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 1huj_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT REETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF F 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 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.167 62.100 0.111 0.000 1.349 1 T CB 0.000 68.903 68.868 0.059 0.000 0.612 2 Y N 1.361 121.690 120.300 0.048 0.000 3.208 2 Y HA 0.379 4.932 4.550 0.005 0.000 0.205 2 Y C 1.525 177.473 175.900 0.080 0.000 0.923 2 Y CA 0.843 58.977 58.100 0.056 0.000 1.596 2 Y CB 0.782 39.270 38.460 0.047 0.000 1.478 2 Y HN 0.342 nan 8.280 nan 0.000 0.409 3 T N -1.749 112.976 114.554 0.285 0.000 2.724 3 T HA 0.643 4.998 4.350 0.007 0.000 0.274 3 T C -0.368 174.441 174.700 0.183 0.000 0.984 3 T CA -0.330 61.896 62.100 0.209 0.000 1.024 3 T CB 1.629 70.594 68.868 0.162 0.000 1.320 3 T HN 0.180 nan 8.240 nan 0.000 0.555 4 T N -1.264 113.387 114.554 0.163 0.000 2.916 4 T HA 0.734 5.088 4.350 0.007 0.000 0.292 4 T C -0.835 173.936 174.700 0.119 0.000 1.055 4 T CA -1.061 61.130 62.100 0.152 0.000 1.009 4 T CB 2.009 70.985 68.868 0.181 0.000 1.118 4 T HN 0.916 nan 8.240 nan 0.000 0.497 5 R N 1.320 121.900 120.500 0.134 0.000 2.502 5 R HA 0.361 4.705 4.340 0.007 0.000 0.298 5 R C -1.128 175.256 176.300 0.140 0.000 1.018 5 R CA -0.511 55.660 56.100 0.118 0.000 0.899 5 R CB 1.697 32.057 30.300 0.099 0.000 1.181 5 R HN 0.864 nan 8.270 nan 0.000 0.444 6 Q N 5.912 125.768 119.800 0.092 0.000 2.257 6 Q HA 0.329 4.673 4.340 0.007 0.000 0.255 6 Q C -0.698 175.347 176.000 0.075 0.000 0.920 6 Q CA -0.722 55.114 55.803 0.055 0.000 0.927 6 Q CB 1.075 29.871 28.738 0.096 0.000 1.229 6 Q HN 0.500 nan 8.270 nan 0.000 0.433 7 I N 3.026 123.628 120.570 0.054 0.000 2.460 7 I HA 0.606 4.780 4.170 0.007 0.000 0.298 7 I C 0.794 176.956 176.117 0.075 0.000 0.989 7 I CA 0.245 61.591 61.300 0.077 0.000 1.173 7 I CB 0.461 38.535 38.000 0.123 0.000 1.338 7 I HN 0.926 nan 8.210 nan 0.000 0.456 8 G N 4.097 112.961 108.800 0.107 0.000 2.795 8 G HA2 0.142 4.106 3.960 0.007 0.000 0.664 8 G HA3 0.142 4.106 3.960 0.007 0.000 0.664 8 G C -0.520 174.503 174.900 0.205 0.000 1.381 8 G CA -0.328 44.861 45.100 0.149 0.000 0.853 8 G HN 1.083 nan 8.290 nan 0.000 0.545 9 A N 0.262 123.186 122.820 0.173 0.000 2.310 9 A HA 0.735 5.059 4.320 0.007 0.000 0.299 9 A C 0.680 178.320 177.584 0.093 0.000 1.147 9 A CA 0.379 52.492 52.037 0.127 0.000 0.818 9 A CB 0.883 19.923 19.000 0.068 0.000 1.096 9 A HN 1.041 nan 8.150 nan 0.000 0.495 10 K N 1.820 122.182 120.400 -0.064 0.000 2.436 10 K HA 0.036 4.360 4.320 0.007 0.000 0.275 10 K C -0.432 175.985 176.600 -0.305 0.000 0.999 10 K CA 0.239 56.213 56.287 -0.523 0.000 0.980 10 K CB 0.030 32.279 32.500 -0.417 0.000 0.919 10 K HN 0.799 nan 8.250 nan 0.000 0.484 11 N N 1.553 120.019 118.700 -0.389 0.000 2.725 11 N HA -0.137 4.608 4.740 0.007 0.000 0.256 11 N C -1.492 174.008 175.510 -0.017 0.000 1.087 11 N CA 1.034 54.014 53.050 -0.116 0.000 0.690 11 N CB -1.288 37.222 38.487 0.038 0.000 0.891 11 N HN 0.646 nan 8.380 nan 0.000 0.553 12 T N 0.030 114.577 114.554 -0.012 0.000 3.087 12 T HA 0.251 4.605 4.350 0.007 0.000 0.351 12 T C 1.324 176.072 174.700 0.080 0.000 1.520 12 T CA -0.751 61.381 62.100 0.053 0.000 1.111 12 T CB 1.451 70.362 68.868 0.072 0.000 1.353 12 T HN 0.099 nan 8.240 nan 0.000 0.481 13 L N 1.258 122.519 121.223 0.064 0.000 2.261 13 L HA -0.096 4.248 4.340 0.007 0.000 0.216 13 L C 1.991 178.905 176.870 0.073 0.000 1.114 13 L CA 1.432 56.306 54.840 0.058 0.000 0.777 13 L CB -0.144 41.941 42.059 0.044 0.000 0.910 13 L HN 0.635 nan 8.230 nan 0.000 0.440 14 E N -1.330 118.925 120.200 0.092 0.000 2.435 14 E HA -0.091 4.263 4.350 0.007 0.000 0.195 14 E C 0.095 176.762 176.600 0.113 0.000 1.029 14 E CA -0.004 56.450 56.400 0.089 0.000 0.865 14 E CB -0.046 29.704 29.700 0.084 0.000 0.833 14 E HN 0.286 nan 8.360 nan 0.000 0.510 15 Y N 2.370 122.673 120.300 0.005 0.000 2.544 15 Y HA 0.063 4.617 4.550 0.006 0.000 0.330 15 Y C -0.323 175.563 175.900 -0.023 0.000 1.136 15 Y CA -0.006 58.094 58.100 -0.001 0.000 1.417 15 Y CB 0.197 38.651 38.460 -0.011 0.000 1.229 15 Y HN -0.256 nan 8.280 nan 0.000 0.532 16 K N 5.252 125.333 120.400 -0.532 0.000 2.498 16 K HA 0.641 4.965 4.320 0.007 0.000 0.254 16 K C -1.804 174.405 176.600 -0.652 0.000 0.933 16 K CA -1.120 54.827 56.287 -0.567 0.000 0.806 16 K CB 2.527 34.842 32.500 -0.308 0.000 1.301 16 K HN 0.347 nan 8.250 nan 0.000 0.432 17 V N 2.659 122.195 119.914 -0.630 0.000 2.604 17 V HA 0.424 4.548 4.120 0.007 0.000 0.305 17 V C -1.331 174.533 176.094 -0.383 0.000 1.043 17 V CA -0.818 61.265 62.300 -0.362 0.000 0.888 17 V CB 1.076 32.760 31.823 -0.231 0.000 0.995 17 V HN 0.600 nan 8.190 nan 0.000 0.429 18 Y N 3.473 123.737 120.300 -0.060 0.000 2.409 18 Y HA 0.596 5.150 4.550 0.006 0.000 0.339 18 Y C 0.355 176.261 175.900 0.010 0.000 1.033 18 Y CA -0.798 57.289 58.100 -0.022 0.000 1.094 18 Y CB 1.645 40.096 38.460 -0.015 0.000 1.210 18 Y HN 0.433 nan 8.280 nan 0.000 0.456 19 I N 3.146 123.814 120.570 0.163 0.000 2.416 19 I HA 0.156 4.330 4.170 0.007 0.000 0.288 19 I C -0.283 175.924 176.117 0.150 0.000 1.051 19 I CA -0.092 61.290 61.300 0.136 0.000 1.375 19 I CB 0.642 38.698 38.000 0.093 0.000 1.407 19 I HN 0.585 nan 8.210 nan 0.000 0.516 20 E N 6.063 126.348 120.200 0.141 0.000 2.191 20 E HA 0.331 4.685 4.350 0.007 0.000 0.274 20 E C -0.636 176.053 176.600 0.148 0.000 0.948 20 E CA -0.925 55.542 56.400 0.112 0.000 0.802 20 E CB 2.120 31.868 29.700 0.081 0.000 1.137 20 E HN 0.348 nan 8.360 nan 0.000 0.397 21 K N 2.927 123.389 120.400 0.104 0.000 2.367 21 K HA 0.083 4.407 4.320 0.007 0.000 0.263 21 K C -1.065 175.464 176.600 -0.118 0.000 1.000 21 K CA -0.341 56.007 56.287 0.101 0.000 0.891 21 K CB 0.483 33.061 32.500 0.130 0.000 1.117 21 K HN 0.446 nan 8.250 nan 0.000 0.443 22 D N 3.686 123.850 120.400 -0.393 0.000 2.723 22 D HA -0.195 4.449 4.640 0.007 0.000 0.236 22 D C 0.695 176.891 176.300 -0.173 0.000 1.138 22 D CA 1.699 55.451 54.000 -0.414 0.000 0.676 22 D CB -1.193 39.373 40.800 -0.391 0.000 1.069 22 D HN 1.080 nan 8.370 nan 0.000 0.430 23 G N -0.887 107.856 108.800 -0.095 0.000 2.258 23 G HA2 -0.335 3.629 3.960 0.007 0.000 0.233 23 G HA3 -0.335 3.629 3.960 0.007 0.000 0.233 23 G C 0.272 175.151 174.900 -0.035 0.000 1.006 23 G CA 0.451 45.522 45.100 -0.049 0.000 0.620 23 G HN 0.463 nan 8.290 nan 0.000 0.511 24 K N 2.151 122.528 120.400 -0.038 0.000 2.206 24 K HA 0.497 4.821 4.320 0.007 0.000 0.264 24 K C -2.634 173.961 176.600 -0.008 0.000 0.967 24 K CA -2.016 54.252 56.287 -0.032 0.000 0.844 24 K CB 2.433 34.912 32.500 -0.036 0.000 1.099 24 K HN 0.050 nan 8.250 nan 0.000 0.441 25 P HA -0.029 nan 4.420 nan 0.000 0.267 25 P C -0.392 176.931 177.300 0.038 0.000 1.205 25 P CA -0.236 62.865 63.100 0.002 0.000 0.765 25 P CB 0.790 32.417 31.700 -0.123 0.000 0.828 26 V N 0.159 120.131 119.914 0.097 0.000 3.158 26 V HA 0.634 4.758 4.120 0.007 0.000 0.315 26 V C 0.098 176.282 176.094 0.150 0.000 1.148 26 V CA -1.208 61.157 62.300 0.110 0.000 1.042 26 V CB 1.576 33.466 31.823 0.112 0.000 1.101 26 V HN 0.492 nan 8.190 nan 0.000 0.448 27 S N 0.770 116.564 115.700 0.158 0.000 2.505 27 S HA 0.516 4.991 4.470 0.007 0.000 0.276 27 S C 1.238 175.910 174.600 0.120 0.000 1.274 27 S CA 0.074 58.374 58.200 0.167 0.000 1.053 27 S CB 0.742 64.084 63.200 0.237 0.000 0.919 27 S HN 1.662 nan 8.310 nan 0.000 0.490 28 A N 5.355 128.224 122.820 0.082 0.000 2.119 28 A HA 0.093 4.417 4.320 0.007 0.000 0.217 28 A C 1.527 179.124 177.584 0.022 0.000 1.153 28 A CA 0.702 52.757 52.037 0.031 0.000 0.692 28 A CB -0.516 18.473 19.000 -0.018 0.000 0.799 28 A HN 0.860 nan 8.150 nan 0.000 0.458 29 F N -0.278 119.536 119.950 -0.228 0.000 2.270 29 F HA 0.093 4.624 4.527 0.007 0.000 0.295 29 F C 1.938 177.497 175.800 -0.400 0.000 1.087 29 F CA 1.462 59.213 58.000 -0.415 0.000 1.365 29 F CB -0.267 38.308 39.000 -0.708 0.000 1.056 29 F HN 0.448 nan 8.300 nan 0.000 0.506 30 H N -2.888 116.347 119.070 0.276 0.000 2.927 30 H HA 0.169 4.729 4.556 0.007 0.000 0.255 30 H C 0.928 176.386 175.328 0.216 0.000 0.974 30 H CA 0.500 56.722 56.048 0.291 0.000 1.199 30 H CB 0.417 30.361 29.762 0.303 0.000 1.447 30 H HN -0.009 nan 8.280 nan 0.000 0.467 31 D N 0.525 121.070 120.400 0.242 0.000 2.360 31 D HA 0.058 4.702 4.640 0.007 0.000 0.210 31 D C 0.075 176.444 176.300 0.115 0.000 1.047 31 D CA 0.340 54.456 54.000 0.193 0.000 0.854 31 D CB 0.828 41.736 40.800 0.181 0.000 0.936 31 D HN 0.232 nan 8.370 nan 0.000 0.514 32 I N 2.995 123.600 120.570 0.058 0.000 2.312 32 I HA 0.217 4.392 4.170 0.007 0.000 0.291 32 I C -2.298 173.790 176.117 -0.048 0.000 1.031 32 I CA -2.781 58.527 61.300 0.013 0.000 1.293 32 I CB 0.406 38.401 38.000 -0.009 0.000 1.403 32 I HN -0.377 nan 8.210 nan 0.000 0.484 33 P HA -0.002 nan 4.420 nan 0.000 0.265 33 P C 0.883 178.083 177.300 -0.168 0.000 1.193 33 P CA -0.293 62.773 63.100 -0.057 0.000 0.765 33 P CB 0.812 32.521 31.700 0.016 0.000 0.823 34 L N 4.373 125.402 121.223 -0.323 0.000 2.042 34 L HA -0.070 4.274 4.340 0.007 0.000 0.210 34 L C 0.196 176.752 176.870 -0.522 0.000 1.076 34 L CA 1.730 56.236 54.840 -0.558 0.000 0.749 34 L CB -1.106 40.363 42.059 -0.984 0.000 0.893 34 L HN 0.247 nan 8.230 nan 0.000 0.432 35 Y N -1.083 119.111 120.300 -0.178 0.000 2.320 35 Y HA 0.515 5.069 4.550 0.007 0.000 0.334 35 Y C 1.122 176.933 175.900 -0.148 0.000 1.055 35 Y CA -0.187 57.792 58.100 -0.201 0.000 1.143 35 Y CB 1.221 39.551 38.460 -0.217 0.000 1.193 35 Y HN 0.038 nan 8.280 nan 0.000 0.477 36 A N 1.326 124.129 122.820 -0.028 0.000 2.081 36 A HA 0.046 4.370 4.320 0.007 0.000 0.214 36 A C 0.147 177.711 177.584 -0.034 0.000 1.158 36 A CA 1.032 53.050 52.037 -0.031 0.000 0.724 36 A CB 0.169 19.139 19.000 -0.050 0.000 0.826 36 A HN 0.660 nan 8.150 nan 0.000 0.463 37 D N -1.172 119.197 120.400 -0.051 0.000 2.318 37 D HA 0.177 4.821 4.640 0.007 0.000 0.233 37 D C 0.481 176.693 176.300 -0.147 0.000 1.348 37 D CA -0.289 53.658 54.000 -0.089 0.000 0.983 37 D CB 1.158 41.899 40.800 -0.098 0.000 1.416 37 D HN -0.069 nan 8.370 nan 0.000 0.558 38 K N 2.363 122.632 120.400 -0.218 0.000 2.009 38 K HA -0.160 4.165 4.320 0.007 0.000 0.210 38 K C 1.398 177.750 176.600 -0.413 0.000 1.049 38 K CA 1.757 57.704 56.287 -0.567 0.000 0.929 38 K CB 0.017 32.124 32.500 -0.655 0.000 0.714 38 K HN 0.203 nan 8.250 nan 0.000 0.440 39 E N 0.265 120.307 120.200 -0.263 0.000 2.338 39 E HA -0.039 4.315 4.350 0.007 0.000 0.197 39 E C 0.748 177.247 176.600 -0.167 0.000 1.007 39 E CA 0.823 57.104 56.400 -0.198 0.000 0.849 39 E CB -0.084 29.533 29.700 -0.138 0.000 0.774 39 E HN 0.335 nan 8.360 nan 0.000 0.506 40 N N 0.297 118.894 118.700 -0.172 0.000 2.205 40 N HA 0.045 4.789 4.740 0.007 0.000 0.201 40 N C -0.513 174.879 175.510 -0.197 0.000 1.128 40 N CA 0.055 53.017 53.050 -0.147 0.000 0.867 40 N CB 0.405 38.824 38.487 -0.113 0.000 0.996 40 N HN 0.089 nan 8.380 nan 0.000 0.503 41 N N 0.769 119.296 118.700 -0.290 0.000 2.754 41 N HA -0.187 4.557 4.740 0.007 0.000 0.248 41 N C -0.736 174.360 175.510 -0.690 0.000 1.093 41 N CA 0.552 53.298 53.050 -0.507 0.000 0.699 41 N CB -1.433 36.868 38.487 -0.310 0.000 1.016 41 N HN 0.355 nan 8.380 nan 0.000 0.552 42 I N 1.185 121.487 120.570 -0.447 0.000 2.322 42 I HA 0.223 4.397 4.170 0.007 0.000 0.292 42 I C 0.560 176.454 176.117 -0.371 0.000 1.060 42 I CA -0.237 60.879 61.300 -0.308 0.000 1.309 42 I CB 0.145 38.057 38.000 -0.147 0.000 1.415 42 I HN -0.091 nan 8.210 nan 0.000 0.492 43 F N 4.270 124.097 119.950 -0.206 0.000 2.403 43 F HA 0.383 4.914 4.527 0.006 0.000 0.326 43 F C 0.711 176.375 175.800 -0.227 0.000 1.081 43 F CA -0.846 56.897 58.000 -0.429 0.000 1.041 43 F CB 0.554 38.948 39.000 -1.010 0.000 1.234 43 F HN 0.372 nan 8.300 nan 0.000 0.503 44 N N 2.478 121.154 118.700 -0.038 0.000 2.422 44 N HA 0.227 4.971 4.740 0.007 0.000 0.264 44 N C -0.793 174.792 175.510 0.125 0.000 1.063 44 N CA -0.191 52.864 53.050 0.009 0.000 0.959 44 N CB 1.395 39.858 38.487 -0.041 0.000 1.087 44 N HN 0.622 nan 8.380 nan 0.000 0.483 45 M N 2.570 122.256 119.600 0.143 0.000 2.238 45 M HA 0.275 4.759 4.480 0.007 0.000 0.350 45 M C -1.058 175.215 176.300 -0.046 0.000 1.138 45 M CA -0.757 54.604 55.300 0.100 0.000 1.040 45 M CB 0.964 33.557 32.600 -0.012 0.000 1.639 45 M HN 0.043 nan 8.290 nan 0.000 0.451 46 V N 6.232 126.096 119.914 -0.083 0.000 2.353 46 V HA 0.188 4.312 4.120 0.007 0.000 0.264 46 V C -0.075 175.922 176.094 -0.161 0.000 1.049 46 V CA -0.633 61.596 62.300 -0.119 0.000 0.896 46 V CB 0.816 32.576 31.823 -0.105 0.000 1.025 46 V HN 0.648 nan 8.190 nan 0.000 0.475 47 V N 5.601 125.409 119.914 -0.176 0.000 2.508 47 V HA 0.152 4.276 4.120 0.007 0.000 0.281 47 V C 0.971 176.986 176.094 -0.131 0.000 1.041 47 V CA 0.202 62.396 62.300 -0.177 0.000 1.016 47 V CB 0.953 32.640 31.823 -0.228 0.000 0.984 47 V HN 0.976 nan 8.190 nan 0.000 0.478 48 E N 3.993 124.135 120.200 -0.097 0.000 2.256 48 E HA 0.337 4.691 4.350 0.007 0.000 0.198 48 E C -0.111 176.432 176.600 -0.095 0.000 0.908 48 E CA 0.317 56.673 56.400 -0.074 0.000 0.915 48 E CB 0.680 30.356 29.700 -0.041 0.000 0.890 48 E HN 0.591 nan 8.360 nan 0.000 0.484 49 I N 2.452 122.938 120.570 -0.140 0.000 2.439 49 I HA 0.282 4.456 4.170 0.007 0.000 0.285 49 I C -2.607 173.400 176.117 -0.183 0.000 1.021 49 I CA -2.755 58.398 61.300 -0.246 0.000 1.091 49 I CB 2.031 39.665 38.000 -0.611 0.000 1.242 49 I HN -0.224 nan 8.210 nan 0.000 0.439 50 P HA 0.055 nan 4.420 nan 0.000 0.267 50 P C -0.429 176.797 177.300 -0.123 0.000 1.200 50 P CA -0.365 62.683 63.100 -0.087 0.000 0.772 50 P CB 0.516 32.209 31.700 -0.012 0.000 0.855 51 R N 2.612 122.999 120.500 -0.189 0.000 2.640 51 R HA -0.047 4.298 4.340 0.007 0.000 0.270 51 R C -0.087 176.099 176.300 -0.190 0.000 1.024 51 R CA 0.255 56.144 56.100 -0.352 0.000 1.085 51 R CB -0.218 29.655 30.300 -0.711 0.000 0.963 51 R HN 0.527 nan 8.270 nan 0.000 0.426 52 W N 0.846 122.108 121.300 -0.064 0.000 3.105 52 W HA -0.248 4.415 4.660 0.004 0.000 0.308 52 W C 0.006 176.357 176.519 -0.280 0.000 1.182 52 W CA 1.011 58.227 57.345 -0.216 0.000 0.612 52 W CB -2.833 26.568 29.460 -0.097 0.000 2.238 52 W HN 0.721 nan 8.180 nan 0.000 1.307 53 T N -2.720 111.874 114.554 0.067 0.000 2.910 53 T HA 0.665 5.020 4.350 0.007 0.000 0.279 53 T C 0.915 175.741 174.700 0.210 0.000 0.989 53 T CA 0.303 62.451 62.100 0.080 0.000 0.968 53 T CB 2.029 70.929 68.868 0.054 0.000 1.135 53 T HN -0.104 nan 8.240 nan 0.000 0.562 54 N N -0.358 118.494 118.700 0.254 0.000 2.503 54 N HA 0.357 5.101 4.740 0.007 0.000 0.210 54 N C 0.458 176.227 175.510 0.432 0.000 1.077 54 N CA 0.099 53.385 53.050 0.393 0.000 0.855 54 N CB 0.149 38.847 38.487 0.352 0.000 1.323 54 N HN 0.912 nan 8.380 nan 0.000 0.452 55 A N 1.302 124.295 122.820 0.289 0.000 2.548 55 A HA 0.015 4.339 4.320 0.007 0.000 0.247 55 A C 0.278 177.808 177.584 -0.089 0.000 1.067 55 A CA 0.292 52.285 52.037 -0.073 0.000 0.757 55 A CB -0.084 18.817 19.000 -0.166 0.000 0.996 55 A HN 0.181 nan 8.150 nan 0.000 0.504 56 K N 3.886 124.211 120.400 -0.125 0.000 2.183 56 K HA 0.402 4.726 4.320 0.007 0.000 0.272 56 K C -0.843 175.691 176.600 -0.110 0.000 1.113 56 K CA -0.022 56.234 56.287 -0.051 0.000 0.949 56 K CB -0.214 32.301 32.500 0.025 0.000 1.365 56 K HN 0.698 nan 8.250 nan 0.000 0.420 57 L N 3.716 124.857 121.223 -0.136 0.000 2.344 57 L HA 0.495 4.839 4.340 0.007 0.000 0.272 57 L C -0.074 176.753 176.870 -0.072 0.000 1.035 57 L CA -0.634 54.158 54.840 -0.080 0.000 0.807 57 L CB 1.438 43.468 42.059 -0.048 0.000 1.237 57 L HN 0.661 nan 8.230 nan 0.000 0.442 58 E N 1.951 122.120 120.200 -0.051 0.000 2.400 58 E HA 0.287 4.641 4.350 0.007 0.000 0.285 58 E C -1.304 175.252 176.600 -0.073 0.000 1.005 58 E CA -0.797 55.575 56.400 -0.046 0.000 0.816 58 E CB 1.580 31.268 29.700 -0.022 0.000 1.220 58 E HN 0.434 nan 8.360 nan 0.000 0.426 59 I N 2.615 123.127 120.570 -0.097 0.000 2.741 59 I HA -0.020 4.154 4.170 0.007 0.000 0.288 59 I C 0.333 176.400 176.117 -0.083 0.000 1.192 59 I CA 0.679 61.908 61.300 -0.119 0.000 1.426 59 I CB 0.280 38.172 38.000 -0.180 0.000 1.367 59 I HN 0.458 nan 8.210 nan 0.000 0.563 60 T N 6.089 120.610 114.554 -0.054 0.000 2.814 60 T HA 0.145 4.499 4.350 0.007 0.000 0.297 60 T C 1.222 175.970 174.700 0.080 0.000 0.956 60 T CA -0.762 61.341 62.100 0.004 0.000 1.123 60 T CB 0.887 69.757 68.868 0.002 0.000 0.902 60 T HN 0.689 nan 8.240 nan 0.000 0.528 61 R N 2.216 122.799 120.500 0.138 0.000 2.310 61 R HA 0.030 4.375 4.340 0.007 0.000 0.202 61 R C 1.065 177.497 176.300 0.220 0.000 0.933 61 R CA 0.663 56.950 56.100 0.311 0.000 1.054 61 R CB -0.027 30.529 30.300 0.427 0.000 0.985 61 R HN 0.848 nan 8.270 nan 0.000 0.489 62 E N 0.089 120.371 120.200 0.136 0.000 2.526 62 E HA 0.178 4.532 4.350 0.007 0.000 0.208 62 E C -0.559 176.090 176.600 0.081 0.000 0.997 62 E CA -0.384 56.076 56.400 0.100 0.000 0.961 62 E CB 0.451 30.199 29.700 0.080 0.000 1.030 62 E HN 0.289 nan 8.360 nan 0.000 0.483 63 E N 1.035 121.286 120.200 0.085 0.000 2.227 63 E HA 0.259 4.613 4.350 0.007 0.000 0.268 63 E C -0.934 175.729 176.600 0.104 0.000 0.907 63 E CA -0.929 55.517 56.400 0.076 0.000 0.786 63 E CB 1.934 31.663 29.700 0.048 0.000 1.191 63 E HN -0.004 nan 8.360 nan 0.000 0.411 64 T N 3.107 117.727 114.554 0.110 0.000 2.888 64 T HA 0.100 4.454 4.350 0.007 0.000 0.301 64 T C 1.047 175.857 174.700 0.184 0.000 1.001 64 T CA 0.037 62.210 62.100 0.122 0.000 1.147 64 T CB 0.027 68.946 68.868 0.086 0.000 0.931 64 T HN 0.549 nan 8.240 nan 0.000 0.541 65 L N 1.502 122.833 121.223 0.180 0.000 4.696 65 L HA -0.276 4.069 4.340 0.007 0.000 0.425 65 L C 0.385 177.365 176.870 0.184 0.000 1.115 65 L CA 0.052 55.021 54.840 0.214 0.000 0.996 65 L CB -1.810 40.405 42.059 0.260 0.000 2.077 65 L HN 0.905 nan 8.230 nan 0.000 0.792 66 N N -1.235 117.545 118.700 0.134 0.000 2.669 66 N HA -0.125 4.620 4.740 0.007 0.000 0.266 66 N C -1.861 173.612 175.510 -0.062 0.000 1.024 66 N CA 0.957 54.049 53.050 0.069 0.000 0.766 66 N CB -0.801 37.773 38.487 0.145 0.000 0.898 66 N HN 0.439 nan 8.380 nan 0.000 0.548 67 P HA 0.130 nan 4.420 nan 0.000 0.272 67 P C 0.506 177.617 177.300 -0.315 0.000 1.230 67 P CA -0.147 62.644 63.100 -0.515 0.000 0.788 67 P CB 0.764 31.853 31.700 -1.020 0.000 0.949 68 I N 3.074 123.456 120.570 -0.313 0.000 2.379 68 I HA 0.123 4.297 4.170 0.007 0.000 0.290 68 I C 0.951 176.920 176.117 -0.246 0.000 1.063 68 I CA -0.119 61.053 61.300 -0.214 0.000 1.351 68 I CB -0.020 37.887 38.000 -0.155 0.000 1.410 68 I HN 0.242 nan 8.210 nan 0.000 0.505 69 I N 3.844 124.328 120.570 -0.143 0.000 3.206 69 I HA 0.469 4.644 4.170 0.007 0.000 0.313 69 I C -0.682 175.440 176.117 0.010 0.000 1.103 69 I CA -1.223 60.030 61.300 -0.078 0.000 0.985 69 I CB 1.529 39.485 38.000 -0.074 0.000 1.240 69 I HN 0.595 nan 8.210 nan 0.000 0.464 70 Q N 1.693 121.530 119.800 0.060 0.000 2.288 70 Q HA 0.161 4.505 4.340 0.007 0.000 0.254 70 Q C -0.658 175.311 176.000 -0.051 0.000 0.932 70 Q CA -0.322 55.466 55.803 -0.024 0.000 0.902 70 Q CB 0.816 29.502 28.738 -0.087 0.000 1.203 70 Q HN 0.614 nan 8.270 nan 0.000 0.415 71 D N 1.801 122.160 120.400 -0.069 0.000 2.423 71 D HA 0.067 4.711 4.640 0.007 0.000 0.238 71 D C -0.706 175.556 176.300 -0.062 0.000 1.142 71 D CA 0.625 54.595 54.000 -0.050 0.000 0.884 71 D CB 0.798 41.576 40.800 -0.037 0.000 1.199 71 D HN 0.619 nan 8.370 nan 0.000 0.438 72 T N -0.401 114.133 114.554 -0.032 0.000 2.906 72 T HA 0.623 4.977 4.350 0.007 0.000 0.295 72 T C -0.665 174.029 174.700 -0.011 0.000 1.075 72 T CA -1.103 60.983 62.100 -0.023 0.000 1.005 72 T CB 1.855 70.717 68.868 -0.010 0.000 1.136 72 T HN 0.305 nan 8.240 nan 0.000 0.498 73 K N 0.874 121.271 120.400 -0.005 0.000 2.578 73 K HA 0.426 4.751 4.320 0.007 0.000 0.250 73 K C -0.719 175.883 176.600 0.004 0.000 0.955 73 K CA -0.727 55.559 56.287 -0.003 0.000 0.825 73 K CB 0.643 33.137 32.500 -0.010 0.000 1.151 73 K HN 0.778 nan 8.250 nan 0.000 0.432 74 K N 2.880 123.283 120.400 0.006 0.000 3.148 74 K HA -0.256 4.068 4.320 0.007 0.000 0.267 74 K C 0.535 177.143 176.600 0.013 0.000 0.996 74 K CA 0.726 57.019 56.287 0.009 0.000 0.737 74 K CB -1.741 30.762 32.500 0.007 0.000 1.308 74 K HN 1.167 nan 8.250 nan 0.000 0.470 75 G N -0.681 108.127 108.800 0.014 0.000 2.199 75 G HA2 -0.311 3.654 3.960 0.007 0.000 0.254 75 G HA3 -0.311 3.654 3.960 0.007 0.000 0.254 75 G C -0.116 174.798 174.900 0.024 0.000 0.982 75 G CA 0.483 45.594 45.100 0.019 0.000 0.632 75 G HN 0.173 nan 8.290 nan 0.000 0.529 76 K N 0.866 121.281 120.400 0.025 0.000 2.183 76 K HA 0.567 4.892 4.320 0.007 0.000 0.274 76 K C 0.985 177.604 176.600 0.031 0.000 1.009 76 K CA -0.697 55.614 56.287 0.041 0.000 0.888 76 K CB 1.509 34.037 32.500 0.048 0.000 1.078 76 K HN 0.321 nan 8.250 nan 0.000 0.459 77 L N 2.371 123.617 121.223 0.039 0.000 2.506 77 L HA 0.067 4.411 4.340 0.007 0.000 0.281 77 L C 0.750 177.588 176.870 -0.053 0.000 1.228 77 L CA 0.336 55.151 54.840 -0.041 0.000 0.850 77 L CB 0.077 42.106 42.059 -0.049 0.000 1.110 77 L HN 0.345 nan 8.230 nan 0.000 0.496 78 R N 1.734 122.104 120.500 -0.217 0.000 2.437 78 R HA 0.558 4.902 4.340 0.007 0.000 0.310 78 R C -1.455 174.685 176.300 -0.267 0.000 0.955 78 R CA -0.290 55.739 56.100 -0.118 0.000 0.851 78 R CB 1.037 31.295 30.300 -0.069 0.000 1.161 78 R HN 0.252 nan 8.270 nan 0.000 0.446 79 F N 2.142 122.105 119.950 0.020 0.000 2.546 79 F HA 0.424 4.955 4.527 0.006 0.000 0.320 79 F C -0.170 175.645 175.800 0.026 0.000 1.076 79 F CA -1.082 56.949 58.000 0.051 0.000 0.928 79 F CB 1.688 40.714 39.000 0.043 0.000 1.189 79 F HN 0.038 nan 8.300 nan 0.000 0.465 80 V N 4.043 124.117 119.914 0.266 0.000 2.498 80 V HA 0.391 4.515 4.120 0.007 0.000 0.279 80 V C 0.341 176.483 176.094 0.079 0.000 1.048 80 V CA -0.892 61.457 62.300 0.082 0.000 0.967 80 V CB 0.713 32.535 31.823 -0.001 0.000 0.988 80 V HN 0.560 nan 8.190 nan 0.000 0.473 81 R N 2.913 123.382 120.500 -0.051 0.000 2.649 81 R HA 0.286 4.630 4.340 0.007 0.000 0.270 81 R C -0.077 176.286 176.300 0.105 0.000 1.105 81 R CA -0.598 55.490 56.100 -0.019 0.000 1.193 81 R CB 0.048 30.144 30.300 -0.339 0.000 1.120 81 R HN 0.601 nan 8.270 nan 0.000 0.561 82 N N 0.422 119.292 118.700 0.283 0.000 2.408 82 N HA 0.111 4.855 4.740 0.007 0.000 0.257 82 N C -0.764 175.067 175.510 0.535 0.000 1.064 82 N CA 0.000 53.282 53.050 0.386 0.000 0.952 82 N CB 0.735 39.384 38.487 0.270 0.000 1.093 82 N HN 0.325 nan 8.380 nan 0.000 0.490 83 C N 3.707 123.257 119.300 0.418 0.000 2.264 83 C HA 0.281 4.745 4.460 0.007 0.000 0.322 83 C C 0.624 175.743 174.990 0.216 0.000 1.210 83 C CA -1.181 57.998 59.018 0.269 0.000 1.539 83 C CB -1.481 26.326 27.740 0.112 0.000 2.167 83 C HN 0.633 nan 8.230 nan 0.000 0.463 84 F N 7.022 126.767 119.950 -0.341 0.000 2.629 84 F HA 0.194 4.725 4.527 0.007 0.000 0.377 84 F C -1.053 174.492 175.800 -0.425 0.000 1.101 84 F CA -0.983 56.561 58.000 -0.760 0.000 1.301 84 F CB 0.864 38.940 39.000 -1.539 0.000 1.062 84 F HN 0.471 nan 8.300 nan 0.000 0.583 85 P HA 0.083 nan 4.420 nan 0.000 0.249 85 P C -1.131 175.891 177.300 -0.462 0.000 1.583 85 P CA 0.159 62.326 63.100 -1.555 0.000 0.988 85 P CB -0.357 30.430 31.700 -1.523 0.000 1.530 86 H N -0.401 118.776 119.070 0.178 0.000 2.481 86 H HA 0.293 4.853 4.556 0.006 0.000 0.339 86 H C 0.150 175.774 175.328 0.494 0.000 1.131 86 H CA -0.300 55.951 56.048 0.339 0.000 1.301 86 H CB 0.905 30.889 29.762 0.370 0.000 1.476 86 H HN 0.114 nan 8.280 nan 0.000 0.529 87 H N 2.168 121.455 119.070 0.362 0.000 2.638 87 H HA 0.309 4.869 4.556 0.006 0.000 0.303 87 H C 0.768 176.296 175.328 0.332 0.000 1.034 87 H CA -0.105 56.049 56.048 0.177 0.000 1.225 87 H CB 0.040 29.753 29.762 -0.083 0.000 1.394 87 H HN 1.009 nan 8.280 nan 0.000 0.477 88 G N 3.702 112.640 108.800 0.230 0.000 2.611 88 G HA2 -0.380 3.584 3.960 0.007 0.000 0.301 88 G HA3 -0.380 3.584 3.960 0.007 0.000 0.301 88 G C -0.699 174.382 174.900 0.302 0.000 1.233 88 G CA 0.461 45.683 45.100 0.203 0.000 0.993 88 G HN 0.644 nan 8.290 nan 0.000 0.553 89 Y N 1.153 121.521 120.300 0.112 0.000 2.319 89 Y HA 0.465 5.019 4.550 0.007 0.000 0.328 89 Y C 1.810 177.491 175.900 -0.364 0.000 1.133 89 Y CA 0.386 58.372 58.100 -0.191 0.000 1.265 89 Y CB 0.911 39.243 38.460 -0.213 0.000 1.218 89 Y HN 0.602 nan 8.280 nan 0.000 0.508 90 I N -1.001 119.161 120.570 -0.681 0.000 3.956 90 I HA 0.326 4.501 4.170 0.007 0.000 0.333 90 I C -0.582 175.023 176.117 -0.853 0.000 1.302 90 I CA -0.051 60.858 61.300 -0.652 0.000 1.122 90 I CB -0.101 37.511 38.000 -0.646 0.000 1.013 90 I HN 0.501 nan 8.210 nan 0.000 0.405 91 H N -0.252 118.601 119.070 -0.361 0.000 2.894 91 H HA 0.471 5.031 4.556 0.006 0.000 0.368 91 H C -0.628 174.566 175.328 -0.223 0.000 1.181 91 H CA -1.063 54.821 56.048 -0.274 0.000 1.146 91 H CB 0.505 30.151 29.762 -0.194 0.000 1.839 91 H HN -0.045 nan 8.280 nan 0.000 0.557 92 N N 1.424 120.073 118.700 -0.085 0.000 2.416 92 N HA -0.018 4.726 4.740 0.007 0.000 0.265 92 N C -1.141 174.339 175.510 -0.051 0.000 1.195 92 N CA 0.212 53.201 53.050 -0.101 0.000 0.943 92 N CB 0.144 38.549 38.487 -0.138 0.000 1.115 92 N HN 0.461 nan 8.380 nan 0.000 0.481 93 Y N 1.429 121.611 120.300 -0.196 0.000 2.328 93 Y HA 0.566 5.119 4.550 0.006 0.000 0.337 93 Y C 0.619 176.389 175.900 -0.218 0.000 1.008 93 Y CA -0.258 57.731 58.100 -0.185 0.000 1.129 93 Y CB 0.878 39.243 38.460 -0.158 0.000 1.185 93 Y HN 0.539 nan 8.280 nan 0.000 0.476 94 G N 2.245 110.858 108.800 -0.312 0.000 2.911 94 G HA2 0.796 4.760 3.960 0.007 0.000 0.299 94 G HA3 0.796 4.760 3.960 0.007 0.000 0.299 94 G C -1.980 172.664 174.900 -0.426 0.000 1.283 94 G CA -0.483 44.445 45.100 -0.286 0.000 0.805 94 G HN 0.916 nan 8.290 nan 0.000 0.548 95 A N -1.254 121.339 122.820 -0.379 0.000 2.587 95 A HA 0.737 5.061 4.320 0.007 0.000 0.293 95 A C -1.910 175.466 177.584 -0.348 0.000 1.087 95 A CA -0.596 51.204 52.037 -0.395 0.000 0.692 95 A CB 1.341 20.181 19.000 -0.266 0.000 1.291 95 A HN 0.558 nan 8.150 nan 0.000 0.407 96 F N 2.172 121.950 119.950 -0.286 0.000 2.411 96 F HA 0.465 4.996 4.527 0.006 0.000 0.350 96 F C -1.736 173.896 175.800 -0.280 0.000 1.114 96 F CA -2.445 55.369 58.000 -0.310 0.000 1.135 96 F CB 1.131 39.886 39.000 -0.409 0.000 1.120 96 F HN 0.277 nan 8.300 nan 0.000 0.495 97 P HA 0.025 nan 4.420 nan 0.000 0.272 97 P C -0.735 176.379 177.300 -0.310 0.000 1.230 97 P CA 0.020 63.036 63.100 -0.140 0.000 0.788 97 P CB 0.707 32.338 31.700 -0.116 0.000 0.949 98 Q N -2.472 117.029 119.800 -0.497 0.000 2.494 98 Q HA -0.150 4.194 4.340 0.007 0.000 0.272 98 Q C 0.015 175.724 176.000 -0.485 0.000 1.145 98 Q CA 1.159 56.157 55.803 -1.342 0.000 0.943 98 Q CB -2.431 25.506 28.738 -1.335 0.000 1.338 98 Q HN 0.822 nan 8.270 nan 0.000 0.492 99 T N -3.384 111.149 114.554 -0.036 0.000 2.916 99 T HA 0.758 5.112 4.350 0.007 0.000 0.292 99 T C -1.218 173.832 174.700 0.583 0.000 1.064 99 T CA -0.664 61.602 62.100 0.276 0.000 1.011 99 T CB 2.568 71.501 68.868 0.109 0.000 1.152 99 T HN 0.371 nan 8.240 nan 0.000 0.510 100 W N 0.696 122.199 121.300 0.339 0.000 3.818 100 W HA 0.433 5.097 4.660 0.006 0.000 0.283 100 W C -1.890 174.773 176.519 0.241 0.000 1.265 100 W CA -0.623 56.935 57.345 0.356 0.000 1.226 100 W CB 1.215 31.003 29.460 0.545 0.000 1.281 100 W HN 0.840 nan 8.180 nan 0.000 0.539 101 E N 4.033 124.064 120.200 -0.282 0.000 1.998 101 E HA 0.021 4.375 4.350 0.007 0.000 0.257 101 E C -0.475 175.596 176.600 -0.883 0.000 1.038 101 E CA -0.483 55.693 56.400 -0.373 0.000 0.869 101 E CB 0.609 30.239 29.700 -0.118 0.000 1.135 101 E HN 0.223 nan 8.360 nan 0.000 0.430 102 D N 4.158 123.903 120.400 -1.091 0.000 2.661 102 D HA -0.083 4.561 4.640 0.007 0.000 0.244 102 D C -1.319 174.684 176.300 -0.496 0.000 1.196 102 D CA -1.073 52.261 54.000 -1.111 0.000 0.881 102 D CB 0.893 41.366 40.800 -0.544 0.000 1.141 102 D HN 0.224 nan 8.370 nan 0.000 0.530 103 P HA -0.058 nan 4.420 nan 0.000 0.233 103 P C 0.254 177.518 177.300 -0.060 0.000 1.167 103 P CA 0.536 63.563 63.100 -0.122 0.000 0.770 103 P CB 0.370 32.058 31.700 -0.020 0.000 0.837 104 N N -0.197 118.467 118.700 -0.061 0.000 2.276 104 N HA 0.124 4.868 4.740 0.007 0.000 0.212 104 N C -0.144 175.359 175.510 -0.012 0.000 1.127 104 N CA 0.151 53.196 53.050 -0.008 0.000 0.834 104 N CB 1.036 39.544 38.487 0.034 0.000 1.014 104 N HN 0.067 nan 8.380 nan 0.000 0.491 105 V N -0.235 119.659 119.914 -0.034 0.000 2.841 105 V HA 0.396 4.520 4.120 0.007 0.000 0.310 105 V C -0.482 175.625 176.094 0.021 0.000 1.090 105 V CA -0.693 61.605 62.300 -0.004 0.000 0.930 105 V CB 2.503 34.318 31.823 -0.014 0.000 1.014 105 V HN -0.066 nan 8.190 nan 0.000 0.425 106 S N 1.390 117.124 115.700 0.056 0.000 2.536 106 S HA 0.546 5.020 4.470 0.007 0.000 0.287 106 S C -1.086 173.611 174.600 0.161 0.000 1.101 106 S CA -0.504 57.748 58.200 0.087 0.000 0.950 106 S CB 1.080 64.311 63.200 0.052 0.000 1.056 106 S HN 0.835 nan 8.310 nan 0.000 0.481 107 H N 3.889 123.015 119.070 0.094 0.000 2.482 107 H HA 0.377 4.937 4.556 0.007 0.000 0.344 107 H C -1.882 173.509 175.328 0.105 0.000 1.151 107 H CA -1.918 54.218 56.048 0.147 0.000 1.300 107 H CB 1.980 31.907 29.762 0.274 0.000 1.494 107 H HN 0.409 nan 8.280 nan 0.000 0.542 108 P HA 0.020 nan 4.420 nan 0.000 0.225 108 P C 1.031 178.338 177.300 0.011 0.000 1.142 108 P CA 0.459 63.523 63.100 -0.061 0.000 0.894 108 P CB 0.607 32.250 31.700 -0.095 0.000 0.895 109 E N 0.662 120.863 120.200 0.002 0.000 2.204 109 E HA -0.041 4.314 4.350 0.007 0.000 0.194 109 E C -0.258 176.549 176.600 0.347 0.000 0.989 109 E CA 0.977 57.537 56.400 0.266 0.000 0.824 109 E CB -0.078 29.909 29.700 0.479 0.000 0.756 109 E HN 0.123 nan 8.360 nan 0.000 0.477 110 T N 1.059 115.898 114.554 0.474 0.000 3.241 110 T HA 0.266 4.620 4.350 0.007 0.000 0.387 110 T C -0.745 174.020 174.700 0.108 0.000 1.451 110 T CA -0.626 61.555 62.100 0.136 0.000 1.363 110 T CB 0.872 69.690 68.868 -0.083 0.000 1.074 110 T HN -0.027 nan 8.240 nan 0.000 0.598 111 K N 2.735 123.161 120.400 0.043 0.000 1.948 111 K HA 0.436 4.760 4.320 0.007 0.000 0.231 111 K C 0.090 176.687 176.600 -0.005 0.000 1.136 111 K CA -0.173 56.131 56.287 0.028 0.000 1.185 111 K CB -0.348 32.157 32.500 0.008 0.000 1.090 111 K HN 0.711 nan 8.250 nan 0.000 0.302 112 A N 0.951 123.778 122.820 0.013 0.000 2.590 112 A HA 0.380 4.704 4.320 0.007 0.000 0.296 112 A C -0.425 177.158 177.584 -0.001 0.000 1.050 112 A CA -1.022 50.998 52.037 -0.028 0.000 0.697 112 A CB 0.651 19.589 19.000 -0.103 0.000 1.277 112 A HN 0.239 nan 8.150 nan 0.000 0.411 113 V N 0.145 120.048 119.914 -0.017 0.000 3.369 113 V HA 0.911 5.035 4.120 0.007 0.000 0.309 113 V C 1.038 177.110 176.094 -0.036 0.000 1.069 113 V CA -0.143 62.150 62.300 -0.012 0.000 1.042 113 V CB 0.634 32.444 31.823 -0.021 0.000 1.192 113 V HN 1.926 nan 8.190 nan 0.000 0.447 114 G N 0.553 109.315 108.800 -0.063 0.000 2.614 114 G HA2 0.277 4.241 3.960 0.007 0.000 0.239 114 G HA3 0.277 4.241 3.960 0.007 0.000 0.239 114 G C 0.108 174.957 174.900 -0.085 0.000 1.240 114 G CA 0.387 45.424 45.100 -0.105 0.000 0.842 114 G HN 1.120 nan 8.290 nan 0.000 0.584 115 D N -1.501 118.861 120.400 -0.063 0.000 2.342 115 D HA -0.026 4.618 4.640 0.007 0.000 0.221 115 D C 0.916 177.237 176.300 0.036 0.000 1.101 115 D CA -0.396 53.596 54.000 -0.014 0.000 0.837 115 D CB -0.447 40.351 40.800 -0.002 0.000 0.938 115 D HN 0.648 nan 8.370 nan 0.000 0.508 116 N N -0.330 118.365 118.700 -0.008 0.000 2.850 116 N HA -0.138 4.606 4.740 0.007 0.000 0.249 116 N C -1.199 174.587 175.510 0.461 0.000 1.060 116 N CA 0.586 53.770 53.050 0.224 0.000 0.825 116 N CB -0.393 38.284 38.487 0.318 0.000 1.132 116 N HN 0.253 nan 8.380 nan 0.000 0.564 117 D N -0.374 120.178 120.400 0.253 0.000 2.423 117 D HA 0.431 5.075 4.640 0.007 0.000 0.235 117 D C -2.444 173.971 176.300 0.192 0.000 1.011 117 D CA -1.254 52.880 54.000 0.225 0.000 0.963 117 D CB 1.517 42.357 40.800 0.067 0.000 1.349 117 D HN -0.050 nan 8.370 nan 0.000 0.508 118 P HA 0.030 nan 4.420 nan 0.000 0.267 118 P C 0.059 177.330 177.300 -0.049 0.000 1.201 118 P CA -0.001 63.059 63.100 -0.068 0.000 0.775 118 P CB 0.629 32.122 31.700 -0.345 0.000 0.854 119 I N 2.360 122.910 120.570 -0.034 0.000 2.556 119 I HA 0.011 4.185 4.170 0.007 0.000 0.284 119 I C 0.227 176.204 176.117 -0.233 0.000 1.114 119 I CA -0.010 61.244 61.300 -0.077 0.000 1.418 119 I CB 0.218 38.189 38.000 -0.047 0.000 1.394 119 I HN 0.226 nan 8.210 nan 0.000 0.552 120 D N 7.005 127.254 120.400 -0.251 0.000 2.389 120 D HA 0.197 4.841 4.640 0.007 0.000 0.247 120 D C -0.601 175.336 176.300 -0.605 0.000 1.128 120 D CA 0.169 53.898 54.000 -0.452 0.000 0.884 120 D CB 1.586 42.139 40.800 -0.412 0.000 1.194 120 D HN 0.133 nan 8.370 nan 0.000 0.441 121 V N 3.386 122.827 119.914 -0.788 0.000 2.483 121 V HA 0.264 4.388 4.120 0.007 0.000 0.297 121 V C 0.124 175.796 176.094 -0.703 0.000 1.027 121 V CA -0.816 61.002 62.300 -0.802 0.000 0.855 121 V CB 1.599 32.774 31.823 -1.079 0.000 0.995 121 V HN 0.303 nan 8.190 nan 0.000 0.424 122 L N 4.117 124.986 121.223 -0.589 0.000 2.259 122 L HA 0.521 4.865 4.340 0.007 0.000 0.288 122 L C 0.406 177.039 176.870 -0.395 0.000 1.051 122 L CA -0.121 54.404 54.840 -0.525 0.000 0.824 122 L CB 0.837 42.455 42.059 -0.736 0.000 1.206 122 L HN 0.601 nan 8.230 nan 0.000 0.429 123 E N 4.531 124.556 120.200 -0.293 0.000 2.229 123 E HA 0.149 4.503 4.350 0.007 0.000 0.283 123 E C 0.505 176.997 176.600 -0.180 0.000 1.030 123 E CA -0.298 55.968 56.400 -0.224 0.000 0.836 123 E CB 1.630 31.217 29.700 -0.187 0.000 1.068 123 E HN 0.710 nan 8.360 nan 0.000 0.401 124 I N 1.508 121.949 120.570 -0.214 0.000 3.928 124 I HA 0.370 4.544 4.170 0.007 0.000 0.335 124 I C 0.868 176.879 176.117 -0.177 0.000 1.325 124 I CA -0.628 60.527 61.300 -0.241 0.000 1.107 124 I CB 0.418 38.134 38.000 -0.473 0.000 1.014 124 I HN 0.277 nan 8.210 nan 0.000 0.400 125 G N 1.982 110.724 108.800 -0.096 0.000 2.653 125 G HA2 0.119 4.083 3.960 0.007 0.000 0.265 125 G HA3 0.119 4.083 3.960 0.007 0.000 0.265 125 G C 0.755 175.683 174.900 0.046 0.000 1.237 125 G CA 0.242 45.356 45.100 0.024 0.000 0.946 125 G HN 0.602 nan 8.290 nan 0.000 0.522 126 E N -1.332 118.917 120.200 0.082 0.000 2.112 126 E HA -0.032 4.322 4.350 0.007 0.000 0.190 126 E C 0.570 177.185 176.600 0.024 0.000 0.979 126 E CA 0.837 57.279 56.400 0.070 0.000 0.814 126 E CB -0.250 29.502 29.700 0.085 0.000 0.762 126 E HN 0.260 nan 8.360 nan 0.000 0.460 127 T N 2.241 116.804 114.554 0.015 0.000 2.832 127 T HA 0.314 4.668 4.350 0.007 0.000 0.296 127 T C 0.333 175.017 174.700 -0.026 0.000 0.968 127 T CA -0.448 61.660 62.100 0.014 0.000 1.107 127 T CB 0.949 69.834 68.868 0.029 0.000 0.916 127 T HN 0.092 nan 8.240 nan 0.000 0.517 128 I N 2.830 123.392 120.570 -0.014 0.000 2.471 128 I HA 0.344 4.519 4.170 0.007 0.000 0.286 128 I C 0.973 177.095 176.117 0.008 0.000 1.079 128 I CA -0.490 60.784 61.300 -0.043 0.000 1.398 128 I CB 0.476 38.479 38.000 0.005 0.000 1.403 128 I HN 0.671 nan 8.210 nan 0.000 0.530 129 A N 6.873 129.674 122.820 -0.032 0.000 2.246 129 A HA 0.622 4.946 4.320 0.007 0.000 0.291 129 A C -0.781 176.834 177.584 0.052 0.000 1.103 129 A CA -0.301 51.717 52.037 -0.031 0.000 0.844 129 A CB 0.546 19.465 19.000 -0.135 0.000 1.136 129 A HN 0.676 nan 8.150 nan 0.000 0.500 130 Y N -2.038 118.250 120.300 -0.019 0.000 2.487 130 Y HA 0.646 5.202 4.550 0.010 0.000 0.337 130 Y C 0.193 176.088 175.900 -0.008 0.000 1.076 130 Y CA -1.012 57.085 58.100 -0.004 0.000 1.115 130 Y CB 0.263 38.731 38.460 0.013 0.000 1.235 130 Y HN 0.438 nan 8.280 nan 0.000 0.468 131 T N 3.004 117.657 114.554 0.165 0.000 2.831 131 T HA 0.357 4.711 4.350 0.007 0.000 0.291 131 T C 1.111 175.868 174.700 0.095 0.000 0.981 131 T CA 1.612 63.760 62.100 0.081 0.000 1.174 131 T CB -0.250 68.699 68.868 0.135 0.000 0.929 131 T HN 1.397 nan 8.240 nan 0.000 0.532 132 G N 2.961 111.741 108.800 -0.033 0.000 2.176 132 G HA2 -0.236 3.728 3.960 0.007 0.000 0.232 132 G HA3 -0.236 3.728 3.960 0.007 0.000 0.232 132 G C 0.117 174.958 174.900 -0.099 0.000 0.986 132 G CA 0.145 45.230 45.100 -0.024 0.000 0.643 132 G HN 0.835 nan 8.290 nan 0.000 0.522 133 Q N 0.494 120.053 119.800 -0.401 0.000 2.364 133 Q HA 0.460 4.804 4.340 0.007 0.000 0.267 133 Q C -0.266 175.542 176.000 -0.319 0.000 0.999 133 Q CA -0.066 55.324 55.803 -0.689 0.000 0.886 133 Q CB 0.904 28.759 28.738 -1.472 0.000 1.243 133 Q HN 0.299 nan 8.270 nan 0.000 0.415 134 V N 5.486 125.279 119.914 -0.202 0.000 2.334 134 V HA 0.305 4.430 4.120 0.007 0.000 0.281 134 V C -0.432 175.590 176.094 -0.120 0.000 1.016 134 V CA -0.505 61.721 62.300 -0.124 0.000 0.832 134 V CB 0.940 32.721 31.823 -0.069 0.000 0.999 134 V HN 0.803 nan 8.190 nan 0.000 0.439 135 K N 3.525 123.861 120.400 -0.107 0.000 2.281 135 K HA 0.824 5.148 4.320 0.007 0.000 0.242 135 K C -0.985 175.597 176.600 -0.029 0.000 0.971 135 K CA -1.122 55.119 56.287 -0.077 0.000 0.834 135 K CB 1.839 34.283 32.500 -0.093 0.000 1.181 135 K HN 0.283 nan 8.250 nan 0.000 0.435 136 Q N 1.267 121.053 119.800 -0.022 0.000 2.322 136 Q HA 0.320 4.664 4.340 0.007 0.000 0.256 136 Q C -0.629 175.385 176.000 0.023 0.000 0.960 136 Q CA -0.607 55.196 55.803 0.001 0.000 0.934 136 Q CB 1.663 30.388 28.738 -0.023 0.000 1.200 136 Q HN 0.559 nan 8.270 nan 0.000 0.435 137 V N -0.575 119.390 119.914 0.085 0.000 3.001 137 V HA 0.809 4.933 4.120 0.007 0.000 0.314 137 V C -0.961 175.232 176.094 0.164 0.000 1.099 137 V CA -1.272 61.092 62.300 0.106 0.000 0.989 137 V CB 2.148 34.045 31.823 0.123 0.000 1.040 137 V HN 0.743 nan 8.190 nan 0.000 0.434 138 K N 2.533 123.008 120.400 0.125 0.000 2.207 138 K HA 0.909 5.233 4.320 0.007 0.000 0.255 138 K C -0.289 176.417 176.600 0.177 0.000 0.941 138 K CA -0.325 56.053 56.287 0.152 0.000 0.825 138 K CB 2.122 34.655 32.500 0.056 0.000 1.119 138 K HN 1.251 nan 8.250 nan 0.000 0.430 139 A N 3.464 126.442 122.820 0.263 0.000 2.388 139 A HA 0.346 4.670 4.320 0.007 0.000 0.257 139 A C 0.392 178.025 177.584 0.082 0.000 1.095 139 A CA -0.704 51.434 52.037 0.168 0.000 0.791 139 A CB -0.079 19.047 19.000 0.210 0.000 1.029 139 A HN 0.891 nan 8.150 nan 0.000 0.489 140 L N 1.459 122.696 121.223 0.025 0.000 2.717 140 L HA 0.449 4.793 4.340 0.007 0.000 0.239 140 L C 1.054 177.929 176.870 0.008 0.000 1.086 140 L CA 0.591 55.437 54.840 0.009 0.000 0.897 140 L CB 0.352 42.395 42.059 -0.026 0.000 1.214 140 L HN 0.910 nan 8.230 nan 0.000 0.508 141 G N 0.095 108.894 108.800 -0.002 0.000 2.320 141 G HA2 0.465 4.429 3.960 0.007 0.000 0.296 141 G HA3 0.465 4.429 3.960 0.007 0.000 0.296 141 G C -2.207 172.693 174.900 0.000 0.000 1.306 141 G CA -0.372 44.729 45.100 0.002 0.000 0.836 141 G HN -0.130 nan 8.290 nan 0.000 0.517 142 I N -0.172 120.417 120.570 0.032 0.000 2.710 142 I HA 0.567 4.742 4.170 0.007 0.000 0.290 142 I C -0.784 175.440 176.117 0.177 0.000 1.318 142 I CA -0.848 60.511 61.300 0.100 0.000 1.045 142 I CB 1.836 39.934 38.000 0.163 0.000 1.307 142 I HN 0.621 nan 8.210 nan 0.000 0.424 143 M N 5.844 125.550 119.600 0.176 0.000 2.598 143 M HA 0.719 5.203 4.480 0.007 0.000 0.317 143 M C -0.482 175.961 176.300 0.239 0.000 1.201 143 M CA -0.700 54.733 55.300 0.221 0.000 0.971 143 M CB 2.067 34.759 32.600 0.152 0.000 1.657 143 M HN 0.639 nan 8.290 nan 0.000 0.470 144 A N 2.783 125.677 122.820 0.122 0.000 2.409 144 A HA 0.631 4.955 4.320 0.007 0.000 0.300 144 A C -1.290 176.086 177.584 -0.348 0.000 1.273 144 A CA -0.559 51.270 52.037 -0.346 0.000 0.774 144 A CB 0.549 19.027 19.000 -0.869 0.000 1.144 144 A HN 0.753 nan 8.150 nan 0.000 0.472 145 L N 2.124 123.093 121.223 -0.424 0.000 2.395 145 L HA 0.536 4.880 4.340 0.007 0.000 0.269 145 L C -0.269 176.344 176.870 -0.428 0.000 1.133 145 L CA -0.137 54.379 54.840 -0.540 0.000 0.812 145 L CB 1.066 42.792 42.059 -0.554 0.000 1.125 145 L HN 0.637 nan 8.230 nan 0.000 0.452 146 L N 3.878 124.887 121.223 -0.356 0.000 2.709 146 L HA 0.298 4.642 4.340 0.007 0.000 0.236 146 L C -0.649 176.108 176.870 -0.189 0.000 1.266 146 L CA -0.397 54.280 54.840 -0.271 0.000 0.987 146 L CB 0.345 42.262 42.059 -0.237 0.000 1.306 146 L HN 0.509 nan 8.230 nan 0.000 0.467 147 D N 3.124 123.425 120.400 -0.165 0.000 2.346 147 D HA 0.084 4.728 4.640 0.007 0.000 0.267 147 D C 0.188 176.435 176.300 -0.087 0.000 1.320 147 D CA 0.120 54.058 54.000 -0.104 0.000 0.951 147 D CB 0.340 41.099 40.800 -0.068 0.000 1.079 147 D HN 0.390 nan 8.370 nan 0.000 0.509 148 E N 1.416 121.569 120.200 -0.078 0.000 2.194 148 E HA -0.180 4.174 4.350 0.007 0.000 0.206 148 E C 1.158 177.724 176.600 -0.057 0.000 1.712 148 E CA 0.675 57.039 56.400 -0.060 0.000 0.709 148 E CB -1.669 28.004 29.700 -0.045 0.000 0.986 148 E HN 0.684 nan 8.360 nan 0.000 0.310 149 G N 1.176 109.938 108.800 -0.063 0.000 2.196 149 G HA2 -0.418 3.546 3.960 0.007 0.000 0.268 149 G HA3 -0.418 3.546 3.960 0.007 0.000 0.268 149 G C 0.031 174.895 174.900 -0.061 0.000 0.975 149 G CA 0.752 45.821 45.100 -0.053 0.000 0.648 149 G HN 0.952 nan 8.290 nan 0.000 0.538 150 E N 0.248 120.399 120.200 -0.082 0.000 2.234 150 E HA 0.558 4.912 4.350 0.007 0.000 0.266 150 E C -0.917 175.587 176.600 -0.160 0.000 0.877 150 E CA -0.743 55.601 56.400 -0.093 0.000 0.758 150 E CB 1.449 31.110 29.700 -0.065 0.000 1.170 150 E HN 0.006 nan 8.360 nan 0.000 0.415 151 T N 2.814 117.245 114.554 -0.204 0.000 2.752 151 T HA 0.073 4.427 4.350 0.007 0.000 0.295 151 T C -0.616 173.841 174.700 -0.404 0.000 0.923 151 T CA -0.013 61.842 62.100 -0.408 0.000 1.112 151 T CB 0.340 68.877 68.868 -0.552 0.000 0.884 151 T HN 0.390 nan 8.240 nan 0.000 0.525 152 D N 3.635 123.786 120.400 -0.415 0.000 2.493 152 D HA 0.235 4.880 4.640 0.007 0.000 0.235 152 D C -0.584 175.536 176.300 -0.300 0.000 1.117 152 D CA -0.775 53.066 54.000 -0.264 0.000 0.930 152 D CB 0.215 40.909 40.800 -0.177 0.000 1.010 152 D HN 0.439 nan 8.370 nan 0.000 0.514 153 W N 3.214 124.434 121.300 -0.134 0.000 2.158 153 W HA 0.264 4.928 4.660 0.006 0.000 0.339 153 W C 0.811 177.206 176.519 -0.207 0.000 1.294 153 W CA -0.401 56.866 57.345 -0.131 0.000 1.231 153 W CB 0.757 30.160 29.460 -0.094 0.000 1.143 153 W HN -0.047 nan 8.180 nan 0.000 0.571 154 K N 2.738 123.153 120.400 0.024 0.000 2.640 154 K HA 0.304 4.629 4.320 0.007 0.000 0.245 154 K C -1.067 175.438 176.600 -0.158 0.000 0.962 154 K CA -0.861 55.306 56.287 -0.199 0.000 0.896 154 K CB 1.292 33.564 32.500 -0.380 0.000 1.147 154 K HN 0.212 nan 8.250 nan 0.000 0.445 155 V N 4.393 124.171 119.914 -0.226 0.000 2.585 155 V HA 0.132 4.256 4.120 0.007 0.000 0.296 155 V C 0.717 176.649 176.094 -0.270 0.000 1.035 155 V CA -0.173 62.000 62.300 -0.213 0.000 1.084 155 V CB 0.292 31.947 31.823 -0.281 0.000 0.953 155 V HN 0.518 nan 8.190 nan 0.000 0.483 156 I N 4.871 125.328 120.570 -0.190 0.000 2.304 156 I HA 0.626 4.800 4.170 0.007 0.000 0.291 156 I C 0.414 176.429 176.117 -0.170 0.000 1.018 156 I CA 0.400 61.571 61.300 -0.215 0.000 1.260 156 I CB 1.114 39.014 38.000 -0.168 0.000 1.390 156 I HN 0.746 nan 8.210 nan 0.000 0.475 157 A N 7.101 129.800 122.820 -0.202 0.000 2.485 157 A HA 0.893 5.217 4.320 0.007 0.000 0.292 157 A C -1.217 176.281 177.584 -0.143 0.000 1.147 157 A CA -0.605 51.358 52.037 -0.124 0.000 0.750 157 A CB 1.733 20.677 19.000 -0.094 0.000 1.331 157 A HN 0.653 nan 8.150 nan 0.000 0.419 158 I N 0.216 120.737 120.570 -0.081 0.000 2.686 158 I HA 0.284 4.458 4.170 0.007 0.000 0.295 158 I C -0.985 175.111 176.117 -0.036 0.000 1.114 158 I CA -0.628 60.621 61.300 -0.084 0.000 1.038 158 I CB 1.818 39.765 38.000 -0.087 0.000 1.238 158 I HN 0.765 nan 8.210 nan 0.000 0.420 159 D N 5.189 125.566 120.400 -0.039 0.000 2.493 159 D HA -0.009 4.635 4.640 0.007 0.000 0.240 159 D C 1.010 177.303 176.300 -0.013 0.000 1.142 159 D CA 0.430 54.416 54.000 -0.024 0.000 0.872 159 D CB 1.175 41.957 40.800 -0.029 0.000 1.173 159 D HN 0.458 nan 8.370 nan 0.000 0.467 160 I N 3.666 124.231 120.570 -0.009 0.000 2.756 160 I HA -0.195 3.979 4.170 0.007 0.000 0.262 160 I C 1.776 177.886 176.117 -0.013 0.000 1.225 160 I CA 0.696 61.989 61.300 -0.011 0.000 1.472 160 I CB -0.089 37.902 38.000 -0.015 0.000 1.094 160 I HN 0.393 nan 8.210 nan 0.000 0.454 161 N N -0.227 118.467 118.700 -0.011 0.000 2.280 161 N HA -0.028 4.716 4.740 0.007 0.000 0.192 161 N C 0.407 175.916 175.510 -0.001 0.000 1.109 161 N CA 0.166 53.212 53.050 -0.007 0.000 0.855 161 N CB -0.023 38.461 38.487 -0.005 0.000 0.974 161 N HN 0.372 nan 8.380 nan 0.000 0.482 162 D N 1.834 122.234 120.400 0.000 0.000 2.424 162 D HA 0.038 4.683 4.640 0.007 0.000 0.244 162 D C -1.529 174.774 176.300 0.004 0.000 1.134 162 D CA -1.541 52.465 54.000 0.011 0.000 0.881 162 D CB 2.027 42.842 40.800 0.024 0.000 1.191 162 D HN -0.056 nan 8.370 nan 0.000 0.445 163 P HA -0.140 nan 4.420 nan 0.000 0.217 163 P C 1.145 178.427 177.300 -0.030 0.000 1.148 163 P CA 0.546 63.642 63.100 -0.007 0.000 0.828 163 P CB 0.268 31.969 31.700 0.001 0.000 0.783 164 L N -1.780 119.423 121.223 -0.033 0.000 2.567 164 L HA 0.247 4.592 4.340 0.007 0.000 0.225 164 L C 2.064 178.873 176.870 -0.101 0.000 1.119 164 L CA 0.450 55.231 54.840 -0.099 0.000 0.871 164 L CB -1.540 40.471 42.059 -0.080 0.000 1.036 164 L HN -0.152 nan 8.230 nan 0.000 0.459 165 A N 0.603 123.397 122.820 -0.044 0.000 1.940 165 A HA -0.103 4.222 4.320 0.007 0.000 0.219 165 A C -0.131 177.425 177.584 -0.047 0.000 1.176 165 A CA 1.575 53.592 52.037 -0.035 0.000 0.631 165 A CB -1.695 17.294 19.000 -0.018 0.000 0.814 165 A HN 0.345 nan 8.150 nan 0.000 0.446 166 P HA -0.160 nan 4.420 nan 0.000 0.218 166 P C 1.135 178.403 177.300 -0.053 0.000 1.148 166 P CA 1.211 64.286 63.100 -0.042 0.000 0.822 166 P CB 0.007 31.686 31.700 -0.035 0.000 0.784 167 K N -1.379 118.953 120.400 -0.114 0.000 2.365 167 K HA 0.094 4.418 4.320 0.007 0.000 0.197 167 K C 0.595 177.127 176.600 -0.112 0.000 1.042 167 K CA 0.455 56.651 56.287 -0.152 0.000 0.987 167 K CB -0.093 32.159 32.500 -0.413 0.000 0.779 167 K HN 0.255 nan 8.250 nan 0.000 0.484 168 L N 1.039 122.206 121.223 -0.093 0.000 2.322 168 L HA 0.271 4.615 4.340 0.007 0.000 0.281 168 L C 1.056 177.934 176.870 0.013 0.000 1.014 168 L CA -0.211 54.623 54.840 -0.009 0.000 0.815 168 L CB 1.557 43.615 42.059 -0.001 0.000 1.247 168 L HN 0.013 nan 8.230 nan 0.000 0.421 169 N N -0.255 118.468 118.700 0.039 0.000 2.072 169 N HA 0.032 4.776 4.740 0.007 0.000 0.246 169 N C -0.706 174.826 175.510 0.037 0.000 1.215 169 N CA 0.093 53.162 53.050 0.031 0.000 0.799 169 N CB 1.038 39.543 38.487 0.029 0.000 1.407 169 N HN 0.595 nan 8.380 nan 0.000 0.489 170 D N 0.057 120.486 120.400 0.049 0.000 2.566 170 D HA 0.241 4.885 4.640 0.007 0.000 0.254 170 D C 0.812 177.139 176.300 0.046 0.000 1.090 170 D CA -0.630 53.395 54.000 0.042 0.000 1.034 170 D CB 2.021 42.845 40.800 0.040 0.000 1.434 170 D HN -0.056 nan 8.370 nan 0.000 0.509 171 I N 1.267 121.854 120.570 0.030 0.000 2.454 171 I HA -0.170 4.004 4.170 0.007 0.000 0.254 171 I C 1.418 177.560 176.117 0.040 0.000 1.156 171 I CA 1.641 62.953 61.300 0.020 0.000 1.433 171 I CB -0.149 37.851 38.000 -0.000 0.000 1.082 171 I HN 0.339 nan 8.210 nan 0.000 0.432 172 E N 0.172 120.400 120.200 0.046 0.000 2.347 172 E HA -0.150 4.204 4.350 0.007 0.000 0.196 172 E C 1.595 178.250 176.600 0.092 0.000 1.008 172 E CA 0.957 57.389 56.400 0.052 0.000 0.852 172 E CB -0.333 29.390 29.700 0.038 0.000 0.783 172 E HN 0.480 nan 8.360 nan 0.000 0.505 173 D N -0.265 120.217 120.400 0.137 0.000 2.277 173 D HA -0.047 4.597 4.640 0.007 0.000 0.208 173 D C 1.709 178.224 176.300 0.359 0.000 0.962 173 D CA 0.424 54.581 54.000 0.262 0.000 0.865 173 D CB 0.170 41.131 40.800 0.269 0.000 0.939 173 D HN 0.076 nan 8.370 nan 0.000 0.510 174 V N 1.136 121.189 119.914 0.233 0.000 2.379 174 V HA -0.180 3.944 4.120 0.007 0.000 0.245 174 V C 2.158 178.414 176.094 0.270 0.000 1.044 174 V CA 1.392 63.849 62.300 0.261 0.000 1.036 174 V CB -0.428 31.429 31.823 0.057 0.000 0.664 174 V HN 0.149 nan 8.190 nan 0.000 0.453 175 E N 0.029 120.319 120.200 0.150 0.000 2.204 175 E HA -0.261 4.093 4.350 0.007 0.000 0.195 175 E C 2.172 178.811 176.600 0.064 0.000 0.990 175 E CA 1.248 57.707 56.400 0.098 0.000 0.821 175 E CB -0.074 29.657 29.700 0.051 0.000 0.750 175 E HN 0.546 nan 8.360 nan 0.000 0.477 176 K N -0.148 120.282 120.400 0.050 0.000 2.021 176 K HA -0.085 4.239 4.320 0.007 0.000 0.205 176 K C 1.263 177.702 176.600 -0.268 0.000 1.047 176 K CA 1.053 57.246 56.287 -0.156 0.000 0.943 176 K CB 0.120 32.464 32.500 -0.259 0.000 0.725 176 K HN 0.093 nan 8.250 nan 0.000 0.439 177 Y N -1.559 118.788 120.300 0.079 0.000 2.481 177 Y HA 0.188 4.742 4.550 0.007 0.000 0.258 177 Y C 0.120 175.814 175.900 -0.342 0.000 1.103 177 Y CA -0.139 57.903 58.100 -0.098 0.000 1.287 177 Y CB 0.710 39.119 38.460 -0.085 0.000 1.108 177 Y HN -0.088 nan 8.280 nan 0.000 0.529 178 F N 1.688 121.731 119.950 0.155 0.000 2.627 178 F HA 0.373 4.904 4.527 0.006 0.000 0.329 178 F C -2.499 173.345 175.800 0.073 0.000 1.378 178 F CA -3.280 54.784 58.000 0.108 0.000 1.134 178 F CB 0.122 39.183 39.000 0.101 0.000 1.229 178 F HN -0.197 nan 8.300 nan 0.000 0.537 179 P HA 0.145 nan 4.420 nan 0.000 0.263 179 P C 0.986 178.351 177.300 0.107 0.000 1.195 179 P CA 1.235 64.391 63.100 0.094 0.000 0.762 179 P CB 1.175 32.896 31.700 0.036 0.000 0.799 180 G N 2.769 111.632 108.800 0.104 0.000 2.258 180 G HA2 -0.329 3.635 3.960 0.007 0.000 0.233 180 G HA3 -0.329 3.635 3.960 0.007 0.000 0.233 180 G C 0.682 175.658 174.900 0.127 0.000 1.006 180 G CA 0.216 45.377 45.100 0.102 0.000 0.620 180 G HN 0.530 nan 8.290 nan 0.000 0.511 181 L N 1.119 122.439 121.223 0.161 0.000 2.079 181 L HA 0.224 4.568 4.340 0.007 0.000 0.210 181 L C 2.706 179.654 176.870 0.130 0.000 1.081 181 L CA 2.491 57.428 54.840 0.163 0.000 0.752 181 L CB -0.377 41.811 42.059 0.215 0.000 0.896 181 L HN 0.468 nan 8.230 nan 0.000 0.433 182 L N -0.992 120.292 121.223 0.101 0.000 2.056 182 L HA -0.190 4.155 4.340 0.007 0.000 0.207 182 L C 2.723 179.620 176.870 0.045 0.000 1.078 182 L CA 1.389 56.265 54.840 0.059 0.000 0.749 182 L CB -0.487 41.587 42.059 0.026 0.000 0.901 182 L HN 0.280 nan 8.230 nan 0.000 0.433 183 R N 0.726 121.259 120.500 0.054 0.000 2.115 183 R HA -0.093 4.251 4.340 0.007 0.000 0.230 183 R C 2.107 178.469 176.300 0.104 0.000 1.111 183 R CA 1.531 57.663 56.100 0.053 0.000 0.976 183 R CB -0.448 29.888 30.300 0.060 0.000 0.870 183 R HN 0.280 nan 8.270 nan 0.000 0.445 184 A N -0.382 122.517 122.820 0.132 0.000 1.855 184 A HA -0.097 4.227 4.320 0.007 0.000 0.215 184 A C 2.238 179.867 177.584 0.075 0.000 1.191 184 A CA 1.935 54.062 52.037 0.151 0.000 0.613 184 A CB -1.203 17.902 19.000 0.176 0.000 0.829 184 A HN 0.458 nan 8.150 nan 0.000 0.442 185 T N 0.472 115.109 114.554 0.138 0.000 2.685 185 T HA -0.217 4.137 4.350 0.007 0.000 0.268 185 T C 1.969 176.928 174.700 0.432 0.000 1.034 185 T CA 1.594 63.886 62.100 0.319 0.000 1.149 185 T CB -0.503 68.566 68.868 0.336 0.000 0.860 185 T HN 0.622 nan 8.240 nan 0.000 0.449 186 N N 0.465 119.297 118.700 0.219 0.000 2.142 186 N HA -0.122 4.622 4.740 0.007 0.000 0.186 186 N C 2.023 177.751 175.510 0.363 0.000 1.023 186 N CA 1.173 54.296 53.050 0.121 0.000 0.852 186 N CB -0.060 38.310 38.487 -0.194 0.000 0.998 186 N HN 0.527 nan 8.380 nan 0.000 0.424 187 E N -0.554 119.797 120.200 0.252 0.000 2.072 187 E HA -0.188 4.167 4.350 0.007 0.000 0.191 187 E C 1.808 178.556 176.600 0.248 0.000 0.985 187 E CA 0.800 57.348 56.400 0.247 0.000 0.801 187 E CB -0.233 29.616 29.700 0.249 0.000 0.750 187 E HN 0.444 nan 8.360 nan 0.000 0.452 188 W N -0.109 121.147 121.300 -0.073 0.000 2.381 188 W HA -0.156 4.508 4.660 0.007 0.000 0.301 188 W C 1.670 178.021 176.519 -0.281 0.000 1.205 188 W CA 1.211 58.379 57.345 -0.295 0.000 1.285 188 W CB -0.293 28.795 29.460 -0.621 0.000 1.133 188 W HN 0.032 nan 8.180 nan 0.000 0.521 189 F N 0.220 120.402 119.950 0.387 0.000 2.407 189 F HA 0.003 4.533 4.527 0.007 0.000 0.299 189 F C 2.492 178.402 175.800 0.184 0.000 1.097 189 F CA 1.477 59.574 58.000 0.161 0.000 1.422 189 F CB -0.652 38.468 39.000 0.200 0.000 1.067 189 F HN -0.219 nan 8.300 nan 0.000 0.539 190 R N 0.516 121.218 120.500 0.336 0.000 2.093 190 R HA -0.005 4.339 4.340 0.007 0.000 0.224 190 R C 1.975 178.341 176.300 0.109 0.000 1.101 190 R CA 1.474 57.708 56.100 0.224 0.000 0.979 190 R CB -0.130 30.338 30.300 0.280 0.000 0.877 190 R HN 0.433 nan 8.270 nan 0.000 0.441 191 I N -2.309 118.295 120.570 0.057 0.000 4.035 191 I HA 0.107 4.281 4.170 0.007 0.000 0.321 191 I C 1.171 177.186 176.117 -0.171 0.000 1.289 191 I CA -0.176 61.101 61.300 -0.038 0.000 1.236 191 I CB -0.162 37.835 38.000 -0.004 0.000 1.076 191 I HN 0.022 nan 8.210 nan 0.000 0.418 192 Y N 2.008 121.977 120.300 -0.552 0.000 2.716 192 Y HA 0.138 4.692 4.550 0.007 0.000 0.302 192 Y C 1.752 177.319 175.900 -0.555 0.000 1.160 192 Y CA 0.402 57.999 58.100 -0.838 0.000 1.362 192 Y CB -0.809 36.568 38.460 -1.804 0.000 0.988 192 Y HN 0.082 nan 8.280 nan 0.000 0.546 193 K N 0.125 120.099 120.400 -0.709 0.000 2.367 193 K HA 0.237 4.561 4.320 0.007 0.000 0.195 193 K C 1.723 178.114 176.600 -0.348 0.000 1.060 193 K CA 0.379 56.305 56.287 -0.602 0.000 1.022 193 K CB 0.178 32.342 32.500 -0.559 0.000 0.894 193 K HN 0.362 nan 8.250 nan 0.000 0.540 194 I N 1.897 122.309 120.570 -0.264 0.000 2.208 194 I HA -0.209 3.965 4.170 0.007 0.000 0.245 194 I C -0.943 175.063 176.117 -0.185 0.000 1.097 194 I CA 1.329 62.526 61.300 -0.171 0.000 1.363 194 I CB -1.136 36.803 38.000 -0.101 0.000 1.051 194 I HN 0.016 nan 8.210 nan 0.000 0.413 195 P HA -0.118 nan 4.420 nan 0.000 0.222 195 P C 0.640 177.743 177.300 -0.328 0.000 1.147 195 P CA 1.268 64.137 63.100 -0.386 0.000 0.790 195 P CB -0.046 31.222 31.700 -0.720 0.000 0.780 196 D N -1.529 118.700 120.400 -0.285 0.000 2.319 196 D HA 0.146 4.790 4.640 0.007 0.000 0.230 196 D C 1.481 177.688 176.300 -0.155 0.000 1.094 196 D CA 0.610 54.480 54.000 -0.216 0.000 0.856 196 D CB -0.272 40.387 40.800 -0.236 0.000 0.915 196 D HN 0.117 nan 8.370 nan 0.000 0.517 197 G N 0.941 109.659 108.800 -0.138 0.000 2.159 197 G HA2 -0.257 3.708 3.960 0.007 0.000 0.256 197 G HA3 -0.257 3.708 3.960 0.007 0.000 0.256 197 G C 0.499 175.342 174.900 -0.096 0.000 0.977 197 G CA -0.049 44.995 45.100 -0.093 0.000 0.652 197 G HN 0.161 nan 8.290 nan 0.000 0.531 198 K N 0.846 121.167 120.400 -0.131 0.000 2.090 198 K HA 0.509 4.833 4.320 0.007 0.000 0.249 198 K C -1.871 174.663 176.600 -0.110 0.000 0.995 198 K CA -1.622 54.588 56.287 -0.129 0.000 0.914 198 K CB 1.180 33.571 32.500 -0.182 0.000 1.057 198 K HN 0.166 nan 8.250 nan 0.000 0.462 199 P HA 0.022 nan 4.420 nan 0.000 0.277 199 P C -0.610 176.644 177.300 -0.075 0.000 1.276 199 P CA -0.245 62.814 63.100 -0.069 0.000 0.788 199 P CB 0.438 32.105 31.700 -0.054 0.000 1.114 200 E N 1.002 121.176 120.200 -0.044 0.000 2.289 200 E HA 0.064 4.418 4.350 0.007 0.000 0.278 200 E C -0.136 176.450 176.600 -0.023 0.000 1.032 200 E CA -0.592 55.794 56.400 -0.023 0.000 0.854 200 E CB 0.236 29.942 29.700 0.010 0.000 1.046 200 E HN 0.223 nan 8.360 nan 0.000 0.409 201 N N 2.578 121.268 118.700 -0.016 0.000 2.317 201 N HA 0.056 4.800 4.740 0.007 0.000 0.245 201 N C -0.682 174.787 175.510 -0.068 0.000 1.294 201 N CA 0.003 53.022 53.050 -0.052 0.000 0.924 201 N CB 0.707 39.172 38.487 -0.037 0.000 1.186 201 N HN 0.550 nan 8.380 nan 0.000 0.495 202 Q N 0.565 120.262 119.800 -0.172 0.000 2.263 202 Q HA 0.380 4.724 4.340 0.007 0.000 0.262 202 Q C -1.702 174.178 176.000 -0.201 0.000 0.984 202 Q CA -0.403 55.338 55.803 -0.104 0.000 0.813 202 Q CB 0.097 28.788 28.738 -0.079 0.000 1.299 202 Q HN 0.324 nan 8.270 nan 0.000 0.428 203 F N 1.368 121.280 119.950 -0.064 0.000 2.397 203 F HA 0.745 5.276 4.527 0.006 0.000 0.331 203 F C 0.890 176.573 175.800 -0.196 0.000 1.090 203 F CA -0.258 57.671 58.000 -0.119 0.000 1.065 203 F CB 1.700 40.667 39.000 -0.056 0.000 1.184 203 F HN 0.778 nan 8.300 nan 0.000 0.499 204 A N 1.768 124.498 122.820 -0.150 0.000 2.272 204 A HA 0.564 4.889 4.320 0.007 0.000 0.275 204 A C -0.411 176.976 177.584 -0.329 0.000 1.096 204 A CA -0.527 51.233 52.037 -0.461 0.000 0.822 204 A CB -0.248 18.133 19.000 -1.032 0.000 1.088 204 A HN 0.815 nan 8.150 nan 0.000 0.495 205 F N -0.743 119.218 119.950 0.019 0.000 3.100 205 F HA -0.243 4.287 4.527 0.007 0.000 0.283 205 F C 1.073 176.870 175.800 -0.006 0.000 0.900 205 F CA 0.784 58.783 58.000 -0.001 0.000 1.010 205 F CB -2.809 36.167 39.000 -0.039 0.000 1.029 205 F HN 0.725 nan 8.300 nan 0.000 0.637 206 S N -1.820 113.948 115.700 0.112 0.000 3.549 206 S HA 0.045 4.519 4.470 0.007 0.000 0.366 206 S C 1.530 176.144 174.600 0.024 0.000 1.012 206 S CA 1.284 59.526 58.200 0.071 0.000 1.141 206 S CB -1.563 61.673 63.200 0.059 0.000 0.910 206 S HN 2.389 nan 8.310 nan 0.000 0.471 207 G N 0.161 108.964 108.800 0.006 0.000 2.143 207 G HA2 -0.321 3.644 3.960 0.007 0.000 0.248 207 G HA3 -0.321 3.644 3.960 0.007 0.000 0.248 207 G C -0.290 174.486 174.900 -0.206 0.000 0.991 207 G CA 0.437 45.352 45.100 -0.308 0.000 0.689 207 G HN 0.870 nan 8.290 nan 0.000 0.522 208 E N 0.684 120.892 120.200 0.013 0.000 2.257 208 E HA 0.556 4.910 4.350 0.007 0.000 0.278 208 E C 0.746 177.369 176.600 0.040 0.000 1.049 208 E CA -0.010 56.401 56.400 0.019 0.000 0.876 208 E CB 0.496 30.223 29.700 0.044 0.000 1.035 208 E HN 0.675 nan 8.360 nan 0.000 0.419 209 A N 6.105 128.907 122.820 -0.029 0.000 2.395 209 A HA 0.164 4.488 4.320 0.007 0.000 0.286 209 A C -0.036 177.500 177.584 -0.081 0.000 1.193 209 A CA -0.358 51.665 52.037 -0.022 0.000 0.852 209 A CB 0.232 19.211 19.000 -0.034 0.000 1.118 209 A HN 0.586 nan 8.150 nan 0.000 0.524 210 K N 2.117 122.424 120.400 -0.155 0.000 2.107 210 K HA 0.146 4.471 4.320 0.007 0.000 0.251 210 K C 0.328 176.871 176.600 -0.095 0.000 1.012 210 K CA -0.650 55.465 56.287 -0.287 0.000 0.920 210 K CB 0.592 32.599 32.500 -0.822 0.000 1.033 210 K HN 0.894 nan 8.250 nan 0.000 0.478 211 N N 0.641 119.318 118.700 -0.037 0.000 2.374 211 N HA -0.022 4.722 4.740 0.007 0.000 0.284 211 N C 0.718 176.266 175.510 0.064 0.000 1.280 211 N CA -0.125 52.937 53.050 0.020 0.000 0.963 211 N CB 0.387 38.886 38.487 0.020 0.000 1.141 211 N HN 0.524 nan 8.380 nan 0.000 0.565 212 K N -0.280 120.151 120.400 0.051 0.000 2.032 212 K HA -0.222 4.102 4.320 0.007 0.000 0.209 212 K C 1.626 178.264 176.600 0.064 0.000 1.048 212 K CA 1.704 58.025 56.287 0.057 0.000 0.927 212 K CB -0.178 32.351 32.500 0.049 0.000 0.712 212 K HN 0.448 nan 8.250 nan 0.000 0.441 213 K N 0.075 120.509 120.400 0.058 0.000 2.057 213 K HA -0.196 4.128 4.320 0.007 0.000 0.207 213 K C 1.989 178.602 176.600 0.021 0.000 1.049 213 K CA 1.505 57.814 56.287 0.036 0.000 0.931 213 K CB -0.639 31.877 32.500 0.028 0.000 0.714 213 K HN 0.245 nan 8.250 nan 0.000 0.440 214 Y N 0.243 120.511 120.300 -0.054 0.000 2.224 214 Y HA -0.124 4.430 4.550 0.007 0.000 0.289 214 Y C 1.946 177.760 175.900 -0.143 0.000 1.146 214 Y CA 1.613 59.658 58.100 -0.092 0.000 1.182 214 Y CB -0.473 37.928 38.460 -0.098 0.000 0.983 214 Y HN 0.160 nan 8.280 nan 0.000 0.524 215 A N -0.223 122.650 122.820 0.089 0.000 1.898 215 A HA -0.125 4.199 4.320 0.007 0.000 0.216 215 A C 2.244 179.788 177.584 -0.068 0.000 1.181 215 A CA 1.603 53.633 52.037 -0.012 0.000 0.620 215 A CB -1.019 17.995 19.000 0.023 0.000 0.819 215 A HN 0.504 nan 8.150 nan 0.000 0.442 216 L N -0.441 120.781 121.223 -0.003 0.000 2.083 216 L HA -0.185 4.159 4.340 0.007 0.000 0.209 216 L C 2.076 178.927 176.870 -0.031 0.000 1.083 216 L CA 1.291 56.157 54.840 0.043 0.000 0.752 216 L CB -0.663 41.446 42.059 0.083 0.000 0.899 216 L HN 0.322 nan 8.230 nan 0.000 0.433 217 D N 0.296 120.625 120.400 -0.118 0.000 2.084 217 D HA -0.177 4.467 4.640 0.007 0.000 0.194 217 D C 2.278 178.445 176.300 -0.222 0.000 0.990 217 D CA 1.224 55.120 54.000 -0.174 0.000 0.826 217 D CB -0.037 40.594 40.800 -0.281 0.000 0.971 217 D HN 0.145 nan 8.370 nan 0.000 0.453 218 I N 1.167 121.517 120.570 -0.367 0.000 2.163 218 I HA -0.216 3.958 4.170 0.007 0.000 0.243 218 I C 2.634 178.579 176.117 -0.287 0.000 1.085 218 I CA 0.822 61.834 61.300 -0.481 0.000 1.347 218 I CB -0.962 36.508 38.000 -0.882 0.000 1.044 218 I HN 0.040 nan 8.210 nan 0.000 0.408 219 I N 0.706 121.144 120.570 -0.220 0.000 2.163 219 I HA -0.326 3.848 4.170 0.007 0.000 0.243 219 I C 2.441 178.525 176.117 -0.054 0.000 1.085 219 I CA 1.564 62.762 61.300 -0.170 0.000 1.347 219 I CB -0.408 37.423 38.000 -0.283 0.000 1.044 219 I HN 0.162 nan 8.210 nan 0.000 0.408 220 K N 0.569 120.978 120.400 0.016 0.000 2.211 220 K HA -0.154 4.170 4.320 0.007 0.000 0.203 220 K C 1.956 178.632 176.600 0.127 0.000 1.050 220 K CA 1.065 57.431 56.287 0.131 0.000 0.945 220 K CB -0.042 32.540 32.500 0.136 0.000 0.732 220 K HN 0.342 nan 8.250 nan 0.000 0.451 221 E N -0.384 119.839 120.200 0.038 0.000 2.051 221 E HA -0.166 4.188 4.350 0.007 0.000 0.192 221 E C 1.952 178.613 176.600 0.102 0.000 0.991 221 E CA 1.812 58.237 56.400 0.043 0.000 0.799 221 E CB -0.108 29.574 29.700 -0.031 0.000 0.748 221 E HN 0.463 nan 8.360 nan 0.000 0.449 222 T N -1.413 113.193 114.554 0.087 0.000 2.995 222 T HA -0.149 4.205 4.350 0.007 0.000 0.269 222 T C 1.742 176.647 174.700 0.341 0.000 1.091 222 T CA 1.274 63.475 62.100 0.169 0.000 1.128 222 T CB -0.211 68.716 68.868 0.098 0.000 0.891 222 T HN 0.150 nan 8.240 nan 0.000 0.492 223 H N 1.872 121.049 119.070 0.178 0.000 2.395 223 H HA 0.045 4.606 4.556 0.007 0.000 0.299 223 H C 1.658 177.209 175.328 0.371 0.000 1.070 223 H CA 1.433 57.639 56.048 0.265 0.000 1.356 223 H CB -0.519 29.344 29.762 0.169 0.000 1.401 223 H HN 0.252 nan 8.280 nan 0.000 0.524 224 D N -0.734 119.832 120.400 0.277 0.000 2.178 224 D HA -0.103 4.541 4.640 0.007 0.000 0.202 224 D C 2.249 178.663 176.300 0.190 0.000 0.974 224 D CA 1.054 55.142 54.000 0.148 0.000 0.841 224 D CB -0.165 40.704 40.800 0.114 0.000 0.953 224 D HN 0.278 nan 8.370 nan 0.000 0.478 225 S N -0.063 115.805 115.700 0.281 0.000 2.356 225 S HA -0.152 4.322 4.470 0.007 0.000 0.223 225 S C 1.623 176.550 174.600 0.545 0.000 1.032 225 S CA 0.864 59.294 58.200 0.382 0.000 1.005 225 S CB -0.303 63.112 63.200 0.358 0.000 0.867 225 S HN 0.476 nan 8.310 nan 0.000 0.449 226 W N 2.537 124.079 121.300 0.403 0.000 2.338 226 W HA -0.121 4.544 4.660 0.008 0.000 0.304 226 W C 1.929 178.502 176.519 0.089 0.000 1.212 226 W CA 1.376 58.902 57.345 0.302 0.000 1.264 226 W CB -0.282 29.399 29.460 0.367 0.000 1.142 226 W HN 0.140 nan 8.180 nan 0.000 0.512 227 K N -0.033 120.354 120.400 -0.021 0.000 2.032 227 K HA -0.326 3.998 4.320 0.007 0.000 0.209 227 K C 2.221 178.605 176.600 -0.361 0.000 1.048 227 K CA 2.449 58.515 56.287 -0.368 0.000 0.927 227 K CB -0.558 31.861 32.500 -0.136 0.000 0.712 227 K HN 0.489 nan 8.250 nan 0.000 0.441 228 Q N 0.850 120.558 119.800 -0.153 0.000 2.224 228 Q HA -0.162 4.182 4.340 0.007 0.000 0.203 228 Q C 2.061 177.943 176.000 -0.197 0.000 0.970 228 Q CA 1.179 56.910 55.803 -0.121 0.000 0.865 228 Q CB -0.263 28.477 28.738 0.003 0.000 0.922 228 Q HN 0.194 nan 8.270 nan 0.000 0.445 229 L N 0.438 121.501 121.223 -0.268 0.000 1.988 229 L HA -0.081 4.263 4.340 0.007 0.000 0.207 229 L C 2.215 178.742 176.870 -0.571 0.000 1.071 229 L CA 1.550 56.116 54.840 -0.456 0.000 0.744 229 L CB -0.587 41.046 42.059 -0.709 0.000 0.893 229 L HN 0.385 nan 8.230 nan 0.000 0.433 230 I N -0.084 119.993 120.570 -0.823 0.000 2.493 230 I HA -0.090 4.084 4.170 0.007 0.000 0.254 230 I C 2.176 177.981 176.117 -0.520 0.000 1.160 230 I CA 1.288 62.100 61.300 -0.812 0.000 1.445 230 I CB -0.537 36.761 38.000 -1.171 0.000 1.086 230 I HN 0.310 nan 8.210 nan 0.000 0.433 231 A N -0.185 122.370 122.820 -0.441 0.000 2.235 231 A HA 0.349 4.673 4.320 0.007 0.000 0.208 231 A C 1.962 179.417 177.584 -0.216 0.000 1.172 231 A CA 0.692 52.559 52.037 -0.283 0.000 0.786 231 A CB -1.071 17.790 19.000 -0.231 0.000 0.804 231 A HN 0.763 nan 8.150 nan 0.000 0.479 232 G N -0.755 107.901 108.800 -0.240 0.000 2.179 232 G HA2 -0.251 3.713 3.960 0.007 0.000 0.260 232 G HA3 -0.251 3.713 3.960 0.007 0.000 0.260 232 G C 0.823 175.646 174.900 -0.129 0.000 0.977 232 G CA 0.588 45.581 45.100 -0.178 0.000 0.641 232 G HN 0.410 nan 8.290 nan 0.000 0.533 233 K N 0.501 120.825 120.400 -0.127 0.000 2.404 233 K HA 0.232 4.556 4.320 0.007 0.000 0.194 233 K C 1.316 177.894 176.600 -0.036 0.000 1.023 233 K CA 0.520 56.762 56.287 -0.074 0.000 1.094 233 K CB 0.493 32.950 32.500 -0.071 0.000 0.841 233 K HN 0.427 nan 8.250 nan 0.000 0.523 234 S N 1.190 116.863 115.700 -0.046 0.000 2.576 234 S HA 0.038 4.512 4.470 0.007 0.000 0.276 234 S C 1.359 175.994 174.600 0.057 0.000 1.339 234 S CA -0.214 58.009 58.200 0.039 0.000 1.039 234 S CB 0.824 64.028 63.200 0.007 0.000 0.902 234 S HN 0.351 nan 8.310 nan 0.000 0.516 235 S N 2.363 118.129 115.700 0.110 0.000 2.402 235 S HA 0.002 4.476 4.470 0.007 0.000 0.229 235 S C 0.235 174.889 174.600 0.090 0.000 1.021 235 S CA 0.754 59.006 58.200 0.087 0.000 0.974 235 S CB -0.229 63.026 63.200 0.092 0.000 0.800 235 S HN 0.786 nan 8.310 nan 0.000 0.484 236 D N 0.435 120.919 120.400 0.140 0.000 2.362 236 D HA 0.220 4.864 4.640 0.007 0.000 0.232 236 D C -1.034 175.370 176.300 0.174 0.000 1.329 236 D CA -0.256 53.823 54.000 0.132 0.000 0.944 236 D CB 0.953 41.834 40.800 0.134 0.000 1.471 236 D HN 0.129 nan 8.370 nan 0.000 0.533 237 S N 1.603 117.338 115.700 0.058 0.000 2.577 237 S HA 0.237 4.712 4.470 0.007 0.000 0.239 237 S C 0.269 174.881 174.600 0.019 0.000 1.236 237 S CA -0.958 57.233 58.200 -0.015 0.000 1.233 237 S CB -0.459 62.641 63.200 -0.168 0.000 0.908 237 S HN 0.252 nan 8.310 nan 0.000 0.493 238 K N 1.173 121.619 120.400 0.077 0.000 2.447 238 K HA 0.532 4.857 4.320 0.007 0.000 0.281 238 K C 1.315 177.964 176.600 0.082 0.000 1.031 238 K CA 0.474 56.803 56.287 0.070 0.000 1.019 238 K CB -0.668 31.881 32.500 0.082 0.000 0.918 238 K HN 0.388 nan 8.250 nan 0.000 0.476 239 G N 2.137 110.972 108.800 0.059 0.000 2.245 239 G HA2 -0.303 3.661 3.960 0.007 0.000 0.264 239 G HA3 -0.303 3.661 3.960 0.007 0.000 0.264 239 G C 0.042 174.988 174.900 0.078 0.000 0.985 239 G CA 0.241 45.383 45.100 0.070 0.000 0.625 239 G HN 0.635 nan 8.290 nan 0.000 0.536 240 I N 1.639 122.242 120.570 0.055 0.000 2.371 240 I HA 0.290 4.464 4.170 0.007 0.000 0.290 240 I C -0.162 175.955 176.117 -0.001 0.000 1.028 240 I CA -0.653 60.673 61.300 0.043 0.000 1.345 240 I CB 1.215 39.182 38.000 -0.055 0.000 1.407 240 I HN -0.009 nan 8.210 nan 0.000 0.501 241 D N 7.257 127.688 120.400 0.051 0.000 2.316 241 D HA 0.201 4.846 4.640 0.007 0.000 0.245 241 D C 0.344 176.667 176.300 0.038 0.000 1.171 241 D CA -0.081 53.941 54.000 0.036 0.000 0.856 241 D CB 1.310 42.155 40.800 0.075 0.000 1.090 241 D HN 0.492 nan 8.370 nan 0.000 0.476 242 L N 2.966 124.121 121.223 -0.114 0.000 2.653 242 L HA 0.094 4.438 4.340 0.007 0.000 0.231 242 L C 0.818 177.530 176.870 -0.262 0.000 1.153 242 L CA -0.058 54.558 54.840 -0.373 0.000 0.933 242 L CB 0.140 41.922 42.059 -0.462 0.000 1.175 242 L HN 0.254 nan 8.230 nan 0.000 0.473 243 T N 1.975 116.498 114.554 -0.052 0.000 2.934 243 T HA 0.137 4.491 4.350 0.007 0.000 0.306 243 T C 0.047 174.793 174.700 0.076 0.000 1.042 243 T CA 0.224 62.323 62.100 -0.001 0.000 1.145 243 T CB 0.160 69.041 68.868 0.022 0.000 0.982 243 T HN 0.515 nan 8.240 nan 0.000 0.544 244 N N -0.550 118.182 118.700 0.054 0.000 2.591 244 N HA 0.467 5.211 4.740 0.007 0.000 0.263 244 N C -0.340 175.203 175.510 0.055 0.000 1.308 244 N CA -1.026 52.098 53.050 0.123 0.000 0.837 244 N CB 1.394 39.987 38.487 0.177 0.000 1.548 244 N HN 0.300 nan 8.380 nan 0.000 0.493 245 V N -3.415 116.541 119.914 0.071 0.000 3.252 245 V HA 0.419 4.543 4.120 0.007 0.000 0.320 245 V C 0.458 176.650 176.094 0.164 0.000 1.459 245 V CA 0.738 62.994 62.300 -0.074 0.000 1.095 245 V CB -0.334 31.441 31.823 -0.080 0.000 0.997 245 V HN 0.974 nan 8.190 nan 0.000 0.469 246 T N -2.096 112.654 114.554 0.326 0.000 2.986 246 T HA 0.438 4.792 4.350 0.007 0.000 0.264 246 T C 0.331 175.193 174.700 0.269 0.000 0.964 246 T CA 0.077 62.362 62.100 0.309 0.000 0.895 246 T CB -0.077 68.911 68.868 0.200 0.000 1.163 246 T HN 0.346 nan 8.240 nan 0.000 0.517 247 L N 2.273 123.668 121.223 0.287 0.000 2.321 247 L HA 0.455 4.799 4.340 0.007 0.000 0.272 247 L C -2.282 174.447 176.870 -0.236 0.000 1.050 247 L CA -2.282 52.602 54.840 0.073 0.000 0.893 247 L CB 1.383 43.513 42.059 0.119 0.000 1.272 247 L HN -0.101 nan 8.230 nan 0.000 0.435 248 P HA -0.034 nan 4.420 nan 0.000 0.241 248 P C 0.633 177.540 177.300 -0.656 0.000 1.191 248 P CA 0.626 62.946 63.100 -1.299 0.000 0.771 248 P CB 0.392 31.616 31.700 -0.794 0.000 0.929 249 D N -1.312 118.886 120.400 -0.336 0.000 2.379 249 D HA 0.011 4.655 4.640 0.007 0.000 0.208 249 D C 0.260 176.475 176.300 -0.141 0.000 1.065 249 D CA 0.392 54.274 54.000 -0.196 0.000 0.848 249 D CB 0.057 40.773 40.800 -0.140 0.000 0.949 249 D HN 0.120 nan 8.370 nan 0.000 0.509 250 T N -1.126 113.348 114.554 -0.133 0.000 2.900 250 T HA 0.163 4.517 4.350 0.007 0.000 0.307 250 T C -1.672 172.988 174.700 -0.066 0.000 1.065 250 T CA -1.160 60.876 62.100 -0.107 0.000 1.105 250 T CB 1.322 70.126 68.868 -0.107 0.000 0.979 250 T HN -0.198 nan 8.240 nan 0.000 0.544 251 P HA -0.020 nan 4.420 nan 0.000 0.223 251 P C 1.145 178.422 177.300 -0.038 0.000 1.144 251 P CA 0.926 63.987 63.100 -0.065 0.000 0.783 251 P CB -0.118 31.526 31.700 -0.092 0.000 0.771 252 T N -7.388 107.142 114.554 -0.040 0.000 3.040 252 T HA 0.102 4.456 4.350 0.007 0.000 0.266 252 T C 0.330 175.052 174.700 0.037 0.000 1.005 252 T CA -0.506 61.573 62.100 -0.036 0.000 0.906 252 T CB -0.913 67.884 68.868 -0.119 0.000 1.082 252 T HN -0.100 nan 8.240 nan 0.000 0.531 253 Y N 3.031 123.291 120.300 -0.067 0.000 2.904 253 Y HA 0.294 4.848 4.550 0.007 0.000 0.336 253 Y C 0.371 176.257 175.900 -0.023 0.000 1.263 253 Y CA 0.438 58.517 58.100 -0.034 0.000 1.547 253 Y CB 0.246 38.690 38.460 -0.028 0.000 1.272 253 Y HN 0.245 nan 8.280 nan 0.000 0.596 254 S N 5.277 120.730 115.700 -0.412 0.000 2.333 254 S HA 0.225 4.699 4.470 0.007 0.000 0.208 254 S C 0.159 174.517 174.600 -0.403 0.000 0.911 254 S CA -0.794 57.203 58.200 -0.340 0.000 1.075 254 S CB 0.226 63.342 63.200 -0.139 0.000 1.293 254 S HN 0.813 nan 8.310 nan 0.000 0.396 255 K N 2.092 122.174 120.400 -0.529 0.000 2.152 255 K HA -0.016 4.309 4.320 0.007 0.000 0.206 255 K C 2.214 178.706 176.600 -0.180 0.000 1.048 255 K CA 1.648 57.731 56.287 -0.339 0.000 0.933 255 K CB -0.154 32.190 32.500 -0.260 0.000 0.721 255 K HN 0.644 nan 8.250 nan 0.000 0.447 256 A N 1.147 123.878 122.820 -0.148 0.000 2.070 256 A HA -0.101 4.223 4.320 0.007 0.000 0.220 256 A C 2.291 179.824 177.584 -0.086 0.000 1.159 256 A CA 1.669 53.649 52.037 -0.095 0.000 0.656 256 A CB -0.670 18.286 19.000 -0.074 0.000 0.800 256 A HN 0.329 nan 8.150 nan 0.000 0.453 257 A N -0.536 122.228 122.820 -0.093 0.000 1.933 257 A HA -0.113 4.211 4.320 0.007 0.000 0.218 257 A C 2.449 179.988 177.584 -0.074 0.000 1.175 257 A CA 2.076 54.072 52.037 -0.067 0.000 0.628 257 A CB -0.925 18.044 19.000 -0.050 0.000 0.814 257 A HN 0.609 nan 8.150 nan 0.000 0.444 258 S N -0.107 115.544 115.700 -0.082 0.000 2.359 258 S HA -0.215 4.259 4.470 0.007 0.000 0.224 258 S C 1.685 176.224 174.600 -0.103 0.000 1.035 258 S CA 1.770 59.918 58.200 -0.086 0.000 1.018 258 S CB -0.586 62.572 63.200 -0.070 0.000 0.876 258 S HN 0.606 nan 8.310 nan 0.000 0.448 259 D N 1.075 121.423 120.400 -0.087 0.000 2.218 259 D HA -0.032 4.612 4.640 0.007 0.000 0.204 259 D C 2.036 178.286 176.300 -0.082 0.000 0.976 259 D CA 1.145 55.099 54.000 -0.078 0.000 0.853 259 D CB -0.293 40.469 40.800 -0.063 0.000 0.939 259 D HN 0.562 nan 8.370 nan 0.000 0.481 260 A N 0.757 123.526 122.820 -0.085 0.000 2.119 260 A HA -0.045 4.279 4.320 0.007 0.000 0.217 260 A C 1.090 178.610 177.584 -0.107 0.000 1.153 260 A CA 0.182 52.173 52.037 -0.078 0.000 0.692 260 A CB -0.071 18.894 19.000 -0.059 0.000 0.799 260 A HN 0.055 nan 8.150 nan 0.000 0.458 261 I N 1.268 121.736 120.570 -0.170 0.000 2.533 261 I HA 0.182 4.356 4.170 0.007 0.000 0.284 261 I C -2.177 173.822 176.117 -0.197 0.000 1.109 261 I CA -2.824 58.310 61.300 -0.275 0.000 1.412 261 I CB -0.224 37.458 38.000 -0.531 0.000 1.396 261 I HN 0.005 nan 8.210 nan 0.000 0.543 262 P HA 0.079 nan 4.420 nan 0.000 0.269 262 P C -2.409 174.841 177.300 -0.083 0.000 1.211 262 P CA -0.558 62.494 63.100 -0.080 0.000 0.781 262 P CB -0.411 31.268 31.700 -0.035 0.000 0.877 263 P HA 0.087 nan 4.420 nan 0.000 0.270 263 P C -0.655 176.641 177.300 -0.005 0.000 1.223 263 P CA -0.070 63.014 63.100 -0.028 0.000 0.785 263 P CB 0.221 31.912 31.700 -0.015 0.000 0.923 264 A N 2.099 124.924 122.820 0.007 0.000 2.520 264 A HA 0.191 4.515 4.320 0.007 0.000 0.245 264 A C 0.574 178.180 177.584 0.036 0.000 1.072 264 A CA 0.367 52.423 52.037 0.032 0.000 0.761 264 A CB -0.642 18.379 19.000 0.034 0.000 1.004 264 A HN 0.465 nan 8.150 nan 0.000 0.499 265 S N 0.658 116.389 115.700 0.051 0.000 2.576 265 S HA 0.324 4.798 4.470 0.007 0.000 0.276 265 S C 0.350 174.980 174.600 0.050 0.000 1.339 265 S CA -0.239 57.993 58.200 0.052 0.000 1.039 265 S CB 0.238 63.480 63.200 0.070 0.000 0.902 265 S HN 0.534 nan 8.310 nan 0.000 0.516 266 L N 3.224 124.471 121.223 0.041 0.000 3.029 266 L HA 0.383 4.727 4.340 0.007 0.000 0.231 266 L C -0.031 176.862 176.870 0.038 0.000 1.327 266 L CA -0.222 54.639 54.840 0.036 0.000 1.166 266 L CB -0.649 41.425 42.059 0.026 0.000 1.532 266 L HN 0.194 nan 8.230 nan 0.000 0.473 267 K N 0.912 121.342 120.400 0.050 0.000 2.270 267 K HA 0.782 5.106 4.320 0.007 0.000 0.255 267 K C -0.170 176.459 176.600 0.049 0.000 0.936 267 K CA -0.556 55.760 56.287 0.049 0.000 0.809 267 K CB 2.534 35.070 32.500 0.059 0.000 1.131 267 K HN 0.136 nan 8.250 nan 0.000 0.427 268 A N 2.199 125.041 122.820 0.036 0.000 2.366 268 A HA 0.187 4.511 4.320 0.007 0.000 0.249 268 A C -0.399 177.201 177.584 0.027 0.000 1.084 268 A CA -0.352 51.703 52.037 0.030 0.000 0.794 268 A CB -0.033 18.980 19.000 0.022 0.000 1.034 268 A HN 0.666 nan 8.150 nan 0.000 0.491 269 D N 0.915 121.324 120.400 0.016 0.000 2.525 269 D HA 0.354 4.998 4.640 0.007 0.000 0.235 269 D C 0.656 176.958 176.300 0.004 0.000 1.137 269 D CA 1.289 55.287 54.000 -0.004 0.000 0.868 269 D CB 0.467 41.260 40.800 -0.012 0.000 1.180 269 D HN 0.732 nan 8.370 nan 0.000 0.465 270 A N 4.084 126.905 122.820 0.001 0.000 2.462 270 A HA 0.354 4.678 4.320 0.007 0.000 0.243 270 A C -1.978 175.617 177.584 0.019 0.000 1.076 270 A CA -1.062 50.984 52.037 0.016 0.000 0.773 270 A CB -0.168 18.847 19.000 0.025 0.000 1.010 270 A HN 0.402 nan 8.150 nan 0.000 0.493 271 P HA 0.139 nan 4.420 nan 0.000 0.266 271 P C -0.655 176.657 177.300 0.020 0.000 1.195 271 P CA 0.543 63.651 63.100 0.015 0.000 0.768 271 P CB 0.348 32.053 31.700 0.008 0.000 0.838 272 I N 1.760 122.330 120.570 -0.001 0.000 2.385 272 I HA 0.173 4.347 4.170 0.007 0.000 0.294 272 I C 0.988 177.043 176.117 -0.104 0.000 0.988 272 I CA -0.651 60.614 61.300 -0.057 0.000 1.265 272 I CB 0.735 38.680 38.000 -0.092 0.000 1.388 272 I HN 0.271 nan 8.210 nan 0.000 0.480 273 D N 4.300 124.610 120.400 -0.151 0.000 2.443 273 D HA -0.032 4.612 4.640 0.007 0.000 0.239 273 D C 1.196 177.425 176.300 -0.119 0.000 1.136 273 D CA 0.079 54.011 54.000 -0.113 0.000 0.879 273 D CB 0.986 41.725 40.800 -0.101 0.000 1.195 273 D HN 0.554 nan 8.370 nan 0.000 0.443 274 K N 0.784 121.144 120.400 -0.068 0.000 2.362 274 K HA -0.135 4.189 4.320 0.007 0.000 0.200 274 K C 1.566 178.140 176.600 -0.043 0.000 1.046 274 K CA 1.121 57.377 56.287 -0.052 0.000 0.952 274 K CB -0.207 32.273 32.500 -0.033 0.000 0.753 274 K HN 0.319 nan 8.250 nan 0.000 0.466 275 S N 1.397 117.073 115.700 -0.041 0.000 2.442 275 S HA -0.089 4.385 4.470 0.007 0.000 0.236 275 S C 1.876 176.483 174.600 0.012 0.000 1.007 275 S CA 0.688 58.887 58.200 -0.002 0.000 0.965 275 S CB -0.430 62.777 63.200 0.011 0.000 0.773 275 S HN 0.250 nan 8.310 nan 0.000 0.504 276 I N 2.612 123.136 120.570 -0.077 0.000 2.830 276 I HA -0.039 4.135 4.170 0.007 0.000 0.263 276 I C 1.493 177.615 176.117 0.008 0.000 1.230 276 I CA 0.656 61.907 61.300 -0.082 0.000 1.480 276 I CB -1.424 36.396 38.000 -0.299 0.000 1.095 276 I HN 0.202 nan 8.210 nan 0.000 0.455 277 D N 1.367 121.761 120.400 -0.010 0.000 2.182 277 D HA -0.170 4.475 4.640 0.007 0.000 0.201 277 D C 1.339 177.639 176.300 0.001 0.000 0.986 277 D CA 0.770 54.757 54.000 -0.021 0.000 0.847 277 D CB -0.170 40.604 40.800 -0.042 0.000 0.942 277 D HN 0.293 nan 8.370 nan 0.000 0.467 278 K N 0.486 120.920 120.400 0.056 0.000 2.491 278 K HA -0.111 4.213 4.320 0.007 0.000 0.279 278 K C -0.539 176.138 176.600 0.129 0.000 1.026 278 K CA -0.141 56.164 56.287 0.030 0.000 1.070 278 K CB 0.331 32.799 32.500 -0.053 0.000 0.887 278 K HN -0.076 nan 8.250 nan 0.000 0.481 279 W N 6.447 127.699 121.300 -0.080 0.000 2.332 279 W HA 0.253 4.918 4.660 0.008 0.000 0.306 279 W C -1.108 175.225 176.519 -0.310 0.000 1.149 279 W CA -1.135 56.157 57.345 -0.088 0.000 1.271 279 W CB -0.047 29.384 29.460 -0.048 0.000 1.243 279 W HN 0.426 nan 8.180 nan 0.000 0.459 280 F N 5.528 125.536 119.950 0.096 0.000 2.394 280 F HA 0.386 4.917 4.527 0.006 0.000 0.340 280 F C 0.107 175.687 175.800 -0.367 0.000 1.105 280 F CA -0.257 57.724 58.000 -0.031 0.000 1.124 280 F CB 0.487 39.500 39.000 0.023 0.000 1.145 280 F HN 0.005 nan 8.300 nan 0.000 0.505 281 F N 0.000 119.992 119.950 0.070 0.000 2.286 281 F HA 0.000 4.531 4.527 0.007 0.000 0.279 281 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 281 F CB 0.000 38.892 39.000 -0.181 0.000 1.145 281 F HN 0.000 nan 8.300 nan 0.000 0.574