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 2dzz_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSTDXXXXXX XXXXGRCWLF AATNQLRLNV LSELNLKEFE DATA SEQUENCE LSQAYLFFYD KLEKANYFLD QIVSSADQDI DSRLVQYLLA APTEDGGQYS DATA SEQUENCE MFLNLVKKYG LIPKDLYGDL PYSTTASRKW NSLLTTKLRE FAETLRTALK DATA SEQUENCE ERSADDSIIV TLREQMQREI FRLMSLFMDI PPVQPNEQFT WEYVDKDKKI DATA SEQUENCE HTIKSTPLEF ASKYAKLDPS TPVSLINDPR HPYGKLIKID RLGNVLGGDA DATA SEQUENCE VIYLNVDNET LSKLVVKRLQ NNKAVFFGSH TPKFMDKKTG VMDIELWNYP DATA SEQUENCE AIGYNLPQQK ASRIRYHESL MTHAMLITGC HVDETSKLPL RYRVEVSWGK DATA SEQUENCE DSGKDGLYVM TQKYFEEYCF QIVVDINELP KELASKFTSG KEEPIVLPIW DATA SEQUENCE DPMGALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.803 175.800 0.005 0.000 0.967 -3 F CA 0.000 58.002 58.000 0.004 0.000 1.383 -3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -2 Q N 0.942 120.648 119.800 -0.157 0.000 2.124 -2 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 -2 Q C 2.164 178.040 176.000 -0.207 0.000 0.977 -2 Q CA 1.710 57.364 55.803 -0.248 0.000 0.850 -2 Q CB -0.512 28.193 28.738 -0.055 0.000 0.901 -2 Q HN 0.633 nan 8.270 nan 0.000 0.429 -1 G N 0.929 109.662 108.800 -0.112 0.000 2.433 -1 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 -1 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 -1 G C 1.517 176.358 174.900 -0.098 0.000 1.186 -1 G CA 0.818 45.873 45.100 -0.075 0.000 0.779 -1 G HN 0.420 nan 8.290 nan 0.000 0.543 0 A N -0.111 122.640 122.820 -0.114 0.000 1.972 0 A HA 0.059 4.379 4.320 0.000 0.000 0.219 0 A C 2.317 179.805 177.584 -0.159 0.000 1.169 0 A CA 2.109 54.087 52.037 -0.098 0.000 0.635 0 A CB -0.314 18.659 19.000 -0.045 0.000 0.810 0 A HN 0.370 nan 8.150 nan 0.000 0.446 1 M N 0.206 119.614 119.600 -0.321 0.000 2.077 1 M HA -0.038 4.442 4.480 0.000 0.000 0.261 1 M C 2.470 178.658 176.300 -0.188 0.000 1.070 1 M CA 2.134 57.227 55.300 -0.346 0.000 1.125 1 M CB -0.692 31.532 32.600 -0.625 0.000 1.339 1 M HN 0.455 nan 8.290 nan 0.000 0.409 2 S N -1.484 114.119 115.700 -0.161 0.000 2.419 2 S HA -0.105 4.365 4.470 0.000 0.000 0.233 2 S C 1.989 176.565 174.600 -0.039 0.000 1.016 2 S CA 1.915 60.066 58.200 -0.082 0.000 0.974 2 S CB -0.750 62.413 63.200 -0.062 0.000 0.786 2 S HN 0.524 nan 8.310 nan 0.000 0.492 3 S N 1.058 116.731 115.700 -0.045 0.000 2.562 3 S HA 0.197 4.667 4.470 0.000 0.000 0.221 3 S C 0.838 175.436 174.600 -0.003 0.000 0.975 3 S CA -0.114 58.078 58.200 -0.012 0.000 0.918 3 S CB 0.107 63.299 63.200 -0.014 0.000 0.772 3 S HN 0.500 nan 8.310 nan 0.000 0.531 4 S N 1.726 117.412 115.700 -0.024 0.000 2.652 4 S HA 0.363 4.833 4.470 0.000 0.000 0.270 4 S C 0.095 174.696 174.600 0.001 0.000 1.243 4 S CA -0.530 57.662 58.200 -0.013 0.000 0.999 4 S CB 0.451 63.632 63.200 -0.032 0.000 0.973 4 S HN 0.149 nan 8.310 nan 0.000 0.544 5 I N 2.509 123.086 120.570 0.011 0.000 2.436 5 I HA 0.133 4.303 4.170 0.000 0.000 0.289 5 I C 0.265 176.363 176.117 -0.030 0.000 1.083 5 I CA -0.038 61.272 61.300 0.017 0.000 1.372 5 I CB 0.072 38.093 38.000 0.035 0.000 1.408 5 I HN 0.632 nan 8.210 nan 0.000 0.516 6 D N 5.918 126.270 120.400 -0.080 0.000 2.280 6 D HA 0.332 4.972 4.640 0.000 0.000 0.236 6 D C 1.283 177.490 176.300 -0.156 0.000 1.082 6 D CA -0.475 53.452 54.000 -0.121 0.000 0.834 6 D CB 1.121 41.825 40.800 -0.160 0.000 1.100 6 D HN 0.408 nan 8.370 nan 0.000 0.486 7 I N 2.254 122.759 120.570 -0.108 0.000 2.286 7 I HA -0.210 3.960 4.170 0.000 0.000 0.248 7 I C 2.211 178.242 176.117 -0.143 0.000 1.115 7 I CA 0.677 61.918 61.300 -0.099 0.000 1.392 7 I CB -0.216 37.749 38.000 -0.058 0.000 1.065 7 I HN 0.435 nan 8.210 nan 0.000 0.418 8 S N 0.898 116.501 115.700 -0.161 0.000 2.368 8 S HA -0.179 4.291 4.470 0.000 0.000 0.224 8 S C 2.046 176.458 174.600 -0.312 0.000 1.029 8 S CA 1.278 59.367 58.200 -0.185 0.000 0.988 8 S CB -0.069 63.038 63.200 -0.154 0.000 0.838 8 S HN 0.328 nan 8.310 nan 0.000 0.462 9 K N 1.102 121.234 120.400 -0.447 0.000 2.032 9 K HA -0.085 4.235 4.320 0.000 0.000 0.209 9 K C 2.192 178.140 176.600 -1.087 0.000 1.048 9 K CA 1.882 57.637 56.287 -0.886 0.000 0.927 9 K CB -0.605 31.238 32.500 -1.096 0.000 0.712 9 K HN 0.714 nan 8.250 nan 0.000 0.441 10 I N -1.196 119.004 120.570 -0.617 0.000 2.493 10 I HA -0.175 3.995 4.170 0.000 0.000 0.254 10 I C 1.661 177.734 176.117 -0.073 0.000 1.160 10 I CA 1.356 62.550 61.300 -0.176 0.000 1.445 10 I CB -0.313 37.714 38.000 0.045 0.000 1.086 10 I HN 0.076 nan 8.210 nan 0.000 0.433 11 N N 1.205 119.819 118.700 -0.143 0.000 2.300 11 N HA -0.048 4.692 4.740 0.000 0.000 0.179 11 N C 1.936 177.385 175.510 -0.102 0.000 1.016 11 N CA 1.252 54.256 53.050 -0.076 0.000 0.876 11 N CB 0.143 38.587 38.487 -0.071 0.000 0.979 11 N HN 0.401 nan 8.380 nan 0.000 0.432 12 S N 0.295 115.876 115.700 -0.198 0.000 2.357 12 S HA -0.063 4.407 4.470 0.000 0.000 0.221 12 S C 1.529 176.045 174.600 -0.140 0.000 1.031 12 S CA 0.516 58.605 58.200 -0.184 0.000 0.982 12 S CB -0.184 62.864 63.200 -0.255 0.000 0.853 12 S HN 0.434 nan 8.310 nan 0.000 0.458 13 W N 2.506 123.648 121.300 -0.263 0.000 2.338 13 W HA -0.062 4.598 4.660 -0.000 0.000 0.304 13 W C 2.314 178.418 176.519 -0.691 0.000 1.212 13 W CA 0.736 57.746 57.345 -0.559 0.000 1.264 13 W CB -1.622 27.612 29.460 -0.377 0.000 1.142 13 W HN 0.357 nan 8.180 nan 0.000 0.512 14 N N 0.736 119.416 118.700 -0.032 0.000 2.069 14 N HA -0.234 4.506 4.740 0.000 0.000 0.191 14 N C 1.794 177.287 175.510 -0.028 0.000 1.031 14 N CA 2.378 55.458 53.050 0.049 0.000 0.852 14 N CB -0.489 38.062 38.487 0.107 0.000 1.018 14 N HN 0.097 nan 8.380 nan 0.000 0.423 15 K N 0.522 120.888 120.400 -0.057 0.000 2.032 15 K HA -0.222 4.098 4.320 0.000 0.000 0.209 15 K C 1.993 178.548 176.600 -0.076 0.000 1.048 15 K CA 1.618 57.879 56.287 -0.045 0.000 0.927 15 K CB -0.233 32.238 32.500 -0.048 0.000 0.712 15 K HN 0.343 nan 8.250 nan 0.000 0.441 16 E N -0.485 119.611 120.200 -0.173 0.000 2.031 16 E HA -0.191 4.159 4.350 0.000 0.000 0.193 16 E C 1.845 178.365 176.600 -0.133 0.000 0.994 16 E CA 1.419 57.709 56.400 -0.183 0.000 0.800 16 E CB -0.129 29.406 29.700 -0.274 0.000 0.752 16 E HN 0.270 nan 8.360 nan 0.000 0.447 17 F N 1.233 121.103 119.950 -0.133 0.000 2.126 17 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 17 F C 2.567 178.203 175.800 -0.274 0.000 1.096 17 F CA 0.869 58.632 58.000 -0.396 0.000 1.255 17 F CB -0.944 37.562 39.000 -0.822 0.000 0.997 17 F HN 0.089 nan 8.300 nan 0.000 0.479 18 Q N 0.200 120.047 119.800 0.078 0.000 2.364 18 Q HA -0.123 4.217 4.340 0.000 0.000 0.209 18 Q C 2.279 178.343 176.000 0.107 0.000 0.977 18 Q CA 1.414 57.306 55.803 0.148 0.000 0.885 18 Q CB -0.703 28.108 28.738 0.120 0.000 0.941 18 Q HN 0.537 nan 8.270 nan 0.000 0.464 19 S N -0.909 114.832 115.700 0.068 0.000 2.562 19 S HA -0.035 4.435 4.470 0.000 0.000 0.221 19 S C 0.329 174.973 174.600 0.073 0.000 0.975 19 S CA -0.087 58.147 58.200 0.057 0.000 0.918 19 S CB 0.151 63.370 63.200 0.031 0.000 0.772 19 S HN 0.158 nan 8.310 nan 0.000 0.531 20 D N 0.537 120.999 120.400 0.102 0.000 2.225 20 D HA 0.277 4.917 4.640 0.000 0.000 0.248 20 D C 1.105 177.484 176.300 0.133 0.000 1.096 20 D CA -0.646 53.422 54.000 0.114 0.000 0.863 20 D CB 0.701 41.581 40.800 0.133 0.000 1.156 20 D HN -0.085 nan 8.370 nan 0.000 0.450 21 L N 3.118 124.398 121.223 0.095 0.000 2.056 21 L HA -0.108 4.232 4.340 0.000 0.000 0.207 21 L C 1.890 178.810 176.870 0.083 0.000 1.078 21 L CA 1.569 56.457 54.840 0.081 0.000 0.749 21 L CB -1.130 40.962 42.059 0.056 0.000 0.901 21 L HN 0.596 nan 8.230 nan 0.000 0.433 22 T N -2.115 112.491 114.554 0.086 0.000 2.746 22 T HA -0.247 4.103 4.350 0.000 0.000 0.267 22 T C 1.795 176.544 174.700 0.080 0.000 1.039 22 T CA 1.680 63.823 62.100 0.070 0.000 1.142 22 T CB -0.347 68.561 68.868 0.067 0.000 0.866 22 T HN 0.427 nan 8.240 nan 0.000 0.444 23 H N 1.109 120.199 119.070 0.033 0.000 2.353 23 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 23 H C 2.462 177.813 175.328 0.038 0.000 1.090 23 H CA 1.648 57.714 56.048 0.031 0.000 1.327 23 H CB -0.068 29.730 29.762 0.061 0.000 1.383 23 H HN 0.376 nan 8.280 nan 0.000 0.508 24 Q N -0.551 119.346 119.800 0.163 0.000 2.096 24 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 24 Q C 2.276 178.284 176.000 0.013 0.000 0.982 24 Q CA 1.418 57.277 55.803 0.094 0.000 0.850 24 Q CB -0.146 28.651 28.738 0.097 0.000 0.901 24 Q HN 0.396 nan 8.270 nan 0.000 0.422 25 L N 0.681 121.910 121.223 0.011 0.000 2.017 25 L HA -0.116 4.224 4.340 0.000 0.000 0.208 25 L C 2.165 179.011 176.870 -0.040 0.000 1.073 25 L CA 2.205 57.041 54.840 -0.006 0.000 0.745 25 L CB -0.985 41.076 42.059 0.005 0.000 0.894 25 L HN 0.124 nan 8.230 nan 0.000 0.432 26 A N -1.874 120.900 122.820 -0.076 0.000 1.908 26 A HA -0.253 4.067 4.320 0.000 0.000 0.218 26 A C 2.450 179.946 177.584 -0.147 0.000 1.181 26 A CA 2.330 54.298 52.037 -0.115 0.000 0.627 26 A CB -1.308 17.602 19.000 -0.151 0.000 0.818 26 A HN 0.520 nan 8.150 nan 0.000 0.445 27 T N -1.546 112.885 114.554 -0.205 0.000 3.023 27 T HA -0.049 4.301 4.350 0.000 0.000 0.266 27 T C 1.829 176.478 174.700 -0.084 0.000 1.093 27 T CA 1.943 63.947 62.100 -0.162 0.000 1.129 27 T CB -0.444 68.320 68.868 -0.174 0.000 0.899 27 T HN 0.509 nan 8.240 nan 0.000 0.491 28 T N 1.101 115.618 114.554 -0.062 0.000 2.701 28 T HA -0.025 4.325 4.350 0.000 0.000 0.263 28 T C 1.971 176.640 174.700 -0.051 0.000 1.040 28 T CA 1.372 63.447 62.100 -0.041 0.000 1.147 28 T CB -0.438 68.418 68.868 -0.020 0.000 0.865 28 T HN 0.214 nan 8.240 nan 0.000 0.426 29 V N 1.642 121.533 119.914 -0.038 0.000 2.358 29 V HA -0.027 4.093 4.120 0.000 0.000 0.246 29 V C 2.337 178.408 176.094 -0.038 0.000 1.047 29 V CA 1.339 63.630 62.300 -0.014 0.000 1.035 29 V CB -0.636 31.196 31.823 0.014 0.000 0.658 29 V HN 0.440 nan 8.190 nan 0.000 0.452 30 L N -0.606 120.584 121.223 -0.055 0.000 2.551 30 L HA -0.031 4.309 4.340 0.000 0.000 0.228 30 L C 2.208 179.033 176.870 -0.075 0.000 1.153 30 L CA 0.984 55.790 54.840 -0.056 0.000 0.851 30 L CB -0.477 41.544 42.059 -0.064 0.000 0.959 30 L HN 0.301 nan 8.230 nan 0.000 0.451 31 K N -0.367 119.977 120.400 -0.094 0.000 2.356 31 K HA 0.045 4.365 4.320 0.000 0.000 0.195 31 K C 1.265 177.762 176.600 -0.172 0.000 1.037 31 K CA 0.210 56.436 56.287 -0.101 0.000 1.014 31 K CB 0.262 32.715 32.500 -0.078 0.000 0.815 31 K HN 0.279 nan 8.250 nan 0.000 0.507 32 N N -0.464 118.081 118.700 -0.258 0.000 2.432 32 N HA 0.013 4.753 4.740 0.000 0.000 0.174 32 N C -0.280 174.675 175.510 -0.924 0.000 1.037 32 N CA 0.832 53.546 53.050 -0.560 0.000 0.892 32 N CB 0.404 38.515 38.487 -0.626 0.000 1.049 32 N HN 0.004 nan 8.380 nan 0.000 0.442 33 Y N 0.214 120.500 120.300 -0.022 0.000 2.581 33 Y HA 0.273 4.823 4.550 0.000 0.000 0.345 33 Y C 0.067 175.953 175.900 -0.024 0.000 1.036 33 Y CA -1.894 56.194 58.100 -0.020 0.000 1.042 33 Y CB 0.667 39.117 38.460 -0.017 0.000 1.289 33 Y HN -0.146 nan 8.280 nan 0.000 0.471 34 N N 0.729 119.532 118.700 0.172 0.000 2.357 34 N HA 0.126 4.866 4.740 0.000 0.000 0.257 34 N C 0.959 176.513 175.510 0.074 0.000 1.250 34 N CA 0.740 53.839 53.050 0.082 0.000 0.862 34 N CB 0.920 39.450 38.487 0.072 0.000 1.066 34 N HN 0.832 nan 8.380 nan 0.000 0.468 35 A N 3.294 126.130 122.820 0.028 0.000 1.978 35 A HA -0.201 4.119 4.320 0.000 0.000 0.220 35 A C 1.646 179.236 177.584 0.011 0.000 1.170 35 A CA 1.689 53.726 52.037 0.001 0.000 0.636 35 A CB -0.400 18.613 19.000 0.021 0.000 0.810 35 A HN 0.857 nan 8.150 nan 0.000 0.448 36 D N 0.060 120.489 120.400 0.047 0.000 2.144 36 D HA -0.094 4.546 4.640 0.000 0.000 0.200 36 D C 1.254 177.726 176.300 0.286 0.000 0.978 36 D CA 1.206 55.277 54.000 0.117 0.000 0.833 36 D CB -0.317 40.440 40.800 -0.071 0.000 0.961 36 D HN 0.399 nan 8.370 nan 0.000 0.470 37 D N 0.433 120.921 120.400 0.148 0.000 2.149 37 D HA -0.046 4.594 4.640 0.000 0.000 0.201 37 D C 1.986 178.317 176.300 0.052 0.000 0.972 37 D CA 0.950 55.007 54.000 0.095 0.000 0.835 37 D CB -0.108 40.714 40.800 0.036 0.000 0.966 37 D HN 0.115 nan 8.370 nan 0.000 0.476 38 A N 0.541 123.400 122.820 0.064 0.000 1.897 38 A HA -0.021 4.299 4.320 0.000 0.000 0.215 38 A C 2.155 179.736 177.584 -0.005 0.000 1.181 38 A CA 0.716 52.774 52.037 0.035 0.000 0.620 38 A CB -0.497 18.542 19.000 0.066 0.000 0.821 38 A HN 0.200 nan 8.150 nan 0.000 0.443 39 L N -0.353 120.864 121.223 -0.010 0.000 2.592 39 L HA 0.246 4.586 4.340 0.000 0.000 0.227 39 L C 0.511 177.390 176.870 0.015 0.000 1.127 39 L CA -0.444 54.360 54.840 -0.060 0.000 0.884 39 L CB -0.277 41.594 42.059 -0.314 0.000 1.065 39 L HN 0.359 nan 8.230 nan 0.000 0.457 40 L N 1.230 122.478 121.223 0.041 0.000 2.584 40 L HA -0.032 4.308 4.340 0.000 0.000 0.272 40 L C 0.592 177.336 176.870 -0.210 0.000 1.195 40 L CA 0.658 55.350 54.840 -0.247 0.000 0.920 40 L CB 0.074 42.013 42.059 -0.200 0.000 1.173 40 L HN 0.173 nan 8.230 nan 0.000 0.489 41 N N 3.972 122.518 118.700 -0.256 0.000 2.521 41 N HA 0.078 4.818 4.740 0.000 0.000 0.236 41 N C 0.634 176.047 175.510 -0.160 0.000 1.067 41 N CA -0.367 52.588 53.050 -0.158 0.000 0.939 41 N CB 0.447 38.867 38.487 -0.112 0.000 1.201 41 N HN 0.700 nan 8.380 nan 0.000 0.511 42 K N 0.818 121.140 120.400 -0.129 0.000 2.209 42 K HA -0.104 4.216 4.320 0.000 0.000 0.204 42 K C 1.487 178.030 176.600 -0.095 0.000 1.048 42 K CA 1.337 57.554 56.287 -0.116 0.000 0.940 42 K CB 0.159 32.603 32.500 -0.094 0.000 0.729 42 K HN 0.507 nan 8.250 nan 0.000 0.451 43 T N 0.624 115.130 114.554 -0.078 0.000 2.788 43 T HA -0.172 4.178 4.350 0.000 0.000 0.268 43 T C 1.803 176.463 174.700 -0.066 0.000 1.044 43 T CA 1.552 63.615 62.100 -0.062 0.000 1.139 43 T CB -0.124 68.716 68.868 -0.047 0.000 0.867 43 T HN 0.206 nan 8.240 nan 0.000 0.454 44 R N 0.967 121.420 120.500 -0.078 0.000 2.073 44 R HA 0.187 4.527 4.340 0.000 0.000 0.229 44 R C 2.308 178.551 176.300 -0.095 0.000 1.120 44 R CA 0.899 56.953 56.100 -0.077 0.000 0.967 44 R CB -0.939 29.312 30.300 -0.081 0.000 0.862 44 R HN 0.321 nan 8.270 nan 0.000 0.436 45 L N 0.655 121.802 121.223 -0.126 0.000 2.043 45 L HA -0.255 4.085 4.340 0.000 0.000 0.212 45 L C 2.177 178.987 176.870 -0.099 0.000 1.075 45 L CA 2.157 56.917 54.840 -0.133 0.000 0.752 45 L CB -0.462 41.505 42.059 -0.153 0.000 0.891 45 L HN 0.393 nan 8.230 nan 0.000 0.432 46 Q N 0.552 120.300 119.800 -0.087 0.000 2.152 46 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 46 Q C 2.003 177.960 176.000 -0.073 0.000 0.985 46 Q CA 2.099 57.857 55.803 -0.075 0.000 0.863 46 Q CB 0.009 28.708 28.738 -0.065 0.000 0.904 46 Q HN 0.470 nan 8.270 nan 0.000 0.422 47 K N -0.952 119.407 120.400 -0.068 0.000 2.211 47 K HA 0.019 4.339 4.320 0.000 0.000 0.201 47 K C 2.032 178.591 176.600 -0.069 0.000 1.052 47 K CA 0.863 57.111 56.287 -0.065 0.000 0.973 47 K CB 0.164 32.633 32.500 -0.051 0.000 0.766 47 K HN 0.146 nan 8.250 nan 0.000 0.466 48 Q N 0.789 120.551 119.800 -0.064 0.000 2.354 48 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 48 Q C 0.147 176.113 176.000 -0.056 0.000 0.933 48 Q CA 0.711 56.484 55.803 -0.051 0.000 0.901 48 Q CB 0.079 28.797 28.738 -0.033 0.000 1.007 48 Q HN 0.168 nan 8.270 nan 0.000 0.495 49 D N 2.132 122.488 120.400 -0.072 0.000 2.551 49 D HA 0.023 4.663 4.640 0.000 0.000 0.223 49 D C -0.816 175.427 176.300 -0.095 0.000 1.144 49 D CA 0.012 53.971 54.000 -0.070 0.000 1.025 49 D CB -0.426 40.327 40.800 -0.078 0.000 1.085 49 D HN -0.080 nan 8.370 nan 0.000 0.506 50 N N 2.147 120.771 118.700 -0.126 0.000 2.479 50 N HA 0.158 4.898 4.740 0.000 0.000 0.261 50 N C -0.311 174.988 175.510 -0.353 0.000 0.979 50 N CA -0.476 52.437 53.050 -0.229 0.000 0.930 50 N CB 0.721 39.046 38.487 -0.271 0.000 1.172 50 N HN 0.073 nan 8.380 nan 0.000 0.499 51 R N 2.618 122.934 120.500 -0.307 0.000 2.893 51 R HA 0.267 4.607 4.340 0.000 0.000 0.317 51 R C -0.463 175.544 176.300 -0.487 0.000 1.239 51 R CA -0.298 55.614 56.100 -0.312 0.000 1.128 51 R CB -0.242 30.061 30.300 0.004 0.000 1.377 51 R HN 0.207 nan 8.270 nan 0.000 0.583 52 V N 2.015 121.453 119.914 -0.793 0.000 2.370 52 V HA 0.451 4.571 4.120 0.000 0.000 0.283 52 V C -0.706 174.860 176.094 -0.880 0.000 1.023 52 V CA -0.495 61.462 62.300 -0.572 0.000 0.857 52 V CB 1.134 32.690 31.823 -0.445 0.000 0.985 52 V HN 0.098 nan 8.190 nan 0.000 0.443 53 F N 3.727 123.680 119.950 0.005 0.000 2.536 53 F HA 0.400 4.927 4.527 0.000 0.000 0.322 53 F C 0.752 176.667 175.800 0.191 0.000 1.144 53 F CA -1.055 57.031 58.000 0.143 0.000 0.924 53 F CB 1.770 40.804 39.000 0.056 0.000 1.181 53 F HN 0.573 nan 8.300 nan 0.000 0.438 54 N N -0.675 118.285 118.700 0.433 0.000 2.398 54 N HA 0.035 4.775 4.740 0.000 0.000 0.188 54 N C -0.301 175.251 175.510 0.069 0.000 1.122 54 N CA 0.120 53.260 53.050 0.150 0.000 0.866 54 N CB 0.125 38.598 38.487 -0.024 0.000 0.970 54 N HN 0.376 nan 8.380 nan 0.000 0.462 55 T N 0.862 115.476 114.554 0.099 0.000 3.077 55 T HA 0.432 4.782 4.350 0.000 0.000 0.359 55 T C -0.640 174.091 174.700 0.051 0.000 1.108 55 T CA -0.733 61.393 62.100 0.042 0.000 1.170 55 T CB 0.792 69.657 68.868 -0.005 0.000 1.045 55 T HN 0.148 nan 8.240 nan 0.000 0.505 56 V N 0.186 120.131 119.914 0.051 0.000 3.001 56 V HA 0.833 4.953 4.120 0.000 0.000 0.314 56 V C 0.044 176.152 176.094 0.023 0.000 1.099 56 V CA -1.094 61.225 62.300 0.032 0.000 0.989 56 V CB 1.730 33.589 31.823 0.059 0.000 1.040 56 V HN 0.344 nan 8.190 nan 0.000 0.434 57 V N 3.079 123.001 119.914 0.014 0.000 2.686 57 V HA 0.196 4.316 4.120 0.000 0.000 0.295 57 V C 1.827 177.937 176.094 0.027 0.000 1.055 57 V CA 0.977 63.289 62.300 0.020 0.000 1.050 57 V CB 1.483 33.318 31.823 0.019 0.000 0.984 57 V HN 1.287 nan 8.190 nan 0.000 0.482 58 S N 2.726 118.443 115.700 0.029 0.000 2.423 58 S HA -0.064 4.406 4.470 0.000 0.000 0.231 58 S C 0.910 175.532 174.600 0.036 0.000 1.014 58 S CA 0.655 58.874 58.200 0.032 0.000 0.965 58 S CB -0.339 62.878 63.200 0.029 0.000 0.785 58 S HN 0.755 nan 8.310 nan 0.000 0.495 59 T N 2.464 117.040 114.554 0.038 0.000 2.754 59 T HA 0.433 4.783 4.350 0.000 0.000 0.286 59 T C -0.399 174.328 174.700 0.046 0.000 0.997 59 T CA -0.344 61.782 62.100 0.044 0.000 0.982 59 T CB 0.459 69.356 68.868 0.049 0.000 1.027 59 T HN 0.308 nan 8.240 nan 0.000 0.529 72 R N -0.323 120.290 120.500 0.187 0.000 2.432 72 R HA 0.191 4.531 4.340 0.000 0.000 0.260 72 R C 1.755 178.204 176.300 0.248 0.000 0.935 72 R CA -0.080 56.159 56.100 0.232 0.000 1.080 72 R CB 0.061 30.409 30.300 0.081 0.000 1.155 72 R HN 0.423 nan 8.270 nan 0.000 0.531 73 C N 1.492 120.911 119.300 0.199 0.000 2.391 73 C HA -0.157 4.303 4.460 0.000 0.000 0.276 73 C C 2.600 177.701 174.990 0.185 0.000 1.217 73 C CA 0.855 59.927 59.018 0.090 0.000 1.766 73 C CB -0.887 26.868 27.740 0.026 0.000 2.046 73 C HN 0.765 nan 8.230 nan 0.000 0.475 74 W N 1.043 122.409 121.300 0.109 0.000 2.341 74 W HA -0.096 4.564 4.660 0.000 0.000 0.283 74 W C 1.555 178.198 176.519 0.206 0.000 1.215 74 W CA 0.850 58.307 57.345 0.187 0.000 1.211 74 W CB -1.549 28.052 29.460 0.235 0.000 1.131 74 W HN 0.323 nan 8.180 nan 0.000 0.552 75 L N -0.911 119.974 121.223 -0.562 0.000 2.209 75 L HA -0.035 4.305 4.340 0.000 0.000 0.207 75 L C 2.577 179.253 176.870 -0.324 0.000 1.094 75 L CA 0.740 55.202 54.840 -0.631 0.000 0.790 75 L CB -0.837 40.773 42.059 -0.747 0.000 0.932 75 L HN -0.265 nan 8.230 nan 0.000 0.447 76 F N 0.367 120.169 119.950 -0.245 0.000 2.128 76 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 76 F C 2.645 178.378 175.800 -0.112 0.000 1.100 76 F CA 1.063 58.967 58.000 -0.160 0.000 1.260 76 F CB -0.997 37.917 39.000 -0.142 0.000 1.009 76 F HN -0.029 nan 8.300 nan 0.000 0.476 77 A N 0.070 122.959 122.820 0.116 0.000 1.902 77 A HA -0.041 4.279 4.320 0.000 0.000 0.217 77 A C 2.399 180.133 177.584 0.250 0.000 1.181 77 A CA 1.799 53.905 52.037 0.115 0.000 0.623 77 A CB -1.278 17.689 19.000 -0.055 0.000 0.818 77 A HN 0.300 nan 8.150 nan 0.000 0.443 78 A N -0.442 122.466 122.820 0.145 0.000 1.930 78 A HA -0.042 4.278 4.320 0.000 0.000 0.217 78 A C 2.320 179.671 177.584 -0.389 0.000 1.175 78 A CA 2.254 54.147 52.037 -0.240 0.000 0.627 78 A CB -1.095 17.244 19.000 -1.102 0.000 0.815 78 A HN 0.742 nan 8.150 nan 0.000 0.443 79 T N -2.764 111.602 114.554 -0.313 0.000 3.081 79 T HA -0.014 4.336 4.350 0.000 0.000 0.255 79 T C 1.472 176.179 174.700 0.011 0.000 1.113 79 T CA 0.882 62.909 62.100 -0.121 0.000 1.082 79 T CB -0.441 68.361 68.868 -0.110 0.000 0.939 79 T HN 0.429 nan 8.240 nan 0.000 0.506 80 N N 1.993 120.711 118.700 0.028 0.000 2.037 80 N HA -0.258 4.482 4.740 0.000 0.000 0.196 80 N C 1.995 177.564 175.510 0.099 0.000 1.034 80 N CA 2.050 55.144 53.050 0.072 0.000 0.861 80 N CB -0.440 38.096 38.487 0.082 0.000 1.039 80 N HN 0.401 nan 8.380 nan 0.000 0.427 81 Q N 0.124 119.990 119.800 0.109 0.000 2.124 81 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 81 Q C 1.942 178.008 176.000 0.110 0.000 0.977 81 Q CA 1.442 57.309 55.803 0.108 0.000 0.850 81 Q CB -0.327 28.481 28.738 0.117 0.000 0.901 81 Q HN 0.578 nan 8.270 nan 0.000 0.429 82 L N -0.101 121.200 121.223 0.130 0.000 2.141 82 L HA -0.105 4.235 4.340 0.000 0.000 0.209 82 L C 2.661 179.629 176.870 0.163 0.000 1.094 82 L CA 1.058 55.981 54.840 0.138 0.000 0.763 82 L CB -0.627 41.539 42.059 0.178 0.000 0.908 82 L HN 0.208 nan 8.230 nan 0.000 0.437 83 R N 0.930 121.545 120.500 0.192 0.000 2.066 83 R HA -0.136 4.204 4.340 0.000 0.000 0.232 83 R C 2.214 178.656 176.300 0.236 0.000 1.131 83 R CA 1.492 57.775 56.100 0.304 0.000 0.955 83 R CB -0.364 30.061 30.300 0.209 0.000 0.851 83 R HN 0.216 nan 8.270 nan 0.000 0.432 84 L N 1.945 123.258 121.223 0.149 0.000 2.042 84 L HA -0.170 4.170 4.340 0.000 0.000 0.210 84 L C 2.058 178.963 176.870 0.059 0.000 1.076 84 L CA 1.642 56.544 54.840 0.103 0.000 0.749 84 L CB -1.299 40.810 42.059 0.083 0.000 0.893 84 L HN 0.180 nan 8.230 nan 0.000 0.432 85 N N -0.595 118.134 118.700 0.048 0.000 2.149 85 N HA -0.145 4.595 4.740 0.000 0.000 0.188 85 N C 1.942 177.427 175.510 -0.042 0.000 1.019 85 N CA 1.218 54.272 53.050 0.006 0.000 0.857 85 N CB -0.461 38.028 38.487 0.003 0.000 0.997 85 N HN 0.195 nan 8.380 nan 0.000 0.426 86 V N 1.205 121.072 119.914 -0.078 0.000 2.379 86 V HA -0.085 4.035 4.120 0.000 0.000 0.245 86 V C 2.405 178.356 176.094 -0.239 0.000 1.044 86 V CA 0.822 62.973 62.300 -0.249 0.000 1.036 86 V CB -0.458 31.010 31.823 -0.591 0.000 0.664 86 V HN 0.226 nan 8.190 nan 0.000 0.453 87 L N 0.109 121.256 121.223 -0.125 0.000 2.013 87 L HA -0.246 4.094 4.340 0.000 0.000 0.212 87 L C 2.786 179.646 176.870 -0.018 0.000 1.073 87 L CA 2.204 57.026 54.840 -0.030 0.000 0.753 87 L CB -0.518 41.586 42.059 0.075 0.000 0.890 87 L HN 0.485 nan 8.230 nan 0.000 0.432 88 S N -0.415 115.279 115.700 -0.009 0.000 2.338 88 S HA -0.260 4.210 4.470 0.000 0.000 0.218 88 S C 1.909 176.500 174.600 -0.014 0.000 1.032 88 S CA 1.653 59.853 58.200 -0.001 0.000 0.999 88 S CB -0.220 62.982 63.200 0.004 0.000 0.905 88 S HN 0.414 nan 8.310 nan 0.000 0.439 89 E N 0.801 120.982 120.200 -0.032 0.000 2.130 89 E HA -0.080 4.270 4.350 0.000 0.000 0.196 89 E C 1.470 178.068 176.600 -0.003 0.000 0.998 89 E CA 1.477 57.862 56.400 -0.025 0.000 0.806 89 E CB -0.307 29.372 29.700 -0.036 0.000 0.738 89 E HN 0.668 nan 8.360 nan 0.000 0.459 90 L N -0.407 120.800 121.223 -0.028 0.000 2.728 90 L HA 0.232 4.572 4.340 0.000 0.000 0.238 90 L C 0.348 177.225 176.870 0.013 0.000 1.143 90 L CA 0.026 54.853 54.840 -0.022 0.000 0.937 90 L CB -0.244 41.737 42.059 -0.130 0.000 1.225 90 L HN 0.120 nan 8.230 nan 0.000 0.507 91 N N 1.378 120.088 118.700 0.017 0.000 2.714 91 N HA -0.199 4.541 4.740 0.000 0.000 0.253 91 N C -0.686 174.873 175.510 0.081 0.000 1.024 91 N CA 0.431 53.509 53.050 0.047 0.000 0.726 91 N CB -1.065 37.454 38.487 0.054 0.000 0.908 91 N HN 0.304 nan 8.380 nan 0.000 0.542 92 L N -0.191 121.074 121.223 0.070 0.000 2.399 92 L HA 0.282 4.622 4.340 0.000 0.000 0.265 92 L C 1.717 178.659 176.870 0.121 0.000 1.089 92 L CA -0.647 54.263 54.840 0.117 0.000 0.802 92 L CB 1.135 43.260 42.059 0.109 0.000 1.180 92 L HN 0.199 nan 8.230 nan 0.000 0.454 93 K N 0.539 121.023 120.400 0.140 0.000 2.099 93 K HA 0.118 4.438 4.320 0.000 0.000 0.203 93 K C 0.014 176.696 176.600 0.138 0.000 1.047 93 K CA 0.826 57.185 56.287 0.120 0.000 0.963 93 K CB 0.496 33.061 32.500 0.108 0.000 0.759 93 K HN 0.615 nan 8.250 nan 0.000 0.451 94 E N -1.113 119.194 120.200 0.179 0.000 2.367 94 E HA 0.403 4.753 4.350 0.000 0.000 0.273 94 E C -1.808 174.988 176.600 0.328 0.000 0.903 94 E CA -0.822 55.698 56.400 0.200 0.000 0.764 94 E CB 2.390 32.180 29.700 0.150 0.000 1.252 94 E HN 0.016 nan 8.360 nan 0.000 0.446 95 F N 0.786 120.794 119.950 0.097 0.000 2.686 95 F HA 0.253 4.780 4.527 0.000 0.000 0.315 95 F C -1.870 173.962 175.800 0.053 0.000 1.088 95 F CA -0.264 57.795 58.000 0.100 0.000 1.034 95 F CB 1.353 40.425 39.000 0.121 0.000 1.280 95 F HN 0.385 nan 8.300 nan 0.000 0.463 96 E N 5.496 125.124 120.200 -0.954 0.000 2.272 96 E HA 0.533 4.883 4.350 0.000 0.000 0.269 96 E C -1.384 174.539 176.600 -1.128 0.000 0.877 96 E CA -0.972 54.983 56.400 -0.741 0.000 0.755 96 E CB 2.878 32.356 29.700 -0.370 0.000 1.192 96 E HN 0.551 nan 8.360 nan 0.000 0.422 97 L N 1.317 122.163 121.223 -0.629 0.000 2.399 97 L HA 0.246 4.586 4.340 0.000 0.000 0.266 97 L C 0.570 177.230 176.870 -0.350 0.000 1.114 97 L CA -0.339 54.257 54.840 -0.406 0.000 0.804 97 L CB 1.348 43.356 42.059 -0.084 0.000 1.146 97 L HN 0.414 nan 8.230 nan 0.000 0.451 98 S N 0.903 116.428 115.700 -0.292 0.000 2.430 98 S HA 0.068 4.538 4.470 0.000 0.000 0.282 98 S C 0.620 175.159 174.600 -0.102 0.000 1.186 98 S CA -0.507 57.584 58.200 -0.182 0.000 1.060 98 S CB 0.847 63.993 63.200 -0.090 0.000 0.966 98 S HN 0.610 nan 8.310 nan 0.000 0.501 99 Q N 4.351 124.013 119.800 -0.230 0.000 2.187 99 Q HA 0.206 4.546 4.340 0.000 0.000 0.199 99 Q C 2.371 178.363 176.000 -0.013 0.000 0.957 99 Q CA 1.535 57.161 55.803 -0.295 0.000 0.857 99 Q CB -0.430 27.828 28.738 -0.799 0.000 0.929 99 Q HN 0.902 nan 8.270 nan 0.000 0.453 100 A N -0.343 122.526 122.820 0.082 0.000 1.978 100 A HA -0.240 4.080 4.320 0.000 0.000 0.220 100 A C 1.867 179.774 177.584 0.539 0.000 1.170 100 A CA 1.403 53.618 52.037 0.297 0.000 0.636 100 A CB -0.850 18.195 19.000 0.075 0.000 0.810 100 A HN 0.498 nan 8.150 nan 0.000 0.448 101 Y N 0.583 121.089 120.300 0.343 0.000 2.097 101 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 101 Y C 2.009 177.957 175.900 0.080 0.000 1.152 101 Y CA 2.123 60.269 58.100 0.077 0.000 1.136 101 Y CB -0.373 38.074 38.460 -0.022 0.000 0.975 101 Y HN 0.232 nan 8.280 nan 0.000 0.498 102 L N -1.506 119.846 121.223 0.215 0.000 2.093 102 L HA -0.191 4.149 4.340 0.000 0.000 0.208 102 L C 2.346 179.311 176.870 0.158 0.000 1.085 102 L CA 1.339 56.259 54.840 0.134 0.000 0.755 102 L CB -0.788 41.355 42.059 0.140 0.000 0.904 102 L HN 0.272 nan 8.230 nan 0.000 0.435 103 F N 0.528 120.505 119.950 0.045 0.000 2.134 103 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 103 F C 2.321 178.184 175.800 0.105 0.000 1.097 103 F CA 1.185 59.240 58.000 0.092 0.000 1.264 103 F CB -0.531 38.545 39.000 0.127 0.000 1.001 103 F HN -0.029 nan 8.300 nan 0.000 0.479 104 F N -0.187 119.714 119.950 -0.081 0.000 2.069 104 F HA -0.274 4.253 4.527 0.000 0.000 0.298 104 F C 2.073 177.664 175.800 -0.348 0.000 1.113 104 F CA 1.958 59.802 58.000 -0.260 0.000 1.214 104 F CB -0.919 37.922 39.000 -0.265 0.000 0.978 104 F HN -0.014 nan 8.300 nan 0.000 0.474 105 Y N 0.365 120.598 120.300 -0.113 0.000 2.293 105 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 105 Y C 2.286 178.049 175.900 -0.228 0.000 1.137 105 Y CA 1.425 59.317 58.100 -0.347 0.000 1.202 105 Y CB -1.262 36.601 38.460 -0.996 0.000 0.990 105 Y HN 0.200 nan 8.280 nan 0.000 0.537 106 D N 0.290 120.699 120.400 0.015 0.000 2.104 106 D HA -0.206 4.434 4.640 0.000 0.000 0.194 106 D C 2.181 178.447 176.300 -0.056 0.000 0.994 106 D CA 1.618 55.668 54.000 0.082 0.000 0.830 106 D CB -0.076 40.883 40.800 0.265 0.000 0.959 106 D HN 0.221 nan 8.370 nan 0.000 0.452 107 K N -0.289 119.955 120.400 -0.260 0.000 2.026 107 K HA -0.088 4.232 4.320 0.000 0.000 0.208 107 K C 2.371 178.770 176.600 -0.335 0.000 1.048 107 K CA 0.697 56.736 56.287 -0.415 0.000 0.929 107 K CB -0.293 31.723 32.500 -0.807 0.000 0.713 107 K HN 0.198 nan 8.250 nan 0.000 0.439 108 L N 1.129 122.151 121.223 -0.334 0.000 1.970 108 L HA -0.238 4.102 4.340 0.000 0.000 0.212 108 L C 2.374 179.243 176.870 -0.002 0.000 1.071 108 L CA 1.619 56.367 54.840 -0.155 0.000 0.751 108 L CB -0.373 41.655 42.059 -0.053 0.000 0.889 108 L HN 0.346 nan 8.230 nan 0.000 0.432 109 E N 0.177 120.406 120.200 0.049 0.000 2.058 109 E HA -0.276 4.074 4.350 0.000 0.000 0.194 109 E C 2.100 178.764 176.600 0.107 0.000 0.997 109 E CA 1.417 57.885 56.400 0.112 0.000 0.801 109 E CB -0.185 29.596 29.700 0.136 0.000 0.746 109 E HN 0.525 nan 8.360 nan 0.000 0.450 110 K N 0.519 120.939 120.400 0.033 0.000 2.063 110 K HA -0.122 4.198 4.320 0.000 0.000 0.208 110 K C 2.185 178.852 176.600 0.112 0.000 1.048 110 K CA 1.301 57.616 56.287 0.046 0.000 0.928 110 K CB -0.174 32.300 32.500 -0.043 0.000 0.713 110 K HN 0.063 nan 8.250 nan 0.000 0.442 111 A N 1.575 124.409 122.820 0.024 0.000 1.930 111 A HA -0.217 4.103 4.320 0.000 0.000 0.217 111 A C 1.925 179.627 177.584 0.197 0.000 1.175 111 A CA 1.906 53.973 52.037 0.050 0.000 0.627 111 A CB -0.645 18.328 19.000 -0.046 0.000 0.815 111 A HN 0.345 nan 8.150 nan 0.000 0.443 112 N N -1.593 117.211 118.700 0.172 0.000 2.142 112 N HA -0.204 4.536 4.740 0.000 0.000 0.186 112 N C 1.568 177.204 175.510 0.211 0.000 1.023 112 N CA 1.772 54.932 53.050 0.183 0.000 0.852 112 N CB -0.468 38.112 38.487 0.156 0.000 0.998 112 N HN 0.498 nan 8.380 nan 0.000 0.424 113 Y N -0.067 120.296 120.300 0.105 0.000 2.165 113 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 113 Y C 2.052 178.022 175.900 0.117 0.000 1.155 113 Y CA 1.863 60.017 58.100 0.090 0.000 1.164 113 Y CB -0.733 37.775 38.460 0.080 0.000 0.978 113 Y HN 0.202 nan 8.280 nan 0.000 0.513 114 F N 0.099 120.137 119.950 0.147 0.000 2.095 114 F HA -0.281 4.246 4.527 0.000 0.000 0.298 114 F C 1.867 177.672 175.800 0.009 0.000 1.104 114 F CA 1.866 59.908 58.000 0.069 0.000 1.232 114 F CB -0.697 38.341 39.000 0.063 0.000 0.987 114 F HN 0.014 nan 8.300 nan 0.000 0.475 115 L N 0.160 121.416 121.223 0.055 0.000 2.042 115 L HA -0.250 4.090 4.340 0.000 0.000 0.210 115 L C 2.176 178.930 176.870 -0.193 0.000 1.076 115 L CA 1.992 56.778 54.840 -0.090 0.000 0.749 115 L CB -0.959 41.148 42.059 0.080 0.000 0.893 115 L HN 0.221 nan 8.230 nan 0.000 0.432 116 D N -1.064 119.234 120.400 -0.170 0.000 2.144 116 D HA -0.182 4.458 4.640 0.000 0.000 0.200 116 D C 2.316 178.447 176.300 -0.281 0.000 0.978 116 D CA 0.757 54.627 54.000 -0.216 0.000 0.833 116 D CB 0.212 40.865 40.800 -0.244 0.000 0.961 116 D HN 0.168 nan 8.370 nan 0.000 0.470 117 Q N -0.043 119.549 119.800 -0.346 0.000 2.119 117 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 117 Q C 2.250 178.089 176.000 -0.268 0.000 0.972 117 Q CA 0.641 56.270 55.803 -0.290 0.000 0.847 117 Q CB -0.115 28.499 28.738 -0.207 0.000 0.903 117 Q HN 0.457 nan 8.270 nan 0.000 0.433 118 I N 0.118 120.448 120.570 -0.400 0.000 2.252 118 I HA -0.189 3.981 4.170 0.000 0.000 0.245 118 I C 2.405 178.397 176.117 -0.207 0.000 1.102 118 I CA 0.842 61.926 61.300 -0.359 0.000 1.385 118 I CB -1.104 36.577 38.000 -0.533 0.000 1.064 118 I HN -0.027 nan 8.210 nan 0.000 0.414 119 V N 1.261 121.062 119.914 -0.189 0.000 2.358 119 V HA -0.209 3.911 4.120 0.000 0.000 0.246 119 V C 2.631 178.660 176.094 -0.109 0.000 1.047 119 V CA 1.974 64.198 62.300 -0.126 0.000 1.035 119 V CB -0.753 31.004 31.823 -0.110 0.000 0.658 119 V HN 0.565 nan 8.190 nan 0.000 0.452 120 S N 0.480 116.105 115.700 -0.125 0.000 2.481 120 S HA -0.090 4.380 4.470 0.000 0.000 0.231 120 S C 1.738 176.291 174.600 -0.077 0.000 0.996 120 S CA 1.093 59.234 58.200 -0.098 0.000 0.942 120 S CB -0.288 62.846 63.200 -0.110 0.000 0.768 120 S HN 0.699 nan 8.310 nan 0.000 0.520 121 S N 0.041 115.691 115.700 -0.082 0.000 2.554 121 S HA 0.595 5.065 4.470 0.000 0.000 0.226 121 S C 1.635 176.209 174.600 -0.043 0.000 0.980 121 S CA 0.082 58.252 58.200 -0.051 0.000 0.939 121 S CB 0.122 63.298 63.200 -0.040 0.000 0.832 121 S HN 0.616 nan 8.310 nan 0.000 0.486 122 A N 3.264 126.051 122.820 -0.054 0.000 2.084 122 A HA -0.173 4.147 4.320 0.000 0.000 0.221 122 A C 1.988 179.557 177.584 -0.026 0.000 1.161 122 A CA 1.682 53.693 52.037 -0.042 0.000 0.653 122 A CB -0.694 18.278 19.000 -0.047 0.000 0.802 122 A HN 0.794 nan 8.150 nan 0.000 0.457 123 D N -0.122 120.264 120.400 -0.024 0.000 2.224 123 D HA -0.116 4.524 4.640 0.000 0.000 0.205 123 D C 0.751 177.047 176.300 -0.007 0.000 0.965 123 D CA 0.471 54.462 54.000 -0.015 0.000 0.852 123 D CB -0.456 40.334 40.800 -0.016 0.000 0.947 123 D HN 0.611 nan 8.370 nan 0.000 0.494 124 Q N 0.688 120.485 119.800 -0.004 0.000 2.312 124 Q HA 0.126 4.466 4.340 0.000 0.000 0.236 124 Q C 0.019 176.024 176.000 0.008 0.000 0.965 124 Q CA -0.615 55.192 55.803 0.007 0.000 0.894 124 Q CB 1.099 29.847 28.738 0.018 0.000 1.225 124 Q HN 0.120 nan 8.270 nan 0.000 0.478 125 D N 0.880 121.287 120.400 0.012 0.000 2.399 125 D HA -0.064 4.576 4.640 0.000 0.000 0.241 125 D C 0.822 177.132 176.300 0.016 0.000 1.133 125 D CA -0.070 53.937 54.000 0.011 0.000 0.890 125 D CB 0.975 41.781 40.800 0.011 0.000 1.201 125 D HN 0.443 nan 8.370 nan 0.000 0.432 126 I N 2.576 123.155 120.570 0.015 0.000 2.335 126 I HA -0.268 3.902 4.170 0.000 0.000 0.251 126 I C 1.111 177.242 176.117 0.024 0.000 1.129 126 I CA 1.639 62.951 61.300 0.020 0.000 1.402 126 I CB -0.458 37.553 38.000 0.019 0.000 1.069 126 I HN 0.413 nan 8.210 nan 0.000 0.424 127 D N -0.511 119.900 120.400 0.017 0.000 2.328 127 D HA 0.051 4.691 4.640 0.000 0.000 0.226 127 D C 0.952 177.260 176.300 0.013 0.000 1.066 127 D CA 0.401 54.409 54.000 0.013 0.000 0.861 127 D CB -0.799 40.004 40.800 0.006 0.000 0.912 127 D HN 0.414 nan 8.370 nan 0.000 0.521 128 S N -0.486 115.228 115.700 0.023 0.000 2.584 128 S HA 0.086 4.556 4.470 0.000 0.000 0.270 128 S C 1.261 175.881 174.600 0.034 0.000 1.346 128 S CA -0.846 57.370 58.200 0.028 0.000 1.018 128 S CB 2.042 65.268 63.200 0.042 0.000 0.899 128 S HN 0.214 nan 8.310 nan 0.000 0.542 129 R N -0.209 120.300 120.500 0.014 0.000 2.081 129 R HA -0.097 4.243 4.340 0.000 0.000 0.235 129 R C 2.121 178.483 176.300 0.103 0.000 1.131 129 R CA 1.427 57.501 56.100 -0.044 0.000 0.960 129 R CB -0.530 29.659 30.300 -0.185 0.000 0.856 129 R HN 0.704 nan 8.270 nan 0.000 0.436 130 L N 0.347 121.704 121.223 0.224 0.000 2.056 130 L HA -0.084 4.256 4.340 0.000 0.000 0.207 130 L C 2.012 179.034 176.870 0.253 0.000 1.078 130 L CA 1.488 56.526 54.840 0.330 0.000 0.749 130 L CB -0.288 41.917 42.059 0.243 0.000 0.901 130 L HN 0.014 nan 8.230 nan 0.000 0.433 131 V N -0.462 119.542 119.914 0.150 0.000 2.427 131 V HA -0.218 3.902 4.120 0.000 0.000 0.248 131 V C 2.642 178.813 176.094 0.129 0.000 1.051 131 V CA 1.433 63.800 62.300 0.111 0.000 1.048 131 V CB -0.676 31.182 31.823 0.059 0.000 0.666 131 V HN 0.495 nan 8.190 nan 0.000 0.456 132 Q N -0.952 118.917 119.800 0.116 0.000 2.119 132 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 132 Q C 2.115 178.185 176.000 0.117 0.000 0.972 132 Q CA 1.801 57.658 55.803 0.090 0.000 0.847 132 Q CB -0.457 28.312 28.738 0.052 0.000 0.903 132 Q HN 0.779 nan 8.270 nan 0.000 0.433 133 Y N 1.214 121.560 120.300 0.076 0.000 2.181 133 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 133 Y C 2.083 178.074 175.900 0.152 0.000 1.146 133 Y CA 1.213 59.383 58.100 0.116 0.000 1.164 133 Y CB -0.265 38.328 38.460 0.222 0.000 0.982 133 Y HN 0.006 nan 8.280 nan 0.000 0.515 134 L N -0.496 120.879 121.223 0.253 0.000 2.079 134 L HA -0.256 4.084 4.340 0.000 0.000 0.210 134 L C 2.217 179.246 176.870 0.266 0.000 1.081 134 L CA 1.272 56.263 54.840 0.252 0.000 0.752 134 L CB -0.568 41.633 42.059 0.237 0.000 0.896 134 L HN 0.287 nan 8.230 nan 0.000 0.433 135 L N -0.892 120.455 121.223 0.207 0.000 2.395 135 L HA -0.061 4.279 4.340 0.000 0.000 0.218 135 L C 2.728 179.578 176.870 -0.033 0.000 1.130 135 L CA 0.436 55.369 54.840 0.154 0.000 0.826 135 L CB -0.603 41.535 42.059 0.131 0.000 0.941 135 L HN 0.193 nan 8.230 nan 0.000 0.451 136 A N 0.478 123.235 122.820 -0.107 0.000 1.858 136 A HA 0.120 4.440 4.320 0.000 0.000 0.216 136 A C 1.463 178.935 177.584 -0.185 0.000 1.190 136 A CA 1.608 53.547 52.037 -0.164 0.000 0.617 136 A CB -0.266 18.588 19.000 -0.244 0.000 0.827 136 A HN 0.339 nan 8.150 nan 0.000 0.443 137 A N -1.381 121.304 122.820 -0.226 0.000 3.422 137 A HA 0.537 4.857 4.320 0.000 0.000 0.271 137 A C -1.557 175.904 177.584 -0.205 0.000 1.104 137 A CA -0.283 51.632 52.037 -0.204 0.000 0.899 137 A CB 0.279 19.177 19.000 -0.171 0.000 1.309 137 A HN 0.216 nan 8.150 nan 0.000 0.580 138 P HA -0.118 nan 4.420 nan 0.000 0.221 138 P C 0.925 178.092 177.300 -0.222 0.000 1.145 138 P CA 2.011 64.953 63.100 -0.263 0.000 0.795 138 P CB 0.002 31.268 31.700 -0.723 0.000 0.775 139 T N -3.886 110.515 114.554 -0.255 0.000 3.296 139 T HA 0.194 4.544 4.350 0.000 0.000 0.285 139 T C 0.355 174.945 174.700 -0.183 0.000 1.014 139 T CA -0.552 61.400 62.100 -0.247 0.000 0.920 139 T CB -0.189 68.459 68.868 -0.367 0.000 1.143 139 T HN -0.189 nan 8.240 nan 0.000 0.522 140 E N 2.101 122.224 120.200 -0.129 0.000 2.436 140 E HA 0.071 4.421 4.350 0.000 0.000 0.262 140 E C 0.362 176.965 176.600 0.005 0.000 1.063 140 E CA -0.061 56.298 56.400 -0.068 0.000 0.944 140 E CB 0.617 30.271 29.700 -0.077 0.000 0.950 140 E HN 0.335 nan 8.360 nan 0.000 0.444 141 D N 0.822 121.285 120.400 0.105 0.000 2.269 141 D HA 0.007 4.647 4.640 0.000 0.000 0.208 141 D C 0.916 177.397 176.300 0.301 0.000 0.963 141 D CA 0.578 54.764 54.000 0.309 0.000 0.864 141 D CB -0.078 40.932 40.800 0.350 0.000 0.936 141 D HN 0.435 nan 8.370 nan 0.000 0.505 142 G N -0.802 107.994 108.800 -0.006 0.000 2.572 142 G HA2 0.516 4.476 3.960 0.000 0.000 0.261 142 G HA3 0.516 4.476 3.960 0.000 0.000 0.261 142 G C 0.290 174.623 174.900 -0.945 0.000 1.197 142 G CA 0.117 44.987 45.100 -0.384 0.000 0.870 142 G HN 0.280 nan 8.290 nan 0.000 0.548 143 G N -1.260 106.464 108.800 -1.794 0.000 2.706 143 G HA2 0.555 4.515 3.960 0.000 0.000 0.307 143 G HA3 0.555 4.515 3.960 0.000 0.000 0.307 143 G C -1.496 172.920 174.900 -0.807 0.000 1.307 143 G CA -0.361 43.763 45.100 -1.626 0.000 0.790 143 G HN 0.626 nan 8.290 nan 0.000 0.503 144 Q N -1.602 117.991 119.800 -0.345 0.000 2.552 144 Q HA 0.383 4.723 4.340 0.000 0.000 0.289 144 Q C 0.145 176.325 176.000 0.299 0.000 1.097 144 Q CA -0.927 54.939 55.803 0.105 0.000 0.812 144 Q CB 2.120 30.905 28.738 0.079 0.000 1.460 144 Q HN 0.604 nan 8.270 nan 0.000 0.452 145 Y N 0.845 121.250 120.300 0.175 0.000 2.293 145 Y HA -0.252 4.298 4.550 -0.000 0.000 0.291 145 Y C 2.226 178.236 175.900 0.183 0.000 1.137 145 Y CA 2.406 60.558 58.100 0.087 0.000 1.202 145 Y CB 0.315 38.648 38.460 -0.210 0.000 0.990 145 Y HN 0.690 nan 8.280 nan 0.000 0.537 146 S N -0.454 115.387 115.700 0.234 0.000 2.382 146 S HA -0.266 4.204 4.470 0.000 0.000 0.228 146 S C 1.922 176.566 174.600 0.074 0.000 1.027 146 S CA 1.566 59.840 58.200 0.124 0.000 0.991 146 S CB -0.661 62.566 63.200 0.046 0.000 0.823 146 S HN 0.535 nan 8.310 nan 0.000 0.469 147 M N 0.302 119.966 119.600 0.107 0.000 2.229 147 M HA 0.088 4.568 4.480 0.000 0.000 0.264 147 M C 2.035 178.496 176.300 0.268 0.000 1.063 147 M CA 1.559 56.936 55.300 0.129 0.000 1.114 147 M CB -0.501 32.132 32.600 0.054 0.000 1.387 147 M HN 0.451 nan 8.290 nan 0.000 0.420 148 F N 1.237 121.314 119.950 0.211 0.000 2.146 148 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 148 F C 1.717 177.469 175.800 -0.081 0.000 1.096 148 F CA 1.504 59.531 58.000 0.045 0.000 1.275 148 F CB -0.313 38.551 39.000 -0.226 0.000 1.008 148 F HN -0.036 nan 8.300 nan 0.000 0.480 149 L N 0.230 121.191 121.223 -0.437 0.000 2.109 149 L HA -0.201 4.139 4.340 0.000 0.000 0.207 149 L C 2.216 178.931 176.870 -0.258 0.000 1.086 149 L CA 0.961 55.522 54.840 -0.465 0.000 0.760 149 L CB -0.878 41.084 42.059 -0.160 0.000 0.910 149 L HN 0.147 nan 8.230 nan 0.000 0.437 150 N N 0.377 119.005 118.700 -0.120 0.000 2.149 150 N HA -0.172 4.568 4.740 0.000 0.000 0.188 150 N C 1.893 177.375 175.510 -0.045 0.000 1.019 150 N CA 1.351 54.365 53.050 -0.061 0.000 0.857 150 N CB -0.313 38.166 38.487 -0.013 0.000 0.997 150 N HN 0.301 nan 8.380 nan 0.000 0.426 151 L N -0.011 121.199 121.223 -0.023 0.000 2.072 151 L HA -0.044 4.296 4.340 0.000 0.000 0.205 151 L C 2.157 179.058 176.870 0.053 0.000 1.079 151 L CA 0.566 55.476 54.840 0.116 0.000 0.752 151 L CB -0.410 41.736 42.059 0.145 0.000 0.906 151 L HN -0.052 nan 8.230 nan 0.000 0.436 152 V N -0.206 119.586 119.914 -0.203 0.000 2.515 152 V HA -0.252 3.868 4.120 0.000 0.000 0.250 152 V C 2.380 178.424 176.094 -0.084 0.000 1.058 152 V CA 1.605 63.811 62.300 -0.156 0.000 1.064 152 V CB -0.671 30.916 31.823 -0.393 0.000 0.675 152 V HN 0.395 nan 8.190 nan 0.000 0.461 153 K N 0.229 120.552 120.400 -0.128 0.000 2.147 153 K HA -0.186 4.134 4.320 0.000 0.000 0.205 153 K C 2.260 178.784 176.600 -0.127 0.000 1.049 153 K CA 1.482 57.706 56.287 -0.104 0.000 0.936 153 K CB -0.113 32.326 32.500 -0.102 0.000 0.722 153 K HN 0.406 nan 8.250 nan 0.000 0.446 154 K N -0.551 119.734 120.400 -0.192 0.000 2.202 154 K HA -0.025 4.295 4.320 0.000 0.000 0.201 154 K C 1.109 177.377 176.600 -0.553 0.000 1.051 154 K CA 0.824 56.856 56.287 -0.426 0.000 0.977 154 K CB 0.284 32.388 32.500 -0.660 0.000 0.792 154 K HN 0.072 nan 8.250 nan 0.000 0.469 155 Y N -0.331 119.907 120.300 -0.103 0.000 2.498 155 Y HA 0.284 4.834 4.550 -0.000 0.000 0.259 155 Y C 1.103 177.124 175.900 0.202 0.000 1.086 155 Y CA 0.288 58.355 58.100 -0.055 0.000 1.287 155 Y CB 0.929 39.242 38.460 -0.245 0.000 1.146 155 Y HN 0.276 nan 8.280 nan 0.000 0.523 156 G N 1.016 109.992 108.800 0.292 0.000 2.593 156 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 156 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 156 G C -1.097 174.015 174.900 0.353 0.000 1.312 156 G CA -0.359 44.907 45.100 0.277 0.000 0.896 156 G HN 0.137 nan 8.290 nan 0.000 0.574 157 L N 0.078 121.442 121.223 0.235 0.000 2.434 157 L HA 0.817 5.157 4.340 0.000 0.000 0.260 157 L C 0.262 177.031 176.870 -0.168 0.000 0.983 157 L CA -1.058 53.842 54.840 0.099 0.000 0.820 157 L CB 2.200 44.420 42.059 0.269 0.000 1.361 157 L HN 0.977 nan 8.230 nan 0.000 0.410 158 I N -1.117 119.113 120.570 -0.566 0.000 2.969 158 I HA 0.706 4.876 4.170 0.000 0.000 0.307 158 I C -2.787 172.835 176.117 -0.824 0.000 1.149 158 I CA -2.677 58.058 61.300 -0.942 0.000 1.008 158 I CB 2.391 39.692 38.000 -1.165 0.000 1.232 158 I HN 0.224 nan 8.210 nan 0.000 0.435 159 P HA 0.111 nan 4.420 nan 0.000 0.271 159 P C 0.080 176.960 177.300 -0.700 0.000 1.218 159 P CA -0.309 62.228 63.100 -0.937 0.000 0.780 159 P CB 0.802 31.580 31.700 -1.537 0.000 0.901 160 K N 2.299 122.350 120.400 -0.581 0.000 2.211 160 K HA -0.204 4.116 4.320 0.000 0.000 0.204 160 K C 0.765 177.205 176.600 -0.268 0.000 1.047 160 K CA 1.553 57.619 56.287 -0.368 0.000 0.935 160 K CB -0.249 32.046 32.500 -0.342 0.000 0.728 160 K HN 0.365 nan 8.250 nan 0.000 0.452 161 D N 0.796 121.043 120.400 -0.256 0.000 2.265 161 D HA -0.164 4.476 4.640 0.000 0.000 0.208 161 D C 1.617 177.856 176.300 -0.101 0.000 0.977 161 D CA 0.960 54.910 54.000 -0.082 0.000 0.871 161 D CB 0.069 40.961 40.800 0.153 0.000 0.925 161 D HN 0.346 nan 8.370 nan 0.000 0.485 162 L N -1.540 119.542 121.223 -0.236 0.000 2.529 162 L HA 0.060 4.400 4.340 0.000 0.000 0.223 162 L C -0.057 176.794 176.870 -0.030 0.000 1.113 162 L CA 0.101 54.833 54.840 -0.181 0.000 0.861 162 L CB 0.294 42.111 42.059 -0.405 0.000 1.012 162 L HN -0.041 nan 8.230 nan 0.000 0.461 163 Y N 0.267 120.437 120.300 -0.216 0.000 2.299 163 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 163 Y C 0.027 175.850 175.900 -0.127 0.000 1.187 163 Y CA -0.967 57.046 58.100 -0.146 0.000 1.378 163 Y CB 0.279 38.661 38.460 -0.130 0.000 1.205 163 Y HN -0.078 nan 8.280 nan 0.000 0.441 164 G N 1.683 110.315 108.800 -0.279 0.000 2.642 164 G HA2 0.260 4.220 3.960 0.000 0.000 0.291 164 G HA3 0.260 4.220 3.960 0.000 0.000 0.291 164 G C -0.620 174.120 174.900 -0.266 0.000 1.345 164 G CA -0.716 44.246 45.100 -0.229 0.000 1.043 164 G HN 0.511 nan 8.290 nan 0.000 0.528 165 D N 0.294 120.602 120.400 -0.153 0.000 2.519 165 D HA 0.148 4.788 4.640 0.000 0.000 0.238 165 D C 2.111 178.354 176.300 -0.094 0.000 1.192 165 D CA -0.086 53.850 54.000 -0.108 0.000 0.835 165 D CB 0.291 41.064 40.800 -0.045 0.000 0.975 165 D HN 0.175 nan 8.370 nan 0.000 0.490 166 L N 0.286 121.432 121.223 -0.129 0.000 1.989 166 L HA -0.023 4.317 4.340 0.000 0.000 0.211 166 L C -0.880 175.952 176.870 -0.062 0.000 1.071 166 L CA 0.732 55.516 54.840 -0.093 0.000 0.749 166 L CB -1.782 40.208 42.059 -0.115 0.000 0.890 166 L HN 0.125 nan 8.230 nan 0.000 0.431 167 P HA -0.102 nan 4.420 nan 0.000 0.268 167 P C 0.161 177.472 177.300 0.019 0.000 1.205 167 P CA 0.219 63.296 63.100 -0.037 0.000 0.771 167 P CB 0.298 31.948 31.700 -0.083 0.000 0.858 168 Y N 2.625 122.899 120.300 -0.043 0.000 2.102 168 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 168 Y C 2.054 177.974 175.900 0.032 0.000 1.178 168 Y CA 2.429 60.526 58.100 -0.005 0.000 1.146 168 Y CB -0.707 37.753 38.460 0.000 0.000 0.968 168 Y HN 0.275 nan 8.280 nan 0.000 0.504 169 S N -0.727 114.997 115.700 0.041 0.000 2.507 169 S HA -0.150 4.320 4.470 0.000 0.000 0.235 169 S C 1.904 176.585 174.600 0.135 0.000 0.988 169 S CA 1.263 59.480 58.200 0.028 0.000 0.944 169 S CB -0.757 62.427 63.200 -0.026 0.000 0.762 169 S HN 0.797 nan 8.310 nan 0.000 0.526 170 T N -0.163 114.439 114.554 0.080 0.000 3.023 170 T HA -0.042 4.308 4.350 0.000 0.000 0.266 170 T C 1.541 176.220 174.700 -0.036 0.000 1.093 170 T CA 1.419 63.604 62.100 0.142 0.000 1.129 170 T CB -0.409 68.506 68.868 0.078 0.000 0.899 170 T HN 0.472 nan 8.240 nan 0.000 0.491 171 T N -1.921 112.567 114.554 -0.110 0.000 3.043 171 T HA 0.699 5.049 4.350 0.000 0.000 0.272 171 T C 0.468 175.046 174.700 -0.203 0.000 0.990 171 T CA -0.033 61.983 62.100 -0.139 0.000 0.897 171 T CB 0.421 69.221 68.868 -0.113 0.000 1.111 171 T HN 0.537 nan 8.240 nan 0.000 0.529 172 A N 1.407 124.051 122.820 -0.293 0.000 3.277 172 A HA 0.598 4.918 4.320 0.000 0.000 0.281 172 A C 0.940 178.430 177.584 -0.157 0.000 1.179 172 A CA -0.088 51.758 52.037 -0.318 0.000 0.879 172 A CB 0.019 18.611 19.000 -0.680 0.000 1.374 172 A HN 0.369 nan 8.150 nan 0.000 0.590 173 S N 0.194 115.925 115.700 0.051 0.000 2.562 173 S HA -0.063 4.407 4.470 0.000 0.000 0.221 173 S C 1.710 176.415 174.600 0.176 0.000 0.975 173 S CA 0.691 59.039 58.200 0.246 0.000 0.918 173 S CB -0.285 63.165 63.200 0.416 0.000 0.772 173 S HN 0.708 nan 8.310 nan 0.000 0.531 174 R N 1.802 122.360 120.500 0.097 0.000 2.094 174 R HA -0.189 4.151 4.340 0.000 0.000 0.239 174 R C 2.252 178.590 176.300 0.064 0.000 1.137 174 R CA 1.908 58.045 56.100 0.062 0.000 0.943 174 R CB -0.312 30.016 30.300 0.047 0.000 0.850 174 R HN 0.356 nan 8.270 nan 0.000 0.433 175 K N 0.081 120.553 120.400 0.120 0.000 2.002 175 K HA -0.193 4.127 4.320 0.000 0.000 0.209 175 K C 1.700 178.332 176.600 0.053 0.000 1.048 175 K CA 1.742 58.093 56.287 0.107 0.000 0.930 175 K CB -0.843 31.769 32.500 0.187 0.000 0.714 175 K HN 0.322 nan 8.250 nan 0.000 0.438 176 W N 2.230 123.403 121.300 -0.212 0.000 2.302 176 W HA -0.224 4.437 4.660 0.000 0.000 0.320 176 W C 1.589 177.878 176.519 -0.383 0.000 1.241 176 W CA 2.016 59.032 57.345 -0.547 0.000 1.264 176 W CB -1.002 28.175 29.460 -0.471 0.000 1.154 176 W HN 0.215 nan 8.180 nan 0.000 0.483 177 N N -0.310 118.268 118.700 -0.203 0.000 2.166 177 N HA -0.183 4.557 4.740 0.000 0.000 0.186 177 N C 2.001 177.358 175.510 -0.255 0.000 1.019 177 N CA 1.840 54.694 53.050 -0.327 0.000 0.856 177 N CB -1.014 37.353 38.487 -0.200 0.000 0.993 177 N HN 0.226 nan 8.380 nan 0.000 0.426 178 S N 0.604 116.211 115.700 -0.155 0.000 2.368 178 S HA 0.049 4.519 4.470 0.000 0.000 0.224 178 S C 2.045 176.558 174.600 -0.144 0.000 1.029 178 S CA 0.489 58.612 58.200 -0.128 0.000 0.988 178 S CB -0.147 63.013 63.200 -0.066 0.000 0.838 178 S HN 0.214 nan 8.310 nan 0.000 0.462 179 L N 0.822 121.963 121.223 -0.137 0.000 2.056 179 L HA -0.044 4.296 4.340 0.000 0.000 0.207 179 L C 2.479 179.240 176.870 -0.181 0.000 1.078 179 L CA 1.027 55.797 54.840 -0.117 0.000 0.749 179 L CB -0.479 41.540 42.059 -0.067 0.000 0.901 179 L HN 0.343 nan 8.230 nan 0.000 0.433 180 L N -1.006 120.052 121.223 -0.276 0.000 2.056 180 L HA -0.175 4.165 4.340 0.000 0.000 0.207 180 L C 2.611 179.281 176.870 -0.334 0.000 1.078 180 L CA 1.378 56.023 54.840 -0.325 0.000 0.749 180 L CB -0.723 41.054 42.059 -0.470 0.000 0.901 180 L HN 0.224 nan 8.230 nan 0.000 0.433 181 T N -1.249 113.110 114.554 -0.324 0.000 2.788 181 T HA -0.176 4.174 4.350 0.000 0.000 0.268 181 T C 1.887 176.417 174.700 -0.283 0.000 1.044 181 T CA 1.840 63.739 62.100 -0.334 0.000 1.139 181 T CB -0.205 68.493 68.868 -0.284 0.000 0.867 181 T HN 0.330 nan 8.240 nan 0.000 0.454 182 T N 1.908 116.330 114.554 -0.221 0.000 2.746 182 T HA -0.078 4.272 4.350 0.000 0.000 0.267 182 T C 2.113 176.676 174.700 -0.227 0.000 1.039 182 T CA 0.901 62.896 62.100 -0.175 0.000 1.142 182 T CB -0.086 68.707 68.868 -0.126 0.000 0.866 182 T HN 0.191 nan 8.240 nan 0.000 0.444 183 K N 0.940 121.154 120.400 -0.311 0.000 2.026 183 K HA 0.085 4.405 4.320 0.000 0.000 0.208 183 K C 2.311 178.498 176.600 -0.688 0.000 1.048 183 K CA 0.965 56.935 56.287 -0.529 0.000 0.929 183 K CB -0.733 31.433 32.500 -0.556 0.000 0.713 183 K HN 0.356 nan 8.250 nan 0.000 0.439 184 L N 0.351 121.286 121.223 -0.480 0.000 2.079 184 L HA -0.183 4.157 4.340 0.000 0.000 0.210 184 L C 2.523 179.372 176.870 -0.035 0.000 1.081 184 L CA 1.252 55.921 54.840 -0.284 0.000 0.752 184 L CB -0.310 41.412 42.059 -0.562 0.000 0.896 184 L HN 0.151 nan 8.230 nan 0.000 0.433 185 R N -0.412 120.015 120.500 -0.120 0.000 2.148 185 R HA -0.161 4.179 4.340 0.000 0.000 0.227 185 R C 2.228 178.568 176.300 0.067 0.000 1.103 185 R CA 1.065 57.184 56.100 0.031 0.000 0.983 185 R CB -0.129 30.150 30.300 -0.035 0.000 0.874 185 R HN 0.419 nan 8.270 nan 0.000 0.451 186 E N 0.210 120.400 120.200 -0.016 0.000 2.072 186 E HA -0.155 4.195 4.350 0.000 0.000 0.190 186 E C 1.301 178.047 176.600 0.244 0.000 0.982 186 E CA 0.902 57.334 56.400 0.053 0.000 0.803 186 E CB 0.068 29.749 29.700 -0.032 0.000 0.755 186 E HN 0.156 nan 8.360 nan 0.000 0.453 187 F N 1.219 121.227 119.950 0.096 0.000 2.171 187 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 187 F C 2.506 178.368 175.800 0.104 0.000 1.090 187 F CA 0.805 58.867 58.000 0.103 0.000 1.293 187 F CB -1.356 37.724 39.000 0.132 0.000 1.013 187 F HN 0.119 nan 8.300 nan 0.000 0.486 188 A N -0.148 122.886 122.820 0.356 0.000 1.908 188 A HA -0.255 4.065 4.320 0.000 0.000 0.218 188 A C 2.283 179.933 177.584 0.110 0.000 1.181 188 A CA 1.916 54.065 52.037 0.186 0.000 0.627 188 A CB -0.908 18.235 19.000 0.239 0.000 0.818 188 A HN 0.433 nan 8.150 nan 0.000 0.445 189 E N -0.849 119.427 120.200 0.127 0.000 2.047 189 E HA -0.154 4.196 4.350 0.000 0.000 0.191 189 E C 1.971 178.615 176.600 0.073 0.000 0.987 189 E CA 1.605 58.055 56.400 0.083 0.000 0.799 189 E CB -0.218 29.528 29.700 0.077 0.000 0.752 189 E HN 0.524 nan 8.360 nan 0.000 0.449 190 T N 1.653 116.270 114.554 0.105 0.000 2.720 190 T HA -0.165 4.185 4.350 0.000 0.000 0.268 190 T C 1.872 176.591 174.700 0.031 0.000 1.037 190 T CA 1.255 63.400 62.100 0.074 0.000 1.144 190 T CB -0.169 68.761 68.868 0.103 0.000 0.864 190 T HN 0.154 nan 8.240 nan 0.000 0.444 191 L N 0.089 121.330 121.223 0.029 0.000 2.005 191 L HA -0.044 4.296 4.340 0.000 0.000 0.207 191 L C 2.931 179.792 176.870 -0.014 0.000 1.072 191 L CA 1.404 56.238 54.840 -0.009 0.000 0.744 191 L CB -0.408 41.636 42.059 -0.025 0.000 0.895 191 L HN 0.128 nan 8.230 nan 0.000 0.433 192 R N -0.767 119.728 120.500 -0.008 0.000 2.105 192 R HA -0.140 4.200 4.340 0.000 0.000 0.239 192 R C 2.257 178.555 176.300 -0.004 0.000 1.135 192 R CA 1.868 57.961 56.100 -0.012 0.000 0.967 192 R CB -0.563 29.733 30.300 -0.006 0.000 0.861 192 R HN 0.326 nan 8.270 nan 0.000 0.442 193 T N 0.515 115.073 114.554 0.007 0.000 2.746 193 T HA -0.120 4.230 4.350 0.000 0.000 0.267 193 T C 1.815 176.515 174.700 0.000 0.000 1.039 193 T CA 1.446 63.550 62.100 0.008 0.000 1.142 193 T CB -0.138 68.740 68.868 0.017 0.000 0.866 193 T HN 0.383 nan 8.240 nan 0.000 0.444 194 A N 0.534 123.351 122.820 -0.004 0.000 2.119 194 A HA 0.237 4.557 4.320 0.000 0.000 0.216 194 A C 2.035 179.610 177.584 -0.015 0.000 1.152 194 A CA 0.658 52.689 52.037 -0.010 0.000 0.708 194 A CB -0.496 18.494 19.000 -0.017 0.000 0.805 194 A HN 0.477 nan 8.150 nan 0.000 0.460 195 L N -1.171 120.042 121.223 -0.017 0.000 2.558 195 L HA 0.028 4.368 4.340 0.000 0.000 0.225 195 L C 2.172 179.033 176.870 -0.016 0.000 1.128 195 L CA 0.397 55.225 54.840 -0.021 0.000 0.868 195 L CB -0.092 41.950 42.059 -0.028 0.000 1.006 195 L HN 0.303 nan 8.230 nan 0.000 0.454 196 K N 0.263 120.656 120.400 -0.011 0.000 2.025 196 K HA -0.161 4.159 4.320 0.000 0.000 0.207 196 K C 1.745 178.340 176.600 -0.009 0.000 1.049 196 K CA 1.543 57.825 56.287 -0.008 0.000 0.933 196 K CB 0.139 32.637 32.500 -0.004 0.000 0.714 196 K HN 0.336 nan 8.250 nan 0.000 0.438 197 E N 0.412 120.607 120.200 -0.008 0.000 2.022 197 E HA 0.007 4.357 4.350 0.000 0.000 0.193 197 E C 0.375 176.969 176.600 -0.011 0.000 0.969 197 E CA 0.445 56.840 56.400 -0.008 0.000 0.834 197 E CB -0.166 29.530 29.700 -0.007 0.000 0.798 197 E HN 0.031 nan 8.360 nan 0.000 0.467 198 R N 1.242 121.735 120.500 -0.013 0.000 2.694 198 R HA 0.222 4.562 4.340 0.000 0.000 0.268 198 R C 0.372 176.661 176.300 -0.018 0.000 1.061 198 R CA -0.032 56.059 56.100 -0.015 0.000 1.133 198 R CB 0.619 30.909 30.300 -0.016 0.000 1.020 198 R HN 0.183 nan 8.270 nan 0.000 0.475 199 S N 0.873 116.562 115.700 -0.019 0.000 2.632 199 S HA 0.226 4.696 4.470 0.000 0.000 0.267 199 S C 1.277 175.862 174.600 -0.026 0.000 1.276 199 S CA -0.083 58.104 58.200 -0.022 0.000 0.998 199 S CB 1.542 64.730 63.200 -0.020 0.000 0.953 199 S HN 0.649 nan 8.310 nan 0.000 0.547 200 A N 1.738 124.540 122.820 -0.030 0.000 1.972 200 A HA -0.070 4.250 4.320 0.000 0.000 0.219 200 A C 1.496 179.061 177.584 -0.033 0.000 1.169 200 A CA 1.952 53.968 52.037 -0.035 0.000 0.635 200 A CB -1.206 17.770 19.000 -0.041 0.000 0.810 200 A HN 1.005 nan 8.150 nan 0.000 0.446 201 D N -0.613 119.770 120.400 -0.028 0.000 2.355 201 D HA -0.012 4.628 4.640 0.000 0.000 0.218 201 D C 0.469 176.755 176.300 -0.023 0.000 1.004 201 D CA 0.156 54.141 54.000 -0.025 0.000 0.880 201 D CB -0.224 40.563 40.800 -0.023 0.000 0.911 201 D HN 0.284 nan 8.370 nan 0.000 0.528 202 D N 0.740 121.127 120.400 -0.023 0.000 2.458 202 D HA -0.086 4.554 4.640 0.000 0.000 0.243 202 D C 1.274 177.562 176.300 -0.021 0.000 1.146 202 D CA 0.158 54.146 54.000 -0.020 0.000 0.877 202 D CB 1.494 42.282 40.800 -0.019 0.000 1.176 202 D HN -0.000 nan 8.370 nan 0.000 0.461 203 S N 3.388 119.077 115.700 -0.018 0.000 2.409 203 S HA -0.239 4.231 4.470 0.000 0.000 0.237 203 S C 2.062 176.649 174.600 -0.020 0.000 1.060 203 S CA 1.299 59.488 58.200 -0.018 0.000 1.052 203 S CB -0.197 62.995 63.200 -0.015 0.000 0.871 203 S HN 0.625 nan 8.310 nan 0.000 0.465 204 I N 0.928 121.486 120.570 -0.021 0.000 2.315 204 I HA -0.130 4.040 4.170 0.000 0.000 0.248 204 I C 1.999 178.098 176.117 -0.031 0.000 1.117 204 I CA 0.740 62.026 61.300 -0.023 0.000 1.404 204 I CB -0.276 37.712 38.000 -0.020 0.000 1.071 204 I HN 0.333 nan 8.210 nan 0.000 0.419 205 I N 0.207 120.758 120.570 -0.031 0.000 2.315 205 I HA -0.169 4.001 4.170 0.000 0.000 0.248 205 I C 2.631 178.722 176.117 -0.042 0.000 1.117 205 I CA 1.316 62.593 61.300 -0.039 0.000 1.404 205 I CB -1.122 36.856 38.000 -0.037 0.000 1.071 205 I HN 0.059 nan 8.210 nan 0.000 0.419 206 V N 0.808 120.701 119.914 -0.035 0.000 2.343 206 V HA -0.267 3.853 4.120 0.000 0.000 0.247 206 V C 2.572 178.645 176.094 -0.034 0.000 1.051 206 V CA 2.284 64.564 62.300 -0.033 0.000 1.036 206 V CB -1.167 30.641 31.823 -0.026 0.000 0.654 206 V HN 0.414 nan 8.190 nan 0.000 0.451 207 T N 0.209 114.743 114.554 -0.033 0.000 2.777 207 T HA -0.136 4.214 4.350 0.000 0.000 0.266 207 T C 1.888 176.558 174.700 -0.050 0.000 1.040 207 T CA 1.543 63.623 62.100 -0.033 0.000 1.141 207 T CB -0.308 68.544 68.868 -0.027 0.000 0.868 207 T HN 0.256 nan 8.240 nan 0.000 0.444 208 L N 1.384 122.570 121.223 -0.061 0.000 2.046 208 L HA -0.014 4.326 4.340 0.000 0.000 0.208 208 L C 2.440 179.234 176.870 -0.126 0.000 1.077 208 L CA 1.707 56.490 54.840 -0.095 0.000 0.747 208 L CB -0.457 41.550 42.059 -0.086 0.000 0.896 208 L HN 0.094 nan 8.230 nan 0.000 0.432 209 R N -0.777 119.668 120.500 -0.091 0.000 2.096 209 R HA -0.187 4.153 4.340 0.000 0.000 0.235 209 R C 2.211 178.473 176.300 -0.065 0.000 1.127 209 R CA 1.516 57.566 56.100 -0.083 0.000 0.968 209 R CB -0.305 29.964 30.300 -0.052 0.000 0.861 209 R HN 0.538 nan 8.270 nan 0.000 0.440 210 E N 1.005 121.176 120.200 -0.049 0.000 2.107 210 E HA -0.190 4.160 4.350 0.000 0.000 0.191 210 E C 1.829 178.414 176.600 -0.026 0.000 0.982 210 E CA 0.889 57.275 56.400 -0.024 0.000 0.809 210 E CB 0.201 29.891 29.700 -0.016 0.000 0.756 210 E HN 0.353 nan 8.360 nan 0.000 0.459 211 Q N -0.197 119.568 119.800 -0.058 0.000 2.170 211 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 211 Q C 2.149 178.088 176.000 -0.101 0.000 0.976 211 Q CA 1.594 57.360 55.803 -0.061 0.000 0.858 211 Q CB -0.059 28.628 28.738 -0.083 0.000 0.907 211 Q HN 0.391 nan 8.270 nan 0.000 0.433 212 M N 0.012 119.482 119.600 -0.217 0.000 2.156 212 M HA -0.185 4.295 4.480 0.000 0.000 0.264 212 M C 2.095 178.421 176.300 0.043 0.000 1.067 212 M CA 1.436 56.535 55.300 -0.335 0.000 1.131 212 M CB -0.056 32.224 32.600 -0.534 0.000 1.368 212 M HN 0.182 nan 8.290 nan 0.000 0.416 213 Q N -0.271 119.562 119.800 0.056 0.000 2.084 213 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 213 Q C 2.133 178.250 176.000 0.195 0.000 0.978 213 Q CA 1.467 57.350 55.803 0.134 0.000 0.844 213 Q CB -0.281 28.515 28.738 0.096 0.000 0.898 213 Q HN 0.452 nan 8.270 nan 0.000 0.426 214 R N 0.730 121.321 120.500 0.152 0.000 2.073 214 R HA -0.207 4.133 4.340 0.000 0.000 0.234 214 R C 2.024 178.476 176.300 0.253 0.000 1.134 214 R CA 1.649 57.870 56.100 0.201 0.000 0.952 214 R CB 0.016 30.391 30.300 0.125 0.000 0.850 214 R HN 0.092 nan 8.270 nan 0.000 0.433 215 E N 0.344 120.676 120.200 0.220 0.000 2.150 215 E HA -0.109 4.241 4.350 0.000 0.000 0.193 215 E C 1.774 178.535 176.600 0.268 0.000 0.985 215 E CA 1.156 57.712 56.400 0.261 0.000 0.814 215 E CB -0.066 29.842 29.700 0.346 0.000 0.752 215 E HN 0.412 nan 8.360 nan 0.000 0.466 216 I N -0.262 120.484 120.570 0.292 0.000 2.163 216 I HA -0.209 3.961 4.170 0.000 0.000 0.240 216 I C 2.013 178.221 176.117 0.152 0.000 1.081 216 I CA 0.972 62.393 61.300 0.201 0.000 1.353 216 I CB -0.326 37.792 38.000 0.197 0.000 1.054 216 I HN 0.148 nan 8.210 nan 0.000 0.407 217 F N 1.858 121.890 119.950 0.137 0.000 2.095 217 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 217 F C 2.741 178.659 175.800 0.196 0.000 1.104 217 F CA 1.767 59.864 58.000 0.161 0.000 1.232 217 F CB -0.395 38.703 39.000 0.163 0.000 0.987 217 F HN -0.124 nan 8.300 nan 0.000 0.475 218 R N 0.449 120.986 120.500 0.062 0.000 2.083 218 R HA -0.179 4.162 4.340 0.000 0.000 0.237 218 R C 2.303 178.608 176.300 0.007 0.000 1.137 218 R CA 2.094 58.209 56.100 0.024 0.000 0.951 218 R CB -0.624 29.761 30.300 0.141 0.000 0.851 218 R HN 0.431 nan 8.270 nan 0.000 0.434 219 L N 0.086 121.370 121.223 0.101 0.000 2.093 219 L HA -0.156 4.184 4.340 0.000 0.000 0.208 219 L C 2.698 179.792 176.870 0.373 0.000 1.085 219 L CA 1.203 56.178 54.840 0.224 0.000 0.755 219 L CB -0.272 41.915 42.059 0.213 0.000 0.904 219 L HN 0.293 nan 8.230 nan 0.000 0.435 220 M N -0.472 119.269 119.600 0.235 0.000 2.159 220 M HA -0.165 4.315 4.480 0.000 0.000 0.263 220 M C 2.526 178.986 176.300 0.267 0.000 1.063 220 M CA 1.942 57.498 55.300 0.427 0.000 1.110 220 M CB -0.376 32.275 32.600 0.086 0.000 1.374 220 M HN 0.384 nan 8.290 nan 0.000 0.411 221 S N 0.399 116.057 115.700 -0.069 0.000 2.507 221 S HA -0.043 4.427 4.470 0.000 0.000 0.235 221 S C 1.650 176.205 174.600 -0.076 0.000 0.988 221 S CA 0.669 58.805 58.200 -0.107 0.000 0.944 221 S CB -0.656 62.361 63.200 -0.304 0.000 0.762 221 S HN 0.495 nan 8.310 nan 0.000 0.526 222 L N -1.156 120.019 121.223 -0.080 0.000 2.240 222 L HA 0.170 4.510 4.340 0.000 0.000 0.211 222 L C 1.745 178.258 176.870 -0.596 0.000 1.106 222 L CA 1.014 55.665 54.840 -0.315 0.000 0.793 222 L CB -0.350 41.468 42.059 -0.401 0.000 0.927 222 L HN 0.320 nan 8.230 nan 0.000 0.446 223 F N -1.405 118.352 119.950 -0.322 0.000 2.678 223 F HA 0.261 4.788 4.527 0.000 0.000 0.291 223 F C 0.824 176.297 175.800 -0.546 0.000 1.123 223 F CA 0.265 57.901 58.000 -0.607 0.000 1.395 223 F CB 0.374 38.497 39.000 -1.460 0.000 1.121 223 F HN -0.123 nan 8.300 nan 0.000 0.592 224 M N -0.252 119.231 119.600 -0.195 0.000 2.421 224 M HA 0.234 4.714 4.480 0.000 0.000 0.287 224 M C -1.539 174.804 176.300 0.071 0.000 1.183 224 M CA -0.795 54.490 55.300 -0.024 0.000 0.916 224 M CB 2.457 35.165 32.600 0.181 0.000 1.701 224 M HN -0.274 nan 8.290 nan 0.000 0.470 225 D N 2.064 122.470 120.400 0.009 0.000 2.313 225 D HA 0.339 4.979 4.640 0.000 0.000 0.247 225 D C -0.420 175.717 176.300 -0.272 0.000 1.094 225 D CA -0.201 53.784 54.000 -0.024 0.000 0.925 225 D CB 1.495 42.311 40.800 0.027 0.000 1.188 225 D HN 0.545 nan 8.370 nan 0.000 0.430 226 I N 1.270 121.659 120.570 -0.302 0.000 2.696 226 I HA 0.090 4.260 4.170 0.000 0.000 0.284 226 I C -2.127 173.693 176.117 -0.494 0.000 1.129 226 I CA -1.581 59.334 61.300 -0.642 0.000 1.410 226 I CB 0.886 38.898 38.000 0.021 0.000 1.399 226 I HN 0.033 nan 8.210 nan 0.000 0.579 227 P HA -0.016 nan 4.420 nan 0.000 0.267 227 P C -2.033 175.152 177.300 -0.192 0.000 1.195 227 P CA -0.600 62.098 63.100 -0.670 0.000 0.773 227 P CB -0.035 31.371 31.700 -0.491 0.000 0.837 228 P HA -0.069 nan 4.420 nan 0.000 0.223 228 P C 0.028 177.353 177.300 0.042 0.000 1.151 228 P CA 1.284 64.385 63.100 0.001 0.000 0.787 228 P CB 0.182 31.893 31.700 0.019 0.000 0.788 229 V N -4.429 115.526 119.914 0.068 0.000 3.007 229 V HA 0.475 4.595 4.120 0.000 0.000 0.311 229 V C -0.392 175.807 176.094 0.175 0.000 1.120 229 V CA -1.266 61.108 62.300 0.123 0.000 0.980 229 V CB 1.850 33.775 31.823 0.170 0.000 1.033 229 V HN -0.168 nan 8.190 nan 0.000 0.429 230 Q N 2.290 122.182 119.800 0.154 0.000 2.382 230 Q HA 0.345 4.685 4.340 0.000 0.000 0.229 230 Q C -1.812 174.296 176.000 0.180 0.000 1.006 230 Q CA -1.388 54.511 55.803 0.160 0.000 0.916 230 Q CB 1.109 29.903 28.738 0.095 0.000 1.235 230 Q HN 0.605 nan 8.270 nan 0.000 0.512 231 P HA -0.153 nan 4.420 nan 0.000 0.218 231 P C 0.204 177.566 177.300 0.102 0.000 1.148 231 P CA 1.361 64.554 63.100 0.155 0.000 0.822 231 P CB 0.292 32.023 31.700 0.052 0.000 0.784 232 N N -0.926 117.811 118.700 0.061 0.000 2.236 232 N HA 0.015 4.755 4.740 0.000 0.000 0.196 232 N C 0.352 175.887 175.510 0.042 0.000 1.114 232 N CA 0.101 53.175 53.050 0.040 0.000 0.859 232 N CB 0.504 38.998 38.487 0.012 0.000 0.982 232 N HN 0.339 nan 8.380 nan 0.000 0.493 233 E N 1.278 121.518 120.200 0.067 0.000 2.301 233 E HA 0.102 4.452 4.350 0.000 0.000 0.275 233 E C -0.485 176.149 176.600 0.056 0.000 1.030 233 E CA -0.398 56.040 56.400 0.062 0.000 0.852 233 E CB 0.971 30.720 29.700 0.082 0.000 1.060 233 E HN 0.071 nan 8.360 nan 0.000 0.401 234 Q N 2.623 122.434 119.800 0.018 0.000 2.327 234 Q HA 0.251 4.591 4.340 0.000 0.000 0.254 234 Q C -0.663 175.355 176.000 0.030 0.000 0.952 234 Q CA -0.226 55.545 55.803 -0.054 0.000 0.884 234 Q CB 0.659 29.364 28.738 -0.055 0.000 1.224 234 Q HN 0.381 nan 8.270 nan 0.000 0.422 235 F N -1.841 118.128 119.950 0.033 0.000 2.579 235 F HA 0.677 5.204 4.527 -0.000 0.000 0.324 235 F C -0.463 175.378 175.800 0.068 0.000 1.058 235 F CA -1.133 56.881 58.000 0.024 0.000 0.944 235 F CB 1.186 40.161 39.000 -0.042 0.000 1.245 235 F HN 0.141 nan 8.300 nan 0.000 0.477 236 T N 2.015 116.817 114.554 0.413 0.000 2.770 236 T HA 0.297 4.647 4.350 0.000 0.000 0.283 236 T C -2.068 172.933 174.700 0.502 0.000 0.988 236 T CA -0.073 62.229 62.100 0.336 0.000 0.957 236 T CB 0.526 69.510 68.868 0.193 0.000 0.930 236 T HN 0.684 nan 8.240 nan 0.000 0.443 237 W N 3.869 125.350 121.300 0.302 0.000 2.619 237 W HA 0.501 5.161 4.660 0.000 0.000 0.327 237 W C -0.882 175.803 176.519 0.277 0.000 1.027 237 W CA -1.125 56.371 57.345 0.253 0.000 1.233 237 W CB 0.851 30.465 29.460 0.257 0.000 1.370 237 W HN 0.560 nan 8.180 nan 0.000 0.453 238 E N 5.539 125.715 120.200 -0.039 0.000 2.197 238 E HA 0.359 4.709 4.350 0.000 0.000 0.281 238 E C -1.068 175.308 176.600 -0.374 0.000 0.995 238 E CA -0.595 55.682 56.400 -0.205 0.000 0.808 238 E CB 1.516 31.176 29.700 -0.065 0.000 1.093 238 E HN 0.431 nan 8.360 nan 0.000 0.394 239 Y N -1.204 118.779 120.300 -0.527 0.000 2.705 239 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 239 Y C -1.579 174.203 175.900 -0.196 0.000 1.221 239 Y CA -1.284 56.552 58.100 -0.440 0.000 1.059 239 Y CB 0.740 38.668 38.460 -0.886 0.000 1.298 239 Y HN 0.138 nan 8.280 nan 0.000 0.459 240 V N 2.519 122.455 119.914 0.038 0.000 2.540 240 V HA 0.366 4.486 4.120 0.000 0.000 0.302 240 V C -0.782 175.437 176.094 0.209 0.000 1.035 240 V CA -0.654 61.657 62.300 0.017 0.000 0.873 240 V CB 1.268 33.102 31.823 0.019 0.000 0.992 240 V HN 0.893 nan 8.190 nan 0.000 0.428 241 D N 3.261 123.783 120.400 0.203 0.000 2.451 241 D HA 0.247 4.887 4.640 0.000 0.000 0.259 241 D C 0.874 177.260 176.300 0.143 0.000 1.201 241 D CA -0.722 53.421 54.000 0.238 0.000 1.028 241 D CB 0.718 41.679 40.800 0.268 0.000 1.095 241 D HN 0.371 nan 8.370 nan 0.000 0.539 242 K N -0.790 119.686 120.400 0.126 0.000 2.286 242 K HA -0.137 4.184 4.320 0.000 0.000 0.203 242 K C 0.300 176.941 176.600 0.069 0.000 1.045 242 K CA 1.347 57.688 56.287 0.091 0.000 0.935 242 K CB -0.215 32.333 32.500 0.079 0.000 0.737 242 K HN 0.420 nan 8.250 nan 0.000 0.460 243 D N 0.227 120.667 120.400 0.067 0.000 2.340 243 D HA 0.026 4.666 4.640 0.000 0.000 0.217 243 D C 0.078 176.390 176.300 0.020 0.000 1.081 243 D CA 0.157 54.182 54.000 0.042 0.000 0.842 243 D CB 0.625 41.450 40.800 0.041 0.000 0.934 243 D HN -0.005 nan 8.370 nan 0.000 0.511 244 K N 0.042 120.454 120.400 0.020 0.000 3.434 244 K HA -0.109 4.211 4.320 0.000 0.000 0.303 244 K C -0.130 176.436 176.600 -0.056 0.000 1.351 244 K CA 0.523 56.805 56.287 -0.008 0.000 0.900 244 K CB -1.448 31.047 32.500 -0.009 0.000 1.385 244 K HN 0.201 nan 8.250 nan 0.000 0.477 245 K N 0.737 121.093 120.400 -0.073 0.000 2.174 245 K HA 0.382 4.702 4.320 0.000 0.000 0.275 245 K C 0.639 177.012 176.600 -0.377 0.000 1.015 245 K CA -0.796 55.371 56.287 -0.200 0.000 0.933 245 K CB 0.810 33.209 32.500 -0.170 0.000 1.025 245 K HN -0.075 nan 8.250 nan 0.000 0.463 246 I N 2.670 122.945 120.570 -0.491 0.000 2.577 246 I HA 0.212 4.382 4.170 0.000 0.000 0.300 246 I C 0.412 175.972 176.117 -0.929 0.000 0.990 246 I CA -0.025 60.944 61.300 -0.552 0.000 1.283 246 I CB 0.672 38.476 38.000 -0.326 0.000 1.411 246 I HN 0.398 nan 8.210 nan 0.000 0.515 247 H N 2.275 120.961 119.070 -0.640 0.000 3.037 247 H HA 0.475 5.031 4.556 0.000 0.000 0.355 247 H C -1.205 173.744 175.328 -0.632 0.000 1.263 247 H CA -0.741 54.901 56.048 -0.677 0.000 1.129 247 H CB 2.084 31.254 29.762 -0.987 0.000 1.861 247 H HN 0.359 nan 8.280 nan 0.000 0.546 248 T N 2.620 117.084 114.554 -0.150 0.000 2.840 248 T HA 0.469 4.819 4.350 0.000 0.000 0.287 248 T C 0.333 175.096 174.700 0.105 0.000 0.991 248 T CA -0.509 61.572 62.100 -0.032 0.000 0.964 248 T CB 0.996 69.861 68.868 -0.005 0.000 0.954 248 T HN 0.281 nan 8.240 nan 0.000 0.438 249 I N 2.879 123.583 120.570 0.224 0.000 2.377 249 I HA 0.449 4.619 4.170 0.000 0.000 0.293 249 I C 0.064 176.296 176.117 0.191 0.000 0.987 249 I CA -0.784 60.662 61.300 0.242 0.000 1.185 249 I CB 1.706 39.893 38.000 0.310 0.000 1.341 249 I HN 0.300 nan 8.210 nan 0.000 0.455 250 K N 4.948 125.401 120.400 0.087 0.000 2.307 250 K HA 0.634 4.954 4.320 0.000 0.000 0.263 250 K C -1.021 175.502 176.600 -0.128 0.000 0.973 250 K CA -0.191 56.083 56.287 -0.022 0.000 0.846 250 K CB 1.501 34.010 32.500 0.016 0.000 1.100 250 K HN 0.626 nan 8.250 nan 0.000 0.438 251 S N 1.684 117.097 115.700 -0.477 0.000 2.636 251 S HA 0.451 4.921 4.470 0.000 0.000 0.268 251 S C -1.284 172.859 174.600 -0.761 0.000 1.159 251 S CA -0.664 57.267 58.200 -0.448 0.000 0.815 251 S CB 1.363 64.438 63.200 -0.209 0.000 1.130 251 S HN 0.692 nan 8.310 nan 0.000 0.471 252 T N 0.208 114.578 114.554 -0.307 0.000 2.952 252 T HA 0.637 4.987 4.350 0.000 0.000 0.286 252 T C -2.354 172.417 174.700 0.118 0.000 1.024 252 T CA -1.821 60.210 62.100 -0.115 0.000 1.029 252 T CB 1.163 70.036 68.868 0.008 0.000 1.094 252 T HN 0.285 nan 8.240 nan 0.000 0.515 253 P HA 0.010 nan 4.420 nan 0.000 0.215 253 P C 1.655 179.126 177.300 0.285 0.000 1.153 253 P CA 0.869 64.161 63.100 0.321 0.000 0.853 253 P CB -0.027 31.815 31.700 0.236 0.000 0.788 254 L N -0.604 120.738 121.223 0.198 0.000 2.056 254 L HA -0.156 4.184 4.340 0.000 0.000 0.207 254 L C 2.578 179.534 176.870 0.143 0.000 1.078 254 L CA 1.469 56.396 54.840 0.145 0.000 0.749 254 L CB -0.810 41.294 42.059 0.076 0.000 0.901 254 L HN 0.034 nan 8.230 nan 0.000 0.433 255 E N -0.012 120.272 120.200 0.141 0.000 2.150 255 E HA -0.261 4.089 4.350 0.000 0.000 0.193 255 E C 2.173 178.898 176.600 0.208 0.000 0.985 255 E CA 1.053 57.526 56.400 0.122 0.000 0.814 255 E CB -0.039 29.716 29.700 0.092 0.000 0.752 255 E HN 0.415 nan 8.360 nan 0.000 0.466 256 F N 1.026 121.076 119.950 0.166 0.000 2.186 256 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 256 F C 2.183 178.112 175.800 0.215 0.000 1.090 256 F CA 1.444 59.615 58.000 0.285 0.000 1.307 256 F CB -0.189 39.000 39.000 0.316 0.000 1.019 256 F HN 0.081 nan 8.300 nan 0.000 0.489 257 A N -1.464 121.527 122.820 0.284 0.000 2.015 257 A HA -0.148 4.172 4.320 0.000 0.000 0.219 257 A C 2.235 179.844 177.584 0.041 0.000 1.163 257 A CA 1.846 53.981 52.037 0.163 0.000 0.646 257 A CB -0.943 18.158 19.000 0.168 0.000 0.806 257 A HN 0.451 nan 8.150 nan 0.000 0.448 258 S N -0.937 114.774 115.700 0.018 0.000 2.438 258 S HA -0.023 4.447 4.470 0.000 0.000 0.220 258 S C 2.067 176.599 174.600 -0.112 0.000 1.045 258 S CA 1.136 59.316 58.200 -0.033 0.000 0.940 258 S CB -0.270 62.919 63.200 -0.019 0.000 0.863 258 S HN 0.545 nan 8.310 nan 0.000 0.539 259 K N -1.023 119.283 120.400 -0.157 0.000 2.097 259 K HA -0.067 4.253 4.320 0.000 0.000 0.205 259 K C 1.506 177.746 176.600 -0.599 0.000 1.050 259 K CA 1.596 57.667 56.287 -0.359 0.000 0.938 259 K CB -0.188 32.068 32.500 -0.407 0.000 0.718 259 K HN 0.535 nan 8.250 nan 0.000 0.442 260 Y N -1.177 118.901 120.300 -0.371 0.000 2.464 260 Y HA 0.278 4.828 4.550 -0.000 0.000 0.288 260 Y C 1.977 177.620 175.900 -0.427 0.000 1.133 260 Y CA 0.379 58.179 58.100 -0.500 0.000 1.223 260 Y CB 0.231 38.126 38.460 -0.941 0.000 1.187 260 Y HN 0.077 nan 8.280 nan 0.000 0.539 261 A N -0.020 122.641 122.820 -0.265 0.000 2.251 261 A HA 0.103 4.423 4.320 0.000 0.000 0.209 261 A C 0.737 178.296 177.584 -0.042 0.000 1.187 261 A CA 0.149 52.124 52.037 -0.103 0.000 0.823 261 A CB -0.279 18.725 19.000 0.005 0.000 0.846 261 A HN 0.214 nan 8.150 nan 0.000 0.486 262 K N -1.123 119.230 120.400 -0.080 0.000 3.035 262 K HA -0.200 4.120 4.320 0.000 0.000 0.262 262 K C -0.225 176.373 176.600 -0.003 0.000 1.024 262 K CA 0.625 56.882 56.287 -0.052 0.000 0.748 262 K CB -2.475 29.998 32.500 -0.044 0.000 1.247 262 K HN 0.620 nan 8.250 nan 0.000 0.482 263 L N 1.258 122.492 121.223 0.019 0.000 2.331 263 L HA 0.221 4.561 4.340 0.000 0.000 0.278 263 L C 0.059 176.945 176.870 0.026 0.000 1.106 263 L CA -0.162 54.709 54.840 0.052 0.000 0.824 263 L CB 0.696 42.805 42.059 0.083 0.000 1.142 263 L HN 0.058 nan 8.230 nan 0.000 0.443 264 D N 6.566 126.986 120.400 0.032 0.000 2.454 264 D HA 0.321 4.961 4.640 0.000 0.000 0.247 264 D C -1.951 174.365 176.300 0.026 0.000 1.129 264 D CA -2.048 51.960 54.000 0.014 0.000 0.877 264 D CB 1.840 42.643 40.800 0.005 0.000 1.082 264 D HN 0.258 nan 8.370 nan 0.000 0.537 265 P HA -0.069 nan 4.420 nan 0.000 0.231 265 P C 0.962 178.268 177.300 0.011 0.000 1.158 265 P CA 0.648 63.756 63.100 0.014 0.000 0.763 265 P CB 0.154 31.838 31.700 -0.027 0.000 0.805 266 S N -2.275 113.424 115.700 -0.003 0.000 2.556 266 S HA 0.002 4.472 4.470 0.000 0.000 0.216 266 S C 1.608 176.188 174.600 -0.035 0.000 0.970 266 S CA 0.735 58.925 58.200 -0.018 0.000 0.912 266 S CB -1.297 61.892 63.200 -0.017 0.000 0.790 266 S HN 0.264 nan 8.310 nan 0.000 0.504 267 T N -1.188 113.352 114.554 -0.023 0.000 3.040 267 T HA 0.288 4.638 4.350 0.000 0.000 0.252 267 T C -2.341 172.308 174.700 -0.085 0.000 1.064 267 T CA -0.399 61.672 62.100 -0.047 0.000 1.110 267 T CB -1.379 67.475 68.868 -0.024 0.000 0.921 267 T HN 0.250 nan 8.240 nan 0.000 0.480 268 P HA 0.376 nan 4.420 nan 0.000 0.271 268 P C -0.560 176.612 177.300 -0.215 0.000 1.220 268 P CA -0.216 62.810 63.100 -0.125 0.000 0.768 268 P CB 1.146 32.833 31.700 -0.021 0.000 0.848 269 V N 0.433 120.177 119.914 -0.283 0.000 2.925 269 V HA 0.823 4.943 4.120 0.000 0.000 0.311 269 V C -0.458 175.547 176.094 -0.148 0.000 1.104 269 V CA -1.079 61.000 62.300 -0.369 0.000 0.954 269 V CB 2.099 33.412 31.823 -0.850 0.000 1.022 269 V HN 0.515 nan 8.190 nan 0.000 0.427 270 S N 4.628 120.349 115.700 0.035 0.000 2.454 270 S HA 0.811 5.281 4.470 0.000 0.000 0.306 270 S C -0.713 174.087 174.600 0.333 0.000 1.100 270 S CA -0.782 57.528 58.200 0.182 0.000 1.087 270 S CB 1.436 64.800 63.200 0.273 0.000 1.019 270 S HN 0.789 nan 8.310 nan 0.000 0.480 271 L N 3.450 124.830 121.223 0.261 0.000 2.344 271 L HA 0.660 5.000 4.340 0.000 0.000 0.272 271 L C 0.001 176.977 176.870 0.176 0.000 1.035 271 L CA -0.768 54.217 54.840 0.243 0.000 0.807 271 L CB 1.427 43.598 42.059 0.186 0.000 1.237 271 L HN 0.855 nan 8.230 nan 0.000 0.442 272 I N 1.751 122.401 120.570 0.132 0.000 2.894 272 I HA 0.299 4.469 4.170 0.000 0.000 0.302 272 I C -0.707 175.460 176.117 0.084 0.000 1.188 272 I CA -0.521 60.809 61.300 0.050 0.000 1.014 272 I CB 2.853 40.775 38.000 -0.130 0.000 1.242 272 I HN 0.624 nan 8.210 nan 0.000 0.430 273 N N 4.802 123.547 118.700 0.075 0.000 2.621 273 N HA 0.163 4.903 4.740 0.000 0.000 0.237 273 N C -1.607 174.025 175.510 0.204 0.000 0.997 273 N CA -0.234 52.880 53.050 0.107 0.000 0.918 273 N CB 0.638 39.097 38.487 -0.047 0.000 1.122 273 N HN 0.473 nan 8.380 nan 0.000 0.510 274 D N 4.736 125.287 120.400 0.252 0.000 2.438 274 D HA 0.318 4.958 4.640 0.000 0.000 0.257 274 D C -1.911 174.479 176.300 0.150 0.000 1.148 274 D CA -2.268 51.855 54.000 0.205 0.000 0.902 274 D CB 1.574 42.484 40.800 0.184 0.000 1.062 274 D HN 0.317 nan 8.370 nan 0.000 0.518 275 P HA -0.066 nan 4.420 nan 0.000 0.229 275 P C 0.970 178.176 177.300 -0.156 0.000 1.150 275 P CA 0.554 63.635 63.100 -0.033 0.000 0.765 275 P CB 0.134 31.854 31.700 0.033 0.000 0.783 276 R N -1.518 118.868 120.500 -0.189 0.000 2.189 276 R HA 0.007 4.347 4.340 0.000 0.000 0.218 276 R C 0.351 176.278 176.300 -0.622 0.000 1.074 276 R CA 0.722 56.582 56.100 -0.401 0.000 0.991 276 R CB -0.464 29.522 30.300 -0.524 0.000 0.883 276 R HN 0.457 nan 8.270 nan 0.000 0.457 277 H N -0.466 118.533 119.070 -0.118 0.000 2.731 277 H HA 0.302 4.858 4.556 -0.000 0.000 0.368 277 H C -2.367 172.806 175.328 -0.258 0.000 1.168 277 H CA -2.455 53.512 56.048 -0.135 0.000 1.181 277 H CB 1.449 31.172 29.762 -0.065 0.000 1.743 277 H HN -0.145 nan 8.280 nan 0.000 0.547 278 P HA -0.038 nan 4.420 nan 0.000 0.271 278 P C -0.882 176.350 177.300 -0.113 0.000 1.218 278 P CA 0.070 63.062 63.100 -0.179 0.000 0.780 278 P CB 0.609 32.272 31.700 -0.062 0.000 0.901 279 Y N 0.262 120.585 120.300 0.037 0.000 2.326 279 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 279 Y C 2.079 177.987 175.900 0.013 0.000 1.240 279 Y CA 1.020 59.138 58.100 0.029 0.000 1.365 279 Y CB -0.163 38.312 38.460 0.024 0.000 1.289 279 Y HN 0.799 nan 8.280 nan 0.000 0.548 280 G N 1.081 109.993 108.800 0.186 0.000 2.175 280 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 280 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 280 G C 0.087 174.998 174.900 0.019 0.000 0.982 280 G CA 0.042 45.186 45.100 0.073 0.000 0.641 280 G HN 0.530 nan 8.290 nan 0.000 0.527 281 K N -0.383 120.037 120.400 0.032 0.000 2.156 281 K HA 0.783 5.103 4.320 0.000 0.000 0.250 281 K C -0.116 176.461 176.600 -0.039 0.000 0.955 281 K CA -0.821 55.457 56.287 -0.016 0.000 0.855 281 K CB 1.008 33.502 32.500 -0.011 0.000 1.101 281 K HN 0.024 nan 8.250 nan 0.000 0.434 282 L N 3.438 124.611 121.223 -0.083 0.000 2.334 282 L HA 0.491 4.831 4.340 0.000 0.000 0.277 282 L C -0.648 176.185 176.870 -0.063 0.000 1.075 282 L CA -0.020 54.763 54.840 -0.095 0.000 0.804 282 L CB 0.971 42.945 42.059 -0.142 0.000 1.174 282 L HN 0.562 nan 8.230 nan 0.000 0.438 283 I N 3.402 123.964 120.570 -0.014 0.000 2.465 283 I HA 0.389 4.559 4.170 0.000 0.000 0.291 283 I C -0.444 175.641 176.117 -0.053 0.000 1.014 283 I CA -0.769 60.512 61.300 -0.032 0.000 1.093 283 I CB 1.838 39.877 38.000 0.065 0.000 1.267 283 I HN 0.492 nan 8.210 nan 0.000 0.431 284 K N 6.952 127.290 120.400 -0.103 0.000 2.376 284 K HA 0.509 4.829 4.320 0.000 0.000 0.257 284 K C -1.210 175.306 176.600 -0.139 0.000 0.939 284 K CA -0.660 55.546 56.287 -0.135 0.000 0.809 284 K CB 1.447 33.883 32.500 -0.108 0.000 1.121 284 K HN 0.417 nan 8.250 nan 0.000 0.425 285 I N 3.840 124.313 120.570 -0.162 0.000 2.291 285 I HA 0.060 4.230 4.170 0.000 0.000 0.292 285 I C 0.187 176.220 176.117 -0.139 0.000 1.064 285 I CA -0.512 60.703 61.300 -0.142 0.000 1.269 285 I CB 0.306 38.239 38.000 -0.112 0.000 1.418 285 I HN 0.771 nan 8.210 nan 0.000 0.485 286 D N 6.068 126.370 120.400 -0.162 0.000 2.525 286 D HA -0.014 4.626 4.640 0.000 0.000 0.235 286 D C 1.135 177.374 176.300 -0.101 0.000 1.137 286 D CA 0.596 54.512 54.000 -0.140 0.000 0.868 286 D CB 0.597 41.283 40.800 -0.190 0.000 1.180 286 D HN 0.524 nan 8.370 nan 0.000 0.465 287 R N -0.242 120.241 120.500 -0.027 0.000 4.021 287 R HA -0.270 4.070 4.340 0.000 0.000 0.448 287 R C 0.306 176.699 176.300 0.154 0.000 0.916 287 R CA 0.913 57.059 56.100 0.078 0.000 1.618 287 R CB -1.685 28.649 30.300 0.058 0.000 2.271 287 R HN 0.440 nan 8.270 nan 0.000 0.507 288 L N 1.129 122.373 121.223 0.034 0.000 2.597 288 L HA 0.359 4.699 4.340 0.000 0.000 0.271 288 L C 0.651 177.458 176.870 -0.104 0.000 1.157 288 L CA 1.631 56.466 54.840 -0.008 0.000 0.928 288 L CB 0.683 42.715 42.059 -0.046 0.000 1.216 288 L HN 0.285 nan 8.230 nan 0.000 0.481 289 G N 3.603 112.223 108.800 -0.299 0.000 2.561 289 G HA2 0.374 4.334 3.960 0.000 0.000 0.310 289 G HA3 0.374 4.334 3.960 0.000 0.000 0.310 289 G C -0.494 173.931 174.900 -0.793 0.000 1.292 289 G CA 0.116 44.880 45.100 -0.559 0.000 0.811 289 G HN 0.629 nan 8.290 nan 0.000 0.482 290 N N -2.525 115.784 118.700 -0.652 0.000 2.575 290 N HA 0.086 4.826 4.740 0.000 0.000 0.258 290 N C 0.008 175.404 175.510 -0.190 0.000 1.019 290 N CA 0.498 53.319 53.050 -0.382 0.000 0.909 290 N CB 0.508 38.933 38.487 -0.104 0.000 1.728 290 N HN 0.453 nan 8.380 nan 0.000 0.604 291 V N 3.218 123.087 119.914 -0.075 0.000 2.408 291 V HA 0.272 4.392 4.120 0.000 0.000 0.267 291 V C 0.168 176.363 176.094 0.169 0.000 1.047 291 V CA -0.880 61.464 62.300 0.073 0.000 0.937 291 V CB 0.751 32.607 31.823 0.054 0.000 0.999 291 V HN 0.324 nan 8.190 nan 0.000 0.472 292 L N 5.825 127.223 121.223 0.291 0.000 2.578 292 L HA 0.420 4.760 4.340 0.000 0.000 0.279 292 L C 1.288 178.243 176.870 0.141 0.000 1.227 292 L CA 1.816 56.826 54.840 0.284 0.000 0.900 292 L CB -0.005 42.144 42.059 0.150 0.000 1.144 292 L HN 0.995 nan 8.230 nan 0.000 0.496 293 G N 2.537 111.415 108.800 0.130 0.000 2.184 293 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 293 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 293 G C 0.578 175.506 174.900 0.046 0.000 0.975 293 G CA 0.342 45.480 45.100 0.063 0.000 0.642 293 G HN 1.237 nan 8.290 nan 0.000 0.536 294 G N -0.669 108.166 108.800 0.058 0.000 2.563 294 G HA2 0.486 4.446 3.960 0.000 0.000 0.283 294 G HA3 0.486 4.446 3.960 0.000 0.000 0.283 294 G C -0.120 174.787 174.900 0.013 0.000 1.309 294 G CA 0.045 45.156 45.100 0.018 0.000 1.022 294 G HN 0.259 nan 8.290 nan 0.000 0.501 295 D N -0.042 120.356 120.400 -0.004 0.000 2.362 295 D HA 0.403 5.043 4.640 0.000 0.000 0.242 295 D C 0.679 176.970 176.300 -0.015 0.000 1.132 295 D CA 0.275 54.272 54.000 -0.005 0.000 0.907 295 D CB 1.370 42.167 40.800 -0.004 0.000 1.195 295 D HN 0.456 nan 8.370 nan 0.000 0.429 296 A N 1.116 123.923 122.820 -0.021 0.000 2.287 296 A HA 0.342 4.662 4.320 0.000 0.000 0.273 296 A C -0.010 177.523 177.584 -0.084 0.000 1.091 296 A CA -0.648 51.361 52.037 -0.047 0.000 0.817 296 A CB 0.647 19.620 19.000 -0.046 0.000 1.069 296 A HN 0.358 nan 8.150 nan 0.000 0.492 297 V N 2.930 122.759 119.914 -0.142 0.000 2.427 297 V HA 0.211 4.331 4.120 0.000 0.000 0.268 297 V C -0.195 175.668 176.094 -0.384 0.000 1.046 297 V CA 0.237 62.380 62.300 -0.262 0.000 0.970 297 V CB -0.086 31.564 31.823 -0.288 0.000 1.001 297 V HN 0.543 nan 8.190 nan 0.000 0.476 298 I N 5.903 126.255 120.570 -0.363 0.000 2.545 298 I HA 0.521 4.691 4.170 0.000 0.000 0.292 298 I C -0.898 175.103 176.117 -0.192 0.000 1.040 298 I CA -0.639 60.512 61.300 -0.248 0.000 1.068 298 I CB 2.094 40.093 38.000 -0.002 0.000 1.251 298 I HN 0.477 nan 8.210 nan 0.000 0.424 299 Y N 4.987 125.354 120.300 0.112 0.000 2.499 299 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 299 Y C -0.235 175.724 175.900 0.098 0.000 0.987 299 Y CA -1.202 56.987 58.100 0.149 0.000 1.044 299 Y CB 1.817 40.343 38.460 0.112 0.000 1.245 299 Y HN 0.350 nan 8.280 nan 0.000 0.461 300 L N 3.486 124.891 121.223 0.303 0.000 2.257 300 L HA 0.486 4.826 4.340 0.000 0.000 0.290 300 L C -0.530 176.428 176.870 0.147 0.000 1.044 300 L CA -0.506 54.378 54.840 0.074 0.000 0.810 300 L CB 0.344 42.393 42.059 -0.016 0.000 1.193 300 L HN 0.653 nan 8.230 nan 0.000 0.425 301 N N 3.983 122.762 118.700 0.133 0.000 2.470 301 N HA 0.487 5.227 4.740 0.000 0.000 0.268 301 N C -0.779 174.864 175.510 0.222 0.000 1.136 301 N CA 0.043 53.217 53.050 0.206 0.000 0.961 301 N CB 0.820 39.448 38.487 0.235 0.000 1.067 301 N HN 0.550 nan 8.380 nan 0.000 0.468 302 V N 0.034 120.027 119.914 0.131 0.000 3.181 302 V HA 0.673 4.793 4.120 0.000 0.000 0.308 302 V C -0.659 175.078 176.094 -0.596 0.000 1.214 302 V CA -1.152 61.072 62.300 -0.126 0.000 1.053 302 V CB 1.570 33.357 31.823 -0.061 0.000 1.069 302 V HN 0.669 nan 8.190 nan 0.000 0.441 303 D N 0.195 120.073 120.400 -0.870 0.000 2.354 303 D HA 0.264 4.904 4.640 0.000 0.000 0.247 303 D C 0.636 176.729 176.300 -0.344 0.000 1.138 303 D CA -0.009 53.446 54.000 -0.909 0.000 0.958 303 D CB 0.477 40.818 40.800 -0.765 0.000 1.144 303 D HN 0.625 nan 8.370 nan 0.000 0.458 304 N N -0.455 118.108 118.700 -0.229 0.000 2.223 304 N HA -0.207 4.533 4.740 0.000 0.000 0.185 304 N C 1.438 176.951 175.510 0.005 0.000 1.016 304 N CA 0.880 53.873 53.050 -0.096 0.000 0.863 304 N CB 0.029 38.467 38.487 -0.082 0.000 0.983 304 N HN 0.687 nan 8.380 nan 0.000 0.429 305 E N 0.456 120.640 120.200 -0.027 0.000 2.051 305 E HA -0.182 4.168 4.350 0.000 0.000 0.192 305 E C 1.424 178.038 176.600 0.022 0.000 0.991 305 E CA 1.417 57.825 56.400 0.013 0.000 0.799 305 E CB 0.066 29.761 29.700 -0.008 0.000 0.748 305 E HN 0.225 nan 8.360 nan 0.000 0.449 306 T N 1.446 115.987 114.554 -0.022 0.000 2.708 306 T HA -0.167 4.184 4.350 0.000 0.000 0.266 306 T C 1.837 176.564 174.700 0.045 0.000 1.037 306 T CA 1.211 63.309 62.100 -0.003 0.000 1.146 306 T CB -0.315 68.527 68.868 -0.044 0.000 0.865 306 T HN 0.106 nan 8.240 nan 0.000 0.435 307 L N 0.985 122.239 121.223 0.052 0.000 2.079 307 L HA -0.075 4.265 4.340 0.000 0.000 0.210 307 L C 2.563 179.577 176.870 0.240 0.000 1.081 307 L CA 1.534 56.459 54.840 0.141 0.000 0.752 307 L CB -0.557 41.565 42.059 0.104 0.000 0.896 307 L HN 0.132 nan 8.230 nan 0.000 0.433 308 S N -0.894 114.965 115.700 0.264 0.000 2.368 308 S HA -0.157 4.313 4.470 0.000 0.000 0.224 308 S C 1.904 176.569 174.600 0.108 0.000 1.029 308 S CA 1.149 59.489 58.200 0.234 0.000 0.988 308 S CB -0.159 63.199 63.200 0.263 0.000 0.838 308 S HN 0.407 nan 8.310 nan 0.000 0.462 309 K N 0.988 121.437 120.400 0.082 0.000 2.097 309 K HA 0.032 4.353 4.320 0.000 0.000 0.206 309 K C 1.955 178.581 176.600 0.044 0.000 1.049 309 K CA 0.904 57.220 56.287 0.048 0.000 0.933 309 K CB -0.320 32.202 32.500 0.036 0.000 0.717 309 K HN 0.284 nan 8.250 nan 0.000 0.442 310 L N 0.558 121.816 121.223 0.058 0.000 2.046 310 L HA -0.196 4.144 4.340 0.000 0.000 0.208 310 L C 2.293 179.187 176.870 0.040 0.000 1.077 310 L CA 0.902 55.774 54.840 0.054 0.000 0.747 310 L CB -0.472 41.630 42.059 0.073 0.000 0.896 310 L HN 0.005 nan 8.230 nan 0.000 0.432 311 V N -0.815 119.117 119.914 0.031 0.000 2.343 311 V HA -0.244 3.876 4.120 0.000 0.000 0.247 311 V C 2.410 178.507 176.094 0.005 0.000 1.051 311 V CA 1.474 63.765 62.300 -0.015 0.000 1.036 311 V CB -0.278 31.461 31.823 -0.140 0.000 0.654 311 V HN 0.192 nan 8.190 nan 0.000 0.451 312 V N 0.079 120.004 119.914 0.018 0.000 2.295 312 V HA -0.295 3.825 4.120 0.000 0.000 0.246 312 V C 2.444 178.541 176.094 0.005 0.000 1.049 312 V CA 2.447 64.751 62.300 0.006 0.000 1.024 312 V CB -0.664 31.157 31.823 -0.004 0.000 0.648 312 V HN 0.588 nan 8.190 nan 0.000 0.447 313 K N 0.334 120.740 120.400 0.011 0.000 2.063 313 K HA -0.254 4.066 4.320 0.000 0.000 0.208 313 K C 2.381 178.989 176.600 0.013 0.000 1.048 313 K CA 1.971 58.265 56.287 0.012 0.000 0.928 313 K CB -0.207 32.303 32.500 0.017 0.000 0.713 313 K HN 0.334 nan 8.250 nan 0.000 0.442 314 R N 0.653 121.162 120.500 0.016 0.000 2.081 314 R HA -0.088 4.252 4.340 0.000 0.000 0.235 314 R C 2.333 178.642 176.300 0.015 0.000 1.131 314 R CA 1.380 57.490 56.100 0.018 0.000 0.960 314 R CB -0.275 30.038 30.300 0.023 0.000 0.856 314 R HN 0.237 nan 8.270 nan 0.000 0.436 315 L N 0.479 121.708 121.223 0.010 0.000 2.083 315 L HA -0.197 4.143 4.340 0.000 0.000 0.209 315 L C 2.574 179.448 176.870 0.007 0.000 1.083 315 L CA 1.479 56.323 54.840 0.007 0.000 0.752 315 L CB -0.335 41.724 42.059 -0.000 0.000 0.899 315 L HN 0.352 nan 8.230 nan 0.000 0.433 316 Q N -0.392 119.411 119.800 0.005 0.000 2.224 316 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 316 Q C 1.315 177.320 176.000 0.008 0.000 0.970 316 Q CA 0.824 56.629 55.803 0.004 0.000 0.865 316 Q CB 0.055 28.793 28.738 -0.000 0.000 0.922 316 Q HN 0.441 nan 8.270 nan 0.000 0.445 317 N N 1.115 119.821 118.700 0.010 0.000 2.501 317 N HA -0.060 4.680 4.740 0.000 0.000 0.195 317 N C -0.285 175.234 175.510 0.015 0.000 1.213 317 N CA 0.305 53.362 53.050 0.012 0.000 0.864 317 N CB 0.023 38.517 38.487 0.013 0.000 0.999 317 N HN 0.215 nan 8.380 nan 0.000 0.454 318 N N 0.315 119.024 118.700 0.016 0.000 2.747 318 N HA -0.201 4.539 4.740 0.000 0.000 0.249 318 N C -1.234 174.291 175.510 0.025 0.000 1.107 318 N CA 0.878 53.939 53.050 0.019 0.000 0.707 318 N CB -0.973 37.526 38.487 0.019 0.000 1.054 318 N HN 0.304 nan 8.380 nan 0.000 0.555 319 K N -0.221 120.194 120.400 0.026 0.000 2.378 319 K HA 0.739 5.059 4.320 0.000 0.000 0.252 319 K C -0.151 176.473 176.600 0.039 0.000 0.931 319 K CA -0.294 56.015 56.287 0.036 0.000 0.794 319 K CB 1.610 34.133 32.500 0.038 0.000 1.181 319 K HN 0.236 nan 8.250 nan 0.000 0.425 320 A N 1.794 124.645 122.820 0.052 0.000 2.327 320 A HA 0.412 4.732 4.320 0.000 0.000 0.255 320 A C -0.352 177.283 177.584 0.086 0.000 1.099 320 A CA -0.357 51.714 52.037 0.057 0.000 0.801 320 A CB 0.471 19.511 19.000 0.066 0.000 1.062 320 A HN 0.409 nan 8.150 nan 0.000 0.496 321 V N 1.064 121.037 119.914 0.098 0.000 2.444 321 V HA 0.316 4.436 4.120 0.000 0.000 0.294 321 V C -0.482 175.786 176.094 0.290 0.000 1.022 321 V CA -0.357 62.032 62.300 0.149 0.000 0.850 321 V CB 1.016 32.878 31.823 0.065 0.000 0.992 321 V HN 0.742 nan 8.190 nan 0.000 0.426 322 F N 7.798 127.837 119.950 0.148 0.000 2.504 322 F HA 0.649 5.176 4.527 -0.000 0.000 0.369 322 F C -0.440 175.542 175.800 0.304 0.000 1.082 322 F CA -0.686 57.429 58.000 0.193 0.000 1.216 322 F CB 0.363 39.449 39.000 0.144 0.000 1.108 322 F HN 0.496 nan 8.300 nan 0.000 0.554 323 F N 3.649 123.532 119.950 -0.111 0.000 2.631 323 F HA 0.847 5.374 4.527 -0.000 0.000 0.308 323 F C -0.692 175.052 175.800 -0.093 0.000 1.097 323 F CA -1.463 56.562 58.000 0.043 0.000 0.952 323 F CB 1.016 40.078 39.000 0.103 0.000 1.307 323 F HN 0.657 nan 8.300 nan 0.000 0.450 324 G N 0.742 109.609 108.800 0.112 0.000 2.416 324 G HA2 0.663 4.623 3.960 0.000 0.000 0.329 324 G HA3 0.663 4.623 3.960 0.000 0.000 0.329 324 G C -1.436 173.609 174.900 0.242 0.000 1.173 324 G CA -0.365 44.750 45.100 0.025 0.000 0.929 324 G HN 1.285 nan 8.290 nan 0.000 0.475 325 S N -0.237 115.598 115.700 0.225 0.000 2.752 325 S HA 0.410 4.880 4.470 0.000 0.000 0.284 325 S C -1.035 173.881 174.600 0.528 0.000 1.189 325 S CA -0.909 57.565 58.200 0.456 0.000 0.835 325 S CB 1.357 64.846 63.200 0.481 0.000 1.192 325 S HN 0.812 nan 8.310 nan 0.000 0.506 326 H N 0.703 120.066 119.070 0.489 0.000 2.821 326 H HA 0.432 4.988 4.556 0.000 0.000 0.262 326 H C -0.671 174.846 175.328 0.315 0.000 1.402 326 H CA -0.222 56.080 56.048 0.425 0.000 1.293 326 H CB -0.117 29.955 29.762 0.517 0.000 1.533 326 H HN 0.563 nan 8.280 nan 0.000 0.528 327 T N 6.195 121.034 114.554 0.474 0.000 2.845 327 T HA 0.167 4.517 4.350 0.000 0.000 0.288 327 T C -2.025 172.788 174.700 0.189 0.000 0.980 327 T CA -1.301 60.937 62.100 0.230 0.000 1.071 327 T CB 1.531 70.410 68.868 0.018 0.000 0.941 327 T HN 0.603 nan 8.240 nan 0.000 0.487 328 P HA 0.262 nan 4.420 nan 0.000 0.253 328 P C -0.274 176.934 177.300 -0.153 0.000 1.863 328 P CA -0.549 62.527 63.100 -0.040 0.000 1.145 328 P CB 0.282 31.926 31.700 -0.093 0.000 1.666 329 K N 0.631 120.838 120.400 -0.323 0.000 2.511 329 K HA -0.012 4.308 4.320 0.000 0.000 0.280 329 K C 0.394 176.851 176.600 -0.239 0.000 1.008 329 K CA 0.211 56.123 56.287 -0.625 0.000 1.050 329 K CB -0.277 31.644 32.500 -0.966 0.000 0.889 329 K HN 0.170 nan 8.250 nan 0.000 0.484 330 F N -0.631 119.176 119.950 -0.238 0.000 3.079 330 F HA -0.290 4.237 4.527 -0.000 0.000 0.274 330 F C 0.646 176.713 175.800 0.446 0.000 0.940 330 F CA 0.729 58.768 58.000 0.066 0.000 0.932 330 F CB -1.530 37.599 39.000 0.216 0.000 0.891 330 F HN 0.535 nan 8.300 nan 0.000 0.722 331 M N 1.142 120.956 119.600 0.357 0.000 2.125 331 M HA 0.412 4.892 4.480 0.000 0.000 0.321 331 M C -0.628 175.961 176.300 0.482 0.000 0.983 331 M CA -0.613 54.938 55.300 0.418 0.000 0.934 331 M CB 1.095 33.864 32.600 0.282 0.000 1.542 331 M HN 0.058 nan 8.290 nan 0.000 0.424 332 D N 4.030 124.758 120.400 0.546 0.000 2.373 332 D HA 0.238 4.878 4.640 0.000 0.000 0.227 332 D C 0.545 176.976 176.300 0.219 0.000 1.091 332 D CA -0.126 54.127 54.000 0.422 0.000 0.840 332 D CB 1.169 42.136 40.800 0.278 0.000 1.060 332 D HN 0.608 nan 8.370 nan 0.000 0.502 333 K N 2.735 123.258 120.400 0.205 0.000 2.097 333 K HA -0.144 4.176 4.320 0.000 0.000 0.205 333 K C 1.589 178.196 176.600 0.010 0.000 1.050 333 K CA 0.701 57.085 56.287 0.162 0.000 0.938 333 K CB 0.109 32.685 32.500 0.127 0.000 0.718 333 K HN 0.155 nan 8.250 nan 0.000 0.442 334 K N 1.342 121.752 120.400 0.016 0.000 2.032 334 K HA -0.129 4.191 4.320 0.000 0.000 0.209 334 K C 1.962 178.516 176.600 -0.076 0.000 1.048 334 K CA 2.240 58.514 56.287 -0.022 0.000 0.927 334 K CB -0.518 31.979 32.500 -0.005 0.000 0.712 334 K HN 0.284 nan 8.250 nan 0.000 0.441 335 T N -3.855 110.641 114.554 -0.096 0.000 3.044 335 T HA 0.223 4.573 4.350 0.000 0.000 0.250 335 T C 1.040 175.598 174.700 -0.237 0.000 1.081 335 T CA 0.302 62.320 62.100 -0.136 0.000 1.040 335 T CB -0.065 68.732 68.868 -0.118 0.000 0.962 335 T HN 0.360 nan 8.240 nan 0.000 0.506 336 G N 0.826 109.384 108.800 -0.403 0.000 2.298 336 G HA2 -0.121 3.839 3.960 0.000 0.000 0.287 336 G HA3 -0.121 3.839 3.960 0.000 0.000 0.287 336 G C -0.230 174.438 174.900 -0.386 0.000 1.075 336 G CA -0.004 44.542 45.100 -0.923 0.000 0.960 336 G HN 0.747 nan 8.290 nan 0.000 0.502 337 V N 0.637 120.493 119.914 -0.096 0.000 2.656 337 V HA 0.734 4.854 4.120 0.000 0.000 0.307 337 V C 0.292 176.477 176.094 0.152 0.000 1.051 337 V CA -0.635 61.685 62.300 0.032 0.000 0.893 337 V CB 2.063 33.860 31.823 -0.042 0.000 0.999 337 V HN 0.390 nan 8.190 nan 0.000 0.426 338 M N 4.770 124.425 119.600 0.092 0.000 2.023 338 M HA 0.530 5.010 4.480 0.000 0.000 0.325 338 M C -1.308 175.037 176.300 0.075 0.000 0.963 338 M CA -0.125 55.125 55.300 -0.083 0.000 0.928 338 M CB 1.201 33.409 32.600 -0.653 0.000 1.429 338 M HN 0.620 nan 8.290 nan 0.000 0.404 339 D N 2.898 123.508 120.400 0.351 0.000 2.891 339 D HA 0.231 4.871 4.640 0.000 0.000 0.224 339 D C 0.314 176.849 176.300 0.391 0.000 1.321 339 D CA -0.565 53.633 54.000 0.330 0.000 0.929 339 D CB 1.325 42.209 40.800 0.140 0.000 1.551 339 D HN 0.686 nan 8.370 nan 0.000 0.574 340 I N 0.042 120.729 120.570 0.194 0.000 3.176 340 I HA 0.169 4.339 4.170 0.000 0.000 0.275 340 I C 0.345 176.326 176.117 -0.226 0.000 1.298 340 I CA 0.708 61.779 61.300 -0.382 0.000 1.445 340 I CB 0.155 37.806 38.000 -0.582 0.000 1.075 340 I HN 0.215 nan 8.210 nan 0.000 0.482 341 E N 0.500 120.723 120.200 0.039 0.000 2.603 341 E HA 0.101 4.451 4.350 0.000 0.000 0.211 341 E C 1.484 178.144 176.600 0.101 0.000 0.995 341 E CA -0.164 56.286 56.400 0.084 0.000 0.990 341 E CB 0.584 30.309 29.700 0.042 0.000 1.036 341 E HN 0.337 nan 8.360 nan 0.000 0.475 342 L N 0.508 121.780 121.223 0.081 0.000 2.275 342 L HA -0.025 4.315 4.340 0.000 0.000 0.215 342 L C 0.231 176.901 176.870 -0.333 0.000 1.119 342 L CA 1.149 55.841 54.840 -0.246 0.000 0.790 342 L CB 0.113 41.790 42.059 -0.637 0.000 0.919 342 L HN 0.117 nan 8.230 nan 0.000 0.443 343 W N 0.086 121.499 121.300 0.187 0.000 2.429 343 W HA 0.255 4.915 4.660 0.000 0.000 0.314 343 W C 0.334 176.921 176.519 0.114 0.000 1.062 343 W CA -0.920 56.514 57.345 0.150 0.000 1.211 343 W CB 0.673 30.321 29.460 0.314 0.000 1.305 343 W HN -0.106 nan 8.180 nan 0.000 0.476 344 N N 2.731 121.501 118.700 0.116 0.000 3.210 344 N HA -0.047 4.693 4.740 0.000 0.000 0.314 344 N C 0.692 176.225 175.510 0.039 0.000 1.291 344 N CA 0.143 53.235 53.050 0.071 0.000 1.202 344 N CB -0.448 38.041 38.487 0.003 0.000 1.475 344 N HN 0.286 nan 8.380 nan 0.000 0.554 345 Y N 0.233 120.661 120.300 0.214 0.000 2.352 345 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 345 Y C -0.593 175.423 175.900 0.194 0.000 1.136 345 Y CA 0.719 58.944 58.100 0.209 0.000 1.227 345 Y CB -0.688 37.958 38.460 0.311 0.000 0.991 345 Y HN 0.370 nan 8.280 nan 0.000 0.545 346 P HA -0.159 nan 4.420 nan 0.000 0.220 346 P C 1.305 178.679 177.300 0.124 0.000 1.148 346 P CA 1.941 65.150 63.100 0.181 0.000 0.803 346 P CB -0.048 31.730 31.700 0.131 0.000 0.782 347 A N 0.007 122.883 122.820 0.094 0.000 2.067 347 A HA -0.107 4.213 4.320 0.000 0.000 0.219 347 A C 1.755 179.370 177.584 0.052 0.000 1.158 347 A CA 1.120 53.189 52.037 0.053 0.000 0.661 347 A CB -1.336 17.677 19.000 0.022 0.000 0.801 347 A HN 0.385 nan 8.150 nan 0.000 0.452 348 I N -5.126 115.491 120.570 0.079 0.000 3.889 348 I HA 0.534 4.704 4.170 0.000 0.000 0.332 348 I C 0.964 177.154 176.117 0.121 0.000 1.493 348 I CA 0.247 61.590 61.300 0.073 0.000 1.158 348 I CB -0.247 37.779 38.000 0.042 0.000 1.117 348 I HN 0.218 nan 8.210 nan 0.000 0.411 349 G N 1.715 110.589 108.800 0.124 0.000 2.198 349 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 349 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 349 G C -0.200 174.793 174.900 0.155 0.000 1.025 349 G CA 0.454 45.618 45.100 0.105 0.000 0.769 349 G HN 0.696 nan 8.290 nan 0.000 0.507 350 Y N 1.639 122.001 120.300 0.104 0.000 2.417 350 Y HA 0.592 5.142 4.550 0.000 0.000 0.336 350 Y C -0.097 175.868 175.900 0.109 0.000 0.961 350 Y CA -1.211 56.956 58.100 0.110 0.000 1.215 350 Y CB 0.596 39.179 38.460 0.206 0.000 1.120 350 Y HN 0.190 nan 8.280 nan 0.000 0.499 351 N N 6.317 124.891 118.700 -0.210 0.000 2.292 351 N HA 0.509 5.249 4.740 0.000 0.000 0.303 351 N C -1.572 173.777 175.510 -0.268 0.000 1.140 351 N CA -0.700 52.274 53.050 -0.126 0.000 0.788 351 N CB 2.493 40.951 38.487 -0.047 0.000 1.361 351 N HN 0.623 nan 8.380 nan 0.000 0.489 352 L N 2.472 123.620 121.223 -0.124 0.000 2.433 352 L HA 0.340 4.680 4.340 0.000 0.000 0.256 352 L C -1.151 175.694 176.870 -0.041 0.000 1.063 352 L CA -1.077 53.701 54.840 -0.102 0.000 0.922 352 L CB 1.404 43.461 42.059 -0.003 0.000 1.238 352 L HN 0.404 nan 8.230 nan 0.000 0.466 353 P HA -0.117 nan 4.420 nan 0.000 0.229 353 P C 0.474 177.749 177.300 -0.041 0.000 1.160 353 P CA 0.187 63.259 63.100 -0.047 0.000 0.777 353 P CB 0.430 32.096 31.700 -0.057 0.000 0.814 354 Q N 1.307 121.080 119.800 -0.045 0.000 2.247 354 Q HA -0.024 4.316 4.340 0.000 0.000 0.288 354 Q C -0.048 175.941 176.000 -0.018 0.000 1.079 354 Q CA 0.283 56.059 55.803 -0.044 0.000 0.932 354 Q CB 0.292 29.003 28.738 -0.045 0.000 1.133 354 Q HN 0.316 nan 8.270 nan 0.000 0.377 355 Q N 2.791 122.574 119.800 -0.028 0.000 2.382 355 Q HA 0.002 4.342 4.340 0.000 0.000 0.229 355 Q C 0.736 176.723 176.000 -0.021 0.000 1.006 355 Q CA -0.250 55.536 55.803 -0.028 0.000 0.916 355 Q CB 0.860 29.581 28.738 -0.028 0.000 1.235 355 Q HN 0.653 nan 8.270 nan 0.000 0.512 356 K N 0.919 121.288 120.400 -0.051 0.000 2.032 356 K HA -0.306 4.014 4.320 0.000 0.000 0.218 356 K C 1.849 178.465 176.600 0.027 0.000 1.054 356 K CA 1.941 58.201 56.287 -0.046 0.000 0.941 356 K CB -0.307 32.142 32.500 -0.084 0.000 0.720 356 K HN 0.720 nan 8.250 nan 0.000 0.449 357 A N 0.234 123.062 122.820 0.015 0.000 1.908 357 A HA -0.158 4.162 4.320 0.000 0.000 0.218 357 A C 2.177 179.789 177.584 0.047 0.000 1.181 357 A CA 2.226 54.270 52.037 0.011 0.000 0.627 357 A CB -0.572 18.409 19.000 -0.032 0.000 0.818 357 A HN 0.393 nan 8.150 nan 0.000 0.445 358 S N -0.879 114.858 115.700 0.062 0.000 2.387 358 S HA -0.074 4.396 4.470 0.000 0.000 0.226 358 S C 2.021 176.737 174.600 0.194 0.000 1.026 358 S CA 0.993 59.277 58.200 0.140 0.000 0.972 358 S CB -0.250 62.971 63.200 0.036 0.000 0.814 358 S HN 0.596 nan 8.310 nan 0.000 0.477 359 R N 0.714 121.290 120.500 0.126 0.000 2.105 359 R HA -0.015 4.325 4.340 0.000 0.000 0.239 359 R C 2.058 178.462 176.300 0.172 0.000 1.135 359 R CA 1.318 57.517 56.100 0.165 0.000 0.967 359 R CB -0.459 29.934 30.300 0.155 0.000 0.861 359 R HN 0.411 nan 8.270 nan 0.000 0.442 360 I N 0.031 120.676 120.570 0.125 0.000 2.202 360 I HA -0.246 3.924 4.170 0.000 0.000 0.242 360 I C 2.419 178.555 176.117 0.032 0.000 1.091 360 I CA 1.260 62.593 61.300 0.054 0.000 1.368 360 I CB -0.246 37.765 38.000 0.018 0.000 1.058 360 I HN 0.106 nan 8.210 nan 0.000 0.410 361 R N -0.123 120.413 120.500 0.061 0.000 2.120 361 R HA -0.150 4.190 4.340 0.000 0.000 0.234 361 R C 1.436 177.672 176.300 -0.106 0.000 1.123 361 R CA 1.303 57.394 56.100 -0.016 0.000 0.975 361 R CB -0.208 30.088 30.300 -0.006 0.000 0.866 361 R HN 0.327 nan 8.270 nan 0.000 0.446 362 Y N -0.358 119.973 120.300 0.052 0.000 2.495 362 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 362 Y C 0.391 176.394 175.900 0.172 0.000 1.186 362 Y CA 0.180 58.333 58.100 0.088 0.000 1.266 362 Y CB -0.288 38.211 38.460 0.064 0.000 1.101 362 Y HN 0.179 nan 8.280 nan 0.000 0.517 363 H N -0.300 118.814 119.070 0.074 0.000 3.022 363 H HA -0.207 4.349 4.556 -0.000 0.000 0.258 363 H C 1.407 176.791 175.328 0.094 0.000 1.212 363 H CA 1.178 57.260 56.048 0.056 0.000 1.126 363 H CB -0.964 28.818 29.762 0.032 0.000 1.267 363 H HN 0.510 nan 8.280 nan 0.000 0.345 364 E N 0.158 120.512 120.200 0.257 0.000 2.251 364 E HA 0.191 4.541 4.350 0.000 0.000 0.194 364 E C 0.258 177.043 176.600 0.309 0.000 0.964 364 E CA 0.948 57.509 56.400 0.267 0.000 0.868 364 E CB 0.474 30.321 29.700 0.246 0.000 0.828 364 E HN 0.239 nan 8.360 nan 0.000 0.481 365 S N -0.304 115.532 115.700 0.226 0.000 2.541 365 S HA 0.722 5.192 4.470 0.000 0.000 0.280 365 S C -1.211 173.333 174.600 -0.093 0.000 1.112 365 S CA -0.811 57.526 58.200 0.228 0.000 0.925 365 S CB 0.401 63.943 63.200 0.570 0.000 1.067 365 S HN 0.296 nan 8.310 nan 0.000 0.479 366 L N 0.755 121.734 121.223 -0.407 0.000 2.630 366 L HA 0.688 5.028 4.340 0.000 0.000 0.258 366 L C -1.207 175.421 176.870 -0.403 0.000 1.072 366 L CA -1.288 53.273 54.840 -0.465 0.000 0.885 366 L CB 1.744 43.596 42.059 -0.345 0.000 1.502 366 L HN 0.546 nan 8.230 nan 0.000 0.406 367 M N 1.313 120.667 119.600 -0.411 0.000 2.211 367 M HA 0.287 4.767 4.480 0.000 0.000 0.356 367 M C 0.524 176.812 176.300 -0.021 0.000 1.216 367 M CA 0.216 55.460 55.300 -0.093 0.000 1.134 367 M CB 1.420 33.956 32.600 -0.105 0.000 1.564 367 M HN 0.949 nan 8.290 nan 0.000 0.463 368 T N -1.679 112.948 114.554 0.123 0.000 2.980 368 T HA 0.250 4.600 4.350 0.000 0.000 0.252 368 T C 0.485 175.178 174.700 -0.012 0.000 0.962 368 T CA -0.032 62.125 62.100 0.094 0.000 0.932 368 T CB 0.353 69.396 68.868 0.292 0.000 1.188 368 T HN 0.682 nan 8.240 nan 0.000 0.500 369 H N 0.177 119.293 119.070 0.076 0.000 2.980 369 H HA 0.736 5.292 4.556 0.000 0.000 0.367 369 H C -1.173 174.073 175.328 -0.136 0.000 1.206 369 H CA -0.854 55.208 56.048 0.023 0.000 1.126 369 H CB 2.302 32.113 29.762 0.081 0.000 1.838 369 H HN 0.405 nan 8.280 nan 0.000 0.552 370 A N 2.317 125.073 122.820 -0.107 0.000 2.337 370 A HA 0.749 5.069 4.320 0.000 0.000 0.329 370 A C -0.490 176.732 177.584 -0.605 0.000 1.146 370 A CA -0.419 51.333 52.037 -0.475 0.000 0.800 370 A CB 1.123 19.835 19.000 -0.480 0.000 1.220 370 A HN 0.643 nan 8.150 nan 0.000 0.472 371 M N 0.412 119.463 119.600 -0.916 0.000 3.079 371 M HA 0.508 4.988 4.480 0.000 0.000 0.277 371 M C -1.827 174.217 176.300 -0.426 0.000 1.317 371 M CA -0.722 54.151 55.300 -0.712 0.000 0.793 371 M CB 1.708 33.839 32.600 -0.782 0.000 1.690 371 M HN 0.461 nan 8.290 nan 0.000 0.451 372 L N 1.354 122.533 121.223 -0.074 0.000 2.356 372 L HA 0.596 4.936 4.340 0.000 0.000 0.277 372 L C -1.181 175.819 176.870 0.217 0.000 0.996 372 L CA -0.231 54.690 54.840 0.134 0.000 0.822 372 L CB 1.727 43.811 42.059 0.043 0.000 1.256 372 L HN 0.478 nan 8.230 nan 0.000 0.413 373 I N 2.920 123.594 120.570 0.173 0.000 2.325 373 I HA 0.239 4.409 4.170 0.000 0.000 0.291 373 I C 0.842 176.943 176.117 -0.026 0.000 1.019 373 I CA 0.011 61.288 61.300 -0.037 0.000 1.302 373 I CB 1.427 39.269 38.000 -0.263 0.000 1.401 373 I HN 0.763 nan 8.210 nan 0.000 0.485 374 T N 0.973 115.488 114.554 -0.065 0.000 3.085 374 T HA 0.514 4.864 4.350 0.000 0.000 0.264 374 T C 0.346 174.984 174.700 -0.102 0.000 1.019 374 T CA -0.228 61.838 62.100 -0.057 0.000 0.910 374 T CB 0.327 69.170 68.868 -0.041 0.000 1.059 374 T HN 0.764 nan 8.240 nan 0.000 0.542 375 G N 0.107 108.807 108.800 -0.166 0.000 2.451 375 G HA2 0.518 4.478 3.960 0.000 0.000 0.292 375 G HA3 0.518 4.478 3.960 0.000 0.000 0.292 375 G C -1.215 173.553 174.900 -0.220 0.000 1.427 375 G CA -0.206 44.780 45.100 -0.191 0.000 0.792 375 G HN 1.092 nan 8.290 nan 0.000 0.498 376 C N -1.464 117.785 119.300 -0.086 0.000 3.306 376 C HA 0.875 5.335 4.460 0.000 0.000 0.335 376 C C -1.249 173.857 174.990 0.193 0.000 1.382 376 C CA -1.090 57.901 59.018 -0.045 0.000 1.254 376 C CB 1.041 28.633 27.740 -0.247 0.000 1.555 376 C HN 1.301 nan 8.230 nan 0.000 0.463 377 H N 0.141 119.222 119.070 0.019 0.000 2.708 377 H HA 0.733 5.289 4.556 -0.000 0.000 0.320 377 H C -0.868 174.402 175.328 -0.097 0.000 0.991 377 H CA -0.179 55.869 56.048 -0.000 0.000 1.243 377 H CB 1.452 31.199 29.762 -0.024 0.000 1.446 377 H HN 0.775 nan 8.280 nan 0.000 0.502 378 V N 4.579 124.268 119.914 -0.373 0.000 2.439 378 V HA 0.088 4.208 4.120 0.000 0.000 0.282 378 V C 0.259 176.165 176.094 -0.314 0.000 1.039 378 V CA -0.831 61.312 62.300 -0.261 0.000 0.913 378 V CB 1.403 33.116 31.823 -0.183 0.000 0.983 378 V HN 0.843 nan 8.190 nan 0.000 0.460 379 D N 2.777 123.077 120.400 -0.166 0.000 2.383 379 D HA 0.069 4.709 4.640 0.000 0.000 0.252 379 D C 1.082 177.325 176.300 -0.095 0.000 1.166 379 D CA 0.244 54.179 54.000 -0.108 0.000 0.879 379 D CB 0.969 41.745 40.800 -0.040 0.000 1.164 379 D HN 0.722 nan 8.370 nan 0.000 0.462 380 E N 2.196 122.345 120.200 -0.085 0.000 2.013 380 E HA -0.151 4.199 4.350 0.000 0.000 0.202 380 E C 0.273 176.850 176.600 -0.038 0.000 1.018 380 E CA 1.090 57.454 56.400 -0.060 0.000 0.834 380 E CB 0.029 29.705 29.700 -0.040 0.000 0.770 380 E HN 0.592 nan 8.360 nan 0.000 0.459 381 T N 0.118 114.657 114.554 -0.025 0.000 2.636 381 T HA -0.127 4.223 4.350 0.000 0.000 0.348 381 T C 1.003 175.690 174.700 -0.022 0.000 1.076 381 T CA 1.164 63.253 62.100 -0.018 0.000 1.064 381 T CB 0.434 69.296 68.868 -0.011 0.000 0.995 381 T HN 0.668 nan 8.240 nan 0.000 0.547 382 S N 0.636 116.326 115.700 -0.016 0.000 1.832 382 S HA -0.420 4.050 4.470 0.000 0.000 0.231 382 S C 0.873 175.461 174.600 -0.020 0.000 0.901 382 S CA 2.278 60.469 58.200 -0.015 0.000 1.687 382 S CB -1.784 61.408 63.200 -0.013 0.000 1.858 382 S HN 1.033 nan 8.310 nan 0.000 0.523 383 K N 0.392 120.772 120.400 -0.033 0.000 3.368 383 K HA -0.084 4.236 4.320 0.000 0.000 0.287 383 K C -0.759 175.819 176.600 -0.038 0.000 1.316 383 K CA 0.976 57.240 56.287 -0.038 0.000 0.841 383 K CB -2.147 30.338 32.500 -0.026 0.000 1.492 383 K HN 0.684 nan 8.250 nan 0.000 0.511 384 L N 0.560 121.758 121.223 -0.042 0.000 2.341 384 L HA 0.609 4.949 4.340 0.000 0.000 0.267 384 L C -2.261 174.567 176.870 -0.071 0.000 1.009 384 L CA -2.283 52.535 54.840 -0.037 0.000 0.819 384 L CB 1.401 43.453 42.059 -0.011 0.000 1.323 384 L HN -0.186 nan 8.230 nan 0.000 0.425 385 P HA 0.201 nan 4.420 nan 0.000 0.280 385 P C -0.132 177.073 177.300 -0.158 0.000 1.244 385 P CA -0.228 62.754 63.100 -0.197 0.000 0.784 385 P CB 1.506 33.018 31.700 -0.313 0.000 0.913 386 L N 2.271 123.408 121.223 -0.142 0.000 2.388 386 L HA 0.255 4.595 4.340 0.000 0.000 0.209 386 L C 1.396 178.232 176.870 -0.057 0.000 1.061 386 L CA 0.482 55.293 54.840 -0.047 0.000 0.834 386 L CB -0.205 41.871 42.059 0.029 0.000 1.029 386 L HN 0.487 nan 8.230 nan 0.000 0.473 387 R N -1.479 118.937 120.500 -0.140 0.000 2.734 387 R HA 0.484 4.824 4.340 0.000 0.000 0.271 387 R C -1.993 174.186 176.300 -0.202 0.000 1.021 387 R CA -0.771 55.316 56.100 -0.022 0.000 0.893 387 R CB 1.268 31.657 30.300 0.147 0.000 1.244 387 R HN -0.261 nan 8.270 nan 0.000 0.464 388 Y N -0.298 120.060 120.300 0.098 0.000 2.499 388 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 388 Y C -0.045 175.662 175.900 -0.321 0.000 0.987 388 Y CA -1.100 56.918 58.100 -0.136 0.000 1.044 388 Y CB 2.133 40.426 38.460 -0.279 0.000 1.245 388 Y HN 0.438 nan 8.280 nan 0.000 0.461 389 R N 1.787 121.906 120.500 -0.636 0.000 2.254 389 R HA 0.705 5.045 4.340 0.000 0.000 0.318 389 R C -1.760 174.393 176.300 -0.245 0.000 1.031 389 R CA -0.359 55.285 56.100 -0.761 0.000 0.905 389 R CB 0.618 30.169 30.300 -1.248 0.000 1.050 389 R HN 0.594 nan 8.270 nan 0.000 0.456 390 V N 3.737 123.612 119.914 -0.064 0.000 2.680 390 V HA 0.350 4.470 4.120 0.000 0.000 0.309 390 V C -0.498 175.612 176.094 0.027 0.000 1.052 390 V CA -0.760 61.555 62.300 0.025 0.000 0.908 390 V CB 1.843 33.728 31.823 0.102 0.000 1.001 390 V HN 0.794 nan 8.190 nan 0.000 0.431 391 E N 2.251 122.439 120.200 -0.019 0.000 2.210 391 E HA 0.673 5.023 4.350 0.000 0.000 0.266 391 E C -1.080 175.391 176.600 -0.216 0.000 0.883 391 E CA -0.517 55.847 56.400 -0.060 0.000 0.761 391 E CB 2.225 31.905 29.700 -0.033 0.000 1.156 391 E HN 0.646 nan 8.360 nan 0.000 0.412 392 V N 0.933 120.656 119.914 -0.319 0.000 3.096 392 V HA 0.612 4.732 4.120 0.000 0.000 0.319 392 V C 0.049 175.839 176.094 -0.506 0.000 1.103 392 V CA -0.462 61.445 62.300 -0.656 0.000 1.016 392 V CB 1.752 32.884 31.823 -1.151 0.000 1.090 392 V HN 0.675 nan 8.190 nan 0.000 0.449 393 S N 0.596 115.866 115.700 -0.716 0.000 2.560 393 S HA 0.342 4.812 4.470 0.000 0.000 0.227 393 S C -0.567 173.829 174.600 -0.339 0.000 1.280 393 S CA -0.452 57.459 58.200 -0.481 0.000 1.260 393 S CB -0.545 62.297 63.200 -0.596 0.000 1.002 393 S HN 0.845 nan 8.310 nan 0.000 0.509 394 W N 1.846 123.059 121.300 -0.144 0.000 2.159 394 W HA 0.575 5.235 4.660 -0.000 0.000 0.375 394 W C 0.935 177.419 176.519 -0.058 0.000 0.794 394 W CA -0.771 56.509 57.345 -0.108 0.000 2.716 394 W CB -0.417 29.001 29.460 -0.069 0.000 1.583 394 W HN 0.820 nan 8.180 nan 0.000 0.702 395 G N 2.489 111.358 108.800 0.115 0.000 2.825 395 G HA2 -0.321 3.639 3.960 0.000 0.000 0.684 395 G HA3 -0.321 3.639 3.960 0.000 0.000 0.684 395 G C 0.913 175.871 174.900 0.096 0.000 1.528 395 G CA -0.059 45.088 45.100 0.080 0.000 0.963 395 G HN 0.166 nan 8.290 nan 0.000 0.577 396 K N 0.135 120.576 120.400 0.068 0.000 2.519 396 K HA -0.051 4.269 4.320 0.000 0.000 0.196 396 K C 1.074 177.718 176.600 0.074 0.000 1.041 396 K CA 2.093 58.421 56.287 0.068 0.000 0.954 396 K CB 0.039 32.569 32.500 0.049 0.000 0.774 396 K HN 0.576 nan 8.250 nan 0.000 0.480 397 D N 0.912 121.359 120.400 0.078 0.000 2.271 397 D HA -0.043 4.597 4.640 0.000 0.000 0.206 397 D C 0.179 176.535 176.300 0.093 0.000 0.967 397 D CA 0.365 54.405 54.000 0.066 0.000 0.867 397 D CB 0.201 41.028 40.800 0.045 0.000 0.960 397 D HN 0.166 nan 8.370 nan 0.000 0.509 398 S N -0.258 115.543 115.700 0.167 0.000 2.549 398 S HA 0.413 4.883 4.470 0.000 0.000 0.279 398 S C 0.863 175.620 174.600 0.262 0.000 1.321 398 S CA 0.432 58.789 58.200 0.260 0.000 1.054 398 S CB 0.404 63.886 63.200 0.469 0.000 0.899 398 S HN 0.449 nan 8.310 nan 0.000 0.497 399 G N 4.198 113.052 108.800 0.091 0.000 2.575 399 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 399 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 399 G C -0.170 174.652 174.900 -0.130 0.000 1.264 399 G CA 0.372 45.304 45.100 -0.280 0.000 0.935 399 G HN 0.891 nan 8.290 nan 0.000 0.568 400 K N 1.297 121.607 120.400 -0.151 0.000 2.187 400 K HA 0.343 4.663 4.320 0.000 0.000 0.242 400 K C 0.002 176.613 176.600 0.018 0.000 1.179 400 K CA 0.532 56.789 56.287 -0.051 0.000 1.097 400 K CB -0.585 31.887 32.500 -0.048 0.000 1.634 400 K HN 0.478 nan 8.250 nan 0.000 0.335 401 D N 2.628 123.047 120.400 0.033 0.000 2.800 401 D HA -0.182 4.458 4.640 0.000 0.000 0.232 401 D C 0.616 176.966 176.300 0.084 0.000 1.137 401 D CA 1.454 55.485 54.000 0.053 0.000 0.718 401 D CB -1.161 39.665 40.800 0.043 0.000 1.084 401 D HN 0.974 nan 8.370 nan 0.000 0.432 402 G N -1.407 107.472 108.800 0.132 0.000 2.176 402 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 402 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 402 G C 0.080 175.129 174.900 0.249 0.000 0.979 402 G CA 0.396 45.616 45.100 0.200 0.000 0.641 402 G HN 0.388 nan 8.290 nan 0.000 0.530 403 L N 0.615 121.956 121.223 0.197 0.000 2.295 403 L HA 0.800 5.140 4.340 0.000 0.000 0.285 403 L C -0.171 176.846 176.870 0.245 0.000 1.035 403 L CA -1.188 53.775 54.840 0.206 0.000 0.806 403 L CB 0.953 43.079 42.059 0.111 0.000 1.214 403 L HN 0.131 nan 8.230 nan 0.000 0.426 404 Y N 2.157 122.476 120.300 0.031 0.000 2.587 404 Y HA 0.682 5.232 4.550 0.000 0.000 0.337 404 Y C -0.232 175.707 175.900 0.066 0.000 1.065 404 Y CA -0.956 57.174 58.100 0.050 0.000 1.126 404 Y CB 2.099 40.582 38.460 0.039 0.000 1.279 404 Y HN 0.242 nan 8.280 nan 0.000 0.489 405 V N 4.541 124.593 119.914 0.229 0.000 2.540 405 V HA 0.644 4.764 4.120 0.000 0.000 0.302 405 V C -1.095 175.107 176.094 0.181 0.000 1.035 405 V CA -0.724 61.724 62.300 0.246 0.000 0.873 405 V CB 1.422 33.408 31.823 0.272 0.000 0.992 405 V HN 0.826 nan 8.190 nan 0.000 0.428 406 M N 6.689 126.402 119.600 0.189 0.000 2.326 406 M HA 0.568 5.048 4.480 0.000 0.000 0.306 406 M C -0.087 176.373 176.300 0.266 0.000 1.054 406 M CA -0.337 55.049 55.300 0.143 0.000 0.922 406 M CB 2.070 34.720 32.600 0.083 0.000 1.632 406 M HN 0.877 nan 8.290 nan 0.000 0.436 407 T N 0.676 115.389 114.554 0.265 0.000 2.828 407 T HA 0.141 4.491 4.350 0.000 0.000 0.290 407 T C 0.653 175.592 174.700 0.398 0.000 1.019 407 T CA -0.283 61.984 62.100 0.278 0.000 1.031 407 T CB 1.246 70.251 68.868 0.228 0.000 1.001 407 T HN 0.824 nan 8.240 nan 0.000 0.531 408 Q N 0.787 120.776 119.800 0.316 0.000 2.124 408 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 408 Q C 2.087 178.303 176.000 0.360 0.000 0.977 408 Q CA 1.849 57.889 55.803 0.395 0.000 0.850 408 Q CB -0.453 28.415 28.738 0.216 0.000 0.901 408 Q HN 0.755 nan 8.270 nan 0.000 0.429 409 K N -0.891 119.661 120.400 0.254 0.000 2.057 409 K HA -0.155 4.165 4.320 0.000 0.000 0.207 409 K C 1.897 178.627 176.600 0.218 0.000 1.049 409 K CA 1.401 57.798 56.287 0.183 0.000 0.931 409 K CB -0.792 31.785 32.500 0.128 0.000 0.714 409 K HN 0.400 nan 8.250 nan 0.000 0.440 410 Y N -0.268 120.155 120.300 0.206 0.000 2.181 410 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 410 Y C 1.905 177.933 175.900 0.214 0.000 1.146 410 Y CA 1.887 60.140 58.100 0.254 0.000 1.164 410 Y CB -0.521 38.109 38.460 0.283 0.000 0.982 410 Y HN 0.156 nan 8.280 nan 0.000 0.515 411 F N 1.257 121.385 119.950 0.296 0.000 2.126 411 F HA -0.188 4.339 4.527 0.000 0.000 0.299 411 F C 2.085 177.852 175.800 -0.055 0.000 1.096 411 F CA 2.258 60.304 58.000 0.077 0.000 1.255 411 F CB -0.527 38.436 39.000 -0.062 0.000 0.997 411 F HN 0.148 nan 8.300 nan 0.000 0.479 412 E N -0.453 119.680 120.200 -0.111 0.000 2.106 412 E HA -0.178 4.172 4.350 0.000 0.000 0.192 412 E C 2.016 178.401 176.600 -0.359 0.000 0.984 412 E CA 1.362 57.608 56.400 -0.257 0.000 0.806 412 E CB -0.086 29.577 29.700 -0.061 0.000 0.750 412 E HN 0.443 nan 8.360 nan 0.000 0.458 413 E N -0.481 119.510 120.200 -0.348 0.000 2.166 413 E HA -0.024 4.326 4.350 0.000 0.000 0.192 413 E C 0.803 176.814 176.600 -0.981 0.000 0.967 413 E CA 0.803 56.861 56.400 -0.570 0.000 0.840 413 E CB 0.191 29.607 29.700 -0.473 0.000 0.795 413 E HN 0.351 nan 8.360 nan 0.000 0.470 414 Y N -0.710 119.247 120.300 -0.570 0.000 2.660 414 Y HA 0.234 4.784 4.550 -0.000 0.000 0.254 414 Y C 0.274 175.813 175.900 -0.601 0.000 1.176 414 Y CA -0.511 57.220 58.100 -0.616 0.000 1.195 414 Y CB 0.637 38.707 38.460 -0.651 0.000 1.190 414 Y HN -0.093 nan 8.280 nan 0.000 0.535 415 C N -0.634 118.271 119.300 -0.657 0.000 2.595 415 C HA 0.523 4.983 4.460 0.000 0.000 0.338 415 C C 0.676 175.157 174.990 -0.849 0.000 1.219 415 C CA -0.312 58.483 59.018 -0.373 0.000 1.811 415 C CB 0.905 28.591 27.740 -0.089 0.000 2.313 415 C HN 0.451 nan 8.230 nan 0.000 0.499 416 F N -0.652 119.284 119.950 -0.023 0.000 2.083 416 F HA 0.268 4.795 4.527 0.000 0.000 0.259 416 F C 0.628 176.386 175.800 -0.069 0.000 0.953 416 F CA -0.181 57.765 58.000 -0.089 0.000 1.156 416 F CB -0.160 38.791 39.000 -0.080 0.000 1.297 416 F HN 0.497 nan 8.300 nan 0.000 0.733 417 Q N 2.544 122.489 119.800 0.242 0.000 2.274 417 Q HA 0.646 4.986 4.340 0.000 0.000 0.260 417 Q C -0.982 175.212 176.000 0.323 0.000 0.974 417 Q CA -0.695 55.223 55.803 0.193 0.000 0.876 417 Q CB 2.489 31.296 28.738 0.115 0.000 1.297 417 Q HN 0.502 nan 8.270 nan 0.000 0.446 418 I N -0.596 120.151 120.570 0.295 0.000 2.934 418 I HA 0.706 4.876 4.170 0.000 0.000 0.306 418 I C -1.264 175.000 176.117 0.245 0.000 1.110 418 I CA -1.249 60.249 61.300 0.330 0.000 1.019 418 I CB 2.297 40.453 38.000 0.260 0.000 1.227 418 I HN 0.330 nan 8.210 nan 0.000 0.434 419 V N 4.372 124.401 119.914 0.192 0.000 2.495 419 V HA 0.726 4.846 4.120 0.000 0.000 0.298 419 V C 0.011 176.074 176.094 -0.051 0.000 1.031 419 V CA -0.419 61.854 62.300 -0.044 0.000 0.871 419 V CB 1.688 33.267 31.823 -0.407 0.000 0.988 419 V HN 0.742 nan 8.190 nan 0.000 0.432 420 V N 0.683 120.549 119.914 -0.079 0.000 3.182 420 V HA 0.726 4.846 4.120 0.000 0.000 0.308 420 V C -1.099 174.942 176.094 -0.088 0.000 1.240 420 V CA -0.980 61.290 62.300 -0.049 0.000 1.063 420 V CB 2.462 34.290 31.823 0.008 0.000 1.076 420 V HN 0.647 nan 8.190 nan 0.000 0.446 421 D N 0.825 121.193 120.400 -0.054 0.000 2.256 421 D HA 0.355 4.995 4.640 0.000 0.000 0.250 421 D C 1.069 177.332 176.300 -0.062 0.000 1.093 421 D CA 0.077 54.040 54.000 -0.061 0.000 0.882 421 D CB 2.307 43.090 40.800 -0.028 0.000 1.185 421 D HN 0.756 nan 8.370 nan 0.000 0.437 422 I N 2.372 122.883 120.570 -0.099 0.000 2.315 422 I HA -0.351 3.819 4.170 0.000 0.000 0.251 422 I C 1.346 177.457 176.117 -0.010 0.000 1.125 422 I CA 1.279 62.532 61.300 -0.078 0.000 1.392 422 I CB 0.153 38.085 38.000 -0.113 0.000 1.065 422 I HN 0.208 nan 8.210 nan 0.000 0.424 423 N N 0.952 119.646 118.700 -0.011 0.000 2.453 423 N HA -0.161 4.579 4.740 0.000 0.000 0.183 423 N C 1.362 176.880 175.510 0.012 0.000 1.041 423 N CA 0.933 53.986 53.050 0.005 0.000 0.900 423 N CB -0.102 38.385 38.487 0.001 0.000 0.961 423 N HN 0.531 nan 8.380 nan 0.000 0.443 424 E N -0.606 119.601 120.200 0.012 0.000 2.442 424 E HA 0.107 4.457 4.350 0.000 0.000 0.195 424 E C -0.023 176.597 176.600 0.033 0.000 1.030 424 E CA -0.035 56.377 56.400 0.020 0.000 0.869 424 E CB 0.395 30.105 29.700 0.017 0.000 0.857 424 E HN 0.281 nan 8.360 nan 0.000 0.505 425 L N 1.737 122.987 121.223 0.045 0.000 2.399 425 L HA 0.290 4.631 4.340 0.000 0.000 0.266 425 L C -2.144 174.762 176.870 0.059 0.000 1.114 425 L CA -2.200 52.679 54.840 0.067 0.000 0.804 425 L CB 0.249 42.373 42.059 0.109 0.000 1.146 425 L HN -0.224 nan 8.230 nan 0.000 0.451 426 P HA 0.070 nan 4.420 nan 0.000 0.271 426 P C -0.018 177.314 177.300 0.053 0.000 1.216 426 P CA -0.424 62.703 63.100 0.045 0.000 0.776 426 P CB 0.779 32.503 31.700 0.040 0.000 0.881 427 K N 3.637 124.063 120.400 0.043 0.000 2.127 427 K HA -0.249 4.071 4.320 0.000 0.000 0.208 427 K C 1.560 178.188 176.600 0.047 0.000 1.047 427 K CA 2.222 58.536 56.287 0.045 0.000 0.927 427 K CB -0.480 32.040 32.500 0.033 0.000 0.716 427 K HN 0.613 nan 8.250 nan 0.000 0.450 428 E N -0.234 119.989 120.200 0.039 0.000 2.209 428 E HA -0.200 4.150 4.350 0.000 0.000 0.196 428 E C 1.816 178.438 176.600 0.036 0.000 0.993 428 E CA 1.338 57.757 56.400 0.032 0.000 0.819 428 E CB -0.268 29.449 29.700 0.027 0.000 0.745 428 E HN 0.362 nan 8.360 nan 0.000 0.477 429 L N 0.230 121.487 121.223 0.056 0.000 2.286 429 L HA 0.200 4.540 4.340 0.000 0.000 0.203 429 L C 2.680 179.629 176.870 0.132 0.000 1.068 429 L CA 0.523 55.405 54.840 0.070 0.000 0.811 429 L CB -0.290 41.825 42.059 0.092 0.000 0.989 429 L HN 0.191 nan 8.230 nan 0.000 0.467 430 A N 0.729 123.645 122.820 0.161 0.000 1.940 430 A HA -0.243 4.077 4.320 0.000 0.000 0.219 430 A C 2.490 180.191 177.584 0.195 0.000 1.176 430 A CA 2.147 54.319 52.037 0.224 0.000 0.631 430 A CB -0.689 18.389 19.000 0.130 0.000 0.814 430 A HN 0.524 nan 8.150 nan 0.000 0.446 431 S N -0.270 115.492 115.700 0.102 0.000 2.419 431 S HA -0.147 4.323 4.470 0.000 0.000 0.233 431 S C 1.731 176.353 174.600 0.037 0.000 1.016 431 S CA 1.227 59.468 58.200 0.067 0.000 0.974 431 S CB -0.277 62.946 63.200 0.037 0.000 0.786 431 S HN 0.503 nan 8.310 nan 0.000 0.492 432 K N 0.530 120.918 120.400 -0.019 0.000 2.211 432 K HA 0.004 4.324 4.320 0.000 0.000 0.204 432 K C 1.388 177.863 176.600 -0.209 0.000 1.047 432 K CA 1.042 57.233 56.287 -0.159 0.000 0.935 432 K CB -0.485 31.831 32.500 -0.307 0.000 0.728 432 K HN 0.537 nan 8.250 nan 0.000 0.452 433 F N 0.604 120.566 119.950 0.019 0.000 2.317 433 F HA -0.069 4.458 4.527 0.000 0.000 0.293 433 F C 2.648 178.453 175.800 0.010 0.000 1.085 433 F CA 1.299 59.308 58.000 0.015 0.000 1.390 433 F CB -0.585 38.426 39.000 0.018 0.000 1.077 433 F HN 0.067 nan 8.300 nan 0.000 0.517 434 T N -3.401 111.270 114.554 0.196 0.000 3.009 434 T HA -0.076 4.274 4.350 0.000 0.000 0.258 434 T C 2.231 176.970 174.700 0.064 0.000 1.063 434 T CA 0.830 62.997 62.100 0.112 0.000 1.139 434 T CB -0.773 68.150 68.868 0.091 0.000 0.890 434 T HN 0.198 nan 8.240 nan 0.000 0.471 435 S N 1.892 117.621 115.700 0.048 0.000 2.392 435 S HA 0.057 4.527 4.470 0.000 0.000 0.232 435 S C 2.252 176.862 174.600 0.017 0.000 1.041 435 S CA 1.786 60.001 58.200 0.024 0.000 1.026 435 S CB -1.526 61.680 63.200 0.011 0.000 0.845 435 S HN 1.622 nan 8.310 nan 0.000 0.465 436 G N 0.768 109.578 108.800 0.017 0.000 2.168 436 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 436 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 436 G C 0.712 175.611 174.900 -0.002 0.000 0.977 436 G CA 0.920 46.026 45.100 0.010 0.000 0.659 436 G HN 0.793 nan 8.290 nan 0.000 0.533 437 K N 0.422 120.818 120.400 -0.007 0.000 2.354 437 K HA 0.230 4.551 4.320 0.000 0.000 0.194 437 K C 0.752 177.338 176.600 -0.023 0.000 1.045 437 K CA 0.294 56.573 56.287 -0.013 0.000 1.026 437 K CB 0.238 32.732 32.500 -0.010 0.000 0.866 437 K HN 0.252 nan 8.250 nan 0.000 0.530 438 E N 1.661 121.841 120.200 -0.034 0.000 2.316 438 E HA 0.045 4.395 4.350 0.000 0.000 0.275 438 E C -0.952 175.620 176.600 -0.046 0.000 1.029 438 E CA 0.030 56.400 56.400 -0.050 0.000 0.871 438 E CB 1.312 30.962 29.700 -0.083 0.000 1.022 438 E HN 0.228 nan 8.360 nan 0.000 0.418 439 E N 4.400 124.573 120.200 -0.045 0.000 2.081 439 E HA 0.219 4.569 4.350 0.000 0.000 0.276 439 E C -2.137 174.429 176.600 -0.056 0.000 0.950 439 E CA -2.093 54.281 56.400 -0.044 0.000 0.776 439 E CB 0.859 30.537 29.700 -0.036 0.000 1.094 439 E HN 0.195 nan 8.360 nan 0.000 0.402 440 P HA 0.100 nan 4.420 nan 0.000 0.274 440 P C -0.291 176.956 177.300 -0.088 0.000 1.237 440 P CA -0.125 62.929 63.100 -0.078 0.000 0.793 440 P CB 0.992 32.646 31.700 -0.076 0.000 0.977 441 I N 1.283 121.783 120.570 -0.117 0.000 2.416 441 I HA 0.103 4.274 4.170 0.000 0.000 0.288 441 I C 0.323 176.345 176.117 -0.158 0.000 1.051 441 I CA -0.629 60.582 61.300 -0.148 0.000 1.375 441 I CB 1.015 38.866 38.000 -0.248 0.000 1.407 441 I HN 0.008 nan 8.210 nan 0.000 0.516 442 V N 7.964 127.800 119.914 -0.131 0.000 2.350 442 V HA 0.348 4.468 4.120 0.000 0.000 0.276 442 V C 0.307 176.310 176.094 -0.152 0.000 1.028 442 V CA -0.425 61.796 62.300 -0.132 0.000 0.860 442 V CB 1.245 33.003 31.823 -0.108 0.000 0.990 442 V HN 0.475 nan 8.190 nan 0.000 0.453 443 L N 6.793 127.912 121.223 -0.173 0.000 2.344 443 L HA 0.558 4.898 4.340 0.000 0.000 0.272 443 L C -2.304 174.378 176.870 -0.315 0.000 1.035 443 L CA -2.067 52.654 54.840 -0.199 0.000 0.807 443 L CB 1.697 43.664 42.059 -0.152 0.000 1.237 443 L HN 0.383 nan 8.230 nan 0.000 0.442 444 P HA 0.040 nan 4.420 nan 0.000 0.270 444 P C 0.875 177.649 177.300 -0.877 0.000 1.223 444 P CA -0.113 62.429 63.100 -0.929 0.000 0.785 444 P CB 0.879 31.603 31.700 -1.627 0.000 0.923 445 I N 1.032 121.083 120.570 -0.865 0.000 2.423 445 I HA -0.175 3.995 4.170 0.000 0.000 0.254 445 I C 0.804 176.639 176.117 -0.470 0.000 1.151 445 I CA 1.176 62.185 61.300 -0.484 0.000 1.421 445 I CB -0.100 37.749 38.000 -0.252 0.000 1.079 445 I HN 0.458 nan 8.210 nan 0.000 0.431 446 W N 0.884 121.855 121.300 -0.549 0.000 3.405 446 W HA 0.304 4.964 4.660 -0.000 0.000 0.300 446 W C 0.404 176.786 176.519 -0.229 0.000 1.286 446 W CA -1.072 55.934 57.345 -0.566 0.000 1.762 446 W CB -1.610 27.376 29.460 -0.789 0.000 1.087 446 W HN 0.033 nan 8.180 nan 0.000 0.703 447 D N 2.365 122.659 120.400 -0.177 0.000 2.443 447 D HA -0.039 4.601 4.640 0.000 0.000 0.239 447 D C -0.626 175.645 176.300 -0.049 0.000 1.136 447 D CA -0.741 53.213 54.000 -0.077 0.000 0.879 447 D CB 1.386 42.115 40.800 -0.118 0.000 1.195 447 D HN -0.165 nan 8.370 nan 0.000 0.443 448 P HA -0.099 nan 4.420 nan 0.000 0.222 448 P C 0.274 177.446 177.300 -0.214 0.000 1.147 448 P CA 0.749 63.751 63.100 -0.163 0.000 0.790 448 P CB 0.187 31.759 31.700 -0.214 0.000 0.780 449 M N 0.419 119.920 119.600 -0.165 0.000 3.690 449 M HA 0.268 4.748 4.480 0.000 0.000 0.209 449 M C 1.001 177.315 176.300 0.023 0.000 1.403 449 M CA -0.189 55.004 55.300 -0.178 0.000 1.621 449 M CB -0.480 32.023 32.600 -0.162 0.000 1.056 449 M HN -0.133 nan 8.290 nan 0.000 0.593 450 G N 0.308 109.102 108.800 -0.009 0.000 3.194 450 G HA2 0.704 4.664 3.960 0.000 0.000 0.160 450 G HA3 0.704 4.664 3.960 0.000 0.000 0.160 450 G C -0.566 174.360 174.900 0.043 0.000 1.267 450 G CA -0.366 44.765 45.100 0.053 0.000 0.962 450 G HN 0.552 nan 8.290 nan 0.000 0.612 451 A N -0.735 122.069 122.820 -0.026 0.000 2.483 451 A HA 0.564 4.884 4.320 0.000 0.000 0.238 451 A C -0.212 177.305 177.584 -0.112 0.000 1.070 451 A CA 0.229 52.197 52.037 -0.115 0.000 0.770 451 A CB -0.194 18.696 19.000 -0.184 0.000 1.008 451 A HN 0.477 nan 8.150 nan 0.000 0.497 452 L N 1.086 122.218 121.223 -0.152 0.000 2.342 452 L HA 0.679 5.019 4.340 0.000 0.000 0.271 452 L C 0.684 177.465 176.870 -0.149 0.000 1.008 452 L CA -0.730 54.057 54.840 -0.088 0.000 0.818 452 L CB 1.814 43.914 42.059 0.068 0.000 1.296 452 L HN 0.839 nan 8.230 nan 0.000 0.427 453 A N 0.000 122.720 122.820 -0.167 0.000 2.254 453 A HA 0.000 4.320 4.320 0.000 0.000 0.244 453 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 453 A CB 0.000 18.725 19.000 -0.459 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486