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 1wgi_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FIS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.579 174.700 -0.202 0.000 1.109 1 T CA 0.000 62.007 62.100 -0.156 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 2 Y N 1.648 121.976 120.300 0.045 0.000 2.342 2 Y HA 0.689 5.237 4.550 -0.003 0.000 0.334 2 Y C 1.399 177.344 175.900 0.075 0.000 1.067 2 Y CA -0.134 57.998 58.100 0.054 0.000 1.128 2 Y CB 2.000 40.487 38.460 0.046 0.000 1.200 2 Y HN 1.105 nan 8.280 nan 0.000 0.464 3 T N -2.018 112.681 114.554 0.241 0.000 2.724 3 T HA 0.830 5.178 4.350 -0.003 0.000 0.274 3 T C -0.381 174.430 174.700 0.185 0.000 0.984 3 T CA -0.965 61.242 62.100 0.180 0.000 1.024 3 T CB 1.648 70.581 68.868 0.108 0.000 1.320 3 T HN 0.517 nan 8.240 nan 0.000 0.555 4 T N -1.376 113.270 114.554 0.152 0.000 2.906 4 T HA 0.677 5.025 4.350 -0.003 0.000 0.295 4 T C -0.876 173.891 174.700 0.112 0.000 1.061 4 T CA -1.038 61.148 62.100 0.143 0.000 1.000 4 T CB 2.001 70.968 68.868 0.164 0.000 1.103 4 T HN 0.911 nan 8.240 nan 0.000 0.486 5 R N 1.895 122.471 120.500 0.126 0.000 2.358 5 R HA 0.357 4.695 4.340 -0.003 0.000 0.309 5 R C -0.489 175.880 176.300 0.115 0.000 1.026 5 R CA -0.512 55.660 56.100 0.119 0.000 0.909 5 R CB 1.072 31.454 30.300 0.137 0.000 1.153 5 R HN 0.844 nan 8.270 nan 0.000 0.515 6 Q N 4.530 124.372 119.800 0.070 0.000 2.293 6 Q HA 0.349 4.687 4.340 -0.003 0.000 0.251 6 Q C -0.997 175.034 176.000 0.052 0.000 0.930 6 Q CA -0.295 55.526 55.803 0.030 0.000 0.893 6 Q CB 1.038 29.823 28.738 0.079 0.000 1.215 6 Q HN 0.634 nan 8.270 nan 0.000 0.425 7 I N 3.558 124.137 120.570 0.014 0.000 2.512 7 I HA 0.557 4.725 4.170 -0.003 0.000 0.287 7 I C 0.052 176.207 176.117 0.062 0.000 1.069 7 I CA -0.287 61.047 61.300 0.057 0.000 1.056 7 I CB 1.859 39.919 38.000 0.100 0.000 1.229 7 I HN 0.946 nan 8.210 nan 0.000 0.429 8 G N 4.381 113.244 108.800 0.106 0.000 2.710 8 G HA2 0.166 4.124 3.960 -0.003 0.000 0.668 8 G HA3 0.166 4.124 3.960 -0.003 0.000 0.668 8 G C -0.871 174.163 174.900 0.223 0.000 1.320 8 G CA -0.349 44.840 45.100 0.148 0.000 0.860 8 G HN 1.001 nan 8.290 nan 0.000 0.538 9 A N 0.019 122.957 122.820 0.196 0.000 2.305 9 A HA 0.766 5.084 4.320 -0.003 0.000 0.322 9 A C 0.601 178.225 177.584 0.066 0.000 1.187 9 A CA 0.366 52.488 52.037 0.141 0.000 0.825 9 A CB 1.013 20.057 19.000 0.073 0.000 1.164 9 A HN 1.062 nan 8.150 nan 0.000 0.498 10 K N 1.642 121.958 120.400 -0.140 0.000 2.440 10 K HA -0.018 4.300 4.320 -0.003 0.000 0.270 10 K C -0.069 176.349 176.600 -0.304 0.000 0.980 10 K CA 0.584 56.485 56.287 -0.643 0.000 0.953 10 K CB 0.033 32.235 32.500 -0.497 0.000 0.925 10 K HN 0.812 nan 8.250 nan 0.000 0.497 11 N N 0.530 119.036 118.700 -0.323 0.000 2.776 11 N HA -0.169 4.569 4.740 -0.003 0.000 0.250 11 N C -0.844 174.680 175.510 0.025 0.000 1.112 11 N CA 1.505 54.529 53.050 -0.044 0.000 0.733 11 N CB -1.795 36.737 38.487 0.076 0.000 1.097 11 N HN 0.836 nan 8.380 nan 0.000 0.558 12 T N -3.694 110.866 114.554 0.010 0.000 2.883 12 T HA 0.663 5.011 4.350 -0.003 0.000 0.296 12 T C 1.314 176.066 174.700 0.087 0.000 1.117 12 T CA -0.950 61.189 62.100 0.064 0.000 1.006 12 T CB 1.533 70.446 68.868 0.076 0.000 1.191 12 T HN -0.061 nan 8.240 nan 0.000 0.508 13 L N 0.127 121.395 121.223 0.074 0.000 2.201 13 L HA 0.061 4.399 4.340 -0.003 0.000 0.212 13 L C 2.347 179.266 176.870 0.082 0.000 1.105 13 L CA 1.196 56.076 54.840 0.066 0.000 0.775 13 L CB -0.504 41.585 42.059 0.050 0.000 0.913 13 L HN 0.683 nan 8.230 nan 0.000 0.440 14 E N -1.227 119.031 120.200 0.096 0.000 2.427 14 E HA -0.103 4.245 4.350 -0.003 0.000 0.196 14 E C 0.068 176.743 176.600 0.126 0.000 1.028 14 E CA 0.037 56.494 56.400 0.094 0.000 0.864 14 E CB -0.143 29.609 29.700 0.086 0.000 0.813 14 E HN 0.275 nan 8.360 nan 0.000 0.514 15 Y N 1.981 122.287 120.300 0.010 0.000 2.620 15 Y HA 0.042 4.590 4.550 -0.003 0.000 0.330 15 Y C -0.156 175.730 175.900 -0.024 0.000 1.186 15 Y CA 0.313 58.414 58.100 0.002 0.000 1.467 15 Y CB 0.262 38.721 38.460 -0.002 0.000 1.262 15 Y HN -0.269 nan 8.280 nan 0.000 0.550 16 K N 4.394 124.447 120.400 -0.579 0.000 2.542 16 K HA 0.604 4.923 4.320 -0.003 0.000 0.259 16 K C -1.931 174.265 176.600 -0.674 0.000 0.932 16 K CA -0.956 54.985 56.287 -0.576 0.000 0.820 16 K CB 2.429 34.740 32.500 -0.315 0.000 1.345 16 K HN 0.379 nan 8.250 nan 0.000 0.432 17 V N 3.149 122.681 119.914 -0.637 0.000 2.577 17 V HA 0.423 4.541 4.120 -0.003 0.000 0.303 17 V C -1.408 174.445 176.094 -0.403 0.000 1.042 17 V CA -0.858 61.203 62.300 -0.399 0.000 0.872 17 V CB 1.176 32.834 31.823 -0.275 0.000 0.998 17 V HN 0.614 nan 8.190 nan 0.000 0.423 18 Y N 3.884 124.143 120.300 -0.068 0.000 2.446 18 Y HA 0.633 5.181 4.550 -0.003 0.000 0.338 18 Y C 0.364 176.266 175.900 0.004 0.000 1.055 18 Y CA -0.731 57.352 58.100 -0.028 0.000 1.101 18 Y CB 1.701 40.152 38.460 -0.014 0.000 1.221 18 Y HN 0.438 nan 8.280 nan 0.000 0.460 19 I N 2.545 123.216 120.570 0.170 0.000 2.440 19 I HA 0.286 4.454 4.170 -0.003 0.000 0.294 19 I C -0.455 175.779 176.117 0.195 0.000 0.995 19 I CA -0.486 60.901 61.300 0.144 0.000 1.306 19 I CB 1.275 39.312 38.000 0.063 0.000 1.407 19 I HN 0.588 nan 8.210 nan 0.000 0.501 20 E N 4.767 125.094 120.200 0.211 0.000 2.238 20 E HA 0.375 4.723 4.350 -0.003 0.000 0.267 20 E C -1.001 175.726 176.600 0.212 0.000 0.887 20 E CA -1.018 55.486 56.400 0.174 0.000 0.769 20 E CB 2.709 32.475 29.700 0.111 0.000 1.187 20 E HN 0.337 nan 8.360 nan 0.000 0.416 21 K N 2.803 123.275 120.400 0.120 0.000 2.425 21 K HA 0.110 4.429 4.320 -0.003 0.000 0.259 21 K C -1.001 175.564 176.600 -0.058 0.000 0.978 21 K CA -0.338 55.920 56.287 -0.047 0.000 0.883 21 K CB 0.541 33.013 32.500 -0.046 0.000 1.110 21 K HN 0.456 nan 8.250 nan 0.000 0.436 22 D N 3.865 124.211 120.400 -0.089 0.000 2.708 22 D HA -0.200 4.438 4.640 -0.003 0.000 0.236 22 D C 0.672 176.960 176.300 -0.019 0.000 1.146 22 D CA 1.680 55.647 54.000 -0.055 0.000 0.662 22 D CB -1.077 39.685 40.800 -0.064 0.000 1.059 22 D HN 1.108 nan 8.370 nan 0.000 0.428 23 G N -1.698 107.103 108.800 0.001 0.000 2.253 23 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.251 23 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.251 23 G C 0.431 175.336 174.900 0.008 0.000 0.998 23 G CA 1.158 46.263 45.100 0.008 0.000 0.621 23 G HN 1.029 nan 8.290 nan 0.000 0.524 24 K N 0.812 121.218 120.400 0.011 0.000 2.221 24 K HA 0.829 5.147 4.320 -0.003 0.000 0.258 24 K C -2.724 173.892 176.600 0.028 0.000 0.944 24 K CA -1.491 54.799 56.287 0.005 0.000 0.823 24 K CB 1.153 33.653 32.500 -0.001 0.000 1.113 24 K HN 0.152 nan 8.250 nan 0.000 0.431 25 P HA 0.185 nan 4.420 nan 0.000 0.268 25 P C -0.196 177.145 177.300 0.068 0.000 1.204 25 P CA -0.342 62.779 63.100 0.035 0.000 0.768 25 P CB 0.948 32.600 31.700 -0.080 0.000 0.842 26 V N 0.123 120.114 119.914 0.128 0.000 3.155 26 V HA 0.687 4.805 4.120 -0.003 0.000 0.313 26 V C -0.134 176.053 176.094 0.154 0.000 1.162 26 V CA -1.095 61.288 62.300 0.139 0.000 1.048 26 V CB 1.808 33.738 31.823 0.179 0.000 1.092 26 V HN 0.424 nan 8.190 nan 0.000 0.447 27 S N 0.695 116.488 115.700 0.156 0.000 2.499 27 S HA 0.569 5.037 4.470 -0.003 0.000 0.275 27 S C 1.249 175.906 174.600 0.094 0.000 1.257 27 S CA 0.057 58.345 58.200 0.147 0.000 1.050 27 S CB 0.820 64.141 63.200 0.201 0.000 0.937 27 S HN 1.698 nan 8.310 nan 0.000 0.490 28 A N 5.600 128.451 122.820 0.053 0.000 2.019 28 A HA 0.040 4.358 4.320 -0.003 0.000 0.219 28 A C 1.659 179.234 177.584 -0.014 0.000 1.164 28 A CA 1.043 53.071 52.037 -0.016 0.000 0.644 28 A CB -0.621 18.343 19.000 -0.060 0.000 0.805 28 A HN 0.883 nan 8.150 nan 0.000 0.449 29 F N -0.004 119.800 119.950 -0.244 0.000 2.179 29 F HA 0.025 4.550 4.527 -0.003 0.000 0.292 29 F C 2.290 177.872 175.800 -0.363 0.000 1.089 29 F CA 1.519 59.290 58.000 -0.381 0.000 1.295 29 F CB -0.485 38.154 39.000 -0.602 0.000 1.041 29 F HN 0.405 nan 8.300 nan 0.000 0.487 30 H N -1.626 117.585 119.070 0.236 0.000 2.557 30 H HA 0.159 4.713 4.556 -0.003 0.000 0.281 30 H C 1.053 176.492 175.328 0.185 0.000 0.990 30 H CA 0.771 56.956 56.048 0.228 0.000 1.278 30 H CB -0.213 29.710 29.762 0.269 0.000 1.451 30 H HN 0.206 nan 8.280 nan 0.000 0.516 31 D N 0.940 121.484 120.400 0.241 0.000 2.340 31 D HA 0.109 4.747 4.640 -0.003 0.000 0.220 31 D C 0.443 176.836 176.300 0.154 0.000 1.039 31 D CA 0.268 54.393 54.000 0.207 0.000 0.866 31 D CB 0.765 41.688 40.800 0.207 0.000 0.913 31 D HN 0.298 nan 8.370 nan 0.000 0.523 32 I N 1.872 122.476 120.570 0.057 0.000 2.339 32 I HA 0.201 4.369 4.170 -0.003 0.000 0.290 32 I C -2.334 173.766 176.117 -0.028 0.000 0.994 32 I CA -2.301 59.002 61.300 0.006 0.000 1.191 32 I CB 1.819 39.710 38.000 -0.182 0.000 1.343 32 I HN -0.419 nan 8.210 nan 0.000 0.458 33 P HA -0.060 nan 4.420 nan 0.000 0.264 33 P C 0.541 177.779 177.300 -0.103 0.000 1.193 33 P CA -0.143 62.961 63.100 0.007 0.000 0.763 33 P CB 0.658 32.405 31.700 0.078 0.000 0.810 34 L N 4.731 125.819 121.223 -0.226 0.000 2.083 34 L HA -0.065 4.273 4.340 -0.003 0.000 0.209 34 L C 0.204 176.804 176.870 -0.451 0.000 1.083 34 L CA 1.705 56.280 54.840 -0.442 0.000 0.752 34 L CB -0.798 40.768 42.059 -0.821 0.000 0.899 34 L HN 0.260 nan 8.230 nan 0.000 0.433 35 Y N -1.373 118.812 120.300 -0.192 0.000 2.323 35 Y HA 0.505 5.054 4.550 -0.003 0.000 0.331 35 Y C 1.060 176.868 175.900 -0.153 0.000 1.092 35 Y CA -0.157 57.798 58.100 -0.241 0.000 1.150 35 Y CB 1.338 39.643 38.460 -0.258 0.000 1.200 35 Y HN -0.003 nan 8.280 nan 0.000 0.472 36 A N 1.578 124.385 122.820 -0.021 0.000 1.956 36 A HA 0.056 4.374 4.320 -0.003 0.000 0.212 36 A C 0.014 177.591 177.584 -0.011 0.000 1.188 36 A CA 0.990 53.026 52.037 -0.000 0.000 0.675 36 A CB 0.044 19.038 19.000 -0.010 0.000 0.845 36 A HN 0.763 nan 8.150 nan 0.000 0.455 37 D N -1.923 118.447 120.400 -0.049 0.000 2.330 37 D HA 0.494 5.132 4.640 -0.003 0.000 0.249 37 D C 0.910 177.136 176.300 -0.124 0.000 1.306 37 D CA 0.529 54.484 54.000 -0.074 0.000 0.956 37 D CB 0.897 41.652 40.800 -0.075 0.000 1.261 37 D HN 0.100 nan 8.370 nan 0.000 0.544 38 K N 1.821 122.122 120.400 -0.164 0.000 2.113 38 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 38 K C 1.608 178.016 176.600 -0.319 0.000 1.047 38 K CA 1.832 57.879 56.287 -0.399 0.000 0.928 38 K CB -0.658 31.559 32.500 -0.470 0.000 0.716 38 K HN 0.496 nan 8.250 nan 0.000 0.446 39 E N 0.813 120.894 120.200 -0.198 0.000 2.077 39 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 39 E C 1.600 178.123 176.600 -0.128 0.000 0.989 39 E CA 1.410 57.721 56.400 -0.148 0.000 0.800 39 E CB 0.117 29.756 29.700 -0.103 0.000 0.746 39 E HN 0.612 nan 8.360 nan 0.000 0.452 40 N N 0.409 119.034 118.700 -0.124 0.000 2.236 40 N HA 0.032 4.770 4.740 -0.003 0.000 0.196 40 N C -0.584 174.843 175.510 -0.137 0.000 1.114 40 N CA 0.086 53.074 53.050 -0.104 0.000 0.859 40 N CB 0.388 38.829 38.487 -0.077 0.000 0.982 40 N HN 0.026 nan 8.380 nan 0.000 0.493 41 N N 0.961 119.534 118.700 -0.213 0.000 2.726 41 N HA -0.146 4.592 4.740 -0.003 0.000 0.253 41 N C -1.227 173.972 175.510 -0.519 0.000 1.059 41 N CA 0.586 53.408 53.050 -0.381 0.000 0.701 41 N CB -1.007 37.357 38.487 -0.205 0.000 0.899 41 N HN 0.204 nan 8.380 nan 0.000 0.548 42 I N 1.181 121.493 120.570 -0.431 0.000 2.354 42 I HA 0.424 4.592 4.170 -0.003 0.000 0.292 42 I C 0.812 176.678 176.117 -0.418 0.000 0.989 42 I CA -0.519 60.616 61.300 -0.275 0.000 1.188 42 I CB 0.441 38.371 38.000 -0.115 0.000 1.342 42 I HN -0.051 nan 8.210 nan 0.000 0.457 43 F N 4.192 124.035 119.950 -0.179 0.000 2.509 43 F HA 0.466 4.992 4.527 -0.003 0.000 0.334 43 F C 0.798 176.498 175.800 -0.167 0.000 1.060 43 F CA -0.798 56.991 58.000 -0.352 0.000 0.997 43 F CB 0.838 39.360 39.000 -0.797 0.000 1.271 43 F HN 0.320 nan 8.300 nan 0.000 0.488 44 N N 1.725 120.443 118.700 0.030 0.000 2.400 44 N HA 0.398 5.136 4.740 -0.003 0.000 0.288 44 N C -1.186 174.381 175.510 0.095 0.000 1.024 44 N CA -0.414 52.646 53.050 0.016 0.000 0.894 44 N CB 1.790 40.240 38.487 -0.062 0.000 1.173 44 N HN 0.629 nan 8.380 nan 0.000 0.487 45 M N 2.071 121.698 119.600 0.045 0.000 2.383 45 M HA 0.419 4.897 4.480 -0.003 0.000 0.325 45 M C -1.511 174.695 176.300 -0.157 0.000 1.092 45 M CA -0.756 54.532 55.300 -0.019 0.000 0.961 45 M CB 1.408 33.951 32.600 -0.094 0.000 1.672 45 M HN 0.026 nan 8.290 nan 0.000 0.438 46 V N 5.493 125.285 119.914 -0.203 0.000 2.364 46 V HA 0.286 4.404 4.120 -0.003 0.000 0.272 46 V C -0.178 175.763 176.094 -0.255 0.000 1.036 46 V CA -0.670 61.492 62.300 -0.230 0.000 0.880 46 V CB 1.159 32.853 31.823 -0.215 0.000 0.991 46 V HN 0.711 nan 8.190 nan 0.000 0.460 47 V N 5.548 125.309 119.914 -0.255 0.000 2.530 47 V HA 0.212 4.330 4.120 -0.003 0.000 0.282 47 V C 0.874 176.851 176.094 -0.196 0.000 1.048 47 V CA 0.109 62.260 62.300 -0.248 0.000 0.997 47 V CB 1.085 32.743 31.823 -0.275 0.000 0.987 47 V HN 0.993 nan 8.190 nan 0.000 0.477 48 E N 3.869 123.970 120.200 -0.164 0.000 2.256 48 E HA 0.336 4.684 4.350 -0.003 0.000 0.198 48 E C -0.142 176.398 176.600 -0.100 0.000 0.908 48 E CA 0.229 56.563 56.400 -0.110 0.000 0.915 48 E CB 0.714 30.364 29.700 -0.083 0.000 0.890 48 E HN 0.577 nan 8.360 nan 0.000 0.484 49 I N 2.823 123.311 120.570 -0.136 0.000 2.410 49 I HA 0.295 4.463 4.170 -0.003 0.000 0.286 49 I C -2.614 173.392 176.117 -0.184 0.000 1.009 49 I CA -2.633 58.535 61.300 -0.221 0.000 1.111 49 I CB 1.884 39.560 38.000 -0.538 0.000 1.262 49 I HN -0.228 nan 8.210 nan 0.000 0.443 50 P HA 0.140 nan 4.420 nan 0.000 0.271 50 P C -0.455 176.766 177.300 -0.131 0.000 1.218 50 P CA -0.541 62.499 63.100 -0.099 0.000 0.780 50 P CB 0.569 32.254 31.700 -0.024 0.000 0.901 51 R N 2.552 122.925 120.500 -0.212 0.000 2.640 51 R HA -0.067 4.271 4.340 -0.003 0.000 0.270 51 R C -0.092 176.053 176.300 -0.258 0.000 1.024 51 R CA 0.362 56.227 56.100 -0.392 0.000 1.085 51 R CB -0.208 29.655 30.300 -0.728 0.000 0.963 51 R HN 0.535 nan 8.270 nan 0.000 0.426 52 W N 0.778 122.024 121.300 -0.089 0.000 3.456 52 W HA -0.239 4.420 4.660 -0.003 0.000 0.314 52 W C -0.122 176.224 176.519 -0.288 0.000 1.192 52 W CA 1.043 58.255 57.345 -0.222 0.000 0.654 52 W CB -2.830 26.547 29.460 -0.138 0.000 2.251 52 W HN 0.707 nan 8.180 nan 0.000 1.360 53 T N -2.752 111.834 114.554 0.054 0.000 2.949 53 T HA 0.679 5.027 4.350 -0.003 0.000 0.287 53 T C 0.772 175.598 174.700 0.210 0.000 1.034 53 T CA 0.041 62.189 62.100 0.079 0.000 1.018 53 T CB 2.162 71.065 68.868 0.058 0.000 1.135 53 T HN -0.092 nan 8.240 nan 0.000 0.532 54 N N -0.249 118.607 118.700 0.259 0.000 2.317 54 N HA 0.351 5.089 4.740 -0.003 0.000 0.199 54 N C 0.427 176.217 175.510 0.467 0.000 1.145 54 N CA -0.045 53.249 53.050 0.407 0.000 0.882 54 N CB 0.382 39.094 38.487 0.374 0.000 1.113 54 N HN 0.909 nan 8.380 nan 0.000 0.486 55 A N 1.305 124.328 122.820 0.339 0.000 2.522 55 A HA 0.053 4.371 4.320 -0.003 0.000 0.256 55 A C 0.299 177.851 177.584 -0.053 0.000 1.086 55 A CA 0.142 52.178 52.037 -0.002 0.000 0.763 55 A CB -0.088 18.891 19.000 -0.035 0.000 1.024 55 A HN 0.183 nan 8.150 nan 0.000 0.502 56 K N 4.100 124.438 120.400 -0.103 0.000 2.127 56 K HA 0.355 4.673 4.320 -0.003 0.000 0.261 56 K C -0.839 175.720 176.600 -0.069 0.000 1.129 56 K CA 0.013 56.285 56.287 -0.024 0.000 0.993 56 K CB -0.432 32.094 32.500 0.044 0.000 1.410 56 K HN 0.692 nan 8.250 nan 0.000 0.380 57 L N 4.246 125.423 121.223 -0.075 0.000 2.325 57 L HA 0.432 4.770 4.340 -0.003 0.000 0.279 57 L C -0.030 176.820 176.870 -0.032 0.000 1.054 57 L CA -0.467 54.351 54.840 -0.035 0.000 0.804 57 L CB 1.230 43.288 42.059 -0.001 0.000 1.200 57 L HN 0.659 nan 8.230 nan 0.000 0.436 58 E N 2.265 122.446 120.200 -0.032 0.000 2.388 58 E HA 0.404 4.752 4.350 -0.003 0.000 0.280 58 E C -1.201 175.351 176.600 -0.080 0.000 1.019 58 E CA -0.958 55.416 56.400 -0.044 0.000 0.806 58 E CB 1.776 31.470 29.700 -0.009 0.000 1.246 58 E HN 0.344 nan 8.360 nan 0.000 0.443 59 I N 1.680 122.180 120.570 -0.118 0.000 2.668 59 I HA 0.004 4.172 4.170 -0.003 0.000 0.285 59 I C 0.560 176.611 176.117 -0.110 0.000 1.168 59 I CA 0.592 61.806 61.300 -0.144 0.000 1.424 59 I CB 0.732 38.603 38.000 -0.214 0.000 1.377 59 I HN 0.480 nan 8.210 nan 0.000 0.560 60 T N 6.396 120.904 114.554 -0.077 0.000 2.749 60 T HA 0.189 4.537 4.350 -0.003 0.000 0.295 60 T C 1.027 175.744 174.700 0.029 0.000 0.936 60 T CA -0.452 61.632 62.100 -0.026 0.000 1.060 60 T CB 0.546 69.399 68.868 -0.025 0.000 0.904 60 T HN 0.595 nan 8.240 nan 0.000 0.500 61 K N 2.956 123.397 120.400 0.068 0.000 2.167 61 K HA -0.001 4.317 4.320 -0.003 0.000 0.203 61 K C 1.046 177.737 176.600 0.151 0.000 1.052 61 K CA 0.948 57.341 56.287 0.177 0.000 0.956 61 K CB 0.222 32.849 32.500 0.211 0.000 0.735 61 K HN 0.590 nan 8.250 nan 0.000 0.451 62 E N 1.098 121.356 120.200 0.097 0.000 2.359 62 E HA 0.078 4.426 4.350 -0.003 0.000 0.187 62 E C -0.709 175.933 176.600 0.069 0.000 1.081 62 E CA 0.291 56.739 56.400 0.079 0.000 0.929 62 E CB 0.171 29.908 29.700 0.062 0.000 1.086 62 E HN 0.204 nan 8.360 nan 0.000 0.462 63 E N -0.359 119.888 120.200 0.079 0.000 2.367 63 E HA 0.284 4.632 4.350 -0.003 0.000 0.273 63 E C -0.743 175.920 176.600 0.104 0.000 0.903 63 E CA -0.746 55.700 56.400 0.077 0.000 0.764 63 E CB 1.817 31.551 29.700 0.056 0.000 1.252 63 E HN -0.075 nan 8.360 nan 0.000 0.446 64 T N 2.566 117.186 114.554 0.110 0.000 2.888 64 T HA 0.102 4.450 4.350 -0.003 0.000 0.301 64 T C 1.126 175.933 174.700 0.178 0.000 1.001 64 T CA 0.188 62.361 62.100 0.121 0.000 1.147 64 T CB 0.027 68.946 68.868 0.085 0.000 0.931 64 T HN 0.523 nan 8.240 nan 0.000 0.541 65 L N 1.390 122.717 121.223 0.172 0.000 4.937 65 L HA -0.273 4.065 4.340 -0.003 0.000 0.422 65 L C 0.463 177.441 176.870 0.180 0.000 1.059 65 L CA 0.272 55.233 54.840 0.202 0.000 1.111 65 L CB -2.156 40.042 42.059 0.232 0.000 2.033 65 L HN 0.922 nan 8.230 nan 0.000 0.708 66 N N -1.299 117.481 118.700 0.135 0.000 2.666 66 N HA -0.137 4.601 4.740 -0.003 0.000 0.274 66 N C -2.053 173.430 175.510 -0.045 0.000 1.043 66 N CA 0.616 53.705 53.050 0.063 0.000 0.782 66 N CB -0.540 38.007 38.487 0.100 0.000 0.912 66 N HN 0.464 nan 8.380 nan 0.000 0.556 67 P HA 0.140 nan 4.420 nan 0.000 0.274 67 P C 0.160 177.284 177.300 -0.294 0.000 1.246 67 P CA -0.226 62.620 63.100 -0.424 0.000 0.795 67 P CB 0.974 32.051 31.700 -1.040 0.000 1.006 68 I N 2.189 122.580 120.570 -0.299 0.000 2.416 68 I HA 0.277 4.445 4.170 -0.003 0.000 0.288 68 I C 0.812 176.800 176.117 -0.215 0.000 1.051 68 I CA -0.212 60.967 61.300 -0.202 0.000 1.375 68 I CB 0.015 37.920 38.000 -0.157 0.000 1.407 68 I HN 0.304 nan 8.210 nan 0.000 0.516 69 I N 2.500 123.000 120.570 -0.116 0.000 3.095 69 I HA 0.455 4.623 4.170 -0.003 0.000 0.310 69 I C -0.851 175.273 176.117 0.010 0.000 1.196 69 I CA -1.072 60.194 61.300 -0.057 0.000 0.985 69 I CB 1.947 39.904 38.000 -0.073 0.000 1.250 69 I HN 0.487 nan 8.210 nan 0.000 0.446 70 Q N 2.329 122.163 119.800 0.056 0.000 2.304 70 Q HA 0.132 4.470 4.340 -0.003 0.000 0.260 70 Q C -0.612 175.363 176.000 -0.041 0.000 0.965 70 Q CA -0.302 55.493 55.803 -0.013 0.000 0.898 70 Q CB 0.902 29.604 28.738 -0.060 0.000 1.196 70 Q HN 0.666 nan 8.270 nan 0.000 0.402 71 D N 1.851 122.218 120.400 -0.054 0.000 2.400 71 D HA 0.068 4.706 4.640 -0.003 0.000 0.238 71 D C -0.816 175.451 176.300 -0.054 0.000 1.157 71 D CA 0.506 54.483 54.000 -0.037 0.000 0.889 71 D CB 0.807 41.595 40.800 -0.020 0.000 1.199 71 D HN 0.593 nan 8.370 nan 0.000 0.436 72 T N -1.434 113.104 114.554 -0.027 0.000 2.906 72 T HA 0.834 5.182 4.350 -0.003 0.000 0.295 72 T C -0.664 174.032 174.700 -0.006 0.000 1.061 72 T CA -1.009 61.079 62.100 -0.020 0.000 1.000 72 T CB 1.519 70.384 68.868 -0.005 0.000 1.103 72 T HN 0.442 nan 8.240 nan 0.000 0.486 73 K N -0.549 119.852 120.400 0.002 0.000 2.637 73 K HA 0.794 5.112 4.320 -0.003 0.000 0.248 73 K C 0.192 176.800 176.600 0.013 0.000 0.971 73 K CA -0.244 56.047 56.287 0.006 0.000 0.858 73 K CB 0.236 32.738 32.500 0.002 0.000 1.170 73 K HN 2.126 nan 8.250 nan 0.000 0.443 74 K N 0.207 120.615 120.400 0.013 0.000 3.200 74 K HA 0.123 4.441 4.320 -0.003 0.000 0.272 74 K C 1.939 178.551 176.600 0.020 0.000 1.150 74 K CA 1.848 58.145 56.287 0.016 0.000 0.801 74 K CB -2.759 29.751 32.500 0.017 0.000 1.269 74 K HN 2.801 nan 8.250 nan 0.000 0.500 75 G N -1.774 107.037 108.800 0.020 0.000 2.189 75 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.267 75 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.267 75 G C 0.189 175.106 174.900 0.028 0.000 0.975 75 G CA 0.905 46.019 45.100 0.023 0.000 0.644 75 G HN 1.140 nan 8.290 nan 0.000 0.537 76 K N 0.062 120.480 120.400 0.030 0.000 2.156 76 K HA 0.634 4.952 4.320 -0.003 0.000 0.254 76 K C 0.828 177.447 176.600 0.031 0.000 0.950 76 K CA -1.083 55.230 56.287 0.044 0.000 0.849 76 K CB 1.426 33.961 32.500 0.059 0.000 1.100 76 K HN 0.207 nan 8.250 nan 0.000 0.434 77 L N 2.012 123.259 121.223 0.041 0.000 2.485 77 L HA 0.092 4.430 4.340 -0.003 0.000 0.275 77 L C 0.730 177.540 176.870 -0.100 0.000 1.207 77 L CA -0.096 54.714 54.840 -0.049 0.000 0.855 77 L CB 0.004 42.047 42.059 -0.026 0.000 1.114 77 L HN 0.363 nan 8.230 nan 0.000 0.485 78 R N 2.773 123.120 120.500 -0.255 0.000 2.346 78 R HA 0.572 4.910 4.340 -0.003 0.000 0.311 78 R C -1.605 174.426 176.300 -0.448 0.000 0.983 78 R CA -0.131 55.852 56.100 -0.195 0.000 0.880 78 R CB 0.665 30.909 30.300 -0.094 0.000 1.100 78 R HN 0.259 nan 8.270 nan 0.000 0.453 79 F N 2.830 122.821 119.950 0.068 0.000 2.578 79 F HA 0.411 4.936 4.527 -0.003 0.000 0.311 79 F C -0.406 175.451 175.800 0.094 0.000 1.094 79 F CA -1.005 57.052 58.000 0.096 0.000 0.923 79 F CB 2.039 41.088 39.000 0.083 0.000 1.230 79 F HN 0.218 nan 8.300 nan 0.000 0.450 80 V N 4.704 124.810 119.914 0.320 0.000 2.649 80 V HA 0.509 4.627 4.120 -0.003 0.000 0.292 80 V C -0.134 176.058 176.094 0.163 0.000 1.055 80 V CA -0.589 61.814 62.300 0.173 0.000 1.023 80 V CB 0.748 32.638 31.823 0.112 0.000 0.992 80 V HN 0.584 nan 8.190 nan 0.000 0.480 81 R N 4.278 124.809 120.500 0.052 0.000 2.560 81 R HA 0.361 4.699 4.340 -0.003 0.000 0.270 81 R C -0.258 176.150 176.300 0.179 0.000 1.074 81 R CA -0.571 55.596 56.100 0.112 0.000 1.140 81 R CB -0.012 30.252 30.300 -0.060 0.000 1.073 81 R HN 0.712 nan 8.270 nan 0.000 0.527 82 N N 0.622 119.523 118.700 0.335 0.000 2.430 82 N HA 0.093 4.831 4.740 -0.003 0.000 0.265 82 N C -0.691 175.136 175.510 0.528 0.000 1.100 82 N CA 0.060 53.357 53.050 0.412 0.000 0.961 82 N CB 0.714 39.401 38.487 0.334 0.000 1.075 82 N HN 0.347 nan 8.380 nan 0.000 0.478 83 C N 3.519 123.051 119.300 0.387 0.000 2.271 83 C HA 0.290 4.748 4.460 -0.003 0.000 0.323 83 C C 0.603 175.648 174.990 0.092 0.000 1.245 83 C CA -1.142 58.004 59.018 0.213 0.000 1.548 83 C CB -1.171 26.589 27.740 0.033 0.000 2.214 83 C HN 0.641 nan 8.230 nan 0.000 0.477 84 F N 7.244 126.872 119.950 -0.538 0.000 2.623 84 F HA 0.166 4.692 4.527 -0.003 0.000 0.386 84 F C -0.999 174.437 175.800 -0.608 0.000 1.068 84 F CA -0.947 56.406 58.000 -1.078 0.000 1.265 84 F CB 0.854 38.683 39.000 -1.951 0.000 1.026 84 F HN 0.484 nan 8.300 nan 0.000 0.568 85 P HA 0.039 nan 4.420 nan 0.000 0.254 85 P C -0.773 176.243 177.300 -0.473 0.000 1.494 85 P CA 0.243 62.378 63.100 -1.608 0.000 0.961 85 P CB -0.057 30.769 31.700 -1.457 0.000 1.493 86 H N 0.089 119.252 119.070 0.155 0.000 2.496 86 H HA 0.279 4.833 4.556 -0.003 0.000 0.342 86 H C -0.233 175.404 175.328 0.515 0.000 1.170 86 H CA -0.144 56.112 56.048 0.347 0.000 1.274 86 H CB 1.230 31.212 29.762 0.367 0.000 1.538 86 H HN 0.203 nan 8.280 nan 0.000 0.542 87 H N 0.500 119.814 119.070 0.406 0.000 2.762 87 H HA 0.325 4.879 4.556 -0.003 0.000 0.310 87 H C 0.654 176.201 175.328 0.364 0.000 1.004 87 H CA 0.075 56.257 56.048 0.225 0.000 1.267 87 H CB 0.225 29.963 29.762 -0.039 0.000 1.437 87 H HN 1.000 nan 8.280 nan 0.000 0.498 88 G N 3.329 112.280 108.800 0.252 0.000 2.566 88 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.280 88 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.280 88 G C -0.851 174.207 174.900 0.264 0.000 1.225 88 G CA 0.209 45.438 45.100 0.216 0.000 0.966 88 G HN 0.629 nan 8.290 nan 0.000 0.560 89 Y N 0.937 121.249 120.300 0.020 0.000 2.359 89 Y HA 0.433 4.982 4.550 -0.003 0.000 0.330 89 Y C 1.885 177.476 175.900 -0.514 0.000 1.143 89 Y CA 0.377 58.259 58.100 -0.362 0.000 1.318 89 Y CB 0.855 39.112 38.460 -0.339 0.000 1.234 89 Y HN 0.601 nan 8.280 nan 0.000 0.522 90 I N -0.576 119.495 120.570 -0.832 0.000 3.812 90 I HA 0.281 4.449 4.170 -0.003 0.000 0.320 90 I C -0.612 174.951 176.117 -0.923 0.000 1.276 90 I CA 0.141 60.963 61.300 -0.797 0.000 1.164 90 I CB -0.327 37.170 38.000 -0.838 0.000 1.009 90 I HN 0.518 nan 8.210 nan 0.000 0.431 91 H N -0.748 118.074 119.070 -0.415 0.000 2.985 91 H HA 0.461 5.015 4.556 -0.003 0.000 0.360 91 H C -0.763 174.416 175.328 -0.249 0.000 1.221 91 H CA -0.997 54.864 56.048 -0.312 0.000 1.121 91 H CB 0.525 30.161 29.762 -0.210 0.000 1.854 91 H HN -0.054 nan 8.280 nan 0.000 0.551 92 N N 1.214 119.856 118.700 -0.096 0.000 2.442 92 N HA 0.038 4.776 4.740 -0.003 0.000 0.265 92 N C -1.166 174.298 175.510 -0.076 0.000 1.138 92 N CA 0.086 53.059 53.050 -0.127 0.000 0.956 92 N CB 0.399 38.791 38.487 -0.158 0.000 1.067 92 N HN 0.444 nan 8.380 nan 0.000 0.474 93 Y N 1.246 121.407 120.300 -0.232 0.000 2.360 93 Y HA 0.621 5.169 4.550 -0.003 0.000 0.337 93 Y C 0.657 176.402 175.900 -0.259 0.000 1.039 93 Y CA -0.055 57.905 58.100 -0.233 0.000 1.109 93 Y CB 1.049 39.361 38.460 -0.247 0.000 1.201 93 Y HN 0.591 nan 8.280 nan 0.000 0.458 94 G N 1.861 110.232 108.800 -0.715 0.000 2.588 94 G HA2 0.692 4.650 3.960 -0.003 0.000 0.281 94 G HA3 0.692 4.650 3.960 -0.003 0.000 0.281 94 G C -2.004 172.502 174.900 -0.658 0.000 1.223 94 G CA -0.305 44.469 45.100 -0.544 0.000 0.871 94 G HN 0.996 nan 8.290 nan 0.000 0.492 95 A N -1.346 121.171 122.820 -0.506 0.000 2.594 95 A HA 0.752 5.070 4.320 -0.003 0.000 0.291 95 A C -1.983 175.354 177.584 -0.411 0.000 1.105 95 A CA -0.584 51.155 52.037 -0.495 0.000 0.694 95 A CB 1.303 20.089 19.000 -0.355 0.000 1.291 95 A HN 0.739 nan 8.150 nan 0.000 0.410 96 F N 2.127 121.891 119.950 -0.309 0.000 2.411 96 F HA 0.457 4.982 4.527 -0.003 0.000 0.355 96 F C -1.690 173.946 175.800 -0.274 0.000 1.117 96 F CA -2.443 55.370 58.000 -0.313 0.000 1.139 96 F CB 1.148 39.921 39.000 -0.379 0.000 1.120 96 F HN 0.284 nan 8.300 nan 0.000 0.493 97 P HA 0.007 nan 4.420 nan 0.000 0.272 97 P C -0.766 176.380 177.300 -0.257 0.000 1.240 97 P CA 0.030 63.052 63.100 -0.130 0.000 0.791 97 P CB 0.668 32.281 31.700 -0.146 0.000 0.978 98 Q N -2.408 117.129 119.800 -0.437 0.000 2.475 98 Q HA -0.146 4.192 4.340 -0.003 0.000 0.280 98 Q C -0.143 175.587 176.000 -0.450 0.000 1.234 98 Q CA 1.074 56.131 55.803 -1.242 0.000 0.873 98 Q CB -2.443 25.576 28.738 -1.199 0.000 1.256 98 Q HN 0.812 nan 8.270 nan 0.000 0.475 99 T N -3.527 111.046 114.554 0.031 0.000 2.896 99 T HA 0.735 5.083 4.350 -0.003 0.000 0.297 99 T C -1.418 173.646 174.700 0.607 0.000 1.108 99 T CA -0.787 61.507 62.100 0.323 0.000 1.004 99 T CB 2.427 71.391 68.868 0.161 0.000 1.159 99 T HN 0.342 nan 8.240 nan 0.000 0.499 100 W N 1.082 122.598 121.300 0.361 0.000 3.800 100 W HA 0.437 5.095 4.660 -0.003 0.000 0.299 100 W C -1.754 174.912 176.519 0.244 0.000 1.231 100 W CA -0.758 56.804 57.345 0.361 0.000 1.232 100 W CB 1.342 31.107 29.460 0.509 0.000 1.291 100 W HN 0.863 nan 8.180 nan 0.000 0.514 101 E N 4.038 124.117 120.200 -0.202 0.000 1.963 101 E HA 0.019 4.367 4.350 -0.003 0.000 0.274 101 E C -0.418 175.694 176.600 -0.814 0.000 1.061 101 E CA -0.400 55.818 56.400 -0.303 0.000 0.847 101 E CB 0.731 30.373 29.700 -0.096 0.000 1.083 101 E HN 0.203 nan 8.360 nan 0.000 0.402 102 D N 4.711 124.589 120.400 -0.869 0.000 2.502 102 D HA -0.051 4.587 4.640 -0.003 0.000 0.249 102 D C -1.333 174.653 176.300 -0.523 0.000 1.188 102 D CA -1.443 51.931 54.000 -1.044 0.000 0.890 102 D CB 0.965 41.489 40.800 -0.461 0.000 1.140 102 D HN 0.224 nan 8.370 nan 0.000 0.505 103 P HA -0.022 nan 4.420 nan 0.000 0.241 103 P C 0.089 177.342 177.300 -0.078 0.000 1.191 103 P CA 0.334 63.336 63.100 -0.163 0.000 0.771 103 P CB 0.442 32.108 31.700 -0.056 0.000 0.929 104 N N 0.018 118.674 118.700 -0.072 0.000 2.279 104 N HA 0.160 4.898 4.740 -0.003 0.000 0.226 104 N C -0.361 175.138 175.510 -0.019 0.000 1.126 104 N CA 0.093 53.135 53.050 -0.014 0.000 0.846 104 N CB 1.338 39.843 38.487 0.030 0.000 1.050 104 N HN 0.047 nan 8.380 nan 0.000 0.502 105 V N 0.350 120.241 119.914 -0.039 0.000 2.808 105 V HA 0.267 4.385 4.120 -0.003 0.000 0.308 105 V C -0.468 175.628 176.094 0.004 0.000 1.099 105 V CA -0.682 61.611 62.300 -0.013 0.000 0.920 105 V CB 2.408 34.223 31.823 -0.013 0.000 1.014 105 V HN -0.029 nan 8.190 nan 0.000 0.425 106 S N 2.943 118.656 115.700 0.022 0.000 2.475 106 S HA 0.467 4.935 4.470 -0.003 0.000 0.298 106 S C -0.530 174.124 174.600 0.089 0.000 1.119 106 S CA -0.451 57.773 58.200 0.039 0.000 1.085 106 S CB 0.700 63.907 63.200 0.012 0.000 1.028 106 S HN 0.808 nan 8.310 nan 0.000 0.489 107 H N 3.459 122.561 119.070 0.053 0.000 2.652 107 H HA 0.169 4.723 4.556 -0.003 0.000 0.349 107 H C -2.083 173.304 175.328 0.098 0.000 1.099 107 H CA -1.655 54.465 56.048 0.121 0.000 1.417 107 H CB 1.169 31.078 29.762 0.244 0.000 1.457 107 H HN 0.298 nan 8.280 nan 0.000 0.568 108 P HA -0.115 nan 4.420 nan 0.000 0.214 108 P C 0.855 178.070 177.300 -0.142 0.000 1.162 108 P CA 1.418 64.343 63.100 -0.292 0.000 0.879 108 P CB 0.246 31.771 31.700 -0.291 0.000 0.786 109 E N -1.474 118.662 120.200 -0.107 0.000 2.347 109 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 109 E C 1.385 178.109 176.600 0.206 0.000 1.008 109 E CA 1.430 58.000 56.400 0.282 0.000 0.852 109 E CB -0.221 29.897 29.700 0.696 0.000 0.783 109 E HN 0.393 nan 8.360 nan 0.000 0.505 110 T N -3.998 110.707 114.554 0.251 0.000 2.971 110 T HA 0.198 4.546 4.350 -0.003 0.000 0.252 110 T C 1.234 175.904 174.700 -0.050 0.000 1.022 110 T CA 0.522 62.596 62.100 -0.043 0.000 0.980 110 T CB 0.376 69.134 68.868 -0.184 0.000 1.044 110 T HN 0.075 nan 8.240 nan 0.000 0.501 111 K N -0.016 120.393 120.400 0.015 0.000 3.130 111 K HA 0.072 4.390 4.320 -0.003 0.000 0.282 111 K C 0.374 176.957 176.600 -0.027 0.000 1.145 111 K CA 1.439 57.719 56.287 -0.012 0.000 0.831 111 K CB -2.713 29.770 32.500 -0.027 0.000 1.226 111 K HN 1.681 nan 8.250 nan 0.000 0.478 112 A N -0.757 122.044 122.820 -0.033 0.000 2.384 112 A HA 0.897 5.215 4.320 -0.003 0.000 0.312 112 A C 0.763 178.326 177.584 -0.035 0.000 1.113 112 A CA -0.058 51.944 52.037 -0.058 0.000 0.779 112 A CB 1.575 20.506 19.000 -0.114 0.000 1.307 112 A HN 1.726 nan 8.150 nan 0.000 0.436 113 V N -0.279 119.608 119.914 -0.045 0.000 3.264 113 V HA 0.720 4.838 4.120 -0.003 0.000 0.304 113 V C 0.852 176.907 176.094 -0.064 0.000 1.086 113 V CA 0.036 62.311 62.300 -0.040 0.000 1.090 113 V CB 0.311 32.108 31.823 -0.044 0.000 1.112 113 V HN 1.423 nan 8.190 nan 0.000 0.472 114 G N 0.924 109.678 108.800 -0.078 0.000 2.634 114 G HA2 0.340 4.298 3.960 -0.003 0.000 0.255 114 G HA3 0.340 4.298 3.960 -0.003 0.000 0.255 114 G C 0.062 174.896 174.900 -0.111 0.000 1.205 114 G CA 0.209 45.249 45.100 -0.101 0.000 0.884 114 G HN 1.131 nan 8.290 nan 0.000 0.549 115 D N -2.016 118.328 120.400 -0.092 0.000 2.328 115 D HA 0.011 4.649 4.640 -0.003 0.000 0.221 115 D C 0.913 177.204 176.300 -0.014 0.000 1.072 115 D CA -0.398 53.571 54.000 -0.052 0.000 0.850 115 D CB -0.027 40.750 40.800 -0.038 0.000 0.922 115 D HN 0.351 nan 8.370 nan 0.000 0.516 116 N N 0.058 118.713 118.700 -0.075 0.000 2.780 116 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 116 N C -1.584 174.114 175.510 0.313 0.000 1.102 116 N CA 0.897 54.001 53.050 0.091 0.000 0.697 116 N CB -0.947 37.662 38.487 0.202 0.000 1.028 116 N HN 0.400 nan 8.380 nan 0.000 0.554 117 D N -1.903 118.623 120.400 0.210 0.000 2.622 117 D HA 0.413 5.051 4.640 -0.003 0.000 0.255 117 D C -2.692 173.705 176.300 0.162 0.000 1.246 117 D CA -1.139 52.985 54.000 0.206 0.000 0.795 117 D CB 1.613 42.445 40.800 0.053 0.000 1.369 117 D HN -0.145 nan 8.370 nan 0.000 0.425 118 P HA 0.125 nan 4.420 nan 0.000 0.268 118 P C 0.002 177.277 177.300 -0.042 0.000 1.208 118 P CA -0.070 63.010 63.100 -0.034 0.000 0.777 118 P CB 0.635 32.159 31.700 -0.294 0.000 0.875 119 I N 2.502 123.061 120.570 -0.017 0.000 2.618 119 I HA -0.008 4.160 4.170 -0.003 0.000 0.284 119 I C 0.197 176.168 176.117 -0.244 0.000 1.146 119 I CA 0.029 61.290 61.300 -0.065 0.000 1.425 119 I CB 0.283 38.269 38.000 -0.023 0.000 1.383 119 I HN 0.247 nan 8.210 nan 0.000 0.562 120 D N 6.741 126.988 120.400 -0.255 0.000 2.382 120 D HA 0.262 4.900 4.640 -0.003 0.000 0.245 120 D C -0.566 175.379 176.300 -0.592 0.000 1.120 120 D CA 0.116 53.850 54.000 -0.445 0.000 0.890 120 D CB 1.579 42.191 40.800 -0.312 0.000 1.201 120 D HN 0.130 nan 8.370 nan 0.000 0.433 121 V N 2.668 122.099 119.914 -0.805 0.000 2.656 121 V HA 0.356 4.474 4.120 -0.003 0.000 0.307 121 V C -0.034 175.665 176.094 -0.659 0.000 1.051 121 V CA -0.857 60.970 62.300 -0.788 0.000 0.893 121 V CB 1.875 33.068 31.823 -1.051 0.000 0.999 121 V HN 0.308 nan 8.190 nan 0.000 0.426 122 L N 3.758 124.689 121.223 -0.487 0.000 2.294 122 L HA 0.566 4.904 4.340 -0.003 0.000 0.283 122 L C 0.052 176.721 176.870 -0.336 0.000 1.015 122 L CA -0.252 54.338 54.840 -0.416 0.000 0.831 122 L CB 1.427 43.145 42.059 -0.568 0.000 1.217 122 L HN 0.604 nan 8.230 nan 0.000 0.420 123 E N 4.726 124.773 120.200 -0.256 0.000 2.115 123 E HA 0.171 4.519 4.350 -0.003 0.000 0.282 123 E C 0.469 176.974 176.600 -0.159 0.000 0.987 123 E CA -0.379 55.899 56.400 -0.203 0.000 0.797 123 E CB 1.654 31.240 29.700 -0.190 0.000 1.086 123 E HN 0.714 nan 8.360 nan 0.000 0.397 124 I N 1.607 122.063 120.570 -0.189 0.000 3.812 124 I HA 0.348 4.516 4.170 -0.003 0.000 0.320 124 I C 0.859 176.860 176.117 -0.193 0.000 1.276 124 I CA -0.554 60.612 61.300 -0.224 0.000 1.164 124 I CB 0.195 37.949 38.000 -0.411 0.000 1.009 124 I HN 0.269 nan 8.210 nan 0.000 0.431 125 G N 2.052 110.789 108.800 -0.105 0.000 2.699 125 G HA2 0.056 4.014 3.960 -0.003 0.000 0.246 125 G HA3 0.056 4.014 3.960 -0.003 0.000 0.246 125 G C 0.792 175.707 174.900 0.024 0.000 1.219 125 G CA 0.242 45.340 45.100 -0.003 0.000 0.866 125 G HN 0.653 nan 8.290 nan 0.000 0.572 126 E N -0.991 119.256 120.200 0.079 0.000 2.150 126 E HA -0.053 4.295 4.350 -0.003 0.000 0.193 126 E C 0.720 177.334 176.600 0.025 0.000 0.985 126 E CA 0.947 57.389 56.400 0.070 0.000 0.814 126 E CB -0.283 29.474 29.700 0.095 0.000 0.752 126 E HN 0.275 nan 8.360 nan 0.000 0.466 127 T N 1.732 116.295 114.554 0.015 0.000 2.907 127 T HA 0.301 4.649 4.350 -0.003 0.000 0.298 127 T C 0.299 174.983 174.700 -0.026 0.000 1.017 127 T CA -0.423 61.686 62.100 0.015 0.000 1.118 127 T CB 1.007 69.892 68.868 0.029 0.000 0.948 127 T HN 0.083 nan 8.240 nan 0.000 0.531 128 I N 2.660 123.226 120.570 -0.008 0.000 2.416 128 I HA 0.384 4.552 4.170 -0.003 0.000 0.288 128 I C 0.906 177.027 176.117 0.006 0.000 1.051 128 I CA -0.545 60.731 61.300 -0.039 0.000 1.375 128 I CB 0.749 38.754 38.000 0.009 0.000 1.407 128 I HN 0.691 nan 8.210 nan 0.000 0.516 129 A N 6.865 129.660 122.820 -0.042 0.000 2.246 129 A HA 0.606 4.924 4.320 -0.003 0.000 0.291 129 A C -0.845 176.753 177.584 0.023 0.000 1.103 129 A CA -0.194 51.812 52.037 -0.052 0.000 0.844 129 A CB 0.502 19.397 19.000 -0.175 0.000 1.136 129 A HN 0.665 nan 8.150 nan 0.000 0.500 130 Y N -2.397 117.890 120.300 -0.022 0.000 2.509 130 Y HA 0.655 5.203 4.550 -0.003 0.000 0.341 130 Y C 0.185 176.077 175.900 -0.015 0.000 1.038 130 Y CA -1.112 56.984 58.100 -0.007 0.000 1.089 130 Y CB 0.150 38.618 38.460 0.014 0.000 1.241 130 Y HN 0.441 nan 8.280 nan 0.000 0.468 131 T N 2.626 117.255 114.554 0.125 0.000 2.871 131 T HA 0.363 4.711 4.350 -0.003 0.000 0.296 131 T C 1.096 175.829 174.700 0.055 0.000 0.998 131 T CA 1.633 63.763 62.100 0.050 0.000 1.162 131 T CB -0.168 68.775 68.868 0.125 0.000 0.947 131 T HN 1.455 nan 8.240 nan 0.000 0.536 132 G N 2.778 111.533 108.800 -0.075 0.000 2.157 132 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.239 132 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.239 132 G C 0.047 174.867 174.900 -0.134 0.000 0.982 132 G CA 0.185 45.247 45.100 -0.063 0.000 0.650 132 G HN 0.826 nan 8.290 nan 0.000 0.527 133 Q N 0.178 119.732 119.800 -0.411 0.000 2.340 133 Q HA 0.533 4.871 4.340 -0.003 0.000 0.249 133 Q C -0.275 175.524 176.000 -0.335 0.000 0.957 133 Q CA -0.383 55.052 55.803 -0.613 0.000 0.882 133 Q CB 1.160 29.135 28.738 -1.272 0.000 1.235 133 Q HN 0.265 nan 8.270 nan 0.000 0.439 134 V N 4.896 124.676 119.914 -0.222 0.000 2.313 134 V HA 0.331 4.449 4.120 -0.003 0.000 0.278 134 V C -0.507 175.514 176.094 -0.121 0.000 1.017 134 V CA -0.531 61.643 62.300 -0.210 0.000 0.823 134 V CB 1.094 32.715 31.823 -0.336 0.000 1.010 134 V HN 0.740 nan 8.190 nan 0.000 0.443 135 K N 3.393 123.720 120.400 -0.121 0.000 2.166 135 K HA 0.638 4.957 4.320 -0.003 0.000 0.245 135 K C -0.587 176.001 176.600 -0.019 0.000 0.967 135 K CA -0.769 55.478 56.287 -0.066 0.000 0.863 135 K CB 1.857 34.303 32.500 -0.090 0.000 1.107 135 K HN 0.574 nan 8.250 nan 0.000 0.436 136 Q N 1.601 121.405 119.800 0.007 0.000 2.325 136 Q HA 0.380 4.718 4.340 -0.003 0.000 0.262 136 Q C -0.789 175.236 176.000 0.041 0.000 0.968 136 Q CA -0.832 54.989 55.803 0.031 0.000 0.877 136 Q CB 1.747 30.500 28.738 0.024 0.000 1.253 136 Q HN 0.445 nan 8.270 nan 0.000 0.448 137 V N -0.487 119.482 119.914 0.093 0.000 3.001 137 V HA 0.695 4.813 4.120 -0.003 0.000 0.314 137 V C -0.980 175.216 176.094 0.170 0.000 1.099 137 V CA -1.153 61.209 62.300 0.104 0.000 0.989 137 V CB 2.077 33.958 31.823 0.097 0.000 1.040 137 V HN 0.738 nan 8.190 nan 0.000 0.434 138 K N 2.550 123.027 120.400 0.128 0.000 2.164 138 K HA 0.882 5.200 4.320 -0.003 0.000 0.258 138 K C -0.287 176.415 176.600 0.170 0.000 0.951 138 K CA -0.291 56.091 56.287 0.157 0.000 0.844 138 K CB 2.151 34.696 32.500 0.075 0.000 1.099 138 K HN 1.200 nan 8.250 nan 0.000 0.435 139 A N 3.481 126.447 122.820 0.244 0.000 2.354 139 A HA 0.397 4.715 4.320 -0.003 0.000 0.269 139 A C 0.460 178.094 177.584 0.083 0.000 1.109 139 A CA -0.756 51.367 52.037 0.143 0.000 0.800 139 A CB 0.081 19.160 19.000 0.132 0.000 1.045 139 A HN 0.885 nan 8.150 nan 0.000 0.489 140 L N 1.459 122.700 121.223 0.030 0.000 2.766 140 L HA 0.453 4.791 4.340 -0.003 0.000 0.241 140 L C 1.074 177.952 176.870 0.013 0.000 1.080 140 L CA 0.618 55.471 54.840 0.022 0.000 0.909 140 L CB 0.367 42.429 42.059 0.004 0.000 1.277 140 L HN 0.874 nan 8.230 nan 0.000 0.510 141 G N -0.153 108.644 108.800 -0.005 0.000 2.428 141 G HA2 0.554 4.512 3.960 -0.003 0.000 0.304 141 G HA3 0.554 4.512 3.960 -0.003 0.000 0.304 141 G C -2.205 172.686 174.900 -0.014 0.000 1.303 141 G CA -0.311 44.786 45.100 -0.005 0.000 0.825 141 G HN -0.133 nan 8.290 nan 0.000 0.484 142 I N -0.559 120.014 120.570 0.005 0.000 2.785 142 I HA 0.613 4.782 4.170 -0.003 0.000 0.293 142 I C -1.142 175.052 176.117 0.128 0.000 1.446 142 I CA -1.036 60.293 61.300 0.049 0.000 1.028 142 I CB 2.051 40.080 38.000 0.048 0.000 1.349 142 I HN 0.616 nan 8.210 nan 0.000 0.438 143 M N 5.811 125.527 119.600 0.194 0.000 2.664 143 M HA 0.712 5.190 4.480 -0.003 0.000 0.314 143 M C -0.687 175.806 176.300 0.322 0.000 1.200 143 M CA -0.795 54.667 55.300 0.270 0.000 0.916 143 M CB 2.143 34.897 32.600 0.256 0.000 1.717 143 M HN 0.601 nan 8.290 nan 0.000 0.470 144 A N 2.540 125.516 122.820 0.260 0.000 2.360 144 A HA 0.660 4.978 4.320 -0.003 0.000 0.309 144 A C -1.326 176.043 177.584 -0.359 0.000 1.311 144 A CA -0.548 51.397 52.037 -0.154 0.000 0.805 144 A CB 0.471 19.246 19.000 -0.374 0.000 1.144 144 A HN 0.708 nan 8.150 nan 0.000 0.486 145 L N 3.135 124.041 121.223 -0.529 0.000 2.312 145 L HA 0.580 4.918 4.340 -0.003 0.000 0.281 145 L C -0.711 175.835 176.870 -0.540 0.000 1.070 145 L CA -0.192 54.177 54.840 -0.784 0.000 0.805 145 L CB 0.920 42.551 42.059 -0.712 0.000 1.174 145 L HN 0.592 nan 8.230 nan 0.000 0.434 146 L N 4.970 125.909 121.223 -0.472 0.000 2.265 146 L HA 0.462 4.800 4.340 -0.003 0.000 0.289 146 L C -0.847 175.883 176.870 -0.234 0.000 1.033 146 L CA -0.355 54.292 54.840 -0.322 0.000 0.814 146 L CB 1.247 43.149 42.059 -0.262 0.000 1.203 146 L HN 0.557 nan 8.230 nan 0.000 0.423 147 D N 3.026 123.314 120.400 -0.186 0.000 2.696 147 D HA 0.344 4.983 4.640 -0.003 0.000 0.251 147 D C 0.492 176.734 176.300 -0.096 0.000 1.188 147 D CA 0.537 54.466 54.000 -0.118 0.000 0.876 147 D CB 1.700 42.454 40.800 -0.078 0.000 1.334 147 D HN 0.621 nan 8.370 nan 0.000 0.540 148 E N 1.714 121.865 120.200 -0.080 0.000 2.440 148 E HA -0.108 4.240 4.350 -0.003 0.000 0.246 148 E C 1.105 177.664 176.600 -0.067 0.000 1.165 148 E CA 1.656 58.017 56.400 -0.065 0.000 0.726 148 E CB -2.510 27.159 29.700 -0.051 0.000 1.271 148 E HN 1.631 nan 8.360 nan 0.000 0.397 149 G N -1.629 107.122 108.800 -0.083 0.000 2.148 149 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.254 149 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.254 149 G C 0.028 174.870 174.900 -0.095 0.000 0.981 149 G CA 0.775 45.826 45.100 -0.082 0.000 0.670 149 G HN 1.296 nan 8.290 nan 0.000 0.528 150 E N 0.076 120.206 120.200 -0.116 0.000 2.227 150 E HA 0.538 4.886 4.350 -0.003 0.000 0.268 150 E C -0.526 175.946 176.600 -0.213 0.000 0.907 150 E CA -0.731 55.589 56.400 -0.134 0.000 0.786 150 E CB 1.405 31.045 29.700 -0.101 0.000 1.191 150 E HN 0.073 nan 8.360 nan 0.000 0.411 151 T N 1.666 116.060 114.554 -0.266 0.000 2.737 151 T HA 0.087 4.436 4.350 -0.003 0.000 0.296 151 T C -0.497 173.931 174.700 -0.454 0.000 0.922 151 T CA -0.213 61.597 62.100 -0.484 0.000 1.079 151 T CB 0.223 68.706 68.868 -0.643 0.000 0.892 151 T HN 0.295 nan 8.240 nan 0.000 0.514 152 D N 3.511 123.639 120.400 -0.452 0.000 2.485 152 D HA 0.202 4.840 4.640 -0.003 0.000 0.256 152 D C -0.571 175.560 176.300 -0.282 0.000 1.141 152 D CA -0.777 53.051 54.000 -0.286 0.000 0.942 152 D CB 0.188 40.854 40.800 -0.222 0.000 1.003 152 D HN 0.471 nan 8.370 nan 0.000 0.507 153 W N 2.881 124.093 121.300 -0.147 0.000 2.158 153 W HA 0.218 4.876 4.660 -0.003 0.000 0.339 153 W C 0.917 177.314 176.519 -0.204 0.000 1.294 153 W CA -0.413 56.848 57.345 -0.140 0.000 1.231 153 W CB 0.797 30.195 29.460 -0.103 0.000 1.143 153 W HN -0.097 nan 8.180 nan 0.000 0.571 154 K N 2.886 123.323 120.400 0.061 0.000 2.579 154 K HA 0.343 4.661 4.320 -0.003 0.000 0.250 154 K C -1.083 175.450 176.600 -0.112 0.000 0.952 154 K CA -0.871 55.330 56.287 -0.142 0.000 0.857 154 K CB 1.360 33.684 32.500 -0.293 0.000 1.123 154 K HN 0.201 nan 8.250 nan 0.000 0.433 155 V N 4.197 123.988 119.914 -0.205 0.000 2.583 155 V HA 0.255 4.373 4.120 -0.003 0.000 0.287 155 V C 0.613 176.566 176.094 -0.234 0.000 1.051 155 V CA -0.620 61.560 62.300 -0.200 0.000 1.010 155 V CB 0.819 32.482 31.823 -0.267 0.000 0.988 155 V HN 0.487 nan 8.190 nan 0.000 0.478 156 I N 4.416 124.891 120.570 -0.158 0.000 2.315 156 I HA 0.683 4.852 4.170 -0.003 0.000 0.291 156 I C 0.401 176.434 176.117 -0.139 0.000 1.006 156 I CA 0.145 61.344 61.300 -0.169 0.000 1.265 156 I CB 0.709 38.641 38.000 -0.115 0.000 1.387 156 I HN 0.756 nan 8.210 nan 0.000 0.475 157 A N 7.384 130.103 122.820 -0.167 0.000 2.530 157 A HA 0.921 5.239 4.320 -0.003 0.000 0.288 157 A C -1.156 176.362 177.584 -0.111 0.000 1.172 157 A CA -0.629 51.348 52.037 -0.099 0.000 0.733 157 A CB 2.568 21.516 19.000 -0.087 0.000 1.320 157 A HN 0.663 nan 8.150 nan 0.000 0.419 158 I N 0.258 120.794 120.570 -0.057 0.000 2.692 158 I HA 0.274 4.443 4.170 -0.003 0.000 0.293 158 I C -1.221 174.883 176.117 -0.022 0.000 1.200 158 I CA -0.572 60.691 61.300 -0.062 0.000 1.036 158 I CB 1.815 39.779 38.000 -0.059 0.000 1.258 158 I HN 0.783 nan 8.210 nan 0.000 0.421 159 D N 5.581 125.963 120.400 -0.030 0.000 2.533 159 D HA -0.060 4.578 4.640 -0.003 0.000 0.236 159 D C 1.042 177.343 176.300 0.002 0.000 1.137 159 D CA 0.440 54.432 54.000 -0.014 0.000 0.867 159 D CB 1.066 41.855 40.800 -0.020 0.000 1.170 159 D HN 0.526 nan 8.370 nan 0.000 0.474 160 I N 3.915 124.490 120.570 0.009 0.000 2.567 160 I HA -0.229 3.939 4.170 -0.003 0.000 0.257 160 I C 1.586 177.708 176.117 0.007 0.000 1.184 160 I CA 0.875 62.180 61.300 0.010 0.000 1.451 160 I CB -0.159 37.847 38.000 0.011 0.000 1.089 160 I HN 0.390 nan 8.210 nan 0.000 0.441 161 N N 0.283 118.988 118.700 0.009 0.000 2.322 161 N HA -0.018 4.720 4.740 -0.003 0.000 0.194 161 N C 0.069 175.588 175.510 0.014 0.000 1.126 161 N CA 0.140 53.197 53.050 0.012 0.000 0.845 161 N CB -0.293 38.204 38.487 0.017 0.000 0.976 161 N HN 0.411 nan 8.380 nan 0.000 0.475 162 D N 0.621 121.029 120.400 0.014 0.000 2.350 162 D HA 0.114 4.752 4.640 -0.003 0.000 0.249 162 D C -1.434 174.875 176.300 0.015 0.000 1.119 162 D CA -1.732 52.283 54.000 0.024 0.000 0.886 162 D CB 1.709 42.532 40.800 0.039 0.000 1.195 162 D HN -0.103 nan 8.370 nan 0.000 0.437 163 P HA -0.109 nan 4.420 nan 0.000 0.220 163 P C 0.609 177.892 177.300 -0.029 0.000 1.144 163 P CA 1.043 64.142 63.100 -0.002 0.000 0.800 163 P CB 0.201 31.904 31.700 0.006 0.000 0.772 164 L N -2.810 118.395 121.223 -0.031 0.000 2.693 164 L HA 0.268 4.606 4.340 -0.003 0.000 0.235 164 L C 2.066 178.877 176.870 -0.098 0.000 1.127 164 L CA -0.039 54.735 54.840 -0.111 0.000 0.914 164 L CB -0.411 41.562 42.059 -0.143 0.000 1.193 164 L HN -0.116 nan 8.230 nan 0.000 0.502 165 A N 1.882 124.683 122.820 -0.032 0.000 1.884 165 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 165 A C -0.158 177.404 177.584 -0.036 0.000 1.197 165 A CA 1.994 54.020 52.037 -0.018 0.000 0.637 165 A CB -1.753 17.245 19.000 -0.004 0.000 0.827 165 A HN 0.281 nan 8.150 nan 0.000 0.450 166 P HA -0.121 nan 4.420 nan 0.000 0.226 166 P C 0.633 177.900 177.300 -0.055 0.000 1.153 166 P CA 0.968 64.046 63.100 -0.038 0.000 0.777 166 P CB -0.039 31.643 31.700 -0.030 0.000 0.794 167 K N -0.409 119.914 120.400 -0.129 0.000 2.305 167 K HA 0.124 4.443 4.320 -0.003 0.000 0.199 167 K C 1.068 177.606 176.600 -0.103 0.000 1.047 167 K CA 0.295 56.465 56.287 -0.194 0.000 0.976 167 K CB -0.070 32.072 32.500 -0.597 0.000 0.765 167 K HN 0.324 nan 8.250 nan 0.000 0.474 168 L N 2.338 123.521 121.223 -0.065 0.000 2.265 168 L HA 0.238 4.576 4.340 -0.003 0.000 0.289 168 L C 0.722 177.616 176.870 0.040 0.000 1.033 168 L CA -0.316 54.545 54.840 0.036 0.000 0.814 168 L CB 0.850 42.945 42.059 0.059 0.000 1.203 168 L HN 0.014 nan 8.230 nan 0.000 0.423 169 N N 0.511 119.248 118.700 0.061 0.000 2.360 169 N HA 0.122 4.860 4.740 -0.003 0.000 0.211 169 N C -0.351 175.190 175.510 0.051 0.000 1.147 169 N CA 0.092 53.171 53.050 0.048 0.000 0.866 169 N CB 1.331 39.844 38.487 0.044 0.000 1.206 169 N HN 0.529 nan 8.380 nan 0.000 0.478 170 D N -0.317 120.120 120.400 0.061 0.000 2.583 170 D HA 0.210 4.848 4.640 -0.003 0.000 0.248 170 D C 0.720 177.054 176.300 0.056 0.000 1.209 170 D CA -0.680 53.351 54.000 0.052 0.000 0.848 170 D CB 2.271 43.098 40.800 0.046 0.000 1.431 170 D HN -0.233 nan 8.370 nan 0.000 0.436 171 I N 1.784 122.378 120.570 0.039 0.000 2.367 171 I HA -0.271 3.897 4.170 -0.003 0.000 0.256 171 I C 1.484 177.631 176.117 0.050 0.000 1.132 171 I CA 1.901 63.221 61.300 0.033 0.000 1.397 171 I CB 0.076 38.082 38.000 0.011 0.000 1.074 171 I HN 0.379 nan 8.210 nan 0.000 0.435 172 E N 0.266 120.498 120.200 0.053 0.000 2.208 172 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 172 E C 1.780 178.434 176.600 0.091 0.000 0.988 172 E CA 1.151 57.585 56.400 0.057 0.000 0.828 172 E CB -0.305 29.421 29.700 0.044 0.000 0.763 172 E HN 0.531 nan 8.360 nan 0.000 0.478 173 D N -0.219 120.261 120.400 0.133 0.000 2.219 173 D HA -0.089 4.549 4.640 -0.003 0.000 0.205 173 D C 1.811 178.309 176.300 0.330 0.000 0.970 173 D CA 0.522 54.665 54.000 0.238 0.000 0.851 173 D CB -0.013 40.944 40.800 0.261 0.000 0.943 173 D HN 0.064 nan 8.370 nan 0.000 0.488 174 V N 0.969 121.026 119.914 0.239 0.000 2.343 174 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 174 V C 2.362 178.644 176.094 0.312 0.000 1.051 174 V CA 1.570 64.040 62.300 0.285 0.000 1.036 174 V CB -0.360 31.517 31.823 0.089 0.000 0.654 174 V HN 0.081 nan 8.190 nan 0.000 0.451 175 E N 0.803 121.105 120.200 0.170 0.000 2.409 175 E HA -0.108 4.240 4.350 -0.003 0.000 0.198 175 E C 1.997 178.632 176.600 0.059 0.000 1.024 175 E CA 1.381 57.851 56.400 0.116 0.000 0.861 175 E CB -0.184 29.555 29.700 0.065 0.000 0.788 175 E HN 0.602 nan 8.360 nan 0.000 0.521 176 K N -0.725 119.690 120.400 0.025 0.000 2.262 176 K HA 0.016 4.334 4.320 -0.003 0.000 0.200 176 K C 1.490 177.833 176.600 -0.427 0.000 1.049 176 K CA 1.150 57.312 56.287 -0.209 0.000 0.979 176 K CB -0.463 31.862 32.500 -0.291 0.000 0.773 176 K HN 0.299 nan 8.250 nan 0.000 0.474 177 Y N -1.775 118.559 120.300 0.058 0.000 2.462 177 Y HA 0.378 4.926 4.550 -0.003 0.000 0.253 177 Y C 0.158 175.785 175.900 -0.454 0.000 1.095 177 Y CA -0.583 57.413 58.100 -0.174 0.000 1.283 177 Y CB 0.779 39.115 38.460 -0.207 0.000 1.138 177 Y HN 0.144 nan 8.280 nan 0.000 0.522 178 F N 1.518 121.548 119.950 0.133 0.000 2.577 178 F HA 0.371 4.896 4.527 -0.003 0.000 0.342 178 F C -2.538 173.298 175.800 0.060 0.000 1.479 178 F CA -3.153 54.904 58.000 0.095 0.000 1.110 178 F CB 0.143 39.202 39.000 0.097 0.000 1.306 178 F HN -0.212 nan 8.300 nan 0.000 0.554 179 P HA 0.068 nan 4.420 nan 0.000 0.260 179 P C 1.008 178.370 177.300 0.104 0.000 1.172 179 P CA 1.495 64.650 63.100 0.092 0.000 0.760 179 P CB 1.058 32.778 31.700 0.032 0.000 0.773 180 G N 2.458 111.314 108.800 0.093 0.000 2.225 180 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.254 180 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.254 180 G C 0.648 175.612 174.900 0.106 0.000 0.988 180 G CA 0.272 45.424 45.100 0.087 0.000 0.625 180 G HN 0.551 nan 8.290 nan 0.000 0.527 181 L N 0.879 122.185 121.223 0.137 0.000 2.046 181 L HA 0.214 4.552 4.340 -0.003 0.000 0.208 181 L C 2.712 179.643 176.870 0.102 0.000 1.077 181 L CA 2.580 57.496 54.840 0.127 0.000 0.747 181 L CB -0.488 41.663 42.059 0.154 0.000 0.896 181 L HN 0.432 nan 8.230 nan 0.000 0.432 182 L N -0.762 120.514 121.223 0.089 0.000 2.093 182 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 182 L C 3.102 180.004 176.870 0.053 0.000 1.085 182 L CA 1.471 56.352 54.840 0.069 0.000 0.755 182 L CB -0.823 41.264 42.059 0.046 0.000 0.904 182 L HN 0.339 nan 8.230 nan 0.000 0.435 183 R N 0.275 120.804 120.500 0.048 0.000 2.075 183 R HA -0.023 4.315 4.340 -0.003 0.000 0.232 183 R C 2.296 178.630 176.300 0.058 0.000 1.126 183 R CA 1.484 57.603 56.100 0.031 0.000 0.963 183 R CB -1.546 28.775 30.300 0.035 0.000 0.858 183 R HN 0.477 nan 8.270 nan 0.000 0.435 184 A N 0.288 123.162 122.820 0.089 0.000 1.902 184 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 184 A C 2.550 180.171 177.584 0.061 0.000 1.181 184 A CA 2.089 54.194 52.037 0.112 0.000 0.623 184 A CB -0.883 18.200 19.000 0.139 0.000 0.818 184 A HN 0.488 nan 8.150 nan 0.000 0.443 185 T N 0.625 115.239 114.554 0.100 0.000 2.684 185 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 185 T C 1.915 176.798 174.700 0.305 0.000 1.036 185 T CA 1.409 63.644 62.100 0.227 0.000 1.148 185 T CB -0.453 68.601 68.868 0.309 0.000 0.863 185 T HN 0.522 nan 8.240 nan 0.000 0.436 186 N N 0.775 119.555 118.700 0.133 0.000 2.043 186 N HA -0.152 4.586 4.740 -0.003 0.000 0.193 186 N C 2.024 177.585 175.510 0.086 0.000 1.037 186 N CA 1.323 54.329 53.050 -0.074 0.000 0.851 186 N CB -0.308 37.987 38.487 -0.321 0.000 1.027 186 N HN 0.575 nan 8.380 nan 0.000 0.422 187 E N 0.021 120.273 120.200 0.088 0.000 2.070 187 E HA -0.226 4.122 4.350 -0.003 0.000 0.197 187 E C 1.961 178.655 176.600 0.157 0.000 1.004 187 E CA 1.209 57.684 56.400 0.125 0.000 0.805 187 E CB -0.271 29.520 29.700 0.152 0.000 0.744 187 E HN 0.402 nan 8.360 nan 0.000 0.451 188 W N 0.052 121.292 121.300 -0.099 0.000 2.333 188 W HA -0.212 4.446 4.660 -0.003 0.000 0.316 188 W C 1.957 178.322 176.519 -0.256 0.000 1.215 188 W CA 1.805 58.975 57.345 -0.292 0.000 1.278 188 W CB -0.466 28.620 29.460 -0.623 0.000 1.154 188 W HN 0.099 nan 8.180 nan 0.000 0.486 189 F N 0.061 120.242 119.950 0.387 0.000 2.365 189 F HA -0.039 4.487 4.527 -0.003 0.000 0.300 189 F C 2.561 178.571 175.800 0.351 0.000 1.090 189 F CA 1.699 59.868 58.000 0.282 0.000 1.408 189 F CB -0.871 38.346 39.000 0.360 0.000 1.060 189 F HN -0.131 nan 8.300 nan 0.000 0.534 190 R N 1.087 121.895 120.500 0.512 0.000 2.093 190 R HA -0.065 4.273 4.340 -0.003 0.000 0.224 190 R C 1.978 178.385 176.300 0.178 0.000 1.101 190 R CA 1.717 58.048 56.100 0.385 0.000 0.979 190 R CB -0.228 30.276 30.300 0.339 0.000 0.877 190 R HN 0.485 nan 8.270 nan 0.000 0.441 191 I N -1.697 118.922 120.570 0.081 0.000 4.070 191 I HA 0.075 4.243 4.170 -0.003 0.000 0.328 191 I C 1.484 177.494 176.117 -0.178 0.000 1.298 191 I CA -0.281 60.991 61.300 -0.047 0.000 1.173 191 I CB -0.209 37.761 38.000 -0.049 0.000 1.051 191 I HN 0.009 nan 8.210 nan 0.000 0.409 192 Y N 2.339 122.304 120.300 -0.559 0.000 2.365 192 Y HA -0.041 4.507 4.550 -0.003 0.000 0.287 192 Y C 1.769 177.384 175.900 -0.476 0.000 1.162 192 Y CA 0.969 58.601 58.100 -0.779 0.000 1.260 192 Y CB -0.978 36.588 38.460 -1.490 0.000 0.976 192 Y HN 0.119 nan 8.280 nan 0.000 0.548 193 K N 0.252 120.192 120.400 -0.766 0.000 2.361 193 K HA 0.204 4.522 4.320 -0.003 0.000 0.194 193 K C 1.855 178.232 176.600 -0.372 0.000 1.032 193 K CA 0.514 56.418 56.287 -0.638 0.000 1.048 193 K CB 0.051 32.163 32.500 -0.647 0.000 0.842 193 K HN 0.354 nan 8.250 nan 0.000 0.526 194 I N 1.873 122.265 120.570 -0.298 0.000 2.194 194 I HA -0.240 3.929 4.170 -0.003 0.000 0.246 194 I C -0.931 175.032 176.117 -0.256 0.000 1.093 194 I CA 1.458 62.629 61.300 -0.215 0.000 1.355 194 I CB -1.023 36.887 38.000 -0.151 0.000 1.046 194 I HN 0.031 nan 8.210 nan 0.000 0.413 195 P HA -0.125 nan 4.420 nan 0.000 0.225 195 P C 0.625 177.706 177.300 -0.364 0.000 1.148 195 P CA 1.260 64.020 63.100 -0.567 0.000 0.779 195 P CB -0.038 31.094 31.700 -0.947 0.000 0.780 196 D N -2.024 118.208 120.400 -0.279 0.000 2.339 196 D HA 0.139 4.777 4.640 -0.003 0.000 0.217 196 D C 1.664 177.882 176.300 -0.137 0.000 1.050 196 D CA 0.790 54.678 54.000 -0.187 0.000 0.856 196 D CB -0.040 40.646 40.800 -0.190 0.000 0.922 196 D HN 0.133 nan 8.370 nan 0.000 0.518 197 G N 0.573 109.292 108.800 -0.135 0.000 2.234 197 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.235 197 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.235 197 G C 0.553 175.395 174.900 -0.095 0.000 0.997 197 G CA -0.239 44.806 45.100 -0.092 0.000 0.623 197 G HN 0.148 nan 8.290 nan 0.000 0.514 198 K N 1.544 121.867 120.400 -0.129 0.000 2.180 198 K HA 0.484 4.802 4.320 -0.003 0.000 0.251 198 K C -1.957 174.575 176.600 -0.112 0.000 1.014 198 K CA -1.308 54.904 56.287 -0.125 0.000 0.913 198 K CB 0.768 33.166 32.500 -0.170 0.000 1.008 198 K HN 0.329 nan 8.250 nan 0.000 0.490 199 P HA 0.141 nan 4.420 nan 0.000 0.284 199 P C -0.747 176.513 177.300 -0.067 0.000 1.287 199 P CA -0.553 62.508 63.100 -0.065 0.000 0.824 199 P CB 0.551 32.223 31.700 -0.047 0.000 1.180 200 E N 0.685 120.865 120.200 -0.034 0.000 2.404 200 E HA 0.134 4.482 4.350 -0.003 0.000 0.261 200 E C -0.252 176.353 176.600 0.007 0.000 1.074 200 E CA -0.522 55.876 56.400 -0.003 0.000 0.917 200 E CB 0.021 29.739 29.700 0.031 0.000 0.965 200 E HN 0.230 nan 8.360 nan 0.000 0.433 201 N N 1.706 120.434 118.700 0.046 0.000 2.495 201 N HA 0.121 4.859 4.740 -0.003 0.000 0.280 201 N C -0.396 175.139 175.510 0.043 0.000 1.168 201 N CA -0.469 52.589 53.050 0.013 0.000 0.978 201 N CB 1.043 39.537 38.487 0.012 0.000 1.191 201 N HN 0.488 nan 8.380 nan 0.000 0.497 202 Q N 0.430 120.199 119.800 -0.052 0.000 2.204 202 Q HA 0.489 4.827 4.340 -0.003 0.000 0.254 202 Q C -0.884 175.038 176.000 -0.130 0.000 0.981 202 Q CA -0.318 55.485 55.803 0.001 0.000 0.897 202 Q CB 1.275 29.987 28.738 -0.043 0.000 1.273 202 Q HN 0.431 nan 8.270 nan 0.000 0.464 203 F N 0.086 120.010 119.950 -0.045 0.000 2.529 203 F HA 0.529 5.055 4.527 -0.003 0.000 0.320 203 F C 0.235 175.962 175.800 -0.121 0.000 1.118 203 F CA -0.786 57.178 58.000 -0.060 0.000 0.915 203 F CB 1.720 40.722 39.000 0.004 0.000 1.161 203 F HN 0.576 nan 8.300 nan 0.000 0.445 204 A N 2.430 125.184 122.820 -0.110 0.000 2.332 204 A HA 0.548 4.866 4.320 -0.003 0.000 0.258 204 A C -0.188 177.275 177.584 -0.202 0.000 1.087 204 A CA -0.265 51.544 52.037 -0.379 0.000 0.802 204 A CB -0.248 18.268 19.000 -0.807 0.000 1.042 204 A HN 0.878 nan 8.150 nan 0.000 0.489 205 F N -0.435 119.543 119.950 0.046 0.000 3.034 205 F HA -0.251 4.274 4.527 -0.003 0.000 0.286 205 F C 1.118 176.943 175.800 0.042 0.000 0.804 205 F CA 0.975 58.997 58.000 0.037 0.000 1.161 205 F CB -2.580 36.427 39.000 0.011 0.000 1.317 205 F HN 0.794 nan 8.300 nan 0.000 0.453 206 S N -1.865 113.921 115.700 0.144 0.000 3.635 206 S HA 0.028 4.496 4.470 -0.003 0.000 0.328 206 S C 1.552 176.208 174.600 0.094 0.000 1.135 206 S CA 1.082 59.346 58.200 0.107 0.000 0.942 206 S CB -1.558 61.691 63.200 0.082 0.000 0.930 206 S HN 2.351 nan 8.310 nan 0.000 0.512 207 G N -1.134 107.760 108.800 0.157 0.000 2.162 207 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.260 207 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.260 207 G C -0.153 174.769 174.900 0.037 0.000 0.976 207 G CA 0.985 46.088 45.100 0.006 0.000 0.655 207 G HN 1.643 nan 8.290 nan 0.000 0.533 208 E N -0.114 120.162 120.200 0.127 0.000 2.376 208 E HA 0.717 5.066 4.350 -0.003 0.000 0.266 208 E C 0.461 177.100 176.600 0.065 0.000 1.009 208 E CA 0.428 56.870 56.400 0.070 0.000 0.902 208 E CB 0.766 30.499 29.700 0.055 0.000 0.972 208 E HN 2.048 nan 8.360 nan 0.000 0.439 209 A N 3.874 126.702 122.820 0.012 0.000 2.276 209 A HA 0.516 4.834 4.320 -0.003 0.000 0.300 209 A C 0.125 177.660 177.584 -0.082 0.000 1.235 209 A CA -0.720 51.319 52.037 0.004 0.000 0.867 209 A CB 0.331 19.337 19.000 0.011 0.000 1.137 209 A HN 0.495 nan 8.150 nan 0.000 0.527 210 K N 2.156 122.453 120.400 -0.172 0.000 2.168 210 K HA 0.132 4.450 4.320 -0.003 0.000 0.258 210 K C 0.463 176.998 176.600 -0.108 0.000 1.010 210 K CA -0.435 55.675 56.287 -0.294 0.000 0.929 210 K CB 0.513 32.580 32.500 -0.721 0.000 0.998 210 K HN 0.898 nan 8.250 nan 0.000 0.479 211 N N 0.443 119.106 118.700 -0.061 0.000 2.322 211 N HA -0.028 4.710 4.740 -0.003 0.000 0.270 211 N C 0.799 176.333 175.510 0.040 0.000 1.286 211 N CA -0.106 52.945 53.050 0.003 0.000 0.948 211 N CB 0.418 38.911 38.487 0.011 0.000 1.164 211 N HN 0.531 nan 8.380 nan 0.000 0.551 212 K N -0.629 119.796 120.400 0.040 0.000 2.032 212 K HA -0.253 4.065 4.320 -0.003 0.000 0.209 212 K C 2.176 178.808 176.600 0.054 0.000 1.048 212 K CA 2.510 58.827 56.287 0.048 0.000 0.927 212 K CB -0.569 31.961 32.500 0.050 0.000 0.712 212 K HN 0.587 nan 8.250 nan 0.000 0.441 213 K N 0.510 120.942 120.400 0.053 0.000 2.044 213 K HA -0.234 4.084 4.320 -0.003 0.000 0.210 213 K C 1.989 178.606 176.600 0.029 0.000 1.049 213 K CA 1.953 58.264 56.287 0.040 0.000 0.927 213 K CB -1.490 31.033 32.500 0.039 0.000 0.713 213 K HN 0.467 nan 8.250 nan 0.000 0.443 214 Y N 0.936 121.196 120.300 -0.066 0.000 2.181 214 Y HA -0.051 4.498 4.550 -0.003 0.000 0.288 214 Y C 2.845 178.648 175.900 -0.161 0.000 1.146 214 Y CA 1.474 59.508 58.100 -0.109 0.000 1.164 214 Y CB -0.528 37.851 38.460 -0.135 0.000 0.982 214 Y HN 0.326 nan 8.280 nan 0.000 0.515 215 A N 0.228 123.096 122.820 0.081 0.000 1.883 215 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 215 A C 2.274 179.784 177.584 -0.123 0.000 1.186 215 A CA 2.027 54.038 52.037 -0.043 0.000 0.624 215 A CB -1.255 17.734 19.000 -0.018 0.000 0.822 215 A HN 0.544 nan 8.150 nan 0.000 0.444 216 L N -0.535 120.659 121.223 -0.048 0.000 2.127 216 L HA -0.214 4.124 4.340 -0.003 0.000 0.211 216 L C 2.054 178.883 176.870 -0.068 0.000 1.089 216 L CA 1.361 56.197 54.840 -0.007 0.000 0.757 216 L CB -0.681 41.420 42.059 0.070 0.000 0.899 216 L HN 0.316 nan 8.230 nan 0.000 0.434 217 D N 0.143 120.450 120.400 -0.155 0.000 2.097 217 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 217 D C 2.250 178.407 176.300 -0.238 0.000 0.984 217 D CA 1.121 55.004 54.000 -0.195 0.000 0.826 217 D CB -0.015 40.608 40.800 -0.295 0.000 0.973 217 D HN 0.149 nan 8.370 nan 0.000 0.460 218 I N 0.932 121.264 120.570 -0.398 0.000 2.286 218 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 218 I C 2.449 178.380 176.117 -0.310 0.000 1.115 218 I CA 0.705 61.708 61.300 -0.495 0.000 1.392 218 I CB -0.871 36.543 38.000 -0.976 0.000 1.065 218 I HN 0.054 nan 8.210 nan 0.000 0.418 219 I N 0.579 121.004 120.570 -0.242 0.000 2.202 219 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 219 I C 2.476 178.572 176.117 -0.036 0.000 1.091 219 I CA 1.142 62.337 61.300 -0.174 0.000 1.368 219 I CB -0.375 37.446 38.000 -0.299 0.000 1.058 219 I HN 0.064 nan 8.210 nan 0.000 0.410 220 K N 1.234 121.645 120.400 0.019 0.000 2.020 220 K HA -0.204 4.114 4.320 -0.003 0.000 0.212 220 K C 1.923 178.603 176.600 0.132 0.000 1.050 220 K CA 1.586 57.951 56.287 0.130 0.000 0.929 220 K CB -0.436 32.123 32.500 0.099 0.000 0.714 220 K HN 0.326 nan 8.250 nan 0.000 0.443 221 E N -0.580 119.650 120.200 0.050 0.000 2.070 221 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 221 E C 1.897 178.567 176.600 0.116 0.000 1.004 221 E CA 1.965 58.404 56.400 0.064 0.000 0.805 221 E CB -0.304 29.410 29.700 0.024 0.000 0.744 221 E HN 0.577 nan 8.360 nan 0.000 0.451 222 T N -1.388 113.228 114.554 0.105 0.000 2.915 222 T HA -0.190 4.158 4.350 -0.003 0.000 0.269 222 T C 1.807 176.707 174.700 0.334 0.000 1.071 222 T CA 1.467 63.677 62.100 0.182 0.000 1.132 222 T CB -0.259 68.682 68.868 0.122 0.000 0.878 222 T HN 0.167 nan 8.240 nan 0.000 0.479 223 H N 1.903 121.081 119.070 0.178 0.000 2.363 223 H HA 0.042 4.596 4.556 -0.003 0.000 0.301 223 H C 1.748 177.286 175.328 0.350 0.000 1.074 223 H CA 1.493 57.694 56.048 0.255 0.000 1.354 223 H CB -0.601 29.264 29.762 0.171 0.000 1.397 223 H HN 0.284 nan 8.280 nan 0.000 0.516 224 D N -0.526 119.993 120.400 0.199 0.000 2.117 224 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 224 D C 2.303 178.696 176.300 0.155 0.000 0.987 224 D CA 1.391 55.451 54.000 0.100 0.000 0.829 224 D CB -0.297 40.555 40.800 0.088 0.000 0.961 224 D HN 0.298 nan 8.370 nan 0.000 0.460 225 S N 0.060 115.903 115.700 0.239 0.000 2.383 225 S HA -0.184 4.284 4.470 -0.003 0.000 0.229 225 S C 1.639 176.500 174.600 0.436 0.000 1.030 225 S CA 0.979 59.370 58.200 0.318 0.000 1.002 225 S CB -0.375 63.017 63.200 0.319 0.000 0.829 225 S HN 0.470 nan 8.310 nan 0.000 0.467 226 W N 2.461 123.942 121.300 0.302 0.000 2.388 226 W HA -0.025 4.634 4.660 -0.003 0.000 0.294 226 W C 1.906 178.454 176.519 0.049 0.000 1.212 226 W CA 1.013 58.501 57.345 0.238 0.000 1.271 226 W CB -0.196 29.446 29.460 0.304 0.000 1.126 226 W HN 0.108 nan 8.180 nan 0.000 0.535 227 K N -0.121 120.230 120.400 -0.081 0.000 2.097 227 K HA -0.268 4.050 4.320 -0.003 0.000 0.206 227 K C 2.135 178.540 176.600 -0.325 0.000 1.049 227 K CA 1.785 57.862 56.287 -0.350 0.000 0.933 227 K CB -0.450 31.963 32.500 -0.145 0.000 0.717 227 K HN 0.332 nan 8.250 nan 0.000 0.442 228 Q N 0.884 120.594 119.800 -0.149 0.000 2.172 228 Q HA -0.136 4.202 4.340 -0.003 0.000 0.200 228 Q C 2.110 178.011 176.000 -0.164 0.000 0.964 228 Q CA 0.759 56.502 55.803 -0.101 0.000 0.855 228 Q CB 0.114 28.861 28.738 0.015 0.000 0.918 228 Q HN 0.194 nan 8.270 nan 0.000 0.444 229 L N 0.309 121.395 121.223 -0.230 0.000 2.023 229 L HA -0.073 4.265 4.340 -0.003 0.000 0.205 229 L C 2.076 178.620 176.870 -0.545 0.000 1.073 229 L CA 1.341 55.952 54.840 -0.381 0.000 0.745 229 L CB -0.543 41.196 42.059 -0.533 0.000 0.900 229 L HN 0.290 nan 8.230 nan 0.000 0.435 230 I N 0.174 120.255 120.570 -0.816 0.000 2.614 230 I HA -0.047 4.122 4.170 -0.003 0.000 0.258 230 I C 2.039 177.851 176.117 -0.509 0.000 1.189 230 I CA 1.180 61.989 61.300 -0.819 0.000 1.462 230 I CB -0.583 36.664 38.000 -1.255 0.000 1.092 230 I HN 0.318 nan 8.210 nan 0.000 0.442 231 A N -0.275 122.298 122.820 -0.413 0.000 2.278 231 A HA 0.453 4.771 4.320 -0.003 0.000 0.212 231 A C 1.869 179.334 177.584 -0.198 0.000 1.213 231 A CA 0.476 52.355 52.037 -0.263 0.000 0.840 231 A CB -1.110 17.762 19.000 -0.215 0.000 0.866 231 A HN 0.702 nan 8.150 nan 0.000 0.489 232 G N -0.094 108.574 108.800 -0.219 0.000 2.168 232 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.263 232 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.263 232 G C 0.672 175.504 174.900 -0.114 0.000 0.977 232 G CA 0.822 45.826 45.100 -0.160 0.000 0.659 232 G HN 0.590 nan 8.290 nan 0.000 0.533 233 K N 0.249 120.582 120.400 -0.112 0.000 2.469 233 K HA 0.317 4.635 4.320 -0.003 0.000 0.201 233 K C 1.057 177.640 176.600 -0.028 0.000 1.028 233 K CA 0.439 56.687 56.287 -0.065 0.000 1.170 233 K CB 0.646 33.110 32.500 -0.061 0.000 0.874 233 K HN 0.264 nan 8.250 nan 0.000 0.507 234 S N 0.695 116.378 115.700 -0.028 0.000 2.562 234 S HA 0.065 4.533 4.470 -0.003 0.000 0.275 234 S C 1.357 175.984 174.600 0.045 0.000 1.281 234 S CA -0.617 57.610 58.200 0.045 0.000 1.045 234 S CB 1.094 64.340 63.200 0.077 0.000 0.962 234 S HN 0.361 nan 8.310 nan 0.000 0.503 235 S N 2.794 118.537 115.700 0.072 0.000 2.382 235 S HA -0.058 4.410 4.470 -0.003 0.000 0.228 235 S C 0.301 174.939 174.600 0.064 0.000 1.027 235 S CA 0.970 59.203 58.200 0.056 0.000 0.991 235 S CB -0.273 62.961 63.200 0.057 0.000 0.823 235 S HN 0.766 nan 8.310 nan 0.000 0.469 236 D N 0.403 120.867 120.400 0.107 0.000 2.323 236 D HA 0.353 4.992 4.640 -0.003 0.000 0.242 236 D C 0.553 176.951 176.300 0.163 0.000 1.347 236 D CA -0.016 54.052 54.000 0.113 0.000 0.988 236 D CB 1.550 42.420 40.800 0.117 0.000 1.314 236 D HN 0.133 nan 8.370 nan 0.000 0.564 237 S N 2.659 118.398 115.700 0.064 0.000 2.561 237 S HA -0.062 4.406 4.470 -0.003 0.000 0.225 237 S C 0.787 175.408 174.600 0.034 0.000 0.977 237 S CA 0.037 58.223 58.200 -0.023 0.000 0.926 237 S CB -0.153 62.973 63.200 -0.124 0.000 0.769 237 S HN 0.462 nan 8.310 nan 0.000 0.533 238 K N 0.131 120.594 120.400 0.104 0.000 3.160 238 K HA -0.177 4.141 4.320 -0.003 0.000 0.280 238 K C 0.959 177.611 176.600 0.087 0.000 1.154 238 K CA 0.729 57.092 56.287 0.127 0.000 0.822 238 K CB -2.550 30.088 32.500 0.230 0.000 1.239 238 K HN 1.213 nan 8.250 nan 0.000 0.489 239 G N 0.224 109.052 108.800 0.047 0.000 2.184 239 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.264 239 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.264 239 G C 0.359 175.284 174.900 0.042 0.000 0.975 239 G CA 0.360 45.485 45.100 0.040 0.000 0.642 239 G HN 0.414 nan 8.290 nan 0.000 0.536 240 I N 1.515 122.105 120.570 0.033 0.000 2.683 240 I HA 0.086 4.254 4.170 -0.003 0.000 0.286 240 I C 0.491 176.621 176.117 0.022 0.000 1.175 240 I CA -0.095 61.234 61.300 0.047 0.000 1.429 240 I CB 0.521 38.507 38.000 -0.023 0.000 1.371 240 I HN 0.060 nan 8.210 nan 0.000 0.569 241 D N 7.259 127.709 120.400 0.083 0.000 2.317 241 D HA 0.150 4.788 4.640 -0.003 0.000 0.252 241 D C 0.387 176.741 176.300 0.090 0.000 1.174 241 D CA -0.026 54.015 54.000 0.069 0.000 0.866 241 D CB 1.138 41.996 40.800 0.098 0.000 1.127 241 D HN 0.419 nan 8.370 nan 0.000 0.467 242 L N 2.952 124.136 121.223 -0.065 0.000 2.700 242 L HA 0.106 4.444 4.340 -0.003 0.000 0.234 242 L C 0.888 177.625 176.870 -0.221 0.000 1.156 242 L CA -0.135 54.526 54.840 -0.298 0.000 0.946 242 L CB 0.129 41.949 42.059 -0.399 0.000 1.216 242 L HN 0.230 nan 8.230 nan 0.000 0.493 243 T N 2.060 116.598 114.554 -0.028 0.000 2.908 243 T HA 0.151 4.499 4.350 -0.003 0.000 0.301 243 T C 0.089 174.833 174.700 0.074 0.000 1.019 243 T CA 0.176 62.278 62.100 0.005 0.000 1.152 243 T CB 0.134 69.018 68.868 0.027 0.000 0.966 243 T HN 0.507 nan 8.240 nan 0.000 0.540 244 N N -0.272 118.450 118.700 0.038 0.000 2.525 244 N HA 0.522 5.260 4.740 -0.003 0.000 0.270 244 N C -0.128 175.385 175.510 0.004 0.000 1.321 244 N CA -1.067 52.046 53.050 0.106 0.000 0.797 244 N CB 1.524 40.110 38.487 0.166 0.000 1.529 244 N HN 0.288 nan 8.380 nan 0.000 0.491 245 V N -3.902 116.038 119.914 0.043 0.000 3.330 245 V HA 0.388 4.506 4.120 -0.003 0.000 0.309 245 V C 0.576 176.779 176.094 0.182 0.000 1.481 245 V CA 0.774 63.019 62.300 -0.092 0.000 1.068 245 V CB -0.293 31.487 31.823 -0.072 0.000 0.935 245 V HN 0.969 nan 8.190 nan 0.000 0.453 246 T N -1.943 112.810 114.554 0.332 0.000 3.058 246 T HA 0.458 4.806 4.350 -0.003 0.000 0.278 246 T C 0.266 175.140 174.700 0.291 0.000 0.974 246 T CA 0.076 62.376 62.100 0.333 0.000 0.893 246 T CB -0.067 68.932 68.868 0.219 0.000 1.138 246 T HN 0.356 nan 8.240 nan 0.000 0.529 247 L N 1.883 123.308 121.223 0.338 0.000 2.387 247 L HA 0.442 4.780 4.340 -0.003 0.000 0.259 247 L C -2.189 174.571 176.870 -0.182 0.000 1.050 247 L CA -2.386 52.514 54.840 0.100 0.000 0.922 247 L CB 1.685 43.831 42.059 0.145 0.000 1.280 247 L HN -0.133 nan 8.230 nan 0.000 0.449 248 P HA -0.159 nan 4.420 nan 0.000 0.216 248 P C 0.572 177.617 177.300 -0.424 0.000 1.150 248 P CA 1.166 63.631 63.100 -1.060 0.000 0.843 248 P CB 0.240 31.497 31.700 -0.738 0.000 0.787 249 D N -1.324 118.932 120.400 -0.240 0.000 2.371 249 D HA -0.022 4.616 4.640 -0.003 0.000 0.234 249 D C 0.606 176.839 176.300 -0.112 0.000 1.049 249 D CA 0.765 54.680 54.000 -0.143 0.000 0.907 249 D CB -0.684 40.053 40.800 -0.106 0.000 0.891 249 D HN 0.286 nan 8.370 nan 0.000 0.531 250 T N -3.024 111.472 114.554 -0.097 0.000 2.859 250 T HA 0.384 4.733 4.350 -0.003 0.000 0.281 250 T C -1.980 172.698 174.700 -0.036 0.000 1.005 250 T CA -1.974 60.077 62.100 -0.082 0.000 1.025 250 T CB 2.526 71.337 68.868 -0.096 0.000 0.977 250 T HN -0.334 nan 8.240 nan 0.000 0.458 251 P HA -0.060 nan 4.420 nan 0.000 0.218 251 P C 1.297 178.586 177.300 -0.019 0.000 1.148 251 P CA 1.084 64.159 63.100 -0.042 0.000 0.822 251 P CB -0.108 31.550 31.700 -0.071 0.000 0.784 252 T N -6.114 108.419 114.554 -0.035 0.000 3.122 252 T HA 0.053 4.401 4.350 -0.003 0.000 0.250 252 T C 0.413 175.127 174.700 0.024 0.000 1.067 252 T CA -0.485 61.597 62.100 -0.030 0.000 0.966 252 T CB -1.044 67.768 68.868 -0.094 0.000 1.002 252 T HN -0.029 nan 8.240 nan 0.000 0.542 253 Y N 2.687 122.952 120.300 -0.059 0.000 2.683 253 Y HA 0.343 4.891 4.550 -0.003 0.000 0.340 253 Y C 0.304 176.194 175.900 -0.017 0.000 1.245 253 Y CA 0.136 58.219 58.100 -0.029 0.000 1.485 253 Y CB 0.377 38.823 38.460 -0.024 0.000 1.328 253 Y HN 0.211 nan 8.280 nan 0.000 0.603 254 S N 5.741 121.035 115.700 -0.678 0.000 2.333 254 S HA 0.204 4.672 4.470 -0.003 0.000 0.250 254 S C 0.019 174.318 174.600 -0.501 0.000 0.959 254 S CA -0.834 57.083 58.200 -0.472 0.000 1.037 254 S CB 0.394 63.477 63.200 -0.195 0.000 1.215 254 S HN 0.899 nan 8.310 nan 0.000 0.410 255 K N 2.258 122.341 120.400 -0.527 0.000 2.097 255 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 255 K C 2.246 178.749 176.600 -0.161 0.000 1.049 255 K CA 1.403 57.513 56.287 -0.294 0.000 0.933 255 K CB -0.226 32.181 32.500 -0.154 0.000 0.717 255 K HN 0.707 nan 8.250 nan 0.000 0.442 256 A N 1.567 124.305 122.820 -0.137 0.000 1.978 256 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 256 A C 2.327 179.862 177.584 -0.082 0.000 1.170 256 A CA 1.840 53.824 52.037 -0.087 0.000 0.636 256 A CB -0.592 18.367 19.000 -0.069 0.000 0.810 256 A HN 0.359 nan 8.150 nan 0.000 0.448 257 A N -0.223 122.539 122.820 -0.096 0.000 1.892 257 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 257 A C 2.447 179.988 177.584 -0.073 0.000 1.188 257 A CA 2.297 54.290 52.037 -0.073 0.000 0.631 257 A CB -1.092 17.870 19.000 -0.064 0.000 0.822 257 A HN 0.499 nan 8.150 nan 0.000 0.447 258 S N 0.368 116.024 115.700 -0.074 0.000 2.372 258 S HA -0.200 4.269 4.470 -0.003 0.000 0.227 258 S C 1.547 176.095 174.600 -0.086 0.000 1.044 258 S CA 1.575 59.732 58.200 -0.072 0.000 1.050 258 S CB -0.568 62.602 63.200 -0.050 0.000 0.901 258 S HN 0.662 nan 8.310 nan 0.000 0.447 259 D N 1.499 121.856 120.400 -0.071 0.000 2.264 259 D HA 0.020 4.658 4.640 -0.003 0.000 0.208 259 D C 1.856 178.113 176.300 -0.073 0.000 0.966 259 D CA 0.948 54.909 54.000 -0.065 0.000 0.864 259 D CB -0.211 40.559 40.800 -0.049 0.000 0.933 259 D HN 0.461 nan 8.370 nan 0.000 0.499 260 A N 0.448 123.221 122.820 -0.078 0.000 2.119 260 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 260 A C 1.059 178.580 177.584 -0.104 0.000 1.152 260 A CA 0.008 52.001 52.037 -0.073 0.000 0.708 260 A CB -0.088 18.879 19.000 -0.056 0.000 0.805 260 A HN 0.030 nan 8.150 nan 0.000 0.460 261 I N 2.251 122.719 120.570 -0.170 0.000 2.496 261 I HA 0.179 4.347 4.170 -0.003 0.000 0.285 261 I C -1.691 174.301 176.117 -0.208 0.000 1.080 261 I CA -2.235 58.895 61.300 -0.283 0.000 1.404 261 I CB 0.598 38.238 38.000 -0.600 0.000 1.403 261 I HN 0.164 nan 8.210 nan 0.000 0.539 262 P HA 0.140 nan 4.420 nan 0.000 0.269 262 P C -2.619 174.636 177.300 -0.075 0.000 1.215 262 P CA -1.044 62.010 63.100 -0.078 0.000 0.780 262 P CB -0.322 31.360 31.700 -0.030 0.000 0.898 263 P HA 0.019 nan 4.420 nan 0.000 0.270 263 P C -0.272 177.031 177.300 0.005 0.000 1.223 263 P CA -0.092 62.995 63.100 -0.021 0.000 0.785 263 P CB 0.288 31.981 31.700 -0.012 0.000 0.923 264 A N 1.981 124.810 122.820 0.015 0.000 2.561 264 A HA 0.125 4.443 4.320 -0.003 0.000 0.251 264 A C 0.931 178.537 177.584 0.037 0.000 1.062 264 A CA 0.428 52.486 52.037 0.036 0.000 0.761 264 A CB -0.872 18.149 19.000 0.036 0.000 0.986 264 A HN 0.468 nan 8.150 nan 0.000 0.510 265 S N 3.649 119.378 115.700 0.049 0.000 2.143 265 S HA 0.344 4.812 4.470 -0.003 0.000 0.188 265 S C -0.213 174.424 174.600 0.062 0.000 1.431 265 S CA -0.520 57.709 58.200 0.049 0.000 1.253 265 S CB -0.772 62.458 63.200 0.050 0.000 1.137 265 S HN 0.649 nan 8.310 nan 0.000 0.457 266 L N 3.386 124.645 121.223 0.059 0.000 2.462 266 L HA 0.317 4.655 4.340 -0.003 0.000 0.272 266 L C 0.080 176.989 176.870 0.063 0.000 1.166 266 L CA 0.492 55.374 54.840 0.069 0.000 0.880 266 L CB 0.416 42.510 42.059 0.058 0.000 1.142 266 L HN 0.427 nan 8.230 nan 0.000 0.473 267 K N 3.146 123.592 120.400 0.078 0.000 2.395 267 K HA 0.678 4.996 4.320 -0.003 0.000 0.247 267 K C -0.742 175.894 176.600 0.059 0.000 0.973 267 K CA -0.970 55.355 56.287 0.063 0.000 0.828 267 K CB 1.787 34.327 32.500 0.067 0.000 1.272 267 K HN 0.565 nan 8.250 nan 0.000 0.439 268 A N 1.554 124.399 122.820 0.042 0.000 2.440 268 A HA 0.125 4.443 4.320 -0.003 0.000 0.251 268 A C -0.650 176.949 177.584 0.025 0.000 1.089 268 A CA -0.251 51.804 52.037 0.031 0.000 0.779 268 A CB -0.132 18.882 19.000 0.024 0.000 1.022 268 A HN 0.675 nan 8.150 nan 0.000 0.492 269 D N 1.256 121.664 120.400 0.013 0.000 2.648 269 D HA 0.291 4.929 4.640 -0.003 0.000 0.229 269 D C 0.709 177.009 176.300 0.001 0.000 1.119 269 D CA 1.545 55.540 54.000 -0.009 0.000 0.850 269 D CB 0.422 41.215 40.800 -0.012 0.000 1.169 269 D HN 0.747 nan 8.370 nan 0.000 0.489 270 A N 3.899 126.718 122.820 -0.002 0.000 2.322 270 A HA 0.510 4.828 4.320 -0.003 0.000 0.269 270 A C -2.151 175.441 177.584 0.013 0.000 1.094 270 A CA -1.132 50.914 52.037 0.014 0.000 0.807 270 A CB 0.107 19.122 19.000 0.025 0.000 1.047 270 A HN 0.355 nan 8.150 nan 0.000 0.487 271 P HA 0.344 nan 4.420 nan 0.000 0.272 271 P C -0.810 176.489 177.300 -0.002 0.000 1.223 271 P CA 0.044 63.144 63.100 0.001 0.000 0.784 271 P CB 0.460 32.159 31.700 -0.003 0.000 0.923 272 I N 1.082 121.628 120.570 -0.040 0.000 2.392 272 I HA 0.213 4.381 4.170 -0.003 0.000 0.295 272 I C 0.644 176.670 176.117 -0.151 0.000 0.985 272 I CA -0.740 60.485 61.300 -0.126 0.000 1.221 272 I CB 1.135 39.009 38.000 -0.210 0.000 1.366 272 I HN 0.319 nan 8.210 nan 0.000 0.467 273 D N 4.173 124.465 120.400 -0.181 0.000 2.506 273 D HA -0.070 4.568 4.640 -0.003 0.000 0.234 273 D C 1.306 177.528 176.300 -0.130 0.000 1.143 273 D CA 0.286 54.212 54.000 -0.123 0.000 0.871 273 D CB 0.932 41.672 40.800 -0.100 0.000 1.190 273 D HN 0.569 nan 8.370 nan 0.000 0.459 274 K N 0.839 121.193 120.400 -0.077 0.000 2.211 274 K HA -0.194 4.124 4.320 -0.003 0.000 0.204 274 K C 1.685 178.250 176.600 -0.059 0.000 1.047 274 K CA 1.442 57.690 56.287 -0.065 0.000 0.935 274 K CB -0.265 32.209 32.500 -0.043 0.000 0.728 274 K HN 0.350 nan 8.250 nan 0.000 0.452 275 S N 1.304 116.976 115.700 -0.048 0.000 2.440 275 S HA -0.097 4.371 4.470 -0.003 0.000 0.238 275 S C 1.907 176.506 174.600 -0.001 0.000 1.010 275 S CA 0.825 59.016 58.200 -0.014 0.000 0.972 275 S CB -0.452 62.756 63.200 0.013 0.000 0.774 275 S HN 0.240 nan 8.310 nan 0.000 0.501 276 I N 2.825 123.354 120.570 -0.070 0.000 2.614 276 I HA -0.074 4.094 4.170 -0.003 0.000 0.258 276 I C 1.604 177.723 176.117 0.003 0.000 1.189 276 I CA 0.757 62.020 61.300 -0.063 0.000 1.462 276 I CB -1.491 36.340 38.000 -0.281 0.000 1.092 276 I HN 0.215 nan 8.210 nan 0.000 0.442 277 D N 1.160 121.542 120.400 -0.029 0.000 2.117 277 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 277 D C 1.348 177.629 176.300 -0.031 0.000 0.987 277 D CA 0.716 54.688 54.000 -0.046 0.000 0.829 277 D CB -0.214 40.545 40.800 -0.068 0.000 0.961 277 D HN 0.261 nan 8.370 nan 0.000 0.460 278 K N 0.348 120.747 120.400 -0.001 0.000 2.543 278 K HA -0.139 4.179 4.320 -0.003 0.000 0.279 278 K C -0.582 176.070 176.600 0.087 0.000 1.001 278 K CA 0.117 56.390 56.287 -0.023 0.000 1.088 278 K CB 0.316 32.727 32.500 -0.148 0.000 0.863 278 K HN -0.005 nan 8.250 nan 0.000 0.488 279 W N 5.877 127.122 121.300 -0.091 0.000 2.391 279 W HA 0.302 4.960 4.660 -0.003 0.000 0.311 279 W C -1.102 175.337 176.519 -0.133 0.000 1.087 279 W CA -1.160 56.164 57.345 -0.035 0.000 1.209 279 W CB 0.276 29.730 29.460 -0.011 0.000 1.273 279 W HN 0.404 nan 8.180 nan 0.000 0.482 280 F N 4.873 124.926 119.950 0.173 0.000 2.404 280 F HA 0.352 4.877 4.527 -0.003 0.000 0.339 280 F C -0.232 175.483 175.800 -0.142 0.000 1.105 280 F CA -0.532 57.519 58.000 0.085 0.000 1.087 280 F CB 0.701 39.742 39.000 0.069 0.000 1.143 280 F HN -0.037 nan 8.300 nan 0.000 0.491 281 F N 4.702 124.718 119.950 0.110 0.000 2.293 281 F HA 0.368 4.893 4.527 -0.003 0.000 0.370 281 F C -0.359 175.476 175.800 0.058 0.000 1.090 281 F CA -0.713 57.290 58.000 0.005 0.000 1.133 281 F CB 0.333 39.237 39.000 -0.161 0.000 1.360 281 F HN 0.080 nan 8.300 nan 0.000 0.489 282 I N 2.466 123.126 120.570 0.150 0.000 2.306 282 I HA 0.293 4.462 4.170 -0.003 0.000 0.288 282 I C 0.260 176.431 176.117 0.090 0.000 1.036 282 I CA -0.104 61.260 61.300 0.106 0.000 1.221 282 I CB 0.666 38.697 38.000 0.052 0.000 1.385 282 I HN 0.402 nan 8.210 nan 0.000 0.472 283 S N 0.000 115.751 115.700 0.085 0.000 2.498 283 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 283 S CA 0.000 58.242 58.200 0.070 0.000 1.107 283 S CB 0.000 63.243 63.200 0.072 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517