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 2ik9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNXXXXET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TEWKVIAIDI 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 0.000 174.560 174.700 -0.233 0.000 1.109 1 T CA 0.000 61.980 62.100 -0.200 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 2 Y N 2.637 122.966 120.300 0.048 0.000 2.320 2 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 2 Y C 1.368 177.317 175.900 0.081 0.000 1.055 2 Y CA -0.459 57.676 58.100 0.059 0.000 1.143 2 Y CB 1.362 39.852 38.460 0.052 0.000 1.193 2 Y HN 0.806 nan 8.280 nan 0.000 0.477 3 T N -1.963 112.743 114.554 0.253 0.000 2.742 3 T HA 0.791 5.141 4.350 0.001 0.000 0.282 3 T C -0.312 174.503 174.700 0.191 0.000 1.025 3 T CA -0.967 61.248 62.100 0.192 0.000 1.020 3 T CB 1.635 70.572 68.868 0.114 0.000 1.317 3 T HN 0.519 nan 8.240 nan 0.000 0.538 4 T N -1.265 113.385 114.554 0.160 0.000 2.908 4 T HA 0.693 5.043 4.350 0.001 0.000 0.290 4 T C -0.710 174.055 174.700 0.108 0.000 1.034 4 T CA -1.020 61.167 62.100 0.146 0.000 1.010 4 T CB 1.847 70.819 68.868 0.173 0.000 1.068 4 T HN 0.908 nan 8.240 nan 0.000 0.481 5 R N 1.759 122.330 120.500 0.118 0.000 2.388 5 R HA 0.363 4.704 4.340 0.001 0.000 0.314 5 R C -0.815 175.549 176.300 0.107 0.000 0.959 5 R CA -0.528 55.632 56.100 0.100 0.000 0.851 5 R CB 1.369 31.722 30.300 0.087 0.000 1.168 5 R HN 0.844 nan 8.270 nan 0.000 0.472 6 Q N 5.462 125.303 119.800 0.068 0.000 2.278 6 Q HA 0.301 4.641 4.340 0.001 0.000 0.257 6 Q C -0.737 175.294 176.000 0.052 0.000 0.928 6 Q CA -0.759 55.065 55.803 0.035 0.000 0.932 6 Q CB 1.067 29.850 28.738 0.074 0.000 1.221 6 Q HN 0.493 nan 8.270 nan 0.000 0.434 7 I N 3.825 124.415 120.570 0.033 0.000 2.336 7 I HA 0.540 4.710 4.170 0.001 0.000 0.292 7 I C 0.887 177.052 176.117 0.080 0.000 0.991 7 I CA 0.443 61.780 61.300 0.062 0.000 1.227 7 I CB 0.146 38.202 38.000 0.094 0.000 1.366 7 I HN 0.911 nan 8.210 nan 0.000 0.466 8 G N 4.863 113.726 108.800 0.106 0.000 2.725 8 G HA2 0.105 4.065 3.960 0.001 0.000 0.220 8 G HA3 0.105 4.065 3.960 0.001 0.000 0.220 8 G C -0.430 174.586 174.900 0.193 0.000 1.357 8 G CA -0.327 44.856 45.100 0.139 0.000 0.866 8 G HN 1.048 nan 8.290 nan 0.000 0.548 9 A N -0.055 122.866 122.820 0.169 0.000 2.309 9 A HA 0.702 5.023 4.320 0.001 0.000 0.298 9 A C 0.681 178.329 177.584 0.106 0.000 1.165 9 A CA 0.581 52.697 52.037 0.131 0.000 0.821 9 A CB 0.758 19.802 19.000 0.074 0.000 1.102 9 A HN 1.083 nan 8.150 nan 0.000 0.500 10 K N 1.971 122.350 120.400 -0.035 0.000 2.518 10 K HA -0.025 4.295 4.320 0.001 0.000 0.276 10 K C -0.124 176.317 176.600 -0.264 0.000 0.974 10 K CA 0.668 56.658 56.287 -0.495 0.000 0.986 10 K CB 0.024 32.281 32.500 -0.405 0.000 0.901 10 K HN 0.805 nan 8.250 nan 0.000 0.497 11 N N 0.661 119.166 118.700 -0.325 0.000 2.815 11 N HA -0.160 4.581 4.740 0.001 0.000 0.249 11 N C -0.898 174.624 175.510 0.020 0.000 1.114 11 N CA 1.483 54.495 53.050 -0.063 0.000 0.717 11 N CB -1.887 36.647 38.487 0.078 0.000 1.074 11 N HN 0.841 nan 8.380 nan 0.000 0.555 12 T N -3.664 110.893 114.554 0.006 0.000 2.901 12 T HA 0.664 5.014 4.350 0.001 0.000 0.293 12 T C 1.355 176.104 174.700 0.082 0.000 1.084 12 T CA -0.966 61.172 62.100 0.063 0.000 1.008 12 T CB 1.540 70.455 68.868 0.079 0.000 1.170 12 T HN -0.040 nan 8.240 nan 0.000 0.509 13 L N 0.121 121.388 121.223 0.073 0.000 2.191 13 L HA 0.000 4.341 4.340 0.001 0.000 0.212 13 L C 2.207 179.128 176.870 0.084 0.000 1.103 13 L CA 1.299 56.180 54.840 0.067 0.000 0.769 13 L CB -0.453 41.637 42.059 0.052 0.000 0.908 13 L HN 0.716 nan 8.230 nan 0.000 0.438 14 E N -1.434 118.827 120.200 0.101 0.000 2.442 14 E HA -0.070 4.280 4.350 0.001 0.000 0.195 14 E C 0.055 176.734 176.600 0.132 0.000 1.030 14 E CA -0.117 56.342 56.400 0.099 0.000 0.869 14 E CB -0.036 29.716 29.700 0.088 0.000 0.857 14 E HN 0.289 nan 8.360 nan 0.000 0.505 15 Y N 2.457 122.769 120.300 0.020 0.000 2.632 15 Y HA 0.043 4.593 4.550 0.001 0.000 0.329 15 Y C -0.309 175.589 175.900 -0.002 0.000 1.174 15 Y CA 0.119 58.229 58.100 0.016 0.000 1.469 15 Y CB 0.270 38.735 38.460 0.008 0.000 1.242 15 Y HN -0.263 nan 8.280 nan 0.000 0.540 16 K N 5.232 125.363 120.400 -0.449 0.000 2.498 16 K HA 0.609 4.929 4.320 0.001 0.000 0.254 16 K C -1.813 174.432 176.600 -0.593 0.000 0.933 16 K CA -1.104 54.884 56.287 -0.499 0.000 0.806 16 K CB 2.552 34.916 32.500 -0.227 0.000 1.301 16 K HN 0.365 nan 8.250 nan 0.000 0.432 17 V N 3.287 122.850 119.914 -0.585 0.000 2.407 17 V HA 0.344 4.464 4.120 0.001 0.000 0.291 17 V C -1.244 174.675 176.094 -0.292 0.000 1.018 17 V CA -0.853 61.250 62.300 -0.329 0.000 0.842 17 V CB 0.575 32.247 31.823 -0.251 0.000 0.996 17 V HN 0.594 nan 8.190 nan 0.000 0.426 18 Y N 4.085 124.338 120.300 -0.080 0.000 2.352 18 Y HA 0.584 5.134 4.550 0.000 0.000 0.326 18 Y C 0.488 176.386 175.900 -0.004 0.000 1.166 18 Y CA -0.748 57.331 58.100 -0.035 0.000 1.182 18 Y CB 1.331 39.780 38.460 -0.019 0.000 1.216 18 Y HN 0.442 nan 8.280 nan 0.000 0.474 19 I N 2.869 123.529 120.570 0.150 0.000 2.395 19 I HA 0.198 4.368 4.170 0.001 0.000 0.289 19 I C -0.313 175.913 176.117 0.182 0.000 1.023 19 I CA -0.300 61.076 61.300 0.127 0.000 1.350 19 I CB 0.845 38.862 38.000 0.029 0.000 1.409 19 I HN 0.574 nan 8.210 nan 0.000 0.507 20 E N 5.783 126.101 120.200 0.197 0.000 2.191 20 E HA 0.346 4.696 4.350 0.001 0.000 0.274 20 E C -0.768 175.973 176.600 0.235 0.000 0.948 20 E CA -0.959 55.546 56.400 0.174 0.000 0.802 20 E CB 2.315 32.083 29.700 0.114 0.000 1.137 20 E HN 0.347 nan 8.360 nan 0.000 0.397 21 K N 2.912 123.412 120.400 0.168 0.000 2.339 21 K HA 0.086 4.406 4.320 0.001 0.000 0.264 21 K C -0.971 175.625 176.600 -0.006 0.000 0.986 21 K CA -0.398 55.915 56.287 0.044 0.000 0.866 21 K CB 0.590 33.123 32.500 0.054 0.000 1.103 21 K HN 0.419 nan 8.250 nan 0.000 0.441 22 D N 3.899 124.270 120.400 -0.048 0.000 2.686 22 D HA -0.207 4.433 4.640 0.001 0.000 0.235 22 D C 0.710 177.009 176.300 -0.001 0.000 1.160 22 D CA 1.761 55.743 54.000 -0.030 0.000 0.645 22 D CB -1.124 39.652 40.800 -0.040 0.000 1.039 22 D HN 1.099 nan 8.370 nan 0.000 0.423 23 G N -0.712 108.098 108.800 0.016 0.000 2.199 23 G HA2 -0.357 3.603 3.960 0.001 0.000 0.254 23 G HA3 -0.357 3.603 3.960 0.001 0.000 0.254 23 G C 0.272 175.183 174.900 0.018 0.000 0.982 23 G CA 0.622 45.733 45.100 0.018 0.000 0.632 23 G HN 0.476 nan 8.290 nan 0.000 0.529 24 K N 1.428 121.844 120.400 0.027 0.000 2.235 24 K HA 0.466 4.787 4.320 0.001 0.000 0.266 24 K C -2.744 173.884 176.600 0.046 0.000 0.980 24 K CA -2.053 54.247 56.287 0.022 0.000 0.849 24 K CB 2.085 34.598 32.500 0.022 0.000 1.098 24 K HN -0.002 nan 8.250 nan 0.000 0.445 25 P HA -0.064 nan 4.420 nan 0.000 0.265 25 P C -0.635 176.717 177.300 0.086 0.000 1.193 25 P CA -0.284 62.848 63.100 0.053 0.000 0.765 25 P CB 0.664 32.331 31.700 -0.055 0.000 0.823 26 V N -0.120 119.877 119.914 0.139 0.000 3.141 26 V HA 0.646 4.767 4.120 0.001 0.000 0.312 26 V C -0.144 176.044 176.094 0.155 0.000 1.157 26 V CA -1.116 61.271 62.300 0.145 0.000 1.041 26 V CB 1.844 33.771 31.823 0.173 0.000 1.071 26 V HN 0.416 nan 8.190 nan 0.000 0.441 27 S N 1.069 116.861 115.700 0.154 0.000 2.488 27 S HA 0.505 4.975 4.470 0.001 0.000 0.278 27 S C 1.306 175.953 174.600 0.077 0.000 1.259 27 S CA 0.101 58.383 58.200 0.136 0.000 1.061 27 S CB 0.719 64.032 63.200 0.187 0.000 0.910 27 S HN 1.746 nan 8.310 nan 0.000 0.491 28 A N 5.574 128.411 122.820 0.030 0.000 2.121 28 A HA 0.070 4.390 4.320 0.001 0.000 0.218 28 A C 1.550 179.117 177.584 -0.028 0.000 1.154 28 A CA 0.813 52.829 52.037 -0.035 0.000 0.679 28 A CB -0.515 18.437 19.000 -0.080 0.000 0.795 28 A HN 0.876 nan 8.150 nan 0.000 0.458 29 F N -0.187 119.608 119.950 -0.258 0.000 2.220 29 F HA 0.110 4.637 4.527 0.001 0.000 0.290 29 F C 2.000 177.604 175.800 -0.326 0.000 1.080 29 F CA 1.456 59.222 58.000 -0.390 0.000 1.318 29 F CB -0.595 38.005 39.000 -0.666 0.000 1.063 29 F HN 0.431 nan 8.300 nan 0.000 0.498 30 H N -2.091 117.131 119.070 0.254 0.000 2.604 30 H HA 0.128 4.684 4.556 0.001 0.000 0.273 30 H C 0.991 176.445 175.328 0.211 0.000 0.971 30 H CA 0.697 56.907 56.048 0.269 0.000 1.249 30 H CB 0.428 30.337 29.762 0.245 0.000 1.449 30 H HN 0.071 nan 8.280 nan 0.000 0.512 31 D N 0.467 121.006 120.400 0.231 0.000 2.367 31 D HA 0.109 4.749 4.640 0.001 0.000 0.207 31 D C 0.134 176.518 176.300 0.139 0.000 1.034 31 D CA 0.278 54.400 54.000 0.203 0.000 0.861 31 D CB 0.835 41.755 40.800 0.201 0.000 0.943 31 D HN 0.308 nan 8.370 nan 0.000 0.515 32 I N 2.827 123.422 120.570 0.042 0.000 2.312 32 I HA 0.171 4.341 4.170 0.001 0.000 0.291 32 I C -2.271 173.821 176.117 -0.041 0.000 1.031 32 I CA -1.975 59.309 61.300 -0.026 0.000 1.293 32 I CB 1.175 39.056 38.000 -0.198 0.000 1.403 32 I HN -0.391 nan 8.210 nan 0.000 0.484 33 P HA -0.052 nan 4.420 nan 0.000 0.265 33 P C 0.567 177.792 177.300 -0.126 0.000 1.193 33 P CA -0.253 62.841 63.100 -0.010 0.000 0.765 33 P CB 0.724 32.467 31.700 0.071 0.000 0.823 34 L N 4.327 125.386 121.223 -0.274 0.000 2.042 34 L HA -0.090 4.250 4.340 0.001 0.000 0.210 34 L C 0.226 176.820 176.870 -0.460 0.000 1.076 34 L CA 1.788 56.329 54.840 -0.498 0.000 0.749 34 L CB -1.000 40.488 42.059 -0.952 0.000 0.893 34 L HN 0.252 nan 8.230 nan 0.000 0.432 35 Y N -0.882 119.304 120.300 -0.189 0.000 2.326 35 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 35 Y C 1.150 176.965 175.900 -0.142 0.000 1.023 35 Y CA -0.198 57.765 58.100 -0.228 0.000 1.143 35 Y CB 1.109 39.425 38.460 -0.240 0.000 1.183 35 Y HN 0.061 nan 8.280 nan 0.000 0.485 36 A N 1.587 124.404 122.820 -0.005 0.000 1.935 36 A HA -0.016 4.304 4.320 0.001 0.000 0.214 36 A C 0.289 177.862 177.584 -0.017 0.000 1.178 36 A CA 1.383 53.423 52.037 0.006 0.000 0.640 36 A CB 0.097 19.097 19.000 0.000 0.000 0.825 36 A HN 0.635 nan 8.150 nan 0.000 0.447 37 D N -1.333 119.027 120.400 -0.066 0.000 2.328 37 D HA 0.191 4.831 4.640 0.001 0.000 0.243 37 D C 0.464 176.653 176.300 -0.186 0.000 1.324 37 D CA -0.383 53.555 54.000 -0.103 0.000 0.966 37 D CB 0.764 41.508 40.800 -0.095 0.000 1.324 37 D HN 0.141 nan 8.370 nan 0.000 0.549 38 K N 1.692 121.940 120.400 -0.254 0.000 2.063 38 K HA -0.210 4.110 4.320 0.001 0.000 0.208 38 K C 1.842 178.195 176.600 -0.412 0.000 1.048 38 K CA 2.052 57.997 56.287 -0.569 0.000 0.928 38 K CB 0.253 32.320 32.500 -0.722 0.000 0.713 38 K HN 0.392 nan 8.250 nan 0.000 0.442 39 E N 1.009 121.052 120.200 -0.262 0.000 2.204 39 E HA -0.163 4.187 4.350 0.001 0.000 0.195 39 E C 1.241 177.745 176.600 -0.159 0.000 0.990 39 E CA 1.591 57.879 56.400 -0.187 0.000 0.821 39 E CB -0.497 29.124 29.700 -0.131 0.000 0.750 39 E HN 0.416 nan 8.360 nan 0.000 0.477 40 N N 0.612 119.214 118.700 -0.163 0.000 2.238 40 N HA 0.015 4.755 4.740 0.001 0.000 0.222 40 N C -0.439 174.968 175.510 -0.172 0.000 1.133 40 N CA 0.215 53.185 53.050 -0.133 0.000 0.854 40 N CB 0.729 39.157 38.487 -0.099 0.000 1.041 40 N HN 0.304 nan 8.380 nan 0.000 0.510 41 N N 0.959 119.503 118.700 -0.260 0.000 2.727 41 N HA -0.164 4.576 4.740 0.001 0.000 0.249 41 N C -0.832 174.328 175.510 -0.584 0.000 1.048 41 N CA 0.714 53.518 53.050 -0.411 0.000 0.714 41 N CB -1.012 37.371 38.487 -0.174 0.000 0.959 41 N HN 0.282 nan 8.380 nan 0.000 0.544 42 I N 0.889 121.181 120.570 -0.464 0.000 2.315 42 I HA 0.347 4.517 4.170 0.001 0.000 0.291 42 I C 0.796 176.645 176.117 -0.445 0.000 1.006 42 I CA -0.395 60.707 61.300 -0.330 0.000 1.265 42 I CB -0.104 37.811 38.000 -0.142 0.000 1.387 42 I HN -0.090 nan 8.210 nan 0.000 0.475 43 F N 4.295 124.176 119.950 -0.115 0.000 2.470 43 F HA 0.406 4.933 4.527 0.000 0.000 0.329 43 F C 0.925 176.649 175.800 -0.126 0.000 1.072 43 F CA -0.786 57.046 58.000 -0.280 0.000 0.989 43 F CB 1.040 39.653 39.000 -0.646 0.000 1.193 43 F HN 0.351 nan 8.300 nan 0.000 0.481 44 N N 2.872 121.599 118.700 0.045 0.000 2.444 44 N HA 0.235 4.975 4.740 0.001 0.000 0.271 44 N C -0.827 174.767 175.510 0.139 0.000 1.069 44 N CA -0.152 52.925 53.050 0.046 0.000 0.965 44 N CB 1.465 39.932 38.487 -0.033 0.000 1.092 44 N HN 0.617 nan 8.380 nan 0.000 0.476 45 M N 2.635 122.299 119.600 0.107 0.000 2.238 45 M HA 0.291 4.771 4.480 0.001 0.000 0.350 45 M C -1.130 175.097 176.300 -0.123 0.000 1.138 45 M CA -0.768 54.545 55.300 0.023 0.000 1.040 45 M CB 1.072 33.631 32.600 -0.069 0.000 1.639 45 M HN 0.034 nan 8.290 nan 0.000 0.451 46 V N 5.975 125.786 119.914 -0.172 0.000 2.385 46 V HA 0.228 4.349 4.120 0.001 0.000 0.269 46 V C -0.137 175.813 176.094 -0.240 0.000 1.043 46 V CA -0.644 61.528 62.300 -0.213 0.000 0.906 46 V CB 1.077 32.779 31.823 -0.203 0.000 0.995 46 V HN 0.658 nan 8.190 nan 0.000 0.467 47 V N 5.513 125.280 119.914 -0.245 0.000 2.488 47 V HA 0.205 4.325 4.120 0.001 0.000 0.277 47 V C 0.900 176.882 176.094 -0.187 0.000 1.046 47 V CA 0.068 62.225 62.300 -0.238 0.000 0.986 47 V CB 1.128 32.788 31.823 -0.271 0.000 0.989 47 V HN 0.983 nan 8.190 nan 0.000 0.475 48 E N 3.871 123.977 120.200 -0.157 0.000 2.175 48 E HA 0.330 4.680 4.350 0.001 0.000 0.195 48 E C -0.108 176.437 176.600 -0.092 0.000 0.934 48 E CA 0.413 56.752 56.400 -0.102 0.000 0.870 48 E CB 0.623 30.280 29.700 -0.071 0.000 0.838 48 E HN 0.576 nan 8.360 nan 0.000 0.474 49 I N 2.381 122.876 120.570 -0.126 0.000 2.468 49 I HA 0.281 4.452 4.170 0.001 0.000 0.285 49 I C -2.626 173.391 176.117 -0.167 0.000 1.039 49 I CA -2.637 58.540 61.300 -0.206 0.000 1.074 49 I CB 2.061 39.752 38.000 -0.515 0.000 1.228 49 I HN -0.226 nan 8.210 nan 0.000 0.436 50 P HA 0.097 nan 4.420 nan 0.000 0.271 50 P C -0.405 176.819 177.300 -0.126 0.000 1.218 50 P CA -0.419 62.627 63.100 -0.090 0.000 0.780 50 P CB 0.531 32.220 31.700 -0.019 0.000 0.901 51 R N 2.962 123.338 120.500 -0.206 0.000 2.583 51 R HA -0.083 4.257 4.340 0.001 0.000 0.274 51 R C -0.066 176.099 176.300 -0.225 0.000 0.998 51 R CA 0.406 56.275 56.100 -0.385 0.000 1.081 51 R CB -0.229 29.629 30.300 -0.737 0.000 0.940 51 R HN 0.544 nan 8.270 nan 0.000 0.413 52 W N 0.759 121.983 121.300 -0.125 0.000 3.105 52 W HA -0.243 4.418 4.660 0.001 0.000 0.308 52 W C -0.045 176.264 176.519 -0.351 0.000 1.182 52 W CA 0.983 58.153 57.345 -0.292 0.000 0.612 52 W CB -2.841 26.486 29.460 -0.221 0.000 2.238 52 W HN 0.714 nan 8.180 nan 0.000 1.307 53 T N -2.670 111.901 114.554 0.027 0.000 2.949 53 T HA 0.686 5.036 4.350 0.001 0.000 0.287 53 T C 0.807 175.614 174.700 0.177 0.000 1.034 53 T CA 0.185 62.317 62.100 0.055 0.000 1.018 53 T CB 2.168 71.061 68.868 0.042 0.000 1.135 53 T HN -0.087 nan 8.240 nan 0.000 0.532 54 N N -0.364 118.475 118.700 0.232 0.000 2.445 54 N HA 0.362 5.102 4.740 0.001 0.000 0.204 54 N C 0.450 176.184 175.510 0.374 0.000 1.098 54 N CA -0.022 53.253 53.050 0.374 0.000 0.859 54 N CB 0.311 39.031 38.487 0.388 0.000 1.249 54 N HN 0.907 nan 8.380 nan 0.000 0.462 55 A N 1.257 124.222 122.820 0.241 0.000 2.520 55 A HA 0.055 4.376 4.320 0.001 0.000 0.245 55 A C 0.243 177.763 177.584 -0.107 0.000 1.072 55 A CA 0.256 52.225 52.037 -0.114 0.000 0.761 55 A CB 0.013 18.915 19.000 -0.163 0.000 1.004 55 A HN 0.170 nan 8.150 nan 0.000 0.499 56 K N 3.743 124.053 120.400 -0.150 0.000 2.142 56 K HA 0.361 4.681 4.320 0.001 0.000 0.250 56 K C -0.867 175.688 176.600 -0.076 0.000 1.148 56 K CA -0.028 56.231 56.287 -0.046 0.000 1.040 56 K CB -0.375 32.147 32.500 0.037 0.000 1.569 56 K HN 0.692 nan 8.250 nan 0.000 0.361 57 L N 3.149 124.322 121.223 -0.083 0.000 2.312 57 L HA 0.382 4.723 4.340 0.001 0.000 0.281 57 L C -0.091 176.763 176.870 -0.027 0.000 1.070 57 L CA -0.328 54.494 54.840 -0.030 0.000 0.805 57 L CB 1.148 43.214 42.059 0.013 0.000 1.174 57 L HN 0.515 nan 8.230 nan 0.000 0.434 58 E N 2.712 122.898 120.200 -0.023 0.000 2.343 58 E HA 0.397 4.747 4.350 0.001 0.000 0.278 58 E C -1.061 175.493 176.600 -0.075 0.000 0.910 58 E CA -0.846 55.533 56.400 -0.035 0.000 0.757 58 E CB 2.792 32.486 29.700 -0.009 0.000 1.218 58 E HN 0.422 nan 8.360 nan 0.000 0.435 59 I N 2.135 122.636 120.570 -0.114 0.000 2.821 59 I HA -0.074 4.096 4.170 0.001 0.000 0.294 59 I C 0.121 176.171 176.117 -0.112 0.000 1.210 59 I CA 0.983 62.195 61.300 -0.146 0.000 1.430 59 I CB -0.004 37.864 38.000 -0.219 0.000 1.356 59 I HN 0.400 nan 8.210 nan 0.000 0.563 60 T N 7.334 121.837 114.554 -0.085 0.000 2.727 60 T HA 0.161 4.512 4.350 0.001 0.000 0.298 60 T C 1.094 175.812 174.700 0.029 0.000 0.942 60 T CA -0.712 61.368 62.100 -0.033 0.000 0.997 60 T CB 0.953 69.794 68.868 -0.045 0.000 0.917 60 T HN 0.521 nan 8.240 nan 0.000 0.487 61 K N 1.975 122.417 120.400 0.070 0.000 2.147 61 K HA -0.113 4.207 4.320 0.001 0.000 0.205 61 K C 1.341 178.043 176.600 0.169 0.000 1.049 61 K CA 1.236 57.641 56.287 0.197 0.000 0.936 61 K CB 0.155 32.790 32.500 0.225 0.000 0.722 61 K HN 0.468 nan 8.250 nan 0.000 0.446 62 E N 0.513 120.775 120.200 0.103 0.000 2.478 62 E HA 0.047 4.398 4.350 0.001 0.000 0.194 62 E C -0.375 176.266 176.600 0.068 0.000 1.045 62 E CA 0.372 56.821 56.400 0.082 0.000 0.868 62 E CB 0.364 30.101 29.700 0.062 0.000 0.885 62 E HN 0.248 nan 8.360 nan 0.000 0.505 63 E N 0.119 120.358 120.200 0.066 0.000 2.207 63 E HA 0.297 4.648 4.350 0.001 0.000 0.270 63 E C -0.679 175.972 176.600 0.086 0.000 0.927 63 E CA -0.587 55.850 56.400 0.060 0.000 0.799 63 E CB 1.634 31.352 29.700 0.030 0.000 1.172 63 E HN -0.109 nan 8.360 nan 0.000 0.404 64 T N 2.952 117.567 114.554 0.101 0.000 2.853 64 T HA 0.089 4.440 4.350 0.001 0.000 0.298 64 T C 1.066 175.870 174.700 0.174 0.000 0.978 64 T CA 0.128 62.298 62.100 0.117 0.000 1.152 64 T CB -0.022 68.900 68.868 0.090 0.000 0.914 64 T HN 0.541 nan 8.240 nan 0.000 0.539 65 L N 1.636 122.959 121.223 0.167 0.000 4.884 65 L HA -0.291 4.049 4.340 0.001 0.000 0.430 65 L C 0.485 177.428 176.870 0.123 0.000 1.087 65 L CA 0.321 55.274 54.840 0.189 0.000 1.033 65 L CB -2.224 39.993 42.059 0.264 0.000 2.030 65 L HN 0.910 nan 8.230 nan 0.000 0.762 66 N N -2.189 116.555 118.700 0.074 0.000 2.705 66 N HA -0.130 4.611 4.740 0.001 0.000 0.255 66 N C -2.108 173.325 175.510 -0.129 0.000 1.008 66 N CA 0.643 53.697 53.050 0.006 0.000 0.742 66 N CB -0.781 37.750 38.487 0.073 0.000 0.906 66 N HN 0.459 nan 8.380 nan 0.000 0.541 67 P HA 0.052 nan 4.420 nan 0.000 0.270 67 P C 0.265 177.362 177.300 -0.339 0.000 1.223 67 P CA 0.065 62.825 63.100 -0.567 0.000 0.785 67 P CB 0.834 31.832 31.700 -1.170 0.000 0.923 68 I N 2.566 122.946 120.570 -0.316 0.000 2.416 68 I HA 0.240 4.411 4.170 0.001 0.000 0.288 68 I C 0.893 176.882 176.117 -0.213 0.000 1.051 68 I CA -0.185 60.992 61.300 -0.205 0.000 1.375 68 I CB -0.046 37.865 38.000 -0.148 0.000 1.407 68 I HN 0.289 nan 8.210 nan 0.000 0.516 69 I N 2.841 123.348 120.570 -0.104 0.000 3.074 69 I HA 0.474 4.644 4.170 0.001 0.000 0.310 69 I C -0.737 175.407 176.117 0.045 0.000 1.153 69 I CA -1.054 60.231 61.300 -0.025 0.000 0.993 69 I CB 1.929 39.899 38.000 -0.050 0.000 1.237 69 I HN 0.497 nan 8.210 nan 0.000 0.443 70 Q N 2.496 122.352 119.800 0.093 0.000 2.296 70 Q HA 0.114 4.454 4.340 0.001 0.000 0.262 70 Q C -0.643 175.336 176.000 -0.036 0.000 0.981 70 Q CA -0.197 55.600 55.803 -0.009 0.000 0.905 70 Q CB 0.808 29.496 28.738 -0.083 0.000 1.186 70 Q HN 0.657 nan 8.270 nan 0.000 0.399 71 D N 1.716 122.085 120.400 -0.050 0.000 2.400 71 D HA 0.097 4.738 4.640 0.001 0.000 0.238 71 D C -0.761 175.512 176.300 -0.045 0.000 1.157 71 D CA 0.472 54.452 54.000 -0.032 0.000 0.889 71 D CB 0.817 41.608 40.800 -0.014 0.000 1.199 71 D HN 0.592 nan 8.370 nan 0.000 0.436 72 T N -0.713 113.830 114.554 -0.019 0.000 2.906 72 T HA 0.610 4.960 4.350 0.001 0.000 0.295 72 T C -0.708 173.992 174.700 -0.001 0.000 1.061 72 T CA -1.138 60.956 62.100 -0.011 0.000 1.000 72 T CB 1.861 70.730 68.868 0.002 0.000 1.103 72 T HN 0.201 nan 8.240 nan 0.000 0.486 73 K N 1.298 121.701 120.400 0.005 0.000 2.559 73 K HA 0.449 4.769 4.320 0.001 0.000 0.249 73 K C -0.435 176.172 176.600 0.012 0.000 0.958 73 K CA -0.543 55.748 56.287 0.006 0.000 0.901 73 K CB 0.292 32.793 32.500 0.002 0.000 1.124 73 K HN 0.735 nan 8.250 nan 0.000 0.437 74 K N 3.392 123.798 120.400 0.011 0.000 3.156 74 K HA -0.265 4.055 4.320 0.001 0.000 0.266 74 K C 0.572 177.183 176.600 0.019 0.000 0.966 74 K CA 0.852 57.147 56.287 0.014 0.000 0.719 74 K CB -1.763 30.744 32.500 0.011 0.000 1.333 74 K HN 1.135 nan 8.250 nan 0.000 0.468 75 G N -0.582 108.230 108.800 0.020 0.000 2.195 75 G HA2 -0.322 3.638 3.960 0.001 0.000 0.246 75 G HA3 -0.322 3.638 3.960 0.001 0.000 0.246 75 G C -0.094 174.824 174.900 0.031 0.000 0.984 75 G CA 0.532 45.646 45.100 0.024 0.000 0.633 75 G HN 0.283 nan 8.290 nan 0.000 0.525 76 K N 0.486 120.905 120.400 0.033 0.000 2.159 76 K HA 0.591 4.912 4.320 0.001 0.000 0.266 76 K C 0.612 177.237 176.600 0.041 0.000 0.975 76 K CA -0.818 55.499 56.287 0.050 0.000 0.865 76 K CB 1.826 34.362 32.500 0.060 0.000 1.087 76 K HN 0.193 nan 8.250 nan 0.000 0.446 77 L N 3.382 124.637 121.223 0.053 0.000 2.525 77 L HA 0.030 4.371 4.340 0.001 0.000 0.278 77 L C 0.726 177.571 176.870 -0.043 0.000 1.218 77 L CA 0.399 55.222 54.840 -0.028 0.000 0.878 77 L CB -0.037 42.010 42.059 -0.019 0.000 1.127 77 L HN 0.341 nan 8.230 nan 0.000 0.492 78 R N 3.323 123.719 120.500 -0.175 0.000 2.312 78 R HA 0.525 4.865 4.340 0.001 0.000 0.311 78 R C -1.244 174.877 176.300 -0.298 0.000 1.004 78 R CA -0.402 55.633 56.100 -0.108 0.000 0.902 78 R CB 0.998 31.263 30.300 -0.059 0.000 1.073 78 R HN 0.294 nan 8.270 nan 0.000 0.457 79 F N 1.028 121.012 119.950 0.056 0.000 2.540 79 F HA 0.261 4.789 4.527 0.001 0.000 0.317 79 F C 0.215 176.067 175.800 0.088 0.000 1.104 79 F CA -1.020 57.032 58.000 0.087 0.000 0.913 79 F CB 1.691 40.737 39.000 0.076 0.000 1.170 79 F HN 0.115 nan 8.300 nan 0.000 0.450 80 V N 5.114 125.222 119.914 0.323 0.000 2.614 80 V HA 0.404 4.524 4.120 0.001 0.000 0.291 80 V C -0.008 176.200 176.094 0.190 0.000 1.049 80 V CA -0.533 61.889 62.300 0.203 0.000 1.038 80 V CB 0.487 32.442 31.823 0.221 0.000 0.980 80 V HN 0.578 nan 8.190 nan 0.000 0.481 81 R N 4.456 124.992 120.500 0.059 0.000 2.560 81 R HA 0.360 4.700 4.340 0.001 0.000 0.270 81 R C -0.238 176.178 176.300 0.193 0.000 1.074 81 R CA -0.611 55.551 56.100 0.104 0.000 1.140 81 R CB 0.063 30.283 30.300 -0.133 0.000 1.073 81 R HN 0.713 nan 8.270 nan 0.000 0.527 82 N N 0.573 119.480 118.700 0.346 0.000 2.442 82 N HA 0.079 4.820 4.740 0.001 0.000 0.265 82 N C -0.672 175.170 175.510 0.552 0.000 1.138 82 N CA 0.103 53.414 53.050 0.435 0.000 0.956 82 N CB 0.653 39.333 38.487 0.322 0.000 1.067 82 N HN 0.352 nan 8.380 nan 0.000 0.474 83 C N 3.715 123.281 119.300 0.443 0.000 2.264 83 C HA 0.273 4.734 4.460 0.001 0.000 0.322 83 C C 0.557 175.657 174.990 0.184 0.000 1.210 83 C CA -1.180 57.996 59.018 0.263 0.000 1.539 83 C CB -1.413 26.379 27.740 0.086 0.000 2.167 83 C HN 0.655 nan 8.230 nan 0.000 0.463 84 F N 7.161 126.852 119.950 -0.431 0.000 2.629 84 F HA 0.197 4.724 4.527 -0.000 0.000 0.377 84 F C -0.986 174.473 175.800 -0.568 0.000 1.101 84 F CA -1.032 56.365 58.000 -1.004 0.000 1.301 84 F CB 0.867 38.697 39.000 -1.950 0.000 1.062 84 F HN 0.472 nan 8.300 nan 0.000 0.583 85 P HA 0.054 nan 4.420 nan 0.000 0.256 85 P C -0.987 176.086 177.300 -0.378 0.000 1.384 85 P CA 0.305 62.483 63.100 -1.537 0.000 0.879 85 P CB -0.283 30.579 31.700 -1.396 0.000 1.403 86 H N -0.489 118.709 119.070 0.213 0.000 2.482 86 H HA 0.329 4.886 4.556 0.001 0.000 0.344 86 H C 0.045 175.686 175.328 0.523 0.000 1.151 86 H CA -0.373 55.893 56.048 0.364 0.000 1.300 86 H CB 0.920 30.918 29.762 0.394 0.000 1.494 86 H HN 0.080 nan 8.280 nan 0.000 0.542 87 H N 1.673 120.980 119.070 0.395 0.000 2.685 87 H HA 0.333 4.889 4.556 0.001 0.000 0.307 87 H C 0.644 176.185 175.328 0.355 0.000 1.017 87 H CA -0.167 56.008 56.048 0.212 0.000 1.237 87 H CB 0.058 29.782 29.762 -0.062 0.000 1.409 87 H HN 1.021 nan 8.280 nan 0.000 0.488 88 G N 3.220 112.228 108.800 0.347 0.000 2.582 88 G HA2 -0.374 3.586 3.960 0.001 0.000 0.288 88 G HA3 -0.374 3.586 3.960 0.001 0.000 0.288 88 G C -0.771 174.308 174.900 0.298 0.000 1.247 88 G CA 0.209 45.480 45.100 0.284 0.000 0.972 88 G HN 0.632 nan 8.290 nan 0.000 0.557 89 Y N 0.876 121.174 120.300 -0.004 0.000 2.425 89 Y HA 0.403 4.953 4.550 0.000 0.000 0.331 89 Y C 1.910 177.456 175.900 -0.591 0.000 1.157 89 Y CA 0.555 58.375 58.100 -0.467 0.000 1.372 89 Y CB 0.758 38.988 38.460 -0.382 0.000 1.253 89 Y HN 0.609 nan 8.280 nan 0.000 0.536 90 I N -0.375 119.625 120.570 -0.950 0.000 3.883 90 I HA 0.237 4.407 4.170 0.001 0.000 0.326 90 I C -0.163 175.360 176.117 -0.989 0.000 1.283 90 I CA 0.139 60.928 61.300 -0.852 0.000 1.161 90 I CB -0.068 37.427 38.000 -0.842 0.000 1.012 90 I HN 0.433 nan 8.210 nan 0.000 0.421 91 H N 0.730 119.558 119.070 -0.404 0.000 2.865 91 H HA 0.428 4.985 4.556 0.001 0.000 0.372 91 H C -0.649 174.540 175.328 -0.231 0.000 1.173 91 H CA -1.023 54.857 56.048 -0.279 0.000 1.147 91 H CB 0.765 30.434 29.762 -0.155 0.000 1.805 91 H HN 0.029 nan 8.280 nan 0.000 0.553 92 N N 1.371 120.012 118.700 -0.099 0.000 2.438 92 N HA -0.011 4.729 4.740 0.001 0.000 0.267 92 N C -0.777 174.700 175.510 -0.056 0.000 1.222 92 N CA 0.400 53.385 53.050 -0.109 0.000 0.930 92 N CB 0.374 38.776 38.487 -0.143 0.000 1.083 92 N HN 0.461 nan 8.380 nan 0.000 0.476 93 Y N 1.227 121.413 120.300 -0.191 0.000 2.377 93 Y HA 0.632 5.182 4.550 0.000 0.000 0.339 93 Y C 0.528 176.295 175.900 -0.221 0.000 1.011 93 Y CA -0.223 57.770 58.100 -0.178 0.000 1.093 93 Y CB 1.151 39.515 38.460 -0.160 0.000 1.201 93 Y HN 0.581 nan 8.280 nan 0.000 0.455 94 G N 2.045 110.403 108.800 -0.737 0.000 2.635 94 G HA2 0.680 4.640 3.960 0.001 0.000 0.194 94 G HA3 0.680 4.640 3.960 0.001 0.000 0.194 94 G C -1.941 172.583 174.900 -0.627 0.000 1.198 94 G CA -0.281 44.505 45.100 -0.524 0.000 0.972 94 G HN 1.052 nan 8.290 nan 0.000 0.520 95 A N -1.150 121.378 122.820 -0.487 0.000 2.606 95 A HA 0.775 5.095 4.320 0.001 0.000 0.293 95 A C -1.753 175.593 177.584 -0.396 0.000 1.082 95 A CA -0.670 51.094 52.037 -0.455 0.000 0.685 95 A CB 0.876 19.683 19.000 -0.322 0.000 1.284 95 A HN 0.716 nan 8.150 nan 0.000 0.408 96 F N 2.208 121.989 119.950 -0.282 0.000 2.411 96 F HA 0.425 4.952 4.527 0.001 0.000 0.350 96 F C -1.656 173.992 175.800 -0.253 0.000 1.114 96 F CA -1.921 55.908 58.000 -0.284 0.000 1.135 96 F CB 1.779 40.571 39.000 -0.347 0.000 1.120 96 F HN 0.353 nan 8.300 nan 0.000 0.495 97 P HA 0.005 nan 4.420 nan 0.000 0.274 97 P C -0.991 176.152 177.300 -0.260 0.000 1.246 97 P CA -0.007 63.021 63.100 -0.121 0.000 0.795 97 P CB 0.759 32.376 31.700 -0.138 0.000 1.006 98 Q N -2.557 116.952 119.800 -0.485 0.000 2.481 98 Q HA -0.155 4.186 4.340 0.001 0.000 0.272 98 Q C -0.066 175.674 176.000 -0.434 0.000 1.157 98 Q CA 1.064 56.045 55.803 -1.370 0.000 0.935 98 Q CB -2.613 25.338 28.738 -1.310 0.000 1.338 98 Q HN 0.796 nan 8.270 nan 0.000 0.494 99 T N -3.363 111.199 114.554 0.014 0.000 2.907 99 T HA 0.719 5.069 4.350 0.001 0.000 0.292 99 T C -1.348 173.715 174.700 0.605 0.000 1.043 99 T CA -0.759 61.529 62.100 0.313 0.000 1.003 99 T CB 2.379 71.344 68.868 0.161 0.000 1.084 99 T HN 0.353 nan 8.240 nan 0.000 0.483 100 W N 1.496 123.013 121.300 0.362 0.000 3.615 100 W HA 0.426 5.086 4.660 0.000 0.000 0.319 100 W C -1.598 175.067 176.519 0.244 0.000 1.172 100 W CA -0.759 56.807 57.345 0.368 0.000 1.240 100 W CB 1.320 31.085 29.460 0.508 0.000 1.313 100 W HN 0.865 nan 8.180 nan 0.000 0.487 101 E N 4.129 124.205 120.200 -0.206 0.000 1.932 101 E HA 0.001 4.352 4.350 0.001 0.000 0.275 101 E C -0.338 175.762 176.600 -0.832 0.000 1.159 101 E CA -0.214 55.994 56.400 -0.320 0.000 0.905 101 E CB 0.661 30.312 29.700 -0.081 0.000 1.059 101 E HN 0.200 nan 8.360 nan 0.000 0.400 102 D N 4.811 124.633 120.400 -0.963 0.000 2.412 102 D HA -0.020 4.620 4.640 0.001 0.000 0.257 102 D C -1.432 174.565 176.300 -0.504 0.000 1.217 102 D CA -1.807 51.489 54.000 -1.173 0.000 0.897 102 D CB 1.063 41.458 40.800 -0.675 0.000 1.132 102 D HN 0.198 nan 8.370 nan 0.000 0.493 103 P HA -0.020 nan 4.420 nan 0.000 0.237 103 P C -0.156 177.105 177.300 -0.065 0.000 1.178 103 P CA 0.305 63.329 63.100 -0.126 0.000 0.766 103 P CB 0.441 32.128 31.700 -0.022 0.000 0.876 110 T N -0.659 113.884 114.554 -0.018 0.000 3.051 110 T HA 0.140 4.490 4.350 0.001 0.000 0.255 110 T C 0.873 175.490 174.700 -0.139 0.000 1.085 110 T CA 0.452 62.429 62.100 -0.204 0.000 1.109 110 T CB 0.023 68.705 68.868 -0.310 0.000 0.921 110 T HN 0.038 nan 8.240 nan 0.000 0.488 111 K N 1.071 121.436 120.400 -0.057 0.000 3.016 111 K HA -0.144 4.176 4.320 0.001 0.000 0.262 111 K C -0.025 176.535 176.600 -0.066 0.000 1.043 111 K CA 0.534 56.795 56.287 -0.044 0.000 0.761 111 K CB -2.093 30.383 32.500 -0.039 0.000 1.230 111 K HN 0.750 nan 8.250 nan 0.000 0.485 112 A N 0.179 122.948 122.820 -0.086 0.000 2.449 112 A HA 0.625 4.945 4.320 0.001 0.000 0.302 112 A C 0.251 177.788 177.584 -0.078 0.000 1.048 112 A CA -0.448 51.532 52.037 -0.095 0.000 0.708 112 A CB 1.454 20.368 19.000 -0.143 0.000 1.274 112 A HN 0.268 nan 8.150 nan 0.000 0.410 113 V N 0.477 120.352 119.914 -0.064 0.000 3.185 113 V HA 0.675 4.795 4.120 0.001 0.000 0.305 113 V C 0.956 177.011 176.094 -0.065 0.000 1.090 113 V CA -0.045 62.224 62.300 -0.052 0.000 1.107 113 V CB 0.154 31.951 31.823 -0.044 0.000 1.061 113 V HN 1.523 nan 8.190 nan 0.000 0.480 114 G N 1.403 110.163 108.800 -0.068 0.000 2.559 114 G HA2 0.213 4.174 3.960 0.001 0.000 0.235 114 G HA3 0.213 4.174 3.960 0.001 0.000 0.235 114 G C 0.328 175.175 174.900 -0.087 0.000 1.266 114 G CA 0.389 45.435 45.100 -0.089 0.000 0.847 114 G HN 1.176 nan 8.290 nan 0.000 0.583 115 D N -0.763 119.598 120.400 -0.065 0.000 2.328 115 D HA -0.019 4.621 4.640 0.001 0.000 0.221 115 D C 1.046 177.358 176.300 0.020 0.000 1.072 115 D CA -0.364 53.621 54.000 -0.024 0.000 0.850 115 D CB -0.120 40.672 40.800 -0.013 0.000 0.922 115 D HN 0.408 nan 8.370 nan 0.000 0.516 116 N N -0.414 118.274 118.700 -0.020 0.000 2.878 116 N HA -0.161 4.579 4.740 0.001 0.000 0.247 116 N C -1.356 174.383 175.510 0.383 0.000 1.021 116 N CA 1.055 54.209 53.050 0.175 0.000 0.873 116 N CB -0.895 37.747 38.487 0.257 0.000 1.128 116 N HN 0.318 nan 8.380 nan 0.000 0.571 117 D N -1.149 119.377 120.400 0.210 0.000 2.423 117 D HA 0.502 5.143 4.640 0.001 0.000 0.235 117 D C -2.450 173.953 176.300 0.171 0.000 1.011 117 D CA -1.485 52.624 54.000 0.181 0.000 0.963 117 D CB 1.411 42.244 40.800 0.054 0.000 1.349 117 D HN -0.091 nan 8.370 nan 0.000 0.508 118 P HA 0.093 nan 4.420 nan 0.000 0.268 118 P C 0.030 177.317 177.300 -0.022 0.000 1.208 118 P CA -0.282 62.804 63.100 -0.024 0.000 0.777 118 P CB 0.575 32.110 31.700 -0.275 0.000 0.875 119 I N 2.349 122.923 120.570 0.006 0.000 2.692 119 I HA -0.012 4.158 4.170 0.001 0.000 0.284 119 I C 0.400 176.399 176.117 -0.197 0.000 1.159 119 I CA 0.599 61.883 61.300 -0.027 0.000 1.423 119 I CB 0.109 38.118 38.000 0.016 0.000 1.380 119 I HN 0.248 nan 8.210 nan 0.000 0.580 120 D N 6.214 126.487 120.400 -0.211 0.000 2.264 120 D HA 0.353 4.993 4.640 0.001 0.000 0.249 120 D C -0.759 175.206 176.300 -0.559 0.000 1.070 120 D CA -0.040 53.721 54.000 -0.399 0.000 0.912 120 D CB 1.653 42.294 40.800 -0.266 0.000 1.193 120 D HN 0.129 nan 8.370 nan 0.000 0.427 121 V N 2.266 121.716 119.914 -0.774 0.000 2.577 121 V HA 0.307 4.427 4.120 0.001 0.000 0.303 121 V C -0.135 175.571 176.094 -0.647 0.000 1.042 121 V CA -0.811 61.030 62.300 -0.766 0.000 0.872 121 V CB 1.810 33.027 31.823 -1.011 0.000 0.998 121 V HN 0.309 nan 8.190 nan 0.000 0.423 122 L N 4.081 125.017 121.223 -0.479 0.000 2.277 122 L HA 0.590 4.931 4.340 0.001 0.000 0.284 122 L C 0.067 176.757 176.870 -0.300 0.000 1.028 122 L CA -0.235 54.364 54.840 -0.401 0.000 0.835 122 L CB 1.286 42.977 42.059 -0.614 0.000 1.215 122 L HN 0.574 nan 8.230 nan 0.000 0.425 123 E N 4.642 124.713 120.200 -0.214 0.000 2.134 123 E HA 0.207 4.557 4.350 0.001 0.000 0.278 123 E C 0.332 176.853 176.600 -0.132 0.000 0.959 123 E CA -0.390 55.906 56.400 -0.173 0.000 0.783 123 E CB 1.926 31.526 29.700 -0.166 0.000 1.095 123 E HN 0.725 nan 8.360 nan 0.000 0.399 124 I N 1.475 121.945 120.570 -0.168 0.000 3.956 124 I HA 0.400 4.571 4.170 0.001 0.000 0.333 124 I C 0.864 176.905 176.117 -0.128 0.000 1.302 124 I CA -0.561 60.609 61.300 -0.216 0.000 1.122 124 I CB 0.450 38.159 38.000 -0.484 0.000 1.013 124 I HN 0.295 nan 8.210 nan 0.000 0.405 125 G N 1.998 110.767 108.800 -0.051 0.000 2.684 125 G HA2 0.100 4.060 3.960 0.001 0.000 0.255 125 G HA3 0.100 4.060 3.960 0.001 0.000 0.255 125 G C 0.764 175.701 174.900 0.061 0.000 1.219 125 G CA 0.269 45.406 45.100 0.060 0.000 0.901 125 G HN 0.611 nan 8.290 nan 0.000 0.548 126 E N -1.152 119.101 120.200 0.089 0.000 2.107 126 E HA -0.053 4.297 4.350 0.001 0.000 0.191 126 E C 0.654 177.269 176.600 0.024 0.000 0.982 126 E CA 0.948 57.389 56.400 0.069 0.000 0.809 126 E CB -0.297 29.450 29.700 0.078 0.000 0.756 126 E HN 0.254 nan 8.360 nan 0.000 0.459 127 T N 1.933 116.498 114.554 0.019 0.000 2.884 127 T HA 0.304 4.654 4.350 0.001 0.000 0.298 127 T C 0.285 174.974 174.700 -0.018 0.000 0.998 127 T CA -0.440 61.672 62.100 0.020 0.000 1.124 127 T CB 0.873 69.763 68.868 0.036 0.000 0.931 127 T HN 0.086 nan 8.240 nan 0.000 0.531 128 I N 2.964 123.530 120.570 -0.006 0.000 2.471 128 I HA 0.316 4.486 4.170 0.001 0.000 0.286 128 I C 1.022 177.147 176.117 0.013 0.000 1.079 128 I CA -0.408 60.871 61.300 -0.035 0.000 1.398 128 I CB 0.549 38.556 38.000 0.013 0.000 1.403 128 I HN 0.686 nan 8.210 nan 0.000 0.530 129 A N 6.961 129.764 122.820 -0.029 0.000 2.249 129 A HA 0.575 4.895 4.320 0.001 0.000 0.281 129 A C -0.773 176.845 177.584 0.057 0.000 1.127 129 A CA -0.146 51.874 52.037 -0.029 0.000 0.833 129 A CB 0.452 19.369 19.000 -0.139 0.000 1.140 129 A HN 0.692 nan 8.150 nan 0.000 0.502 130 Y N -2.615 117.674 120.300 -0.017 0.000 2.524 130 Y HA 0.650 5.200 4.550 0.000 0.000 0.344 130 Y C 0.054 175.949 175.900 -0.007 0.000 1.012 130 Y CA -0.990 57.109 58.100 -0.001 0.000 1.068 130 Y CB 0.436 38.907 38.460 0.018 0.000 1.249 130 Y HN 0.445 nan 8.280 nan 0.000 0.468 131 T N 2.774 117.415 114.554 0.145 0.000 2.867 131 T HA 0.366 4.716 4.350 0.001 0.000 0.297 131 T C 1.137 175.882 174.700 0.074 0.000 0.989 131 T CA 1.547 63.687 62.100 0.067 0.000 1.159 131 T CB 0.033 68.988 68.868 0.145 0.000 0.928 131 T HN 1.457 nan 8.240 nan 0.000 0.538 132 G N 2.823 111.586 108.800 -0.063 0.000 2.176 132 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 132 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 132 G C 0.142 174.956 174.900 -0.143 0.000 0.979 132 G CA 0.218 45.282 45.100 -0.059 0.000 0.641 132 G HN 0.823 nan 8.290 nan 0.000 0.530 133 Q N 0.417 119.937 119.800 -0.468 0.000 2.330 133 Q HA 0.408 4.748 4.340 0.001 0.000 0.279 133 Q C -0.028 175.764 176.000 -0.347 0.000 1.024 133 Q CA 0.045 55.420 55.803 -0.713 0.000 0.900 133 Q CB 0.694 28.635 28.738 -1.328 0.000 1.221 133 Q HN 0.285 nan 8.270 nan 0.000 0.396 134 V N 5.847 125.632 119.914 -0.215 0.000 2.328 134 V HA 0.288 4.408 4.120 0.001 0.000 0.278 134 V C -0.323 175.715 176.094 -0.092 0.000 1.021 134 V CA -0.399 61.788 62.300 -0.189 0.000 0.838 134 V CB 0.819 32.459 31.823 -0.305 0.000 0.999 134 V HN 0.773 nan 8.190 nan 0.000 0.447 135 K N 3.710 124.053 120.400 -0.095 0.000 2.295 135 K HA 0.849 5.170 4.320 0.001 0.000 0.239 135 K C -1.092 175.510 176.600 0.004 0.000 0.991 135 K CA -1.158 55.106 56.287 -0.039 0.000 0.845 135 K CB 1.844 34.306 32.500 -0.064 0.000 1.197 135 K HN 0.287 nan 8.250 nan 0.000 0.441 136 Q N 0.984 120.799 119.800 0.026 0.000 2.290 136 Q HA 0.417 4.758 4.340 0.001 0.000 0.259 136 Q C -0.805 175.228 176.000 0.055 0.000 0.941 136 Q CA -0.736 55.094 55.803 0.045 0.000 0.912 136 Q CB 1.952 30.710 28.738 0.034 0.000 1.244 136 Q HN 0.569 nan 8.270 nan 0.000 0.441 137 V N -0.899 119.080 119.914 0.108 0.000 3.040 137 V HA 0.769 4.890 4.120 0.001 0.000 0.312 137 V C -1.082 175.122 176.094 0.183 0.000 1.115 137 V CA -1.230 61.147 62.300 0.128 0.000 0.998 137 V CB 2.153 34.062 31.823 0.142 0.000 1.042 137 V HN 0.750 nan 8.190 nan 0.000 0.433 138 K N 2.707 123.191 120.400 0.141 0.000 2.164 138 K HA 0.879 5.200 4.320 0.001 0.000 0.258 138 K C -0.264 176.448 176.600 0.187 0.000 0.951 138 K CA -0.245 56.141 56.287 0.164 0.000 0.844 138 K CB 2.151 34.697 32.500 0.077 0.000 1.099 138 K HN 1.240 nan 8.250 nan 0.000 0.435 139 A N 3.865 126.841 122.820 0.259 0.000 2.363 139 A HA 0.337 4.657 4.320 0.001 0.000 0.270 139 A C 0.544 178.185 177.584 0.095 0.000 1.121 139 A CA -0.764 51.373 52.037 0.168 0.000 0.800 139 A CB 0.050 19.158 19.000 0.181 0.000 1.052 139 A HN 0.892 nan 8.150 nan 0.000 0.493 140 L N 1.933 123.181 121.223 0.041 0.000 2.609 140 L HA 0.433 4.773 4.340 0.001 0.000 0.230 140 L C 1.181 178.062 176.870 0.019 0.000 1.064 140 L CA 0.700 55.555 54.840 0.025 0.000 0.873 140 L CB 0.210 42.267 42.059 -0.004 0.000 1.139 140 L HN 0.882 nan 8.230 nan 0.000 0.490 141 G N -0.263 108.541 108.800 0.007 0.000 2.341 141 G HA2 0.465 4.425 3.960 0.001 0.000 0.299 141 G HA3 0.465 4.425 3.960 0.001 0.000 0.299 141 G C -2.171 172.736 174.900 0.011 0.000 1.274 141 G CA -0.336 44.770 45.100 0.010 0.000 0.853 141 G HN -0.131 nan 8.290 nan 0.000 0.493 142 I N -0.538 120.052 120.570 0.032 0.000 2.787 142 I HA 0.638 4.808 4.170 0.001 0.000 0.294 142 I C -1.165 175.048 176.117 0.161 0.000 1.365 142 I CA -1.018 60.343 61.300 0.103 0.000 1.029 142 I CB 2.053 40.149 38.000 0.159 0.000 1.313 142 I HN 0.629 nan 8.210 nan 0.000 0.431 143 M N 5.734 125.461 119.600 0.212 0.000 2.598 143 M HA 0.685 5.166 4.480 0.001 0.000 0.317 143 M C -0.636 175.857 176.300 0.321 0.000 1.179 143 M CA -0.716 54.740 55.300 0.261 0.000 0.936 143 M CB 2.166 34.866 32.600 0.167 0.000 1.713 143 M HN 0.607 nan 8.290 nan 0.000 0.460 144 A N 2.721 125.667 122.820 0.209 0.000 2.277 144 A HA 0.662 4.982 4.320 0.001 0.000 0.318 144 A C -1.259 176.161 177.584 -0.274 0.000 1.339 144 A CA -0.552 51.287 52.037 -0.330 0.000 0.875 144 A CB 0.361 18.900 19.000 -0.768 0.000 1.158 144 A HN 0.735 nan 8.150 nan 0.000 0.514 145 L N 3.233 124.194 121.223 -0.437 0.000 2.312 145 L HA 0.612 4.952 4.340 0.001 0.000 0.281 145 L C -0.747 175.827 176.870 -0.493 0.000 1.070 145 L CA -0.158 54.264 54.840 -0.695 0.000 0.805 145 L CB 1.002 42.630 42.059 -0.718 0.000 1.174 145 L HN 0.589 nan 8.230 nan 0.000 0.434 146 L N 4.873 125.831 121.223 -0.441 0.000 2.294 146 L HA 0.494 4.834 4.340 0.001 0.000 0.283 146 L C -0.926 175.805 176.870 -0.231 0.000 1.015 146 L CA -0.441 54.219 54.840 -0.300 0.000 0.831 146 L CB 1.320 43.226 42.059 -0.255 0.000 1.217 146 L HN 0.548 nan 8.230 nan 0.000 0.420 147 D N 4.632 124.926 120.400 -0.176 0.000 2.620 147 D HA 0.120 4.760 4.640 0.001 0.000 0.252 147 D C -0.069 176.172 176.300 -0.099 0.000 1.207 147 D CA -0.221 53.706 54.000 -0.122 0.000 0.884 147 D CB 1.330 42.082 40.800 -0.079 0.000 1.262 147 D HN 0.409 nan 8.370 nan 0.000 0.552 148 E N 2.538 122.684 120.200 -0.091 0.000 2.297 148 E HA -0.201 4.149 4.350 0.001 0.000 0.228 148 E C 0.831 177.390 176.600 -0.069 0.000 1.213 148 E CA 1.171 57.527 56.400 -0.073 0.000 0.712 148 E CB -1.548 28.115 29.700 -0.063 0.000 1.202 148 E HN 1.017 nan 8.360 nan 0.000 0.376 149 G N -0.063 108.689 108.800 -0.081 0.000 2.155 149 G HA2 -0.339 3.622 3.960 0.001 0.000 0.257 149 G HA3 -0.339 3.622 3.960 0.001 0.000 0.257 149 G C 0.039 174.889 174.900 -0.084 0.000 0.983 149 G CA 0.838 45.892 45.100 -0.077 0.000 0.676 149 G HN 0.389 nan 8.290 nan 0.000 0.528 150 E N -0.235 119.905 120.200 -0.101 0.000 2.288 150 E HA 0.533 4.884 4.350 0.001 0.000 0.268 150 E C -0.588 175.911 176.600 -0.168 0.000 0.885 150 E CA -0.699 55.635 56.400 -0.109 0.000 0.767 150 E CB 1.531 31.184 29.700 -0.078 0.000 1.220 150 E HN 0.068 nan 8.360 nan 0.000 0.427 151 T N 2.305 116.738 114.554 -0.202 0.000 2.780 151 T HA 0.172 4.522 4.350 0.001 0.000 0.294 151 T C -0.462 174.058 174.700 -0.301 0.000 0.949 151 T CA -0.298 61.597 62.100 -0.342 0.000 1.074 151 T CB 0.345 68.947 68.868 -0.444 0.000 0.910 151 T HN 0.317 nan 8.240 nan 0.000 0.501 152 E N 2.761 122.765 120.200 -0.328 0.000 2.149 152 E HA 0.174 4.525 4.350 0.001 0.000 0.255 152 E C -0.899 175.568 176.600 -0.222 0.000 0.888 152 E CA -0.509 55.773 56.400 -0.197 0.000 0.742 152 E CB 1.007 30.627 29.700 -0.132 0.000 1.164 152 E HN 0.595 nan 8.360 nan 0.000 0.422 153 W N 3.367 124.622 121.300 -0.076 0.000 2.266 153 W HA 0.146 4.806 4.660 0.000 0.000 0.317 153 W C 0.434 176.873 176.519 -0.133 0.000 1.310 153 W CA -0.512 56.797 57.345 -0.060 0.000 1.207 153 W CB 0.736 30.185 29.460 -0.019 0.000 1.199 153 W HN 0.007 nan 8.180 nan 0.000 0.544 154 K N 4.009 124.472 120.400 0.106 0.000 2.449 154 K HA 0.338 4.659 4.320 0.001 0.000 0.257 154 K C -0.856 175.704 176.600 -0.067 0.000 0.989 154 K CA -0.853 55.375 56.287 -0.099 0.000 0.916 154 K CB 1.045 33.392 32.500 -0.255 0.000 1.136 154 K HN 0.197 nan 8.250 nan 0.000 0.439 155 V N 4.686 124.506 119.914 -0.157 0.000 2.530 155 V HA 0.266 4.386 4.120 0.001 0.000 0.282 155 V C 0.713 176.678 176.094 -0.214 0.000 1.048 155 V CA -0.560 61.647 62.300 -0.156 0.000 0.997 155 V CB 0.612 32.313 31.823 -0.203 0.000 0.987 155 V HN 0.528 nan 8.190 nan 0.000 0.477 156 I N 4.670 125.154 120.570 -0.143 0.000 2.325 156 I HA 0.660 4.830 4.170 0.001 0.000 0.291 156 I C 0.408 176.450 176.117 -0.126 0.000 1.019 156 I CA 0.294 61.496 61.300 -0.164 0.000 1.302 156 I CB 1.170 39.094 38.000 -0.128 0.000 1.401 156 I HN 0.754 nan 8.210 nan 0.000 0.485 157 A N 7.143 129.871 122.820 -0.152 0.000 2.566 157 A HA 0.886 5.206 4.320 0.001 0.000 0.292 157 A C -1.342 176.182 177.584 -0.099 0.000 1.112 157 A CA -0.560 51.427 52.037 -0.083 0.000 0.707 157 A CB 1.846 20.808 19.000 -0.063 0.000 1.302 157 A HN 0.667 nan 8.150 nan 0.000 0.409 158 I N 0.381 120.926 120.570 -0.042 0.000 2.619 158 I HA 0.300 4.470 4.170 0.001 0.000 0.292 158 I C -1.070 175.045 176.117 -0.003 0.000 1.100 158 I CA -0.582 60.692 61.300 -0.043 0.000 1.043 158 I CB 1.825 39.803 38.000 -0.037 0.000 1.239 158 I HN 0.761 nan 8.210 nan 0.000 0.420 159 D N 6.630 127.024 120.400 -0.010 0.000 2.487 159 D HA -0.003 4.637 4.640 0.001 0.000 0.243 159 D C 1.404 177.712 176.300 0.014 0.000 1.154 159 D CA 0.296 54.298 54.000 0.003 0.000 0.876 159 D CB 0.873 41.670 40.800 -0.005 0.000 1.161 159 D HN 0.537 nan 8.370 nan 0.000 0.478 160 I N 1.193 121.774 120.570 0.019 0.000 2.756 160 I HA -0.171 4.000 4.170 0.001 0.000 0.262 160 I C 0.939 177.063 176.117 0.012 0.000 1.225 160 I CA 0.842 62.150 61.300 0.014 0.000 1.472 160 I CB -0.309 37.697 38.000 0.012 0.000 1.094 160 I HN 0.184 nan 8.210 nan 0.000 0.454 161 N N 0.977 119.686 118.700 0.015 0.000 2.412 161 N HA -0.026 4.714 4.740 0.001 0.000 0.184 161 N C 0.450 175.970 175.510 0.018 0.000 1.101 161 N CA -0.073 52.987 53.050 0.017 0.000 0.881 161 N CB 0.031 38.531 38.487 0.023 0.000 0.969 161 N HN 0.440 nan 8.380 nan 0.000 0.459 162 D N 1.192 121.603 120.400 0.019 0.000 2.455 162 D HA -0.011 4.629 4.640 0.001 0.000 0.241 162 D C -1.536 174.772 176.300 0.014 0.000 1.138 162 D CA -1.559 52.456 54.000 0.026 0.000 0.877 162 D CB 1.306 42.133 40.800 0.044 0.000 1.187 162 D HN -0.000 nan 8.370 nan 0.000 0.451 163 P HA -0.121 nan 4.420 nan 0.000 0.217 163 P C 1.287 178.569 177.300 -0.030 0.000 1.148 163 P CA 0.955 64.052 63.100 -0.005 0.000 0.834 163 P CB 0.208 31.907 31.700 -0.002 0.000 0.783 164 L N -2.170 119.031 121.223 -0.037 0.000 2.558 164 L HA 0.121 4.462 4.340 0.001 0.000 0.225 164 L C 2.233 179.049 176.870 -0.090 0.000 1.128 164 L CA 0.254 55.031 54.840 -0.106 0.000 0.868 164 L CB -0.640 41.341 42.059 -0.129 0.000 1.006 164 L HN -0.061 nan 8.230 nan 0.000 0.454 165 A N 1.370 124.172 122.820 -0.030 0.000 1.917 165 A HA -0.151 4.169 4.320 0.001 0.000 0.219 165 A C -0.179 177.384 177.584 -0.034 0.000 1.182 165 A CA 1.638 53.665 52.037 -0.017 0.000 0.633 165 A CB -1.659 17.341 19.000 -0.000 0.000 0.819 165 A HN 0.267 nan 8.150 nan 0.000 0.448 166 P HA -0.132 nan 4.420 nan 0.000 0.219 166 P C 0.911 178.182 177.300 -0.049 0.000 1.146 166 P CA 1.343 64.422 63.100 -0.036 0.000 0.808 166 P CB -0.026 31.656 31.700 -0.030 0.000 0.779 167 K N -1.386 118.946 120.400 -0.112 0.000 2.393 167 K HA 0.139 4.459 4.320 0.001 0.000 0.193 167 K C 0.244 176.777 176.600 -0.112 0.000 1.026 167 K CA 0.152 56.347 56.287 -0.153 0.000 1.064 167 K CB 0.078 32.344 32.500 -0.390 0.000 0.833 167 K HN 0.191 nan 8.250 nan 0.000 0.521 168 L N 1.096 122.279 121.223 -0.067 0.000 2.294 168 L HA 0.218 4.558 4.340 0.001 0.000 0.283 168 L C 0.492 177.383 176.870 0.033 0.000 1.015 168 L CA -0.377 54.474 54.840 0.018 0.000 0.831 168 L CB 1.303 43.385 42.059 0.038 0.000 1.217 168 L HN -0.041 nan 8.230 nan 0.000 0.420 169 N N 0.376 119.108 118.700 0.054 0.000 2.360 169 N HA 0.091 4.831 4.740 0.001 0.000 0.211 169 N C -0.399 175.140 175.510 0.050 0.000 1.147 169 N CA 0.245 53.322 53.050 0.045 0.000 0.866 169 N CB 0.848 39.359 38.487 0.040 0.000 1.206 169 N HN 0.551 nan 8.380 nan 0.000 0.478 170 D N -1.289 119.147 120.400 0.059 0.000 2.626 170 D HA 0.155 4.795 4.640 0.001 0.000 0.278 170 D C 0.464 176.797 176.300 0.055 0.000 1.211 170 D CA -0.613 53.418 54.000 0.051 0.000 0.903 170 D CB 1.303 42.131 40.800 0.045 0.000 1.408 170 D HN -0.075 nan 8.370 nan 0.000 0.454 171 I N 1.429 122.021 120.570 0.038 0.000 2.361 171 I HA -0.158 4.012 4.170 0.001 0.000 0.251 171 I C 1.527 177.672 176.117 0.046 0.000 1.133 171 I CA 1.740 63.057 61.300 0.028 0.000 1.413 171 I CB -0.153 37.850 38.000 0.004 0.000 1.073 171 I HN 0.356 nan 8.210 nan 0.000 0.424 172 E N 0.497 120.727 120.200 0.050 0.000 2.204 172 E HA -0.199 4.151 4.350 0.001 0.000 0.195 172 E C 1.769 178.427 176.600 0.097 0.000 0.990 172 E CA 1.318 57.752 56.400 0.057 0.000 0.821 172 E CB -0.351 29.375 29.700 0.044 0.000 0.750 172 E HN 0.513 nan 8.360 nan 0.000 0.477 173 D N -0.205 120.280 120.400 0.141 0.000 2.219 173 D HA -0.089 4.551 4.640 0.001 0.000 0.205 173 D C 1.845 178.355 176.300 0.350 0.000 0.970 173 D CA 0.606 54.764 54.000 0.262 0.000 0.851 173 D CB -0.002 40.959 40.800 0.268 0.000 0.943 173 D HN 0.080 nan 8.370 nan 0.000 0.488 174 V N 1.349 121.405 119.914 0.236 0.000 2.358 174 V HA -0.215 3.905 4.120 0.001 0.000 0.246 174 V C 2.261 178.517 176.094 0.269 0.000 1.047 174 V CA 1.536 63.992 62.300 0.260 0.000 1.035 174 V CB -0.471 31.385 31.823 0.055 0.000 0.658 174 V HN 0.178 nan 8.190 nan 0.000 0.452 175 E N -0.035 120.255 120.200 0.151 0.000 2.153 175 E HA -0.262 4.088 4.350 0.001 0.000 0.194 175 E C 2.238 178.880 176.600 0.070 0.000 0.988 175 E CA 1.293 57.754 56.400 0.101 0.000 0.811 175 E CB -0.105 29.627 29.700 0.053 0.000 0.746 175 E HN 0.547 nan 8.360 nan 0.000 0.466 176 K N 0.018 120.444 120.400 0.043 0.000 2.031 176 K HA -0.113 4.207 4.320 0.001 0.000 0.205 176 K C 1.416 177.862 176.600 -0.257 0.000 1.049 176 K CA 1.170 57.365 56.287 -0.154 0.000 0.939 176 K CB 0.067 32.398 32.500 -0.281 0.000 0.717 176 K HN 0.116 nan 8.250 nan 0.000 0.438 177 Y N -1.527 118.815 120.300 0.070 0.000 2.497 177 Y HA 0.146 4.696 4.550 0.000 0.000 0.265 177 Y C 0.135 175.846 175.900 -0.316 0.000 1.111 177 Y CA -0.057 57.977 58.100 -0.110 0.000 1.288 177 Y CB 0.688 39.066 38.460 -0.136 0.000 1.082 177 Y HN -0.078 nan 8.280 nan 0.000 0.536 178 F N 1.214 121.251 119.950 0.146 0.000 2.679 178 F HA 0.357 4.885 4.527 0.001 0.000 0.354 178 F C -2.554 173.285 175.800 0.066 0.000 1.423 178 F CA -3.060 55.001 58.000 0.100 0.000 1.141 178 F CB 0.179 39.237 39.000 0.096 0.000 1.168 178 F HN -0.202 nan 8.300 nan 0.000 0.530 179 P HA 0.164 nan 4.420 nan 0.000 0.264 179 P C 0.982 178.347 177.300 0.109 0.000 1.193 179 P CA 1.145 64.306 63.100 0.103 0.000 0.763 179 P CB 1.315 33.041 31.700 0.044 0.000 0.810 180 G N 2.429 111.289 108.800 0.098 0.000 2.241 180 G HA2 -0.326 3.634 3.960 0.001 0.000 0.244 180 G HA3 -0.326 3.634 3.960 0.001 0.000 0.244 180 G C 0.630 175.597 174.900 0.113 0.000 0.998 180 G CA 0.261 45.417 45.100 0.095 0.000 0.621 180 G HN 0.541 nan 8.290 nan 0.000 0.519 181 L N 0.968 122.275 121.223 0.140 0.000 2.093 181 L HA 0.303 4.643 4.340 0.001 0.000 0.208 181 L C 2.704 179.633 176.870 0.099 0.000 1.085 181 L CA 2.391 57.308 54.840 0.129 0.000 0.755 181 L CB -0.430 41.723 42.059 0.157 0.000 0.904 181 L HN 0.424 nan 8.230 nan 0.000 0.435 182 L N -1.024 120.244 121.223 0.075 0.000 2.056 182 L HA -0.180 4.160 4.340 0.001 0.000 0.207 182 L C 2.734 179.621 176.870 0.028 0.000 1.078 182 L CA 1.128 55.989 54.840 0.036 0.000 0.749 182 L CB -0.540 41.523 42.059 0.007 0.000 0.901 182 L HN 0.252 nan 8.230 nan 0.000 0.433 183 R N 0.868 121.396 120.500 0.045 0.000 2.073 183 R HA -0.140 4.201 4.340 0.001 0.000 0.234 183 R C 2.233 178.587 176.300 0.090 0.000 1.134 183 R CA 1.803 57.934 56.100 0.052 0.000 0.952 183 R CB -0.711 29.626 30.300 0.061 0.000 0.850 183 R HN 0.307 nan 8.270 nan 0.000 0.433 184 A N -0.884 122.004 122.820 0.113 0.000 1.933 184 A HA -0.142 4.178 4.320 0.001 0.000 0.218 184 A C 2.208 179.836 177.584 0.072 0.000 1.175 184 A CA 2.092 54.207 52.037 0.130 0.000 0.628 184 A CB -1.030 18.053 19.000 0.139 0.000 0.814 184 A HN 0.486 nan 8.150 nan 0.000 0.444 185 T N 0.042 114.672 114.554 0.126 0.000 2.708 185 T HA -0.173 4.177 4.350 0.001 0.000 0.266 185 T C 1.910 176.824 174.700 0.357 0.000 1.037 185 T CA 1.674 63.944 62.100 0.284 0.000 1.146 185 T CB -0.483 68.557 68.868 0.287 0.000 0.865 185 T HN 0.732 nan 8.240 nan 0.000 0.435 186 N N 0.924 119.699 118.700 0.125 0.000 2.043 186 N HA -0.175 4.565 4.740 0.001 0.000 0.193 186 N C 1.900 177.599 175.510 0.314 0.000 1.037 186 N CA 1.884 54.961 53.050 0.046 0.000 0.851 186 N CB -0.124 38.285 38.487 -0.129 0.000 1.027 186 N HN 0.540 nan 8.380 nan 0.000 0.422 187 E N -1.105 119.225 120.200 0.216 0.000 2.051 187 E HA -0.234 4.116 4.350 0.001 0.000 0.192 187 E C 1.807 178.526 176.600 0.198 0.000 0.991 187 E CA 1.196 57.722 56.400 0.210 0.000 0.799 187 E CB -0.377 29.450 29.700 0.212 0.000 0.748 187 E HN 0.591 nan 8.360 nan 0.000 0.449 188 W N 0.123 121.370 121.300 -0.088 0.000 2.333 188 W HA -0.192 4.468 4.660 0.000 0.000 0.316 188 W C 1.826 178.193 176.519 -0.252 0.000 1.215 188 W CA 1.878 59.036 57.345 -0.312 0.000 1.278 188 W CB -0.460 28.608 29.460 -0.653 0.000 1.154 188 W HN 0.094 nan 8.180 nan 0.000 0.486 189 F N 0.042 120.187 119.950 0.325 0.000 2.407 189 F HA -0.052 4.476 4.527 0.001 0.000 0.299 189 F C 2.393 178.292 175.800 0.165 0.000 1.097 189 F CA 1.373 59.483 58.000 0.183 0.000 1.422 189 F CB -0.529 38.626 39.000 0.257 0.000 1.067 189 F HN -0.242 nan 8.300 nan 0.000 0.539 190 R N 0.458 121.151 120.500 0.323 0.000 2.075 190 R HA -0.073 4.267 4.340 0.001 0.000 0.232 190 R C 2.048 178.383 176.300 0.059 0.000 1.126 190 R CA 1.756 57.960 56.100 0.172 0.000 0.963 190 R CB -0.349 30.073 30.300 0.202 0.000 0.858 190 R HN 0.429 nan 8.270 nan 0.000 0.435 191 I N -1.972 118.599 120.570 0.001 0.000 4.057 191 I HA 0.081 4.252 4.170 0.001 0.000 0.334 191 I C 1.479 177.461 176.117 -0.224 0.000 1.308 191 I CA -0.139 61.106 61.300 -0.091 0.000 1.125 191 I CB 0.012 37.979 38.000 -0.054 0.000 1.034 191 I HN 0.032 nan 8.210 nan 0.000 0.401 192 Y N 2.054 121.998 120.300 -0.593 0.000 2.497 192 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 192 Y C 1.670 177.247 175.900 -0.538 0.000 1.137 192 Y CA 0.606 58.197 58.100 -0.848 0.000 1.285 192 Y CB -0.845 36.591 38.460 -1.705 0.000 0.991 192 Y HN 0.085 nan 8.280 nan 0.000 0.556 193 K N 0.318 120.260 120.400 -0.763 0.000 2.374 193 K HA 0.249 4.569 4.320 0.001 0.000 0.196 193 K C 1.594 177.969 176.600 -0.374 0.000 1.023 193 K CA 0.248 56.161 56.287 -0.624 0.000 1.103 193 K CB 0.140 32.249 32.500 -0.651 0.000 0.848 193 K HN 0.364 nan 8.250 nan 0.000 0.528 194 I N 1.837 122.224 120.570 -0.306 0.000 2.226 194 I HA -0.190 3.980 4.170 0.001 0.000 0.245 194 I C -0.935 175.036 176.117 -0.244 0.000 1.100 194 I CA 1.202 62.373 61.300 -0.215 0.000 1.374 194 I CB -0.956 36.957 38.000 -0.145 0.000 1.057 194 I HN 0.015 nan 8.210 nan 0.000 0.413 195 P HA -0.126 nan 4.420 nan 0.000 0.225 195 P C 0.600 177.670 177.300 -0.383 0.000 1.148 195 P CA 1.230 63.999 63.100 -0.551 0.000 0.779 195 P CB -0.055 31.005 31.700 -1.067 0.000 0.780 196 D N -1.704 118.520 120.400 -0.294 0.000 2.340 196 D HA 0.124 4.765 4.640 0.001 0.000 0.220 196 D C 1.505 177.720 176.300 -0.142 0.000 1.039 196 D CA 0.761 54.643 54.000 -0.196 0.000 0.866 196 D CB -0.377 40.303 40.800 -0.200 0.000 0.913 196 D HN 0.109 nan 8.370 nan 0.000 0.523 197 G N 0.957 109.673 108.800 -0.141 0.000 2.137 197 G HA2 -0.249 3.712 3.960 0.001 0.000 0.237 197 G HA3 -0.249 3.712 3.960 0.001 0.000 0.237 197 G C 0.325 175.164 174.900 -0.102 0.000 1.002 197 G CA -0.070 44.972 45.100 -0.097 0.000 0.702 197 G HN 0.117 nan 8.290 nan 0.000 0.515 198 K N 0.444 120.761 120.400 -0.138 0.000 2.139 198 K HA 0.583 4.903 4.320 0.001 0.000 0.243 198 K C -2.066 174.456 176.600 -0.130 0.000 0.983 198 K CA -1.917 54.288 56.287 -0.137 0.000 0.890 198 K CB 1.411 33.803 32.500 -0.179 0.000 1.090 198 K HN 0.129 nan 8.250 nan 0.000 0.445 199 P HA 0.059 nan 4.420 nan 0.000 0.272 199 P C -0.392 176.847 177.300 -0.103 0.000 1.240 199 P CA -0.285 62.760 63.100 -0.091 0.000 0.791 199 P CB 0.504 32.159 31.700 -0.075 0.000 0.978 200 E N 1.448 121.603 120.200 -0.074 0.000 2.414 200 E HA -0.011 4.339 4.350 0.001 0.000 0.263 200 E C -0.017 176.547 176.600 -0.060 0.000 1.000 200 E CA -0.188 56.177 56.400 -0.058 0.000 0.914 200 E CB 0.210 29.895 29.700 -0.026 0.000 0.948 200 E HN 0.288 nan 8.360 nan 0.000 0.444 201 N N 2.763 121.430 118.700 -0.056 0.000 2.379 201 N HA 0.176 4.916 4.740 0.001 0.000 0.260 201 N C -0.689 174.771 175.510 -0.083 0.000 1.254 201 N CA -0.103 52.895 53.050 -0.087 0.000 0.958 201 N CB 0.947 39.377 38.487 -0.095 0.000 1.208 201 N HN 0.492 nan 8.380 nan 0.000 0.532 202 Q N -0.337 119.370 119.800 -0.156 0.000 2.423 202 Q HA 0.508 4.848 4.340 0.001 0.000 0.278 202 Q C -1.233 174.620 176.000 -0.245 0.000 1.097 202 Q CA -0.594 55.148 55.803 -0.103 0.000 0.809 202 Q CB 1.948 30.642 28.738 -0.074 0.000 1.391 202 Q HN 0.396 nan 8.270 nan 0.000 0.428 203 F N 0.647 120.557 119.950 -0.067 0.000 2.458 203 F HA 0.639 5.166 4.527 0.001 0.000 0.330 203 F C 0.502 176.188 175.800 -0.190 0.000 1.082 203 F CA -0.704 57.226 58.000 -0.116 0.000 0.995 203 F CB 1.377 40.347 39.000 -0.050 0.000 1.170 203 F HN 0.635 nan 8.300 nan 0.000 0.478 204 A N 1.965 124.687 122.820 -0.164 0.000 2.327 204 A HA 0.440 4.760 4.320 0.001 0.000 0.255 204 A C -0.001 177.381 177.584 -0.337 0.000 1.099 204 A CA -0.373 51.376 52.037 -0.480 0.000 0.801 204 A CB -0.482 17.912 19.000 -1.010 0.000 1.062 204 A HN 0.927 nan 8.150 nan 0.000 0.496 205 F N -0.757 119.202 119.950 0.014 0.000 3.093 205 F HA -0.271 4.256 4.527 0.000 0.000 0.287 205 F C 1.105 176.905 175.800 0.000 0.000 0.882 205 F CA 0.629 58.627 58.000 -0.002 0.000 1.063 205 F CB -2.509 36.469 39.000 -0.037 0.000 1.097 205 F HN 0.659 nan 8.300 nan 0.000 0.604 206 S N -1.648 114.118 115.700 0.110 0.000 3.533 206 S HA -0.091 4.380 4.470 0.001 0.000 0.347 206 S C 1.508 176.146 174.600 0.063 0.000 1.101 206 S CA 1.274 59.522 58.200 0.080 0.000 1.009 206 S CB -1.580 61.660 63.200 0.067 0.000 0.916 206 S HN 2.211 nan 8.310 nan 0.000 0.496 207 G N 0.244 109.086 108.800 0.071 0.000 2.176 207 G HA2 -0.336 3.624 3.960 0.001 0.000 0.253 207 G HA3 -0.336 3.624 3.960 0.001 0.000 0.253 207 G C -0.200 174.610 174.900 -0.149 0.000 0.979 207 G CA 0.521 45.546 45.100 -0.124 0.000 0.641 207 G HN 0.943 nan 8.290 nan 0.000 0.530 208 E N 0.846 121.049 120.200 0.005 0.000 2.452 208 E HA 0.456 4.807 4.350 0.001 0.000 0.261 208 E C 0.701 177.282 176.600 -0.032 0.000 0.987 208 E CA 0.133 56.525 56.400 -0.014 0.000 0.926 208 E CB 0.413 30.118 29.700 0.009 0.000 0.934 208 E HN 0.858 nan 8.360 nan 0.000 0.452 209 A N 5.693 128.471 122.820 -0.070 0.000 2.302 209 A HA 0.215 4.535 4.320 0.001 0.000 0.295 209 A C -0.236 177.288 177.584 -0.100 0.000 1.235 209 A CA -0.707 51.293 52.037 -0.063 0.000 0.876 209 A CB 0.470 19.435 19.000 -0.059 0.000 1.133 209 A HN 0.505 nan 8.150 nan 0.000 0.533 210 K N 1.779 122.078 120.400 -0.169 0.000 2.180 210 K HA 0.068 4.388 4.320 0.001 0.000 0.251 210 K C 0.665 177.206 176.600 -0.097 0.000 1.014 210 K CA -0.043 56.078 56.287 -0.277 0.000 0.913 210 K CB 0.533 32.610 32.500 -0.705 0.000 1.008 210 K HN 0.986 nan 8.250 nan 0.000 0.490 211 N N -0.610 118.064 118.700 -0.044 0.000 2.364 211 N HA 0.047 4.788 4.740 0.001 0.000 0.264 211 N C 0.854 176.399 175.510 0.059 0.000 1.263 211 N CA -0.686 52.373 53.050 0.015 0.000 0.959 211 N CB 0.847 39.344 38.487 0.017 0.000 1.204 211 N HN 0.419 nan 8.380 nan 0.000 0.550 212 K N 0.421 120.852 120.400 0.052 0.000 2.063 212 K HA -0.239 4.082 4.320 0.001 0.000 0.208 212 K C 1.996 178.637 176.600 0.067 0.000 1.048 212 K CA 1.473 57.797 56.287 0.061 0.000 0.928 212 K CB -0.111 32.423 32.500 0.057 0.000 0.713 212 K HN 0.572 nan 8.250 nan 0.000 0.442 213 K N -0.341 120.096 120.400 0.061 0.000 2.032 213 K HA -0.237 4.083 4.320 0.001 0.000 0.209 213 K C 2.145 178.766 176.600 0.036 0.000 1.048 213 K CA 1.826 58.139 56.287 0.042 0.000 0.927 213 K CB -0.351 32.169 32.500 0.033 0.000 0.712 213 K HN 0.270 nan 8.250 nan 0.000 0.441 214 Y N 0.723 120.991 120.300 -0.054 0.000 2.145 214 Y HA -0.273 4.278 4.550 0.001 0.000 0.286 214 Y C 2.164 177.992 175.900 -0.121 0.000 1.145 214 Y CA 1.877 59.925 58.100 -0.088 0.000 1.148 214 Y CB -0.279 38.122 38.460 -0.098 0.000 0.981 214 Y HN 0.229 nan 8.280 nan 0.000 0.507 215 A N 0.162 123.066 122.820 0.141 0.000 1.908 215 A HA -0.213 4.107 4.320 0.001 0.000 0.218 215 A C 2.224 179.772 177.584 -0.059 0.000 1.181 215 A CA 1.976 54.029 52.037 0.025 0.000 0.627 215 A CB -1.184 17.838 19.000 0.036 0.000 0.818 215 A HN 0.562 nan 8.150 nan 0.000 0.445 216 L N -0.618 120.600 121.223 -0.008 0.000 2.083 216 L HA -0.191 4.150 4.340 0.001 0.000 0.209 216 L C 2.064 178.908 176.870 -0.044 0.000 1.083 216 L CA 1.367 56.220 54.840 0.022 0.000 0.752 216 L CB -0.681 41.426 42.059 0.082 0.000 0.899 216 L HN 0.318 nan 8.230 nan 0.000 0.433 217 D N 0.154 120.483 120.400 -0.119 0.000 2.117 217 D HA -0.151 4.490 4.640 0.001 0.000 0.198 217 D C 2.249 178.411 176.300 -0.231 0.000 0.982 217 D CA 1.101 54.994 54.000 -0.178 0.000 0.828 217 D CB 0.023 40.657 40.800 -0.277 0.000 0.967 217 D HN 0.154 nan 8.370 nan 0.000 0.464 218 I N 0.939 121.302 120.570 -0.345 0.000 2.252 218 I HA -0.171 3.999 4.170 0.001 0.000 0.245 218 I C 2.523 178.460 176.117 -0.300 0.000 1.102 218 I CA 0.655 61.678 61.300 -0.462 0.000 1.385 218 I CB -0.913 36.579 38.000 -0.846 0.000 1.064 218 I HN 0.025 nan 8.210 nan 0.000 0.414 219 I N 0.818 121.250 120.570 -0.230 0.000 2.163 219 I HA -0.333 3.837 4.170 0.001 0.000 0.243 219 I C 2.534 178.607 176.117 -0.072 0.000 1.085 219 I CA 1.525 62.710 61.300 -0.190 0.000 1.347 219 I CB -0.388 37.406 38.000 -0.344 0.000 1.044 219 I HN 0.188 nan 8.210 nan 0.000 0.408 220 K N 0.551 120.945 120.400 -0.011 0.000 2.057 220 K HA -0.207 4.113 4.320 0.001 0.000 0.207 220 K C 2.037 178.698 176.600 0.102 0.000 1.049 220 K CA 1.602 57.951 56.287 0.104 0.000 0.931 220 K CB -0.195 32.362 32.500 0.095 0.000 0.714 220 K HN 0.376 nan 8.250 nan 0.000 0.440 221 E N -0.034 120.172 120.200 0.011 0.000 2.058 221 E HA -0.182 4.168 4.350 0.001 0.000 0.194 221 E C 2.115 178.758 176.600 0.071 0.000 0.997 221 E CA 1.900 58.309 56.400 0.016 0.000 0.801 221 E CB -0.173 29.494 29.700 -0.055 0.000 0.746 221 E HN 0.468 nan 8.360 nan 0.000 0.450 222 T N -1.566 113.024 114.554 0.060 0.000 2.951 222 T HA -0.161 4.190 4.350 0.001 0.000 0.268 222 T C 1.798 176.677 174.700 0.298 0.000 1.073 222 T CA 1.322 63.507 62.100 0.142 0.000 1.134 222 T CB -0.232 68.689 68.868 0.088 0.000 0.884 222 T HN 0.158 nan 8.240 nan 0.000 0.479 223 H N 1.913 121.069 119.070 0.143 0.000 2.357 223 H HA 0.013 4.569 4.556 0.001 0.000 0.301 223 H C 1.747 177.272 175.328 0.328 0.000 1.082 223 H CA 1.783 57.959 56.048 0.213 0.000 1.342 223 H CB -0.586 29.232 29.762 0.094 0.000 1.389 223 H HN 0.285 nan 8.280 nan 0.000 0.511 224 D N -0.631 119.888 120.400 0.199 0.000 2.117 224 D HA -0.119 4.521 4.640 0.001 0.000 0.197 224 D C 2.315 178.707 176.300 0.154 0.000 0.987 224 D CA 1.332 55.398 54.000 0.111 0.000 0.829 224 D CB -0.292 40.564 40.800 0.093 0.000 0.961 224 D HN 0.304 nan 8.370 nan 0.000 0.460 225 S N -0.061 115.777 115.700 0.231 0.000 2.368 225 S HA -0.167 4.303 4.470 0.001 0.000 0.225 225 S C 1.645 176.531 174.600 0.476 0.000 1.030 225 S CA 0.913 59.309 58.200 0.327 0.000 0.999 225 S CB -0.381 62.995 63.200 0.292 0.000 0.844 225 S HN 0.478 nan 8.310 nan 0.000 0.459 226 W N 2.595 124.089 121.300 0.324 0.000 2.358 226 W HA -0.105 4.556 4.660 0.001 0.000 0.303 226 W C 1.874 178.404 176.519 0.019 0.000 1.208 226 W CA 1.248 58.732 57.345 0.231 0.000 1.274 226 W CB -0.213 29.412 29.460 0.276 0.000 1.138 226 W HN 0.139 nan 8.180 nan 0.000 0.515 227 K N -0.333 120.032 120.400 -0.059 0.000 2.103 227 K HA -0.234 4.087 4.320 0.001 0.000 0.207 227 K C 2.151 178.535 176.600 -0.359 0.000 1.048 227 K CA 1.602 57.673 56.287 -0.359 0.000 0.930 227 K CB -0.326 32.101 32.500 -0.120 0.000 0.716 227 K HN 0.190 nan 8.250 nan 0.000 0.444 228 Q N 0.622 120.320 119.800 -0.171 0.000 2.079 228 Q HA -0.128 4.212 4.340 0.001 0.000 0.200 228 Q C 2.253 178.115 176.000 -0.231 0.000 0.974 228 Q CA 0.928 56.652 55.803 -0.131 0.000 0.840 228 Q CB -0.389 28.354 28.738 0.007 0.000 0.898 228 Q HN 0.233 nan 8.270 nan 0.000 0.430 229 L N 0.558 121.596 121.223 -0.309 0.000 1.989 229 L HA -0.172 4.168 4.340 0.001 0.000 0.211 229 L C 2.152 178.647 176.870 -0.627 0.000 1.071 229 L CA 1.541 56.054 54.840 -0.545 0.000 0.749 229 L CB -0.634 40.904 42.059 -0.868 0.000 0.890 229 L HN 0.159 nan 8.230 nan 0.000 0.431 230 I N -0.420 119.635 120.570 -0.858 0.000 2.546 230 I HA -0.042 4.128 4.170 0.001 0.000 0.255 230 I C 2.190 177.987 176.117 -0.533 0.000 1.163 230 I CA 1.201 61.991 61.300 -0.851 0.000 1.457 230 I CB -0.432 36.804 38.000 -1.273 0.000 1.092 230 I HN 0.293 nan 8.210 nan 0.000 0.434 231 A N -0.014 122.541 122.820 -0.442 0.000 2.235 231 A HA 0.328 4.648 4.320 0.001 0.000 0.208 231 A C 1.896 179.348 177.584 -0.220 0.000 1.172 231 A CA 0.664 52.535 52.037 -0.278 0.000 0.786 231 A CB -1.107 17.760 19.000 -0.221 0.000 0.804 231 A HN 0.753 nan 8.150 nan 0.000 0.479 232 G N -0.622 108.027 108.800 -0.252 0.000 2.136 232 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 232 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 232 G C 0.558 175.374 174.900 -0.140 0.000 0.989 232 G CA 0.633 45.617 45.100 -0.192 0.000 0.682 232 G HN 0.566 nan 8.290 nan 0.000 0.522 233 K N 0.354 120.671 120.400 -0.140 0.000 2.399 233 K HA 0.281 4.602 4.320 0.001 0.000 0.204 233 K C 1.263 177.836 176.600 -0.044 0.000 1.023 233 K CA 0.540 56.778 56.287 -0.083 0.000 1.127 233 K CB 0.691 33.145 32.500 -0.077 0.000 0.856 233 K HN 0.543 nan 8.250 nan 0.000 0.514 234 S N 0.061 115.729 115.700 -0.053 0.000 2.610 234 S HA 0.100 4.571 4.470 0.001 0.000 0.273 234 S C 1.388 176.014 174.600 0.043 0.000 1.274 234 S CA -0.434 57.789 58.200 0.038 0.000 1.023 234 S CB 1.724 64.960 63.200 0.060 0.000 0.962 234 S HN 0.188 nan 8.310 nan 0.000 0.523 235 S N 1.022 116.777 115.700 0.092 0.000 2.356 235 S HA -0.024 4.446 4.470 0.001 0.000 0.223 235 S C 0.535 175.177 174.600 0.070 0.000 1.032 235 S CA 0.933 59.175 58.200 0.070 0.000 1.005 235 S CB -0.740 62.506 63.200 0.077 0.000 0.867 235 S HN 0.866 nan 8.310 nan 0.000 0.449 236 D N -0.411 120.060 120.400 0.119 0.000 2.549 236 D HA 0.534 5.174 4.640 0.001 0.000 0.251 236 D C -0.042 176.321 176.300 0.105 0.000 1.153 236 D CA -0.382 53.682 54.000 0.106 0.000 0.861 236 D CB 1.739 42.616 40.800 0.128 0.000 1.207 236 D HN 0.188 nan 8.370 nan 0.000 0.543 237 S N 1.940 117.648 115.700 0.013 0.000 2.631 237 S HA 0.153 4.623 4.470 0.001 0.000 0.217 237 S C 1.766 176.361 174.600 -0.007 0.000 0.958 237 S CA 0.994 59.153 58.200 -0.067 0.000 0.920 237 S CB -0.855 62.278 63.200 -0.112 0.000 0.776 237 S HN 1.075 nan 8.310 nan 0.000 0.517 238 K N 0.110 120.548 120.400 0.064 0.000 2.960 238 K HA -0.214 4.106 4.320 0.001 0.000 0.259 238 K C 1.225 177.872 176.600 0.078 0.000 1.025 238 K CA 1.503 57.850 56.287 0.101 0.000 0.756 238 K CB -3.054 29.559 32.500 0.189 0.000 1.221 238 K HN 1.715 nan 8.250 nan 0.000 0.483 239 G N -1.299 107.528 108.800 0.044 0.000 2.258 239 G HA2 -0.245 3.715 3.960 0.001 0.000 0.274 239 G HA3 -0.245 3.715 3.960 0.001 0.000 0.274 239 G C 0.312 175.246 174.900 0.056 0.000 1.021 239 G CA 0.356 45.481 45.100 0.041 0.000 0.798 239 G HN 1.330 nan 8.290 nan 0.000 0.507 240 I N 0.692 121.291 120.570 0.050 0.000 2.416 240 I HA 0.137 4.307 4.170 0.001 0.000 0.288 240 I C 0.341 176.479 176.117 0.034 0.000 1.051 240 I CA -0.493 60.854 61.300 0.077 0.000 1.375 240 I CB 0.850 38.878 38.000 0.046 0.000 1.407 240 I HN 0.009 nan 8.210 nan 0.000 0.516 241 D N 7.288 127.742 120.400 0.090 0.000 2.325 241 D HA 0.146 4.786 4.640 0.001 0.000 0.251 241 D C 0.411 176.767 176.300 0.093 0.000 1.196 241 D CA 0.071 54.112 54.000 0.069 0.000 0.866 241 D CB 1.119 41.975 40.800 0.094 0.000 1.101 241 D HN 0.431 nan 8.370 nan 0.000 0.476 242 L N 3.010 124.188 121.223 -0.074 0.000 2.700 242 L HA 0.100 4.440 4.340 0.001 0.000 0.234 242 L C 0.843 177.593 176.870 -0.200 0.000 1.156 242 L CA -0.111 54.534 54.840 -0.325 0.000 0.946 242 L CB 0.102 41.901 42.059 -0.434 0.000 1.216 242 L HN 0.225 nan 8.230 nan 0.000 0.493 243 T N 2.672 117.215 114.554 -0.017 0.000 2.928 243 T HA 0.101 4.451 4.350 0.001 0.000 0.305 243 T C 0.187 174.941 174.700 0.089 0.000 1.035 243 T CA 0.122 62.230 62.100 0.014 0.000 1.145 243 T CB 0.142 69.027 68.868 0.027 0.000 0.963 243 T HN 0.463 nan 8.240 nan 0.000 0.545 244 N N 0.453 119.188 118.700 0.057 0.000 2.591 244 N HA 0.337 5.077 4.740 0.001 0.000 0.263 244 N C -0.139 175.409 175.510 0.064 0.000 1.308 244 N CA -0.860 52.267 53.050 0.129 0.000 0.837 244 N CB 1.923 40.519 38.487 0.182 0.000 1.548 244 N HN 0.401 nan 8.380 nan 0.000 0.493 245 V N -3.341 116.637 119.914 0.108 0.000 3.432 245 V HA 0.274 4.395 4.120 0.001 0.000 0.298 245 V C 1.080 177.338 176.094 0.274 0.000 1.464 245 V CA 1.067 63.392 62.300 0.042 0.000 1.046 245 V CB -0.405 31.419 31.823 0.001 0.000 0.887 245 V HN 0.922 nan 8.190 nan 0.000 0.441 246 T N -1.790 112.954 114.554 0.316 0.000 3.043 246 T HA 0.451 4.802 4.350 0.001 0.000 0.272 246 T C 0.339 175.171 174.700 0.218 0.000 0.990 246 T CA 0.082 62.346 62.100 0.275 0.000 0.897 246 T CB -0.116 68.874 68.868 0.203 0.000 1.111 246 T HN 0.378 nan 8.240 nan 0.000 0.529 247 L N 2.301 123.678 121.223 0.256 0.000 2.581 247 L HA 0.422 4.762 4.340 0.001 0.000 0.241 247 L C -1.936 174.870 176.870 -0.106 0.000 1.265 247 L CA -2.219 52.675 54.840 0.090 0.000 0.954 247 L CB 1.366 43.504 42.059 0.131 0.000 1.269 247 L HN -0.093 nan 8.230 nan 0.000 0.475 248 P HA -0.131 nan 4.420 nan 0.000 0.222 248 P C 0.490 177.578 177.300 -0.353 0.000 1.147 248 P CA 1.006 63.580 63.100 -0.877 0.000 0.790 248 P CB 0.363 31.529 31.700 -0.889 0.000 0.780 249 D N -0.198 120.079 120.400 -0.204 0.000 2.363 249 D HA -0.012 4.628 4.640 0.001 0.000 0.226 249 D C 0.902 177.137 176.300 -0.107 0.000 1.020 249 D CA 0.705 54.627 54.000 -0.129 0.000 0.892 249 D CB -0.289 40.453 40.800 -0.098 0.000 0.900 249 D HN 0.310 nan 8.370 nan 0.000 0.531 250 T N -2.018 112.477 114.554 -0.097 0.000 2.907 250 T HA 0.332 4.682 4.350 0.001 0.000 0.284 250 T C -1.835 172.833 174.700 -0.053 0.000 1.004 250 T CA -1.696 60.346 62.100 -0.097 0.000 1.063 250 T CB 2.432 71.230 68.868 -0.118 0.000 0.992 250 T HN -0.278 nan 8.240 nan 0.000 0.483 251 P HA 0.016 nan 4.420 nan 0.000 0.225 251 P C 1.087 178.370 177.300 -0.028 0.000 1.148 251 P CA 0.817 63.887 63.100 -0.051 0.000 0.779 251 P CB -0.215 31.440 31.700 -0.075 0.000 0.780 252 T N -6.302 108.228 114.554 -0.040 0.000 3.129 252 T HA 0.095 4.446 4.350 0.001 0.000 0.267 252 T C 0.283 174.994 174.700 0.018 0.000 1.018 252 T CA -0.672 61.405 62.100 -0.038 0.000 0.903 252 T CB -1.036 67.767 68.868 -0.108 0.000 1.067 252 T HN -0.087 nan 8.240 nan 0.000 0.549 253 Y N 2.671 122.934 120.300 -0.061 0.000 2.717 253 Y HA 0.366 4.916 4.550 0.000 0.000 0.330 253 Y C 0.238 176.129 175.900 -0.016 0.000 1.217 253 Y CA -0.041 58.042 58.100 -0.028 0.000 1.506 253 Y CB 0.382 38.828 38.460 -0.024 0.000 1.268 253 Y HN 0.233 nan 8.280 nan 0.000 0.561 254 S N 6.621 121.965 115.700 -0.593 0.000 2.511 254 S HA 0.171 4.642 4.470 0.001 0.000 0.233 254 S C 0.558 174.820 174.600 -0.564 0.000 1.104 254 S CA -0.755 57.160 58.200 -0.476 0.000 1.129 254 S CB 0.477 63.557 63.200 -0.199 0.000 1.159 254 S HN 0.943 nan 8.310 nan 0.000 0.451 255 K N 3.381 123.368 120.400 -0.687 0.000 2.113 255 K HA -0.111 4.209 4.320 0.001 0.000 0.208 255 K C 1.906 178.396 176.600 -0.183 0.000 1.047 255 K CA 1.808 57.874 56.287 -0.369 0.000 0.928 255 K CB -0.350 32.041 32.500 -0.182 0.000 0.716 255 K HN 0.699 nan 8.250 nan 0.000 0.446 256 A N 0.866 123.594 122.820 -0.152 0.000 2.024 256 A HA -0.110 4.210 4.320 0.001 0.000 0.220 256 A C 2.262 179.797 177.584 -0.081 0.000 1.164 256 A CA 1.719 53.701 52.037 -0.091 0.000 0.643 256 A CB -0.702 18.255 19.000 -0.072 0.000 0.806 256 A HN 0.510 nan 8.150 nan 0.000 0.451 257 A N -0.327 122.436 122.820 -0.095 0.000 1.940 257 A HA -0.101 4.220 4.320 0.001 0.000 0.219 257 A C 2.423 179.973 177.584 -0.058 0.000 1.176 257 A CA 2.077 54.077 52.037 -0.063 0.000 0.631 257 A CB -0.815 18.155 19.000 -0.050 0.000 0.814 257 A HN 0.474 nan 8.150 nan 0.000 0.446 258 S N 0.206 115.871 115.700 -0.059 0.000 2.356 258 S HA -0.149 4.321 4.470 0.001 0.000 0.223 258 S C 1.493 176.047 174.600 -0.076 0.000 1.032 258 S CA 1.492 59.659 58.200 -0.056 0.000 1.005 258 S CB -0.407 62.774 63.200 -0.032 0.000 0.867 258 S HN 0.614 nan 8.310 nan 0.000 0.449 259 D N 1.373 121.735 120.400 -0.064 0.000 2.312 259 D HA 0.150 4.791 4.640 0.001 0.000 0.211 259 D C 1.800 178.058 176.300 -0.069 0.000 0.964 259 D CA 0.701 54.665 54.000 -0.060 0.000 0.877 259 D CB -0.286 40.487 40.800 -0.044 0.000 0.924 259 D HN 0.391 nan 8.370 nan 0.000 0.515 260 A N 0.422 123.198 122.820 -0.072 0.000 2.168 260 A HA -0.016 4.305 4.320 0.001 0.000 0.215 260 A C 0.917 178.441 177.584 -0.101 0.000 1.152 260 A CA 0.139 52.136 52.037 -0.068 0.000 0.716 260 A CB -0.166 18.803 19.000 -0.050 0.000 0.794 260 A HN 0.046 nan 8.150 nan 0.000 0.465 261 I N 1.355 121.825 120.570 -0.166 0.000 2.496 261 I HA 0.199 4.369 4.170 0.001 0.000 0.285 261 I C -2.171 173.822 176.117 -0.207 0.000 1.080 261 I CA -2.774 58.352 61.300 -0.290 0.000 1.404 261 I CB -0.103 37.566 38.000 -0.552 0.000 1.403 261 I HN 0.019 nan 8.210 nan 0.000 0.539 262 P HA 0.193 nan 4.420 nan 0.000 0.271 262 P C -2.432 174.811 177.300 -0.095 0.000 1.233 262 P CA -0.874 62.170 63.100 -0.093 0.000 0.789 262 P CB -0.477 31.195 31.700 -0.047 0.000 0.951 263 P HA 0.081 nan 4.420 nan 0.000 0.272 263 P C -0.616 176.673 177.300 -0.018 0.000 1.230 263 P CA -0.199 62.878 63.100 -0.037 0.000 0.788 263 P CB 0.270 31.957 31.700 -0.020 0.000 0.949 264 A N 2.010 124.826 122.820 -0.005 0.000 2.565 264 A HA 0.268 4.588 4.320 0.001 0.000 0.237 264 A C 0.787 178.385 177.584 0.023 0.000 1.053 264 A CA 0.535 52.583 52.037 0.018 0.000 0.755 264 A CB -0.812 18.202 19.000 0.023 0.000 0.980 264 A HN 0.551 nan 8.150 nan 0.000 0.506 265 S N 2.543 118.266 115.700 0.037 0.000 2.399 265 S HA 0.344 4.815 4.470 0.001 0.000 0.198 265 S C -0.445 174.188 174.600 0.056 0.000 1.294 265 S CA -0.442 57.782 58.200 0.040 0.000 1.237 265 S CB -0.326 62.897 63.200 0.039 0.000 1.286 265 S HN 0.791 nan 8.310 nan 0.000 0.404 266 L N 2.440 123.696 121.223 0.055 0.000 2.418 266 L HA 0.451 4.791 4.340 0.001 0.000 0.274 266 L C -0.261 176.647 176.870 0.064 0.000 1.135 266 L CA 0.142 55.024 54.840 0.071 0.000 0.870 266 L CB 0.439 42.535 42.059 0.062 0.000 1.154 266 L HN 0.427 nan 8.230 nan 0.000 0.462 267 K N 3.915 124.361 120.400 0.078 0.000 2.295 267 K HA 0.667 4.988 4.320 0.001 0.000 0.239 267 K C -0.441 176.196 176.600 0.061 0.000 0.991 267 K CA -0.930 55.395 56.287 0.063 0.000 0.845 267 K CB 1.619 34.157 32.500 0.064 0.000 1.197 267 K HN 0.684 nan 8.250 nan 0.000 0.441 268 A N 1.378 124.225 122.820 0.045 0.000 2.520 268 A HA 0.022 4.343 4.320 0.001 0.000 0.235 268 A C -0.537 177.068 177.584 0.036 0.000 1.065 268 A CA -0.067 51.993 52.037 0.037 0.000 0.764 268 A CB -0.147 18.870 19.000 0.029 0.000 1.002 268 A HN 0.648 nan 8.150 nan 0.000 0.502 269 D N 1.000 121.416 120.400 0.026 0.000 2.533 269 D HA 0.344 4.984 4.640 0.001 0.000 0.236 269 D C 0.709 177.017 176.300 0.014 0.000 1.137 269 D CA 1.393 55.397 54.000 0.008 0.000 0.867 269 D CB 0.513 41.314 40.800 0.002 0.000 1.170 269 D HN 0.748 nan 8.370 nan 0.000 0.474 270 A N 4.068 126.895 122.820 0.013 0.000 2.386 270 A HA 0.434 4.754 4.320 0.001 0.000 0.248 270 A C -2.064 175.535 177.584 0.025 0.000 1.082 270 A CA -1.044 51.007 52.037 0.024 0.000 0.789 270 A CB -0.114 18.907 19.000 0.035 0.000 1.025 270 A HN 0.357 nan 8.150 nan 0.000 0.490 271 P HA 0.281 nan 4.420 nan 0.000 0.269 271 P C -0.781 176.526 177.300 0.011 0.000 1.215 271 P CA 0.258 63.365 63.100 0.012 0.000 0.780 271 P CB 0.345 32.048 31.700 0.005 0.000 0.898 272 I N 1.136 121.693 120.570 -0.021 0.000 2.412 272 I HA 0.188 4.358 4.170 0.001 0.000 0.296 272 I C 0.847 176.884 176.117 -0.134 0.000 0.987 272 I CA -0.806 60.435 61.300 -0.098 0.000 1.180 272 I CB 0.992 38.901 38.000 -0.152 0.000 1.340 272 I HN 0.307 nan 8.210 nan 0.000 0.455 273 D N 5.989 126.287 120.400 -0.171 0.000 2.525 273 D HA -0.088 4.553 4.640 0.001 0.000 0.235 273 D C 1.109 177.332 176.300 -0.128 0.000 1.137 273 D CA 0.294 54.219 54.000 -0.124 0.000 0.868 273 D CB 1.073 41.802 40.800 -0.117 0.000 1.180 273 D HN 0.660 nan 8.370 nan 0.000 0.465 274 K N 1.289 121.644 120.400 -0.075 0.000 2.360 274 K HA -0.159 4.162 4.320 0.001 0.000 0.201 274 K C 1.630 178.197 176.600 -0.055 0.000 1.046 274 K CA 1.333 57.584 56.287 -0.061 0.000 0.945 274 K CB -0.138 32.338 32.500 -0.041 0.000 0.750 274 K HN 0.319 nan 8.250 nan 0.000 0.464 275 S N 1.455 117.125 115.700 -0.051 0.000 2.419 275 S HA -0.127 4.344 4.470 0.001 0.000 0.235 275 S C 1.916 176.514 174.600 -0.003 0.000 1.019 275 S CA 0.895 59.085 58.200 -0.018 0.000 0.982 275 S CB -0.425 62.776 63.200 0.002 0.000 0.789 275 S HN 0.266 nan 8.310 nan 0.000 0.490 276 I N 2.939 123.462 120.570 -0.078 0.000 2.614 276 I HA -0.076 4.094 4.170 0.001 0.000 0.258 276 I C 1.529 177.652 176.117 0.010 0.000 1.189 276 I CA 0.763 62.022 61.300 -0.068 0.000 1.462 276 I CB -1.535 36.291 38.000 -0.290 0.000 1.092 276 I HN 0.222 nan 8.210 nan 0.000 0.442 277 D N 1.154 121.542 120.400 -0.021 0.000 2.182 277 D HA -0.168 4.473 4.640 0.001 0.000 0.201 277 D C 1.361 177.649 176.300 -0.020 0.000 0.986 277 D CA 0.767 54.746 54.000 -0.035 0.000 0.847 277 D CB -0.168 40.596 40.800 -0.060 0.000 0.942 277 D HN 0.319 nan 8.370 nan 0.000 0.467 278 K N 0.339 120.754 120.400 0.025 0.000 2.489 278 K HA -0.080 4.240 4.320 0.001 0.000 0.278 278 K C -0.558 176.110 176.600 0.114 0.000 1.000 278 K CA -0.214 56.072 56.287 -0.001 0.000 1.012 278 K CB 0.424 32.844 32.500 -0.132 0.000 0.903 278 K HN -0.088 nan 8.250 nan 0.000 0.485 279 W N 5.789 127.043 121.300 -0.077 0.000 2.335 279 W HA 0.279 4.939 4.660 -0.000 0.000 0.307 279 W C -1.105 175.310 176.519 -0.173 0.000 1.117 279 W CA -1.124 56.191 57.345 -0.049 0.000 1.228 279 W CB 0.125 29.563 29.460 -0.037 0.000 1.240 279 W HN 0.430 nan 8.180 nan 0.000 0.468 280 F N 4.940 124.979 119.950 0.148 0.000 2.404 280 F HA 0.335 4.862 4.527 0.001 0.000 0.339 280 F C -0.216 175.446 175.800 -0.230 0.000 1.105 280 F CA -0.531 57.497 58.000 0.047 0.000 1.087 280 F CB 0.633 39.670 39.000 0.061 0.000 1.143 280 F HN -0.026 nan 8.300 nan 0.000 0.491 281 F N 5.339 125.347 119.950 0.098 0.000 2.291 281 F HA 0.517 5.044 4.527 0.000 0.000 0.368 281 F C 0.116 175.946 175.800 0.049 0.000 1.085 281 F CA -0.764 57.230 58.000 -0.010 0.000 1.165 281 F CB 0.281 39.175 39.000 -0.177 0.000 1.429 281 F HN 0.225 nan 8.300 nan 0.000 0.503 282 I N 0.000 120.661 120.570 0.152 0.000 2.984 282 I HA 0.000 4.170 4.170 0.001 0.000 0.288 282 I CA 0.000 61.367 61.300 0.111 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