 nan 8.250 nan 0.000 0.505 378 Y N 1.196 121.403 120.300 -0.155 0.000 2.646 378 Y HA 0.308 4.856 4.550 -0.004 0.000 0.334 378 Y C -2.371 173.535 175.900 0.009 0.000 1.004 378 Y CA -2.812 55.112 58.100 -0.293 0.000 1.301 378 Y CB 1.138 39.516 38.460 -0.136 0.000 1.093 378 Y HN 0.034 nan 8.280 nan 0.000 0.530 379 P HA 0.006 nan 4.420 nan 0.000 0.272 379 P C -0.083 177.399 177.300 0.305 0.000 1.254 379 P CA -0.351 62.889 63.100 0.234 0.000 0.795 379 P CB 0.779 32.589 31.700 0.182 0.000 1.022 380 V N 0.484 120.495 119.914 0.163 0.000 2.617 380 V HA 0.389 4.508 4.120 -0.001 0.000 0.304 380 V C 0.964 177.102 176.094 0.073 0.000 1.040 380 V CA 1.773 64.139 62.300 0.111 0.000 1.149 380 V CB -0.735 31.131 31.823 0.072 0.000 0.914 380 V HN 1.024 nan 8.190 nan 0.000 0.487 381 G N 3.147 111.945 108.800 -0.003 0.000 2.348 381 G HA2 0.164 4.124 3.960 -0.001 0.000 0.606 381 G HA3 0.164 4.124 3.960 -0.001 0.000 0.606 381 G C -1.081 173.621 174.900 -0.331 0.000 1.466 381 G CA -0.346 44.671 45.100 -0.137 0.000 0.950 381 G HN 1.320 nan 8.290 nan 0.000 0.657 382 V N 1.198 120.909 119.914 -0.338 0.000 2.530 382 V HA 0.794 4.914 4.120 -0.001 0.000 0.282 382 V C 0.363 176.137 176.094 -0.532 0.000 1.048 382 V CA 0.114 62.182 62.300 -0.387 0.000 0.997 382 V CB 0.366 31.908 31.823 -0.469 0.000 0.987 382 V HN 0.946 nan 8.190 nan 0.000 0.477 383 H N 4.808 123.820 119.070 -0.098 0.000 2.824 383 H HA 0.720 5.274 4.556 -0.004 0.000 0.345 383 H C -1.077 174.146 175.328 -0.175 0.000 1.252 383 H CA -0.411 55.608 56.048 -0.050 0.000 1.246 383 H CB 1.548 31.470 29.762 0.267 0.000 1.908 383 H HN 0.638 nan 8.280 nan 0.000 0.601 384 F N -0.226 119.933 119.950 0.350 0.000 2.585 384 F HA 0.414 4.943 4.527 0.003 0.000 0.350 384 F C -0.615 175.333 175.800 0.247 0.000 1.074 384 F CA -0.906 57.236 58.000 0.237 0.000 1.032 384 F CB 0.773 39.886 39.000 0.188 0.000 1.330 384 F HN 0.147 nan 8.300 nan 0.000 0.495 385 L N 3.265 124.738 121.223 0.416 0.000 2.295 385 L HA 0.507 4.847 4.340 -0.001 0.000 0.285 385 L C -2.130 174.866 176.870 0.210 0.000 1.035 385 L CA -2.032 52.975 54.840 0.278 0.000 0.806 385 L CB 0.643 42.821 42.059 0.198 0.000 1.214 385 L HN 0.273 nan 8.230 nan 0.000 0.426 386 P HA -0.101 nan 4.420 nan 0.000 0.261 386 P C 0.297 177.646 177.300 0.082 0.000 1.165 386 P CA 0.188 63.350 63.100 0.103 0.000 0.759 386 P CB 0.523 32.264 31.700 0.068 0.000 0.772 387 K N 3.961 124.400 120.400 0.065 0.000 2.113 387 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 387 K C 1.873 178.503 176.600 0.050 0.000 1.047 387 K CA 1.434 57.759 56.287 0.062 0.000 0.928 387 K CB -0.095 32.447 32.500 0.072 0.000 0.716 387 K HN 0.224 nan 8.250 nan 0.000 0.446 388 K N 0.488 120.905 120.400 0.028 0.000 2.152 388 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 388 K C 2.049 178.672 176.600 0.039 0.000 1.048 388 K CA 1.350 57.646 56.287 0.015 0.000 0.933 388 K CB -0.116 32.379 32.500 -0.009 0.000 0.721 388 K HN 0.258 nan 8.250 nan 0.000 0.447 389 L N 0.177 121.430 121.223 0.050 0.000 2.072 389 L HA -0.194 4.146 4.340 -0.001 0.000 0.205 389 L C 1.835 178.733 176.870 0.047 0.000 1.079 389 L CA 1.314 56.191 54.840 0.061 0.000 0.752 389 L CB -0.299 41.809 42.059 0.081 0.000 0.906 389 L HN 0.152 nan 8.230 nan 0.000 0.436 390 D N -0.140 120.281 120.400 0.035 0.000 2.116 390 D HA -0.230 4.410 4.640 -0.001 0.000 0.193 390 D C 2.052 178.337 176.300 -0.026 0.000 0.998 390 D CA 1.356 55.350 54.000 -0.010 0.000 0.836 390 D CB 0.121 40.901 40.800 -0.033 0.000 0.951 390 D HN 0.297 nan 8.370 nan 0.000 0.449 391 E N -0.188 120.028 120.200 0.027 0.000 2.150 391 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 391 E C 2.023 178.658 176.600 0.059 0.000 0.985 391 E CA 0.758 57.201 56.400 0.072 0.000 0.814 391 E CB -0.031 29.783 29.700 0.189 0.000 0.752 391 E HN 0.274 nan 8.360 nan 0.000 0.466 392 A N 0.713 123.564 122.820 0.051 0.000 1.902 392 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 392 A C 2.454 180.052 177.584 0.023 0.000 1.181 392 A CA 1.072 53.136 52.037 0.044 0.000 0.623 392 A CB -0.586 18.444 19.000 0.051 0.000 0.818 392 A HN 0.125 nan 8.150 nan 0.000 0.443 393 V N -0.043 119.880 119.914 0.014 0.000 2.332 393 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 393 V C 2.989 179.109 176.094 0.044 0.000 1.055 393 V CA 1.942 64.253 62.300 0.020 0.000 1.038 393 V CB -1.359 30.454 31.823 -0.016 0.000 0.651 393 V HN 0.638 nan 8.190 nan 0.000 0.450 394 A N -0.455 122.342 122.820 -0.038 0.000 1.828 394 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 394 A C 2.279 179.891 177.584 0.046 0.000 1.203 394 A CA 1.713 53.718 52.037 -0.053 0.000 0.614 394 A CB -0.795 18.151 19.000 -0.090 0.000 0.844 394 A HN 0.465 nan 8.150 nan 0.000 0.445 395 E N -0.051 120.171 120.200 0.036 0.000 2.253 395 E HA -0.269 4.081 4.350 -0.001 0.000 0.202 395 E C 2.041 178.650 176.600 0.014 0.000 1.014 395 E CA 1.321 57.744 56.400 0.039 0.000 0.823 395 E CB -0.268 29.460 29.700 0.047 0.000 0.736 395 E HN 0.522 nan 8.360 nan 0.000 0.478 396 A N -0.539 122.263 122.820 -0.030 0.000 2.067 396 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 396 A C 1.410 178.852 177.584 -0.237 0.000 1.158 396 A CA 1.428 53.374 52.037 -0.151 0.000 0.661 396 A CB -0.411 18.447 19.000 -0.237 0.000 0.801 396 A HN 0.304 nan 8.150 nan 0.000 0.452 397 H N -2.107 116.970 119.070 0.012 0.000 2.654 397 H HA 0.229 4.785 4.556 -0.001 0.000 0.264 397 H C 1.516 176.945 175.328 0.169 0.000 0.954 397 H CA -0.054 56.055 56.048 0.101 0.000 1.199 397 H CB 0.263 30.022 29.762 -0.006 0.000 1.446 397 H HN 0.276 nan 8.280 nan 0.000 0.516 398 L N 0.522 121.858 121.223 0.189 0.000 2.013 398 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 398 L C 2.556 179.485 176.870 0.098 0.000 1.073 398 L CA 2.055 56.977 54.840 0.136 0.000 0.753 398 L CB -1.169 40.938 42.059 0.080 0.000 0.890 398 L HN 0.440 nan 8.230 nan 0.000 0.432 399 G N -1.009 107.833 108.800 0.071 0.000 2.446 399 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.217 399 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.217 399 G C 1.726 176.653 174.900 0.046 0.000 1.168 399 G CA 1.080 46.206 45.100 0.044 0.000 0.771 399 G HN 0.352 nan 8.290 nan 0.000 0.551 400 K N 0.412 120.860 120.400 0.080 0.000 2.113 400 K HA 0.021 4.341 4.320 -0.001 0.000 0.208 400 K C 2.236 178.834 176.600 -0.004 0.000 1.047 400 K CA 1.014 57.337 56.287 0.061 0.000 0.928 400 K CB -0.441 32.152 32.500 0.154 0.000 0.716 400 K HN 0.351 nan 8.250 nan 0.000 0.446 401 L N -0.074 121.157 121.223 0.014 0.000 2.554 401 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 401 L C 0.198 177.055 176.870 -0.021 0.000 1.137 401 L CA 0.524 55.338 54.840 -0.043 0.000 0.863 401 L CB -0.619 41.438 42.059 -0.004 0.000 0.985 401 L HN 0.397 nan 8.230 nan 0.000 0.451 402 N N -1.186 117.515 118.700 0.001 0.000 2.776 402 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 402 N C -0.244 175.268 175.510 0.003 0.000 1.112 402 N CA 0.117 53.167 53.050 -0.001 0.000 0.733 402 N CB -0.855 37.624 38.487 -0.014 0.000 1.097 402 N HN -0.013 nan 8.380 nan 0.000 0.558 403 V N 1.139 121.063 119.914 0.016 0.000 2.508 403 V HA 0.045 4.164 4.120 -0.001 0.000 0.281 403 V C 0.750 176.852 176.094 0.013 0.000 1.041 403 V CA 0.300 62.610 62.300 0.018 0.000 1.016 403 V CB 1.242 33.087 31.823 0.037 0.000 0.984 403 V HN 0.051 nan 8.190 nan 0.000 0.478 404 K N 5.649 126.052 120.400 0.005 0.000 2.244 404 K HA 0.296 4.616 4.320 -0.001 0.000 0.263 404 K C -0.425 176.173 176.600 -0.004 0.000 1.103 404 K CA -0.687 55.600 56.287 0.001 0.000 0.966 404 K CB 0.862 33.360 32.500 -0.002 0.000 1.429 404 K HN 0.399 nan 8.250 nan 0.000 0.434 405 L N 2.010 123.230 121.223 -0.006 0.000 2.483 405 L HA 0.016 4.356 4.340 -0.001 0.000 0.276 405 L C 0.098 176.953 176.870 -0.025 0.000 1.213 405 L CA 1.019 55.845 54.840 -0.023 0.000 0.843 405 L CB 0.718 42.760 42.059 -0.028 0.000 1.107 405 L HN 0.460 nan 8.230 nan 0.000 0.487 406 T N 4.662 119.191 114.554 -0.042 0.000 2.875 406 T HA 0.294 4.644 4.350 -0.001 0.000 0.284 406 T C -0.285 174.396 174.700 -0.032 0.000 0.995 406 T CA -0.627 61.454 62.100 -0.031 0.000 1.060 406 T CB 0.919 69.767 68.868 -0.034 0.000 0.967 406 T HN 0.449 nan 8.240 nan 0.000 0.476 407 K N 3.105 123.502 120.400 -0.005 0.000 2.235 407 K HA 0.367 4.687 4.320 -0.001 0.000 0.266 407 K C -0.528 176.090 176.600 0.029 0.000 0.980 407 K CA -0.818 55.481 56.287 0.020 0.000 0.849 407 K CB 0.849 33.368 32.500 0.031 0.000 1.098 407 K HN 0.307 nan 8.250 nan 0.000 0.445 408 L N 3.385 124.641 121.223 0.055 0.000 2.506 408 L HA 0.029 4.369 4.340 -0.001 0.000 0.281 408 L C 0.280 177.182 176.870 0.052 0.000 1.228 408 L CA 0.901 55.778 54.840 0.061 0.000 0.850 408 L CB 0.781 42.906 42.059 0.111 0.000 1.110 408 L HN 0.779 nan 8.230 nan 0.000 0.496 409 T N 0.025 114.603 114.554 0.039 0.000 2.918 409 T HA 0.227 4.576 4.350 -0.001 0.000 0.283 409 T C 0.862 175.587 174.700 0.042 0.000 1.001 409 T CA -0.783 61.336 62.100 0.032 0.000 1.041 409 T CB 1.099 69.978 68.868 0.018 0.000 1.028 409 T HN 0.513 nan 8.240 nan 0.000 0.511 410 E N 0.255 120.477 120.200 0.037 0.000 2.333 410 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 410 E C 1.701 178.329 176.600 0.046 0.000 1.007 410 E CA 0.833 57.256 56.400 0.039 0.000 0.845 410 E CB -0.019 29.699 29.700 0.029 0.000 0.766 410 E HN 0.709 nan 8.360 nan 0.000 0.507 411 K N 0.111 120.537 120.400 0.044 0.000 2.076 411 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 411 K C 1.941 178.592 176.600 0.086 0.000 1.051 411 K CA 0.717 57.036 56.287 0.054 0.000 0.949 411 K CB 0.185 32.704 32.500 0.031 0.000 0.726 411 K HN 0.102 nan 8.250 nan 0.000 0.443 412 Q N -0.318 119.522 119.800 0.067 0.000 2.137 412 Q HA 0.003 4.343 4.340 -0.001 0.000 0.198 412 Q C 2.037 178.121 176.000 0.139 0.000 0.960 412 Q CA 0.970 56.826 55.803 0.089 0.000 0.847 412 Q CB 0.036 28.795 28.738 0.035 0.000 0.915 412 Q HN 0.297 nan 8.270 nan 0.000 0.448 413 A N 1.217 124.099 122.820 0.103 0.000 1.902 413 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 413 A C 2.093 179.727 177.584 0.084 0.000 1.181 413 A CA 1.243 53.336 52.037 0.094 0.000 0.623 413 A CB -0.301 18.741 19.000 0.070 0.000 0.818 413 A HN 0.244 nan 8.150 nan 0.000 0.443 414 Q N -1.695 118.156 119.800 0.085 0.000 2.020 414 Q HA -0.172 4.168 4.340 -0.001 0.000 0.198 414 Q C 2.045 178.090 176.000 0.076 0.000 0.974 414 Q CA 1.708 57.549 55.803 0.063 0.000 0.829 414 Q CB -0.640 28.134 28.738 0.060 0.000 0.894 414 Q HN 0.812 nan 8.270 nan 0.000 0.433 415 Y N 1.851 122.158 120.300 0.011 0.000 2.014 415 Y HA -0.301 4.248 4.550 -0.001 0.000 0.272 415 Y C 2.269 178.176 175.900 0.012 0.000 1.164 415 Y CA 1.838 59.945 58.100 0.011 0.000 1.114 415 Y CB -0.547 37.920 38.460 0.012 0.000 0.961 415 Y HN 0.006 nan 8.280 nan 0.000 0.489 416 L N -0.558 120.819 121.223 0.258 0.000 2.043 416 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 416 L C 1.929 178.812 176.870 0.021 0.000 1.075 416 L CA 1.539 56.468 54.840 0.148 0.000 0.752 416 L CB -1.101 41.054 42.059 0.160 0.000 0.891 416 L HN 0.717 nan 8.230 nan 0.000 0.432 417 G N -0.015 108.796 108.800 0.019 0.000 2.130 417 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 417 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 417 G C 0.109 175.002 174.900 -0.011 0.000 0.999 417 G CA 0.340 45.432 45.100 -0.014 0.000 0.686 417 G HN 0.348 nan 8.290 nan 0.000 0.515 418 M N -1.223 118.381 119.600 0.007 0.000 2.591 418 M HA 0.778 5.258 4.480 -0.001 0.000 0.306 418 M C -3.050 173.234 176.300 -0.027 0.000 1.190 418 M CA -2.427 52.858 55.300 -0.025 0.000 0.889 418 M CB 1.895 34.484 32.600 -0.019 0.000 1.728 418 M HN -0.113 nan 8.290 nan 0.000 0.458 419 P HA 0.236 nan 4.420 nan 0.000 0.268 419 P C 0.794 178.058 177.300 -0.060 0.000 1.204 419 P CA -0.154 62.898 63.100 -0.079 0.000 0.768 419 P CB 0.485 32.112 31.700 -0.121 0.000 0.842 420 I N 1.353 121.935 120.570 0.021 0.000 2.479 420 I HA -0.306 3.864 4.170 -0.001 0.000 0.258 420 I C 1.190 177.397 176.117 0.150 0.000 1.165 420 I CA 1.568 62.934 61.300 0.109 0.000 1.422 420 I CB -0.333 37.717 38.000 0.083 0.000 1.087 420 I HN 0.448 nan 8.210 nan 0.000 0.441 421 N N 0.015 118.702 118.700 -0.021 0.000 2.503 421 N HA 0.072 4.812 4.740 -0.001 0.000 0.210 421 N C 1.182 176.439 175.510 -0.422 0.000 1.077 421 N CA 0.414 53.421 53.050 -0.072 0.000 0.855 421 N CB -0.298 38.181 38.487 -0.014 0.000 1.323 421 N HN 0.195 nan 8.380 nan 0.000 0.452 422 G N 2.749 111.325 108.800 -0.374 0.000 2.825 422 G HA2 0.074 4.034 3.960 -0.001 0.000 0.241 422 G HA3 0.074 4.034 3.960 -0.001 0.000 0.241 422 G C -2.460 172.019 174.900 -0.701 0.000 1.239 422 G CA -0.339 44.524 45.100 -0.395 0.000 0.859 422 G HN 0.010 nan 8.290 nan 0.000 0.598 423 P HA -0.005 nan 4.420 nan 0.000 0.260 423 P C -0.058 177.004 177.300 -0.397 0.000 1.172 423 P CA 0.457 63.356 63.100 -0.336 0.000 0.760 423 P CB 0.091 31.711 31.700 -0.134 0.000 0.773 424 F N 1.754 121.686 119.950 -0.030 0.000 2.765 424 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 424 F C 1.156 176.833 175.800 -0.205 0.000 1.111 424 F CA 0.587 58.538 58.000 -0.081 0.000 1.359 424 F CB 0.107 39.076 39.000 -0.053 0.000 1.097 424 F HN 0.019 nan 8.300 nan 0.000 0.577 425 K N 1.196 121.547 120.400 -0.081 0.000 2.482 425 K HA 0.375 4.694 4.320 -0.001 0.000 0.251 425 K C -2.700 173.758 176.600 -0.237 0.000 0.936 425 K CA -2.192 53.868 56.287 -0.379 0.000 0.791 425 K CB 1.766 33.773 32.500 -0.822 0.000 1.213 425 K HN -0.244 nan 8.250 nan 0.000 0.428 426 P HA 0.048 nan 4.420 nan 0.000 0.272 426 P C 0.111 177.240 177.300 -0.286 0.000 1.248 426 P CA -0.084 62.830 63.100 -0.310 0.000 0.799 426 P CB 0.804 32.178 31.700 -0.544 0.000 0.997 427 D N -0.596 119.673 120.400 -0.217 0.000 2.097 427 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 427 D C 1.795 178.046 176.300 -0.082 0.000 0.984 427 D CA 1.472 55.424 54.000 -0.080 0.000 0.826 427 D CB -0.856 39.939 40.800 -0.009 0.000 0.973 427 D HN 0.627 nan 8.370 nan 0.000 0.460 428 H N -0.646 118.455 119.070 0.051 0.000 2.518 428 H HA -0.153 4.402 4.556 -0.001 0.000 0.292 428 H C 0.424 175.773 175.328 0.034 0.000 1.068 428 H CA 0.133 56.199 56.048 0.030 0.000 1.275 428 H CB -1.116 28.657 29.762 0.019 0.000 1.375 428 H HN 0.155 nan 8.280 nan 0.000 0.563 429 Y N 3.254 123.368 120.300 -0.311 0.000 2.805 429 Y HA -0.066 4.484 4.550 -0.001 0.000 0.331 429 Y C 1.048 176.861 175.900 -0.146 0.000 1.241 429 Y CA 0.162 58.107 58.100 -0.258 0.000 1.546 429 Y CB 0.396 38.564 38.460 -0.487 0.000 1.248 429 Y HN 0.068 nan 8.280 nan 0.000 0.559 430 R N 4.787 124.930 120.500 -0.594 0.000 2.391 430 R HA 0.059 4.399 4.340 -0.001 0.000 0.249 430 R C -0.473 175.661 176.300 -0.277 0.000 0.957 430 R CA -0.239 55.674 56.100 -0.312 0.000 1.093 430 R CB -0.336 29.837 30.300 -0.213 0.000 1.156 430 R HN 0.767 nan 8.270 nan 0.000 0.526 431 Y N 0.000 119.938 120.300 -0.603 0.000 2.660 431 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 431 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 431 Y CB 0.000 38.581 38.460 0.202 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758