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_E 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 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 2 D CB 0.000 40.734 40.800 -0.109 0.000 0.688 3 K N 0.429 120.824 120.400 -0.008 0.000 2.894 3 K HA 0.539 4.858 4.320 -0.000 0.000 0.325 3 K C -0.344 176.323 176.600 0.111 0.000 0.984 3 K CA -0.502 55.819 56.287 0.056 0.000 1.266 3 K CB -0.599 31.960 32.500 0.099 0.000 1.423 3 K HN 0.316 nan 8.250 nan 0.000 0.614 4 L N 0.832 122.154 121.223 0.164 0.000 2.640 4 L HA -0.023 4.317 4.340 -0.000 0.000 0.300 4 L C -1.653 175.356 176.870 0.230 0.000 1.259 4 L CA -0.401 54.533 54.840 0.157 0.000 0.879 4 L CB -1.163 40.999 42.059 0.171 0.000 1.125 4 L HN 0.457 nan 8.230 nan 0.000 0.507 5 P HA -0.155 nan 4.420 nan 0.000 0.216 5 P C -0.272 177.090 177.300 0.103 0.000 1.153 5 P CA 2.137 65.315 63.100 0.129 0.000 0.858 5 P CB -0.185 31.580 31.700 0.108 0.000 0.789 6 Y N -2.718 117.560 120.300 -0.035 0.000 2.925 6 Y HA 0.658 5.208 4.550 -0.000 0.000 0.349 6 Y C -1.690 174.212 175.900 0.003 0.000 1.342 6 Y CA -1.996 55.801 58.100 -0.505 0.000 1.093 6 Y CB 0.382 38.576 38.460 -0.443 0.000 1.571 6 Y HN -0.163 nan 8.280 nan 0.000 0.438 7 K N 0.573 121.114 120.400 0.234 0.000 2.580 7 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 7 K C -1.887 174.973 176.600 0.434 0.000 0.936 7 K CA -0.194 56.287 56.287 0.324 0.000 0.852 7 K CB 1.996 34.749 32.500 0.422 0.000 1.329 7 K HN 1.443 nan 8.250 nan 0.000 0.430 8 V N -1.432 118.690 119.914 0.347 0.000 3.181 8 V HA 0.868 4.988 4.120 -0.000 0.000 0.307 8 V C 0.921 177.132 176.094 0.195 0.000 1.310 8 V CA -0.375 62.124 62.300 0.333 0.000 1.067 8 V CB 1.232 33.207 31.823 0.253 0.000 1.081 8 V HN 0.878 nan 8.190 nan 0.000 0.453 9 A N 0.160 123.120 122.820 0.233 0.000 1.841 9 A HA 0.155 4.474 4.320 -0.000 0.000 0.214 9 A C 0.848 178.486 177.584 0.090 0.000 1.195 9 A CA 2.385 54.498 52.037 0.127 0.000 0.611 9 A CB -0.596 18.532 19.000 0.214 0.000 0.835 9 A HN 1.236 nan 8.150 nan 0.000 0.443 10 D N -2.754 117.721 120.400 0.125 0.000 2.890 10 D HA 0.345 4.984 4.640 -0.000 0.000 0.233 10 D C -0.101 176.267 176.300 0.114 0.000 1.306 10 D CA -0.601 53.464 54.000 0.108 0.000 0.929 10 D CB 0.918 41.780 40.800 0.104 0.000 1.512 10 D HN -0.031 nan 8.370 nan 0.000 0.568 11 I N 3.135 123.769 120.570 0.106 0.000 3.001 11 I HA 0.194 4.364 4.170 -0.000 0.000 0.268 11 I C 1.943 178.102 176.117 0.069 0.000 1.267 11 I CA 1.071 62.416 61.300 0.074 0.000 1.472 11 I CB -0.001 38.052 38.000 0.089 0.000 1.089 11 I HN 0.616 nan 8.210 nan 0.000 0.468 12 G N 0.250 109.103 108.800 0.087 0.000 2.471 12 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 12 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 12 G C 1.251 176.228 174.900 0.128 0.000 1.125 12 G CA 0.251 45.405 45.100 0.090 0.000 0.775 12 G HN 0.316 nan 8.290 nan 0.000 0.548 13 L N 1.189 122.509 121.223 0.163 0.000 2.610 13 L HA 0.286 4.626 4.340 -0.000 0.000 0.232 13 L C 2.788 179.774 176.870 0.193 0.000 1.149 13 L CA 0.216 55.211 54.840 0.258 0.000 0.872 13 L CB -1.088 41.147 42.059 0.293 0.000 0.992 13 L HN 0.258 nan 8.230 nan 0.000 0.447 14 A N 0.446 123.328 122.820 0.102 0.000 1.865 14 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 14 A C 2.597 180.220 177.584 0.065 0.000 1.191 14 A CA 1.872 53.932 52.037 0.038 0.000 0.623 14 A CB -0.655 18.348 19.000 0.005 0.000 0.826 14 A HN 0.384 nan 8.150 nan 0.000 0.444 15 A N -1.543 121.341 122.820 0.106 0.000 1.892 15 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 15 A C 2.026 179.729 177.584 0.198 0.000 1.188 15 A CA 1.986 54.095 52.037 0.120 0.000 0.631 15 A CB -0.987 18.080 19.000 0.112 0.000 0.822 15 A HN 0.927 nan 8.150 nan 0.000 0.447 16 W N 0.711 122.038 121.300 0.045 0.000 2.409 16 W HA 0.035 4.695 4.660 -0.000 0.000 0.299 16 W C 2.196 178.752 176.519 0.061 0.000 1.203 16 W CA 1.272 58.664 57.345 0.079 0.000 1.298 16 W CB -0.912 28.627 29.460 0.130 0.000 1.127 16 W HN 0.233 nan 8.180 nan 0.000 0.528 17 G N 0.332 109.097 108.800 -0.059 0.000 2.470 17 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.220 17 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.220 17 G C 1.546 176.281 174.900 -0.275 0.000 1.121 17 G CA 1.065 45.895 45.100 -0.450 0.000 0.766 17 G HN 0.181 nan 8.290 nan 0.000 0.553 18 R N 0.633 121.074 120.500 -0.097 0.000 2.153 18 R HA 0.174 4.514 4.340 -0.000 0.000 0.218 18 R C 2.253 178.536 176.300 -0.029 0.000 1.072 18 R CA 1.053 57.115 56.100 -0.063 0.000 0.990 18 R CB -0.407 29.881 30.300 -0.019 0.000 0.889 18 R HN 0.299 nan 8.270 nan 0.000 0.452 19 K N -0.534 119.885 120.400 0.032 0.000 2.031 19 K HA 0.052 4.371 4.320 -0.000 0.000 0.205 19 K C 1.938 178.560 176.600 0.036 0.000 1.049 19 K CA 1.361 57.699 56.287 0.085 0.000 0.939 19 K CB -0.183 32.453 32.500 0.228 0.000 0.717 19 K HN 0.204 nan 8.250 nan 0.000 0.438 20 A N 0.757 123.550 122.820 -0.045 0.000 1.972 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 20 A C 1.999 179.522 177.584 -0.103 0.000 1.169 20 A CA 1.308 53.285 52.037 -0.099 0.000 0.635 20 A CB -0.425 18.384 19.000 -0.318 0.000 0.810 20 A HN 0.136 nan 8.150 nan 0.000 0.446 21 L N -0.138 121.004 121.223 -0.134 0.000 2.072 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 21 L C 1.926 178.767 176.870 -0.047 0.000 1.079 21 L CA 1.821 56.599 54.840 -0.104 0.000 0.752 21 L CB -0.443 41.540 42.059 -0.126 0.000 0.906 21 L HN 0.310 nan 8.230 nan 0.000 0.436 22 D N -0.402 119.980 120.400 -0.029 0.000 2.097 22 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 22 D C 2.371 178.677 176.300 0.010 0.000 0.989 22 D CA 1.408 55.405 54.000 -0.005 0.000 0.827 22 D CB -0.115 40.689 40.800 0.006 0.000 0.966 22 D HN 0.291 nan 8.370 nan 0.000 0.456 23 I N 1.150 121.732 120.570 0.020 0.000 2.286 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 23 I C 2.388 178.526 176.117 0.035 0.000 1.115 23 I CA 0.987 62.308 61.300 0.035 0.000 1.392 23 I CB -0.114 37.918 38.000 0.053 0.000 1.065 23 I HN -0.074 nan 8.210 nan 0.000 0.418 24 A N -0.026 122.807 122.820 0.021 0.000 2.014 24 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 24 A C 2.168 179.771 177.584 0.033 0.000 1.163 24 A CA 1.183 53.236 52.037 0.028 0.000 0.652 24 A CB -0.413 18.590 19.000 0.004 0.000 0.808 24 A HN 0.408 nan 8.150 nan 0.000 0.449 25 E N -0.379 119.831 120.200 0.017 0.000 2.150 25 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 25 E C 1.611 178.227 176.600 0.027 0.000 0.985 25 E CA 0.813 57.222 56.400 0.016 0.000 0.814 25 E CB -0.181 29.518 29.700 -0.001 0.000 0.752 25 E HN 0.717 nan 8.360 nan 0.000 0.466 26 N N 0.340 119.060 118.700 0.034 0.000 2.494 26 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 26 N C 1.119 176.672 175.510 0.071 0.000 1.076 26 N CA 0.277 53.351 53.050 0.040 0.000 0.908 26 N CB 0.369 38.877 38.487 0.034 0.000 0.967 26 N HN 0.016 nan 8.380 nan 0.000 0.449 27 E N 0.002 120.257 120.200 0.091 0.000 2.481 27 E HA 0.150 4.499 4.350 -0.000 0.000 0.198 27 E C -0.337 176.382 176.600 0.199 0.000 1.027 27 E CA 0.160 56.657 56.400 0.161 0.000 0.900 27 E CB 0.552 30.338 29.700 0.144 0.000 0.993 27 E HN 0.402 nan 8.360 nan 0.000 0.482 28 M N 0.699 120.365 119.600 0.109 0.000 2.236 28 M HA 0.252 4.732 4.480 -0.000 0.000 0.228 28 M C -2.140 174.162 176.300 0.004 0.000 0.906 28 M CA -1.651 53.691 55.300 0.069 0.000 0.761 28 M CB 1.644 34.281 32.600 0.062 0.000 1.439 28 M HN -0.280 nan 8.290 nan 0.000 0.394 29 P HA -0.128 nan 4.420 nan 0.000 0.218 29 P C 1.464 178.547 177.300 -0.362 0.000 1.146 29 P CA 1.343 64.302 63.100 -0.235 0.000 0.813 29 P CB 0.219 31.745 31.700 -0.291 0.000 0.778 30 G N -0.162 108.375 108.800 -0.439 0.000 2.424 30 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 30 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 30 G C 1.440 176.339 174.900 -0.002 0.000 1.202 30 G CA 0.475 45.475 45.100 -0.166 0.000 0.793 30 G HN 0.195 nan 8.290 nan 0.000 0.534 31 L N 0.004 121.258 121.223 0.051 0.000 1.956 31 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 31 L C 3.071 179.960 176.870 0.031 0.000 1.073 31 L CA 1.227 56.103 54.840 0.060 0.000 0.762 31 L CB -0.561 41.541 42.059 0.072 0.000 0.889 31 L HN 0.106 nan 8.230 nan 0.000 0.433 32 M N -0.632 118.972 119.600 0.006 0.000 2.143 32 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 32 M C 2.360 178.654 176.300 -0.009 0.000 1.071 32 M CA 1.624 56.921 55.300 -0.005 0.000 1.088 32 M CB -1.363 31.227 32.600 -0.017 0.000 1.360 32 M HN 0.121 nan 8.290 nan 0.000 0.404 33 R N 0.069 120.554 120.500 -0.026 0.000 2.083 33 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 33 R C 2.036 178.346 176.300 0.018 0.000 1.137 33 R CA 1.375 57.458 56.100 -0.028 0.000 0.951 33 R CB -0.673 29.595 30.300 -0.053 0.000 0.851 33 R HN 0.323 nan 8.270 nan 0.000 0.434 34 M N -0.037 119.617 119.600 0.089 0.000 2.213 34 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 34 M C 2.066 178.491 176.300 0.209 0.000 1.062 34 M CA 1.413 56.857 55.300 0.239 0.000 1.105 34 M CB -0.763 31.959 32.600 0.204 0.000 1.385 34 M HN 0.103 nan 8.290 nan 0.000 0.417 35 R N 0.304 120.858 120.500 0.089 0.000 2.066 35 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 35 R C 2.148 178.461 176.300 0.020 0.000 1.131 35 R CA 1.516 57.650 56.100 0.056 0.000 0.955 35 R CB -0.191 30.122 30.300 0.021 0.000 0.851 35 R HN 0.513 nan 8.270 nan 0.000 0.432 36 E N 0.732 120.922 120.200 -0.017 0.000 2.058 36 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 36 E C 2.055 178.591 176.600 -0.106 0.000 0.997 36 E CA 1.845 58.215 56.400 -0.051 0.000 0.801 36 E CB -0.161 29.505 29.700 -0.055 0.000 0.746 36 E HN 0.443 nan 8.360 nan 0.000 0.450 37 M N -1.233 118.243 119.600 -0.207 0.000 2.447 37 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 37 M C 0.797 176.773 176.300 -0.540 0.000 1.095 37 M CA 1.376 56.420 55.300 -0.427 0.000 1.125 37 M CB 0.044 32.253 32.600 -0.651 0.000 1.389 37 M HN -0.002 nan 8.290 nan 0.000 0.459 38 Y N 0.069 120.371 120.300 0.003 0.000 2.481 38 Y HA 0.397 4.946 4.550 -0.000 0.000 0.247 38 Y C 2.404 178.304 175.900 0.000 0.000 1.151 38 Y CA -0.294 57.809 58.100 0.005 0.000 1.238 38 Y CB -0.004 38.460 38.460 0.007 0.000 1.179 38 Y HN 0.192 nan 8.280 nan 0.000 0.524 39 S N 0.581 116.336 115.700 0.091 0.000 2.353 39 S HA -0.248 4.221 4.470 -0.000 0.000 0.222 39 S C 2.360 176.988 174.600 0.047 0.000 1.035 39 S CA 1.705 59.938 58.200 0.056 0.000 1.025 39 S CB -0.374 62.839 63.200 0.021 0.000 0.902 39 S HN 0.552 nan 8.310 nan 0.000 0.440 40 A N 0.889 123.728 122.820 0.032 0.000 1.897 40 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 40 A C 2.302 179.916 177.584 0.049 0.000 1.181 40 A CA 1.754 53.808 52.037 0.028 0.000 0.620 40 A CB -0.890 18.116 19.000 0.010 0.000 0.821 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 S N 0.187 115.931 115.700 0.074 0.000 2.351 41 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 41 S C 0.489 175.154 174.600 0.108 0.000 1.035 41 S CA 1.290 59.557 58.200 0.111 0.000 1.031 41 S CB -0.331 62.992 63.200 0.204 0.000 0.928 41 S HN 0.586 nan 8.310 nan 0.000 0.433 42 K N 0.025 120.498 120.400 0.122 0.000 3.353 42 K HA -0.095 4.225 4.320 -0.000 0.000 0.272 42 K C -2.568 174.077 176.600 0.076 0.000 1.071 42 K CA 0.698 57.032 56.287 0.079 0.000 0.789 42 K CB -1.832 30.701 32.500 0.054 0.000 1.325 42 K HN 0.408 nan 8.250 nan 0.000 0.464 43 P HA -0.090 nan 4.420 nan 0.000 0.239 43 P C 0.781 178.155 177.300 0.123 0.000 1.184 43 P CA 0.773 63.908 63.100 0.059 0.000 0.760 43 P CB 0.213 31.873 31.700 -0.065 0.000 0.884 44 L N -0.982 120.247 121.223 0.011 0.000 2.808 44 L HA 0.207 4.547 4.340 -0.000 0.000 0.246 44 L C 1.025 177.764 176.870 -0.217 0.000 1.153 44 L CA -0.570 54.163 54.840 -0.178 0.000 0.956 44 L CB -0.170 41.745 42.059 -0.240 0.000 1.270 44 L HN -0.102 nan 8.230 nan 0.000 0.528 45 K N 0.799 121.196 120.400 -0.006 0.000 2.448 45 K HA 0.333 4.653 4.320 -0.000 0.000 0.278 45 K C 1.135 177.783 176.600 0.081 0.000 1.009 45 K CA 1.004 57.297 56.287 0.010 0.000 0.995 45 K CB 0.729 33.263 32.500 0.056 0.000 0.917 45 K HN 0.123 nan 8.250 nan 0.000 0.481 46 G N 1.537 110.336 108.800 -0.002 0.000 2.299 46 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 46 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 46 G C 0.284 175.087 174.900 -0.162 0.000 1.027 46 G CA -0.015 45.129 45.100 0.072 0.000 0.619 46 G HN 1.108 nan 8.290 nan 0.000 0.513 47 A N 0.506 122.927 122.820 -0.666 0.000 2.388 47 A HA 0.714 5.034 4.320 -0.000 0.000 0.257 47 A C 0.664 177.782 177.584 -0.778 0.000 1.095 47 A CA 0.213 51.443 52.037 -1.345 0.000 0.791 47 A CB 0.243 18.027 19.000 -2.026 0.000 1.029 47 A HN 0.520 nan 8.150 nan 0.000 0.489 48 R N 2.680 122.680 120.500 -0.833 0.000 2.477 48 R HA 0.315 4.655 4.340 -0.000 0.000 0.285 48 R C -1.158 174.582 176.300 -0.933 0.000 1.415 48 R CA -0.170 55.253 56.100 -1.128 0.000 1.446 48 R CB 0.678 29.865 30.300 -1.856 0.000 1.110 48 R HN 0.703 nan 8.270 nan 0.000 0.590 49 I N 1.788 122.126 120.570 -0.386 0.000 2.556 49 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 49 I C 0.544 176.789 176.117 0.214 0.000 1.114 49 I CA 0.083 61.315 61.300 -0.114 0.000 1.418 49 I CB 1.105 39.075 38.000 -0.051 0.000 1.394 49 I HN 0.471 nan 8.210 nan 0.000 0.552 50 A N 5.638 128.523 122.820 0.109 0.000 2.360 50 A HA 0.696 5.016 4.320 -0.000 0.000 0.309 50 A C 0.074 177.485 177.584 -0.289 0.000 1.311 50 A CA -0.435 51.634 52.037 0.052 0.000 0.805 50 A CB 0.597 19.647 19.000 0.083 0.000 1.144 50 A HN 0.828 nan 8.150 nan 0.000 0.486 51 G N -0.376 108.029 108.800 -0.659 0.000 2.410 51 G HA2 0.468 4.428 3.960 -0.000 0.000 0.330 51 G HA3 0.468 4.428 3.960 -0.000 0.000 0.330 51 G C -0.456 173.596 174.900 -1.412 0.000 1.142 51 G CA -0.384 43.896 45.100 -1.367 0.000 0.902 51 G HN 1.000 nan 8.290 nan 0.000 0.491 52 C N 3.325 122.061 119.300 -0.940 0.000 3.169 52 C HA 0.691 5.151 4.460 -0.000 0.000 0.232 52 C C -0.363 174.401 174.990 -0.376 0.000 1.316 52 C CA -0.665 57.999 59.018 -0.590 0.000 1.545 52 C CB -2.135 25.396 27.740 -0.348 0.000 1.785 52 C HN 0.597 nan 8.230 nan 0.000 0.454 53 L N 3.516 124.573 121.223 -0.277 0.000 2.354 53 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 53 L C -0.014 177.023 176.870 0.278 0.000 1.008 53 L CA -0.374 54.533 54.840 0.111 0.000 0.819 53 L CB 1.374 43.699 42.059 0.443 0.000 1.339 53 L HN 0.477 nan 8.230 nan 0.000 0.420 54 H N 3.954 123.180 119.070 0.259 0.000 3.192 54 H HA -0.043 4.513 4.556 -0.000 0.000 0.295 54 H C -0.001 175.465 175.328 0.230 0.000 0.943 54 H CA 0.071 56.239 56.048 0.200 0.000 1.416 54 H CB 0.415 30.259 29.762 0.136 0.000 1.434 54 H HN 0.349 nan 8.280 nan 0.000 0.565 55 M N 4.472 124.251 119.600 0.298 0.000 2.538 55 M HA 0.025 4.505 4.480 -0.000 0.000 0.327 55 M C -0.054 176.326 176.300 0.133 0.000 1.545 55 M CA -0.054 55.362 55.300 0.195 0.000 1.380 55 M CB -1.104 31.610 32.600 0.190 0.000 1.657 55 M HN 0.726 nan 8.290 nan 0.000 0.459 56 T N 0.213 114.820 114.554 0.089 0.000 2.864 56 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 56 T C 0.937 175.625 174.700 -0.019 0.000 1.082 56 T CA -0.993 61.147 62.100 0.067 0.000 1.009 56 T CB 1.040 69.974 68.868 0.110 0.000 1.234 56 T HN 0.140 nan 8.240 nan 0.000 0.526 57 V N 0.837 120.722 119.914 -0.049 0.000 2.490 57 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 57 V C 2.497 178.565 176.094 -0.044 0.000 1.061 57 V CA 1.974 64.195 62.300 -0.132 0.000 1.064 57 V CB -1.049 30.672 31.823 -0.171 0.000 0.670 57 V HN 0.855 nan 8.190 nan 0.000 0.461 58 E N 0.009 120.240 120.200 0.052 0.000 2.072 58 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 58 E C 2.312 179.087 176.600 0.291 0.000 0.982 58 E CA 1.630 58.124 56.400 0.156 0.000 0.803 58 E CB -0.666 29.122 29.700 0.148 0.000 0.755 58 E HN 0.515 nan 8.360 nan 0.000 0.453 59 T N 0.642 115.344 114.554 0.247 0.000 2.833 59 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 59 T C 1.913 176.396 174.700 -0.362 0.000 1.054 59 T CA 1.096 63.139 62.100 -0.096 0.000 1.135 59 T CB -0.321 68.490 68.868 -0.095 0.000 0.869 59 T HN 0.267 nan 8.240 nan 0.000 0.466 60 A N 1.097 123.770 122.820 -0.246 0.000 1.978 60 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 60 A C 2.496 179.932 177.584 -0.248 0.000 1.170 60 A CA 1.293 53.153 52.037 -0.294 0.000 0.636 60 A CB -0.845 18.020 19.000 -0.225 0.000 0.810 60 A HN 0.411 nan 8.150 nan 0.000 0.448 61 V N -0.342 119.484 119.914 -0.146 0.000 2.548 61 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 61 V C 2.418 178.439 176.094 -0.123 0.000 1.055 61 V CA 1.629 63.877 62.300 -0.087 0.000 1.065 61 V CB -0.783 31.049 31.823 0.014 0.000 0.681 61 V HN 0.642 nan 8.190 nan 0.000 0.462 62 L N 0.109 121.198 121.223 -0.223 0.000 2.072 62 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 62 L C 2.166 178.816 176.870 -0.366 0.000 1.079 62 L CA 1.768 56.414 54.840 -0.323 0.000 0.752 62 L CB -0.444 41.172 42.059 -0.739 0.000 0.906 62 L HN 0.178 nan 8.230 nan 0.000 0.436 63 I N -0.112 120.140 120.570 -0.530 0.000 2.142 63 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 63 I C 2.394 178.357 176.117 -0.257 0.000 1.078 63 I CA 1.534 62.538 61.300 -0.494 0.000 1.343 63 I CB -0.495 37.111 38.000 -0.657 0.000 1.046 63 I HN 0.322 nan 8.210 nan 0.000 0.405 64 E N 0.113 120.180 120.200 -0.221 0.000 2.333 64 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 64 E C 1.989 178.532 176.600 -0.095 0.000 1.007 64 E CA 1.374 57.691 56.400 -0.139 0.000 0.845 64 E CB -0.069 29.555 29.700 -0.126 0.000 0.766 64 E HN 0.542 nan 8.360 nan 0.000 0.507 65 T N 1.068 115.564 114.554 -0.097 0.000 2.939 65 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 65 T C 2.023 176.691 174.700 -0.052 0.000 1.041 65 T CA 0.159 62.228 62.100 -0.051 0.000 1.142 65 T CB 0.013 68.863 68.868 -0.031 0.000 0.874 65 T HN 0.073 nan 8.240 nan 0.000 0.452 66 L N 0.919 122.091 121.223 -0.085 0.000 2.042 66 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 66 L C 2.630 179.458 176.870 -0.069 0.000 1.076 66 L CA 1.049 55.841 54.840 -0.080 0.000 0.749 66 L CB -0.616 41.392 42.059 -0.084 0.000 0.893 66 L HN 0.139 nan 8.230 nan 0.000 0.432 67 V N -0.090 119.784 119.914 -0.067 0.000 2.407 67 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 67 V C 2.695 178.768 176.094 -0.037 0.000 1.055 67 V CA 1.752 64.023 62.300 -0.049 0.000 1.049 67 V CB -0.633 31.159 31.823 -0.051 0.000 0.662 67 V HN 0.495 nan 8.190 nan 0.000 0.455 68 A N -0.612 122.189 122.820 -0.032 0.000 1.933 68 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 68 A C 1.927 179.513 177.584 0.004 0.000 1.175 68 A CA 1.523 53.553 52.037 -0.012 0.000 0.628 68 A CB -0.465 18.532 19.000 -0.006 0.000 0.814 68 A HN 0.442 nan 8.150 nan 0.000 0.444 69 L N -1.022 120.199 121.223 -0.003 0.000 2.610 69 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 69 L C 1.771 178.631 176.870 -0.017 0.000 1.149 69 L CA 1.239 56.083 54.840 0.007 0.000 0.872 69 L CB -0.410 41.635 42.059 -0.024 0.000 0.992 69 L HN 0.650 nan 8.230 nan 0.000 0.447 70 G N -1.919 106.864 108.800 -0.029 0.000 2.213 70 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.236 70 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.236 70 G C 0.650 175.498 174.900 -0.086 0.000 0.991 70 G CA 0.059 45.136 45.100 -0.038 0.000 0.629 70 G HN 0.675 nan 8.290 nan 0.000 0.517 71 A N 0.125 122.868 122.820 -0.128 0.000 2.466 71 A HA 0.568 4.888 4.320 -0.000 0.000 0.238 71 A C 0.345 177.865 177.584 -0.107 0.000 1.074 71 A CA 0.684 52.605 52.037 -0.193 0.000 0.774 71 A CB 0.294 19.169 19.000 -0.208 0.000 1.015 71 A HN 0.482 nan 8.150 nan 0.000 0.498 72 E N 0.869 120.996 120.200 -0.121 0.000 2.081 72 E HA 0.473 4.822 4.350 -0.000 0.000 0.276 72 E C -1.320 175.392 176.600 0.186 0.000 0.950 72 E CA -0.312 56.107 56.400 0.032 0.000 0.776 72 E CB 1.160 30.874 29.700 0.024 0.000 1.094 72 E HN 0.400 nan 8.360 nan 0.000 0.402 73 V N 5.127 125.172 119.914 0.219 0.000 2.513 73 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 73 V C -0.031 176.220 176.094 0.262 0.000 1.035 73 V CA -0.666 61.810 62.300 0.294 0.000 0.889 73 V CB 1.733 33.675 31.823 0.199 0.000 0.988 73 V HN 0.603 nan 8.190 nan 0.000 0.440 74 R N 3.838 124.485 120.500 0.245 0.000 2.388 74 R HA 0.323 4.663 4.340 -0.000 0.000 0.314 74 R C -1.257 175.137 176.300 0.157 0.000 0.959 74 R CA -0.388 55.725 56.100 0.022 0.000 0.851 74 R CB 1.870 31.894 30.300 -0.460 0.000 1.168 74 R HN 0.710 nan 8.270 nan 0.000 0.472 75 W N 1.796 123.089 121.300 -0.011 0.000 2.576 75 W HA 0.430 5.090 4.660 -0.000 0.000 0.360 75 W C -0.345 176.209 176.519 0.059 0.000 1.109 75 W CA -0.197 57.146 57.345 -0.004 0.000 1.237 75 W CB 2.242 31.680 29.460 -0.037 0.000 1.369 75 W HN 0.570 nan 8.180 nan 0.000 0.609 76 S N 0.925 116.541 115.700 -0.140 0.000 2.547 76 S HA 0.322 4.791 4.470 -0.000 0.000 0.270 76 S C -1.038 173.542 174.600 -0.033 0.000 1.150 76 S CA -0.801 57.395 58.200 -0.007 0.000 0.850 76 S CB 1.636 64.751 63.200 -0.142 0.000 1.118 76 S HN 0.372 nan 8.310 nan 0.000 0.461 77 S N -0.067 115.701 115.700 0.114 0.000 2.585 77 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 77 S C 1.055 175.729 174.600 0.123 0.000 1.241 77 S CA -0.341 57.929 58.200 0.116 0.000 1.041 77 S CB 0.093 63.369 63.200 0.126 0.000 0.987 77 S HN 1.325 nan 8.310 nan 0.000 0.512 78 C N 3.187 122.464 119.300 -0.039 0.000 2.625 78 C HA 0.516 4.976 4.460 -0.000 0.000 0.285 78 C C 0.530 175.436 174.990 -0.140 0.000 1.279 78 C CA -1.013 58.008 59.018 0.005 0.000 1.698 78 C CB -2.153 25.468 27.740 -0.198 0.000 1.821 78 C HN 0.754 nan 8.230 nan 0.000 0.600 79 N N 0.775 119.332 118.700 -0.238 0.000 2.446 79 N HA 0.280 5.020 4.740 -0.000 0.000 0.272 79 N C 0.407 175.656 175.510 -0.434 0.000 1.127 79 N CA -0.388 52.413 53.050 -0.414 0.000 0.896 79 N CB 1.541 39.955 38.487 -0.123 0.000 1.658 79 N HN 0.333 nan 8.380 nan 0.000 0.483 80 I N -0.843 119.318 120.570 -0.681 0.000 2.830 80 I HA 0.062 4.232 4.170 -0.000 0.000 0.263 80 I C 0.343 176.288 176.117 -0.286 0.000 1.230 80 I CA 0.981 61.922 61.300 -0.600 0.000 1.480 80 I CB -0.189 37.346 38.000 -0.775 0.000 1.095 80 I HN 0.200 nan 8.210 nan 0.000 0.455 81 F N 1.367 121.247 119.950 -0.117 0.000 2.717 81 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 81 F C 2.651 178.446 175.800 -0.008 0.000 1.113 81 F CA 0.006 57.979 58.000 -0.046 0.000 1.319 81 F CB -0.653 38.328 39.000 -0.032 0.000 1.097 81 F HN 0.129 nan 8.300 nan 0.000 0.595 82 S N -1.347 114.460 115.700 0.178 0.000 2.453 82 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 82 S C 1.071 175.764 174.600 0.155 0.000 1.005 82 S CA 0.419 58.719 58.200 0.165 0.000 0.949 82 S CB -1.149 62.248 63.200 0.328 0.000 0.774 82 S HN 0.152 nan 8.310 nan 0.000 0.510 83 T N 2.809 117.449 114.554 0.144 0.000 2.940 83 T HA 0.168 4.518 4.350 -0.000 0.000 0.309 83 T C -0.243 174.540 174.700 0.139 0.000 1.056 83 T CA 0.228 62.414 62.100 0.143 0.000 1.137 83 T CB 0.553 69.497 68.868 0.126 0.000 0.976 83 T HN 0.392 nan 8.240 nan 0.000 0.547 84 Q N 1.792 121.677 119.800 0.141 0.000 2.413 84 Q HA 0.173 4.513 4.340 -0.000 0.000 0.258 84 Q C 0.323 176.443 176.000 0.200 0.000 1.037 84 Q CA -0.617 55.277 55.803 0.152 0.000 0.764 84 Q CB 1.117 29.966 28.738 0.186 0.000 1.217 84 Q HN 0.560 nan 8.270 nan 0.000 0.490 85 D N 1.262 121.770 120.400 0.180 0.000 2.149 85 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 85 D C 1.643 178.064 176.300 0.201 0.000 1.001 85 D CA 1.721 55.837 54.000 0.193 0.000 0.849 85 D CB 0.165 41.076 40.800 0.186 0.000 0.939 85 D HN 0.683 nan 8.370 nan 0.000 0.449 86 H N 0.343 119.368 119.070 -0.076 0.000 2.395 86 H HA 0.219 4.775 4.556 -0.000 0.000 0.299 86 H C 1.904 177.127 175.328 -0.176 0.000 1.070 86 H CA 1.290 57.252 56.048 -0.143 0.000 1.356 86 H CB -0.874 28.630 29.762 -0.431 0.000 1.401 86 H HN 0.083 nan 8.280 nan 0.000 0.524 87 A N 1.553 124.192 122.820 -0.301 0.000 1.930 87 A HA 0.140 4.459 4.320 -0.000 0.000 0.217 87 A C 2.716 180.200 177.584 -0.168 0.000 1.175 87 A CA 1.805 53.606 52.037 -0.393 0.000 0.627 87 A CB -1.016 17.807 19.000 -0.294 0.000 0.815 87 A HN 0.615 nan 8.150 nan 0.000 0.443 88 A N -0.263 122.534 122.820 -0.039 0.000 1.968 88 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 88 A C 2.429 179.984 177.584 -0.049 0.000 1.169 88 A CA 1.728 53.760 52.037 -0.009 0.000 0.638 88 A CB -0.791 18.267 19.000 0.097 0.000 0.812 88 A HN 0.925 nan 8.150 nan 0.000 0.446 89 A N -0.055 122.749 122.820 -0.027 0.000 1.898 89 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 89 A C 2.468 179.983 177.584 -0.115 0.000 1.181 89 A CA 1.799 53.805 52.037 -0.050 0.000 0.620 89 A CB -0.928 18.091 19.000 0.031 0.000 0.819 89 A HN 0.983 nan 8.150 nan 0.000 0.442 90 A N -0.317 122.429 122.820 -0.122 0.000 1.972 90 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 90 A C 1.973 179.461 177.584 -0.159 0.000 1.169 90 A CA 1.587 53.542 52.037 -0.136 0.000 0.635 90 A CB -0.399 18.501 19.000 -0.166 0.000 0.810 90 A HN 0.386 nan 8.150 nan 0.000 0.446 91 I N -0.189 120.274 120.570 -0.178 0.000 2.193 91 I HA -0.129 4.040 4.170 -0.000 0.000 0.240 91 I C 2.958 178.943 176.117 -0.220 0.000 1.084 91 I CA 1.117 62.304 61.300 -0.188 0.000 1.365 91 I CB -1.613 36.269 38.000 -0.196 0.000 1.064 91 I HN 0.335 nan 8.210 nan 0.000 0.410 92 A N 0.875 123.522 122.820 -0.287 0.000 1.883 92 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 92 A C 2.333 179.617 177.584 -0.500 0.000 1.186 92 A CA 2.423 54.154 52.037 -0.509 0.000 0.624 92 A CB -0.678 17.852 19.000 -0.783 0.000 0.822 92 A HN 0.353 nan 8.150 nan 0.000 0.444 93 K N 0.235 120.414 120.400 -0.368 0.000 2.280 93 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 93 K C 1.723 178.229 176.600 -0.158 0.000 1.047 93 K CA 1.493 57.638 56.287 -0.238 0.000 0.942 93 K CB -0.454 31.958 32.500 -0.147 0.000 0.739 93 K HN 0.344 nan 8.250 nan 0.000 0.457 94 A N -0.678 122.049 122.820 -0.156 0.000 2.066 94 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 94 A C 1.769 179.300 177.584 -0.089 0.000 1.157 94 A CA 1.299 53.271 52.037 -0.109 0.000 0.670 94 A CB -0.457 18.474 19.000 -0.114 0.000 0.804 94 A HN 0.588 nan 8.150 nan 0.000 0.453 95 G N -1.846 106.890 108.800 -0.108 0.000 2.336 95 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.194 95 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.194 95 G C 0.095 174.964 174.900 -0.051 0.000 0.999 95 G CA -0.133 44.931 45.100 -0.060 0.000 0.669 95 G HN 0.380 nan 8.290 nan 0.000 0.482 96 I N 3.333 123.854 120.570 -0.082 0.000 2.496 96 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 96 I C -1.871 174.193 176.117 -0.089 0.000 1.080 96 I CA -2.075 59.189 61.300 -0.060 0.000 1.404 96 I CB 0.969 38.929 38.000 -0.066 0.000 1.403 96 I HN -0.107 nan 8.210 nan 0.000 0.539 97 P HA 0.089 nan 4.420 nan 0.000 0.273 97 P C -0.546 176.563 177.300 -0.317 0.000 1.428 97 P CA 0.013 63.015 63.100 -0.163 0.000 0.995 97 P CB 0.715 32.418 31.700 0.004 0.000 1.286 98 V N 5.359 125.036 119.914 -0.395 0.000 2.435 98 V HA 0.543 4.662 4.120 -0.000 0.000 0.290 98 V C -1.187 174.643 176.094 -0.441 0.000 1.030 98 V CA -0.792 61.370 62.300 -0.228 0.000 0.881 98 V CB 0.557 32.350 31.823 -0.050 0.000 0.983 98 V HN 0.194 nan 8.190 nan 0.000 0.445 99 F N 6.396 126.473 119.950 0.212 0.000 2.453 99 F HA 0.842 5.368 4.527 -0.000 0.000 0.358 99 F C 0.350 176.337 175.800 0.311 0.000 1.129 99 F CA -0.004 58.172 58.000 0.293 0.000 1.200 99 F CB 1.273 40.348 39.000 0.125 0.000 1.431 99 F HN 0.745 nan 8.300 nan 0.000 0.503 100 A N 2.396 125.489 122.820 0.456 0.000 2.566 100 A HA 0.833 5.152 4.320 -0.000 0.000 0.297 100 A C -2.019 175.833 177.584 0.446 0.000 1.059 100 A CA -0.743 51.492 52.037 0.331 0.000 0.691 100 A CB 1.234 20.377 19.000 0.239 0.000 1.282 100 A HN 0.708 nan 8.150 nan 0.000 0.401 101 W N 1.123 122.547 121.300 0.207 0.000 3.248 101 W HA 0.685 5.345 4.660 -0.000 0.000 0.311 101 W C -0.994 175.627 176.519 0.171 0.000 1.258 101 W CA -0.865 56.584 57.345 0.174 0.000 1.191 101 W CB 0.999 30.561 29.460 0.169 0.000 1.389 101 W HN 0.767 nan 8.180 nan 0.000 0.561 102 K N 2.287 122.876 120.400 0.315 0.000 2.349 102 K HA 0.477 4.797 4.320 -0.000 0.000 0.289 102 K C 0.743 177.529 176.600 0.310 0.000 1.064 102 K CA 0.952 57.373 56.287 0.224 0.000 0.947 102 K CB -0.013 32.616 32.500 0.215 0.000 1.007 102 K HN 1.492 nan 8.250 nan 0.000 0.478 103 G N 3.188 112.117 108.800 0.215 0.000 2.226 103 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.176 103 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.176 103 G C -0.612 174.424 174.900 0.228 0.000 1.042 103 G CA -0.377 44.929 45.100 0.343 0.000 0.732 103 G HN 0.666 nan 8.290 nan 0.000 0.494 104 E N 0.577 120.588 120.200 -0.314 0.000 2.374 104 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 104 E C 1.011 177.577 176.600 -0.057 0.000 1.101 104 E CA 0.204 56.365 56.400 -0.398 0.000 0.907 104 E CB 0.792 29.905 29.700 -0.979 0.000 1.014 104 E HN 0.440 nan 8.360 nan 0.000 0.427 105 T N -1.520 113.102 114.554 0.113 0.000 2.944 105 T HA 0.119 4.469 4.350 -0.000 0.000 0.284 105 T C 0.612 175.351 174.700 0.066 0.000 1.010 105 T CA -0.865 61.283 62.100 0.081 0.000 1.025 105 T CB 1.187 70.139 68.868 0.139 0.000 1.079 105 T HN 0.209 nan 8.240 nan 0.000 0.516 106 D N 0.763 121.188 120.400 0.042 0.000 2.191 106 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 106 D C 1.782 178.176 176.300 0.156 0.000 1.003 106 D CA 1.636 55.691 54.000 0.091 0.000 0.867 106 D CB -0.010 40.828 40.800 0.062 0.000 0.926 106 D HN 0.728 nan 8.370 nan 0.000 0.450 107 E N 0.508 120.786 120.200 0.130 0.000 2.051 107 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 107 E C 2.041 178.754 176.600 0.188 0.000 0.979 107 E CA 0.668 57.148 56.400 0.133 0.000 0.803 107 E CB -0.244 29.513 29.700 0.096 0.000 0.761 107 E HN 0.412 nan 8.360 nan 0.000 0.451 108 E N -0.256 120.076 120.200 0.219 0.000 2.160 108 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 108 E C 1.703 178.497 176.600 0.323 0.000 0.991 108 E CA 0.889 57.489 56.400 0.334 0.000 0.810 108 E CB -0.212 29.790 29.700 0.504 0.000 0.742 108 E HN 0.259 nan 8.360 nan 0.000 0.466 109 Y N 1.518 121.841 120.300 0.038 0.000 2.089 109 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 109 Y C 2.056 177.976 175.900 0.033 0.000 1.139 109 Y CA 1.191 59.269 58.100 -0.036 0.000 1.123 109 Y CB -0.560 37.847 38.460 -0.088 0.000 0.980 109 Y HN -0.018 nan 8.280 nan 0.000 0.493 110 L N -0.933 120.244 121.223 -0.077 0.000 2.083 110 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 110 L C 2.333 179.160 176.870 -0.072 0.000 1.083 110 L CA 1.947 56.677 54.840 -0.183 0.000 0.752 110 L CB -0.586 41.450 42.059 -0.039 0.000 0.899 110 L HN 0.598 nan 8.230 nan 0.000 0.433 111 W N -0.098 121.142 121.300 -0.100 0.000 2.374 111 W HA -0.229 4.430 4.660 -0.000 0.000 0.288 111 W C 2.460 178.886 176.519 -0.155 0.000 1.218 111 W CA 1.554 58.846 57.345 -0.087 0.000 1.245 111 W CB -0.429 29.029 29.460 -0.003 0.000 1.126 111 W HN 0.155 nan 8.180 nan 0.000 0.545 112 C N 0.308 119.598 119.300 -0.017 0.000 2.446 112 C HA -0.158 4.301 4.460 -0.000 0.000 0.277 112 C C 2.706 177.467 174.990 -0.381 0.000 1.275 112 C CA 1.179 60.075 59.018 -0.203 0.000 1.727 112 C CB -1.411 26.402 27.740 0.121 0.000 2.010 112 C HN 0.361 nan 8.230 nan 0.000 0.486 113 I N 0.970 121.311 120.570 -0.382 0.000 2.179 113 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 113 I C 2.487 178.342 176.117 -0.436 0.000 1.088 113 I CA 1.518 62.575 61.300 -0.405 0.000 1.357 113 I CB -0.651 37.087 38.000 -0.436 0.000 1.051 113 I HN 0.439 nan 8.210 nan 0.000 0.409 114 E N 0.412 120.346 120.200 -0.443 0.000 2.338 114 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 114 E C 1.883 178.145 176.600 -0.563 0.000 1.007 114 E CA 0.581 56.712 56.400 -0.450 0.000 0.849 114 E CB -0.135 29.384 29.700 -0.301 0.000 0.774 114 E HN 0.487 nan 8.360 nan 0.000 0.506 115 Q N 0.051 119.360 119.800 -0.819 0.000 2.436 115 Q HA -0.055 4.284 4.340 -0.000 0.000 0.209 115 Q C 1.933 177.498 176.000 -0.725 0.000 0.965 115 Q CA 1.210 56.357 55.803 -1.092 0.000 0.910 115 Q CB 0.055 27.530 28.738 -2.104 0.000 0.980 115 Q HN 0.363 nan 8.270 nan 0.000 0.491 116 T N -3.697 110.547 114.554 -0.516 0.000 3.054 116 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 116 T C 1.613 176.085 174.700 -0.381 0.000 1.035 116 T CA -0.172 61.687 62.100 -0.403 0.000 0.941 116 T CB 0.007 68.710 68.868 -0.276 0.000 1.026 116 T HN 0.100 nan 8.240 nan 0.000 0.533 117 L N 0.221 121.202 121.223 -0.403 0.000 2.217 117 L HA 0.177 4.517 4.340 -0.000 0.000 0.211 117 L C 0.912 177.527 176.870 -0.426 0.000 1.107 117 L CA 0.734 55.313 54.840 -0.435 0.000 0.783 117 L CB -0.427 41.246 42.059 -0.642 0.000 0.919 117 L HN 0.402 nan 8.230 nan 0.000 0.442 118 H N -1.021 117.984 119.070 -0.107 0.000 2.489 118 H HA 0.401 4.957 4.556 -0.000 0.000 0.343 118 H C -0.770 174.507 175.328 -0.085 0.000 1.086 118 H CA -0.681 55.373 56.048 0.010 0.000 1.198 118 H CB 1.588 31.334 29.762 -0.026 0.000 1.490 118 H HN -0.193 nan 8.280 nan 0.000 0.504 119 F N 1.678 121.675 119.950 0.080 0.000 2.525 119 F HA 0.188 4.715 4.527 -0.000 0.000 0.346 119 F C 2.021 177.851 175.800 0.050 0.000 1.072 119 F CA -0.928 57.098 58.000 0.044 0.000 1.033 119 F CB 0.873 39.879 39.000 0.010 0.000 1.324 119 F HN 0.371 nan 8.300 nan 0.000 0.491 120 K N 0.151 120.686 120.400 0.225 0.000 1.985 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 120 K C 0.414 177.087 176.600 0.122 0.000 1.047 120 K CA 1.963 58.330 56.287 0.133 0.000 0.932 120 K CB -0.848 31.717 32.500 0.108 0.000 0.716 120 K HN 0.573 nan 8.250 nan 0.000 0.439 121 D N 0.993 121.470 120.400 0.128 0.000 2.323 121 D HA 0.273 4.912 4.640 -0.000 0.000 0.239 121 D C 0.816 177.169 176.300 0.089 0.000 1.129 121 D CA 0.393 54.445 54.000 0.086 0.000 0.865 121 D CB 0.222 41.058 40.800 0.060 0.000 0.913 121 D HN 0.518 nan 8.370 nan 0.000 0.517 122 G N 0.199 109.082 108.800 0.139 0.000 2.351 122 G HA2 0.102 4.062 3.960 -0.000 0.000 0.353 122 G HA3 0.102 4.062 3.960 -0.000 0.000 0.353 122 G C -3.188 171.849 174.900 0.228 0.000 1.358 122 G CA -1.116 44.069 45.100 0.141 0.000 0.995 122 G HN -0.067 nan 8.290 nan 0.000 0.611 123 P HA 0.370 nan 4.420 nan 0.000 0.271 123 P C 0.681 178.041 177.300 0.100 0.000 1.244 123 P CA -0.422 62.824 63.100 0.243 0.000 0.793 123 P CB 0.571 32.386 31.700 0.191 0.000 0.984 124 L N 0.520 121.796 121.223 0.089 0.000 2.499 124 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 124 L C 0.745 177.540 176.870 -0.125 0.000 1.195 124 L CA -0.021 54.790 54.840 -0.048 0.000 0.882 124 L CB -0.230 41.870 42.059 0.068 0.000 1.133 124 L HN 0.323 nan 8.230 nan 0.000 0.483 125 N N 3.601 122.171 118.700 -0.217 0.000 2.177 125 N HA 0.265 5.005 4.740 -0.000 0.000 0.218 125 N C -0.533 174.953 175.510 -0.040 0.000 1.182 125 N CA -0.230 52.776 53.050 -0.073 0.000 0.882 125 N CB 0.586 39.079 38.487 0.010 0.000 1.052 125 N HN 0.578 nan 8.380 nan 0.000 0.519 126 M N 0.696 120.212 119.600 -0.139 0.000 2.471 126 M HA 0.437 4.917 4.480 -0.000 0.000 0.284 126 M C -1.722 174.510 176.300 -0.113 0.000 1.203 126 M CA -0.395 54.841 55.300 -0.106 0.000 0.915 126 M CB 2.513 34.992 32.600 -0.202 0.000 1.734 126 M HN -0.073 nan 8.290 nan 0.000 0.485 127 I N 2.594 123.112 120.570 -0.086 0.000 2.509 127 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 127 I C -0.939 175.112 176.117 -0.110 0.000 1.020 127 I CA -0.753 60.484 61.300 -0.106 0.000 1.088 127 I CB 2.511 40.459 38.000 -0.087 0.000 1.267 127 I HN 0.542 nan 8.210 nan 0.000 0.430 128 L N 5.872 126.997 121.223 -0.164 0.000 2.433 128 L HA 0.435 4.775 4.340 -0.000 0.000 0.256 128 L C -1.169 175.570 176.870 -0.218 0.000 1.063 128 L CA -0.268 54.482 54.840 -0.150 0.000 0.922 128 L CB 0.567 42.557 42.059 -0.115 0.000 1.238 128 L HN 0.515 nan 8.230 nan 0.000 0.466 129 D N 1.865 122.179 120.400 -0.143 0.000 2.217 129 D HA 0.281 4.921 4.640 -0.000 0.000 0.248 129 D C -1.105 175.143 176.300 -0.088 0.000 1.008 129 D CA 0.003 53.919 54.000 -0.140 0.000 0.914 129 D CB 2.110 42.845 40.800 -0.108 0.000 1.182 129 D HN 0.336 nan 8.370 nan 0.000 0.451 130 D N 0.930 121.273 120.400 -0.094 0.000 2.364 130 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 130 D C 0.518 176.721 176.300 -0.161 0.000 1.282 130 D CA -0.232 53.724 54.000 -0.073 0.000 0.927 130 D CB -0.007 40.798 40.800 0.008 0.000 1.267 130 D HN 0.572 nan 8.370 nan 0.000 0.531 131 G N 1.267 109.911 108.800 -0.261 0.000 2.480 131 G HA2 0.018 3.978 3.960 -0.000 0.000 0.193 131 G HA3 0.018 3.978 3.960 -0.000 0.000 0.193 131 G C 1.062 175.941 174.900 -0.035 0.000 1.004 131 G CA 0.452 45.282 45.100 -0.450 0.000 0.696 131 G HN 1.399 nan 8.290 nan 0.000 0.478 132 G N 0.119 108.923 108.800 0.007 0.000 2.232 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.226 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.226 132 G C 0.839 175.790 174.900 0.084 0.000 0.996 132 G CA 0.988 46.123 45.100 0.057 0.000 0.626 132 G HN 0.596 nan 8.290 nan 0.000 0.509 133 D N 0.403 120.890 120.400 0.145 0.000 2.126 133 D HA -0.119 4.521 4.640 -0.000 0.000 0.190 133 D C 2.492 178.781 176.300 -0.019 0.000 1.001 133 D CA 1.408 55.468 54.000 0.100 0.000 0.841 133 D CB -0.234 40.641 40.800 0.125 0.000 0.949 133 D HN 0.445 nan 8.370 nan 0.000 0.446 134 L N 0.399 121.579 121.223 -0.072 0.000 1.976 134 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 134 L C 2.597 179.429 176.870 -0.063 0.000 1.071 134 L CA 1.983 56.750 54.840 -0.123 0.000 0.746 134 L CB -0.663 41.291 42.059 -0.176 0.000 0.890 134 L HN 0.162 nan 8.230 nan 0.000 0.432 135 T N -1.906 112.636 114.554 -0.021 0.000 2.849 135 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 135 T C 1.425 176.212 174.700 0.145 0.000 1.066 135 T CA 2.209 64.353 62.100 0.072 0.000 1.130 135 T CB -0.302 68.584 68.868 0.030 0.000 0.864 135 T HN 0.391 nan 8.240 nan 0.000 0.481 136 N N -0.042 118.689 118.700 0.052 0.000 2.251 136 N HA 0.148 4.888 4.740 -0.000 0.000 0.181 136 N C 1.588 177.136 175.510 0.063 0.000 1.019 136 N CA 0.757 53.836 53.050 0.049 0.000 0.862 136 N CB -0.305 38.194 38.487 0.020 0.000 0.992 136 N HN 0.228 nan 8.380 nan 0.000 0.429 137 L N 1.094 122.328 121.223 0.018 0.000 2.012 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 137 L C 1.565 178.476 176.870 0.068 0.000 1.073 137 L CA 1.579 56.424 54.840 0.009 0.000 0.748 137 L CB -0.624 41.385 42.059 -0.084 0.000 0.891 137 L HN 0.240 nan 8.230 nan 0.000 0.431 138 I N -1.339 119.238 120.570 0.013 0.000 2.133 138 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 138 I C 2.413 178.559 176.117 0.049 0.000 1.074 138 I CA 1.359 62.668 61.300 0.015 0.000 1.342 138 I CB -0.501 37.443 38.000 -0.094 0.000 1.053 138 I HN 0.319 nan 8.210 nan 0.000 0.404 139 H N -0.014 119.060 119.070 0.007 0.000 2.394 139 H HA -0.205 4.350 4.556 -0.000 0.000 0.297 139 H C 2.367 177.703 175.328 0.013 0.000 1.113 139 H CA 2.402 58.453 56.048 0.005 0.000 1.277 139 H CB -0.045 29.712 29.762 -0.009 0.000 1.370 139 H HN 0.418 nan 8.280 nan 0.000 0.506 140 T N -2.925 111.711 114.554 0.137 0.000 3.037 140 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 140 T C 1.662 176.390 174.700 0.047 0.000 1.073 140 T CA 0.544 62.690 62.100 0.077 0.000 1.091 140 T CB 0.421 69.323 68.868 0.057 0.000 0.935 140 T HN 0.046 nan 8.240 nan 0.000 0.488 141 K N -0.546 119.903 120.400 0.081 0.000 2.474 141 K HA 0.289 4.609 4.320 -0.000 0.000 0.204 141 K C -0.133 176.364 176.600 -0.172 0.000 1.220 141 K CA 0.190 56.480 56.287 0.004 0.000 0.966 141 K CB 0.697 33.250 32.500 0.088 0.000 1.049 141 K HN 0.371 nan 8.250 nan 0.000 0.554 142 H N -0.863 118.182 119.070 -0.043 0.000 2.551 142 H HA 0.248 4.804 4.556 -0.000 0.000 0.238 142 H C -2.260 173.028 175.328 -0.067 0.000 1.345 142 H CA -1.994 54.024 56.048 -0.051 0.000 1.105 142 H CB 0.644 30.361 29.762 -0.075 0.000 1.805 142 H HN 0.011 nan 8.280 nan 0.000 0.553 143 P HA -0.232 nan 4.420 nan 0.000 0.217 143 P C 1.211 178.493 177.300 -0.030 0.000 1.151 143 P CA 1.504 64.585 63.100 -0.032 0.000 0.849 143 P CB 0.419 32.105 31.700 -0.023 0.000 0.787 144 Q N -0.205 119.592 119.800 -0.006 0.000 2.112 144 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 144 Q C 1.945 177.951 176.000 0.010 0.000 0.987 144 Q CA 1.332 57.138 55.803 0.005 0.000 0.858 144 Q CB -1.420 27.330 28.738 0.021 0.000 0.905 144 Q HN 0.289 nan 8.270 nan 0.000 0.420 145 L N -0.159 121.076 121.223 0.020 0.000 2.622 145 L HA -0.046 4.294 4.340 -0.000 0.000 0.233 145 L C 1.498 178.341 176.870 -0.045 0.000 1.156 145 L CA -0.238 54.603 54.840 0.002 0.000 0.866 145 L CB -0.383 41.669 42.059 -0.011 0.000 0.980 145 L HN 0.179 nan 8.230 nan 0.000 0.448 146 L N 0.559 121.738 121.223 -0.073 0.000 1.943 146 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 146 L C 2.814 179.643 176.870 -0.069 0.000 1.074 146 L CA 2.269 57.036 54.840 -0.121 0.000 0.759 146 L CB -1.128 40.835 42.059 -0.159 0.000 0.888 146 L HN 0.391 nan 8.230 nan 0.000 0.433 147 S N -1.267 114.408 115.700 -0.042 0.000 2.512 147 S HA -0.130 4.340 4.470 -0.000 0.000 0.253 147 S C 1.652 176.247 174.600 -0.008 0.000 0.984 147 S CA 0.917 59.105 58.200 -0.020 0.000 0.962 147 S CB -0.973 62.219 63.200 -0.012 0.000 0.747 147 S HN 0.515 nan 8.310 nan 0.000 0.525 148 G N 0.097 108.892 108.800 -0.008 0.000 3.159 148 G HA2 0.418 4.378 3.960 -0.000 0.000 0.232 148 G HA3 0.418 4.378 3.960 -0.000 0.000 0.232 148 G C 0.213 175.123 174.900 0.017 0.000 1.116 148 G CA -0.511 44.595 45.100 0.009 0.000 0.767 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 I N 1.178 121.745 120.570 -0.004 0.000 2.322 149 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 149 I C 1.602 177.741 176.117 0.036 0.000 1.060 149 I CA -0.516 60.785 61.300 0.001 0.000 1.309 149 I CB 1.677 39.652 38.000 -0.041 0.000 1.415 149 I HN 0.028 nan 8.210 nan 0.000 0.492 150 R N 4.922 125.481 120.500 0.098 0.000 2.115 150 R HA 0.087 4.427 4.340 -0.000 0.000 0.230 150 R C 0.672 177.019 176.300 0.079 0.000 1.111 150 R CA 1.057 57.221 56.100 0.107 0.000 0.976 150 R CB 0.200 30.631 30.300 0.220 0.000 0.870 150 R HN 0.860 nan 8.270 nan 0.000 0.445 151 G N -1.201 107.635 108.800 0.061 0.000 2.506 151 G HA2 0.413 4.372 3.960 -0.000 0.000 0.292 151 G HA3 0.413 4.372 3.960 -0.000 0.000 0.292 151 G C -1.549 173.349 174.900 -0.004 0.000 1.425 151 G CA -0.878 44.239 45.100 0.028 0.000 0.788 151 G HN 0.058 nan 8.290 nan 0.000 0.490 152 I N -0.164 120.392 120.570 -0.023 0.000 2.693 152 I HA 0.646 4.816 4.170 -0.000 0.000 0.303 152 I C -0.187 175.893 176.117 -0.063 0.000 1.025 152 I CA -0.969 60.306 61.300 -0.043 0.000 1.086 152 I CB 2.484 40.461 38.000 -0.039 0.000 1.268 152 I HN 0.328 nan 8.210 nan 0.000 0.440 153 S N 2.830 118.493 115.700 -0.061 0.000 2.652 153 S HA 0.251 4.720 4.470 -0.000 0.000 0.252 153 S C -0.733 173.842 174.600 -0.042 0.000 1.219 153 S CA -0.474 57.697 58.200 -0.048 0.000 1.151 153 S CB 0.495 63.675 63.200 -0.033 0.000 1.080 153 S HN 0.405 nan 8.310 nan 0.000 0.481 154 E N 2.022 122.195 120.200 -0.046 0.000 2.227 154 E HA 0.249 4.599 4.350 -0.000 0.000 0.282 154 E C 0.581 177.184 176.600 0.005 0.000 1.015 154 E CA -0.181 56.194 56.400 -0.041 0.000 0.823 154 E CB 1.099 30.758 29.700 -0.069 0.000 1.081 154 E HN 0.609 nan 8.360 nan 0.000 0.396 155 E N 1.518 121.727 120.200 0.016 0.000 2.290 155 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 155 E C 0.076 176.712 176.600 0.061 0.000 0.948 155 E CA 0.295 56.739 56.400 0.074 0.000 0.895 155 E CB 0.705 30.490 29.700 0.142 0.000 0.865 155 E HN 0.358 nan 8.360 nan 0.000 0.486 156 T N -0.826 113.723 114.554 -0.008 0.000 2.940 156 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 156 T C 1.095 175.783 174.700 -0.020 0.000 1.033 156 T CA -0.289 61.795 62.100 -0.026 0.000 1.033 156 T CB 1.643 70.436 68.868 -0.126 0.000 1.079 156 T HN -0.050 nan 8.240 nan 0.000 0.496 157 T N 2.189 116.758 114.554 0.024 0.000 2.544 157 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 157 T C 1.988 176.742 174.700 0.090 0.000 1.096 157 T CA 2.287 64.434 62.100 0.079 0.000 1.181 157 T CB -1.121 67.800 68.868 0.088 0.000 0.864 157 T HN 0.741 nan 8.240 nan 0.000 0.415 158 T N 1.194 115.772 114.554 0.041 0.000 2.649 158 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 158 T C 2.178 176.920 174.700 0.070 0.000 1.036 158 T CA 1.780 63.920 62.100 0.066 0.000 1.157 158 T CB -1.145 67.754 68.868 0.052 0.000 0.861 158 T HN 0.599 nan 8.240 nan 0.000 0.445 159 G N 0.628 109.388 108.800 -0.067 0.000 2.480 159 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 159 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 159 G C 1.692 176.610 174.900 0.030 0.000 1.200 159 G CA 1.071 46.151 45.100 -0.033 0.000 0.782 159 G HN 0.464 nan 8.290 nan 0.000 0.554 160 V N 0.699 120.636 119.914 0.039 0.000 2.568 160 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 160 V C 2.344 178.546 176.094 0.180 0.000 1.072 160 V CA 2.367 64.692 62.300 0.042 0.000 1.084 160 V CB -0.753 31.140 31.823 0.116 0.000 0.676 160 V HN 0.716 nan 8.190 nan 0.000 0.469 161 H N 1.559 120.712 119.070 0.140 0.000 2.321 161 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 161 H C 2.255 177.668 175.328 0.141 0.000 1.087 161 H CA 2.200 58.360 56.048 0.186 0.000 1.319 161 H CB -0.028 29.812 29.762 0.130 0.000 1.379 161 H HN 0.702 nan 8.280 nan 0.000 0.501 162 N N -0.094 118.811 118.700 0.342 0.000 2.354 162 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 162 N C 1.892 177.430 175.510 0.047 0.000 1.021 162 N CA 0.728 53.899 53.050 0.201 0.000 0.887 162 N CB -0.279 38.269 38.487 0.101 0.000 0.974 162 N HN 0.357 nan 8.380 nan 0.000 0.437 163 L N -0.667 120.534 121.223 -0.036 0.000 2.131 163 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 163 L C 1.505 178.231 176.870 -0.242 0.000 1.092 163 L CA 1.307 56.027 54.840 -0.200 0.000 0.759 163 L CB -0.356 41.513 42.059 -0.316 0.000 0.903 163 L HN 0.280 nan 8.230 nan 0.000 0.435 164 Y N -0.304 119.964 120.300 -0.054 0.000 2.286 164 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 164 Y C 2.584 178.445 175.900 -0.064 0.000 1.124 164 Y CA 1.052 59.104 58.100 -0.080 0.000 1.178 164 Y CB -0.202 38.203 38.460 -0.092 0.000 1.010 164 Y HN 0.005 nan 8.280 nan 0.000 0.536 165 K N -0.279 120.193 120.400 0.120 0.000 2.025 165 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 165 K C 2.087 178.702 176.600 0.024 0.000 1.049 165 K CA 1.368 57.701 56.287 0.076 0.000 0.933 165 K CB -0.184 32.394 32.500 0.129 0.000 0.714 165 K HN 0.200 nan 8.250 nan 0.000 0.438 166 M N -0.229 119.362 119.600 -0.016 0.000 2.108 166 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 166 M C 2.250 178.516 176.300 -0.056 0.000 1.066 166 M CA 1.347 56.606 55.300 -0.069 0.000 1.107 166 M CB -0.247 32.254 32.600 -0.165 0.000 1.356 166 M HN 0.249 nan 8.290 nan 0.000 0.406 167 M N 0.111 119.679 119.600 -0.053 0.000 2.086 167 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 167 M C 2.331 178.628 176.300 -0.005 0.000 1.067 167 M CA 1.807 57.086 55.300 -0.035 0.000 1.116 167 M CB -1.039 31.535 32.600 -0.043 0.000 1.348 167 M HN 0.306 nan 8.290 nan 0.000 0.407 168 A N 0.388 123.215 122.820 0.012 0.000 2.186 168 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 168 A C 1.267 178.856 177.584 0.009 0.000 1.159 168 A CA 1.621 53.667 52.037 0.015 0.000 0.680 168 A CB -0.654 18.358 19.000 0.020 0.000 0.787 168 A HN 0.643 nan 8.150 nan 0.000 0.467 169 N N -1.547 117.155 118.700 0.003 0.000 2.177 169 N HA 0.245 4.985 4.740 -0.000 0.000 0.218 169 N C 0.989 176.500 175.510 0.002 0.000 1.182 169 N CA 0.701 53.753 53.050 0.003 0.000 0.882 169 N CB 0.438 38.926 38.487 0.002 0.000 1.052 169 N HN 0.492 nan 8.380 nan 0.000 0.519 170 G N 1.233 110.032 108.800 -0.000 0.000 2.187 170 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 170 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 170 G C 0.876 175.783 174.900 0.011 0.000 1.000 170 G CA 0.455 45.558 45.100 0.005 0.000 0.718 170 G HN 0.287 nan 8.290 nan 0.000 0.519 171 I N -0.094 120.471 120.570 -0.007 0.000 2.439 171 I HA 0.111 4.281 4.170 -0.000 0.000 0.251 171 I C 1.989 178.106 176.117 0.001 0.000 1.139 171 I CA 0.362 61.661 61.300 -0.001 0.000 1.438 171 I CB -0.863 37.108 38.000 -0.048 0.000 1.085 171 I HN 0.285 nan 8.210 nan 0.000 0.427 172 L N 3.110 124.290 121.223 -0.072 0.000 2.615 172 L HA -0.072 4.268 4.340 -0.000 0.000 0.271 172 L C 0.882 177.846 176.870 0.158 0.000 1.183 172 L CA 0.485 55.297 54.840 -0.046 0.000 0.933 172 L CB 0.217 42.224 42.059 -0.088 0.000 1.199 172 L HN 0.137 nan 8.230 nan 0.000 0.487 173 K N 4.566 125.230 120.400 0.439 0.000 2.564 173 K HA 0.270 4.590 4.320 -0.000 0.000 0.205 173 K C -0.818 175.842 176.600 0.100 0.000 1.053 173 K CA 0.053 56.452 56.287 0.187 0.000 1.072 173 K CB 1.066 33.620 32.500 0.090 0.000 0.822 173 K HN 0.386 nan 8.250 nan 0.000 0.497 174 V N 0.772 120.765 119.914 0.133 0.000 2.823 174 V HA 0.328 4.448 4.120 -0.000 0.000 0.296 174 V C -2.994 173.142 176.094 0.068 0.000 1.250 174 V CA -1.938 60.406 62.300 0.074 0.000 0.939 174 V CB 2.493 34.339 31.823 0.038 0.000 1.062 174 V HN -0.051 nan 8.190 nan 0.000 0.433 175 P HA 0.300 nan 4.420 nan 0.000 0.261 175 P C -0.424 176.898 177.300 0.035 0.000 1.183 175 P CA 0.645 63.806 63.100 0.101 0.000 0.761 175 P CB 0.846 32.660 31.700 0.190 0.000 0.785 176 A N 4.417 127.214 122.820 -0.038 0.000 2.386 176 A HA 0.803 5.123 4.320 -0.000 0.000 0.308 176 A C -0.584 176.927 177.584 -0.122 0.000 1.128 176 A CA -0.909 51.069 52.037 -0.098 0.000 0.789 176 A CB 1.317 20.224 19.000 -0.156 0.000 1.325 176 A HN 0.470 nan 8.150 nan 0.000 0.437 177 I N 1.337 121.833 120.570 -0.124 0.000 2.465 177 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 177 I C -0.583 175.477 176.117 -0.095 0.000 1.014 177 I CA -0.779 60.461 61.300 -0.101 0.000 1.093 177 I CB 2.069 40.012 38.000 -0.094 0.000 1.267 177 I HN 0.685 nan 8.210 nan 0.000 0.431 178 N N 5.805 124.454 118.700 -0.086 0.000 2.555 178 N HA 0.126 4.866 4.740 -0.000 0.000 0.244 178 N C 0.404 176.032 175.510 0.198 0.000 1.114 178 N CA 0.067 53.133 53.050 0.027 0.000 0.963 178 N CB 1.066 39.591 38.487 0.064 0.000 1.276 178 N HN 0.405 nan 8.380 nan 0.000 0.510 179 V N 3.554 123.540 119.914 0.120 0.000 2.407 179 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 179 V C 2.060 178.240 176.094 0.142 0.000 1.041 179 V CA 1.318 63.697 62.300 0.131 0.000 1.040 179 V CB -0.746 31.136 31.823 0.097 0.000 0.671 179 V HN 0.699 nan 8.190 nan 0.000 0.455 180 N N 0.230 119.008 118.700 0.131 0.000 2.417 180 N HA -0.182 4.557 4.740 -0.000 0.000 0.187 180 N C 0.865 176.454 175.510 0.132 0.000 1.027 180 N CA 1.266 54.389 53.050 0.121 0.000 0.891 180 N CB -0.015 38.535 38.487 0.105 0.000 0.956 180 N HN 0.408 nan 8.380 nan 0.000 0.442 181 D N -0.489 120.023 120.400 0.187 0.000 2.525 181 D HA 0.139 4.779 4.640 -0.000 0.000 0.229 181 D C -0.642 175.684 176.300 0.044 0.000 1.202 181 D CA 0.058 54.142 54.000 0.139 0.000 0.828 181 D CB 0.479 41.428 40.800 0.248 0.000 1.008 181 D HN 0.107 nan 8.370 nan 0.000 0.493 182 S N -0.290 115.454 115.700 0.073 0.000 2.562 182 S HA 0.155 4.625 4.470 -0.000 0.000 0.275 182 S C 1.969 176.579 174.600 0.018 0.000 1.281 182 S CA -0.746 57.475 58.200 0.036 0.000 1.045 182 S CB 2.484 65.718 63.200 0.057 0.000 0.962 182 S HN -0.077 nan 8.310 nan 0.000 0.503 183 V N 2.441 122.341 119.914 -0.022 0.000 2.282 183 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 183 V C 2.756 178.960 176.094 0.183 0.000 1.057 183 V CA 2.353 64.649 62.300 -0.006 0.000 1.032 183 V CB -1.855 29.819 31.823 -0.249 0.000 0.645 183 V HN 1.081 nan 8.190 nan 0.000 0.447 184 T N -2.648 111.934 114.554 0.047 0.000 2.977 184 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 184 T C 1.722 176.453 174.700 0.052 0.000 1.105 184 T CA 1.280 63.293 62.100 -0.146 0.000 1.116 184 T CB -0.044 68.603 68.868 -0.368 0.000 0.878 184 T HN 0.306 nan 8.240 nan 0.000 0.509 185 K N 1.157 121.619 120.400 0.103 0.000 2.079 185 K HA 0.275 4.595 4.320 -0.000 0.000 0.214 185 K C 2.710 179.385 176.600 0.126 0.000 1.024 185 K CA 0.881 57.225 56.287 0.094 0.000 0.948 185 K CB -0.883 31.660 32.500 0.073 0.000 0.830 185 K HN 0.247 nan 8.250 nan 0.000 0.452 186 S N 1.434 117.180 115.700 0.076 0.000 2.378 186 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 186 S C 1.613 176.176 174.600 -0.062 0.000 1.052 186 S CA 1.655 59.865 58.200 0.016 0.000 1.084 186 S CB -0.128 63.069 63.200 -0.004 0.000 0.950 186 S HN 0.251 nan 8.310 nan 0.000 0.440 187 K N -0.147 120.193 120.400 -0.100 0.000 2.442 187 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 187 K C 1.187 177.360 176.600 -0.711 0.000 1.042 187 K CA 0.814 56.850 56.287 -0.419 0.000 0.958 187 K CB -0.285 31.918 32.500 -0.497 0.000 0.766 187 K HN 0.486 nan 8.250 nan 0.000 0.474 188 F N -0.175 119.691 119.950 -0.140 0.000 2.619 188 F HA 0.105 4.632 4.527 -0.000 0.000 0.281 188 F C 2.055 177.855 175.800 0.001 0.000 1.065 188 F CA -0.127 57.908 58.000 0.059 0.000 1.304 188 F CB -0.101 38.973 39.000 0.124 0.000 1.059 188 F HN -0.064 nan 8.300 nan 0.000 0.648 189 D N 0.766 121.246 120.400 0.134 0.000 2.154 189 D HA -0.115 4.524 4.640 -0.000 0.000 0.211 189 D C 1.498 177.767 176.300 -0.053 0.000 0.977 189 D CA 1.359 55.386 54.000 0.046 0.000 0.869 189 D CB -0.153 40.706 40.800 0.099 0.000 1.022 189 D HN 0.026 nan 8.370 nan 0.000 0.461 190 N N 0.611 119.316 118.700 0.008 0.000 2.104 190 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 190 N C 1.732 177.172 175.510 -0.117 0.000 1.024 190 N CA 0.795 53.842 53.050 -0.005 0.000 0.853 190 N CB -0.442 38.038 38.487 -0.011 0.000 1.008 190 N HN 0.278 nan 8.380 nan 0.000 0.424 191 L N -1.041 120.053 121.223 -0.215 0.000 2.121 191 L HA 0.081 4.421 4.340 -0.000 0.000 0.200 191 L C 1.668 178.405 176.870 -0.222 0.000 1.077 191 L CA 1.286 55.948 54.840 -0.298 0.000 0.766 191 L CB -0.680 41.073 42.059 -0.509 0.000 0.931 191 L HN -0.021 nan 8.230 nan 0.000 0.452 192 Y N 0.426 120.636 120.300 -0.151 0.000 2.242 192 Y HA 0.073 4.622 4.550 -0.000 0.000 0.291 192 Y C 2.471 178.273 175.900 -0.164 0.000 1.137 192 Y CA 0.847 58.876 58.100 -0.119 0.000 1.181 192 Y CB -1.361 37.069 38.460 -0.048 0.000 0.989 192 Y HN 0.280 nan 8.280 nan 0.000 0.527 193 G N -1.251 107.445 108.800 -0.173 0.000 2.404 193 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.214 193 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.214 193 G C 1.856 176.511 174.900 -0.409 0.000 1.189 193 G CA 1.068 45.864 45.100 -0.505 0.000 0.789 193 G HN 0.434 nan 8.290 nan 0.000 0.533 194 C N -0.005 119.079 119.300 -0.361 0.000 2.403 194 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 194 C C 2.846 177.840 174.990 0.007 0.000 1.248 194 C CA 1.010 60.015 59.018 -0.022 0.000 1.762 194 C CB -0.920 26.835 27.740 0.027 0.000 2.014 194 C HN 0.564 nan 8.230 nan 0.000 0.486 195 R N 0.746 121.235 120.500 -0.018 0.000 2.119 195 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 195 R C 1.997 178.325 176.300 0.046 0.000 1.146 195 R CA 2.015 58.126 56.100 0.020 0.000 0.962 195 R CB -0.191 30.127 30.300 0.032 0.000 0.863 195 R HN 0.647 nan 8.270 nan 0.000 0.442 196 E N -1.015 119.209 120.200 0.040 0.000 2.140 196 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 196 E C 1.863 178.522 176.600 0.098 0.000 0.973 196 E CA 1.063 57.505 56.400 0.069 0.000 0.829 196 E CB 0.274 30.006 29.700 0.053 0.000 0.781 196 E HN 0.403 nan 8.360 nan 0.000 0.466 197 S N 0.692 116.457 115.700 0.109 0.000 2.496 197 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 197 S C 1.975 176.647 174.600 0.121 0.000 0.996 197 S CA 0.113 58.399 58.200 0.143 0.000 0.927 197 S CB -0.014 63.336 63.200 0.251 0.000 0.774 197 S HN 0.154 nan 8.310 nan 0.000 0.524 198 L N 1.820 123.110 121.223 0.112 0.000 1.973 198 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 198 L C 2.255 179.180 176.870 0.090 0.000 1.073 198 L CA 1.645 56.542 54.840 0.094 0.000 0.746 198 L CB -0.659 41.450 42.059 0.085 0.000 0.891 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 I N 0.239 120.876 120.570 0.112 0.000 2.300 199 I HA -0.315 3.855 4.170 -0.000 0.000 0.252 199 I C 2.128 178.290 176.117 0.075 0.000 1.119 199 I CA 1.618 62.986 61.300 0.113 0.000 1.384 199 I CB -1.233 36.895 38.000 0.214 0.000 1.062 199 I HN 0.473 nan 8.210 nan 0.000 0.426 200 D N 0.896 121.346 120.400 0.084 0.000 2.117 200 D HA -0.088 4.551 4.640 -0.000 0.000 0.198 200 D C 2.229 178.559 176.300 0.049 0.000 0.982 200 D CA 1.503 55.542 54.000 0.065 0.000 0.828 200 D CB -0.192 40.655 40.800 0.077 0.000 0.967 200 D HN 0.321 nan 8.370 nan 0.000 0.464 201 G N 0.612 109.444 108.800 0.054 0.000 2.408 201 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 201 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 201 G C 1.887 176.809 174.900 0.036 0.000 1.150 201 G CA 0.290 45.415 45.100 0.042 0.000 0.776 201 G HN 0.274 nan 8.290 nan 0.000 0.542 202 I N 0.284 120.879 120.570 0.041 0.000 2.090 202 I HA -0.154 4.016 4.170 -0.000 0.000 0.236 202 I C 2.869 178.997 176.117 0.018 0.000 1.064 202 I CA 1.259 62.580 61.300 0.035 0.000 1.324 202 I CB -0.224 37.799 38.000 0.037 0.000 1.044 202 I HN 0.102 nan 8.210 nan 0.000 0.399 203 K N 0.574 120.977 120.400 0.004 0.000 2.001 203 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 203 K C 2.223 178.821 176.600 -0.003 0.000 1.050 203 K CA 1.537 57.814 56.287 -0.016 0.000 0.934 203 K CB -0.449 32.026 32.500 -0.040 0.000 0.718 203 K HN 0.278 nan 8.250 nan 0.000 0.443 204 R N 0.280 120.785 120.500 0.008 0.000 2.117 204 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 204 R C 2.366 178.671 176.300 0.008 0.000 1.143 204 R CA 1.438 57.545 56.100 0.012 0.000 0.968 204 R CB -0.277 30.036 30.300 0.021 0.000 0.863 204 R HN 0.262 nan 8.270 nan 0.000 0.444 205 A N -0.098 122.728 122.820 0.010 0.000 1.840 205 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 205 A C 2.153 179.744 177.584 0.011 0.000 1.198 205 A CA 1.920 53.962 52.037 0.008 0.000 0.608 205 A CB -0.618 18.390 19.000 0.013 0.000 0.839 205 A HN 0.481 nan 8.150 nan 0.000 0.443 206 T N -4.829 109.735 114.554 0.016 0.000 3.015 206 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 206 T C 0.262 174.967 174.700 0.007 0.000 1.057 206 T CA 0.902 63.013 62.100 0.019 0.000 1.066 206 T CB -0.137 68.750 68.868 0.032 0.000 0.959 206 T HN 0.381 nan 8.240 nan 0.000 0.488 207 D N 0.206 120.603 120.400 -0.004 0.000 2.800 207 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 207 D C -0.278 176.008 176.300 -0.023 0.000 1.137 207 D CA 0.574 54.564 54.000 -0.017 0.000 0.718 207 D CB -1.555 39.238 40.800 -0.011 0.000 1.084 207 D HN 0.494 nan 8.370 nan 0.000 0.432 208 V N 0.191 120.090 119.914 -0.024 0.000 3.036 208 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 208 V C 0.340 176.399 176.094 -0.059 0.000 1.070 208 V CA -0.649 61.636 62.300 -0.025 0.000 1.056 208 V CB 1.737 33.557 31.823 -0.005 0.000 1.084 208 V HN 0.273 nan 8.190 nan 0.000 0.471 209 M N 4.916 124.485 119.600 -0.052 0.000 2.113 209 M HA 0.339 4.819 4.480 -0.000 0.000 0.352 209 M C 0.197 176.461 176.300 -0.059 0.000 1.170 209 M CA -0.415 54.839 55.300 -0.077 0.000 1.053 209 M CB 0.988 33.559 32.600 -0.048 0.000 1.601 209 M HN 0.604 nan 8.290 nan 0.000 0.459 210 I N 3.184 123.699 120.570 -0.092 0.000 2.333 210 I HA 0.047 4.217 4.170 -0.000 0.000 0.246 210 I C 1.379 177.513 176.117 0.029 0.000 1.106 210 I CA 0.545 61.833 61.300 -0.020 0.000 1.411 210 I CB -1.728 36.278 38.000 0.010 0.000 1.082 210 I HN 0.791 nan 8.210 nan 0.000 0.420 211 A N 0.718 123.559 122.820 0.035 0.000 2.565 211 A HA 0.321 4.641 4.320 -0.000 0.000 0.237 211 A C 1.589 179.193 177.584 0.032 0.000 1.053 211 A CA 0.873 52.947 52.037 0.060 0.000 0.755 211 A CB -0.605 18.431 19.000 0.060 0.000 0.980 211 A HN 0.855 nan 8.150 nan 0.000 0.506 212 G N 1.229 110.049 108.800 0.033 0.000 2.155 212 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 212 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 212 G C 0.197 175.105 174.900 0.013 0.000 0.983 212 G CA 1.091 46.203 45.100 0.020 0.000 0.676 212 G HN 0.913 nan 8.290 nan 0.000 0.528 213 K N -0.524 119.884 120.400 0.012 0.000 2.203 213 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 213 K C 0.083 176.672 176.600 -0.018 0.000 0.944 213 K CA -0.830 55.456 56.287 -0.002 0.000 0.829 213 K CB 2.311 34.809 32.500 -0.003 0.000 1.125 213 K HN -0.022 nan 8.250 nan 0.000 0.430 214 V N 3.212 123.098 119.914 -0.046 0.000 2.339 214 V HA 0.240 4.360 4.120 -0.000 0.000 0.261 214 V C -0.099 175.903 176.094 -0.153 0.000 1.058 214 V CA -0.610 61.644 62.300 -0.078 0.000 0.897 214 V CB 0.492 32.267 31.823 -0.080 0.000 1.052 214 V HN 0.820 nan 8.190 nan 0.000 0.480 215 A N 5.511 128.260 122.820 -0.118 0.000 2.328 215 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 215 A C -0.350 177.105 177.584 -0.214 0.000 1.160 215 A CA -0.324 51.615 52.037 -0.163 0.000 0.818 215 A CB 0.865 19.828 19.000 -0.061 0.000 1.087 215 A HN 0.586 nan 8.150 nan 0.000 0.504 216 V N 3.508 123.215 119.914 -0.346 0.000 2.448 216 V HA 0.417 4.536 4.120 -0.000 0.000 0.295 216 V C -0.472 175.530 176.094 -0.154 0.000 1.025 216 V CA -0.410 61.713 62.300 -0.294 0.000 0.859 216 V CB 1.571 33.102 31.823 -0.487 0.000 0.988 216 V HN 0.631 nan 8.190 nan 0.000 0.431 217 V N 4.537 124.394 119.914 -0.097 0.000 2.407 217 V HA 0.655 4.774 4.120 -0.000 0.000 0.291 217 V C 0.356 176.435 176.094 -0.025 0.000 1.018 217 V CA -0.580 61.692 62.300 -0.046 0.000 0.842 217 V CB 1.823 33.616 31.823 -0.050 0.000 0.996 217 V HN 0.962 nan 8.190 nan 0.000 0.426 218 A N 4.261 127.082 122.820 0.003 0.000 2.302 218 A HA 0.797 5.117 4.320 -0.000 0.000 0.295 218 A C 0.644 178.243 177.584 0.026 0.000 1.235 218 A CA 0.462 52.503 52.037 0.008 0.000 0.876 218 A CB 0.010 19.017 19.000 0.011 0.000 1.133 218 A HN 2.011 nan 8.150 nan 0.000 0.533 219 G N 0.619 109.441 108.800 0.038 0.000 3.067 219 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 219 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 219 G C -0.778 174.187 174.900 0.108 0.000 1.119 219 G CA -0.247 44.889 45.100 0.059 0.000 0.790 219 G HN 1.474 nan 8.290 nan 0.000 0.605 220 Y N 2.761 123.026 120.300 -0.058 0.000 2.672 220 Y HA 0.522 5.072 4.550 -0.000 0.000 0.272 220 Y C 1.261 177.123 175.900 -0.063 0.000 1.055 220 Y CA 0.291 58.342 58.100 -0.082 0.000 1.151 220 Y CB 0.087 38.492 38.460 -0.092 0.000 1.190 220 Y HN 0.917 nan 8.280 nan 0.000 0.574 221 G N -0.039 108.669 108.800 -0.154 0.000 2.666 221 G HA2 0.003 3.963 3.960 -0.000 0.000 0.207 221 G HA3 0.003 3.963 3.960 -0.000 0.000 0.207 221 G C 0.662 175.400 174.900 -0.271 0.000 1.481 221 G CA 0.165 45.160 45.100 -0.175 0.000 1.071 221 G HN 0.224 nan 8.290 nan 0.000 0.572 222 D N -0.875 119.412 120.400 -0.189 0.000 2.117 222 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 222 D C 2.757 178.947 176.300 -0.184 0.000 0.982 222 D CA 0.905 54.778 54.000 -0.212 0.000 0.828 222 D CB -0.211 40.494 40.800 -0.158 0.000 0.967 222 D HN 0.049 nan 8.370 nan 0.000 0.464 223 V N 1.227 121.076 119.914 -0.109 0.000 2.307 223 V HA -0.134 3.985 4.120 -0.000 0.000 0.245 223 V C 2.601 178.646 176.094 -0.080 0.000 1.045 223 V CA 2.013 64.278 62.300 -0.058 0.000 1.024 223 V CB -0.933 30.892 31.823 0.003 0.000 0.651 223 V HN 0.221 nan 8.190 nan 0.000 0.449 224 G N -0.683 108.051 108.800 -0.110 0.000 2.408 224 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 224 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 224 G C 1.676 176.459 174.900 -0.195 0.000 1.150 224 G CA 0.676 45.714 45.100 -0.104 0.000 0.776 224 G HN 0.444 nan 8.290 nan 0.000 0.542 225 K N 0.037 120.204 120.400 -0.389 0.000 2.097 225 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 225 K C 2.709 179.190 176.600 -0.199 0.000 1.049 225 K CA 1.011 57.020 56.287 -0.465 0.000 0.933 225 K CB -0.316 31.857 32.500 -0.546 0.000 0.717 225 K HN 0.269 nan 8.250 nan 0.000 0.442 226 G N 0.622 109.325 108.800 -0.160 0.000 2.404 226 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 226 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 226 G C 1.622 176.505 174.900 -0.028 0.000 1.174 226 G CA 0.997 46.046 45.100 -0.085 0.000 0.780 226 G HN 0.336 nan 8.290 nan 0.000 0.537 227 C N 1.106 120.390 119.300 -0.026 0.000 2.432 227 C HA 0.149 4.608 4.460 -0.000 0.000 0.277 227 C C 3.536 178.537 174.990 0.018 0.000 1.249 227 C CA 0.798 59.821 59.018 0.009 0.000 1.725 227 C CB -1.091 26.654 27.740 0.008 0.000 2.028 227 C HN 0.564 nan 8.230 nan 0.000 0.477 228 A N -0.009 122.800 122.820 -0.018 0.000 1.865 228 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 228 A C 2.167 179.830 177.584 0.131 0.000 1.191 228 A CA 2.112 54.132 52.037 -0.028 0.000 0.623 228 A CB -0.943 17.904 19.000 -0.255 0.000 0.826 228 A HN 0.715 nan 8.150 nan 0.000 0.444 229 Q N -0.819 119.058 119.800 0.130 0.000 2.077 229 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 229 Q C 2.300 178.339 176.000 0.066 0.000 0.989 229 Q CA 1.855 57.739 55.803 0.134 0.000 0.853 229 Q CB -0.363 28.419 28.738 0.072 0.000 0.907 229 Q HN 0.672 nan 8.270 nan 0.000 0.418 230 A N 0.495 123.344 122.820 0.049 0.000 1.845 230 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 230 A C 2.028 179.668 177.584 0.094 0.000 1.195 230 A CA 1.571 53.632 52.037 0.039 0.000 0.616 230 A CB -0.928 18.123 19.000 0.085 0.000 0.832 230 A HN 0.415 nan 8.150 nan 0.000 0.443 231 L N -0.929 120.373 121.223 0.133 0.000 2.079 231 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 231 L C 2.784 179.743 176.870 0.148 0.000 1.081 231 L CA 1.625 56.561 54.840 0.160 0.000 0.752 231 L CB -0.583 41.538 42.059 0.104 0.000 0.896 231 L HN 0.377 nan 8.230 nan 0.000 0.433 232 R N 0.709 121.292 120.500 0.139 0.000 2.096 232 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 232 R C 2.057 178.379 176.300 0.038 0.000 1.127 232 R CA 1.594 57.765 56.100 0.118 0.000 0.968 232 R CB -0.510 29.895 30.300 0.175 0.000 0.861 232 R HN 0.443 nan 8.270 nan 0.000 0.440 233 G N -1.224 107.557 108.800 -0.032 0.000 2.744 233 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 233 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 233 G C 0.738 175.534 174.900 -0.173 0.000 1.143 233 G CA -0.130 44.887 45.100 -0.138 0.000 0.788 233 G HN 0.219 nan 8.290 nan 0.000 0.534 234 F N 0.060 120.024 119.950 0.022 0.000 2.695 234 F HA 0.359 4.886 4.527 -0.000 0.000 0.303 234 F C 1.822 177.629 175.800 0.012 0.000 1.091 234 F CA -0.206 57.804 58.000 0.016 0.000 1.300 234 F CB 0.837 39.848 39.000 0.019 0.000 1.071 234 F HN 0.211 nan 8.300 nan 0.000 0.578 235 G N 0.064 108.965 108.800 0.168 0.000 2.154 235 G HA2 0.038 3.998 3.960 -0.000 0.000 0.186 235 G HA3 0.038 3.998 3.960 -0.000 0.000 0.186 235 G C 0.230 175.178 174.900 0.080 0.000 1.000 235 G CA -0.207 44.954 45.100 0.102 0.000 0.664 235 G HN 0.555 nan 8.290 nan 0.000 0.513 236 A N -0.366 122.511 122.820 0.095 0.000 2.252 236 A HA 0.881 5.201 4.320 -0.000 0.000 0.305 236 A C 0.493 178.108 177.584 0.051 0.000 1.097 236 A CA -0.243 51.833 52.037 0.065 0.000 0.849 236 A CB 0.722 19.767 19.000 0.075 0.000 1.142 236 A HN 0.579 nan 8.150 nan 0.000 0.499 237 R N 0.910 121.427 120.500 0.028 0.000 2.287 237 R HA 0.474 4.814 4.340 -0.000 0.000 0.316 237 R C -1.466 174.852 176.300 0.030 0.000 1.050 237 R CA -0.265 55.851 56.100 0.026 0.000 0.983 237 R CB 0.575 30.876 30.300 0.002 0.000 1.140 237 R HN 0.498 nan 8.270 nan 0.000 0.528 238 V N 6.548 126.522 119.914 0.100 0.000 2.488 238 V HA 0.227 4.347 4.120 -0.000 0.000 0.277 238 V C 0.423 176.561 176.094 0.073 0.000 1.046 238 V CA -0.116 62.240 62.300 0.094 0.000 0.986 238 V CB 1.051 32.989 31.823 0.191 0.000 0.989 238 V HN 0.645 nan 8.190 nan 0.000 0.475 239 I N 6.238 126.786 120.570 -0.036 0.000 2.389 239 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 239 I C -0.346 175.710 176.117 -0.101 0.000 0.999 239 I CA -0.172 61.095 61.300 -0.054 0.000 1.129 239 I CB 1.639 39.592 38.000 -0.077 0.000 1.288 239 I HN 0.453 nan 8.210 nan 0.000 0.444 240 I N 4.836 125.331 120.570 -0.125 0.000 2.460 240 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 240 I C 0.296 176.345 176.117 -0.113 0.000 0.989 240 I CA -0.430 60.778 61.300 -0.154 0.000 1.173 240 I CB 2.137 39.962 38.000 -0.293 0.000 1.338 240 I HN 0.513 nan 8.210 nan 0.000 0.456 241 T N 2.843 117.352 114.554 -0.075 0.000 2.797 241 T HA 0.593 4.942 4.350 -0.000 0.000 0.279 241 T C -0.588 174.095 174.700 -0.029 0.000 0.991 241 T CA -0.510 61.558 62.100 -0.054 0.000 0.979 241 T CB 1.665 70.505 68.868 -0.047 0.000 0.943 241 T HN 0.513 nan 8.240 nan 0.000 0.444 242 E N 2.119 122.303 120.200 -0.027 0.000 2.413 242 E HA 0.423 4.773 4.350 -0.000 0.000 0.277 242 E C 0.383 176.983 176.600 0.001 0.000 0.958 242 E CA -0.626 55.774 56.400 -0.000 0.000 0.779 242 E CB 2.049 31.749 29.700 -0.001 0.000 1.278 242 E HN 0.821 nan 8.360 nan 0.000 0.456 243 I N -2.624 117.955 120.570 0.015 0.000 4.187 243 I HA 0.371 4.541 4.170 -0.000 0.000 0.326 243 I C 0.653 176.779 176.117 0.015 0.000 1.302 243 I CA -0.198 61.110 61.300 0.013 0.000 1.196 243 I CB 0.621 38.632 38.000 0.019 0.000 1.095 243 I HN 0.073 nan 8.210 nan 0.000 0.411 244 D N 3.759 124.173 120.400 0.023 0.000 2.277 244 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 244 D C -1.523 174.787 176.300 0.017 0.000 1.134 244 D CA -1.891 52.123 54.000 0.023 0.000 0.863 244 D CB 2.071 42.892 40.800 0.035 0.000 1.143 244 D HN 0.032 nan 8.370 nan 0.000 0.458 245 P HA -0.026 nan 4.420 nan 0.000 0.222 245 P C 1.741 179.046 177.300 0.008 0.000 1.153 245 P CA 0.546 63.649 63.100 0.004 0.000 0.798 245 P CB 0.708 32.409 31.700 0.001 0.000 0.796 246 I N -0.176 120.404 120.570 0.016 0.000 2.333 246 I HA -0.102 4.068 4.170 -0.000 0.000 0.246 246 I C 2.361 178.505 176.117 0.046 0.000 1.106 246 I CA 0.867 62.180 61.300 0.021 0.000 1.411 246 I CB -0.524 37.485 38.000 0.015 0.000 1.082 246 I HN -0.078 nan 8.210 nan 0.000 0.420 247 N N 0.890 119.629 118.700 0.064 0.000 2.331 247 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 247 N C 1.813 177.401 175.510 0.130 0.000 1.019 247 N CA 1.278 54.414 53.050 0.143 0.000 0.881 247 N CB 0.162 38.733 38.487 0.138 0.000 0.972 247 N HN 0.311 nan 8.380 nan 0.000 0.435 248 A N 0.785 123.619 122.820 0.023 0.000 1.930 248 A HA -0.021 4.298 4.320 -0.000 0.000 0.215 248 A C 2.102 179.640 177.584 -0.076 0.000 1.176 248 A CA 0.500 52.499 52.037 -0.064 0.000 0.632 248 A CB -0.427 18.546 19.000 -0.045 0.000 0.819 248 A HN 0.177 nan 8.150 nan 0.000 0.445 249 L N 0.190 121.400 121.223 -0.023 0.000 2.201 249 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 249 L C 2.450 179.319 176.870 -0.002 0.000 1.105 249 L CA 1.762 56.593 54.840 -0.015 0.000 0.775 249 L CB -0.532 41.526 42.059 -0.001 0.000 0.913 249 L HN 0.478 nan 8.230 nan 0.000 0.440 250 Q N -0.681 119.141 119.800 0.037 0.000 1.993 250 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 250 Q C 2.293 178.334 176.000 0.069 0.000 0.984 250 Q CA 1.658 57.528 55.803 0.111 0.000 0.837 250 Q CB -0.551 28.348 28.738 0.267 0.000 0.902 250 Q HN 0.623 nan 8.270 nan 0.000 0.423 251 A N 1.691 124.391 122.820 -0.200 0.000 1.892 251 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 251 A C 2.414 179.988 177.584 -0.017 0.000 1.188 251 A CA 2.101 53.908 52.037 -0.383 0.000 0.631 251 A CB -1.005 17.327 19.000 -1.112 0.000 0.822 251 A HN 0.429 nan 8.150 nan 0.000 0.447 252 A N -1.208 121.568 122.820 -0.074 0.000 1.908 252 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 252 A C 2.076 179.648 177.584 -0.019 0.000 1.181 252 A CA 1.984 54.002 52.037 -0.032 0.000 0.627 252 A CB -0.484 18.490 19.000 -0.043 0.000 0.818 252 A HN 0.431 nan 8.150 nan 0.000 0.445 253 M N -0.101 119.496 119.600 -0.006 0.000 2.629 253 M HA -0.030 4.449 4.480 -0.000 0.000 0.257 253 M C 0.746 177.045 176.300 -0.001 0.000 1.071 253 M CA 0.916 56.215 55.300 -0.001 0.000 1.077 253 M CB -0.829 31.779 32.600 0.014 0.000 1.423 253 M HN 0.336 nan 8.290 nan 0.000 0.508 254 E N -0.671 119.538 120.200 0.015 0.000 2.476 254 E HA 0.268 4.618 4.350 -0.000 0.000 0.196 254 E C 1.251 177.703 176.600 -0.246 0.000 1.029 254 E CA 0.347 56.729 56.400 -0.030 0.000 0.896 254 E CB 0.244 30.055 29.700 0.184 0.000 1.012 254 E HN 0.555 nan 8.360 nan 0.000 0.475 255 G N 1.139 109.838 108.800 -0.168 0.000 2.143 255 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 255 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 255 G C -0.182 174.581 174.900 -0.229 0.000 0.981 255 G CA 0.100 45.074 45.100 -0.210 0.000 0.665 255 G HN 0.199 nan 8.290 nan 0.000 0.528 256 Y N 0.530 120.778 120.300 -0.086 0.000 2.320 256 Y HA 0.559 5.109 4.550 -0.000 0.000 0.324 256 Y C 0.735 176.566 175.900 -0.115 0.000 1.190 256 Y CA -0.827 57.209 58.100 -0.106 0.000 1.215 256 Y CB 1.023 39.386 38.460 -0.162 0.000 1.221 256 Y HN 0.254 nan 8.280 nan 0.000 0.486 257 E N 1.977 122.224 120.200 0.078 0.000 2.259 257 E HA 0.474 4.824 4.350 -0.000 0.000 0.281 257 E C -1.616 174.965 176.600 -0.031 0.000 1.027 257 E CA -0.510 55.893 56.400 0.004 0.000 0.838 257 E CB 0.800 30.497 29.700 -0.005 0.000 1.066 257 E HN 0.450 nan 8.360 nan 0.000 0.401 258 V N 5.125 125.007 119.914 -0.053 0.000 2.357 258 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 258 V C -0.063 175.998 176.094 -0.055 0.000 1.018 258 V CA -0.446 61.808 62.300 -0.076 0.000 0.841 258 V CB 1.144 32.908 31.823 -0.098 0.000 0.991 258 V HN 0.832 nan 8.190 nan 0.000 0.437 259 T N 1.532 116.053 114.554 -0.055 0.000 2.669 259 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 259 T C 0.054 174.725 174.700 -0.048 0.000 1.019 259 T CA -0.637 61.436 62.100 -0.045 0.000 1.039 259 T CB 1.857 70.701 68.868 -0.040 0.000 1.374 259 T HN 0.682 nan 8.240 nan 0.000 0.523 260 T N -0.714 113.812 114.554 -0.046 0.000 2.922 260 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 260 T C 1.144 175.792 174.700 -0.087 0.000 1.005 260 T CA -0.761 61.307 62.100 -0.054 0.000 1.061 260 T CB 0.861 69.706 68.868 -0.038 0.000 1.007 260 T HN 0.435 nan 8.240 nan 0.000 0.502 261 M N 0.938 120.456 119.600 -0.135 0.000 2.435 261 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 261 M C 0.905 176.998 176.300 -0.346 0.000 1.065 261 M CA 1.422 56.559 55.300 -0.271 0.000 1.076 261 M CB -1.255 31.092 32.600 -0.422 0.000 1.403 261 M HN 0.686 nan 8.290 nan 0.000 0.454 262 D N -0.414 119.880 120.400 -0.178 0.000 2.194 262 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 262 D C 1.894 178.167 176.300 -0.045 0.000 0.964 262 D CA 0.836 54.793 54.000 -0.072 0.000 0.846 262 D CB 0.008 40.812 40.800 0.006 0.000 0.962 262 D HN 0.342 nan 8.370 nan 0.000 0.490 263 E N 0.144 120.317 120.200 -0.046 0.000 2.102 263 E HA 0.160 4.510 4.350 -0.000 0.000 0.190 263 E C 1.965 178.553 176.600 -0.020 0.000 0.971 263 E CA 0.511 56.896 56.400 -0.025 0.000 0.821 263 E CB -0.241 29.445 29.700 -0.024 0.000 0.777 263 E HN 0.143 nan 8.360 nan 0.000 0.460 264 A N 1.072 123.874 122.820 -0.030 0.000 1.929 264 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 264 A C 2.526 180.169 177.584 0.098 0.000 1.176 264 A CA 1.470 53.505 52.037 -0.002 0.000 0.628 264 A CB -1.163 17.820 19.000 -0.028 0.000 0.816 264 A HN 0.500 nan 8.150 nan 0.000 0.444 265 C N 0.277 119.617 119.300 0.067 0.000 2.397 265 C HA -0.151 4.308 4.460 -0.000 0.000 0.282 265 C C 2.128 177.201 174.990 0.138 0.000 1.252 265 C CA 1.321 60.389 59.018 0.083 0.000 1.811 265 C CB -1.349 26.271 27.740 -0.199 0.000 2.027 265 C HN 0.620 nan 8.230 nan 0.000 0.503 266 K N 0.764 121.211 120.400 0.078 0.000 2.379 266 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 266 K C 1.766 178.409 176.600 0.071 0.000 1.031 266 K CA 0.895 57.217 56.287 0.058 0.000 1.037 266 K CB -0.027 32.484 32.500 0.019 0.000 0.824 266 K HN 0.706 nan 8.250 nan 0.000 0.516 267 E N 1.313 121.554 120.200 0.069 0.000 2.434 267 E HA 0.058 4.408 4.350 -0.000 0.000 0.207 267 E C 0.548 177.132 176.600 -0.027 0.000 0.929 267 E CA -0.190 56.221 56.400 0.019 0.000 1.001 267 E CB 0.544 30.238 29.700 -0.010 0.000 1.016 267 E HN 0.261 nan 8.360 nan 0.000 0.502 268 G N 0.257 109.001 108.800 -0.093 0.000 2.539 268 G HA2 0.033 3.992 3.960 -0.000 0.000 0.258 268 G HA3 0.033 3.992 3.960 -0.000 0.000 0.258 268 G C 0.283 175.046 174.900 -0.229 0.000 1.202 268 G CA -0.349 44.504 45.100 -0.412 0.000 0.851 268 G HN 0.134 nan 8.290 nan 0.000 0.556 269 N N -0.691 117.862 118.700 -0.245 0.000 2.257 269 N HA 0.151 4.891 4.740 -0.000 0.000 0.200 269 N C -0.025 175.462 175.510 -0.038 0.000 1.163 269 N CA 0.341 53.364 53.050 -0.045 0.000 0.891 269 N CB 1.083 39.556 38.487 -0.022 0.000 1.067 269 N HN 0.372 nan 8.380 nan 0.000 0.497 270 I N 1.018 121.449 120.570 -0.232 0.000 2.534 270 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 270 I C -1.502 174.431 176.117 -0.305 0.000 1.094 270 I CA -0.549 60.683 61.300 -0.113 0.000 1.055 270 I CB 1.530 39.500 38.000 -0.051 0.000 1.225 270 I HN -0.269 nan 8.210 nan 0.000 0.435 271 F N 5.912 125.856 119.950 -0.009 0.000 2.427 271 F HA 0.632 5.159 4.527 -0.000 0.000 0.346 271 F C -0.027 175.764 175.800 -0.015 0.000 1.120 271 F CA -0.885 57.094 58.000 -0.036 0.000 1.033 271 F CB 1.817 40.767 39.000 -0.082 0.000 1.126 271 F HN -0.032 nan 8.300 nan 0.000 0.462 272 V N 1.528 121.508 119.914 0.109 0.000 2.638 272 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 272 V C -0.413 175.721 176.094 0.067 0.000 1.052 272 V CA -1.025 61.323 62.300 0.081 0.000 0.885 272 V CB 2.139 33.990 31.823 0.047 0.000 0.999 272 V HN 0.776 nan 8.190 nan 0.000 0.424 273 T N -0.787 113.808 114.554 0.068 0.000 2.853 273 T HA 0.301 4.651 4.350 -0.000 0.000 0.317 273 T C 0.671 175.403 174.700 0.054 0.000 1.059 273 T CA 0.071 62.205 62.100 0.056 0.000 0.954 273 T CB 0.812 69.715 68.868 0.058 0.000 0.994 273 T HN 0.847 nan 8.240 nan 0.000 0.479 274 T N 0.114 114.693 114.554 0.043 0.000 3.163 274 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 274 T C 0.744 175.470 174.700 0.044 0.000 1.056 274 T CA -0.362 61.761 62.100 0.039 0.000 0.947 274 T CB -0.323 68.556 68.868 0.018 0.000 1.016 274 T HN 0.567 nan 8.240 nan 0.000 0.554 275 T N 1.085 115.670 114.554 0.051 0.000 2.816 275 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 275 T C 1.208 175.952 174.700 0.073 0.000 0.993 275 T CA -0.196 61.938 62.100 0.057 0.000 0.994 275 T CB 1.124 70.023 68.868 0.051 0.000 1.025 275 T HN 0.350 nan 8.240 nan 0.000 0.529 276 G N -0.682 108.166 108.800 0.080 0.000 3.969 276 G HA2 0.367 4.327 3.960 -0.000 0.000 0.291 276 G HA3 0.367 4.327 3.960 -0.000 0.000 0.291 276 G C 0.050 175.000 174.900 0.083 0.000 1.016 276 G CA -0.186 44.974 45.100 0.100 0.000 0.819 276 G HN 0.825 nan 8.290 nan 0.000 0.493 277 C N 0.881 120.222 119.300 0.068 0.000 2.595 277 C HA 0.810 5.270 4.460 -0.000 0.000 0.338 277 C C 0.936 175.956 174.990 0.049 0.000 1.219 277 C CA -0.527 58.521 59.018 0.051 0.000 1.811 277 C CB 1.093 28.861 27.740 0.047 0.000 2.313 277 C HN 0.471 nan 8.230 nan 0.000 0.499 278 V N 1.658 121.593 119.914 0.036 0.000 3.264 278 V HA 0.472 4.591 4.120 -0.000 0.000 0.304 278 V C -0.085 176.027 176.094 0.030 0.000 1.086 278 V CA -0.055 62.264 62.300 0.032 0.000 1.090 278 V CB 0.519 32.353 31.823 0.019 0.000 1.112 278 V HN 0.970 nan 8.190 nan 0.000 0.472 279 D N 0.282 120.698 120.400 0.027 0.000 2.737 279 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 279 D C 0.430 176.750 176.300 0.034 0.000 1.157 279 D CA 0.779 54.791 54.000 0.020 0.000 0.694 279 D CB -0.605 40.202 40.800 0.011 0.000 1.021 279 D HN 0.545 nan 8.370 nan 0.000 0.420 280 I N -0.528 120.063 120.570 0.036 0.000 2.899 280 I HA 0.070 4.240 4.170 -0.000 0.000 0.257 280 I C 1.382 177.526 176.117 0.046 0.000 1.115 280 I CA 0.627 61.948 61.300 0.035 0.000 1.451 280 I CB 0.187 38.201 38.000 0.024 0.000 1.251 280 I HN 0.132 nan 8.210 nan 0.000 0.456 281 I N 3.413 123.987 120.570 0.007 0.000 2.460 281 I HA 0.214 4.384 4.170 -0.000 0.000 0.277 281 I C -0.670 175.355 176.117 -0.153 0.000 1.057 281 I CA -0.429 60.832 61.300 -0.065 0.000 1.179 281 I CB 1.278 39.107 38.000 -0.285 0.000 1.329 281 I HN -0.057 nan 8.210 nan 0.000 0.478 282 L N 3.636 124.697 121.223 -0.271 0.000 2.416 282 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 282 L C 1.801 178.263 176.870 -0.679 0.000 1.065 282 L CA 0.194 54.740 54.840 -0.490 0.000 0.798 282 L CB 0.835 42.555 42.059 -0.566 0.000 1.267 282 L HN 0.526 nan 8.230 nan 0.000 0.467 283 G N -0.071 108.236 108.800 -0.822 0.000 2.448 283 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 283 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 283 G C 1.443 175.781 174.900 -0.938 0.000 1.127 283 G CA 0.857 45.010 45.100 -1.579 0.000 0.766 283 G HN 0.735 nan 8.290 nan 0.000 0.552 284 R N -0.540 119.567 120.500 -0.654 0.000 2.189 284 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 284 R C 1.902 178.017 176.300 -0.308 0.000 1.092 284 R CA 1.597 57.468 56.100 -0.382 0.000 0.989 284 R CB -0.734 29.374 30.300 -0.319 0.000 0.876 284 R HN 0.544 nan 8.270 nan 0.000 0.457 285 H N -0.587 118.255 119.070 -0.379 0.000 2.329 285 H HA 0.059 4.615 4.556 -0.000 0.000 0.306 285 H C 1.513 176.570 175.328 -0.451 0.000 1.062 285 H CA 1.077 56.866 56.048 -0.432 0.000 1.364 285 H CB -0.108 29.298 29.762 -0.594 0.000 1.409 285 H HN 0.054 nan 8.280 nan 0.000 0.519 286 F N 1.834 121.553 119.950 -0.386 0.000 2.154 286 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 286 F C 2.084 177.760 175.800 -0.206 0.000 1.087 286 F CA 1.425 59.210 58.000 -0.359 0.000 1.274 286 F CB -0.316 38.370 39.000 -0.524 0.000 1.009 286 F HN 0.234 nan 8.300 nan 0.000 0.485 287 E N -0.960 119.231 120.200 -0.015 0.000 2.478 287 E HA -0.190 4.159 4.350 -0.000 0.000 0.198 287 E C 1.738 178.326 176.600 -0.019 0.000 1.046 287 E CA 0.533 56.969 56.400 0.061 0.000 0.870 287 E CB -0.113 29.642 29.700 0.091 0.000 0.818 287 E HN 0.444 nan 8.360 nan 0.000 0.527 288 Q N -0.521 119.238 119.800 -0.069 0.000 2.353 288 Q HA 0.169 4.509 4.340 -0.000 0.000 0.240 288 Q C 0.343 176.277 176.000 -0.111 0.000 0.868 288 Q CA -0.047 55.706 55.803 -0.084 0.000 0.944 288 Q CB 0.617 29.324 28.738 -0.052 0.000 1.104 288 Q HN 0.118 nan 8.270 nan 0.000 0.531 289 M N 1.617 121.146 119.600 -0.118 0.000 2.252 289 M HA 0.012 4.492 4.480 -0.000 0.000 0.321 289 M C 0.177 176.446 176.300 -0.051 0.000 1.070 289 M CA 0.696 55.957 55.300 -0.066 0.000 1.143 289 M CB 0.362 32.880 32.600 -0.137 0.000 1.498 289 M HN -0.036 nan 8.290 nan 0.000 0.445 290 K N 0.866 121.309 120.400 0.073 0.000 2.187 290 K HA 0.036 4.356 4.320 -0.000 0.000 0.247 290 K C -0.406 176.332 176.600 0.230 0.000 1.019 290 K CA -0.492 55.869 56.287 0.123 0.000 0.893 290 K CB 0.144 32.735 32.500 0.152 0.000 1.025 290 K HN 0.508 nan 8.250 nan 0.000 0.500 291 D N 0.941 121.576 120.400 0.391 0.000 2.414 291 D HA -0.048 4.592 4.640 -0.000 0.000 0.242 291 D C -0.331 176.087 176.300 0.198 0.000 1.129 291 D CA 0.504 54.699 54.000 0.325 0.000 0.885 291 D CB 0.284 41.199 40.800 0.191 0.000 1.198 291 D HN 0.462 nan 8.370 nan 0.000 0.437 292 D N 1.310 121.816 120.400 0.177 0.000 2.751 292 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 292 D C -0.828 175.569 176.300 0.162 0.000 1.149 292 D CA 0.981 55.070 54.000 0.148 0.000 0.682 292 D CB -1.180 39.686 40.800 0.109 0.000 1.068 292 D HN 0.515 nan 8.370 nan 0.000 0.429 293 A N 0.701 123.639 122.820 0.196 0.000 2.444 293 A HA 0.369 4.689 4.320 -0.000 0.000 0.273 293 A C 0.899 178.630 177.584 0.245 0.000 1.136 293 A CA -0.173 52.011 52.037 0.246 0.000 0.799 293 A CB 0.215 19.398 19.000 0.305 0.000 1.081 293 A HN 0.371 nan 8.150 nan 0.000 0.509 294 I N 4.151 124.853 120.570 0.220 0.000 2.483 294 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 294 I C -0.390 175.874 176.117 0.246 0.000 1.112 294 I CA 0.172 61.586 61.300 0.191 0.000 1.350 294 I CB 0.335 38.411 38.000 0.127 0.000 1.419 294 I HN 0.285 nan 8.210 nan 0.000 0.523 295 V N 6.912 126.963 119.914 0.228 0.000 2.483 295 V HA 0.488 4.607 4.120 -0.000 0.000 0.295 295 V C 0.137 176.334 176.094 0.171 0.000 1.035 295 V CA -0.439 61.992 62.300 0.219 0.000 0.896 295 V CB 1.493 33.418 31.823 0.170 0.000 0.986 295 V HN 0.986 nan 8.190 nan 0.000 0.447 296 C N 2.848 122.240 119.300 0.152 0.000 3.332 296 C HA 0.864 5.324 4.460 -0.000 0.000 0.329 296 C C -0.915 174.140 174.990 0.107 0.000 1.434 296 C CA -0.958 58.133 59.018 0.122 0.000 1.314 296 C CB 1.482 29.285 27.740 0.104 0.000 1.664 296 C HN 0.819 nan 8.230 nan 0.000 0.457 297 N N -0.730 118.027 118.700 0.096 0.000 2.225 297 N HA 0.692 5.432 4.740 -0.000 0.000 0.298 297 N C -0.655 174.898 175.510 0.071 0.000 1.076 297 N CA -0.634 52.466 53.050 0.084 0.000 0.792 297 N CB 1.932 40.473 38.487 0.089 0.000 1.498 297 N HN 0.943 nan 8.380 nan 0.000 0.474 298 I N 0.555 121.164 120.570 0.064 0.000 4.557 298 I HA 0.464 4.634 4.170 -0.000 0.000 0.333 298 I C 0.444 176.594 176.117 0.055 0.000 1.332 298 I CA -0.252 61.081 61.300 0.055 0.000 1.240 298 I CB 0.245 38.281 38.000 0.061 0.000 1.312 298 I HN 0.630 nan 8.210 nan 0.000 0.457 299 G N -0.360 108.479 108.800 0.065 0.000 2.432 299 G HA2 0.051 4.011 3.960 -0.000 0.000 0.257 299 G HA3 0.051 4.011 3.960 -0.000 0.000 0.257 299 G C 0.403 175.346 174.900 0.072 0.000 1.238 299 G CA 0.072 45.221 45.100 0.081 0.000 0.838 299 G HN 0.373 nan 8.290 nan 0.000 0.547 300 H N 2.086 121.138 119.070 -0.030 0.000 2.394 300 H HA -0.198 4.358 4.556 -0.000 0.000 0.289 300 H C 0.396 175.607 175.328 -0.195 0.000 1.082 300 H CA 1.886 57.841 56.048 -0.155 0.000 1.140 300 H CB -0.316 29.270 29.762 -0.293 0.000 1.390 300 H HN 0.364 nan 8.280 nan 0.000 0.579 301 F N 1.242 121.206 119.950 0.024 0.000 2.384 301 F HA 0.131 4.658 4.527 -0.000 0.000 0.338 301 F C 0.318 176.110 175.800 -0.014 0.000 1.103 301 F CA -0.549 57.425 58.000 -0.044 0.000 1.157 301 F CB 0.605 39.630 39.000 0.041 0.000 1.167 301 F HN 0.334 nan 8.300 nan 0.000 0.529 302 D N 2.543 123.044 120.400 0.170 0.000 2.483 302 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 302 D C 0.371 176.741 176.300 0.117 0.000 1.173 302 D CA -0.114 53.956 54.000 0.118 0.000 0.964 302 D CB 0.734 41.589 40.800 0.091 0.000 1.046 302 D HN 0.410 nan 8.370 nan 0.000 0.517 303 V N -0.794 119.191 119.914 0.117 0.000 3.372 303 V HA 0.153 4.273 4.120 -0.000 0.000 0.304 303 V C 1.139 177.277 176.094 0.073 0.000 1.530 303 V CA -0.188 62.163 62.300 0.084 0.000 1.080 303 V CB -0.026 31.837 31.823 0.066 0.000 0.929 303 V HN 0.329 nan 8.190 nan 0.000 0.455 304 E N 1.541 121.789 120.200 0.081 0.000 2.140 304 E HA 0.248 4.598 4.350 -0.000 0.000 0.191 304 E C 0.525 177.161 176.600 0.060 0.000 0.973 304 E CA 0.393 56.832 56.400 0.065 0.000 0.829 304 E CB 0.440 30.179 29.700 0.066 0.000 0.781 304 E HN 0.604 nan 8.360 nan 0.000 0.466 305 I N 2.992 123.611 120.570 0.083 0.000 2.342 305 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 305 I C -0.126 176.078 176.117 0.145 0.000 1.010 305 I CA -0.628 60.739 61.300 0.111 0.000 1.308 305 I CB 1.058 39.147 38.000 0.148 0.000 1.400 305 I HN -0.144 nan 8.210 nan 0.000 0.488 306 D N 6.596 127.108 120.400 0.187 0.000 2.435 306 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 306 D C 0.682 177.100 176.300 0.196 0.000 1.215 306 D CA 0.045 54.151 54.000 0.177 0.000 0.947 306 D CB 1.030 41.910 40.800 0.134 0.000 1.048 306 D HN 0.247 nan 8.370 nan 0.000 0.512 307 V N 3.944 123.931 119.914 0.121 0.000 2.535 307 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 307 V C 2.081 178.198 176.094 0.038 0.000 1.045 307 V CA 1.111 63.431 62.300 0.034 0.000 1.058 307 V CB -0.228 31.639 31.823 0.075 0.000 0.689 307 V HN 0.383 nan 8.190 nan 0.000 0.461 308 K N -0.184 120.269 120.400 0.088 0.000 2.059 308 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 308 K C 1.699 178.348 176.600 0.080 0.000 1.050 308 K CA 2.275 58.610 56.287 0.080 0.000 0.927 308 K CB -0.745 31.804 32.500 0.082 0.000 0.714 308 K HN 0.617 nan 8.250 nan 0.000 0.447 309 W N 1.340 122.586 121.300 -0.089 0.000 2.315 309 W HA -0.222 4.438 4.660 -0.000 0.000 0.323 309 W C 1.707 178.097 176.519 -0.215 0.000 1.233 309 W CA 1.541 58.814 57.345 -0.120 0.000 1.267 309 W CB -0.379 29.024 29.460 -0.095 0.000 1.160 309 W HN 0.022 nan 8.180 nan 0.000 0.474 310 L N 0.921 122.223 121.223 0.132 0.000 1.997 310 L HA -0.361 3.979 4.340 -0.000 0.000 0.216 310 L C 2.143 178.923 176.870 -0.150 0.000 1.074 310 L CA 1.939 56.640 54.840 -0.231 0.000 0.763 310 L CB -0.935 40.577 42.059 -0.912 0.000 0.890 310 L HN 0.095 nan 8.230 nan 0.000 0.434 311 N N -0.311 118.389 118.700 -0.001 0.000 2.443 311 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 311 N C 1.371 176.859 175.510 -0.035 0.000 1.037 311 N CA 0.998 54.120 53.050 0.121 0.000 0.896 311 N CB -0.003 38.558 38.487 0.123 0.000 0.959 311 N HN 0.532 nan 8.380 nan 0.000 0.442 312 E N -0.819 119.278 120.200 -0.172 0.000 2.447 312 E HA 0.187 4.537 4.350 -0.000 0.000 0.204 312 E C 0.588 176.942 176.600 -0.409 0.000 0.977 312 E CA 0.048 56.301 56.400 -0.244 0.000 0.950 312 E CB 0.347 29.908 29.700 -0.231 0.000 0.975 312 E HN 0.381 nan 8.360 nan 0.000 0.496 313 N N 0.581 118.886 118.700 -0.659 0.000 2.210 313 N HA 0.131 4.871 4.740 -0.000 0.000 0.203 313 N C 0.238 175.476 175.510 -0.454 0.000 1.175 313 N CA -0.034 52.535 53.050 -0.802 0.000 0.894 313 N CB 1.168 38.542 38.487 -1.855 0.000 1.041 313 N HN -0.079 nan 8.380 nan 0.000 0.506 314 A N 1.084 123.747 122.820 -0.263 0.000 2.498 314 A HA 0.158 4.478 4.320 -0.000 0.000 0.239 314 A C 1.496 179.062 177.584 -0.030 0.000 1.068 314 A CA -0.106 51.912 52.037 -0.031 0.000 0.766 314 A CB 0.635 19.769 19.000 0.224 0.000 1.003 314 A HN -0.018 nan 8.150 nan 0.000 0.497 315 V N 1.381 121.297 119.914 0.004 0.000 2.548 315 V HA -0.002 4.118 4.120 -0.000 0.000 0.249 315 V C 1.066 177.157 176.094 -0.005 0.000 1.055 315 V CA 2.171 64.468 62.300 -0.006 0.000 1.065 315 V CB -0.448 31.383 31.823 0.013 0.000 0.681 315 V HN 0.924 nan 8.190 nan 0.000 0.462 316 E N -0.705 119.503 120.200 0.012 0.000 2.392 316 E HA 0.432 4.782 4.350 -0.000 0.000 0.279 316 E C -1.186 175.380 176.600 -0.056 0.000 0.964 316 E CA -0.737 55.651 56.400 -0.019 0.000 0.777 316 E CB 2.172 31.861 29.700 -0.018 0.000 1.249 316 E HN 0.191 nan 8.360 nan 0.000 0.449 317 K N 2.247 122.559 120.400 -0.147 0.000 2.507 317 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 317 K C -2.011 174.428 176.600 -0.268 0.000 0.943 317 K CA -0.573 55.498 56.287 -0.360 0.000 0.808 317 K CB 1.736 33.955 32.500 -0.467 0.000 1.142 317 K HN 0.185 nan 8.250 nan 0.000 0.426 318 V N 4.038 123.791 119.914 -0.268 0.000 2.638 318 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 318 V C -0.656 175.349 176.094 -0.148 0.000 1.052 318 V CA -1.078 61.127 62.300 -0.159 0.000 0.885 318 V CB 1.726 33.495 31.823 -0.091 0.000 0.999 318 V HN 0.920 nan 8.190 nan 0.000 0.424 319 N N 5.117 123.750 118.700 -0.110 0.000 2.401 319 N HA 0.137 4.877 4.740 -0.000 0.000 0.255 319 N C 0.706 176.186 175.510 -0.050 0.000 1.110 319 N CA -0.515 52.488 53.050 -0.079 0.000 0.949 319 N CB 1.073 39.523 38.487 -0.063 0.000 1.110 319 N HN 0.580 nan 8.380 nan 0.000 0.490 320 I N 2.834 123.382 120.570 -0.036 0.000 2.163 320 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 320 I C 1.036 177.141 176.117 -0.019 0.000 1.081 320 I CA 1.657 62.945 61.300 -0.020 0.000 1.353 320 I CB -0.848 37.149 38.000 -0.005 0.000 1.054 320 I HN 0.700 nan 8.210 nan 0.000 0.407 321 K N -0.618 119.769 120.400 -0.022 0.000 2.617 321 K HA 0.430 4.750 4.320 -0.000 0.000 0.293 321 K C -3.057 173.521 176.600 -0.037 0.000 1.034 321 K CA -1.680 54.593 56.287 -0.023 0.000 0.884 321 K CB 0.906 33.396 32.500 -0.016 0.000 1.541 321 K HN -0.359 nan 8.250 nan 0.000 0.409 322 P HA -0.080 nan 4.420 nan 0.000 0.261 322 P C -0.813 176.419 177.300 -0.114 0.000 1.165 322 P CA 0.800 63.857 63.100 -0.072 0.000 0.759 322 P CB 0.212 31.879 31.700 -0.055 0.000 0.772 323 Q N -0.877 118.811 119.800 -0.186 0.000 2.481 323 Q HA -0.152 4.188 4.340 -0.000 0.000 0.272 323 Q C -0.890 175.052 176.000 -0.097 0.000 1.157 323 Q CA 1.047 56.708 55.803 -0.237 0.000 0.935 323 Q CB -1.933 26.607 28.738 -0.329 0.000 1.338 323 Q HN 0.272 nan 8.270 nan 0.000 0.494 324 V N -0.091 119.791 119.914 -0.053 0.000 2.655 324 V HA 0.577 4.697 4.120 -0.000 0.000 0.301 324 V C -0.583 175.511 176.094 -0.000 0.000 1.082 324 V CA -0.950 61.347 62.300 -0.005 0.000 0.899 324 V CB 2.441 34.261 31.823 -0.005 0.000 1.014 324 V HN 0.063 nan 8.190 nan 0.000 0.429 325 D N 2.864 123.289 120.400 0.042 0.000 2.879 325 D HA 0.484 5.124 4.640 -0.000 0.000 0.236 325 D C -0.588 175.751 176.300 0.063 0.000 1.171 325 D CA -0.614 53.378 54.000 -0.014 0.000 0.868 325 D CB 2.957 43.707 40.800 -0.083 0.000 1.598 325 D HN 0.350 nan 8.370 nan 0.000 0.497 326 R N 2.241 122.729 120.500 -0.020 0.000 2.272 326 R HA 0.284 4.624 4.340 -0.000 0.000 0.323 326 R C -0.813 175.506 176.300 0.032 0.000 1.002 326 R CA -0.610 55.534 56.100 0.074 0.000 0.900 326 R CB 0.564 30.890 30.300 0.043 0.000 1.151 326 R HN 0.331 nan 8.270 nan 0.000 0.507 327 Y N 2.011 122.330 120.300 0.031 0.000 2.301 327 Y HA 0.211 4.760 4.550 -0.000 0.000 0.328 327 Y C 0.272 176.195 175.900 0.037 0.000 1.242 327 Y CA -0.659 57.453 58.100 0.019 0.000 1.323 327 Y CB 0.753 39.214 38.460 0.001 0.000 1.266 327 Y HN 0.278 nan 8.280 nan 0.000 0.527 328 L N 4.123 125.453 121.223 0.179 0.000 2.353 328 L HA 0.422 4.762 4.340 -0.000 0.000 0.270 328 L C -1.045 175.898 176.870 0.122 0.000 1.003 328 L CA -0.776 54.138 54.840 0.124 0.000 0.862 328 L CB -0.026 42.072 42.059 0.065 0.000 1.221 328 L HN 0.556 nan 8.230 nan 0.000 0.430 329 L N 4.439 125.753 121.223 0.153 0.000 2.467 329 L HA 0.163 4.502 4.340 -0.000 0.000 0.270 329 L C 1.366 178.306 176.870 0.116 0.000 1.205 329 L CA -0.180 54.749 54.840 0.149 0.000 0.828 329 L CB 0.527 42.711 42.059 0.209 0.000 1.101 329 L HN 0.610 nan 8.230 nan 0.000 0.479 330 K N 1.366 121.820 120.400 0.089 0.000 2.574 330 K HA -0.112 4.208 4.320 -0.000 0.000 0.193 330 K C 0.934 177.593 176.600 0.098 0.000 1.035 330 K CA 0.603 56.930 56.287 0.067 0.000 0.982 330 K CB -0.265 32.259 32.500 0.039 0.000 0.795 330 K HN 0.553 nan 8.250 nan 0.000 0.491 331 N N -0.210 118.582 118.700 0.153 0.000 2.270 331 N HA 0.013 4.753 4.740 -0.000 0.000 0.198 331 N C 1.087 176.747 175.510 0.251 0.000 1.117 331 N CA 0.746 53.925 53.050 0.215 0.000 0.845 331 N CB 0.673 39.309 38.487 0.248 0.000 0.980 331 N HN 0.205 nan 8.380 nan 0.000 0.486 332 G N -0.046 108.837 108.800 0.139 0.000 2.363 332 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.238 332 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.238 332 G C -0.014 174.890 174.900 0.006 0.000 1.062 332 G CA 0.315 45.434 45.100 0.032 0.000 0.629 332 G HN 0.615 nan 8.290 nan 0.000 0.514 333 H N 0.935 120.049 119.070 0.074 0.000 2.790 333 H HA 0.502 5.058 4.556 -0.000 0.000 0.358 333 H C 0.718 176.105 175.328 0.099 0.000 1.103 333 H CA 0.228 56.327 56.048 0.084 0.000 1.426 333 H CB 0.734 30.552 29.762 0.092 0.000 1.424 333 H HN 0.247 nan 8.280 nan 0.000 0.599 334 R N 1.210 121.834 120.500 0.206 0.000 2.598 334 R HA 0.417 4.757 4.340 -0.000 0.000 0.279 334 R C -0.482 175.938 176.300 0.201 0.000 0.984 334 R CA -0.486 55.719 56.100 0.176 0.000 0.999 334 R CB 1.057 31.432 30.300 0.125 0.000 1.114 334 R HN 0.462 nan 8.270 nan 0.000 0.493 335 I N 4.079 124.779 120.570 0.216 0.000 2.478 335 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 335 I C -0.547 175.719 176.117 0.248 0.000 1.042 335 I CA -0.477 60.955 61.300 0.220 0.000 1.067 335 I CB 1.827 39.944 38.000 0.196 0.000 1.233 335 I HN 0.563 nan 8.210 nan 0.000 0.431 336 I N 6.403 127.100 120.570 0.213 0.000 2.297 336 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 336 I C -0.040 176.201 176.117 0.206 0.000 1.033 336 I CA -0.254 61.167 61.300 0.202 0.000 1.253 336 I CB 1.213 39.301 38.000 0.146 0.000 1.396 336 I HN 0.280 nan 8.210 nan 0.000 0.476 337 L N 7.476 128.847 121.223 0.247 0.000 2.325 337 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 337 L C -0.694 176.275 176.870 0.165 0.000 1.054 337 L CA -0.636 54.331 54.840 0.212 0.000 0.804 337 L CB 1.486 43.695 42.059 0.251 0.000 1.200 337 L HN 0.515 nan 8.230 nan 0.000 0.436 338 L N 4.246 125.549 121.223 0.132 0.000 2.329 338 L HA 0.426 4.765 4.340 -0.000 0.000 0.279 338 L C 0.959 177.873 176.870 0.073 0.000 1.014 338 L CA -0.580 54.313 54.840 0.087 0.000 0.814 338 L CB 1.643 43.749 42.059 0.079 0.000 1.257 338 L HN 0.871 nan 8.230 nan 0.000 0.424 339 A N 2.342 125.168 122.820 0.010 0.000 2.771 339 A HA -0.247 4.073 4.320 -0.000 0.000 0.294 339 A C 0.924 178.564 177.584 0.093 0.000 1.500 339 A CA 1.337 53.351 52.037 -0.037 0.000 0.829 339 A CB -1.890 17.130 19.000 0.033 0.000 0.998 339 A HN 0.993 nan 8.150 nan 0.000 0.526 340 E N -3.458 116.808 120.200 0.110 0.000 2.494 340 E HA -0.271 4.079 4.350 -0.000 0.000 0.249 340 E C 1.385 178.113 176.600 0.213 0.000 1.184 340 E CA 1.422 57.941 56.400 0.199 0.000 0.727 340 E CB -1.671 28.195 29.700 0.278 0.000 1.281 340 E HN 2.452 nan 8.360 nan 0.000 0.405 341 G N -0.558 108.346 108.800 0.173 0.000 2.225 341 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 341 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 341 G C 0.377 175.361 174.900 0.140 0.000 0.988 341 G CA 0.486 45.676 45.100 0.150 0.000 0.625 341 G HN 0.231 nan 8.290 nan 0.000 0.527 342 R N -0.273 120.339 120.500 0.186 0.000 2.583 342 R HA 0.477 4.817 4.340 -0.000 0.000 0.268 342 R C 0.500 176.869 176.300 0.114 0.000 1.101 342 R CA -1.000 55.188 56.100 0.148 0.000 1.180 342 R CB 0.228 30.681 30.300 0.256 0.000 1.128 342 R HN 0.177 nan 8.270 nan 0.000 0.568 343 L N 1.685 122.936 121.223 0.046 0.000 2.848 343 L HA -0.149 4.190 4.340 -0.000 0.000 0.286 343 L C 1.619 178.518 176.870 0.049 0.000 1.150 343 L CA 0.765 55.616 54.840 0.019 0.000 0.958 343 L CB -0.153 41.882 42.059 -0.041 0.000 1.322 343 L HN 0.529 nan 8.230 nan 0.000 0.469 344 V N 4.844 124.788 119.914 0.049 0.000 2.591 344 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 344 V C 2.043 178.159 176.094 0.036 0.000 1.053 344 V CA 1.737 64.068 62.300 0.051 0.000 1.068 344 V CB -0.314 31.545 31.823 0.061 0.000 0.689 344 V HN 1.095 nan 8.190 nan 0.000 0.462 345 N N 0.302 119.018 118.700 0.027 0.000 2.142 345 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 345 N C 1.776 177.287 175.510 0.002 0.000 1.023 345 N CA 1.814 54.881 53.050 0.028 0.000 0.852 345 N CB -0.505 38.009 38.487 0.046 0.000 0.998 345 N HN 0.476 nan 8.380 nan 0.000 0.424 346 L N 0.201 121.402 121.223 -0.037 0.000 2.127 346 L HA 0.178 4.518 4.340 -0.000 0.000 0.203 346 L C 2.640 179.524 176.870 0.023 0.000 1.080 346 L CA 1.115 55.929 54.840 -0.045 0.000 0.768 346 L CB -0.501 41.465 42.059 -0.155 0.000 0.924 346 L HN 0.276 nan 8.230 nan 0.000 0.444 347 G N -1.874 106.958 108.800 0.053 0.000 2.484 347 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 347 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 347 G C 1.198 176.098 174.900 -0.001 0.000 1.130 347 G CA 0.714 45.864 45.100 0.083 0.000 0.784 347 G HN 0.435 nan 8.290 nan 0.000 0.543 348 C N -0.295 119.008 119.300 0.005 0.000 3.491 348 C HA 0.792 5.252 4.460 -0.000 0.000 0.298 348 C C 1.155 176.153 174.990 0.015 0.000 1.424 348 C CA -0.018 58.997 59.018 -0.005 0.000 1.772 348 C CB -0.804 26.936 27.740 -0.001 0.000 2.447 348 C HN 0.617 nan 8.230 nan 0.000 0.670 349 A N -0.220 122.614 122.820 0.024 0.000 2.765 349 A HA 0.705 5.025 4.320 -0.000 0.000 0.305 349 A C 0.001 177.606 177.584 0.036 0.000 1.229 349 A CA -0.169 51.889 52.037 0.035 0.000 0.653 349 A CB 0.176 19.202 19.000 0.043 0.000 1.375 349 A HN -0.006 nan 8.150 nan 0.000 0.540 350 M N 0.796 120.423 119.600 0.045 0.000 2.453 350 M HA 0.302 4.782 4.480 -0.000 0.000 0.239 350 M C 1.001 177.321 176.300 0.033 0.000 1.151 350 M CA 1.111 56.439 55.300 0.046 0.000 0.989 350 M CB -0.871 31.766 32.600 0.062 0.000 1.548 350 M HN 1.619 nan 8.290 nan 0.000 0.479 351 G N 0.776 109.586 108.800 0.015 0.000 2.681 351 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 351 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 351 G C -0.597 174.352 174.900 0.081 0.000 1.353 351 G CA -0.638 44.444 45.100 -0.030 0.000 0.872 351 G HN 0.609 nan 8.290 nan 0.000 0.557 352 H N 1.319 120.382 119.070 -0.012 0.000 2.836 352 H HA 0.313 4.869 4.556 -0.000 0.000 0.368 352 H C -1.692 173.641 175.328 0.008 0.000 1.164 352 H CA -0.394 55.654 56.048 -0.001 0.000 1.425 352 H CB 0.317 30.063 29.762 -0.026 0.000 1.414 352 H HN 0.399 nan 8.280 nan 0.000 0.614 353 P HA -0.029 nan 4.420 nan 0.000 0.274 353 P C 0.439 177.796 177.300 0.095 0.000 1.246 353 P CA -0.309 62.860 63.100 0.114 0.000 0.795 353 P CB 0.773 32.540 31.700 0.112 0.000 1.006 354 S N -0.091 115.665 115.700 0.094 0.000 2.399 354 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 354 S C 1.770 176.423 174.600 0.088 0.000 1.022 354 S CA 0.877 59.121 58.200 0.074 0.000 0.983 354 S CB -1.438 61.814 63.200 0.086 0.000 0.803 354 S HN 0.430 nan 8.310 nan 0.000 0.480 355 F N 2.205 122.163 119.950 0.013 0.000 2.134 355 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 355 F C 2.442 178.227 175.800 -0.025 0.000 1.097 355 F CA 1.379 59.393 58.000 0.023 0.000 1.264 355 F CB -0.526 38.487 39.000 0.023 0.000 1.001 355 F HN 0.150 nan 8.300 nan 0.000 0.479 356 V N 0.498 120.413 119.914 0.002 0.000 2.453 356 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 356 V C 2.122 178.080 176.094 -0.227 0.000 1.048 356 V CA 1.562 63.795 62.300 -0.113 0.000 1.049 356 V CB -0.258 31.597 31.823 0.053 0.000 0.672 356 V HN 0.334 nan 8.190 nan 0.000 0.457 357 M N -0.028 119.435 119.600 -0.227 0.000 2.358 357 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 357 M C 2.434 178.437 176.300 -0.496 0.000 1.064 357 M CA 1.894 56.909 55.300 -0.475 0.000 1.093 357 M CB -1.661 30.575 32.600 -0.607 0.000 1.401 357 M HN 0.549 nan 8.290 nan 0.000 0.440 358 S N 0.440 115.959 115.700 -0.303 0.000 2.419 358 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 358 S C 1.689 176.162 174.600 -0.212 0.000 1.016 358 S CA 1.384 59.507 58.200 -0.128 0.000 0.974 358 S CB -0.097 63.104 63.200 0.002 0.000 0.786 358 S HN 0.462 nan 8.310 nan 0.000 0.492 359 N N 1.074 119.492 118.700 -0.469 0.000 2.062 359 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 359 N C 1.983 177.373 175.510 -0.201 0.000 1.042 359 N CA 1.858 54.619 53.050 -0.482 0.000 0.845 359 N CB -0.435 37.745 38.487 -0.512 0.000 1.024 359 N HN 0.376 nan 8.380 nan 0.000 0.424 360 S N 0.347 115.947 115.700 -0.166 0.000 2.353 360 S HA -0.103 4.366 4.470 -0.000 0.000 0.222 360 S C 1.718 176.411 174.600 0.155 0.000 1.035 360 S CA 0.990 59.170 58.200 -0.033 0.000 1.025 360 S CB -0.626 62.521 63.200 -0.089 0.000 0.902 360 S HN 0.238 nan 8.310 nan 0.000 0.440 361 F N 2.241 122.195 119.950 0.006 0.000 2.293 361 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 361 F C 2.722 178.530 175.800 0.013 0.000 1.086 361 F CA 0.333 58.344 58.000 0.018 0.000 1.375 361 F CB -1.914 37.091 39.000 0.009 0.000 1.045 361 F HN 0.174 nan 8.300 nan 0.000 0.516 362 T N -0.259 114.405 114.554 0.184 0.000 2.821 362 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 362 T C 1.986 176.741 174.700 0.092 0.000 1.046 362 T CA 1.060 63.234 62.100 0.123 0.000 1.139 362 T CB -0.187 68.752 68.868 0.118 0.000 0.871 362 T HN 0.217 nan 8.240 nan 0.000 0.454 363 N N 0.827 119.576 118.700 0.083 0.000 2.142 363 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 363 N C 2.101 177.656 175.510 0.076 0.000 1.023 363 N CA 0.897 53.990 53.050 0.072 0.000 0.852 363 N CB -0.155 38.374 38.487 0.071 0.000 0.998 363 N HN 0.328 nan 8.380 nan 0.000 0.424 364 Q N 0.917 120.783 119.800 0.110 0.000 2.030 364 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 364 Q C 2.305 178.327 176.000 0.036 0.000 0.986 364 Q CA 0.885 56.740 55.803 0.085 0.000 0.843 364 Q CB -0.729 28.083 28.738 0.123 0.000 0.904 364 Q HN 0.188 nan 8.270 nan 0.000 0.420 365 V N 0.943 120.880 119.914 0.038 0.000 2.392 365 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 365 V C 2.390 178.464 176.094 -0.034 0.000 1.059 365 V CA 1.723 64.019 62.300 -0.007 0.000 1.051 365 V CB -0.502 31.326 31.823 0.008 0.000 0.658 365 V HN 0.352 nan 8.190 nan 0.000 0.455 366 M N -0.559 119.039 119.600 -0.003 0.000 2.099 366 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 366 M C 2.369 178.660 176.300 -0.015 0.000 1.067 366 M CA 2.077 57.372 55.300 -0.009 0.000 1.124 366 M CB -0.506 32.116 32.600 0.036 0.000 1.353 366 M HN 0.388 nan 8.290 nan 0.000 0.410 367 A N -0.268 122.545 122.820 -0.013 0.000 1.933 367 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 367 A C 2.060 179.602 177.584 -0.070 0.000 1.175 367 A CA 1.334 53.337 52.037 -0.057 0.000 0.628 367 A CB -0.605 18.371 19.000 -0.040 0.000 0.814 367 A HN 0.473 nan 8.150 nan 0.000 0.444 368 Q N -0.528 119.246 119.800 -0.044 0.000 2.124 368 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 368 Q C 2.064 178.062 176.000 -0.004 0.000 0.977 368 Q CA 1.440 57.221 55.803 -0.037 0.000 0.850 368 Q CB -0.333 28.371 28.738 -0.058 0.000 0.901 368 Q HN 0.786 nan 8.270 nan 0.000 0.429 369 I N 0.522 121.066 120.570 -0.043 0.000 2.500 369 I HA -0.186 3.983 4.170 -0.000 0.000 0.252 369 I C 2.235 178.322 176.117 -0.050 0.000 1.142 369 I CA 0.620 61.887 61.300 -0.054 0.000 1.451 369 I CB -0.047 37.846 38.000 -0.179 0.000 1.093 369 I HN 0.012 nan 8.210 nan 0.000 0.430 370 E N 0.668 120.861 120.200 -0.012 0.000 2.017 370 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 370 E C 2.199 178.840 176.600 0.069 0.000 0.997 370 E CA 1.290 57.752 56.400 0.103 0.000 0.804 370 E CB -0.431 29.259 29.700 -0.017 0.000 0.757 370 E HN 0.177 nan 8.360 nan 0.000 0.448 371 L N 0.081 121.245 121.223 -0.098 0.000 2.046 371 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 371 L C 2.192 179.121 176.870 0.099 0.000 1.077 371 L CA 1.461 56.276 54.840 -0.042 0.000 0.747 371 L CB -1.218 40.801 42.059 -0.067 0.000 0.896 371 L HN 0.364 nan 8.230 nan 0.000 0.432 372 W N 0.122 121.364 121.300 -0.096 0.000 2.474 372 W HA -0.188 4.472 4.660 -0.000 0.000 0.319 372 W C 2.265 178.720 176.519 -0.106 0.000 1.165 372 W CA 1.557 58.845 57.345 -0.095 0.000 1.356 372 W CB -0.255 29.137 29.460 -0.114 0.000 1.172 372 W HN 0.066 nan 8.180 nan 0.000 0.478 373 T N 0.312 114.791 114.554 -0.124 0.000 2.570 373 T HA -0.269 4.081 4.350 -0.000 0.000 0.266 373 T C -0.038 174.447 174.700 -0.359 0.000 1.071 373 T CA 1.685 63.574 62.100 -0.351 0.000 1.172 373 T CB -0.781 67.778 68.868 -0.516 0.000 0.864 373 T HN 0.171 nan 8.240 nan 0.000 0.421 374 H N 1.124 120.199 119.070 0.008 0.000 2.638 374 H HA 0.228 4.784 4.556 -0.000 0.000 0.242 374 H C -1.670 173.692 175.328 0.057 0.000 1.610 374 H CA -2.140 53.923 56.048 0.024 0.000 1.275 374 H CB 0.832 30.644 29.762 0.083 0.000 1.583 374 H HN 0.307 nan 8.280 nan 0.000 0.556 375 P HA -0.186 nan 4.420 nan 0.000 0.210 375 P C 0.833 178.167 177.300 0.058 0.000 1.191 375 P CA 1.065 64.173 63.100 0.013 0.000 0.917 375 P CB 0.440 32.067 31.700 -0.121 0.000 0.778 376 D N -0.255 120.147 120.400 0.003 0.000 2.417 376 D HA -0.169 4.470 4.640 -0.000 0.000 0.225 376 D C 1.781 178.054 176.300 -0.045 0.000 0.983 376 D CA 0.799 54.789 54.000 -0.016 0.000 0.949 376 D CB -0.219 40.561 40.800 -0.034 0.000 0.879 376 D HN 0.375 nan 8.370 nan 0.000 0.520 377 K N -0.037 120.339 120.400 -0.039 0.000 2.305 377 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 377 K C -0.268 176.031 176.600 -0.502 0.000 1.047 377 K CA 0.460 56.592 56.287 -0.257 0.000 0.976 377 K CB 0.321 32.656 32.500 -0.276 0.000 0.765 377 K HN 0.067 nan 8.250 nan 0.000 0.474 378 Y N 1.414 121.651 120.300 -0.105 0.000 2.426 378 Y HA 0.335 4.885 4.550 -0.000 0.000 0.325 378 Y C -2.349 173.535 175.900 -0.028 0.000 0.989 378 Y CA -2.920 55.058 58.100 -0.203 0.000 1.284 378 Y CB 1.308 39.684 38.460 -0.140 0.000 1.104 378 Y HN 0.059 nan 8.280 nan 0.000 0.481 379 P HA 0.042 nan 4.420 nan 0.000 0.273 379 P C -0.319 177.153 177.300 0.287 0.000 1.250 379 P CA -0.394 62.805 63.100 0.165 0.000 0.793 379 P CB 0.747 32.520 31.700 0.122 0.000 1.011 380 V N 0.603 120.610 119.914 0.156 0.000 2.599 380 V HA 0.445 4.565 4.120 -0.000 0.000 0.300 380 V C 1.013 177.128 176.094 0.036 0.000 1.034 380 V CA 1.423 63.784 62.300 0.101 0.000 1.115 380 V CB -0.628 31.232 31.823 0.060 0.000 0.934 380 V HN 1.027 nan 8.190 nan 0.000 0.485 381 G N 2.928 111.666 108.800 -0.103 0.000 2.321 381 G HA2 0.251 4.211 3.960 -0.000 0.000 0.339 381 G HA3 0.251 4.211 3.960 -0.000 0.000 0.339 381 G C -1.152 173.371 174.900 -0.628 0.000 1.518 381 G CA -0.291 44.627 45.100 -0.303 0.000 0.994 381 G HN 1.324 nan 8.290 nan 0.000 0.668 382 V N 0.677 120.224 119.914 -0.612 0.000 2.461 382 V HA 0.804 4.924 4.120 -0.000 0.000 0.275 382 V C 0.116 175.758 176.094 -0.754 0.000 1.047 382 V CA -0.148 61.749 62.300 -0.671 0.000 0.955 382 V CB 0.136 31.447 31.823 -0.854 0.000 0.988 382 V HN 0.913 nan 8.190 nan 0.000 0.471 383 H N 5.273 124.191 119.070 -0.254 0.000 2.771 383 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 383 H C -1.051 174.142 175.328 -0.225 0.000 1.172 383 H CA -0.542 55.380 56.048 -0.210 0.000 1.186 383 H CB 1.467 31.298 29.762 0.116 0.000 1.790 383 H HN 0.632 nan 8.280 nan 0.000 0.556 384 F N 0.296 120.417 119.950 0.285 0.000 2.450 384 F HA 0.312 4.839 4.527 -0.000 0.000 0.328 384 F C -0.255 175.662 175.800 0.195 0.000 1.068 384 F CA -1.014 57.104 58.000 0.196 0.000 1.007 384 F CB 0.594 39.699 39.000 0.175 0.000 1.251 384 F HN 0.184 nan 8.300 nan 0.000 0.492 385 L N 4.252 125.691 121.223 0.359 0.000 2.305 385 L HA 0.418 4.757 4.340 -0.000 0.000 0.281 385 L C -1.955 175.041 176.870 0.210 0.000 1.085 385 L CA -2.344 52.642 54.840 0.244 0.000 0.813 385 L CB -0.126 42.032 42.059 0.166 0.000 1.157 385 L HN 0.326 nan 8.230 nan 0.000 0.436 386 P HA -0.095 nan 4.420 nan 0.000 0.264 386 P C 0.376 177.738 177.300 0.104 0.000 1.173 386 P CA 0.120 63.300 63.100 0.133 0.000 0.761 386 P CB 0.626 32.388 31.700 0.104 0.000 0.794 387 K N 2.365 122.818 120.400 0.089 0.000 2.063 387 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 387 K C 1.891 178.523 176.600 0.053 0.000 1.048 387 K CA 1.397 57.730 56.287 0.076 0.000 0.928 387 K CB -0.119 32.436 32.500 0.092 0.000 0.713 387 K HN 0.120 nan 8.250 nan 0.000 0.442 388 K N 0.969 121.391 120.400 0.036 0.000 2.173 388 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 388 K C 1.874 178.497 176.600 0.038 0.000 1.046 388 K CA 1.286 57.583 56.287 0.016 0.000 0.929 388 K CB -0.332 32.172 32.500 0.007 0.000 0.720 388 K HN 0.262 nan 8.250 nan 0.000 0.453 389 L N -0.538 120.719 121.223 0.057 0.000 2.068 389 L HA -0.149 4.191 4.340 -0.000 0.000 0.204 389 L C 1.941 178.837 176.870 0.044 0.000 1.076 389 L CA 1.212 56.090 54.840 0.065 0.000 0.753 389 L CB -0.465 41.645 42.059 0.086 0.000 0.910 389 L HN 0.121 nan 8.230 nan 0.000 0.439 390 D N 0.341 120.763 120.400 0.037 0.000 2.127 390 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 390 D C 2.087 178.371 176.300 -0.026 0.000 1.000 390 D CA 1.614 55.611 54.000 -0.005 0.000 0.839 390 D CB 0.091 40.882 40.800 -0.015 0.000 0.955 390 D HN 0.241 nan 8.370 nan 0.000 0.446 391 E N -0.366 119.841 120.200 0.010 0.000 2.118 391 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 391 E C 2.054 178.683 176.600 0.047 0.000 0.992 391 E CA 0.879 57.306 56.400 0.045 0.000 0.804 391 E CB -0.125 29.633 29.700 0.096 0.000 0.741 391 E HN 0.316 nan 8.360 nan 0.000 0.458 392 A N 0.743 123.589 122.820 0.044 0.000 1.902 392 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 392 A C 2.475 180.091 177.584 0.054 0.000 1.181 392 A CA 1.052 53.121 52.037 0.054 0.000 0.623 392 A CB -0.598 18.438 19.000 0.061 0.000 0.818 392 A HN 0.121 nan 8.150 nan 0.000 0.443 393 V N -0.122 119.811 119.914 0.031 0.000 2.287 393 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 393 V C 3.051 179.175 176.094 0.049 0.000 1.053 393 V CA 2.095 64.415 62.300 0.033 0.000 1.027 393 V CB -1.195 30.597 31.823 -0.052 0.000 0.646 393 V HN 0.637 nan 8.190 nan 0.000 0.447 394 A N -0.820 121.963 122.820 -0.062 0.000 1.841 394 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 394 A C 2.296 179.922 177.584 0.070 0.000 1.195 394 A CA 1.686 53.669 52.037 -0.089 0.000 0.611 394 A CB -0.639 18.279 19.000 -0.138 0.000 0.835 394 A HN 0.476 nan 8.150 nan 0.000 0.443 395 E N 0.121 120.364 120.200 0.072 0.000 2.187 395 E HA -0.224 4.125 4.350 -0.000 0.000 0.199 395 E C 2.061 178.700 176.600 0.065 0.000 1.004 395 E CA 1.238 57.687 56.400 0.081 0.000 0.813 395 E CB -0.278 29.473 29.700 0.084 0.000 0.736 395 E HN 0.517 nan 8.360 nan 0.000 0.468 396 A N -0.335 122.523 122.820 0.062 0.000 2.121 396 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 396 A C 1.260 178.720 177.584 -0.207 0.000 1.154 396 A CA 1.240 53.240 52.037 -0.062 0.000 0.679 396 A CB -0.429 18.510 19.000 -0.102 0.000 0.795 396 A HN 0.250 nan 8.150 nan 0.000 0.458 397 H N -1.840 117.219 119.070 -0.019 0.000 2.705 397 H HA 0.253 4.808 4.556 -0.000 0.000 0.269 397 H C 1.257 176.679 175.328 0.157 0.000 0.998 397 H CA -0.106 55.968 56.048 0.043 0.000 1.193 397 H CB 0.288 29.972 29.762 -0.130 0.000 1.485 397 H HN 0.272 nan 8.280 nan 0.000 0.521 398 L N 0.293 121.623 121.223 0.179 0.000 2.131 398 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 398 L C 2.462 179.389 176.870 0.095 0.000 1.092 398 L CA 1.644 56.565 54.840 0.134 0.000 0.759 398 L CB -1.173 40.941 42.059 0.091 0.000 0.903 398 L HN 0.424 nan 8.230 nan 0.000 0.435 399 G N -0.528 108.315 108.800 0.071 0.000 2.480 399 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.216 399 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.216 399 G C 1.767 176.696 174.900 0.047 0.000 1.200 399 G CA 0.984 46.109 45.100 0.042 0.000 0.782 399 G HN 0.349 nan 8.290 nan 0.000 0.554 400 K N 0.082 120.528 120.400 0.078 0.000 2.074 400 K HA 0.042 4.362 4.320 -0.000 0.000 0.209 400 K C 2.307 178.918 176.600 0.018 0.000 1.048 400 K CA 0.970 57.299 56.287 0.070 0.000 0.926 400 K CB -0.342 32.253 32.500 0.159 0.000 0.713 400 K HN 0.316 nan 8.250 nan 0.000 0.444 401 L N 0.359 121.596 121.223 0.023 0.000 2.610 401 L HA 0.023 4.363 4.340 -0.000 0.000 0.232 401 L C 0.210 177.069 176.870 -0.019 0.000 1.149 401 L CA 0.369 55.181 54.840 -0.047 0.000 0.872 401 L CB -0.675 41.359 42.059 -0.041 0.000 0.992 401 L HN 0.409 nan 8.230 nan 0.000 0.447 402 N N -0.839 117.864 118.700 0.005 0.000 2.725 402 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 402 N C -0.273 175.240 175.510 0.006 0.000 1.103 402 N CA 0.165 53.217 53.050 0.003 0.000 0.707 402 N CB -0.848 37.634 38.487 -0.009 0.000 1.043 402 N HN 0.001 nan 8.380 nan 0.000 0.553 403 V N 0.648 120.574 119.914 0.019 0.000 2.637 403 V HA 0.061 4.180 4.120 -0.000 0.000 0.296 403 V C 0.848 176.953 176.094 0.019 0.000 1.046 403 V CA 0.405 62.718 62.300 0.022 0.000 1.066 403 V CB 1.391 33.240 31.823 0.043 0.000 0.968 403 V HN 0.087 nan 8.190 nan 0.000 0.483 404 K N 4.826 125.232 120.400 0.010 0.000 2.414 404 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 404 K C -0.690 175.911 176.600 0.001 0.000 1.037 404 K CA -0.700 55.590 56.287 0.006 0.000 0.980 404 K CB 1.286 33.786 32.500 0.000 0.000 1.280 404 K HN 0.403 nan 8.250 nan 0.000 0.451 405 L N 2.000 123.225 121.223 0.004 0.000 2.452 405 L HA 0.148 4.488 4.340 -0.000 0.000 0.267 405 L C -0.055 176.800 176.870 -0.024 0.000 1.188 405 L CA 0.764 55.597 54.840 -0.012 0.000 0.821 405 L CB 1.039 43.098 42.059 0.000 0.000 1.102 405 L HN 0.499 nan 8.230 nan 0.000 0.470 406 T N 3.992 118.514 114.554 -0.054 0.000 2.875 406 T HA 0.286 4.636 4.350 -0.000 0.000 0.284 406 T C -0.292 174.373 174.700 -0.059 0.000 0.995 406 T CA -0.664 61.405 62.100 -0.052 0.000 1.060 406 T CB 0.976 69.805 68.868 -0.064 0.000 0.967 406 T HN 0.400 nan 8.240 nan 0.000 0.476 407 K N 3.383 123.769 120.400 -0.023 0.000 2.316 407 K HA 0.290 4.610 4.320 -0.000 0.000 0.267 407 K C -0.533 176.071 176.600 0.007 0.000 1.025 407 K CA -0.756 55.535 56.287 0.006 0.000 0.896 407 K CB 0.629 33.147 32.500 0.030 0.000 1.124 407 K HN 0.341 nan 8.250 nan 0.000 0.451 408 L N 3.391 124.625 121.223 0.017 0.000 2.529 408 L HA -0.020 4.319 4.340 -0.000 0.000 0.287 408 L C 0.528 177.422 176.870 0.039 0.000 1.241 408 L CA 1.002 55.859 54.840 0.027 0.000 0.857 408 L CB 0.599 42.704 42.059 0.076 0.000 1.113 408 L HN 0.716 nan 8.230 nan 0.000 0.504 409 T N 0.315 114.883 114.554 0.024 0.000 2.881 409 T HA 0.200 4.550 4.350 -0.000 0.000 0.278 409 T C 1.000 175.722 174.700 0.036 0.000 0.982 409 T CA -0.784 61.330 62.100 0.023 0.000 0.989 409 T CB 0.976 69.848 68.868 0.007 0.000 1.058 409 T HN 0.524 nan 8.240 nan 0.000 0.529 410 E N 0.888 121.107 120.200 0.033 0.000 2.049 410 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 410 E C 1.927 178.555 176.600 0.046 0.000 1.007 410 E CA 1.638 58.061 56.400 0.038 0.000 0.809 410 E CB -0.259 29.458 29.700 0.029 0.000 0.749 410 E HN 0.771 nan 8.360 nan 0.000 0.450 411 K N 0.147 120.570 120.400 0.039 0.000 2.211 411 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 411 K C 2.189 178.828 176.600 0.066 0.000 1.050 411 K CA 1.009 57.327 56.287 0.051 0.000 0.945 411 K CB 0.037 32.555 32.500 0.031 0.000 0.732 411 K HN 0.098 nan 8.250 nan 0.000 0.451 412 Q N -0.318 119.505 119.800 0.038 0.000 2.062 412 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 412 Q C 2.049 178.106 176.000 0.095 0.000 0.967 412 Q CA 1.203 57.023 55.803 0.029 0.000 0.832 412 Q CB -0.020 28.715 28.738 -0.006 0.000 0.899 412 Q HN 0.423 nan 8.270 nan 0.000 0.442 413 A N 0.696 123.570 122.820 0.091 0.000 1.902 413 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 413 A C 1.973 179.623 177.584 0.110 0.000 1.181 413 A CA 1.256 53.358 52.037 0.109 0.000 0.623 413 A CB -0.447 18.612 19.000 0.098 0.000 0.818 413 A HN 0.339 nan 8.150 nan 0.000 0.443 414 Q N -1.550 118.311 119.800 0.102 0.000 1.967 414 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 414 Q C 2.057 178.129 176.000 0.120 0.000 0.985 414 Q CA 2.013 57.871 55.803 0.091 0.000 0.839 414 Q CB -0.612 28.173 28.738 0.078 0.000 0.906 414 Q HN 0.835 nan 8.270 nan 0.000 0.423 415 Y N 1.445 121.753 120.300 0.014 0.000 2.062 415 Y HA -0.315 4.235 4.550 -0.000 0.000 0.276 415 Y C 2.104 178.011 175.900 0.012 0.000 1.189 415 Y CA 1.747 59.853 58.100 0.011 0.000 1.130 415 Y CB -0.390 38.075 38.460 0.009 0.000 0.959 415 Y HN 0.058 nan 8.280 nan 0.000 0.499 416 L N -0.436 120.971 121.223 0.306 0.000 2.083 416 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 416 L C 1.726 178.629 176.870 0.055 0.000 1.083 416 L CA 1.298 56.246 54.840 0.180 0.000 0.752 416 L CB -0.945 41.223 42.059 0.182 0.000 0.899 416 L HN 0.658 nan 8.230 nan 0.000 0.433 417 G N 0.861 109.695 108.800 0.056 0.000 2.203 417 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 417 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 417 G C -0.007 174.912 174.900 0.032 0.000 1.058 417 G CA 0.370 45.485 45.100 0.025 0.000 0.781 417 G HN 0.387 nan 8.290 nan 0.000 0.496 418 M N -1.960 117.673 119.600 0.055 0.000 2.433 418 M HA 0.727 5.207 4.480 -0.000 0.000 0.290 418 M C -3.135 173.195 176.300 0.050 0.000 1.173 418 M CA -2.468 52.860 55.300 0.047 0.000 0.905 418 M CB 2.001 34.650 32.600 0.082 0.000 1.692 418 M HN -0.108 nan 8.290 nan 0.000 0.462 419 P HA 0.231 nan 4.420 nan 0.000 0.267 419 P C 0.791 178.105 177.300 0.023 0.000 1.205 419 P CA -0.122 62.969 63.100 -0.015 0.000 0.765 419 P CB 0.489 32.147 31.700 -0.071 0.000 0.828 420 I N 1.342 121.963 120.570 0.086 0.000 2.285 420 I HA -0.352 3.818 4.170 -0.000 0.000 0.253 420 I C 1.116 177.395 176.117 0.269 0.000 1.104 420 I CA 1.708 63.116 61.300 0.180 0.000 1.372 420 I CB -0.368 37.699 38.000 0.113 0.000 1.057 420 I HN 0.457 nan 8.210 nan 0.000 0.431 421 N N -0.323 118.395 118.700 0.030 0.000 2.266 421 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 421 N C 1.018 176.221 175.510 -0.511 0.000 1.211 421 N CA 0.430 53.424 53.050 -0.094 0.000 0.881 421 N CB -0.112 38.378 38.487 0.005 0.000 1.153 421 N HN 0.220 nan 8.380 nan 0.000 0.489 422 G N 2.516 111.094 108.800 -0.370 0.000 2.825 422 G HA2 0.083 4.042 3.960 -0.000 0.000 0.241 422 G HA3 0.083 4.042 3.960 -0.000 0.000 0.241 422 G C -2.471 172.058 174.900 -0.617 0.000 1.239 422 G CA -0.336 44.554 45.100 -0.350 0.000 0.859 422 G HN -0.020 nan 8.290 nan 0.000 0.598 423 P HA 0.009 nan 4.420 nan 0.000 0.258 423 P C -0.044 177.081 177.300 -0.291 0.000 1.172 423 P CA 0.277 63.203 63.100 -0.290 0.000 0.762 423 P CB 0.095 31.738 31.700 -0.096 0.000 0.764 424 F N 2.064 122.027 119.950 0.022 0.000 2.797 424 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 424 F C 1.287 177.015 175.800 -0.120 0.000 1.130 424 F CA 0.893 58.876 58.000 -0.027 0.000 1.387 424 F CB -0.054 38.941 39.000 -0.008 0.000 1.107 424 F HN 0.066 nan 8.300 nan 0.000 0.577 425 K N 0.495 120.907 120.400 0.020 0.000 2.477 425 K HA 0.397 4.716 4.320 -0.000 0.000 0.255 425 K C -2.745 173.795 176.600 -0.100 0.000 0.952 425 K CA -1.886 54.289 56.287 -0.185 0.000 0.826 425 K CB 1.985 34.270 32.500 -0.359 0.000 1.331 425 K HN -0.255 nan 8.250 nan 0.000 0.437 426 P HA 0.125 nan 4.420 nan 0.000 0.274 426 P C -0.011 177.250 177.300 -0.065 0.000 1.246 426 P CA -0.139 62.896 63.100 -0.108 0.000 0.795 426 P CB 0.841 32.397 31.700 -0.241 0.000 1.006 427 D N -0.033 120.389 120.400 0.037 0.000 2.084 427 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 427 D C 1.679 178.020 176.300 0.069 0.000 0.990 427 D CA 1.514 55.566 54.000 0.087 0.000 0.826 427 D CB -0.704 40.170 40.800 0.123 0.000 0.971 427 D HN 0.646 nan 8.370 nan 0.000 0.453 428 H N -0.475 118.648 119.070 0.088 0.000 2.566 428 H HA -0.138 4.417 4.556 -0.000 0.000 0.285 428 H C 0.179 175.552 175.328 0.075 0.000 1.041 428 H CA 0.051 56.136 56.048 0.061 0.000 1.207 428 H CB -1.139 28.649 29.762 0.043 0.000 1.353 428 H HN 0.136 nan 8.280 nan 0.000 0.604 429 Y N 2.629 122.692 120.300 -0.396 0.000 2.511 429 Y HA 0.057 4.607 4.550 -0.000 0.000 0.332 429 Y C 1.139 176.971 175.900 -0.113 0.000 1.177 429 Y CA -0.065 57.834 58.100 -0.334 0.000 1.422 429 Y CB 0.537 38.730 38.460 -0.446 0.000 1.271 429 Y HN 0.030 nan 8.280 nan 0.000 0.550 430 R N 4.066 124.170 120.500 -0.660 0.000 2.359 430 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 430 R C -0.600 175.521 176.300 -0.298 0.000 0.913 430 R CA -0.230 55.660 56.100 -0.351 0.000 1.075 430 R CB -0.203 29.932 30.300 -0.275 0.000 1.087 430 R HN 0.793 nan 8.270 nan 0.000 0.515 431 Y N 0.000 119.898 120.300 -0.670 0.000 2.660 431 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 431 Y CA 0.000 57.996 58.100 -0.173 0.000 1.940 431 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758