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 1m1j_1_A DATA FIRST_RESID 27 DATA SEQUENCE SCKYEKNWPI CVDDDWGTKC PSGCRMQGII DDTDQNYSQR IDNIRQQLAD DATA SEQUENCE SQNKYKTSNR VIVETINILK PGLEGAQQLD ENYGHVSTEL RRRIVTLKQR DATA SEQUENCE VATQVNRIKA LQNSIQEQVV EMKRLEVDID IKIRACKGSC ARSFDYQVDK DATA SEQUENCE EGYDNIQKHL TQASSIDMHP DFQTTTLSTL KMRPLKDSNV PE 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.659 174.600 0.098 0.000 1.055 27 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 27 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 28 C N 2.841 122.289 119.300 0.248 0.000 4.667 28 C HA 0.242 4.703 4.460 0.001 0.000 0.377 28 C C 1.297 176.415 174.990 0.213 0.000 0.932 28 C CA 0.545 59.679 59.018 0.193 0.000 2.213 28 C CB -0.977 26.845 27.740 0.137 0.000 2.395 28 C HN 0.997 nan 8.230 nan 0.000 0.364 29 K N 0.076 120.597 120.400 0.202 0.000 2.486 29 K HA 0.039 4.360 4.320 0.001 0.000 0.194 29 K C 0.973 177.570 176.600 -0.006 0.000 1.033 29 K CA 1.249 57.569 56.287 0.055 0.000 1.004 29 K CB -0.023 32.442 32.500 -0.059 0.000 0.798 29 K HN 0.647 nan 8.250 nan 0.000 0.495 30 Y N 1.467 121.763 120.300 -0.006 0.000 2.159 30 Y HA -0.019 4.531 4.550 0.001 0.000 0.285 30 Y C 0.995 176.837 175.900 -0.097 0.000 1.106 30 Y CA 0.599 58.671 58.100 -0.046 0.000 1.095 30 Y CB -0.282 38.154 38.460 -0.041 0.000 1.015 30 Y HN -0.045 nan 8.280 nan 0.000 0.491 31 E N 1.281 121.561 120.200 0.134 0.000 2.975 31 E HA -0.015 4.335 4.350 0.001 0.000 0.301 31 E C 0.443 177.107 176.600 0.107 0.000 1.554 31 E CA 0.265 56.649 56.400 -0.026 0.000 1.716 31 E CB -0.267 29.488 29.700 0.091 0.000 1.365 31 E HN 0.318 nan 8.360 nan 0.000 0.469 32 K N 0.280 120.675 120.400 -0.007 0.000 2.603 32 K HA 0.112 4.433 4.320 0.001 0.000 0.202 32 K C 0.463 177.136 176.600 0.122 0.000 1.279 32 K CA -0.072 56.384 56.287 0.281 0.000 1.056 32 K CB 0.570 33.222 32.500 0.253 0.000 1.062 32 K HN 0.014 nan 8.250 nan 0.000 0.606 33 N N 0.891 119.475 118.700 -0.194 0.000 2.434 33 N HA -0.028 4.713 4.740 0.001 0.000 0.196 33 N C -0.418 175.045 175.510 -0.078 0.000 1.183 33 N CA 0.317 53.296 53.050 -0.118 0.000 0.849 33 N CB 0.074 38.468 38.487 -0.156 0.000 0.992 33 N HN 0.145 nan 8.380 nan 0.000 0.460 34 W N 3.055 124.367 121.300 0.021 0.000 2.317 34 W HA 0.032 4.693 4.660 0.001 0.000 0.350 34 W C -1.267 175.263 176.519 0.019 0.000 1.258 34 W CA -0.918 56.440 57.345 0.021 0.000 1.336 34 W CB -0.913 28.561 29.460 0.024 0.000 1.201 34 W HN 0.031 nan 8.180 nan 0.000 0.599 35 P HA 0.173 nan 4.420 nan 0.000 0.274 35 P C -0.616 176.767 177.300 0.138 0.000 1.237 35 P CA -0.378 62.810 63.100 0.147 0.000 0.793 35 P CB 0.798 32.569 31.700 0.119 0.000 0.977 36 I N 1.893 122.519 120.570 0.094 0.000 2.505 36 I HA -0.029 4.142 4.170 0.001 0.000 0.287 36 I C 0.958 177.118 176.117 0.072 0.000 1.104 36 I CA 0.232 61.578 61.300 0.077 0.000 1.387 36 I CB -0.839 37.193 38.000 0.053 0.000 1.404 36 I HN 0.395 nan 8.210 nan 0.000 0.528 37 C N 5.557 124.902 119.300 0.076 0.000 2.812 37 C HA 0.237 4.697 4.460 0.001 0.000 0.395 37 C C 0.851 175.879 174.990 0.064 0.000 1.256 37 C CA -0.735 58.330 59.018 0.078 0.000 1.962 37 C CB -0.543 27.256 27.740 0.098 0.000 2.701 37 C HN 0.552 nan 8.230 nan 0.000 0.702 38 V N 1.293 121.249 119.914 0.069 0.000 3.046 38 V HA 0.263 4.384 4.120 0.001 0.000 0.316 38 V C 0.670 176.803 176.094 0.065 0.000 1.104 38 V CA -0.322 62.010 62.300 0.053 0.000 1.006 38 V CB 1.879 33.731 31.823 0.048 0.000 1.058 38 V HN 0.851 nan 8.190 nan 0.000 0.440 39 D N 0.608 121.032 120.400 0.041 0.000 2.354 39 D HA -0.140 4.501 4.640 0.001 0.000 0.216 39 D C 0.994 177.347 176.300 0.090 0.000 0.970 39 D CA 1.252 55.276 54.000 0.040 0.000 0.905 39 D CB 0.218 41.023 40.800 0.008 0.000 0.903 39 D HN 0.583 nan 8.370 nan 0.000 0.508 40 D N 0.309 120.761 120.400 0.087 0.000 2.346 40 D HA -0.047 4.594 4.640 0.001 0.000 0.206 40 D C 0.976 177.341 176.300 0.109 0.000 1.001 40 D CA 0.222 54.276 54.000 0.090 0.000 0.871 40 D CB 0.110 40.945 40.800 0.058 0.000 0.943 40 D HN 0.167 nan 8.370 nan 0.000 0.518 41 D N -0.012 120.465 120.400 0.128 0.000 2.310 41 D HA -0.101 4.540 4.640 0.001 0.000 0.212 41 D C 0.553 176.946 176.300 0.155 0.000 0.965 41 D CA 0.304 54.376 54.000 0.119 0.000 0.879 41 D CB -0.020 40.853 40.800 0.123 0.000 0.921 41 D HN 0.259 nan 8.370 nan 0.000 0.510 42 W N 0.895 122.188 121.300 -0.013 0.000 2.368 42 W HA 0.304 4.965 4.660 0.001 0.000 0.316 42 W C 1.101 177.612 176.519 -0.014 0.000 1.375 42 W CA 0.839 58.175 57.345 -0.015 0.000 1.261 42 W CB 0.628 30.081 29.460 -0.011 0.000 1.298 42 W HN 0.272 nan 8.180 nan 0.000 0.539 43 G N 2.866 111.430 108.800 -0.394 0.000 2.195 43 G HA2 -0.287 3.673 3.960 0.001 0.000 0.224 43 G HA3 -0.287 3.673 3.960 0.001 0.000 0.224 43 G C 0.551 175.342 174.900 -0.182 0.000 0.990 43 G CA 0.479 45.423 45.100 -0.260 0.000 0.639 43 G HN 0.508 nan 8.290 nan 0.000 0.514 44 T N -0.309 114.150 114.554 -0.158 0.000 3.098 44 T HA 0.283 4.633 4.350 0.001 0.000 0.246 44 T C 0.681 175.299 174.700 -0.135 0.000 0.983 44 T CA 0.840 62.876 62.100 -0.107 0.000 1.094 44 T CB 0.487 69.328 68.868 -0.045 0.000 1.035 44 T HN 0.308 nan 8.240 nan 0.000 0.456 45 K N 1.275 121.587 120.400 -0.147 0.000 2.394 45 K HA 0.645 4.966 4.320 0.001 0.000 0.260 45 K C -1.338 175.112 176.600 -0.250 0.000 0.967 45 K CA -0.471 55.722 56.287 -0.157 0.000 0.855 45 K CB 1.506 33.952 32.500 -0.091 0.000 1.101 45 K HN 0.213 nan 8.250 nan 0.000 0.433 46 C N 2.281 121.412 119.300 -0.282 0.000 2.719 46 C HA 0.522 4.982 4.460 0.001 0.000 0.327 46 C C -1.920 172.949 174.990 -0.202 0.000 1.238 46 C CA -1.670 57.128 59.018 -0.366 0.000 1.727 46 C CB 0.655 28.140 27.740 -0.424 0.000 2.256 46 C HN 0.689 nan 8.230 nan 0.000 0.489 47 P HA 0.133 nan 4.420 nan 0.000 0.267 47 P C 0.135 177.391 177.300 -0.074 0.000 1.201 47 P CA 0.265 63.334 63.100 -0.053 0.000 0.775 47 P CB 0.381 32.091 31.700 0.016 0.000 0.854 48 S N 0.260 115.926 115.700 -0.058 0.000 2.586 48 S HA 0.092 4.563 4.470 0.001 0.000 0.256 48 S C 1.689 176.261 174.600 -0.047 0.000 1.392 48 S CA 0.399 58.565 58.200 -0.056 0.000 0.983 48 S CB -0.060 63.117 63.200 -0.039 0.000 0.897 48 S HN 0.609 nan 8.310 nan 0.000 0.566 49 G N -0.480 108.295 108.800 -0.042 0.000 2.539 49 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 49 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 49 G C 1.372 176.257 174.900 -0.025 0.000 1.141 49 G CA 0.677 45.756 45.100 -0.036 0.000 0.806 49 G HN 0.847 nan 8.290 nan 0.000 0.533 50 C N -0.224 119.064 119.300 -0.021 0.000 2.551 50 C HA 0.335 4.796 4.460 0.001 0.000 0.277 50 C C 2.448 177.431 174.990 -0.012 0.000 1.349 50 C CA -0.110 58.899 59.018 -0.015 0.000 1.750 50 C CB -0.419 27.315 27.740 -0.011 0.000 2.058 50 C HN 0.326 nan 8.230 nan 0.000 0.518 51 R N 1.151 121.644 120.500 -0.012 0.000 2.148 51 R HA 0.089 4.430 4.340 0.001 0.000 0.227 51 R C 2.028 178.325 176.300 -0.005 0.000 1.103 51 R CA 1.546 57.642 56.100 -0.006 0.000 0.983 51 R CB -0.564 29.734 30.300 -0.003 0.000 0.874 51 R HN 0.351 nan 8.270 nan 0.000 0.451 52 M N -0.556 119.040 119.600 -0.008 0.000 2.216 52 M HA 0.029 4.510 4.480 0.001 0.000 0.264 52 M C 1.831 178.125 176.300 -0.011 0.000 1.080 52 M CA 1.381 56.678 55.300 -0.005 0.000 1.153 52 M CB -0.877 31.719 32.600 -0.008 0.000 1.356 52 M HN 0.121 nan 8.290 nan 0.000 0.432 53 Q N 0.114 119.906 119.800 -0.013 0.000 2.515 53 Q HA 0.020 4.361 4.340 0.001 0.000 0.212 53 Q C 1.512 177.502 176.000 -0.017 0.000 0.970 53 Q CA 1.150 56.944 55.803 -0.015 0.000 0.941 53 Q CB -0.362 28.368 28.738 -0.014 0.000 0.998 53 Q HN 0.522 nan 8.270 nan 0.000 0.518 54 G N -0.824 107.967 108.800 -0.016 0.000 2.656 54 G HA2 0.056 4.017 3.960 0.001 0.000 0.211 54 G HA3 0.056 4.017 3.960 0.001 0.000 0.211 54 G C 1.192 176.077 174.900 -0.024 0.000 1.137 54 G CA 0.068 45.158 45.100 -0.017 0.000 0.802 54 G HN 0.371 nan 8.290 nan 0.000 0.527 55 I N 0.270 120.824 120.570 -0.026 0.000 2.729 55 I HA 0.169 4.340 4.170 0.001 0.000 0.256 55 I C 2.209 178.291 176.117 -0.058 0.000 1.115 55 I CA 0.228 61.505 61.300 -0.038 0.000 1.446 55 I CB 0.069 38.053 38.000 -0.025 0.000 1.176 55 I HN 0.002 nan 8.210 nan 0.000 0.446 56 I N 1.339 121.882 120.570 -0.044 0.000 2.800 56 I HA -0.285 3.886 4.170 0.001 0.000 0.266 56 I C 1.536 177.614 176.117 -0.065 0.000 1.249 56 I CA 1.072 62.341 61.300 -0.052 0.000 1.458 56 I CB -0.402 37.582 38.000 -0.026 0.000 1.093 56 I HN 0.302 nan 8.210 nan 0.000 0.466 57 D N 0.587 120.952 120.400 -0.058 0.000 2.355 57 D HA -0.096 4.545 4.640 0.001 0.000 0.233 57 D C 1.676 177.930 176.300 -0.078 0.000 0.997 57 D CA 0.904 54.871 54.000 -0.055 0.000 0.920 57 D CB -0.349 40.430 40.800 -0.035 0.000 1.063 57 D HN 0.090 nan 8.370 nan 0.000 0.465 58 D N 0.129 120.484 120.400 -0.074 0.000 2.160 58 D HA -0.168 4.472 4.640 0.001 0.000 0.189 58 D C 1.905 178.116 176.300 -0.147 0.000 1.003 58 D CA 2.012 55.962 54.000 -0.084 0.000 0.846 58 D CB -0.401 40.357 40.800 -0.070 0.000 0.949 58 D HN 0.098 nan 8.370 nan 0.000 0.446 59 T N -0.189 114.236 114.554 -0.215 0.000 2.635 59 T HA -0.231 4.120 4.350 0.001 0.000 0.267 59 T C 1.551 175.916 174.700 -0.559 0.000 1.040 59 T CA 1.801 63.636 62.100 -0.442 0.000 1.156 59 T CB -0.607 67.991 68.868 -0.450 0.000 0.863 59 T HN 0.185 nan 8.240 nan 0.000 0.430 60 D N 0.349 120.562 120.400 -0.311 0.000 2.123 60 D HA -0.136 4.504 4.640 0.001 0.000 0.196 60 D C 2.263 178.524 176.300 -0.066 0.000 0.992 60 D CA 1.272 55.184 54.000 -0.148 0.000 0.833 60 D CB -0.187 40.582 40.800 -0.052 0.000 0.954 60 D HN 0.491 nan 8.370 nan 0.000 0.455 61 Q N 0.065 119.820 119.800 -0.075 0.000 2.050 61 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 61 Q C 2.144 178.140 176.000 -0.007 0.000 0.980 61 Q CA 1.427 57.213 55.803 -0.028 0.000 0.840 61 Q CB -0.255 28.464 28.738 -0.033 0.000 0.898 61 Q HN 0.346 nan 8.270 nan 0.000 0.424 62 N N -0.665 118.006 118.700 -0.048 0.000 2.043 62 N HA -0.216 4.525 4.740 0.001 0.000 0.193 62 N C 1.849 177.443 175.510 0.141 0.000 1.037 62 N CA 1.543 54.600 53.050 0.010 0.000 0.851 62 N CB -0.344 38.120 38.487 -0.038 0.000 1.027 62 N HN 0.434 nan 8.380 nan 0.000 0.422 63 Y N 1.132 121.432 120.300 0.001 0.000 2.040 63 Y HA -0.266 4.285 4.550 0.001 0.000 0.275 63 Y C 3.115 179.014 175.900 -0.000 0.000 1.171 63 Y CA 1.319 59.419 58.100 0.000 0.000 1.123 63 Y CB -0.504 37.956 38.460 0.000 0.000 0.963 63 Y HN 0.309 nan 8.280 nan 0.000 0.493 64 S N -0.208 115.603 115.700 0.184 0.000 2.469 64 S HA -0.255 4.215 4.470 0.001 0.000 0.238 64 S C 1.664 176.303 174.600 0.066 0.000 0.998 64 S CA 1.457 59.714 58.200 0.095 0.000 0.957 64 S CB -0.354 62.887 63.200 0.068 0.000 0.764 64 S HN 0.538 nan 8.310 nan 0.000 0.514 65 Q N 0.598 120.442 119.800 0.072 0.000 2.204 65 Q HA 0.169 4.510 4.340 0.001 0.000 0.198 65 Q C 2.361 178.390 176.000 0.048 0.000 0.946 65 Q CA 0.329 56.162 55.803 0.049 0.000 0.859 65 Q CB 0.079 28.842 28.738 0.041 0.000 0.946 65 Q HN 0.536 nan 8.270 nan 0.000 0.474 66 R N -0.131 120.411 120.500 0.069 0.000 2.161 66 R HA 0.069 4.410 4.340 0.001 0.000 0.213 66 R C 2.101 178.417 176.300 0.027 0.000 1.055 66 R CA 0.587 56.717 56.100 0.050 0.000 0.996 66 R CB 0.100 30.441 30.300 0.069 0.000 0.901 66 R HN 0.333 nan 8.270 nan 0.000 0.456 67 I N 0.943 121.531 120.570 0.030 0.000 2.315 67 I HA -0.241 3.930 4.170 0.001 0.000 0.248 67 I C 1.511 177.633 176.117 0.008 0.000 1.117 67 I CA 1.166 62.471 61.300 0.008 0.000 1.404 67 I CB -0.186 37.821 38.000 0.010 0.000 1.071 67 I HN 0.103 nan 8.210 nan 0.000 0.419 68 D N 0.933 121.343 120.400 0.017 0.000 2.084 68 D HA -0.162 4.478 4.640 0.001 0.000 0.196 68 D C 1.736 178.041 176.300 0.008 0.000 0.985 68 D CA 1.305 55.313 54.000 0.012 0.000 0.826 68 D CB -0.573 40.236 40.800 0.016 0.000 0.978 68 D HN 0.431 nan 8.370 nan 0.000 0.456 69 N N 0.563 119.270 118.700 0.011 0.000 2.258 69 N HA -0.128 4.612 4.740 0.001 0.000 0.187 69 N C 1.998 177.509 175.510 0.002 0.000 1.012 69 N CA 0.335 53.390 53.050 0.008 0.000 0.870 69 N CB 0.088 38.581 38.487 0.011 0.000 0.977 69 N HN 0.219 nan 8.380 nan 0.000 0.434 70 I N 1.267 121.836 120.570 -0.001 0.000 2.141 70 I HA -0.218 3.953 4.170 0.001 0.000 0.236 70 I C 2.305 178.417 176.117 -0.009 0.000 1.071 70 I CA 1.104 62.399 61.300 -0.008 0.000 1.345 70 I CB -0.171 37.820 38.000 -0.015 0.000 1.066 70 I HN 0.056 nan 8.210 nan 0.000 0.406 71 R N 0.348 120.844 120.500 -0.007 0.000 2.103 71 R HA -0.244 4.097 4.340 0.001 0.000 0.242 71 R C 2.300 178.598 176.300 -0.003 0.000 1.142 71 R CA 1.377 57.474 56.100 -0.006 0.000 0.960 71 R CB -0.489 29.809 30.300 -0.003 0.000 0.858 71 R HN 0.440 nan 8.270 nan 0.000 0.439 72 Q N 0.715 120.515 119.800 0.000 0.000 2.124 72 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 72 Q C 1.934 177.935 176.000 0.002 0.000 0.977 72 Q CA 1.545 57.350 55.803 0.003 0.000 0.850 72 Q CB 0.139 28.880 28.738 0.005 0.000 0.901 72 Q HN 0.449 nan 8.270 nan 0.000 0.429 73 Q N -0.125 119.675 119.800 -0.000 0.000 2.376 73 Q HA -0.043 4.298 4.340 0.001 0.000 0.206 73 Q C 2.096 178.093 176.000 -0.005 0.000 0.921 73 Q CA 0.107 55.910 55.803 -0.000 0.000 0.911 73 Q CB 0.251 28.988 28.738 -0.001 0.000 1.032 73 Q HN 0.341 nan 8.270 nan 0.000 0.510 74 L N 0.670 121.887 121.223 -0.010 0.000 2.056 74 L HA 0.022 4.363 4.340 0.001 0.000 0.207 74 L C 2.131 178.993 176.870 -0.014 0.000 1.078 74 L CA 2.213 57.042 54.840 -0.019 0.000 0.749 74 L CB -0.723 41.322 42.059 -0.023 0.000 0.901 74 L HN 0.116 nan 8.230 nan 0.000 0.433 75 A N -0.528 122.289 122.820 -0.005 0.000 1.873 75 A HA -0.226 4.095 4.320 0.001 0.000 0.215 75 A C 2.113 179.704 177.584 0.012 0.000 1.186 75 A CA 1.586 53.625 52.037 0.003 0.000 0.616 75 A CB -1.083 17.920 19.000 0.005 0.000 0.823 75 A HN 0.607 nan 8.150 nan 0.000 0.442 76 D N 0.193 120.600 120.400 0.011 0.000 2.137 76 D HA -0.150 4.491 4.640 0.001 0.000 0.189 76 D C 2.075 178.390 176.300 0.026 0.000 0.998 76 D CA 2.165 56.175 54.000 0.017 0.000 0.839 76 D CB -0.330 40.477 40.800 0.012 0.000 0.962 76 D HN 0.324 nan 8.370 nan 0.000 0.446 77 S N -0.256 115.457 115.700 0.020 0.000 2.383 77 S HA -0.147 4.323 4.470 0.001 0.000 0.227 77 S C 1.943 176.574 174.600 0.051 0.000 1.026 77 S CA 0.762 58.981 58.200 0.032 0.000 0.981 77 S CB -0.276 62.930 63.200 0.011 0.000 0.818 77 S HN 0.395 nan 8.310 nan 0.000 0.472 78 Q N 0.600 120.413 119.800 0.022 0.000 2.364 78 Q HA -0.019 4.322 4.340 0.001 0.000 0.209 78 Q C 1.256 177.321 176.000 0.109 0.000 0.977 78 Q CA 0.720 56.537 55.803 0.023 0.000 0.885 78 Q CB 0.062 28.792 28.738 -0.014 0.000 0.941 78 Q HN 0.396 nan 8.270 nan 0.000 0.464 79 N N -0.283 118.470 118.700 0.090 0.000 2.454 79 N HA -0.039 4.701 4.740 0.001 0.000 0.177 79 N C 0.590 176.154 175.510 0.091 0.000 1.049 79 N CA 0.490 53.592 53.050 0.086 0.000 0.887 79 N CB 0.194 38.710 38.487 0.048 0.000 1.095 79 N HN 0.035 nan 8.380 nan 0.000 0.446 80 K N 0.348 120.801 120.400 0.088 0.000 2.836 80 K HA -0.060 4.261 4.320 0.001 0.000 0.236 80 K C -0.001 176.675 176.600 0.127 0.000 1.015 80 K CA 0.097 56.428 56.287 0.075 0.000 1.194 80 K CB -0.201 32.333 32.500 0.056 0.000 1.002 80 K HN 0.180 nan 8.250 nan 0.000 0.479 81 Y N -0.875 119.424 120.300 -0.001 0.000 2.672 81 Y HA 0.258 4.809 4.550 0.001 0.000 0.252 81 Y C 0.458 176.357 175.900 -0.001 0.000 1.132 81 Y CA -0.275 57.824 58.100 -0.001 0.000 1.228 81 Y CB 0.593 39.052 38.460 -0.001 0.000 1.310 81 Y HN -0.058 nan 8.280 nan 0.000 0.549 82 K N -1.281 119.084 120.400 -0.058 0.000 2.354 82 K HA 0.138 4.458 4.320 0.001 0.000 0.210 82 K C 1.656 178.206 176.600 -0.084 0.000 1.184 82 K CA 1.001 57.226 56.287 -0.103 0.000 0.880 82 K CB 0.064 32.559 32.500 -0.009 0.000 1.328 82 K HN -0.044 nan 8.250 nan 0.000 0.466 83 T N 1.073 115.607 114.554 -0.035 0.000 2.760 83 T HA -0.204 4.146 4.350 0.001 0.000 0.269 83 T C 1.950 176.624 174.700 -0.043 0.000 1.047 83 T CA 2.037 64.121 62.100 -0.027 0.000 1.139 83 T CB -0.231 68.634 68.868 -0.006 0.000 0.855 83 T HN 0.178 nan 8.240 nan 0.000 0.471 84 S N 0.413 116.078 115.700 -0.059 0.000 2.404 84 S HA -0.025 4.446 4.470 0.001 0.000 0.223 84 S C 1.902 176.432 174.600 -0.118 0.000 1.040 84 S CA 1.072 59.230 58.200 -0.069 0.000 0.957 84 S CB -0.414 62.756 63.200 -0.050 0.000 0.826 84 S HN 0.577 nan 8.310 nan 0.000 0.491 85 N N 0.686 119.263 118.700 -0.206 0.000 2.000 85 N HA -0.165 4.576 4.740 0.001 0.000 0.198 85 N C 1.941 177.367 175.510 -0.141 0.000 1.057 85 N CA 1.652 54.553 53.050 -0.248 0.000 0.858 85 N CB -0.154 38.104 38.487 -0.382 0.000 1.057 85 N HN 0.113 nan 8.380 nan 0.000 0.423 86 R N 0.195 120.628 120.500 -0.111 0.000 2.113 86 R HA -0.073 4.267 4.340 0.001 0.000 0.244 86 R C 1.904 178.171 176.300 -0.055 0.000 1.142 86 R CA 0.918 56.976 56.100 -0.070 0.000 0.953 86 R CB -1.257 29.012 30.300 -0.052 0.000 0.860 86 R HN 0.214 nan 8.270 nan 0.000 0.438 87 V N 0.594 120.477 119.914 -0.052 0.000 3.284 87 V HA -0.164 3.957 4.120 0.001 0.000 0.273 87 V C 1.761 177.831 176.094 -0.039 0.000 1.178 87 V CA 1.320 63.597 62.300 -0.039 0.000 1.177 87 V CB -0.669 31.134 31.823 -0.033 0.000 0.793 87 V HN 0.279 nan 8.190 nan 0.000 0.536 88 I N -1.734 118.806 120.570 -0.051 0.000 3.650 88 I HA -0.003 4.168 4.170 0.001 0.000 0.261 88 I C 1.999 178.091 176.117 -0.041 0.000 1.154 88 I CA 0.409 61.681 61.300 -0.046 0.000 1.418 88 I CB 0.406 38.371 38.000 -0.058 0.000 1.539 88 I HN 0.019 nan 8.210 nan 0.000 0.449 89 V N 2.432 122.317 119.914 -0.050 0.000 2.764 89 V HA -0.283 3.838 4.120 0.001 0.000 0.261 89 V C 2.194 178.271 176.094 -0.028 0.000 1.108 89 V CA 2.433 64.709 62.300 -0.039 0.000 1.129 89 V CB -1.292 30.506 31.823 -0.043 0.000 0.701 89 V HN 0.616 nan 8.190 nan 0.000 0.495 90 E N -0.674 119.509 120.200 -0.029 0.000 2.162 90 E HA -0.088 4.263 4.350 0.001 0.000 0.193 90 E C 1.967 178.556 176.600 -0.019 0.000 0.953 90 E CA 1.001 57.388 56.400 -0.022 0.000 0.849 90 E CB -0.636 29.052 29.700 -0.021 0.000 0.810 90 E HN 0.400 nan 8.360 nan 0.000 0.470 91 T N 1.396 115.937 114.554 -0.021 0.000 2.977 91 T HA -0.036 4.315 4.350 0.001 0.000 0.271 91 T C 1.741 176.432 174.700 -0.015 0.000 1.105 91 T CA 0.905 62.994 62.100 -0.017 0.000 1.116 91 T CB -0.203 68.654 68.868 -0.018 0.000 0.878 91 T HN 0.172 nan 8.240 nan 0.000 0.509 92 I N 1.471 122.031 120.570 -0.016 0.000 2.163 92 I HA -0.187 3.983 4.170 0.001 0.000 0.240 92 I C 2.169 178.280 176.117 -0.011 0.000 1.081 92 I CA 1.272 62.564 61.300 -0.013 0.000 1.353 92 I CB -0.319 37.673 38.000 -0.014 0.000 1.054 92 I HN 0.205 nan 8.210 nan 0.000 0.407 93 N N 0.978 119.672 118.700 -0.011 0.000 2.223 93 N HA -0.108 4.633 4.740 0.001 0.000 0.185 93 N C 1.759 177.265 175.510 -0.008 0.000 1.016 93 N CA 1.143 54.188 53.050 -0.009 0.000 0.863 93 N CB -0.243 38.239 38.487 -0.009 0.000 0.983 93 N HN 0.329 nan 8.380 nan 0.000 0.429 94 I N -0.333 120.231 120.570 -0.009 0.000 2.676 94 I HA -0.125 4.046 4.170 0.001 0.000 0.259 94 I C 1.258 177.371 176.117 -0.008 0.000 1.194 94 I CA 1.008 62.303 61.300 -0.008 0.000 1.473 94 I CB 0.079 38.073 38.000 -0.010 0.000 1.096 94 I HN 0.152 nan 8.210 nan 0.000 0.443 95 L N -0.842 120.376 121.223 -0.008 0.000 2.902 95 L HA 0.096 4.436 4.340 0.001 0.000 0.254 95 L C 2.181 179.048 176.870 -0.006 0.000 1.115 95 L CA 0.069 54.904 54.840 -0.007 0.000 0.947 95 L CB 0.029 42.083 42.059 -0.008 0.000 1.369 95 L HN -0.008 nan 8.230 nan 0.000 0.538 96 K N 1.473 121.870 120.400 -0.006 0.000 2.002 96 K HA -0.140 4.181 4.320 0.001 0.000 0.209 96 K C -0.688 175.910 176.600 -0.003 0.000 1.048 96 K CA 1.607 57.892 56.287 -0.005 0.000 0.930 96 K CB -0.525 31.972 32.500 -0.005 0.000 0.714 96 K HN 0.090 nan 8.250 nan 0.000 0.438 97 P HA -0.087 nan 4.420 nan 0.000 0.215 97 P C 1.141 178.440 177.300 -0.002 0.000 1.157 97 P CA 1.780 64.879 63.100 -0.002 0.000 0.863 97 P CB -0.278 31.421 31.700 -0.002 0.000 0.787 98 G N -0.202 108.596 108.800 -0.003 0.000 2.485 98 G HA2 -0.218 3.743 3.960 0.001 0.000 0.221 98 G HA3 -0.218 3.743 3.960 0.001 0.000 0.221 98 G C 1.304 176.201 174.900 -0.005 0.000 1.115 98 G CA 0.592 45.689 45.100 -0.004 0.000 0.751 98 G HN 0.183 nan 8.290 nan 0.000 0.567 99 L N -0.319 120.901 121.223 -0.004 0.000 2.416 99 L HA 0.192 4.532 4.340 0.001 0.000 0.216 99 L C 2.467 179.335 176.870 -0.002 0.000 1.098 99 L CA 0.809 55.646 54.840 -0.005 0.000 0.840 99 L CB -0.068 41.989 42.059 -0.005 0.000 0.981 99 L HN 0.207 nan 8.230 nan 0.000 0.462 100 E N 0.504 120.703 120.200 -0.001 0.000 2.028 100 E HA -0.087 4.264 4.350 0.001 0.000 0.190 100 E C 2.113 178.715 176.600 0.003 0.000 0.984 100 E CA 1.421 57.822 56.400 0.002 0.000 0.800 100 E CB -0.239 29.463 29.700 0.002 0.000 0.758 100 E HN 0.306 nan 8.360 nan 0.000 0.448 101 G N 0.314 109.116 108.800 0.003 0.000 2.404 101 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 101 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 101 G C 1.713 176.615 174.900 0.003 0.000 1.174 101 G CA 1.058 46.161 45.100 0.005 0.000 0.780 101 G HN 0.422 nan 8.290 nan 0.000 0.537 102 A N 0.412 123.232 122.820 -0.001 0.000 1.997 102 A HA -0.232 4.089 4.320 0.001 0.000 0.221 102 A C 2.292 179.874 177.584 -0.004 0.000 1.172 102 A CA 2.552 54.586 52.037 -0.005 0.000 0.645 102 A CB -0.453 18.541 19.000 -0.009 0.000 0.813 102 A HN 0.468 nan 8.150 nan 0.000 0.454 103 Q N -0.534 119.266 119.800 -0.001 0.000 2.046 103 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 103 Q C 2.136 178.137 176.000 0.002 0.000 0.975 103 Q CA 2.350 58.153 55.803 -0.001 0.000 0.836 103 Q CB -0.510 28.229 28.738 0.001 0.000 0.896 103 Q HN 0.600 nan 8.270 nan 0.000 0.428 104 Q N -0.191 119.614 119.800 0.008 0.000 2.135 104 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 104 Q C 1.916 177.927 176.000 0.018 0.000 0.981 104 Q CA 1.685 57.498 55.803 0.016 0.000 0.856 104 Q CB -0.339 28.412 28.738 0.021 0.000 0.902 104 Q HN 0.558 nan 8.270 nan 0.000 0.425 105 L N 0.015 121.248 121.223 0.017 0.000 1.976 105 L HA -0.204 4.137 4.340 0.001 0.000 0.209 105 L C 2.034 178.926 176.870 0.037 0.000 1.071 105 L CA 1.630 56.486 54.840 0.026 0.000 0.746 105 L CB -0.734 41.331 42.059 0.011 0.000 0.890 105 L HN 0.260 nan 8.230 nan 0.000 0.432 106 D N -0.256 120.153 120.400 0.016 0.000 2.190 106 D HA -0.230 4.411 4.640 0.001 0.000 0.200 106 D C 2.002 178.309 176.300 0.013 0.000 0.992 106 D CA 1.313 55.328 54.000 0.025 0.000 0.854 106 D CB 0.041 40.841 40.800 0.000 0.000 0.936 106 D HN 0.296 nan 8.370 nan 0.000 0.462 107 E N 1.164 121.349 120.200 -0.025 0.000 2.017 107 E HA -0.144 4.207 4.350 0.001 0.000 0.193 107 E C 1.658 178.128 176.600 -0.218 0.000 0.997 107 E CA 1.389 57.726 56.400 -0.106 0.000 0.804 107 E CB -0.199 29.473 29.700 -0.048 0.000 0.757 107 E HN 0.348 nan 8.360 nan 0.000 0.448 108 N N -1.194 117.463 118.700 -0.071 0.000 2.043 108 N HA -0.223 4.517 4.740 0.001 0.000 0.193 108 N C 1.761 177.255 175.510 -0.027 0.000 1.037 108 N CA 1.124 54.165 53.050 -0.016 0.000 0.851 108 N CB -0.423 38.107 38.487 0.071 0.000 1.027 108 N HN 0.176 nan 8.380 nan 0.000 0.422 109 Y N 1.977 122.238 120.300 -0.066 0.000 2.283 109 Y HA -0.221 4.330 4.550 0.001 0.000 0.285 109 Y C 2.266 178.125 175.900 -0.069 0.000 1.176 109 Y CA 1.565 59.637 58.100 -0.046 0.000 1.229 109 Y CB -0.714 37.723 38.460 -0.039 0.000 0.975 109 Y HN 0.016 nan 8.280 nan 0.000 0.537 110 G N -0.945 107.766 108.800 -0.147 0.000 2.421 110 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 110 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 110 G C 1.408 176.173 174.900 -0.224 0.000 1.171 110 G CA 1.147 46.115 45.100 -0.220 0.000 0.775 110 G HN 0.460 nan 8.290 nan 0.000 0.543 111 H N 0.306 119.327 119.070 -0.080 0.000 2.261 111 H HA -0.012 4.544 4.556 0.001 0.000 0.301 111 H C 2.954 178.211 175.328 -0.118 0.000 1.067 111 H CA 1.218 57.220 56.048 -0.076 0.000 1.297 111 H CB -1.005 28.731 29.762 -0.043 0.000 1.377 111 H HN 0.129 nan 8.280 nan 0.000 0.492 112 V N 0.869 120.781 119.914 -0.004 0.000 2.278 112 V HA -0.295 3.826 4.120 0.001 0.000 0.251 112 V C 2.799 178.778 176.094 -0.191 0.000 1.062 112 V CA 2.212 64.460 62.300 -0.087 0.000 1.038 112 V CB -0.852 30.911 31.823 -0.099 0.000 0.646 112 V HN 0.427 nan 8.190 nan 0.000 0.447 113 S N 0.098 115.568 115.700 -0.385 0.000 2.368 113 S HA -0.228 4.243 4.470 0.001 0.000 0.225 113 S C 2.197 176.681 174.600 -0.193 0.000 1.030 113 S CA 2.428 60.369 58.200 -0.430 0.000 0.999 113 S CB -0.465 62.306 63.200 -0.716 0.000 0.844 113 S HN 0.876 nan 8.310 nan 0.000 0.459 114 T N -1.045 113.433 114.554 -0.126 0.000 2.985 114 T HA 0.063 4.414 4.350 0.001 0.000 0.266 114 T C 1.725 176.401 174.700 -0.041 0.000 1.076 114 T CA 1.290 63.355 62.100 -0.059 0.000 1.135 114 T CB -0.431 68.424 68.868 -0.021 0.000 0.890 114 T HN 0.628 nan 8.240 nan 0.000 0.480 115 E N 0.529 120.705 120.200 -0.040 0.000 2.047 115 E HA -0.103 4.248 4.350 0.001 0.000 0.191 115 E C 2.153 178.733 176.600 -0.032 0.000 0.987 115 E CA 0.902 57.286 56.400 -0.028 0.000 0.799 115 E CB -0.259 29.427 29.700 -0.023 0.000 0.752 115 E HN 0.382 nan 8.360 nan 0.000 0.449 116 L N 1.638 122.831 121.223 -0.049 0.000 1.990 116 L HA -0.222 4.119 4.340 0.001 0.000 0.213 116 L C 2.552 179.405 176.870 -0.028 0.000 1.072 116 L CA 2.103 56.919 54.840 -0.040 0.000 0.755 116 L CB -0.757 41.267 42.059 -0.059 0.000 0.889 116 L HN 0.073 nan 8.230 nan 0.000 0.432 117 R N -0.072 120.406 120.500 -0.036 0.000 2.083 117 R HA -0.182 4.159 4.340 0.001 0.000 0.237 117 R C 2.522 178.814 176.300 -0.014 0.000 1.137 117 R CA 1.899 57.986 56.100 -0.022 0.000 0.951 117 R CB -0.801 29.483 30.300 -0.026 0.000 0.851 117 R HN 0.421 nan 8.270 nan 0.000 0.434 118 R N -0.084 120.407 120.500 -0.016 0.000 2.096 118 R HA -0.162 4.179 4.340 0.001 0.000 0.240 118 R C 2.009 178.306 176.300 -0.006 0.000 1.139 118 R CA 1.866 57.960 56.100 -0.010 0.000 0.952 118 R CB -0.238 30.055 30.300 -0.011 0.000 0.854 118 R HN 0.074 nan 8.270 nan 0.000 0.436 119 R N 0.647 121.143 120.500 -0.007 0.000 2.103 119 R HA -0.122 4.219 4.340 0.001 0.000 0.234 119 R C 2.262 178.564 176.300 0.003 0.000 1.132 119 R CA 1.635 57.733 56.100 -0.003 0.000 0.925 119 R CB -1.069 29.228 30.300 -0.005 0.000 0.842 119 R HN 0.221 nan 8.270 nan 0.000 0.430 120 I N -0.152 120.421 120.570 0.004 0.000 2.145 120 I HA -0.292 3.878 4.170 0.001 0.000 0.244 120 I C 2.303 178.429 176.117 0.016 0.000 1.075 120 I CA 1.277 62.585 61.300 0.013 0.000 1.332 120 I CB -0.674 37.335 38.000 0.015 0.000 1.033 120 I HN -0.053 nan 8.210 nan 0.000 0.410 121 V N 0.066 119.985 119.914 0.009 0.000 2.252 121 V HA -0.370 3.751 4.120 0.001 0.000 0.249 121 V C 2.467 178.568 176.094 0.012 0.000 1.056 121 V CA 2.622 64.927 62.300 0.009 0.000 1.022 121 V CB -1.147 30.677 31.823 0.001 0.000 0.641 121 V HN 0.493 nan 8.190 nan 0.000 0.445 122 T N 0.357 114.917 114.554 0.009 0.000 2.652 122 T HA -0.221 4.130 4.350 0.001 0.000 0.267 122 T C 1.878 176.587 174.700 0.015 0.000 1.039 122 T CA 1.986 64.092 62.100 0.009 0.000 1.153 122 T CB -0.421 68.451 68.868 0.006 0.000 0.863 122 T HN 0.297 nan 8.240 nan 0.000 0.428 123 L N 1.628 122.860 121.223 0.016 0.000 2.017 123 L HA -0.005 4.336 4.340 0.001 0.000 0.208 123 L C 2.346 179.233 176.870 0.029 0.000 1.073 123 L CA 1.908 56.760 54.840 0.020 0.000 0.745 123 L CB -0.639 41.431 42.059 0.018 0.000 0.894 123 L HN 0.123 nan 8.230 nan 0.000 0.432 124 K N -1.137 119.285 120.400 0.036 0.000 2.152 124 K HA -0.272 4.049 4.320 0.001 0.000 0.206 124 K C 2.168 178.799 176.600 0.051 0.000 1.048 124 K CA 1.676 57.996 56.287 0.055 0.000 0.933 124 K CB -0.060 32.480 32.500 0.066 0.000 0.721 124 K HN 0.409 nan 8.250 nan 0.000 0.447 125 Q N 0.818 120.639 119.800 0.036 0.000 2.137 125 Q HA -0.036 4.305 4.340 0.001 0.000 0.198 125 Q C 1.822 177.839 176.000 0.028 0.000 0.960 125 Q CA 1.388 57.209 55.803 0.030 0.000 0.847 125 Q CB 0.086 28.836 28.738 0.020 0.000 0.915 125 Q HN 0.237 nan 8.270 nan 0.000 0.448 126 R N -1.101 119.414 120.500 0.024 0.000 2.075 126 R HA -0.030 4.311 4.340 0.001 0.000 0.232 126 R C 2.216 178.530 176.300 0.023 0.000 1.126 126 R CA 1.293 57.405 56.100 0.020 0.000 0.963 126 R CB -0.307 30.003 30.300 0.016 0.000 0.858 126 R HN 0.125 nan 8.270 nan 0.000 0.435 127 V N 0.680 120.611 119.914 0.029 0.000 2.295 127 V HA -0.249 3.872 4.120 0.001 0.000 0.246 127 V C 2.322 178.437 176.094 0.036 0.000 1.049 127 V CA 1.969 64.288 62.300 0.032 0.000 1.024 127 V CB -0.727 31.119 31.823 0.038 0.000 0.648 127 V HN 0.462 nan 8.190 nan 0.000 0.447 128 A N -0.737 122.111 122.820 0.046 0.000 1.958 128 A HA -0.317 4.004 4.320 0.001 0.000 0.221 128 A C 2.380 179.986 177.584 0.037 0.000 1.178 128 A CA 2.791 54.859 52.037 0.052 0.000 0.642 128 A CB -1.063 17.972 19.000 0.060 0.000 0.816 128 A HN 0.505 nan 8.150 nan 0.000 0.453 129 T N -0.255 114.317 114.554 0.029 0.000 2.708 129 T HA -0.165 4.185 4.350 0.001 0.000 0.266 129 T C 2.115 176.826 174.700 0.018 0.000 1.037 129 T CA 1.775 63.888 62.100 0.022 0.000 1.146 129 T CB -0.241 68.638 68.868 0.018 0.000 0.865 129 T HN 0.675 nan 8.240 nan 0.000 0.435 130 Q N 0.150 119.961 119.800 0.018 0.000 2.046 130 Q HA -0.042 4.299 4.340 0.001 0.000 0.200 130 Q C 2.560 178.568 176.000 0.013 0.000 0.975 130 Q CA 1.083 56.894 55.803 0.014 0.000 0.836 130 Q CB -0.452 28.294 28.738 0.013 0.000 0.896 130 Q HN 0.335 nan 8.270 nan 0.000 0.428 131 V N 2.018 121.943 119.914 0.018 0.000 2.324 131 V HA -0.326 3.795 4.120 0.001 0.000 0.250 131 V C 1.705 177.808 176.094 0.015 0.000 1.060 131 V CA 2.208 64.518 62.300 0.016 0.000 1.042 131 V CB -0.744 31.094 31.823 0.024 0.000 0.650 131 V HN 0.416 nan 8.190 nan 0.000 0.450 132 N N -0.570 118.142 118.700 0.019 0.000 2.106 132 N HA -0.162 4.579 4.740 0.001 0.000 0.188 132 N C 2.068 177.585 175.510 0.012 0.000 1.029 132 N CA 1.116 54.176 53.050 0.018 0.000 0.848 132 N CB -0.173 38.327 38.487 0.021 0.000 1.007 132 N HN 0.350 nan 8.380 nan 0.000 0.423 133 R N 0.824 121.330 120.500 0.011 0.000 2.091 133 R HA -0.049 4.292 4.340 0.001 0.000 0.238 133 R C 2.116 178.419 176.300 0.006 0.000 1.136 133 R CA 1.098 57.203 56.100 0.008 0.000 0.959 133 R CB -0.260 30.045 30.300 0.008 0.000 0.856 133 R HN 0.269 nan 8.270 nan 0.000 0.437 134 I N 0.494 121.068 120.570 0.006 0.000 2.226 134 I HA -0.287 3.884 4.170 0.001 0.000 0.245 134 I C 2.381 178.500 176.117 0.003 0.000 1.100 134 I CA 1.082 62.384 61.300 0.003 0.000 1.374 134 I CB -0.205 37.795 38.000 0.001 0.000 1.057 134 I HN 0.064 nan 8.210 nan 0.000 0.413 135 K N 1.027 121.430 120.400 0.005 0.000 2.057 135 K HA -0.116 4.205 4.320 0.001 0.000 0.207 135 K C 2.161 178.764 176.600 0.006 0.000 1.049 135 K CA 1.627 57.917 56.287 0.005 0.000 0.931 135 K CB -0.340 32.164 32.500 0.007 0.000 0.714 135 K HN 0.322 nan 8.250 nan 0.000 0.440 136 A N 1.167 123.991 122.820 0.007 0.000 1.930 136 A HA -0.106 4.215 4.320 0.001 0.000 0.217 136 A C 2.335 179.923 177.584 0.005 0.000 1.175 136 A CA 0.964 53.004 52.037 0.006 0.000 0.627 136 A CB -0.480 18.523 19.000 0.007 0.000 0.815 136 A HN 0.223 nan 8.150 nan 0.000 0.443 137 L N -0.785 120.441 121.223 0.005 0.000 1.976 137 L HA -0.279 4.062 4.340 0.001 0.000 0.209 137 L C 2.970 179.844 176.870 0.006 0.000 1.071 137 L CA 2.176 57.019 54.840 0.005 0.000 0.746 137 L CB -0.522 41.539 42.059 0.003 0.000 0.890 137 L HN 0.646 nan 8.230 nan 0.000 0.432 138 Q N 0.348 120.152 119.800 0.006 0.000 2.096 138 Q HA -0.282 4.059 4.340 0.001 0.000 0.208 138 Q C 1.729 177.735 176.000 0.010 0.000 0.993 138 Q CA 2.524 58.333 55.803 0.009 0.000 0.862 138 Q CB -0.192 28.551 28.738 0.008 0.000 0.915 138 Q HN 0.622 nan 8.270 nan 0.000 0.416 139 N N -0.413 118.291 118.700 0.008 0.000 2.381 139 N HA -0.098 4.643 4.740 0.001 0.000 0.182 139 N C 1.769 177.282 175.510 0.005 0.000 1.025 139 N CA 0.669 53.723 53.050 0.006 0.000 0.888 139 N CB -0.036 38.454 38.487 0.005 0.000 0.965 139 N HN 0.111 nan 8.380 nan 0.000 0.438 140 S N 1.050 116.753 115.700 0.006 0.000 2.357 140 S HA 0.075 4.545 4.470 0.001 0.000 0.221 140 S C 1.878 176.482 174.600 0.006 0.000 1.031 140 S CA 0.477 58.679 58.200 0.004 0.000 0.982 140 S CB -0.038 63.164 63.200 0.005 0.000 0.853 140 S HN 0.180 nan 8.310 nan 0.000 0.458 141 I N 1.455 122.032 120.570 0.011 0.000 2.286 141 I HA -0.176 3.995 4.170 0.001 0.000 0.248 141 I C 2.708 178.836 176.117 0.018 0.000 1.115 141 I CA 1.274 62.584 61.300 0.018 0.000 1.392 141 I CB -0.432 37.582 38.000 0.023 0.000 1.065 141 I HN 0.355 nan 8.210 nan 0.000 0.418 142 Q N 1.971 121.779 119.800 0.014 0.000 1.985 142 Q HA -0.280 4.061 4.340 0.001 0.000 0.207 142 Q C 1.973 177.970 176.000 -0.004 0.000 0.996 142 Q CA 2.522 58.331 55.803 0.010 0.000 0.851 142 Q CB -0.423 28.320 28.738 0.009 0.000 0.921 142 Q HN 0.661 nan 8.270 nan 0.000 0.418 143 E N -0.376 119.820 120.200 -0.007 0.000 2.265 143 E HA -0.256 4.095 4.350 0.001 0.000 0.196 143 E C 2.003 178.587 176.600 -0.026 0.000 0.996 143 E CA 1.106 57.495 56.400 -0.018 0.000 0.832 143 E CB -0.317 29.375 29.700 -0.013 0.000 0.756 143 E HN 0.584 nan 8.360 nan 0.000 0.491 144 Q N 1.010 120.801 119.800 -0.014 0.000 2.079 144 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 144 Q C 2.243 178.220 176.000 -0.037 0.000 0.974 144 Q CA 1.396 57.191 55.803 -0.013 0.000 0.840 144 Q CB 0.175 28.918 28.738 0.008 0.000 0.898 144 Q HN 0.221 nan 8.270 nan 0.000 0.430 145 V N -0.304 119.588 119.914 -0.036 0.000 2.427 145 V HA -0.207 3.914 4.120 0.001 0.000 0.248 145 V C 2.148 178.115 176.094 -0.212 0.000 1.051 145 V CA 1.272 63.514 62.300 -0.098 0.000 1.048 145 V CB -0.144 31.676 31.823 -0.006 0.000 0.666 145 V HN 0.249 nan 8.190 nan 0.000 0.456 146 V N -0.134 119.707 119.914 -0.122 0.000 2.427 146 V HA -0.255 3.866 4.120 0.001 0.000 0.248 146 V C 2.379 178.397 176.094 -0.127 0.000 1.051 146 V CA 2.258 64.488 62.300 -0.116 0.000 1.048 146 V CB -0.430 31.355 31.823 -0.062 0.000 0.666 146 V HN 0.664 nan 8.190 nan 0.000 0.456 147 E N -0.568 119.569 120.200 -0.105 0.000 2.046 147 E HA -0.186 4.165 4.350 0.001 0.000 0.190 147 E C 2.373 178.906 176.600 -0.112 0.000 0.982 147 E CA 1.011 57.361 56.400 -0.084 0.000 0.800 147 E CB -0.041 29.629 29.700 -0.051 0.000 0.756 147 E HN 0.309 nan 8.360 nan 0.000 0.449 148 M N 1.944 121.451 119.600 -0.155 0.000 2.073 148 M HA -0.237 4.244 4.480 0.001 0.000 0.258 148 M C 2.326 178.478 176.300 -0.247 0.000 1.070 148 M CA 1.996 57.197 55.300 -0.166 0.000 1.103 148 M CB -1.253 31.248 32.600 -0.166 0.000 1.321 148 M HN 0.163 nan 8.290 nan 0.000 0.405 149 K N -0.316 119.772 120.400 -0.520 0.000 2.160 149 K HA -0.208 4.113 4.320 0.001 0.000 0.206 149 K C 2.051 178.585 176.600 -0.111 0.000 1.047 149 K CA 1.630 57.697 56.287 -0.366 0.000 0.930 149 K CB -0.410 31.862 32.500 -0.380 0.000 0.720 149 K HN 0.308 nan 8.250 nan 0.000 0.450 150 R N 0.161 120.602 120.500 -0.098 0.000 2.080 150 R HA 0.031 4.372 4.340 0.001 0.000 0.222 150 R C 2.433 178.726 176.300 -0.012 0.000 1.107 150 R CA 0.761 56.837 56.100 -0.039 0.000 0.980 150 R CB -0.240 30.036 30.300 -0.040 0.000 0.879 150 R HN 0.157 nan 8.270 nan 0.000 0.439 151 L N 1.458 122.670 121.223 -0.019 0.000 2.027 151 L HA -0.130 4.211 4.340 0.001 0.000 0.206 151 L C 2.130 179.022 176.870 0.038 0.000 1.074 151 L CA 1.853 56.695 54.840 0.004 0.000 0.745 151 L CB -0.468 41.589 42.059 -0.004 0.000 0.898 151 L HN 0.156 nan 8.230 nan 0.000 0.433 152 E N -0.821 119.424 120.200 0.076 0.000 2.049 152 E HA -0.236 4.115 4.350 0.001 0.000 0.198 152 E C 2.090 178.783 176.600 0.154 0.000 1.007 152 E CA 2.125 58.615 56.400 0.151 0.000 0.809 152 E CB -0.121 29.741 29.700 0.270 0.000 0.749 152 E HN 0.386 nan 8.360 nan 0.000 0.450 153 V N 1.165 121.153 119.914 0.123 0.000 2.332 153 V HA -0.290 3.831 4.120 0.001 0.000 0.248 153 V C 2.083 178.226 176.094 0.082 0.000 1.055 153 V CA 2.341 64.704 62.300 0.106 0.000 1.038 153 V CB -0.670 31.194 31.823 0.070 0.000 0.651 153 V HN 0.392 nan 8.190 nan 0.000 0.450 154 D N -0.480 119.952 120.400 0.053 0.000 2.123 154 D HA -0.173 4.467 4.640 0.001 0.000 0.196 154 D C 1.986 178.309 176.300 0.038 0.000 0.992 154 D CA 1.239 55.261 54.000 0.036 0.000 0.833 154 D CB -0.015 40.796 40.800 0.018 0.000 0.954 154 D HN 0.296 nan 8.370 nan 0.000 0.455 155 I N 0.889 121.480 120.570 0.035 0.000 2.202 155 I HA -0.196 3.974 4.170 0.001 0.000 0.242 155 I C 2.185 178.334 176.117 0.052 0.000 1.091 155 I CA 1.256 62.559 61.300 0.004 0.000 1.368 155 I CB -1.331 36.627 38.000 -0.071 0.000 1.058 155 I HN 0.259 nan 8.210 nan 0.000 0.410 156 D N 1.404 121.888 120.400 0.141 0.000 2.106 156 D HA -0.216 4.425 4.640 0.001 0.000 0.191 156 D C 2.322 178.709 176.300 0.145 0.000 0.997 156 D CA 1.615 55.764 54.000 0.248 0.000 0.834 156 D CB 0.080 41.054 40.800 0.289 0.000 0.956 156 D HN 0.311 nan 8.370 nan 0.000 0.448 157 I N 0.393 121.022 120.570 0.099 0.000 2.179 157 I HA -0.240 3.931 4.170 0.001 0.000 0.242 157 I C 2.649 178.800 176.117 0.057 0.000 1.088 157 I CA 1.065 62.406 61.300 0.068 0.000 1.357 157 I CB -0.126 37.904 38.000 0.050 0.000 1.051 157 I HN -0.036 nan 8.210 nan 0.000 0.409 158 K N 0.622 121.051 120.400 0.048 0.000 2.097 158 K HA -0.063 4.258 4.320 0.001 0.000 0.205 158 K C 2.092 178.718 176.600 0.042 0.000 1.050 158 K CA 1.184 57.493 56.287 0.035 0.000 0.938 158 K CB -0.043 32.469 32.500 0.021 0.000 0.718 158 K HN 0.270 nan 8.250 nan 0.000 0.442 159 I N 0.653 121.258 120.570 0.058 0.000 2.286 159 I HA -0.275 3.896 4.170 0.001 0.000 0.248 159 I C 2.589 178.761 176.117 0.092 0.000 1.115 159 I CA 1.066 62.412 61.300 0.077 0.000 1.392 159 I CB -0.138 37.931 38.000 0.116 0.000 1.065 159 I HN 0.153 nan 8.210 nan 0.000 0.418 160 R N 1.243 121.798 120.500 0.092 0.000 2.148 160 R HA -0.091 4.250 4.340 0.001 0.000 0.227 160 R C 2.077 178.408 176.300 0.053 0.000 1.103 160 R CA 1.209 57.354 56.100 0.075 0.000 0.983 160 R CB -0.133 30.207 30.300 0.068 0.000 0.874 160 R HN 0.318 nan 8.270 nan 0.000 0.451 161 A N -0.500 122.347 122.820 0.046 0.000 2.239 161 A HA -0.053 4.268 4.320 0.001 0.000 0.209 161 A C 1.777 179.380 177.584 0.032 0.000 1.171 161 A CA 0.697 52.754 52.037 0.033 0.000 0.768 161 A CB -0.513 18.504 19.000 0.028 0.000 0.790 161 A HN 0.521 nan 8.150 nan 0.000 0.478 162 C N -1.303 118.021 119.300 0.040 0.000 2.590 162 C HA 0.116 4.577 4.460 0.001 0.000 0.272 162 C C 2.397 177.409 174.990 0.037 0.000 1.338 162 C CA 0.467 59.507 59.018 0.037 0.000 1.746 162 C CB -0.682 27.084 27.740 0.043 0.000 2.020 162 C HN 0.733 nan 8.230 nan 0.000 0.531 163 K N 1.151 121.576 120.400 0.041 0.000 2.218 163 K HA -0.156 4.164 4.320 0.001 0.000 0.205 163 K C 1.554 178.169 176.600 0.025 0.000 1.046 163 K CA 1.678 57.986 56.287 0.035 0.000 0.933 163 K CB -0.288 32.231 32.500 0.031 0.000 0.728 163 K HN 0.558 nan 8.250 nan 0.000 0.454 164 G N -1.183 107.631 108.800 0.023 0.000 3.434 164 G HA2 0.070 4.031 3.960 0.001 0.000 0.258 164 G HA3 0.070 4.031 3.960 0.001 0.000 0.258 164 G C 0.507 175.416 174.900 0.016 0.000 1.128 164 G CA -0.248 44.863 45.100 0.017 0.000 0.792 164 G HN 0.173 nan 8.290 nan 0.000 0.539 165 S N -1.199 114.512 115.700 0.019 0.000 2.769 165 S HA 0.144 4.615 4.470 0.001 0.000 0.258 165 S C 0.540 175.150 174.600 0.017 0.000 1.080 165 S CA -0.043 58.167 58.200 0.016 0.000 0.943 165 S CB 0.576 63.786 63.200 0.015 0.000 0.893 165 S HN 0.340 nan 8.310 nan 0.000 0.490 166 C N 2.105 121.418 119.300 0.021 0.000 2.391 166 C HA 0.793 5.254 4.460 0.001 0.000 0.339 166 C C 2.058 177.063 174.990 0.024 0.000 1.205 166 C CA -0.786 58.246 59.018 0.022 0.000 1.937 166 C CB 0.820 28.577 27.740 0.027 0.000 2.341 166 C HN 0.540 nan 8.230 nan 0.000 0.516 167 A N 1.570 124.403 122.820 0.021 0.000 2.032 167 A HA -0.110 4.211 4.320 0.001 0.000 0.221 167 A C 1.089 178.689 177.584 0.026 0.000 1.165 167 A CA 1.689 53.738 52.037 0.021 0.000 0.645 167 A CB -0.111 18.900 19.000 0.018 0.000 0.807 167 A HN 0.878 nan 8.150 nan 0.000 0.453 168 R N -1.750 118.771 120.500 0.035 0.000 2.774 168 R HA 0.513 4.854 4.340 0.001 0.000 0.272 168 R C -1.231 175.107 176.300 0.064 0.000 1.000 168 R CA 0.087 56.215 56.100 0.046 0.000 0.906 168 R CB 1.670 32.000 30.300 0.050 0.000 1.227 168 R HN 0.143 nan 8.270 nan 0.000 0.468 169 S N 2.952 118.695 115.700 0.070 0.000 2.561 169 S HA 0.446 4.917 4.470 0.001 0.000 0.303 169 S C -1.326 173.348 174.600 0.124 0.000 1.110 169 S CA -0.624 57.631 58.200 0.092 0.000 1.034 169 S CB 0.719 63.952 63.200 0.055 0.000 1.010 169 S HN 0.443 nan 8.310 nan 0.000 0.482 170 F N 3.874 123.845 119.950 0.035 0.000 2.410 170 F HA 0.429 4.956 4.527 0.001 0.000 0.348 170 F C 0.168 176.010 175.800 0.071 0.000 1.106 170 F CA -0.607 57.423 58.000 0.049 0.000 1.163 170 F CB 0.891 39.921 39.000 0.050 0.000 1.129 170 F HN 0.634 nan 8.300 nan 0.000 0.516 171 D N 5.750 125.716 120.400 -0.723 0.000 2.441 171 D HA 0.097 4.738 4.640 0.001 0.000 0.221 171 D C -1.484 174.512 176.300 -0.505 0.000 1.156 171 D CA 0.100 53.826 54.000 -0.457 0.000 0.896 171 D CB -0.201 40.409 40.800 -0.317 0.000 1.028 171 D HN 0.432 nan 8.370 nan 0.000 0.509 172 Y N 2.777 122.942 120.300 -0.225 0.000 2.387 172 Y HA 0.540 5.091 4.550 0.001 0.000 0.336 172 Y C -0.764 175.129 175.900 -0.013 0.000 1.067 172 Y CA -0.656 57.432 58.100 -0.020 0.000 1.114 172 Y CB 1.404 39.996 38.460 0.221 0.000 1.208 172 Y HN 0.250 nan 8.280 nan 0.000 0.458 173 Q N 2.904 122.230 119.800 -0.789 0.000 2.331 173 Q HA 0.563 4.903 4.340 0.001 0.000 0.272 173 Q C -1.654 173.986 176.000 -0.601 0.000 1.062 173 Q CA -0.743 54.772 55.803 -0.480 0.000 0.806 173 Q CB 2.274 30.843 28.738 -0.282 0.000 1.312 173 Q HN 0.599 nan 8.270 nan 0.000 0.431 174 V N 2.966 122.730 119.914 -0.250 0.000 2.583 174 V HA 0.204 4.325 4.120 0.001 0.000 0.287 174 V C -0.315 175.731 176.094 -0.078 0.000 1.051 174 V CA -0.376 61.867 62.300 -0.094 0.000 1.010 174 V CB 1.192 33.051 31.823 0.061 0.000 0.988 174 V HN 0.729 nan 8.190 nan 0.000 0.478 175 D N 4.972 125.340 120.400 -0.055 0.000 2.402 175 D HA 0.101 4.742 4.640 0.001 0.000 0.235 175 D C 0.897 177.197 176.300 0.001 0.000 1.226 175 D CA -0.234 53.735 54.000 -0.052 0.000 0.918 175 D CB 0.967 41.719 40.800 -0.080 0.000 1.043 175 D HN 0.488 nan 8.370 nan 0.000 0.506 176 K N 1.143 121.546 120.400 0.006 0.000 2.589 176 K HA -0.147 4.173 4.320 0.001 0.000 0.195 176 K C 0.300 176.927 176.600 0.045 0.000 1.040 176 K CA 0.935 57.243 56.287 0.035 0.000 0.950 176 K CB 0.204 32.714 32.500 0.017 0.000 0.781 176 K HN 0.492 nan 8.250 nan 0.000 0.486 177 E N -1.166 119.047 120.200 0.022 0.000 3.191 177 E HA 0.075 4.426 4.350 0.001 0.000 0.192 177 E C 0.982 177.570 176.600 -0.020 0.000 0.972 177 E CA -0.291 56.121 56.400 0.020 0.000 1.266 177 E CB 1.098 30.799 29.700 0.002 0.000 1.076 177 E HN 0.237 nan 8.360 nan 0.000 0.462 178 G N 0.081 108.841 108.800 -0.067 0.000 2.448 178 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 178 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 178 G C 0.913 175.574 174.900 -0.399 0.000 1.135 178 G CA 0.618 45.565 45.100 -0.256 0.000 0.784 178 G HN 0.224 nan 8.290 nan 0.000 0.543 179 Y N 0.553 120.868 120.300 0.025 0.000 2.478 179 Y HA 0.165 4.716 4.550 0.001 0.000 0.261 179 Y C 2.118 178.030 175.900 0.021 0.000 1.127 179 Y CA 0.061 58.178 58.100 0.028 0.000 1.288 179 Y CB 0.301 38.778 38.460 0.028 0.000 1.084 179 Y HN 0.102 nan 8.280 nan 0.000 0.530 180 D N 0.279 120.741 120.400 0.102 0.000 2.133 180 D HA -0.223 4.417 4.640 0.001 0.000 0.195 180 D C 1.834 178.146 176.300 0.020 0.000 0.997 180 D CA 1.620 55.653 54.000 0.055 0.000 0.840 180 D CB -0.235 40.580 40.800 0.024 0.000 0.947 180 D HN 0.266 nan 8.370 nan 0.000 0.452 181 N N -0.053 118.648 118.700 0.002 0.000 2.106 181 N HA -0.059 4.682 4.740 0.001 0.000 0.188 181 N C 1.683 177.212 175.510 0.032 0.000 1.029 181 N CA 0.808 53.842 53.050 -0.026 0.000 0.848 181 N CB -0.124 38.359 38.487 -0.007 0.000 1.007 181 N HN 0.119 nan 8.380 nan 0.000 0.423 182 I N 0.040 120.675 120.570 0.108 0.000 2.208 182 I HA -0.276 3.895 4.170 0.001 0.000 0.245 182 I C 2.311 178.520 176.117 0.153 0.000 1.097 182 I CA 1.080 62.486 61.300 0.176 0.000 1.363 182 I CB -0.298 37.810 38.000 0.180 0.000 1.051 182 I HN 0.306 nan 8.210 nan 0.000 0.413 183 Q N 1.366 121.237 119.800 0.119 0.000 2.084 183 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 183 Q C 2.006 178.036 176.000 0.050 0.000 0.978 183 Q CA 1.812 57.667 55.803 0.085 0.000 0.844 183 Q CB -0.070 28.714 28.738 0.076 0.000 0.898 183 Q HN 0.342 nan 8.270 nan 0.000 0.426 184 K N -1.263 119.141 120.400 0.007 0.000 2.217 184 K HA -0.086 4.235 4.320 0.001 0.000 0.202 184 K C 2.049 178.631 176.600 -0.030 0.000 1.051 184 K CA 0.935 57.197 56.287 -0.041 0.000 0.952 184 K CB -0.071 32.366 32.500 -0.104 0.000 0.736 184 K HN 0.299 nan 8.250 nan 0.000 0.453 185 H N 0.167 119.247 119.070 0.017 0.000 2.395 185 H HA -0.036 4.521 4.556 0.001 0.000 0.299 185 H C 1.902 177.237 175.328 0.012 0.000 1.070 185 H CA 0.915 56.971 56.048 0.012 0.000 1.356 185 H CB 0.121 29.892 29.762 0.014 0.000 1.401 185 H HN 0.026 nan 8.280 nan 0.000 0.524 186 L N 0.601 121.912 121.223 0.148 0.000 1.961 186 L HA -0.138 4.202 4.340 0.001 0.000 0.209 186 L C 2.682 179.585 176.870 0.055 0.000 1.075 186 L CA 2.325 57.217 54.840 0.085 0.000 0.749 186 L CB -1.206 40.896 42.059 0.072 0.000 0.890 186 L HN 0.345 nan 8.230 nan 0.000 0.433 187 T N -2.973 111.606 114.554 0.041 0.000 2.946 187 T HA -0.258 4.093 4.350 0.001 0.000 0.270 187 T C 1.725 176.438 174.700 0.020 0.000 1.129 187 T CA 1.234 63.348 62.100 0.023 0.000 1.103 187 T CB -0.341 68.536 68.868 0.015 0.000 0.839 187 T HN 0.337 nan 8.240 nan 0.000 0.544 188 Q N 1.644 121.464 119.800 0.035 0.000 1.946 188 Q HA 0.100 4.441 4.340 0.001 0.000 0.199 188 Q C 2.712 178.729 176.000 0.028 0.000 0.979 188 Q CA 1.852 57.676 55.803 0.034 0.000 0.834 188 Q CB -0.875 27.905 28.738 0.069 0.000 0.899 188 Q HN 0.600 nan 8.270 nan 0.000 0.431 189 A N 0.347 123.191 122.820 0.040 0.000 2.076 189 A HA -0.141 4.180 4.320 0.001 0.000 0.220 189 A C 2.236 179.822 177.584 0.004 0.000 1.160 189 A CA 1.882 53.930 52.037 0.019 0.000 0.653 189 A CB -0.623 18.389 19.000 0.021 0.000 0.801 189 A HN 0.430 nan 8.150 nan 0.000 0.455 190 S N -0.038 115.667 115.700 0.008 0.000 2.461 190 S HA -0.089 4.382 4.470 0.001 0.000 0.228 190 S C 2.103 176.696 174.600 -0.011 0.000 1.005 190 S CA 1.507 59.707 58.200 -0.000 0.000 0.942 190 S CB -0.414 62.789 63.200 0.006 0.000 0.776 190 S HN 0.865 nan 8.310 nan 0.000 0.514 191 S N 0.559 116.253 115.700 -0.010 0.000 2.527 191 S HA 0.242 4.713 4.470 0.001 0.000 0.222 191 S C 0.630 175.207 174.600 -0.037 0.000 0.985 191 S CA -0.272 57.917 58.200 -0.019 0.000 0.921 191 S CB -0.632 62.560 63.200 -0.013 0.000 0.772 191 S HN 0.502 nan 8.310 nan 0.000 0.529 192 I N 2.914 123.460 120.570 -0.040 0.000 2.598 192 I HA 0.119 4.290 4.170 0.001 0.000 0.284 192 I C -0.027 176.028 176.117 -0.104 0.000 1.140 192 I CA -0.070 61.191 61.300 -0.066 0.000 1.420 192 I CB 0.292 38.261 38.000 -0.052 0.000 1.387 192 I HN 0.147 nan 8.210 nan 0.000 0.553 193 D N 7.501 127.799 120.400 -0.168 0.000 2.380 193 D HA 0.188 4.829 4.640 0.001 0.000 0.230 193 D C 0.573 176.627 176.300 -0.411 0.000 1.154 193 D CA -0.343 53.503 54.000 -0.257 0.000 0.859 193 D CB 0.830 41.455 40.800 -0.292 0.000 1.045 193 D HN 0.309 nan 8.370 nan 0.000 0.495 194 M N 2.432 121.878 119.600 -0.257 0.000 2.568 194 M HA 0.070 4.551 4.480 0.001 0.000 0.226 194 M C -0.167 176.041 176.300 -0.154 0.000 1.148 194 M CA 0.018 55.205 55.300 -0.189 0.000 1.007 194 M CB -1.352 31.207 32.600 -0.068 0.000 1.651 194 M HN 0.568 nan 8.290 nan 0.000 0.488 195 H N -1.774 117.216 119.070 -0.132 0.000 2.748 195 H HA -0.112 4.444 4.556 0.001 0.000 0.322 195 H C -2.265 172.951 175.328 -0.187 0.000 1.208 195 H CA -0.515 55.388 56.048 -0.242 0.000 1.151 195 H CB -1.831 27.666 29.762 -0.441 0.000 1.505 195 H HN 0.285 nan 8.280 nan 0.000 0.429 196 P HA -0.077 nan 4.420 nan 0.000 0.272 196 P C 0.397 177.829 177.300 0.219 0.000 1.239 196 P CA 0.463 63.618 63.100 0.092 0.000 0.807 196 P CB 0.449 32.181 31.700 0.053 0.000 0.951 197 D N -1.878 118.644 120.400 0.205 0.000 2.699 197 D HA -0.191 4.450 4.640 0.001 0.000 0.239 197 D C -0.839 175.675 176.300 0.357 0.000 1.136 197 D CA 0.974 55.106 54.000 0.219 0.000 0.668 197 D CB -1.500 39.407 40.800 0.180 0.000 1.060 197 D HN 0.211 nan 8.370 nan 0.000 0.429 198 F N 0.598 120.567 119.950 0.031 0.000 2.550 198 F HA 0.235 4.763 4.527 0.001 0.000 0.348 198 F C 1.090 176.902 175.800 0.019 0.000 1.219 198 F CA -0.458 57.558 58.000 0.026 0.000 1.203 198 F CB 1.304 40.326 39.000 0.036 0.000 1.436 198 F HN -0.198 nan 8.300 nan 0.000 0.541 199 Q N 1.299 121.105 119.800 0.009 0.000 2.112 199 Q HA 0.171 4.512 4.340 0.001 0.000 0.222 199 Q C -0.044 175.915 176.000 -0.069 0.000 0.798 199 Q CA 0.036 55.839 55.803 -0.000 0.000 1.060 199 Q CB 0.524 29.270 28.738 0.013 0.000 1.184 199 Q HN 0.371 nan 8.270 nan 0.000 0.475 200 T N -1.354 113.095 114.554 -0.175 0.000 2.829 200 T HA 0.776 5.127 4.350 0.001 0.000 0.282 200 T C 0.234 174.813 174.700 -0.202 0.000 0.990 200 T CA -0.063 61.910 62.100 -0.212 0.000 1.028 200 T CB 1.655 70.332 68.868 -0.318 0.000 0.951 200 T HN 0.203 nan 8.240 nan 0.000 0.460 201 T N -1.092 113.388 114.554 -0.124 0.000 2.858 201 T HA 0.705 5.056 4.350 0.001 0.000 0.285 201 T C 0.755 175.412 174.700 -0.071 0.000 1.052 201 T CA -0.250 61.800 62.100 -0.084 0.000 1.009 201 T CB 1.478 70.319 68.868 -0.044 0.000 1.241 201 T HN 0.856 nan 8.240 nan 0.000 0.542 202 T N -1.868 112.660 114.554 -0.045 0.000 3.192 202 T HA 0.259 4.610 4.350 0.001 0.000 0.295 202 T C 1.463 176.152 174.700 -0.018 0.000 0.947 202 T CA -0.496 61.584 62.100 -0.032 0.000 0.916 202 T CB -0.251 68.601 68.868 -0.027 0.000 1.169 202 T HN 0.416 nan 8.240 nan 0.000 0.540 203 L N 2.603 123.816 121.223 -0.017 0.000 3.666 203 L HA -0.284 4.056 4.340 0.001 0.000 0.149 203 L C 1.641 178.506 176.870 -0.008 0.000 3.567 203 L CA 2.557 57.389 54.840 -0.012 0.000 1.402 203 L CB -2.331 39.720 42.059 -0.013 0.000 2.948 203 L HN 0.909 nan 8.230 nan 0.000 0.605 204 S N -0.127 115.569 115.700 -0.007 0.000 3.129 204 S HA -0.099 4.372 4.470 0.001 0.000 0.371 204 S C 0.440 175.043 174.600 0.005 0.000 1.196 204 S CA 0.506 58.704 58.200 -0.002 0.000 0.989 204 S CB -0.384 62.815 63.200 -0.002 0.000 0.695 204 S HN 0.435 nan 8.310 nan 0.000 0.499 205 T N 5.960 120.520 114.554 0.011 0.000 3.688 205 T HA 0.244 4.595 4.350 0.001 0.000 0.307 205 T C 0.660 175.376 174.700 0.026 0.000 1.382 205 T CA -0.415 61.703 62.100 0.030 0.000 1.136 205 T CB -0.804 68.093 68.868 0.049 0.000 1.207 205 T HN 0.525 nan 8.240 nan 0.000 0.854 206 L N 1.988 123.222 121.223 0.017 0.000 2.536 206 L HA 0.006 4.347 4.340 0.001 0.000 0.294 206 L C 0.919 177.797 176.870 0.013 0.000 1.257 206 L CA -0.009 54.838 54.840 0.012 0.000 0.850 206 L CB -0.017 42.046 42.059 0.007 0.000 1.105 206 L HN 0.575 nan 8.230 nan 0.000 0.517 207 K N 2.598 123.003 120.400 0.009 0.000 4.418 207 K HA -0.196 4.125 4.320 0.001 0.000 0.285 207 K C -0.627 175.979 176.600 0.009 0.000 0.874 207 K CA 0.547 56.838 56.287 0.007 0.000 0.844 207 K CB -0.649 31.854 32.500 0.004 0.000 1.691 207 K HN 0.433 nan 8.250 nan 0.000 0.433 208 M N 2.350 121.957 119.600 0.011 0.000 2.213 208 M HA 0.221 4.702 4.480 0.001 0.000 0.243 208 M C -1.316 174.990 176.300 0.009 0.000 0.979 208 M CA -0.108 55.200 55.300 0.014 0.000 1.037 208 M CB 1.458 34.076 32.600 0.031 0.000 2.200 208 M HN 0.290 nan 8.290 nan 0.000 0.465 209 R N 2.748 123.250 120.500 0.004 0.000 2.599 209 R HA 0.601 4.942 4.340 0.001 0.000 0.295 209 R C -1.643 174.656 176.300 -0.001 0.000 0.963 209 R CA -1.280 54.820 56.100 0.001 0.000 0.883 209 R CB 1.438 31.738 30.300 0.001 0.000 1.171 209 R HN 0.391 nan 8.270 nan 0.000 0.450 210 P HA -0.168 nan 4.420 nan 0.000 0.203 210 P C 0.114 177.412 177.300 -0.004 0.000 0.967 210 P CA 0.673 63.770 63.100 -0.004 0.000 0.946 210 P CB 0.313 32.011 31.700 -0.003 0.000 0.690 211 L N -5.356 115.866 121.223 -0.003 0.000 1.654 211 L HA 0.199 4.540 4.340 0.001 0.000 0.130 211 L C -1.424 175.445 176.870 -0.001 0.000 1.698 211 L CA 0.167 55.005 54.840 -0.003 0.000 1.006 211 L CB -0.548 41.509 42.059 -0.004 0.000 1.657 211 L HN -0.099 nan 8.230 nan 0.000 0.389 212 K N 1.716 122.115 120.400 -0.001 0.000 2.640 212 K HA 0.337 4.658 4.320 0.001 0.000 0.245 212 K C -0.351 176.249 176.600 0.000 0.000 0.962 212 K CA -0.396 55.891 56.287 -0.000 0.000 0.896 212 K CB 1.819 34.319 32.500 -0.001 0.000 1.147 212 K HN 0.281 nan 8.250 nan 0.000 0.445 213 D N 0.496 120.897 120.400 0.002 0.000 2.178 213 D HA -0.098 4.543 4.640 0.001 0.000 0.217 213 D C 0.892 177.193 176.300 0.003 0.000 0.992 213 D CA 1.260 55.262 54.000 0.003 0.000 0.895 213 D CB 0.260 41.063 40.800 0.004 0.000 1.031 213 D HN 0.452 nan 8.370 nan 0.000 0.453 214 S N 0.648 116.349 115.700 0.003 0.000 2.815 214 S HA 0.134 4.605 4.470 0.001 0.000 0.254 214 S C 0.708 175.310 174.600 0.002 0.000 1.197 214 S CA -0.301 57.901 58.200 0.003 0.000 1.216 214 S CB -0.071 63.131 63.200 0.003 0.000 0.871 214 S HN 0.071 nan 8.310 nan 0.000 0.473 215 N N 0.313 119.014 118.700 0.002 0.000 2.266 215 N HA 0.129 4.870 4.740 0.001 0.000 0.217 215 N C 1.217 176.728 175.510 0.001 0.000 1.211 215 N CA 0.497 53.547 53.050 0.002 0.000 0.881 215 N CB 0.677 39.165 38.487 0.001 0.000 1.153 215 N HN 0.325 nan 8.380 nan 0.000 0.489 216 V N 1.717 121.631 119.914 0.000 0.000 2.323 216 V HA -0.015 4.106 4.120 0.001 0.000 0.244 216 V C -1.155 174.939 176.094 -0.000 0.000 1.041 216 V CA 1.252 63.552 62.300 -0.001 0.000 1.025 216 V CB -1.496 30.327 31.823 -0.001 0.000 0.656 216 V HN 0.143 nan 8.190 nan 0.000 0.451 217 P HA 0.183 nan 4.420 nan 0.000 0.254 217 P C 0.173 177.474 177.300 0.002 0.000 1.631 217 P CA 0.135 63.236 63.100 0.001 0.000 0.861 217 P CB -0.081 31.620 31.700 0.001 0.000 1.663 218 E N 0.000 120.201 120.200 0.002 0.000 2.725 218 E HA 0.000 4.351 4.350 0.001 0.000 0.291 218 E CA 0.000 56.402 56.400 0.004 0.000 0.976 218 E CB 0.000 29.702 29.700 0.004 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440