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 1wgj_1_B 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 FI 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 0.000 174.540 174.700 -0.267 0.000 1.109 1 T CA 0.000 61.970 62.100 -0.217 0.000 1.349 1 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 2 Y N 2.568 122.892 120.300 0.041 0.000 2.328 2 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 2 Y C 1.300 177.242 175.900 0.071 0.000 1.008 2 Y CA -0.523 57.606 58.100 0.048 0.000 1.129 2 Y CB 1.466 39.949 38.460 0.038 0.000 1.185 2 Y HN 0.839 nan 8.280 nan 0.000 0.476 3 T N -1.811 112.886 114.554 0.238 0.000 2.773 3 T HA 0.816 5.166 4.350 -0.000 0.000 0.278 3 T C -0.290 174.519 174.700 0.182 0.000 1.011 3 T CA -0.975 61.233 62.100 0.181 0.000 1.014 3 T CB 1.724 70.658 68.868 0.110 0.000 1.293 3 T HN 0.497 nan 8.240 nan 0.000 0.554 4 T N -1.312 113.335 114.554 0.155 0.000 2.893 4 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 4 T C -0.760 174.007 174.700 0.111 0.000 1.028 4 T CA -1.018 61.168 62.100 0.143 0.000 0.995 4 T CB 1.862 70.829 68.868 0.166 0.000 1.051 4 T HN 0.903 nan 8.240 nan 0.000 0.470 5 R N 2.001 122.575 120.500 0.123 0.000 2.337 5 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 5 R C -0.703 175.670 176.300 0.121 0.000 0.954 5 R CA -0.537 55.629 56.100 0.110 0.000 0.840 5 R CB 1.219 31.578 30.300 0.099 0.000 1.164 5 R HN 0.854 nan 8.270 nan 0.000 0.472 6 Q N 5.647 125.497 119.800 0.083 0.000 2.290 6 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 6 Q C -0.875 175.171 176.000 0.077 0.000 0.941 6 Q CA -0.718 55.121 55.803 0.061 0.000 0.912 6 Q CB 1.161 29.959 28.738 0.100 0.000 1.244 6 Q HN 0.518 nan 8.270 nan 0.000 0.441 7 I N 4.298 124.903 120.570 0.058 0.000 2.355 7 I HA 0.524 4.693 4.170 -0.000 0.000 0.288 7 I C 0.773 176.955 176.117 0.109 0.000 0.999 7 I CA 0.488 61.838 61.300 0.084 0.000 1.163 7 I CB 0.186 38.251 38.000 0.107 0.000 1.316 7 I HN 0.949 nan 8.210 nan 0.000 0.454 8 G N 5.169 114.043 108.800 0.123 0.000 2.725 8 G HA2 0.084 4.044 3.960 -0.000 0.000 0.220 8 G HA3 0.084 4.044 3.960 -0.000 0.000 0.220 8 G C -0.502 174.518 174.900 0.200 0.000 1.357 8 G CA -0.291 44.899 45.100 0.150 0.000 0.866 8 G HN 1.000 nan 8.290 nan 0.000 0.548 9 A N -0.192 122.726 122.820 0.163 0.000 2.306 9 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 9 A C 0.587 178.184 177.584 0.020 0.000 1.164 9 A CA 0.489 52.588 52.037 0.103 0.000 0.822 9 A CB 1.005 20.036 19.000 0.053 0.000 1.130 9 A HN 1.064 nan 8.150 nan 0.000 0.496 10 K N 1.486 121.782 120.400 -0.174 0.000 2.414 10 K HA 0.033 4.353 4.320 -0.000 0.000 0.272 10 K C -0.261 176.142 176.600 -0.327 0.000 0.993 10 K CA 0.365 56.257 56.287 -0.658 0.000 0.964 10 K CB 0.045 32.261 32.500 -0.474 0.000 0.925 10 K HN 0.767 nan 8.250 nan 0.000 0.487 11 N N 0.882 119.372 118.700 -0.351 0.000 2.815 11 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 11 N C -1.043 174.470 175.510 0.006 0.000 1.114 11 N CA 1.479 54.485 53.050 -0.072 0.000 0.717 11 N CB -1.808 36.712 38.487 0.055 0.000 1.074 11 N HN 0.854 nan 8.380 nan 0.000 0.555 12 T N -3.712 110.840 114.554 -0.002 0.000 2.901 12 T HA 0.650 5.000 4.350 -0.000 0.000 0.293 12 T C 1.304 176.051 174.700 0.079 0.000 1.084 12 T CA -0.971 61.163 62.100 0.056 0.000 1.008 12 T CB 1.564 70.474 68.868 0.069 0.000 1.170 12 T HN -0.034 nan 8.240 nan 0.000 0.509 13 L N 0.077 121.342 121.223 0.071 0.000 2.275 13 L HA 0.026 4.366 4.340 -0.000 0.000 0.215 13 L C 2.037 178.956 176.870 0.081 0.000 1.119 13 L CA 1.194 56.072 54.840 0.065 0.000 0.790 13 L CB -0.399 41.691 42.059 0.051 0.000 0.919 13 L HN 0.727 nan 8.230 nan 0.000 0.443 14 E N -1.374 118.884 120.200 0.097 0.000 2.489 14 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 14 E C -0.044 176.638 176.600 0.136 0.000 1.057 14 E CA -0.129 56.330 56.400 0.097 0.000 0.866 14 E CB -0.031 29.721 29.700 0.086 0.000 0.916 14 E HN 0.258 nan 8.360 nan 0.000 0.500 15 Y N 2.399 122.706 120.300 0.013 0.000 2.544 15 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 15 Y C -0.285 175.606 175.900 -0.014 0.000 1.136 15 Y CA 0.038 58.143 58.100 0.008 0.000 1.417 15 Y CB 0.252 38.713 38.460 0.003 0.000 1.229 15 Y HN -0.267 nan 8.280 nan 0.000 0.532 16 K N 4.947 125.086 120.400 -0.436 0.000 2.498 16 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 16 K C -1.811 174.428 176.600 -0.601 0.000 0.933 16 K CA -1.113 54.869 56.287 -0.508 0.000 0.806 16 K CB 2.595 34.939 32.500 -0.260 0.000 1.301 16 K HN 0.369 nan 8.250 nan 0.000 0.432 17 V N 3.397 122.954 119.914 -0.595 0.000 2.380 17 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 17 V C -1.370 174.554 176.094 -0.283 0.000 1.015 17 V CA -0.836 61.253 62.300 -0.351 0.000 0.834 17 V CB 0.556 32.199 31.823 -0.301 0.000 1.009 17 V HN 0.615 nan 8.190 nan 0.000 0.428 18 Y N 4.175 124.427 120.300 -0.079 0.000 2.352 18 Y HA 0.581 5.131 4.550 -0.000 0.000 0.326 18 Y C 0.491 176.388 175.900 -0.006 0.000 1.166 18 Y CA -0.611 57.467 58.100 -0.037 0.000 1.182 18 Y CB 1.496 39.945 38.460 -0.019 0.000 1.216 18 Y HN 0.440 nan 8.280 nan 0.000 0.474 19 I N 3.157 123.822 120.570 0.159 0.000 2.342 19 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 19 I C -0.358 175.864 176.117 0.175 0.000 1.010 19 I CA -0.346 61.029 61.300 0.124 0.000 1.308 19 I CB 0.911 38.926 38.000 0.026 0.000 1.400 19 I HN 0.584 nan 8.210 nan 0.000 0.488 20 E N 5.166 125.480 120.200 0.190 0.000 2.202 20 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 20 E C -0.774 175.966 176.600 0.234 0.000 0.951 20 E CA -1.005 55.498 56.400 0.172 0.000 0.813 20 E CB 2.032 31.799 29.700 0.112 0.000 1.151 20 E HN 0.241 nan 8.360 nan 0.000 0.398 21 K N 2.667 123.164 120.400 0.160 0.000 2.483 21 K HA 0.139 4.459 4.320 -0.000 0.000 0.256 21 K C -1.130 175.464 176.600 -0.011 0.000 0.961 21 K CA -0.381 55.936 56.287 0.051 0.000 0.873 21 K CB 0.534 33.103 32.500 0.115 0.000 1.107 21 K HN 0.356 nan 8.250 nan 0.000 0.432 22 D N 4.204 124.568 120.400 -0.060 0.000 2.708 22 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 22 D C 0.714 177.009 176.300 -0.007 0.000 1.146 22 D CA 1.986 55.962 54.000 -0.040 0.000 0.662 22 D CB -1.202 39.570 40.800 -0.046 0.000 1.059 22 D HN 1.080 nan 8.370 nan 0.000 0.428 23 G N -0.828 107.978 108.800 0.011 0.000 2.225 23 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 23 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 23 G C 0.330 175.239 174.900 0.016 0.000 0.988 23 G CA 0.622 45.730 45.100 0.014 0.000 0.625 23 G HN 0.471 nan 8.290 nan 0.000 0.527 24 K N 1.403 121.817 120.400 0.023 0.000 2.185 24 K HA 0.475 4.795 4.320 -0.000 0.000 0.269 24 K C -2.696 173.930 176.600 0.043 0.000 0.987 24 K CA -2.053 54.246 56.287 0.020 0.000 0.865 24 K CB 1.943 34.455 32.500 0.020 0.000 1.090 24 K HN -0.006 nan 8.250 nan 0.000 0.450 25 P HA -0.046 nan 4.420 nan 0.000 0.268 25 P C -0.859 176.490 177.300 0.081 0.000 1.204 25 P CA -0.293 62.833 63.100 0.043 0.000 0.768 25 P CB 0.702 32.359 31.700 -0.072 0.000 0.842 26 V N -0.082 119.912 119.914 0.134 0.000 3.102 26 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 26 V C -0.084 176.100 176.094 0.151 0.000 1.135 26 V CA -1.124 61.262 62.300 0.142 0.000 1.022 26 V CB 1.840 33.766 31.823 0.173 0.000 1.056 26 V HN 0.419 nan 8.190 nan 0.000 0.436 27 S N 1.350 117.143 115.700 0.155 0.000 2.516 27 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 27 S C 1.314 175.963 174.600 0.082 0.000 1.286 27 S CA 0.137 58.423 58.200 0.144 0.000 1.066 27 S CB 0.752 64.081 63.200 0.214 0.000 0.884 27 S HN 1.748 nan 8.310 nan 0.000 0.491 28 A N 5.472 128.314 122.820 0.035 0.000 2.119 28 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 28 A C 1.520 179.084 177.584 -0.033 0.000 1.153 28 A CA 0.664 52.680 52.037 -0.035 0.000 0.692 28 A CB -0.476 18.477 19.000 -0.077 0.000 0.799 28 A HN 0.883 nan 8.150 nan 0.000 0.458 29 F N -0.088 119.710 119.950 -0.255 0.000 2.274 29 F HA 0.134 4.661 4.527 -0.000 0.000 0.288 29 F C 1.924 177.503 175.800 -0.368 0.000 1.069 29 F CA 1.369 59.136 58.000 -0.389 0.000 1.343 29 F CB -0.506 38.119 39.000 -0.625 0.000 1.089 29 F HN 0.431 nan 8.300 nan 0.000 0.517 30 H N -2.041 117.170 119.070 0.234 0.000 2.615 30 H HA 0.154 4.710 4.556 -0.000 0.000 0.275 30 H C 1.091 176.523 175.328 0.174 0.000 0.981 30 H CA 0.667 56.847 56.048 0.221 0.000 1.252 30 H CB 0.251 30.175 29.762 0.271 0.000 1.447 30 H HN 0.057 nan 8.280 nan 0.000 0.498 31 D N 0.727 121.268 120.400 0.234 0.000 2.349 31 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 31 D C 0.195 176.574 176.300 0.132 0.000 1.016 31 D CA 0.408 54.526 54.000 0.198 0.000 0.870 31 D CB 0.738 41.658 40.800 0.200 0.000 0.917 31 D HN 0.350 nan 8.370 nan 0.000 0.524 32 I N 2.609 123.200 120.570 0.035 0.000 2.312 32 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 32 I C -2.297 173.789 176.117 -0.052 0.000 1.031 32 I CA -2.120 59.160 61.300 -0.033 0.000 1.293 32 I CB 1.362 39.231 38.000 -0.218 0.000 1.403 32 I HN -0.406 nan 8.210 nan 0.000 0.484 33 P HA -0.071 nan 4.420 nan 0.000 0.264 33 P C 0.535 177.770 177.300 -0.109 0.000 1.193 33 P CA -0.180 62.916 63.100 -0.008 0.000 0.763 33 P CB 0.667 32.406 31.700 0.065 0.000 0.810 34 L N 4.772 125.870 121.223 -0.210 0.000 2.017 34 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 34 L C 0.237 176.837 176.870 -0.450 0.000 1.073 34 L CA 1.736 56.331 54.840 -0.407 0.000 0.745 34 L CB -0.938 40.701 42.059 -0.700 0.000 0.894 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 Y N -1.271 118.895 120.300 -0.222 0.000 2.323 35 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 35 Y C 1.079 176.870 175.900 -0.181 0.000 1.092 35 Y CA -0.139 57.786 58.100 -0.291 0.000 1.150 35 Y CB 1.307 39.573 38.460 -0.323 0.000 1.200 35 Y HN 0.031 nan 8.280 nan 0.000 0.472 36 A N 1.101 123.899 122.820 -0.036 0.000 2.014 36 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 36 A C 0.120 177.691 177.584 -0.022 0.000 1.188 36 A CA 0.849 52.881 52.037 -0.008 0.000 0.731 36 A CB 0.269 19.264 19.000 -0.009 0.000 0.858 36 A HN 0.644 nan 8.150 nan 0.000 0.464 37 D N -0.912 119.452 120.400 -0.059 0.000 2.323 37 D HA 0.182 4.822 4.640 -0.000 0.000 0.242 37 D C 0.408 176.612 176.300 -0.160 0.000 1.347 37 D CA -0.294 53.651 54.000 -0.092 0.000 0.988 37 D CB 0.977 41.725 40.800 -0.087 0.000 1.314 37 D HN 0.133 nan 8.370 nan 0.000 0.564 38 K N 1.711 121.967 120.400 -0.240 0.000 2.057 38 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 38 K C 1.887 178.240 176.600 -0.411 0.000 1.049 38 K CA 2.075 58.020 56.287 -0.570 0.000 0.931 38 K CB 0.305 32.377 32.500 -0.713 0.000 0.714 38 K HN 0.390 nan 8.250 nan 0.000 0.440 39 E N 0.884 120.932 120.200 -0.254 0.000 2.110 39 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 39 E C 1.337 177.848 176.600 -0.148 0.000 0.988 39 E CA 1.960 58.252 56.400 -0.180 0.000 0.804 39 E CB -0.857 28.767 29.700 -0.126 0.000 0.745 39 E HN 0.679 nan 8.360 nan 0.000 0.458 40 N N 0.004 118.619 118.700 -0.142 0.000 2.280 40 N HA 0.035 4.775 4.740 -0.000 0.000 0.192 40 N C -0.349 175.081 175.510 -0.134 0.000 1.109 40 N CA 0.239 53.224 53.050 -0.109 0.000 0.855 40 N CB 0.550 38.988 38.487 -0.081 0.000 0.974 40 N HN 0.216 nan 8.380 nan 0.000 0.482 41 N N 1.132 119.704 118.700 -0.213 0.000 2.738 41 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 41 N C -1.166 174.068 175.510 -0.460 0.000 1.047 41 N CA 0.744 53.588 53.050 -0.344 0.000 0.707 41 N CB -0.855 37.533 38.487 -0.164 0.000 0.937 41 N HN 0.256 nan 8.380 nan 0.000 0.545 42 I N 0.907 121.267 120.570 -0.351 0.000 2.331 42 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 42 I C 0.829 176.727 176.117 -0.365 0.000 0.998 42 I CA -0.274 60.895 61.300 -0.219 0.000 1.267 42 I CB 0.197 38.139 38.000 -0.098 0.000 1.386 42 I HN -0.084 nan 8.210 nan 0.000 0.476 43 F N 4.195 124.041 119.950 -0.173 0.000 2.483 43 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 43 F C 0.822 176.498 175.800 -0.207 0.000 1.064 43 F CA -0.760 57.012 58.000 -0.380 0.000 0.986 43 F CB 0.994 39.497 39.000 -0.828 0.000 1.218 43 F HN 0.336 nan 8.300 nan 0.000 0.484 44 N N 2.713 121.400 118.700 -0.023 0.000 2.422 44 N HA 0.275 5.015 4.740 -0.000 0.000 0.266 44 N C -0.961 174.604 175.510 0.093 0.000 1.007 44 N CA -0.211 52.840 53.050 0.001 0.000 0.941 44 N CB 1.497 39.947 38.487 -0.062 0.000 1.115 44 N HN 0.614 nan 8.380 nan 0.000 0.492 45 M N 2.847 122.502 119.600 0.093 0.000 2.294 45 M HA 0.343 4.823 4.480 -0.000 0.000 0.335 45 M C -1.304 174.924 176.300 -0.120 0.000 1.079 45 M CA -0.745 54.584 55.300 0.049 0.000 0.982 45 M CB 1.205 33.791 32.600 -0.023 0.000 1.651 45 M HN 0.002 nan 8.290 nan 0.000 0.437 46 V N 5.711 125.520 119.914 -0.175 0.000 2.406 46 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 46 V C -0.167 175.779 176.094 -0.247 0.000 1.043 46 V CA -0.658 61.511 62.300 -0.218 0.000 0.915 46 V CB 1.305 33.001 31.823 -0.213 0.000 0.988 46 V HN 0.685 nan 8.190 nan 0.000 0.466 47 V N 5.465 125.232 119.914 -0.247 0.000 2.461 47 V HA 0.233 4.352 4.120 -0.000 0.000 0.275 47 V C 0.815 176.794 176.094 -0.192 0.000 1.047 47 V CA 0.036 62.190 62.300 -0.243 0.000 0.955 47 V CB 1.084 32.746 31.823 -0.269 0.000 0.988 47 V HN 0.989 nan 8.190 nan 0.000 0.471 48 E N 3.770 123.865 120.200 -0.176 0.000 2.134 48 E HA 0.314 4.664 4.350 -0.000 0.000 0.194 48 E C -0.133 176.409 176.600 -0.097 0.000 0.937 48 E CA 0.374 56.704 56.400 -0.117 0.000 0.874 48 E CB 0.514 30.156 29.700 -0.097 0.000 0.853 48 E HN 0.587 nan 8.360 nan 0.000 0.471 49 I N 2.471 122.958 120.570 -0.139 0.000 2.410 49 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 49 I C -2.559 173.450 176.117 -0.180 0.000 1.009 49 I CA -2.574 58.604 61.300 -0.204 0.000 1.111 49 I CB 1.900 39.603 38.000 -0.494 0.000 1.262 49 I HN -0.185 nan 8.210 nan 0.000 0.443 50 P HA 0.145 nan 4.420 nan 0.000 0.272 50 P C -0.506 176.724 177.300 -0.118 0.000 1.223 50 P CA -0.564 62.481 63.100 -0.091 0.000 0.784 50 P CB 0.565 32.254 31.700 -0.018 0.000 0.923 51 R N 2.393 122.774 120.500 -0.198 0.000 2.640 51 R HA -0.044 4.296 4.340 -0.000 0.000 0.270 51 R C -0.106 176.065 176.300 -0.213 0.000 1.024 51 R CA 0.276 56.159 56.100 -0.363 0.000 1.085 51 R CB -0.181 29.694 30.300 -0.707 0.000 0.963 51 R HN 0.529 nan 8.270 nan 0.000 0.426 52 W N 0.839 122.090 121.300 -0.082 0.000 3.750 52 W HA -0.243 4.417 4.660 -0.000 0.000 0.329 52 W C -0.078 176.269 176.519 -0.287 0.000 1.247 52 W CA 1.049 58.264 57.345 -0.216 0.000 0.698 52 W CB -2.837 26.532 29.460 -0.152 0.000 2.324 52 W HN 0.713 nan 8.180 nan 0.000 1.357 53 T N -2.949 111.642 114.554 0.061 0.000 2.927 53 T HA 0.703 5.053 4.350 -0.000 0.000 0.286 53 T C 0.774 175.591 174.700 0.195 0.000 1.040 53 T CA 0.109 62.255 62.100 0.077 0.000 1.010 53 T CB 2.182 71.093 68.868 0.072 0.000 1.177 53 T HN -0.094 nan 8.240 nan 0.000 0.546 54 N N -0.458 118.395 118.700 0.255 0.000 2.360 54 N HA 0.363 5.103 4.740 -0.000 0.000 0.211 54 N C 0.403 176.155 175.510 0.404 0.000 1.147 54 N CA -0.054 53.229 53.050 0.389 0.000 0.866 54 N CB 0.381 39.109 38.487 0.401 0.000 1.206 54 N HN 0.912 nan 8.380 nan 0.000 0.478 55 A N 1.398 124.395 122.820 0.295 0.000 2.545 55 A HA 0.009 4.329 4.320 -0.000 0.000 0.253 55 A C 0.359 177.906 177.584 -0.061 0.000 1.074 55 A CA 0.391 52.367 52.037 -0.101 0.000 0.760 55 A CB 0.084 19.007 19.000 -0.127 0.000 1.005 55 A HN -0.016 nan 8.150 nan 0.000 0.506 56 K N 4.155 124.497 120.400 -0.096 0.000 2.142 56 K HA 0.239 4.558 4.320 -0.000 0.000 0.250 56 K C -0.596 175.979 176.600 -0.042 0.000 1.148 56 K CA 0.209 56.494 56.287 -0.004 0.000 1.040 56 K CB -0.507 32.033 32.500 0.066 0.000 1.569 56 K HN 0.701 nan 8.250 nan 0.000 0.361 57 L N 2.665 123.862 121.223 -0.045 0.000 2.371 57 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 57 L C 0.460 177.318 176.870 -0.020 0.000 1.124 57 L CA -0.019 54.813 54.840 -0.013 0.000 0.816 57 L CB 0.676 42.751 42.059 0.026 0.000 1.129 57 L HN 0.367 nan 8.230 nan 0.000 0.448 58 E N 2.492 122.675 120.200 -0.028 0.000 2.413 58 E HA 0.432 4.782 4.350 -0.000 0.000 0.277 58 E C -1.144 175.407 176.600 -0.082 0.000 0.958 58 E CA -0.917 55.458 56.400 -0.042 0.000 0.779 58 E CB 2.634 32.325 29.700 -0.014 0.000 1.278 58 E HN 0.393 nan 8.360 nan 0.000 0.456 59 I N 1.870 122.370 120.570 -0.117 0.000 2.618 59 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 59 I C 0.070 176.125 176.117 -0.104 0.000 1.146 59 I CA 0.624 61.838 61.300 -0.144 0.000 1.425 59 I CB 0.383 38.253 38.000 -0.216 0.000 1.383 59 I HN 0.381 nan 8.210 nan 0.000 0.562 60 T N 7.144 121.653 114.554 -0.076 0.000 2.771 60 T HA 0.170 4.520 4.350 -0.000 0.000 0.291 60 T C 1.052 175.778 174.700 0.043 0.000 0.954 60 T CA -0.646 61.440 62.100 -0.023 0.000 1.045 60 T CB 1.288 70.136 68.868 -0.032 0.000 0.917 60 T HN 0.524 nan 8.240 nan 0.000 0.484 61 K N 1.873 122.324 120.400 0.086 0.000 2.217 61 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 61 K C 1.359 178.056 176.600 0.162 0.000 1.051 61 K CA 1.043 57.449 56.287 0.198 0.000 0.952 61 K CB 0.181 32.823 32.500 0.237 0.000 0.736 61 K HN 0.475 nan 8.250 nan 0.000 0.453 62 E N 0.565 120.827 120.200 0.104 0.000 2.489 62 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 62 E C -0.089 176.553 176.600 0.069 0.000 1.057 62 E CA 0.339 56.789 56.400 0.083 0.000 0.866 62 E CB 0.311 30.050 29.700 0.066 0.000 0.916 62 E HN 0.103 nan 8.360 nan 0.000 0.500 63 E N 0.740 120.980 120.200 0.066 0.000 2.191 63 E HA 0.196 4.546 4.350 -0.000 0.000 0.274 63 E C -0.573 176.080 176.600 0.088 0.000 0.948 63 E CA -0.394 56.042 56.400 0.061 0.000 0.802 63 E CB 1.506 31.222 29.700 0.026 0.000 1.137 63 E HN -0.030 nan 8.360 nan 0.000 0.397 64 T N 3.939 118.554 114.554 0.101 0.000 2.908 64 T HA 0.061 4.411 4.350 -0.000 0.000 0.301 64 T C 1.296 176.100 174.700 0.172 0.000 1.019 64 T CA 0.237 62.408 62.100 0.118 0.000 1.152 64 T CB -0.007 68.916 68.868 0.091 0.000 0.966 64 T HN 0.560 nan 8.240 nan 0.000 0.540 65 L N 1.321 122.645 121.223 0.167 0.000 4.937 65 L HA -0.269 4.071 4.340 -0.000 0.000 0.422 65 L C 0.490 177.445 176.870 0.142 0.000 1.059 65 L CA 0.285 55.240 54.840 0.192 0.000 1.111 65 L CB -2.179 40.033 42.059 0.254 0.000 2.033 65 L HN 0.906 nan 8.230 nan 0.000 0.708 66 N N -1.603 117.156 118.700 0.098 0.000 2.678 66 N HA -0.139 4.601 4.740 -0.000 0.000 0.268 66 N C -2.020 173.436 175.510 -0.090 0.000 1.010 66 N CA 0.716 53.785 53.050 0.031 0.000 0.784 66 N CB -0.690 37.850 38.487 0.089 0.000 0.905 66 N HN 0.472 nan 8.380 nan 0.000 0.552 67 P HA 0.082 nan 4.420 nan 0.000 0.273 67 P C 0.181 177.291 177.300 -0.317 0.000 1.250 67 P CA -0.078 62.733 63.100 -0.481 0.000 0.793 67 P CB 0.911 31.944 31.700 -1.113 0.000 1.011 68 I N 1.375 121.756 120.570 -0.316 0.000 2.342 68 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 68 I C 0.580 176.551 176.117 -0.243 0.000 1.010 68 I CA -0.182 60.987 61.300 -0.218 0.000 1.308 68 I CB 0.178 38.077 38.000 -0.168 0.000 1.400 68 I HN 0.142 nan 8.210 nan 0.000 0.488 69 I N 5.234 125.722 120.570 -0.138 0.000 2.865 69 I HA 0.238 4.408 4.170 -0.000 0.000 0.302 69 I C -0.315 175.802 176.117 -0.001 0.000 1.140 69 I CA -0.787 60.466 61.300 -0.078 0.000 1.021 69 I CB 2.360 40.308 38.000 -0.086 0.000 1.233 69 I HN 0.533 nan 8.210 nan 0.000 0.427 70 Q N 3.171 123.004 119.800 0.056 0.000 2.313 70 Q HA 0.061 4.401 4.340 -0.000 0.000 0.266 70 Q C -0.626 175.354 176.000 -0.034 0.000 0.989 70 Q CA -0.265 55.534 55.803 -0.006 0.000 0.890 70 Q CB 0.944 29.649 28.738 -0.055 0.000 1.200 70 Q HN 0.422 nan 8.270 nan 0.000 0.396 71 D N 1.571 121.944 120.400 -0.045 0.000 2.378 71 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 71 D C -0.761 175.513 176.300 -0.042 0.000 1.180 71 D CA 0.427 54.410 54.000 -0.027 0.000 0.895 71 D CB 0.828 41.623 40.800 -0.009 0.000 1.192 71 D HN 0.607 nan 8.370 nan 0.000 0.438 72 T N -0.424 114.119 114.554 -0.017 0.000 2.906 72 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 72 T C -0.775 173.927 174.700 0.003 0.000 1.061 72 T CA -1.103 60.990 62.100 -0.010 0.000 1.000 72 T CB 1.871 70.741 68.868 0.003 0.000 1.103 72 T HN 0.147 nan 8.240 nan 0.000 0.486 73 K N 1.607 122.014 120.400 0.012 0.000 2.578 73 K HA 0.383 4.703 4.320 -0.000 0.000 0.250 73 K C -0.554 176.061 176.600 0.024 0.000 0.955 73 K CA -0.797 55.499 56.287 0.017 0.000 0.825 73 K CB 1.782 34.293 32.500 0.018 0.000 1.151 73 K HN 0.906 nan 8.250 nan 0.000 0.432 74 K N 1.044 121.456 120.400 0.019 0.000 3.148 74 K HA -0.275 4.044 4.320 -0.000 0.000 0.267 74 K C 0.682 177.298 176.600 0.027 0.000 0.996 74 K CA 0.782 57.081 56.287 0.021 0.000 0.737 74 K CB -1.641 30.872 32.500 0.021 0.000 1.308 74 K HN 1.166 nan 8.250 nan 0.000 0.470 75 G N -0.625 108.190 108.800 0.026 0.000 2.212 75 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.266 75 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.266 75 G C -0.038 174.884 174.900 0.037 0.000 0.978 75 G CA 1.114 46.232 45.100 0.029 0.000 0.632 75 G HN 0.382 nan 8.290 nan 0.000 0.537 76 K N -0.303 120.123 120.400 0.043 0.000 2.221 76 K HA 0.773 5.092 4.320 -0.000 0.000 0.243 76 K C 0.561 177.192 176.600 0.052 0.000 0.968 76 K CA -0.973 55.352 56.287 0.062 0.000 0.846 76 K CB 1.530 34.080 32.500 0.084 0.000 1.141 76 K HN 0.119 nan 8.250 nan 0.000 0.434 77 L N 1.914 123.174 121.223 0.062 0.000 2.490 77 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 77 L C 0.613 177.439 176.870 -0.073 0.000 1.201 77 L CA -0.011 54.800 54.840 -0.047 0.000 0.869 77 L CB 0.274 42.282 42.059 -0.086 0.000 1.123 77 L HN 0.470 nan 8.230 nan 0.000 0.484 78 R N 2.942 123.331 120.500 -0.185 0.000 2.254 78 R HA 0.478 4.818 4.340 -0.000 0.000 0.318 78 R C -1.484 174.654 176.300 -0.270 0.000 1.031 78 R CA -0.343 55.695 56.100 -0.103 0.000 0.905 78 R CB 0.607 30.880 30.300 -0.046 0.000 1.050 78 R HN 0.329 nan 8.270 nan 0.000 0.456 79 F N 2.896 122.887 119.950 0.068 0.000 2.551 79 F HA 0.352 4.879 4.527 -0.000 0.000 0.316 79 F C -0.126 175.732 175.800 0.097 0.000 1.089 79 F CA -0.937 57.119 58.000 0.094 0.000 0.915 79 F CB 2.030 41.082 39.000 0.085 0.000 1.186 79 F HN 0.107 nan 8.300 nan 0.000 0.456 80 V N 4.141 124.254 119.914 0.332 0.000 2.607 80 V HA 0.392 4.512 4.120 -0.000 0.000 0.289 80 V C 0.235 176.439 176.094 0.183 0.000 1.053 80 V CA -0.849 61.582 62.300 0.219 0.000 0.996 80 V CB 0.960 32.946 31.823 0.272 0.000 0.995 80 V HN 0.542 nan 8.190 nan 0.000 0.476 81 R N 3.018 123.551 120.500 0.056 0.000 2.615 81 R HA 0.288 4.628 4.340 -0.000 0.000 0.270 81 R C -0.168 176.230 176.300 0.163 0.000 1.081 81 R CA -0.567 55.590 56.100 0.095 0.000 1.154 81 R CB 0.007 30.214 30.300 -0.154 0.000 1.063 81 R HN 0.601 nan 8.270 nan 0.000 0.519 82 N N 0.755 119.653 118.700 0.330 0.000 2.430 82 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 82 N C -0.700 175.128 175.510 0.530 0.000 1.100 82 N CA 0.013 53.296 53.050 0.388 0.000 0.961 82 N CB 0.794 39.438 38.487 0.261 0.000 1.075 82 N HN 0.352 nan 8.380 nan 0.000 0.478 83 C N 3.321 122.845 119.300 0.373 0.000 2.301 83 C HA 0.306 4.766 4.460 -0.000 0.000 0.323 83 C C 0.598 175.652 174.990 0.107 0.000 1.265 83 C CA -1.187 57.959 59.018 0.213 0.000 1.503 83 C CB -1.019 26.731 27.740 0.016 0.000 2.195 83 C HN 0.662 nan 8.230 nan 0.000 0.477 84 F N 6.926 126.557 119.950 -0.532 0.000 2.635 84 F HA 0.173 4.699 4.527 -0.000 0.000 0.379 84 F C -1.007 174.411 175.800 -0.637 0.000 1.094 84 F CA -0.814 56.560 58.000 -1.044 0.000 1.300 84 F CB 0.881 38.637 39.000 -2.074 0.000 1.035 84 F HN 0.484 nan 8.300 nan 0.000 0.581 85 P HA 0.053 nan 4.420 nan 0.000 0.254 85 P C -0.909 176.117 177.300 -0.457 0.000 1.494 85 P CA 0.199 62.368 63.100 -1.551 0.000 0.961 85 P CB -0.070 30.744 31.700 -1.477 0.000 1.493 86 H N 0.067 119.245 119.070 0.179 0.000 2.483 86 H HA 0.324 4.880 4.556 -0.000 0.000 0.338 86 H C -0.289 175.307 175.328 0.446 0.000 1.152 86 H CA -0.182 56.064 56.048 0.330 0.000 1.264 86 H CB 0.908 30.891 29.762 0.368 0.000 1.510 86 H HN 0.079 nan 8.280 nan 0.000 0.530 87 H N 0.914 120.184 119.070 0.333 0.000 2.638 87 H HA 0.318 4.874 4.556 -0.000 0.000 0.303 87 H C 0.900 176.421 175.328 0.322 0.000 1.034 87 H CA 0.234 56.364 56.048 0.137 0.000 1.225 87 H CB -0.094 29.594 29.762 -0.125 0.000 1.394 87 H HN 1.040 nan 8.280 nan 0.000 0.477 88 G N 3.585 112.569 108.800 0.305 0.000 2.582 88 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.288 88 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.288 88 G C -0.482 174.603 174.900 0.308 0.000 1.247 88 G CA 0.351 45.596 45.100 0.241 0.000 0.972 88 G HN 0.606 nan 8.290 nan 0.000 0.557 89 Y N 0.954 121.294 120.300 0.066 0.000 2.359 89 Y HA 0.431 4.980 4.550 -0.000 0.000 0.330 89 Y C 1.855 177.489 175.900 -0.442 0.000 1.143 89 Y CA 0.586 58.487 58.100 -0.332 0.000 1.318 89 Y CB 0.885 39.139 38.460 -0.343 0.000 1.234 89 Y HN 0.602 nan 8.280 nan 0.000 0.522 90 I N -0.537 119.579 120.570 -0.756 0.000 3.861 90 I HA 0.325 4.495 4.170 -0.000 0.000 0.329 90 I C -0.705 174.873 176.117 -0.897 0.000 1.321 90 I CA 0.027 60.893 61.300 -0.724 0.000 1.126 90 I CB -0.210 37.389 38.000 -0.668 0.000 1.018 90 I HN 0.518 nan 8.210 nan 0.000 0.407 91 H N -0.791 118.054 119.070 -0.375 0.000 2.985 91 H HA 0.463 5.019 4.556 -0.000 0.000 0.360 91 H C -0.796 174.394 175.328 -0.230 0.000 1.221 91 H CA -0.989 54.887 56.048 -0.287 0.000 1.121 91 H CB 0.548 30.200 29.762 -0.183 0.000 1.854 91 H HN -0.041 nan 8.280 nan 0.000 0.551 92 N N 1.227 119.875 118.700 -0.087 0.000 2.442 92 N HA 0.042 4.781 4.740 -0.000 0.000 0.265 92 N C -1.173 174.284 175.510 -0.088 0.000 1.138 92 N CA 0.121 53.095 53.050 -0.127 0.000 0.956 92 N CB 0.643 39.036 38.487 -0.157 0.000 1.067 92 N HN 0.440 nan 8.380 nan 0.000 0.474 93 Y N 1.109 121.254 120.300 -0.257 0.000 2.409 93 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 93 Y C 0.575 176.305 175.900 -0.284 0.000 1.033 93 Y CA -0.133 57.803 58.100 -0.273 0.000 1.094 93 Y CB 1.237 39.477 38.460 -0.368 0.000 1.210 93 Y HN 0.602 nan 8.280 nan 0.000 0.456 94 G N 1.640 109.906 108.800 -0.890 0.000 2.529 94 G HA2 0.673 4.633 3.960 -0.000 0.000 0.238 94 G HA3 0.673 4.633 3.960 -0.000 0.000 0.238 94 G C -1.949 172.522 174.900 -0.715 0.000 1.207 94 G CA -0.247 44.475 45.100 -0.628 0.000 0.928 94 G HN 1.065 nan 8.290 nan 0.000 0.495 95 A N -1.421 121.081 122.820 -0.530 0.000 2.602 95 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 95 A C -2.066 175.281 177.584 -0.394 0.000 1.114 95 A CA -0.568 51.168 52.037 -0.502 0.000 0.683 95 A CB 1.270 20.052 19.000 -0.364 0.000 1.281 95 A HN 0.785 nan 8.150 nan 0.000 0.416 96 F N 1.707 121.477 119.950 -0.299 0.000 2.415 96 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 96 F C -1.800 173.844 175.800 -0.261 0.000 1.119 96 F CA -2.556 55.269 58.000 -0.291 0.000 1.069 96 F CB 1.450 40.246 39.000 -0.341 0.000 1.124 96 F HN 0.281 nan 8.300 nan 0.000 0.472 97 P HA 0.040 nan 4.420 nan 0.000 0.274 97 P C -0.868 176.279 177.300 -0.255 0.000 1.246 97 P CA -0.009 63.008 63.100 -0.138 0.000 0.795 97 P CB 0.698 32.305 31.700 -0.154 0.000 1.006 98 Q N -2.430 117.079 119.800 -0.485 0.000 2.475 98 Q HA -0.145 4.195 4.340 -0.000 0.000 0.280 98 Q C -0.088 175.673 176.000 -0.397 0.000 1.234 98 Q CA 0.990 56.000 55.803 -1.321 0.000 0.873 98 Q CB -2.561 25.406 28.738 -1.284 0.000 1.256 98 Q HN 0.796 nan 8.270 nan 0.000 0.475 99 T N -3.670 110.909 114.554 0.041 0.000 2.896 99 T HA 0.730 5.080 4.350 -0.000 0.000 0.297 99 T C -1.460 173.610 174.700 0.617 0.000 1.108 99 T CA -0.814 61.494 62.100 0.347 0.000 1.004 99 T CB 2.388 71.376 68.868 0.200 0.000 1.159 99 T HN 0.323 nan 8.240 nan 0.000 0.499 100 W N 1.183 122.702 121.300 0.365 0.000 3.405 100 W HA 0.452 5.112 4.660 -0.000 0.000 0.329 100 W C -1.458 175.230 176.519 0.282 0.000 1.142 100 W CA -0.836 56.727 57.345 0.362 0.000 1.235 100 W CB 1.626 31.359 29.460 0.455 0.000 1.341 100 W HN 0.710 nan 8.180 nan 0.000 0.481 101 E N 3.873 124.109 120.200 0.059 0.000 1.941 101 E HA 0.021 4.371 4.350 -0.000 0.000 0.275 101 E C -0.350 175.925 176.600 -0.541 0.000 1.113 101 E CA -0.118 56.237 56.400 -0.075 0.000 0.878 101 E CB 0.656 30.329 29.700 -0.045 0.000 1.070 101 E HN 0.283 nan 8.360 nan 0.000 0.399 102 D N 4.437 124.524 120.400 -0.523 0.000 2.451 102 D HA -0.033 4.607 4.640 -0.000 0.000 0.254 102 D C -1.438 174.611 176.300 -0.417 0.000 1.204 102 D CA -1.493 51.968 54.000 -0.899 0.000 0.896 102 D CB 1.014 41.560 40.800 -0.423 0.000 1.136 102 D HN 0.155 nan 8.370 nan 0.000 0.499 103 P HA 0.021 nan 4.420 nan 0.000 0.251 103 P C 0.468 177.726 177.300 -0.070 0.000 1.223 103 P CA 0.129 63.127 63.100 -0.171 0.000 0.796 103 P CB 0.571 32.217 31.700 -0.091 0.000 1.068 104 N N 0.310 118.962 118.700 -0.081 0.000 2.424 104 N HA 0.045 4.784 4.740 -0.000 0.000 0.178 104 N C 0.823 176.336 175.510 0.005 0.000 1.060 104 N CA 0.609 53.657 53.050 -0.004 0.000 0.901 104 N CB 0.636 39.145 38.487 0.036 0.000 0.979 104 N HN 0.198 nan 8.380 nan 0.000 0.451 105 V N -2.881 117.037 119.914 0.008 0.000 2.962 105 V HA 0.507 4.627 4.120 -0.000 0.000 0.313 105 V C -0.007 176.156 176.094 0.114 0.000 1.099 105 V CA -1.125 61.188 62.300 0.022 0.000 0.971 105 V CB 1.928 33.727 31.823 -0.041 0.000 1.028 105 V HN -0.149 nan 8.190 nan 0.000 0.430 106 S N 1.052 116.810 115.700 0.096 0.000 2.513 106 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 106 S C -0.395 174.323 174.600 0.196 0.000 1.254 106 S CA -0.285 58.012 58.200 0.160 0.000 1.053 106 S CB -0.253 62.991 63.200 0.073 0.000 0.958 106 S HN 0.879 nan 8.310 nan 0.000 0.491 107 H N 5.528 124.614 119.070 0.026 0.000 2.690 107 H HA 0.259 4.815 4.556 -0.000 0.000 0.314 107 H C -1.641 173.742 175.328 0.093 0.000 1.069 107 H CA -1.695 54.404 56.048 0.085 0.000 1.436 107 H CB 0.557 30.408 29.762 0.148 0.000 1.462 107 H HN 0.433 nan 8.280 nan 0.000 0.511 108 P HA -0.202 nan 4.420 nan 0.000 0.216 108 P C 0.856 178.270 177.300 0.191 0.000 1.154 108 P CA 1.483 64.670 63.100 0.145 0.000 0.865 108 P CB 0.462 32.233 31.700 0.117 0.000 0.789 109 E N -1.048 119.331 120.200 0.298 0.000 2.077 109 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 109 E C 1.846 178.550 176.600 0.173 0.000 0.989 109 E CA 2.102 58.740 56.400 0.396 0.000 0.800 109 E CB -1.243 28.907 29.700 0.750 0.000 0.746 109 E HN 0.409 nan 8.360 nan 0.000 0.452 110 T N -3.045 111.551 114.554 0.071 0.000 3.001 110 T HA 0.185 4.535 4.350 -0.000 0.000 0.251 110 T C 0.435 175.084 174.700 -0.085 0.000 1.040 110 T CA -0.367 61.649 62.100 -0.140 0.000 0.985 110 T CB 0.282 68.973 68.868 -0.296 0.000 1.011 110 T HN -0.160 nan 8.240 nan 0.000 0.509 111 K N 0.824 121.229 120.400 0.008 0.000 3.129 111 K HA -0.081 4.239 4.320 -0.000 0.000 0.273 111 K C -0.068 176.521 176.600 -0.019 0.000 1.123 111 K CA 0.837 57.130 56.287 0.010 0.000 0.800 111 K CB -2.410 30.086 32.500 -0.006 0.000 1.238 111 K HN 0.856 nan 8.250 nan 0.000 0.492 112 A N -0.544 122.257 122.820 -0.032 0.000 2.539 112 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 112 A C 0.193 177.730 177.584 -0.079 0.000 1.073 112 A CA -0.302 51.688 52.037 -0.079 0.000 0.700 112 A CB 1.626 20.532 19.000 -0.155 0.000 1.296 112 A HN 0.405 nan 8.150 nan 0.000 0.405 113 V N 0.224 120.093 119.914 -0.075 0.000 3.051 113 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 113 V C 0.898 176.829 176.094 -0.272 0.000 1.083 113 V CA 0.088 62.345 62.300 -0.071 0.000 1.104 113 V CB 0.355 32.152 31.823 -0.043 0.000 1.027 113 V HN 1.502 nan 8.190 nan 0.000 0.483 114 G N 1.517 110.120 108.800 -0.328 0.000 2.606 114 G HA2 0.250 4.210 3.960 -0.000 0.000 0.252 114 G HA3 0.250 4.210 3.960 -0.000 0.000 0.252 114 G C 0.443 175.207 174.900 -0.227 0.000 1.206 114 G CA 0.297 45.156 45.100 -0.403 0.000 0.861 114 G HN 1.117 nan 8.290 nan 0.000 0.561 115 D N -1.016 119.279 120.400 -0.175 0.000 2.319 115 D HA -0.054 4.586 4.640 -0.000 0.000 0.230 115 D C 0.777 177.063 176.300 -0.023 0.000 1.094 115 D CA -0.402 53.545 54.000 -0.088 0.000 0.856 115 D CB -0.399 40.362 40.800 -0.064 0.000 0.915 115 D HN 0.356 nan 8.370 nan 0.000 0.517 116 N N 0.576 119.239 118.700 -0.061 0.000 2.746 116 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 116 N C -1.676 174.026 175.510 0.319 0.000 1.055 116 N CA 0.905 54.030 53.050 0.125 0.000 0.699 116 N CB -0.992 37.615 38.487 0.201 0.000 0.919 116 N HN 0.373 nan 8.380 nan 0.000 0.548 117 D N -1.642 118.929 120.400 0.285 0.000 2.694 117 D HA 0.382 5.022 4.640 -0.000 0.000 0.260 117 D C -2.749 173.649 176.300 0.163 0.000 1.250 117 D CA -0.967 53.151 54.000 0.196 0.000 0.763 117 D CB 1.398 42.226 40.800 0.047 0.000 1.311 117 D HN -0.096 nan 8.370 nan 0.000 0.420 118 P HA 0.161 nan 4.420 nan 0.000 0.268 118 P C 0.049 177.325 177.300 -0.040 0.000 1.208 118 P CA -0.180 62.874 63.100 -0.077 0.000 0.777 118 P CB 0.610 32.105 31.700 -0.343 0.000 0.875 119 I N 2.174 122.748 120.570 0.007 0.000 2.692 119 I HA -0.004 4.165 4.170 -0.000 0.000 0.284 119 I C 0.134 176.114 176.117 -0.228 0.000 1.159 119 I CA 0.165 61.444 61.300 -0.036 0.000 1.423 119 I CB 0.366 38.380 38.000 0.024 0.000 1.380 119 I HN 0.253 nan 8.210 nan 0.000 0.580 120 D N 6.567 126.819 120.400 -0.247 0.000 2.264 120 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 120 D C -0.686 175.258 176.300 -0.593 0.000 1.070 120 D CA -0.046 53.692 54.000 -0.438 0.000 0.912 120 D CB 1.894 42.520 40.800 -0.291 0.000 1.193 120 D HN 0.154 nan 8.370 nan 0.000 0.427 121 V N 1.999 121.430 119.914 -0.804 0.000 2.588 121 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 121 V C -0.123 175.582 176.094 -0.649 0.000 1.042 121 V CA -0.872 60.955 62.300 -0.789 0.000 0.877 121 V CB 1.828 33.024 31.823 -1.044 0.000 0.996 121 V HN 0.309 nan 8.190 nan 0.000 0.425 122 L N 3.647 124.580 121.223 -0.483 0.000 2.280 122 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 122 L C 0.043 176.713 176.870 -0.333 0.000 1.023 122 L CA -0.283 54.302 54.840 -0.425 0.000 0.819 122 L CB 1.477 43.156 42.059 -0.633 0.000 1.212 122 L HN 0.593 nan 8.230 nan 0.000 0.420 123 E N 4.875 124.925 120.200 -0.249 0.000 2.109 123 E HA 0.176 4.526 4.350 -0.000 0.000 0.278 123 E C 0.401 176.905 176.600 -0.160 0.000 0.954 123 E CA -0.420 55.864 56.400 -0.192 0.000 0.779 123 E CB 1.670 31.264 29.700 -0.177 0.000 1.093 123 E HN 0.720 nan 8.360 nan 0.000 0.401 124 I N 1.648 122.102 120.570 -0.193 0.000 3.806 124 I HA 0.355 4.525 4.170 -0.000 0.000 0.321 124 I C 0.789 176.761 176.117 -0.240 0.000 1.315 124 I CA -0.566 60.573 61.300 -0.269 0.000 1.148 124 I CB 0.115 37.824 38.000 -0.486 0.000 1.028 124 I HN 0.253 nan 8.210 nan 0.000 0.415 125 G N 1.946 110.676 108.800 -0.117 0.000 2.634 125 G HA2 0.090 4.050 3.960 -0.000 0.000 0.255 125 G HA3 0.090 4.050 3.960 -0.000 0.000 0.255 125 G C 0.804 175.698 174.900 -0.009 0.000 1.205 125 G CA 0.156 45.245 45.100 -0.018 0.000 0.884 125 G HN 0.637 nan 8.290 nan 0.000 0.549 126 E N -0.899 119.332 120.200 0.053 0.000 2.152 126 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 126 E C 0.594 177.196 176.600 0.004 0.000 0.983 126 E CA 0.895 57.325 56.400 0.049 0.000 0.818 126 E CB -0.256 29.496 29.700 0.086 0.000 0.758 126 E HN 0.265 nan 8.360 nan 0.000 0.467 127 T N 1.841 116.396 114.554 0.001 0.000 2.869 127 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 127 T C 0.261 174.937 174.700 -0.040 0.000 0.987 127 T CA -0.451 61.651 62.100 0.002 0.000 1.109 127 T CB 1.022 69.903 68.868 0.023 0.000 0.932 127 T HN 0.082 nan 8.240 nan 0.000 0.518 128 I N 2.939 123.493 120.570 -0.027 0.000 2.471 128 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 128 I C 0.993 177.111 176.117 0.002 0.000 1.079 128 I CA -0.371 60.898 61.300 -0.052 0.000 1.398 128 I CB 0.572 38.569 38.000 -0.004 0.000 1.403 128 I HN 0.701 nan 8.210 nan 0.000 0.530 129 A N 7.020 129.817 122.820 -0.039 0.000 2.249 129 A HA 0.557 4.877 4.320 -0.000 0.000 0.281 129 A C -0.782 176.832 177.584 0.050 0.000 1.127 129 A CA -0.124 51.889 52.037 -0.038 0.000 0.833 129 A CB 0.442 19.355 19.000 -0.145 0.000 1.140 129 A HN 0.686 nan 8.150 nan 0.000 0.502 130 Y N -2.485 117.802 120.300 -0.022 0.000 2.524 130 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 130 Y C 0.027 175.923 175.900 -0.008 0.000 1.012 130 Y CA -0.998 57.100 58.100 -0.003 0.000 1.068 130 Y CB 0.368 38.838 38.460 0.016 0.000 1.249 130 Y HN 0.453 nan 8.280 nan 0.000 0.468 131 T N 2.685 117.347 114.554 0.179 0.000 2.867 131 T HA 0.380 4.729 4.350 -0.000 0.000 0.297 131 T C 1.114 175.875 174.700 0.103 0.000 0.989 131 T CA 1.405 63.559 62.100 0.090 0.000 1.159 131 T CB 0.061 69.022 68.868 0.155 0.000 0.928 131 T HN 1.497 nan 8.240 nan 0.000 0.538 132 G N 2.695 111.469 108.800 -0.044 0.000 2.175 132 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 132 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 132 G C 0.085 174.910 174.900 -0.125 0.000 0.982 132 G CA 0.138 45.212 45.100 -0.042 0.000 0.641 132 G HN 0.826 nan 8.290 nan 0.000 0.527 133 Q N 0.520 120.074 119.800 -0.411 0.000 2.332 133 Q HA 0.484 4.824 4.340 -0.000 0.000 0.263 133 Q C -0.163 175.637 176.000 -0.334 0.000 0.979 133 Q CA -0.245 55.174 55.803 -0.640 0.000 0.885 133 Q CB 0.954 28.908 28.738 -1.308 0.000 1.218 133 Q HN 0.245 nan 8.270 nan 0.000 0.405 134 V N 5.749 125.538 119.914 -0.208 0.000 2.333 134 V HA 0.295 4.414 4.120 -0.000 0.000 0.274 134 V C -0.380 175.656 176.094 -0.097 0.000 1.028 134 V CA -0.428 61.763 62.300 -0.181 0.000 0.851 134 V CB 0.865 32.528 31.823 -0.267 0.000 1.000 134 V HN 0.772 nan 8.190 nan 0.000 0.456 135 K N 3.581 123.921 120.400 -0.099 0.000 2.328 135 K HA 0.818 5.138 4.320 -0.000 0.000 0.246 135 K C -1.034 175.564 176.600 -0.003 0.000 0.955 135 K CA -1.107 55.151 56.287 -0.049 0.000 0.817 135 K CB 1.991 34.444 32.500 -0.079 0.000 1.208 135 K HN 0.291 nan 8.250 nan 0.000 0.432 136 Q N 1.221 121.031 119.800 0.018 0.000 2.274 136 Q HA 0.388 4.727 4.340 -0.000 0.000 0.256 136 Q C -0.590 175.439 176.000 0.048 0.000 0.927 136 Q CA -0.627 55.198 55.803 0.037 0.000 0.939 136 Q CB 1.806 30.561 28.738 0.028 0.000 1.201 136 Q HN 0.579 nan 8.270 nan 0.000 0.426 137 V N -1.005 118.966 119.914 0.095 0.000 3.130 137 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 137 V C -1.152 175.038 176.094 0.161 0.000 1.158 137 V CA -1.268 61.097 62.300 0.108 0.000 1.029 137 V CB 2.254 34.148 31.823 0.118 0.000 1.057 137 V HN 0.752 nan 8.190 nan 0.000 0.436 138 K N 2.206 122.685 120.400 0.132 0.000 2.203 138 K HA 0.898 5.218 4.320 -0.000 0.000 0.251 138 K C -0.365 176.340 176.600 0.175 0.000 0.944 138 K CA -0.342 56.040 56.287 0.158 0.000 0.829 138 K CB 2.262 34.814 32.500 0.087 0.000 1.125 138 K HN 1.229 nan 8.250 nan 0.000 0.430 139 A N 3.531 126.490 122.820 0.232 0.000 2.328 139 A HA 0.358 4.678 4.320 -0.000 0.000 0.284 139 A C 0.519 178.163 177.584 0.100 0.000 1.160 139 A CA -0.820 51.308 52.037 0.152 0.000 0.818 139 A CB -0.010 19.088 19.000 0.163 0.000 1.087 139 A HN 0.870 nan 8.150 nan 0.000 0.504 140 L N 2.092 123.348 121.223 0.055 0.000 2.537 140 L HA 0.432 4.772 4.340 -0.000 0.000 0.224 140 L C 1.178 178.072 176.870 0.040 0.000 1.065 140 L CA 0.664 55.534 54.840 0.051 0.000 0.860 140 L CB 0.130 42.214 42.059 0.042 0.000 1.086 140 L HN 0.862 nan 8.230 nan 0.000 0.482 141 G N -0.254 108.560 108.800 0.023 0.000 2.340 141 G HA2 0.478 4.438 3.960 -0.000 0.000 0.299 141 G HA3 0.478 4.438 3.960 -0.000 0.000 0.299 141 G C -2.163 172.748 174.900 0.018 0.000 1.291 141 G CA -0.354 44.760 45.100 0.023 0.000 0.841 141 G HN -0.135 nan 8.290 nan 0.000 0.500 142 I N -0.428 120.168 120.570 0.043 0.000 2.787 142 I HA 0.618 4.788 4.170 -0.000 0.000 0.294 142 I C -1.126 175.100 176.117 0.180 0.000 1.365 142 I CA -1.103 60.260 61.300 0.104 0.000 1.029 142 I CB 2.132 40.212 38.000 0.134 0.000 1.313 142 I HN 0.563 nan 8.210 nan 0.000 0.431 143 M N 6.009 125.753 119.600 0.241 0.000 2.383 143 M HA 0.519 4.999 4.480 -0.000 0.000 0.325 143 M C -0.274 176.264 176.300 0.398 0.000 1.092 143 M CA -0.720 54.751 55.300 0.285 0.000 0.961 143 M CB 2.034 34.745 32.600 0.185 0.000 1.672 143 M HN 0.631 nan 8.290 nan 0.000 0.438 144 A N 3.744 126.780 122.820 0.360 0.000 3.015 144 A HA 0.446 4.766 4.320 -0.000 0.000 0.293 144 A C -0.633 176.832 177.584 -0.197 0.000 1.572 144 A CA -0.447 51.500 52.037 -0.150 0.000 1.274 144 A CB -0.498 18.303 19.000 -0.332 0.000 1.156 144 A HN 0.737 nan 8.150 nan 0.000 0.562 145 L N 2.348 123.385 121.223 -0.309 0.000 2.331 145 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 145 L C -0.396 176.145 176.870 -0.549 0.000 1.106 145 L CA 0.121 54.554 54.840 -0.679 0.000 0.824 145 L CB 0.695 42.379 42.059 -0.626 0.000 1.142 145 L HN 0.524 nan 8.230 nan 0.000 0.443 146 L N 5.149 126.059 121.223 -0.521 0.000 2.297 146 L HA 0.312 4.652 4.340 -0.000 0.000 0.277 146 L C -0.628 176.068 176.870 -0.291 0.000 1.040 146 L CA -0.468 54.152 54.840 -0.367 0.000 0.867 146 L CB 0.808 42.684 42.059 -0.304 0.000 1.244 146 L HN 0.600 nan 8.230 nan 0.000 0.433 147 D N 4.512 124.775 120.400 -0.229 0.000 2.339 147 D HA 0.082 4.721 4.640 -0.000 0.000 0.241 147 D C 0.370 176.603 176.300 -0.111 0.000 1.183 147 D CA 0.069 53.991 54.000 -0.130 0.000 0.859 147 D CB 0.543 41.313 40.800 -0.049 0.000 1.067 147 D HN 0.486 nan 8.370 nan 0.000 0.484 148 E N 2.410 122.546 120.200 -0.108 0.000 2.360 148 E HA -0.262 4.088 4.350 -0.000 0.000 0.238 148 E C 0.867 177.408 176.600 -0.099 0.000 1.186 148 E CA 0.498 56.840 56.400 -0.096 0.000 0.719 148 E CB -1.470 28.180 29.700 -0.082 0.000 1.236 148 E HN 0.900 nan 8.360 nan 0.000 0.386 149 G N -0.104 108.623 108.800 -0.121 0.000 2.184 149 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 149 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 149 G C -0.021 174.793 174.900 -0.144 0.000 0.975 149 G CA 0.804 45.830 45.100 -0.125 0.000 0.642 149 G HN 0.416 nan 8.290 nan 0.000 0.536 150 E N 0.383 120.487 120.200 -0.159 0.000 2.207 150 E HA 0.497 4.847 4.350 -0.000 0.000 0.270 150 E C -0.146 176.295 176.600 -0.265 0.000 0.927 150 E CA -0.605 55.684 56.400 -0.186 0.000 0.799 150 E CB 1.091 30.704 29.700 -0.144 0.000 1.172 150 E HN 0.072 nan 8.360 nan 0.000 0.404 151 T N 2.057 116.405 114.554 -0.343 0.000 2.792 151 T HA 0.009 4.359 4.350 -0.000 0.000 0.286 151 T C -0.287 174.173 174.700 -0.400 0.000 0.970 151 T CA 0.578 62.388 62.100 -0.483 0.000 1.187 151 T CB -0.103 68.393 68.868 -0.621 0.000 0.915 151 T HN 0.354 nan 8.240 nan 0.000 0.529 152 D N 3.182 123.322 120.400 -0.434 0.000 2.849 152 D HA 0.196 4.836 4.640 -0.000 0.000 0.314 152 D C -0.601 175.569 176.300 -0.217 0.000 1.210 152 D CA -0.695 53.153 54.000 -0.253 0.000 0.756 152 D CB 0.055 40.739 40.800 -0.193 0.000 1.222 152 D HN 0.495 nan 8.370 nan 0.000 0.521 153 W N 1.943 123.182 121.300 -0.101 0.000 2.377 153 W HA 0.083 4.743 4.660 -0.000 0.000 0.341 153 W C 0.952 177.383 176.519 -0.147 0.000 1.240 153 W CA 0.007 57.311 57.345 -0.069 0.000 1.311 153 W CB 0.631 30.085 29.460 -0.010 0.000 1.175 153 W HN -0.139 nan 8.180 nan 0.000 0.571 154 K N 2.949 123.412 120.400 0.105 0.000 2.483 154 K HA 0.356 4.676 4.320 -0.000 0.000 0.256 154 K C -1.032 175.518 176.600 -0.082 0.000 0.961 154 K CA -0.914 55.303 56.287 -0.116 0.000 0.873 154 K CB 1.422 33.747 32.500 -0.291 0.000 1.107 154 K HN 0.187 nan 8.250 nan 0.000 0.432 155 V N 4.690 124.493 119.914 -0.184 0.000 2.530 155 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 155 V C 0.462 176.423 176.094 -0.222 0.000 1.048 155 V CA -0.667 61.526 62.300 -0.180 0.000 0.997 155 V CB 0.707 32.377 31.823 -0.256 0.000 0.987 155 V HN 0.482 nan 8.190 nan 0.000 0.477 156 I N 4.850 125.335 120.570 -0.142 0.000 2.342 156 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 156 I C 0.455 176.503 176.117 -0.116 0.000 1.010 156 I CA 0.739 61.946 61.300 -0.155 0.000 1.308 156 I CB 1.214 39.152 38.000 -0.104 0.000 1.400 156 I HN 0.781 nan 8.210 nan 0.000 0.488 157 A N 6.537 129.273 122.820 -0.140 0.000 2.593 157 A HA 0.913 5.233 4.320 -0.000 0.000 0.290 157 A C -1.441 176.096 177.584 -0.078 0.000 1.126 157 A CA -0.568 51.427 52.037 -0.069 0.000 0.695 157 A CB 1.477 20.454 19.000 -0.038 0.000 1.290 157 A HN 0.612 nan 8.150 nan 0.000 0.414 158 I N 0.244 120.802 120.570 -0.022 0.000 2.656 158 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 158 I C -1.167 174.952 176.117 0.005 0.000 1.144 158 I CA -0.529 60.758 61.300 -0.022 0.000 1.038 158 I CB 1.844 39.847 38.000 0.006 0.000 1.244 158 I HN 0.760 nan 8.210 nan 0.000 0.420 159 D N 6.829 127.223 120.400 -0.009 0.000 2.487 159 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 159 D C 1.442 177.751 176.300 0.014 0.000 1.154 159 D CA 0.207 54.207 54.000 0.000 0.000 0.876 159 D CB 0.897 41.690 40.800 -0.011 0.000 1.161 159 D HN 0.544 nan 8.370 nan 0.000 0.478 160 I N 1.080 121.662 120.570 0.019 0.000 2.850 160 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 160 I C 0.812 176.937 176.117 0.013 0.000 1.257 160 I CA 0.840 62.150 61.300 0.017 0.000 1.465 160 I CB -0.367 37.642 38.000 0.016 0.000 1.091 160 I HN 0.184 nan 8.210 nan 0.000 0.467 161 N N 0.753 119.461 118.700 0.014 0.000 2.353 161 N HA 0.005 4.744 4.740 -0.000 0.000 0.185 161 N C 0.458 175.976 175.510 0.014 0.000 1.098 161 N CA -0.133 52.925 53.050 0.014 0.000 0.872 161 N CB 0.131 38.629 38.487 0.018 0.000 0.970 161 N HN 0.422 nan 8.380 nan 0.000 0.467 162 D N 1.111 121.521 120.400 0.016 0.000 2.414 162 D HA 0.009 4.648 4.640 -0.000 0.000 0.242 162 D C -1.608 174.699 176.300 0.011 0.000 1.129 162 D CA -1.603 52.410 54.000 0.023 0.000 0.885 162 D CB 1.404 42.227 40.800 0.039 0.000 1.198 162 D HN -0.022 nan 8.370 nan 0.000 0.437 163 P HA -0.067 nan 4.420 nan 0.000 0.221 163 P C 1.055 178.329 177.300 -0.043 0.000 1.145 163 P CA 0.901 63.994 63.100 -0.012 0.000 0.795 163 P CB 0.235 31.932 31.700 -0.005 0.000 0.775 164 L N -2.444 118.751 121.223 -0.047 0.000 2.607 164 L HA 0.210 4.549 4.340 -0.000 0.000 0.228 164 L C 2.162 178.975 176.870 -0.095 0.000 1.123 164 L CA 0.103 54.868 54.840 -0.125 0.000 0.890 164 L CB -0.546 41.412 42.059 -0.168 0.000 1.103 164 L HN -0.080 nan 8.230 nan 0.000 0.468 165 A N 1.551 124.354 122.820 -0.028 0.000 1.903 165 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 165 A C -0.197 177.373 177.584 -0.024 0.000 1.191 165 A CA 1.841 53.874 52.037 -0.007 0.000 0.638 165 A CB -1.673 17.331 19.000 0.007 0.000 0.823 165 A HN 0.259 nan 8.150 nan 0.000 0.451 166 P HA -0.136 nan 4.420 nan 0.000 0.218 166 P C 1.081 178.354 177.300 -0.046 0.000 1.148 166 P CA 1.488 64.567 63.100 -0.034 0.000 0.822 166 P CB -0.025 31.654 31.700 -0.036 0.000 0.784 167 K N -1.394 118.938 120.400 -0.112 0.000 2.365 167 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 167 K C 0.353 176.905 176.600 -0.080 0.000 1.042 167 K CA 0.292 56.482 56.287 -0.161 0.000 0.987 167 K CB -0.059 32.166 32.500 -0.458 0.000 0.779 167 K HN 0.174 nan 8.250 nan 0.000 0.484 168 L N 1.852 123.051 121.223 -0.040 0.000 2.262 168 L HA 0.199 4.539 4.340 -0.000 0.000 0.288 168 L C 0.616 177.530 176.870 0.072 0.000 1.035 168 L CA -0.287 54.597 54.840 0.073 0.000 0.820 168 L CB 0.989 43.115 42.059 0.113 0.000 1.204 168 L HN 0.069 nan 8.230 nan 0.000 0.424 169 N N 0.562 119.315 118.700 0.089 0.000 2.266 169 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 169 N C -0.473 175.079 175.510 0.071 0.000 1.211 169 N CA 0.095 53.187 53.050 0.069 0.000 0.881 169 N CB 1.356 39.877 38.487 0.056 0.000 1.153 169 N HN 0.528 nan 8.380 nan 0.000 0.489 170 D N -0.471 119.979 120.400 0.083 0.000 2.615 170 D HA 0.191 4.831 4.640 -0.000 0.000 0.267 170 D C 0.770 177.118 176.300 0.079 0.000 1.236 170 D CA -0.671 53.372 54.000 0.071 0.000 0.839 170 D CB 1.699 42.534 40.800 0.058 0.000 1.380 170 D HN -0.251 nan 8.370 nan 0.000 0.433 171 I N 1.700 122.306 120.570 0.059 0.000 2.236 171 I HA -0.264 3.906 4.170 -0.000 0.000 0.249 171 I C 1.562 177.719 176.117 0.067 0.000 1.102 171 I CA 1.983 63.315 61.300 0.053 0.000 1.365 171 I CB -0.161 37.854 38.000 0.026 0.000 1.051 171 I HN 0.401 nan 8.210 nan 0.000 0.420 172 E N 0.426 120.662 120.200 0.059 0.000 2.160 172 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 172 E C 1.827 178.476 176.600 0.082 0.000 0.991 172 E CA 1.406 57.839 56.400 0.054 0.000 0.810 172 E CB -0.471 29.252 29.700 0.037 0.000 0.742 172 E HN 0.545 nan 8.360 nan 0.000 0.466 173 D N -0.185 120.294 120.400 0.132 0.000 2.264 173 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 173 D C 1.787 178.279 176.300 0.320 0.000 0.966 173 D CA 0.506 54.644 54.000 0.230 0.000 0.864 173 D CB 0.041 41.018 40.800 0.296 0.000 0.933 173 D HN 0.080 nan 8.370 nan 0.000 0.499 174 V N 0.922 120.997 119.914 0.268 0.000 2.358 174 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 174 V C 2.418 178.707 176.094 0.325 0.000 1.047 174 V CA 1.536 64.056 62.300 0.367 0.000 1.035 174 V CB -0.317 31.615 31.823 0.182 0.000 0.658 174 V HN 0.067 nan 8.190 nan 0.000 0.452 175 E N 0.565 120.863 120.200 0.164 0.000 2.208 175 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 175 E C 2.143 178.758 176.600 0.026 0.000 0.988 175 E CA 1.211 57.671 56.400 0.100 0.000 0.828 175 E CB -0.241 29.490 29.700 0.052 0.000 0.763 175 E HN 0.577 nan 8.360 nan 0.000 0.478 176 K N -1.232 119.143 120.400 -0.041 0.000 2.103 176 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 176 K C 0.958 177.266 176.600 -0.486 0.000 1.052 176 K CA 1.206 57.324 56.287 -0.282 0.000 0.945 176 K CB -0.051 32.212 32.500 -0.395 0.000 0.722 176 K HN 0.198 nan 8.250 nan 0.000 0.443 177 Y N -1.615 118.646 120.300 -0.066 0.000 2.462 177 Y HA 0.216 4.766 4.550 -0.000 0.000 0.253 177 Y C -0.000 175.601 175.900 -0.498 0.000 1.095 177 Y CA -0.263 57.653 58.100 -0.308 0.000 1.283 177 Y CB 0.780 38.958 38.460 -0.470 0.000 1.138 177 Y HN -0.103 nan 8.280 nan 0.000 0.522 178 F N 1.715 121.747 119.950 0.137 0.000 2.577 178 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 178 F C -2.504 173.335 175.800 0.065 0.000 1.479 178 F CA -2.879 55.181 58.000 0.101 0.000 1.110 178 F CB 0.277 39.337 39.000 0.101 0.000 1.306 178 F HN -0.211 nan 8.300 nan 0.000 0.554 179 P HA 0.069 nan 4.420 nan 0.000 0.262 179 P C 0.982 178.351 177.300 0.117 0.000 1.182 179 P CA 1.477 64.638 63.100 0.101 0.000 0.761 179 P CB 1.163 32.890 31.700 0.045 0.000 0.795 180 G N 2.380 111.240 108.800 0.101 0.000 2.241 180 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 180 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 180 G C 0.658 175.624 174.900 0.110 0.000 0.998 180 G CA 0.256 45.414 45.100 0.096 0.000 0.621 180 G HN 0.545 nan 8.290 nan 0.000 0.519 181 L N 0.995 122.298 121.223 0.133 0.000 2.046 181 L HA 0.217 4.557 4.340 -0.000 0.000 0.208 181 L C 2.737 179.664 176.870 0.094 0.000 1.077 181 L CA 2.610 57.516 54.840 0.110 0.000 0.747 181 L CB -0.587 41.532 42.059 0.100 0.000 0.896 181 L HN 0.450 nan 8.230 nan 0.000 0.432 182 L N -0.865 120.405 121.223 0.080 0.000 2.046 182 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 182 L C 2.780 179.673 176.870 0.039 0.000 1.077 182 L CA 1.564 56.434 54.840 0.051 0.000 0.747 182 L CB -0.567 41.508 42.059 0.026 0.000 0.896 182 L HN 0.300 nan 8.230 nan 0.000 0.432 183 R N 0.361 120.889 120.500 0.046 0.000 2.096 183 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 183 R C 2.269 178.618 176.300 0.082 0.000 1.127 183 R CA 1.388 57.514 56.100 0.043 0.000 0.968 183 R CB -0.179 30.152 30.300 0.050 0.000 0.861 183 R HN 0.338 nan 8.270 nan 0.000 0.440 184 A N -0.230 122.656 122.820 0.109 0.000 1.929 184 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 184 A C 2.087 179.737 177.584 0.109 0.000 1.176 184 A CA 1.710 53.834 52.037 0.144 0.000 0.628 184 A CB -0.584 18.511 19.000 0.159 0.000 0.816 184 A HN 0.417 nan 8.150 nan 0.000 0.444 185 T N 0.489 115.126 114.554 0.139 0.000 2.777 185 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 185 T C 2.025 176.935 174.700 0.350 0.000 1.040 185 T CA 1.279 63.545 62.100 0.277 0.000 1.141 185 T CB -0.395 68.651 68.868 0.297 0.000 0.868 185 T HN 0.629 nan 8.240 nan 0.000 0.444 186 N N 1.273 120.057 118.700 0.140 0.000 2.084 186 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 186 N C 1.953 177.630 175.510 0.279 0.000 1.030 186 N CA 1.623 54.677 53.050 0.007 0.000 0.849 186 N CB -0.135 38.220 38.487 -0.221 0.000 1.012 186 N HN 0.593 nan 8.380 nan 0.000 0.423 187 E N -0.746 119.581 120.200 0.212 0.000 2.072 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 187 E C 1.990 178.715 176.600 0.208 0.000 0.985 187 E CA 0.813 57.341 56.400 0.213 0.000 0.801 187 E CB -0.436 29.380 29.700 0.194 0.000 0.750 187 E HN 0.453 nan 8.360 nan 0.000 0.452 188 W N 0.321 121.591 121.300 -0.049 0.000 2.317 188 W HA -0.232 4.428 4.660 -0.000 0.000 0.318 188 W C 1.841 178.220 176.519 -0.234 0.000 1.227 188 W CA 1.997 59.172 57.345 -0.284 0.000 1.269 188 W CB -0.480 28.613 29.460 -0.611 0.000 1.155 188 W HN 0.098 nan 8.180 nan 0.000 0.484 189 F N 0.022 120.231 119.950 0.432 0.000 2.365 189 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 189 F C 2.454 178.411 175.800 0.262 0.000 1.090 189 F CA 1.429 59.625 58.000 0.328 0.000 1.408 189 F CB -0.680 38.518 39.000 0.329 0.000 1.060 189 F HN -0.189 nan 8.300 nan 0.000 0.534 190 R N 0.280 121.003 120.500 0.371 0.000 2.093 190 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 190 R C 2.042 178.390 176.300 0.079 0.000 1.101 190 R CA 1.622 57.853 56.100 0.218 0.000 0.979 190 R CB -0.213 30.238 30.300 0.251 0.000 0.877 190 R HN 0.425 nan 8.270 nan 0.000 0.441 191 I N -2.345 118.238 120.570 0.022 0.000 4.070 191 I HA 0.050 4.220 4.170 -0.000 0.000 0.328 191 I C 1.655 177.636 176.117 -0.227 0.000 1.298 191 I CA -0.159 61.087 61.300 -0.091 0.000 1.173 191 I CB -0.121 37.841 38.000 -0.064 0.000 1.051 191 I HN -0.016 nan 8.210 nan 0.000 0.409 192 Y N 2.362 122.303 120.300 -0.598 0.000 2.365 192 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 192 Y C 1.651 177.250 175.900 -0.502 0.000 1.162 192 Y CA 0.994 58.606 58.100 -0.813 0.000 1.260 192 Y CB -0.915 36.597 38.460 -1.581 0.000 0.976 192 Y HN 0.117 nan 8.280 nan 0.000 0.548 193 K N 0.112 120.039 120.400 -0.788 0.000 2.358 193 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 193 K C 1.584 177.950 176.600 -0.389 0.000 1.030 193 K CA 0.159 56.051 56.287 -0.657 0.000 1.097 193 K CB 0.168 32.209 32.500 -0.764 0.000 0.862 193 K HN 0.358 nan 8.250 nan 0.000 0.534 194 I N 1.811 122.192 120.570 -0.315 0.000 2.286 194 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 194 I C -0.984 174.987 176.117 -0.244 0.000 1.115 194 I CA 1.191 62.359 61.300 -0.220 0.000 1.392 194 I CB -0.832 37.075 38.000 -0.154 0.000 1.065 194 I HN 0.010 nan 8.210 nan 0.000 0.418 195 P HA -0.108 nan 4.420 nan 0.000 0.230 195 P C 0.548 177.643 177.300 -0.342 0.000 1.158 195 P CA 1.186 63.994 63.100 -0.487 0.000 0.769 195 P CB -0.028 31.079 31.700 -0.988 0.000 0.807 196 D N -1.835 118.396 120.400 -0.281 0.000 2.339 196 D HA 0.149 4.788 4.640 -0.000 0.000 0.217 196 D C 1.576 177.791 176.300 -0.143 0.000 1.050 196 D CA 0.669 54.552 54.000 -0.195 0.000 0.856 196 D CB -0.004 40.675 40.800 -0.201 0.000 0.922 196 D HN 0.124 nan 8.370 nan 0.000 0.518 197 G N 0.861 109.577 108.800 -0.140 0.000 2.175 197 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 197 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 197 G C 0.432 175.269 174.900 -0.106 0.000 0.982 197 G CA -0.257 44.783 45.100 -0.100 0.000 0.641 197 G HN 0.109 nan 8.290 nan 0.000 0.527 198 K N 1.255 121.569 120.400 -0.143 0.000 2.126 198 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 198 K C -2.008 174.517 176.600 -0.125 0.000 1.007 198 K CA -1.542 54.660 56.287 -0.141 0.000 0.928 198 K CB 1.141 33.524 32.500 -0.194 0.000 1.013 198 K HN 0.255 nan 8.250 nan 0.000 0.473 199 P HA 0.119 nan 4.420 nan 0.000 0.279 199 P C -0.428 176.818 177.300 -0.091 0.000 1.252 199 P CA -0.420 62.630 63.100 -0.082 0.000 0.811 199 P CB 0.726 32.385 31.700 -0.068 0.000 1.035 200 E N 1.730 121.890 120.200 -0.068 0.000 2.442 200 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 200 E C 0.011 176.578 176.600 -0.054 0.000 1.004 200 E CA -0.146 56.222 56.400 -0.053 0.000 0.928 200 E CB 0.262 29.950 29.700 -0.020 0.000 0.937 200 E HN 0.299 nan 8.360 nan 0.000 0.446 201 N N 2.305 120.976 118.700 -0.048 0.000 2.381 201 N HA 0.140 4.880 4.740 -0.000 0.000 0.254 201 N C -0.799 174.661 175.510 -0.084 0.000 1.264 201 N CA -0.077 52.921 53.050 -0.086 0.000 0.942 201 N CB 0.991 39.422 38.487 -0.094 0.000 1.190 201 N HN 0.422 nan 8.380 nan 0.000 0.495 202 Q N -0.474 119.224 119.800 -0.171 0.000 2.458 202 Q HA 0.618 4.958 4.340 -0.000 0.000 0.282 202 Q C -1.296 174.535 176.000 -0.281 0.000 1.106 202 Q CA -0.455 55.282 55.803 -0.110 0.000 0.814 202 Q CB 1.850 30.540 28.738 -0.081 0.000 1.425 202 Q HN 0.425 nan 8.270 nan 0.000 0.437 203 F N 0.167 120.069 119.950 -0.080 0.000 2.551 203 F HA 0.770 5.296 4.527 -0.000 0.000 0.316 203 F C 0.018 175.704 175.800 -0.189 0.000 1.089 203 F CA -0.974 56.953 58.000 -0.123 0.000 0.915 203 F CB 1.737 40.707 39.000 -0.049 0.000 1.186 203 F HN 0.635 nan 8.300 nan 0.000 0.456 204 A N 1.468 124.191 122.820 -0.163 0.000 2.259 204 A HA 0.617 4.937 4.320 -0.000 0.000 0.278 204 A C -0.350 177.032 177.584 -0.337 0.000 1.107 204 A CA -0.360 51.408 52.037 -0.449 0.000 0.828 204 A CB -0.198 18.246 19.000 -0.927 0.000 1.111 204 A HN 0.881 nan 8.150 nan 0.000 0.498 205 F N -0.969 119.001 119.950 0.034 0.000 3.084 205 F HA -0.245 4.282 4.527 -0.000 0.000 0.286 205 F C 1.133 176.939 175.800 0.010 0.000 0.855 205 F CA 0.897 58.907 58.000 0.018 0.000 1.091 205 F CB -2.679 36.317 39.000 -0.006 0.000 1.177 205 F HN 0.800 nan 8.300 nan 0.000 0.542 206 S N -2.311 113.462 115.700 0.121 0.000 3.561 206 S HA 0.004 4.474 4.470 -0.000 0.000 0.318 206 S C 1.573 176.203 174.600 0.050 0.000 1.181 206 S CA 1.088 59.336 58.200 0.081 0.000 0.916 206 S CB -1.634 61.608 63.200 0.070 0.000 0.966 206 S HN 2.374 nan 8.310 nan 0.000 0.550 207 G N 0.505 109.342 108.800 0.062 0.000 2.153 207 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 207 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 207 G C -0.229 174.575 174.900 -0.161 0.000 0.994 207 G CA 0.831 45.836 45.100 -0.159 0.000 0.698 207 G HN 1.191 nan 8.290 nan 0.000 0.521 208 E N -0.044 120.159 120.200 0.004 0.000 2.354 208 E HA 0.641 4.991 4.350 -0.000 0.000 0.269 208 E C 0.418 177.012 176.600 -0.011 0.000 1.036 208 E CA -0.304 56.087 56.400 -0.014 0.000 0.876 208 E CB 1.264 30.968 29.700 0.006 0.000 1.009 208 E HN 0.932 nan 8.360 nan 0.000 0.416 209 A N 4.259 127.054 122.820 -0.042 0.000 2.309 209 A HA 0.218 4.538 4.320 -0.000 0.000 0.290 209 A C -0.197 177.344 177.584 -0.071 0.000 1.206 209 A CA -0.859 51.160 52.037 -0.030 0.000 0.850 209 A CB 0.353 19.337 19.000 -0.026 0.000 1.118 209 A HN 0.504 nan 8.150 nan 0.000 0.523 210 K N 1.955 122.280 120.400 -0.126 0.000 2.138 210 K HA 0.137 4.457 4.320 -0.000 0.000 0.251 210 K C 0.427 176.980 176.600 -0.077 0.000 1.015 210 K CA -0.408 55.733 56.287 -0.243 0.000 0.917 210 K CB 0.448 32.563 32.500 -0.642 0.000 1.021 210 K HN 0.901 nan 8.250 nan 0.000 0.485 211 N N 0.042 118.723 118.700 -0.032 0.000 2.327 211 N HA -0.006 4.734 4.740 -0.000 0.000 0.257 211 N C 0.774 176.325 175.510 0.069 0.000 1.281 211 N CA -0.164 52.902 53.050 0.027 0.000 0.942 211 N CB 0.454 38.958 38.487 0.029 0.000 1.199 211 N HN 0.522 nan 8.380 nan 0.000 0.532 212 K N -0.365 120.073 120.400 0.063 0.000 2.032 212 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 212 K C 1.682 178.329 176.600 0.077 0.000 1.048 212 K CA 1.303 57.633 56.287 0.072 0.000 0.927 212 K CB -0.121 32.420 32.500 0.069 0.000 0.712 212 K HN 0.500 nan 8.250 nan 0.000 0.441 213 K N 0.315 120.756 120.400 0.070 0.000 2.044 213 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 213 K C 2.135 178.761 176.600 0.042 0.000 1.049 213 K CA 1.801 58.119 56.287 0.051 0.000 0.927 213 K CB -0.598 31.928 32.500 0.043 0.000 0.713 213 K HN 0.287 nan 8.250 nan 0.000 0.443 214 Y N 0.973 121.244 120.300 -0.048 0.000 2.181 214 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 214 Y C 2.199 178.026 175.900 -0.122 0.000 1.146 214 Y CA 1.987 60.035 58.100 -0.087 0.000 1.164 214 Y CB -0.552 37.847 38.460 -0.103 0.000 0.982 214 Y HN 0.203 nan 8.280 nan 0.000 0.515 215 A N 0.132 123.033 122.820 0.135 0.000 1.902 215 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 215 A C 2.298 179.847 177.584 -0.058 0.000 1.181 215 A CA 1.848 53.898 52.037 0.023 0.000 0.623 215 A CB -1.170 17.850 19.000 0.034 0.000 0.818 215 A HN 0.543 nan 8.150 nan 0.000 0.443 216 L N -0.548 120.676 121.223 0.002 0.000 2.079 216 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 216 L C 2.091 178.948 176.870 -0.021 0.000 1.081 216 L CA 1.497 56.364 54.840 0.045 0.000 0.752 216 L CB -0.715 41.401 42.059 0.094 0.000 0.896 216 L HN 0.303 nan 8.230 nan 0.000 0.433 217 D N 0.048 120.380 120.400 -0.112 0.000 2.117 217 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 217 D C 2.234 178.409 176.300 -0.208 0.000 0.987 217 D CA 1.076 54.974 54.000 -0.169 0.000 0.829 217 D CB 0.034 40.663 40.800 -0.284 0.000 0.961 217 D HN 0.158 nan 8.370 nan 0.000 0.460 218 I N 0.782 121.159 120.570 -0.323 0.000 2.252 218 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 218 I C 2.473 178.452 176.117 -0.229 0.000 1.102 218 I CA 0.650 61.706 61.300 -0.406 0.000 1.385 218 I CB -0.860 36.657 38.000 -0.805 0.000 1.064 218 I HN 0.038 nan 8.210 nan 0.000 0.414 219 I N 0.835 121.306 120.570 -0.165 0.000 2.226 219 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 219 I C 2.482 178.612 176.117 0.021 0.000 1.100 219 I CA 1.358 62.601 61.300 -0.096 0.000 1.374 219 I CB -0.348 37.529 38.000 -0.205 0.000 1.057 219 I HN 0.180 nan 8.210 nan 0.000 0.413 220 K N 0.891 121.323 120.400 0.053 0.000 2.063 220 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 220 K C 1.997 178.685 176.600 0.147 0.000 1.048 220 K CA 1.977 58.352 56.287 0.147 0.000 0.928 220 K CB -0.265 32.304 32.500 0.115 0.000 0.713 220 K HN 0.527 nan 8.250 nan 0.000 0.442 221 E N 0.632 120.867 120.200 0.058 0.000 2.150 221 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 221 E C 1.727 178.406 176.600 0.131 0.000 0.985 221 E CA 1.674 58.113 56.400 0.065 0.000 0.814 221 E CB -0.392 29.308 29.700 0.001 0.000 0.752 221 E HN 0.326 nan 8.360 nan 0.000 0.466 222 T N -1.541 113.103 114.554 0.151 0.000 2.985 222 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 222 T C 1.824 176.740 174.700 0.360 0.000 1.076 222 T CA 1.252 63.497 62.100 0.243 0.000 1.135 222 T CB -0.389 68.603 68.868 0.206 0.000 0.890 222 T HN 0.287 nan 8.240 nan 0.000 0.480 223 H N 1.801 120.993 119.070 0.204 0.000 2.395 223 H HA 0.051 4.607 4.556 -0.000 0.000 0.299 223 H C 1.576 177.110 175.328 0.344 0.000 1.070 223 H CA 1.523 57.727 56.048 0.260 0.000 1.356 223 H CB -0.511 29.355 29.762 0.173 0.000 1.401 223 H HN 0.281 nan 8.280 nan 0.000 0.524 224 D N -0.817 119.707 120.400 0.206 0.000 2.183 224 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 224 D C 2.181 178.571 176.300 0.148 0.000 0.969 224 D CA 1.055 55.118 54.000 0.105 0.000 0.842 224 D CB -0.094 40.762 40.800 0.092 0.000 0.957 224 D HN 0.308 nan 8.370 nan 0.000 0.484 225 S N -0.046 115.806 115.700 0.253 0.000 2.368 225 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 225 S C 1.656 176.522 174.600 0.443 0.000 1.029 225 S CA 0.655 59.067 58.200 0.353 0.000 0.988 225 S CB -0.331 63.119 63.200 0.417 0.000 0.838 225 S HN 0.479 nan 8.310 nan 0.000 0.462 226 W N 2.688 124.159 121.300 0.286 0.000 2.363 226 W HA -0.059 4.601 4.660 -0.000 0.000 0.296 226 W C 1.848 178.362 176.519 -0.008 0.000 1.212 226 W CA 1.131 58.576 57.345 0.167 0.000 1.260 226 W CB -0.194 29.409 29.460 0.239 0.000 1.131 226 W HN 0.120 nan 8.180 nan 0.000 0.530 227 K N -0.062 120.298 120.400 -0.066 0.000 2.103 227 K HA -0.291 4.029 4.320 -0.000 0.000 0.207 227 K C 2.191 178.576 176.600 -0.357 0.000 1.048 227 K CA 1.900 57.977 56.287 -0.349 0.000 0.930 227 K CB -0.447 31.969 32.500 -0.141 0.000 0.716 227 K HN 0.355 nan 8.250 nan 0.000 0.444 228 Q N 0.900 120.593 119.800 -0.179 0.000 2.046 228 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 228 Q C 2.236 178.101 176.000 -0.223 0.000 0.975 228 Q CA 1.121 56.847 55.803 -0.129 0.000 0.836 228 Q CB -0.028 28.717 28.738 0.010 0.000 0.896 228 Q HN 0.240 nan 8.270 nan 0.000 0.428 229 L N 0.562 121.609 121.223 -0.293 0.000 1.970 229 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 229 L C 2.242 178.754 176.870 -0.596 0.000 1.071 229 L CA 1.595 56.147 54.840 -0.480 0.000 0.751 229 L CB -0.644 40.958 42.059 -0.761 0.000 0.889 229 L HN 0.340 nan 8.230 nan 0.000 0.432 230 I N 0.064 120.109 120.570 -0.875 0.000 2.454 230 I HA -0.160 4.009 4.170 -0.000 0.000 0.254 230 I C 2.289 178.080 176.117 -0.543 0.000 1.156 230 I CA 1.365 62.145 61.300 -0.868 0.000 1.433 230 I CB -0.667 36.532 38.000 -1.334 0.000 1.082 230 I HN 0.362 nan 8.210 nan 0.000 0.432 231 A N -0.201 122.349 122.820 -0.451 0.000 2.119 231 A HA 0.306 4.626 4.320 -0.000 0.000 0.217 231 A C 1.956 179.408 177.584 -0.220 0.000 1.153 231 A CA 0.833 52.698 52.037 -0.288 0.000 0.692 231 A CB -0.923 17.937 19.000 -0.233 0.000 0.799 231 A HN 0.811 nan 8.150 nan 0.000 0.458 232 G N -1.027 107.629 108.800 -0.239 0.000 2.132 232 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 232 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 232 G C 0.506 175.332 174.900 -0.124 0.000 0.989 232 G CA 0.554 45.550 45.100 -0.175 0.000 0.676 232 G HN 0.519 nan 8.290 nan 0.000 0.522 233 K N 0.206 120.532 120.400 -0.124 0.000 2.397 233 K HA 0.328 4.648 4.320 -0.000 0.000 0.202 233 K C 1.151 177.733 176.600 -0.030 0.000 1.022 233 K CA 0.428 56.672 56.287 -0.072 0.000 1.141 233 K CB 0.730 33.188 32.500 -0.070 0.000 0.857 233 K HN 0.268 nan 8.250 nan 0.000 0.514 234 S N 0.577 116.261 115.700 -0.026 0.000 2.584 234 S HA 0.043 4.513 4.470 -0.000 0.000 0.273 234 S C 1.328 175.963 174.600 0.058 0.000 1.311 234 S CA -0.543 57.694 58.200 0.062 0.000 1.034 234 S CB 1.063 64.327 63.200 0.107 0.000 0.939 234 S HN 0.355 nan 8.310 nan 0.000 0.513 235 S N 2.168 117.919 115.700 0.084 0.000 2.474 235 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 235 S C 0.165 174.809 174.600 0.073 0.000 0.997 235 S CA 0.582 58.820 58.200 0.062 0.000 0.949 235 S CB -0.183 63.052 63.200 0.059 0.000 0.766 235 S HN 0.758 nan 8.310 nan 0.000 0.517 236 D N 0.382 120.854 120.400 0.120 0.000 2.419 236 D HA 0.187 4.827 4.640 -0.000 0.000 0.219 236 D C 0.094 176.512 176.300 0.198 0.000 1.349 236 D CA -0.014 54.062 54.000 0.128 0.000 0.964 236 D CB 1.428 42.303 40.800 0.124 0.000 1.463 236 D HN 0.119 nan 8.370 nan 0.000 0.573 237 S N 2.400 118.159 115.700 0.099 0.000 2.650 237 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 237 S C 0.757 175.430 174.600 0.122 0.000 0.960 237 S CA -0.180 58.045 58.200 0.042 0.000 0.925 237 S CB -0.069 63.067 63.200 -0.108 0.000 0.775 237 S HN 0.445 nan 8.310 nan 0.000 0.525 238 K N 0.633 121.130 120.400 0.162 0.000 3.016 238 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 238 K C 0.977 177.647 176.600 0.117 0.000 1.043 238 K CA 0.776 57.160 56.287 0.160 0.000 0.761 238 K CB -2.625 30.023 32.500 0.246 0.000 1.230 238 K HN 1.238 nan 8.250 nan 0.000 0.485 239 G N -0.050 108.794 108.800 0.073 0.000 2.153 239 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 239 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 239 G C 0.363 175.299 174.900 0.060 0.000 0.994 239 G CA 0.391 45.524 45.100 0.055 0.000 0.698 239 G HN 0.451 nan 8.290 nan 0.000 0.521 240 I N 0.880 121.486 120.570 0.061 0.000 2.648 240 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 240 I C 0.520 176.657 176.117 0.033 0.000 1.153 240 I CA -0.235 61.112 61.300 0.079 0.000 1.426 240 I CB 0.592 38.626 38.000 0.056 0.000 1.381 240 I HN 0.027 nan 8.210 nan 0.000 0.571 241 D N 6.876 127.326 120.400 0.083 0.000 2.336 241 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 241 D C 0.380 176.729 176.300 0.081 0.000 1.213 241 D CA -0.005 54.034 54.000 0.064 0.000 0.870 241 D CB 0.907 41.763 40.800 0.092 0.000 1.076 241 D HN 0.365 nan 8.370 nan 0.000 0.483 242 L N 2.969 124.143 121.223 -0.081 0.000 2.653 242 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 242 L C 0.898 177.616 176.870 -0.253 0.000 1.169 242 L CA -0.095 54.545 54.840 -0.334 0.000 0.951 242 L CB -0.131 41.680 42.059 -0.414 0.000 1.181 242 L HN 0.209 nan 8.230 nan 0.000 0.460 243 T N 1.847 116.374 114.554 -0.044 0.000 2.928 243 T HA 0.205 4.554 4.350 -0.000 0.000 0.305 243 T C 0.100 174.843 174.700 0.072 0.000 1.035 243 T CA 0.014 62.111 62.100 -0.004 0.000 1.145 243 T CB 0.304 69.187 68.868 0.024 0.000 0.963 243 T HN 0.500 nan 8.240 nan 0.000 0.545 244 N N -0.439 118.290 118.700 0.048 0.000 2.494 244 N HA 0.481 5.221 4.740 -0.000 0.000 0.270 244 N C -0.183 175.368 175.510 0.070 0.000 1.285 244 N CA -1.059 52.070 53.050 0.131 0.000 0.812 244 N CB 1.449 40.043 38.487 0.178 0.000 1.557 244 N HN 0.300 nan 8.380 nan 0.000 0.487 245 V N -3.490 116.494 119.914 0.116 0.000 3.346 245 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 245 V C 0.581 176.857 176.094 0.303 0.000 1.457 245 V CA 0.798 63.123 62.300 0.042 0.000 1.069 245 V CB -0.310 31.514 31.823 0.001 0.000 0.944 245 V HN 0.979 nan 8.190 nan 0.000 0.449 246 T N -1.864 112.911 114.554 0.367 0.000 3.058 246 T HA 0.452 4.802 4.350 -0.000 0.000 0.278 246 T C 0.226 175.042 174.700 0.193 0.000 0.974 246 T CA 0.059 62.337 62.100 0.296 0.000 0.893 246 T CB -0.105 68.886 68.868 0.205 0.000 1.138 246 T HN 0.366 nan 8.240 nan 0.000 0.529 247 L N 1.594 122.939 121.223 0.204 0.000 2.502 247 L HA 0.441 4.780 4.340 -0.000 0.000 0.247 247 L C -2.225 174.458 176.870 -0.312 0.000 1.180 247 L CA -2.361 52.480 54.840 0.001 0.000 0.956 247 L CB 1.496 43.614 42.059 0.098 0.000 1.282 247 L HN -0.133 nan 8.230 nan 0.000 0.470 248 P HA -0.229 nan 4.420 nan 0.000 0.217 248 P C 0.943 177.963 177.300 -0.466 0.000 1.151 248 P CA 1.446 63.875 63.100 -1.120 0.000 0.849 248 P CB 0.096 31.385 31.700 -0.685 0.000 0.787 249 D N -1.256 118.982 120.400 -0.269 0.000 2.371 249 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 249 D C 0.416 176.642 176.300 -0.123 0.000 0.986 249 D CA 0.655 54.562 54.000 -0.156 0.000 0.899 249 D CB -0.718 40.012 40.800 -0.117 0.000 0.902 249 D HN 0.251 nan 8.370 nan 0.000 0.530 250 T N -1.542 112.944 114.554 -0.114 0.000 2.875 250 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 250 T C -1.593 173.083 174.700 -0.041 0.000 0.995 250 T CA -1.679 60.364 62.100 -0.096 0.000 1.060 250 T CB 2.410 71.208 68.868 -0.118 0.000 0.967 250 T HN -0.278 nan 8.240 nan 0.000 0.476 251 P HA -0.051 nan 4.420 nan 0.000 0.222 251 P C 1.139 178.426 177.300 -0.021 0.000 1.147 251 P CA 0.977 64.053 63.100 -0.040 0.000 0.790 251 P CB -0.259 31.402 31.700 -0.065 0.000 0.780 252 T N -5.512 109.017 114.554 -0.042 0.000 3.163 252 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 252 T C 0.399 175.104 174.700 0.009 0.000 1.056 252 T CA -0.680 61.393 62.100 -0.044 0.000 0.947 252 T CB -1.114 67.687 68.868 -0.113 0.000 1.016 252 T HN -0.046 nan 8.240 nan 0.000 0.554 253 Y N 2.393 122.651 120.300 -0.070 0.000 2.511 253 Y HA 0.422 4.972 4.550 -0.000 0.000 0.332 253 Y C 0.143 176.029 175.900 -0.023 0.000 1.177 253 Y CA -0.387 57.690 58.100 -0.038 0.000 1.422 253 Y CB 0.545 38.986 38.460 -0.032 0.000 1.271 253 Y HN 0.187 nan 8.280 nan 0.000 0.550 254 S N 6.380 121.671 115.700 -0.681 0.000 2.382 254 S HA 0.152 4.622 4.470 -0.000 0.000 0.228 254 S C 0.340 174.611 174.600 -0.548 0.000 0.996 254 S CA -0.798 57.080 58.200 -0.536 0.000 1.094 254 S CB 0.459 63.527 63.200 -0.221 0.000 1.209 254 S HN 0.947 nan 8.310 nan 0.000 0.420 255 K N 3.013 123.022 120.400 -0.651 0.000 2.209 255 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 255 K C 1.773 178.272 176.600 -0.168 0.000 1.048 255 K CA 1.508 57.592 56.287 -0.338 0.000 0.940 255 K CB -0.210 32.177 32.500 -0.189 0.000 0.729 255 K HN 0.679 nan 8.250 nan 0.000 0.451 256 A N 0.532 123.263 122.820 -0.148 0.000 2.168 256 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 256 A C 2.117 179.654 177.584 -0.080 0.000 1.152 256 A CA 1.247 53.230 52.037 -0.090 0.000 0.716 256 A CB -0.451 18.505 19.000 -0.072 0.000 0.794 256 A HN 0.428 nan 8.150 nan 0.000 0.465 257 A N -0.203 122.561 122.820 -0.093 0.000 1.978 257 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 257 A C 2.393 179.943 177.584 -0.056 0.000 1.170 257 A CA 1.997 53.996 52.037 -0.062 0.000 0.636 257 A CB -0.723 18.246 19.000 -0.051 0.000 0.810 257 A HN 0.448 nan 8.150 nan 0.000 0.448 258 S N 0.289 115.956 115.700 -0.056 0.000 2.368 258 S HA -0.138 4.331 4.470 -0.000 0.000 0.225 258 S C 1.443 175.998 174.600 -0.075 0.000 1.030 258 S CA 1.327 59.494 58.200 -0.055 0.000 0.999 258 S CB -0.381 62.800 63.200 -0.031 0.000 0.844 258 S HN 0.654 nan 8.310 nan 0.000 0.459 259 D N 1.566 121.928 120.400 -0.062 0.000 2.312 259 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 259 D C 1.880 178.140 176.300 -0.065 0.000 0.964 259 D CA 0.824 54.788 54.000 -0.059 0.000 0.877 259 D CB -0.099 40.674 40.800 -0.045 0.000 0.924 259 D HN 0.433 nan 8.370 nan 0.000 0.515 260 A N 0.910 123.688 122.820 -0.070 0.000 2.067 260 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 260 A C 1.120 178.648 177.584 -0.094 0.000 1.156 260 A CA 0.078 52.076 52.037 -0.065 0.000 0.683 260 A CB -0.036 18.936 19.000 -0.048 0.000 0.808 260 A HN 0.032 nan 8.150 nan 0.000 0.455 261 I N 2.256 122.732 120.570 -0.155 0.000 2.668 261 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 261 I C -1.837 174.159 176.117 -0.201 0.000 1.168 261 I CA -2.571 58.565 61.300 -0.274 0.000 1.424 261 I CB -0.514 37.176 38.000 -0.517 0.000 1.377 261 I HN 0.172 nan 8.210 nan 0.000 0.560 262 P HA 0.232 nan 4.420 nan 0.000 0.272 262 P C -2.576 174.670 177.300 -0.089 0.000 1.240 262 P CA -1.064 61.984 63.100 -0.087 0.000 0.791 262 P CB -0.361 31.315 31.700 -0.040 0.000 0.978 263 P HA 0.098 nan 4.420 nan 0.000 0.272 263 P C -0.375 176.919 177.300 -0.010 0.000 1.240 263 P CA -0.185 62.896 63.100 -0.033 0.000 0.791 263 P CB 0.311 32.001 31.700 -0.017 0.000 0.978 264 A N 1.923 124.745 122.820 0.003 0.000 2.531 264 A HA 0.300 4.620 4.320 -0.000 0.000 0.236 264 A C 0.763 178.367 177.584 0.033 0.000 1.062 264 A CA 0.428 52.482 52.037 0.029 0.000 0.760 264 A CB -0.701 18.319 19.000 0.033 0.000 0.995 264 A HN 0.559 nan 8.150 nan 0.000 0.501 265 S N 2.198 117.928 115.700 0.049 0.000 2.472 265 S HA 0.355 4.825 4.470 -0.000 0.000 0.191 265 S C -0.468 174.171 174.600 0.064 0.000 1.244 265 S CA -0.564 57.665 58.200 0.049 0.000 1.227 265 S CB -0.215 63.014 63.200 0.048 0.000 1.381 265 S HN 1.030 nan 8.310 nan 0.000 0.394 266 L N 2.276 123.538 121.223 0.064 0.000 2.499 266 L HA 0.464 4.803 4.340 -0.000 0.000 0.273 266 L C -0.255 176.654 176.870 0.066 0.000 1.195 266 L CA 1.089 55.975 54.840 0.076 0.000 0.882 266 L CB 0.005 42.102 42.059 0.064 0.000 1.133 266 L HN 0.492 nan 8.230 nan 0.000 0.483 267 K N 3.881 124.327 120.400 0.077 0.000 2.444 267 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 267 K C -0.840 175.790 176.600 0.051 0.000 0.993 267 K CA -0.838 55.484 56.287 0.058 0.000 0.847 267 K CB 1.600 34.136 32.500 0.061 0.000 1.340 267 K HN 0.751 nan 8.250 nan 0.000 0.446 268 A N 1.299 124.140 122.820 0.036 0.000 2.445 268 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 268 A C -0.589 177.007 177.584 0.019 0.000 1.075 268 A CA -0.209 51.844 52.037 0.026 0.000 0.777 268 A CB -0.098 18.914 19.000 0.020 0.000 1.013 268 A HN 0.662 nan 8.150 nan 0.000 0.493 269 D N 0.823 121.227 120.400 0.006 0.000 2.525 269 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 269 D C 0.584 176.884 176.300 -0.001 0.000 1.137 269 D CA 1.362 55.354 54.000 -0.014 0.000 0.868 269 D CB 0.525 41.315 40.800 -0.016 0.000 1.180 269 D HN 0.729 nan 8.370 nan 0.000 0.465 270 A N 3.321 126.140 122.820 -0.003 0.000 2.302 270 A HA 0.553 4.873 4.320 -0.000 0.000 0.285 270 A C -2.204 175.393 177.584 0.020 0.000 1.105 270 A CA -1.208 50.837 52.037 0.015 0.000 0.816 270 A CB 0.181 19.196 19.000 0.025 0.000 1.067 270 A HN 0.346 nan 8.150 nan 0.000 0.489 271 P HA 0.346 nan 4.420 nan 0.000 0.272 271 P C -0.860 176.449 177.300 0.015 0.000 1.230 271 P CA 0.127 63.233 63.100 0.011 0.000 0.788 271 P CB 0.428 32.131 31.700 0.005 0.000 0.949 272 I N 0.991 121.548 120.570 -0.021 0.000 2.441 272 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 272 I C 0.454 176.490 176.117 -0.135 0.000 0.994 272 I CA -0.909 60.333 61.300 -0.097 0.000 1.144 272 I CB 1.364 39.254 38.000 -0.182 0.000 1.314 272 I HN 0.279 nan 8.210 nan 0.000 0.445 273 D N 5.384 125.684 120.400 -0.166 0.000 2.488 273 D HA -0.046 4.593 4.640 -0.000 0.000 0.238 273 D C 0.974 177.194 176.300 -0.134 0.000 1.138 273 D CA 0.295 54.224 54.000 -0.118 0.000 0.873 273 D CB 0.992 41.736 40.800 -0.094 0.000 1.183 273 D HN 0.277 nan 8.370 nan 0.000 0.458 274 K N 1.831 122.182 120.400 -0.081 0.000 2.280 274 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 274 K C 1.871 178.433 176.600 -0.064 0.000 1.047 274 K CA 0.895 57.141 56.287 -0.069 0.000 0.942 274 K CB -0.595 31.877 32.500 -0.047 0.000 0.739 274 K HN 0.558 nan 8.250 nan 0.000 0.457 275 S N 0.995 116.662 115.700 -0.055 0.000 2.442 275 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 275 S C 1.833 176.424 174.600 -0.015 0.000 1.007 275 S CA 0.631 58.817 58.200 -0.023 0.000 0.965 275 S CB -0.280 62.921 63.200 0.002 0.000 0.773 275 S HN 0.068 nan 8.310 nan 0.000 0.504 276 I N 2.855 123.371 120.570 -0.089 0.000 2.676 276 I HA -0.065 4.104 4.170 -0.000 0.000 0.259 276 I C 1.584 177.695 176.117 -0.010 0.000 1.194 276 I CA 0.718 61.966 61.300 -0.086 0.000 1.473 276 I CB -1.494 36.312 38.000 -0.323 0.000 1.096 276 I HN 0.198 nan 8.210 nan 0.000 0.443 277 D N 1.222 121.596 120.400 -0.043 0.000 2.149 277 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 277 D C 1.342 177.613 176.300 -0.049 0.000 0.990 277 D CA 0.738 54.701 54.000 -0.061 0.000 0.839 277 D CB -0.231 40.522 40.800 -0.078 0.000 0.948 277 D HN 0.282 nan 8.370 nan 0.000 0.460 278 K N 0.352 120.743 120.400 -0.015 0.000 2.543 278 K HA -0.126 4.193 4.320 -0.000 0.000 0.279 278 K C -0.573 176.055 176.600 0.046 0.000 1.001 278 K CA 0.042 56.298 56.287 -0.051 0.000 1.088 278 K CB 0.324 32.703 32.500 -0.202 0.000 0.863 278 K HN -0.016 nan 8.250 nan 0.000 0.488 279 W N 6.131 127.352 121.300 -0.131 0.000 2.349 279 W HA 0.300 4.959 4.660 -0.000 0.000 0.309 279 W C -1.212 175.226 176.519 -0.135 0.000 1.083 279 W CA -1.208 56.110 57.345 -0.045 0.000 1.224 279 W CB 0.215 29.686 29.460 0.018 0.000 1.256 279 W HN 0.404 nan 8.180 nan 0.000 0.461 280 F N 5.299 125.392 119.950 0.238 0.000 2.408 280 F HA 0.344 4.871 4.527 -0.000 0.000 0.344 280 F C -0.247 175.480 175.800 -0.122 0.000 1.112 280 F CA -0.551 57.517 58.000 0.114 0.000 1.096 280 F CB 0.666 39.712 39.000 0.076 0.000 1.129 280 F HN -0.031 nan 8.300 nan 0.000 0.486 281 F N 5.337 125.330 119.950 0.071 0.000 2.291 281 F HA 0.481 5.008 4.527 -0.000 0.000 0.368 281 F C 0.273 176.090 175.800 0.030 0.000 1.085 281 F CA -0.860 57.118 58.000 -0.036 0.000 1.165 281 F CB 0.201 39.079 39.000 -0.204 0.000 1.429 281 F HN 0.213 nan 8.300 nan 0.000 0.503 282 I N 0.000 120.645 120.570 0.125 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.353 61.300 0.089 0.000 1.566 282 I CB 0.000 38.034 38.000 0.056 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494