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 3a8i_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQQTPLYEQH TLCGARMVDF HGWMMPLHYG SQIDEHHAVR TDAGMFDVSH DATA SEQUENCE MTIVDLRGSR TREFLRYLLA NDVAKLTKSG KALYSGMLNA SGGVIDDLIV DATA SEQUENCE YYFTEDFFRL VVNSATREKD LSWITQHAEP FGIEITVRDD LSMIAVQGPN DATA SEQUENCE AQAKAATLFN DAQRQAVEGM KPFFGVQAGD LFIATTGYTG EAGYEIALPN DATA SEQUENCE EKAADFWRAL VEAGVKPCGL GARDTLRLEA GMNLYGQEMD ETISPLAANM DATA SEQUENCE GWTIAWEPAD RDFIGREALE VQREHGTEKL VGLVMTEKGV LRNELPVRFT DATA SEQUENCE DAQGNQHEGI ITSGTFSPTL GYSIALARVP EGIGETAIVQ IRNREMPVKV DATA SEQUENCE TKPVFVRNGK AVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.457 177.584 -0.212 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 1 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 2 Q N 0.811 120.399 119.800 -0.352 0.000 2.214 2 Q HA 0.554 4.889 4.340 -0.008 0.000 0.251 2 Q C -0.723 175.151 176.000 -0.209 0.000 0.936 2 Q CA -0.391 55.147 55.803 -0.443 0.000 0.894 2 Q CB 1.252 29.372 28.738 -1.031 0.000 1.252 2 Q HN 0.588 nan 8.270 nan 0.000 0.448 3 Q N 0.473 120.210 119.800 -0.105 0.000 2.214 3 Q HA 0.300 4.635 4.340 -0.008 0.000 0.251 3 Q C -0.164 176.043 176.000 0.344 0.000 0.936 3 Q CA -0.449 55.413 55.803 0.099 0.000 0.894 3 Q CB 1.469 30.160 28.738 -0.078 0.000 1.252 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 T N -2.544 112.282 114.554 0.454 0.000 2.862 4 T HA 0.298 4.643 4.350 -0.008 0.000 0.276 4 T C -2.036 172.805 174.700 0.234 0.000 0.974 4 T CA -1.851 60.489 62.100 0.400 0.000 0.966 4 T CB 0.713 69.776 68.868 0.324 0.000 1.072 4 T HN 0.276 nan 8.240 nan 0.000 0.538 5 P HA 0.203 nan 4.420 nan 0.000 0.239 5 P C 0.706 178.017 177.300 0.019 0.000 1.184 5 P CA 0.519 63.676 63.100 0.095 0.000 0.760 5 P CB -0.100 31.650 31.700 0.084 0.000 0.884 6 L N -3.274 117.920 121.223 -0.047 0.000 2.667 6 L HA 0.127 4.462 4.340 -0.008 0.000 0.232 6 L C 1.877 178.485 176.870 -0.438 0.000 1.138 6 L CA -0.172 54.434 54.840 -0.389 0.000 0.921 6 L CB -0.437 41.187 42.059 -0.725 0.000 1.180 6 L HN -0.053 nan 8.230 nan 0.000 0.487 7 Y N 1.630 121.867 120.300 -0.104 0.000 2.081 7 Y HA -0.385 4.161 4.550 -0.008 0.000 0.280 7 Y C 2.571 178.459 175.900 -0.021 0.000 1.163 7 Y CA 2.447 60.574 58.100 0.044 0.000 1.135 7 Y CB 0.128 38.631 38.460 0.073 0.000 0.970 7 Y HN 0.305 nan 8.280 nan 0.000 0.498 8 E N -0.698 119.538 120.200 0.061 0.000 2.077 8 E HA -0.272 4.073 4.350 -0.008 0.000 0.193 8 E C 2.116 178.653 176.600 -0.105 0.000 0.989 8 E CA 1.350 57.750 56.400 0.000 0.000 0.800 8 E CB -0.110 29.634 29.700 0.072 0.000 0.746 8 E HN 0.498 nan 8.360 nan 0.000 0.452 9 Q N 0.081 119.763 119.800 -0.197 0.000 2.096 9 Q HA -0.195 4.140 4.340 -0.008 0.000 0.204 9 Q C 2.123 178.033 176.000 -0.150 0.000 0.982 9 Q CA 1.389 57.058 55.803 -0.223 0.000 0.850 9 Q CB -0.596 27.839 28.738 -0.506 0.000 0.901 9 Q HN 0.557 nan 8.270 nan 0.000 0.422 10 H N -0.086 118.872 119.070 -0.186 0.000 2.321 10 H HA -0.079 4.472 4.556 -0.008 0.000 0.300 10 H C 2.319 177.627 175.328 -0.033 0.000 1.087 10 H CA 2.091 58.123 56.048 -0.028 0.000 1.319 10 H CB -0.658 28.972 29.762 -0.220 0.000 1.379 10 H HN 0.472 nan 8.280 nan 0.000 0.501 11 T N -0.367 114.130 114.554 -0.094 0.000 2.746 11 T HA -0.086 4.259 4.350 -0.008 0.000 0.267 11 T C 2.323 177.034 174.700 0.020 0.000 1.039 11 T CA 0.976 63.015 62.100 -0.102 0.000 1.142 11 T CB -0.736 68.022 68.868 -0.182 0.000 0.866 11 T HN 0.186 nan 8.240 nan 0.000 0.444 12 L N 0.344 121.590 121.223 0.039 0.000 2.191 12 L HA -0.021 4.314 4.340 -0.008 0.000 0.212 12 L C 2.649 179.590 176.870 0.119 0.000 1.103 12 L CA 0.774 55.656 54.840 0.070 0.000 0.769 12 L CB -0.631 41.467 42.059 0.064 0.000 0.908 12 L HN 0.430 nan 8.230 nan 0.000 0.438 13 C N 0.120 119.540 119.300 0.201 0.000 2.626 13 C HA 0.306 4.762 4.460 -0.008 0.000 0.266 13 C C 1.701 176.887 174.990 0.327 0.000 1.317 13 C CA 0.424 59.594 59.018 0.253 0.000 1.716 13 C CB -1.135 26.796 27.740 0.319 0.000 1.819 13 C HN 0.827 nan 8.230 nan 0.000 0.578 14 G N 0.278 109.226 108.800 0.247 0.000 2.138 14 G HA2 0.025 3.980 3.960 -0.008 0.000 0.193 14 G HA3 0.025 3.980 3.960 -0.008 0.000 0.193 14 G C 0.101 175.070 174.900 0.115 0.000 0.998 14 G CA 0.035 45.242 45.100 0.178 0.000 0.668 14 G HN 0.842 nan 8.290 nan 0.000 0.516 15 A N 0.243 123.081 122.820 0.029 0.000 2.462 15 A HA 0.636 4.951 4.320 -0.008 0.000 0.243 15 A C 0.738 178.136 177.584 -0.311 0.000 1.076 15 A CA 0.135 51.953 52.037 -0.364 0.000 0.773 15 A CB 0.301 18.978 19.000 -0.537 0.000 1.010 15 A HN 0.305 nan 8.150 nan 0.000 0.493 16 R N 2.654 122.883 120.500 -0.453 0.000 2.205 16 R HA 0.245 4.580 4.340 -0.008 0.000 0.342 16 R C -0.467 175.622 176.300 -0.352 0.000 1.058 16 R CA -0.321 55.550 56.100 -0.381 0.000 0.904 16 R CB 0.547 30.555 30.300 -0.486 0.000 1.089 16 R HN 0.677 nan 8.270 nan 0.000 0.471 17 M N 3.162 122.628 119.600 -0.223 0.000 2.211 17 M HA 0.224 4.699 4.480 -0.008 0.000 0.356 17 M C 0.379 176.633 176.300 -0.078 0.000 1.216 17 M CA -0.645 54.563 55.300 -0.153 0.000 1.134 17 M CB 1.039 33.609 32.600 -0.048 0.000 1.564 17 M HN 0.263 nan 8.290 nan 0.000 0.463 18 V N -0.193 119.689 119.914 -0.052 0.000 2.823 18 V HA 0.543 4.658 4.120 -0.008 0.000 0.312 18 V C -0.509 175.637 176.094 0.086 0.000 1.072 18 V CA -1.083 61.222 62.300 0.008 0.000 0.937 18 V CB 2.174 33.993 31.823 -0.006 0.000 1.013 18 V HN 0.777 nan 8.190 nan 0.000 0.430 19 D N 2.923 123.378 120.400 0.091 0.000 2.346 19 D HA 0.190 4.825 4.640 -0.008 0.000 0.260 19 D C -1.167 175.235 176.300 0.171 0.000 1.252 19 D CA 0.088 54.159 54.000 0.119 0.000 0.895 19 D CB 0.706 41.543 40.800 0.061 0.000 1.097 19 D HN 0.599 nan 8.370 nan 0.000 0.489 20 F N 5.830 125.815 119.950 0.058 0.000 2.366 20 F HA 0.218 4.740 4.527 -0.008 0.000 0.366 20 F C 0.061 175.960 175.800 0.165 0.000 1.096 20 F CA -0.664 57.342 58.000 0.009 0.000 1.060 20 F CB 0.091 39.110 39.000 0.032 0.000 1.282 20 F HN 0.403 nan 8.300 nan 0.000 0.450 21 H N 3.909 122.865 119.070 -0.190 0.000 2.557 21 H HA -0.200 4.351 4.556 -0.008 0.000 0.319 21 H C 1.439 176.829 175.328 0.103 0.000 1.102 21 H CA 1.069 57.057 56.048 -0.099 0.000 1.126 21 H CB -1.317 28.309 29.762 -0.226 0.000 1.498 21 H HN 1.162 nan 8.280 nan 0.000 0.411 22 G N -1.843 107.031 108.800 0.122 0.000 2.157 22 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.248 22 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.248 22 G C -0.162 174.648 174.900 -0.150 0.000 0.979 22 G CA 0.205 45.293 45.100 -0.020 0.000 0.650 22 G HN 0.425 nan 8.290 nan 0.000 0.529 23 W N 0.350 121.721 121.300 0.117 0.000 2.587 23 W HA 0.793 5.448 4.660 -0.009 0.000 0.324 23 W C 0.227 176.829 176.519 0.139 0.000 1.040 23 W CA -1.229 56.205 57.345 0.149 0.000 1.222 23 W CB 1.146 30.746 29.460 0.235 0.000 1.381 23 W HN -0.105 nan 8.180 nan 0.000 0.483 24 M N 5.374 125.168 119.600 0.323 0.000 2.156 24 M HA 0.282 4.757 4.480 -0.008 0.000 0.345 24 M C -0.496 175.969 176.300 0.274 0.000 1.398 24 M CA 0.166 55.627 55.300 0.267 0.000 1.148 24 M CB -0.269 32.496 32.600 0.275 0.000 1.663 24 M HN 0.276 nan 8.290 nan 0.000 0.464 25 M N 5.137 124.812 119.600 0.124 0.000 2.572 25 M HA 0.533 5.008 4.480 -0.008 0.000 0.299 25 M C -2.443 173.711 176.300 -0.244 0.000 1.205 25 M CA -2.496 52.755 55.300 -0.081 0.000 0.876 25 M CB 1.917 34.438 32.600 -0.133 0.000 1.728 25 M HN 0.131 nan 8.290 nan 0.000 0.458 26 P HA 0.146 nan 4.420 nan 0.000 0.276 26 P C 0.604 177.658 177.300 -0.410 0.000 1.253 26 P CA -0.295 62.457 63.100 -0.581 0.000 0.766 26 P CB 0.551 31.648 31.700 -1.006 0.000 0.845 27 L N 4.892 125.895 121.223 -0.366 0.000 2.072 27 L HA 0.021 4.356 4.340 -0.008 0.000 0.205 27 L C 0.721 177.531 176.870 -0.100 0.000 1.079 27 L CA 1.912 56.623 54.840 -0.215 0.000 0.752 27 L CB -0.682 41.268 42.059 -0.182 0.000 0.906 27 L HN 0.634 nan 8.230 nan 0.000 0.436 28 H N -6.191 112.774 119.070 -0.175 0.000 2.902 28 H HA 0.358 4.909 4.556 -0.008 0.000 0.297 28 H C -1.420 173.788 175.328 -0.200 0.000 1.406 28 H CA -0.933 55.069 56.048 -0.077 0.000 1.134 28 H CB -0.050 29.726 29.762 0.023 0.000 1.833 28 H HN -0.108 nan 8.280 nan 0.000 0.527 29 Y N 0.227 120.652 120.300 0.209 0.000 2.734 29 Y HA 0.520 5.065 4.550 -0.008 0.000 0.278 29 Y C 1.358 177.381 175.900 0.206 0.000 1.108 29 Y CA 0.288 58.472 58.100 0.139 0.000 1.211 29 Y CB 1.083 39.601 38.460 0.096 0.000 1.182 29 Y HN 1.165 nan 8.280 nan 0.000 0.547 30 G N -0.395 108.719 108.800 0.523 0.000 2.541 30 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.201 30 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.201 30 G C 0.091 175.033 174.900 0.069 0.000 1.026 30 G CA 0.019 45.267 45.100 0.248 0.000 0.687 30 G HN 0.313 nan 8.290 nan 0.000 0.492 31 S N 0.179 115.915 115.700 0.060 0.000 2.609 31 S HA 0.499 4.964 4.470 -0.008 0.000 0.250 31 S C 0.554 175.159 174.600 0.009 0.000 1.112 31 S CA 0.712 58.894 58.200 -0.030 0.000 1.102 31 S CB 1.268 64.468 63.200 -0.000 0.000 1.124 31 S HN 0.467 nan 8.310 nan 0.000 0.460 32 Q N 3.893 123.651 119.800 -0.069 0.000 2.124 32 Q HA -0.073 4.262 4.340 -0.008 0.000 0.202 32 Q C 1.409 177.464 176.000 0.092 0.000 0.977 32 Q CA 1.507 57.335 55.803 0.042 0.000 0.850 32 Q CB 0.009 28.745 28.738 -0.003 0.000 0.901 32 Q HN 0.812 nan 8.270 nan 0.000 0.429 33 I N 1.566 122.161 120.570 0.040 0.000 2.226 33 I HA -0.250 3.915 4.170 -0.008 0.000 0.245 33 I C 1.531 177.732 176.117 0.140 0.000 1.100 33 I CA 1.408 62.755 61.300 0.078 0.000 1.374 33 I CB -0.984 37.021 38.000 0.008 0.000 1.057 33 I HN 0.260 nan 8.210 nan 0.000 0.413 34 D N 0.534 120.985 120.400 0.086 0.000 2.178 34 D HA -0.158 4.477 4.640 -0.008 0.000 0.202 34 D C 2.091 178.472 176.300 0.135 0.000 0.974 34 D CA 0.882 54.944 54.000 0.105 0.000 0.841 34 D CB -0.097 40.732 40.800 0.048 0.000 0.953 34 D HN 0.453 nan 8.370 nan 0.000 0.478 35 E N -0.248 120.025 120.200 0.122 0.000 2.072 35 E HA -0.183 4.162 4.350 -0.008 0.000 0.191 35 E C 2.083 178.748 176.600 0.109 0.000 0.985 35 E CA 0.687 57.140 56.400 0.088 0.000 0.801 35 E CB -0.125 29.648 29.700 0.121 0.000 0.750 35 E HN 0.411 nan 8.360 nan 0.000 0.452 36 H N 0.517 119.654 119.070 0.111 0.000 2.293 36 H HA -0.187 4.365 4.556 -0.008 0.000 0.300 36 H C 2.189 177.579 175.328 0.104 0.000 1.082 36 H CA 2.238 58.356 56.048 0.118 0.000 1.308 36 H CB -0.148 29.679 29.762 0.108 0.000 1.375 36 H HN 0.249 nan 8.280 nan 0.000 0.495 37 H N 0.471 119.590 119.070 0.082 0.000 2.352 37 H HA -0.088 4.463 4.556 -0.008 0.000 0.299 37 H C 2.261 177.555 175.328 -0.058 0.000 1.097 37 H CA 2.360 58.422 56.048 0.024 0.000 1.311 37 H CB -0.372 29.431 29.762 0.069 0.000 1.377 37 H HN 0.441 nan 8.280 nan 0.000 0.504 38 A N -0.199 122.596 122.820 -0.041 0.000 1.933 38 A HA -0.109 4.206 4.320 -0.008 0.000 0.218 38 A C 2.645 180.129 177.584 -0.166 0.000 1.175 38 A CA 1.701 53.664 52.037 -0.123 0.000 0.628 38 A CB -0.784 18.169 19.000 -0.078 0.000 0.814 38 A HN 0.353 nan 8.150 nan 0.000 0.444 39 V N -0.190 119.639 119.914 -0.142 0.000 2.591 39 V HA -0.123 3.992 4.120 -0.008 0.000 0.249 39 V C 2.547 178.542 176.094 -0.165 0.000 1.053 39 V CA 1.513 63.747 62.300 -0.109 0.000 1.068 39 V CB -0.685 31.139 31.823 0.001 0.000 0.689 39 V HN 0.440 nan 8.190 nan 0.000 0.462 40 R N 0.535 120.883 120.500 -0.254 0.000 2.193 40 R HA -0.029 4.306 4.340 -0.008 0.000 0.213 40 R C 2.106 178.278 176.300 -0.213 0.000 1.055 40 R CA 1.688 57.651 56.100 -0.229 0.000 0.995 40 R CB -0.352 29.801 30.300 -0.245 0.000 0.893 40 R HN 0.718 nan 8.270 nan 0.000 0.459 41 T N -3.975 110.404 114.554 -0.292 0.000 2.958 41 T HA 0.121 4.466 4.350 -0.008 0.000 0.256 41 T C 0.624 175.197 174.700 -0.212 0.000 0.983 41 T CA -0.066 61.865 62.100 -0.283 0.000 0.924 41 T CB 0.637 69.214 68.868 -0.485 0.000 1.136 41 T HN -0.030 nan 8.240 nan 0.000 0.506 42 D N 1.423 121.704 120.400 -0.199 0.000 2.640 42 D HA 0.620 5.255 4.640 -0.008 0.000 0.120 42 D C -1.210 175.009 176.300 -0.136 0.000 1.354 42 D CA 0.568 54.479 54.000 -0.149 0.000 1.528 42 D CB 0.965 41.681 40.800 -0.140 0.000 1.963 42 D HN 0.436 nan 8.370 nan 0.000 0.191 43 A N -0.194 122.542 122.820 -0.140 0.000 2.488 43 A HA 0.712 5.027 4.320 -0.008 0.000 0.295 43 A C -0.363 177.122 177.584 -0.165 0.000 1.045 43 A CA 0.028 51.981 52.037 -0.139 0.000 0.703 43 A CB 1.696 20.608 19.000 -0.147 0.000 1.271 43 A HN 0.462 nan 8.150 nan 0.000 0.400 44 G N 0.852 109.557 108.800 -0.159 0.000 2.574 44 G HA2 0.781 4.736 3.960 -0.008 0.000 0.299 44 G HA3 0.781 4.736 3.960 -0.008 0.000 0.299 44 G C -0.587 174.135 174.900 -0.296 0.000 1.298 44 G CA -0.418 44.529 45.100 -0.256 0.000 0.952 44 G HN 1.445 nan 8.290 nan 0.000 0.477 45 M N -0.557 118.763 119.600 -0.467 0.000 2.631 45 M HA 0.837 5.312 4.480 -0.008 0.000 0.288 45 M C -1.989 174.051 176.300 -0.433 0.000 1.260 45 M CA -0.880 54.221 55.300 -0.333 0.000 0.842 45 M CB 2.545 35.000 32.600 -0.241 0.000 1.743 45 M HN 0.279 nan 8.290 nan 0.000 0.461 46 F N 0.169 120.290 119.950 0.285 0.000 2.529 46 F HA 0.377 4.899 4.527 -0.008 0.000 0.320 46 F C -0.233 175.838 175.800 0.452 0.000 1.118 46 F CA -0.647 57.572 58.000 0.364 0.000 0.915 46 F CB 1.353 40.500 39.000 0.246 0.000 1.161 46 F HN 0.623 nan 8.300 nan 0.000 0.445 47 D N 2.294 123.064 120.400 0.617 0.000 2.382 47 D HA 0.068 4.703 4.640 -0.008 0.000 0.259 47 D C -0.089 176.425 176.300 0.356 0.000 1.224 47 D CA 0.669 54.927 54.000 0.430 0.000 0.894 47 D CB 1.373 42.393 40.800 0.365 0.000 1.127 47 D HN 0.394 nan 8.370 nan 0.000 0.487 48 V N 3.640 123.766 119.914 0.353 0.000 2.988 48 V HA 0.039 4.154 4.120 -0.008 0.000 0.356 48 V C 1.249 177.472 176.094 0.216 0.000 1.380 48 V CA 0.057 62.574 62.300 0.361 0.000 1.184 48 V CB 0.070 32.056 31.823 0.271 0.000 1.204 48 V HN 0.551 nan 8.190 nan 0.000 0.530 49 S N 0.415 116.235 115.700 0.200 0.000 2.522 49 S HA -0.091 4.374 4.470 -0.008 0.000 0.227 49 S C 1.863 176.344 174.600 -0.198 0.000 0.986 49 S CA 0.982 59.211 58.200 0.048 0.000 0.929 49 S CB -0.305 62.956 63.200 0.100 0.000 0.769 49 S HN 0.959 nan 8.310 nan 0.000 0.529 50 H N 1.022 119.751 119.070 -0.568 0.000 2.521 50 H HA 0.158 4.709 4.556 -0.008 0.000 0.286 50 H C 0.619 175.544 175.328 -0.673 0.000 1.034 50 H CA 0.295 55.578 56.048 -1.274 0.000 1.278 50 H CB -0.651 28.399 29.762 -1.187 0.000 1.386 50 H HN 0.358 nan 8.280 nan 0.000 0.567 51 M N 1.225 120.369 119.600 -0.760 0.000 2.202 51 M HA 0.184 4.659 4.480 -0.008 0.000 0.316 51 M C -0.044 176.125 176.300 -0.219 0.000 1.138 51 M CA 0.188 55.196 55.300 -0.486 0.000 1.151 51 M CB 0.958 33.325 32.600 -0.389 0.000 1.422 51 M HN -0.051 nan 8.290 nan 0.000 0.471 52 T N 2.154 116.632 114.554 -0.126 0.000 2.779 52 T HA 0.599 4.944 4.350 -0.008 0.000 0.280 52 T C -0.375 174.314 174.700 -0.017 0.000 0.987 52 T CA -0.507 61.572 62.100 -0.036 0.000 0.966 52 T CB 0.574 69.443 68.868 0.003 0.000 0.933 52 T HN 0.375 nan 8.240 nan 0.000 0.442 53 I N 3.341 123.913 120.570 0.003 0.000 2.359 53 I HA 0.479 4.644 4.170 -0.008 0.000 0.294 53 I C -0.517 175.619 176.117 0.033 0.000 0.987 53 I CA -0.846 60.459 61.300 0.009 0.000 1.225 53 I CB 1.587 39.577 38.000 -0.017 0.000 1.366 53 I HN 0.227 nan 8.210 nan 0.000 0.466 54 V N 5.097 125.043 119.914 0.053 0.000 2.444 54 V HA 0.324 4.439 4.120 -0.008 0.000 0.294 54 V C -0.808 175.363 176.094 0.128 0.000 1.022 54 V CA -0.736 61.616 62.300 0.087 0.000 0.850 54 V CB 1.744 33.624 31.823 0.095 0.000 0.992 54 V HN 0.570 nan 8.190 nan 0.000 0.426 55 D N 4.746 125.241 120.400 0.159 0.000 2.198 55 D HA 0.606 5.241 4.640 -0.008 0.000 0.245 55 D C -0.487 175.980 176.300 0.277 0.000 1.079 55 D CA -0.003 54.163 54.000 0.276 0.000 0.854 55 D CB 1.960 42.955 40.800 0.324 0.000 1.148 55 D HN 0.342 nan 8.370 nan 0.000 0.456 56 L N 2.777 124.224 121.223 0.373 0.000 2.325 56 L HA 0.540 4.875 4.340 -0.008 0.000 0.281 56 L C 0.274 177.389 176.870 0.409 0.000 1.004 56 L CA -0.674 54.363 54.840 0.328 0.000 0.823 56 L CB 1.575 43.823 42.059 0.316 0.000 1.236 56 L HN 0.040 nan 8.230 nan 0.000 0.415 57 R N 2.168 122.814 120.500 0.243 0.000 2.575 57 R HA 0.852 5.187 4.340 -0.008 0.000 0.293 57 R C -0.466 175.914 176.300 0.134 0.000 0.983 57 R CA -0.808 55.402 56.100 0.183 0.000 0.887 57 R CB 2.483 32.778 30.300 -0.008 0.000 1.184 57 R HN 0.846 nan 8.270 nan 0.000 0.445 58 G N -0.129 108.764 108.800 0.155 0.000 2.345 58 G HA2 -0.100 3.855 3.960 -0.008 0.000 0.310 58 G HA3 -0.100 3.855 3.960 -0.008 0.000 0.310 58 G C 0.290 175.281 174.900 0.152 0.000 1.476 58 G CA -0.220 44.952 45.100 0.121 0.000 0.978 58 G HN 0.502 nan 8.290 nan 0.000 0.656 59 S N -0.587 115.187 115.700 0.123 0.000 2.442 59 S HA -0.062 4.403 4.470 -0.008 0.000 0.236 59 S C 1.601 176.294 174.600 0.154 0.000 1.007 59 S CA 1.378 59.657 58.200 0.132 0.000 0.965 59 S CB -0.041 63.219 63.200 0.101 0.000 0.773 59 S HN 0.623 nan 8.310 nan 0.000 0.504 60 R N 0.543 121.141 120.500 0.162 0.000 2.466 60 R HA 0.261 4.597 4.340 -0.008 0.000 0.279 60 R C 1.120 177.505 176.300 0.142 0.000 0.976 60 R CA 0.345 56.559 56.100 0.190 0.000 1.081 60 R CB -0.120 30.353 30.300 0.288 0.000 1.215 60 R HN 0.367 nan 8.270 nan 0.000 0.546 61 T N 0.914 115.564 114.554 0.160 0.000 2.746 61 T HA -0.170 4.175 4.350 -0.008 0.000 0.267 61 T C 1.767 176.446 174.700 -0.036 0.000 1.039 61 T CA 1.245 63.434 62.100 0.149 0.000 1.142 61 T CB -0.022 69.015 68.868 0.282 0.000 0.866 61 T HN 0.304 nan 8.240 nan 0.000 0.444 62 R N 0.986 121.503 120.500 0.027 0.000 2.075 62 R HA -0.063 4.272 4.340 -0.008 0.000 0.232 62 R C 2.478 178.689 176.300 -0.149 0.000 1.126 62 R CA 1.586 57.614 56.100 -0.119 0.000 0.963 62 R CB -0.155 30.258 30.300 0.189 0.000 0.858 62 R HN 0.508 nan 8.270 nan 0.000 0.435 63 E N -0.277 119.898 120.200 -0.041 0.000 2.077 63 E HA -0.242 4.103 4.350 -0.008 0.000 0.193 63 E C 1.742 178.208 176.600 -0.223 0.000 0.989 63 E CA 1.304 57.679 56.400 -0.041 0.000 0.800 63 E CB -0.278 29.482 29.700 0.100 0.000 0.746 63 E HN 0.389 nan 8.360 nan 0.000 0.452 64 F N 1.620 121.179 119.950 -0.651 0.000 2.126 64 F HA -0.173 4.351 4.527 -0.005 0.000 0.299 64 F C 1.886 177.416 175.800 -0.451 0.000 1.096 64 F CA 1.457 58.863 58.000 -0.990 0.000 1.255 64 F CB -0.365 38.057 39.000 -0.964 0.000 0.997 64 F HN 0.016 nan 8.300 nan 0.000 0.479 65 L N -0.170 120.634 121.223 -0.698 0.000 2.217 65 L HA -0.088 4.247 4.340 -0.008 0.000 0.211 65 L C 2.587 179.152 176.870 -0.509 0.000 1.107 65 L CA 0.841 55.219 54.840 -0.770 0.000 0.783 65 L CB -0.540 41.079 42.059 -0.733 0.000 0.919 65 L HN 0.049 nan 8.230 nan 0.000 0.442 66 R N -1.201 119.099 120.500 -0.333 0.000 2.189 66 R HA -0.174 4.161 4.340 -0.008 0.000 0.223 66 R C 2.000 178.275 176.300 -0.042 0.000 1.092 66 R CA 1.155 57.147 56.100 -0.180 0.000 0.989 66 R CB -0.088 30.159 30.300 -0.089 0.000 0.876 66 R HN 0.321 nan 8.270 nan 0.000 0.457 67 Y N 0.218 120.402 120.300 -0.194 0.000 2.389 67 Y HA 0.016 4.560 4.550 -0.009 0.000 0.292 67 Y C 1.814 177.654 175.900 -0.100 0.000 1.117 67 Y CA 0.326 58.394 58.100 -0.053 0.000 1.195 67 Y CB -0.065 38.415 38.460 0.034 0.000 1.076 67 Y HN -0.108 nan 8.280 nan 0.000 0.548 68 L N 0.272 121.240 121.223 -0.425 0.000 2.056 68 L HA 0.038 4.373 4.340 -0.008 0.000 0.207 68 L C 0.286 176.925 176.870 -0.385 0.000 1.078 68 L CA 1.361 55.888 54.840 -0.522 0.000 0.749 68 L CB -0.297 41.283 42.059 -0.799 0.000 0.901 68 L HN 0.089 nan 8.230 nan 0.000 0.433 69 L N -1.914 119.062 121.223 -0.412 0.000 2.334 69 L HA 0.432 4.767 4.340 -0.008 0.000 0.270 69 L C 1.078 177.584 176.870 -0.606 0.000 1.018 69 L CA -0.017 54.560 54.840 -0.438 0.000 0.811 69 L CB 1.401 43.195 42.059 -0.441 0.000 1.271 69 L HN -0.064 nan 8.230 nan 0.000 0.443 70 A N 0.840 123.221 122.820 -0.731 0.000 2.115 70 A HA 0.058 4.374 4.320 -0.008 0.000 0.211 70 A C 0.881 177.792 177.584 -1.122 0.000 1.169 70 A CA 0.226 51.469 52.037 -1.324 0.000 0.787 70 A CB -0.146 18.315 19.000 -0.899 0.000 0.858 70 A HN 0.725 nan 8.150 nan 0.000 0.474 71 N N 0.852 119.109 118.700 -0.738 0.000 2.424 71 N HA 0.191 4.926 4.740 -0.008 0.000 0.257 71 N C -1.507 173.710 175.510 -0.490 0.000 1.250 71 N CA -0.137 52.570 53.050 -0.571 0.000 0.946 71 N CB 0.813 39.016 38.487 -0.474 0.000 1.175 71 N HN 0.153 nan 8.380 nan 0.000 0.477 72 D N 0.672 120.860 120.400 -0.352 0.000 2.381 72 D HA 0.134 4.769 4.640 -0.008 0.000 0.235 72 D C 1.071 177.249 176.300 -0.202 0.000 1.068 72 D CA -0.611 53.230 54.000 -0.265 0.000 0.832 72 D CB 1.073 41.760 40.800 -0.189 0.000 1.101 72 D HN 0.276 nan 8.370 nan 0.000 0.515 73 V N 2.514 122.307 119.914 -0.201 0.000 3.141 73 V HA 0.061 4.176 4.120 -0.008 0.000 0.265 73 V C 1.831 177.881 176.094 -0.074 0.000 1.126 73 V CA 1.369 63.593 62.300 -0.126 0.000 1.141 73 V CB -0.818 30.909 31.823 -0.161 0.000 0.743 73 V HN 0.503 nan 8.190 nan 0.000 0.492 74 A N 0.222 122.988 122.820 -0.089 0.000 2.225 74 A HA -0.085 4.230 4.320 -0.008 0.000 0.215 74 A C 2.196 179.719 177.584 -0.102 0.000 1.164 74 A CA 1.547 53.541 52.037 -0.072 0.000 0.710 74 A CB -0.561 18.412 19.000 -0.045 0.000 0.780 74 A HN 0.625 nan 8.150 nan 0.000 0.473 75 K N -0.651 119.681 120.400 -0.112 0.000 2.432 75 K HA 0.138 4.453 4.320 -0.008 0.000 0.196 75 K C -0.327 176.181 176.600 -0.152 0.000 1.038 75 K CA 0.216 56.437 56.287 -0.110 0.000 0.986 75 K CB -0.094 32.347 32.500 -0.098 0.000 0.782 75 K HN 0.448 nan 8.250 nan 0.000 0.485 76 L N 1.750 122.838 121.223 -0.225 0.000 2.268 76 L HA 0.117 4.452 4.340 -0.008 0.000 0.289 76 L C 1.061 177.531 176.870 -0.668 0.000 1.064 76 L CA -0.242 54.386 54.840 -0.353 0.000 0.824 76 L CB 0.987 42.867 42.059 -0.297 0.000 1.202 76 L HN 0.110 nan 8.230 nan 0.000 0.433 77 T N -1.783 112.536 114.554 -0.391 0.000 2.969 77 T HA 0.178 4.523 4.350 -0.008 0.000 0.258 77 T C 0.598 175.300 174.700 0.004 0.000 0.962 77 T CA -0.348 61.580 62.100 -0.286 0.000 0.903 77 T CB 0.320 69.124 68.868 -0.107 0.000 1.177 77 T HN 0.220 nan 8.240 nan 0.000 0.511 78 K N 2.467 122.935 120.400 0.112 0.000 2.183 78 K HA 0.579 4.894 4.320 -0.008 0.000 0.274 78 K C 0.003 176.893 176.600 0.483 0.000 1.009 78 K CA -0.250 56.222 56.287 0.308 0.000 0.888 78 K CB 1.586 34.319 32.500 0.387 0.000 1.078 78 K HN 0.166 nan 8.250 nan 0.000 0.459 79 S N 2.190 118.154 115.700 0.439 0.000 2.784 79 S HA 0.071 4.536 4.470 -0.008 0.000 0.322 79 S C 1.293 176.126 174.600 0.388 0.000 1.234 79 S CA 1.470 59.852 58.200 0.303 0.000 1.064 79 S CB -0.660 62.645 63.200 0.175 0.000 0.787 79 S HN 0.886 nan 8.310 nan 0.000 0.506 80 G N 3.364 112.354 108.800 0.317 0.000 2.199 80 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.254 80 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.254 80 G C 0.103 175.190 174.900 0.313 0.000 0.982 80 G CA 0.519 45.858 45.100 0.399 0.000 0.632 80 G HN 0.906 nan 8.290 nan 0.000 0.529 81 K N 1.448 121.929 120.400 0.136 0.000 2.436 81 K HA 0.643 4.958 4.320 -0.008 0.000 0.275 81 K C 0.490 176.965 176.600 -0.209 0.000 0.999 81 K CA 0.800 56.819 56.287 -0.446 0.000 0.980 81 K CB 0.576 32.863 32.500 -0.355 0.000 0.919 81 K HN 0.994 nan 8.250 nan 0.000 0.484 82 A N 3.719 126.385 122.820 -0.257 0.000 2.356 82 A HA 0.753 5.068 4.320 -0.008 0.000 0.323 82 A C -1.368 176.236 177.584 0.033 0.000 1.119 82 A CA -0.824 51.064 52.037 -0.248 0.000 0.790 82 A CB 0.604 19.241 19.000 -0.605 0.000 1.273 82 A HN 0.676 nan 8.150 nan 0.000 0.452 83 L N -1.404 119.825 121.223 0.009 0.000 2.350 83 L HA 0.791 5.126 4.340 -0.008 0.000 0.260 83 L C -0.831 176.142 176.870 0.170 0.000 1.015 83 L CA -0.908 54.000 54.840 0.114 0.000 0.821 83 L CB 1.237 43.270 42.059 -0.043 0.000 1.370 83 L HN 0.619 nan 8.230 nan 0.000 0.416 84 Y N 0.662 120.998 120.300 0.060 0.000 2.320 84 Y HA 0.763 5.308 4.550 -0.008 0.000 0.334 84 Y C -0.114 175.640 175.900 -0.243 0.000 1.055 84 Y CA -0.040 58.047 58.100 -0.022 0.000 1.143 84 Y CB 1.473 39.990 38.460 0.095 0.000 1.193 84 Y HN 0.954 nan 8.280 nan 0.000 0.477 85 S N 3.573 118.857 115.700 -0.694 0.000 2.556 85 S HA 0.762 5.227 4.470 -0.008 0.000 0.271 85 S C -0.600 173.555 174.600 -0.742 0.000 1.135 85 S CA -0.245 57.529 58.200 -0.709 0.000 0.858 85 S CB 0.978 63.892 63.200 -0.477 0.000 1.114 85 S HN 1.164 nan 8.310 nan 0.000 0.468 86 G N 1.660 110.073 108.800 -0.645 0.000 2.477 86 G HA2 0.601 4.556 3.960 -0.008 0.000 0.304 86 G HA3 0.601 4.556 3.960 -0.008 0.000 0.304 86 G C -0.861 173.805 174.900 -0.391 0.000 1.175 86 G CA -0.583 44.239 45.100 -0.463 0.000 0.907 86 G HN 0.721 nan 8.290 nan 0.000 0.509 87 M N 1.515 120.920 119.600 -0.325 0.000 2.142 87 M HA 0.541 5.016 4.480 -0.008 0.000 0.299 87 M C -1.297 174.812 176.300 -0.319 0.000 0.960 87 M CA -0.559 54.556 55.300 -0.309 0.000 0.920 87 M CB 1.117 33.537 32.600 -0.299 0.000 1.541 87 M HN 0.317 nan 8.290 nan 0.000 0.429 88 L N 2.992 124.060 121.223 -0.258 0.000 2.313 88 L HA 0.621 4.956 4.340 -0.008 0.000 0.268 88 L C -0.083 176.624 176.870 -0.271 0.000 1.010 88 L CA -1.172 53.529 54.840 -0.232 0.000 0.814 88 L CB 1.685 43.680 42.059 -0.108 0.000 1.304 88 L HN 0.741 nan 8.230 nan 0.000 0.441 89 N N 0.004 118.547 118.700 -0.262 0.000 2.448 89 N HA 0.333 5.068 4.740 -0.008 0.000 0.274 89 N C 0.314 175.836 175.510 0.019 0.000 1.239 89 N CA -0.230 52.768 53.050 -0.087 0.000 0.982 89 N CB 0.813 39.231 38.487 -0.114 0.000 1.199 89 N HN 0.617 nan 8.380 nan 0.000 0.576 90 A N -0.867 122.012 122.820 0.099 0.000 2.209 90 A HA -0.026 4.290 4.320 -0.008 0.000 0.212 90 A C 1.737 179.340 177.584 0.031 0.000 1.158 90 A CA 0.989 53.062 52.037 0.060 0.000 0.742 90 A CB -1.239 17.816 19.000 0.092 0.000 0.790 90 A HN 0.776 nan 8.150 nan 0.000 0.472 91 S N -1.946 113.770 115.700 0.025 0.000 2.561 91 S HA 0.328 4.793 4.470 -0.008 0.000 0.225 91 S C 1.548 176.150 174.600 0.004 0.000 0.977 91 S CA 1.172 59.380 58.200 0.014 0.000 0.926 91 S CB -0.276 62.930 63.200 0.011 0.000 0.769 91 S HN 1.775 nan 8.310 nan 0.000 0.533 92 G N 0.404 109.200 108.800 -0.007 0.000 2.217 92 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.246 92 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.246 92 G C 0.530 175.411 174.900 -0.031 0.000 0.990 92 G CA -0.070 45.026 45.100 -0.008 0.000 0.627 92 G HN 1.141 nan 8.290 nan 0.000 0.522 93 G N -0.501 108.276 108.800 -0.039 0.000 2.614 93 G HA2 0.512 4.467 3.960 -0.008 0.000 0.239 93 G HA3 0.512 4.467 3.960 -0.008 0.000 0.239 93 G C 0.171 175.022 174.900 -0.081 0.000 1.240 93 G CA 0.421 45.492 45.100 -0.048 0.000 0.842 93 G HN 1.022 nan 8.290 nan 0.000 0.584 94 V N 2.550 122.437 119.914 -0.045 0.000 2.383 94 V HA 0.160 4.275 4.120 -0.008 0.000 0.275 94 V C 1.173 177.285 176.094 0.029 0.000 1.036 94 V CA -0.247 62.038 62.300 -0.024 0.000 0.889 94 V CB 1.210 33.066 31.823 0.054 0.000 0.985 94 V HN 0.702 nan 8.190 nan 0.000 0.459 95 I N 2.085 122.541 120.570 -0.190 0.000 2.400 95 I HA 0.117 4.283 4.170 -0.008 0.000 0.248 95 I C 0.660 176.494 176.117 -0.472 0.000 1.109 95 I CA 1.148 62.245 61.300 -0.338 0.000 1.425 95 I CB 0.286 37.876 38.000 -0.682 0.000 1.094 95 I HN 0.634 nan 8.210 nan 0.000 0.425 96 D N -0.559 119.601 120.400 -0.400 0.000 2.653 96 D HA 0.143 4.778 4.640 -0.008 0.000 0.258 96 D C -1.957 174.202 176.300 -0.236 0.000 1.252 96 D CA -0.551 53.126 54.000 -0.539 0.000 0.777 96 D CB 1.604 42.089 40.800 -0.525 0.000 1.339 96 D HN 0.007 nan 8.370 nan 0.000 0.422 97 D N 0.566 120.897 120.400 -0.114 0.000 2.217 97 D HA 0.625 5.261 4.640 -0.008 0.000 0.248 97 D C -0.245 175.999 176.300 -0.094 0.000 1.008 97 D CA -0.470 53.457 54.000 -0.122 0.000 0.914 97 D CB 1.596 42.424 40.800 0.046 0.000 1.182 97 D HN 0.370 nan 8.370 nan 0.000 0.451 98 L N -2.272 118.868 121.223 -0.138 0.000 2.600 98 L HA 0.633 4.968 4.340 -0.008 0.000 0.257 98 L C -1.377 175.495 176.870 0.004 0.000 1.048 98 L CA -1.142 53.661 54.840 -0.063 0.000 0.869 98 L CB 1.203 43.189 42.059 -0.123 0.000 1.482 98 L HN 0.251 nan 8.230 nan 0.000 0.408 99 I N 1.753 122.320 120.570 -0.005 0.000 2.441 99 I HA 0.659 4.824 4.170 -0.008 0.000 0.295 99 I C -0.474 175.540 176.117 -0.172 0.000 0.994 99 I CA -0.775 60.475 61.300 -0.084 0.000 1.144 99 I CB 1.794 39.700 38.000 -0.157 0.000 1.314 99 I HN 0.591 nan 8.210 nan 0.000 0.445 100 V N 7.926 127.687 119.914 -0.255 0.000 2.540 100 V HA 0.528 4.644 4.120 -0.008 0.000 0.302 100 V C -1.519 174.371 176.094 -0.340 0.000 1.035 100 V CA -0.366 61.827 62.300 -0.179 0.000 0.873 100 V CB 1.774 33.547 31.823 -0.084 0.000 0.992 100 V HN 0.524 nan 8.190 nan 0.000 0.428 101 Y N 6.062 126.281 120.300 -0.134 0.000 2.335 101 Y HA 0.468 5.013 4.550 -0.009 0.000 0.338 101 Y C -0.363 175.160 175.900 -0.628 0.000 0.977 101 Y CA -0.590 57.308 58.100 -0.337 0.000 1.114 101 Y CB 1.545 39.764 38.460 -0.402 0.000 1.182 101 Y HN 0.753 nan 8.280 nan 0.000 0.463 102 Y N 3.628 123.597 120.300 -0.551 0.000 2.336 102 Y HA 0.300 4.845 4.550 -0.008 0.000 0.335 102 Y C -0.594 174.760 175.900 -0.910 0.000 1.046 102 Y CA -0.760 56.805 58.100 -0.892 0.000 1.198 102 Y CB 0.364 38.512 38.460 -0.520 0.000 1.182 102 Y HN 0.603 nan 8.280 nan 0.000 0.502 103 F N 1.512 120.866 119.950 -0.994 0.000 2.490 103 F HA 0.220 4.742 4.527 -0.009 0.000 0.280 103 F C 1.012 176.224 175.800 -0.980 0.000 1.030 103 F CA 0.679 58.198 58.000 -0.802 0.000 1.367 103 F CB -0.327 38.254 39.000 -0.698 0.000 1.131 103 F HN 0.481 nan 8.300 nan 0.000 0.632 104 T N -3.328 110.735 114.554 -0.818 0.000 2.816 104 T HA 0.299 4.644 4.350 -0.008 0.000 0.299 104 T C 0.463 174.946 174.700 -0.362 0.000 1.230 104 T CA -0.639 61.146 62.100 -0.526 0.000 1.007 104 T CB 1.920 70.750 68.868 -0.063 0.000 1.289 104 T HN 0.073 nan 8.240 nan 0.000 0.508 105 E N -0.105 120.164 120.200 0.115 0.000 2.333 105 E HA -0.103 4.243 4.350 -0.008 0.000 0.198 105 E C 0.234 177.074 176.600 0.399 0.000 1.007 105 E CA 0.961 57.584 56.400 0.372 0.000 0.845 105 E CB 0.016 29.912 29.700 0.327 0.000 0.766 105 E HN 0.505 nan 8.360 nan 0.000 0.507 106 D N -0.771 119.792 120.400 0.271 0.000 2.388 106 D HA 0.069 4.704 4.640 -0.008 0.000 0.221 106 D C -0.826 175.715 176.300 0.400 0.000 1.133 106 D CA 0.106 54.290 54.000 0.307 0.000 0.831 106 D CB 0.302 41.219 40.800 0.196 0.000 0.962 106 D HN -0.018 nan 8.370 nan 0.000 0.502 107 F N 1.227 121.275 119.950 0.163 0.000 2.991 107 F HA 0.363 4.885 4.527 -0.008 0.000 0.355 107 F C -2.043 173.799 175.800 0.070 0.000 1.262 107 F CA -1.435 56.667 58.000 0.170 0.000 1.127 107 F CB 0.118 39.186 39.000 0.113 0.000 1.447 107 F HN -0.352 nan 8.300 nan 0.000 0.584 108 F N 4.148 124.180 119.950 0.136 0.000 2.598 108 F HA 0.698 5.220 4.527 -0.009 0.000 0.327 108 F C -0.165 175.600 175.800 -0.057 0.000 1.057 108 F CA -0.963 56.955 58.000 -0.136 0.000 0.957 108 F CB 1.946 40.928 39.000 -0.031 0.000 1.278 108 F HN 0.416 nan 8.300 nan 0.000 0.484 109 R N 1.909 122.431 120.500 0.037 0.000 2.599 109 R HA 0.762 5.097 4.340 -0.008 0.000 0.295 109 R C -2.048 174.349 176.300 0.162 0.000 0.963 109 R CA -0.510 55.668 56.100 0.131 0.000 0.883 109 R CB 1.260 31.610 30.300 0.084 0.000 1.171 109 R HN 0.748 nan 8.270 nan 0.000 0.450 110 L N 3.855 125.154 121.223 0.126 0.000 2.334 110 L HA 0.648 4.984 4.340 -0.008 0.000 0.273 110 L C -0.810 176.109 176.870 0.082 0.000 1.013 110 L CA -1.340 53.547 54.840 0.078 0.000 0.816 110 L CB 2.177 44.256 42.059 0.034 0.000 1.278 110 L HN 0.338 nan 8.230 nan 0.000 0.431 111 V N 2.881 122.836 119.914 0.068 0.000 2.483 111 V HA 0.514 4.629 4.120 -0.008 0.000 0.297 111 V C -0.067 176.016 176.094 -0.018 0.000 1.027 111 V CA -0.638 61.690 62.300 0.046 0.000 0.855 111 V CB 2.034 33.927 31.823 0.117 0.000 0.995 111 V HN 0.572 nan 8.190 nan 0.000 0.424 112 V N 1.862 121.743 119.914 -0.055 0.000 3.158 112 V HA 0.710 4.825 4.120 -0.008 0.000 0.315 112 V C 0.054 176.064 176.094 -0.141 0.000 1.148 112 V CA -1.091 61.150 62.300 -0.098 0.000 1.042 112 V CB 2.059 33.821 31.823 -0.102 0.000 1.101 112 V HN 0.699 nan 8.190 nan 0.000 0.448 113 N N 1.398 119.999 118.700 -0.165 0.000 2.415 113 N HA 0.089 4.824 4.740 -0.008 0.000 0.248 113 N C 1.517 176.919 175.510 -0.181 0.000 1.271 113 N CA 0.686 53.629 53.050 -0.178 0.000 0.913 113 N CB 1.417 39.819 38.487 -0.142 0.000 1.129 113 N HN 1.021 nan 8.380 nan 0.000 0.444 114 S N 0.572 116.154 115.700 -0.196 0.000 2.355 114 S HA -0.128 4.337 4.470 -0.008 0.000 0.222 114 S C 1.869 176.449 174.600 -0.034 0.000 1.031 114 S CA 0.971 59.100 58.200 -0.117 0.000 0.993 114 S CB -0.441 62.727 63.200 -0.053 0.000 0.859 114 S HN 0.643 nan 8.310 nan 0.000 0.453 115 A N 1.946 124.657 122.820 -0.181 0.000 2.019 115 A HA -0.018 4.297 4.320 -0.008 0.000 0.219 115 A C 2.356 179.839 177.584 -0.168 0.000 1.164 115 A CA 1.927 53.775 52.037 -0.314 0.000 0.644 115 A CB -1.313 17.244 19.000 -0.737 0.000 0.805 115 A HN 0.814 nan 8.150 nan 0.000 0.449 116 T N -3.310 111.136 114.554 -0.179 0.000 3.122 116 T HA 0.165 4.510 4.350 -0.008 0.000 0.250 116 T C 1.500 176.134 174.700 -0.110 0.000 1.067 116 T CA 0.370 62.351 62.100 -0.198 0.000 0.966 116 T CB -0.038 68.596 68.868 -0.391 0.000 1.002 116 T HN 0.538 nan 8.240 nan 0.000 0.542 117 R N 1.695 122.170 120.500 -0.042 0.000 2.097 117 R HA -0.153 4.182 4.340 -0.008 0.000 0.236 117 R C 1.970 178.284 176.300 0.024 0.000 1.135 117 R CA 1.881 57.985 56.100 0.008 0.000 0.934 117 R CB -0.211 30.137 30.300 0.080 0.000 0.846 117 R HN 0.270 nan 8.270 nan 0.000 0.431 118 E N 0.827 121.049 120.200 0.036 0.000 2.077 118 E HA -0.215 4.130 4.350 -0.008 0.000 0.193 118 E C 1.887 178.519 176.600 0.053 0.000 0.989 118 E CA 1.337 57.766 56.400 0.047 0.000 0.800 118 E CB -0.276 29.451 29.700 0.046 0.000 0.746 118 E HN 0.466 nan 8.360 nan 0.000 0.452 119 K N 0.992 121.410 120.400 0.031 0.000 2.057 119 K HA -0.179 4.136 4.320 -0.008 0.000 0.207 119 K C 1.361 178.006 176.600 0.076 0.000 1.049 119 K CA 1.734 58.047 56.287 0.043 0.000 0.931 119 K CB 0.032 32.524 32.500 -0.013 0.000 0.714 119 K HN -0.112 nan 8.250 nan 0.000 0.440 120 D N 1.081 121.490 120.400 0.016 0.000 2.117 120 D HA -0.114 4.521 4.640 -0.008 0.000 0.198 120 D C 2.067 178.458 176.300 0.152 0.000 0.982 120 D CA 0.973 55.004 54.000 0.050 0.000 0.828 120 D CB -0.156 40.622 40.800 -0.036 0.000 0.967 120 D HN 0.238 nan 8.370 nan 0.000 0.464 121 L N 0.591 121.878 121.223 0.107 0.000 2.083 121 L HA -0.131 4.204 4.340 -0.008 0.000 0.209 121 L C 2.386 179.338 176.870 0.137 0.000 1.083 121 L CA 0.816 55.725 54.840 0.115 0.000 0.752 121 L CB -0.289 41.819 42.059 0.082 0.000 0.899 121 L HN -0.037 nan 8.230 nan 0.000 0.433 122 S N -0.997 114.791 115.700 0.147 0.000 2.355 122 S HA -0.196 4.269 4.470 -0.008 0.000 0.222 122 S C 1.612 176.341 174.600 0.214 0.000 1.031 122 S CA 0.935 59.222 58.200 0.145 0.000 0.993 122 S CB -0.430 62.852 63.200 0.137 0.000 0.859 122 S HN 0.525 nan 8.310 nan 0.000 0.453 123 W N 2.216 123.578 121.300 0.103 0.000 2.318 123 W HA -0.166 4.490 4.660 -0.007 0.000 0.313 123 W C 1.738 178.441 176.519 0.306 0.000 1.221 123 W CA 1.304 58.769 57.345 0.201 0.000 1.266 123 W CB -0.409 29.110 29.460 0.099 0.000 1.150 123 W HN 0.269 nan 8.180 nan 0.000 0.496 124 I N 0.757 121.542 120.570 0.359 0.000 2.233 124 I HA -0.307 3.858 4.170 -0.008 0.000 0.243 124 I C 2.610 178.837 176.117 0.183 0.000 1.093 124 I CA 2.012 63.509 61.300 0.329 0.000 1.380 124 I CB -0.825 37.355 38.000 0.302 0.000 1.067 124 I HN -0.066 nan 8.210 nan 0.000 0.413 125 T N -1.687 112.929 114.554 0.103 0.000 2.915 125 T HA -0.227 4.118 4.350 -0.008 0.000 0.269 125 T C 1.756 176.428 174.700 -0.046 0.000 1.071 125 T CA 1.070 63.177 62.100 0.011 0.000 1.132 125 T CB -0.336 68.543 68.868 0.017 0.000 0.878 125 T HN 0.390 nan 8.240 nan 0.000 0.479 126 Q N 0.478 120.245 119.800 -0.056 0.000 2.020 126 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 126 Q C 2.145 177.976 176.000 -0.280 0.000 0.982 126 Q CA 1.817 57.502 55.803 -0.197 0.000 0.838 126 Q CB -0.226 28.330 28.738 -0.304 0.000 0.899 126 Q HN 0.771 nan 8.270 nan 0.000 0.423 127 H N -0.778 118.197 119.070 -0.157 0.000 2.462 127 H HA 0.092 4.644 4.556 -0.007 0.000 0.292 127 H C 1.667 177.030 175.328 0.058 0.000 1.049 127 H CA 1.157 57.209 56.048 0.006 0.000 1.334 127 H CB 0.080 29.875 29.762 0.056 0.000 1.404 127 H HN 0.416 nan 8.280 nan 0.000 0.544 128 A N 0.532 123.210 122.820 -0.236 0.000 2.067 128 A HA -0.120 4.195 4.320 -0.008 0.000 0.217 128 A C 2.109 179.547 177.584 -0.243 0.000 1.156 128 A CA 1.016 52.541 52.037 -0.853 0.000 0.683 128 A CB -0.243 18.044 19.000 -1.188 0.000 0.808 128 A HN 0.510 nan 8.150 nan 0.000 0.455 129 E N 0.383 120.494 120.200 -0.148 0.000 2.065 129 E HA -0.206 4.139 4.350 -0.008 0.000 0.201 129 E C -0.837 175.698 176.600 -0.107 0.000 1.016 129 E CA 1.901 58.233 56.400 -0.112 0.000 0.818 129 E CB -0.619 29.016 29.700 -0.109 0.000 0.749 129 E HN 0.467 nan 8.360 nan 0.000 0.453 130 P HA -0.079 nan 4.420 nan 0.000 0.230 130 P C 0.248 177.332 177.300 -0.360 0.000 1.158 130 P CA 0.948 63.883 63.100 -0.276 0.000 0.769 130 P CB -0.105 31.354 31.700 -0.403 0.000 0.807 131 F N -0.976 118.896 119.950 -0.129 0.000 2.765 131 F HA 0.338 4.860 4.527 -0.009 0.000 0.302 131 F C 1.719 177.465 175.800 -0.090 0.000 1.111 131 F CA 0.373 58.316 58.000 -0.094 0.000 1.359 131 F CB -0.806 38.141 39.000 -0.089 0.000 1.097 131 F HN -0.061 nan 8.300 nan 0.000 0.577 132 G N 1.789 110.607 108.800 0.030 0.000 2.273 132 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.280 132 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.280 132 G C 0.252 175.163 174.900 0.017 0.000 1.047 132 G CA -0.059 45.045 45.100 0.006 0.000 0.869 132 G HN 0.283 nan 8.290 nan 0.000 0.502 133 I N -0.549 120.018 120.570 -0.005 0.000 2.581 133 I HA 0.290 4.455 4.170 -0.008 0.000 0.288 133 I C 0.822 176.936 176.117 -0.005 0.000 1.047 133 I CA -0.450 60.849 61.300 -0.001 0.000 1.374 133 I CB 1.036 38.996 38.000 -0.066 0.000 1.423 133 I HN 0.181 nan 8.210 nan 0.000 0.549 134 E N 5.036 125.248 120.200 0.020 0.000 2.152 134 E HA 0.394 4.739 4.350 -0.008 0.000 0.285 134 E C -1.003 175.618 176.600 0.035 0.000 1.043 134 E CA -0.397 56.011 56.400 0.013 0.000 0.839 134 E CB 0.712 30.414 29.700 0.003 0.000 1.069 134 E HN 0.380 nan 8.360 nan 0.000 0.399 135 I N 3.547 124.132 120.570 0.026 0.000 2.362 135 I HA 0.217 4.382 4.170 -0.008 0.000 0.289 135 I C -0.251 175.896 176.117 0.050 0.000 0.994 135 I CA -0.382 60.949 61.300 0.052 0.000 1.158 135 I CB 2.046 40.068 38.000 0.037 0.000 1.315 135 I HN 0.308 nan 8.210 nan 0.000 0.451 136 T N 5.571 120.167 114.554 0.071 0.000 2.786 136 T HA 0.379 4.724 4.350 -0.008 0.000 0.283 136 T C -0.217 174.521 174.700 0.063 0.000 0.992 136 T CA -0.478 61.655 62.100 0.055 0.000 0.954 136 T CB 1.582 70.479 68.868 0.048 0.000 0.934 136 T HN 0.151 nan 8.240 nan 0.000 0.440 137 V N 5.355 125.299 119.914 0.051 0.000 2.353 137 V HA 0.256 4.371 4.120 -0.008 0.000 0.264 137 V C 0.839 176.961 176.094 0.046 0.000 1.049 137 V CA -0.708 61.624 62.300 0.054 0.000 0.896 137 V CB 0.339 32.195 31.823 0.056 0.000 1.025 137 V HN 0.670 nan 8.190 nan 0.000 0.475 138 R N 3.104 123.629 120.500 0.042 0.000 4.556 138 R HA 0.124 4.459 4.340 -0.008 0.000 0.197 138 R C 0.286 176.609 176.300 0.040 0.000 1.791 138 R CA -0.151 55.967 56.100 0.029 0.000 1.526 138 R CB -0.419 29.886 30.300 0.008 0.000 1.410 138 R HN 0.609 nan 8.270 nan 0.000 0.826 139 D N 0.798 121.232 120.400 0.056 0.000 2.378 139 D HA -0.107 4.528 4.640 -0.008 0.000 0.227 139 D C 1.004 177.347 176.300 0.072 0.000 1.012 139 D CA 0.743 54.791 54.000 0.080 0.000 0.905 139 D CB 0.230 41.088 40.800 0.095 0.000 0.895 139 D HN 0.453 nan 8.370 nan 0.000 0.532 140 D N -0.113 120.316 120.400 0.049 0.000 2.349 140 D HA -0.086 4.550 4.640 -0.008 0.000 0.224 140 D C 0.529 176.852 176.300 0.040 0.000 1.029 140 D CA 0.094 54.118 54.000 0.041 0.000 0.879 140 D CB 0.395 41.208 40.800 0.023 0.000 0.906 140 D HN 0.203 nan 8.370 nan 0.000 0.528 141 L N 0.641 121.890 121.223 0.043 0.000 2.362 141 L HA 0.313 4.649 4.340 -0.008 0.000 0.275 141 L C -0.019 176.887 176.870 0.060 0.000 0.998 141 L CA -0.631 54.232 54.840 0.038 0.000 0.820 141 L CB 2.182 44.250 42.059 0.014 0.000 1.270 141 L HN -0.175 nan 8.230 nan 0.000 0.415 142 S N 2.919 118.662 115.700 0.072 0.000 2.730 142 S HA 0.737 5.202 4.470 -0.008 0.000 0.284 142 S C -0.577 174.091 174.600 0.113 0.000 1.153 142 S CA -0.592 57.668 58.200 0.099 0.000 0.995 142 S CB 1.905 65.176 63.200 0.117 0.000 1.058 142 S HN 0.592 nan 8.310 nan 0.000 0.552 143 M N 1.910 121.601 119.600 0.151 0.000 2.365 143 M HA 0.547 5.022 4.480 -0.008 0.000 0.287 143 M C -2.321 174.139 176.300 0.266 0.000 1.154 143 M CA -0.324 55.086 55.300 0.184 0.000 0.941 143 M CB 1.176 33.863 32.600 0.144 0.000 1.704 143 M HN 0.582 nan 8.290 nan 0.000 0.479 144 I N 3.368 124.134 120.570 0.327 0.000 2.465 144 I HA 0.628 4.793 4.170 -0.008 0.000 0.291 144 I C -0.338 176.007 176.117 0.381 0.000 1.014 144 I CA -0.796 60.756 61.300 0.420 0.000 1.093 144 I CB 2.146 40.461 38.000 0.525 0.000 1.267 144 I HN 0.778 nan 8.210 nan 0.000 0.431 145 A N 6.632 129.697 122.820 0.407 0.000 2.249 145 A HA 0.698 5.013 4.320 -0.008 0.000 0.314 145 A C -0.552 177.254 177.584 0.371 0.000 1.290 145 A CA -0.438 51.824 52.037 0.374 0.000 0.893 145 A CB 0.576 19.800 19.000 0.374 0.000 1.165 145 A HN 0.459 nan 8.150 nan 0.000 0.530 146 V N 4.519 124.600 119.914 0.279 0.000 2.357 146 V HA 0.439 4.554 4.120 -0.008 0.000 0.284 146 V C -0.459 175.699 176.094 0.107 0.000 1.018 146 V CA -0.449 61.946 62.300 0.159 0.000 0.841 146 V CB 0.927 32.830 31.823 0.134 0.000 0.991 146 V HN 0.914 nan 8.190 nan 0.000 0.437 147 Q N 2.672 122.526 119.800 0.090 0.000 2.389 147 Q HA 0.824 5.159 4.340 -0.008 0.000 0.277 147 Q C -0.007 175.997 176.000 0.006 0.000 1.082 147 Q CA -0.322 55.529 55.803 0.081 0.000 0.810 147 Q CB 2.876 31.739 28.738 0.209 0.000 1.374 147 Q HN 1.084 nan 8.270 nan 0.000 0.422 148 G N 1.690 110.472 108.800 -0.031 0.000 2.334 148 G HA2 -0.008 3.947 3.960 -0.008 0.000 0.566 148 G HA3 -0.008 3.947 3.960 -0.008 0.000 0.566 148 G C -2.547 172.300 174.900 -0.087 0.000 1.413 148 G CA -0.662 44.396 45.100 -0.069 0.000 0.993 148 G HN 0.330 nan 8.290 nan 0.000 0.642 149 P HA -0.033 nan 4.420 nan 0.000 0.223 149 P C 0.795 178.039 177.300 -0.094 0.000 1.151 149 P CA 0.975 64.024 63.100 -0.086 0.000 0.787 149 P CB 0.160 31.812 31.700 -0.080 0.000 0.788 150 N N -0.635 118.003 118.700 -0.103 0.000 2.235 150 N HA 0.155 4.890 4.740 -0.008 0.000 0.209 150 N C 1.497 176.932 175.510 -0.125 0.000 1.122 150 N CA 0.204 53.190 53.050 -0.107 0.000 0.845 150 N CB -0.104 38.323 38.487 -0.100 0.000 1.004 150 N HN 0.066 nan 8.380 nan 0.000 0.499 151 A N 1.157 123.895 122.820 -0.136 0.000 1.877 151 A HA -0.166 4.149 4.320 -0.008 0.000 0.216 151 A C 2.133 179.608 177.584 -0.181 0.000 1.186 151 A CA 1.194 53.144 52.037 -0.145 0.000 0.620 151 A CB -0.309 18.617 19.000 -0.123 0.000 0.822 151 A HN 0.246 nan 8.150 nan 0.000 0.443 152 Q N -0.688 118.943 119.800 -0.282 0.000 2.046 152 Q HA -0.078 4.257 4.340 -0.008 0.000 0.200 152 Q C 2.476 178.412 176.000 -0.107 0.000 0.975 152 Q CA 1.277 56.848 55.803 -0.386 0.000 0.836 152 Q CB -0.389 28.023 28.738 -0.544 0.000 0.896 152 Q HN 0.669 nan 8.270 nan 0.000 0.428 153 A N 1.650 124.405 122.820 -0.108 0.000 1.883 153 A HA -0.242 4.073 4.320 -0.008 0.000 0.217 153 A C 1.967 179.479 177.584 -0.121 0.000 1.186 153 A CA 1.675 53.661 52.037 -0.085 0.000 0.624 153 A CB -0.358 18.598 19.000 -0.074 0.000 0.822 153 A HN 0.182 nan 8.150 nan 0.000 0.444 154 K N -0.429 119.890 120.400 -0.135 0.000 2.009 154 K HA -0.093 4.222 4.320 -0.008 0.000 0.210 154 K C 2.377 178.851 176.600 -0.211 0.000 1.049 154 K CA 1.270 57.461 56.287 -0.161 0.000 0.929 154 K CB -0.394 32.008 32.500 -0.162 0.000 0.714 154 K HN 0.436 nan 8.250 nan 0.000 0.440 155 A N 1.481 124.182 122.820 -0.198 0.000 1.883 155 A HA -0.190 4.125 4.320 -0.008 0.000 0.217 155 A C 2.370 179.557 177.584 -0.662 0.000 1.186 155 A CA 2.075 53.953 52.037 -0.266 0.000 0.624 155 A CB -0.911 18.107 19.000 0.030 0.000 0.822 155 A HN 0.380 nan 8.150 nan 0.000 0.444 156 A N -0.247 122.194 122.820 -0.631 0.000 2.024 156 A HA -0.123 4.192 4.320 -0.008 0.000 0.220 156 A C 2.293 179.604 177.584 -0.455 0.000 1.164 156 A CA 2.402 53.941 52.037 -0.830 0.000 0.643 156 A CB -1.469 17.412 19.000 -0.199 0.000 0.806 156 A HN 0.914 nan 8.150 nan 0.000 0.451 157 T N -2.171 112.214 114.554 -0.282 0.000 3.051 157 T HA 0.055 4.400 4.350 -0.008 0.000 0.269 157 T C 1.314 175.950 174.700 -0.107 0.000 1.127 157 T CA 1.342 63.355 62.100 -0.146 0.000 1.107 157 T CB -0.407 68.389 68.868 -0.120 0.000 0.898 157 T HN 0.380 nan 8.240 nan 0.000 0.517 158 L N -1.164 119.959 121.223 -0.167 0.000 2.616 158 L HA 0.424 4.759 4.340 -0.008 0.000 0.229 158 L C 0.295 177.324 176.870 0.265 0.000 1.110 158 L CA -0.545 54.307 54.840 0.019 0.000 0.884 158 L CB -0.108 41.935 42.059 -0.027 0.000 1.115 158 L HN 0.131 nan 8.230 nan 0.000 0.481 159 F N 1.598 121.617 119.950 0.115 0.000 2.399 159 F HA 0.158 4.680 4.527 -0.008 0.000 0.313 159 F C 1.037 176.861 175.800 0.040 0.000 1.202 159 F CA -1.649 56.393 58.000 0.071 0.000 1.192 159 F CB -0.038 38.980 39.000 0.030 0.000 1.256 159 F HN 0.101 nan 8.300 nan 0.000 0.558 160 N N -0.208 118.622 118.700 0.217 0.000 2.448 160 N HA 0.104 4.839 4.740 -0.008 0.000 0.274 160 N C 0.285 175.855 175.510 0.100 0.000 1.239 160 N CA -0.414 52.706 53.050 0.117 0.000 0.982 160 N CB 0.061 38.584 38.487 0.059 0.000 1.199 160 N HN 0.317 nan 8.380 nan 0.000 0.576 161 D N -0.327 120.109 120.400 0.060 0.000 2.116 161 D HA -0.134 4.501 4.640 -0.008 0.000 0.193 161 D C 1.759 178.071 176.300 0.019 0.000 0.998 161 D CA 2.214 56.240 54.000 0.043 0.000 0.836 161 D CB -0.705 40.111 40.800 0.027 0.000 0.951 161 D HN 0.696 nan 8.370 nan 0.000 0.449 162 A N 0.535 123.352 122.820 -0.005 0.000 1.908 162 A HA -0.265 4.050 4.320 -0.008 0.000 0.218 162 A C 2.141 179.676 177.584 -0.081 0.000 1.181 162 A CA 1.762 53.776 52.037 -0.039 0.000 0.627 162 A CB -0.667 18.305 19.000 -0.047 0.000 0.818 162 A HN 0.258 nan 8.150 nan 0.000 0.445 163 Q N -0.879 118.853 119.800 -0.112 0.000 2.050 163 Q HA -0.145 4.190 4.340 -0.008 0.000 0.202 163 Q C 2.398 178.279 176.000 -0.199 0.000 0.980 163 Q CA 1.572 57.207 55.803 -0.281 0.000 0.840 163 Q CB -0.166 28.302 28.738 -0.449 0.000 0.898 163 Q HN 0.621 nan 8.270 nan 0.000 0.424 164 R N 0.379 120.911 120.500 0.054 0.000 2.081 164 R HA -0.200 4.135 4.340 -0.008 0.000 0.235 164 R C 2.349 178.682 176.300 0.055 0.000 1.131 164 R CA 1.591 57.795 56.100 0.174 0.000 0.960 164 R CB -0.204 30.209 30.300 0.189 0.000 0.856 164 R HN 0.339 nan 8.270 nan 0.000 0.436 165 Q N 0.428 120.233 119.800 0.009 0.000 2.084 165 Q HA -0.150 4.185 4.340 -0.008 0.000 0.202 165 Q C 2.018 177.996 176.000 -0.038 0.000 0.978 165 Q CA 1.643 57.440 55.803 -0.009 0.000 0.844 165 Q CB -0.082 28.646 28.738 -0.016 0.000 0.898 165 Q HN 0.368 nan 8.270 nan 0.000 0.426 166 A N 0.406 123.178 122.820 -0.080 0.000 1.908 166 A HA -0.146 4.169 4.320 -0.008 0.000 0.218 166 A C 2.022 179.541 177.584 -0.109 0.000 1.181 166 A CA 1.816 53.784 52.037 -0.114 0.000 0.627 166 A CB -0.706 18.185 19.000 -0.181 0.000 0.818 166 A HN 0.518 nan 8.150 nan 0.000 0.445 167 V N -2.092 117.764 119.914 -0.096 0.000 3.647 167 V HA 0.218 4.333 4.120 -0.008 0.000 0.279 167 V C 0.547 176.663 176.094 0.037 0.000 1.314 167 V CA 0.419 62.692 62.300 -0.046 0.000 1.125 167 V CB -0.795 30.985 31.823 -0.072 0.000 0.907 167 V HN 0.485 nan 8.190 nan 0.000 0.434 168 E N 1.307 121.524 120.200 0.028 0.000 2.558 168 E HA 0.323 4.668 4.350 -0.008 0.000 0.255 168 E C 1.450 178.062 176.600 0.020 0.000 0.968 168 E CA 1.063 57.489 56.400 0.042 0.000 0.939 168 E CB -0.012 29.703 29.700 0.024 0.000 0.921 168 E HN 0.797 nan 8.360 nan 0.000 0.477 169 G N 4.158 112.980 108.800 0.037 0.000 2.189 169 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.267 169 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.267 169 G C 0.401 175.302 174.900 0.002 0.000 0.975 169 G CA 0.469 45.578 45.100 0.015 0.000 0.644 169 G HN 0.622 nan 8.290 nan 0.000 0.537 170 M N 1.073 120.682 119.600 0.015 0.000 2.290 170 M HA 0.372 4.847 4.480 -0.008 0.000 0.356 170 M C 0.780 177.111 176.300 0.052 0.000 1.448 170 M CA 0.658 55.945 55.300 -0.022 0.000 0.993 170 M CB 0.246 32.867 32.600 0.035 0.000 1.934 170 M HN 0.235 nan 8.290 nan 0.000 0.461 171 K N 5.455 125.862 120.400 0.012 0.000 2.107 171 K HA 0.443 4.758 4.320 -0.008 0.000 0.251 171 K C -2.444 174.405 176.600 0.414 0.000 1.012 171 K CA -1.495 54.909 56.287 0.195 0.000 0.920 171 K CB 0.191 32.808 32.500 0.195 0.000 1.033 171 K HN 0.412 nan 8.250 nan 0.000 0.478 172 P HA -0.034 nan 4.420 nan 0.000 0.268 172 P C -0.832 176.789 177.300 0.535 0.000 1.208 172 P CA 0.250 63.590 63.100 0.400 0.000 0.777 172 P CB 0.164 32.056 31.700 0.320 0.000 0.875 173 F N -1.506 118.545 119.950 0.167 0.000 3.056 173 F HA -0.186 4.336 4.527 -0.008 0.000 0.301 173 F C -0.334 175.377 175.800 -0.150 0.000 0.907 173 F CA 0.872 58.880 58.000 0.015 0.000 1.113 173 F CB -2.230 36.725 39.000 -0.075 0.000 1.123 173 F HN 0.129 nan 8.300 nan 0.000 0.661 174 F N -0.521 119.545 119.950 0.192 0.000 2.603 174 F HA 0.800 5.322 4.527 -0.008 0.000 0.317 174 F C 0.576 176.483 175.800 0.177 0.000 1.066 174 F CA -0.719 57.397 58.000 0.194 0.000 0.941 174 F CB 2.245 41.328 39.000 0.138 0.000 1.291 174 F HN -0.028 nan 8.300 nan 0.000 0.472 175 G N 0.705 109.729 108.800 0.372 0.000 2.731 175 G HA2 0.577 4.532 3.960 -0.008 0.000 0.298 175 G HA3 0.577 4.532 3.960 -0.008 0.000 0.298 175 G C -2.413 172.428 174.900 -0.099 0.000 1.424 175 G CA -0.842 44.189 45.100 -0.114 0.000 1.029 175 G HN 0.702 nan 8.290 nan 0.000 0.518 176 V N 1.423 121.048 119.914 -0.481 0.000 2.841 176 V HA 0.740 4.855 4.120 -0.008 0.000 0.310 176 V C -1.138 174.771 176.094 -0.308 0.000 1.090 176 V CA -0.897 61.282 62.300 -0.202 0.000 0.930 176 V CB 2.191 33.937 31.823 -0.129 0.000 1.014 176 V HN 0.829 nan 8.190 nan 0.000 0.425 177 Q N 4.183 123.928 119.800 -0.092 0.000 2.314 177 Q HA 0.743 5.078 4.340 -0.008 0.000 0.257 177 Q C -0.473 175.441 176.000 -0.143 0.000 0.975 177 Q CA 0.443 56.209 55.803 -0.062 0.000 0.933 177 Q CB 1.395 30.096 28.738 -0.061 0.000 1.195 177 Q HN 1.129 nan 8.270 nan 0.000 0.426 178 A N 4.101 126.802 122.820 -0.198 0.000 2.409 178 A HA 0.730 5.045 4.320 -0.008 0.000 0.300 178 A C 0.490 177.962 177.584 -0.186 0.000 1.273 178 A CA 0.072 51.985 52.037 -0.207 0.000 0.774 178 A CB 0.116 18.935 19.000 -0.301 0.000 1.144 178 A HN 1.146 nan 8.150 nan 0.000 0.472 179 G N 2.546 111.269 108.800 -0.129 0.000 2.550 179 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.277 179 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.277 179 G C 0.629 175.467 174.900 -0.103 0.000 1.190 179 G CA 0.834 45.871 45.100 -0.106 0.000 0.971 179 G HN 1.370 nan 8.290 nan 0.000 0.559 180 D N 0.870 121.208 120.400 -0.104 0.000 2.339 180 D HA 0.140 4.776 4.640 -0.008 0.000 0.217 180 D C 1.011 177.238 176.300 -0.121 0.000 1.050 180 D CA 0.159 54.104 54.000 -0.093 0.000 0.856 180 D CB -0.147 40.610 40.800 -0.071 0.000 0.922 180 D HN 0.508 nan 8.370 nan 0.000 0.518 181 L N 0.995 122.114 121.223 -0.174 0.000 2.282 181 L HA 0.361 4.696 4.340 -0.008 0.000 0.288 181 L C -0.656 176.121 176.870 -0.156 0.000 1.033 181 L CA -1.124 53.584 54.840 -0.220 0.000 0.807 181 L CB 1.350 43.189 42.059 -0.367 0.000 1.209 181 L HN -0.107 nan 8.230 nan 0.000 0.423 182 F N 5.437 125.252 119.950 -0.225 0.000 2.385 182 F HA 0.552 5.075 4.527 -0.007 0.000 0.360 182 F C -0.339 175.337 175.800 -0.206 0.000 1.122 182 F CA -0.518 57.350 58.000 -0.220 0.000 1.090 182 F CB 0.618 39.498 39.000 -0.200 0.000 1.150 182 F HN 0.204 nan 8.300 nan 0.000 0.472 183 I N 6.319 126.396 120.570 -0.822 0.000 2.378 183 I HA 0.666 4.831 4.170 -0.008 0.000 0.291 183 I C -0.524 175.195 176.117 -0.663 0.000 0.992 183 I CA -0.830 60.096 61.300 -0.623 0.000 1.154 183 I CB 1.536 39.132 38.000 -0.674 0.000 1.315 183 I HN 0.735 nan 8.210 nan 0.000 0.448 184 A N 3.123 125.754 122.820 -0.315 0.000 2.422 184 A HA 0.648 4.963 4.320 -0.008 0.000 0.302 184 A C -0.011 177.692 177.584 0.197 0.000 1.041 184 A CA -0.599 51.375 52.037 -0.105 0.000 0.708 184 A CB 1.270 20.253 19.000 -0.029 0.000 1.257 184 A HN 0.723 nan 8.150 nan 0.000 0.414 185 T N 0.390 115.085 114.554 0.236 0.000 3.783 185 T HA 0.479 4.825 4.350 -0.008 0.000 0.262 185 T C 0.324 175.079 174.700 0.092 0.000 1.381 185 T CA 0.236 62.486 62.100 0.250 0.000 1.155 185 T CB -1.258 67.784 68.868 0.291 0.000 1.256 185 T HN 1.031 nan 8.240 nan 0.000 0.807 186 T N -1.712 112.867 114.554 0.041 0.000 2.887 186 T HA 0.911 5.256 4.350 -0.008 0.000 0.292 186 T C -0.107 174.617 174.700 0.040 0.000 1.087 186 T CA -0.675 61.341 62.100 -0.140 0.000 1.009 186 T CB 2.178 70.868 68.868 -0.296 0.000 1.203 186 T HN 0.818 nan 8.240 nan 0.000 0.518 187 G N -0.887 107.950 108.800 0.062 0.000 2.328 187 G HA2 0.424 4.379 3.960 -0.008 0.000 0.295 187 G HA3 0.424 4.379 3.960 -0.008 0.000 0.295 187 G C -1.973 173.046 174.900 0.199 0.000 1.413 187 G CA -0.654 44.525 45.100 0.131 0.000 0.817 187 G HN 0.781 nan 8.290 nan 0.000 0.546 188 Y N 0.681 120.974 120.300 -0.013 0.000 2.696 188 Y HA 0.403 4.948 4.550 -0.008 0.000 0.255 188 Y C 1.643 177.508 175.900 -0.058 0.000 1.103 188 Y CA 0.420 58.496 58.100 -0.041 0.000 1.126 188 Y CB 0.603 39.017 38.460 -0.076 0.000 1.197 188 Y HN 0.815 nan 8.280 nan 0.000 0.574 189 T N -5.205 109.344 114.554 -0.008 0.000 2.986 189 T HA 0.322 4.668 4.350 -0.008 0.000 0.264 189 T C 1.544 176.221 174.700 -0.039 0.000 0.964 189 T CA 0.454 62.520 62.100 -0.056 0.000 0.895 189 T CB 0.192 69.065 68.868 0.008 0.000 1.163 189 T HN 0.507 nan 8.240 nan 0.000 0.517 190 G N 1.416 110.207 108.800 -0.014 0.000 2.148 190 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.254 190 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.254 190 G C -0.259 174.638 174.900 -0.005 0.000 0.981 190 G CA 0.277 45.372 45.100 -0.009 0.000 0.670 190 G HN 0.631 nan 8.290 nan 0.000 0.528 191 E N -0.276 119.927 120.200 0.004 0.000 2.263 191 E HA 0.731 5.076 4.350 -0.008 0.000 0.264 191 E C 0.698 177.302 176.600 0.007 0.000 0.923 191 E CA -0.033 56.363 56.400 -0.007 0.000 0.802 191 E CB 1.600 31.289 29.700 -0.018 0.000 1.228 191 E HN 0.704 nan 8.360 nan 0.000 0.417 192 A N 0.489 123.300 122.820 -0.014 0.000 2.429 192 A HA 0.584 4.899 4.320 -0.008 0.000 0.242 192 A C 0.607 178.150 177.584 -0.068 0.000 1.088 192 A CA 0.962 52.980 52.037 -0.031 0.000 0.784 192 A CB 0.094 19.059 19.000 -0.058 0.000 1.038 192 A HN 0.644 nan 8.150 nan 0.000 0.501 193 G N -1.238 107.482 108.800 -0.132 0.000 2.343 193 G HA2 0.454 4.409 3.960 -0.008 0.000 0.289 193 G HA3 0.454 4.409 3.960 -0.008 0.000 0.289 193 G C -1.845 172.930 174.900 -0.207 0.000 1.295 193 G CA -0.726 44.260 45.100 -0.191 0.000 0.869 193 G HN 0.750 nan 8.290 nan 0.000 0.522 194 Y N 0.384 120.756 120.300 0.120 0.000 2.499 194 Y HA 0.646 5.191 4.550 -0.008 0.000 0.347 194 Y C 0.231 176.221 175.900 0.151 0.000 0.987 194 Y CA -1.174 57.006 58.100 0.133 0.000 1.044 194 Y CB 2.216 40.785 38.460 0.182 0.000 1.245 194 Y HN 0.506 nan 8.280 nan 0.000 0.461 195 E N 2.886 123.277 120.200 0.319 0.000 2.166 195 E HA 0.585 4.930 4.350 -0.008 0.000 0.275 195 E C -1.189 175.545 176.600 0.223 0.000 0.941 195 E CA -0.521 56.037 56.400 0.264 0.000 0.784 195 E CB 1.966 31.798 29.700 0.220 0.000 1.115 195 E HN 0.445 nan 8.360 nan 0.000 0.399 196 I N 2.313 123.030 120.570 0.245 0.000 2.410 196 I HA 0.403 4.568 4.170 -0.008 0.000 0.286 196 I C -0.469 175.735 176.117 0.146 0.000 1.009 196 I CA -0.621 60.777 61.300 0.163 0.000 1.111 196 I CB 1.777 39.920 38.000 0.238 0.000 1.262 196 I HN 0.461 nan 8.210 nan 0.000 0.443 197 A N 8.133 131.032 122.820 0.132 0.000 2.317 197 A HA 0.982 5.297 4.320 -0.008 0.000 0.327 197 A C -0.638 176.960 177.584 0.024 0.000 1.178 197 A CA -0.457 51.646 52.037 0.109 0.000 0.817 197 A CB 1.190 20.266 19.000 0.126 0.000 1.189 197 A HN 0.783 nan 8.150 nan 0.000 0.489 198 L N -0.914 120.309 121.223 0.001 0.000 2.720 198 L HA 0.740 5.075 4.340 -0.008 0.000 0.261 198 L C -3.150 173.717 176.870 -0.006 0.000 1.046 198 L CA -2.621 52.190 54.840 -0.049 0.000 0.886 198 L CB 1.643 43.614 42.059 -0.148 0.000 1.493 198 L HN 0.273 nan 8.230 nan 0.000 0.407 199 P HA 0.131 nan 4.420 nan 0.000 0.265 199 P C -0.046 177.276 177.300 0.036 0.000 1.193 199 P CA 0.074 63.181 63.100 0.012 0.000 0.765 199 P CB 0.467 32.169 31.700 0.004 0.000 0.823 200 N N 3.078 121.806 118.700 0.048 0.000 2.089 200 N HA -0.246 4.489 4.740 -0.008 0.000 0.198 200 N C 1.410 176.956 175.510 0.059 0.000 1.017 200 N CA 1.688 54.775 53.050 0.062 0.000 0.880 200 N CB -0.486 38.040 38.487 0.065 0.000 1.042 200 N HN 0.608 nan 8.380 nan 0.000 0.446 201 E N 0.714 120.943 120.200 0.048 0.000 2.347 201 E HA -0.112 4.233 4.350 -0.008 0.000 0.196 201 E C 0.897 177.531 176.600 0.057 0.000 1.008 201 E CA 0.998 57.426 56.400 0.047 0.000 0.852 201 E CB -0.171 29.550 29.700 0.036 0.000 0.783 201 E HN 0.378 nan 8.360 nan 0.000 0.505 202 K N 0.238 120.674 120.400 0.060 0.000 2.367 202 K HA 0.275 4.590 4.320 -0.008 0.000 0.194 202 K C 1.967 178.649 176.600 0.136 0.000 1.027 202 K CA 0.463 56.799 56.287 0.081 0.000 1.075 202 K CB 0.439 32.967 32.500 0.046 0.000 0.845 202 K HN 0.123 nan 8.250 nan 0.000 0.529 203 A N 1.588 124.485 122.820 0.129 0.000 1.902 203 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 203 A C 2.349 180.069 177.584 0.227 0.000 1.181 203 A CA 1.911 54.062 52.037 0.190 0.000 0.623 203 A CB -0.547 18.536 19.000 0.138 0.000 0.818 203 A HN 0.298 nan 8.150 nan 0.000 0.443 204 A N -0.259 122.645 122.820 0.139 0.000 1.930 204 A HA -0.146 4.169 4.320 -0.008 0.000 0.217 204 A C 1.783 179.488 177.584 0.201 0.000 1.175 204 A CA 1.824 53.933 52.037 0.120 0.000 0.627 204 A CB -0.487 18.544 19.000 0.052 0.000 0.815 204 A HN 0.441 nan 8.150 nan 0.000 0.443 205 D N -1.204 119.311 120.400 0.191 0.000 2.117 205 D HA -0.096 4.539 4.640 -0.008 0.000 0.198 205 D C 1.585 178.027 176.300 0.236 0.000 0.982 205 D CA 0.974 55.085 54.000 0.184 0.000 0.828 205 D CB -0.375 40.520 40.800 0.159 0.000 0.967 205 D HN 0.405 nan 8.370 nan 0.000 0.464 206 F N 0.632 120.662 119.950 0.133 0.000 2.102 206 F HA -0.148 4.375 4.527 -0.008 0.000 0.298 206 F C 2.263 178.167 175.800 0.173 0.000 1.105 206 F CA 1.252 59.335 58.000 0.140 0.000 1.239 206 F CB -0.355 38.736 39.000 0.151 0.000 0.991 206 F HN 0.096 nan 8.300 nan 0.000 0.474 207 W N 1.677 123.012 121.300 0.059 0.000 2.321 207 W HA -0.266 4.390 4.660 -0.008 0.000 0.306 207 W C 2.339 178.792 176.519 -0.110 0.000 1.217 207 W CA 2.170 59.482 57.345 -0.054 0.000 1.257 207 W CB -0.584 28.869 29.460 -0.011 0.000 1.145 207 W HN 0.055 nan 8.180 nan 0.000 0.509 208 R N 0.111 120.717 120.500 0.176 0.000 2.083 208 R HA -0.165 4.170 4.340 -0.008 0.000 0.237 208 R C 2.561 178.800 176.300 -0.102 0.000 1.137 208 R CA 1.967 58.094 56.100 0.045 0.000 0.951 208 R CB -0.959 29.391 30.300 0.083 0.000 0.851 208 R HN 0.148 nan 8.270 nan 0.000 0.434 209 A N 1.168 123.915 122.820 -0.121 0.000 1.908 209 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 209 A C 2.186 179.587 177.584 -0.306 0.000 1.181 209 A CA 1.259 53.182 52.037 -0.190 0.000 0.627 209 A CB -0.591 18.300 19.000 -0.182 0.000 0.818 209 A HN 0.197 nan 8.150 nan 0.000 0.445 210 L N -0.620 120.333 121.223 -0.450 0.000 2.046 210 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 210 L C 2.568 179.169 176.870 -0.448 0.000 1.077 210 L CA 1.223 55.766 54.840 -0.496 0.000 0.747 210 L CB -0.576 41.111 42.059 -0.620 0.000 0.896 210 L HN 0.263 nan 8.230 nan 0.000 0.432 211 V N -0.355 119.268 119.914 -0.485 0.000 2.295 211 V HA -0.276 3.840 4.120 -0.008 0.000 0.246 211 V C 2.590 178.533 176.094 -0.252 0.000 1.049 211 V CA 1.936 63.997 62.300 -0.398 0.000 1.024 211 V CB -0.532 31.080 31.823 -0.351 0.000 0.648 211 V HN 0.496 nan 8.190 nan 0.000 0.447 212 E N 0.714 120.792 120.200 -0.203 0.000 2.106 212 E HA -0.159 4.186 4.350 -0.008 0.000 0.192 212 E C 2.045 178.556 176.600 -0.149 0.000 0.984 212 E CA 1.378 57.692 56.400 -0.144 0.000 0.806 212 E CB -0.161 29.473 29.700 -0.109 0.000 0.750 212 E HN 0.531 nan 8.360 nan 0.000 0.458 213 A N 0.050 122.759 122.820 -0.184 0.000 2.264 213 A HA 0.154 4.469 4.320 -0.008 0.000 0.207 213 A C 1.480 178.960 177.584 -0.173 0.000 1.196 213 A CA 1.171 53.103 52.037 -0.174 0.000 0.778 213 A CB -0.721 18.159 19.000 -0.201 0.000 0.779 213 A HN 0.390 nan 8.150 nan 0.000 0.483 214 G N -1.728 106.963 108.800 -0.182 0.000 2.137 214 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.237 214 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.237 214 G C 0.002 174.783 174.900 -0.198 0.000 1.002 214 G CA 0.048 45.047 45.100 -0.168 0.000 0.702 214 G HN 0.821 nan 8.290 nan 0.000 0.515 215 V N 1.103 120.860 119.914 -0.261 0.000 2.385 215 V HA 0.340 4.455 4.120 -0.008 0.000 0.269 215 V C 0.951 176.830 176.094 -0.359 0.000 1.043 215 V CA -0.487 61.632 62.300 -0.301 0.000 0.906 215 V CB 1.465 33.081 31.823 -0.345 0.000 0.995 215 V HN 0.379 nan 8.190 nan 0.000 0.467 216 K N 6.594 126.812 120.400 -0.304 0.000 2.322 216 K HA 0.287 4.602 4.320 -0.008 0.000 0.283 216 K C -2.514 173.823 176.600 -0.439 0.000 1.042 216 K CA -1.657 54.438 56.287 -0.320 0.000 0.958 216 K CB 0.984 33.356 32.500 -0.213 0.000 0.984 216 K HN 0.356 nan 8.250 nan 0.000 0.473 217 P HA 0.050 nan 4.420 nan 0.000 0.271 217 P C -1.082 175.900 177.300 -0.530 0.000 1.220 217 P CA -0.330 62.371 63.100 -0.664 0.000 0.768 217 P CB 0.630 31.708 31.700 -1.036 0.000 0.848 218 C N 3.463 122.583 119.300 -0.300 0.000 2.547 218 C HA 0.756 5.211 4.460 -0.008 0.000 0.313 218 C C 0.941 176.023 174.990 0.153 0.000 1.191 218 C CA -0.209 58.704 59.018 -0.174 0.000 1.474 218 C CB 1.534 28.811 27.740 -0.773 0.000 2.081 218 C HN 0.680 nan 8.230 nan 0.000 0.476 219 G N 1.157 110.163 108.800 0.344 0.000 2.671 219 G HA2 0.524 4.479 3.960 -0.008 0.000 0.275 219 G HA3 0.524 4.479 3.960 -0.008 0.000 0.275 219 G C 0.787 175.854 174.900 0.280 0.000 1.368 219 G CA -0.612 44.640 45.100 0.254 0.000 1.044 219 G HN 0.734 nan 8.290 nan 0.000 0.543 220 L N 0.263 121.510 121.223 0.040 0.000 2.079 220 L HA -0.059 4.276 4.340 -0.008 0.000 0.210 220 L C 3.061 179.953 176.870 0.036 0.000 1.081 220 L CA 1.383 56.183 54.840 -0.066 0.000 0.752 220 L CB -0.695 41.147 42.059 -0.361 0.000 0.896 220 L HN 0.657 nan 8.230 nan 0.000 0.433 221 G N -0.163 108.688 108.800 0.084 0.000 2.433 221 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.216 221 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.216 221 G C 1.795 176.786 174.900 0.151 0.000 1.186 221 G CA 0.845 46.011 45.100 0.110 0.000 0.779 221 G HN 0.461 nan 8.290 nan 0.000 0.543 222 A N 0.669 123.626 122.820 0.228 0.000 1.902 222 A HA -0.018 4.297 4.320 -0.008 0.000 0.217 222 A C 2.316 180.071 177.584 0.285 0.000 1.181 222 A CA 1.906 54.120 52.037 0.295 0.000 0.623 222 A CB -0.495 18.715 19.000 0.351 0.000 0.818 222 A HN 0.389 nan 8.150 nan 0.000 0.443 223 R N -0.232 120.447 120.500 0.297 0.000 2.096 223 R HA -0.243 4.092 4.340 -0.008 0.000 0.240 223 R C 1.876 178.181 176.300 0.009 0.000 1.139 223 R CA 2.251 58.352 56.100 0.001 0.000 0.952 223 R CB -0.469 29.750 30.300 -0.136 0.000 0.854 223 R HN 0.521 nan 8.270 nan 0.000 0.436 224 D N -0.902 119.536 120.400 0.062 0.000 2.117 224 D HA -0.103 4.532 4.640 -0.008 0.000 0.198 224 D C 1.504 177.817 176.300 0.021 0.000 0.982 224 D CA 1.875 55.905 54.000 0.050 0.000 0.828 224 D CB -0.053 40.795 40.800 0.079 0.000 0.967 224 D HN 0.214 nan 8.370 nan 0.000 0.464 225 T N 0.215 114.807 114.554 0.064 0.000 2.635 225 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 225 T C 2.045 176.787 174.700 0.069 0.000 1.040 225 T CA 1.303 63.441 62.100 0.063 0.000 1.156 225 T CB -0.416 68.512 68.868 0.101 0.000 0.863 225 T HN 0.141 nan 8.240 nan 0.000 0.430 226 L N 1.031 122.314 121.223 0.101 0.000 2.046 226 L HA -0.125 4.210 4.340 -0.008 0.000 0.208 226 L C 2.714 179.527 176.870 -0.094 0.000 1.077 226 L CA 1.488 56.346 54.840 0.030 0.000 0.747 226 L CB -0.540 41.522 42.059 0.004 0.000 0.896 226 L HN 0.282 nan 8.230 nan 0.000 0.432 227 R N -0.003 120.353 120.500 -0.240 0.000 2.115 227 R HA -0.131 4.204 4.340 -0.008 0.000 0.226 227 R C 2.022 178.195 176.300 -0.212 0.000 1.100 227 R CA 1.097 56.929 56.100 -0.447 0.000 0.980 227 R CB -1.103 28.526 30.300 -1.119 0.000 0.875 227 R HN 0.163 nan 8.270 nan 0.000 0.445 228 L N 1.517 122.675 121.223 -0.110 0.000 2.005 228 L HA -0.032 4.303 4.340 -0.008 0.000 0.207 228 L C 1.777 178.682 176.870 0.058 0.000 1.072 228 L CA 1.808 56.637 54.840 -0.018 0.000 0.744 228 L CB -0.887 41.145 42.059 -0.046 0.000 0.895 228 L HN 0.327 nan 8.230 nan 0.000 0.433 229 E N -0.029 120.168 120.200 -0.005 0.000 2.108 229 E HA -0.296 4.049 4.350 -0.008 0.000 0.203 229 E C 1.910 178.635 176.600 0.208 0.000 1.022 229 E CA 1.567 58.027 56.400 0.100 0.000 0.823 229 E CB -0.431 29.301 29.700 0.053 0.000 0.744 229 E HN 0.646 nan 8.360 nan 0.000 0.456 230 A N 0.159 123.020 122.820 0.069 0.000 2.239 230 A HA 0.179 4.494 4.320 -0.008 0.000 0.209 230 A C 1.695 179.291 177.584 0.020 0.000 1.171 230 A CA 0.887 52.937 52.037 0.022 0.000 0.768 230 A CB -0.461 18.510 19.000 -0.049 0.000 0.790 230 A HN 0.380 nan 8.150 nan 0.000 0.478 231 G N -1.267 107.589 108.800 0.093 0.000 2.176 231 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.252 231 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.252 231 G C 0.033 174.955 174.900 0.037 0.000 1.024 231 G CA 0.523 45.666 45.100 0.071 0.000 0.755 231 G HN 0.463 nan 8.290 nan 0.000 0.507 232 M N 0.537 120.132 119.600 -0.008 0.000 2.264 232 M HA 0.343 4.818 4.480 -0.008 0.000 0.352 232 M C 0.232 176.584 176.300 0.085 0.000 1.173 232 M CA -0.889 54.415 55.300 0.006 0.000 1.075 232 M CB 0.832 33.367 32.600 -0.108 0.000 1.621 232 M HN 0.046 nan 8.290 nan 0.000 0.457 233 N N 2.218 121.035 118.700 0.195 0.000 2.479 233 N HA 0.278 5.013 4.740 -0.008 0.000 0.257 233 N C -1.129 174.565 175.510 0.307 0.000 1.232 233 N CA -0.313 52.873 53.050 0.226 0.000 0.920 233 N CB 0.737 39.372 38.487 0.246 0.000 1.105 233 N HN 0.443 nan 8.380 nan 0.000 0.444 234 L N 3.009 124.381 121.223 0.247 0.000 2.280 234 L HA 0.315 4.650 4.340 -0.008 0.000 0.287 234 L C -0.823 176.161 176.870 0.190 0.000 1.023 234 L CA -0.819 54.194 54.840 0.288 0.000 0.819 234 L CB 0.316 42.536 42.059 0.267 0.000 1.212 234 L HN 0.401 nan 8.230 nan 0.000 0.420 235 Y N 5.584 125.962 120.300 0.130 0.000 2.811 235 Y HA 0.346 4.891 4.550 -0.008 0.000 0.334 235 Y C 1.427 177.358 175.900 0.051 0.000 1.247 235 Y CA 1.667 59.802 58.100 0.059 0.000 1.526 235 Y CB 0.720 39.182 38.460 0.002 0.000 1.284 235 Y HN 0.928 nan 8.280 nan 0.000 0.586 236 G N 3.394 111.754 108.800 -0.734 0.000 2.279 236 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.223 236 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.223 236 G C 0.854 175.652 174.900 -0.169 0.000 1.015 236 G CA 0.575 45.473 45.100 -0.337 0.000 0.621 236 G HN 0.590 nan 8.290 nan 0.000 0.506 237 Q N -0.640 119.100 119.800 -0.100 0.000 2.622 237 Q HA 0.216 4.551 4.340 -0.008 0.000 0.208 237 Q C 2.020 178.001 176.000 -0.031 0.000 0.911 237 Q CA 0.737 56.528 55.803 -0.020 0.000 0.893 237 Q CB 0.001 28.771 28.738 0.053 0.000 1.124 237 Q HN 0.327 nan 8.270 nan 0.000 0.634 238 E N 0.730 120.925 120.200 -0.008 0.000 2.333 238 E HA -0.058 4.287 4.350 -0.008 0.000 0.198 238 E C 0.713 177.285 176.600 -0.048 0.000 1.007 238 E CA 0.874 57.275 56.400 0.003 0.000 0.845 238 E CB 0.184 29.921 29.700 0.061 0.000 0.766 238 E HN 0.262 nan 8.360 nan 0.000 0.507 239 M N -0.945 118.559 119.600 -0.159 0.000 2.755 239 M HA 0.443 4.918 4.480 -0.008 0.000 0.276 239 M C -1.954 174.044 176.300 -0.502 0.000 1.129 239 M CA -0.780 54.394 55.300 -0.210 0.000 0.832 239 M CB 1.763 34.299 32.600 -0.106 0.000 1.700 239 M HN -0.065 nan 8.290 nan 0.000 0.518 240 D N 0.628 120.815 120.400 -0.355 0.000 3.182 240 D HA 0.294 4.930 4.640 -0.008 0.000 0.352 240 D C -0.129 176.136 176.300 -0.059 0.000 1.421 240 D CA -0.210 53.577 54.000 -0.355 0.000 0.912 240 D CB 0.216 40.814 40.800 -0.337 0.000 1.461 240 D HN 0.586 nan 8.370 nan 0.000 0.548 241 E N -0.802 119.404 120.200 0.011 0.000 2.333 241 E HA 0.000 4.345 4.350 -0.008 0.000 0.198 241 E C 1.491 178.077 176.600 -0.024 0.000 1.007 241 E CA 1.916 58.310 56.400 -0.011 0.000 0.845 241 E CB -0.313 29.379 29.700 -0.013 0.000 0.766 241 E HN 0.600 nan 8.360 nan 0.000 0.507 242 T N -2.047 112.490 114.554 -0.028 0.000 3.044 242 T HA 0.163 4.508 4.350 -0.008 0.000 0.250 242 T C 0.631 175.318 174.700 -0.021 0.000 1.081 242 T CA -0.166 61.922 62.100 -0.020 0.000 1.040 242 T CB 0.245 69.104 68.868 -0.016 0.000 0.962 242 T HN -0.129 nan 8.240 nan 0.000 0.506 243 I N 2.194 122.744 120.570 -0.034 0.000 2.404 243 I HA 0.424 4.589 4.170 -0.008 0.000 0.293 243 I C 0.385 176.490 176.117 -0.020 0.000 0.992 243 I CA -1.004 60.280 61.300 -0.026 0.000 1.149 243 I CB 1.393 39.367 38.000 -0.042 0.000 1.315 243 I HN 0.140 nan 8.210 nan 0.000 0.446 244 S N 8.046 123.745 115.700 -0.002 0.000 2.562 244 S HA 0.230 4.695 4.470 -0.008 0.000 0.281 244 S C -1.121 173.478 174.600 -0.001 0.000 1.333 244 S CA -0.929 57.274 58.200 0.004 0.000 1.052 244 S CB 0.796 64.014 63.200 0.031 0.000 0.884 244 S HN 0.472 nan 8.310 nan 0.000 0.506 245 P HA -0.096 nan 4.420 nan 0.000 0.220 245 P C 1.393 178.693 177.300 0.001 0.000 1.148 245 P CA 1.084 64.159 63.100 -0.042 0.000 0.803 245 P CB -0.092 31.538 31.700 -0.118 0.000 0.782 246 L N -0.560 120.686 121.223 0.038 0.000 2.187 246 L HA -0.095 4.240 4.340 -0.008 0.000 0.213 246 L C 2.374 179.289 176.870 0.074 0.000 1.100 246 L CA 1.472 56.363 54.840 0.085 0.000 0.765 246 L CB -1.125 41.015 42.059 0.135 0.000 0.904 246 L HN -0.061 nan 8.230 nan 0.000 0.437 247 A N -0.564 122.289 122.820 0.055 0.000 2.337 247 A HA 0.509 4.824 4.320 -0.008 0.000 0.227 247 A C 1.510 179.122 177.584 0.047 0.000 1.259 247 A CA 0.719 52.786 52.037 0.049 0.000 0.870 247 A CB -0.239 18.786 19.000 0.040 0.000 0.927 247 A HN 0.307 nan 8.150 nan 0.000 0.497 248 A N -0.496 122.355 122.820 0.053 0.000 2.592 248 A HA 0.457 4.772 4.320 -0.008 0.000 0.290 248 A C 0.486 178.132 177.584 0.104 0.000 0.998 248 A CA 0.283 52.358 52.037 0.063 0.000 0.983 248 A CB -0.355 18.670 19.000 0.041 0.000 1.240 248 A HN 0.681 nan 8.150 nan 0.000 0.535 249 N N -0.841 117.929 118.700 0.117 0.000 2.780 249 N HA -0.175 4.561 4.740 -0.008 0.000 0.248 249 N C 0.197 175.871 175.510 0.273 0.000 1.102 249 N CA 1.606 54.767 53.050 0.184 0.000 0.697 249 N CB -1.855 36.731 38.487 0.165 0.000 1.028 249 N HN 0.574 nan 8.380 nan 0.000 0.554 250 M N -1.706 117.967 119.600 0.121 0.000 2.347 250 M HA 0.303 4.778 4.480 -0.008 0.000 0.302 250 M C 1.868 178.046 176.300 -0.204 0.000 1.051 250 M CA 0.394 55.643 55.300 -0.085 0.000 0.988 250 M CB 0.513 33.030 32.600 -0.139 0.000 1.475 250 M HN 0.286 nan 8.290 nan 0.000 0.530 251 G N 1.273 110.089 108.800 0.026 0.000 2.448 251 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.219 251 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.219 251 G C 1.200 176.145 174.900 0.075 0.000 1.127 251 G CA 0.522 45.665 45.100 0.072 0.000 0.766 251 G HN 0.764 nan 8.290 nan 0.000 0.552 252 W N 1.786 123.101 121.300 0.025 0.000 2.465 252 W HA -0.053 4.602 4.660 -0.008 0.000 0.268 252 W C 1.666 178.153 176.519 -0.053 0.000 1.242 252 W CA 1.594 58.942 57.345 0.005 0.000 1.248 252 W CB -1.396 28.064 29.460 -0.000 0.000 1.118 252 W HN 0.286 nan 8.180 nan 0.000 0.587 253 T N -0.838 113.202 114.554 -0.857 0.000 3.081 253 T HA 0.107 4.452 4.350 -0.008 0.000 0.255 253 T C 0.912 175.234 174.700 -0.630 0.000 1.113 253 T CA 0.013 61.586 62.100 -0.879 0.000 1.082 253 T CB -0.490 67.699 68.868 -1.132 0.000 0.939 253 T HN -0.093 nan 8.240 nan 0.000 0.506 254 I N 2.759 122.981 120.570 -0.581 0.000 2.421 254 I HA 0.361 4.526 4.170 -0.008 0.000 0.291 254 I C 0.704 176.386 176.117 -0.725 0.000 1.089 254 I CA -0.799 60.030 61.300 -0.785 0.000 1.354 254 I CB -0.413 36.960 38.000 -1.045 0.000 1.413 254 I HN 0.260 nan 8.210 nan 0.000 0.513 255 A N 6.968 129.421 122.820 -0.613 0.000 2.807 255 A HA 0.217 4.532 4.320 -0.008 0.000 0.307 255 A C 0.727 178.217 177.584 -0.157 0.000 1.532 255 A CA -0.577 51.264 52.037 -0.326 0.000 1.215 255 A CB -0.369 18.477 19.000 -0.255 0.000 1.127 255 A HN 0.831 nan 8.150 nan 0.000 0.543 256 W N 0.956 122.270 121.300 0.024 0.000 2.388 256 W HA -0.037 4.618 4.660 -0.008 0.000 0.294 256 W C 0.902 177.468 176.519 0.078 0.000 1.212 256 W CA 0.486 57.886 57.345 0.092 0.000 1.271 256 W CB 0.278 29.775 29.460 0.062 0.000 1.126 256 W HN 0.453 nan 8.180 nan 0.000 0.535 257 E N 1.388 121.745 120.200 0.263 0.000 2.197 257 E HA 0.176 4.521 4.350 -0.008 0.000 0.281 257 E C -2.014 174.640 176.600 0.091 0.000 0.995 257 E CA -1.763 54.729 56.400 0.153 0.000 0.808 257 E CB 0.832 30.603 29.700 0.119 0.000 1.093 257 E HN -0.117 nan 8.360 nan 0.000 0.394 258 P HA 0.175 nan 4.420 nan 0.000 0.284 258 P C 0.051 177.421 177.300 0.117 0.000 1.253 258 P CA -0.220 62.932 63.100 0.087 0.000 0.800 258 P CB 1.341 33.078 31.700 0.062 0.000 0.961 259 A N 2.878 125.766 122.820 0.113 0.000 2.125 259 A HA -0.157 4.158 4.320 -0.008 0.000 0.219 259 A C 1.364 179.013 177.584 0.108 0.000 1.156 259 A CA 1.615 53.729 52.037 0.128 0.000 0.671 259 A CB -0.836 18.221 19.000 0.094 0.000 0.794 259 A HN 0.655 nan 8.150 nan 0.000 0.459 260 D N -1.112 119.341 120.400 0.088 0.000 2.340 260 D HA -0.013 4.622 4.640 -0.008 0.000 0.217 260 D C 0.735 177.088 176.300 0.088 0.000 1.081 260 D CA -0.265 53.779 54.000 0.074 0.000 0.842 260 D CB -0.450 40.383 40.800 0.055 0.000 0.934 260 D HN 0.378 nan 8.370 nan 0.000 0.511 261 R N 1.228 121.799 120.500 0.118 0.000 2.220 261 R HA 0.138 4.473 4.340 -0.008 0.000 0.340 261 R C -0.847 175.571 176.300 0.197 0.000 1.076 261 R CA -0.530 55.658 56.100 0.147 0.000 0.920 261 R CB 0.218 30.604 30.300 0.144 0.000 1.062 261 R HN -0.139 nan 8.270 nan 0.000 0.469 262 D N 4.431 124.933 120.400 0.169 0.000 2.302 262 D HA 0.183 4.818 4.640 -0.008 0.000 0.248 262 D C -0.884 175.600 176.300 0.307 0.000 1.094 262 D CA 0.010 54.094 54.000 0.139 0.000 0.897 262 D CB 0.501 41.385 40.800 0.140 0.000 1.200 262 D HN 0.366 nan 8.370 nan 0.000 0.429 263 F N 0.668 120.682 119.950 0.107 0.000 2.626 263 F HA 0.526 5.048 4.527 -0.009 0.000 0.311 263 F C -0.633 175.059 175.800 -0.180 0.000 1.088 263 F CA -1.430 56.532 58.000 -0.063 0.000 0.949 263 F CB 0.479 39.382 39.000 -0.161 0.000 1.322 263 F HN 0.118 nan 8.300 nan 0.000 0.461 264 I N 2.464 122.878 120.570 -0.260 0.000 2.587 264 I HA 0.337 4.502 4.170 -0.008 0.000 0.284 264 I C 1.138 177.233 176.117 -0.036 0.000 1.134 264 I CA 1.292 62.460 61.300 -0.220 0.000 1.410 264 I CB 0.095 37.937 38.000 -0.264 0.000 1.392 264 I HN 1.123 nan 8.210 nan 0.000 0.545 265 G N 5.131 113.869 108.800 -0.103 0.000 2.213 265 G HA2 -0.280 3.676 3.960 -0.008 0.000 0.226 265 G HA3 -0.280 3.676 3.960 -0.008 0.000 0.226 265 G C 1.273 176.049 174.900 -0.206 0.000 0.992 265 G CA 0.329 45.386 45.100 -0.072 0.000 0.632 265 G HN 0.648 nan 8.290 nan 0.000 0.511 266 R N 1.020 121.127 120.500 -0.656 0.000 2.094 266 R HA -0.101 4.234 4.340 -0.008 0.000 0.239 266 R C 2.323 178.479 176.300 -0.240 0.000 1.137 266 R CA 2.204 57.793 56.100 -0.851 0.000 0.943 266 R CB -0.456 29.004 30.300 -1.399 0.000 0.850 266 R HN 0.633 nan 8.270 nan 0.000 0.433 267 E N 0.106 120.203 120.200 -0.172 0.000 2.049 267 E HA -0.253 4.092 4.350 -0.008 0.000 0.198 267 E C 2.034 178.634 176.600 0.001 0.000 1.007 267 E CA 1.471 57.841 56.400 -0.049 0.000 0.809 267 E CB -0.282 29.398 29.700 -0.033 0.000 0.749 267 E HN 0.525 nan 8.360 nan 0.000 0.450 268 A N 1.224 124.042 122.820 -0.004 0.000 1.908 268 A HA -0.186 4.130 4.320 -0.008 0.000 0.218 268 A C 2.180 179.813 177.584 0.082 0.000 1.181 268 A CA 1.207 53.262 52.037 0.029 0.000 0.627 268 A CB -0.492 18.518 19.000 0.018 0.000 0.818 268 A HN 0.100 nan 8.150 nan 0.000 0.445 269 L N -0.198 121.093 121.223 0.113 0.000 2.046 269 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 269 L C 2.352 179.454 176.870 0.387 0.000 1.077 269 L CA 2.053 57.050 54.840 0.261 0.000 0.747 269 L CB -1.025 41.185 42.059 0.253 0.000 0.896 269 L HN 0.498 nan 8.230 nan 0.000 0.432 270 E N -1.073 119.315 120.200 0.312 0.000 2.038 270 E HA -0.208 4.137 4.350 -0.008 0.000 0.195 270 E C 2.194 178.855 176.600 0.101 0.000 1.000 270 E CA 1.678 58.184 56.400 0.178 0.000 0.803 270 E CB -0.132 29.643 29.700 0.125 0.000 0.750 270 E HN 0.259 nan 8.360 nan 0.000 0.448 271 V N 1.232 121.214 119.914 0.114 0.000 2.252 271 V HA -0.356 3.759 4.120 -0.008 0.000 0.249 271 V C 2.268 178.480 176.094 0.196 0.000 1.056 271 V CA 2.200 64.588 62.300 0.146 0.000 1.022 271 V CB -0.726 31.131 31.823 0.056 0.000 0.641 271 V HN 0.300 nan 8.190 nan 0.000 0.445 272 Q N -0.568 119.318 119.800 0.144 0.000 2.124 272 Q HA -0.231 4.104 4.340 -0.008 0.000 0.202 272 Q C 2.504 178.584 176.000 0.133 0.000 0.977 272 Q CA 1.740 57.627 55.803 0.141 0.000 0.850 272 Q CB -0.285 28.529 28.738 0.127 0.000 0.901 272 Q HN 0.552 nan 8.270 nan 0.000 0.429 273 R N 0.987 121.551 120.500 0.106 0.000 2.073 273 R HA -0.164 4.171 4.340 -0.008 0.000 0.234 273 R C 1.872 178.137 176.300 -0.058 0.000 1.134 273 R CA 1.487 57.577 56.100 -0.018 0.000 0.952 273 R CB 0.061 30.187 30.300 -0.290 0.000 0.850 273 R HN 0.295 nan 8.270 nan 0.000 0.433 274 E N -1.175 118.996 120.200 -0.049 0.000 2.085 274 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 274 E C 1.773 178.234 176.600 -0.232 0.000 0.994 274 E CA 1.683 57.993 56.400 -0.151 0.000 0.801 274 E CB -0.010 29.593 29.700 -0.161 0.000 0.743 274 E HN 0.559 nan 8.360 nan 0.000 0.453 275 H N -1.401 117.658 119.070 -0.018 0.000 2.486 275 H HA 0.262 4.813 4.556 -0.008 0.000 0.287 275 H C 0.603 175.931 175.328 0.000 0.000 1.010 275 H CA 0.718 56.762 56.048 -0.006 0.000 1.324 275 H CB 0.997 30.760 29.762 0.002 0.000 1.446 275 H HN 0.225 nan 8.280 nan 0.000 0.537 276 G N 0.048 108.913 108.800 0.108 0.000 2.617 276 G HA2 0.120 4.075 3.960 -0.008 0.000 0.686 276 G HA3 0.120 4.075 3.960 -0.008 0.000 0.686 276 G C -0.236 174.710 174.900 0.076 0.000 1.214 276 G CA -0.480 44.660 45.100 0.067 0.000 0.796 276 G HN 0.575 nan 8.290 nan 0.000 0.654 277 T N -1.510 113.082 114.554 0.063 0.000 2.864 277 T HA 0.800 5.145 4.350 -0.008 0.000 0.289 277 T C 0.191 174.921 174.700 0.051 0.000 1.082 277 T CA -0.141 61.996 62.100 0.061 0.000 1.009 277 T CB 2.118 71.026 68.868 0.068 0.000 1.234 277 T HN 0.842 nan 8.240 nan 0.000 0.526 278 E N 0.697 120.927 120.200 0.050 0.000 2.416 278 E HA 0.388 4.733 4.350 -0.008 0.000 0.254 278 E C -0.057 176.570 176.600 0.045 0.000 1.241 278 E CA -0.642 55.788 56.400 0.049 0.000 0.969 278 E CB 0.383 30.116 29.700 0.056 0.000 0.999 278 E HN 0.739 nan 8.360 nan 0.000 0.481 279 K N -0.018 120.405 120.400 0.039 0.000 2.435 279 K HA 0.518 4.833 4.320 -0.008 0.000 0.251 279 K C -1.455 175.163 176.600 0.030 0.000 0.954 279 K CA -0.988 55.318 56.287 0.032 0.000 0.820 279 K CB 1.196 33.705 32.500 0.015 0.000 1.292 279 K HN 0.263 nan 8.250 nan 0.000 0.436 280 L N 3.006 124.251 121.223 0.037 0.000 2.265 280 L HA 0.353 4.688 4.340 -0.008 0.000 0.288 280 L C -0.681 176.199 176.870 0.016 0.000 1.058 280 L CA -0.204 54.660 54.840 0.039 0.000 0.809 280 L CB 1.345 43.440 42.059 0.060 0.000 1.179 280 L HN 0.623 nan 8.230 nan 0.000 0.429 281 V N 1.952 121.870 119.914 0.007 0.000 3.113 281 V HA 0.985 5.100 4.120 -0.008 0.000 0.316 281 V C 0.243 176.338 176.094 0.002 0.000 1.125 281 V CA -0.418 61.865 62.300 -0.028 0.000 1.026 281 V CB 1.293 33.082 31.823 -0.058 0.000 1.080 281 V HN 0.785 nan 8.190 nan 0.000 0.444 282 G N 0.805 109.574 108.800 -0.052 0.000 2.400 282 G HA2 0.661 4.616 3.960 -0.008 0.000 0.301 282 G HA3 0.661 4.616 3.960 -0.008 0.000 0.301 282 G C -0.941 174.045 174.900 0.143 0.000 1.154 282 G CA -0.827 44.311 45.100 0.064 0.000 0.852 282 G HN 0.825 nan 8.290 nan 0.000 0.511 283 L N 0.798 122.187 121.223 0.276 0.000 2.342 283 L HA 0.650 4.985 4.340 -0.008 0.000 0.271 283 L C -0.600 176.387 176.870 0.195 0.000 1.008 283 L CA -1.184 53.751 54.840 0.159 0.000 0.818 283 L CB 2.357 44.467 42.059 0.086 0.000 1.296 283 L HN 0.161 nan 8.230 nan 0.000 0.427 284 V N 2.970 122.918 119.914 0.057 0.000 2.483 284 V HA 0.412 4.527 4.120 -0.008 0.000 0.297 284 V C -0.406 175.580 176.094 -0.180 0.000 1.027 284 V CA -0.300 61.948 62.300 -0.086 0.000 0.855 284 V CB 1.946 33.645 31.823 -0.206 0.000 0.995 284 V HN 0.753 nan 8.190 nan 0.000 0.424 285 M N 4.312 123.818 119.600 -0.156 0.000 2.072 285 M HA 0.298 4.773 4.480 -0.008 0.000 0.331 285 M C 1.067 177.304 176.300 -0.106 0.000 1.004 285 M CA -0.358 54.880 55.300 -0.103 0.000 0.952 285 M CB 1.745 34.337 32.600 -0.013 0.000 1.511 285 M HN 0.867 nan 8.290 nan 0.000 0.422 286 T N -0.044 114.432 114.554 -0.130 0.000 3.035 286 T HA 0.081 4.426 4.350 -0.008 0.000 0.259 286 T C 0.712 175.437 174.700 0.043 0.000 1.078 286 T CA 0.071 62.140 62.100 -0.051 0.000 1.132 286 T CB -0.110 68.703 68.868 -0.092 0.000 0.900 286 T HN 0.704 nan 8.240 nan 0.000 0.480 287 E N 2.115 122.329 120.200 0.023 0.000 2.392 287 E HA 0.161 4.507 4.350 -0.008 0.000 0.256 287 E C -0.423 176.215 176.600 0.063 0.000 1.145 287 E CA -0.553 55.871 56.400 0.040 0.000 0.929 287 E CB 0.682 30.395 29.700 0.023 0.000 0.998 287 E HN 0.012 nan 8.360 nan 0.000 0.442 288 K N 0.220 120.655 120.400 0.057 0.000 2.336 288 K HA 0.438 4.753 4.320 -0.008 0.000 0.262 288 K C 0.586 177.215 176.600 0.047 0.000 0.992 288 K CA 0.658 56.979 56.287 0.058 0.000 0.927 288 K CB 0.131 32.651 32.500 0.033 0.000 0.956 288 K HN 0.892 nan 8.250 nan 0.000 0.495 289 G N -1.042 107.786 108.800 0.046 0.000 2.406 289 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.680 289 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.680 289 G C -1.543 173.388 174.900 0.052 0.000 1.338 289 G CA -0.965 44.158 45.100 0.038 0.000 0.941 289 G HN 0.290 nan 8.290 nan 0.000 0.633 290 V N 1.589 121.528 119.914 0.041 0.000 2.347 290 V HA 0.490 4.605 4.120 -0.008 0.000 0.280 290 V C 0.863 176.984 176.094 0.045 0.000 1.021 290 V CA -0.673 61.655 62.300 0.047 0.000 0.847 290 V CB 1.282 33.124 31.823 0.032 0.000 0.990 290 V HN 0.669 nan 8.190 nan 0.000 0.444 291 L N 6.206 127.459 121.223 0.050 0.000 2.361 291 L HA 0.463 4.798 4.340 -0.008 0.000 0.278 291 L C 0.501 177.394 176.870 0.038 0.000 1.113 291 L CA 0.210 55.074 54.840 0.040 0.000 0.849 291 L CB 0.304 42.382 42.059 0.031 0.000 1.155 291 L HN 0.546 nan 8.230 nan 0.000 0.452 292 R N 2.658 123.181 120.500 0.038 0.000 2.628 292 R HA 0.202 4.537 4.340 -0.008 0.000 0.288 292 R C -0.506 175.818 176.300 0.041 0.000 0.980 292 R CA -1.107 55.016 56.100 0.039 0.000 0.891 292 R CB 1.675 31.997 30.300 0.037 0.000 1.188 292 R HN 0.567 nan 8.270 nan 0.000 0.450 293 N N 2.967 121.693 118.700 0.044 0.000 1.433 293 N HA -0.243 4.492 4.740 -0.008 0.000 0.382 293 N C -0.290 175.244 175.510 0.041 0.000 1.205 293 N CA 1.676 54.753 53.050 0.045 0.000 0.766 293 N CB 0.161 38.678 38.487 0.049 0.000 0.975 293 N HN 0.830 nan 8.380 nan 0.000 0.541 294 E N -1.670 118.554 120.200 0.040 0.000 4.028 294 E HA -0.289 4.056 4.350 -0.008 0.000 0.343 294 E C -0.365 176.257 176.600 0.036 0.000 0.700 294 E CA 0.298 56.719 56.400 0.036 0.000 1.288 294 E CB -0.972 28.748 29.700 0.033 0.000 1.677 294 E HN 0.349 nan 8.360 nan 0.000 0.424 295 L N 1.812 123.059 121.223 0.039 0.000 2.499 295 L HA 0.143 4.478 4.340 -0.008 0.000 0.273 295 L C -1.901 174.995 176.870 0.044 0.000 1.195 295 L CA -0.858 54.005 54.840 0.039 0.000 0.882 295 L CB -0.388 41.695 42.059 0.039 0.000 1.133 295 L HN -0.177 nan 8.230 nan 0.000 0.483 296 P HA 0.105 nan 4.420 nan 0.000 0.268 296 P C -0.990 176.345 177.300 0.059 0.000 1.204 296 P CA -0.110 63.018 63.100 0.046 0.000 0.768 296 P CB 0.642 32.363 31.700 0.036 0.000 0.842 297 V N 5.260 125.221 119.914 0.079 0.000 2.409 297 V HA 0.439 4.554 4.120 -0.008 0.000 0.291 297 V C 0.416 176.595 176.094 0.141 0.000 1.020 297 V CA -0.486 61.879 62.300 0.109 0.000 0.848 297 V CB 1.279 33.174 31.823 0.120 0.000 0.990 297 V HN 0.453 nan 8.190 nan 0.000 0.430 298 R N 4.228 124.812 120.500 0.140 0.000 2.637 298 R HA 0.836 5.171 4.340 -0.008 0.000 0.291 298 R C -1.155 175.290 176.300 0.242 0.000 0.963 298 R CA -0.496 55.679 56.100 0.125 0.000 0.901 298 R CB 2.377 32.704 30.300 0.045 0.000 1.160 298 R HN 0.734 nan 8.270 nan 0.000 0.457 299 F N -2.111 117.876 119.950 0.063 0.000 2.645 299 F HA 0.574 5.096 4.527 -0.008 0.000 0.310 299 F C -1.208 174.643 175.800 0.084 0.000 1.102 299 F CA -0.951 57.087 58.000 0.063 0.000 0.952 299 F CB 1.701 40.737 39.000 0.060 0.000 1.326 299 F HN 0.214 nan 8.300 nan 0.000 0.456 300 T N 1.836 116.496 114.554 0.178 0.000 2.779 300 T HA 0.430 4.775 4.350 -0.008 0.000 0.280 300 T C -0.733 174.127 174.700 0.268 0.000 0.987 300 T CA -0.575 61.574 62.100 0.080 0.000 0.966 300 T CB 1.161 70.054 68.868 0.043 0.000 0.933 300 T HN 0.757 nan 8.240 nan 0.000 0.442 301 D N 2.194 122.748 120.400 0.255 0.000 2.440 301 D HA 0.483 5.118 4.640 -0.008 0.000 0.269 301 D C 1.671 178.074 176.300 0.171 0.000 1.249 301 D CA -0.513 53.677 54.000 0.316 0.000 1.055 301 D CB 0.080 41.095 40.800 0.359 0.000 1.104 301 D HN 0.401 nan 8.370 nan 0.000 0.561 302 A N -0.423 122.480 122.820 0.139 0.000 1.884 302 A HA -0.312 4.003 4.320 -0.008 0.000 0.219 302 A C 2.057 179.682 177.584 0.069 0.000 1.197 302 A CA 2.298 54.386 52.037 0.084 0.000 0.637 302 A CB -1.224 17.815 19.000 0.064 0.000 0.827 302 A HN 0.619 nan 8.150 nan 0.000 0.450 303 Q N -1.602 118.243 119.800 0.075 0.000 2.515 303 Q HA 0.301 4.636 4.340 -0.008 0.000 0.212 303 Q C 1.225 177.248 176.000 0.037 0.000 0.970 303 Q CA 0.856 56.690 55.803 0.052 0.000 0.941 303 Q CB -0.083 28.688 28.738 0.055 0.000 0.998 303 Q HN 1.062 nan 8.270 nan 0.000 0.518 304 G N 0.078 108.905 108.800 0.044 0.000 2.157 304 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.248 304 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.248 304 G C -0.326 174.558 174.900 -0.028 0.000 0.979 304 G CA -0.177 44.932 45.100 0.015 0.000 0.650 304 G HN 0.269 nan 8.290 nan 0.000 0.529 305 N N 0.640 119.318 118.700 -0.038 0.000 2.497 305 N HA 0.383 5.118 4.740 -0.008 0.000 0.271 305 N C 0.340 175.650 175.510 -0.334 0.000 1.142 305 N CA 0.028 52.972 53.050 -0.175 0.000 0.965 305 N CB 1.114 39.504 38.487 -0.162 0.000 1.077 305 N HN 0.562 nan 8.380 nan 0.000 0.462 306 Q N 1.626 121.191 119.800 -0.391 0.000 2.314 306 Q HA 0.142 4.477 4.340 -0.008 0.000 0.258 306 Q C -0.863 174.678 176.000 -0.765 0.000 0.954 306 Q CA 0.154 55.696 55.803 -0.436 0.000 0.890 306 Q CB 0.380 28.968 28.738 -0.251 0.000 1.210 306 Q HN 0.485 nan 8.270 nan 0.000 0.410 307 H N 2.392 121.133 119.070 -0.549 0.000 2.768 307 H HA 0.368 4.919 4.556 -0.008 0.000 0.371 307 H C -1.199 173.912 175.328 -0.362 0.000 1.151 307 H CA -0.667 55.053 56.048 -0.547 0.000 1.165 307 H CB 1.975 31.177 29.762 -0.933 0.000 1.722 307 H HN 0.687 nan 8.280 nan 0.000 0.543 308 E N 1.310 121.497 120.200 -0.021 0.000 2.218 308 E HA 0.492 4.838 4.350 -0.008 0.000 0.263 308 E C -0.724 175.936 176.600 0.100 0.000 0.879 308 E CA -0.744 55.678 56.400 0.036 0.000 0.762 308 E CB 1.690 31.394 29.700 0.007 0.000 1.166 308 E HN 0.833 nan 8.360 nan 0.000 0.415 309 G N 3.337 112.220 108.800 0.138 0.000 3.107 309 G HA2 0.727 4.682 3.960 -0.008 0.000 0.232 309 G HA3 0.727 4.682 3.960 -0.008 0.000 0.232 309 G C -1.133 173.822 174.900 0.093 0.000 1.339 309 G CA -0.604 44.573 45.100 0.128 0.000 1.033 309 G HN 0.542 nan 8.290 nan 0.000 0.567 310 I N -0.630 119.989 120.570 0.081 0.000 2.775 310 I HA 0.389 4.554 4.170 -0.008 0.000 0.295 310 I C -0.868 175.286 176.117 0.062 0.000 1.287 310 I CA -0.973 60.365 61.300 0.063 0.000 1.029 310 I CB 2.228 40.258 38.000 0.050 0.000 1.282 310 I HN 0.322 nan 8.210 nan 0.000 0.426 311 I N 5.967 126.572 120.570 0.057 0.000 2.533 311 I HA 0.076 4.241 4.170 -0.008 0.000 0.284 311 I C 1.365 177.513 176.117 0.052 0.000 1.109 311 I CA 0.207 61.541 61.300 0.057 0.000 1.412 311 I CB 1.412 39.444 38.000 0.053 0.000 1.396 311 I HN 0.738 nan 8.210 nan 0.000 0.543 312 T N 0.897 115.484 114.554 0.055 0.000 2.939 312 T HA 0.089 4.434 4.350 -0.008 0.000 0.254 312 T C 0.726 175.460 174.700 0.055 0.000 1.041 312 T CA 0.143 62.273 62.100 0.049 0.000 1.142 312 T CB 0.235 69.130 68.868 0.046 0.000 0.874 312 T HN 0.478 nan 8.240 nan 0.000 0.452 313 S N -0.292 115.445 115.700 0.062 0.000 2.548 313 S HA 0.715 5.180 4.470 -0.008 0.000 0.276 313 S C -0.353 174.271 174.600 0.040 0.000 1.129 313 S CA -0.772 57.462 58.200 0.057 0.000 0.931 313 S CB 2.049 65.288 63.200 0.066 0.000 1.068 313 S HN 0.802 nan 8.310 nan 0.000 0.480 314 G N 0.252 109.070 108.800 0.029 0.000 2.605 314 G HA2 0.813 4.768 3.960 -0.008 0.000 0.296 314 G HA3 0.813 4.768 3.960 -0.008 0.000 0.296 314 G C -1.073 173.827 174.900 0.000 0.000 1.304 314 G CA -0.602 44.500 45.100 0.004 0.000 0.941 314 G HN 0.705 nan 8.290 nan 0.000 0.475 315 T N -1.015 113.526 114.554 -0.023 0.000 2.733 315 T HA 0.468 4.813 4.350 -0.008 0.000 0.312 315 T C -1.975 172.744 174.700 0.031 0.000 1.590 315 T CA -0.545 61.559 62.100 0.007 0.000 1.005 315 T CB 1.117 69.972 68.868 -0.022 0.000 1.528 315 T HN 0.572 nan 8.240 nan 0.000 0.496 316 F N 2.608 122.508 119.950 -0.084 0.000 2.410 316 F HA 0.615 5.137 4.527 -0.008 0.000 0.348 316 F C 0.542 176.245 175.800 -0.161 0.000 1.106 316 F CA -0.221 57.720 58.000 -0.098 0.000 1.163 316 F CB 1.107 40.056 39.000 -0.086 0.000 1.129 316 F HN 0.361 nan 8.300 nan 0.000 0.516 317 S N 7.979 123.237 115.700 -0.736 0.000 2.416 317 S HA 0.326 4.791 4.470 -0.008 0.000 0.287 317 S C -1.786 172.313 174.600 -0.834 0.000 1.139 317 S CA -1.458 56.362 58.200 -0.633 0.000 1.058 317 S CB 0.806 63.681 63.200 -0.543 0.000 0.967 317 S HN 0.521 nan 8.310 nan 0.000 0.495 318 P HA -0.003 nan 4.420 nan 0.000 0.223 318 P C 1.192 178.389 177.300 -0.172 0.000 1.151 318 P CA 0.859 63.809 63.100 -0.250 0.000 0.787 318 P CB 0.056 31.552 31.700 -0.340 0.000 0.788 319 T N -0.502 113.971 114.554 -0.136 0.000 2.812 319 T HA 0.006 4.351 4.350 -0.008 0.000 0.264 319 T C 1.617 176.191 174.700 -0.210 0.000 1.042 319 T CA 1.015 63.082 62.100 -0.054 0.000 1.140 319 T CB -0.630 68.257 68.868 0.033 0.000 0.870 319 T HN 0.088 nan 8.240 nan 0.000 0.445 320 L N 0.067 121.034 121.223 -0.427 0.000 2.375 320 L HA 0.277 4.612 4.340 -0.008 0.000 0.215 320 L C 2.029 178.357 176.870 -0.904 0.000 1.108 320 L CA 0.545 54.977 54.840 -0.680 0.000 0.830 320 L CB -0.392 41.084 42.059 -0.971 0.000 0.959 320 L HN 0.528 nan 8.230 nan 0.000 0.457 321 G N -0.082 108.249 108.800 -0.781 0.000 2.143 321 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.249 321 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.249 321 G C -0.092 174.436 174.900 -0.620 0.000 0.981 321 G CA 0.425 45.197 45.100 -0.547 0.000 0.665 321 G HN 0.417 nan 8.290 nan 0.000 0.528 322 Y N -2.041 117.863 120.300 -0.660 0.000 2.705 322 Y HA 0.812 5.357 4.550 -0.008 0.000 0.332 322 Y C 0.255 175.812 175.900 -0.572 0.000 1.221 322 Y CA -1.592 56.231 58.100 -0.461 0.000 1.059 322 Y CB 0.159 38.530 38.460 -0.147 0.000 1.298 322 Y HN 0.152 nan 8.280 nan 0.000 0.459 323 S N 1.901 117.673 115.700 0.120 0.000 2.549 323 S HA 0.573 5.039 4.470 -0.008 0.000 0.283 323 S C -0.168 174.439 174.600 0.013 0.000 1.320 323 S CA -0.269 57.969 58.200 0.064 0.000 1.058 323 S CB -0.458 62.820 63.200 0.130 0.000 0.882 323 S HN 0.644 nan 8.310 nan 0.000 0.498 324 I N -0.915 119.572 120.570 -0.138 0.000 3.042 324 I HA 1.010 5.175 4.170 -0.008 0.000 0.310 324 I C -0.688 175.288 176.117 -0.235 0.000 1.117 324 I CA -1.359 59.758 61.300 -0.306 0.000 1.003 324 I CB 2.167 39.632 38.000 -0.891 0.000 1.228 324 I HN 0.611 nan 8.210 nan 0.000 0.443 325 A N 3.912 126.648 122.820 -0.139 0.000 2.589 325 A HA 0.758 5.073 4.320 -0.008 0.000 0.296 325 A C -1.520 176.183 177.584 0.200 0.000 1.062 325 A CA -0.626 51.423 52.037 0.020 0.000 0.686 325 A CB 1.578 20.602 19.000 0.041 0.000 1.282 325 A HN 0.745 nan 8.150 nan 0.000 0.404 326 L N 1.059 122.381 121.223 0.165 0.000 2.325 326 L HA 0.778 5.113 4.340 -0.008 0.000 0.279 326 L C 0.399 177.336 176.870 0.111 0.000 1.054 326 L CA -0.408 54.539 54.840 0.178 0.000 0.804 326 L CB 1.796 43.950 42.059 0.158 0.000 1.200 326 L HN 0.949 nan 8.230 nan 0.000 0.436 327 A N 3.334 126.210 122.820 0.093 0.000 2.455 327 A HA 0.630 4.945 4.320 -0.008 0.000 0.300 327 A C -1.032 176.589 177.584 0.061 0.000 1.040 327 A CA -0.680 51.401 52.037 0.073 0.000 0.697 327 A CB 1.697 20.740 19.000 0.072 0.000 1.265 327 A HN 0.756 nan 8.150 nan 0.000 0.407 328 R N 1.467 122.004 120.500 0.061 0.000 2.255 328 R HA 0.645 4.980 4.340 -0.008 0.000 0.326 328 R C -0.966 175.380 176.300 0.076 0.000 0.986 328 R CA -0.237 55.897 56.100 0.057 0.000 0.847 328 R CB 0.905 31.234 30.300 0.049 0.000 1.111 328 R HN 1.001 nan 8.270 nan 0.000 0.452 329 V N 1.772 121.734 119.914 0.080 0.000 3.007 329 V HA 0.663 4.778 4.120 -0.008 0.000 0.311 329 V C -2.769 173.406 176.094 0.136 0.000 1.120 329 V CA -2.882 59.502 62.300 0.140 0.000 0.980 329 V CB 1.807 33.705 31.823 0.125 0.000 1.033 329 V HN 0.670 nan 8.190 nan 0.000 0.429 330 P HA 0.236 nan 4.420 nan 0.000 0.271 330 P C -0.189 177.180 177.300 0.115 0.000 1.233 330 P CA 0.018 63.198 63.100 0.134 0.000 0.789 330 P CB 0.379 32.138 31.700 0.098 0.000 0.951 331 E N -0.067 120.151 120.200 0.031 0.000 2.422 331 E HA 0.312 4.657 4.350 -0.008 0.000 0.260 331 E C 1.049 177.652 176.600 0.004 0.000 1.108 331 E CA 1.026 57.423 56.400 -0.005 0.000 0.943 331 E CB -0.275 29.420 29.700 -0.010 0.000 0.961 331 E HN 0.767 nan 8.360 nan 0.000 0.443 332 G N 1.638 110.416 108.800 -0.037 0.000 2.144 332 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.218 332 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.218 332 G C 0.110 174.970 174.900 -0.066 0.000 0.988 332 G CA -0.214 44.894 45.100 0.012 0.000 0.659 332 G HN 0.495 nan 8.290 nan 0.000 0.522 333 I N 1.403 121.674 120.570 -0.499 0.000 2.634 333 I HA 0.520 4.686 4.170 -0.008 0.000 0.284 333 I C 1.404 177.265 176.117 -0.426 0.000 1.124 333 I CA 0.654 61.318 61.300 -1.059 0.000 1.417 333 I CB 0.769 38.082 38.000 -1.145 0.000 1.396 333 I HN 0.144 nan 8.210 nan 0.000 0.571 334 G N 4.624 113.237 108.800 -0.311 0.000 3.286 334 G HA2 0.198 4.153 3.960 -0.008 0.000 0.173 334 G HA3 0.198 4.153 3.960 -0.008 0.000 0.173 334 G C 0.370 175.184 174.900 -0.143 0.000 1.704 334 G CA -0.026 44.990 45.100 -0.139 0.000 1.041 334 G HN 0.702 nan 8.290 nan 0.000 0.561 335 E N -0.600 119.550 120.200 -0.083 0.000 2.539 335 E HA 0.145 4.490 4.350 -0.008 0.000 0.215 335 E C 0.290 176.858 176.600 -0.053 0.000 0.965 335 E CA 0.259 56.617 56.400 -0.071 0.000 1.019 335 E CB 1.051 30.721 29.700 -0.052 0.000 1.059 335 E HN 0.444 nan 8.360 nan 0.000 0.496 336 T N -1.481 113.052 114.554 -0.036 0.000 2.887 336 T HA 0.848 5.193 4.350 -0.008 0.000 0.292 336 T C -0.409 174.301 174.700 0.018 0.000 1.087 336 T CA -0.625 61.469 62.100 -0.010 0.000 1.009 336 T CB 2.529 71.401 68.868 0.007 0.000 1.203 336 T HN 0.051 nan 8.240 nan 0.000 0.518 337 A N 0.734 123.579 122.820 0.042 0.000 2.511 337 A HA 0.763 5.078 4.320 -0.008 0.000 0.293 337 A C -1.596 176.033 177.584 0.075 0.000 1.098 337 A CA -0.748 51.348 52.037 0.099 0.000 0.643 337 A CB 0.994 20.053 19.000 0.098 0.000 1.302 337 A HN 1.612 nan 8.150 nan 0.000 0.446 338 I N -0.921 119.702 120.570 0.088 0.000 3.002 338 I HA 0.897 5.062 4.170 -0.008 0.000 0.310 338 I C -0.747 175.408 176.117 0.062 0.000 1.087 338 I CA -1.330 60.006 61.300 0.060 0.000 1.017 338 I CB 1.158 39.187 38.000 0.048 0.000 1.226 338 I HN 1.444 nan 8.210 nan 0.000 0.443 339 V N 2.504 122.445 119.914 0.046 0.000 2.656 339 V HA 0.532 4.647 4.120 -0.008 0.000 0.307 339 V C -0.726 175.390 176.094 0.036 0.000 1.051 339 V CA -0.519 61.808 62.300 0.046 0.000 0.893 339 V CB 1.761 33.611 31.823 0.045 0.000 0.999 339 V HN 1.018 nan 8.190 nan 0.000 0.426 340 Q N 4.222 124.044 119.800 0.035 0.000 2.314 340 Q HA 0.514 4.849 4.340 -0.008 0.000 0.257 340 Q C -0.997 175.019 176.000 0.026 0.000 0.975 340 Q CA -0.333 55.486 55.803 0.028 0.000 0.933 340 Q CB 1.090 29.843 28.738 0.025 0.000 1.195 340 Q HN 0.878 nan 8.270 nan 0.000 0.426 341 I N 5.818 126.401 120.570 0.023 0.000 2.503 341 I HA 0.217 4.382 4.170 -0.008 0.000 0.277 341 I C 0.542 176.670 176.117 0.017 0.000 1.078 341 I CA -0.329 60.984 61.300 0.021 0.000 1.184 341 I CB 0.398 38.411 38.000 0.022 0.000 1.353 341 I HN 0.854 nan 8.210 nan 0.000 0.490 342 R N 2.809 123.319 120.500 0.016 0.000 3.956 342 R HA -0.326 4.009 4.340 -0.008 0.000 0.281 342 R C 0.906 177.213 176.300 0.012 0.000 0.339 342 R CA 2.449 58.557 56.100 0.014 0.000 1.009 342 R CB -0.910 29.397 30.300 0.012 0.000 0.951 342 R HN 0.584 nan 8.270 nan 0.000 0.579 343 N N 0.778 119.485 118.700 0.011 0.000 2.325 343 N HA 0.069 4.804 4.740 -0.008 0.000 0.182 343 N C -0.390 175.126 175.510 0.010 0.000 1.088 343 N CA -0.027 53.029 53.050 0.009 0.000 0.879 343 N CB 0.313 38.804 38.487 0.008 0.000 0.983 343 N HN 0.140 nan 8.380 nan 0.000 0.471 344 R N 1.370 121.877 120.500 0.012 0.000 2.346 344 R HA 0.218 4.553 4.340 -0.008 0.000 0.311 344 R C -0.750 175.560 176.300 0.016 0.000 0.983 344 R CA -0.534 55.574 56.100 0.013 0.000 0.880 344 R CB 1.081 31.390 30.300 0.014 0.000 1.100 344 R HN 0.022 nan 8.270 nan 0.000 0.453 345 E N 4.046 124.256 120.200 0.016 0.000 2.129 345 E HA 0.127 4.472 4.350 -0.008 0.000 0.283 345 E C -0.037 176.576 176.600 0.021 0.000 1.080 345 E CA -0.025 56.388 56.400 0.021 0.000 0.867 345 E CB 0.739 30.451 29.700 0.020 0.000 1.056 345 E HN 0.318 nan 8.360 nan 0.000 0.404 346 M N 5.272 124.886 119.600 0.023 0.000 2.088 346 M HA 0.284 4.760 4.480 -0.008 0.000 0.346 346 M C -2.273 174.039 176.300 0.020 0.000 1.111 346 M CA -2.553 52.759 55.300 0.020 0.000 1.017 346 M CB 0.997 33.610 32.600 0.021 0.000 1.568 346 M HN -0.020 nan 8.290 nan 0.000 0.445 347 P HA 0.244 nan 4.420 nan 0.000 0.271 347 P C -0.704 176.595 177.300 -0.002 0.000 1.216 347 P CA -0.179 62.927 63.100 0.010 0.000 0.776 347 P CB 0.712 32.415 31.700 0.005 0.000 0.881 348 V N -0.225 119.688 119.914 -0.002 0.000 2.962 348 V HA 0.571 4.686 4.120 -0.008 0.000 0.313 348 V C -0.296 175.781 176.094 -0.028 0.000 1.099 348 V CA -1.384 60.905 62.300 -0.019 0.000 0.971 348 V CB 2.106 33.930 31.823 0.001 0.000 1.028 348 V HN 0.413 nan 8.190 nan 0.000 0.430 349 K N 1.949 122.317 120.400 -0.053 0.000 2.205 349 K HA 0.668 4.983 4.320 -0.008 0.000 0.279 349 K C -1.046 175.532 176.600 -0.037 0.000 1.027 349 K CA -0.502 55.753 56.287 -0.053 0.000 0.932 349 K CB 1.647 34.099 32.500 -0.081 0.000 1.032 349 K HN 0.708 nan 8.250 nan 0.000 0.466 350 V N 4.346 124.231 119.914 -0.049 0.000 2.407 350 V HA 0.296 4.411 4.120 -0.008 0.000 0.278 350 V C 0.351 176.403 176.094 -0.071 0.000 1.037 350 V CA -0.348 61.917 62.300 -0.059 0.000 0.900 350 V CB 1.116 32.877 31.823 -0.104 0.000 0.983 350 V HN 1.095 nan 8.190 nan 0.000 0.459 351 T N 2.140 116.649 114.554 -0.075 0.000 2.669 351 T HA 0.561 4.906 4.350 -0.008 0.000 0.283 351 T C -0.367 174.233 174.700 -0.166 0.000 1.019 351 T CA -1.040 60.990 62.100 -0.116 0.000 1.039 351 T CB 1.372 70.168 68.868 -0.120 0.000 1.374 351 T HN 0.381 nan 8.240 nan 0.000 0.523 352 K N 2.117 122.392 120.400 -0.207 0.000 2.355 352 K HA 0.284 4.599 4.320 -0.008 0.000 0.270 352 K C -2.070 174.309 176.600 -0.367 0.000 1.003 352 K CA -1.828 54.321 56.287 -0.229 0.000 0.957 352 K CB 0.366 32.744 32.500 -0.204 0.000 0.939 352 K HN 0.416 nan 8.250 nan 0.000 0.482 353 P HA 0.015 nan 4.420 nan 0.000 0.228 353 P C -1.052 176.040 177.300 -0.346 0.000 1.748 353 P CA 0.268 63.210 63.100 -0.263 0.000 0.909 353 P CB 0.075 31.729 31.700 -0.077 0.000 1.882 354 V N 0.627 120.141 119.914 -0.667 0.000 2.966 354 V HA 0.336 4.451 4.120 -0.008 0.000 0.288 354 V C -0.710 174.993 176.094 -0.652 0.000 1.380 354 V CA -0.463 61.553 62.300 -0.473 0.000 0.966 354 V CB 1.462 33.146 31.823 -0.230 0.000 1.115 354 V HN -0.042 nan 8.190 nan 0.000 0.436 355 F N 4.305 124.240 119.950 -0.025 0.000 2.640 355 F HA 0.561 5.083 4.527 -0.008 0.000 0.285 355 F C 0.357 176.144 175.800 -0.021 0.000 1.031 355 F CA 0.033 58.028 58.000 -0.008 0.000 1.240 355 F CB 0.956 39.958 39.000 0.003 0.000 1.011 355 F HN 0.303 nan 8.300 nan 0.000 0.656 356 V N 1.313 121.314 119.914 0.145 0.000 2.733 356 V HA 0.481 4.596 4.120 -0.008 0.000 0.306 356 V C -0.744 175.361 176.094 0.019 0.000 1.084 356 V CA -0.959 61.381 62.300 0.066 0.000 0.905 356 V CB 2.422 34.285 31.823 0.066 0.000 1.010 356 V HN 0.032 nan 8.190 nan 0.000 0.424 357 R N 2.485 122.981 120.500 -0.006 0.000 2.670 357 R HA 0.486 4.822 4.340 -0.008 0.000 0.289 357 R C -0.004 176.282 176.300 -0.023 0.000 0.965 357 R CA -0.916 55.171 56.100 -0.021 0.000 0.899 357 R CB 1.449 31.727 30.300 -0.037 0.000 1.173 357 R HN 0.892 nan 8.270 nan 0.000 0.456 358 N N 1.207 119.891 118.700 -0.027 0.000 2.689 358 N HA -0.283 4.452 4.740 -0.008 0.000 0.263 358 N C 0.688 176.175 175.510 -0.037 0.000 0.987 358 N CA 0.599 53.630 53.050 -0.033 0.000 0.782 358 N CB -0.648 37.821 38.487 -0.030 0.000 0.903 358 N HN 1.088 nan 8.380 nan 0.000 0.547 359 G N -1.054 107.721 108.800 -0.042 0.000 2.304 359 G HA2 -0.393 3.562 3.960 -0.008 0.000 0.252 359 G HA3 -0.393 3.562 3.960 -0.008 0.000 0.252 359 G C 0.140 175.025 174.900 -0.025 0.000 1.014 359 G CA 0.836 45.910 45.100 -0.045 0.000 0.619 359 G HN 0.495 nan 8.290 nan 0.000 0.525 360 K N 1.076 121.464 120.400 -0.019 0.000 2.123 360 K HA 0.715 5.030 4.320 -0.008 0.000 0.259 360 K C 0.702 177.300 176.600 -0.002 0.000 0.960 360 K CA -0.125 56.154 56.287 -0.012 0.000 0.872 360 K CB 1.620 34.111 32.500 -0.015 0.000 1.079 360 K HN 0.583 nan 8.250 nan 0.000 0.440 361 A N 1.809 124.630 122.820 0.002 0.000 2.561 361 A HA 0.061 4.376 4.320 -0.008 0.000 0.234 361 A C -0.037 177.555 177.584 0.013 0.000 1.055 361 A CA -0.187 51.862 52.037 0.019 0.000 0.756 361 A CB 0.129 19.142 19.000 0.022 0.000 0.986 361 A HN 0.456 nan 8.150 nan 0.000 0.505 362 V N 3.243 123.168 119.914 0.018 0.000 2.368 362 V HA 0.433 4.548 4.120 -0.008 0.000 0.266 362 V C 0.993 177.075 176.094 -0.020 0.000 1.045 362 V CA 0.293 62.584 62.300 -0.016 0.000 0.899 362 V CB 0.183 31.978 31.823 -0.046 0.000 1.006 362 V HN 1.154 nan 8.190 nan 0.000 0.470 363 A N 0.000 122.806 122.820 -0.023 0.000 2.254 363 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 363 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 363 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 363 A HN 0.000 nan 8.150 nan 0.000 0.486