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 117e_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNEPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.558 174.700 -0.236 0.000 1.109 1 T CA 0.000 61.967 62.100 -0.221 0.000 1.349 1 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 2 Y N 2.625 122.951 120.300 0.043 0.000 2.326 2 Y HA 0.655 5.205 4.550 -0.001 0.000 0.337 2 Y C 1.287 177.231 175.900 0.074 0.000 1.023 2 Y CA -0.569 57.563 58.100 0.053 0.000 1.143 2 Y CB 1.458 39.946 38.460 0.045 0.000 1.183 2 Y HN 0.824 nan 8.280 nan 0.000 0.485 3 T N -1.862 112.843 114.554 0.251 0.000 2.831 3 T HA 0.796 5.145 4.350 -0.001 0.000 0.287 3 T C -0.308 174.501 174.700 0.181 0.000 1.070 3 T CA -0.985 61.227 62.100 0.186 0.000 1.010 3 T CB 1.689 70.627 68.868 0.117 0.000 1.264 3 T HN 0.500 nan 8.240 nan 0.000 0.532 4 T N -1.216 113.431 114.554 0.156 0.000 2.887 4 T HA 0.691 5.040 4.350 -0.001 0.000 0.288 4 T C -0.669 174.097 174.700 0.110 0.000 1.021 4 T CA -1.022 61.164 62.100 0.143 0.000 1.000 4 T CB 1.821 70.792 68.868 0.170 0.000 1.034 4 T HN 0.912 nan 8.240 nan 0.000 0.467 5 R N 1.764 122.336 120.500 0.119 0.000 2.409 5 R HA 0.389 4.728 4.340 -0.001 0.000 0.313 5 R C -0.831 175.535 176.300 0.110 0.000 0.953 5 R CA -0.545 55.617 56.100 0.104 0.000 0.849 5 R CB 1.329 31.686 30.300 0.094 0.000 1.171 5 R HN 0.856 nan 8.270 nan 0.000 0.458 6 Q N 5.836 125.677 119.800 0.068 0.000 2.293 6 Q HA 0.357 4.696 4.340 -0.001 0.000 0.261 6 Q C -0.890 175.135 176.000 0.042 0.000 0.960 6 Q CA -0.723 55.095 55.803 0.025 0.000 0.882 6 Q CB 1.242 30.018 28.738 0.064 0.000 1.275 6 Q HN 0.538 nan 8.270 nan 0.000 0.445 7 I N 3.787 124.362 120.570 0.009 0.000 2.404 7 I HA 0.546 4.715 4.170 -0.001 0.000 0.293 7 I C 0.785 176.941 176.117 0.065 0.000 0.992 7 I CA 0.236 61.565 61.300 0.049 0.000 1.149 7 I CB 0.563 38.613 38.000 0.083 0.000 1.315 7 I HN 0.983 nan 8.210 nan 0.000 0.446 8 G N 4.869 113.728 108.800 0.099 0.000 2.796 8 G HA2 0.029 3.988 3.960 -0.001 0.000 0.226 8 G HA3 0.029 3.988 3.960 -0.001 0.000 0.226 8 G C -0.441 174.582 174.900 0.205 0.000 1.381 8 G CA -0.228 44.954 45.100 0.137 0.000 0.867 8 G HN 1.059 nan 8.290 nan 0.000 0.552 9 A N -0.144 122.788 122.820 0.187 0.000 2.306 9 A HA 0.759 5.079 4.320 -0.001 0.000 0.314 9 A C 0.562 178.219 177.584 0.122 0.000 1.164 9 A CA 0.605 52.735 52.037 0.156 0.000 0.822 9 A CB 1.025 20.076 19.000 0.085 0.000 1.130 9 A HN 1.263 nan 8.150 nan 0.000 0.496 10 K N 1.713 122.085 120.400 -0.045 0.000 2.440 10 K HA 0.036 4.355 4.320 -0.001 0.000 0.270 10 K C -0.052 176.395 176.600 -0.255 0.000 0.980 10 K CA 0.646 56.611 56.287 -0.537 0.000 0.953 10 K CB 0.048 32.254 32.500 -0.491 0.000 0.925 10 K HN 0.751 nan 8.250 nan 0.000 0.497 11 N N 0.459 118.983 118.700 -0.295 0.000 2.818 11 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 11 N C -1.087 174.447 175.510 0.039 0.000 1.108 11 N CA 1.467 54.501 53.050 -0.026 0.000 0.745 11 N CB -1.957 36.590 38.487 0.101 0.000 1.104 11 N HN 0.858 nan 8.380 nan 0.000 0.557 12 T N -3.663 110.902 114.554 0.020 0.000 2.883 12 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 12 T C 1.201 175.953 174.700 0.087 0.000 1.117 12 T CA -0.942 61.201 62.100 0.072 0.000 1.006 12 T CB 1.525 70.446 68.868 0.089 0.000 1.191 12 T HN -0.043 nan 8.240 nan 0.000 0.508 13 L N 0.169 121.437 121.223 0.074 0.000 2.291 13 L HA 0.102 4.441 4.340 -0.001 0.000 0.214 13 L C 2.195 179.114 176.870 0.082 0.000 1.120 13 L CA 1.025 55.904 54.840 0.065 0.000 0.799 13 L CB -0.367 41.721 42.059 0.048 0.000 0.925 13 L HN 0.714 nan 8.230 nan 0.000 0.446 14 E N -1.226 119.033 120.200 0.098 0.000 2.371 14 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 14 E C 0.107 176.779 176.600 0.120 0.000 1.012 14 E CA -0.079 56.377 56.400 0.093 0.000 0.860 14 E CB -0.081 29.670 29.700 0.085 0.000 0.811 14 E HN 0.277 nan 8.360 nan 0.000 0.502 15 Y N 2.558 122.869 120.300 0.018 0.000 2.721 15 Y HA -0.026 4.523 4.550 -0.001 0.000 0.329 15 Y C -0.223 175.672 175.900 -0.007 0.000 1.211 15 Y CA 0.257 58.365 58.100 0.014 0.000 1.512 15 Y CB 0.274 38.739 38.460 0.010 0.000 1.249 15 Y HN -0.262 nan 8.280 nan 0.000 0.549 16 K N 5.193 125.254 120.400 -0.565 0.000 2.498 16 K HA 0.606 4.925 4.320 -0.001 0.000 0.254 16 K C -1.864 174.363 176.600 -0.622 0.000 0.933 16 K CA -1.082 54.873 56.287 -0.553 0.000 0.806 16 K CB 2.580 34.929 32.500 -0.252 0.000 1.301 16 K HN 0.378 nan 8.250 nan 0.000 0.432 17 V N 3.330 122.902 119.914 -0.570 0.000 2.447 17 V HA 0.338 4.458 4.120 -0.001 0.000 0.292 17 V C -1.378 174.568 176.094 -0.248 0.000 1.021 17 V CA -0.871 61.242 62.300 -0.311 0.000 0.850 17 V CB 0.712 32.394 31.823 -0.235 0.000 1.005 17 V HN 0.611 nan 8.190 nan 0.000 0.426 18 Y N 4.065 124.321 120.300 -0.074 0.000 2.419 18 Y HA 0.624 5.174 4.550 -0.001 0.000 0.328 18 Y C 0.382 176.280 175.900 -0.004 0.000 1.162 18 Y CA -0.780 57.300 58.100 -0.033 0.000 1.174 18 Y CB 1.549 39.999 38.460 -0.016 0.000 1.228 18 Y HN 0.436 nan 8.280 nan 0.000 0.473 19 I N 2.522 123.190 120.570 0.162 0.000 2.353 19 I HA 0.245 4.414 4.170 -0.001 0.000 0.293 19 I C -0.419 175.799 176.117 0.168 0.000 0.992 19 I CA -0.408 60.962 61.300 0.116 0.000 1.268 19 I CB 1.137 39.139 38.000 0.004 0.000 1.387 19 I HN 0.599 nan 8.210 nan 0.000 0.478 20 E N 4.786 125.101 120.200 0.191 0.000 2.202 20 E HA 0.396 4.746 4.350 -0.001 0.000 0.272 20 E C -0.854 175.906 176.600 0.266 0.000 0.951 20 E CA -1.023 55.486 56.400 0.181 0.000 0.813 20 E CB 1.960 31.731 29.700 0.118 0.000 1.151 20 E HN 0.124 nan 8.360 nan 0.000 0.398 21 K N 2.596 123.110 120.400 0.190 0.000 2.507 21 K HA 0.147 4.467 4.320 -0.001 0.000 0.253 21 K C -1.397 175.210 176.600 0.011 0.000 0.969 21 K CA -0.512 55.827 56.287 0.088 0.000 0.908 21 K CB 0.130 32.709 32.500 0.132 0.000 1.127 21 K HN 0.437 nan 8.250 nan 0.000 0.437 22 D N 3.945 124.327 120.400 -0.029 0.000 2.746 22 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 22 D C 0.660 176.963 176.300 0.006 0.000 1.129 22 D CA 1.712 55.700 54.000 -0.021 0.000 0.691 22 D CB -1.302 39.480 40.800 -0.030 0.000 1.077 22 D HN 1.008 nan 8.370 nan 0.000 0.432 23 G N -1.528 107.286 108.800 0.024 0.000 2.212 23 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.266 23 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.266 23 G C 0.471 175.385 174.900 0.023 0.000 0.978 23 G CA 1.338 46.452 45.100 0.024 0.000 0.632 23 G HN 1.115 nan 8.290 nan 0.000 0.537 24 K N 0.922 121.342 120.400 0.033 0.000 2.263 24 K HA 0.767 5.086 4.320 -0.001 0.000 0.272 24 K C -2.303 174.329 176.600 0.053 0.000 1.033 24 K CA -1.456 54.848 56.287 0.029 0.000 0.884 24 K CB 0.776 33.293 32.500 0.029 0.000 1.107 24 K HN 0.197 nan 8.250 nan 0.000 0.460 25 P HA 0.141 nan 4.420 nan 0.000 0.265 25 P C -0.128 177.224 177.300 0.086 0.000 1.193 25 P CA -0.283 62.846 63.100 0.049 0.000 0.765 25 P CB 0.930 32.591 31.700 -0.065 0.000 0.823 26 V N -0.086 119.912 119.914 0.139 0.000 3.141 26 V HA 0.655 4.774 4.120 -0.001 0.000 0.312 26 V C -0.107 176.083 176.094 0.160 0.000 1.157 26 V CA -1.154 61.235 62.300 0.149 0.000 1.041 26 V CB 1.802 33.731 31.823 0.177 0.000 1.071 26 V HN 0.420 nan 8.190 nan 0.000 0.441 27 S N 0.905 116.705 115.700 0.166 0.000 2.481 27 S HA 0.516 4.985 4.470 -0.001 0.000 0.276 27 S C 1.262 175.917 174.600 0.092 0.000 1.247 27 S CA 0.076 58.371 58.200 0.158 0.000 1.053 27 S CB 0.702 64.042 63.200 0.235 0.000 0.925 27 S HN 1.722 nan 8.310 nan 0.000 0.491 28 A N 5.443 128.290 122.820 0.044 0.000 2.121 28 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 28 A C 1.487 179.055 177.584 -0.026 0.000 1.154 28 A CA 0.751 52.770 52.037 -0.030 0.000 0.679 28 A CB -0.503 18.455 19.000 -0.070 0.000 0.795 28 A HN 0.870 nan 8.150 nan 0.000 0.458 29 F N -0.024 119.781 119.950 -0.241 0.000 2.243 29 F HA 0.114 4.641 4.527 -0.001 0.000 0.287 29 F C 2.044 177.634 175.800 -0.350 0.000 1.067 29 F CA 1.454 59.224 58.000 -0.383 0.000 1.304 29 F CB -0.552 38.063 39.000 -0.642 0.000 1.087 29 F HN 0.429 nan 8.300 nan 0.000 0.513 30 H N -2.068 117.202 119.070 0.333 0.000 2.604 30 H HA 0.141 4.697 4.556 -0.001 0.000 0.273 30 H C 1.298 176.772 175.328 0.242 0.000 0.971 30 H CA 0.707 56.955 56.048 0.333 0.000 1.249 30 H CB 0.072 30.041 29.762 0.345 0.000 1.449 30 H HN 0.076 nan 8.280 nan 0.000 0.512 31 D N 0.890 121.449 120.400 0.265 0.000 2.323 31 D HA 0.035 4.674 4.640 -0.001 0.000 0.209 31 D C 0.357 176.746 176.300 0.148 0.000 0.973 31 D CA 0.501 54.631 54.000 0.217 0.000 0.874 31 D CB 0.466 41.392 40.800 0.209 0.000 0.930 31 D HN 0.358 nan 8.370 nan 0.000 0.521 32 I N 2.694 123.294 120.570 0.050 0.000 2.371 32 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 32 I C -2.255 173.845 176.117 -0.029 0.000 1.028 32 I CA -2.106 59.184 61.300 -0.016 0.000 1.345 32 I CB 1.141 39.012 38.000 -0.216 0.000 1.407 32 I HN -0.358 nan 8.210 nan 0.000 0.501 33 P HA -0.026 nan 4.420 nan 0.000 0.268 33 P C 0.498 177.734 177.300 -0.107 0.000 1.204 33 P CA -0.292 62.806 63.100 -0.003 0.000 0.768 33 P CB 0.782 32.524 31.700 0.069 0.000 0.842 34 L N 4.477 125.562 121.223 -0.230 0.000 2.017 34 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 34 L C 0.264 176.876 176.870 -0.431 0.000 1.073 34 L CA 1.706 56.285 54.840 -0.434 0.000 0.745 34 L CB -1.053 40.522 42.059 -0.806 0.000 0.894 34 L HN 0.222 nan 8.230 nan 0.000 0.432 35 Y N -0.815 119.340 120.300 -0.243 0.000 2.313 35 Y HA 0.499 5.049 4.550 -0.002 0.000 0.332 35 Y C 1.166 176.932 175.900 -0.222 0.000 1.071 35 Y CA -0.166 57.732 58.100 -0.337 0.000 1.169 35 Y CB 1.109 39.364 38.460 -0.342 0.000 1.192 35 Y HN 0.077 nan 8.280 nan 0.000 0.487 36 A N 1.396 124.158 122.820 -0.097 0.000 1.911 36 A HA 0.004 4.323 4.320 -0.001 0.000 0.212 36 A C 0.291 177.835 177.584 -0.068 0.000 1.189 36 A CA 1.229 53.234 52.037 -0.052 0.000 0.639 36 A CB 0.162 19.132 19.000 -0.049 0.000 0.839 36 A HN 0.651 nan 8.150 nan 0.000 0.449 37 D N -1.104 119.219 120.400 -0.129 0.000 2.328 37 D HA 0.178 4.817 4.640 -0.001 0.000 0.243 37 D C 0.554 176.716 176.300 -0.229 0.000 1.324 37 D CA -0.358 53.554 54.000 -0.147 0.000 0.966 37 D CB 0.867 41.594 40.800 -0.122 0.000 1.324 37 D HN 0.179 nan 8.370 nan 0.000 0.549 38 K N 1.926 122.150 120.400 -0.293 0.000 2.001 38 K HA -0.173 4.146 4.320 -0.001 0.000 0.214 38 K C 1.067 177.426 176.600 -0.402 0.000 1.050 38 K CA 1.255 57.197 56.287 -0.575 0.000 0.934 38 K CB 0.299 32.286 32.500 -0.856 0.000 0.718 38 K HN 0.249 nan 8.250 nan 0.000 0.443 39 E N 0.412 120.444 120.200 -0.280 0.000 2.409 39 E HA -0.094 4.255 4.350 -0.001 0.000 0.198 39 E C 1.035 177.551 176.600 -0.139 0.000 1.024 39 E CA 0.586 56.874 56.400 -0.187 0.000 0.861 39 E CB -0.064 29.550 29.700 -0.143 0.000 0.788 39 E HN 0.331 nan 8.360 nan 0.000 0.521 40 N N 0.968 119.578 118.700 -0.151 0.000 2.236 40 N HA 0.000 4.739 4.740 -0.001 0.000 0.196 40 N C -0.380 175.055 175.510 -0.125 0.000 1.114 40 N CA -0.026 52.957 53.050 -0.111 0.000 0.859 40 N CB 0.303 38.733 38.487 -0.095 0.000 0.982 40 N HN 0.034 nan 8.380 nan 0.000 0.493 41 N N 0.729 119.309 118.700 -0.200 0.000 2.758 41 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 41 N C -1.035 174.233 175.510 -0.404 0.000 1.076 41 N CA 0.634 53.523 53.050 -0.269 0.000 0.696 41 N CB -1.103 37.382 38.487 -0.004 0.000 0.979 41 N HN 0.209 nan 8.380 nan 0.000 0.550 42 I N 0.956 121.245 120.570 -0.469 0.000 2.321 42 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 42 I C 0.743 176.530 176.117 -0.550 0.000 0.998 42 I CA -0.451 60.655 61.300 -0.323 0.000 1.227 42 I CB 0.194 38.100 38.000 -0.156 0.000 1.368 42 I HN -0.105 nan 8.210 nan 0.000 0.466 43 F N 4.003 123.859 119.950 -0.158 0.000 2.497 43 F HA 0.424 4.950 4.527 -0.001 0.000 0.331 43 F C 0.685 176.384 175.800 -0.169 0.000 1.060 43 F CA -0.779 57.025 58.000 -0.326 0.000 0.989 43 F CB 0.987 39.492 39.000 -0.826 0.000 1.245 43 F HN 0.343 nan 8.300 nan 0.000 0.486 44 N N 1.734 120.433 118.700 -0.002 0.000 2.437 44 N HA 0.407 5.146 4.740 -0.001 0.000 0.259 44 N C -1.017 174.555 175.510 0.104 0.000 0.983 44 N CA -0.529 52.534 53.050 0.022 0.000 0.937 44 N CB 1.081 39.549 38.487 -0.032 0.000 1.122 44 N HN 0.504 nan 8.380 nan 0.000 0.499 45 M N 3.188 122.856 119.600 0.114 0.000 2.336 45 M HA 0.420 4.899 4.480 -0.001 0.000 0.342 45 M C -1.463 174.782 176.300 -0.091 0.000 1.128 45 M CA -0.754 54.595 55.300 0.082 0.000 1.016 45 M CB 1.194 33.804 32.600 0.016 0.000 1.665 45 M HN 0.105 nan 8.290 nan 0.000 0.445 46 V N 5.622 125.448 119.914 -0.147 0.000 2.350 46 V HA 0.284 4.403 4.120 -0.001 0.000 0.276 46 V C -0.159 175.800 176.094 -0.226 0.000 1.028 46 V CA -0.711 61.471 62.300 -0.196 0.000 0.860 46 V CB 1.177 32.884 31.823 -0.194 0.000 0.990 46 V HN 0.710 nan 8.190 nan 0.000 0.453 47 V N 5.314 125.086 119.914 -0.237 0.000 2.555 47 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 47 V C 0.862 176.843 176.094 -0.188 0.000 1.044 47 V CA 0.166 62.323 62.300 -0.238 0.000 1.026 47 V CB 1.192 32.847 31.823 -0.280 0.000 0.981 47 V HN 0.992 nan 8.190 nan 0.000 0.480 48 E N 3.525 123.629 120.200 -0.160 0.000 2.288 48 E HA 0.351 4.700 4.350 -0.001 0.000 0.200 48 E C -0.200 176.336 176.600 -0.106 0.000 0.880 48 E CA 0.189 56.525 56.400 -0.107 0.000 0.971 48 E CB 0.701 30.355 29.700 -0.076 0.000 0.954 48 E HN 0.579 nan 8.360 nan 0.000 0.489 49 I N 2.789 123.263 120.570 -0.159 0.000 2.418 49 I HA 0.295 4.464 4.170 -0.001 0.000 0.287 49 I C -2.584 173.410 176.117 -0.205 0.000 1.008 49 I CA -2.643 58.509 61.300 -0.246 0.000 1.104 49 I CB 1.910 39.545 38.000 -0.609 0.000 1.264 49 I HN -0.183 nan 8.210 nan 0.000 0.438 50 P HA 0.142 nan 4.420 nan 0.000 0.274 50 P C -0.509 176.715 177.300 -0.126 0.000 1.231 50 P CA -0.583 62.458 63.100 -0.099 0.000 0.790 50 P CB 0.568 32.256 31.700 -0.020 0.000 0.951 51 R N 2.354 122.733 120.500 -0.202 0.000 2.640 51 R HA -0.059 4.280 4.340 -0.001 0.000 0.270 51 R C -0.112 176.070 176.300 -0.196 0.000 1.024 51 R CA 0.317 56.197 56.100 -0.368 0.000 1.085 51 R CB -0.245 29.607 30.300 -0.746 0.000 0.963 51 R HN 0.518 nan 8.270 nan 0.000 0.426 52 W N 1.014 122.262 121.300 -0.086 0.000 3.750 52 W HA -0.238 4.421 4.660 -0.001 0.000 0.329 52 W C -0.231 176.089 176.519 -0.332 0.000 1.247 52 W CA 1.006 58.200 57.345 -0.252 0.000 0.698 52 W CB -2.874 26.476 29.460 -0.184 0.000 2.324 52 W HN 0.719 nan 8.180 nan 0.000 1.357 53 T N -3.076 111.511 114.554 0.055 0.000 2.927 53 T HA 0.691 5.040 4.350 -0.001 0.000 0.286 53 T C 0.783 175.594 174.700 0.186 0.000 1.040 53 T CA 0.022 62.162 62.100 0.067 0.000 1.010 53 T CB 2.089 70.993 68.868 0.059 0.000 1.177 53 T HN -0.105 nan 8.240 nan 0.000 0.546 54 N N -0.301 118.539 118.700 0.234 0.000 2.382 54 N HA 0.353 5.092 4.740 -0.001 0.000 0.200 54 N C 0.487 176.232 175.510 0.392 0.000 1.122 54 N CA -0.045 53.221 53.050 0.359 0.000 0.870 54 N CB 0.302 38.998 38.487 0.348 0.000 1.176 54 N HN 0.899 nan 8.380 nan 0.000 0.474 55 A N 1.465 124.482 122.820 0.329 0.000 2.537 55 A HA 0.005 4.324 4.320 -0.001 0.000 0.260 55 A C 0.396 177.950 177.584 -0.050 0.000 1.082 55 A CA 0.245 52.289 52.037 0.012 0.000 0.765 55 A CB 0.050 19.035 19.000 -0.024 0.000 1.019 55 A HN -0.025 nan 8.150 nan 0.000 0.507 56 K N 4.201 124.545 120.400 -0.094 0.000 2.083 56 K HA 0.200 4.519 4.320 -0.001 0.000 0.246 56 K C -0.563 175.995 176.600 -0.070 0.000 1.160 56 K CA 0.330 56.600 56.287 -0.027 0.000 1.060 56 K CB -0.743 31.776 32.500 0.032 0.000 1.417 56 K HN 0.688 nan 8.250 nan 0.000 0.329 57 L N 3.074 124.250 121.223 -0.079 0.000 2.375 57 L HA 0.383 4.723 4.340 -0.001 0.000 0.271 57 L C 0.635 177.486 176.870 -0.031 0.000 1.107 57 L CA -0.303 54.519 54.840 -0.031 0.000 0.806 57 L CB 0.843 42.909 42.059 0.012 0.000 1.146 57 L HN 0.505 nan 8.230 nan 0.000 0.447 58 E N 1.924 122.111 120.200 -0.021 0.000 2.401 58 E HA 0.351 4.701 4.350 -0.001 0.000 0.280 58 E C -1.275 175.284 176.600 -0.068 0.000 1.039 58 E CA -0.935 55.443 56.400 -0.037 0.000 0.814 58 E CB 1.490 31.183 29.700 -0.011 0.000 1.275 58 E HN 0.406 nan 8.360 nan 0.000 0.448 59 I N 2.063 122.570 120.570 -0.105 0.000 2.578 59 I HA 0.015 4.184 4.170 -0.001 0.000 0.286 59 I C 0.543 176.604 176.117 -0.093 0.000 1.126 59 I CA 0.651 61.871 61.300 -0.133 0.000 1.380 59 I CB 0.726 38.600 38.000 -0.210 0.000 1.408 59 I HN 0.478 nan 8.210 nan 0.000 0.532 60 T N 6.324 120.839 114.554 -0.065 0.000 2.884 60 T HA 0.165 4.514 4.350 -0.001 0.000 0.298 60 T C 1.152 175.883 174.700 0.052 0.000 0.998 60 T CA -0.325 61.768 62.100 -0.013 0.000 1.124 60 T CB 0.577 69.431 68.868 -0.023 0.000 0.931 60 T HN 0.576 nan 8.240 nan 0.000 0.531 61 K N 2.685 123.148 120.400 0.106 0.000 2.361 61 K HA 0.081 4.401 4.320 -0.001 0.000 0.196 61 K C 0.706 177.409 176.600 0.173 0.000 1.039 61 K CA 0.568 56.986 56.287 0.218 0.000 1.001 61 K CB 0.402 33.067 32.500 0.274 0.000 0.795 61 K HN 0.485 nan 8.250 nan 0.000 0.495 62 E N 1.232 121.498 120.200 0.111 0.000 2.496 62 E HA 0.157 4.506 4.350 -0.001 0.000 0.202 62 E C -1.002 175.639 176.600 0.070 0.000 1.021 62 E CA 0.042 56.494 56.400 0.087 0.000 1.015 62 E CB 0.557 30.300 29.700 0.072 0.000 1.102 62 E HN 0.168 nan 8.360 nan 0.000 0.452 63 E N 0.064 120.309 120.200 0.075 0.000 2.293 63 E HA 0.293 4.642 4.350 -0.001 0.000 0.270 63 E C -0.759 175.898 176.600 0.095 0.000 0.879 63 E CA -0.716 55.724 56.400 0.067 0.000 0.756 63 E CB 1.747 31.467 29.700 0.034 0.000 1.208 63 E HN -0.033 nan 8.360 nan 0.000 0.428 64 T N 3.345 117.963 114.554 0.107 0.000 2.871 64 T HA 0.045 4.394 4.350 -0.001 0.000 0.296 64 T C 1.152 175.964 174.700 0.186 0.000 0.998 64 T CA 0.350 62.525 62.100 0.126 0.000 1.162 64 T CB -0.001 68.925 68.868 0.096 0.000 0.947 64 T HN 0.572 nan 8.240 nan 0.000 0.536 65 L N 1.411 122.743 121.223 0.182 0.000 4.937 65 L HA -0.284 4.055 4.340 -0.001 0.000 0.422 65 L C 0.535 177.500 176.870 0.157 0.000 1.059 65 L CA 0.419 55.385 54.840 0.210 0.000 1.111 65 L CB -2.092 40.129 42.059 0.270 0.000 2.033 65 L HN 0.931 nan 8.230 nan 0.000 0.708 66 N N -1.932 116.830 118.700 0.104 0.000 2.688 66 N HA -0.126 4.613 4.740 -0.001 0.000 0.258 66 N C -2.179 173.271 175.510 -0.101 0.000 1.016 66 N CA 0.658 53.727 53.050 0.033 0.000 0.747 66 N CB -0.700 37.848 38.487 0.101 0.000 0.895 66 N HN 0.437 nan 8.380 nan 0.000 0.543 67 P HA 0.085 nan 4.420 nan 0.000 0.272 67 P C 0.290 177.392 177.300 -0.330 0.000 1.230 67 P CA -0.008 62.761 63.100 -0.550 0.000 0.788 67 P CB 0.834 31.763 31.700 -1.285 0.000 0.949 68 I N 2.653 123.046 120.570 -0.295 0.000 2.416 68 I HA 0.218 4.387 4.170 -0.001 0.000 0.288 68 I C 0.951 176.959 176.117 -0.182 0.000 1.051 68 I CA -0.114 61.076 61.300 -0.182 0.000 1.375 68 I CB -0.079 37.847 38.000 -0.123 0.000 1.407 68 I HN 0.292 nan 8.210 nan 0.000 0.516 69 I N 2.659 123.179 120.570 -0.083 0.000 3.239 69 I HA 0.519 4.688 4.170 -0.001 0.000 0.314 69 I C -0.785 175.365 176.117 0.054 0.000 1.126 69 I CA -1.120 60.177 61.300 -0.005 0.000 0.973 69 I CB 1.859 39.836 38.000 -0.039 0.000 1.252 69 I HN 0.470 nan 8.210 nan 0.000 0.463 70 Q N 1.864 121.712 119.800 0.080 0.000 2.267 70 Q HA 0.190 4.529 4.340 -0.001 0.000 0.255 70 Q C -0.788 175.188 176.000 -0.041 0.000 0.923 70 Q CA -0.394 55.401 55.803 -0.014 0.000 0.925 70 Q CB 1.127 29.816 28.738 -0.082 0.000 1.195 70 Q HN 0.650 nan 8.270 nan 0.000 0.417 71 D N 1.643 122.010 120.400 -0.056 0.000 2.368 71 D HA 0.163 4.802 4.640 -0.001 0.000 0.240 71 D C -0.842 175.423 176.300 -0.059 0.000 1.169 71 D CA 0.376 54.354 54.000 -0.037 0.000 0.906 71 D CB 0.867 41.658 40.800 -0.016 0.000 1.187 71 D HN 0.620 nan 8.370 nan 0.000 0.435 72 T N -0.244 114.292 114.554 -0.030 0.000 2.906 72 T HA 0.679 5.028 4.350 -0.001 0.000 0.295 72 T C -0.788 173.906 174.700 -0.011 0.000 1.075 72 T CA -1.118 60.967 62.100 -0.026 0.000 1.005 72 T CB 1.871 70.733 68.868 -0.011 0.000 1.136 72 T HN 0.132 nan 8.240 nan 0.000 0.498 73 K N 1.339 121.736 120.400 -0.005 0.000 2.541 73 K HA 0.395 4.714 4.320 -0.001 0.000 0.250 73 K C -0.537 176.067 176.600 0.007 0.000 0.950 73 K CA -0.792 55.495 56.287 -0.001 0.000 0.805 73 K CB 1.735 34.232 32.500 -0.006 0.000 1.166 73 K HN 0.886 nan 8.250 nan 0.000 0.430 74 K N 1.049 121.453 120.400 0.007 0.000 3.077 74 K HA -0.265 4.054 4.320 -0.001 0.000 0.264 74 K C 0.607 177.217 176.600 0.016 0.000 1.008 74 K CA 0.803 57.096 56.287 0.011 0.000 0.740 74 K CB -1.626 30.880 32.500 0.010 0.000 1.273 74 K HN 1.152 nan 8.250 nan 0.000 0.477 75 G N -1.937 106.872 108.800 0.015 0.000 2.189 75 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.267 75 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.267 75 G C 0.095 175.010 174.900 0.024 0.000 0.975 75 G CA 1.086 46.197 45.100 0.019 0.000 0.644 75 G HN 0.811 nan 8.290 nan 0.000 0.537 76 K N 0.279 120.693 120.400 0.024 0.000 2.207 76 K HA 0.863 5.182 4.320 -0.001 0.000 0.255 76 K C 0.471 177.081 176.600 0.018 0.000 0.941 76 K CA -0.584 55.725 56.287 0.037 0.000 0.825 76 K CB 0.977 33.510 32.500 0.054 0.000 1.119 76 K HN 0.690 nan 8.250 nan 0.000 0.430 77 L N 1.988 123.222 121.223 0.017 0.000 2.559 77 L HA 0.137 4.476 4.340 -0.001 0.000 0.282 77 L C 1.120 177.903 176.870 -0.146 0.000 1.232 77 L CA 0.021 54.808 54.840 -0.089 0.000 0.885 77 L CB 0.590 42.600 42.059 -0.082 0.000 1.131 77 L HN 0.803 nan 8.230 nan 0.000 0.498 78 R N 3.111 123.444 120.500 -0.278 0.000 2.294 78 R HA 0.486 4.825 4.340 -0.001 0.000 0.319 78 R C -1.587 174.469 176.300 -0.406 0.000 0.984 78 R CA -0.461 55.518 56.100 -0.201 0.000 0.861 78 R CB 0.732 30.978 30.300 -0.091 0.000 1.104 78 R HN 0.316 nan 8.270 nan 0.000 0.451 79 F N 3.589 123.572 119.950 0.056 0.000 2.518 79 F HA 0.300 4.826 4.527 -0.001 0.000 0.323 79 F C -0.123 175.727 175.800 0.082 0.000 1.129 79 F CA -0.902 57.145 58.000 0.079 0.000 0.920 79 F CB 2.053 41.095 39.000 0.070 0.000 1.160 79 F HN 0.116 nan 8.300 nan 0.000 0.440 80 V N 4.948 125.037 119.914 0.291 0.000 2.572 80 V HA 0.249 4.368 4.120 -0.001 0.000 0.291 80 V C 0.496 176.687 176.094 0.162 0.000 1.039 80 V CA -0.745 61.670 62.300 0.191 0.000 1.055 80 V CB 0.188 32.150 31.823 0.232 0.000 0.969 80 V HN 0.530 nan 8.190 nan 0.000 0.482 81 R N 3.288 123.810 120.500 0.035 0.000 2.679 81 R HA 0.224 4.564 4.340 -0.001 0.000 0.269 81 R C -0.016 176.362 176.300 0.131 0.000 1.076 81 R CA -0.510 55.625 56.100 0.058 0.000 1.160 81 R CB -0.083 30.080 30.300 -0.229 0.000 1.054 81 R HN 0.604 nan 8.270 nan 0.000 0.507 82 N N 0.639 119.525 118.700 0.310 0.000 2.430 82 N HA 0.108 4.848 4.740 -0.001 0.000 0.265 82 N C -0.726 175.098 175.510 0.523 0.000 1.100 82 N CA 0.015 53.301 53.050 0.394 0.000 0.961 82 N CB 0.716 39.387 38.487 0.308 0.000 1.075 82 N HN 0.359 nan 8.380 nan 0.000 0.478 83 C N 3.444 122.979 119.300 0.391 0.000 2.293 83 C HA 0.310 4.769 4.460 -0.001 0.000 0.323 83 C C 0.569 175.662 174.990 0.172 0.000 1.240 83 C CA -1.221 57.935 59.018 0.230 0.000 1.497 83 C CB -1.124 26.630 27.740 0.023 0.000 2.171 83 C HN 0.650 nan 8.230 nan 0.000 0.465 84 F N 6.741 126.397 119.950 -0.489 0.000 2.629 84 F HA 0.204 4.730 4.527 -0.001 0.000 0.377 84 F C -1.148 174.301 175.800 -0.585 0.000 1.101 84 F CA -0.935 56.470 58.000 -0.992 0.000 1.301 84 F CB 0.870 38.728 39.000 -1.903 0.000 1.062 84 F HN 0.472 nan 8.300 nan 0.000 0.583 85 P HA 0.049 nan 4.420 nan 0.000 0.254 85 P C -0.846 176.259 177.300 -0.325 0.000 1.494 85 P CA 0.226 62.391 63.100 -1.559 0.000 0.961 85 P CB -0.139 30.594 31.700 -1.611 0.000 1.493 86 H N 0.107 119.327 119.070 0.249 0.000 2.505 86 H HA 0.240 4.795 4.556 -0.001 0.000 0.351 86 H C -0.210 175.421 175.328 0.505 0.000 1.151 86 H CA -0.052 56.230 56.048 0.391 0.000 1.339 86 H CB 1.062 31.060 29.762 0.393 0.000 1.483 86 H HN 0.221 nan 8.280 nan 0.000 0.558 87 H N 0.868 120.156 119.070 0.363 0.000 2.718 87 H HA 0.317 4.872 4.556 -0.001 0.000 0.295 87 H C 0.704 176.230 175.328 0.329 0.000 1.051 87 H CA 0.056 56.193 56.048 0.148 0.000 1.260 87 H CB 0.026 29.720 29.762 -0.114 0.000 1.403 87 H HN 1.011 nan 8.280 nan 0.000 0.488 88 G N 3.187 112.154 108.800 0.279 0.000 2.566 88 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.280 88 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.280 88 G C -0.801 174.286 174.900 0.312 0.000 1.225 88 G CA 0.171 45.421 45.100 0.250 0.000 0.966 88 G HN 0.613 nan 8.290 nan 0.000 0.560 89 Y N 1.013 121.338 120.300 0.041 0.000 2.359 89 Y HA 0.419 4.968 4.550 -0.001 0.000 0.330 89 Y C 1.916 177.550 175.900 -0.443 0.000 1.143 89 Y CA 0.450 58.338 58.100 -0.352 0.000 1.318 89 Y CB 0.769 39.017 38.460 -0.355 0.000 1.234 89 Y HN 0.593 nan 8.280 nan 0.000 0.522 90 I N -0.614 119.510 120.570 -0.744 0.000 3.875 90 I HA 0.276 4.445 4.170 -0.001 0.000 0.329 90 I C -0.623 174.959 176.117 -0.893 0.000 1.295 90 I CA 0.054 60.936 61.300 -0.697 0.000 1.129 90 I CB -0.290 37.286 38.000 -0.707 0.000 1.008 90 I HN 0.499 nan 8.210 nan 0.000 0.413 91 H N -0.730 118.129 119.070 -0.352 0.000 2.985 91 H HA 0.450 5.005 4.556 -0.001 0.000 0.360 91 H C -0.725 174.467 175.328 -0.227 0.000 1.221 91 H CA -1.035 54.850 56.048 -0.272 0.000 1.121 91 H CB 0.390 30.043 29.762 -0.182 0.000 1.854 91 H HN -0.067 nan 8.280 nan 0.000 0.551 92 N N 1.392 120.032 118.700 -0.100 0.000 2.416 92 N HA -0.002 4.737 4.740 -0.001 0.000 0.265 92 N C -1.081 174.372 175.510 -0.096 0.000 1.195 92 N CA 0.214 53.185 53.050 -0.131 0.000 0.943 92 N CB 0.176 38.568 38.487 -0.159 0.000 1.115 92 N HN 0.455 nan 8.380 nan 0.000 0.481 93 Y N 1.366 121.522 120.300 -0.240 0.000 2.361 93 Y HA 0.592 5.141 4.550 -0.001 0.000 0.332 93 Y C 0.772 176.510 175.900 -0.270 0.000 1.101 93 Y CA 0.040 57.992 58.100 -0.245 0.000 1.137 93 Y CB 1.045 39.328 38.460 -0.295 0.000 1.207 93 Y HN 0.573 nan 8.280 nan 0.000 0.463 94 G N 1.719 110.101 108.800 -0.697 0.000 2.604 94 G HA2 0.687 4.646 3.960 -0.001 0.000 0.242 94 G HA3 0.687 4.646 3.960 -0.001 0.000 0.242 94 G C -1.973 172.550 174.900 -0.627 0.000 1.208 94 G CA -0.285 44.518 45.100 -0.496 0.000 0.912 94 G HN 1.016 nan 8.290 nan 0.000 0.502 95 A N -1.438 121.097 122.820 -0.475 0.000 2.602 95 A HA 0.755 5.074 4.320 -0.001 0.000 0.290 95 A C -2.062 175.314 177.584 -0.346 0.000 1.114 95 A CA -0.577 51.181 52.037 -0.465 0.000 0.683 95 A CB 1.227 20.030 19.000 -0.329 0.000 1.281 95 A HN 0.776 nan 8.150 nan 0.000 0.416 96 F N 1.671 121.455 119.950 -0.277 0.000 2.410 96 F HA 0.532 5.058 4.527 -0.001 0.000 0.349 96 F C -1.830 173.822 175.800 -0.247 0.000 1.117 96 F CA -2.535 55.305 58.000 -0.267 0.000 1.104 96 F CB 1.383 40.196 39.000 -0.311 0.000 1.122 96 F HN 0.270 nan 8.300 nan 0.000 0.483 97 P HA 0.071 nan 4.420 nan 0.000 0.276 97 P C -0.875 176.276 177.300 -0.249 0.000 1.261 97 P CA -0.075 62.949 63.100 -0.126 0.000 0.800 97 P CB 0.715 32.333 31.700 -0.136 0.000 1.066 98 Q N -2.508 117.019 119.800 -0.454 0.000 2.487 98 Q HA -0.134 4.205 4.340 -0.001 0.000 0.279 98 Q C -0.211 175.489 176.000 -0.501 0.000 1.228 98 Q CA 0.996 55.981 55.803 -1.363 0.000 0.873 98 Q CB -2.617 25.372 28.738 -1.249 0.000 1.260 98 Q HN 0.804 nan 8.270 nan 0.000 0.471 99 T N -3.618 110.947 114.554 0.018 0.000 2.896 99 T HA 0.723 5.072 4.350 -0.001 0.000 0.297 99 T C -1.483 173.602 174.700 0.642 0.000 1.108 99 T CA -0.797 61.504 62.100 0.335 0.000 1.004 99 T CB 2.392 71.370 68.868 0.184 0.000 1.159 99 T HN 0.316 nan 8.240 nan 0.000 0.499 100 W N 1.297 122.817 121.300 0.367 0.000 3.405 100 W HA 0.454 5.113 4.660 -0.001 0.000 0.329 100 W C -1.417 175.273 176.519 0.285 0.000 1.142 100 W CA -0.780 56.789 57.345 0.373 0.000 1.235 100 W CB 1.674 31.403 29.460 0.448 0.000 1.341 100 W HN 0.707 nan 8.180 nan 0.000 0.481 101 E N 3.890 124.061 120.200 -0.048 0.000 1.941 101 E HA 0.013 4.362 4.350 -0.001 0.000 0.275 101 E C -0.292 175.976 176.600 -0.553 0.000 1.113 101 E CA -0.086 56.252 56.400 -0.103 0.000 0.878 101 E CB 0.616 30.288 29.700 -0.046 0.000 1.070 101 E HN 0.291 nan 8.360 nan 0.000 0.399 102 D N 4.604 124.724 120.400 -0.468 0.000 2.479 102 D HA -0.052 4.587 4.640 -0.001 0.000 0.257 102 D C -1.413 174.689 176.300 -0.331 0.000 1.230 102 D CA -1.265 52.304 54.000 -0.718 0.000 0.912 102 D CB 0.992 41.643 40.800 -0.249 0.000 1.130 102 D HN 0.162 nan 8.370 nan 0.000 0.515 103 P HA -0.010 nan 4.420 nan 0.000 0.240 103 P C 0.534 177.797 177.300 -0.062 0.000 1.190 103 P CA 0.252 63.242 63.100 -0.184 0.000 0.781 103 P CB 0.519 32.151 31.700 -0.114 0.000 0.931 104 N N -0.235 118.437 118.700 -0.046 0.000 2.467 104 N HA 0.035 4.774 4.740 -0.001 0.000 0.184 104 N C 0.359 175.892 175.510 0.039 0.000 1.106 104 N CA 0.344 53.412 53.050 0.031 0.000 0.892 104 N CB 0.665 39.204 38.487 0.087 0.000 0.969 104 N HN 0.120 nan 8.380 nan 0.000 0.454 105 V N 0.007 119.954 119.914 0.054 0.000 2.789 105 V HA 0.295 4.414 4.120 -0.001 0.000 0.311 105 V C -0.703 175.498 176.094 0.179 0.000 1.073 105 V CA -0.829 61.516 62.300 0.076 0.000 0.921 105 V CB 2.246 34.084 31.823 0.026 0.000 1.009 105 V HN -0.014 nan 8.190 nan 0.000 0.426 106 S N 5.389 121.168 115.700 0.132 0.000 2.422 106 S HA 0.366 4.835 4.470 -0.001 0.000 0.283 106 S C -0.016 174.723 174.600 0.231 0.000 1.163 106 S CA -0.356 57.934 58.200 0.150 0.000 1.054 106 S CB -0.373 62.868 63.200 0.068 0.000 0.967 106 S HN 0.825 nan 8.310 nan 0.000 0.499 107 H N 6.583 125.666 119.070 0.021 0.000 2.975 107 H HA 0.086 4.641 4.556 -0.001 0.000 0.303 107 H C -1.287 174.088 175.328 0.080 0.000 1.023 107 H CA -1.812 54.279 56.048 0.072 0.000 1.473 107 H CB 0.700 30.534 29.762 0.120 0.000 1.498 107 H HN 0.588 nan 8.280 nan 0.000 0.549 108 P HA -0.270 nan 4.420 nan 0.000 0.214 108 P C 1.302 178.716 177.300 0.190 0.000 1.163 108 P CA 1.439 64.632 63.100 0.154 0.000 0.889 108 P CB 0.289 32.064 31.700 0.124 0.000 0.790 109 E N -0.018 120.354 120.200 0.287 0.000 2.265 109 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 109 E C 1.428 178.150 176.600 0.203 0.000 0.996 109 E CA 2.002 58.637 56.400 0.391 0.000 0.832 109 E CB -1.479 28.642 29.700 0.701 0.000 0.756 109 E HN 0.418 nan 8.360 nan 0.000 0.491 110 T N -2.738 111.867 114.554 0.085 0.000 2.975 110 T HA 0.281 4.630 4.350 -0.001 0.000 0.257 110 T C 0.545 175.194 174.700 -0.085 0.000 1.003 110 T CA -0.074 61.948 62.100 -0.130 0.000 0.932 110 T CB 0.116 68.817 68.868 -0.279 0.000 1.087 110 T HN 0.002 nan 8.240 nan 0.000 0.512 111 K N 0.930 121.334 120.400 0.007 0.000 3.096 111 K HA -0.051 4.269 4.320 -0.001 0.000 0.266 111 K C -0.253 176.325 176.600 -0.037 0.000 1.043 111 K CA 0.576 56.865 56.287 0.003 0.000 0.758 111 K CB -1.821 30.675 32.500 -0.007 0.000 1.260 111 K HN 0.871 nan 8.250 nan 0.000 0.481 112 A N -0.959 121.829 122.820 -0.054 0.000 2.604 112 A HA 0.644 4.963 4.320 -0.001 0.000 0.295 112 A C -0.230 177.257 177.584 -0.161 0.000 1.067 112 A CA -0.491 51.480 52.037 -0.111 0.000 0.683 112 A CB 1.133 20.029 19.000 -0.175 0.000 1.281 112 A HN 0.510 nan 8.150 nan 0.000 0.407 113 V N 0.265 120.090 119.914 -0.148 0.000 3.051 113 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 113 V C 0.964 176.810 176.094 -0.412 0.000 1.083 113 V CA 0.118 62.311 62.300 -0.177 0.000 1.104 113 V CB 0.348 32.118 31.823 -0.087 0.000 1.027 113 V HN 1.658 nan 8.190 nan 0.000 0.483 114 G N 1.235 109.740 108.800 -0.492 0.000 2.636 114 G HA2 0.245 4.204 3.960 -0.001 0.000 0.246 114 G HA3 0.245 4.204 3.960 -0.001 0.000 0.246 114 G C 0.435 175.176 174.900 -0.265 0.000 1.216 114 G CA 0.302 45.118 45.100 -0.474 0.000 0.854 114 G HN 1.123 nan 8.290 nan 0.000 0.572 115 D N -0.735 119.548 120.400 -0.195 0.000 2.325 115 D HA -0.042 4.597 4.640 -0.001 0.000 0.234 115 D C 0.886 177.160 176.300 -0.043 0.000 1.122 115 D CA -0.389 53.548 54.000 -0.105 0.000 0.850 115 D CB -0.362 40.395 40.800 -0.071 0.000 0.921 115 D HN 0.349 nan 8.370 nan 0.000 0.513 116 N N 0.666 119.300 118.700 -0.110 0.000 2.741 116 N HA -0.231 4.509 4.740 -0.001 0.000 0.251 116 N C -1.011 174.701 175.510 0.337 0.000 1.112 116 N CA 1.469 54.552 53.050 0.056 0.000 0.750 116 N CB -0.910 37.689 38.487 0.187 0.000 1.119 116 N HN 0.827 nan 8.380 nan 0.000 0.561 117 E N -2.403 117.924 120.200 0.212 0.000 2.446 117 E HA 0.642 4.991 4.350 -0.001 0.000 0.276 117 E C -3.056 173.668 176.600 0.207 0.000 0.969 117 E CA -2.223 54.333 56.400 0.259 0.000 0.800 117 E CB 1.523 31.274 29.700 0.085 0.000 1.341 117 E HN -0.111 nan 8.360 nan 0.000 0.460 118 P HA -0.020 nan 4.420 nan 0.000 0.267 118 P C -0.072 177.227 177.300 -0.002 0.000 1.201 118 P CA 0.005 63.115 63.100 0.017 0.000 0.775 118 P CB 0.369 31.904 31.700 -0.276 0.000 0.854 119 I N 1.932 122.522 120.570 0.033 0.000 2.872 119 I HA -0.049 4.120 4.170 -0.001 0.000 0.291 119 I C 0.179 176.180 176.117 -0.193 0.000 1.216 119 I CA 0.389 61.678 61.300 -0.019 0.000 1.424 119 I CB 0.320 38.331 38.000 0.018 0.000 1.351 119 I HN 0.250 nan 8.210 nan 0.000 0.592 120 D N 6.476 126.740 120.400 -0.226 0.000 2.210 120 D HA 0.383 5.022 4.640 -0.001 0.000 0.249 120 D C -0.728 175.202 176.300 -0.617 0.000 1.062 120 D CA -0.051 53.697 54.000 -0.420 0.000 0.891 120 D CB 1.906 42.539 40.800 -0.279 0.000 1.186 120 D HN 0.147 nan 8.370 nan 0.000 0.432 121 V N 2.422 121.826 119.914 -0.849 0.000 2.588 121 V HA 0.343 4.463 4.120 -0.001 0.000 0.304 121 V C -0.116 175.537 176.094 -0.734 0.000 1.042 121 V CA -0.829 60.958 62.300 -0.854 0.000 0.877 121 V CB 1.798 32.949 31.823 -1.119 0.000 0.996 121 V HN 0.320 nan 8.190 nan 0.000 0.425 122 L N 3.988 124.881 121.223 -0.551 0.000 2.277 122 L HA 0.564 4.903 4.340 -0.001 0.000 0.284 122 L C 0.122 176.782 176.870 -0.349 0.000 1.028 122 L CA -0.233 54.329 54.840 -0.463 0.000 0.835 122 L CB 1.340 43.022 42.059 -0.630 0.000 1.215 122 L HN 0.601 nan 8.230 nan 0.000 0.425 123 E N 4.881 124.925 120.200 -0.259 0.000 2.081 123 E HA 0.146 4.495 4.350 -0.001 0.000 0.281 123 E C 0.627 177.135 176.600 -0.153 0.000 0.986 123 E CA -0.326 55.954 56.400 -0.200 0.000 0.796 123 E CB 1.656 31.246 29.700 -0.182 0.000 1.085 123 E HN 0.722 nan 8.360 nan 0.000 0.398 124 I N 1.701 122.155 120.570 -0.193 0.000 3.735 124 I HA 0.284 4.453 4.170 -0.001 0.000 0.310 124 I C 0.836 176.853 176.117 -0.166 0.000 1.270 124 I CA -0.322 60.837 61.300 -0.234 0.000 1.207 124 I CB -0.078 37.623 38.000 -0.500 0.000 1.013 124 I HN 0.282 nan 8.210 nan 0.000 0.452 125 G N 2.310 111.057 108.800 -0.087 0.000 2.732 125 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.244 125 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.244 125 G C 0.858 175.786 174.900 0.047 0.000 1.226 125 G CA 0.342 45.453 45.100 0.018 0.000 0.860 125 G HN 0.683 nan 8.290 nan 0.000 0.583 126 E N -0.778 119.477 120.200 0.091 0.000 2.072 126 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 126 E C 0.745 177.360 176.600 0.026 0.000 0.982 126 E CA 1.004 57.451 56.400 0.077 0.000 0.803 126 E CB -0.329 29.425 29.700 0.090 0.000 0.755 126 E HN 0.297 nan 8.360 nan 0.000 0.453 127 T N 1.967 116.533 114.554 0.021 0.000 2.901 127 T HA 0.273 4.622 4.350 -0.001 0.000 0.301 127 T C 0.335 175.021 174.700 -0.024 0.000 1.012 127 T CA -0.345 61.766 62.100 0.018 0.000 1.135 127 T CB 0.876 69.764 68.868 0.034 0.000 0.936 127 T HN 0.097 nan 8.240 nan 0.000 0.539 128 I N 2.760 123.324 120.570 -0.008 0.000 2.416 128 I HA 0.360 4.529 4.170 -0.001 0.000 0.288 128 I C 0.986 177.110 176.117 0.013 0.000 1.051 128 I CA -0.575 60.701 61.300 -0.039 0.000 1.375 128 I CB 0.659 38.666 38.000 0.012 0.000 1.407 128 I HN 0.692 nan 8.210 nan 0.000 0.516 129 A N 6.992 129.792 122.820 -0.033 0.000 2.249 129 A HA 0.584 4.903 4.320 -0.001 0.000 0.281 129 A C -0.782 176.832 177.584 0.050 0.000 1.127 129 A CA -0.092 51.925 52.037 -0.033 0.000 0.833 129 A CB 0.469 19.376 19.000 -0.154 0.000 1.140 129 A HN 0.694 nan 8.150 nan 0.000 0.502 130 Y N -2.764 117.525 120.300 -0.019 0.000 2.536 130 Y HA 0.665 5.214 4.550 -0.002 0.000 0.347 130 Y C 0.036 175.932 175.900 -0.006 0.000 1.000 130 Y CA -1.025 57.074 58.100 -0.002 0.000 1.051 130 Y CB 0.356 38.827 38.460 0.018 0.000 1.259 130 Y HN 0.458 nan 8.280 nan 0.000 0.468 131 T N 2.399 117.042 114.554 0.147 0.000 2.902 131 T HA 0.382 4.732 4.350 -0.001 0.000 0.301 131 T C 1.129 175.885 174.700 0.093 0.000 1.012 131 T CA 1.575 63.717 62.100 0.070 0.000 1.151 131 T CB 0.167 69.123 68.868 0.147 0.000 0.946 131 T HN 1.483 nan 8.240 nan 0.000 0.542 132 G N 2.541 111.318 108.800 -0.038 0.000 2.217 132 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 132 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 132 G C 0.170 175.007 174.900 -0.106 0.000 0.990 132 G CA 0.205 45.291 45.100 -0.023 0.000 0.627 132 G HN 0.813 nan 8.290 nan 0.000 0.522 133 Q N 0.548 120.117 119.800 -0.385 0.000 2.337 133 Q HA 0.447 4.786 4.340 -0.001 0.000 0.270 133 Q C -0.297 175.516 176.000 -0.312 0.000 1.002 133 Q CA 0.013 55.453 55.803 -0.605 0.000 0.888 133 Q CB 0.843 28.756 28.738 -1.374 0.000 1.222 133 Q HN 0.300 nan 8.270 nan 0.000 0.400 134 V N 5.817 125.624 119.914 -0.179 0.000 2.293 134 V HA 0.283 4.402 4.120 -0.001 0.000 0.275 134 V C -0.461 175.600 176.094 -0.056 0.000 1.021 134 V CA -0.544 61.671 62.300 -0.142 0.000 0.815 134 V CB 0.863 32.562 31.823 -0.206 0.000 1.025 134 V HN 0.754 nan 8.190 nan 0.000 0.448 135 K N 3.350 123.707 120.400 -0.071 0.000 2.221 135 K HA 0.848 5.167 4.320 -0.001 0.000 0.243 135 K C -0.982 175.626 176.600 0.012 0.000 0.968 135 K CA -1.127 55.145 56.287 -0.025 0.000 0.846 135 K CB 1.745 34.211 32.500 -0.057 0.000 1.141 135 K HN 0.257 nan 8.250 nan 0.000 0.434 136 Q N 1.113 120.930 119.800 0.028 0.000 2.278 136 Q HA 0.372 4.711 4.340 -0.001 0.000 0.257 136 Q C -0.621 175.411 176.000 0.052 0.000 0.928 136 Q CA -0.692 55.136 55.803 0.042 0.000 0.932 136 Q CB 1.786 30.539 28.738 0.025 0.000 1.221 136 Q HN 0.574 nan 8.270 nan 0.000 0.434 137 V N -0.714 119.262 119.914 0.104 0.000 3.074 137 V HA 0.806 4.925 4.120 -0.001 0.000 0.314 137 V C -1.190 175.014 176.094 0.183 0.000 1.117 137 V CA -1.165 61.207 62.300 0.119 0.000 1.014 137 V CB 2.316 34.215 31.823 0.126 0.000 1.057 137 V HN 0.745 nan 8.190 nan 0.000 0.438 138 K N 2.546 123.033 120.400 0.145 0.000 2.270 138 K HA 0.872 5.191 4.320 -0.001 0.000 0.255 138 K C -0.377 176.320 176.600 0.162 0.000 0.936 138 K CA -0.291 56.101 56.287 0.176 0.000 0.809 138 K CB 2.219 34.773 32.500 0.089 0.000 1.131 138 K HN 1.243 nan 8.250 nan 0.000 0.427 139 A N 3.538 126.485 122.820 0.210 0.000 2.354 139 A HA 0.401 4.720 4.320 -0.001 0.000 0.269 139 A C 0.499 178.122 177.584 0.065 0.000 1.109 139 A CA -0.705 51.391 52.037 0.098 0.000 0.800 139 A CB 0.030 19.056 19.000 0.044 0.000 1.045 139 A HN 0.869 nan 8.150 nan 0.000 0.489 140 L N 1.487 122.721 121.223 0.019 0.000 2.840 140 L HA 0.466 4.805 4.340 -0.001 0.000 0.249 140 L C 1.004 177.882 176.870 0.013 0.000 1.119 140 L CA 0.534 55.386 54.840 0.019 0.000 0.930 140 L CB 0.306 42.366 42.059 0.001 0.000 1.295 140 L HN 0.886 nan 8.230 nan 0.000 0.534 141 G N -0.002 108.796 108.800 -0.004 0.000 2.342 141 G HA2 0.542 4.501 3.960 -0.001 0.000 0.297 141 G HA3 0.542 4.501 3.960 -0.001 0.000 0.297 141 G C -2.219 172.677 174.900 -0.007 0.000 1.313 141 G CA -0.348 44.752 45.100 0.000 0.000 0.830 141 G HN -0.137 nan 8.290 nan 0.000 0.506 142 I N -0.617 119.966 120.570 0.021 0.000 2.842 142 I HA 0.638 4.807 4.170 -0.001 0.000 0.297 142 I C -1.254 174.973 176.117 0.182 0.000 1.380 142 I CA -1.071 60.280 61.300 0.085 0.000 1.018 142 I CB 2.165 40.219 38.000 0.090 0.000 1.311 142 I HN 0.575 nan 8.210 nan 0.000 0.439 143 M N 6.022 125.775 119.600 0.255 0.000 2.321 143 M HA 0.536 5.015 4.480 -0.001 0.000 0.315 143 M C -0.353 176.140 176.300 0.321 0.000 1.052 143 M CA -0.644 54.827 55.300 0.285 0.000 0.936 143 M CB 2.087 34.796 32.600 0.182 0.000 1.639 143 M HN 0.608 nan 8.290 nan 0.000 0.433 144 A N 3.737 126.622 122.820 0.109 0.000 2.807 144 A HA 0.461 4.780 4.320 -0.001 0.000 0.307 144 A C -0.687 176.584 177.584 -0.521 0.000 1.532 144 A CA -0.422 51.221 52.037 -0.656 0.000 1.215 144 A CB -0.437 17.888 19.000 -1.124 0.000 1.127 144 A HN 0.743 nan 8.150 nan 0.000 0.543 145 L N 2.784 123.652 121.223 -0.591 0.000 2.326 145 L HA 0.510 4.850 4.340 -0.001 0.000 0.278 145 L C -0.475 175.989 176.870 -0.676 0.000 1.092 145 L CA -0.015 54.276 54.840 -0.915 0.000 0.810 145 L CB 0.882 42.446 42.059 -0.825 0.000 1.153 145 L HN 0.539 nan 8.230 nan 0.000 0.439 146 L N 4.984 125.837 121.223 -0.617 0.000 2.335 146 L HA 0.338 4.677 4.340 -0.001 0.000 0.268 146 L C -0.764 175.918 176.870 -0.314 0.000 1.037 146 L CA -0.412 54.179 54.840 -0.414 0.000 0.895 146 L CB 0.868 42.720 42.059 -0.346 0.000 1.266 146 L HN 0.602 nan 8.230 nan 0.000 0.439 147 D N 4.400 124.652 120.400 -0.246 0.000 2.339 147 D HA 0.088 4.727 4.640 -0.001 0.000 0.241 147 D C 0.240 176.469 176.300 -0.118 0.000 1.183 147 D CA 0.056 53.975 54.000 -0.135 0.000 0.859 147 D CB 0.550 41.321 40.800 -0.048 0.000 1.067 147 D HN 0.463 nan 8.370 nan 0.000 0.484 148 E N 2.478 122.610 120.200 -0.114 0.000 2.228 148 E HA -0.237 4.112 4.350 -0.001 0.000 0.213 148 E C 0.810 177.346 176.600 -0.106 0.000 1.282 148 E CA 0.496 56.834 56.400 -0.103 0.000 0.707 148 E CB -1.429 28.218 29.700 -0.088 0.000 1.150 148 E HN 0.905 nan 8.360 nan 0.000 0.362 149 G N 0.243 108.966 108.800 -0.127 0.000 2.168 149 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.257 149 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.257 149 G C -0.080 174.730 174.900 -0.150 0.000 0.997 149 G CA 0.889 45.910 45.100 -0.130 0.000 0.708 149 G HN 0.433 nan 8.290 nan 0.000 0.520 150 E N -0.084 120.011 120.200 -0.175 0.000 2.266 150 E HA 0.429 4.778 4.350 -0.001 0.000 0.268 150 E C -0.324 176.111 176.600 -0.276 0.000 0.879 150 E CA -0.746 55.532 56.400 -0.203 0.000 0.762 150 E CB 1.318 30.924 29.700 -0.156 0.000 1.199 150 E HN 0.059 nan 8.360 nan 0.000 0.422 151 T N 2.073 116.416 114.554 -0.353 0.000 2.792 151 T HA 0.002 4.351 4.350 -0.001 0.000 0.286 151 T C -0.323 174.170 174.700 -0.344 0.000 0.970 151 T CA 0.659 62.492 62.100 -0.446 0.000 1.187 151 T CB -0.173 68.355 68.868 -0.566 0.000 0.915 151 T HN 0.326 nan 8.240 nan 0.000 0.529 152 D N 3.472 123.643 120.400 -0.382 0.000 2.656 152 D HA 0.210 4.849 4.640 -0.001 0.000 0.303 152 D C -0.702 175.470 176.300 -0.213 0.000 1.199 152 D CA -0.667 53.196 54.000 -0.228 0.000 0.797 152 D CB 0.115 40.797 40.800 -0.197 0.000 1.170 152 D HN 0.488 nan 8.370 nan 0.000 0.509 153 W N 2.372 123.594 121.300 -0.129 0.000 2.314 153 W HA 0.124 4.783 4.660 -0.001 0.000 0.339 153 W C 0.826 177.235 176.519 -0.183 0.000 1.293 153 W CA -0.134 57.146 57.345 -0.108 0.000 1.288 153 W CB 0.669 30.110 29.460 -0.032 0.000 1.186 153 W HN -0.127 nan 8.180 nan 0.000 0.566 154 K N 3.621 124.055 120.400 0.056 0.000 2.394 154 K HA 0.383 4.702 4.320 -0.001 0.000 0.260 154 K C -0.851 175.678 176.600 -0.119 0.000 0.967 154 K CA -0.941 55.248 56.287 -0.163 0.000 0.855 154 K CB 1.289 33.572 32.500 -0.361 0.000 1.101 154 K HN 0.178 nan 8.250 nan 0.000 0.433 155 V N 4.327 124.106 119.914 -0.225 0.000 2.530 155 V HA 0.231 4.351 4.120 -0.001 0.000 0.282 155 V C 0.595 176.531 176.094 -0.263 0.000 1.048 155 V CA -0.674 61.496 62.300 -0.217 0.000 0.997 155 V CB 0.911 32.555 31.823 -0.299 0.000 0.987 155 V HN 0.503 nan 8.190 nan 0.000 0.477 156 I N 4.827 125.289 120.570 -0.180 0.000 2.291 156 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 156 I C 0.482 176.503 176.117 -0.159 0.000 1.064 156 I CA 0.251 61.435 61.300 -0.193 0.000 1.269 156 I CB 0.477 38.395 38.000 -0.137 0.000 1.418 156 I HN 0.719 nan 8.210 nan 0.000 0.485 157 A N 7.003 129.707 122.820 -0.192 0.000 2.387 157 A HA 0.921 5.240 4.320 -0.001 0.000 0.303 157 A C -1.018 176.489 177.584 -0.128 0.000 1.145 157 A CA -0.589 51.377 52.037 -0.119 0.000 0.801 157 A CB 2.330 21.273 19.000 -0.095 0.000 1.342 157 A HN 0.578 nan 8.150 nan 0.000 0.440 158 I N 0.179 120.710 120.570 -0.065 0.000 2.607 158 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 158 I C -0.890 175.217 176.117 -0.018 0.000 1.129 158 I CA -0.295 60.967 61.300 -0.064 0.000 1.042 158 I CB 1.869 39.835 38.000 -0.056 0.000 1.242 158 I HN 0.699 nan 8.210 nan 0.000 0.421 159 D N 6.467 126.854 120.400 -0.022 0.000 2.533 159 D HA -0.014 4.625 4.640 -0.001 0.000 0.236 159 D C 1.496 177.801 176.300 0.009 0.000 1.137 159 D CA 0.448 54.445 54.000 -0.005 0.000 0.867 159 D CB 0.846 41.640 40.800 -0.010 0.000 1.170 159 D HN 0.602 nan 8.370 nan 0.000 0.474 160 I N 1.166 121.745 120.570 0.015 0.000 2.756 160 I HA -0.143 4.026 4.170 -0.001 0.000 0.262 160 I C 1.080 177.203 176.117 0.010 0.000 1.225 160 I CA 0.831 62.139 61.300 0.012 0.000 1.472 160 I CB -0.311 37.696 38.000 0.011 0.000 1.094 160 I HN 0.197 nan 8.210 nan 0.000 0.454 161 N N 0.758 119.466 118.700 0.013 0.000 2.398 161 N HA -0.010 4.729 4.740 -0.001 0.000 0.188 161 N C 0.026 175.545 175.510 0.016 0.000 1.122 161 N CA -0.081 52.978 53.050 0.015 0.000 0.866 161 N CB 0.014 38.513 38.487 0.021 0.000 0.970 161 N HN 0.452 nan 8.380 nan 0.000 0.462 162 D N 0.427 120.837 120.400 0.016 0.000 2.389 162 D HA 0.046 4.686 4.640 -0.001 0.000 0.247 162 D C -1.518 174.790 176.300 0.013 0.000 1.128 162 D CA -1.913 52.101 54.000 0.024 0.000 0.884 162 D CB 1.214 42.038 40.800 0.039 0.000 1.194 162 D HN -0.077 nan 8.370 nan 0.000 0.441 163 P HA -0.117 nan 4.420 nan 0.000 0.218 163 P C 1.001 178.283 177.300 -0.030 0.000 1.146 163 P CA 0.871 63.969 63.100 -0.003 0.000 0.813 163 P CB 0.194 31.895 31.700 0.003 0.000 0.778 164 L N -2.056 119.147 121.223 -0.032 0.000 2.592 164 L HA 0.173 4.512 4.340 -0.001 0.000 0.227 164 L C 2.090 178.900 176.870 -0.100 0.000 1.127 164 L CA 0.125 54.902 54.840 -0.106 0.000 0.884 164 L CB -0.479 41.523 42.059 -0.096 0.000 1.065 164 L HN -0.050 nan 8.230 nan 0.000 0.457 165 A N 1.499 124.297 122.820 -0.037 0.000 1.865 165 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 165 A C -0.304 177.255 177.584 -0.041 0.000 1.191 165 A CA 1.526 53.548 52.037 -0.025 0.000 0.623 165 A CB -1.717 17.279 19.000 -0.006 0.000 0.826 165 A HN 0.280 nan 8.150 nan 0.000 0.444 166 P HA -0.105 nan 4.420 nan 0.000 0.223 166 P C 0.722 177.993 177.300 -0.048 0.000 1.144 166 P CA 1.320 64.399 63.100 -0.035 0.000 0.783 166 P CB -0.043 31.641 31.700 -0.027 0.000 0.771 167 K N -1.396 118.934 120.400 -0.118 0.000 2.374 167 K HA 0.180 4.499 4.320 -0.001 0.000 0.196 167 K C 0.184 176.720 176.600 -0.107 0.000 1.023 167 K CA 0.088 56.282 56.287 -0.156 0.000 1.103 167 K CB 0.152 32.400 32.500 -0.420 0.000 0.848 167 K HN 0.153 nan 8.250 nan 0.000 0.528 168 L N 1.131 122.315 121.223 -0.065 0.000 2.325 168 L HA 0.322 4.662 4.340 -0.001 0.000 0.281 168 L C 0.419 177.312 176.870 0.038 0.000 1.004 168 L CA -0.421 54.434 54.840 0.025 0.000 0.823 168 L CB 1.319 43.400 42.059 0.037 0.000 1.236 168 L HN 0.034 nan 8.230 nan 0.000 0.415 169 N N 0.204 118.940 118.700 0.060 0.000 2.149 169 N HA 0.123 4.862 4.740 -0.001 0.000 0.229 169 N C -0.661 174.882 175.510 0.055 0.000 1.284 169 N CA 0.104 53.184 53.050 0.050 0.000 0.864 169 N CB 1.446 39.960 38.487 0.044 0.000 1.169 169 N HN 0.550 nan 8.380 nan 0.000 0.478 170 D N -0.329 120.109 120.400 0.065 0.000 2.583 170 D HA 0.214 4.853 4.640 -0.001 0.000 0.248 170 D C 0.893 177.230 176.300 0.062 0.000 1.209 170 D CA -0.656 53.378 54.000 0.057 0.000 0.848 170 D CB 2.114 42.946 40.800 0.053 0.000 1.431 170 D HN -0.250 nan 8.370 nan 0.000 0.436 171 I N 1.803 122.401 120.570 0.046 0.000 2.185 171 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 171 I C 1.582 177.734 176.117 0.058 0.000 1.088 171 I CA 2.023 63.347 61.300 0.039 0.000 1.347 171 I CB -0.105 37.907 38.000 0.021 0.000 1.041 171 I HN 0.419 nan 8.210 nan 0.000 0.415 172 E N 0.225 120.461 120.200 0.059 0.000 2.265 172 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 172 E C 1.793 178.454 176.600 0.101 0.000 0.996 172 E CA 1.244 57.682 56.400 0.064 0.000 0.832 172 E CB -0.467 29.262 29.700 0.049 0.000 0.756 172 E HN 0.533 nan 8.360 nan 0.000 0.491 173 D N 0.112 120.597 120.400 0.141 0.000 2.144 173 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 173 D C 1.934 178.435 176.300 0.334 0.000 0.984 173 D CA 0.798 54.947 54.000 0.249 0.000 0.834 173 D CB -0.210 40.744 40.800 0.257 0.000 0.955 173 D HN 0.074 nan 8.370 nan 0.000 0.465 174 V N 1.019 121.079 119.914 0.243 0.000 2.282 174 V HA -0.257 3.862 4.120 -0.001 0.000 0.249 174 V C 2.430 178.708 176.094 0.307 0.000 1.057 174 V CA 1.890 64.353 62.300 0.271 0.000 1.032 174 V CB -0.466 31.404 31.823 0.079 0.000 0.645 174 V HN 0.118 nan 8.190 nan 0.000 0.447 175 E N 0.505 120.810 120.200 0.175 0.000 2.204 175 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 175 E C 2.153 178.807 176.600 0.090 0.000 0.989 175 E CA 1.428 57.904 56.400 0.127 0.000 0.824 175 E CB -0.288 29.454 29.700 0.070 0.000 0.756 175 E HN 0.605 nan 8.360 nan 0.000 0.477 176 K N -1.057 119.382 120.400 0.065 0.000 2.025 176 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 176 K C 1.454 177.897 176.600 -0.261 0.000 1.049 176 K CA 1.507 57.720 56.287 -0.124 0.000 0.933 176 K CB -0.226 32.160 32.500 -0.189 0.000 0.714 176 K HN 0.212 nan 8.250 nan 0.000 0.438 177 Y N -1.230 119.112 120.300 0.070 0.000 2.476 177 Y HA 0.133 4.683 4.550 -0.001 0.000 0.283 177 Y C 0.294 176.002 175.900 -0.319 0.000 1.109 177 Y CA 0.114 58.137 58.100 -0.129 0.000 1.246 177 Y CB 0.580 38.940 38.460 -0.167 0.000 1.068 177 Y HN -0.072 nan 8.280 nan 0.000 0.552 178 F N 1.533 121.575 119.950 0.154 0.000 2.627 178 F HA 0.377 4.903 4.527 -0.001 0.000 0.329 178 F C -2.502 173.341 175.800 0.071 0.000 1.378 178 F CA -3.460 54.604 58.000 0.107 0.000 1.134 178 F CB -0.067 38.995 39.000 0.103 0.000 1.229 178 F HN -0.204 nan 8.300 nan 0.000 0.537 179 P HA 0.093 nan 4.420 nan 0.000 0.261 179 P C 1.032 178.400 177.300 0.113 0.000 1.183 179 P CA 1.340 64.502 63.100 0.103 0.000 0.761 179 P CB 1.044 32.772 31.700 0.045 0.000 0.785 180 G N 2.369 111.229 108.800 0.100 0.000 2.241 180 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.244 180 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.244 180 G C 0.655 175.624 174.900 0.115 0.000 0.998 180 G CA 0.277 45.435 45.100 0.096 0.000 0.621 180 G HN 0.542 nan 8.290 nan 0.000 0.519 181 L N 0.987 122.295 121.223 0.143 0.000 2.017 181 L HA 0.246 4.585 4.340 -0.001 0.000 0.208 181 L C 2.774 179.712 176.870 0.115 0.000 1.073 181 L CA 2.615 57.539 54.840 0.139 0.000 0.745 181 L CB -0.553 41.607 42.059 0.169 0.000 0.894 181 L HN 0.422 nan 8.230 nan 0.000 0.432 182 L N -0.723 120.551 121.223 0.086 0.000 2.083 182 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 182 L C 3.100 179.988 176.870 0.029 0.000 1.083 182 L CA 1.580 56.447 54.840 0.046 0.000 0.752 182 L CB -0.896 41.174 42.059 0.019 0.000 0.899 182 L HN 0.340 nan 8.230 nan 0.000 0.433 183 R N 0.291 120.817 120.500 0.042 0.000 2.075 183 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 183 R C 2.314 178.658 176.300 0.073 0.000 1.126 183 R CA 1.507 57.628 56.100 0.035 0.000 0.963 183 R CB -1.592 28.735 30.300 0.046 0.000 0.858 183 R HN 0.473 nan 8.270 nan 0.000 0.435 184 A N 0.191 123.078 122.820 0.111 0.000 1.933 184 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 184 A C 2.534 180.185 177.584 0.112 0.000 1.175 184 A CA 2.037 54.167 52.037 0.154 0.000 0.628 184 A CB -0.831 18.284 19.000 0.192 0.000 0.814 184 A HN 0.489 nan 8.150 nan 0.000 0.444 185 T N 0.393 115.035 114.554 0.147 0.000 2.746 185 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 185 T C 2.028 176.928 174.700 0.334 0.000 1.039 185 T CA 1.323 63.594 62.100 0.284 0.000 1.142 185 T CB -0.427 68.610 68.868 0.283 0.000 0.866 185 T HN 0.668 nan 8.240 nan 0.000 0.444 186 N N 1.112 119.871 118.700 0.097 0.000 2.043 186 N HA -0.181 4.558 4.740 -0.001 0.000 0.193 186 N C 1.975 177.614 175.510 0.215 0.000 1.037 186 N CA 1.704 54.701 53.050 -0.088 0.000 0.851 186 N CB -0.202 38.115 38.487 -0.283 0.000 1.027 186 N HN 0.536 nan 8.380 nan 0.000 0.422 187 E N -0.515 119.786 120.200 0.169 0.000 2.085 187 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 187 E C 1.950 178.669 176.600 0.199 0.000 0.994 187 E CA 1.197 57.710 56.400 0.188 0.000 0.801 187 E CB -0.379 29.433 29.700 0.187 0.000 0.743 187 E HN 0.498 nan 8.360 nan 0.000 0.453 188 W N 0.110 121.375 121.300 -0.058 0.000 2.332 188 W HA -0.222 4.437 4.660 -0.001 0.000 0.321 188 W C 1.819 178.215 176.519 -0.205 0.000 1.219 188 W CA 1.817 58.996 57.345 -0.276 0.000 1.277 188 W CB -0.492 28.615 29.460 -0.589 0.000 1.161 188 W HN 0.078 nan 8.180 nan 0.000 0.476 189 F N 0.141 120.377 119.950 0.476 0.000 2.699 189 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 189 F C 2.353 178.353 175.800 0.332 0.000 1.154 189 F CA 1.173 59.400 58.000 0.379 0.000 1.457 189 F CB -0.534 38.699 39.000 0.388 0.000 1.106 189 F HN -0.164 nan 8.300 nan 0.000 0.585 190 R N 0.204 120.951 120.500 0.412 0.000 2.112 190 R HA 0.095 4.434 4.340 -0.001 0.000 0.216 190 R C 1.879 178.230 176.300 0.085 0.000 1.080 190 R CA 1.411 57.663 56.100 0.254 0.000 0.996 190 R CB -0.054 30.404 30.300 0.264 0.000 0.902 190 R HN 0.397 nan 8.270 nan 0.000 0.449 191 I N -2.114 118.464 120.570 0.014 0.000 4.154 191 I HA 0.102 4.271 4.170 -0.001 0.000 0.334 191 I C 1.377 177.336 176.117 -0.264 0.000 1.371 191 I CA -0.312 60.924 61.300 -0.107 0.000 1.110 191 I CB 0.067 38.026 38.000 -0.069 0.000 1.085 191 I HN -0.023 nan 8.210 nan 0.000 0.398 192 Y N 1.877 121.807 120.300 -0.616 0.000 2.403 192 Y HA 0.111 4.660 4.550 -0.001 0.000 0.291 192 Y C 1.673 177.251 175.900 -0.536 0.000 1.143 192 Y CA 0.800 58.381 58.100 -0.865 0.000 1.257 192 Y CB -0.771 36.678 38.460 -1.685 0.000 0.984 192 Y HN 0.067 nan 8.280 nan 0.000 0.550 193 K N 0.391 120.254 120.400 -0.896 0.000 2.372 193 K HA 0.269 4.588 4.320 -0.001 0.000 0.200 193 K C 1.472 177.820 176.600 -0.420 0.000 1.022 193 K CA 0.055 55.921 56.287 -0.702 0.000 1.125 193 K CB 0.131 32.164 32.500 -0.778 0.000 0.855 193 K HN 0.394 nan 8.250 nan 0.000 0.524 194 I N 1.726 122.087 120.570 -0.349 0.000 2.315 194 I HA -0.146 4.024 4.170 -0.001 0.000 0.248 194 I C -0.982 174.981 176.117 -0.257 0.000 1.117 194 I CA 0.967 62.124 61.300 -0.238 0.000 1.404 194 I CB -0.874 37.029 38.000 -0.163 0.000 1.071 194 I HN 0.003 nan 8.210 nan 0.000 0.419 195 P HA -0.073 nan 4.420 nan 0.000 0.234 195 P C 0.527 177.582 177.300 -0.408 0.000 1.167 195 P CA 1.092 63.836 63.100 -0.593 0.000 0.763 195 P CB -0.052 30.862 31.700 -1.310 0.000 0.835 196 D N -1.587 118.625 120.400 -0.312 0.000 2.348 196 D HA 0.146 4.785 4.640 -0.001 0.000 0.211 196 D C 1.734 177.945 176.300 -0.148 0.000 0.998 196 D CA 1.041 54.914 54.000 -0.211 0.000 0.873 196 D CB -0.251 40.416 40.800 -0.223 0.000 0.925 196 D HN 0.150 nan 8.370 nan 0.000 0.524 197 G N 0.336 109.047 108.800 -0.149 0.000 2.195 197 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.224 197 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.224 197 G C 0.367 175.202 174.900 -0.108 0.000 0.990 197 G CA -0.277 44.763 45.100 -0.100 0.000 0.639 197 G HN 0.271 nan 8.290 nan 0.000 0.514 198 K N 1.280 121.591 120.400 -0.147 0.000 2.168 198 K HA 0.440 4.760 4.320 -0.001 0.000 0.258 198 K C -2.241 174.275 176.600 -0.141 0.000 1.010 198 K CA -1.410 54.788 56.287 -0.148 0.000 0.929 198 K CB 0.691 33.074 32.500 -0.195 0.000 0.998 198 K HN 0.097 nan 8.250 nan 0.000 0.479 199 P HA -0.011 nan 4.420 nan 0.000 0.273 199 P C -0.697 176.538 177.300 -0.109 0.000 1.250 199 P CA -0.325 62.718 63.100 -0.095 0.000 0.793 199 P CB 0.420 32.074 31.700 -0.077 0.000 1.011 200 E N 1.292 121.445 120.200 -0.078 0.000 2.360 200 E HA 0.035 4.385 4.350 -0.001 0.000 0.269 200 E C -0.138 176.428 176.600 -0.056 0.000 1.022 200 E CA -0.416 55.947 56.400 -0.062 0.000 0.887 200 E CB 0.227 29.911 29.700 -0.026 0.000 0.990 200 E HN 0.269 nan 8.360 nan 0.000 0.426 201 N N 1.591 120.264 118.700 -0.045 0.000 2.379 201 N HA 0.231 4.970 4.740 -0.001 0.000 0.260 201 N C -0.390 175.094 175.510 -0.045 0.000 1.254 201 N CA 0.117 53.129 53.050 -0.065 0.000 0.958 201 N CB 1.259 39.714 38.487 -0.054 0.000 1.208 201 N HN 0.687 nan 8.380 nan 0.000 0.532 202 Q N -0.030 119.693 119.800 -0.127 0.000 2.456 202 Q HA 0.683 5.022 4.340 -0.001 0.000 0.283 202 Q C -1.597 174.267 176.000 -0.227 0.000 1.084 202 Q CA -0.709 55.049 55.803 -0.075 0.000 0.801 202 Q CB 1.315 30.013 28.738 -0.067 0.000 1.434 202 Q HN 0.522 nan 8.270 nan 0.000 0.419 203 F N 0.370 120.255 119.950 -0.107 0.000 2.522 203 F HA 0.808 5.334 4.527 -0.001 0.000 0.324 203 F C 0.776 176.427 175.800 -0.249 0.000 1.077 203 F CA -0.499 57.396 58.000 -0.175 0.000 0.944 203 F CB 2.480 41.418 39.000 -0.104 0.000 1.175 203 F HN 0.847 nan 8.300 nan 0.000 0.468 204 A N 1.284 123.955 122.820 -0.249 0.000 2.257 204 A HA 0.644 4.963 4.320 -0.001 0.000 0.289 204 A C -0.583 176.742 177.584 -0.432 0.000 1.095 204 A CA -0.460 51.252 52.037 -0.542 0.000 0.836 204 A CB -0.127 18.215 19.000 -1.096 0.000 1.111 204 A HN 0.843 nan 8.150 nan 0.000 0.497 205 F N -0.718 119.247 119.950 0.025 0.000 3.084 205 F HA -0.238 4.288 4.527 -0.002 0.000 0.286 205 F C 1.054 176.863 175.800 0.014 0.000 0.855 205 F CA 0.749 58.761 58.000 0.019 0.000 1.091 205 F CB -2.801 36.200 39.000 0.002 0.000 1.177 205 F HN 0.801 nan 8.300 nan 0.000 0.542 206 S N -2.074 113.699 115.700 0.122 0.000 3.682 206 S HA 0.051 4.520 4.470 -0.001 0.000 0.354 206 S C 1.572 176.200 174.600 0.047 0.000 1.034 206 S CA 1.108 59.355 58.200 0.079 0.000 1.084 206 S CB -1.585 61.658 63.200 0.072 0.000 0.903 206 S HN 2.377 nan 8.310 nan 0.000 0.470 207 G N 0.316 109.148 108.800 0.052 0.000 2.175 207 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.265 207 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.265 207 G C -0.163 174.660 174.900 -0.128 0.000 0.979 207 G CA 0.686 45.691 45.100 -0.159 0.000 0.663 207 G HN 0.903 nan 8.290 nan 0.000 0.533 208 E N 0.571 120.797 120.200 0.044 0.000 2.413 208 E HA 0.439 4.788 4.350 -0.001 0.000 0.263 208 E C 0.654 177.278 176.600 0.040 0.000 1.015 208 E CA 0.204 56.630 56.400 0.042 0.000 0.916 208 E CB 0.428 30.176 29.700 0.080 0.000 0.947 208 E HN 0.723 nan 8.360 nan 0.000 0.440 209 A N 5.822 128.636 122.820 -0.011 0.000 2.279 209 A HA 0.219 4.538 4.320 -0.001 0.000 0.306 209 A C -0.311 177.251 177.584 -0.037 0.000 1.300 209 A CA -0.700 51.331 52.037 -0.010 0.000 0.925 209 A CB 0.403 19.389 19.000 -0.025 0.000 1.152 209 A HN 0.431 nan 8.150 nan 0.000 0.544 210 K N 2.092 122.444 120.400 -0.080 0.000 2.258 210 K HA 0.102 4.421 4.320 -0.001 0.000 0.264 210 K C 0.488 177.051 176.600 -0.061 0.000 1.007 210 K CA -0.296 55.871 56.287 -0.201 0.000 0.941 210 K CB 0.593 32.704 32.500 -0.647 0.000 0.966 210 K HN 0.912 nan 8.250 nan 0.000 0.480 211 N N 0.645 119.340 118.700 -0.007 0.000 2.263 211 N HA -0.068 4.671 4.740 -0.001 0.000 0.239 211 N C 0.824 176.377 175.510 0.071 0.000 1.317 211 N CA -0.005 53.069 53.050 0.040 0.000 0.909 211 N CB 0.457 38.973 38.487 0.048 0.000 1.171 211 N HN 0.546 nan 8.380 nan 0.000 0.492 212 K N -0.293 120.143 120.400 0.059 0.000 2.044 212 K HA -0.278 4.041 4.320 -0.001 0.000 0.210 212 K C 1.568 178.211 176.600 0.071 0.000 1.049 212 K CA 1.661 57.984 56.287 0.061 0.000 0.927 212 K CB -0.186 32.349 32.500 0.059 0.000 0.713 212 K HN 0.436 nan 8.250 nan 0.000 0.443 213 K N 0.464 120.906 120.400 0.070 0.000 2.032 213 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 213 K C 2.045 178.674 176.600 0.049 0.000 1.048 213 K CA 1.692 58.010 56.287 0.052 0.000 0.927 213 K CB -0.955 31.567 32.500 0.038 0.000 0.712 213 K HN 0.301 nan 8.250 nan 0.000 0.441 214 Y N 0.581 120.853 120.300 -0.046 0.000 2.128 214 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 214 Y C 2.039 177.859 175.900 -0.133 0.000 1.154 214 Y CA 2.017 60.068 58.100 -0.082 0.000 1.149 214 Y CB -0.805 37.614 38.460 -0.068 0.000 0.976 214 Y HN 0.161 nan 8.280 nan 0.000 0.505 215 A N 0.101 123.005 122.820 0.140 0.000 1.883 215 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 215 A C 2.344 179.887 177.584 -0.067 0.000 1.186 215 A CA 2.062 54.103 52.037 0.007 0.000 0.624 215 A CB -1.240 17.762 19.000 0.003 0.000 0.822 215 A HN 0.535 nan 8.150 nan 0.000 0.444 216 L N -0.515 120.698 121.223 -0.017 0.000 2.042 216 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 216 L C 2.212 179.057 176.870 -0.041 0.000 1.076 216 L CA 1.573 56.418 54.840 0.007 0.000 0.749 216 L CB -0.875 41.234 42.059 0.083 0.000 0.893 216 L HN 0.332 nan 8.230 nan 0.000 0.432 217 D N 0.251 120.596 120.400 -0.093 0.000 2.104 217 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 217 D C 2.215 178.406 176.300 -0.182 0.000 0.994 217 D CA 1.232 55.143 54.000 -0.148 0.000 0.830 217 D CB -0.066 40.576 40.800 -0.262 0.000 0.959 217 D HN 0.181 nan 8.370 nan 0.000 0.452 218 I N 0.856 121.263 120.570 -0.272 0.000 2.252 218 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 218 I C 2.568 178.549 176.117 -0.227 0.000 1.102 218 I CA 0.593 61.670 61.300 -0.371 0.000 1.385 218 I CB -0.931 36.616 38.000 -0.755 0.000 1.064 218 I HN 0.025 nan 8.210 nan 0.000 0.414 219 I N 0.739 121.197 120.570 -0.188 0.000 2.163 219 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 219 I C 2.457 178.544 176.117 -0.049 0.000 1.085 219 I CA 1.534 62.746 61.300 -0.148 0.000 1.347 219 I CB -0.361 37.457 38.000 -0.302 0.000 1.044 219 I HN 0.178 nan 8.210 nan 0.000 0.408 220 K N 0.374 120.775 120.400 0.001 0.000 2.097 220 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 220 K C 2.031 178.713 176.600 0.138 0.000 1.050 220 K CA 1.135 57.495 56.287 0.122 0.000 0.938 220 K CB -0.054 32.524 32.500 0.131 0.000 0.718 220 K HN 0.348 nan 8.250 nan 0.000 0.442 221 E N -0.079 120.149 120.200 0.047 0.000 2.051 221 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 221 E C 2.078 178.743 176.600 0.108 0.000 0.991 221 E CA 1.827 58.254 56.400 0.045 0.000 0.799 221 E CB -0.156 29.526 29.700 -0.029 0.000 0.748 221 E HN 0.458 nan 8.360 nan 0.000 0.449 222 T N -1.276 113.348 114.554 0.117 0.000 2.962 222 T HA -0.184 4.165 4.350 -0.001 0.000 0.270 222 T C 1.771 176.672 174.700 0.335 0.000 1.088 222 T CA 1.462 63.688 62.100 0.211 0.000 1.127 222 T CB -0.250 68.726 68.868 0.181 0.000 0.883 222 T HN 0.154 nan 8.240 nan 0.000 0.493 223 H N 1.887 121.059 119.070 0.170 0.000 2.333 223 H HA 0.032 4.587 4.556 -0.001 0.000 0.302 223 H C 1.782 177.315 175.328 0.342 0.000 1.075 223 H CA 1.683 57.862 56.048 0.218 0.000 1.348 223 H CB -0.549 29.280 29.762 0.112 0.000 1.393 223 H HN 0.280 nan 8.280 nan 0.000 0.509 224 D N -0.503 120.017 120.400 0.200 0.000 2.144 224 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 224 D C 2.262 178.657 176.300 0.157 0.000 0.984 224 D CA 1.270 55.335 54.000 0.109 0.000 0.834 224 D CB -0.213 40.643 40.800 0.093 0.000 0.955 224 D HN 0.323 nan 8.370 nan 0.000 0.465 225 S N 0.049 115.896 115.700 0.245 0.000 2.368 225 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 225 S C 1.644 176.506 174.600 0.436 0.000 1.030 225 S CA 0.908 59.312 58.200 0.341 0.000 0.999 225 S CB -0.385 63.046 63.200 0.384 0.000 0.844 225 S HN 0.495 nan 8.310 nan 0.000 0.459 226 W N 2.463 123.919 121.300 0.261 0.000 2.402 226 W HA 0.016 4.675 4.660 -0.002 0.000 0.286 226 W C 1.873 178.383 176.519 -0.014 0.000 1.221 226 W CA 0.870 58.309 57.345 0.157 0.000 1.257 226 W CB -0.115 29.483 29.460 0.231 0.000 1.120 226 W HN 0.108 nan 8.180 nan 0.000 0.551 227 K N -0.012 120.392 120.400 0.007 0.000 2.057 227 K HA -0.261 4.058 4.320 -0.001 0.000 0.207 227 K C 2.194 178.595 176.600 -0.331 0.000 1.049 227 K CA 1.748 57.866 56.287 -0.282 0.000 0.931 227 K CB -0.423 32.023 32.500 -0.090 0.000 0.714 227 K HN 0.292 nan 8.250 nan 0.000 0.440 228 Q N 0.771 120.475 119.800 -0.161 0.000 2.079 228 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 228 Q C 2.244 178.106 176.000 -0.230 0.000 0.974 228 Q CA 1.113 56.839 55.803 -0.129 0.000 0.840 228 Q CB -0.010 28.730 28.738 0.002 0.000 0.898 228 Q HN 0.202 nan 8.270 nan 0.000 0.430 229 L N 0.518 121.560 121.223 -0.302 0.000 1.994 229 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 229 L C 2.227 178.728 176.870 -0.614 0.000 1.071 229 L CA 1.513 56.053 54.840 -0.500 0.000 0.745 229 L CB -0.622 40.978 42.059 -0.764 0.000 0.892 229 L HN 0.271 nan 8.230 nan 0.000 0.431 230 I N 0.081 120.126 120.570 -0.875 0.000 2.361 230 I HA -0.154 4.015 4.170 -0.001 0.000 0.251 230 I C 2.278 178.056 176.117 -0.565 0.000 1.133 230 I CA 1.397 62.161 61.300 -0.893 0.000 1.413 230 I CB -0.681 36.470 38.000 -1.414 0.000 1.073 230 I HN 0.335 nan 8.210 nan 0.000 0.424 231 A N -0.101 122.437 122.820 -0.470 0.000 2.209 231 A HA 0.294 4.613 4.320 -0.001 0.000 0.212 231 A C 1.903 179.346 177.584 -0.234 0.000 1.158 231 A CA 0.758 52.616 52.037 -0.299 0.000 0.742 231 A CB -1.143 17.715 19.000 -0.236 0.000 0.790 231 A HN 0.830 nan 8.150 nan 0.000 0.472 232 G N -0.817 107.823 108.800 -0.267 0.000 2.147 232 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 232 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 232 G C 0.486 175.299 174.900 -0.145 0.000 1.005 232 G CA 0.656 45.635 45.100 -0.202 0.000 0.713 232 G HN 0.549 nan 8.290 nan 0.000 0.515 233 K N 0.135 120.449 120.400 -0.143 0.000 2.440 233 K HA 0.329 4.648 4.320 -0.001 0.000 0.206 233 K C 1.183 177.757 176.600 -0.044 0.000 1.025 233 K CA 0.473 56.709 56.287 -0.084 0.000 1.135 233 K CB 0.755 33.209 32.500 -0.077 0.000 0.856 233 K HN 0.319 nan 8.250 nan 0.000 0.502 234 S N 0.293 115.963 115.700 -0.050 0.000 2.601 234 S HA 0.063 4.532 4.470 -0.001 0.000 0.271 234 S C 1.259 175.885 174.600 0.044 0.000 1.305 234 S CA -0.557 57.666 58.200 0.039 0.000 1.022 234 S CB 1.162 64.398 63.200 0.060 0.000 0.940 234 S HN 0.299 nan 8.310 nan 0.000 0.525 235 S N 1.489 117.240 115.700 0.085 0.000 2.522 235 S HA 0.119 4.588 4.470 -0.001 0.000 0.227 235 S C 0.041 174.687 174.600 0.076 0.000 0.986 235 S CA 0.287 58.526 58.200 0.065 0.000 0.929 235 S CB -0.252 62.988 63.200 0.067 0.000 0.769 235 S HN 0.773 nan 8.310 nan 0.000 0.529 236 D N 0.603 121.075 120.400 0.120 0.000 2.266 236 D HA 0.143 4.783 4.640 -0.001 0.000 0.218 236 D C 0.146 176.562 176.300 0.194 0.000 1.311 236 D CA -0.028 54.047 54.000 0.126 0.000 0.918 236 D CB 0.894 41.771 40.800 0.127 0.000 1.530 236 D HN 0.099 nan 8.370 nan 0.000 0.514 237 S N 2.019 117.766 115.700 0.077 0.000 2.603 237 S HA -0.024 4.445 4.470 -0.001 0.000 0.220 237 S C 0.813 175.466 174.600 0.088 0.000 0.967 237 S CA -0.173 58.021 58.200 -0.009 0.000 0.920 237 S CB -0.095 63.004 63.200 -0.167 0.000 0.773 237 S HN 0.458 nan 8.310 nan 0.000 0.529 238 K N 0.610 121.090 120.400 0.132 0.000 3.016 238 K HA -0.198 4.121 4.320 -0.001 0.000 0.262 238 K C 0.939 177.595 176.600 0.094 0.000 1.043 238 K CA 0.686 57.054 56.287 0.135 0.000 0.761 238 K CB -2.687 29.939 32.500 0.211 0.000 1.230 238 K HN 1.183 nan 8.250 nan 0.000 0.485 239 G N 0.156 108.987 108.800 0.051 0.000 2.155 239 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 239 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 239 G C 0.335 175.260 174.900 0.043 0.000 0.983 239 G CA 0.363 45.486 45.100 0.038 0.000 0.676 239 G HN 0.459 nan 8.290 nan 0.000 0.528 240 I N 1.122 121.715 120.570 0.038 0.000 2.618 240 I HA 0.067 4.236 4.170 -0.001 0.000 0.284 240 I C 0.496 176.618 176.117 0.008 0.000 1.146 240 I CA -0.209 61.124 61.300 0.054 0.000 1.425 240 I CB 0.558 38.566 38.000 0.014 0.000 1.383 240 I HN 0.025 nan 8.210 nan 0.000 0.562 241 D N 7.453 127.894 120.400 0.069 0.000 2.342 241 D HA 0.095 4.734 4.640 -0.001 0.000 0.260 241 D C 0.557 176.894 176.300 0.061 0.000 1.278 241 D CA 0.148 54.181 54.000 0.055 0.000 0.910 241 D CB 0.837 41.695 40.800 0.096 0.000 1.079 241 D HN 0.394 nan 8.370 nan 0.000 0.496 242 L N 2.953 124.098 121.223 -0.131 0.000 2.629 242 L HA 0.082 4.422 4.340 -0.001 0.000 0.230 242 L C 0.920 177.601 176.870 -0.315 0.000 1.151 242 L CA -0.065 54.510 54.840 -0.441 0.000 0.924 242 L CB -0.152 41.622 42.059 -0.474 0.000 1.137 242 L HN 0.190 nan 8.230 nan 0.000 0.457 243 T N 1.963 116.475 114.554 -0.070 0.000 2.928 243 T HA 0.172 4.521 4.350 -0.001 0.000 0.305 243 T C 0.102 174.848 174.700 0.077 0.000 1.035 243 T CA 0.099 62.192 62.100 -0.011 0.000 1.145 243 T CB 0.304 69.189 68.868 0.027 0.000 0.963 243 T HN 0.516 nan 8.240 nan 0.000 0.545 244 N N -0.516 118.221 118.700 0.063 0.000 2.610 244 N HA 0.495 5.234 4.740 -0.001 0.000 0.264 244 N C -0.154 175.420 175.510 0.107 0.000 1.348 244 N CA -1.039 52.105 53.050 0.157 0.000 0.819 244 N CB 1.466 40.072 38.487 0.198 0.000 1.521 244 N HN 0.302 nan 8.380 nan 0.000 0.497 245 V N -3.704 116.301 119.914 0.151 0.000 3.346 245 V HA 0.390 4.509 4.120 -0.001 0.000 0.309 245 V C 0.604 176.883 176.094 0.308 0.000 1.457 245 V CA 0.858 63.214 62.300 0.094 0.000 1.069 245 V CB -0.267 31.579 31.823 0.038 0.000 0.944 245 V HN 0.978 nan 8.190 nan 0.000 0.449 246 T N -1.820 112.943 114.554 0.349 0.000 3.058 246 T HA 0.443 4.792 4.350 -0.001 0.000 0.278 246 T C 0.298 175.117 174.700 0.199 0.000 0.974 246 T CA 0.054 62.325 62.100 0.284 0.000 0.893 246 T CB -0.104 68.889 68.868 0.209 0.000 1.138 246 T HN 0.370 nan 8.240 nan 0.000 0.529 247 L N 2.769 124.128 121.223 0.226 0.000 2.371 247 L HA 0.444 4.783 4.340 -0.001 0.000 0.262 247 L C -1.904 174.796 176.870 -0.283 0.000 1.054 247 L CA -2.318 52.540 54.840 0.029 0.000 0.924 247 L CB 1.339 43.462 42.059 0.107 0.000 1.295 247 L HN -0.090 nan 8.230 nan 0.000 0.441 248 P HA -0.092 nan 4.420 nan 0.000 0.230 248 P C 0.321 177.337 177.300 -0.474 0.000 1.158 248 P CA 0.842 63.235 63.100 -1.178 0.000 0.769 248 P CB 0.475 31.644 31.700 -0.885 0.000 0.807 249 D N -0.549 119.691 120.400 -0.266 0.000 2.350 249 D HA 0.007 4.647 4.640 -0.001 0.000 0.213 249 D C 0.948 177.176 176.300 -0.120 0.000 1.031 249 D CA 0.625 54.532 54.000 -0.154 0.000 0.861 249 D CB -0.140 40.591 40.800 -0.113 0.000 0.926 249 D HN 0.268 nan 8.370 nan 0.000 0.520 250 T N -1.586 112.900 114.554 -0.113 0.000 2.909 250 T HA 0.306 4.655 4.350 -0.001 0.000 0.286 250 T C -1.679 172.993 174.700 -0.046 0.000 1.002 250 T CA -1.567 60.473 62.100 -0.101 0.000 1.074 250 T CB 2.379 71.170 68.868 -0.128 0.000 0.984 250 T HN -0.245 nan 8.240 nan 0.000 0.495 251 P HA -0.019 nan 4.420 nan 0.000 0.222 251 P C 1.039 178.323 177.300 -0.028 0.000 1.147 251 P CA 0.935 64.007 63.100 -0.046 0.000 0.790 251 P CB -0.272 31.384 31.700 -0.074 0.000 0.780 252 T N -5.034 109.489 114.554 -0.051 0.000 3.251 252 T HA 0.104 4.453 4.350 -0.001 0.000 0.259 252 T C 0.132 174.834 174.700 0.003 0.000 0.998 252 T CA -0.752 61.317 62.100 -0.053 0.000 0.905 252 T CB -1.181 67.610 68.868 -0.127 0.000 1.067 252 T HN -0.055 nan 8.240 nan 0.000 0.569 253 Y N 2.203 122.462 120.300 -0.068 0.000 2.377 253 Y HA 0.481 5.030 4.550 -0.002 0.000 0.330 253 Y C 0.085 175.974 175.900 -0.020 0.000 1.108 253 Y CA -0.756 57.322 58.100 -0.035 0.000 1.308 253 Y CB 0.767 39.209 38.460 -0.029 0.000 1.216 253 Y HN 0.224 nan 8.280 nan 0.000 0.518 254 S N 4.583 119.906 115.700 -0.627 0.000 2.387 254 S HA 0.378 4.847 4.470 -0.001 0.000 0.211 254 S C 0.460 174.766 174.600 -0.490 0.000 1.055 254 S CA -0.154 57.738 58.200 -0.514 0.000 1.133 254 S CB 0.011 63.081 63.200 -0.216 0.000 1.235 254 S HN 1.046 nan 8.310 nan 0.000 0.425 255 K N 2.248 122.278 120.400 -0.617 0.000 2.113 255 K HA 0.029 4.348 4.320 -0.001 0.000 0.208 255 K C 2.253 178.758 176.600 -0.159 0.000 1.047 255 K CA 2.154 58.257 56.287 -0.306 0.000 0.928 255 K CB -1.372 31.018 32.500 -0.182 0.000 0.716 255 K HN 1.215 nan 8.250 nan 0.000 0.446 256 A N 0.892 123.623 122.820 -0.148 0.000 2.024 256 A HA 0.222 4.541 4.320 -0.001 0.000 0.220 256 A C 2.732 180.270 177.584 -0.077 0.000 1.164 256 A CA 1.874 53.856 52.037 -0.091 0.000 0.643 256 A CB -0.791 18.162 19.000 -0.078 0.000 0.806 256 A HN 1.029 nan 8.150 nan 0.000 0.451 257 A N -0.853 121.915 122.820 -0.087 0.000 2.076 257 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 257 A C 2.369 179.925 177.584 -0.047 0.000 1.160 257 A CA 2.000 54.005 52.037 -0.054 0.000 0.653 257 A CB -0.699 18.277 19.000 -0.040 0.000 0.801 257 A HN 0.518 nan 8.150 nan 0.000 0.455 258 S N -0.345 115.324 115.700 -0.051 0.000 2.357 258 S HA -0.132 4.337 4.470 -0.001 0.000 0.221 258 S C 1.563 176.119 174.600 -0.073 0.000 1.031 258 S CA 1.389 59.559 58.200 -0.051 0.000 0.982 258 S CB -0.381 62.803 63.200 -0.027 0.000 0.853 258 S HN 0.587 nan 8.310 nan 0.000 0.458 259 D N 1.437 121.801 120.400 -0.060 0.000 2.264 259 D HA 0.071 4.710 4.640 -0.001 0.000 0.208 259 D C 1.794 178.054 176.300 -0.066 0.000 0.966 259 D CA 0.927 54.892 54.000 -0.058 0.000 0.864 259 D CB -0.374 40.400 40.800 -0.043 0.000 0.933 259 D HN 0.457 nan 8.370 nan 0.000 0.499 260 A N 0.425 123.205 122.820 -0.067 0.000 2.168 260 A HA -0.021 4.298 4.320 -0.001 0.000 0.215 260 A C 0.936 178.465 177.584 -0.091 0.000 1.152 260 A CA 0.108 52.108 52.037 -0.062 0.000 0.716 260 A CB -0.189 18.785 19.000 -0.044 0.000 0.794 260 A HN 0.055 nan 8.150 nan 0.000 0.465 261 I N 2.055 122.534 120.570 -0.152 0.000 2.471 261 I HA 0.171 4.340 4.170 -0.001 0.000 0.286 261 I C -1.955 174.037 176.117 -0.208 0.000 1.079 261 I CA -2.551 58.584 61.300 -0.275 0.000 1.398 261 I CB -0.045 37.651 38.000 -0.506 0.000 1.403 261 I HN 0.101 nan 8.210 nan 0.000 0.530 262 P HA 0.210 nan 4.420 nan 0.000 0.271 262 P C -2.570 174.671 177.300 -0.100 0.000 1.233 262 P CA -0.948 62.096 63.100 -0.093 0.000 0.789 262 P CB -0.524 31.150 31.700 -0.043 0.000 0.951 263 P HA 0.142 nan 4.420 nan 0.000 0.274 263 P C -0.502 176.788 177.300 -0.018 0.000 1.246 263 P CA -0.312 62.765 63.100 -0.039 0.000 0.795 263 P CB 0.273 31.960 31.700 -0.022 0.000 1.006 264 A N 1.528 124.346 122.820 -0.004 0.000 2.531 264 A HA 0.308 4.627 4.320 -0.001 0.000 0.236 264 A C 0.752 178.351 177.584 0.026 0.000 1.062 264 A CA 0.462 52.511 52.037 0.020 0.000 0.760 264 A CB -0.731 18.284 19.000 0.026 0.000 0.995 264 A HN 0.544 nan 8.150 nan 0.000 0.501 265 S N 2.028 117.751 115.700 0.039 0.000 2.665 265 S HA 0.273 4.742 4.470 -0.001 0.000 0.235 265 S C -0.258 174.377 174.600 0.058 0.000 1.084 265 S CA -0.418 57.808 58.200 0.043 0.000 1.151 265 S CB -0.580 62.646 63.200 0.043 0.000 1.151 265 S HN 0.804 nan 8.310 nan 0.000 0.461 266 L N 2.187 123.446 121.223 0.060 0.000 2.584 266 L HA 0.288 4.628 4.340 -0.001 0.000 0.272 266 L C -0.206 176.708 176.870 0.073 0.000 1.195 266 L CA 0.647 55.533 54.840 0.077 0.000 0.920 266 L CB 0.245 42.345 42.059 0.067 0.000 1.173 266 L HN 0.246 nan 8.230 nan 0.000 0.489 267 K N 3.817 124.272 120.400 0.091 0.000 2.295 267 K HA 0.708 5.028 4.320 -0.001 0.000 0.239 267 K C -0.465 176.178 176.600 0.071 0.000 0.991 267 K CA -0.280 56.051 56.287 0.073 0.000 0.845 267 K CB 1.847 34.391 32.500 0.074 0.000 1.197 267 K HN 0.672 nan 8.250 nan 0.000 0.441 268 A N 1.307 124.158 122.820 0.051 0.000 2.466 268 A HA 0.083 4.402 4.320 -0.001 0.000 0.238 268 A C -0.657 176.950 177.584 0.038 0.000 1.074 268 A CA -0.071 51.991 52.037 0.042 0.000 0.774 268 A CB -0.119 18.900 19.000 0.031 0.000 1.015 268 A HN 0.687 nan 8.150 nan 0.000 0.498 269 D N 0.870 121.285 120.400 0.026 0.000 2.533 269 D HA 0.361 5.000 4.640 -0.001 0.000 0.236 269 D C 0.639 176.948 176.300 0.014 0.000 1.137 269 D CA 1.333 55.337 54.000 0.006 0.000 0.867 269 D CB 0.604 41.404 40.800 0.001 0.000 1.170 269 D HN 0.734 nan 8.370 nan 0.000 0.474 270 A N 4.033 126.862 122.820 0.014 0.000 2.304 270 A HA 0.506 4.825 4.320 -0.001 0.000 0.271 270 A C -2.108 175.491 177.584 0.025 0.000 1.091 270 A CA -1.095 50.958 52.037 0.027 0.000 0.812 270 A CB 0.086 19.110 19.000 0.041 0.000 1.056 270 A HN 0.400 nan 8.150 nan 0.000 0.489 271 P HA 0.335 nan 4.420 nan 0.000 0.272 271 P C -0.898 176.397 177.300 -0.008 0.000 1.223 271 P CA 0.203 63.304 63.100 0.002 0.000 0.784 271 P CB 0.534 32.233 31.700 -0.002 0.000 0.923 272 I N 1.007 121.540 120.570 -0.061 0.000 2.412 272 I HA 0.198 4.367 4.170 -0.001 0.000 0.296 272 I C 0.717 176.724 176.117 -0.183 0.000 0.987 272 I CA -0.828 60.364 61.300 -0.179 0.000 1.180 272 I CB 1.089 38.883 38.000 -0.342 0.000 1.340 272 I HN 0.290 nan 8.210 nan 0.000 0.455 273 D N 5.141 125.426 120.400 -0.191 0.000 2.571 273 D HA -0.088 4.551 4.640 -0.001 0.000 0.231 273 D C 1.119 177.341 176.300 -0.130 0.000 1.133 273 D CA 0.384 54.311 54.000 -0.122 0.000 0.862 273 D CB 0.905 41.654 40.800 -0.086 0.000 1.179 273 D HN 0.284 nan 8.370 nan 0.000 0.474 274 K N 1.781 122.136 120.400 -0.075 0.000 2.281 274 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 274 K C 1.946 178.517 176.600 -0.049 0.000 1.046 274 K CA 1.058 57.309 56.287 -0.060 0.000 0.938 274 K CB -0.620 31.857 32.500 -0.038 0.000 0.737 274 K HN 0.599 nan 8.250 nan 0.000 0.458 275 S N 0.665 116.342 115.700 -0.038 0.000 2.442 275 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 275 S C 1.733 176.347 174.600 0.022 0.000 1.007 275 S CA 0.660 58.860 58.200 0.001 0.000 0.965 275 S CB -0.256 62.961 63.200 0.027 0.000 0.773 275 S HN 0.079 nan 8.310 nan 0.000 0.504 276 I N 2.818 123.360 120.570 -0.046 0.000 2.916 276 I HA -0.038 4.131 4.170 -0.001 0.000 0.267 276 I C 1.426 177.561 176.117 0.030 0.000 1.263 276 I CA 0.485 61.770 61.300 -0.026 0.000 1.471 276 I CB -1.514 36.350 38.000 -0.227 0.000 1.089 276 I HN 0.203 nan 8.210 nan 0.000 0.468 277 D N 1.139 121.537 120.400 -0.002 0.000 2.144 277 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 277 D C 1.328 177.637 176.300 0.015 0.000 0.978 277 D CA 0.628 54.619 54.000 -0.015 0.000 0.833 277 D CB -0.141 40.636 40.800 -0.039 0.000 0.961 277 D HN 0.259 nan 8.370 nan 0.000 0.470 278 K N 0.595 121.024 120.400 0.048 0.000 2.511 278 K HA -0.135 4.185 4.320 -0.001 0.000 0.277 278 K C -0.564 176.143 176.600 0.178 0.000 1.025 278 K CA 0.031 56.341 56.287 0.038 0.000 1.112 278 K CB 0.280 32.718 32.500 -0.105 0.000 0.859 278 K HN -0.005 nan 8.250 nan 0.000 0.485 279 W N 6.384 127.678 121.300 -0.011 0.000 2.316 279 W HA 0.261 4.920 4.660 -0.001 0.000 0.308 279 W C -1.056 175.446 176.519 -0.029 0.000 1.106 279 W CA -1.198 56.174 57.345 0.045 0.000 1.262 279 W CB 0.079 29.581 29.460 0.070 0.000 1.233 279 W HN 0.401 nan 8.180 nan 0.000 0.447 280 F N 5.153 125.227 119.950 0.207 0.000 2.394 280 F HA 0.279 4.805 4.527 -0.001 0.000 0.340 280 F C -0.034 175.676 175.800 -0.151 0.000 1.105 280 F CA -0.390 57.672 58.000 0.104 0.000 1.124 280 F CB 0.533 39.576 39.000 0.070 0.000 1.145 280 F HN 0.007 nan 8.300 nan 0.000 0.505 281 F N 5.161 125.149 119.950 0.063 0.000 2.344 281 F HA 0.399 4.925 4.527 -0.001 0.000 0.344 281 F C -0.145 175.669 175.800 0.024 0.000 1.140 281 F CA -0.890 57.084 58.000 -0.043 0.000 1.256 281 F CB -0.289 38.585 39.000 -0.211 0.000 1.573 281 F HN 0.135 nan 8.300 nan 0.000 0.547 282 I N 0.000 120.650 120.570 0.133 0.000 2.984 282 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 282 I CA 0.000 61.359 61.300 0.098 0.000 1.566 282 I CB 0.000 38.051 38.000 0.085 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494