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 2ik2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHXXX XXXGENDPID 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 0.000 174.574 174.700 -0.211 0.000 1.109 1 T CA 0.000 61.987 62.100 -0.189 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 2 Y N 2.418 122.747 120.300 0.047 0.000 2.326 2 Y HA 0.582 5.123 4.550 -0.016 0.000 0.337 2 Y C 1.456 177.405 175.900 0.082 0.000 1.023 2 Y CA -0.489 57.645 58.100 0.057 0.000 1.143 2 Y CB 1.459 39.949 38.460 0.049 0.000 1.183 2 Y HN 0.799 nan 8.280 nan 0.000 0.485 3 T N -1.800 112.906 114.554 0.254 0.000 2.724 3 T HA 0.742 5.082 4.350 -0.016 0.000 0.274 3 T C -0.224 174.592 174.700 0.194 0.000 0.984 3 T CA -0.934 61.284 62.100 0.198 0.000 1.024 3 T CB 1.620 70.561 68.868 0.122 0.000 1.320 3 T HN 0.503 nan 8.240 nan 0.000 0.555 4 T N -1.365 113.288 114.554 0.166 0.000 2.907 4 T HA 0.701 5.041 4.350 -0.016 0.000 0.292 4 T C -0.772 173.995 174.700 0.111 0.000 1.043 4 T CA -1.043 61.145 62.100 0.147 0.000 1.003 4 T CB 1.918 70.891 68.868 0.176 0.000 1.084 4 T HN 0.915 nan 8.240 nan 0.000 0.483 5 R N 1.510 122.081 120.500 0.119 0.000 2.451 5 R HA 0.379 4.710 4.340 -0.016 0.000 0.307 5 R C -0.841 175.525 176.300 0.110 0.000 0.965 5 R CA -0.538 55.625 56.100 0.104 0.000 0.865 5 R CB 1.404 31.762 30.300 0.096 0.000 1.174 5 R HN 0.837 nan 8.270 nan 0.000 0.455 6 Q N 5.602 125.447 119.800 0.075 0.000 2.278 6 Q HA 0.283 4.613 4.340 -0.016 0.000 0.257 6 Q C -0.722 175.316 176.000 0.063 0.000 0.928 6 Q CA -0.780 55.050 55.803 0.045 0.000 0.932 6 Q CB 0.998 29.790 28.738 0.089 0.000 1.221 6 Q HN 0.494 nan 8.270 nan 0.000 0.434 7 I N 3.688 124.285 120.570 0.046 0.000 2.353 7 I HA 0.518 4.678 4.170 -0.016 0.000 0.293 7 I C 0.987 177.155 176.117 0.086 0.000 0.992 7 I CA 0.494 61.838 61.300 0.072 0.000 1.268 7 I CB 0.194 38.260 38.000 0.109 0.000 1.387 7 I HN 0.908 nan 8.210 nan 0.000 0.478 8 G N 4.663 113.527 108.800 0.107 0.000 2.750 8 G HA2 0.101 4.051 3.960 -0.016 0.000 0.228 8 G HA3 0.101 4.051 3.960 -0.016 0.000 0.228 8 G C -0.369 174.643 174.900 0.187 0.000 1.367 8 G CA -0.290 44.892 45.100 0.136 0.000 0.871 8 G HN 1.077 nan 8.290 nan 0.000 0.560 9 A N -0.112 122.807 122.820 0.166 0.000 2.309 9 A HA 0.706 5.016 4.320 -0.016 0.000 0.298 9 A C 0.665 178.312 177.584 0.105 0.000 1.165 9 A CA 0.530 52.645 52.037 0.129 0.000 0.821 9 A CB 0.805 19.849 19.000 0.073 0.000 1.102 9 A HN 1.046 nan 8.150 nan 0.000 0.500 10 K N 1.904 122.284 120.400 -0.033 0.000 2.469 10 K HA -0.022 4.289 4.320 -0.016 0.000 0.274 10 K C -0.128 176.309 176.600 -0.271 0.000 0.983 10 K CA 0.603 56.596 56.287 -0.490 0.000 0.974 10 K CB 0.021 32.295 32.500 -0.377 0.000 0.913 10 K HN 0.808 nan 8.250 nan 0.000 0.493 11 N N 0.792 119.284 118.700 -0.346 0.000 2.776 11 N HA -0.166 4.564 4.740 -0.016 0.000 0.249 11 N C -0.825 174.692 175.510 0.012 0.000 1.111 11 N CA 1.486 54.491 53.050 -0.074 0.000 0.711 11 N CB -1.860 36.669 38.487 0.070 0.000 1.065 11 N HN 0.837 nan 8.380 nan 0.000 0.556 12 T N -3.749 110.806 114.554 0.002 0.000 2.901 12 T HA 0.652 4.992 4.350 -0.016 0.000 0.293 12 T C 1.346 176.093 174.700 0.079 0.000 1.084 12 T CA -0.968 61.168 62.100 0.060 0.000 1.008 12 T CB 1.549 70.462 68.868 0.076 0.000 1.170 12 T HN -0.038 nan 8.240 nan 0.000 0.509 13 L N 0.154 121.418 121.223 0.068 0.000 2.191 13 L HA -0.007 4.323 4.340 -0.016 0.000 0.212 13 L C 2.252 179.169 176.870 0.079 0.000 1.103 13 L CA 1.334 56.211 54.840 0.062 0.000 0.769 13 L CB -0.451 41.637 42.059 0.048 0.000 0.908 13 L HN 0.727 nan 8.230 nan 0.000 0.438 14 E N -1.470 118.787 120.200 0.096 0.000 2.442 14 E HA -0.078 4.262 4.350 -0.016 0.000 0.195 14 E C 0.063 176.739 176.600 0.127 0.000 1.030 14 E CA -0.125 56.332 56.400 0.095 0.000 0.869 14 E CB -0.034 29.718 29.700 0.086 0.000 0.857 14 E HN 0.273 nan 8.360 nan 0.000 0.505 15 Y N 2.458 122.767 120.300 0.015 0.000 2.717 15 Y HA 0.003 4.544 4.550 -0.015 0.000 0.330 15 Y C -0.269 175.625 175.900 -0.010 0.000 1.217 15 Y CA 0.211 58.317 58.100 0.011 0.000 1.506 15 Y CB 0.255 38.717 38.460 0.003 0.000 1.268 15 Y HN -0.257 nan 8.280 nan 0.000 0.561 16 K N 4.952 125.080 120.400 -0.454 0.000 2.498 16 K HA 0.609 4.919 4.320 -0.016 0.000 0.254 16 K C -1.835 174.403 176.600 -0.604 0.000 0.933 16 K CA -1.075 54.906 56.287 -0.509 0.000 0.806 16 K CB 2.526 34.875 32.500 -0.252 0.000 1.301 16 K HN 0.356 nan 8.250 nan 0.000 0.432 17 V N 3.203 122.762 119.914 -0.591 0.000 2.444 17 V HA 0.369 4.479 4.120 -0.016 0.000 0.294 17 V C -1.313 174.598 176.094 -0.304 0.000 1.022 17 V CA -0.840 61.256 62.300 -0.340 0.000 0.850 17 V CB 0.756 32.421 31.823 -0.264 0.000 0.992 17 V HN 0.594 nan 8.190 nan 0.000 0.426 18 Y N 4.054 124.307 120.300 -0.079 0.000 2.361 18 Y HA 0.589 5.127 4.550 -0.020 0.000 0.332 18 Y C 0.476 176.371 175.900 -0.008 0.000 1.101 18 Y CA -0.777 57.300 58.100 -0.038 0.000 1.137 18 Y CB 1.411 39.858 38.460 -0.021 0.000 1.207 18 Y HN 0.442 nan 8.280 nan 0.000 0.463 19 I N 2.913 123.566 120.570 0.138 0.000 2.395 19 I HA 0.175 4.335 4.170 -0.016 0.000 0.289 19 I C -0.230 175.988 176.117 0.169 0.000 1.023 19 I CA -0.200 61.169 61.300 0.114 0.000 1.350 19 I CB 0.780 38.789 38.000 0.014 0.000 1.409 19 I HN 0.577 nan 8.210 nan 0.000 0.507 20 E N 5.824 126.136 120.200 0.187 0.000 2.191 20 E HA 0.340 4.680 4.350 -0.016 0.000 0.274 20 E C -0.736 176.015 176.600 0.253 0.000 0.948 20 E CA -0.931 55.573 56.400 0.174 0.000 0.802 20 E CB 2.265 32.037 29.700 0.119 0.000 1.137 20 E HN 0.347 nan 8.360 nan 0.000 0.397 21 K N 2.936 123.449 120.400 0.188 0.000 2.339 21 K HA 0.085 4.395 4.320 -0.016 0.000 0.264 21 K C -1.024 175.578 176.600 0.003 0.000 0.986 21 K CA -0.384 55.941 56.287 0.064 0.000 0.866 21 K CB 0.608 33.143 32.500 0.058 0.000 1.103 21 K HN 0.464 nan 8.250 nan 0.000 0.441 22 D N 3.744 124.123 120.400 -0.035 0.000 2.689 22 D HA -0.202 4.428 4.640 -0.016 0.000 0.237 22 D C 0.682 176.984 176.300 0.003 0.000 1.148 22 D CA 1.621 55.607 54.000 -0.023 0.000 0.656 22 D CB -1.196 39.583 40.800 -0.035 0.000 1.050 22 D HN 1.101 nan 8.370 nan 0.000 0.426 23 G N -1.680 107.132 108.800 0.021 0.000 2.205 23 G HA2 -0.363 3.587 3.960 -0.016 0.000 0.261 23 G HA3 -0.363 3.587 3.960 -0.016 0.000 0.261 23 G C 0.289 175.201 174.900 0.019 0.000 0.980 23 G CA 0.696 45.809 45.100 0.021 0.000 0.632 23 G HN 0.559 nan 8.290 nan 0.000 0.533 24 K N 0.731 121.146 120.400 0.025 0.000 2.244 24 K HA 0.637 4.947 4.320 -0.016 0.000 0.260 24 K C -2.578 174.044 176.600 0.037 0.000 0.951 24 K CA -1.590 54.706 56.287 0.016 0.000 0.826 24 K CB 2.083 34.590 32.500 0.012 0.000 1.108 24 K HN 0.177 nan 8.250 nan 0.000 0.433 25 P HA 0.075 nan 4.420 nan 0.000 0.264 25 P C -0.351 176.990 177.300 0.068 0.000 1.193 25 P CA -0.278 62.842 63.100 0.033 0.000 0.763 25 P CB 0.494 32.140 31.700 -0.089 0.000 0.810 26 V N 0.362 120.350 119.914 0.125 0.000 3.126 26 V HA 0.627 4.737 4.120 -0.016 0.000 0.314 26 V C -0.101 176.082 176.094 0.148 0.000 1.138 26 V CA -1.079 61.301 62.300 0.134 0.000 1.034 26 V CB 1.960 33.882 31.823 0.165 0.000 1.075 26 V HN 0.396 nan 8.190 nan 0.000 0.442 27 S N 1.429 117.218 115.700 0.147 0.000 2.465 27 S HA 0.464 4.925 4.470 -0.016 0.000 0.280 27 S C 1.359 176.004 174.600 0.076 0.000 1.232 27 S CA 0.105 58.384 58.200 0.133 0.000 1.066 27 S CB 0.493 63.800 63.200 0.179 0.000 0.929 27 S HN 1.725 nan 8.310 nan 0.000 0.494 28 A N 5.821 128.660 122.820 0.031 0.000 2.070 28 A HA 0.025 4.335 4.320 -0.016 0.000 0.220 28 A C 1.606 179.177 177.584 -0.022 0.000 1.159 28 A CA 0.985 53.002 52.037 -0.034 0.000 0.656 28 A CB -0.526 18.427 19.000 -0.079 0.000 0.800 28 A HN 0.875 nan 8.150 nan 0.000 0.453 29 F N -0.291 119.512 119.950 -0.245 0.000 2.262 29 F HA 0.102 4.620 4.527 -0.015 0.000 0.292 29 F C 1.955 177.579 175.800 -0.294 0.000 1.081 29 F CA 1.474 59.253 58.000 -0.369 0.000 1.355 29 F CB -0.549 38.076 39.000 -0.626 0.000 1.069 29 F HN 0.445 nan 8.300 nan 0.000 0.506 30 H N -2.235 116.990 119.070 0.259 0.000 2.681 30 H HA 0.143 4.686 4.556 -0.021 0.000 0.268 30 H C 0.999 176.466 175.328 0.230 0.000 0.967 30 H CA 0.581 56.801 56.048 0.288 0.000 1.233 30 H CB 0.510 30.421 29.762 0.249 0.000 1.445 30 H HN 0.065 nan 8.280 nan 0.000 0.494 31 D N 0.455 120.999 120.400 0.239 0.000 2.367 31 D HA 0.046 4.676 4.640 -0.016 0.000 0.207 31 D C 0.092 176.476 176.300 0.139 0.000 1.034 31 D CA 0.358 54.480 54.000 0.203 0.000 0.861 31 D CB 0.907 41.826 40.800 0.199 0.000 0.943 31 D HN 0.217 nan 8.370 nan 0.000 0.515 32 I N 3.813 124.406 120.570 0.038 0.000 2.325 32 I HA 0.191 4.351 4.170 -0.016 0.000 0.291 32 I C -2.206 173.885 176.117 -0.043 0.000 1.019 32 I CA -2.817 58.465 61.300 -0.030 0.000 1.302 32 I CB 0.455 38.331 38.000 -0.207 0.000 1.401 32 I HN -0.321 nan 8.210 nan 0.000 0.485 33 P HA -0.007 nan 4.420 nan 0.000 0.268 33 P C 0.934 178.151 177.300 -0.139 0.000 1.205 33 P CA -0.365 62.722 63.100 -0.022 0.000 0.771 33 P CB 1.113 32.853 31.700 0.066 0.000 0.858 34 L N 3.828 124.873 121.223 -0.297 0.000 2.043 34 L HA -0.106 4.225 4.340 -0.016 0.000 0.212 34 L C 0.347 176.913 176.870 -0.507 0.000 1.075 34 L CA 1.759 56.278 54.840 -0.535 0.000 0.752 34 L CB -1.139 40.330 42.059 -0.983 0.000 0.891 34 L HN 0.254 nan 8.230 nan 0.000 0.432 35 Y N -1.213 118.977 120.300 -0.182 0.000 2.328 35 Y HA 0.516 5.057 4.550 -0.015 0.000 0.337 35 Y C 1.104 176.926 175.900 -0.131 0.000 1.008 35 Y CA -0.262 57.712 58.100 -0.211 0.000 1.129 35 Y CB 1.191 39.509 38.460 -0.238 0.000 1.185 35 Y HN 0.014 nan 8.280 nan 0.000 0.476 36 A N 1.484 124.312 122.820 0.012 0.000 1.935 36 A HA -0.022 4.289 4.320 -0.016 0.000 0.214 36 A C 0.297 177.877 177.584 -0.008 0.000 1.178 36 A CA 1.504 53.551 52.037 0.015 0.000 0.640 36 A CB 0.066 19.069 19.000 0.006 0.000 0.825 36 A HN 0.648 nan 8.150 nan 0.000 0.447 37 D N -1.417 118.954 120.400 -0.049 0.000 2.411 37 D HA 0.153 4.783 4.640 -0.016 0.000 0.239 37 D C 0.428 176.624 176.300 -0.172 0.000 1.307 37 D CA -0.381 53.563 54.000 -0.092 0.000 0.930 37 D CB 0.489 41.237 40.800 -0.086 0.000 1.395 37 D HN 0.135 nan 8.370 nan 0.000 0.536 38 K N 1.489 121.741 120.400 -0.246 0.000 2.152 38 K HA -0.212 4.098 4.320 -0.016 0.000 0.206 38 K C 1.826 178.174 176.600 -0.420 0.000 1.048 38 K CA 2.036 57.976 56.287 -0.577 0.000 0.933 38 K CB 0.293 32.327 32.500 -0.777 0.000 0.721 38 K HN 0.398 nan 8.250 nan 0.000 0.447 39 E N 1.283 121.326 120.200 -0.260 0.000 2.058 39 E HA -0.179 4.161 4.350 -0.016 0.000 0.194 39 E C 1.366 177.868 176.600 -0.163 0.000 0.997 39 E CA 1.709 57.998 56.400 -0.185 0.000 0.801 39 E CB -0.630 28.992 29.700 -0.129 0.000 0.746 39 E HN 0.456 nan 8.360 nan 0.000 0.450 40 N N 0.745 119.350 118.700 -0.158 0.000 2.268 40 N HA -0.007 4.723 4.740 -0.016 0.000 0.204 40 N C -0.363 175.042 175.510 -0.174 0.000 1.124 40 N CA 0.354 53.324 53.050 -0.132 0.000 0.838 40 N CB 0.565 38.993 38.487 -0.099 0.000 0.994 40 N HN 0.316 nan 8.380 nan 0.000 0.489 41 N N 1.014 119.558 118.700 -0.259 0.000 2.727 41 N HA -0.159 4.571 4.740 -0.016 0.000 0.249 41 N C -0.891 174.266 175.510 -0.588 0.000 1.048 41 N CA 0.694 53.496 53.050 -0.413 0.000 0.714 41 N CB -0.960 37.394 38.487 -0.221 0.000 0.959 41 N HN 0.271 nan 8.380 nan 0.000 0.544 42 I N 0.930 121.238 120.570 -0.435 0.000 2.315 42 I HA 0.321 4.481 4.170 -0.016 0.000 0.291 42 I C 0.818 176.686 176.117 -0.416 0.000 1.006 42 I CA -0.385 60.721 61.300 -0.322 0.000 1.265 42 I CB -0.169 37.749 38.000 -0.136 0.000 1.387 42 I HN -0.108 nan 8.210 nan 0.000 0.475 43 F N 4.362 124.238 119.950 -0.123 0.000 2.432 43 F HA 0.403 4.921 4.527 -0.016 0.000 0.329 43 F C 0.940 176.653 175.800 -0.144 0.000 1.076 43 F CA -0.702 57.119 58.000 -0.299 0.000 1.018 43 F CB 0.772 39.394 39.000 -0.631 0.000 1.201 43 F HN 0.345 nan 8.300 nan 0.000 0.489 44 N N 2.702 121.424 118.700 0.036 0.000 2.444 44 N HA 0.247 4.978 4.740 -0.016 0.000 0.271 44 N C -0.797 174.784 175.510 0.118 0.000 1.069 44 N CA -0.185 52.887 53.050 0.036 0.000 0.965 44 N CB 1.423 39.889 38.487 -0.036 0.000 1.092 44 N HN 0.623 nan 8.380 nan 0.000 0.476 45 M N 2.613 122.266 119.600 0.088 0.000 2.268 45 M HA 0.303 4.773 4.480 -0.016 0.000 0.344 45 M C -1.154 175.071 176.300 -0.124 0.000 1.106 45 M CA -0.790 54.520 55.300 0.015 0.000 1.010 45 M CB 1.094 33.651 32.600 -0.071 0.000 1.649 45 M HN 0.032 nan 8.290 nan 0.000 0.443 46 V N 6.012 125.822 119.914 -0.172 0.000 2.408 46 V HA 0.214 4.324 4.120 -0.016 0.000 0.267 46 V C -0.092 175.857 176.094 -0.241 0.000 1.047 46 V CA -0.620 61.552 62.300 -0.213 0.000 0.937 46 V CB 0.926 32.627 31.823 -0.203 0.000 0.999 46 V HN 0.660 nan 8.190 nan 0.000 0.472 47 V N 5.443 125.209 119.914 -0.247 0.000 2.530 47 V HA 0.208 4.318 4.120 -0.016 0.000 0.282 47 V C 0.899 176.880 176.094 -0.189 0.000 1.048 47 V CA 0.005 62.161 62.300 -0.239 0.000 0.997 47 V CB 1.153 32.817 31.823 -0.265 0.000 0.987 47 V HN 0.974 nan 8.190 nan 0.000 0.477 48 E N 3.742 123.847 120.200 -0.158 0.000 2.110 48 E HA 0.318 4.658 4.350 -0.016 0.000 0.193 48 E C -0.098 176.446 176.600 -0.093 0.000 0.950 48 E CA 0.435 56.773 56.400 -0.103 0.000 0.840 48 E CB 0.534 30.195 29.700 -0.066 0.000 0.809 48 E HN 0.574 nan 8.360 nan 0.000 0.465 49 I N 2.455 122.947 120.570 -0.130 0.000 2.439 49 I HA 0.280 4.441 4.170 -0.016 0.000 0.285 49 I C -2.598 173.415 176.117 -0.173 0.000 1.021 49 I CA -2.660 58.515 61.300 -0.209 0.000 1.091 49 I CB 2.012 39.698 38.000 -0.522 0.000 1.242 49 I HN -0.210 nan 8.210 nan 0.000 0.439 50 P HA 0.113 nan 4.420 nan 0.000 0.271 50 P C -0.424 176.804 177.300 -0.120 0.000 1.218 50 P CA -0.468 62.579 63.100 -0.089 0.000 0.780 50 P CB 0.535 32.225 31.700 -0.016 0.000 0.901 51 R N 2.865 123.249 120.500 -0.193 0.000 2.583 51 R HA -0.101 4.229 4.340 -0.016 0.000 0.274 51 R C -0.052 176.137 176.300 -0.184 0.000 0.998 51 R CA 0.490 56.377 56.100 -0.355 0.000 1.081 51 R CB -0.251 29.624 30.300 -0.708 0.000 0.940 51 R HN 0.544 nan 8.270 nan 0.000 0.413 52 W N 0.676 121.913 121.300 -0.104 0.000 3.105 52 W HA -0.248 4.403 4.660 -0.015 0.000 0.308 52 W C 0.017 176.329 176.519 -0.344 0.000 1.182 52 W CA 1.003 58.179 57.345 -0.283 0.000 0.612 52 W CB -2.841 26.487 29.460 -0.220 0.000 2.238 52 W HN 0.713 nan 8.180 nan 0.000 1.307 53 T N -2.651 111.928 114.554 0.042 0.000 2.937 53 T HA 0.685 5.025 4.350 -0.016 0.000 0.283 53 T C 0.852 175.667 174.700 0.192 0.000 1.012 53 T CA 0.252 62.391 62.100 0.064 0.000 0.997 53 T CB 2.151 71.051 68.868 0.052 0.000 1.136 53 T HN -0.093 nan 8.240 nan 0.000 0.551 54 N N -0.255 118.589 118.700 0.240 0.000 2.503 54 N HA 0.358 5.089 4.740 -0.016 0.000 0.210 54 N C 0.521 176.259 175.510 0.380 0.000 1.077 54 N CA 0.052 53.324 53.050 0.371 0.000 0.855 54 N CB 0.147 38.855 38.487 0.370 0.000 1.323 54 N HN 0.916 nan 8.380 nan 0.000 0.452 55 A N 1.383 124.384 122.820 0.301 0.000 2.566 55 A HA -0.007 4.303 4.320 -0.016 0.000 0.245 55 A C 0.343 177.886 177.584 -0.068 0.000 1.056 55 A CA 0.420 52.437 52.037 -0.033 0.000 0.757 55 A CB 0.073 19.022 19.000 -0.085 0.000 0.979 55 A HN -0.022 nan 8.150 nan 0.000 0.508 56 K N 4.037 124.365 120.400 -0.121 0.000 2.150 56 K HA 0.297 4.607 4.320 -0.016 0.000 0.261 56 K C -0.770 175.792 176.600 -0.064 0.000 1.127 56 K CA 0.229 56.498 56.287 -0.030 0.000 0.989 56 K CB -0.579 31.949 32.500 0.047 0.000 1.475 56 K HN 0.673 nan 8.250 nan 0.000 0.391 57 L N 2.954 124.135 121.223 -0.069 0.000 2.312 57 L HA 0.413 4.743 4.340 -0.016 0.000 0.281 57 L C 0.351 177.205 176.870 -0.027 0.000 1.070 57 L CA -0.383 54.442 54.840 -0.026 0.000 0.805 57 L CB 0.995 43.064 42.059 0.016 0.000 1.174 57 L HN 0.346 nan 8.230 nan 0.000 0.434 58 E N 2.958 123.142 120.200 -0.027 0.000 2.343 58 E HA 0.409 4.749 4.350 -0.016 0.000 0.278 58 E C -1.078 175.476 176.600 -0.077 0.000 0.910 58 E CA -0.874 55.504 56.400 -0.036 0.000 0.757 58 E CB 2.879 32.572 29.700 -0.011 0.000 1.218 58 E HN 0.421 nan 8.360 nan 0.000 0.435 59 I N 1.975 122.477 120.570 -0.114 0.000 2.741 59 I HA -0.052 4.108 4.170 -0.016 0.000 0.288 59 I C 0.191 176.242 176.117 -0.109 0.000 1.192 59 I CA 0.953 62.166 61.300 -0.145 0.000 1.426 59 I CB 0.098 37.968 38.000 -0.216 0.000 1.367 59 I HN 0.365 nan 8.210 nan 0.000 0.563 60 T N 7.291 121.797 114.554 -0.081 0.000 2.733 60 T HA 0.181 4.521 4.350 -0.016 0.000 0.294 60 T C 1.058 175.781 174.700 0.038 0.000 0.956 60 T CA -0.722 61.361 62.100 -0.029 0.000 0.987 60 T CB 1.189 70.034 68.868 -0.039 0.000 0.920 60 T HN 0.521 nan 8.240 nan 0.000 0.470 61 K N 2.027 122.476 120.400 0.082 0.000 2.211 61 K HA -0.082 4.229 4.320 -0.016 0.000 0.203 61 K C 1.308 178.007 176.600 0.165 0.000 1.050 61 K CA 1.173 57.582 56.287 0.204 0.000 0.945 61 K CB 0.194 32.830 32.500 0.227 0.000 0.732 61 K HN 0.484 nan 8.250 nan 0.000 0.451 62 E N 0.574 120.835 120.200 0.101 0.000 2.474 62 E HA 0.047 4.388 4.350 -0.016 0.000 0.194 62 E C -0.374 176.265 176.600 0.066 0.000 1.041 62 E CA 0.323 56.770 56.400 0.079 0.000 0.874 62 E CB 0.419 30.155 29.700 0.060 0.000 0.914 62 E HN 0.259 nan 8.360 nan 0.000 0.498 63 E N 0.203 120.441 120.200 0.063 0.000 2.212 63 E HA 0.300 4.640 4.350 -0.016 0.000 0.270 63 E C -0.647 176.005 176.600 0.087 0.000 0.956 63 E CA -0.585 55.851 56.400 0.061 0.000 0.825 63 E CB 1.560 31.281 29.700 0.036 0.000 1.167 63 E HN -0.134 nan 8.360 nan 0.000 0.400 64 T N 2.835 117.451 114.554 0.103 0.000 2.853 64 T HA 0.089 4.429 4.350 -0.016 0.000 0.298 64 T C 1.009 175.817 174.700 0.180 0.000 0.978 64 T CA 0.183 62.355 62.100 0.120 0.000 1.152 64 T CB -0.083 68.840 68.868 0.091 0.000 0.914 64 T HN 0.529 nan 8.240 nan 0.000 0.539 65 L N 2.074 123.397 121.223 0.167 0.000 4.937 65 L HA -0.274 4.056 4.340 -0.016 0.000 0.422 65 L C 0.407 177.356 176.870 0.132 0.000 1.059 65 L CA 0.086 55.039 54.840 0.189 0.000 1.111 65 L CB -1.717 40.494 42.059 0.253 0.000 2.033 65 L HN 0.896 nan 8.230 nan 0.000 0.708 66 N N -1.755 116.992 118.700 0.080 0.000 2.696 66 N HA -0.111 4.619 4.740 -0.016 0.000 0.256 66 N C -1.912 173.528 175.510 -0.118 0.000 1.031 66 N CA 0.940 53.998 53.050 0.014 0.000 0.730 66 N CB -0.947 37.585 38.487 0.076 0.000 0.894 66 N HN 0.425 nan 8.380 nan 0.000 0.544 67 P HA 0.117 nan 4.420 nan 0.000 0.270 67 P C 0.635 177.732 177.300 -0.339 0.000 1.223 67 P CA -0.047 62.714 63.100 -0.565 0.000 0.785 67 P CB 0.834 31.872 31.700 -1.104 0.000 0.923 68 I N 2.579 122.955 120.570 -0.324 0.000 2.416 68 I HA 0.256 4.417 4.170 -0.016 0.000 0.288 68 I C 0.905 176.880 176.117 -0.236 0.000 1.051 68 I CA -0.234 60.936 61.300 -0.217 0.000 1.375 68 I CB 0.050 37.952 38.000 -0.163 0.000 1.407 68 I HN 0.296 nan 8.210 nan 0.000 0.516 69 I N 2.625 123.119 120.570 -0.126 0.000 3.174 69 I HA 0.487 4.647 4.170 -0.016 0.000 0.313 69 I C -0.791 175.344 176.117 0.030 0.000 1.155 69 I CA -1.083 60.184 61.300 -0.055 0.000 0.977 69 I CB 1.927 39.886 38.000 -0.068 0.000 1.248 69 I HN 0.479 nan 8.210 nan 0.000 0.453 70 Q N 2.225 122.074 119.800 0.081 0.000 2.304 70 Q HA 0.122 4.452 4.340 -0.016 0.000 0.260 70 Q C -0.645 175.333 176.000 -0.037 0.000 0.965 70 Q CA -0.268 55.531 55.803 -0.006 0.000 0.898 70 Q CB 0.842 29.539 28.738 -0.068 0.000 1.196 70 Q HN 0.636 nan 8.270 nan 0.000 0.402 71 D N 1.759 122.128 120.400 -0.052 0.000 2.423 71 D HA 0.068 4.699 4.640 -0.016 0.000 0.238 71 D C -0.795 175.473 176.300 -0.054 0.000 1.142 71 D CA 0.494 54.472 54.000 -0.037 0.000 0.884 71 D CB 0.783 41.571 40.800 -0.020 0.000 1.199 71 D HN 0.588 nan 8.370 nan 0.000 0.438 72 T N -0.445 114.093 114.554 -0.026 0.000 2.906 72 T HA 0.633 4.974 4.350 -0.016 0.000 0.295 72 T C -0.680 174.016 174.700 -0.007 0.000 1.075 72 T CA -1.145 60.943 62.100 -0.019 0.000 1.005 72 T CB 1.827 70.692 68.868 -0.005 0.000 1.136 72 T HN 0.293 nan 8.240 nan 0.000 0.498 73 K N 0.744 121.144 120.400 -0.000 0.000 2.613 73 K HA 0.463 4.773 4.320 -0.016 0.000 0.248 73 K C -0.718 175.887 176.600 0.009 0.000 0.959 73 K CA -0.591 55.697 56.287 0.002 0.000 0.855 73 K CB 0.533 33.031 32.500 -0.003 0.000 1.143 73 K HN 0.733 nan 8.250 nan 0.000 0.437 74 K N 3.256 123.661 120.400 0.009 0.000 3.150 74 K HA -0.250 4.061 4.320 -0.016 0.000 0.267 74 K C 0.542 177.152 176.600 0.016 0.000 1.028 74 K CA 0.819 57.113 56.287 0.012 0.000 0.753 74 K CB -1.666 30.840 32.500 0.010 0.000 1.288 74 K HN 1.158 nan 8.250 nan 0.000 0.473 75 G N -0.524 108.286 108.800 0.017 0.000 2.199 75 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.254 75 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.254 75 G C -0.087 174.828 174.900 0.026 0.000 0.982 75 G CA 0.666 45.779 45.100 0.021 0.000 0.632 75 G HN 0.269 nan 8.290 nan 0.000 0.529 76 K N 0.484 120.900 120.400 0.028 0.000 2.185 76 K HA 0.563 4.874 4.320 -0.016 0.000 0.269 76 K C 0.678 177.296 176.600 0.030 0.000 0.987 76 K CA -0.806 55.507 56.287 0.043 0.000 0.865 76 K CB 1.823 34.356 32.500 0.055 0.000 1.090 76 K HN 0.209 nan 8.250 nan 0.000 0.450 77 L N 2.821 124.065 121.223 0.036 0.000 2.525 77 L HA 0.060 4.390 4.340 -0.016 0.000 0.278 77 L C 0.940 177.748 176.870 -0.102 0.000 1.218 77 L CA 0.294 55.095 54.840 -0.064 0.000 0.878 77 L CB -0.033 41.979 42.059 -0.078 0.000 1.127 77 L HN 0.427 nan 8.230 nan 0.000 0.492 78 R N 3.118 123.485 120.500 -0.222 0.000 2.312 78 R HA 0.504 4.835 4.340 -0.016 0.000 0.311 78 R C -1.535 174.556 176.300 -0.348 0.000 1.004 78 R CA -0.409 55.602 56.100 -0.148 0.000 0.902 78 R CB 0.686 30.940 30.300 -0.076 0.000 1.073 78 R HN 0.346 nan 8.270 nan 0.000 0.457 79 F N 3.296 123.276 119.950 0.050 0.000 2.547 79 F HA 0.296 4.815 4.527 -0.013 0.000 0.316 79 F C -0.133 175.712 175.800 0.075 0.000 1.121 79 F CA -0.969 57.078 58.000 0.077 0.000 0.911 79 F CB 2.016 41.057 39.000 0.068 0.000 1.179 79 F HN 0.117 nan 8.300 nan 0.000 0.443 80 V N 4.563 124.655 119.914 0.298 0.000 2.637 80 V HA 0.248 4.359 4.120 -0.016 0.000 0.296 80 V C 0.470 176.655 176.094 0.151 0.000 1.046 80 V CA -0.676 61.730 62.300 0.178 0.000 1.066 80 V CB 0.259 32.203 31.823 0.200 0.000 0.968 80 V HN 0.557 nan 8.190 nan 0.000 0.483 81 R N 2.978 123.481 120.500 0.006 0.000 2.560 81 R HA 0.309 4.639 4.340 -0.016 0.000 0.270 81 R C -0.163 176.208 176.300 0.118 0.000 1.074 81 R CA -0.694 55.423 56.100 0.028 0.000 1.140 81 R CB 0.114 30.246 30.300 -0.280 0.000 1.073 81 R HN 0.605 nan 8.270 nan 0.000 0.527 82 N N 0.568 119.444 118.700 0.294 0.000 2.430 82 N HA 0.087 4.817 4.740 -0.016 0.000 0.265 82 N C -0.711 175.103 175.510 0.506 0.000 1.100 82 N CA 0.059 53.344 53.050 0.391 0.000 0.961 82 N CB 0.688 39.351 38.487 0.293 0.000 1.075 82 N HN 0.348 nan 8.380 nan 0.000 0.478 83 C N 3.884 123.408 119.300 0.372 0.000 2.258 83 C HA 0.261 4.712 4.460 -0.016 0.000 0.321 83 C C 0.612 175.704 174.990 0.170 0.000 1.168 83 C CA -1.193 57.954 59.018 0.215 0.000 1.531 83 C CB -1.616 26.139 27.740 0.024 0.000 2.095 83 C HN 0.649 nan 8.230 nan 0.000 0.449 84 F N 7.195 126.889 119.950 -0.427 0.000 2.623 84 F HA 0.172 4.689 4.527 -0.016 0.000 0.386 84 F C -1.026 174.459 175.800 -0.525 0.000 1.068 84 F CA -0.933 56.476 58.000 -0.984 0.000 1.265 84 F CB 0.861 38.659 39.000 -2.003 0.000 1.026 84 F HN 0.467 nan 8.300 nan 0.000 0.568 85 P HA 0.074 nan 4.420 nan 0.000 0.258 85 P C -1.025 176.033 177.300 -0.404 0.000 1.416 85 P CA 0.214 62.399 63.100 -1.525 0.000 0.927 85 P CB -0.242 30.593 31.700 -1.441 0.000 1.444 86 H N -0.415 118.772 119.070 0.195 0.000 2.482 86 H HA 0.317 4.864 4.556 -0.015 0.000 0.344 86 H C 0.051 175.691 175.328 0.521 0.000 1.151 86 H CA -0.294 55.972 56.048 0.362 0.000 1.300 86 H CB 0.839 30.833 29.762 0.387 0.000 1.494 86 H HN 0.089 nan 8.280 nan 0.000 0.542 87 H N 1.862 121.170 119.070 0.396 0.000 2.685 87 H HA 0.341 4.887 4.556 -0.015 0.000 0.307 87 H C 0.678 176.227 175.328 0.369 0.000 1.017 87 H CA -0.176 55.997 56.048 0.208 0.000 1.237 87 H CB -0.033 29.688 29.762 -0.068 0.000 1.409 87 H HN 1.017 nan 8.280 nan 0.000 0.488 88 G N 3.215 112.253 108.800 0.395 0.000 2.582 88 G HA2 -0.375 3.575 3.960 -0.016 0.000 0.288 88 G HA3 -0.375 3.575 3.960 -0.016 0.000 0.288 88 G C -0.762 174.371 174.900 0.390 0.000 1.247 88 G CA 0.223 45.518 45.100 0.324 0.000 0.972 88 G HN 0.623 nan 8.290 nan 0.000 0.557 89 Y N 0.789 121.148 120.300 0.098 0.000 2.411 89 Y HA 0.425 4.966 4.550 -0.016 0.000 0.333 89 Y C 1.882 177.506 175.900 -0.460 0.000 1.186 89 Y CA 0.556 58.467 58.100 -0.316 0.000 1.381 89 Y CB 0.809 39.072 38.460 -0.328 0.000 1.273 89 Y HN 0.616 nan 8.280 nan 0.000 0.546 90 I N -1.244 118.840 120.570 -0.810 0.000 4.018 90 I HA 0.328 4.488 4.170 -0.016 0.000 0.337 90 I C -0.594 174.985 176.117 -0.896 0.000 1.327 90 I CA -0.084 60.776 61.300 -0.733 0.000 1.100 90 I CB -0.080 37.506 38.000 -0.690 0.000 1.025 90 I HN 0.481 nan 8.210 nan 0.000 0.396 91 H N -0.097 118.750 119.070 -0.373 0.000 2.797 91 H HA 0.472 5.019 4.556 -0.016 0.000 0.372 91 H C -0.588 174.603 175.328 -0.229 0.000 1.168 91 H CA -1.049 54.836 56.048 -0.272 0.000 1.163 91 H CB 0.585 30.246 29.762 -0.169 0.000 1.778 91 H HN -0.030 nan 8.280 nan 0.000 0.551 92 N N 1.466 120.105 118.700 -0.101 0.000 2.438 92 N HA -0.022 4.708 4.740 -0.016 0.000 0.267 92 N C -1.132 174.331 175.510 -0.079 0.000 1.222 92 N CA 0.331 53.311 53.050 -0.116 0.000 0.930 92 N CB 0.252 38.651 38.487 -0.147 0.000 1.083 92 N HN 0.483 nan 8.380 nan 0.000 0.476 93 Y N 1.265 121.439 120.300 -0.211 0.000 2.352 93 Y HA 0.616 5.155 4.550 -0.018 0.000 0.339 93 Y C 0.509 176.265 175.900 -0.240 0.000 0.992 93 Y CA -0.246 57.730 58.100 -0.207 0.000 1.100 93 Y CB 1.063 39.388 38.460 -0.224 0.000 1.192 93 Y HN 0.580 nan 8.280 nan 0.000 0.458 94 G N 2.162 110.510 108.800 -0.752 0.000 2.588 94 G HA2 0.715 4.666 3.960 -0.016 0.000 0.281 94 G HA3 0.715 4.666 3.960 -0.016 0.000 0.281 94 G C -1.990 172.523 174.900 -0.646 0.000 1.223 94 G CA -0.327 44.452 45.100 -0.535 0.000 0.871 94 G HN 1.003 nan 8.290 nan 0.000 0.492 95 A N -1.318 121.205 122.820 -0.496 0.000 2.587 95 A HA 0.757 5.067 4.320 -0.016 0.000 0.293 95 A C -1.927 175.412 177.584 -0.408 0.000 1.087 95 A CA -0.588 51.166 52.037 -0.471 0.000 0.692 95 A CB 1.279 20.082 19.000 -0.328 0.000 1.291 95 A HN 0.703 nan 8.150 nan 0.000 0.407 96 F N 1.842 121.615 119.950 -0.296 0.000 2.404 96 F HA 0.500 5.016 4.527 -0.018 0.000 0.345 96 F C -1.761 173.882 175.800 -0.262 0.000 1.110 96 F CA -2.372 55.447 58.000 -0.301 0.000 1.130 96 F CB 1.122 39.897 39.000 -0.375 0.000 1.129 96 F HN 0.272 nan 8.300 nan 0.000 0.500 97 P HA 0.056 nan 4.420 nan 0.000 0.274 97 P C -0.787 176.367 177.300 -0.242 0.000 1.246 97 P CA -0.055 62.975 63.100 -0.116 0.000 0.795 97 P CB 0.660 32.278 31.700 -0.136 0.000 1.006 98 Q N -2.711 116.830 119.800 -0.432 0.000 2.494 98 Q HA -0.144 4.187 4.340 -0.016 0.000 0.272 98 Q C -0.186 175.593 176.000 -0.368 0.000 1.145 98 Q CA 1.097 56.135 55.803 -1.275 0.000 0.943 98 Q CB -2.505 25.497 28.738 -1.227 0.000 1.338 98 Q HN 0.797 nan 8.270 nan 0.000 0.492 99 T N -3.285 111.298 114.554 0.048 0.000 2.907 99 T HA 0.703 5.044 4.350 -0.016 0.000 0.292 99 T C -1.284 173.783 174.700 0.612 0.000 1.043 99 T CA -0.733 61.556 62.100 0.315 0.000 1.003 99 T CB 2.301 71.262 68.868 0.154 0.000 1.084 99 T HN 0.330 nan 8.240 nan 0.000 0.483 100 W N 1.637 123.151 121.300 0.356 0.000 3.405 100 W HA 0.452 5.117 4.660 0.008 0.000 0.329 100 W C -1.525 175.137 176.519 0.238 0.000 1.142 100 W CA -0.938 56.629 57.345 0.369 0.000 1.235 100 W CB 1.400 31.151 29.460 0.486 0.000 1.341 100 W HN 0.870 nan 8.180 nan 0.000 0.481 101 E N 3.986 124.078 120.200 -0.179 0.000 1.932 101 E HA 0.009 4.349 4.350 -0.016 0.000 0.259 101 E C -0.301 175.875 176.600 -0.705 0.000 1.099 101 E CA -0.298 55.943 56.400 -0.264 0.000 0.970 101 E CB 0.432 30.108 29.700 -0.040 0.000 1.143 101 E HN 0.165 nan 8.360 nan 0.000 0.441 102 D N 4.036 123.844 120.400 -0.986 0.000 2.479 102 D HA -0.051 4.579 4.640 -0.016 0.000 0.257 102 D C -1.422 174.545 176.300 -0.555 0.000 1.230 102 D CA -1.415 51.819 54.000 -1.277 0.000 0.912 102 D CB 0.929 41.255 40.800 -0.789 0.000 1.130 102 D HN 0.213 nan 8.370 nan 0.000 0.515 103 P HA 0.016 nan 4.420 nan 0.000 0.249 103 P C 0.545 177.797 177.300 -0.080 0.000 1.241 103 P CA 0.477 63.487 63.100 -0.150 0.000 0.781 103 P CB -0.189 31.480 31.700 -0.052 0.000 1.088 104 N N -0.226 118.420 118.700 -0.090 0.000 2.407 104 N HA 0.270 5.001 4.740 -0.016 0.000 0.182 104 N C 1.084 176.575 175.510 -0.030 0.000 1.079 104 N CA 0.574 53.607 53.050 -0.028 0.000 0.882 104 N CB -0.245 38.252 38.487 0.016 0.000 1.106 104 N HN 0.161 nan 8.380 nan 0.000 0.461 105 V N -0.186 119.693 119.914 -0.058 0.000 2.686 105 V HA 0.800 4.911 4.120 -0.016 0.000 0.295 105 V C 0.740 176.818 176.094 -0.026 0.000 1.057 105 V CA 0.041 62.321 62.300 -0.034 0.000 1.012 105 V CB 0.713 32.515 31.823 -0.036 0.000 1.006 105 V HN 0.765 nan 8.190 nan 0.000 0.477 106 S N 0.781 116.481 115.700 -0.000 0.000 2.806 106 S HA 0.850 5.310 4.470 -0.016 0.000 0.315 106 S C 0.427 175.052 174.600 0.042 0.000 1.127 106 S CA -0.026 58.181 58.200 0.012 0.000 0.918 106 S CB 0.110 nan 63.200 nan 0.000 1.240 106 S HN 2.129 nan 8.310 nan 0.000 0.552 115 E N 0.713 120.882 120.200 -0.051 0.000 2.431 115 E HA 0.100 4.440 4.350 -0.016 0.000 0.200 115 E C 1.268 177.895 176.600 0.045 0.000 0.995 115 E CA 0.012 56.410 56.400 -0.004 0.000 0.915 115 E CB 0.304 30.013 29.700 0.015 0.000 0.930 115 E HN 0.665 nan 8.360 nan 0.000 0.496 116 N N 1.007 119.718 118.700 0.018 0.000 2.850 116 N HA -0.147 4.583 4.740 -0.016 0.000 0.249 116 N C -1.088 174.707 175.510 0.475 0.000 1.060 116 N CA 0.498 53.707 53.050 0.266 0.000 0.825 116 N CB -0.199 38.480 38.487 0.321 0.000 1.132 116 N HN 0.094 nan 8.380 nan 0.000 0.564 117 D N -0.328 120.235 120.400 0.272 0.000 2.423 117 D HA 0.506 5.136 4.640 -0.016 0.000 0.235 117 D C -2.424 173.976 176.300 0.167 0.000 1.011 117 D CA -1.422 52.688 54.000 0.183 0.000 0.963 117 D CB 1.801 42.638 40.800 0.062 0.000 1.349 117 D HN -0.058 nan 8.370 nan 0.000 0.508 118 P HA 0.137 nan 4.420 nan 0.000 0.270 118 P C 0.010 177.288 177.300 -0.038 0.000 1.223 118 P CA -0.202 62.868 63.100 -0.049 0.000 0.785 118 P CB 0.649 32.166 31.700 -0.305 0.000 0.923 119 I N 1.686 122.246 120.570 -0.017 0.000 2.575 119 I HA 0.065 4.226 4.170 -0.016 0.000 0.285 119 I C 0.046 176.034 176.117 -0.215 0.000 1.085 119 I CA -0.134 61.138 61.300 -0.046 0.000 1.403 119 I CB 0.390 38.382 38.000 -0.014 0.000 1.409 119 I HN 0.212 nan 8.210 nan 0.000 0.557 120 D N 6.580 126.850 120.400 -0.216 0.000 2.304 120 D HA 0.337 4.967 4.640 -0.016 0.000 0.247 120 D C -0.695 175.264 176.300 -0.568 0.000 1.089 120 D CA -0.004 53.756 54.000 -0.400 0.000 0.910 120 D CB 1.954 42.601 40.800 -0.255 0.000 1.199 120 D HN 0.165 nan 8.370 nan 0.000 0.426 121 V N 2.323 121.769 119.914 -0.781 0.000 2.577 121 V HA 0.299 4.409 4.120 -0.016 0.000 0.303 121 V C -0.153 175.535 176.094 -0.677 0.000 1.042 121 V CA -0.814 61.020 62.300 -0.776 0.000 0.872 121 V CB 1.741 32.963 31.823 -1.000 0.000 0.998 121 V HN 0.301 nan 8.190 nan 0.000 0.423 122 L N 4.010 124.931 121.223 -0.505 0.000 2.265 122 L HA 0.620 4.950 4.340 -0.016 0.000 0.289 122 L C 0.095 176.770 176.870 -0.325 0.000 1.033 122 L CA -0.248 54.334 54.840 -0.430 0.000 0.814 122 L CB 1.274 42.951 42.059 -0.637 0.000 1.203 122 L HN 0.554 nan 8.230 nan 0.000 0.423 123 E N 4.657 124.715 120.200 -0.237 0.000 2.133 123 E HA 0.230 4.570 4.350 -0.016 0.000 0.274 123 E C 0.177 176.692 176.600 -0.143 0.000 0.930 123 E CA -0.418 55.871 56.400 -0.184 0.000 0.770 123 E CB 1.974 31.571 29.700 -0.172 0.000 1.104 123 E HN 0.726 nan 8.360 nan 0.000 0.403 124 I N 1.401 121.866 120.570 -0.175 0.000 3.976 124 I HA 0.422 4.582 4.170 -0.016 0.000 0.337 124 I C 0.828 176.861 176.117 -0.140 0.000 1.359 124 I CA -0.603 60.563 61.300 -0.223 0.000 1.098 124 I CB 0.527 38.244 38.000 -0.472 0.000 1.027 124 I HN 0.295 nan 8.210 nan 0.000 0.394 125 G N 1.956 110.724 108.800 -0.054 0.000 2.651 125 G HA2 0.116 4.066 3.960 -0.016 0.000 0.260 125 G HA3 0.116 4.066 3.960 -0.016 0.000 0.260 125 G C 0.764 175.697 174.900 0.054 0.000 1.216 125 G CA 0.251 45.386 45.100 0.058 0.000 0.913 125 G HN 0.610 nan 8.290 nan 0.000 0.535 126 E N -1.032 119.219 120.200 0.084 0.000 2.072 126 E HA -0.059 4.281 4.350 -0.016 0.000 0.191 126 E C 0.658 177.270 176.600 0.020 0.000 0.985 126 E CA 0.947 57.386 56.400 0.065 0.000 0.801 126 E CB -0.337 29.409 29.700 0.076 0.000 0.750 126 E HN 0.259 nan 8.360 nan 0.000 0.452 127 T N 2.077 116.641 114.554 0.017 0.000 2.884 127 T HA 0.278 4.619 4.350 -0.016 0.000 0.298 127 T C 0.350 175.037 174.700 -0.021 0.000 0.998 127 T CA -0.416 61.695 62.100 0.018 0.000 1.124 127 T CB 0.761 69.650 68.868 0.035 0.000 0.931 127 T HN 0.094 nan 8.240 nan 0.000 0.531 128 I N 2.973 123.536 120.570 -0.011 0.000 2.533 128 I HA 0.271 4.431 4.170 -0.016 0.000 0.284 128 I C 1.051 177.176 176.117 0.014 0.000 1.109 128 I CA -0.408 60.871 61.300 -0.035 0.000 1.412 128 I CB 0.390 38.399 38.000 0.014 0.000 1.396 128 I HN 0.669 nan 8.210 nan 0.000 0.543 129 A N 7.090 129.894 122.820 -0.027 0.000 2.259 129 A HA 0.570 4.880 4.320 -0.016 0.000 0.278 129 A C -0.731 176.891 177.584 0.063 0.000 1.107 129 A CA -0.196 51.827 52.037 -0.024 0.000 0.828 129 A CB 0.461 19.382 19.000 -0.132 0.000 1.111 129 A HN 0.694 nan 8.150 nan 0.000 0.498 130 Y N -2.387 117.901 120.300 -0.019 0.000 2.524 130 Y HA 0.653 5.193 4.550 -0.016 0.000 0.344 130 Y C 0.083 175.977 175.900 -0.010 0.000 1.012 130 Y CA -0.986 57.112 58.100 -0.003 0.000 1.068 130 Y CB 0.462 38.931 38.460 0.016 0.000 1.249 130 Y HN 0.444 nan 8.280 nan 0.000 0.468 131 T N 2.809 117.443 114.554 0.133 0.000 2.867 131 T HA 0.372 4.713 4.350 -0.016 0.000 0.297 131 T C 1.109 175.840 174.700 0.051 0.000 0.989 131 T CA 1.477 63.609 62.100 0.054 0.000 1.159 131 T CB 0.034 68.984 68.868 0.137 0.000 0.928 131 T HN 1.435 nan 8.240 nan 0.000 0.538 132 G N 2.828 111.581 108.800 -0.077 0.000 2.175 132 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.244 132 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.244 132 G C 0.110 174.908 174.900 -0.170 0.000 0.982 132 G CA 0.141 45.196 45.100 -0.075 0.000 0.641 132 G HN 0.807 nan 8.290 nan 0.000 0.527 133 Q N 0.436 119.952 119.800 -0.474 0.000 2.337 133 Q HA 0.463 4.794 4.340 -0.016 0.000 0.270 133 Q C -0.151 175.629 176.000 -0.366 0.000 1.002 133 Q CA -0.127 55.230 55.803 -0.743 0.000 0.888 133 Q CB 0.878 28.824 28.738 -1.320 0.000 1.222 133 Q HN 0.255 nan 8.270 nan 0.000 0.400 134 V N 5.810 125.582 119.914 -0.235 0.000 2.311 134 V HA 0.278 4.388 4.120 -0.016 0.000 0.275 134 V C -0.345 175.687 176.094 -0.102 0.000 1.022 134 V CA -0.444 61.741 62.300 -0.193 0.000 0.830 134 V CB 0.848 32.504 31.823 -0.279 0.000 1.012 134 V HN 0.765 nan 8.190 nan 0.000 0.452 135 K N 3.715 124.054 120.400 -0.103 0.000 2.281 135 K HA 0.838 5.148 4.320 -0.016 0.000 0.242 135 K C -1.023 175.576 176.600 -0.001 0.000 0.971 135 K CA -1.124 55.135 56.287 -0.046 0.000 0.834 135 K CB 1.843 34.301 32.500 -0.070 0.000 1.181 135 K HN 0.296 nan 8.250 nan 0.000 0.435 136 Q N 1.069 120.882 119.800 0.021 0.000 2.290 136 Q HA 0.391 4.722 4.340 -0.016 0.000 0.259 136 Q C -0.726 175.304 176.000 0.051 0.000 0.941 136 Q CA -0.704 55.124 55.803 0.041 0.000 0.912 136 Q CB 1.918 30.675 28.738 0.032 0.000 1.244 136 Q HN 0.575 nan 8.270 nan 0.000 0.441 137 V N -0.872 119.104 119.914 0.102 0.000 3.102 137 V HA 0.781 4.891 4.120 -0.016 0.000 0.312 137 V C -1.110 175.084 176.094 0.167 0.000 1.135 137 V CA -1.224 61.149 62.300 0.120 0.000 1.022 137 V CB 2.216 34.123 31.823 0.141 0.000 1.056 137 V HN 0.746 nan 8.190 nan 0.000 0.436 138 K N 2.248 122.729 120.400 0.135 0.000 2.207 138 K HA 0.881 5.191 4.320 -0.016 0.000 0.255 138 K C -0.346 176.368 176.600 0.190 0.000 0.941 138 K CA -0.277 56.105 56.287 0.158 0.000 0.825 138 K CB 2.217 34.759 32.500 0.070 0.000 1.119 138 K HN 1.270 nan 8.250 nan 0.000 0.430 139 A N 3.820 126.802 122.820 0.270 0.000 2.366 139 A HA 0.336 4.647 4.320 -0.016 0.000 0.272 139 A C 0.550 178.195 177.584 0.102 0.000 1.135 139 A CA -0.744 51.404 52.037 0.185 0.000 0.804 139 A CB 0.025 19.158 19.000 0.222 0.000 1.064 139 A HN 0.880 nan 8.150 nan 0.000 0.499 140 L N 1.961 123.212 121.223 0.047 0.000 2.609 140 L HA 0.430 4.761 4.340 -0.016 0.000 0.230 140 L C 1.188 178.070 176.870 0.021 0.000 1.064 140 L CA 0.697 55.556 54.840 0.030 0.000 0.873 140 L CB 0.173 42.236 42.059 0.005 0.000 1.139 140 L HN 0.884 nan 8.230 nan 0.000 0.490 141 G N -0.226 108.579 108.800 0.008 0.000 2.341 141 G HA2 0.461 4.412 3.960 -0.016 0.000 0.299 141 G HA3 0.461 4.412 3.960 -0.016 0.000 0.299 141 G C -2.167 172.734 174.900 0.002 0.000 1.274 141 G CA -0.347 44.756 45.100 0.005 0.000 0.853 141 G HN -0.132 nan 8.290 nan 0.000 0.493 142 I N -0.409 120.173 120.570 0.019 0.000 2.743 142 I HA 0.620 4.780 4.170 -0.016 0.000 0.292 142 I C -1.039 175.172 176.117 0.157 0.000 1.343 142 I CA -0.934 60.418 61.300 0.086 0.000 1.038 142 I CB 1.973 40.046 38.000 0.122 0.000 1.311 142 I HN 0.623 nan 8.210 nan 0.000 0.426 143 M N 5.881 125.609 119.600 0.213 0.000 2.664 143 M HA 0.694 5.164 4.480 -0.016 0.000 0.314 143 M C -0.565 175.941 176.300 0.344 0.000 1.200 143 M CA -0.744 54.726 55.300 0.283 0.000 0.916 143 M CB 2.141 34.880 32.600 0.232 0.000 1.717 143 M HN 0.618 nan 8.290 nan 0.000 0.470 144 A N 2.813 125.799 122.820 0.276 0.000 2.328 144 A HA 0.630 4.940 4.320 -0.016 0.000 0.318 144 A C -1.214 176.238 177.584 -0.220 0.000 1.347 144 A CA -0.553 51.370 52.037 -0.190 0.000 0.842 144 A CB 0.294 19.012 19.000 -0.470 0.000 1.148 144 A HN 0.738 nan 8.150 nan 0.000 0.499 145 L N 3.228 124.199 121.223 -0.421 0.000 2.334 145 L HA 0.505 4.835 4.340 -0.016 0.000 0.277 145 L C -0.717 175.848 176.870 -0.509 0.000 1.075 145 L CA -0.360 54.027 54.840 -0.756 0.000 0.804 145 L CB 0.888 42.445 42.059 -0.837 0.000 1.174 145 L HN 0.494 nan 8.230 nan 0.000 0.438 146 L N 4.726 125.681 121.223 -0.447 0.000 2.287 146 L HA 0.312 4.642 4.340 -0.016 0.000 0.280 146 L C -0.503 176.228 176.870 -0.232 0.000 1.055 146 L CA -0.064 54.596 54.840 -0.300 0.000 0.863 146 L CB 0.402 42.317 42.059 -0.240 0.000 1.245 146 L HN 0.635 nan 8.230 nan 0.000 0.432 147 D N 3.690 123.979 120.400 -0.184 0.000 2.456 147 D HA 0.331 4.961 4.640 -0.016 0.000 0.219 147 D C 0.883 177.133 176.300 -0.084 0.000 1.126 147 D CA 0.674 54.615 54.000 -0.098 0.000 0.890 147 D CB 0.798 41.586 40.800 -0.021 0.000 1.025 147 D HN 0.678 nan 8.370 nan 0.000 0.511 148 E N 1.858 122.005 120.200 -0.087 0.000 2.358 148 E HA -0.084 4.256 4.350 -0.016 0.000 0.246 148 E C 1.019 177.576 176.600 -0.071 0.000 1.127 148 E CA 1.349 57.703 56.400 -0.076 0.000 0.726 148 E CB -2.509 nan 29.700 nan 0.000 1.272 148 E HN 1.190 nan 8.360 nan 0.000 0.390 149 G N -1.511 107.239 108.800 -0.083 0.000 2.159 149 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.256 149 G HA3 -0.177 3.773 3.960 -0.016 0.000 0.256 149 G C 0.019 174.866 174.900 -0.088 0.000 0.977 149 G CA 0.777 45.830 45.100 -0.079 0.000 0.652 149 G HN 1.461 nan 8.290 nan 0.000 0.531 150 E N -0.031 120.105 120.200 -0.106 0.000 2.317 150 E HA 0.502 4.843 4.350 -0.016 0.000 0.270 150 E C -0.709 175.783 176.600 -0.179 0.000 0.885 150 E CA -0.862 55.469 56.400 -0.116 0.000 0.760 150 E CB 1.393 31.045 29.700 -0.080 0.000 1.227 150 E HN 0.031 nan 8.360 nan 0.000 0.434 151 T N 1.867 116.296 114.554 -0.210 0.000 2.761 151 T HA 0.054 4.394 4.350 -0.016 0.000 0.287 151 T C -0.558 173.940 174.700 -0.338 0.000 0.931 151 T CA 0.377 62.267 62.100 -0.349 0.000 1.164 151 T CB -0.131 68.512 68.868 -0.374 0.000 0.876 151 T HN 0.316 nan 8.240 nan 0.000 0.534 152 D N 3.621 123.785 120.400 -0.394 0.000 2.412 152 D HA 0.236 4.866 4.640 -0.016 0.000 0.276 152 D C -0.685 175.467 176.300 -0.248 0.000 1.196 152 D CA -0.755 53.102 54.000 -0.239 0.000 0.905 152 D CB 0.270 40.963 40.800 -0.179 0.000 1.081 152 D HN 0.454 nan 8.370 nan 0.000 0.502 153 W N 3.091 124.340 121.300 -0.085 0.000 2.193 153 W HA 0.212 4.860 4.660 -0.019 0.000 0.338 153 W C 0.826 177.254 176.519 -0.151 0.000 1.310 153 W CA -0.304 56.998 57.345 -0.073 0.000 1.243 153 W CB 0.722 30.165 29.460 -0.029 0.000 1.165 153 W HN -0.063 nan 8.180 nan 0.000 0.566 154 K N 3.290 123.755 120.400 0.107 0.000 2.559 154 K HA 0.319 4.630 4.320 -0.016 0.000 0.249 154 K C -0.979 175.579 176.600 -0.070 0.000 0.958 154 K CA -0.885 55.340 56.287 -0.103 0.000 0.901 154 K CB 1.090 33.426 32.500 -0.274 0.000 1.124 154 K HN 0.204 nan 8.250 nan 0.000 0.437 155 V N 4.581 124.401 119.914 -0.158 0.000 2.572 155 V HA 0.213 4.324 4.120 -0.016 0.000 0.291 155 V C 0.759 176.721 176.094 -0.221 0.000 1.039 155 V CA -0.392 61.807 62.300 -0.168 0.000 1.055 155 V CB 0.417 32.103 31.823 -0.227 0.000 0.969 155 V HN 0.517 nan 8.190 nan 0.000 0.482 156 I N 4.790 125.270 120.570 -0.149 0.000 2.315 156 I HA 0.648 4.808 4.170 -0.016 0.000 0.291 156 I C 0.423 176.465 176.117 -0.126 0.000 1.006 156 I CA 0.337 61.536 61.300 -0.168 0.000 1.265 156 I CB 1.098 39.022 38.000 -0.127 0.000 1.387 156 I HN 0.759 nan 8.210 nan 0.000 0.475 157 A N 7.163 129.892 122.820 -0.153 0.000 2.532 157 A HA 0.894 5.204 4.320 -0.016 0.000 0.290 157 A C -1.295 176.233 177.584 -0.093 0.000 1.143 157 A CA -0.587 51.404 52.037 -0.077 0.000 0.728 157 A CB 1.877 20.850 19.000 -0.044 0.000 1.317 157 A HN 0.656 nan 8.150 nan 0.000 0.414 158 I N 0.250 120.799 120.570 -0.034 0.000 2.722 158 I HA 0.278 4.438 4.170 -0.016 0.000 0.295 158 I C -1.138 174.979 176.117 0.001 0.000 1.161 158 I CA -0.593 60.687 61.300 -0.034 0.000 1.032 158 I CB 1.854 39.841 38.000 -0.022 0.000 1.244 158 I HN 0.768 nan 8.210 nan 0.000 0.421 159 D N 6.764 127.160 120.400 -0.008 0.000 2.487 159 D HA 0.012 4.642 4.640 -0.016 0.000 0.243 159 D C 1.462 177.771 176.300 0.015 0.000 1.154 159 D CA 0.243 54.245 54.000 0.003 0.000 0.876 159 D CB 0.896 41.694 40.800 -0.004 0.000 1.161 159 D HN 0.547 nan 8.370 nan 0.000 0.478 160 I N 1.513 122.093 120.570 0.018 0.000 2.567 160 I HA -0.198 3.962 4.170 -0.016 0.000 0.257 160 I C 1.047 177.171 176.117 0.011 0.000 1.184 160 I CA 0.724 62.032 61.300 0.014 0.000 1.451 160 I CB -0.207 37.799 38.000 0.010 0.000 1.089 160 I HN 0.130 nan 8.210 nan 0.000 0.441 161 N N 1.331 120.039 118.700 0.014 0.000 2.461 161 N HA -0.031 4.700 4.740 -0.016 0.000 0.188 161 N C 0.322 175.841 175.510 0.016 0.000 1.134 161 N CA 0.408 53.467 53.050 0.015 0.000 0.878 161 N CB -0.350 38.150 38.487 0.021 0.000 0.972 161 N HN 0.550 nan 8.380 nan 0.000 0.456 162 D N 1.412 121.822 120.400 0.017 0.000 2.424 162 D HA 0.026 4.656 4.640 -0.016 0.000 0.244 162 D C -1.504 174.801 176.300 0.009 0.000 1.134 162 D CA -1.566 52.448 54.000 0.023 0.000 0.881 162 D CB 1.896 42.721 40.800 0.042 0.000 1.191 162 D HN -0.025 nan 8.370 nan 0.000 0.445 163 P HA -0.128 nan 4.420 nan 0.000 0.218 163 P C 1.165 178.437 177.300 -0.046 0.000 1.146 163 P CA 0.485 63.577 63.100 -0.015 0.000 0.813 163 P CB 0.285 31.979 31.700 -0.010 0.000 0.778 164 L N -1.569 119.621 121.223 -0.055 0.000 2.558 164 L HA 0.211 4.542 4.340 -0.016 0.000 0.225 164 L C 2.184 178.990 176.870 -0.107 0.000 1.128 164 L CA 0.407 55.166 54.840 -0.134 0.000 0.868 164 L CB -1.744 40.221 42.059 -0.158 0.000 1.006 164 L HN -0.127 nan 8.230 nan 0.000 0.454 165 A N 0.834 123.631 122.820 -0.037 0.000 1.917 165 A HA -0.146 4.164 4.320 -0.016 0.000 0.219 165 A C -0.107 177.457 177.584 -0.033 0.000 1.182 165 A CA 1.841 53.868 52.037 -0.017 0.000 0.633 165 A CB -1.754 17.246 19.000 -0.001 0.000 0.819 165 A HN 0.338 nan 8.150 nan 0.000 0.448 166 P HA -0.104 nan 4.420 nan 0.000 0.220 166 P C 1.018 178.291 177.300 -0.044 0.000 1.148 166 P CA 1.163 64.243 63.100 -0.034 0.000 0.803 166 P CB -0.010 31.672 31.700 -0.030 0.000 0.782 167 K N -1.262 119.075 120.400 -0.105 0.000 2.418 167 K HA 0.076 4.386 4.320 -0.016 0.000 0.195 167 K C 0.154 176.710 176.600 -0.073 0.000 1.035 167 K CA 0.346 56.552 56.287 -0.136 0.000 1.003 167 K CB -0.062 32.200 32.500 -0.396 0.000 0.793 167 K HN 0.184 nan 8.250 nan 0.000 0.494 168 L N 1.298 122.495 121.223 -0.044 0.000 2.298 168 L HA 0.201 4.531 4.340 -0.016 0.000 0.284 168 L C 0.897 177.798 176.870 0.051 0.000 1.013 168 L CA -0.124 54.746 54.840 0.051 0.000 0.824 168 L CB 1.273 43.381 42.059 0.081 0.000 1.221 168 L HN 0.026 nan 8.230 nan 0.000 0.418 169 N N 0.480 119.220 118.700 0.066 0.000 2.360 169 N HA 0.065 4.795 4.740 -0.016 0.000 0.211 169 N C -0.382 175.160 175.510 0.054 0.000 1.147 169 N CA 0.146 53.226 53.050 0.051 0.000 0.866 169 N CB 1.020 39.532 38.487 0.043 0.000 1.206 169 N HN 0.579 nan 8.380 nan 0.000 0.478 170 D N -0.382 120.056 120.400 0.064 0.000 2.626 170 D HA 0.164 4.795 4.640 -0.016 0.000 0.278 170 D C 0.649 176.984 176.300 0.059 0.000 1.211 170 D CA -0.641 53.391 54.000 0.054 0.000 0.903 170 D CB 1.626 42.453 40.800 0.046 0.000 1.408 170 D HN -0.109 nan 8.370 nan 0.000 0.454 171 I N 1.444 122.038 120.570 0.040 0.000 2.286 171 I HA -0.167 3.994 4.170 -0.016 0.000 0.248 171 I C 1.602 177.748 176.117 0.048 0.000 1.115 171 I CA 1.766 63.085 61.300 0.031 0.000 1.392 171 I CB -0.253 37.750 38.000 0.005 0.000 1.065 171 I HN 0.369 nan 8.210 nan 0.000 0.418 172 E N 0.565 120.793 120.200 0.048 0.000 2.160 172 E HA -0.220 4.121 4.350 -0.016 0.000 0.195 172 E C 1.752 178.404 176.600 0.087 0.000 0.991 172 E CA 1.429 57.859 56.400 0.051 0.000 0.810 172 E CB -0.397 29.325 29.700 0.038 0.000 0.742 172 E HN 0.526 nan 8.360 nan 0.000 0.466 173 D N -0.150 120.331 120.400 0.134 0.000 2.219 173 D HA -0.092 4.538 4.640 -0.016 0.000 0.205 173 D C 1.833 178.337 176.300 0.341 0.000 0.970 173 D CA 0.623 54.772 54.000 0.248 0.000 0.851 173 D CB -0.033 40.935 40.800 0.280 0.000 0.943 173 D HN 0.098 nan 8.370 nan 0.000 0.488 174 V N 1.379 121.439 119.914 0.242 0.000 2.358 174 V HA -0.207 3.903 4.120 -0.016 0.000 0.246 174 V C 2.280 178.534 176.094 0.266 0.000 1.047 174 V CA 1.486 63.952 62.300 0.276 0.000 1.035 174 V CB -0.474 31.395 31.823 0.077 0.000 0.658 174 V HN 0.180 nan 8.190 nan 0.000 0.452 175 E N 0.091 120.377 120.200 0.144 0.000 2.110 175 E HA -0.264 4.077 4.350 -0.016 0.000 0.193 175 E C 2.240 178.871 176.600 0.052 0.000 0.988 175 E CA 1.302 57.757 56.400 0.092 0.000 0.804 175 E CB -0.113 29.614 29.700 0.046 0.000 0.745 175 E HN 0.549 nan 8.360 nan 0.000 0.458 176 K N 0.103 120.509 120.400 0.010 0.000 2.007 176 K HA -0.125 4.185 4.320 -0.016 0.000 0.206 176 K C 1.548 177.958 176.600 -0.316 0.000 1.047 176 K CA 1.204 57.371 56.287 -0.200 0.000 0.937 176 K CB 0.041 32.329 32.500 -0.353 0.000 0.718 176 K HN 0.095 nan 8.250 nan 0.000 0.438 177 Y N -1.384 118.948 120.300 0.055 0.000 2.503 177 Y HA 0.131 4.672 4.550 -0.016 0.000 0.278 177 Y C 0.221 175.930 175.900 -0.319 0.000 1.111 177 Y CA 0.166 58.181 58.100 -0.141 0.000 1.270 177 Y CB 0.619 38.954 38.460 -0.208 0.000 1.063 177 Y HN -0.072 nan 8.280 nan 0.000 0.548 178 F N 1.277 121.312 119.950 0.141 0.000 2.577 178 F HA 0.362 4.880 4.527 -0.015 0.000 0.342 178 F C -2.531 173.310 175.800 0.068 0.000 1.479 178 F CA -2.934 55.128 58.000 0.104 0.000 1.110 178 F CB 0.228 39.289 39.000 0.103 0.000 1.306 178 F HN -0.203 nan 8.300 nan 0.000 0.554 179 P HA 0.164 nan 4.420 nan 0.000 0.267 179 P C 0.971 178.340 177.300 0.114 0.000 1.205 179 P CA 1.138 64.301 63.100 0.106 0.000 0.765 179 P CB 1.363 33.090 31.700 0.046 0.000 0.828 180 G N 2.473 111.334 108.800 0.102 0.000 2.241 180 G HA2 -0.336 3.615 3.960 -0.016 0.000 0.244 180 G HA3 -0.336 3.615 3.960 -0.016 0.000 0.244 180 G C 0.663 175.635 174.900 0.120 0.000 0.998 180 G CA 0.271 45.431 45.100 0.099 0.000 0.621 180 G HN 0.543 nan 8.290 nan 0.000 0.519 181 L N 1.046 122.357 121.223 0.147 0.000 2.083 181 L HA 0.252 4.582 4.340 -0.016 0.000 0.209 181 L C 2.712 179.648 176.870 0.110 0.000 1.083 181 L CA 2.492 57.414 54.840 0.136 0.000 0.752 181 L CB -0.429 41.721 42.059 0.150 0.000 0.899 181 L HN 0.444 nan 8.230 nan 0.000 0.433 182 L N -1.009 120.265 121.223 0.084 0.000 2.056 182 L HA -0.181 4.149 4.340 -0.016 0.000 0.207 182 L C 2.740 179.633 176.870 0.039 0.000 1.078 182 L CA 1.206 56.075 54.840 0.048 0.000 0.749 182 L CB -0.567 41.503 42.059 0.017 0.000 0.901 182 L HN 0.269 nan 8.230 nan 0.000 0.433 183 R N 1.003 121.533 120.500 0.051 0.000 2.081 183 R HA -0.132 4.199 4.340 -0.016 0.000 0.235 183 R C 2.199 178.556 176.300 0.095 0.000 1.131 183 R CA 1.811 57.943 56.100 0.053 0.000 0.960 183 R CB -0.746 29.590 30.300 0.061 0.000 0.856 183 R HN 0.289 nan 8.270 nan 0.000 0.436 184 A N -0.807 122.089 122.820 0.127 0.000 1.933 184 A HA -0.137 4.174 4.320 -0.016 0.000 0.218 184 A C 2.206 179.849 177.584 0.098 0.000 1.175 184 A CA 2.079 54.212 52.037 0.161 0.000 0.628 184 A CB -0.995 18.122 19.000 0.195 0.000 0.814 184 A HN 0.493 nan 8.150 nan 0.000 0.444 185 T N 0.182 114.826 114.554 0.151 0.000 2.777 185 T HA -0.144 4.197 4.350 -0.016 0.000 0.266 185 T C 2.007 176.939 174.700 0.387 0.000 1.040 185 T CA 1.183 63.467 62.100 0.306 0.000 1.141 185 T CB -0.421 68.637 68.868 0.316 0.000 0.868 185 T HN 0.660 nan 8.240 nan 0.000 0.444 186 N N 1.109 119.898 118.700 0.148 0.000 2.043 186 N HA -0.190 4.541 4.740 -0.016 0.000 0.193 186 N C 1.986 177.671 175.510 0.292 0.000 1.037 186 N CA 1.756 54.822 53.050 0.027 0.000 0.851 186 N CB -0.127 38.255 38.487 -0.175 0.000 1.027 186 N HN 0.565 nan 8.380 nan 0.000 0.422 187 E N -0.435 119.887 120.200 0.203 0.000 2.031 187 E HA -0.217 4.123 4.350 -0.016 0.000 0.193 187 E C 1.995 178.706 176.600 0.185 0.000 0.994 187 E CA 1.254 57.771 56.400 0.196 0.000 0.800 187 E CB -0.453 29.367 29.700 0.200 0.000 0.752 187 E HN 0.488 nan 8.360 nan 0.000 0.447 188 W N 0.108 121.340 121.300 -0.112 0.000 2.317 188 W HA -0.242 4.407 4.660 -0.018 0.000 0.318 188 W C 1.860 178.231 176.519 -0.247 0.000 1.227 188 W CA 1.969 59.108 57.345 -0.343 0.000 1.269 188 W CB -0.443 28.622 29.460 -0.659 0.000 1.155 188 W HN 0.123 nan 8.180 nan 0.000 0.484 189 F N 0.163 120.354 119.950 0.402 0.000 2.407 189 F HA -0.046 4.471 4.527 -0.016 0.000 0.299 189 F C 2.444 178.386 175.800 0.237 0.000 1.097 189 F CA 1.487 59.654 58.000 0.278 0.000 1.422 189 F CB -0.792 38.386 39.000 0.298 0.000 1.067 189 F HN -0.206 nan 8.300 nan 0.000 0.539 190 R N 0.450 121.183 120.500 0.389 0.000 2.066 190 R HA -0.096 4.234 4.340 -0.016 0.000 0.232 190 R C 2.090 178.442 176.300 0.088 0.000 1.131 190 R CA 1.913 58.148 56.100 0.225 0.000 0.955 190 R CB -0.471 29.971 30.300 0.237 0.000 0.851 190 R HN 0.415 nan 8.270 nan 0.000 0.432 191 I N -1.918 118.662 120.570 0.017 0.000 4.057 191 I HA 0.054 4.214 4.170 -0.016 0.000 0.334 191 I C 1.629 177.605 176.117 -0.236 0.000 1.308 191 I CA -0.087 61.158 61.300 -0.092 0.000 1.125 191 I CB -0.054 37.908 38.000 -0.063 0.000 1.034 191 I HN 0.030 nan 8.210 nan 0.000 0.401 192 Y N 2.219 122.172 120.300 -0.580 0.000 2.421 192 Y HA 0.100 4.639 4.550 -0.017 0.000 0.292 192 Y C 1.642 177.219 175.900 -0.539 0.000 1.136 192 Y CA 0.773 58.357 58.100 -0.860 0.000 1.255 192 Y CB -0.851 36.598 38.460 -1.686 0.000 0.991 192 Y HN 0.079 nan 8.280 nan 0.000 0.552 193 K N 0.449 120.348 120.400 -0.835 0.000 2.374 193 K HA 0.254 4.565 4.320 -0.016 0.000 0.196 193 K C 1.602 177.971 176.600 -0.384 0.000 1.023 193 K CA 0.255 56.152 56.287 -0.651 0.000 1.103 193 K CB 0.103 32.195 32.500 -0.679 0.000 0.848 193 K HN 0.350 nan 8.250 nan 0.000 0.528 194 I N 1.870 122.253 120.570 -0.312 0.000 2.208 194 I HA -0.211 3.949 4.170 -0.016 0.000 0.245 194 I C -0.890 175.085 176.117 -0.236 0.000 1.097 194 I CA 1.294 62.465 61.300 -0.214 0.000 1.363 194 I CB -1.098 36.816 38.000 -0.143 0.000 1.051 194 I HN 0.045 nan 8.210 nan 0.000 0.413 195 P HA -0.126 nan 4.420 nan 0.000 0.222 195 P C 0.595 177.682 177.300 -0.355 0.000 1.147 195 P CA 1.243 64.022 63.100 -0.535 0.000 0.790 195 P CB -0.088 30.967 31.700 -1.076 0.000 0.780 196 D N -1.491 118.739 120.400 -0.284 0.000 2.328 196 D HA 0.137 4.768 4.640 -0.016 0.000 0.226 196 D C 1.484 177.702 176.300 -0.137 0.000 1.066 196 D CA 0.707 54.593 54.000 -0.191 0.000 0.861 196 D CB -0.546 40.134 40.800 -0.200 0.000 0.912 196 D HN 0.109 nan 8.370 nan 0.000 0.521 197 G N 0.909 109.632 108.800 -0.130 0.000 2.147 197 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.244 197 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.244 197 G C 0.338 175.180 174.900 -0.096 0.000 1.005 197 G CA 0.005 45.052 45.100 -0.089 0.000 0.713 197 G HN 0.156 nan 8.290 nan 0.000 0.515 198 K N 0.110 120.429 120.400 -0.134 0.000 2.123 198 K HA 0.562 4.873 4.320 -0.016 0.000 0.248 198 K C -2.282 174.244 176.600 -0.123 0.000 0.969 198 K CA -1.907 54.299 56.287 -0.134 0.000 0.882 198 K CB 1.317 33.710 32.500 -0.177 0.000 1.080 198 K HN 0.025 nan 8.250 nan 0.000 0.441 199 P HA 0.040 nan 4.420 nan 0.000 0.272 199 P C -0.388 176.856 177.300 -0.092 0.000 1.240 199 P CA -0.324 62.727 63.100 -0.082 0.000 0.791 199 P CB 0.436 32.096 31.700 -0.066 0.000 0.978 200 E N 1.491 121.653 120.200 -0.063 0.000 2.442 200 E HA -0.037 4.303 4.350 -0.016 0.000 0.262 200 E C -0.166 176.409 176.600 -0.041 0.000 1.004 200 E CA -0.013 56.361 56.400 -0.042 0.000 0.928 200 E CB 0.193 29.887 29.700 -0.010 0.000 0.937 200 E HN 0.300 nan 8.360 nan 0.000 0.446 201 N N 1.659 120.343 118.700 -0.027 0.000 2.458 201 N HA 0.150 4.881 4.740 -0.016 0.000 0.271 201 N C -1.032 174.456 175.510 -0.038 0.000 1.210 201 N CA -0.323 52.696 53.050 -0.052 0.000 0.978 201 N CB 1.639 40.093 38.487 -0.053 0.000 1.206 201 N HN 0.355 nan 8.380 nan 0.000 0.536 202 Q N 0.134 119.871 119.800 -0.104 0.000 2.394 202 Q HA 0.551 4.882 4.340 -0.016 0.000 0.273 202 Q C -0.948 174.948 176.000 -0.173 0.000 1.089 202 Q CA -0.741 55.031 55.803 -0.053 0.000 0.812 202 Q CB 1.734 30.445 28.738 -0.045 0.000 1.353 202 Q HN 0.474 nan 8.270 nan 0.000 0.438 203 F N 0.711 120.627 119.950 -0.057 0.000 2.425 203 F HA 0.750 5.268 4.527 -0.015 0.000 0.331 203 F C 0.908 176.600 175.800 -0.180 0.000 1.085 203 F CA -0.735 57.200 58.000 -0.107 0.000 1.028 203 F CB 1.360 40.334 39.000 -0.043 0.000 1.177 203 F HN 0.800 nan 8.300 nan 0.000 0.487 204 A N 1.754 124.478 122.820 -0.160 0.000 2.346 204 A HA 0.502 4.812 4.320 -0.016 0.000 0.252 204 A C -0.433 176.956 177.584 -0.326 0.000 1.089 204 A CA -0.393 51.373 52.037 -0.452 0.000 0.797 204 A CB -0.348 18.066 19.000 -0.977 0.000 1.047 204 A HN 0.854 nan 8.150 nan 0.000 0.494 205 F N -0.661 119.302 119.950 0.021 0.000 3.074 205 F HA -0.248 4.269 4.527 -0.016 0.000 0.289 205 F C 1.120 176.922 175.800 0.003 0.000 0.863 205 F CA 0.811 58.813 58.000 0.004 0.000 1.121 205 F CB -2.844 36.140 39.000 -0.026 0.000 1.169 205 F HN 0.899 nan 8.300 nan 0.000 0.570 206 S N -2.408 113.365 115.700 0.122 0.000 3.477 206 S HA -0.005 4.455 4.470 -0.016 0.000 0.357 206 S C 1.718 176.350 174.600 0.053 0.000 1.083 206 S CA 1.160 59.409 58.200 0.081 0.000 1.042 206 S CB -1.688 61.551 63.200 0.065 0.000 0.911 206 S HN 2.447 nan 8.310 nan 0.000 0.490 207 G N 0.191 109.028 108.800 0.061 0.000 2.179 207 G HA2 -0.350 3.601 3.960 -0.016 0.000 0.260 207 G HA3 -0.350 3.601 3.960 -0.016 0.000 0.260 207 G C -0.199 174.607 174.900 -0.157 0.000 0.977 207 G CA 0.538 45.533 45.100 -0.176 0.000 0.641 207 G HN 1.033 nan 8.290 nan 0.000 0.533 208 E N 0.750 120.961 120.200 0.017 0.000 2.414 208 E HA 0.480 4.820 4.350 -0.016 0.000 0.263 208 E C 0.704 177.300 176.600 -0.008 0.000 1.000 208 E CA 0.094 56.492 56.400 -0.003 0.000 0.914 208 E CB 0.442 30.146 29.700 0.007 0.000 0.948 208 E HN 0.854 nan 8.360 nan 0.000 0.444 209 A N 5.896 128.684 122.820 -0.054 0.000 2.310 209 A HA 0.194 4.505 4.320 -0.016 0.000 0.300 209 A C -0.094 177.426 177.584 -0.107 0.000 1.269 209 A CA -0.635 51.372 52.037 -0.050 0.000 0.909 209 A CB 0.363 19.337 19.000 -0.043 0.000 1.144 209 A HN 0.560 nan 8.150 nan 0.000 0.540 210 K N 1.776 122.057 120.400 -0.198 0.000 2.187 210 K HA 0.052 4.362 4.320 -0.016 0.000 0.247 210 K C 0.378 176.901 176.600 -0.127 0.000 1.019 210 K CA -0.215 55.883 56.287 -0.316 0.000 0.893 210 K CB 0.453 32.483 32.500 -0.784 0.000 1.025 210 K HN 0.923 nan 8.250 nan 0.000 0.500 211 N N 0.142 118.802 118.700 -0.067 0.000 2.476 211 N HA 0.017 4.747 4.740 -0.016 0.000 0.287 211 N C 0.668 176.207 175.510 0.048 0.000 1.262 211 N CA -0.307 52.744 53.050 0.002 0.000 0.980 211 N CB 0.401 38.894 38.487 0.010 0.000 1.163 211 N HN 0.494 nan 8.380 nan 0.000 0.592 212 K N -0.444 119.985 120.400 0.048 0.000 2.063 212 K HA -0.211 4.100 4.320 -0.016 0.000 0.208 212 K C 1.840 178.481 176.600 0.069 0.000 1.048 212 K CA 1.522 57.845 56.287 0.060 0.000 0.928 212 K CB -0.131 32.403 32.500 0.056 0.000 0.713 212 K HN 0.379 nan 8.250 nan 0.000 0.442 213 K N -0.192 120.247 120.400 0.064 0.000 2.026 213 K HA -0.194 4.116 4.320 -0.016 0.000 0.208 213 K C 2.064 178.693 176.600 0.048 0.000 1.048 213 K CA 1.597 57.913 56.287 0.049 0.000 0.929 213 K CB -0.918 31.605 32.500 0.038 0.000 0.713 213 K HN 0.504 nan 8.250 nan 0.000 0.439 214 Y N 0.702 120.971 120.300 -0.051 0.000 2.128 214 Y HA -0.106 4.434 4.550 -0.016 0.000 0.284 214 Y C 2.427 178.252 175.900 -0.125 0.000 1.154 214 Y CA 1.801 59.851 58.100 -0.084 0.000 1.149 214 Y CB -0.840 37.564 38.460 -0.093 0.000 0.976 214 Y HN 0.309 nan 8.280 nan 0.000 0.505 215 A N -0.007 122.899 122.820 0.142 0.000 1.877 215 A HA -0.182 4.128 4.320 -0.016 0.000 0.216 215 A C 2.288 179.839 177.584 -0.055 0.000 1.186 215 A CA 1.892 53.940 52.037 0.017 0.000 0.620 215 A CB -1.179 17.838 19.000 0.028 0.000 0.822 215 A HN 0.532 nan 8.150 nan 0.000 0.443 216 L N -0.529 120.697 121.223 0.005 0.000 2.083 216 L HA -0.203 4.128 4.340 -0.016 0.000 0.209 216 L C 2.069 178.919 176.870 -0.033 0.000 1.083 216 L CA 1.369 56.230 54.840 0.035 0.000 0.752 216 L CB -0.725 41.387 42.059 0.089 0.000 0.899 216 L HN 0.304 nan 8.230 nan 0.000 0.433 217 D N 0.203 120.542 120.400 -0.103 0.000 2.097 217 D HA -0.160 4.471 4.640 -0.016 0.000 0.195 217 D C 2.261 178.436 176.300 -0.209 0.000 0.989 217 D CA 1.140 55.043 54.000 -0.161 0.000 0.827 217 D CB 0.001 40.641 40.800 -0.267 0.000 0.966 217 D HN 0.150 nan 8.370 nan 0.000 0.456 218 I N 0.842 121.219 120.570 -0.322 0.000 2.252 218 I HA -0.177 3.983 4.170 -0.016 0.000 0.245 218 I C 2.505 178.450 176.117 -0.287 0.000 1.102 218 I CA 0.733 61.768 61.300 -0.442 0.000 1.385 218 I CB -0.867 36.610 38.000 -0.873 0.000 1.064 218 I HN 0.031 nan 8.210 nan 0.000 0.414 219 I N 1.311 121.747 120.570 -0.222 0.000 2.226 219 I HA -0.301 3.859 4.170 -0.016 0.000 0.245 219 I C 2.947 179.029 176.117 -0.059 0.000 1.100 219 I CA 1.907 63.100 61.300 -0.177 0.000 1.374 219 I CB -0.702 37.110 38.000 -0.314 0.000 1.057 219 I HN 0.208 nan 8.210 nan 0.000 0.413 220 K N 0.970 121.372 120.400 0.004 0.000 2.097 220 K HA -0.219 4.091 4.320 -0.016 0.000 0.206 220 K C 1.909 178.583 176.600 0.123 0.000 1.049 220 K CA 1.828 58.185 56.287 0.118 0.000 0.933 220 K CB -1.072 31.491 32.500 0.105 0.000 0.717 220 K HN 0.691 nan 8.250 nan 0.000 0.442 221 E N 0.760 120.981 120.200 0.036 0.000 2.285 221 E HA -0.143 4.198 4.350 -0.016 0.000 0.194 221 E C 1.961 178.605 176.600 0.074 0.000 0.997 221 E CA 1.670 58.092 56.400 0.037 0.000 0.845 221 E CB -0.262 29.424 29.700 -0.024 0.000 0.782 221 E HN 0.618 nan 8.360 nan 0.000 0.491 222 T N -2.076 112.523 114.554 0.075 0.000 3.014 222 T HA -0.094 4.246 4.350 -0.016 0.000 0.263 222 T C 1.778 176.657 174.700 0.300 0.000 1.078 222 T CA 1.055 63.241 62.100 0.144 0.000 1.135 222 T CB -0.355 68.566 68.868 0.088 0.000 0.895 222 T HN 0.238 nan 8.240 nan 0.000 0.480 223 H N 1.775 120.936 119.070 0.152 0.000 2.395 223 H HA 0.060 4.606 4.556 -0.016 0.000 0.299 223 H C 1.660 177.191 175.328 0.338 0.000 1.070 223 H CA 1.428 57.609 56.048 0.220 0.000 1.356 223 H CB -0.437 29.393 29.762 0.113 0.000 1.401 223 H HN 0.269 nan 8.280 nan 0.000 0.524 224 D N -0.627 119.884 120.400 0.185 0.000 2.103 224 D HA -0.107 4.524 4.640 -0.016 0.000 0.199 224 D C 2.312 178.691 176.300 0.132 0.000 0.978 224 D CA 1.318 55.373 54.000 0.091 0.000 0.829 224 D CB -0.289 40.566 40.800 0.091 0.000 0.981 224 D HN 0.288 nan 8.370 nan 0.000 0.464 225 S N 0.305 116.130 115.700 0.207 0.000 2.372 225 S HA -0.221 4.239 4.470 -0.016 0.000 0.227 225 S C 1.696 176.551 174.600 0.425 0.000 1.044 225 S CA 1.384 59.771 58.200 0.312 0.000 1.050 225 S CB -0.570 62.820 63.200 0.316 0.000 0.901 225 S HN 0.499 nan 8.310 nan 0.000 0.447 226 W N 2.376 123.842 121.300 0.277 0.000 2.388 226 W HA -0.024 4.629 4.660 -0.012 0.000 0.294 226 W C 1.921 178.435 176.519 -0.008 0.000 1.212 226 W CA 0.990 58.452 57.345 0.193 0.000 1.271 226 W CB -0.195 29.426 29.460 0.268 0.000 1.126 226 W HN 0.117 nan 8.180 nan 0.000 0.535 227 K N 0.021 120.413 120.400 -0.014 0.000 2.113 227 K HA -0.301 4.009 4.320 -0.016 0.000 0.208 227 K C 2.050 178.412 176.600 -0.396 0.000 1.047 227 K CA 2.328 58.439 56.287 -0.292 0.000 0.928 227 K CB -0.291 32.157 32.500 -0.086 0.000 0.716 227 K HN 0.506 nan 8.250 nan 0.000 0.446 228 Q N 0.100 119.759 119.800 -0.235 0.000 2.354 228 Q HA -0.023 4.308 4.340 -0.016 0.000 0.203 228 Q C 1.944 177.769 176.000 -0.292 0.000 0.933 228 Q CA 0.388 56.072 55.803 -0.198 0.000 0.901 228 Q CB -0.117 28.587 28.738 -0.056 0.000 1.007 228 Q HN 0.081 nan 8.270 nan 0.000 0.495 229 L N 0.747 121.716 121.223 -0.424 0.000 1.988 229 L HA -0.055 4.275 4.340 -0.016 0.000 0.207 229 L C 2.091 178.550 176.870 -0.684 0.000 1.071 229 L CA 1.549 56.022 54.840 -0.611 0.000 0.744 229 L CB -0.536 40.991 42.059 -0.886 0.000 0.893 229 L HN 0.351 nan 8.230 nan 0.000 0.433 230 I N -0.471 119.523 120.570 -0.959 0.000 2.493 230 I HA -0.124 4.037 4.170 -0.016 0.000 0.254 230 I C 2.268 178.071 176.117 -0.523 0.000 1.160 230 I CA 1.287 62.077 61.300 -0.849 0.000 1.445 230 I CB -0.411 36.916 38.000 -1.123 0.000 1.086 230 I HN 0.306 nan 8.210 nan 0.000 0.433 231 A N -0.392 122.153 122.820 -0.458 0.000 2.067 231 A HA 0.312 4.623 4.320 -0.016 0.000 0.217 231 A C 1.983 179.430 177.584 -0.229 0.000 1.156 231 A CA 0.919 52.786 52.037 -0.283 0.000 0.683 231 A CB -0.741 18.122 19.000 -0.230 0.000 0.808 231 A HN 0.698 nan 8.150 nan 0.000 0.455 232 G N -0.989 107.653 108.800 -0.262 0.000 2.163 232 G HA2 -0.209 3.741 3.960 -0.016 0.000 0.213 232 G HA3 -0.209 3.741 3.960 -0.016 0.000 0.213 232 G C 0.587 175.397 174.900 -0.150 0.000 0.991 232 G CA 0.397 45.371 45.100 -0.210 0.000 0.653 232 G HN 0.522 nan 8.290 nan 0.000 0.518 233 K N 0.677 120.995 120.400 -0.137 0.000 2.476 233 K HA 0.516 4.827 4.320 -0.016 0.000 0.196 233 K C 1.481 178.052 176.600 -0.048 0.000 1.025 233 K CA 0.630 56.868 56.287 -0.081 0.000 1.138 233 K CB 0.263 32.722 32.500 -0.070 0.000 0.860 233 K HN 0.655 nan 8.250 nan 0.000 0.515 234 S N 0.624 116.289 115.700 -0.059 0.000 2.669 234 S HA 0.457 4.917 4.470 -0.016 0.000 0.270 234 S C 1.518 176.140 174.600 0.037 0.000 1.225 234 S CA -0.030 58.184 58.200 0.024 0.000 0.991 234 S CB 0.483 63.706 63.200 0.039 0.000 0.987 234 S HN 0.204 nan 8.310 nan 0.000 0.552 235 S N -0.399 115.361 115.700 0.099 0.000 2.356 235 S HA 0.331 4.791 4.470 -0.016 0.000 0.223 235 S C 0.962 175.601 174.600 0.065 0.000 1.032 235 S CA 2.110 60.357 58.200 0.078 0.000 1.005 235 S CB -0.671 62.588 63.200 0.097 0.000 0.867 235 S HN 1.604 nan 8.310 nan 0.000 0.449 236 D N 0.378 120.838 120.400 0.100 0.000 2.318 236 D HA 0.524 5.154 4.640 -0.016 0.000 0.233 236 D C -0.094 176.249 176.300 0.071 0.000 1.348 236 D CA 0.181 54.227 54.000 0.077 0.000 0.983 236 D CB 0.156 41.015 40.800 0.097 0.000 1.416 236 D HN 0.507 nan 8.370 nan 0.000 0.558 237 S N -0.805 114.874 115.700 -0.035 0.000 2.667 237 S HA 0.477 4.937 4.470 -0.016 0.000 0.251 237 S C 0.946 175.525 174.600 -0.036 0.000 1.075 237 S CA 0.342 58.476 58.200 -0.111 0.000 1.130 237 S CB -0.516 62.544 63.200 -0.234 0.000 0.795 237 S HN 1.061 nan 8.310 nan 0.000 0.462 238 K N 0.284 120.700 120.400 0.026 0.000 2.326 238 K HA 0.609 4.919 4.320 -0.016 0.000 0.275 238 K C 1.474 178.112 176.600 0.063 0.000 1.018 238 K CA -0.114 56.196 56.287 0.038 0.000 0.962 238 K CB -0.900 31.629 32.500 0.049 0.000 0.953 238 K HN 1.254 nan 8.250 nan 0.000 0.475 239 G N 0.963 109.794 108.800 0.053 0.000 4.039 239 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.220 239 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.220 239 G C 0.552 175.494 174.900 0.069 0.000 1.391 239 G CA 0.306 45.447 45.100 0.068 0.000 0.920 239 G HN 1.000 nan 8.290 nan 0.000 0.599 240 I N 2.770 123.382 120.570 0.070 0.000 2.587 240 I HA 0.207 4.368 4.170 -0.016 0.000 0.284 240 I C 0.153 176.287 176.117 0.028 0.000 1.134 240 I CA -0.193 61.155 61.300 0.080 0.000 1.410 240 I CB 0.757 38.780 38.000 0.038 0.000 1.392 240 I HN 0.240 nan 8.210 nan 0.000 0.545 241 D N 7.171 127.618 120.400 0.078 0.000 2.312 241 D HA 0.198 4.829 4.640 -0.016 0.000 0.252 241 D C 0.262 176.612 176.300 0.083 0.000 1.150 241 D CA -0.000 54.035 54.000 0.059 0.000 0.870 241 D CB 1.324 42.175 40.800 0.085 0.000 1.153 241 D HN 0.435 nan 8.370 nan 0.000 0.457 242 L N 2.714 123.905 121.223 -0.054 0.000 2.959 242 L HA 0.126 4.456 4.340 -0.016 0.000 0.259 242 L C 0.879 177.659 176.870 -0.151 0.000 1.185 242 L CA -0.227 54.454 54.840 -0.265 0.000 0.998 242 L CB 0.470 42.274 42.059 -0.425 0.000 1.337 242 L HN 0.238 nan 8.230 nan 0.000 0.555 243 T N 2.253 116.809 114.554 0.002 0.000 2.934 243 T HA 0.117 4.457 4.350 -0.016 0.000 0.306 243 T C 0.089 174.851 174.700 0.103 0.000 1.042 243 T CA 0.446 62.563 62.100 0.030 0.000 1.145 243 T CB 0.217 69.108 68.868 0.039 0.000 0.982 243 T HN 0.543 nan 8.240 nan 0.000 0.544 244 N N -0.204 118.542 118.700 0.077 0.000 2.732 244 N HA 0.523 5.253 4.740 -0.016 0.000 0.259 244 N C -0.215 175.334 175.510 0.064 0.000 1.402 244 N CA -0.933 52.197 53.050 0.134 0.000 0.829 244 N CB 1.512 40.116 38.487 0.195 0.000 1.495 244 N HN 0.298 nan 8.380 nan 0.000 0.511 245 V N -3.486 116.478 119.914 0.084 0.000 3.337 245 V HA 0.385 4.496 4.120 -0.016 0.000 0.307 245 V C 0.485 176.694 176.094 0.191 0.000 1.505 245 V CA 0.832 63.104 62.300 -0.047 0.000 1.072 245 V CB -0.239 31.540 31.823 -0.072 0.000 0.929 245 V HN 0.972 nan 8.190 nan 0.000 0.455 246 T N -1.855 112.891 114.554 0.319 0.000 2.975 246 T HA 0.436 4.777 4.350 -0.016 0.000 0.257 246 T C 0.485 175.340 174.700 0.260 0.000 1.003 246 T CA 0.163 62.440 62.100 0.295 0.000 0.932 246 T CB -0.040 68.955 68.868 0.212 0.000 1.087 246 T HN 0.364 nan 8.240 nan 0.000 0.512 247 L N 2.202 123.591 121.223 0.276 0.000 2.504 247 L HA 0.420 4.751 4.340 -0.016 0.000 0.249 247 L C -2.131 174.603 176.870 -0.228 0.000 1.120 247 L CA -2.286 52.601 54.840 0.079 0.000 0.997 247 L CB 1.300 43.438 42.059 0.132 0.000 1.349 247 L HN -0.081 nan 8.230 nan 0.000 0.439 248 P HA -0.155 nan 4.420 nan 0.000 0.223 248 P C 0.560 177.442 177.300 -0.697 0.000 1.144 248 P CA 1.136 63.487 63.100 -1.248 0.000 0.783 248 P CB 0.227 31.538 31.700 -0.650 0.000 0.771 249 D N -0.910 119.286 120.400 -0.340 0.000 2.755 249 D HA 0.061 4.691 4.640 -0.016 0.000 0.257 249 D C -0.365 175.856 176.300 -0.131 0.000 1.291 249 D CA -0.110 53.776 54.000 -0.191 0.000 0.836 249 D CB -0.241 40.478 40.800 -0.135 0.000 1.059 249 D HN 0.038 nan 8.370 nan 0.000 0.486 250 T N -2.800 111.685 114.554 -0.114 0.000 2.918 250 T HA 0.421 4.762 4.350 -0.016 0.000 0.286 250 T C -1.734 172.944 174.700 -0.037 0.000 1.026 250 T CA -1.752 60.300 62.100 -0.080 0.000 1.031 250 T CB 1.723 70.549 68.868 -0.070 0.000 1.046 250 T HN -0.289 nan 8.240 nan 0.000 0.479 251 P HA -0.070 nan 4.420 nan 0.000 0.216 251 P C 1.266 178.558 177.300 -0.013 0.000 1.150 251 P CA 1.185 64.257 63.100 -0.046 0.000 0.843 251 P CB -0.186 31.465 31.700 -0.083 0.000 0.787 252 T N -6.550 107.992 114.554 -0.021 0.000 3.134 252 T HA 0.101 4.441 4.350 -0.016 0.000 0.260 252 T C 0.255 174.982 174.700 0.045 0.000 1.027 252 T CA -0.579 61.511 62.100 -0.018 0.000 0.913 252 T CB -1.064 67.754 68.868 -0.084 0.000 1.046 252 T HN -0.086 nan 8.240 nan 0.000 0.553 253 Y N 2.794 123.066 120.300 -0.046 0.000 2.721 253 Y HA 0.340 4.878 4.550 -0.020 0.000 0.329 253 Y C 0.340 176.234 175.900 -0.011 0.000 1.211 253 Y CA -0.027 58.062 58.100 -0.018 0.000 1.512 253 Y CB 0.246 38.696 38.460 -0.016 0.000 1.249 253 Y HN 0.245 nan 8.280 nan 0.000 0.549 254 S N 6.177 121.652 115.700 -0.375 0.000 2.397 254 S HA 0.255 4.715 4.470 -0.016 0.000 0.190 254 S C 0.318 174.700 174.600 -0.363 0.000 1.100 254 S CA -0.832 57.199 58.200 -0.281 0.000 1.150 254 S CB 0.228 63.357 63.200 -0.118 0.000 1.302 254 S HN 0.858 nan 8.310 nan 0.000 0.417 255 K N 1.853 121.949 120.400 -0.506 0.000 2.152 255 K HA -0.087 4.224 4.320 -0.016 0.000 0.206 255 K C 2.186 178.680 176.600 -0.177 0.000 1.048 255 K CA 1.503 57.580 56.287 -0.350 0.000 0.933 255 K CB -0.165 32.183 32.500 -0.253 0.000 0.721 255 K HN 0.631 nan 8.250 nan 0.000 0.447 256 A N 1.562 124.297 122.820 -0.141 0.000 2.070 256 A HA -0.117 4.194 4.320 -0.016 0.000 0.220 256 A C 2.351 179.887 177.584 -0.079 0.000 1.159 256 A CA 1.632 53.617 52.037 -0.088 0.000 0.656 256 A CB -0.620 18.340 19.000 -0.068 0.000 0.800 256 A HN 0.339 nan 8.150 nan 0.000 0.453 257 A N -0.697 122.070 122.820 -0.087 0.000 1.917 257 A HA -0.164 4.146 4.320 -0.016 0.000 0.219 257 A C 2.439 179.982 177.584 -0.068 0.000 1.182 257 A CA 2.152 54.152 52.037 -0.062 0.000 0.633 257 A CB -1.020 17.953 19.000 -0.044 0.000 0.819 257 A HN 0.474 nan 8.150 nan 0.000 0.448 258 S N -0.399 115.258 115.700 -0.072 0.000 2.365 258 S HA -0.186 4.274 4.470 -0.016 0.000 0.225 258 S C 1.598 176.144 174.600 -0.089 0.000 1.039 258 S CA 1.716 59.872 58.200 -0.072 0.000 1.033 258 S CB -0.453 62.715 63.200 -0.053 0.000 0.887 258 S HN 0.637 nan 8.310 nan 0.000 0.447 259 D N 0.820 121.175 120.400 -0.075 0.000 2.277 259 D HA 0.106 4.737 4.640 -0.016 0.000 0.208 259 D C 1.842 178.097 176.300 -0.075 0.000 0.962 259 D CA 0.865 54.824 54.000 -0.067 0.000 0.865 259 D CB -0.303 40.466 40.800 -0.051 0.000 0.939 259 D HN 0.446 nan 8.370 nan 0.000 0.510 260 A N 0.681 123.454 122.820 -0.078 0.000 2.168 260 A HA -0.013 4.298 4.320 -0.016 0.000 0.215 260 A C 1.021 178.542 177.584 -0.106 0.000 1.152 260 A CA 0.117 52.111 52.037 -0.072 0.000 0.716 260 A CB -0.144 18.823 19.000 -0.054 0.000 0.794 260 A HN 0.040 nan 8.150 nan 0.000 0.465 261 I N 1.200 121.667 120.570 -0.172 0.000 2.496 261 I HA 0.192 4.352 4.170 -0.016 0.000 0.285 261 I C -2.203 173.793 176.117 -0.201 0.000 1.080 261 I CA -2.740 58.386 61.300 -0.291 0.000 1.404 261 I CB -0.122 37.545 38.000 -0.554 0.000 1.403 261 I HN 0.006 nan 8.210 nan 0.000 0.539 262 P HA 0.150 nan 4.420 nan 0.000 0.269 262 P C -2.392 174.858 177.300 -0.082 0.000 1.217 262 P CA -0.722 62.328 63.100 -0.083 0.000 0.783 262 P CB -0.365 31.314 31.700 -0.036 0.000 0.898 263 P HA 0.075 nan 4.420 nan 0.000 0.272 263 P C -0.726 176.571 177.300 -0.005 0.000 1.230 263 P CA -0.261 62.823 63.100 -0.027 0.000 0.788 263 P CB 0.300 31.991 31.700 -0.015 0.000 0.949 264 A N 2.444 125.268 122.820 0.007 0.000 2.563 264 A HA 0.120 4.431 4.320 -0.016 0.000 0.256 264 A C 0.637 178.240 177.584 0.032 0.000 1.056 264 A CA 0.425 52.479 52.037 0.028 0.000 0.775 264 A CB -1.059 17.959 19.000 0.029 0.000 0.973 264 A HN 0.479 nan 8.150 nan 0.000 0.516 265 S N 2.286 118.013 115.700 0.045 0.000 2.580 265 S HA 0.403 4.864 4.470 -0.016 0.000 0.274 265 S C 0.092 174.723 174.600 0.051 0.000 1.329 265 S CA -0.488 57.740 58.200 0.047 0.000 1.036 265 S CB 0.751 63.986 63.200 0.059 0.000 0.919 265 S HN 0.539 nan 8.310 nan 0.000 0.515 266 L N 3.246 124.496 121.223 0.044 0.000 2.504 266 L HA 0.393 4.724 4.340 -0.016 0.000 0.249 266 L C -0.158 176.740 176.870 0.045 0.000 1.120 266 L CA 0.227 55.092 54.840 0.042 0.000 0.997 266 L CB -0.273 41.804 42.059 0.031 0.000 1.349 266 L HN 0.600 nan 8.230 nan 0.000 0.439 267 K N 1.165 121.601 120.400 0.059 0.000 2.324 267 K HA 0.669 4.980 4.320 -0.016 0.000 0.253 267 K C -0.061 176.574 176.600 0.057 0.000 0.932 267 K CA -0.545 55.777 56.287 0.058 0.000 0.799 267 K CB 2.921 35.460 32.500 0.066 0.000 1.154 267 K HN 0.424 nan 8.250 nan 0.000 0.425 268 A N 2.302 125.148 122.820 0.042 0.000 2.425 268 A HA 0.088 4.399 4.320 -0.016 0.000 0.242 268 A C -0.429 177.175 177.584 0.033 0.000 1.077 268 A CA -0.227 51.831 52.037 0.035 0.000 0.781 268 A CB 0.068 19.084 19.000 0.026 0.000 1.020 268 A HN 0.679 nan 8.150 nan 0.000 0.494 269 D N 0.898 121.311 120.400 0.022 0.000 2.493 269 D HA 0.379 5.010 4.640 -0.016 0.000 0.240 269 D C 0.651 176.957 176.300 0.010 0.000 1.142 269 D CA 1.243 55.245 54.000 0.004 0.000 0.872 269 D CB 0.663 41.462 40.800 -0.002 0.000 1.173 269 D HN 0.733 nan 8.370 nan 0.000 0.467 270 A N 4.086 126.911 122.820 0.008 0.000 2.386 270 A HA 0.442 4.752 4.320 -0.016 0.000 0.248 270 A C -2.032 175.564 177.584 0.020 0.000 1.082 270 A CA -1.015 51.034 52.037 0.020 0.000 0.789 270 A CB -0.066 18.953 19.000 0.030 0.000 1.025 270 A HN 0.404 nan 8.150 nan 0.000 0.490 271 P HA 0.329 nan 4.420 nan 0.000 0.272 271 P C -0.801 176.502 177.300 0.006 0.000 1.230 271 P CA 0.133 63.237 63.100 0.007 0.000 0.788 271 P CB 0.563 32.264 31.700 0.002 0.000 0.949 272 I N 0.837 121.391 120.570 -0.027 0.000 2.412 272 I HA 0.187 4.347 4.170 -0.016 0.000 0.296 272 I C 0.725 176.761 176.117 -0.136 0.000 0.987 272 I CA -0.772 60.468 61.300 -0.101 0.000 1.180 272 I CB 1.143 39.046 38.000 -0.163 0.000 1.340 272 I HN 0.321 nan 8.210 nan 0.000 0.455 273 D N 4.386 124.685 120.400 -0.169 0.000 2.533 273 D HA 0.012 4.642 4.640 -0.016 0.000 0.236 273 D C 1.321 177.543 176.300 -0.130 0.000 1.137 273 D CA 0.602 54.529 54.000 -0.122 0.000 0.867 273 D CB 1.054 41.791 40.800 -0.104 0.000 1.170 273 D HN 0.635 nan 8.370 nan 0.000 0.474 274 K N 2.034 122.389 120.400 -0.076 0.000 2.281 274 K HA -0.180 4.130 4.320 -0.016 0.000 0.203 274 K C 2.062 178.629 176.600 -0.055 0.000 1.046 274 K CA 1.855 58.106 56.287 -0.061 0.000 0.938 274 K CB -1.125 31.351 32.500 -0.040 0.000 0.737 274 K HN 0.626 nan 8.250 nan 0.000 0.458 275 S N 0.867 116.537 115.700 -0.050 0.000 2.400 275 S HA -0.132 4.328 4.470 -0.016 0.000 0.232 275 S C 1.906 176.505 174.600 -0.001 0.000 1.025 275 S CA 1.326 59.517 58.200 -0.014 0.000 0.993 275 S CB -0.336 62.868 63.200 0.007 0.000 0.808 275 S HN 0.421 nan 8.310 nan 0.000 0.478 276 I N 2.990 123.511 120.570 -0.082 0.000 2.756 276 I HA -0.075 4.085 4.170 -0.016 0.000 0.262 276 I C 1.504 177.623 176.117 0.003 0.000 1.225 276 I CA 0.732 61.986 61.300 -0.077 0.000 1.472 276 I CB -1.572 36.237 38.000 -0.318 0.000 1.094 276 I HN 0.228 nan 8.210 nan 0.000 0.454 277 D N 1.087 121.473 120.400 -0.023 0.000 2.218 277 D HA -0.154 4.477 4.640 -0.016 0.000 0.204 277 D C 1.350 177.641 176.300 -0.016 0.000 0.976 277 D CA 0.694 54.672 54.000 -0.037 0.000 0.853 277 D CB -0.139 40.625 40.800 -0.060 0.000 0.939 277 D HN 0.314 nan 8.370 nan 0.000 0.481 278 K N 0.415 120.840 120.400 0.041 0.000 2.489 278 K HA -0.087 4.223 4.320 -0.016 0.000 0.278 278 K C -0.559 176.137 176.600 0.159 0.000 1.000 278 K CA -0.178 56.128 56.287 0.031 0.000 1.012 278 K CB 0.410 32.859 32.500 -0.085 0.000 0.903 278 K HN -0.076 nan 8.250 nan 0.000 0.485 279 W N 5.920 127.194 121.300 -0.043 0.000 2.316 279 W HA 0.269 4.919 4.660 -0.017 0.000 0.308 279 W C -1.104 175.323 176.519 -0.153 0.000 1.106 279 W CA -1.126 56.203 57.345 -0.027 0.000 1.262 279 W CB 0.092 29.537 29.460 -0.025 0.000 1.233 279 W HN 0.421 nan 8.180 nan 0.000 0.447 280 F N 5.106 125.133 119.950 0.128 0.000 2.408 280 F HA 0.317 4.835 4.527 -0.015 0.000 0.344 280 F C -0.199 175.459 175.800 -0.237 0.000 1.112 280 F CA -0.513 57.508 58.000 0.034 0.000 1.096 280 F CB 0.517 39.544 39.000 0.045 0.000 1.129 280 F HN -0.024 nan 8.300 nan 0.000 0.486 281 F N 5.742 125.739 119.950 0.079 0.000 2.308 281 F HA 0.502 5.019 4.527 -0.015 0.000 0.370 281 F C 0.336 176.161 175.800 0.042 0.000 1.100 281 F CA -0.695 57.288 58.000 -0.028 0.000 1.108 281 F CB 0.394 39.273 39.000 -0.202 0.000 1.293 281 F HN 0.210 nan 8.300 nan 0.000 0.478 282 I N 0.000 120.653 120.570 0.138 0.000 2.984 282 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 282 I CA 0.000 61.364 61.300 0.106 0.000 1.566 282 I CB 0.000 38.050 38.000 0.084 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494