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 2ik1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNFGAFPQTW DATA SEQUENCE EDPNXXXXXX XXXGDNDPID 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 0.000 174.568 174.700 -0.220 0.000 1.109 1 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 2 Y N 2.535 122.866 120.300 0.052 0.000 2.320 2 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 2 Y C 1.337 177.288 175.900 0.085 0.000 1.055 2 Y CA -0.534 57.604 58.100 0.063 0.000 1.143 2 Y CB 1.456 39.952 38.460 0.059 0.000 1.193 2 Y HN 0.842 nan 8.280 nan 0.000 0.477 3 T N -2.014 112.697 114.554 0.262 0.000 2.693 3 T HA 0.815 5.165 4.350 -0.001 0.000 0.278 3 T C -0.268 174.547 174.700 0.192 0.000 0.994 3 T CA -0.895 61.321 62.100 0.195 0.000 1.033 3 T CB 1.628 70.565 68.868 0.115 0.000 1.342 3 T HN 0.517 nan 8.240 nan 0.000 0.538 4 T N -1.362 113.285 114.554 0.155 0.000 2.907 4 T HA 0.703 5.053 4.350 -0.001 0.000 0.292 4 T C -0.828 173.936 174.700 0.108 0.000 1.043 4 T CA -1.026 61.160 62.100 0.142 0.000 1.003 4 T CB 1.956 70.923 68.868 0.165 0.000 1.084 4 T HN 0.919 nan 8.240 nan 0.000 0.483 5 R N 1.584 122.156 120.500 0.120 0.000 2.451 5 R HA 0.383 4.722 4.340 -0.001 0.000 0.307 5 R C -0.883 175.491 176.300 0.123 0.000 0.965 5 R CA -0.545 55.619 56.100 0.108 0.000 0.865 5 R CB 1.532 31.887 30.300 0.092 0.000 1.174 5 R HN 0.851 nan 8.270 nan 0.000 0.455 6 Q N 5.593 125.445 119.800 0.087 0.000 2.278 6 Q HA 0.296 4.636 4.340 -0.001 0.000 0.257 6 Q C -0.710 175.342 176.000 0.085 0.000 0.928 6 Q CA -0.770 55.071 55.803 0.064 0.000 0.932 6 Q CB 1.022 29.825 28.738 0.108 0.000 1.221 6 Q HN 0.479 nan 8.270 nan 0.000 0.434 7 I N 3.074 123.690 120.570 0.076 0.000 2.437 7 I HA 0.562 4.732 4.170 -0.001 0.000 0.298 7 I C 0.938 177.122 176.117 0.111 0.000 0.984 7 I CA 0.387 61.745 61.300 0.097 0.000 1.214 7 I CB 0.398 38.480 38.000 0.137 0.000 1.365 7 I HN 0.906 nan 8.210 nan 0.000 0.469 8 G N 4.025 112.896 108.800 0.118 0.000 2.855 8 G HA2 0.120 4.079 3.960 -0.001 0.000 0.352 8 G HA3 0.120 4.079 3.960 -0.001 0.000 0.352 8 G C -0.323 174.686 174.900 0.181 0.000 1.415 8 G CA -0.310 44.875 45.100 0.143 0.000 0.871 8 G HN 1.095 nan 8.290 nan 0.000 0.543 9 A N 0.140 123.045 122.820 0.143 0.000 2.331 9 A HA 0.679 4.999 4.320 -0.001 0.000 0.283 9 A C 0.765 178.382 177.584 0.055 0.000 1.142 9 A CA 0.594 52.691 52.037 0.100 0.000 0.812 9 A CB 0.697 19.729 19.000 0.053 0.000 1.074 9 A HN 1.063 nan 8.150 nan 0.000 0.497 10 K N 1.333 121.682 120.400 -0.085 0.000 2.469 10 K HA -0.011 4.308 4.320 -0.001 0.000 0.274 10 K C 0.030 176.446 176.600 -0.308 0.000 0.983 10 K CA 0.995 56.962 56.287 -0.532 0.000 0.974 10 K CB -0.153 32.087 32.500 -0.435 0.000 0.913 10 K HN 0.845 nan 8.250 nan 0.000 0.493 11 N N 0.204 118.675 118.700 -0.381 0.000 2.747 11 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 11 N C -1.082 174.422 175.510 -0.010 0.000 1.107 11 N CA 0.984 53.974 53.050 -0.101 0.000 0.707 11 N CB -1.348 37.160 38.487 0.036 0.000 1.054 11 N HN 0.791 nan 8.380 nan 0.000 0.555 12 T N -3.866 110.678 114.554 -0.016 0.000 2.864 12 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 12 T C 0.904 175.645 174.700 0.068 0.000 1.082 12 T CA -1.083 61.044 62.100 0.045 0.000 1.009 12 T CB 1.504 70.407 68.868 0.058 0.000 1.234 12 T HN 0.021 nan 8.240 nan 0.000 0.526 13 L N 0.034 121.293 121.223 0.061 0.000 2.275 13 L HA 0.036 4.375 4.340 -0.001 0.000 0.215 13 L C 2.244 179.158 176.870 0.073 0.000 1.119 13 L CA 1.220 56.094 54.840 0.056 0.000 0.790 13 L CB -0.452 41.632 42.059 0.043 0.000 0.919 13 L HN 0.716 nan 8.230 nan 0.000 0.443 14 E N -1.386 118.869 120.200 0.091 0.000 2.442 14 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 14 E C 0.029 176.707 176.600 0.131 0.000 1.030 14 E CA -0.071 56.385 56.400 0.094 0.000 0.869 14 E CB -0.010 29.742 29.700 0.086 0.000 0.857 14 E HN 0.265 nan 8.360 nan 0.000 0.505 15 Y N 2.385 122.689 120.300 0.008 0.000 2.526 15 Y HA 0.074 4.624 4.550 0.000 0.000 0.330 15 Y C -0.319 175.568 175.900 -0.022 0.000 1.156 15 Y CA 0.019 58.121 58.100 0.002 0.000 1.419 15 Y CB 0.264 38.720 38.460 -0.007 0.000 1.250 15 Y HN -0.262 nan 8.280 nan 0.000 0.540 16 K N 4.952 125.099 120.400 -0.422 0.000 2.523 16 K HA 0.612 4.931 4.320 -0.001 0.000 0.257 16 K C -1.866 174.380 176.600 -0.591 0.000 0.932 16 K CA -1.081 54.900 56.287 -0.511 0.000 0.812 16 K CB 2.523 34.853 32.500 -0.283 0.000 1.326 16 K HN 0.351 nan 8.250 nan 0.000 0.433 17 V N 3.128 122.675 119.914 -0.612 0.000 2.444 17 V HA 0.376 4.495 4.120 -0.001 0.000 0.294 17 V C -1.323 174.571 176.094 -0.333 0.000 1.022 17 V CA -0.816 61.272 62.300 -0.353 0.000 0.850 17 V CB 0.789 32.439 31.823 -0.288 0.000 0.992 17 V HN 0.591 nan 8.190 nan 0.000 0.426 18 Y N 4.023 124.274 120.300 -0.081 0.000 2.387 18 Y HA 0.590 5.138 4.550 -0.005 0.000 0.330 18 Y C 0.464 176.358 175.900 -0.010 0.000 1.133 18 Y CA -0.791 57.285 58.100 -0.040 0.000 1.152 18 Y CB 1.393 39.840 38.460 -0.021 0.000 1.215 18 Y HN 0.434 nan 8.280 nan 0.000 0.466 19 I N 2.805 123.459 120.570 0.139 0.000 2.395 19 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 19 I C -0.276 175.941 176.117 0.166 0.000 1.023 19 I CA -0.235 61.131 61.300 0.110 0.000 1.350 19 I CB 0.782 38.782 38.000 0.000 0.000 1.409 19 I HN 0.583 nan 8.210 nan 0.000 0.507 20 E N 5.865 126.176 120.200 0.185 0.000 2.191 20 E HA 0.358 4.708 4.350 -0.001 0.000 0.274 20 E C -0.736 176.019 176.600 0.257 0.000 0.948 20 E CA -0.939 55.565 56.400 0.174 0.000 0.802 20 E CB 2.200 31.971 29.700 0.118 0.000 1.137 20 E HN 0.345 nan 8.360 nan 0.000 0.397 21 K N 2.752 123.271 120.400 0.198 0.000 2.307 21 K HA 0.091 4.410 4.320 -0.001 0.000 0.263 21 K C -1.019 175.596 176.600 0.024 0.000 0.973 21 K CA -0.451 55.898 56.287 0.104 0.000 0.846 21 K CB 0.662 33.234 32.500 0.119 0.000 1.100 21 K HN 0.411 nan 8.250 nan 0.000 0.438 22 D N 3.872 124.260 120.400 -0.020 0.000 2.686 22 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 22 D C 0.705 177.011 176.300 0.009 0.000 1.160 22 D CA 1.753 55.745 54.000 -0.014 0.000 0.645 22 D CB -1.180 39.605 40.800 -0.026 0.000 1.039 22 D HN 1.097 nan 8.370 nan 0.000 0.423 23 G N -0.736 108.079 108.800 0.026 0.000 2.205 23 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.261 23 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.261 23 G C 0.274 175.187 174.900 0.021 0.000 0.980 23 G CA 0.658 45.773 45.100 0.024 0.000 0.632 23 G HN 0.495 nan 8.290 nan 0.000 0.533 24 K N 1.262 121.680 120.400 0.029 0.000 2.274 24 K HA 0.495 4.814 4.320 -0.001 0.000 0.262 24 K C -2.712 173.911 176.600 0.039 0.000 0.961 24 K CA -2.193 54.105 56.287 0.018 0.000 0.833 24 K CB 2.202 34.711 32.500 0.015 0.000 1.102 24 K HN -0.034 nan 8.250 nan 0.000 0.436 25 P HA -0.078 nan 4.420 nan 0.000 0.265 25 P C -0.728 176.614 177.300 0.069 0.000 1.193 25 P CA -0.289 62.830 63.100 0.031 0.000 0.765 25 P CB 0.629 32.270 31.700 -0.098 0.000 0.823 26 V N -0.027 119.962 119.914 0.125 0.000 3.126 26 V HA 0.640 4.759 4.120 -0.001 0.000 0.314 26 V C -0.110 176.074 176.094 0.151 0.000 1.138 26 V CA -1.099 61.283 62.300 0.136 0.000 1.034 26 V CB 1.854 33.775 31.823 0.164 0.000 1.075 26 V HN 0.411 nan 8.190 nan 0.000 0.442 27 S N 1.037 116.828 115.700 0.152 0.000 2.488 27 S HA 0.496 4.966 4.470 -0.001 0.000 0.278 27 S C 1.301 175.945 174.600 0.072 0.000 1.259 27 S CA 0.093 58.376 58.200 0.139 0.000 1.061 27 S CB 0.663 63.981 63.200 0.196 0.000 0.910 27 S HN 1.715 nan 8.310 nan 0.000 0.491 28 A N 5.484 128.320 122.820 0.027 0.000 2.067 28 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 28 A C 1.617 179.188 177.584 -0.023 0.000 1.158 28 A CA 0.818 52.832 52.037 -0.038 0.000 0.661 28 A CB -0.562 18.390 19.000 -0.080 0.000 0.801 28 A HN 0.960 nan 8.150 nan 0.000 0.452 29 F N -1.385 118.409 119.950 -0.261 0.000 2.220 29 F HA -0.061 4.461 4.527 -0.009 0.000 0.290 29 F C 2.448 178.044 175.800 -0.339 0.000 1.080 29 F CA 0.951 58.715 58.000 -0.394 0.000 1.318 29 F CB 0.229 38.845 39.000 -0.640 0.000 1.063 29 F HN 0.325 nan 8.300 nan 0.000 0.498 30 H N -1.392 117.789 119.070 0.185 0.000 2.604 30 H HA 0.104 4.656 4.556 -0.006 0.000 0.273 30 H C 0.821 176.249 175.328 0.167 0.000 0.971 30 H CA 0.488 56.660 56.048 0.207 0.000 1.249 30 H CB -0.117 29.785 29.762 0.233 0.000 1.449 30 H HN 0.286 nan 8.280 nan 0.000 0.512 31 D N 0.561 121.087 120.400 0.209 0.000 2.367 31 D HA 0.055 4.695 4.640 -0.001 0.000 0.207 31 D C 0.550 176.923 176.300 0.122 0.000 1.034 31 D CA 0.170 54.283 54.000 0.189 0.000 0.861 31 D CB 1.098 42.015 40.800 0.195 0.000 0.943 31 D HN 0.143 nan 8.370 nan 0.000 0.515 32 I N 3.199 123.781 120.570 0.019 0.000 2.337 32 I HA 0.196 4.366 4.170 -0.001 0.000 0.291 32 I C -2.259 173.829 176.117 -0.048 0.000 1.046 32 I CA -2.633 58.639 61.300 -0.045 0.000 1.324 32 I CB 0.309 38.188 38.000 -0.203 0.000 1.409 32 I HN -0.383 nan 8.210 nan 0.000 0.494 33 P HA -0.017 nan 4.420 nan 0.000 0.265 33 P C 0.897 178.127 177.300 -0.115 0.000 1.193 33 P CA -0.221 62.873 63.100 -0.011 0.000 0.765 33 P CB 0.789 32.531 31.700 0.070 0.000 0.823 34 L N 4.328 125.401 121.223 -0.251 0.000 2.046 34 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 34 L C 0.223 176.820 176.870 -0.456 0.000 1.077 34 L CA 1.767 56.329 54.840 -0.463 0.000 0.747 34 L CB -0.973 40.563 42.059 -0.873 0.000 0.896 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 Y N -0.878 119.309 120.300 -0.189 0.000 2.326 35 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 35 Y C 1.148 176.965 175.900 -0.138 0.000 1.023 35 Y CA -0.214 57.748 58.100 -0.231 0.000 1.143 35 Y CB 1.135 39.441 38.460 -0.256 0.000 1.183 35 Y HN 0.056 nan 8.280 nan 0.000 0.485 36 A N 1.542 124.366 122.820 0.007 0.000 1.975 36 A HA -0.019 4.300 4.320 -0.001 0.000 0.215 36 A C 0.247 177.824 177.584 -0.013 0.000 1.170 36 A CA 1.390 53.435 52.037 0.013 0.000 0.656 36 A CB 0.071 19.075 19.000 0.007 0.000 0.821 36 A HN 0.641 nan 8.150 nan 0.000 0.449 37 D N -1.470 118.897 120.400 -0.056 0.000 2.323 37 D HA 0.215 4.854 4.640 -0.001 0.000 0.242 37 D C 0.435 176.620 176.300 -0.192 0.000 1.347 37 D CA -0.389 53.550 54.000 -0.101 0.000 0.988 37 D CB 0.842 41.585 40.800 -0.094 0.000 1.314 37 D HN 0.105 nan 8.370 nan 0.000 0.564 38 K N 1.811 122.046 120.400 -0.276 0.000 2.057 38 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 38 K C 1.915 178.240 176.600 -0.458 0.000 1.049 38 K CA 2.121 58.023 56.287 -0.643 0.000 0.931 38 K CB 0.234 32.295 32.500 -0.731 0.000 0.714 38 K HN 0.391 nan 8.250 nan 0.000 0.440 39 E N 1.077 121.110 120.200 -0.279 0.000 2.118 39 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 39 E C 1.335 177.831 176.600 -0.175 0.000 0.992 39 E CA 1.782 58.062 56.400 -0.199 0.000 0.804 39 E CB -0.610 29.009 29.700 -0.135 0.000 0.741 39 E HN 0.423 nan 8.360 nan 0.000 0.458 40 N N 0.612 119.209 118.700 -0.173 0.000 2.251 40 N HA 0.010 4.749 4.740 -0.001 0.000 0.217 40 N C -0.406 174.997 175.510 -0.178 0.000 1.124 40 N CA 0.273 53.239 53.050 -0.139 0.000 0.843 40 N CB 0.641 39.067 38.487 -0.102 0.000 1.024 40 N HN 0.329 nan 8.380 nan 0.000 0.501 41 N N 1.011 119.549 118.700 -0.270 0.000 2.727 41 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 41 N C -0.770 174.386 175.510 -0.589 0.000 1.048 41 N CA 0.709 53.505 53.050 -0.425 0.000 0.714 41 N CB -0.960 37.407 38.487 -0.200 0.000 0.959 41 N HN 0.283 nan 8.380 nan 0.000 0.544 42 I N 0.930 121.241 120.570 -0.431 0.000 2.325 42 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 42 I C 0.803 176.667 176.117 -0.421 0.000 1.019 42 I CA -0.298 60.809 61.300 -0.320 0.000 1.302 42 I CB -0.315 37.605 38.000 -0.133 0.000 1.401 42 I HN -0.109 nan 8.210 nan 0.000 0.485 43 F N 4.400 124.272 119.950 -0.131 0.000 2.425 43 F HA 0.398 4.925 4.527 -0.001 0.000 0.331 43 F C 0.942 176.652 175.800 -0.150 0.000 1.085 43 F CA -0.729 57.079 58.000 -0.320 0.000 1.028 43 F CB 0.800 39.354 39.000 -0.744 0.000 1.177 43 F HN 0.351 nan 8.300 nan 0.000 0.487 44 N N 2.909 121.630 118.700 0.035 0.000 2.444 44 N HA 0.231 4.971 4.740 -0.001 0.000 0.271 44 N C -0.769 174.836 175.510 0.158 0.000 1.069 44 N CA -0.140 52.945 53.050 0.058 0.000 0.965 44 N CB 1.402 39.883 38.487 -0.009 0.000 1.092 44 N HN 0.632 nan 8.380 nan 0.000 0.476 45 M N 2.609 122.296 119.600 0.145 0.000 2.268 45 M HA 0.291 4.771 4.480 -0.001 0.000 0.344 45 M C -1.187 175.074 176.300 -0.065 0.000 1.106 45 M CA -0.792 54.563 55.300 0.092 0.000 1.010 45 M CB 1.093 33.697 32.600 0.006 0.000 1.649 45 M HN 0.036 nan 8.290 nan 0.000 0.443 46 V N 5.999 125.847 119.914 -0.109 0.000 2.385 46 V HA 0.224 4.343 4.120 -0.001 0.000 0.269 46 V C -0.096 175.890 176.094 -0.179 0.000 1.043 46 V CA -0.622 61.581 62.300 -0.161 0.000 0.906 46 V CB 1.029 32.757 31.823 -0.159 0.000 0.995 46 V HN 0.659 nan 8.190 nan 0.000 0.467 47 V N 5.473 125.268 119.914 -0.198 0.000 2.530 47 V HA 0.208 4.328 4.120 -0.001 0.000 0.282 47 V C 0.886 176.881 176.094 -0.165 0.000 1.048 47 V CA 0.028 62.212 62.300 -0.194 0.000 0.997 47 V CB 1.181 32.861 31.823 -0.237 0.000 0.987 47 V HN 0.985 nan 8.190 nan 0.000 0.477 48 E N 3.809 123.923 120.200 -0.143 0.000 2.175 48 E HA 0.325 4.674 4.350 -0.001 0.000 0.195 48 E C -0.127 176.390 176.600 -0.137 0.000 0.934 48 E CA 0.419 56.740 56.400 -0.132 0.000 0.870 48 E CB 0.579 30.200 29.700 -0.132 0.000 0.838 48 E HN 0.580 nan 8.360 nan 0.000 0.474 49 I N 2.397 122.859 120.570 -0.180 0.000 2.439 49 I HA 0.285 4.454 4.170 -0.001 0.000 0.285 49 I C -2.618 173.387 176.117 -0.187 0.000 1.021 49 I CA -2.715 58.425 61.300 -0.267 0.000 1.091 49 I CB 2.055 39.675 38.000 -0.632 0.000 1.242 49 I HN -0.227 nan 8.210 nan 0.000 0.439 50 P HA 0.111 nan 4.420 nan 0.000 0.271 50 P C -0.430 176.797 177.300 -0.122 0.000 1.216 50 P CA -0.442 62.605 63.100 -0.089 0.000 0.776 50 P CB 0.531 32.220 31.700 -0.019 0.000 0.881 51 R N 3.198 123.587 120.500 -0.184 0.000 2.583 51 R HA -0.098 4.241 4.340 -0.001 0.000 0.274 51 R C -0.018 176.155 176.300 -0.212 0.000 0.998 51 R CA 0.491 56.374 56.100 -0.362 0.000 1.081 51 R CB -0.247 29.617 30.300 -0.727 0.000 0.940 51 R HN 0.551 nan 8.270 nan 0.000 0.413 52 W N 0.633 121.861 121.300 -0.121 0.000 2.829 52 W HA -0.254 4.406 4.660 -0.000 0.000 0.293 52 W C 0.095 176.390 176.519 -0.374 0.000 1.133 52 W CA 0.971 58.133 57.345 -0.306 0.000 0.572 52 W CB -2.858 26.453 29.460 -0.248 0.000 2.175 52 W HN 0.714 nan 8.180 nan 0.000 1.311 53 T N -2.461 112.103 114.554 0.017 0.000 2.923 53 T HA 0.586 4.936 4.350 -0.001 0.000 0.281 53 T C 1.040 175.847 174.700 0.178 0.000 0.995 53 T CA -0.059 62.070 62.100 0.050 0.000 0.985 53 T CB 2.159 71.053 68.868 0.042 0.000 1.114 53 T HN 0.008 nan 8.240 nan 0.000 0.548 54 N N -0.434 118.410 118.700 0.241 0.000 2.419 54 N HA 0.201 4.940 4.740 -0.001 0.000 0.216 54 N C 0.603 176.377 175.510 0.440 0.000 1.118 54 N CA -0.031 53.242 53.050 0.372 0.000 0.850 54 N CB 0.428 39.123 38.487 0.346 0.000 1.292 54 N HN 0.850 nan 8.380 nan 0.000 0.467 55 A N 1.971 124.978 122.820 0.311 0.000 2.524 55 A HA 0.026 4.346 4.320 -0.001 0.000 0.250 55 A C 0.504 178.060 177.584 -0.046 0.000 1.078 55 A CA 0.190 52.211 52.037 -0.027 0.000 0.761 55 A CB -0.014 18.919 19.000 -0.112 0.000 1.012 55 A HN 0.142 nan 8.150 nan 0.000 0.500 56 K N 3.951 124.294 120.400 -0.094 0.000 2.220 56 K HA 0.399 4.718 4.320 -0.001 0.000 0.283 56 K C -0.984 175.562 176.600 -0.090 0.000 1.098 56 K CA -0.004 56.277 56.287 -0.011 0.000 0.928 56 K CB -0.230 32.306 32.500 0.060 0.000 1.214 56 K HN 0.676 nan 8.250 nan 0.000 0.442 57 L N 4.530 125.676 121.223 -0.127 0.000 2.331 57 L HA 0.497 4.836 4.340 -0.001 0.000 0.275 57 L C -0.160 176.653 176.870 -0.096 0.000 1.022 57 L CA -0.668 54.121 54.840 -0.084 0.000 0.812 57 L CB 1.531 43.562 42.059 -0.046 0.000 1.257 57 L HN 0.716 nan 8.230 nan 0.000 0.435 58 E N 2.312 122.462 120.200 -0.084 0.000 2.388 58 E HA 0.366 4.715 4.350 -0.001 0.000 0.280 58 E C -1.155 175.373 176.600 -0.121 0.000 1.019 58 E CA -0.924 55.419 56.400 -0.096 0.000 0.806 58 E CB 1.875 31.535 29.700 -0.066 0.000 1.246 58 E HN 0.388 nan 8.360 nan 0.000 0.443 59 I N 1.777 122.256 120.570 -0.151 0.000 2.741 59 I HA -0.046 4.123 4.170 -0.001 0.000 0.288 59 I C 0.647 176.672 176.117 -0.154 0.000 1.192 59 I CA 0.920 62.113 61.300 -0.178 0.000 1.426 59 I CB 0.522 38.380 38.000 -0.237 0.000 1.367 59 I HN 0.486 nan 8.210 nan 0.000 0.563 60 T N 6.494 120.974 114.554 -0.124 0.000 2.743 60 T HA 0.203 4.552 4.350 -0.001 0.000 0.293 60 T C 1.027 175.711 174.700 -0.026 0.000 0.945 60 T CA -0.598 61.459 62.100 -0.072 0.000 1.030 60 T CB 0.585 69.417 68.868 -0.058 0.000 0.912 60 T HN 0.589 nan 8.240 nan 0.000 0.483 61 K N 2.727 123.130 120.400 0.005 0.000 2.288 61 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 61 K C 1.807 178.488 176.600 0.134 0.000 1.048 61 K CA 1.185 57.545 56.287 0.121 0.000 0.956 61 K CB 0.246 32.834 32.500 0.147 0.000 0.746 61 K HN 0.817 nan 8.250 nan 0.000 0.461 62 E N 0.922 121.168 120.200 0.076 0.000 2.472 62 E HA 0.034 4.383 4.350 -0.001 0.000 0.196 62 E C -0.306 176.330 176.600 0.060 0.000 1.033 62 E CA 0.030 56.470 56.400 0.068 0.000 0.886 62 E CB 0.290 30.020 29.700 0.050 0.000 0.944 62 E HN 0.190 nan 8.360 nan 0.000 0.492 63 E N 1.325 121.558 120.200 0.055 0.000 2.202 63 E HA 0.231 4.580 4.350 -0.001 0.000 0.272 63 E C -0.832 175.823 176.600 0.091 0.000 0.951 63 E CA -0.801 55.634 56.400 0.058 0.000 0.813 63 E CB 1.717 31.436 29.700 0.032 0.000 1.151 63 E HN -0.050 nan 8.360 nan 0.000 0.398 64 T N 3.045 117.662 114.554 0.106 0.000 2.902 64 T HA 0.055 4.404 4.350 -0.001 0.000 0.301 64 T C 1.067 175.879 174.700 0.186 0.000 1.012 64 T CA 0.194 62.369 62.100 0.125 0.000 1.151 64 T CB -0.042 68.881 68.868 0.092 0.000 0.946 64 T HN 0.539 nan 8.240 nan 0.000 0.542 65 L N 1.676 123.007 121.223 0.181 0.000 4.937 65 L HA -0.277 4.063 4.340 -0.001 0.000 0.422 65 L C 0.413 177.373 176.870 0.150 0.000 1.059 65 L CA 0.133 55.097 54.840 0.207 0.000 1.111 65 L CB -1.798 40.420 42.059 0.265 0.000 2.033 65 L HN 0.899 nan 8.230 nan 0.000 0.708 66 N N -1.710 117.046 118.700 0.092 0.000 2.688 66 N HA -0.116 4.623 4.740 -0.001 0.000 0.258 66 N C -1.879 173.553 175.510 -0.129 0.000 1.016 66 N CA 1.005 54.059 53.050 0.006 0.000 0.747 66 N CB -0.959 37.566 38.487 0.063 0.000 0.895 66 N HN 0.434 nan 8.380 nan 0.000 0.543 67 P HA 0.140 nan 4.420 nan 0.000 0.270 67 P C 0.639 177.720 177.300 -0.364 0.000 1.223 67 P CA -0.118 62.634 63.100 -0.579 0.000 0.785 67 P CB 0.836 31.835 31.700 -1.168 0.000 0.923 68 I N 2.282 122.642 120.570 -0.350 0.000 2.371 68 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 68 I C 0.910 176.858 176.117 -0.282 0.000 1.028 68 I CA -0.248 60.900 61.300 -0.254 0.000 1.345 68 I CB 0.112 37.991 38.000 -0.202 0.000 1.407 68 I HN 0.293 nan 8.210 nan 0.000 0.501 69 I N 2.404 122.871 120.570 -0.171 0.000 3.264 69 I HA 0.518 4.688 4.170 -0.001 0.000 0.315 69 I C -0.841 175.271 176.117 -0.008 0.000 1.154 69 I CA -1.085 60.155 61.300 -0.100 0.000 0.962 69 I CB 1.874 39.818 38.000 -0.094 0.000 1.265 69 I HN 0.482 nan 8.210 nan 0.000 0.463 70 Q N 1.795 121.625 119.800 0.049 0.000 2.261 70 Q HA 0.183 4.523 4.340 -0.001 0.000 0.252 70 Q C -0.857 175.111 176.000 -0.054 0.000 0.915 70 Q CA -0.387 55.402 55.803 -0.024 0.000 0.915 70 Q CB 1.199 29.894 28.738 -0.072 0.000 1.204 70 Q HN 0.672 nan 8.270 nan 0.000 0.421 71 D N 1.636 121.994 120.400 -0.070 0.000 2.423 71 D HA 0.091 4.730 4.640 -0.001 0.000 0.238 71 D C -0.862 175.403 176.300 -0.060 0.000 1.142 71 D CA 0.519 54.489 54.000 -0.050 0.000 0.884 71 D CB 0.789 41.571 40.800 -0.031 0.000 1.199 71 D HN 0.553 nan 8.370 nan 0.000 0.438 72 T N -0.063 114.472 114.554 -0.032 0.000 2.906 72 T HA 0.594 4.944 4.350 -0.001 0.000 0.295 72 T C -0.711 173.984 174.700 -0.008 0.000 1.061 72 T CA -1.144 60.943 62.100 -0.021 0.000 1.000 72 T CB 1.675 70.537 68.868 -0.009 0.000 1.103 72 T HN 0.350 nan 8.240 nan 0.000 0.486 73 K N 0.815 121.214 120.400 -0.001 0.000 2.541 73 K HA 0.405 4.725 4.320 -0.001 0.000 0.250 73 K C -0.650 175.955 176.600 0.008 0.000 0.950 73 K CA -0.783 55.506 56.287 0.002 0.000 0.805 73 K CB 0.821 33.320 32.500 -0.002 0.000 1.166 73 K HN 0.771 nan 8.250 nan 0.000 0.430 74 K N 2.569 122.973 120.400 0.008 0.000 3.071 74 K HA -0.264 4.055 4.320 -0.001 0.000 0.262 74 K C 0.475 177.084 176.600 0.015 0.000 0.977 74 K CA 0.823 57.116 56.287 0.011 0.000 0.721 74 K CB -1.622 30.884 32.500 0.010 0.000 1.293 74 K HN 1.169 nan 8.250 nan 0.000 0.475 75 G N -0.740 108.069 108.800 0.015 0.000 2.176 75 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 75 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 75 G C -0.173 174.742 174.900 0.025 0.000 0.979 75 G CA 0.500 45.612 45.100 0.019 0.000 0.641 75 G HN 0.165 nan 8.290 nan 0.000 0.530 76 K N 0.396 120.812 120.400 0.027 0.000 2.182 76 K HA 0.639 4.959 4.320 -0.001 0.000 0.262 76 K C 0.744 177.362 176.600 0.031 0.000 0.957 76 K CA -0.896 55.417 56.287 0.043 0.000 0.842 76 K CB 1.584 34.117 32.500 0.054 0.000 1.099 76 K HN 0.249 nan 8.250 nan 0.000 0.438 77 L N 3.102 124.348 121.223 0.039 0.000 2.485 77 L HA 0.141 4.480 4.340 -0.001 0.000 0.275 77 L C 0.895 177.716 176.870 -0.081 0.000 1.207 77 L CA 0.219 55.026 54.840 -0.056 0.000 0.855 77 L CB 0.196 42.208 42.059 -0.078 0.000 1.114 77 L HN 0.237 nan 8.230 nan 0.000 0.485 78 R N 3.052 123.423 120.500 -0.214 0.000 2.407 78 R HA 0.608 4.948 4.340 -0.001 0.000 0.303 78 R C -1.273 174.832 176.300 -0.324 0.000 0.981 78 R CA -0.525 55.502 56.100 -0.122 0.000 0.905 78 R CB 1.361 31.628 30.300 -0.056 0.000 1.099 78 R HN 0.311 nan 8.270 nan 0.000 0.459 79 F N 0.335 120.314 119.950 0.049 0.000 2.576 79 F HA 0.341 4.869 4.527 0.002 0.000 0.313 79 F C 0.131 175.964 175.800 0.054 0.000 1.078 79 F CA -1.211 56.835 58.000 0.076 0.000 0.921 79 F CB 1.675 40.714 39.000 0.065 0.000 1.232 79 F HN 0.046 nan 8.300 nan 0.000 0.459 80 V N 3.494 123.558 119.914 0.251 0.000 2.583 80 V HA 0.373 4.492 4.120 -0.001 0.000 0.287 80 V C 0.306 176.459 176.094 0.098 0.000 1.051 80 V CA -0.829 61.515 62.300 0.073 0.000 1.010 80 V CB 0.737 32.480 31.823 -0.134 0.000 0.988 80 V HN 0.559 nan 8.190 nan 0.000 0.478 81 R N 2.680 123.184 120.500 0.008 0.000 2.577 81 R HA 0.332 4.671 4.340 -0.001 0.000 0.269 81 R C -0.199 176.200 176.300 0.165 0.000 1.084 81 R CA -0.728 55.414 56.100 0.069 0.000 1.163 81 R CB 0.149 30.351 30.300 -0.164 0.000 1.100 81 R HN 0.603 nan 8.270 nan 0.000 0.547 82 N N 0.410 119.308 118.700 0.330 0.000 2.430 82 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 82 N C -0.739 175.114 175.510 0.572 0.000 1.100 82 N CA 0.049 53.350 53.050 0.418 0.000 0.961 82 N CB 0.715 39.363 38.487 0.268 0.000 1.075 82 N HN 0.341 nan 8.380 nan 0.000 0.478 83 C N 3.717 123.301 119.300 0.474 0.000 2.294 83 C HA 0.277 4.736 4.460 -0.001 0.000 0.319 83 C C 0.512 175.633 174.990 0.218 0.000 1.164 83 C CA -1.196 58.003 59.018 0.300 0.000 1.497 83 C CB -1.403 26.433 27.740 0.159 0.000 2.061 83 C HN 0.659 nan 8.230 nan 0.000 0.438 84 F N 7.063 126.761 119.950 -0.420 0.000 2.629 84 F HA 0.200 4.726 4.527 -0.001 0.000 0.377 84 F C -1.003 174.493 175.800 -0.507 0.000 1.101 84 F CA -0.974 56.463 58.000 -0.938 0.000 1.301 84 F CB 0.898 38.731 39.000 -1.946 0.000 1.062 84 F HN 0.468 nan 8.300 nan 0.000 0.583 85 P HA 0.057 nan 4.420 nan 0.000 0.261 85 P C -0.940 176.132 177.300 -0.381 0.000 1.352 85 P CA 0.247 62.435 63.100 -1.519 0.000 0.891 85 P CB -0.251 30.625 31.700 -1.373 0.000 1.383 86 H N -0.361 118.832 119.070 0.205 0.000 2.505 86 H HA 0.266 4.822 4.556 -0.001 0.000 0.351 86 H C 0.156 175.789 175.328 0.509 0.000 1.151 86 H CA -0.188 56.078 56.048 0.364 0.000 1.339 86 H CB 0.661 30.665 29.762 0.403 0.000 1.483 86 H HN 0.096 nan 8.280 nan 0.000 0.558 87 H N 2.006 121.295 119.070 0.365 0.000 2.673 87 H HA 0.313 4.869 4.556 -0.001 0.000 0.293 87 H C 0.747 176.261 175.328 0.310 0.000 1.065 87 H CA -0.153 55.996 56.048 0.167 0.000 1.236 87 H CB -0.114 29.584 29.762 -0.106 0.000 1.389 87 H HN 1.019 nan 8.280 nan 0.000 0.481 88 G N 3.387 112.384 108.800 0.328 0.000 2.596 88 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.295 88 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.295 88 G C -0.755 174.245 174.900 0.167 0.000 1.240 88 G CA 0.247 45.461 45.100 0.191 0.000 0.985 88 G HN 0.639 nan 8.290 nan 0.000 0.555 89 Y N 1.132 121.393 120.300 -0.065 0.000 2.335 89 Y HA 0.435 4.984 4.550 -0.001 0.000 0.331 89 Y C 1.867 177.472 175.900 -0.491 0.000 1.094 89 Y CA 0.461 58.279 58.100 -0.470 0.000 1.253 89 Y CB 0.862 38.917 38.460 -0.675 0.000 1.203 89 Y HN 0.600 nan 8.280 nan 0.000 0.508 90 I N -0.784 119.379 120.570 -0.677 0.000 3.812 90 I HA 0.264 4.433 4.170 -0.001 0.000 0.320 90 I C -0.420 175.236 176.117 -0.769 0.000 1.276 90 I CA 0.152 61.081 61.300 -0.617 0.000 1.164 90 I CB -0.220 37.375 38.000 -0.675 0.000 1.009 90 I HN 0.510 nan 8.210 nan 0.000 0.431 91 H N -0.162 118.815 119.070 -0.154 0.000 2.908 91 H HA 0.443 4.998 4.556 -0.001 0.000 0.350 91 H C -0.798 174.494 175.328 -0.060 0.000 1.217 91 H CA -0.948 54.987 56.048 -0.189 0.000 1.168 91 H CB 0.617 30.180 29.762 -0.333 0.000 1.891 91 H HN -0.003 nan 8.280 nan 0.000 0.566 92 N N 0.792 119.481 118.700 -0.020 0.000 2.416 92 N HA 0.129 4.869 4.740 -0.001 0.000 0.265 92 N C -1.205 174.306 175.510 0.001 0.000 1.195 92 N CA 0.006 53.033 53.050 -0.038 0.000 0.943 92 N CB 0.523 38.939 38.487 -0.118 0.000 1.115 92 N HN 0.217 nan 8.380 nan 0.000 0.481 93 F N 1.356 121.162 119.950 -0.240 0.000 2.421 93 F HA 0.610 5.136 4.527 -0.003 0.000 0.337 93 F C 1.292 176.942 175.800 -0.249 0.000 1.105 93 F CA -0.318 57.540 58.000 -0.237 0.000 1.049 93 F CB 1.612 40.450 39.000 -0.270 0.000 1.139 93 F HN 0.476 nan 8.300 nan 0.000 0.479 94 G N 1.044 109.771 108.800 -0.122 0.000 2.677 94 G HA2 0.750 4.709 3.960 -0.001 0.000 0.283 94 G HA3 0.750 4.709 3.960 -0.001 0.000 0.283 94 G C -2.083 172.669 174.900 -0.247 0.000 1.221 94 G CA -0.270 44.727 45.100 -0.172 0.000 0.851 94 G HN 0.861 nan 8.290 nan 0.000 0.504 95 A N -1.343 121.308 122.820 -0.283 0.000 2.609 95 A HA 0.748 5.067 4.320 -0.001 0.000 0.291 95 A C -1.959 175.452 177.584 -0.288 0.000 1.096 95 A CA -0.597 51.253 52.037 -0.311 0.000 0.684 95 A CB 1.229 20.106 19.000 -0.206 0.000 1.282 95 A HN 0.688 nan 8.150 nan 0.000 0.412 96 F N 1.982 121.812 119.950 -0.199 0.000 2.411 96 F HA 0.469 4.994 4.527 -0.003 0.000 0.350 96 F C -1.722 173.962 175.800 -0.193 0.000 1.114 96 F CA -2.421 55.442 58.000 -0.227 0.000 1.135 96 F CB 1.052 39.865 39.000 -0.312 0.000 1.120 96 F HN 0.272 nan 8.300 nan 0.000 0.495 97 P HA 0.018 nan 4.420 nan 0.000 0.272 97 P C -0.749 176.406 177.300 -0.242 0.000 1.240 97 P CA 0.011 63.058 63.100 -0.088 0.000 0.791 97 P CB 0.661 32.287 31.700 -0.122 0.000 0.978 98 Q N -2.603 116.893 119.800 -0.507 0.000 2.494 98 Q HA -0.147 4.192 4.340 -0.001 0.000 0.272 98 Q C -0.091 175.659 176.000 -0.415 0.000 1.145 98 Q CA 1.080 56.052 55.803 -1.386 0.000 0.943 98 Q CB -2.622 25.336 28.738 -1.300 0.000 1.338 98 Q HN 0.809 nan 8.270 nan 0.000 0.492 99 T N -3.439 111.139 114.554 0.040 0.000 2.906 99 T HA 0.723 5.072 4.350 -0.001 0.000 0.295 99 T C -1.431 173.650 174.700 0.635 0.000 1.061 99 T CA -0.758 61.556 62.100 0.357 0.000 1.000 99 T CB 2.440 71.436 68.868 0.214 0.000 1.103 99 T HN 0.338 nan 8.240 nan 0.000 0.486 100 W N 1.416 122.937 121.300 0.369 0.000 3.827 100 W HA 0.406 5.078 4.660 0.019 0.000 0.307 100 W C -1.587 175.078 176.519 0.243 0.000 1.204 100 W CA -0.827 56.735 57.345 0.361 0.000 1.250 100 W CB 1.296 31.053 29.460 0.496 0.000 1.281 100 W HN 0.874 nan 8.180 nan 0.000 0.494 101 E N 3.986 124.093 120.200 -0.156 0.000 1.932 101 E HA -0.002 4.348 4.350 -0.001 0.000 0.275 101 E C -0.332 175.793 176.600 -0.791 0.000 1.159 101 E CA -0.165 56.065 56.400 -0.284 0.000 0.905 101 E CB 0.590 30.241 29.700 -0.082 0.000 1.059 101 E HN 0.183 nan 8.360 nan 0.000 0.400 102 D N 4.619 124.487 120.400 -0.887 0.000 2.412 102 D HA -0.011 4.629 4.640 -0.001 0.000 0.257 102 D C -1.500 174.459 176.300 -0.569 0.000 1.217 102 D CA -1.829 51.451 54.000 -1.199 0.000 0.897 102 D CB 1.018 41.440 40.800 -0.629 0.000 1.132 102 D HN 0.195 nan 8.370 nan 0.000 0.493 103 P HA 0.021 nan 4.420 nan 0.000 0.249 103 P C -0.584 176.658 177.300 -0.097 0.000 1.241 103 P CA 0.138 63.129 63.100 -0.183 0.000 0.781 103 P CB 0.192 31.842 31.700 -0.083 0.000 1.088 115 D N 0.094 120.442 120.400 -0.086 0.000 2.325 115 D HA 0.080 4.719 4.640 -0.001 0.000 0.225 115 D C 0.943 177.237 176.300 -0.010 0.000 1.096 115 D CA -0.271 53.698 54.000 -0.051 0.000 0.844 115 D CB 0.115 40.889 40.800 -0.044 0.000 0.925 115 D HN 0.464 nan 8.370 nan 0.000 0.513 116 N N -0.221 118.447 118.700 -0.052 0.000 2.782 116 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 116 N C -1.425 174.280 175.510 0.324 0.000 1.101 116 N CA 1.039 54.169 53.050 0.132 0.000 0.764 116 N CB -0.855 37.753 38.487 0.201 0.000 1.122 116 N HN 0.383 nan 8.380 nan 0.000 0.561 117 D N -1.469 119.051 120.400 0.202 0.000 2.523 117 D HA 0.457 5.096 4.640 -0.001 0.000 0.236 117 D C -2.565 173.858 176.300 0.206 0.000 1.094 117 D CA -1.348 52.767 54.000 0.192 0.000 0.942 117 D CB 1.581 42.408 40.800 0.046 0.000 1.447 117 D HN -0.131 nan 8.370 nan 0.000 0.479 118 P HA 0.066 nan 4.420 nan 0.000 0.266 118 P C 0.141 177.455 177.300 0.023 0.000 1.193 118 P CA -0.005 63.126 63.100 0.051 0.000 0.770 118 P CB 0.618 32.212 31.700 -0.177 0.000 0.836 119 I N 2.758 123.357 120.570 0.048 0.000 2.648 119 I HA -0.013 4.156 4.170 -0.001 0.000 0.284 119 I C 0.295 176.328 176.117 -0.138 0.000 1.153 119 I CA 0.165 61.467 61.300 0.003 0.000 1.426 119 I CB 0.290 38.311 38.000 0.035 0.000 1.381 119 I HN 0.257 nan 8.210 nan 0.000 0.571 120 D N 6.823 127.147 120.400 -0.127 0.000 2.345 120 D HA 0.288 4.927 4.640 -0.001 0.000 0.247 120 D C -0.623 175.454 176.300 -0.371 0.000 1.108 120 D CA 0.022 53.897 54.000 -0.209 0.000 0.894 120 D CB 1.890 42.627 40.800 -0.105 0.000 1.203 120 D HN 0.139 nan 8.370 nan 0.000 0.430 121 V N 2.638 122.260 119.914 -0.486 0.000 2.638 121 V HA 0.324 4.443 4.120 -0.001 0.000 0.306 121 V C -0.075 175.682 176.094 -0.562 0.000 1.052 121 V CA -0.820 61.111 62.300 -0.616 0.000 0.885 121 V CB 1.886 33.170 31.823 -0.899 0.000 0.999 121 V HN 0.309 nan 8.190 nan 0.000 0.424 122 L N 4.002 124.866 121.223 -0.599 0.000 2.280 122 L HA 0.600 4.940 4.340 -0.001 0.000 0.287 122 L C 0.031 176.589 176.870 -0.520 0.000 1.023 122 L CA -0.257 54.136 54.840 -0.746 0.000 0.819 122 L CB 1.439 42.853 42.059 -1.075 0.000 1.212 122 L HN 0.583 nan 8.230 nan 0.000 0.420 123 E N 4.556 124.532 120.200 -0.373 0.000 2.134 123 E HA 0.215 4.564 4.350 -0.001 0.000 0.278 123 E C 0.282 176.764 176.600 -0.198 0.000 0.959 123 E CA -0.405 55.844 56.400 -0.251 0.000 0.783 123 E CB 1.986 31.571 29.700 -0.191 0.000 1.095 123 E HN 0.723 nan 8.360 nan 0.000 0.399 124 I N 1.417 121.855 120.570 -0.220 0.000 3.956 124 I HA 0.400 4.569 4.170 -0.001 0.000 0.333 124 I C 0.854 176.876 176.117 -0.158 0.000 1.302 124 I CA -0.543 60.609 61.300 -0.246 0.000 1.122 124 I CB 0.427 38.114 38.000 -0.521 0.000 1.013 124 I HN 0.301 nan 8.210 nan 0.000 0.405 125 G N 2.030 110.787 108.800 -0.070 0.000 2.667 125 G HA2 0.075 4.035 3.960 -0.001 0.000 0.250 125 G HA3 0.075 4.035 3.960 -0.001 0.000 0.250 125 G C 0.800 175.738 174.900 0.062 0.000 1.212 125 G CA 0.257 45.386 45.100 0.048 0.000 0.874 125 G HN 0.625 nan 8.290 nan 0.000 0.561 126 E N -0.959 119.300 120.200 0.099 0.000 2.106 126 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 126 E C 0.648 177.269 176.600 0.035 0.000 0.984 126 E CA 0.960 57.409 56.400 0.081 0.000 0.806 126 E CB -0.268 29.485 29.700 0.088 0.000 0.750 126 E HN 0.250 nan 8.360 nan 0.000 0.458 127 T N 1.929 116.498 114.554 0.024 0.000 2.832 127 T HA 0.307 4.657 4.350 -0.001 0.000 0.296 127 T C 0.291 174.982 174.700 -0.015 0.000 0.968 127 T CA -0.468 61.647 62.100 0.024 0.000 1.107 127 T CB 0.844 69.735 68.868 0.038 0.000 0.916 127 T HN 0.090 nan 8.240 nan 0.000 0.517 128 I N 3.057 123.626 120.570 -0.003 0.000 2.533 128 I HA 0.290 4.459 4.170 -0.001 0.000 0.284 128 I C 1.037 177.164 176.117 0.016 0.000 1.109 128 I CA -0.396 60.886 61.300 -0.030 0.000 1.412 128 I CB 0.467 38.477 38.000 0.016 0.000 1.396 128 I HN 0.671 nan 8.210 nan 0.000 0.543 129 A N 7.040 129.843 122.820 -0.028 0.000 2.249 129 A HA 0.587 4.906 4.320 -0.001 0.000 0.281 129 A C -0.771 176.838 177.584 0.042 0.000 1.127 129 A CA -0.149 51.865 52.037 -0.037 0.000 0.833 129 A CB 0.471 19.390 19.000 -0.135 0.000 1.140 129 A HN 0.692 nan 8.150 nan 0.000 0.502 130 Y N -2.595 117.697 120.300 -0.013 0.000 2.499 130 Y HA 0.647 5.197 4.550 -0.001 0.000 0.347 130 Y C 0.005 175.900 175.900 -0.008 0.000 0.987 130 Y CA -0.997 57.103 58.100 -0.000 0.000 1.044 130 Y CB 0.416 38.887 38.460 0.018 0.000 1.245 130 Y HN 0.445 nan 8.280 nan 0.000 0.461 131 T N 2.935 117.574 114.554 0.142 0.000 2.867 131 T HA 0.374 4.723 4.350 -0.001 0.000 0.297 131 T C 1.128 175.870 174.700 0.070 0.000 0.989 131 T CA 1.590 63.723 62.100 0.056 0.000 1.159 131 T CB 0.019 68.960 68.868 0.121 0.000 0.928 131 T HN 1.494 nan 8.240 nan 0.000 0.538 132 G N 2.806 111.570 108.800 -0.061 0.000 2.176 132 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.253 132 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.253 132 G C 0.123 174.950 174.900 -0.122 0.000 0.979 132 G CA 0.200 45.267 45.100 -0.055 0.000 0.641 132 G HN 0.828 nan 8.290 nan 0.000 0.530 133 Q N 0.403 119.956 119.800 -0.411 0.000 2.330 133 Q HA 0.435 4.775 4.340 -0.001 0.000 0.279 133 Q C -0.087 175.723 176.000 -0.318 0.000 1.024 133 Q CA -0.050 55.356 55.803 -0.662 0.000 0.900 133 Q CB 0.792 28.729 28.738 -1.335 0.000 1.221 133 Q HN 0.277 nan 8.270 nan 0.000 0.396 134 V N 5.765 125.564 119.914 -0.192 0.000 2.328 134 V HA 0.292 4.411 4.120 -0.001 0.000 0.278 134 V C -0.302 175.753 176.094 -0.065 0.000 1.021 134 V CA -0.398 61.812 62.300 -0.151 0.000 0.838 134 V CB 0.825 32.504 31.823 -0.239 0.000 0.999 134 V HN 0.782 nan 8.190 nan 0.000 0.447 135 K N 3.682 124.040 120.400 -0.069 0.000 2.295 135 K HA 0.836 5.156 4.320 -0.001 0.000 0.239 135 K C -1.087 175.527 176.600 0.023 0.000 0.991 135 K CA -1.149 55.126 56.287 -0.020 0.000 0.845 135 K CB 1.914 34.383 32.500 -0.051 0.000 1.197 135 K HN 0.294 nan 8.250 nan 0.000 0.441 136 Q N 1.093 120.916 119.800 0.039 0.000 2.290 136 Q HA 0.385 4.724 4.340 -0.001 0.000 0.259 136 Q C -0.708 175.330 176.000 0.064 0.000 0.941 136 Q CA -0.708 55.128 55.803 0.055 0.000 0.912 136 Q CB 1.884 30.646 28.738 0.040 0.000 1.244 136 Q HN 0.565 nan 8.270 nan 0.000 0.441 137 V N -0.824 119.161 119.914 0.118 0.000 3.040 137 V HA 0.780 4.899 4.120 -0.001 0.000 0.312 137 V C -1.055 175.152 176.094 0.189 0.000 1.115 137 V CA -1.209 61.174 62.300 0.138 0.000 0.998 137 V CB 2.179 34.100 31.823 0.163 0.000 1.042 137 V HN 0.750 nan 8.190 nan 0.000 0.433 138 K N 2.516 123.005 120.400 0.148 0.000 2.207 138 K HA 0.883 5.203 4.320 -0.001 0.000 0.255 138 K C -0.334 176.381 176.600 0.191 0.000 0.941 138 K CA -0.302 56.087 56.287 0.170 0.000 0.825 138 K CB 2.203 34.750 32.500 0.078 0.000 1.119 138 K HN 1.226 nan 8.250 nan 0.000 0.430 139 A N 3.730 126.706 122.820 0.260 0.000 2.363 139 A HA 0.348 4.667 4.320 -0.001 0.000 0.270 139 A C 0.572 178.210 177.584 0.090 0.000 1.121 139 A CA -0.797 51.341 52.037 0.168 0.000 0.800 139 A CB 0.037 19.152 19.000 0.191 0.000 1.052 139 A HN 0.878 nan 8.150 nan 0.000 0.493 140 L N 1.969 123.211 121.223 0.032 0.000 2.537 140 L HA 0.436 4.776 4.340 -0.001 0.000 0.224 140 L C 1.162 178.037 176.870 0.009 0.000 1.065 140 L CA 0.661 55.511 54.840 0.016 0.000 0.860 140 L CB 0.111 42.162 42.059 -0.013 0.000 1.086 140 L HN 0.875 nan 8.230 nan 0.000 0.482 141 G N -0.117 108.680 108.800 -0.005 0.000 2.342 141 G HA2 0.455 4.415 3.960 -0.001 0.000 0.297 141 G HA3 0.455 4.415 3.960 -0.001 0.000 0.297 141 G C -2.191 172.702 174.900 -0.013 0.000 1.313 141 G CA -0.381 44.715 45.100 -0.007 0.000 0.830 141 G HN -0.127 nan 8.290 nan 0.000 0.506 142 I N -0.235 120.341 120.570 0.010 0.000 2.722 142 I HA 0.614 4.783 4.170 -0.001 0.000 0.292 142 I C -0.740 175.474 176.117 0.161 0.000 1.267 142 I CA -0.996 60.349 61.300 0.076 0.000 1.036 142 I CB 1.941 39.998 38.000 0.094 0.000 1.281 142 I HN 0.629 nan 8.210 nan 0.000 0.423 143 M N 5.856 125.577 119.600 0.201 0.000 2.705 143 M HA 0.749 5.229 4.480 -0.001 0.000 0.311 143 M C -0.569 175.927 176.300 0.327 0.000 1.214 143 M CA -0.751 54.711 55.300 0.269 0.000 0.920 143 M CB 2.049 34.768 32.600 0.198 0.000 1.687 143 M HN 0.606 nan 8.290 nan 0.000 0.481 144 A N 2.191 125.129 122.820 0.196 0.000 2.340 144 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 144 A C -1.049 176.349 177.584 -0.309 0.000 1.195 144 A CA -0.620 51.260 52.037 -0.263 0.000 0.769 144 A CB 0.665 19.219 19.000 -0.744 0.000 1.163 144 A HN 0.831 nan 8.150 nan 0.000 0.472 145 L N 2.732 123.643 121.223 -0.519 0.000 2.349 145 L HA 0.344 4.683 4.340 -0.001 0.000 0.275 145 L C -0.612 175.953 176.870 -0.509 0.000 1.115 145 L CA -0.257 54.148 54.840 -0.724 0.000 0.820 145 L CB 1.071 42.697 42.059 -0.722 0.000 1.135 145 L HN 0.623 nan 8.230 nan 0.000 0.445 146 L N 4.063 125.029 121.223 -0.428 0.000 2.301 146 L HA 0.290 4.630 4.340 -0.001 0.000 0.278 146 L C -0.812 175.912 176.870 -0.244 0.000 1.022 146 L CA -0.323 54.320 54.840 -0.329 0.000 0.854 146 L CB 1.236 43.119 42.059 -0.294 0.000 1.226 146 L HN 0.492 nan 8.230 nan 0.000 0.429 147 D N 4.676 124.947 120.400 -0.214 0.000 2.446 147 D HA 0.166 4.805 4.640 -0.001 0.000 0.251 147 D C 0.093 176.321 176.300 -0.120 0.000 1.137 147 D CA -0.198 53.707 54.000 -0.158 0.000 0.890 147 D CB 0.641 41.353 40.800 -0.146 0.000 1.071 147 D HN 0.501 nan 8.370 nan 0.000 0.528 148 E N 2.344 122.482 120.200 -0.103 0.000 2.389 148 E HA -0.229 4.121 4.350 -0.001 0.000 0.243 148 E C 0.798 177.351 176.600 -0.078 0.000 1.154 148 E CA 0.611 56.964 56.400 -0.079 0.000 0.723 148 E CB -1.352 28.309 29.700 -0.064 0.000 1.261 148 E HN 0.939 nan 8.360 nan 0.000 0.390 149 G N -0.018 108.726 108.800 -0.093 0.000 2.179 149 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 149 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 149 G C -0.031 174.807 174.900 -0.103 0.000 0.977 149 G CA 0.710 45.757 45.100 -0.089 0.000 0.641 149 G HN 0.382 nan 8.290 nan 0.000 0.533 150 E N 0.611 120.739 120.200 -0.121 0.000 2.179 150 E HA 0.499 4.848 4.350 -0.001 0.000 0.275 150 E C -0.480 175.994 176.600 -0.210 0.000 0.945 150 E CA -0.412 55.907 56.400 -0.136 0.000 0.792 150 E CB 1.196 30.832 29.700 -0.107 0.000 1.125 150 E HN 0.092 nan 8.360 nan 0.000 0.397 151 T N 2.286 116.689 114.554 -0.252 0.000 2.727 151 T HA 0.088 4.437 4.350 -0.001 0.000 0.298 151 T C -0.544 173.892 174.700 -0.441 0.000 0.942 151 T CA -0.415 61.416 62.100 -0.450 0.000 0.997 151 T CB 0.216 68.760 68.868 -0.540 0.000 0.917 151 T HN 0.277 nan 8.240 nan 0.000 0.487 152 D N 3.563 123.708 120.400 -0.426 0.000 2.493 152 D HA 0.196 4.835 4.640 -0.001 0.000 0.235 152 D C -0.584 175.562 176.300 -0.257 0.000 1.117 152 D CA -0.793 53.050 54.000 -0.262 0.000 0.930 152 D CB 0.238 40.910 40.800 -0.212 0.000 1.010 152 D HN 0.445 nan 8.370 nan 0.000 0.514 153 W N 3.373 124.612 121.300 -0.102 0.000 2.181 153 W HA 0.243 4.900 4.660 -0.004 0.000 0.335 153 W C 0.816 177.245 176.519 -0.150 0.000 1.310 153 W CA -0.521 56.773 57.345 -0.086 0.000 1.226 153 W CB 0.802 30.245 29.460 -0.028 0.000 1.155 153 W HN -0.053 nan 8.180 nan 0.000 0.565 154 K N 3.248 123.713 120.400 0.107 0.000 2.507 154 K HA 0.320 4.639 4.320 -0.001 0.000 0.253 154 K C -0.989 175.564 176.600 -0.078 0.000 0.969 154 K CA -0.855 55.379 56.287 -0.089 0.000 0.908 154 K CB 1.090 33.456 32.500 -0.223 0.000 1.127 154 K HN 0.202 nan 8.250 nan 0.000 0.437 155 V N 4.743 124.558 119.914 -0.165 0.000 2.555 155 V HA 0.236 4.356 4.120 -0.001 0.000 0.286 155 V C 0.720 176.664 176.094 -0.251 0.000 1.044 155 V CA -0.462 61.728 62.300 -0.182 0.000 1.026 155 V CB 0.454 32.129 31.823 -0.247 0.000 0.981 155 V HN 0.513 nan 8.190 nan 0.000 0.480 156 I N 4.763 125.221 120.570 -0.186 0.000 2.315 156 I HA 0.661 4.830 4.170 -0.001 0.000 0.291 156 I C 0.409 176.426 176.117 -0.167 0.000 1.006 156 I CA 0.334 61.499 61.300 -0.225 0.000 1.265 156 I CB 1.188 39.078 38.000 -0.183 0.000 1.387 156 I HN 0.750 nan 8.210 nan 0.000 0.475 157 A N 7.079 129.781 122.820 -0.197 0.000 2.566 157 A HA 0.885 5.205 4.320 -0.001 0.000 0.292 157 A C -1.352 176.159 177.584 -0.123 0.000 1.112 157 A CA -0.559 51.415 52.037 -0.105 0.000 0.707 157 A CB 1.791 20.751 19.000 -0.066 0.000 1.302 157 A HN 0.670 nan 8.150 nan 0.000 0.409 158 I N 0.415 120.953 120.570 -0.053 0.000 2.619 158 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 158 I C -0.984 175.130 176.117 -0.005 0.000 1.100 158 I CA -0.582 60.687 61.300 -0.051 0.000 1.043 158 I CB 1.786 39.760 38.000 -0.044 0.000 1.239 158 I HN 0.763 nan 8.210 nan 0.000 0.420 159 D N 6.738 127.132 120.400 -0.011 0.000 2.531 159 D HA -0.028 4.612 4.640 -0.001 0.000 0.239 159 D C 1.454 177.764 176.300 0.017 0.000 1.144 159 D CA 0.351 54.354 54.000 0.006 0.000 0.869 159 D CB 0.831 41.630 40.800 -0.002 0.000 1.160 159 D HN 0.549 nan 8.370 nan 0.000 0.484 160 I N 1.445 122.029 120.570 0.022 0.000 2.700 160 I HA -0.189 3.980 4.170 -0.001 0.000 0.261 160 I C 1.007 177.132 176.117 0.013 0.000 1.219 160 I CA 0.731 62.041 61.300 0.017 0.000 1.463 160 I CB -0.174 37.834 38.000 0.014 0.000 1.092 160 I HN 0.127 nan 8.210 nan 0.000 0.452 161 N N 1.175 119.885 118.700 0.017 0.000 2.412 161 N HA -0.017 4.723 4.740 -0.001 0.000 0.184 161 N C 0.302 175.823 175.510 0.019 0.000 1.101 161 N CA 0.335 53.396 53.050 0.018 0.000 0.881 161 N CB -0.294 38.208 38.487 0.024 0.000 0.969 161 N HN 0.532 nan 8.380 nan 0.000 0.459 162 D N 1.609 122.021 120.400 0.021 0.000 2.455 162 D HA 0.003 4.642 4.640 -0.001 0.000 0.241 162 D C -1.440 174.869 176.300 0.015 0.000 1.138 162 D CA -1.429 52.588 54.000 0.028 0.000 0.877 162 D CB 1.836 42.663 40.800 0.045 0.000 1.187 162 D HN -0.031 nan 8.370 nan 0.000 0.451 163 P HA -0.130 nan 4.420 nan 0.000 0.217 163 P C 1.323 178.603 177.300 -0.033 0.000 1.151 163 P CA 0.991 64.088 63.100 -0.006 0.000 0.849 163 P CB 0.211 31.910 31.700 -0.001 0.000 0.787 164 L N -2.181 119.017 121.223 -0.041 0.000 2.558 164 L HA 0.095 4.435 4.340 -0.001 0.000 0.225 164 L C 2.243 179.053 176.870 -0.100 0.000 1.128 164 L CA 0.306 55.076 54.840 -0.117 0.000 0.868 164 L CB -0.668 41.303 42.059 -0.147 0.000 1.006 164 L HN -0.058 nan 8.230 nan 0.000 0.454 165 A N 1.374 124.173 122.820 -0.034 0.000 1.917 165 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 165 A C -0.190 177.373 177.584 -0.036 0.000 1.182 165 A CA 1.700 53.726 52.037 -0.019 0.000 0.633 165 A CB -1.671 17.329 19.000 -0.000 0.000 0.819 165 A HN 0.277 nan 8.150 nan 0.000 0.448 166 P HA -0.123 nan 4.420 nan 0.000 0.219 166 P C 0.955 178.225 177.300 -0.050 0.000 1.146 166 P CA 1.325 64.403 63.100 -0.037 0.000 0.808 166 P CB -0.032 31.649 31.700 -0.032 0.000 0.779 167 K N -1.330 119.003 120.400 -0.112 0.000 2.426 167 K HA 0.115 4.435 4.320 -0.001 0.000 0.193 167 K C 0.248 176.780 176.600 -0.113 0.000 1.028 167 K CA 0.216 56.412 56.287 -0.151 0.000 1.047 167 K CB -0.010 32.262 32.500 -0.381 0.000 0.821 167 K HN 0.190 nan 8.250 nan 0.000 0.513 168 L N 0.907 122.087 121.223 -0.071 0.000 2.298 168 L HA 0.216 4.555 4.340 -0.001 0.000 0.284 168 L C 0.532 177.422 176.870 0.033 0.000 1.013 168 L CA -0.337 54.515 54.840 0.020 0.000 0.824 168 L CB 1.429 43.517 42.059 0.048 0.000 1.221 168 L HN -0.061 nan 8.230 nan 0.000 0.418 169 N N 0.174 118.905 118.700 0.053 0.000 2.325 169 N HA 0.091 4.831 4.740 -0.001 0.000 0.220 169 N C -0.430 175.109 175.510 0.048 0.000 1.176 169 N CA 0.191 53.267 53.050 0.043 0.000 0.861 169 N CB 0.832 39.340 38.487 0.036 0.000 1.230 169 N HN 0.574 nan 8.380 nan 0.000 0.479 170 D N -1.172 119.263 120.400 0.057 0.000 2.610 170 D HA 0.167 4.806 4.640 -0.001 0.000 0.271 170 D C 0.468 176.799 176.300 0.052 0.000 1.174 170 D CA -0.620 53.409 54.000 0.048 0.000 0.949 170 D CB 1.434 42.259 40.800 0.043 0.000 1.430 170 D HN -0.066 nan 8.370 nan 0.000 0.467 171 I N 1.364 121.954 120.570 0.034 0.000 2.454 171 I HA -0.152 4.017 4.170 -0.001 0.000 0.254 171 I C 1.491 177.635 176.117 0.045 0.000 1.156 171 I CA 1.684 62.999 61.300 0.025 0.000 1.433 171 I CB -0.116 37.884 38.000 -0.001 0.000 1.082 171 I HN 0.348 nan 8.210 nan 0.000 0.432 172 E N 0.502 120.731 120.200 0.049 0.000 2.204 172 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 172 E C 1.748 178.405 176.600 0.095 0.000 0.990 172 E CA 1.248 57.680 56.400 0.055 0.000 0.821 172 E CB -0.337 29.388 29.700 0.041 0.000 0.750 172 E HN 0.520 nan 8.360 nan 0.000 0.477 173 D N -0.109 120.375 120.400 0.140 0.000 2.178 173 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 173 D C 1.880 178.387 176.300 0.344 0.000 0.974 173 D CA 0.664 54.819 54.000 0.260 0.000 0.841 173 D CB -0.083 40.876 40.800 0.265 0.000 0.953 173 D HN 0.082 nan 8.370 nan 0.000 0.478 174 V N 1.434 121.492 119.914 0.239 0.000 2.343 174 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 174 V C 2.328 178.588 176.094 0.276 0.000 1.051 174 V CA 1.558 64.021 62.300 0.271 0.000 1.036 174 V CB -0.468 31.395 31.823 0.067 0.000 0.654 174 V HN 0.183 nan 8.190 nan 0.000 0.451 175 E N -0.086 120.206 120.200 0.153 0.000 2.110 175 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 175 E C 2.439 179.075 176.600 0.060 0.000 0.988 175 E CA 1.631 58.090 56.400 0.098 0.000 0.804 175 E CB -0.130 29.601 29.700 0.051 0.000 0.745 175 E HN 0.455 nan 8.360 nan 0.000 0.458 176 K N -0.186 120.228 120.400 0.023 0.000 2.076 176 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 176 K C 1.645 178.056 176.600 -0.314 0.000 1.051 176 K CA 1.039 57.215 56.287 -0.184 0.000 0.949 176 K CB -0.319 32.004 32.500 -0.295 0.000 0.726 176 K HN 0.284 nan 8.250 nan 0.000 0.443 177 Y N -1.510 118.819 120.300 0.049 0.000 2.497 177 Y HA 0.379 4.928 4.550 -0.001 0.000 0.265 177 Y C 0.571 176.250 175.900 -0.368 0.000 1.111 177 Y CA -0.049 57.963 58.100 -0.147 0.000 1.288 177 Y CB 0.530 38.883 38.460 -0.180 0.000 1.082 177 Y HN 0.090 nan 8.280 nan 0.000 0.536 178 F N 1.306 121.342 119.950 0.142 0.000 2.577 178 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 178 F C -2.557 173.281 175.800 0.065 0.000 1.479 178 F CA -2.923 55.137 58.000 0.100 0.000 1.110 178 F CB 0.243 39.302 39.000 0.098 0.000 1.306 178 F HN -0.203 nan 8.300 nan 0.000 0.554 179 P HA 0.173 nan 4.420 nan 0.000 0.267 179 P C 0.976 178.343 177.300 0.110 0.000 1.205 179 P CA 1.074 64.234 63.100 0.101 0.000 0.765 179 P CB 1.377 33.102 31.700 0.041 0.000 0.828 180 G N 2.403 111.263 108.800 0.100 0.000 2.253 180 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.251 180 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.251 180 G C 0.677 175.647 174.900 0.118 0.000 0.998 180 G CA 0.273 45.432 45.100 0.098 0.000 0.621 180 G HN 0.535 nan 8.290 nan 0.000 0.524 181 L N 0.926 122.236 121.223 0.145 0.000 2.042 181 L HA 0.200 4.540 4.340 -0.001 0.000 0.210 181 L C 2.749 179.685 176.870 0.110 0.000 1.076 181 L CA 2.585 57.506 54.840 0.136 0.000 0.749 181 L CB -0.493 41.663 42.059 0.162 0.000 0.893 181 L HN 0.452 nan 8.230 nan 0.000 0.432 182 L N -1.125 120.149 121.223 0.084 0.000 2.083 182 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 182 L C 2.716 179.611 176.870 0.041 0.000 1.083 182 L CA 1.206 56.074 54.840 0.047 0.000 0.752 182 L CB -0.514 41.554 42.059 0.015 0.000 0.899 182 L HN 0.244 nan 8.230 nan 0.000 0.433 183 R N 0.728 121.262 120.500 0.056 0.000 2.075 183 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 183 R C 2.201 178.565 176.300 0.107 0.000 1.126 183 R CA 1.624 57.760 56.100 0.061 0.000 0.963 183 R CB -0.618 29.723 30.300 0.069 0.000 0.858 183 R HN 0.299 nan 8.270 nan 0.000 0.435 184 A N -0.887 122.012 122.820 0.132 0.000 1.933 184 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 184 A C 2.169 179.814 177.584 0.103 0.000 1.175 184 A CA 1.997 54.132 52.037 0.163 0.000 0.628 184 A CB -0.952 18.151 19.000 0.172 0.000 0.814 184 A HN 0.457 nan 8.150 nan 0.000 0.444 185 T N 0.069 114.709 114.554 0.143 0.000 2.746 185 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 185 T C 1.925 176.875 174.700 0.416 0.000 1.039 185 T CA 1.653 63.928 62.100 0.291 0.000 1.142 185 T CB -0.440 68.608 68.868 0.299 0.000 0.866 185 T HN 0.715 nan 8.240 nan 0.000 0.444 186 N N 0.959 119.762 118.700 0.173 0.000 2.043 186 N HA -0.150 4.589 4.740 -0.001 0.000 0.193 186 N C 1.889 177.594 175.510 0.326 0.000 1.037 186 N CA 1.766 54.857 53.050 0.069 0.000 0.851 186 N CB -0.122 38.272 38.487 -0.154 0.000 1.027 186 N HN 0.504 nan 8.380 nan 0.000 0.422 187 E N -1.119 119.226 120.200 0.241 0.000 2.051 187 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 187 E C 1.774 178.526 176.600 0.253 0.000 0.991 187 E CA 1.229 57.777 56.400 0.245 0.000 0.799 187 E CB -0.349 29.502 29.700 0.252 0.000 0.748 187 E HN 0.595 nan 8.360 nan 0.000 0.449 188 W N 0.114 121.399 121.300 -0.026 0.000 2.355 188 W HA -0.202 4.457 4.660 -0.003 0.000 0.309 188 W C 1.810 178.295 176.519 -0.057 0.000 1.206 188 W CA 1.653 58.874 57.345 -0.208 0.000 1.284 188 W CB -0.479 28.665 29.460 -0.526 0.000 1.145 188 W HN 0.086 nan 8.180 nan 0.000 0.502 189 F N 0.546 120.747 119.950 0.418 0.000 2.216 189 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 189 F C 2.466 178.420 175.800 0.257 0.000 1.085 189 F CA 1.835 60.019 58.000 0.306 0.000 1.326 189 F CB -0.827 38.424 39.000 0.418 0.000 1.027 189 F HN -0.194 nan 8.300 nan 0.000 0.497 190 R N 0.193 120.947 120.500 0.424 0.000 2.075 190 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 190 R C 2.105 178.472 176.300 0.112 0.000 1.126 190 R CA 1.775 58.027 56.100 0.253 0.000 0.963 190 R CB -0.369 30.087 30.300 0.261 0.000 0.858 190 R HN 0.427 nan 8.270 nan 0.000 0.435 191 I N -2.028 118.577 120.570 0.058 0.000 3.941 191 I HA 0.063 4.232 4.170 -0.001 0.000 0.321 191 I C 1.552 177.565 176.117 -0.174 0.000 1.284 191 I CA -0.065 61.210 61.300 -0.042 0.000 1.226 191 I CB -0.048 37.954 38.000 0.002 0.000 1.045 191 I HN 0.037 nan 8.210 nan 0.000 0.420 192 Y N 2.043 122.029 120.300 -0.524 0.000 2.483 192 Y HA 0.116 4.664 4.550 -0.002 0.000 0.291 192 Y C 1.713 177.324 175.900 -0.482 0.000 1.143 192 Y CA 0.699 58.347 58.100 -0.753 0.000 1.289 192 Y CB -0.818 36.703 38.460 -1.565 0.000 0.983 192 Y HN 0.068 nan 8.280 nan 0.000 0.556 193 K N 0.310 120.250 120.400 -0.768 0.000 2.374 193 K HA 0.246 4.566 4.320 -0.001 0.000 0.196 193 K C 1.591 177.974 176.600 -0.361 0.000 1.023 193 K CA 0.237 56.151 56.287 -0.622 0.000 1.103 193 K CB 0.114 32.222 32.500 -0.653 0.000 0.848 193 K HN 0.368 nan 8.250 nan 0.000 0.528 194 I N 1.785 122.184 120.570 -0.286 0.000 2.226 194 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 194 I C -0.938 175.047 176.117 -0.220 0.000 1.100 194 I CA 1.183 62.368 61.300 -0.193 0.000 1.374 194 I CB -0.947 36.983 38.000 -0.117 0.000 1.057 194 I HN 0.026 nan 8.210 nan 0.000 0.413 195 P HA -0.116 nan 4.420 nan 0.000 0.225 195 P C 0.639 177.716 177.300 -0.372 0.000 1.148 195 P CA 1.200 63.988 63.100 -0.519 0.000 0.779 195 P CB -0.047 31.029 31.700 -1.040 0.000 0.780 196 D N -1.493 118.734 120.400 -0.289 0.000 2.340 196 D HA 0.129 4.768 4.640 -0.001 0.000 0.220 196 D C 1.394 177.609 176.300 -0.142 0.000 1.039 196 D CA 0.722 54.603 54.000 -0.198 0.000 0.866 196 D CB -0.374 40.304 40.800 -0.203 0.000 0.913 196 D HN 0.101 nan 8.370 nan 0.000 0.523 197 G N 1.295 110.013 108.800 -0.136 0.000 2.171 197 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.238 197 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.238 197 G C 0.154 174.996 174.900 -0.097 0.000 1.039 197 G CA -0.065 44.979 45.100 -0.093 0.000 0.759 197 G HN 0.285 nan 8.290 nan 0.000 0.501 198 K N 0.020 120.342 120.400 -0.129 0.000 2.295 198 K HA 0.653 4.972 4.320 -0.001 0.000 0.239 198 K C -2.498 174.031 176.600 -0.119 0.000 0.991 198 K CA -1.980 54.231 56.287 -0.127 0.000 0.845 198 K CB 2.363 34.765 32.500 -0.164 0.000 1.197 198 K HN 0.076 nan 8.250 nan 0.000 0.441 199 P HA 0.039 nan 4.420 nan 0.000 0.274 199 P C -0.705 176.542 177.300 -0.089 0.000 1.246 199 P CA -0.334 62.719 63.100 -0.079 0.000 0.795 199 P CB 0.472 32.134 31.700 -0.064 0.000 1.006 200 E N 0.987 121.153 120.200 -0.057 0.000 2.452 200 E HA -0.043 4.306 4.350 -0.001 0.000 0.261 200 E C -0.310 176.268 176.600 -0.036 0.000 0.987 200 E CA 0.076 56.455 56.400 -0.034 0.000 0.926 200 E CB -0.005 29.695 29.700 0.000 0.000 0.934 200 E HN 0.320 nan 8.360 nan 0.000 0.452 201 N N 2.677 121.362 118.700 -0.024 0.000 2.445 201 N HA 0.155 4.894 4.740 -0.001 0.000 0.264 201 N C -0.880 174.605 175.510 -0.042 0.000 1.227 201 N CA -0.285 52.735 53.050 -0.051 0.000 0.963 201 N CB 0.852 39.315 38.487 -0.041 0.000 1.188 201 N HN 0.439 nan 8.380 nan 0.000 0.491 202 Q N 0.312 120.041 119.800 -0.118 0.000 2.394 202 Q HA 0.457 4.797 4.340 -0.001 0.000 0.273 202 Q C -1.409 174.469 176.000 -0.202 0.000 1.089 202 Q CA -0.601 55.159 55.803 -0.071 0.000 0.812 202 Q CB 2.040 30.743 28.738 -0.057 0.000 1.353 202 Q HN 0.413 nan 8.270 nan 0.000 0.438 203 F N 0.660 120.559 119.950 -0.084 0.000 2.432 203 F HA 0.650 5.177 4.527 0.000 0.000 0.329 203 F C 0.575 176.241 175.800 -0.223 0.000 1.076 203 F CA -0.649 57.263 58.000 -0.147 0.000 1.018 203 F CB 1.176 40.127 39.000 -0.080 0.000 1.201 203 F HN 0.592 nan 8.300 nan 0.000 0.489 204 A N 1.255 123.955 122.820 -0.200 0.000 2.296 204 A HA 0.509 4.828 4.320 -0.001 0.000 0.264 204 A C -0.414 176.956 177.584 -0.357 0.000 1.097 204 A CA -0.432 51.289 52.037 -0.528 0.000 0.811 204 A CB -0.316 17.980 19.000 -1.174 0.000 1.072 204 A HN 0.834 nan 8.150 nan 0.000 0.495 205 F N -0.763 119.195 119.950 0.013 0.000 3.084 205 F HA -0.247 4.279 4.527 -0.001 0.000 0.286 205 F C 1.108 176.907 175.800 -0.001 0.000 0.855 205 F CA 0.840 58.840 58.000 0.000 0.000 1.091 205 F CB -2.763 36.222 39.000 -0.025 0.000 1.177 205 F HN 0.802 nan 8.300 nan 0.000 0.542 206 S N -2.147 113.623 115.700 0.117 0.000 3.587 206 S HA 0.023 4.493 4.470 -0.001 0.000 0.337 206 S C 1.646 176.270 174.600 0.039 0.000 1.119 206 S CA 1.122 59.367 58.200 0.075 0.000 0.976 206 S CB -1.592 61.646 63.200 0.064 0.000 0.922 206 S HN 2.383 nan 8.310 nan 0.000 0.503 207 G N -0.249 108.568 108.800 0.028 0.000 2.179 207 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 207 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 207 G C -0.246 174.547 174.900 -0.179 0.000 0.977 207 G CA 0.464 45.424 45.100 -0.233 0.000 0.641 207 G HN 0.719 nan 8.290 nan 0.000 0.533 208 E N 0.487 120.689 120.200 0.004 0.000 2.383 208 E HA 0.506 4.855 4.350 -0.001 0.000 0.264 208 E C 0.613 177.221 176.600 0.014 0.000 1.050 208 E CA 0.205 56.604 56.400 -0.002 0.000 0.896 208 E CB 0.905 30.614 29.700 0.015 0.000 0.982 208 E HN 0.639 nan 8.360 nan 0.000 0.424 209 A N 3.787 126.585 122.820 -0.037 0.000 2.289 209 A HA 0.214 4.533 4.320 -0.001 0.000 0.298 209 A C -0.131 177.395 177.584 -0.097 0.000 1.208 209 A CA -0.761 51.256 52.037 -0.034 0.000 0.845 209 A CB 0.460 19.436 19.000 -0.039 0.000 1.125 209 A HN 0.345 nan 8.150 nan 0.000 0.517 210 K N 1.776 122.071 120.400 -0.177 0.000 2.180 210 K HA 0.106 4.425 4.320 -0.001 0.000 0.251 210 K C 0.444 176.970 176.600 -0.123 0.000 1.014 210 K CA -0.304 55.798 56.287 -0.309 0.000 0.913 210 K CB 0.506 32.522 32.500 -0.806 0.000 1.008 210 K HN 0.930 nan 8.250 nan 0.000 0.490 211 N N 0.154 118.814 118.700 -0.066 0.000 2.322 211 N HA -0.010 4.729 4.740 -0.001 0.000 0.270 211 N C 0.760 176.300 175.510 0.049 0.000 1.286 211 N CA -0.112 52.940 53.050 0.003 0.000 0.948 211 N CB 0.420 38.914 38.487 0.013 0.000 1.164 211 N HN 0.499 nan 8.380 nan 0.000 0.551 212 K N -0.143 120.285 120.400 0.047 0.000 2.063 212 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 212 K C 1.718 178.360 176.600 0.069 0.000 1.048 212 K CA 1.523 57.845 56.287 0.058 0.000 0.928 212 K CB -0.174 32.358 32.500 0.055 0.000 0.713 212 K HN 0.623 nan 8.250 nan 0.000 0.442 213 K N -0.466 119.973 120.400 0.064 0.000 2.063 213 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 213 K C 2.159 178.787 176.600 0.046 0.000 1.048 213 K CA 1.592 57.907 56.287 0.047 0.000 0.928 213 K CB -0.345 32.177 32.500 0.038 0.000 0.713 213 K HN 0.201 nan 8.250 nan 0.000 0.442 214 Y N 0.827 121.094 120.300 -0.055 0.000 2.163 214 Y HA -0.125 4.424 4.550 -0.002 0.000 0.288 214 Y C 2.127 177.944 175.900 -0.138 0.000 1.136 214 Y CA 1.460 59.504 58.100 -0.092 0.000 1.147 214 Y CB -0.574 37.827 38.460 -0.098 0.000 0.987 214 Y HN 0.201 nan 8.280 nan 0.000 0.509 215 A N 0.208 123.114 122.820 0.144 0.000 1.908 215 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 215 A C 2.307 179.859 177.584 -0.054 0.000 1.181 215 A CA 1.967 54.011 52.037 0.012 0.000 0.627 215 A CB -1.203 17.809 19.000 0.019 0.000 0.818 215 A HN 0.544 nan 8.150 nan 0.000 0.445 216 L N -0.610 120.616 121.223 0.005 0.000 2.083 216 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 216 L C 2.115 178.973 176.870 -0.021 0.000 1.083 216 L CA 1.417 56.282 54.840 0.042 0.000 0.752 216 L CB -0.715 41.399 42.059 0.092 0.000 0.899 216 L HN 0.313 nan 8.230 nan 0.000 0.433 217 D N 0.196 120.538 120.400 -0.097 0.000 2.097 217 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 217 D C 2.259 178.446 176.300 -0.188 0.000 0.989 217 D CA 1.141 55.052 54.000 -0.148 0.000 0.827 217 D CB -0.022 40.626 40.800 -0.252 0.000 0.966 217 D HN 0.149 nan 8.370 nan 0.000 0.456 218 I N 0.929 121.317 120.570 -0.304 0.000 2.179 218 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 218 I C 2.553 178.526 176.117 -0.241 0.000 1.088 218 I CA 0.741 61.801 61.300 -0.400 0.000 1.357 218 I CB -0.940 36.572 38.000 -0.813 0.000 1.051 218 I HN 0.035 nan 8.210 nan 0.000 0.409 219 I N 0.800 121.260 120.570 -0.183 0.000 2.163 219 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 219 I C 2.511 178.616 176.117 -0.019 0.000 1.085 219 I CA 1.506 62.730 61.300 -0.127 0.000 1.347 219 I CB -0.358 37.494 38.000 -0.247 0.000 1.044 219 I HN 0.183 nan 8.210 nan 0.000 0.408 220 K N 0.547 120.965 120.400 0.031 0.000 2.057 220 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 220 K C 2.021 178.700 176.600 0.133 0.000 1.049 220 K CA 1.458 57.826 56.287 0.135 0.000 0.931 220 K CB -0.149 32.430 32.500 0.131 0.000 0.714 220 K HN 0.350 nan 8.250 nan 0.000 0.440 221 E N -0.072 120.157 120.200 0.048 0.000 2.085 221 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 221 E C 2.092 178.755 176.600 0.106 0.000 0.994 221 E CA 1.859 58.290 56.400 0.052 0.000 0.801 221 E CB -0.186 29.512 29.700 -0.004 0.000 0.743 221 E HN 0.481 nan 8.360 nan 0.000 0.453 222 T N -1.444 113.173 114.554 0.105 0.000 2.915 222 T HA -0.181 4.168 4.350 -0.001 0.000 0.269 222 T C 1.786 176.677 174.700 0.318 0.000 1.071 222 T CA 1.418 63.625 62.100 0.178 0.000 1.132 222 T CB -0.247 68.705 68.868 0.140 0.000 0.878 222 T HN 0.168 nan 8.240 nan 0.000 0.479 223 H N 1.918 121.091 119.070 0.172 0.000 2.326 223 H HA 0.021 4.576 4.556 -0.001 0.000 0.301 223 H C 1.777 177.304 175.328 0.333 0.000 1.081 223 H CA 1.724 57.914 56.048 0.237 0.000 1.334 223 H CB -0.606 29.243 29.762 0.145 0.000 1.385 223 H HN 0.268 nan 8.280 nan 0.000 0.504 224 D N -0.577 119.943 120.400 0.201 0.000 2.144 224 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 224 D C 2.285 178.668 176.300 0.138 0.000 0.984 224 D CA 1.301 55.361 54.000 0.100 0.000 0.834 224 D CB -0.242 40.615 40.800 0.094 0.000 0.955 224 D HN 0.313 nan 8.370 nan 0.000 0.465 225 S N -0.116 115.714 115.700 0.216 0.000 2.368 225 S HA -0.159 4.311 4.470 -0.001 0.000 0.225 225 S C 1.643 176.491 174.600 0.413 0.000 1.030 225 S CA 0.843 59.212 58.200 0.282 0.000 0.999 225 S CB -0.355 63.000 63.200 0.259 0.000 0.844 225 S HN 0.484 nan 8.310 nan 0.000 0.459 226 W N 2.599 124.069 121.300 0.283 0.000 2.363 226 W HA -0.065 4.596 4.660 0.001 0.000 0.296 226 W C 1.854 178.392 176.519 0.031 0.000 1.212 226 W CA 1.112 58.589 57.345 0.221 0.000 1.260 226 W CB -0.169 29.448 29.460 0.261 0.000 1.131 226 W HN 0.134 nan 8.180 nan 0.000 0.530 227 K N -0.022 120.354 120.400 -0.041 0.000 2.063 227 K HA -0.299 4.021 4.320 -0.001 0.000 0.208 227 K C 2.145 178.540 176.600 -0.341 0.000 1.048 227 K CA 1.994 58.085 56.287 -0.327 0.000 0.928 227 K CB -0.501 31.922 32.500 -0.127 0.000 0.713 227 K HN 0.321 nan 8.250 nan 0.000 0.442 228 Q N 0.949 120.655 119.800 -0.156 0.000 2.084 228 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 228 Q C 2.180 178.067 176.000 -0.189 0.000 0.978 228 Q CA 1.202 56.937 55.803 -0.113 0.000 0.844 228 Q CB -0.067 28.678 28.738 0.011 0.000 0.898 228 Q HN 0.206 nan 8.270 nan 0.000 0.426 229 L N 0.386 121.477 121.223 -0.221 0.000 1.989 229 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 229 L C 2.148 178.691 176.870 -0.544 0.000 1.071 229 L CA 1.673 56.287 54.840 -0.376 0.000 0.749 229 L CB -0.598 41.147 42.059 -0.525 0.000 0.890 229 L HN 0.401 nan 8.230 nan 0.000 0.431 230 I N -0.303 119.774 120.570 -0.823 0.000 2.676 230 I HA -0.036 4.133 4.170 -0.001 0.000 0.259 230 I C 2.205 178.011 176.117 -0.519 0.000 1.194 230 I CA 1.171 61.972 61.300 -0.832 0.000 1.473 230 I CB -0.542 36.688 38.000 -1.284 0.000 1.096 230 I HN 0.301 nan 8.210 nan 0.000 0.443 231 A N 0.010 122.573 122.820 -0.428 0.000 2.209 231 A HA 0.326 4.645 4.320 -0.001 0.000 0.212 231 A C 1.910 179.371 177.584 -0.205 0.000 1.158 231 A CA 0.699 52.575 52.037 -0.268 0.000 0.742 231 A CB -1.053 17.818 19.000 -0.215 0.000 0.790 231 A HN 0.769 nan 8.150 nan 0.000 0.472 232 G N -0.936 107.729 108.800 -0.225 0.000 2.137 232 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.237 232 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.237 232 G C 0.605 175.436 174.900 -0.115 0.000 1.002 232 G CA 0.531 45.532 45.100 -0.166 0.000 0.702 232 G HN 0.399 nan 8.290 nan 0.000 0.515 233 K N 0.404 120.738 120.400 -0.111 0.000 2.358 233 K HA 0.216 4.536 4.320 -0.001 0.000 0.200 233 K C 1.410 177.999 176.600 -0.019 0.000 1.030 233 K CA 0.638 56.888 56.287 -0.061 0.000 1.097 233 K CB 0.783 33.246 32.500 -0.062 0.000 0.862 233 K HN 0.742 nan 8.250 nan 0.000 0.534 234 S N 0.506 116.201 115.700 -0.007 0.000 2.603 234 S HA 0.052 4.522 4.470 -0.001 0.000 0.268 234 S C 1.449 176.095 174.600 0.076 0.000 1.317 234 S CA -0.065 58.188 58.200 0.087 0.000 1.012 234 S CB 1.528 64.844 63.200 0.193 0.000 0.926 234 S HN 0.212 nan 8.310 nan 0.000 0.539 235 S N -0.164 115.599 115.700 0.105 0.000 2.447 235 S HA -0.027 4.443 4.470 -0.001 0.000 0.233 235 S C 0.181 174.828 174.600 0.079 0.000 1.006 235 S CA 1.010 59.254 58.200 0.074 0.000 0.957 235 S CB -0.559 62.681 63.200 0.068 0.000 0.773 235 S HN 0.903 nan 8.310 nan 0.000 0.507 236 D N 0.208 120.682 120.400 0.124 0.000 2.300 236 D HA 0.209 4.848 4.640 -0.001 0.000 0.218 236 D C -0.417 175.979 176.300 0.160 0.000 1.326 236 D CA -0.030 54.042 54.000 0.119 0.000 0.942 236 D CB 1.153 42.026 40.800 0.122 0.000 1.495 236 D HN 0.114 nan 8.370 nan 0.000 0.545 237 S N 1.284 117.018 115.700 0.057 0.000 2.588 237 S HA 0.372 4.841 4.470 -0.001 0.000 0.245 237 S C 0.792 175.396 174.600 0.007 0.000 1.021 237 S CA -0.335 57.853 58.200 -0.020 0.000 1.006 237 S CB -0.139 62.973 63.200 -0.146 0.000 0.830 237 S HN 0.551 nan 8.310 nan 0.000 0.468 238 K N 0.698 121.130 120.400 0.053 0.000 2.484 238 K HA 0.505 4.824 4.320 -0.001 0.000 0.280 238 K C 1.330 177.966 176.600 0.060 0.000 1.013 238 K CA 0.101 56.416 56.287 0.047 0.000 1.029 238 K CB -1.319 nan 32.500 nan 0.000 0.902 238 K HN 1.584 nan 8.250 nan 0.000 0.481 239 G N 0.672 109.499 108.800 0.045 0.000 2.159 239 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.256 239 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.256 239 G C 0.121 175.060 174.900 0.065 0.000 0.977 239 G CA 0.348 45.482 45.100 0.055 0.000 0.652 239 G HN 0.888 nan 8.290 nan 0.000 0.531 240 I N 1.066 121.663 120.570 0.045 0.000 2.389 240 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 240 I C -0.616 175.524 176.117 0.039 0.000 0.999 240 I CA -0.904 60.432 61.300 0.061 0.000 1.129 240 I CB 1.642 39.644 38.000 0.002 0.000 1.288 240 I HN -0.048 nan 8.210 nan 0.000 0.444 241 D N 7.012 127.469 120.400 0.096 0.000 2.325 241 D HA 0.203 4.843 4.640 -0.001 0.000 0.251 241 D C 0.421 176.792 176.300 0.119 0.000 1.196 241 D CA 0.129 54.179 54.000 0.083 0.000 0.866 241 D CB 1.334 42.196 40.800 0.103 0.000 1.101 241 D HN 0.477 nan 8.370 nan 0.000 0.476 242 L N 2.842 124.036 121.223 -0.047 0.000 2.667 242 L HA 0.103 4.442 4.340 -0.001 0.000 0.232 242 L C 0.856 177.602 176.870 -0.207 0.000 1.138 242 L CA -0.118 54.542 54.840 -0.301 0.000 0.921 242 L CB 0.157 41.975 42.059 -0.401 0.000 1.180 242 L HN 0.226 nan 8.230 nan 0.000 0.487 243 T N 2.242 116.788 114.554 -0.013 0.000 2.908 243 T HA 0.121 4.470 4.350 -0.001 0.000 0.301 243 T C 0.086 174.847 174.700 0.102 0.000 1.019 243 T CA 0.296 62.412 62.100 0.027 0.000 1.152 243 T CB 0.102 68.997 68.868 0.045 0.000 0.966 243 T HN 0.513 nan 8.240 nan 0.000 0.540 244 N N -0.201 118.547 118.700 0.080 0.000 2.610 244 N HA 0.497 5.237 4.740 -0.001 0.000 0.264 244 N C -0.064 175.504 175.510 0.096 0.000 1.348 244 N CA -1.037 52.103 53.050 0.150 0.000 0.819 244 N CB 1.458 40.062 38.487 0.196 0.000 1.521 244 N HN 0.272 nan 8.380 nan 0.000 0.497 245 V N -3.673 116.311 119.914 0.117 0.000 3.432 245 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 245 V C 0.686 176.913 176.094 0.221 0.000 1.464 245 V CA 0.887 63.196 62.300 0.015 0.000 1.046 245 V CB -0.294 31.521 31.823 -0.013 0.000 0.887 245 V HN 0.966 nan 8.190 nan 0.000 0.441 246 T N -1.886 112.866 114.554 0.330 0.000 3.043 246 T HA 0.444 4.794 4.350 -0.001 0.000 0.272 246 T C 0.316 175.167 174.700 0.251 0.000 0.990 246 T CA 0.067 62.352 62.100 0.308 0.000 0.897 246 T CB -0.110 68.886 68.868 0.214 0.000 1.111 246 T HN 0.368 nan 8.240 nan 0.000 0.529 247 L N 1.967 123.342 121.223 0.255 0.000 2.435 247 L HA 0.444 4.783 4.340 -0.001 0.000 0.253 247 L C -2.228 174.432 176.870 -0.350 0.000 1.087 247 L CA -2.317 52.538 54.840 0.024 0.000 0.950 247 L CB 1.508 43.624 42.059 0.095 0.000 1.304 247 L HN -0.113 nan 8.230 nan 0.000 0.453 248 P HA -0.114 nan 4.420 nan 0.000 0.225 248 P C 0.634 177.537 177.300 -0.662 0.000 1.148 248 P CA 0.936 63.202 63.100 -1.390 0.000 0.779 248 P CB 0.291 31.524 31.700 -0.778 0.000 0.780 249 D N -1.188 119.005 120.400 -0.346 0.000 2.424 249 D HA 0.020 4.659 4.640 -0.001 0.000 0.220 249 D C -0.074 176.139 176.300 -0.145 0.000 1.150 249 D CA 0.095 53.978 54.000 -0.195 0.000 0.831 249 D CB -0.205 40.511 40.800 -0.140 0.000 0.981 249 D HN 0.084 nan 8.370 nan 0.000 0.500 250 T N -2.571 111.898 114.554 -0.141 0.000 2.909 250 T HA 0.362 4.712 4.350 -0.001 0.000 0.286 250 T C -1.621 173.046 174.700 -0.056 0.000 1.002 250 T CA -1.559 60.477 62.100 -0.108 0.000 1.074 250 T CB 1.772 70.570 68.868 -0.117 0.000 0.984 250 T HN -0.254 nan 8.240 nan 0.000 0.495 251 P HA -0.043 nan 4.420 nan 0.000 0.219 251 P C 1.187 178.474 177.300 -0.022 0.000 1.146 251 P CA 1.060 64.130 63.100 -0.050 0.000 0.808 251 P CB -0.185 31.469 31.700 -0.076 0.000 0.779 252 T N -6.540 107.994 114.554 -0.033 0.000 3.134 252 T HA 0.102 4.451 4.350 -0.001 0.000 0.260 252 T C 0.277 175.003 174.700 0.044 0.000 1.027 252 T CA -0.628 61.458 62.100 -0.022 0.000 0.913 252 T CB -1.044 67.771 68.868 -0.088 0.000 1.046 252 T HN -0.094 nan 8.240 nan 0.000 0.553 253 Y N 2.738 123.003 120.300 -0.059 0.000 2.810 253 Y HA 0.323 4.870 4.550 -0.005 0.000 0.332 253 Y C 0.306 176.197 175.900 -0.015 0.000 1.243 253 Y CA 0.109 58.193 58.100 -0.027 0.000 1.537 253 Y CB 0.236 38.683 38.460 -0.022 0.000 1.265 253 Y HN 0.256 nan 8.280 nan 0.000 0.572 254 S N 6.220 121.708 115.700 -0.354 0.000 2.382 254 S HA 0.244 4.714 4.470 -0.001 0.000 0.228 254 S C 0.220 174.597 174.600 -0.373 0.000 0.996 254 S CA -0.850 57.157 58.200 -0.321 0.000 1.094 254 S CB 0.356 63.477 63.200 -0.131 0.000 1.209 254 S HN 0.855 nan 8.310 nan 0.000 0.420 255 K N 2.022 122.125 120.400 -0.495 0.000 2.209 255 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 255 K C 2.115 178.620 176.600 -0.159 0.000 1.048 255 K CA 1.310 57.411 56.287 -0.308 0.000 0.940 255 K CB -0.133 32.215 32.500 -0.253 0.000 0.729 255 K HN 0.636 nan 8.250 nan 0.000 0.451 256 A N 1.557 124.295 122.820 -0.136 0.000 2.070 256 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 256 A C 2.328 179.868 177.584 -0.073 0.000 1.159 256 A CA 1.588 53.574 52.037 -0.085 0.000 0.656 256 A CB -0.484 18.475 19.000 -0.069 0.000 0.800 256 A HN 0.327 nan 8.150 nan 0.000 0.453 257 A N -0.656 122.118 122.820 -0.077 0.000 1.972 257 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 257 A C 2.425 179.974 177.584 -0.058 0.000 1.169 257 A CA 2.012 54.018 52.037 -0.051 0.000 0.635 257 A CB -0.855 18.127 19.000 -0.030 0.000 0.810 257 A HN 0.557 nan 8.150 nan 0.000 0.446 258 S N -0.055 115.608 115.700 -0.061 0.000 2.368 258 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 258 S C 1.520 176.070 174.600 -0.083 0.000 1.030 258 S CA 1.663 59.825 58.200 -0.063 0.000 0.999 258 S CB -0.501 62.675 63.200 -0.040 0.000 0.844 258 S HN 0.630 nan 8.310 nan 0.000 0.459 259 D N 1.028 121.386 120.400 -0.069 0.000 2.317 259 D HA 0.087 4.726 4.640 -0.001 0.000 0.211 259 D C 1.858 178.115 176.300 -0.071 0.000 0.966 259 D CA 0.887 54.848 54.000 -0.064 0.000 0.876 259 D CB -0.206 40.565 40.800 -0.049 0.000 0.927 259 D HN 0.526 nan 8.370 nan 0.000 0.519 260 A N 0.748 123.523 122.820 -0.075 0.000 2.167 260 A HA 0.006 4.325 4.320 -0.001 0.000 0.214 260 A C 1.065 178.589 177.584 -0.100 0.000 1.151 260 A CA 0.053 52.049 52.037 -0.069 0.000 0.735 260 A CB -0.052 18.918 19.000 -0.050 0.000 0.802 260 A HN 0.025 nan 8.150 nan 0.000 0.467 261 I N 1.283 121.753 120.570 -0.166 0.000 2.556 261 I HA 0.184 4.353 4.170 -0.001 0.000 0.284 261 I C -2.127 173.874 176.117 -0.192 0.000 1.114 261 I CA -2.723 58.406 61.300 -0.285 0.000 1.418 261 I CB -0.172 37.505 38.000 -0.538 0.000 1.394 261 I HN 0.019 nan 8.210 nan 0.000 0.552 262 P HA 0.175 nan 4.420 nan 0.000 0.271 262 P C -2.429 174.826 177.300 -0.075 0.000 1.233 262 P CA -0.714 62.341 63.100 -0.075 0.000 0.789 262 P CB -0.386 31.296 31.700 -0.029 0.000 0.951 263 P HA 0.139 nan 4.420 nan 0.000 0.274 263 P C -0.799 176.500 177.300 -0.002 0.000 1.256 263 P CA -0.368 62.717 63.100 -0.025 0.000 0.795 263 P CB 0.273 31.965 31.700 -0.013 0.000 1.038 264 A N 1.674 124.500 122.820 0.009 0.000 2.567 264 A HA 0.153 4.472 4.320 -0.001 0.000 0.240 264 A C 0.678 178.283 177.584 0.035 0.000 1.053 264 A CA 0.443 52.498 52.037 0.031 0.000 0.755 264 A CB -0.864 18.155 19.000 0.031 0.000 0.978 264 A HN 0.483 nan 8.150 nan 0.000 0.507 265 S N -0.183 115.548 115.700 0.051 0.000 2.601 265 S HA 0.448 4.917 4.470 -0.001 0.000 0.271 265 S C 0.735 175.364 174.600 0.049 0.000 1.305 265 S CA 0.183 58.414 58.200 0.052 0.000 1.022 265 S CB 1.098 64.340 63.200 0.069 0.000 0.940 265 S HN 1.518 nan 8.310 nan 0.000 0.525 266 L N 3.068 124.315 121.223 0.040 0.000 3.064 266 L HA 0.539 4.878 4.340 -0.001 0.000 0.233 266 L C 0.258 177.150 176.870 0.037 0.000 1.333 266 L CA -0.061 54.800 54.840 0.035 0.000 1.140 266 L CB -1.224 nan 42.059 nan 0.000 1.519 266 L HN 0.587 nan 8.230 nan 0.000 0.493 267 K N 1.188 121.617 120.400 0.048 0.000 2.345 267 K HA 0.825 5.144 4.320 -0.001 0.000 0.255 267 K C 0.172 176.799 176.600 0.045 0.000 0.934 267 K CA -0.304 56.011 56.287 0.046 0.000 0.801 267 K CB 2.585 35.118 32.500 0.054 0.000 1.137 267 K HN 0.519 nan 8.250 nan 0.000 0.424 268 A N 2.312 125.152 122.820 0.033 0.000 2.406 268 A HA 0.090 4.409 4.320 -0.001 0.000 0.243 268 A C -0.378 177.219 177.584 0.021 0.000 1.082 268 A CA -0.225 51.827 52.037 0.026 0.000 0.786 268 A CB 0.065 19.076 19.000 0.019 0.000 1.029 268 A HN 0.682 nan 8.150 nan 0.000 0.495 269 D N 0.749 121.155 120.400 0.010 0.000 2.488 269 D HA 0.377 5.017 4.640 -0.001 0.000 0.238 269 D C 0.635 176.934 176.300 -0.003 0.000 1.138 269 D CA 1.255 55.249 54.000 -0.011 0.000 0.873 269 D CB 0.627 41.418 40.800 -0.016 0.000 1.183 269 D HN 0.732 nan 8.370 nan 0.000 0.458 270 A N 3.724 126.539 122.820 -0.007 0.000 2.351 270 A HA 0.466 4.785 4.320 -0.001 0.000 0.257 270 A C -2.102 175.489 177.584 0.011 0.000 1.087 270 A CA -1.050 50.992 52.037 0.008 0.000 0.798 270 A CB -0.068 18.943 19.000 0.017 0.000 1.033 270 A HN 0.382 nan 8.150 nan 0.000 0.488 271 P HA 0.320 nan 4.420 nan 0.000 0.271 271 P C -0.776 176.528 177.300 0.008 0.000 1.218 271 P CA 0.190 63.293 63.100 0.005 0.000 0.780 271 P CB 0.440 32.140 31.700 0.000 0.000 0.901 272 I N 1.192 121.752 120.570 -0.016 0.000 2.392 272 I HA 0.194 4.363 4.170 -0.001 0.000 0.295 272 I C 0.826 176.873 176.117 -0.118 0.000 0.985 272 I CA -0.711 60.544 61.300 -0.074 0.000 1.221 272 I CB 0.993 38.924 38.000 -0.115 0.000 1.366 272 I HN 0.326 nan 8.210 nan 0.000 0.467 273 D N 4.909 125.216 120.400 -0.154 0.000 2.472 273 D HA -0.039 4.600 4.640 -0.001 0.000 0.237 273 D C 0.981 177.204 176.300 -0.128 0.000 1.141 273 D CA 0.125 54.057 54.000 -0.114 0.000 0.875 273 D CB 0.923 41.662 40.800 -0.102 0.000 1.192 273 D HN 0.303 nan 8.370 nan 0.000 0.450 274 K N 1.611 121.965 120.400 -0.076 0.000 2.362 274 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 274 K C 2.008 178.572 176.600 -0.060 0.000 1.046 274 K CA 0.714 56.962 56.287 -0.065 0.000 0.952 274 K CB -0.563 31.911 32.500 -0.043 0.000 0.753 274 K HN 0.559 nan 8.250 nan 0.000 0.466 275 S N 1.157 116.824 115.700 -0.055 0.000 2.419 275 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 275 S C 1.841 176.434 174.600 -0.012 0.000 1.019 275 S CA 0.781 58.968 58.200 -0.021 0.000 0.982 275 S CB -0.293 62.907 63.200 0.000 0.000 0.789 275 S HN 0.081 nan 8.310 nan 0.000 0.490 276 I N 2.866 123.379 120.570 -0.096 0.000 2.756 276 I HA -0.063 4.106 4.170 -0.001 0.000 0.262 276 I C 1.521 177.631 176.117 -0.012 0.000 1.225 276 I CA 0.716 61.958 61.300 -0.097 0.000 1.472 276 I CB -1.525 36.271 38.000 -0.340 0.000 1.094 276 I HN 0.220 nan 8.210 nan 0.000 0.454 277 D N 1.167 121.546 120.400 -0.035 0.000 2.182 277 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 277 D C 1.364 177.643 176.300 -0.035 0.000 0.986 277 D CA 0.754 54.724 54.000 -0.049 0.000 0.847 277 D CB -0.162 40.597 40.800 -0.068 0.000 0.942 277 D HN 0.311 nan 8.370 nan 0.000 0.467 278 K N 0.300 120.707 120.400 0.012 0.000 2.524 278 K HA -0.091 4.228 4.320 -0.001 0.000 0.279 278 K C -0.584 176.073 176.600 0.094 0.000 0.993 278 K CA -0.143 56.135 56.287 -0.015 0.000 1.030 278 K CB 0.411 32.823 32.500 -0.146 0.000 0.891 278 K HN -0.074 nan 8.250 nan 0.000 0.488 279 W N 5.928 127.169 121.300 -0.098 0.000 2.335 279 W HA 0.283 4.942 4.660 -0.002 0.000 0.307 279 W C -1.144 175.260 176.519 -0.191 0.000 1.117 279 W CA -1.205 56.104 57.345 -0.061 0.000 1.228 279 W CB 0.110 29.550 29.460 -0.034 0.000 1.240 279 W HN 0.431 nan 8.180 nan 0.000 0.468 280 F N 5.062 125.111 119.950 0.165 0.000 2.404 280 F HA 0.327 4.854 4.527 0.000 0.000 0.345 280 F C -0.155 175.506 175.800 -0.233 0.000 1.110 280 F CA -0.387 57.645 58.000 0.054 0.000 1.130 280 F CB 0.543 39.587 39.000 0.073 0.000 1.129 280 F HN -0.012 nan 8.300 nan 0.000 0.500 281 F N 4.583 124.597 119.950 0.107 0.000 2.308 281 F HA 0.455 4.982 4.527 -0.001 0.000 0.370 281 F C 0.173 176.009 175.800 0.059 0.000 1.100 281 F CA -0.525 57.475 58.000 -0.000 0.000 1.108 281 F CB 0.336 39.233 39.000 -0.172 0.000 1.293 281 F HN 0.239 nan 8.300 nan 0.000 0.478 282 I N 0.000 120.670 120.570 0.167 0.000 2.984 282 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 282 I CA 0.000 61.376 61.300 0.127 0.000 1.566 282 I CB 0.000 38.052 38.000 0.086 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494