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 2ik0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVDIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPXXXXXXX XXVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEXE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSXSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASXKADA PIDKSIDKWF FIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.584 174.700 -0.193 0.000 1.109 1 T CA 0.000 61.995 62.100 -0.175 0.000 1.349 1 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 2 Y N 2.762 123.090 120.300 0.046 0.000 2.313 2 Y HA 0.623 5.226 4.550 0.089 0.000 0.332 2 Y C 1.414 177.361 175.900 0.078 0.000 1.071 2 Y CA -0.459 57.675 58.100 0.056 0.000 1.169 2 Y CB 1.251 39.741 38.460 0.050 0.000 1.192 2 Y HN 0.816 nan 8.280 nan 0.000 0.487 3 T N -1.972 112.732 114.554 0.251 0.000 2.645 3 T HA 0.808 5.202 4.350 0.073 0.000 0.273 3 T C -0.262 174.548 174.700 0.183 0.000 0.960 3 T CA -0.891 61.323 62.100 0.189 0.000 1.051 3 T CB 1.590 70.526 68.868 0.112 0.000 1.366 3 T HN 0.498 nan 8.240 nan 0.000 0.536 4 T N -1.296 113.349 114.554 0.150 0.000 2.907 4 T HA 0.698 5.092 4.350 0.073 0.000 0.292 4 T C -0.825 173.937 174.700 0.103 0.000 1.043 4 T CA -1.006 61.175 62.100 0.136 0.000 1.003 4 T CB 1.934 70.899 68.868 0.162 0.000 1.084 4 T HN 0.896 nan 8.240 nan 0.000 0.483 5 R N 1.682 122.250 120.500 0.113 0.000 2.388 5 R HA 0.361 4.745 4.340 0.073 0.000 0.314 5 R C -0.812 175.553 176.300 0.109 0.000 0.959 5 R CA -0.521 55.639 56.100 0.099 0.000 0.851 5 R CB 1.374 31.727 30.300 0.088 0.000 1.168 5 R HN 0.842 nan 8.270 nan 0.000 0.472 6 Q N 5.620 125.464 119.800 0.074 0.000 2.278 6 Q HA 0.287 4.671 4.340 0.073 0.000 0.257 6 Q C -0.718 175.320 176.000 0.064 0.000 0.928 6 Q CA -0.712 55.119 55.803 0.045 0.000 0.932 6 Q CB 1.020 29.812 28.738 0.090 0.000 1.221 6 Q HN 0.492 nan 8.270 nan 0.000 0.434 7 I N 3.834 124.431 120.570 0.046 0.000 2.359 7 I HA 0.518 4.732 4.170 0.073 0.000 0.294 7 I C 0.935 177.106 176.117 0.091 0.000 0.987 7 I CA 0.526 61.871 61.300 0.074 0.000 1.225 7 I CB 0.227 38.293 38.000 0.109 0.000 1.366 7 I HN 0.933 nan 8.210 nan 0.000 0.466 8 G N 4.867 113.734 108.800 0.111 0.000 2.741 8 G HA2 0.081 4.085 3.960 0.073 0.000 0.222 8 G HA3 0.081 4.085 3.960 0.073 0.000 0.222 8 G C -0.422 174.591 174.900 0.188 0.000 1.364 8 G CA -0.273 44.910 45.100 0.139 0.000 0.866 8 G HN 1.056 nan 8.290 nan 0.000 0.555 9 A N -0.149 122.770 122.820 0.165 0.000 2.301 9 A HA 0.722 5.086 4.320 0.073 0.000 0.312 9 A C 0.623 178.261 177.584 0.090 0.000 1.182 9 A CA 0.521 52.633 52.037 0.126 0.000 0.826 9 A CB 0.906 19.949 19.000 0.071 0.000 1.134 9 A HN 1.058 nan 8.150 nan 0.000 0.501 10 K N 1.794 122.159 120.400 -0.058 0.000 2.469 10 K HA -0.001 4.363 4.320 0.073 0.000 0.274 10 K C -0.163 176.273 176.600 -0.273 0.000 0.983 10 K CA 0.511 56.485 56.287 -0.522 0.000 0.974 10 K CB 0.036 32.271 32.500 -0.442 0.000 0.913 10 K HN 0.796 nan 8.250 nan 0.000 0.493 11 N N 0.716 119.215 118.700 -0.335 0.000 2.776 11 N HA -0.162 4.622 4.740 0.073 0.000 0.249 11 N C -0.845 174.682 175.510 0.029 0.000 1.111 11 N CA 1.483 54.504 53.050 -0.049 0.000 0.711 11 N CB -1.868 36.682 38.487 0.106 0.000 1.065 11 N HN 0.847 nan 8.380 nan 0.000 0.556 12 T N -3.674 110.884 114.554 0.008 0.000 2.901 12 T HA 0.665 5.059 4.350 0.073 0.000 0.293 12 T C 1.359 176.107 174.700 0.080 0.000 1.084 12 T CA -0.962 61.176 62.100 0.063 0.000 1.008 12 T CB 1.531 70.445 68.868 0.076 0.000 1.170 12 T HN -0.039 nan 8.240 nan 0.000 0.509 13 L N 0.120 121.385 121.223 0.070 0.000 2.265 13 L HA 0.010 4.394 4.340 0.073 0.000 0.215 13 L C 2.302 179.220 176.870 0.081 0.000 1.117 13 L CA 1.269 56.147 54.840 0.063 0.000 0.782 13 L CB -0.470 41.618 42.059 0.049 0.000 0.914 13 L HN 0.726 nan 8.230 nan 0.000 0.441 14 E N -1.329 118.930 120.200 0.098 0.000 2.435 14 E HA -0.095 4.299 4.350 0.073 0.000 0.195 14 E C 0.104 176.782 176.600 0.129 0.000 1.029 14 E CA -0.045 56.414 56.400 0.098 0.000 0.865 14 E CB -0.030 29.723 29.700 0.088 0.000 0.833 14 E HN 0.288 nan 8.360 nan 0.000 0.510 15 Y N 2.393 122.702 120.300 0.015 0.000 2.620 15 Y HA 0.050 4.646 4.550 0.076 0.000 0.330 15 Y C -0.333 175.560 175.900 -0.010 0.000 1.186 15 Y CA 0.066 58.172 58.100 0.011 0.000 1.467 15 Y CB 0.254 38.717 38.460 0.004 0.000 1.262 15 Y HN -0.260 nan 8.280 nan 0.000 0.550 16 K N 4.973 125.101 120.400 -0.454 0.000 2.523 16 K HA 0.616 4.980 4.320 0.073 0.000 0.257 16 K C -1.848 174.395 176.600 -0.596 0.000 0.932 16 K CA -1.105 54.866 56.287 -0.527 0.000 0.812 16 K CB 2.501 34.830 32.500 -0.285 0.000 1.326 16 K HN 0.347 nan 8.250 nan 0.000 0.433 17 V N 3.020 122.576 119.914 -0.596 0.000 2.444 17 V HA 0.372 4.536 4.120 0.073 0.000 0.294 17 V C -1.280 174.626 176.094 -0.313 0.000 1.022 17 V CA -0.829 61.267 62.300 -0.339 0.000 0.850 17 V CB 0.620 32.285 31.823 -0.263 0.000 0.992 17 V HN 0.587 nan 8.190 nan 0.000 0.426 18 Y N 3.981 124.229 120.300 -0.086 0.000 2.387 18 Y HA 0.599 5.183 4.550 0.057 0.000 0.330 18 Y C 0.422 176.314 175.900 -0.015 0.000 1.133 18 Y CA -0.841 57.232 58.100 -0.045 0.000 1.152 18 Y CB 1.397 39.841 38.460 -0.027 0.000 1.215 18 Y HN 0.436 nan 8.280 nan 0.000 0.466 19 I N 2.706 123.358 120.570 0.136 0.000 2.395 19 I HA 0.197 4.411 4.170 0.073 0.000 0.289 19 I C -0.310 175.904 176.117 0.163 0.000 1.023 19 I CA -0.280 61.083 61.300 0.105 0.000 1.350 19 I CB 0.888 38.888 38.000 -0.001 0.000 1.409 19 I HN 0.585 nan 8.210 nan 0.000 0.507 20 E N 5.757 126.067 120.200 0.183 0.000 2.183 20 E HA 0.341 4.735 4.350 0.073 0.000 0.271 20 E C -0.803 175.943 176.600 0.244 0.000 0.919 20 E CA -0.941 55.560 56.400 0.169 0.000 0.781 20 E CB 2.280 32.048 29.700 0.113 0.000 1.140 20 E HN 0.334 nan 8.360 nan 0.000 0.402 21 K N 2.936 123.445 120.400 0.182 0.000 2.339 21 K HA 0.083 4.447 4.320 0.073 0.000 0.264 21 K C -0.972 175.634 176.600 0.010 0.000 0.986 21 K CA -0.396 55.933 56.287 0.069 0.000 0.866 21 K CB 0.564 33.108 32.500 0.074 0.000 1.103 21 K HN 0.431 nan 8.250 nan 0.000 0.441 22 D N 3.899 124.283 120.400 -0.027 0.000 2.686 22 D HA -0.214 4.470 4.640 0.073 0.000 0.235 22 D C 0.683 176.986 176.300 0.004 0.000 1.160 22 D CA 1.686 55.675 54.000 -0.018 0.000 0.645 22 D CB -1.128 39.654 40.800 -0.030 0.000 1.039 22 D HN 1.095 nan 8.370 nan 0.000 0.423 23 G N -1.845 106.967 108.800 0.020 0.000 2.217 23 G HA2 -0.173 3.831 3.960 0.073 0.000 0.246 23 G HA3 -0.173 3.831 3.960 0.073 0.000 0.246 23 G C 0.417 175.328 174.900 0.017 0.000 0.990 23 G CA 0.975 46.087 45.100 0.019 0.000 0.627 23 G HN 1.036 nan 8.290 nan 0.000 0.522 24 K N 0.916 121.331 120.400 0.025 0.000 2.274 24 K HA 0.810 5.174 4.320 0.073 0.000 0.262 24 K C -2.592 174.030 176.600 0.036 0.000 0.961 24 K CA -1.505 54.791 56.287 0.016 0.000 0.833 24 K CB 1.058 33.567 32.500 0.015 0.000 1.102 24 K HN 0.150 nan 8.250 nan 0.000 0.436 25 P HA 0.110 nan 4.420 nan 0.000 0.264 25 P C -0.105 177.235 177.300 0.067 0.000 1.193 25 P CA -0.253 62.864 63.100 0.029 0.000 0.763 25 P CB 0.840 32.480 31.700 -0.099 0.000 0.810 26 V N 0.311 120.299 119.914 0.123 0.000 3.126 26 V HA 0.636 4.800 4.120 0.073 0.000 0.314 26 V C -0.034 176.145 176.094 0.142 0.000 1.138 26 V CA -1.112 61.267 62.300 0.132 0.000 1.034 26 V CB 1.886 33.805 31.823 0.161 0.000 1.075 26 V HN 0.408 nan 8.190 nan 0.000 0.442 27 S N 1.125 116.908 115.700 0.138 0.000 2.488 27 S HA 0.481 4.994 4.470 0.073 0.000 0.278 27 S C 1.307 175.937 174.600 0.050 0.000 1.259 27 S CA 0.094 58.360 58.200 0.109 0.000 1.061 27 S CB 0.627 63.910 63.200 0.138 0.000 0.910 27 S HN 1.697 nan 8.310 nan 0.000 0.491 28 A N 5.808 128.632 122.820 0.006 0.000 2.067 28 A HA 0.059 4.423 4.320 0.073 0.000 0.219 28 A C 1.605 179.170 177.584 -0.032 0.000 1.158 28 A CA 0.818 52.825 52.037 -0.050 0.000 0.661 28 A CB -0.522 18.422 19.000 -0.092 0.000 0.801 28 A HN 0.874 nan 8.150 nan 0.000 0.452 29 F N -0.017 119.770 119.950 -0.272 0.000 2.179 29 F HA 0.070 4.637 4.527 0.067 0.000 0.292 29 F C 1.989 177.610 175.800 -0.298 0.000 1.089 29 F CA 1.554 59.332 58.000 -0.370 0.000 1.295 29 F CB -0.654 37.995 39.000 -0.586 0.000 1.041 29 F HN 0.458 nan 8.300 nan 0.000 0.487 30 H N -2.276 116.906 119.070 0.187 0.000 2.681 30 H HA 0.124 4.729 4.556 0.081 0.000 0.268 30 H C 1.071 176.508 175.328 0.182 0.000 0.967 30 H CA 0.575 56.754 56.048 0.219 0.000 1.233 30 H CB 0.459 30.373 29.762 0.253 0.000 1.445 30 H HN 0.061 nan 8.280 nan 0.000 0.494 31 D N 0.523 121.057 120.400 0.223 0.000 2.367 31 D HA 0.037 4.721 4.640 0.073 0.000 0.207 31 D C 0.158 176.540 176.300 0.135 0.000 1.034 31 D CA 0.374 54.493 54.000 0.198 0.000 0.861 31 D CB 0.735 41.651 40.800 0.194 0.000 0.943 31 D HN 0.242 nan 8.370 nan 0.000 0.515 32 I N 3.311 123.898 120.570 0.030 0.000 2.312 32 I HA 0.202 4.416 4.170 0.073 0.000 0.291 32 I C -2.296 173.792 176.117 -0.049 0.000 1.031 32 I CA -2.548 58.727 61.300 -0.040 0.000 1.293 32 I CB 0.426 38.301 38.000 -0.208 0.000 1.403 32 I HN -0.365 nan 8.210 nan 0.000 0.484 33 P HA 0.002 nan 4.420 nan 0.000 0.265 33 P C 0.915 178.135 177.300 -0.132 0.000 1.193 33 P CA -0.305 62.784 63.100 -0.017 0.000 0.765 33 P CB 0.886 32.628 31.700 0.069 0.000 0.823 34 L N 4.206 125.258 121.223 -0.286 0.000 2.042 34 L HA -0.104 4.280 4.340 0.073 0.000 0.210 34 L C 0.249 176.810 176.870 -0.514 0.000 1.076 34 L CA 1.800 56.335 54.840 -0.507 0.000 0.749 34 L CB -1.039 40.462 42.059 -0.930 0.000 0.893 34 L HN 0.248 nan 8.230 nan 0.000 0.432 35 Y N -1.064 119.117 120.300 -0.199 0.000 2.328 35 Y HA 0.513 5.109 4.550 0.077 0.000 0.337 35 Y C 1.112 176.928 175.900 -0.141 0.000 1.008 35 Y CA -0.246 57.713 58.100 -0.235 0.000 1.129 35 Y CB 1.174 39.480 38.460 -0.256 0.000 1.185 35 Y HN 0.032 nan 8.280 nan 0.000 0.476 36 A N 1.507 124.328 122.820 0.001 0.000 1.935 36 A HA -0.009 4.354 4.320 0.073 0.000 0.214 36 A C 0.228 177.806 177.584 -0.010 0.000 1.178 36 A CA 1.384 53.427 52.037 0.011 0.000 0.640 36 A CB 0.089 19.091 19.000 0.004 0.000 0.825 36 A HN 0.641 nan 8.150 nan 0.000 0.447 37 D N -1.402 118.968 120.400 -0.051 0.000 2.323 37 D HA 0.197 4.881 4.640 0.073 0.000 0.242 37 D C 0.392 176.589 176.300 -0.172 0.000 1.347 37 D CA -0.405 53.541 54.000 -0.091 0.000 0.988 37 D CB 0.827 41.576 40.800 -0.085 0.000 1.314 37 D HN 0.097 nan 8.370 nan 0.000 0.564 38 K N 1.802 122.052 120.400 -0.249 0.000 2.057 38 K HA -0.198 4.166 4.320 0.073 0.000 0.207 38 K C 1.879 178.236 176.600 -0.404 0.000 1.049 38 K CA 2.065 58.014 56.287 -0.564 0.000 0.931 38 K CB 0.263 32.348 32.500 -0.692 0.000 0.714 38 K HN 0.427 nan 8.250 nan 0.000 0.440 39 E N 1.017 121.066 120.200 -0.252 0.000 2.118 39 E HA -0.173 4.221 4.350 0.073 0.000 0.195 39 E C 1.299 177.804 176.600 -0.158 0.000 0.992 39 E CA 1.670 57.962 56.400 -0.181 0.000 0.804 39 E CB -0.525 29.100 29.700 -0.124 0.000 0.741 39 E HN 0.413 nan 8.360 nan 0.000 0.458 40 N N 0.544 119.148 118.700 -0.160 0.000 2.214 40 N HA 0.012 4.795 4.740 0.073 0.000 0.214 40 N C -0.407 175.002 175.510 -0.169 0.000 1.132 40 N CA 0.233 53.206 53.050 -0.130 0.000 0.856 40 N CB 0.688 39.118 38.487 -0.095 0.000 1.020 40 N HN 0.313 nan 8.380 nan 0.000 0.509 41 N N 1.094 119.640 118.700 -0.257 0.000 2.727 41 N HA -0.167 4.617 4.740 0.073 0.000 0.249 41 N C -0.792 174.367 175.510 -0.586 0.000 1.048 41 N CA 0.697 53.492 53.050 -0.426 0.000 0.714 41 N CB -0.933 37.427 38.487 -0.213 0.000 0.959 41 N HN 0.274 nan 8.380 nan 0.000 0.544 42 I N 0.967 121.283 120.570 -0.424 0.000 2.325 42 I HA 0.291 4.505 4.170 0.073 0.000 0.291 42 I C 0.798 176.659 176.117 -0.427 0.000 1.019 42 I CA -0.282 60.831 61.300 -0.311 0.000 1.302 42 I CB -0.243 37.678 38.000 -0.130 0.000 1.401 42 I HN -0.100 nan 8.210 nan 0.000 0.485 43 F N 4.402 124.270 119.950 -0.136 0.000 2.425 43 F HA 0.386 4.953 4.527 0.067 0.000 0.331 43 F C 0.965 176.678 175.800 -0.145 0.000 1.085 43 F CA -0.731 57.079 58.000 -0.317 0.000 1.028 43 F CB 0.745 39.333 39.000 -0.687 0.000 1.177 43 F HN 0.353 nan 8.300 nan 0.000 0.487 44 N N 3.114 121.830 118.700 0.027 0.000 2.458 44 N HA 0.207 4.991 4.740 0.073 0.000 0.270 44 N C -0.719 174.866 175.510 0.125 0.000 1.102 44 N CA -0.055 53.017 53.050 0.037 0.000 0.967 44 N CB 1.254 39.722 38.487 -0.031 0.000 1.078 44 N HN 0.641 nan 8.380 nan 0.000 0.471 45 M N 2.664 122.319 119.600 0.093 0.000 2.227 45 M HA 0.292 4.816 4.480 0.073 0.000 0.335 45 M C -1.256 174.978 176.300 -0.110 0.000 1.053 45 M CA -0.811 54.509 55.300 0.034 0.000 0.973 45 M CB 1.132 33.705 32.600 -0.044 0.000 1.623 45 M HN 0.029 nan 8.290 nan 0.000 0.434 46 V N 5.914 125.734 119.914 -0.156 0.000 2.432 46 V HA 0.226 4.390 4.120 0.073 0.000 0.271 46 V C -0.097 175.861 176.094 -0.227 0.000 1.046 46 V CA -0.581 61.599 62.300 -0.200 0.000 0.945 46 V CB 1.079 32.786 31.823 -0.193 0.000 0.992 46 V HN 0.662 nan 8.190 nan 0.000 0.471 47 V N 5.224 124.998 119.914 -0.233 0.000 2.498 47 V HA 0.241 4.404 4.120 0.073 0.000 0.279 47 V C 0.697 176.683 176.094 -0.181 0.000 1.048 47 V CA -0.116 62.047 62.300 -0.228 0.000 0.967 47 V CB 1.321 32.988 31.823 -0.260 0.000 0.988 47 V HN 0.895 nan 8.190 nan 0.000 0.473 48 D N 3.261 123.569 120.400 -0.153 0.000 2.369 48 D HA 0.254 4.937 4.640 0.073 0.000 0.231 48 D C 0.352 176.595 176.300 -0.095 0.000 0.967 48 D CA 1.060 54.999 54.000 -0.103 0.000 0.905 48 D CB 0.830 41.590 40.800 -0.067 0.000 1.044 48 D HN 0.394 nan 8.370 nan 0.000 0.487 49 I N 2.301 122.789 120.570 -0.136 0.000 2.439 49 I HA 0.228 4.442 4.170 0.073 0.000 0.283 49 I C -2.603 173.413 176.117 -0.169 0.000 1.023 49 I CA -2.196 58.978 61.300 -0.210 0.000 1.100 49 I CB 2.647 40.331 38.000 -0.527 0.000 1.238 49 I HN -0.339 nan 8.210 nan 0.000 0.445 50 P HA 0.068 nan 4.420 nan 0.000 0.268 50 P C -0.356 176.870 177.300 -0.122 0.000 1.205 50 P CA -0.359 62.690 63.100 -0.086 0.000 0.771 50 P CB 0.499 32.192 31.700 -0.012 0.000 0.858 51 R N 3.250 123.628 120.500 -0.204 0.000 2.583 51 R HA -0.103 4.281 4.340 0.073 0.000 0.274 51 R C -0.016 176.157 176.300 -0.211 0.000 0.998 51 R CA 0.468 56.340 56.100 -0.379 0.000 1.081 51 R CB -0.230 29.633 30.300 -0.728 0.000 0.940 51 R HN 0.554 nan 8.270 nan 0.000 0.413 52 W N 0.636 121.870 121.300 -0.109 0.000 2.829 52 W HA -0.246 4.461 4.660 0.078 0.000 0.293 52 W C 0.020 176.322 176.519 -0.360 0.000 1.133 52 W CA 0.979 58.156 57.345 -0.280 0.000 0.572 52 W CB -2.825 26.509 29.460 -0.210 0.000 2.175 52 W HN 0.713 nan 8.180 nan 0.000 1.311 53 T N -2.516 112.059 114.554 0.034 0.000 2.937 53 T HA 0.678 5.072 4.350 0.073 0.000 0.283 53 T C 0.828 175.642 174.700 0.190 0.000 1.012 53 T CA 0.236 62.374 62.100 0.063 0.000 0.997 53 T CB 2.113 71.015 68.868 0.058 0.000 1.136 53 T HN -0.082 nan 8.240 nan 0.000 0.551 54 N N -0.345 118.501 118.700 0.243 0.000 2.445 54 N HA 0.358 5.142 4.740 0.073 0.000 0.204 54 N C 0.453 176.196 175.510 0.388 0.000 1.098 54 N CA -0.014 53.261 53.050 0.374 0.000 0.859 54 N CB 0.275 38.987 38.487 0.375 0.000 1.249 54 N HN 0.904 nan 8.380 nan 0.000 0.462 55 A N 1.273 124.264 122.820 0.285 0.000 2.524 55 A HA 0.064 4.428 4.320 0.073 0.000 0.250 55 A C 0.325 177.871 177.584 -0.065 0.000 1.078 55 A CA 0.286 52.288 52.037 -0.060 0.000 0.761 55 A CB 0.158 19.089 19.000 -0.115 0.000 1.012 55 A HN -0.045 nan 8.150 nan 0.000 0.500 56 K N 4.113 124.448 120.400 -0.109 0.000 2.150 56 K HA 0.298 4.662 4.320 0.073 0.000 0.261 56 K C -0.837 175.725 176.600 -0.063 0.000 1.127 56 K CA 0.216 56.491 56.287 -0.019 0.000 0.989 56 K CB -0.616 31.917 32.500 0.055 0.000 1.475 56 K HN 0.676 nan 8.250 nan 0.000 0.391 57 L N 3.913 125.092 121.223 -0.073 0.000 2.334 57 L HA 0.412 4.795 4.340 0.073 0.000 0.277 57 L C 0.597 177.449 176.870 -0.028 0.000 1.075 57 L CA -0.395 54.428 54.840 -0.028 0.000 0.804 57 L CB 0.979 43.046 42.059 0.013 0.000 1.174 57 L HN 0.519 nan 8.230 nan 0.000 0.438 58 E N 2.632 122.813 120.200 -0.031 0.000 2.392 58 E HA 0.407 4.801 4.350 0.073 0.000 0.279 58 E C -1.101 175.446 176.600 -0.089 0.000 0.964 58 E CA -0.951 55.422 56.400 -0.044 0.000 0.777 58 E CB 1.887 31.579 29.700 -0.012 0.000 1.249 58 E HN 0.380 nan 8.360 nan 0.000 0.449 59 I N 2.126 122.620 120.570 -0.128 0.000 2.742 59 I HA 0.006 4.220 4.170 0.073 0.000 0.287 59 I C -0.039 175.995 176.117 -0.137 0.000 1.186 59 I CA 0.666 61.868 61.300 -0.164 0.000 1.417 59 I CB 0.263 38.124 38.000 -0.231 0.000 1.377 59 I HN 0.455 nan 8.210 nan 0.000 0.556 60 T N 6.541 121.029 114.554 -0.110 0.000 2.799 60 T HA 0.214 4.608 4.350 0.073 0.000 0.286 60 T C 0.937 175.629 174.700 -0.014 0.000 0.973 60 T CA -0.829 61.235 62.100 -0.060 0.000 1.035 60 T CB 1.786 70.624 68.868 -0.051 0.000 0.932 60 T HN 0.519 nan 8.240 nan 0.000 0.469 61 K N 1.322 121.737 120.400 0.025 0.000 2.305 61 K HA -0.042 4.322 4.320 0.073 0.000 0.199 61 K C 2.007 178.689 176.600 0.138 0.000 1.047 61 K CA 0.716 57.082 56.287 0.133 0.000 0.976 61 K CB 0.264 32.862 32.500 0.162 0.000 0.765 61 K HN 0.780 nan 8.250 nan 0.000 0.474 62 E N 0.738 120.986 120.200 0.080 0.000 2.474 62 E HA 0.037 4.431 4.350 0.073 0.000 0.195 62 E C -0.372 176.262 176.600 0.057 0.000 1.039 62 E CA 0.028 56.469 56.400 0.068 0.000 0.881 62 E CB 0.357 30.089 29.700 0.053 0.000 0.970 62 E HN 0.152 nan 8.360 nan 0.000 0.486 63 E N 1.236 121.466 120.200 0.051 0.000 2.202 63 E HA 0.233 4.626 4.350 0.073 0.000 0.272 63 E C -0.862 175.785 176.600 0.078 0.000 0.951 63 E CA -0.801 55.630 56.400 0.052 0.000 0.813 63 E CB 1.753 31.469 29.700 0.026 0.000 1.151 63 E HN -0.046 nan 8.360 nan 0.000 0.398 64 T N 3.018 117.630 114.554 0.096 0.000 2.867 64 T HA 0.062 4.456 4.350 0.073 0.000 0.297 64 T C 1.082 175.883 174.700 0.169 0.000 0.989 64 T CA 0.243 62.411 62.100 0.114 0.000 1.159 64 T CB -0.045 68.876 68.868 0.088 0.000 0.928 64 T HN 0.543 nan 8.240 nan 0.000 0.538 65 L N 1.799 123.116 121.223 0.157 0.000 5.081 65 L HA -0.278 4.106 4.340 0.073 0.000 0.423 65 L C 0.400 177.338 176.870 0.113 0.000 1.019 65 L CA 0.172 55.118 54.840 0.177 0.000 1.223 65 L CB -1.641 40.565 42.059 0.246 0.000 1.940 65 L HN 0.894 nan 8.230 nan 0.000 0.675 66 N N -1.674 117.062 118.700 0.059 0.000 2.696 66 N HA -0.108 4.676 4.740 0.073 0.000 0.256 66 N C -1.953 173.472 175.510 -0.143 0.000 1.031 66 N CA 0.994 54.035 53.050 -0.015 0.000 0.730 66 N CB -0.922 37.587 38.487 0.038 0.000 0.894 66 N HN 0.420 nan 8.380 nan 0.000 0.544 67 P HA 0.166 nan 4.420 nan 0.000 0.272 67 P C 0.645 177.734 177.300 -0.352 0.000 1.240 67 P CA -0.196 62.559 63.100 -0.575 0.000 0.791 67 P CB 0.880 31.893 31.700 -1.144 0.000 0.978 68 I N 2.212 122.584 120.570 -0.331 0.000 2.441 68 I HA 0.253 4.467 4.170 0.073 0.000 0.287 68 I C 0.917 176.887 176.117 -0.246 0.000 1.049 68 I CA -0.218 60.946 61.300 -0.226 0.000 1.381 68 I CB 0.070 37.967 38.000 -0.173 0.000 1.409 68 I HN 0.303 nan 8.210 nan 0.000 0.523 69 I N 2.538 123.028 120.570 -0.132 0.000 3.174 69 I HA 0.501 4.715 4.170 0.073 0.000 0.313 69 I C -0.832 175.303 176.117 0.030 0.000 1.155 69 I CA -1.081 60.184 61.300 -0.058 0.000 0.977 69 I CB 1.908 39.865 38.000 -0.072 0.000 1.248 69 I HN 0.480 nan 8.210 nan 0.000 0.453 70 Q N 1.945 121.792 119.800 0.077 0.000 2.286 70 Q HA 0.161 4.545 4.340 0.073 0.000 0.257 70 Q C -0.755 175.221 176.000 -0.040 0.000 0.941 70 Q CA -0.371 55.426 55.803 -0.010 0.000 0.912 70 Q CB 1.035 29.728 28.738 -0.075 0.000 1.192 70 Q HN 0.655 nan 8.270 nan 0.000 0.410 71 D N 1.674 122.042 120.400 -0.053 0.000 2.423 71 D HA 0.075 4.759 4.640 0.073 0.000 0.238 71 D C -0.865 175.404 176.300 -0.051 0.000 1.142 71 D CA 0.543 54.521 54.000 -0.037 0.000 0.884 71 D CB 0.779 41.568 40.800 -0.018 0.000 1.199 71 D HN 0.571 nan 8.370 nan 0.000 0.438 72 T N -0.256 114.283 114.554 -0.025 0.000 2.906 72 T HA 0.578 4.972 4.350 0.073 0.000 0.295 72 T C -0.670 174.027 174.700 -0.005 0.000 1.061 72 T CA -1.146 60.944 62.100 -0.017 0.000 1.000 72 T CB 1.673 70.538 68.868 -0.005 0.000 1.103 72 T HN 0.338 nan 8.240 nan 0.000 0.486 73 K N 0.856 121.256 120.400 0.000 0.000 2.507 73 K HA 0.417 4.780 4.320 0.073 0.000 0.252 73 K C -0.649 175.956 176.600 0.008 0.000 0.943 73 K CA -0.771 55.518 56.287 0.002 0.000 0.808 73 K CB 0.728 33.226 32.500 -0.003 0.000 1.142 73 K HN 0.772 nan 8.250 nan 0.000 0.426 74 K N 2.646 123.051 120.400 0.009 0.000 3.156 74 K HA -0.263 4.101 4.320 0.073 0.000 0.266 74 K C 0.497 177.107 176.600 0.016 0.000 0.966 74 K CA 0.795 57.089 56.287 0.011 0.000 0.719 74 K CB -1.589 30.916 32.500 0.010 0.000 1.333 74 K HN 1.169 nan 8.250 nan 0.000 0.468 75 G N -0.762 108.049 108.800 0.017 0.000 2.176 75 G HA2 -0.301 3.703 3.960 0.073 0.000 0.253 75 G HA3 -0.301 3.703 3.960 0.073 0.000 0.253 75 G C -0.163 174.753 174.900 0.027 0.000 0.979 75 G CA 0.488 45.601 45.100 0.021 0.000 0.641 75 G HN 0.166 nan 8.290 nan 0.000 0.530 76 K N 0.524 120.941 120.400 0.028 0.000 2.185 76 K HA 0.606 4.969 4.320 0.073 0.000 0.269 76 K C 0.776 177.395 176.600 0.032 0.000 0.987 76 K CA -0.827 55.486 56.287 0.044 0.000 0.865 76 K CB 1.597 34.129 32.500 0.052 0.000 1.090 76 K HN 0.266 nan 8.250 nan 0.000 0.450 77 L N 2.401 123.648 121.223 0.041 0.000 2.490 77 L HA 0.147 4.531 4.340 0.073 0.000 0.274 77 L C 1.038 177.867 176.870 -0.069 0.000 1.201 77 L CA 0.071 54.882 54.840 -0.049 0.000 0.869 77 L CB 0.158 42.183 42.059 -0.058 0.000 1.123 77 L HN 0.373 nan 8.230 nan 0.000 0.484 78 R N 3.108 123.497 120.500 -0.185 0.000 2.265 78 R HA 0.469 4.853 4.340 0.073 0.000 0.319 78 R C -1.555 174.576 176.300 -0.281 0.000 1.006 78 R CA -0.401 55.634 56.100 -0.108 0.000 0.880 78 R CB 0.632 30.900 30.300 -0.053 0.000 1.077 78 R HN 0.337 nan 8.270 nan 0.000 0.454 79 F N 3.688 123.672 119.950 0.056 0.000 2.493 79 F HA 0.301 4.873 4.527 0.075 0.000 0.329 79 F C -0.007 175.842 175.800 0.081 0.000 1.126 79 F CA -0.993 57.057 58.000 0.084 0.000 0.937 79 F CB 1.986 41.031 39.000 0.075 0.000 1.146 79 F HN 0.122 nan 8.300 nan 0.000 0.442 80 V N 4.768 124.855 119.914 0.288 0.000 2.655 80 V HA 0.202 4.366 4.120 0.073 0.000 0.300 80 V C 0.490 176.683 176.094 0.165 0.000 1.044 80 V CA -0.595 61.811 62.300 0.176 0.000 1.095 80 V CB 0.201 32.123 31.823 0.166 0.000 0.952 80 V HN 0.558 nan 8.190 nan 0.000 0.485 81 R N 3.038 123.566 120.500 0.046 0.000 2.528 81 R HA 0.314 4.698 4.340 0.073 0.000 0.271 81 R C -0.149 176.256 176.300 0.174 0.000 1.056 81 R CA -0.752 55.408 56.100 0.100 0.000 1.117 81 R CB 0.140 30.369 30.300 -0.118 0.000 1.085 81 R HN 0.610 nan 8.270 nan 0.000 0.530 82 N N 0.606 119.505 118.700 0.332 0.000 2.442 82 N HA 0.068 4.852 4.740 0.073 0.000 0.265 82 N C -0.669 175.164 175.510 0.538 0.000 1.138 82 N CA 0.146 53.445 53.050 0.416 0.000 0.956 82 N CB 0.563 39.230 38.487 0.300 0.000 1.067 82 N HN 0.350 nan 8.380 nan 0.000 0.474 83 C N 3.755 123.311 119.300 0.426 0.000 2.291 83 C HA 0.273 4.777 4.460 0.073 0.000 0.322 83 C C 0.527 175.636 174.990 0.198 0.000 1.205 83 C CA -1.192 57.980 59.018 0.257 0.000 1.495 83 C CB -1.353 26.425 27.740 0.063 0.000 2.127 83 C HN 0.659 nan 8.230 nan 0.000 0.452 84 F N 7.150 126.842 119.950 -0.431 0.000 2.629 84 F HA 0.196 4.768 4.527 0.074 0.000 0.377 84 F C -1.130 174.370 175.800 -0.500 0.000 1.101 84 F CA -1.017 56.410 58.000 -0.955 0.000 1.301 84 F CB 0.922 38.747 39.000 -1.959 0.000 1.062 84 F HN 0.455 nan 8.300 nan 0.000 0.583 85 P HA 0.060 nan 4.420 nan 0.000 0.258 85 P C -0.988 176.060 177.300 -0.419 0.000 1.416 85 P CA 0.242 62.409 63.100 -1.555 0.000 0.927 85 P CB -0.264 30.592 31.700 -1.406 0.000 1.444 86 H N -0.397 118.791 119.070 0.196 0.000 2.505 86 H HA 0.299 4.899 4.556 0.073 0.000 0.351 86 H C 0.124 175.764 175.328 0.519 0.000 1.151 86 H CA -0.193 56.074 56.048 0.366 0.000 1.339 86 H CB 0.689 30.694 29.762 0.404 0.000 1.483 86 H HN 0.091 nan 8.280 nan 0.000 0.558 87 H N 1.779 121.083 119.070 0.390 0.000 2.685 87 H HA 0.341 4.943 4.556 0.076 0.000 0.307 87 H C 0.692 176.236 175.328 0.361 0.000 1.017 87 H CA -0.186 55.985 56.048 0.204 0.000 1.237 87 H CB 0.056 29.776 29.762 -0.070 0.000 1.409 87 H HN 1.014 nan 8.280 nan 0.000 0.488 88 G N 3.268 112.276 108.800 0.346 0.000 2.574 88 G HA2 -0.372 3.632 3.960 0.073 0.000 0.282 88 G HA3 -0.372 3.632 3.960 0.073 0.000 0.282 88 G C -0.768 174.324 174.900 0.321 0.000 1.257 88 G CA 0.195 45.456 45.100 0.269 0.000 0.956 88 G HN 0.643 nan 8.290 nan 0.000 0.560 89 Y N 0.851 121.180 120.300 0.049 0.000 2.425 89 Y HA 0.403 5.004 4.550 0.086 0.000 0.331 89 Y C 1.898 177.489 175.900 -0.516 0.000 1.157 89 Y CA 0.607 58.478 58.100 -0.383 0.000 1.372 89 Y CB 0.791 39.039 38.460 -0.353 0.000 1.253 89 Y HN 0.608 nan 8.280 nan 0.000 0.536 90 I N -0.759 119.300 120.570 -0.851 0.000 3.875 90 I HA 0.294 4.508 4.170 0.073 0.000 0.329 90 I C -0.565 174.988 176.117 -0.941 0.000 1.295 90 I CA -0.019 60.820 61.300 -0.770 0.000 1.129 90 I CB -0.192 37.386 38.000 -0.704 0.000 1.008 90 I HN 0.494 nan 8.210 nan 0.000 0.413 91 H N -0.256 118.576 119.070 -0.398 0.000 2.894 91 H HA 0.472 5.070 4.556 0.071 0.000 0.368 91 H C -0.574 174.606 175.328 -0.248 0.000 1.181 91 H CA -1.060 54.813 56.048 -0.291 0.000 1.146 91 H CB 0.532 30.188 29.762 -0.176 0.000 1.839 91 H HN -0.024 nan 8.280 nan 0.000 0.557 92 N N 1.400 120.035 118.700 -0.108 0.000 2.438 92 N HA -0.018 4.766 4.740 0.073 0.000 0.267 92 N C -1.116 174.350 175.510 -0.074 0.000 1.222 92 N CA 0.284 53.263 53.050 -0.119 0.000 0.930 92 N CB 0.261 38.660 38.487 -0.147 0.000 1.083 92 N HN 0.484 nan 8.380 nan 0.000 0.476 93 Y N 1.322 121.487 120.300 -0.226 0.000 2.341 93 Y HA 0.585 5.178 4.550 0.070 0.000 0.337 93 Y C 0.613 176.362 175.900 -0.252 0.000 1.014 93 Y CA -0.170 57.794 58.100 -0.228 0.000 1.111 93 Y CB 0.950 39.241 38.460 -0.282 0.000 1.194 93 Y HN 0.582 nan 8.280 nan 0.000 0.462 94 G N 2.250 110.681 108.800 -0.615 0.000 2.694 94 G HA2 0.727 4.730 3.960 0.073 0.000 0.246 94 G HA3 0.727 4.730 3.960 0.073 0.000 0.246 94 G C -1.949 172.590 174.900 -0.601 0.000 1.205 94 G CA -0.328 44.487 45.100 -0.475 0.000 0.891 94 G HN 0.975 nan 8.290 nan 0.000 0.515 95 A N -1.334 121.202 122.820 -0.474 0.000 2.606 95 A HA 0.723 5.087 4.320 0.073 0.000 0.293 95 A C -1.971 175.393 177.584 -0.368 0.000 1.082 95 A CA -0.594 51.172 52.037 -0.452 0.000 0.685 95 A CB 1.196 20.009 19.000 -0.312 0.000 1.284 95 A HN 0.703 nan 8.150 nan 0.000 0.408 96 F N 2.103 121.890 119.950 -0.271 0.000 2.411 96 F HA 0.468 5.034 4.527 0.064 0.000 0.355 96 F C -1.718 173.944 175.800 -0.230 0.000 1.117 96 F CA -2.372 55.464 58.000 -0.273 0.000 1.139 96 F CB 0.976 39.770 39.000 -0.344 0.000 1.120 96 F HN 0.277 nan 8.300 nan 0.000 0.493 97 P HA 0.024 nan 4.420 nan 0.000 0.274 97 P C -0.654 176.495 177.300 -0.253 0.000 1.256 97 P CA -0.029 63.005 63.100 -0.110 0.000 0.795 97 P CB 0.616 32.231 31.700 -0.142 0.000 1.038 98 Q N -2.733 116.762 119.800 -0.508 0.000 2.480 98 Q HA -0.163 4.221 4.340 0.073 0.000 0.265 98 Q C -0.055 175.683 176.000 -0.437 0.000 1.072 98 Q CA 1.167 56.126 55.803 -1.406 0.000 1.018 98 Q CB -2.450 25.507 28.738 -1.301 0.000 1.433 98 Q HN 0.799 nan 8.270 nan 0.000 0.513 99 T N -3.422 111.140 114.554 0.012 0.000 2.906 99 T HA 0.709 5.103 4.350 0.073 0.000 0.295 99 T C -1.380 173.690 174.700 0.616 0.000 1.061 99 T CA -0.741 61.556 62.100 0.328 0.000 1.000 99 T CB 2.399 71.378 68.868 0.184 0.000 1.103 99 T HN 0.337 nan 8.240 nan 0.000 0.486 100 W N 1.569 123.084 121.300 0.358 0.000 3.775 100 W HA 0.388 5.091 4.660 0.071 0.000 0.315 100 W C -1.539 175.124 176.519 0.239 0.000 1.169 100 W CA -0.841 56.718 57.345 0.357 0.000 1.266 100 W CB 1.253 31.014 29.460 0.501 0.000 1.269 100 W HN 0.866 nan 8.180 nan 0.000 0.471 101 E N 4.058 124.171 120.200 -0.145 0.000 1.944 101 E HA -0.014 4.380 4.350 0.073 0.000 0.272 101 E C -0.249 175.832 176.600 -0.865 0.000 1.195 101 E CA -0.041 56.183 56.400 -0.295 0.000 0.926 101 E CB 0.601 30.244 29.700 -0.095 0.000 1.051 101 E HN 0.206 nan 8.360 nan 0.000 0.404 102 D N 5.242 125.072 120.400 -0.949 0.000 2.382 102 D HA 0.053 4.737 4.640 0.073 0.000 0.259 102 D C -1.917 174.017 176.300 -0.609 0.000 1.224 102 D CA -1.438 51.769 54.000 -1.321 0.000 0.894 102 D CB 0.783 41.164 40.800 -0.699 0.000 1.127 102 D HN 0.174 nan 8.370 nan 0.000 0.487 114 G N 4.757 113.516 108.800 -0.068 0.000 2.238 114 G HA2 0.125 4.128 3.960 0.073 0.000 0.234 114 G HA3 0.125 4.128 3.960 0.073 0.000 0.234 114 G C 0.561 175.397 174.900 -0.107 0.000 1.181 114 G CA 0.722 45.763 45.100 -0.099 0.000 0.871 114 G HN 1.385 nan 8.290 nan 0.000 0.490 115 D N 0.119 120.470 120.400 -0.083 0.000 2.328 115 D HA -0.056 4.628 4.640 0.073 0.000 0.221 115 D C 0.988 177.286 176.300 -0.003 0.000 1.072 115 D CA -0.069 53.904 54.000 -0.044 0.000 0.850 115 D CB -0.405 40.374 40.800 -0.034 0.000 0.922 115 D HN 0.700 nan 8.370 nan 0.000 0.516 116 N N -0.504 118.171 118.700 -0.041 0.000 2.901 116 N HA -0.137 4.646 4.740 0.073 0.000 0.248 116 N C -1.302 174.414 175.510 0.343 0.000 1.044 116 N CA 0.604 53.742 53.050 0.147 0.000 0.847 116 N CB -0.489 38.117 38.487 0.198 0.000 1.127 116 N HN 0.238 nan 8.380 nan 0.000 0.562 117 D N -0.588 119.936 120.400 0.206 0.000 2.552 117 D HA 0.417 5.101 4.640 0.073 0.000 0.239 117 D C -2.603 173.804 176.300 0.178 0.000 1.139 117 D CA -1.143 52.971 54.000 0.190 0.000 0.914 117 D CB 2.008 42.838 40.800 0.051 0.000 1.461 117 D HN -0.097 nan 8.370 nan 0.000 0.462 118 P HA 0.059 nan 4.420 nan 0.000 0.267 118 P C 0.171 177.465 177.300 -0.010 0.000 1.201 118 P CA -0.051 63.069 63.100 0.035 0.000 0.775 118 P CB 0.703 32.300 31.700 -0.172 0.000 0.854 119 I N 2.346 122.922 120.570 0.010 0.000 2.692 119 I HA -0.007 4.207 4.170 0.073 0.000 0.284 119 I C 0.274 176.260 176.117 -0.219 0.000 1.159 119 I CA 0.172 61.449 61.300 -0.038 0.000 1.423 119 I CB 0.316 38.322 38.000 0.010 0.000 1.380 119 I HN 0.254 nan 8.210 nan 0.000 0.580 120 D N 6.706 126.964 120.400 -0.236 0.000 2.304 120 D HA 0.306 4.990 4.640 0.073 0.000 0.247 120 D C -0.677 175.276 176.300 -0.579 0.000 1.089 120 D CA -0.043 53.697 54.000 -0.434 0.000 0.910 120 D CB 1.984 42.589 40.800 -0.325 0.000 1.199 120 D HN 0.131 nan 8.370 nan 0.000 0.426 121 V N 2.558 122.003 119.914 -0.781 0.000 2.531 121 V HA 0.276 4.440 4.120 0.073 0.000 0.301 121 V C -0.036 175.672 176.094 -0.643 0.000 1.034 121 V CA -0.799 61.039 62.300 -0.770 0.000 0.865 121 V CB 1.756 32.961 31.823 -1.030 0.000 0.995 121 V HN 0.311 nan 8.190 nan 0.000 0.424 122 L N 4.282 125.209 121.223 -0.493 0.000 2.262 122 L HA 0.565 4.949 4.340 0.073 0.000 0.288 122 L C 0.199 176.879 176.870 -0.316 0.000 1.035 122 L CA -0.167 54.419 54.840 -0.424 0.000 0.820 122 L CB 1.090 42.761 42.059 -0.647 0.000 1.204 122 L HN 0.584 nan 8.230 nan 0.000 0.424 123 E N 4.833 124.896 120.200 -0.228 0.000 2.134 123 E HA 0.196 4.590 4.350 0.073 0.000 0.278 123 E C 0.325 176.840 176.600 -0.141 0.000 0.959 123 E CA -0.394 55.897 56.400 -0.181 0.000 0.783 123 E CB 1.884 31.483 29.700 -0.167 0.000 1.095 123 E HN 0.719 nan 8.360 nan 0.000 0.399 124 I N 1.495 121.959 120.570 -0.177 0.000 3.928 124 I HA 0.402 4.616 4.170 0.073 0.000 0.335 124 I C 0.830 176.849 176.117 -0.163 0.000 1.325 124 I CA -0.586 60.573 61.300 -0.235 0.000 1.107 124 I CB 0.416 38.121 38.000 -0.491 0.000 1.014 124 I HN 0.294 nan 8.210 nan 0.000 0.400 125 G N 2.033 110.794 108.800 -0.065 0.000 2.684 125 G HA2 0.080 4.083 3.960 0.073 0.000 0.255 125 G HA3 0.080 4.083 3.960 0.073 0.000 0.255 125 G C 0.794 175.729 174.900 0.058 0.000 1.219 125 G CA 0.264 45.395 45.100 0.050 0.000 0.901 125 G HN 0.624 nan 8.290 nan 0.000 0.548 126 E N -0.990 119.266 120.200 0.094 0.000 2.106 126 E HA -0.065 4.329 4.350 0.073 0.000 0.192 126 E C 0.666 177.283 176.600 0.028 0.000 0.984 126 E CA 0.972 57.416 56.400 0.074 0.000 0.806 126 E CB -0.330 29.421 29.700 0.084 0.000 0.750 126 E HN 0.259 nan 8.360 nan 0.000 0.458 127 T N 2.035 116.601 114.554 0.021 0.000 2.851 127 T HA 0.279 4.673 4.350 0.073 0.000 0.298 127 T C 0.324 175.014 174.700 -0.017 0.000 0.977 127 T CA -0.397 61.716 62.100 0.022 0.000 1.126 127 T CB 0.771 69.661 68.868 0.036 0.000 0.916 127 T HN 0.093 nan 8.240 nan 0.000 0.529 128 I N 2.998 123.565 120.570 -0.005 0.000 2.533 128 I HA 0.294 4.508 4.170 0.073 0.000 0.284 128 I C 1.022 177.146 176.117 0.010 0.000 1.109 128 I CA -0.400 60.880 61.300 -0.033 0.000 1.412 128 I CB 0.484 38.493 38.000 0.016 0.000 1.396 128 I HN 0.674 nan 8.210 nan 0.000 0.543 129 A N 6.985 129.785 122.820 -0.034 0.000 2.249 129 A HA 0.591 4.954 4.320 0.073 0.000 0.281 129 A C -0.791 176.818 177.584 0.042 0.000 1.127 129 A CA -0.196 51.818 52.037 -0.040 0.000 0.833 129 A CB 0.502 19.416 19.000 -0.144 0.000 1.140 129 A HN 0.687 nan 8.150 nan 0.000 0.502 130 Y N -2.390 117.900 120.300 -0.016 0.000 2.485 130 Y HA 0.650 5.191 4.550 -0.015 0.000 0.345 130 Y C 0.042 175.938 175.900 -0.007 0.000 0.998 130 Y CA -0.981 57.118 58.100 -0.001 0.000 1.059 130 Y CB 0.421 38.891 38.460 0.017 0.000 1.234 130 Y HN 0.445 nan 8.280 nan 0.000 0.461 131 T N 3.003 117.641 114.554 0.141 0.000 2.867 131 T HA 0.371 4.764 4.350 0.073 0.000 0.297 131 T C 1.120 175.862 174.700 0.071 0.000 0.989 131 T CA 1.569 63.707 62.100 0.063 0.000 1.159 131 T CB -0.016 68.936 68.868 0.141 0.000 0.928 131 T HN 1.474 nan 8.240 nan 0.000 0.538 132 G N 2.836 111.600 108.800 -0.059 0.000 2.175 132 G HA2 -0.243 3.761 3.960 0.073 0.000 0.244 132 G HA3 -0.243 3.761 3.960 0.073 0.000 0.244 132 G C 0.108 174.936 174.900 -0.121 0.000 0.982 132 G CA 0.167 45.236 45.100 -0.053 0.000 0.641 132 G HN 0.824 nan 8.290 nan 0.000 0.527 133 Q N 0.459 120.018 119.800 -0.401 0.000 2.337 133 Q HA 0.447 4.831 4.340 0.073 0.000 0.270 133 Q C -0.100 175.702 176.000 -0.330 0.000 1.002 133 Q CA -0.114 55.294 55.803 -0.659 0.000 0.888 133 Q CB 0.837 28.765 28.738 -1.350 0.000 1.222 133 Q HN 0.274 nan 8.270 nan 0.000 0.400 134 V N 5.880 125.671 119.914 -0.204 0.000 2.311 134 V HA 0.267 4.431 4.120 0.073 0.000 0.275 134 V C -0.265 175.779 176.094 -0.083 0.000 1.022 134 V CA -0.435 61.762 62.300 -0.171 0.000 0.830 134 V CB 0.721 32.386 31.823 -0.264 0.000 1.012 134 V HN 0.773 nan 8.190 nan 0.000 0.452 135 K N 3.759 124.105 120.400 -0.090 0.000 2.238 135 K HA 0.839 5.203 4.320 0.073 0.000 0.239 135 K C -1.004 175.600 176.600 0.006 0.000 0.987 135 K CA -1.139 55.126 56.287 -0.036 0.000 0.857 135 K CB 1.677 34.141 32.500 -0.061 0.000 1.154 135 K HN 0.304 nan 8.250 nan 0.000 0.439 136 Q N 0.957 120.773 119.800 0.027 0.000 2.290 136 Q HA 0.395 4.779 4.340 0.073 0.000 0.259 136 Q C -0.810 175.224 176.000 0.057 0.000 0.941 136 Q CA -0.741 55.089 55.803 0.046 0.000 0.912 136 Q CB 1.953 30.712 28.738 0.034 0.000 1.244 136 Q HN 0.563 nan 8.270 nan 0.000 0.441 137 V N -0.942 119.037 119.914 0.109 0.000 3.040 137 V HA 0.797 4.961 4.120 0.073 0.000 0.312 137 V C -1.128 175.074 176.094 0.180 0.000 1.115 137 V CA -1.286 61.093 62.300 0.131 0.000 0.998 137 V CB 2.126 34.040 31.823 0.152 0.000 1.042 137 V HN 0.753 nan 8.190 nan 0.000 0.433 138 K N 2.566 123.052 120.400 0.144 0.000 2.164 138 K HA 0.904 5.267 4.320 0.073 0.000 0.258 138 K C -0.308 176.406 176.600 0.190 0.000 0.951 138 K CA -0.314 56.071 56.287 0.164 0.000 0.844 138 K CB 2.079 34.626 32.500 0.079 0.000 1.099 138 K HN 1.215 nan 8.250 nan 0.000 0.435 139 A N 3.784 126.759 122.820 0.258 0.000 2.328 139 A HA 0.344 4.707 4.320 0.073 0.000 0.284 139 A C 0.420 178.063 177.584 0.098 0.000 1.160 139 A CA -0.848 51.291 52.037 0.170 0.000 0.818 139 A CB -0.090 19.017 19.000 0.178 0.000 1.087 139 A HN 0.898 nan 8.150 nan 0.000 0.504 140 L N 2.085 123.335 121.223 0.045 0.000 2.575 140 L HA 0.434 4.818 4.340 0.073 0.000 0.228 140 L C 1.151 178.034 176.870 0.021 0.000 1.075 140 L CA 0.653 55.512 54.840 0.031 0.000 0.867 140 L CB 0.114 42.178 42.059 0.008 0.000 1.097 140 L HN 0.881 nan 8.230 nan 0.000 0.485 141 G N -0.090 108.715 108.800 0.008 0.000 2.321 141 G HA2 0.455 4.459 3.960 0.073 0.000 0.296 141 G HA3 0.455 4.459 3.960 0.073 0.000 0.296 141 G C -2.177 172.723 174.900 -0.001 0.000 1.287 141 G CA -0.376 44.726 45.100 0.004 0.000 0.846 141 G HN -0.129 nan 8.290 nan 0.000 0.508 142 I N -0.552 120.029 120.570 0.018 0.000 2.787 142 I HA 0.656 4.870 4.170 0.073 0.000 0.294 142 I C -1.087 175.129 176.117 0.164 0.000 1.365 142 I CA -1.004 60.346 61.300 0.083 0.000 1.029 142 I CB 2.015 40.075 38.000 0.100 0.000 1.313 142 I HN 0.640 nan 8.210 nan 0.000 0.431 143 M N 5.842 125.581 119.600 0.232 0.000 2.602 143 M HA 0.675 5.199 4.480 0.073 0.000 0.312 143 M C -0.628 175.900 176.300 0.380 0.000 1.181 143 M CA -0.737 54.744 55.300 0.302 0.000 0.910 143 M CB 2.194 34.931 32.600 0.228 0.000 1.723 143 M HN 0.610 nan 8.290 nan 0.000 0.459 144 A N 2.829 125.822 122.820 0.288 0.000 2.394 144 A HA 0.609 4.973 4.320 0.073 0.000 0.333 144 A C -1.124 176.319 177.584 -0.235 0.000 1.397 144 A CA -0.532 51.368 52.037 -0.229 0.000 0.884 144 A CB 0.150 18.830 19.000 -0.533 0.000 1.147 144 A HN 0.727 nan 8.150 nan 0.000 0.505 145 L N 3.078 124.056 121.223 -0.410 0.000 2.371 145 L HA 0.417 4.801 4.340 0.073 0.000 0.272 145 L C -0.620 175.950 176.870 -0.500 0.000 1.124 145 L CA -0.274 54.138 54.840 -0.713 0.000 0.816 145 L CB 0.759 42.372 42.059 -0.744 0.000 1.129 145 L HN 0.484 nan 8.230 nan 0.000 0.448 146 L N 4.665 125.623 121.223 -0.441 0.000 2.264 146 L HA 0.326 4.710 4.340 0.073 0.000 0.287 146 L C -0.637 176.093 176.870 -0.233 0.000 1.039 146 L CA -0.122 54.538 54.840 -0.301 0.000 0.829 146 L CB 0.628 42.542 42.059 -0.242 0.000 1.211 146 L HN 0.615 nan 8.230 nan 0.000 0.427 147 D N 5.068 125.361 120.400 -0.178 0.000 2.460 147 D HA 0.355 5.039 4.640 0.073 0.000 0.232 147 D C 0.197 176.443 176.300 -0.089 0.000 1.079 147 D CA 0.096 54.033 54.000 -0.105 0.000 0.864 147 D CB 0.879 41.652 40.800 -0.045 0.000 1.048 147 D HN 0.614 nan 8.370 nan 0.000 0.523 151 T N 1.464 115.894 114.554 -0.207 0.000 2.799 151 T HA 0.221 4.615 4.350 0.073 0.000 0.296 151 T C -0.664 173.843 174.700 -0.321 0.000 0.947 151 T CA 0.389 62.283 62.100 -0.342 0.000 1.141 151 T CB 0.075 68.736 68.868 -0.344 0.000 0.891 151 T HN 0.376 nan 8.240 nan 0.000 0.533 152 D N 3.317 123.477 120.400 -0.401 0.000 2.517 152 D HA 0.204 4.887 4.640 0.073 0.000 0.263 152 D C -0.848 175.312 176.300 -0.233 0.000 1.233 152 D CA -0.663 53.197 54.000 -0.233 0.000 0.849 152 D CB 0.162 40.855 40.800 -0.178 0.000 1.261 152 D HN 0.464 nan 8.370 nan 0.000 0.516 153 W N 2.749 123.999 121.300 -0.084 0.000 2.193 153 W HA 0.210 4.912 4.660 0.071 0.000 0.338 153 W C 0.861 177.289 176.519 -0.152 0.000 1.310 153 W CA -0.259 57.043 57.345 -0.072 0.000 1.243 153 W CB 0.726 30.171 29.460 -0.025 0.000 1.165 153 W HN -0.084 nan 8.180 nan 0.000 0.566 154 K N 3.337 123.794 120.400 0.096 0.000 2.507 154 K HA 0.332 4.696 4.320 0.073 0.000 0.253 154 K C -0.956 175.594 176.600 -0.083 0.000 0.969 154 K CA -0.896 55.322 56.287 -0.114 0.000 0.908 154 K CB 1.146 33.476 32.500 -0.284 0.000 1.127 154 K HN 0.199 nan 8.250 nan 0.000 0.437 155 V N 4.757 124.567 119.914 -0.174 0.000 2.555 155 V HA 0.222 4.386 4.120 0.073 0.000 0.286 155 V C 0.735 176.693 176.094 -0.226 0.000 1.044 155 V CA -0.443 61.751 62.300 -0.175 0.000 1.026 155 V CB 0.456 32.132 31.823 -0.246 0.000 0.981 155 V HN 0.533 nan 8.190 nan 0.000 0.480 156 I N 4.870 125.350 120.570 -0.150 0.000 2.325 156 I HA 0.636 4.850 4.170 0.073 0.000 0.291 156 I C 0.430 176.473 176.117 -0.123 0.000 1.019 156 I CA 0.332 61.532 61.300 -0.166 0.000 1.302 156 I CB 1.094 39.020 38.000 -0.124 0.000 1.401 156 I HN 0.749 nan 8.210 nan 0.000 0.485 157 A N 7.125 129.856 122.820 -0.148 0.000 2.527 157 A HA 0.883 5.247 4.320 0.073 0.000 0.293 157 A C -1.335 176.195 177.584 -0.090 0.000 1.117 157 A CA -0.561 51.432 52.037 -0.072 0.000 0.723 157 A CB 1.815 20.788 19.000 -0.045 0.000 1.313 157 A HN 0.661 nan 8.150 nan 0.000 0.411 158 I N 0.308 120.858 120.570 -0.033 0.000 2.647 158 I HA 0.317 4.531 4.170 0.073 0.000 0.295 158 I C -0.986 175.133 176.117 0.003 0.000 1.078 158 I CA -0.579 60.701 61.300 -0.033 0.000 1.048 158 I CB 1.818 39.806 38.000 -0.019 0.000 1.239 158 I HN 0.752 nan 8.210 nan 0.000 0.421 159 D N 6.474 126.871 120.400 -0.005 0.000 2.450 159 D HA 0.022 4.705 4.640 0.073 0.000 0.247 159 D C 1.380 177.691 176.300 0.017 0.000 1.162 159 D CA 0.217 54.221 54.000 0.006 0.000 0.879 159 D CB 0.937 41.736 40.800 -0.003 0.000 1.163 159 D HN 0.549 nan 8.370 nan 0.000 0.472 160 I N 1.397 121.979 120.570 0.021 0.000 2.756 160 I HA -0.164 4.050 4.170 0.073 0.000 0.262 160 I C 1.021 177.146 176.117 0.013 0.000 1.225 160 I CA 0.618 61.928 61.300 0.017 0.000 1.472 160 I CB -0.181 37.827 38.000 0.014 0.000 1.094 160 I HN 0.130 nan 8.210 nan 0.000 0.454 161 N N 1.208 119.918 118.700 0.016 0.000 2.467 161 N HA -0.031 4.753 4.740 0.073 0.000 0.184 161 N C 0.345 175.866 175.510 0.018 0.000 1.106 161 N CA 0.375 53.435 53.050 0.017 0.000 0.892 161 N CB -0.321 38.180 38.487 0.023 0.000 0.969 161 N HN 0.542 nan 8.380 nan 0.000 0.454 162 D N 1.663 122.075 120.400 0.020 0.000 2.455 162 D HA -0.003 4.680 4.640 0.073 0.000 0.241 162 D C -1.438 174.870 176.300 0.013 0.000 1.138 162 D CA -1.422 52.594 54.000 0.026 0.000 0.877 162 D CB 1.812 42.639 40.800 0.044 0.000 1.187 162 D HN -0.026 nan 8.370 nan 0.000 0.451 163 P HA -0.153 nan 4.420 nan 0.000 0.217 163 P C 1.190 178.467 177.300 -0.039 0.000 1.151 163 P CA 0.582 63.676 63.100 -0.009 0.000 0.849 163 P CB 0.251 31.948 31.700 -0.006 0.000 0.787 164 L N -1.683 119.512 121.223 -0.047 0.000 2.558 164 L HA 0.186 4.570 4.340 0.073 0.000 0.225 164 L C 2.115 178.922 176.870 -0.104 0.000 1.128 164 L CA 0.465 55.229 54.840 -0.126 0.000 0.868 164 L CB -1.701 40.274 42.059 -0.139 0.000 1.006 164 L HN -0.131 nan 8.230 nan 0.000 0.454 165 A N 0.699 123.497 122.820 -0.036 0.000 1.908 165 A HA -0.124 4.240 4.320 0.073 0.000 0.218 165 A C -0.090 177.475 177.584 -0.031 0.000 1.181 165 A CA 1.668 53.696 52.037 -0.017 0.000 0.627 165 A CB -1.732 17.269 19.000 0.002 0.000 0.818 165 A HN 0.339 nan 8.150 nan 0.000 0.445 166 P HA -0.131 nan 4.420 nan 0.000 0.219 166 P C 0.907 178.181 177.300 -0.043 0.000 1.146 166 P CA 1.283 64.364 63.100 -0.032 0.000 0.808 166 P CB -0.028 31.654 31.700 -0.029 0.000 0.779 167 K N -1.276 119.063 120.400 -0.103 0.000 2.426 167 K HA 0.133 4.497 4.320 0.073 0.000 0.193 167 K C 0.262 176.809 176.600 -0.089 0.000 1.028 167 K CA 0.240 56.446 56.287 -0.134 0.000 1.047 167 K CB 0.063 32.346 32.500 -0.362 0.000 0.821 167 K HN 0.216 nan 8.250 nan 0.000 0.513 168 L N 1.430 122.623 121.223 -0.052 0.000 2.316 168 L HA 0.249 4.632 4.340 0.073 0.000 0.280 168 L C 0.793 177.689 176.870 0.044 0.000 1.006 168 L CA -0.316 54.546 54.840 0.036 0.000 0.836 168 L CB 1.178 43.273 42.059 0.061 0.000 1.221 168 L HN 0.056 nan 8.230 nan 0.000 0.418 169 N N 0.308 119.045 118.700 0.062 0.000 2.266 169 N HA 0.060 4.844 4.740 0.073 0.000 0.217 169 N C -0.507 175.036 175.510 0.055 0.000 1.211 169 N CA 0.144 53.224 53.050 0.050 0.000 0.881 169 N CB 1.195 39.706 38.487 0.041 0.000 1.153 169 N HN 0.571 nan 8.380 nan 0.000 0.489 170 D N -0.218 120.221 120.400 0.064 0.000 2.610 170 D HA 0.186 4.870 4.640 0.073 0.000 0.271 170 D C 0.710 177.047 176.300 0.062 0.000 1.174 170 D CA -0.639 53.395 54.000 0.056 0.000 0.949 170 D CB 1.765 42.593 40.800 0.048 0.000 1.430 170 D HN -0.119 nan 8.370 nan 0.000 0.467 171 I N 1.441 122.037 120.570 0.043 0.000 2.361 171 I HA -0.168 4.046 4.170 0.073 0.000 0.251 171 I C 1.531 177.680 176.117 0.054 0.000 1.133 171 I CA 1.712 63.033 61.300 0.035 0.000 1.413 171 I CB -0.180 37.825 38.000 0.008 0.000 1.073 171 I HN 0.369 nan 8.210 nan 0.000 0.424 172 E N 0.471 120.703 120.200 0.053 0.000 2.204 172 E HA -0.200 4.193 4.350 0.073 0.000 0.195 172 E C 1.700 178.359 176.600 0.098 0.000 0.990 172 E CA 1.294 57.729 56.400 0.059 0.000 0.821 172 E CB -0.340 29.386 29.700 0.043 0.000 0.750 172 E HN 0.530 nan 8.360 nan 0.000 0.477 173 D N -0.229 120.258 120.400 0.145 0.000 2.224 173 D HA -0.074 4.610 4.640 0.073 0.000 0.205 173 D C 1.836 178.349 176.300 0.356 0.000 0.965 173 D CA 0.543 54.702 54.000 0.264 0.000 0.852 173 D CB 0.015 40.984 40.800 0.283 0.000 0.947 173 D HN 0.088 nan 8.370 nan 0.000 0.494 174 V N 1.443 121.510 119.914 0.255 0.000 2.343 174 V HA -0.222 3.942 4.120 0.073 0.000 0.247 174 V C 2.279 178.544 176.094 0.286 0.000 1.051 174 V CA 1.542 64.020 62.300 0.296 0.000 1.036 174 V CB -0.489 31.392 31.823 0.096 0.000 0.654 174 V HN 0.177 nan 8.190 nan 0.000 0.451 175 E N -0.055 120.240 120.200 0.158 0.000 2.110 175 E HA -0.264 4.130 4.350 0.073 0.000 0.193 175 E C 2.254 178.889 176.600 0.059 0.000 0.988 175 E CA 1.329 57.789 56.400 0.100 0.000 0.804 175 E CB -0.106 29.625 29.700 0.052 0.000 0.745 175 E HN 0.540 nan 8.360 nan 0.000 0.458 176 K N -0.079 120.334 120.400 0.020 0.000 2.031 176 K HA -0.111 4.253 4.320 0.073 0.000 0.205 176 K C 1.481 177.895 176.600 -0.311 0.000 1.049 176 K CA 1.150 57.319 56.287 -0.196 0.000 0.939 176 K CB 0.070 32.357 32.500 -0.356 0.000 0.717 176 K HN 0.099 nan 8.250 nan 0.000 0.438 177 Y N -1.478 118.847 120.300 0.042 0.000 2.497 177 Y HA 0.137 4.732 4.550 0.074 0.000 0.265 177 Y C 0.164 175.845 175.900 -0.365 0.000 1.111 177 Y CA 0.114 58.118 58.100 -0.160 0.000 1.288 177 Y CB 0.646 38.974 38.460 -0.220 0.000 1.082 177 Y HN -0.073 nan 8.280 nan 0.000 0.536 178 F N 1.088 121.123 119.950 0.143 0.000 2.623 178 F HA 0.364 4.935 4.527 0.074 0.000 0.361 178 F C -2.556 173.285 175.800 0.068 0.000 1.469 178 F CA -2.892 55.170 58.000 0.103 0.000 1.126 178 F CB 0.209 39.270 39.000 0.102 0.000 1.221 178 F HN -0.205 nan 8.300 nan 0.000 0.536 179 P HA 0.177 nan 4.420 nan 0.000 0.267 179 P C 0.984 178.353 177.300 0.115 0.000 1.209 179 P CA 1.149 64.312 63.100 0.105 0.000 0.763 179 P CB 1.303 33.031 31.700 0.046 0.000 0.816 180 G N 2.477 111.340 108.800 0.105 0.000 2.234 180 G HA2 -0.323 3.681 3.960 0.073 0.000 0.235 180 G HA3 -0.323 3.681 3.960 0.073 0.000 0.235 180 G C 0.637 175.609 174.900 0.120 0.000 0.997 180 G CA 0.243 45.403 45.100 0.101 0.000 0.623 180 G HN 0.540 nan 8.290 nan 0.000 0.514 181 L N 1.048 122.359 121.223 0.147 0.000 2.083 181 L HA 0.284 4.668 4.340 0.073 0.000 0.209 181 L C 2.702 179.639 176.870 0.110 0.000 1.083 181 L CA 2.453 57.374 54.840 0.135 0.000 0.752 181 L CB -0.434 41.715 42.059 0.151 0.000 0.899 181 L HN 0.430 nan 8.230 nan 0.000 0.433 182 L N -0.999 120.277 121.223 0.087 0.000 2.083 182 L HA -0.191 4.193 4.340 0.073 0.000 0.209 182 L C 2.737 179.633 176.870 0.044 0.000 1.083 182 L CA 1.164 56.035 54.840 0.052 0.000 0.752 182 L CB -0.518 41.554 42.059 0.022 0.000 0.899 182 L HN 0.256 nan 8.230 nan 0.000 0.433 183 R N 0.770 121.305 120.500 0.057 0.000 2.081 183 R HA -0.117 4.267 4.340 0.073 0.000 0.235 183 R C 2.211 178.572 176.300 0.102 0.000 1.131 183 R CA 1.710 57.847 56.100 0.060 0.000 0.960 183 R CB -0.671 29.669 30.300 0.068 0.000 0.856 183 R HN 0.303 nan 8.270 nan 0.000 0.436 184 A N -0.942 121.956 122.820 0.130 0.000 1.933 184 A HA -0.125 4.239 4.320 0.073 0.000 0.218 184 A C 2.177 179.821 177.584 0.099 0.000 1.175 184 A CA 2.029 54.163 52.037 0.161 0.000 0.628 184 A CB -0.941 18.172 19.000 0.188 0.000 0.814 184 A HN 0.465 nan 8.150 nan 0.000 0.444 185 T N 0.262 114.908 114.554 0.154 0.000 2.777 185 T HA -0.150 4.243 4.350 0.073 0.000 0.266 185 T C 2.010 176.949 174.700 0.398 0.000 1.040 185 T CA 1.225 63.514 62.100 0.315 0.000 1.141 185 T CB -0.430 68.636 68.868 0.329 0.000 0.868 185 T HN 0.668 nan 8.240 nan 0.000 0.444 186 N N 1.098 119.895 118.700 0.162 0.000 2.069 186 N HA -0.190 4.594 4.740 0.073 0.000 0.191 186 N C 1.979 177.674 175.510 0.308 0.000 1.031 186 N CA 1.712 54.797 53.050 0.058 0.000 0.852 186 N CB -0.121 38.280 38.487 -0.142 0.000 1.018 186 N HN 0.563 nan 8.380 nan 0.000 0.423 187 E N -0.566 119.761 120.200 0.212 0.000 2.051 187 E HA -0.204 4.190 4.350 0.073 0.000 0.192 187 E C 1.965 178.670 176.600 0.175 0.000 0.991 187 E CA 1.087 57.604 56.400 0.195 0.000 0.799 187 E CB -0.400 29.417 29.700 0.196 0.000 0.748 187 E HN 0.487 nan 8.360 nan 0.000 0.449 188 W N 0.063 121.291 121.300 -0.120 0.000 2.333 188 W HA -0.202 4.503 4.660 0.076 0.000 0.316 188 W C 1.788 178.155 176.519 -0.253 0.000 1.215 188 W CA 1.726 58.863 57.345 -0.347 0.000 1.278 188 W CB -0.400 28.672 29.460 -0.648 0.000 1.154 188 W HN 0.098 nan 8.180 nan 0.000 0.486 189 F N 0.271 120.457 119.950 0.393 0.000 2.365 189 F HA -0.051 4.517 4.527 0.069 0.000 0.300 189 F C 2.409 178.349 175.800 0.234 0.000 1.090 189 F CA 1.504 59.676 58.000 0.286 0.000 1.408 189 F CB -0.733 38.465 39.000 0.328 0.000 1.060 189 F HN -0.204 nan 8.300 nan 0.000 0.534 190 R N 0.340 121.060 120.500 0.366 0.000 2.073 190 R HA -0.059 4.325 4.340 0.073 0.000 0.229 190 R C 2.127 178.469 176.300 0.071 0.000 1.120 190 R CA 1.792 58.017 56.100 0.209 0.000 0.967 190 R CB -0.395 30.041 30.300 0.227 0.000 0.862 190 R HN 0.410 nan 8.270 nan 0.000 0.436 191 I N -1.788 118.785 120.570 0.006 0.000 3.941 191 I HA 0.043 4.257 4.170 0.073 0.000 0.321 191 I C 1.674 177.649 176.117 -0.236 0.000 1.284 191 I CA 0.007 61.249 61.300 -0.097 0.000 1.226 191 I CB -0.090 37.873 38.000 -0.061 0.000 1.045 191 I HN 0.039 nan 8.210 nan 0.000 0.420 192 Y N 2.192 122.136 120.300 -0.592 0.000 2.403 192 Y HA 0.093 4.688 4.550 0.074 0.000 0.291 192 Y C 1.704 177.279 175.900 -0.541 0.000 1.143 192 Y CA 0.779 58.370 58.100 -0.849 0.000 1.257 192 Y CB -0.871 36.579 38.460 -1.683 0.000 0.984 192 Y HN 0.066 nan 8.280 nan 0.000 0.550 193 K N 0.420 120.310 120.400 -0.850 0.000 2.374 193 K HA 0.247 4.610 4.320 0.073 0.000 0.196 193 K C 1.598 177.960 176.600 -0.396 0.000 1.023 193 K CA 0.226 56.113 56.287 -0.666 0.000 1.103 193 K CB 0.095 32.174 32.500 -0.701 0.000 0.848 193 K HN 0.365 nan 8.250 nan 0.000 0.528 194 I N 1.808 122.183 120.570 -0.325 0.000 2.208 194 I HA -0.198 4.016 4.170 0.073 0.000 0.245 194 I C -0.909 175.059 176.117 -0.249 0.000 1.097 194 I CA 1.239 62.404 61.300 -0.225 0.000 1.363 194 I CB -1.063 36.845 38.000 -0.153 0.000 1.051 194 I HN 0.039 nan 8.210 nan 0.000 0.413 195 P HA -0.139 nan 4.420 nan 0.000 0.219 195 P C 0.731 177.799 177.300 -0.388 0.000 1.146 195 P CA 1.287 64.059 63.100 -0.547 0.000 0.808 195 P CB -0.098 30.939 31.700 -1.105 0.000 0.779 196 D N -1.511 118.705 120.400 -0.307 0.000 2.363 196 D HA 0.079 4.763 4.640 0.073 0.000 0.220 196 D C 1.504 177.714 176.300 -0.149 0.000 0.994 196 D CA 1.116 54.992 54.000 -0.207 0.000 0.890 196 D CB -0.591 40.084 40.800 -0.207 0.000 0.906 196 D HN 0.153 nan 8.370 nan 0.000 0.530 197 G N 0.615 109.326 108.800 -0.148 0.000 2.149 197 G HA2 -0.241 3.762 3.960 0.073 0.000 0.235 197 G HA3 -0.241 3.762 3.960 0.073 0.000 0.235 197 G C 0.262 175.098 174.900 -0.107 0.000 1.018 197 G CA -0.124 44.914 45.100 -0.104 0.000 0.728 197 G HN 0.127 nan 8.290 nan 0.000 0.508 198 K N 0.238 120.552 120.400 -0.143 0.000 2.185 198 K HA 0.636 5.000 4.320 0.073 0.000 0.240 198 K C -2.061 174.459 176.600 -0.135 0.000 0.983 198 K CA -1.815 54.388 56.287 -0.141 0.000 0.873 198 K CB 1.736 34.127 32.500 -0.181 0.000 1.118 198 K HN 0.160 nan 8.250 nan 0.000 0.441 199 P HA 0.108 nan 4.420 nan 0.000 0.276 199 P C -0.496 176.741 177.300 -0.104 0.000 1.261 199 P CA -0.392 62.653 63.100 -0.092 0.000 0.800 199 P CB 0.550 32.206 31.700 -0.073 0.000 1.066 200 E N 0.916 121.072 120.200 -0.072 0.000 2.413 200 E HA -0.003 4.390 4.350 0.073 0.000 0.263 200 E C -0.047 176.523 176.600 -0.051 0.000 1.015 200 E CA -0.185 56.184 56.400 -0.052 0.000 0.916 200 E CB 0.218 29.907 29.700 -0.018 0.000 0.947 200 E HN 0.287 nan 8.360 nan 0.000 0.440 201 N N 2.729 121.406 118.700 -0.037 0.000 2.434 201 N HA 0.189 4.973 4.740 0.073 0.000 0.266 201 N C -0.661 174.819 175.510 -0.049 0.000 1.223 201 N CA -0.183 52.830 53.050 -0.061 0.000 0.972 201 N CB 1.106 39.558 38.487 -0.059 0.000 1.207 201 N HN 0.503 nan 8.380 nan 0.000 0.525 202 Q N -0.129 119.599 119.800 -0.121 0.000 2.423 202 Q HA 0.487 4.871 4.340 0.073 0.000 0.278 202 Q C -1.252 174.639 176.000 -0.182 0.000 1.097 202 Q CA -0.594 55.171 55.803 -0.063 0.000 0.809 202 Q CB 2.050 30.755 28.738 -0.055 0.000 1.391 202 Q HN 0.410 nan 8.270 nan 0.000 0.428 203 F N 0.490 120.403 119.950 -0.062 0.000 2.492 203 F HA 0.617 5.187 4.527 0.072 0.000 0.327 203 F C 0.448 176.138 175.800 -0.184 0.000 1.079 203 F CA -0.666 57.270 58.000 -0.108 0.000 0.967 203 F CB 1.478 40.454 39.000 -0.041 0.000 1.169 203 F HN 0.606 nan 8.300 nan 0.000 0.472 204 A N 1.888 124.611 122.820 -0.163 0.000 2.327 204 A HA 0.482 4.845 4.320 0.073 0.000 0.255 204 A C -0.081 177.308 177.584 -0.326 0.000 1.099 204 A CA -0.385 51.372 52.037 -0.466 0.000 0.801 204 A CB -0.438 17.963 19.000 -0.998 0.000 1.062 204 A HN 0.932 nan 8.150 nan 0.000 0.496 205 F N -0.676 119.292 119.950 0.030 0.000 3.093 205 F HA -0.269 4.302 4.527 0.072 0.000 0.287 205 F C 1.097 176.902 175.800 0.008 0.000 0.882 205 F CA 0.600 58.608 58.000 0.014 0.000 1.063 205 F CB -2.506 36.488 39.000 -0.011 0.000 1.097 205 F HN 0.654 nan 8.300 nan 0.000 0.604 206 S N -1.605 114.168 115.700 0.122 0.000 3.533 206 S HA -0.098 4.416 4.470 0.073 0.000 0.347 206 S C 1.530 176.160 174.600 0.050 0.000 1.101 206 S CA 1.289 59.538 58.200 0.081 0.000 1.009 206 S CB -1.564 61.677 63.200 0.068 0.000 0.916 206 S HN 2.216 nan 8.310 nan 0.000 0.496 207 G N 0.383 109.214 108.800 0.051 0.000 2.179 207 G HA2 -0.346 3.658 3.960 0.073 0.000 0.260 207 G HA3 -0.346 3.658 3.960 0.073 0.000 0.260 207 G C -0.189 174.610 174.900 -0.168 0.000 0.977 207 G CA 0.565 45.550 45.100 -0.191 0.000 0.641 207 G HN 1.006 nan 8.290 nan 0.000 0.533 208 E N 0.911 121.113 120.200 0.004 0.000 2.413 208 E HA 0.462 4.856 4.350 0.073 0.000 0.263 208 E C 0.586 177.181 176.600 -0.008 0.000 1.015 208 E CA 0.089 56.484 56.400 -0.008 0.000 0.916 208 E CB 0.587 30.294 29.700 0.011 0.000 0.947 208 E HN 0.907 nan 8.360 nan 0.000 0.440 209 A N 5.489 128.280 122.820 -0.048 0.000 2.309 209 A HA 0.231 4.595 4.320 0.073 0.000 0.290 209 A C -0.133 177.395 177.584 -0.093 0.000 1.206 209 A CA -0.686 51.326 52.037 -0.041 0.000 0.850 209 A CB 0.527 19.504 19.000 -0.039 0.000 1.118 209 A HN 0.544 nan 8.150 nan 0.000 0.523 210 K N 1.871 122.174 120.400 -0.163 0.000 2.219 210 K HA 0.095 4.459 4.320 0.073 0.000 0.258 210 K C 0.476 177.006 176.600 -0.117 0.000 1.008 210 K CA -0.294 55.820 56.287 -0.288 0.000 0.928 210 K CB 0.578 32.640 32.500 -0.731 0.000 0.983 210 K HN 0.940 nan 8.250 nan 0.000 0.484 211 N N 0.240 118.899 118.700 -0.067 0.000 2.366 211 N HA -0.010 4.774 4.740 0.073 0.000 0.277 211 N C 0.741 176.280 175.510 0.048 0.000 1.275 211 N CA -0.083 52.968 53.050 0.003 0.000 0.964 211 N CB 0.410 38.903 38.487 0.011 0.000 1.167 211 N HN 0.495 nan 8.380 nan 0.000 0.568 212 K N -0.878 119.550 120.400 0.048 0.000 2.057 212 K HA -0.206 4.158 4.320 0.073 0.000 0.207 212 K C 2.093 178.733 176.600 0.067 0.000 1.049 212 K CA 2.120 58.442 56.287 0.059 0.000 0.931 212 K CB -0.476 32.058 32.500 0.056 0.000 0.714 212 K HN 0.584 nan 8.250 nan 0.000 0.440 213 K N 0.420 120.857 120.400 0.063 0.000 2.026 213 K HA -0.202 4.162 4.320 0.073 0.000 0.208 213 K C 1.958 178.585 176.600 0.045 0.000 1.048 213 K CA 1.710 58.025 56.287 0.047 0.000 0.929 213 K CB -1.381 31.142 32.500 0.038 0.000 0.713 213 K HN 0.402 nan 8.250 nan 0.000 0.439 214 Y N 1.077 121.341 120.300 -0.061 0.000 2.165 214 Y HA -0.074 4.519 4.550 0.072 0.000 0.286 214 Y C 2.818 178.630 175.900 -0.146 0.000 1.155 214 Y CA 1.417 59.457 58.100 -0.100 0.000 1.164 214 Y CB -0.509 37.886 38.460 -0.108 0.000 0.978 214 Y HN 0.312 nan 8.280 nan 0.000 0.513 215 A N -0.015 122.880 122.820 0.124 0.000 1.902 215 A HA -0.176 4.188 4.320 0.073 0.000 0.217 215 A C 2.272 179.819 177.584 -0.062 0.000 1.181 215 A CA 1.864 53.904 52.037 0.004 0.000 0.623 215 A CB -1.155 17.857 19.000 0.020 0.000 0.818 215 A HN 0.532 nan 8.150 nan 0.000 0.443 216 L N -0.517 120.705 121.223 -0.002 0.000 2.131 216 L HA -0.192 4.192 4.340 0.073 0.000 0.210 216 L C 2.010 178.861 176.870 -0.033 0.000 1.092 216 L CA 1.307 56.167 54.840 0.034 0.000 0.759 216 L CB -0.675 41.437 42.059 0.088 0.000 0.903 216 L HN 0.296 nan 8.230 nan 0.000 0.435 217 D N 0.181 120.515 120.400 -0.110 0.000 2.117 217 D HA -0.148 4.536 4.640 0.073 0.000 0.198 217 D C 2.252 178.429 176.300 -0.204 0.000 0.982 217 D CA 1.115 55.018 54.000 -0.162 0.000 0.828 217 D CB 0.016 40.658 40.800 -0.263 0.000 0.967 217 D HN 0.147 nan 8.370 nan 0.000 0.464 218 I N 0.925 121.304 120.570 -0.319 0.000 2.252 218 I HA -0.166 4.048 4.170 0.073 0.000 0.245 218 I C 2.515 178.480 176.117 -0.254 0.000 1.102 218 I CA 0.667 61.714 61.300 -0.421 0.000 1.385 218 I CB -0.947 36.542 38.000 -0.851 0.000 1.064 218 I HN 0.027 nan 8.210 nan 0.000 0.414 219 I N 0.672 121.124 120.570 -0.196 0.000 2.163 219 I HA -0.310 3.904 4.170 0.073 0.000 0.243 219 I C 2.672 178.772 176.117 -0.028 0.000 1.085 219 I CA 1.312 62.525 61.300 -0.144 0.000 1.347 219 I CB -0.527 37.303 38.000 -0.283 0.000 1.044 219 I HN 0.210 nan 8.210 nan 0.000 0.408 220 K N 1.577 121.995 120.400 0.030 0.000 2.063 220 K HA -0.259 4.105 4.320 0.073 0.000 0.208 220 K C 2.098 178.778 176.600 0.132 0.000 1.048 220 K CA 2.372 58.740 56.287 0.135 0.000 0.928 220 K CB -0.284 32.283 32.500 0.113 0.000 0.713 220 K HN 0.410 nan 8.250 nan 0.000 0.442 221 E N 0.646 120.874 120.200 0.047 0.000 2.058 221 E HA -0.189 4.205 4.350 0.073 0.000 0.194 221 E C 1.893 178.557 176.600 0.106 0.000 0.997 221 E CA 2.431 58.861 56.400 0.050 0.000 0.801 221 E CB -1.661 28.034 29.700 -0.009 0.000 0.746 221 E HN 0.767 nan 8.360 nan 0.000 0.450 222 T N -2.345 112.272 114.554 0.106 0.000 2.962 222 T HA -0.128 4.266 4.350 0.073 0.000 0.270 222 T C 1.998 176.890 174.700 0.320 0.000 1.088 222 T CA 1.459 63.667 62.100 0.180 0.000 1.127 222 T CB -0.356 68.595 68.868 0.137 0.000 0.883 222 T HN 0.589 nan 8.240 nan 0.000 0.493 223 H N 2.012 121.184 119.070 0.170 0.000 2.357 223 H HA 0.010 4.610 4.556 0.073 0.000 0.301 223 H C 1.756 177.290 175.328 0.343 0.000 1.082 223 H CA 1.701 57.892 56.048 0.237 0.000 1.342 223 H CB -0.592 29.263 29.762 0.155 0.000 1.389 223 H HN 0.279 nan 8.280 nan 0.000 0.511 224 D N -0.472 120.044 120.400 0.194 0.000 2.097 224 D HA -0.131 4.553 4.640 0.073 0.000 0.195 224 D C 2.337 178.717 176.300 0.133 0.000 0.989 224 D CA 1.511 55.569 54.000 0.097 0.000 0.827 224 D CB -0.372 40.482 40.800 0.090 0.000 0.966 224 D HN 0.324 nan 8.370 nan 0.000 0.456 225 S N 0.067 115.891 115.700 0.207 0.000 2.370 225 S HA -0.190 4.323 4.470 0.073 0.000 0.226 225 S C 1.689 176.531 174.600 0.404 0.000 1.033 225 S CA 1.108 59.480 58.200 0.287 0.000 1.011 225 S CB -0.510 62.864 63.200 0.290 0.000 0.852 225 S HN 0.501 nan 8.310 nan 0.000 0.457 226 W N 2.652 124.115 121.300 0.271 0.000 2.402 226 W HA -0.020 4.690 4.660 0.083 0.000 0.286 226 W C 1.792 178.317 176.519 0.009 0.000 1.221 226 W CA 0.913 58.379 57.345 0.201 0.000 1.257 226 W CB -0.115 29.502 29.460 0.261 0.000 1.120 226 W HN 0.105 nan 8.180 nan 0.000 0.551 227 K N 0.196 120.547 120.400 -0.082 0.000 2.147 227 K HA -0.258 4.106 4.320 0.073 0.000 0.205 227 K C 2.119 178.490 176.600 -0.381 0.000 1.049 227 K CA 1.962 58.013 56.287 -0.394 0.000 0.936 227 K CB -0.418 31.989 32.500 -0.154 0.000 0.722 227 K HN 0.512 nan 8.250 nan 0.000 0.446 228 Q N 0.873 120.559 119.800 -0.191 0.000 2.187 228 Q HA -0.116 4.267 4.340 0.073 0.000 0.199 228 Q C 2.155 178.025 176.000 -0.217 0.000 0.957 228 Q CA 0.796 56.512 55.803 -0.145 0.000 0.857 228 Q CB -0.267 28.458 28.738 -0.021 0.000 0.929 228 Q HN 0.133 nan 8.270 nan 0.000 0.453 229 L N 0.834 121.890 121.223 -0.277 0.000 1.976 229 L HA -0.112 4.272 4.340 0.073 0.000 0.209 229 L C 2.241 178.759 176.870 -0.586 0.000 1.071 229 L CA 1.586 56.171 54.840 -0.424 0.000 0.746 229 L CB -0.714 41.009 42.059 -0.560 0.000 0.890 229 L HN 0.376 nan 8.230 nan 0.000 0.432 230 I N 0.002 120.031 120.570 -0.902 0.000 2.454 230 I HA -0.142 4.072 4.170 0.073 0.000 0.254 230 I C 2.192 177.989 176.117 -0.533 0.000 1.156 230 I CA 1.369 62.147 61.300 -0.870 0.000 1.433 230 I CB -0.661 36.575 38.000 -1.273 0.000 1.082 230 I HN 0.340 nan 8.210 nan 0.000 0.432 231 A N -0.268 122.283 122.820 -0.449 0.000 2.206 231 A HA 0.379 4.743 4.320 0.073 0.000 0.211 231 A C 1.889 179.345 177.584 -0.214 0.000 1.158 231 A CA 0.650 52.517 52.037 -0.282 0.000 0.761 231 A CB -0.969 17.892 19.000 -0.232 0.000 0.801 231 A HN 0.783 nan 8.150 nan 0.000 0.473 232 G N -0.610 108.049 108.800 -0.234 0.000 2.136 232 G HA2 -0.252 3.751 3.960 0.073 0.000 0.242 232 G HA3 -0.252 3.751 3.960 0.073 0.000 0.242 232 G C 0.556 175.383 174.900 -0.122 0.000 0.989 232 G CA 0.596 45.593 45.100 -0.172 0.000 0.682 232 G HN 0.545 nan 8.290 nan 0.000 0.522 233 K N 0.500 120.828 120.400 -0.120 0.000 2.397 233 K HA 0.276 4.640 4.320 0.073 0.000 0.202 233 K C 1.414 177.996 176.600 -0.031 0.000 1.022 233 K CA 0.524 56.769 56.287 -0.070 0.000 1.141 233 K CB 0.583 33.042 32.500 -0.070 0.000 0.857 233 K HN 0.561 nan 8.250 nan 0.000 0.514 234 S N -0.180 115.503 115.700 -0.028 0.000 2.614 234 S HA 0.235 4.749 4.470 0.073 0.000 0.265 234 S C 0.607 175.246 174.600 0.064 0.000 1.303 234 S CA -0.748 57.488 58.200 0.060 0.000 1.000 234 S CB 1.436 64.692 63.200 0.093 0.000 0.935 234 S HN 0.008 nan 8.310 nan 0.000 0.551 238 K N 0.888 121.312 120.400 0.039 0.000 2.401 238 K HA 0.635 4.998 4.320 0.073 0.000 0.278 238 K C 1.474 178.108 176.600 0.056 0.000 1.018 238 K CA 0.767 57.077 56.287 0.038 0.000 0.981 238 K CB -0.260 32.267 32.500 0.044 0.000 0.933 238 K HN 1.854 nan 8.250 nan 0.000 0.477 239 G N 1.420 110.247 108.800 0.045 0.000 2.284 239 G HA2 -0.240 3.764 3.960 0.073 0.000 0.247 239 G HA3 -0.240 3.764 3.960 0.073 0.000 0.247 239 G C 0.158 175.095 174.900 0.061 0.000 1.012 239 G CA 0.199 45.334 45.100 0.057 0.000 0.618 239 G HN 0.834 nan 8.290 nan 0.000 0.521 240 I N 1.843 122.440 120.570 0.044 0.000 2.321 240 I HA 0.318 4.532 4.170 0.073 0.000 0.291 240 I C -0.496 175.639 176.117 0.030 0.000 0.998 240 I CA -0.804 60.528 61.300 0.054 0.000 1.227 240 I CB 1.490 39.486 38.000 -0.005 0.000 1.368 240 I HN 0.008 nan 8.210 nan 0.000 0.466 241 D N 6.930 127.379 120.400 0.081 0.000 2.312 241 D HA 0.209 4.893 4.640 0.073 0.000 0.252 241 D C 0.339 176.712 176.300 0.121 0.000 1.150 241 D CA 0.077 54.121 54.000 0.074 0.000 0.870 241 D CB 1.451 42.304 40.800 0.089 0.000 1.153 241 D HN 0.470 nan 8.370 nan 0.000 0.457 242 L N 2.760 123.982 121.223 -0.002 0.000 2.728 242 L HA 0.108 4.492 4.340 0.073 0.000 0.238 242 L C 0.783 177.596 176.870 -0.094 0.000 1.143 242 L CA -0.141 54.592 54.840 -0.177 0.000 0.937 242 L CB 0.289 42.147 42.059 -0.335 0.000 1.225 242 L HN 0.251 nan 8.230 nan 0.000 0.507 243 T N 2.283 116.860 114.554 0.039 0.000 2.905 243 T HA 0.095 4.489 4.350 0.073 0.000 0.299 243 T C 0.089 174.873 174.700 0.139 0.000 1.024 243 T CA 0.348 62.482 62.100 0.057 0.000 1.151 243 T CB 0.053 68.954 68.868 0.055 0.000 0.987 243 T HN 0.497 nan 8.240 nan 0.000 0.535 244 N N -0.074 118.689 118.700 0.105 0.000 2.525 244 N HA 0.508 5.292 4.740 0.073 0.000 0.270 244 N C -0.056 175.508 175.510 0.089 0.000 1.321 244 N CA -1.051 52.097 53.050 0.163 0.000 0.797 244 N CB 1.509 40.127 38.487 0.220 0.000 1.529 244 N HN 0.272 nan 8.380 nan 0.000 0.491 245 V N -3.618 116.359 119.914 0.104 0.000 3.346 245 V HA 0.375 4.539 4.120 0.073 0.000 0.309 245 V C 0.647 176.863 176.094 0.203 0.000 1.457 245 V CA 0.833 63.127 62.300 -0.010 0.000 1.069 245 V CB -0.319 31.486 31.823 -0.030 0.000 0.944 245 V HN 0.965 nan 8.190 nan 0.000 0.449 246 T N -2.069 112.679 114.554 0.324 0.000 3.058 246 T HA 0.441 4.835 4.350 0.073 0.000 0.278 246 T C 0.321 175.176 174.700 0.257 0.000 0.974 246 T CA 0.047 62.333 62.100 0.309 0.000 0.893 246 T CB -0.081 68.915 68.868 0.213 0.000 1.138 246 T HN 0.348 nan 8.240 nan 0.000 0.529 247 L N 2.128 123.515 121.223 0.274 0.000 2.426 247 L HA 0.424 4.808 4.340 0.073 0.000 0.255 247 L C -2.119 174.569 176.870 -0.303 0.000 1.080 247 L CA -2.328 52.544 54.840 0.053 0.000 0.960 247 L CB 1.408 43.532 42.059 0.109 0.000 1.326 247 L HN -0.090 nan 8.230 nan 0.000 0.441 248 P HA -0.149 nan 4.420 nan 0.000 0.221 248 P C 0.651 177.534 177.300 -0.695 0.000 1.145 248 P CA 1.081 63.362 63.100 -1.366 0.000 0.795 248 P CB 0.278 31.551 31.700 -0.711 0.000 0.775 249 D N -0.876 119.313 120.400 -0.352 0.000 2.491 249 D HA 0.045 4.728 4.640 0.073 0.000 0.228 249 D C -0.109 176.107 176.300 -0.141 0.000 1.183 249 D CA 0.099 53.981 54.000 -0.196 0.000 0.827 249 D CB -0.323 40.392 40.800 -0.140 0.000 0.989 249 D HN 0.130 nan 8.370 nan 0.000 0.494 250 T N -2.790 111.689 114.554 -0.125 0.000 2.895 250 T HA 0.420 4.814 4.350 0.073 0.000 0.283 250 T C -1.685 172.989 174.700 -0.044 0.000 1.014 250 T CA -1.640 60.403 62.100 -0.095 0.000 1.037 250 T CB 1.997 70.805 68.868 -0.101 0.000 1.006 250 T HN -0.261 nan 8.240 nan 0.000 0.468 251 P HA -0.032 nan 4.420 nan 0.000 0.221 251 P C 1.104 178.395 177.300 -0.014 0.000 1.145 251 P CA 1.017 64.092 63.100 -0.042 0.000 0.795 251 P CB -0.234 31.424 31.700 -0.069 0.000 0.775 252 T N -6.784 107.759 114.554 -0.017 0.000 3.129 252 T HA 0.102 4.496 4.350 0.073 0.000 0.267 252 T C 0.291 175.021 174.700 0.050 0.000 1.018 252 T CA -0.649 61.444 62.100 -0.010 0.000 0.903 252 T CB -0.975 67.850 68.868 -0.071 0.000 1.067 252 T HN -0.110 nan 8.240 nan 0.000 0.549 253 Y N 2.726 122.998 120.300 -0.047 0.000 2.810 253 Y HA 0.353 4.946 4.550 0.071 0.000 0.332 253 Y C 0.321 176.216 175.900 -0.008 0.000 1.243 253 Y CA 0.157 58.246 58.100 -0.018 0.000 1.537 253 Y CB 0.317 38.766 38.460 -0.018 0.000 1.265 253 Y HN 0.252 nan 8.280 nan 0.000 0.572 254 S N 6.198 121.657 115.700 -0.402 0.000 2.333 254 S HA 0.217 4.730 4.470 0.073 0.000 0.208 254 S C 0.208 174.597 174.600 -0.352 0.000 0.911 254 S CA -0.827 57.185 58.200 -0.314 0.000 1.075 254 S CB 0.229 63.353 63.200 -0.126 0.000 1.293 254 S HN 0.869 nan 8.310 nan 0.000 0.396 255 K N 1.829 121.954 120.400 -0.459 0.000 2.152 255 K HA -0.087 4.277 4.320 0.073 0.000 0.206 255 K C 2.182 178.689 176.600 -0.155 0.000 1.048 255 K CA 1.336 57.445 56.287 -0.297 0.000 0.933 255 K CB -0.159 32.202 32.500 -0.233 0.000 0.721 255 K HN 0.648 nan 8.250 nan 0.000 0.447 256 A N 1.684 124.425 122.820 -0.131 0.000 1.978 256 A HA -0.145 4.219 4.320 0.073 0.000 0.220 256 A C 2.376 179.916 177.584 -0.074 0.000 1.170 256 A CA 1.746 53.733 52.037 -0.083 0.000 0.636 256 A CB -0.557 18.403 19.000 -0.066 0.000 0.810 256 A HN 0.337 nan 8.150 nan 0.000 0.448 257 A N -0.636 122.136 122.820 -0.079 0.000 1.917 257 A HA -0.179 4.185 4.320 0.073 0.000 0.219 257 A C 2.470 180.018 177.584 -0.061 0.000 1.182 257 A CA 2.278 54.283 52.037 -0.054 0.000 0.633 257 A CB -1.026 17.952 19.000 -0.037 0.000 0.819 257 A HN 0.574 nan 8.150 nan 0.000 0.448 258 S N -0.245 115.416 115.700 -0.065 0.000 2.368 258 S HA -0.186 4.328 4.470 0.073 0.000 0.225 258 S C 1.573 176.122 174.600 -0.085 0.000 1.030 258 S CA 1.704 59.864 58.200 -0.067 0.000 0.999 258 S CB -0.536 62.638 63.200 -0.044 0.000 0.844 258 S HN 0.618 nan 8.310 nan 0.000 0.459 259 D N 1.294 121.652 120.400 -0.071 0.000 2.219 259 D HA 0.055 4.739 4.640 0.073 0.000 0.205 259 D C 1.922 178.179 176.300 -0.072 0.000 0.970 259 D CA 1.044 55.005 54.000 -0.065 0.000 0.851 259 D CB -0.469 40.301 40.800 -0.050 0.000 0.943 259 D HN 0.509 nan 8.370 nan 0.000 0.488 260 A N 0.630 123.405 122.820 -0.075 0.000 2.167 260 A HA -0.002 4.362 4.320 0.073 0.000 0.214 260 A C 0.959 178.482 177.584 -0.103 0.000 1.151 260 A CA 0.029 52.024 52.037 -0.070 0.000 0.735 260 A CB -0.183 18.787 19.000 -0.050 0.000 0.802 260 A HN 0.034 nan 8.150 nan 0.000 0.467 261 I N 1.289 121.757 120.570 -0.169 0.000 2.556 261 I HA 0.179 4.393 4.170 0.073 0.000 0.284 261 I C -2.137 173.857 176.117 -0.204 0.000 1.114 261 I CA -2.840 58.284 61.300 -0.293 0.000 1.418 261 I CB -0.299 37.372 38.000 -0.548 0.000 1.394 261 I HN 0.016 nan 8.210 nan 0.000 0.552 262 P HA 0.159 nan 4.420 nan 0.000 0.270 262 P C -2.419 174.829 177.300 -0.086 0.000 1.227 262 P CA -0.701 62.348 63.100 -0.085 0.000 0.788 262 P CB -0.368 31.309 31.700 -0.038 0.000 0.926 263 P HA 0.136 nan 4.420 nan 0.000 0.274 263 P C -0.799 176.497 177.300 -0.007 0.000 1.246 263 P CA -0.340 62.742 63.100 -0.029 0.000 0.795 263 P CB 0.362 32.052 31.700 -0.016 0.000 1.006 264 A N 2.109 124.932 122.820 0.005 0.000 2.565 264 A HA 0.210 4.574 4.320 0.073 0.000 0.237 264 A C 0.772 178.375 177.584 0.032 0.000 1.053 264 A CA 0.389 52.443 52.037 0.027 0.000 0.755 264 A CB -0.786 18.231 19.000 0.029 0.000 0.980 264 A HN 0.527 nan 8.150 nan 0.000 0.506 268 A N 1.159 124.004 122.820 0.043 0.000 2.445 268 A HA 0.173 4.536 4.320 0.073 0.000 0.242 268 A C -0.545 177.058 177.584 0.032 0.000 1.075 268 A CA 0.132 52.190 52.037 0.035 0.000 0.777 268 A CB -0.120 18.896 19.000 0.026 0.000 1.013 268 A HN 0.574 nan 8.150 nan 0.000 0.493 269 D N 1.054 121.467 120.400 0.022 0.000 2.533 269 D HA 0.337 5.021 4.640 0.073 0.000 0.236 269 D C 0.713 177.018 176.300 0.009 0.000 1.137 269 D CA 1.415 55.416 54.000 0.003 0.000 0.867 269 D CB 0.505 41.304 40.800 -0.001 0.000 1.170 269 D HN 0.746 nan 8.370 nan 0.000 0.474 270 A N 4.313 127.138 122.820 0.008 0.000 2.386 270 A HA 0.422 4.786 4.320 0.073 0.000 0.248 270 A C -2.018 175.578 177.584 0.020 0.000 1.082 270 A CA -1.051 50.999 52.037 0.021 0.000 0.789 270 A CB -0.094 18.926 19.000 0.032 0.000 1.025 270 A HN 0.393 nan 8.150 nan 0.000 0.490 271 P HA 0.261 nan 4.420 nan 0.000 0.269 271 P C -0.781 176.515 177.300 -0.006 0.000 1.209 271 P CA 0.313 63.413 63.100 0.001 0.000 0.776 271 P CB 0.410 32.108 31.700 -0.003 0.000 0.876 272 I N 1.384 121.925 120.570 -0.049 0.000 2.377 272 I HA 0.171 4.385 4.170 0.073 0.000 0.293 272 I C 1.017 177.032 176.117 -0.171 0.000 0.987 272 I CA -0.757 60.451 61.300 -0.153 0.000 1.185 272 I CB 0.954 38.807 38.000 -0.243 0.000 1.341 272 I HN 0.331 nan 8.210 nan 0.000 0.455 273 D N 6.001 126.281 120.400 -0.200 0.000 2.583 273 D HA -0.093 4.591 4.640 0.073 0.000 0.232 273 D C 0.892 177.108 176.300 -0.139 0.000 1.128 273 D CA 0.203 54.121 54.000 -0.135 0.000 0.859 273 D CB 0.988 41.722 40.800 -0.111 0.000 1.169 273 D HN 0.389 nan 8.370 nan 0.000 0.481 274 K N 1.859 122.210 120.400 -0.081 0.000 2.360 274 K HA -0.117 4.247 4.320 0.073 0.000 0.201 274 K C 1.991 178.557 176.600 -0.057 0.000 1.046 274 K CA 0.706 56.953 56.287 -0.066 0.000 0.940 274 K CB -0.412 32.062 32.500 -0.044 0.000 0.748 274 K HN 0.538 nan 8.250 nan 0.000 0.465 275 S N 0.880 116.552 115.700 -0.048 0.000 2.419 275 S HA -0.107 4.407 4.470 0.073 0.000 0.235 275 S C 1.824 176.429 174.600 0.008 0.000 1.019 275 S CA 0.744 58.939 58.200 -0.008 0.000 0.982 275 S CB -0.271 62.941 63.200 0.020 0.000 0.789 275 S HN 0.080 nan 8.310 nan 0.000 0.490 276 I N 2.981 123.511 120.570 -0.068 0.000 2.756 276 I HA -0.078 4.136 4.170 0.073 0.000 0.262 276 I C 1.488 177.611 176.117 0.010 0.000 1.225 276 I CA 0.750 62.017 61.300 -0.056 0.000 1.472 276 I CB -1.532 36.294 38.000 -0.289 0.000 1.094 276 I HN 0.220 nan 8.210 nan 0.000 0.454 277 D N 1.112 121.497 120.400 -0.024 0.000 2.178 277 D HA -0.149 4.535 4.640 0.073 0.000 0.201 277 D C 1.350 177.635 176.300 -0.025 0.000 0.980 277 D CA 0.683 54.660 54.000 -0.038 0.000 0.842 277 D CB -0.123 40.640 40.800 -0.063 0.000 0.948 277 D HN 0.326 nan 8.370 nan 0.000 0.472 278 K N 0.355 120.765 120.400 0.016 0.000 2.489 278 K HA -0.083 4.280 4.320 0.073 0.000 0.278 278 K C -0.573 176.075 176.600 0.080 0.000 1.000 278 K CA -0.201 56.074 56.287 -0.020 0.000 1.012 278 K CB 0.434 32.839 32.500 -0.158 0.000 0.903 278 K HN -0.099 nan 8.250 nan 0.000 0.485 279 W N 5.875 127.111 121.300 -0.107 0.000 2.335 279 W HA 0.286 4.990 4.660 0.074 0.000 0.307 279 W C -1.158 175.231 176.519 -0.216 0.000 1.117 279 W CA -1.175 56.123 57.345 -0.078 0.000 1.228 279 W CB 0.110 29.546 29.460 -0.041 0.000 1.240 279 W HN 0.434 nan 8.180 nan 0.000 0.468 280 F N 5.093 125.127 119.950 0.140 0.000 2.404 280 F HA 0.316 4.887 4.527 0.073 0.000 0.339 280 F C -0.159 175.496 175.800 -0.242 0.000 1.105 280 F CA -0.465 57.558 58.000 0.039 0.000 1.087 280 F CB 0.612 39.643 39.000 0.053 0.000 1.143 280 F HN -0.014 nan 8.300 nan 0.000 0.491 281 F N 5.002 125.008 119.950 0.093 0.000 2.300 281 F HA 0.329 4.901 4.527 0.075 0.000 0.364 281 F C 0.800 176.628 175.800 0.045 0.000 1.090 281 F CA -0.484 57.510 58.000 -0.011 0.000 1.200 281 F CB 0.347 39.242 39.000 -0.176 0.000 1.493 281 F HN 0.379 nan 8.300 nan 0.000 0.518 282 I N -2.568 118.089 120.570 0.144 0.000 4.338 282 I HA 0.309 4.523 4.170 0.073 0.000 0.329 282 I C 0.957 177.124 176.117 0.084 0.000 1.378 282 I CA -0.098 61.266 61.300 0.106 0.000 1.170 282 I CB 0.043 38.089 38.000 0.076 0.000 1.206 282 I HN 0.170 nan 8.210 nan 0.000 0.432 283 S N 0.000 115.761 115.700 0.102 0.000 2.498 283 S HA 0.000 4.514 4.470 0.073 0.000 0.327 283 S CA 0.000 58.263 58.200 0.105 0.000 1.107 283 S CB 0.000 63.282 63.200 0.136 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517