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 2z3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.447 174.600 -0.255 0.000 1.055 2 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 I N 1.285 121.501 120.570 -0.590 0.000 2.480 3 I HA 0.177 4.347 4.170 0.000 0.000 0.251 3 I C 0.405 176.083 176.117 -0.733 0.000 1.124 3 I CA 1.107 61.878 61.300 -0.882 0.000 1.444 3 I CB -0.151 36.842 38.000 -1.678 0.000 1.098 3 I HN 0.260 nan 8.210 nan 0.000 0.428 4 V N 3.143 122.624 119.914 -0.723 0.000 2.448 4 V HA 0.352 4.472 4.120 0.000 0.000 0.295 4 V C -0.360 175.779 176.094 0.075 0.000 1.025 4 V CA -0.745 61.403 62.300 -0.254 0.000 0.859 4 V CB 1.840 33.494 31.823 -0.282 0.000 0.988 4 V HN 0.259 nan 8.190 nan 0.000 0.431 5 N N 4.491 123.294 118.700 0.172 0.000 2.342 5 N HA 0.556 5.296 4.740 0.000 0.000 0.293 5 N C -0.835 174.867 175.510 0.320 0.000 1.026 5 N CA -0.475 52.704 53.050 0.215 0.000 0.857 5 N CB 2.861 41.424 38.487 0.127 0.000 1.256 5 N HN 0.506 nan 8.380 nan 0.000 0.484 6 I N 2.637 123.405 120.570 0.330 0.000 2.416 6 I HA 0.081 4.251 4.170 0.000 0.000 0.288 6 I C 1.531 177.792 176.117 0.240 0.000 1.051 6 I CA -0.184 61.333 61.300 0.361 0.000 1.375 6 I CB 1.008 39.226 38.000 0.363 0.000 1.407 6 I HN 0.402 nan 8.210 nan 0.000 0.516 7 L N 4.522 125.872 121.223 0.210 0.000 2.286 7 L HA 0.160 4.500 4.340 0.000 0.000 0.203 7 L C 0.591 177.529 176.870 0.113 0.000 1.068 7 L CA 0.428 55.346 54.840 0.131 0.000 0.811 7 L CB -0.125 41.987 42.059 0.090 0.000 0.989 7 L HN 0.724 nan 8.230 nan 0.000 0.467 8 S N -0.605 115.165 115.700 0.116 0.000 2.537 8 S HA 0.573 5.043 4.470 0.000 0.000 0.270 8 S C -0.944 173.719 174.600 0.105 0.000 1.142 8 S CA -0.757 57.503 58.200 0.100 0.000 0.870 8 S CB 2.387 65.623 63.200 0.060 0.000 1.112 8 S HN -0.048 nan 8.310 nan 0.000 0.466 9 V N 1.082 121.077 119.914 0.135 0.000 2.588 9 V HA 0.863 4.983 4.120 0.000 0.000 0.304 9 V C -1.372 174.775 176.094 0.089 0.000 1.042 9 V CA -0.535 61.849 62.300 0.140 0.000 0.877 9 V CB 1.507 33.491 31.823 0.268 0.000 0.996 9 V HN 1.087 nan 8.190 nan 0.000 0.425 10 N N 4.507 123.218 118.700 0.018 0.000 2.399 10 N HA 0.532 5.272 4.740 0.000 0.000 0.284 10 N C -1.226 174.188 175.510 -0.159 0.000 1.025 10 N CA -0.462 52.558 53.050 -0.049 0.000 0.885 10 N CB 2.257 40.722 38.487 -0.037 0.000 1.339 10 N HN 0.622 nan 8.380 nan 0.000 0.487 11 V N 5.571 125.332 119.914 -0.255 0.000 2.389 11 V HA 0.137 4.257 4.120 0.000 0.000 0.264 11 V C 1.683 177.627 176.094 -0.250 0.000 1.049 11 V CA -0.337 61.706 62.300 -0.429 0.000 0.932 11 V CB 0.478 32.003 31.823 -0.498 0.000 1.011 11 V HN 0.722 nan 8.190 nan 0.000 0.475 12 L N 3.632 124.723 121.223 -0.220 0.000 2.093 12 L HA 0.001 4.341 4.340 0.000 0.000 0.208 12 L C 1.088 177.890 176.870 -0.115 0.000 1.085 12 L CA 0.895 55.657 54.840 -0.131 0.000 0.755 12 L CB -0.189 41.812 42.059 -0.097 0.000 0.904 12 L HN 0.873 nan 8.230 nan 0.000 0.435 13 N N 0.230 118.844 118.700 -0.144 0.000 2.706 13 N HA 0.169 4.909 4.740 0.000 0.000 0.240 13 N C -1.216 174.233 175.510 -0.102 0.000 1.039 13 N CA -0.211 52.776 53.050 -0.105 0.000 0.888 13 N CB 0.879 39.299 38.487 -0.112 0.000 1.128 13 N HN 0.025 nan 8.380 nan 0.000 0.512 14 N N 2.004 120.673 118.700 -0.052 0.000 2.454 14 N HA 0.451 5.191 4.740 0.000 0.000 0.291 14 N C -2.643 172.891 175.510 0.039 0.000 1.079 14 N CA -0.888 52.150 53.050 -0.020 0.000 0.893 14 N CB 2.098 40.544 38.487 -0.069 0.000 1.512 14 N HN 0.333 nan 8.380 nan 0.000 0.497 15 P HA 0.606 nan 4.420 nan 0.000 0.274 15 P C -1.389 176.090 177.300 0.298 0.000 1.256 15 P CA -0.588 62.636 63.100 0.207 0.000 0.795 15 P CB 1.206 33.069 31.700 0.273 0.000 1.038 16 A N 0.171 123.101 122.820 0.184 0.000 2.566 16 A HA 0.493 4.813 4.320 0.000 0.000 0.292 16 A C -0.595 176.607 177.584 -0.635 0.000 1.112 16 A CA -0.903 50.995 52.037 -0.231 0.000 0.707 16 A CB 1.115 19.944 19.000 -0.285 0.000 1.302 16 A HN 0.476 nan 8.150 nan 0.000 0.409 17 K N 0.256 119.981 120.400 -1.124 0.000 2.436 17 K HA 0.132 4.452 4.320 0.000 0.000 0.275 17 K C 0.668 176.978 176.600 -0.483 0.000 0.999 17 K CA 0.044 55.712 56.287 -1.032 0.000 0.980 17 K CB 0.239 32.234 32.500 -0.842 0.000 0.919 17 K HN 0.635 nan 8.250 nan 0.000 0.484 18 F N 2.493 122.205 119.950 -0.398 0.000 2.111 18 F HA -0.342 4.185 4.527 0.000 0.000 0.300 18 F C 2.112 177.735 175.800 -0.296 0.000 1.088 18 F CA 2.309 60.156 58.000 -0.254 0.000 1.243 18 F CB -0.035 38.877 39.000 -0.146 0.000 0.996 18 F HN 0.607 nan 8.300 nan 0.000 0.483 19 S N -1.312 114.352 115.700 -0.061 0.000 2.593 19 S HA 0.042 4.512 4.470 0.000 0.000 0.217 19 S C 0.264 174.713 174.600 -0.252 0.000 0.966 19 S CA -0.242 57.896 58.200 -0.104 0.000 0.914 19 S CB -0.608 62.587 63.200 -0.010 0.000 0.776 19 S HN 0.214 nan 8.310 nan 0.000 0.523 20 D N 3.913 124.099 120.400 -0.357 0.000 2.399 20 D HA 0.321 4.961 4.640 0.000 0.000 0.241 20 D C -2.513 173.553 176.300 -0.391 0.000 1.133 20 D CA -1.505 52.292 54.000 -0.337 0.000 0.890 20 D CB 0.373 40.957 40.800 -0.360 0.000 1.201 20 D HN 0.170 nan 8.370 nan 0.000 0.432 21 P HA -0.044 nan 4.420 nan 0.000 0.266 21 P C -0.623 176.528 177.300 -0.248 0.000 1.193 21 P CA 0.338 63.326 63.100 -0.186 0.000 0.770 21 P CB 0.137 31.790 31.700 -0.078 0.000 0.836 22 Y N 1.495 121.725 120.300 -0.116 0.000 2.335 22 Y HA 0.251 4.801 4.550 0.000 0.000 0.331 22 Y C 1.127 176.983 175.900 -0.073 0.000 1.094 22 Y CA 0.429 58.470 58.100 -0.099 0.000 1.253 22 Y CB 0.764 39.251 38.460 0.045 0.000 1.203 22 Y HN 0.116 nan 8.280 nan 0.000 0.508 23 K N 4.436 124.824 120.400 -0.019 0.000 2.535 23 K HA 0.427 4.747 4.320 0.000 0.000 0.253 23 K C -1.639 174.882 176.600 -0.132 0.000 0.953 23 K CA -0.418 55.864 56.287 -0.008 0.000 0.863 23 K CB 1.207 33.682 32.500 -0.042 0.000 1.111 23 K HN 0.436 nan 8.250 nan 0.000 0.431 24 F N 1.376 121.280 119.950 -0.077 0.000 2.469 24 F HA 0.262 4.789 4.527 0.000 0.000 0.332 24 F C 0.421 176.127 175.800 -0.157 0.000 1.103 24 F CA -0.744 57.188 58.000 -0.114 0.000 0.979 24 F CB 1.793 40.722 39.000 -0.118 0.000 1.137 24 F HN 0.424 nan 8.300 nan 0.000 0.463 25 E N 4.727 124.904 120.200 -0.039 0.000 2.113 25 E HA 0.502 4.852 4.350 0.000 0.000 0.273 25 E C -1.286 175.198 176.600 -0.194 0.000 0.924 25 E CA -0.341 55.976 56.400 -0.139 0.000 0.764 25 E CB 0.852 30.499 29.700 -0.089 0.000 1.104 25 E HN 0.563 nan 8.360 nan 0.000 0.406 26 I N 3.739 124.037 120.570 -0.454 0.000 2.406 26 I HA 0.273 4.443 4.170 0.000 0.000 0.290 26 I C -0.476 175.501 176.117 -0.234 0.000 0.999 26 I CA -0.629 60.429 61.300 -0.403 0.000 1.124 26 I CB 2.238 39.758 38.000 -0.799 0.000 1.289 26 I HN 0.427 nan 8.210 nan 0.000 0.441 27 T N 6.641 121.191 114.554 -0.007 0.000 2.792 27 T HA 0.659 5.009 4.350 0.000 0.000 0.280 27 T C -0.660 174.154 174.700 0.190 0.000 0.990 27 T CA -0.435 61.685 62.100 0.033 0.000 0.960 27 T CB 0.868 69.731 68.868 -0.009 0.000 0.939 27 T HN 0.405 nan 8.240 nan 0.000 0.439 28 F N 0.197 120.238 119.950 0.151 0.000 2.626 28 F HA 0.851 5.378 4.527 0.000 0.000 0.311 28 F C -0.683 175.201 175.800 0.140 0.000 1.088 28 F CA -1.364 56.755 58.000 0.200 0.000 0.949 28 F CB 1.637 40.851 39.000 0.355 0.000 1.322 28 F HN 0.490 nan 8.300 nan 0.000 0.461 29 E N 1.339 121.719 120.200 0.300 0.000 2.248 29 E HA 0.602 4.952 4.350 0.000 0.000 0.267 29 E C -2.078 174.635 176.600 0.188 0.000 0.877 29 E CA -0.738 55.744 56.400 0.136 0.000 0.759 29 E CB 2.117 31.854 29.700 0.062 0.000 1.182 29 E HN 0.994 nan 8.360 nan 0.000 0.418 30 C N 5.702 125.070 119.300 0.113 0.000 2.481 30 C HA 0.401 4.861 4.460 0.000 0.000 0.324 30 C C 0.758 175.723 174.990 -0.040 0.000 1.170 30 C CA -0.536 58.495 59.018 0.023 0.000 1.361 30 C CB -0.015 27.788 27.740 0.106 0.000 1.977 30 C HN 0.984 nan 8.230 nan 0.000 0.459 31 L N 3.199 124.358 121.223 -0.107 0.000 2.049 31 L HA 0.135 4.475 4.340 0.000 0.000 0.203 31 L C 1.385 178.203 176.870 -0.086 0.000 1.074 31 L CA 1.420 56.203 54.840 -0.095 0.000 0.749 31 L CB -0.449 41.536 42.059 -0.123 0.000 0.907 31 L HN 0.802 nan 8.230 nan 0.000 0.439 32 E N 0.935 121.059 120.200 -0.125 0.000 2.222 32 E HA 0.371 4.721 4.350 0.000 0.000 0.272 32 E C -2.556 174.000 176.600 -0.073 0.000 0.982 32 E CA -2.407 53.935 56.400 -0.096 0.000 0.842 32 E CB 0.835 30.465 29.700 -0.117 0.000 1.144 32 E HN -0.065 nan 8.360 nan 0.000 0.397 33 P HA 0.198 nan 4.420 nan 0.000 0.287 33 P C -0.705 176.608 177.300 0.021 0.000 1.281 33 P CA -0.300 62.804 63.100 0.007 0.000 0.781 33 P CB 0.769 32.480 31.700 0.018 0.000 0.903 34 L N 3.570 124.823 121.223 0.050 0.000 2.379 34 L HA 0.314 4.654 4.340 0.000 0.000 0.269 34 L C 1.856 178.835 176.870 0.181 0.000 1.084 34 L CA -0.593 54.319 54.840 0.119 0.000 0.802 34 L CB 0.814 42.956 42.059 0.138 0.000 1.175 34 L HN 0.319 nan 8.230 nan 0.000 0.448 35 K N 0.301 120.842 120.400 0.235 0.000 2.155 35 K HA 0.025 4.345 4.320 0.000 0.000 0.203 35 K C 0.406 177.073 176.600 0.112 0.000 1.052 35 K CA 0.683 57.058 56.287 0.147 0.000 0.948 35 K CB 0.163 32.733 32.500 0.117 0.000 0.728 35 K HN 0.564 nan 8.250 nan 0.000 0.448 36 S N 0.367 116.155 115.700 0.147 0.000 2.766 36 S HA 0.218 4.688 4.470 0.000 0.000 0.307 36 S C -0.534 174.123 174.600 0.095 0.000 1.121 36 S CA -1.001 57.185 58.200 -0.023 0.000 0.980 36 S CB 1.235 64.207 63.200 -0.379 0.000 1.159 36 S HN 0.040 nan 8.310 nan 0.000 0.546 37 D N 0.849 121.247 120.400 -0.003 0.000 2.383 37 D HA 0.320 4.960 4.640 0.000 0.000 0.248 37 D C -0.348 175.998 176.300 0.077 0.000 1.170 37 D CA -0.178 53.844 54.000 0.037 0.000 0.977 37 D CB 0.439 41.227 40.800 -0.019 0.000 1.120 37 D HN 0.248 nan 8.370 nan 0.000 0.481 38 L N 0.978 122.247 121.223 0.077 0.000 2.276 38 L HA 0.221 4.561 4.340 0.000 0.000 0.286 38 L C 0.240 177.064 176.870 -0.077 0.000 1.061 38 L CA -0.417 54.443 54.840 0.034 0.000 0.807 38 L CB 0.565 42.634 42.059 0.016 0.000 1.177 38 L HN 0.150 nan 8.230 nan 0.000 0.429 39 E N 3.060 123.162 120.200 -0.164 0.000 2.046 39 E HA 0.220 4.570 4.350 0.000 0.000 0.279 39 E C -1.314 175.121 176.600 -0.276 0.000 0.989 39 E CA -0.316 55.987 56.400 -0.162 0.000 0.798 39 E CB 0.671 30.293 29.700 -0.131 0.000 1.086 39 E HN 0.299 nan 8.360 nan 0.000 0.399 40 W N 2.624 123.793 121.300 -0.219 0.000 2.436 40 W HA 0.480 5.140 4.660 0.000 0.000 0.347 40 W C 0.181 176.611 176.519 -0.148 0.000 1.136 40 W CA -0.554 56.655 57.345 -0.227 0.000 1.286 40 W CB 1.186 30.411 29.460 -0.392 0.000 1.253 40 W HN 0.259 nan 8.180 nan 0.000 0.617 41 K N 1.696 122.298 120.400 0.337 0.000 2.569 41 K HA 0.553 4.873 4.320 0.000 0.000 0.259 41 K C -2.423 174.374 176.600 0.330 0.000 0.932 41 K CA -0.807 55.671 56.287 0.319 0.000 0.833 41 K CB 1.611 34.173 32.500 0.103 0.000 1.340 41 K HN 0.469 nan 8.250 nan 0.000 0.429 42 L N 2.140 123.492 121.223 0.215 0.000 2.365 42 L HA 0.625 4.965 4.340 0.000 0.000 0.273 42 L C -1.366 175.471 176.870 -0.054 0.000 1.000 42 L CA 0.108 54.918 54.840 -0.050 0.000 0.819 42 L CB 2.436 44.268 42.059 -0.378 0.000 1.284 42 L HN 0.720 nan 8.230 nan 0.000 0.418 43 T N 3.724 118.237 114.554 -0.068 0.000 2.881 43 T HA 0.290 4.640 4.350 0.000 0.000 0.291 43 T C -1.458 173.245 174.700 0.005 0.000 0.990 43 T CA -0.190 61.904 62.100 -0.010 0.000 0.976 43 T CB 0.578 69.443 68.868 -0.005 0.000 0.970 43 T HN 0.374 nan 8.240 nan 0.000 0.438 44 Y N 3.675 123.938 120.300 -0.062 0.000 2.316 44 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 44 Y C -0.498 175.420 175.900 0.030 0.000 1.083 44 Y CA -0.605 57.482 58.100 -0.022 0.000 1.206 44 Y CB 0.765 39.235 38.460 0.017 0.000 1.195 44 Y HN 0.363 nan 8.280 nan 0.000 0.497 45 V N 7.939 127.554 119.914 -0.499 0.000 2.294 45 V HA 0.228 4.348 4.120 0.000 0.000 0.272 45 V C 0.881 176.748 176.094 -0.378 0.000 1.027 45 V CA 0.440 62.575 62.300 -0.276 0.000 0.823 45 V CB 0.674 32.390 31.823 -0.178 0.000 1.030 45 V HN 1.134 nan 8.190 nan 0.000 0.457 46 G N 3.426 112.201 108.800 -0.042 0.000 2.408 46 G HA2 -0.048 3.912 3.960 0.000 0.000 0.215 46 G HA3 -0.048 3.912 3.960 0.000 0.000 0.215 46 G C 0.741 175.657 174.900 0.026 0.000 1.156 46 G CA 0.849 46.038 45.100 0.148 0.000 0.793 46 G HN 0.667 nan 8.290 nan 0.000 0.535 47 S N -0.878 114.845 115.700 0.039 0.000 2.561 47 S HA 0.607 5.078 4.470 0.000 0.000 0.303 47 S C 1.114 175.726 174.600 0.019 0.000 1.110 47 S CA 0.308 58.495 58.200 -0.020 0.000 1.034 47 S CB 1.694 64.859 63.200 -0.059 0.000 1.010 47 S HN 0.484 nan 8.310 nan 0.000 0.482 48 A N 3.759 126.580 122.820 0.001 0.000 1.940 48 A HA -0.067 4.253 4.320 0.000 0.000 0.219 48 A C 2.204 179.806 177.584 0.030 0.000 1.176 48 A CA 2.555 54.601 52.037 0.015 0.000 0.631 48 A CB -1.555 17.459 19.000 0.023 0.000 0.814 48 A HN 1.128 nan 8.150 nan 0.000 0.446 49 T N -3.701 110.875 114.554 0.037 0.000 2.814 49 T HA 0.095 4.445 4.350 0.000 0.000 0.254 49 T C 1.128 175.870 174.700 0.071 0.000 1.037 49 T CA 1.077 63.206 62.100 0.047 0.000 1.143 49 T CB -0.426 68.468 68.868 0.042 0.000 0.866 49 T HN 0.269 nan 8.240 nan 0.000 0.431 50 S N 0.993 116.765 115.700 0.120 0.000 2.429 50 S HA 0.299 4.769 4.470 0.000 0.000 0.302 50 S C 0.776 175.473 174.600 0.162 0.000 1.115 50 S CA -0.705 57.593 58.200 0.163 0.000 1.095 50 S CB 1.344 64.717 63.200 0.288 0.000 0.987 50 S HN 0.506 nan 8.310 nan 0.000 0.474 51 Q N 2.996 122.846 119.800 0.082 0.000 2.364 51 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 51 Q C 1.613 177.634 176.000 0.035 0.000 0.970 51 Q CA 1.526 57.361 55.803 0.053 0.000 0.888 51 Q CB -0.050 28.699 28.738 0.018 0.000 0.951 51 Q HN 0.893 nan 8.270 nan 0.000 0.469 52 S N -1.184 114.510 115.700 -0.011 0.000 2.522 52 S HA -0.082 4.388 4.470 0.000 0.000 0.227 52 S C 1.036 175.514 174.600 -0.204 0.000 0.986 52 S CA 0.307 58.428 58.200 -0.133 0.000 0.929 52 S CB -0.249 62.823 63.200 -0.213 0.000 0.769 52 S HN 0.452 nan 8.310 nan 0.000 0.529 53 Y N 1.763 122.087 120.300 0.040 0.000 2.490 53 Y HA 0.253 4.803 4.550 0.000 0.000 0.281 53 Y C 0.236 176.190 175.900 0.088 0.000 1.174 53 Y CA -0.774 57.366 58.100 0.067 0.000 1.295 53 Y CB -0.365 38.139 38.460 0.073 0.000 1.062 53 Y HN 0.142 nan 8.280 nan 0.000 0.522 54 D N 1.929 122.432 120.400 0.172 0.000 2.586 54 D HA -0.053 4.587 4.640 0.000 0.000 0.234 54 D C -0.284 176.097 176.300 0.133 0.000 1.132 54 D CA 0.798 54.873 54.000 0.125 0.000 0.860 54 D CB 0.365 41.201 40.800 0.060 0.000 1.159 54 D HN 0.348 nan 8.370 nan 0.000 0.490 55 Q N 2.022 121.930 119.800 0.180 0.000 2.368 55 Q HA 0.400 4.740 4.340 0.000 0.000 0.263 55 Q C -0.126 175.937 176.000 0.105 0.000 1.009 55 Q CA -0.542 55.350 55.803 0.147 0.000 0.818 55 Q CB 1.684 30.528 28.738 0.177 0.000 1.239 55 Q HN 0.425 nan 8.270 nan 0.000 0.464 56 I N 4.380 124.990 120.570 0.067 0.000 2.483 56 I HA -0.091 4.079 4.170 0.000 0.000 0.291 56 I C 1.077 177.227 176.117 0.055 0.000 1.112 56 I CA 0.201 61.532 61.300 0.052 0.000 1.350 56 I CB 0.434 38.458 38.000 0.041 0.000 1.419 56 I HN 0.651 nan 8.210 nan 0.000 0.523 57 L N 4.882 126.129 121.223 0.041 0.000 2.156 57 L HA 0.077 4.417 4.340 0.000 0.000 0.208 57 L C 0.601 177.504 176.870 0.055 0.000 1.095 57 L CA 1.104 55.964 54.840 0.034 0.000 0.770 57 L CB -0.234 41.816 42.059 -0.015 0.000 0.914 57 L HN 0.660 nan 8.230 nan 0.000 0.439 58 D N -1.818 118.636 120.400 0.089 0.000 2.807 58 D HA 0.233 4.873 4.640 0.000 0.000 0.279 58 D C -1.175 175.302 176.300 0.295 0.000 1.247 58 D CA 0.060 54.163 54.000 0.171 0.000 0.749 58 D CB 1.952 42.867 40.800 0.191 0.000 1.264 58 D HN -0.024 nan 8.370 nan 0.000 0.421 59 T N -1.508 113.214 114.554 0.281 0.000 2.865 59 T HA 0.803 5.153 4.350 0.000 0.000 0.294 59 T C -1.340 173.425 174.700 0.108 0.000 1.119 59 T CA -0.762 61.469 62.100 0.218 0.000 1.007 59 T CB 2.103 71.026 68.868 0.093 0.000 1.225 59 T HN 0.326 nan 8.240 nan 0.000 0.515 60 L N 0.619 121.788 121.223 -0.090 0.000 2.676 60 L HA 0.556 4.896 4.340 0.000 0.000 0.262 60 L C -1.915 174.868 176.870 -0.144 0.000 0.932 60 L CA -0.591 54.150 54.840 -0.166 0.000 0.932 60 L CB 1.600 43.408 42.059 -0.418 0.000 1.355 60 L HN 0.869 nan 8.230 nan 0.000 0.421 61 L N 5.257 126.423 121.223 -0.094 0.000 2.312 61 L HA 0.721 5.061 4.340 0.000 0.000 0.281 61 L C -0.688 176.112 176.870 -0.117 0.000 1.070 61 L CA -0.781 54.013 54.840 -0.076 0.000 0.805 61 L CB 1.670 43.697 42.059 -0.054 0.000 1.174 61 L HN 0.398 nan 8.230 nan 0.000 0.434 62 V N 2.313 122.158 119.914 -0.114 0.000 2.525 62 V HA 0.924 5.044 4.120 0.000 0.000 0.299 62 V C 0.152 176.216 176.094 -0.050 0.000 1.034 62 V CA -0.367 61.817 62.300 -0.193 0.000 0.863 62 V CB 1.520 33.030 31.823 -0.523 0.000 0.999 62 V HN 0.969 nan 8.190 nan 0.000 0.423 63 G N 4.954 113.748 108.800 -0.010 0.000 2.340 63 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 63 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 63 G C -3.299 171.625 174.900 0.040 0.000 1.498 63 G CA -0.627 44.498 45.100 0.043 0.000 0.847 63 G HN 0.596 nan 8.290 nan 0.000 0.594 64 P HA 0.574 nan 4.420 nan 0.000 0.276 64 P C -0.604 176.760 177.300 0.108 0.000 1.244 64 P CA -0.558 62.586 63.100 0.074 0.000 0.801 64 P CB 1.103 32.839 31.700 0.060 0.000 1.006 65 I N 3.518 124.168 120.570 0.133 0.000 2.291 65 I HA 0.229 4.399 4.170 0.000 0.000 0.290 65 I C -1.931 174.266 176.117 0.133 0.000 1.050 65 I CA -2.826 58.583 61.300 0.182 0.000 1.245 65 I CB 0.191 38.309 38.000 0.198 0.000 1.405 65 I HN 0.239 nan 8.210 nan 0.000 0.478 66 P HA 0.333 nan 4.420 nan 0.000 0.276 66 P C 0.075 177.413 177.300 0.063 0.000 1.252 66 P CA -0.580 62.561 63.100 0.069 0.000 0.802 66 P CB 1.050 32.780 31.700 0.049 0.000 1.035 67 I N 0.350 120.937 120.570 0.028 0.000 2.775 67 I HA 0.317 4.487 4.170 0.000 0.000 0.290 67 I C 1.450 177.566 176.117 -0.001 0.000 1.203 67 I CA 1.435 62.739 61.300 0.007 0.000 1.433 67 I CB -0.845 37.151 38.000 -0.007 0.000 1.354 67 I HN 0.747 nan 8.210 nan 0.000 0.579 68 G N 5.818 114.611 108.800 -0.012 0.000 2.396 68 G HA2 -0.093 3.867 3.960 0.000 0.000 0.254 68 G HA3 -0.093 3.867 3.960 0.000 0.000 0.254 68 G C -0.829 174.026 174.900 -0.075 0.000 1.248 68 G CA -0.980 44.099 45.100 -0.035 0.000 1.033 68 G HN 0.537 nan 8.290 nan 0.000 0.502 69 I N 2.161 122.671 120.570 -0.101 0.000 2.331 69 I HA 0.399 4.569 4.170 0.000 0.000 0.292 69 I C -0.064 175.906 176.117 -0.246 0.000 0.998 69 I CA -0.682 60.516 61.300 -0.169 0.000 1.267 69 I CB 1.295 39.235 38.000 -0.100 0.000 1.386 69 I HN 0.386 nan 8.210 nan 0.000 0.476 70 N N 6.349 124.749 118.700 -0.500 0.000 2.357 70 N HA 0.524 5.264 4.740 0.000 0.000 0.284 70 N C -1.361 173.865 175.510 -0.474 0.000 1.236 70 N CA -0.806 51.963 53.050 -0.468 0.000 0.774 70 N CB 3.229 41.420 38.487 -0.493 0.000 1.534 70 N HN 0.563 nan 8.380 nan 0.000 0.478 71 K N -0.452 119.868 120.400 -0.134 0.000 2.466 71 K HA 0.712 5.032 4.320 0.000 0.000 0.260 71 K C -1.441 175.297 176.600 0.229 0.000 1.011 71 K CA -0.651 55.641 56.287 0.008 0.000 0.871 71 K CB 2.230 34.695 32.500 -0.058 0.000 1.404 71 K HN 0.483 nan 8.250 nan 0.000 0.450 72 F N -2.318 117.655 119.950 0.038 0.000 2.713 72 F HA 0.568 5.095 4.527 0.000 0.000 0.311 72 F C -1.948 173.868 175.800 0.028 0.000 1.141 72 F CA -1.271 56.748 58.000 0.033 0.000 0.939 72 F CB 1.150 40.175 39.000 0.042 0.000 1.325 72 F HN 0.124 nan 8.300 nan 0.000 0.453 73 V N 2.765 122.760 119.914 0.134 0.000 2.398 73 V HA 0.354 4.474 4.120 0.000 0.000 0.286 73 V C -1.083 175.186 176.094 0.292 0.000 1.026 73 V CA -0.471 61.875 62.300 0.078 0.000 0.868 73 V CB 1.325 33.208 31.823 0.099 0.000 0.982 73 V HN 0.648 nan 8.190 nan 0.000 0.443 74 F N 5.117 125.095 119.950 0.045 0.000 2.334 74 F HA 0.462 4.989 4.527 0.000 0.000 0.367 74 F C 0.188 176.088 175.800 0.167 0.000 1.115 74 F CA -1.420 56.674 58.000 0.156 0.000 1.116 74 F CB 0.795 39.840 39.000 0.076 0.000 1.230 74 F HN 0.619 nan 8.300 nan 0.000 0.484 75 E N 4.782 125.205 120.200 0.373 0.000 2.109 75 E HA 0.630 4.980 4.350 0.000 0.000 0.278 75 E C -1.301 175.348 176.600 0.083 0.000 0.954 75 E CA -0.471 56.023 56.400 0.156 0.000 0.779 75 E CB 0.968 30.748 29.700 0.134 0.000 1.093 75 E HN 0.718 nan 8.360 nan 0.000 0.401 76 A N 4.485 127.270 122.820 -0.059 0.000 2.354 76 A HA 0.429 4.749 4.320 0.000 0.000 0.321 76 A C -0.620 177.011 177.584 0.078 0.000 1.125 76 A CA -0.882 51.112 52.037 -0.072 0.000 0.799 76 A CB 1.090 19.871 19.000 -0.366 0.000 1.293 76 A HN 0.670 nan 8.150 nan 0.000 0.452 77 D N 1.843 122.286 120.400 0.072 0.000 2.339 77 D HA 0.385 5.025 4.640 0.000 0.000 0.245 77 D C -2.086 174.277 176.300 0.104 0.000 1.115 77 D CA -0.722 53.314 54.000 0.060 0.000 0.917 77 D CB 0.690 41.514 40.800 0.040 0.000 1.192 77 D HN 0.314 nan 8.370 nan 0.000 0.428 78 P HA 0.228 nan 4.420 nan 0.000 0.274 78 P C -2.659 174.598 177.300 -0.072 0.000 1.256 78 P CA -1.169 61.874 63.100 -0.095 0.000 0.795 78 P CB -0.429 31.119 31.700 -0.254 0.000 1.038 79 P HA 0.123 nan 4.420 nan 0.000 0.272 79 P C -0.113 177.164 177.300 -0.037 0.000 1.223 79 P CA 0.023 62.971 63.100 -0.253 0.000 0.784 79 P CB 0.118 31.351 31.700 -0.778 0.000 0.923 80 N N 2.711 121.412 118.700 0.001 0.000 2.420 80 N HA 0.074 4.814 4.740 0.000 0.000 0.249 80 N C 1.038 176.589 175.510 0.069 0.000 1.033 80 N CA -0.128 52.950 53.050 0.048 0.000 0.944 80 N CB -0.002 38.511 38.487 0.043 0.000 1.113 80 N HN 0.195 nan 8.380 nan 0.000 0.502 81 I N 2.332 122.944 120.570 0.071 0.000 2.264 81 I HA -0.211 3.959 4.170 0.000 0.000 0.248 81 I C 0.963 177.099 176.117 0.032 0.000 1.111 81 I CA 1.175 62.491 61.300 0.027 0.000 1.382 81 I CB -0.380 37.595 38.000 -0.040 0.000 1.060 81 I HN 0.548 nan 8.210 nan 0.000 0.418 82 D N 0.130 120.553 120.400 0.039 0.000 2.348 82 D HA -0.048 4.592 4.640 0.000 0.000 0.216 82 D C 2.004 178.350 176.300 0.076 0.000 0.970 82 D CA 0.608 54.635 54.000 0.045 0.000 0.889 82 D CB 0.181 41.002 40.800 0.034 0.000 0.912 82 D HN 0.354 nan 8.370 nan 0.000 0.524 83 L N 0.086 121.370 121.223 0.102 0.000 2.607 83 L HA 0.184 4.524 4.340 0.000 0.000 0.228 83 L C 0.596 177.613 176.870 0.245 0.000 1.123 83 L CA -0.109 54.824 54.840 0.155 0.000 0.890 83 L CB 0.206 42.349 42.059 0.140 0.000 1.103 83 L HN -0.155 nan 8.230 nan 0.000 0.468 84 L N 0.645 121.976 121.223 0.181 0.000 2.395 84 L HA 0.157 4.497 4.340 0.000 0.000 0.269 84 L C -0.949 175.960 176.870 0.066 0.000 1.133 84 L CA -1.397 53.532 54.840 0.149 0.000 0.812 84 L CB 0.372 42.493 42.059 0.104 0.000 1.125 84 L HN -0.165 nan 8.230 nan 0.000 0.452 85 P HA -0.126 nan 4.420 nan 0.000 0.214 85 P C -0.497 176.761 177.300 -0.069 0.000 1.163 85 P CA 1.291 64.258 63.100 -0.222 0.000 0.883 85 P CB 0.255 31.579 31.700 -0.626 0.000 0.788 86 Q N -2.141 117.612 119.800 -0.079 0.000 2.372 86 Q HA 0.308 4.648 4.340 0.000 0.000 0.273 86 Q C 0.373 176.356 176.000 -0.029 0.000 1.078 86 Q CA -0.765 55.015 55.803 -0.038 0.000 0.806 86 Q CB 1.925 30.640 28.738 -0.039 0.000 1.332 86 Q HN -0.203 nan 8.270 nan 0.000 0.435 87 L N 1.802 123.007 121.223 -0.030 0.000 2.043 87 L HA -0.209 4.131 4.340 0.000 0.000 0.212 87 L C 1.871 178.707 176.870 -0.058 0.000 1.075 87 L CA 2.690 57.498 54.840 -0.053 0.000 0.752 87 L CB -0.485 41.539 42.059 -0.057 0.000 0.891 87 L HN 0.850 nan 8.230 nan 0.000 0.432 88 S N -2.211 113.468 115.700 -0.036 0.000 2.603 88 S HA -0.078 4.392 4.470 0.000 0.000 0.229 88 S C 1.429 176.028 174.600 -0.001 0.000 0.972 88 S CA 0.600 58.786 58.200 -0.023 0.000 0.935 88 S CB -0.680 62.511 63.200 -0.016 0.000 0.769 88 S HN 0.490 nan 8.310 nan 0.000 0.536 89 D N 1.892 122.297 120.400 0.007 0.000 2.234 89 D HA -0.037 4.603 4.640 0.000 0.000 0.205 89 D C 2.247 178.610 176.300 0.105 0.000 0.962 89 D CA 1.239 55.263 54.000 0.039 0.000 0.855 89 D CB -0.217 40.598 40.800 0.025 0.000 0.951 89 D HN 0.510 nan 8.370 nan 0.000 0.500 90 V N -0.695 119.284 119.914 0.109 0.000 2.568 90 V HA -0.136 3.984 4.120 0.000 0.000 0.253 90 V C 1.224 177.434 176.094 0.194 0.000 1.072 90 V CA 0.782 63.210 62.300 0.213 0.000 1.084 90 V CB -0.933 30.875 31.823 -0.025 0.000 0.676 90 V HN -0.003 nan 8.190 nan 0.000 0.469 91 L N 1.064 122.348 121.223 0.102 0.000 2.466 91 L HA 0.652 4.992 4.340 0.000 0.000 0.257 91 L C 1.300 178.230 176.870 0.101 0.000 1.189 91 L CA 0.690 55.587 54.840 0.096 0.000 0.813 91 L CB -0.135 41.956 42.059 0.054 0.000 1.118 91 L HN 0.569 nan 8.230 nan 0.000 0.471 92 G N 0.827 109.684 108.800 0.096 0.000 2.562 92 G HA2 -0.223 3.737 3.960 0.000 0.000 0.250 92 G HA3 -0.223 3.737 3.960 0.000 0.000 0.250 92 G C -0.538 174.428 174.900 0.109 0.000 1.269 92 G CA -0.507 44.643 45.100 0.083 0.000 0.919 92 G HN 0.499 nan 8.290 nan 0.000 0.574 93 V N 2.072 122.042 119.914 0.093 0.000 2.488 93 V HA 0.607 4.727 4.120 0.000 0.000 0.277 93 V C 1.155 177.335 176.094 0.144 0.000 1.046 93 V CA 0.891 63.266 62.300 0.125 0.000 0.986 93 V CB 0.437 32.313 31.823 0.088 0.000 0.989 93 V HN 1.517 nan 8.190 nan 0.000 0.475 94 T N 2.178 116.831 114.554 0.165 0.000 2.693 94 T HA 0.824 5.174 4.350 0.000 0.000 0.278 94 T C -0.800 173.949 174.700 0.082 0.000 0.994 94 T CA -0.773 61.377 62.100 0.083 0.000 1.033 94 T CB 1.922 70.805 68.868 0.025 0.000 1.342 94 T HN 0.294 nan 8.240 nan 0.000 0.538 95 V N 1.159 121.028 119.914 -0.075 0.000 2.876 95 V HA 0.668 4.788 4.120 0.000 0.000 0.312 95 V C -0.559 175.464 176.094 -0.119 0.000 1.085 95 V CA -1.068 61.176 62.300 -0.093 0.000 0.945 95 V CB 1.699 33.428 31.823 -0.156 0.000 1.017 95 V HN 1.017 nan 8.190 nan 0.000 0.428 96 I N 1.756 122.313 120.570 -0.022 0.000 2.569 96 I HA 0.706 4.876 4.170 0.000 0.000 0.296 96 I C -1.181 174.934 176.117 -0.004 0.000 1.028 96 I CA -0.904 60.378 61.300 -0.030 0.000 1.082 96 I CB 2.016 39.993 38.000 -0.038 0.000 1.264 96 I HN 0.362 nan 8.210 nan 0.000 0.429 97 L N 5.762 126.960 121.223 -0.040 0.000 2.298 97 L HA 0.507 4.847 4.340 0.000 0.000 0.284 97 L C -0.612 176.247 176.870 -0.019 0.000 1.013 97 L CA -0.684 54.139 54.840 -0.029 0.000 0.824 97 L CB 1.573 43.607 42.059 -0.042 0.000 1.221 97 L HN 0.519 nan 8.230 nan 0.000 0.418 98 L N 4.172 125.408 121.223 0.022 0.000 2.289 98 L HA 0.738 5.078 4.340 0.000 0.000 0.285 98 L C 0.044 176.974 176.870 0.100 0.000 1.049 98 L CA 0.474 55.344 54.840 0.051 0.000 0.804 98 L CB 1.420 43.512 42.059 0.054 0.000 1.195 98 L HN 0.763 nan 8.230 nan 0.000 0.428 99 S N 3.879 119.651 115.700 0.120 0.000 2.596 99 S HA 0.717 5.187 4.470 0.000 0.000 0.270 99 S C -1.138 173.297 174.600 -0.274 0.000 1.155 99 S CA -0.856 57.304 58.200 -0.068 0.000 0.827 99 S CB 1.214 64.352 63.200 -0.104 0.000 1.130 99 S HN 0.891 nan 8.310 nan 0.000 0.467 100 C N 1.262 120.147 119.300 -0.693 0.000 2.698 100 C HA 0.940 5.400 4.460 0.000 0.000 0.309 100 C C -0.181 174.289 174.990 -0.866 0.000 1.186 100 C CA 0.353 58.700 59.018 -1.117 0.000 1.474 100 C CB 0.562 27.089 27.740 -2.021 0.000 2.020 100 C HN 1.382 nan 8.230 nan 0.000 0.474 101 A N 3.543 126.093 122.820 -0.451 0.000 2.401 101 A HA 0.770 5.090 4.320 0.000 0.000 0.310 101 A C -1.911 175.723 177.584 0.083 0.000 1.075 101 A CA -0.355 51.599 52.037 -0.138 0.000 0.746 101 A CB 1.103 19.996 19.000 -0.178 0.000 1.277 101 A HN 0.992 nan 8.150 nan 0.000 0.425 102 Y N 1.223 121.474 120.300 -0.082 0.000 2.328 102 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 102 Y C 0.333 176.112 175.900 -0.202 0.000 0.958 102 Y CA -0.245 57.741 58.100 -0.189 0.000 1.167 102 Y CB 0.790 38.962 38.460 -0.479 0.000 1.151 102 Y HN 0.955 nan 8.280 nan 0.000 0.470 103 E N 4.715 124.615 120.200 -0.500 0.000 2.252 103 E HA -0.372 3.978 4.350 0.000 0.000 0.218 103 E C -0.262 176.200 176.600 -0.229 0.000 1.253 103 E CA 1.006 57.176 56.400 -0.385 0.000 0.705 103 E CB -0.760 28.685 29.700 -0.426 0.000 1.172 103 E HN 0.878 nan 8.360 nan 0.000 0.369 104 D N -0.491 119.797 120.400 -0.187 0.000 2.981 104 D HA -0.174 4.466 4.640 0.000 0.000 0.223 104 D C -0.917 175.292 176.300 -0.152 0.000 1.151 104 D CA 1.359 55.269 54.000 -0.150 0.000 0.827 104 D CB -1.254 39.469 40.800 -0.129 0.000 1.101 104 D HN 0.597 nan 8.370 nan 0.000 0.426 105 N N 0.917 119.523 118.700 -0.158 0.000 2.461 105 N HA 0.189 4.929 4.740 0.000 0.000 0.284 105 N C -0.839 174.581 175.510 -0.149 0.000 1.049 105 N CA -0.576 52.374 53.050 -0.167 0.000 0.889 105 N CB 1.731 40.115 38.487 -0.171 0.000 1.365 105 N HN 0.093 nan 8.380 nan 0.000 0.499 106 E N 2.436 122.504 120.200 -0.220 0.000 2.351 106 E HA 0.002 4.352 4.350 0.000 0.000 0.266 106 E C -0.207 176.333 176.600 -0.100 0.000 1.031 106 E CA 0.027 56.270 56.400 -0.261 0.000 0.911 106 E CB 0.351 29.805 29.700 -0.410 0.000 0.986 106 E HN 0.635 nan 8.360 nan 0.000 0.446 107 F N 3.518 123.426 119.950 -0.069 0.000 2.727 107 F HA 0.378 4.905 4.527 0.000 0.000 0.302 107 F C -0.239 175.689 175.800 0.213 0.000 1.107 107 F CA -0.500 57.555 58.000 0.091 0.000 1.277 107 F CB 0.610 39.604 39.000 -0.010 0.000 1.079 107 F HN 0.214 nan 8.300 nan 0.000 0.594 108 V N 1.281 120.955 119.914 -0.399 0.000 3.120 108 V HA 0.625 4.745 4.120 0.000 0.000 0.303 108 V C -1.610 174.399 176.094 -0.142 0.000 1.238 108 V CA -0.857 61.336 62.300 -0.179 0.000 1.008 108 V CB 2.377 34.078 31.823 -0.204 0.000 1.064 108 V HN 0.397 nan 8.190 nan 0.000 0.434 109 R N 4.133 124.621 120.500 -0.019 0.000 2.518 109 R HA 0.672 5.012 4.340 0.000 0.000 0.287 109 R C -2.474 173.801 176.300 -0.043 0.000 1.135 109 R CA -0.408 55.689 56.100 -0.005 0.000 0.967 109 R CB 2.056 32.414 30.300 0.095 0.000 1.212 109 R HN 0.581 nan 8.270 nan 0.000 0.422 110 V N 3.541 123.425 119.914 -0.049 0.000 2.347 110 V HA 0.568 4.688 4.120 0.000 0.000 0.280 110 V C 0.635 176.569 176.094 -0.267 0.000 1.021 110 V CA -0.518 61.686 62.300 -0.160 0.000 0.847 110 V CB 1.433 33.202 31.823 -0.090 0.000 0.990 110 V HN 0.855 nan 8.190 nan 0.000 0.444 111 G N 3.508 112.088 108.800 -0.367 0.000 2.371 111 G HA2 0.626 4.586 3.960 0.000 0.000 0.326 111 G HA3 0.626 4.586 3.960 0.000 0.000 0.326 111 G C -1.575 173.004 174.900 -0.536 0.000 1.127 111 G CA -0.289 44.609 45.100 -0.337 0.000 0.885 111 G HN 0.494 nan 8.290 nan 0.000 0.477 112 Y N 0.089 120.306 120.300 -0.139 0.000 2.425 112 Y HA 0.382 4.932 4.550 0.000 0.000 0.344 112 Y C -0.355 175.458 175.900 -0.144 0.000 0.969 112 Y CA -0.742 57.311 58.100 -0.077 0.000 1.052 112 Y CB 1.899 40.394 38.460 0.058 0.000 1.215 112 Y HN 0.546 nan 8.280 nan 0.000 0.451 113 Y N 1.719 122.140 120.300 0.202 0.000 2.346 113 Y HA 0.483 5.033 4.550 0.000 0.000 0.330 113 Y C -0.097 175.898 175.900 0.159 0.000 1.178 113 Y CA -0.317 57.865 58.100 0.137 0.000 1.331 113 Y CB 0.842 39.359 38.460 0.094 0.000 1.253 113 Y HN 0.210 nan 8.280 nan 0.000 0.529 114 V N 3.545 123.641 119.914 0.304 0.000 2.638 114 V HA 0.269 4.389 4.120 0.000 0.000 0.306 114 V C -0.639 175.580 176.094 0.208 0.000 1.052 114 V CA -1.253 61.187 62.300 0.233 0.000 0.885 114 V CB 1.813 33.773 31.823 0.227 0.000 0.999 114 V HN 0.704 nan 8.190 nan 0.000 0.424 115 N N 3.757 122.561 118.700 0.174 0.000 2.421 115 N HA 0.434 5.174 4.740 0.000 0.000 0.285 115 N C -1.193 174.413 175.510 0.161 0.000 1.027 115 N CA -0.290 52.848 53.050 0.146 0.000 0.918 115 N CB 1.507 40.060 38.487 0.110 0.000 1.152 115 N HN 0.748 nan 8.380 nan 0.000 0.485 116 N N 2.109 120.908 118.700 0.164 0.000 2.296 116 N HA 0.315 5.055 4.740 0.000 0.000 0.294 116 N C -1.022 174.578 175.510 0.150 0.000 1.033 116 N CA -0.435 52.730 53.050 0.192 0.000 0.839 116 N CB 2.224 40.858 38.487 0.246 0.000 1.395 116 N HN 0.493 nan 8.380 nan 0.000 0.479 117 E N 1.220 121.516 120.200 0.160 0.000 2.392 117 E HA 0.440 4.790 4.350 0.000 0.000 0.269 117 E C -0.825 175.855 176.600 0.134 0.000 0.924 117 E CA -0.646 55.824 56.400 0.117 0.000 0.784 117 E CB 3.046 32.797 29.700 0.085 0.000 1.292 117 E HN 0.435 nan 8.360 nan 0.000 0.447 118 M N 1.073 120.728 119.600 0.091 0.000 2.395 118 M HA 0.230 4.710 4.480 0.000 0.000 0.307 118 M C -0.554 175.784 176.300 0.063 0.000 1.091 118 M CA -0.642 54.713 55.300 0.091 0.000 0.919 118 M CB 2.114 34.746 32.600 0.054 0.000 1.662 118 M HN 0.466 nan 8.290 nan 0.000 0.440 119 E N 2.565 122.809 120.200 0.073 0.000 2.652 119 E HA 0.091 4.441 4.350 0.000 0.000 0.255 119 E C 0.876 177.486 176.600 0.018 0.000 0.952 119 E CA 1.743 58.163 56.400 0.034 0.000 0.947 119 E CB 0.126 29.854 29.700 0.047 0.000 0.912 119 E HN 0.926 nan 8.360 nan 0.000 0.489 120 G N 3.458 112.259 108.800 0.002 0.000 2.168 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 120 G C -0.200 174.702 174.900 0.003 0.000 0.977 120 G CA 0.376 45.476 45.100 -0.001 0.000 0.659 120 G HN 0.526 nan 8.290 nan 0.000 0.533 121 L N 0.823 122.051 121.223 0.007 0.000 2.298 121 L HA 0.678 5.018 4.340 0.000 0.000 0.284 121 L C -0.194 176.681 176.870 0.008 0.000 1.013 121 L CA -1.358 53.488 54.840 0.009 0.000 0.824 121 L CB 1.404 43.472 42.059 0.015 0.000 1.221 121 L HN 0.081 nan 8.230 nan 0.000 0.418 122 N N 4.526 123.228 118.700 0.004 0.000 2.555 122 N HA 0.023 4.763 4.740 0.000 0.000 0.244 122 N C 0.716 176.230 175.510 0.006 0.000 1.114 122 N CA -0.002 53.050 53.050 0.004 0.000 0.963 122 N CB 0.610 39.097 38.487 -0.000 0.000 1.276 122 N HN 0.820 nan 8.380 nan 0.000 0.510 123 L N 3.657 124.886 121.223 0.011 0.000 2.217 123 L HA -0.027 4.313 4.340 0.000 0.000 0.211 123 L C 1.735 178.611 176.870 0.010 0.000 1.107 123 L CA 1.539 56.387 54.840 0.014 0.000 0.783 123 L CB 0.006 42.079 42.059 0.023 0.000 0.919 123 L HN 0.466 nan 8.230 nan 0.000 0.442 124 Q N -0.370 119.435 119.800 0.007 0.000 2.167 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 124 Q C 2.064 178.065 176.000 0.002 0.000 0.970 124 Q CA 1.523 57.328 55.803 0.004 0.000 0.855 124 Q CB -0.099 28.640 28.738 0.002 0.000 0.911 124 Q HN 0.562 nan 8.270 nan 0.000 0.438 125 E N -0.190 120.012 120.200 0.002 0.000 2.072 125 E HA -0.053 4.297 4.350 0.000 0.000 0.190 125 E C 0.106 176.706 176.600 0.001 0.000 0.982 125 E CA 0.301 56.701 56.400 0.001 0.000 0.803 125 E CB -0.025 29.675 29.700 0.000 0.000 0.755 125 E HN 0.368 nan 8.360 nan 0.000 0.453 126 M N 2.812 122.413 119.600 0.003 0.000 2.251 126 M HA -0.021 4.459 4.480 0.000 0.000 0.343 126 M C 0.144 176.446 176.300 0.003 0.000 1.245 126 M CA 0.149 55.450 55.300 0.003 0.000 1.061 126 M CB 0.118 32.721 32.600 0.005 0.000 1.723 126 M HN 0.023 nan 8.290 nan 0.000 0.449 127 D N 1.903 122.304 120.400 0.002 0.000 2.332 127 D HA 0.147 4.787 4.640 0.000 0.000 0.252 127 D C -0.042 176.259 176.300 0.002 0.000 1.050 127 D CA -0.561 53.440 54.000 0.002 0.000 0.970 127 D CB 0.862 41.663 40.800 0.001 0.000 1.141 127 D HN 0.492 nan 8.370 nan 0.000 0.485 128 D N 0.499 120.900 120.400 0.002 0.000 2.228 128 D HA -0.159 4.481 4.640 0.000 0.000 0.203 128 D C 1.736 178.036 176.300 0.001 0.000 0.988 128 D CA 1.511 55.513 54.000 0.003 0.000 0.864 128 D CB -0.012 40.790 40.800 0.002 0.000 0.928 128 D HN 0.593 nan 8.370 nan 0.000 0.469 129 A N 0.942 123.762 122.820 0.001 0.000 1.872 129 A HA -0.165 4.155 4.320 0.000 0.000 0.214 129 A C 2.115 179.699 177.584 0.000 0.000 1.187 129 A CA 1.198 53.235 52.037 0.000 0.000 0.614 129 A CB -0.439 18.561 19.000 0.001 0.000 0.826 129 A HN 0.146 nan 8.150 nan 0.000 0.442 130 E N -0.465 119.735 120.200 0.001 0.000 2.268 130 E HA -0.091 4.259 4.350 0.000 0.000 0.195 130 E C 1.741 178.341 176.600 0.001 0.000 0.995 130 E CA 0.576 56.977 56.400 0.001 0.000 0.836 130 E CB -0.159 29.541 29.700 0.001 0.000 0.763 130 E HN 0.684 nan 8.360 nan 0.000 0.491 131 I N 0.956 121.527 120.570 0.002 0.000 2.252 131 I HA -0.279 3.891 4.170 0.000 0.000 0.245 131 I C 2.266 178.383 176.117 -0.000 0.000 1.102 131 I CA 1.030 62.332 61.300 0.003 0.000 1.385 131 I CB -0.081 37.923 38.000 0.006 0.000 1.064 131 I HN 0.027 nan 8.210 nan 0.000 0.414 132 K N 0.799 121.198 120.400 -0.002 0.000 2.097 132 K HA -0.145 4.175 4.320 0.000 0.000 0.205 132 K C 1.974 178.570 176.600 -0.006 0.000 1.050 132 K CA 0.970 57.254 56.287 -0.005 0.000 0.938 132 K CB -0.260 32.237 32.500 -0.006 0.000 0.718 132 K HN 0.328 nan 8.250 nan 0.000 0.442 133 K N 1.222 121.620 120.400 -0.004 0.000 2.211 133 K HA -0.058 4.262 4.320 0.000 0.000 0.204 133 K C 0.701 177.298 176.600 -0.005 0.000 1.047 133 K CA 0.471 56.755 56.287 -0.004 0.000 0.935 133 K CB -0.243 32.256 32.500 -0.002 0.000 0.728 133 K HN -0.050 nan 8.250 nan 0.000 0.452 134 V N 2.791 122.703 119.914 -0.005 0.000 2.617 134 V HA -0.081 4.039 4.120 0.000 0.000 0.304 134 V C 0.683 176.771 176.094 -0.010 0.000 1.040 134 V CA 0.332 62.629 62.300 -0.005 0.000 1.149 134 V CB 0.525 32.345 31.823 -0.004 0.000 0.914 134 V HN 0.154 nan 8.190 nan 0.000 0.487 135 K N 4.968 125.362 120.400 -0.010 0.000 2.183 135 K HA 0.260 4.580 4.320 0.000 0.000 0.272 135 K C -0.658 175.930 176.600 -0.020 0.000 1.113 135 K CA -0.420 55.858 56.287 -0.014 0.000 0.949 135 K CB 0.504 32.997 32.500 -0.011 0.000 1.365 135 K HN 0.556 nan 8.250 nan 0.000 0.420 136 V N 4.272 124.168 119.914 -0.030 0.000 2.450 136 V HA -0.059 4.061 4.120 0.000 0.000 0.281 136 V C 0.312 176.375 176.094 -0.052 0.000 1.019 136 V CA 0.022 62.295 62.300 -0.045 0.000 1.062 136 V CB 0.662 32.444 31.823 -0.069 0.000 0.979 136 V HN 0.669 nan 8.190 nan 0.000 0.477 137 D N 5.164 125.540 120.400 -0.040 0.000 2.428 137 D HA 0.167 4.807 4.640 0.000 0.000 0.221 137 D C 0.907 177.172 176.300 -0.059 0.000 1.123 137 D CA -0.407 53.569 54.000 -0.039 0.000 0.869 137 D CB 1.016 41.808 40.800 -0.013 0.000 1.032 137 D HN 0.322 nan 8.370 nan 0.000 0.506 138 I N 2.834 123.342 120.570 -0.103 0.000 2.567 138 I HA -0.219 3.951 4.170 0.000 0.000 0.257 138 I C 1.945 178.006 176.117 -0.093 0.000 1.184 138 I CA 0.903 62.103 61.300 -0.167 0.000 1.451 138 I CB -0.487 37.367 38.000 -0.244 0.000 1.089 138 I HN 0.390 nan 8.210 nan 0.000 0.441 139 S N 0.060 115.731 115.700 -0.047 0.000 2.481 139 S HA -0.058 4.412 4.470 0.000 0.000 0.231 139 S C 1.480 176.091 174.600 0.018 0.000 0.996 139 S CA 0.528 58.714 58.200 -0.023 0.000 0.942 139 S CB -0.051 63.142 63.200 -0.011 0.000 0.768 139 S HN 0.247 nan 8.310 nan 0.000 0.520 140 K N 1.382 121.811 120.400 0.048 0.000 2.399 140 K HA 0.396 4.716 4.320 0.000 0.000 0.204 140 K C -0.513 176.207 176.600 0.199 0.000 1.023 140 K CA -0.062 56.308 56.287 0.139 0.000 1.127 140 K CB 0.742 33.299 32.500 0.096 0.000 0.856 140 K HN 0.289 nan 8.250 nan 0.000 0.514 141 V N 1.636 121.624 119.914 0.125 0.000 2.383 141 V HA 0.258 4.378 4.120 0.000 0.000 0.275 141 V C -0.584 175.640 176.094 0.218 0.000 1.036 141 V CA -0.806 61.595 62.300 0.169 0.000 0.889 141 V CB 0.639 32.492 31.823 0.049 0.000 0.985 141 V HN 0.132 nan 8.190 nan 0.000 0.459 142 W N 4.655 126.001 121.300 0.077 0.000 2.578 142 W HA 0.741 5.401 4.660 0.000 0.000 0.346 142 W C 0.379 176.947 176.519 0.082 0.000 1.075 142 W CA -0.804 56.579 57.345 0.064 0.000 1.233 142 W CB 1.342 30.817 29.460 0.025 0.000 1.358 142 W HN 0.534 nan 8.180 nan 0.000 0.574 143 R N 0.635 121.282 120.500 0.246 0.000 2.787 143 R HA 0.847 5.187 4.340 0.000 0.000 0.271 143 R C -0.788 175.612 176.300 0.166 0.000 0.993 143 R CA -0.987 55.220 56.100 0.179 0.000 0.993 143 R CB 1.889 32.238 30.300 0.082 0.000 1.155 143 R HN 0.280 nan 8.270 nan 0.000 0.486 144 S N 2.470 118.251 115.700 0.136 0.000 2.756 144 S HA 0.393 4.863 4.470 0.000 0.000 0.303 144 S C -0.377 174.277 174.600 0.091 0.000 1.135 144 S CA -0.874 57.384 58.200 0.096 0.000 1.066 144 S CB 0.526 63.778 63.200 0.087 0.000 1.008 144 S HN 0.576 nan 8.310 nan 0.000 0.482 145 I N 4.932 125.531 120.570 0.049 0.000 2.471 145 I HA 0.187 4.357 4.170 0.000 0.000 0.286 145 I C 0.234 176.383 176.117 0.053 0.000 1.079 145 I CA -0.329 60.998 61.300 0.045 0.000 1.398 145 I CB 0.787 38.743 38.000 -0.073 0.000 1.403 145 I HN 0.517 nan 8.210 nan 0.000 0.530 146 L N 6.947 128.260 121.223 0.150 0.000 2.376 146 L HA 0.126 4.466 4.340 0.000 0.000 0.250 146 L C 1.539 178.564 176.870 0.258 0.000 1.335 146 L CA -0.105 54.847 54.840 0.187 0.000 1.214 146 L CB 0.228 42.433 42.059 0.243 0.000 1.395 146 L HN 0.810 nan 8.230 nan 0.000 0.424 147 A N 1.107 124.001 122.820 0.124 0.000 2.168 147 A HA -0.082 4.238 4.320 0.000 0.000 0.215 147 A C 1.820 179.562 177.584 0.263 0.000 1.152 147 A CA 0.773 52.891 52.037 0.135 0.000 0.716 147 A CB -0.045 18.919 19.000 -0.059 0.000 0.794 147 A HN 0.595 nan 8.150 nan 0.000 0.465 148 E N -0.323 119.989 120.200 0.185 0.000 2.478 148 E HA 0.090 4.440 4.350 0.000 0.000 0.194 148 E C 0.626 177.317 176.600 0.150 0.000 1.045 148 E CA 0.536 57.023 56.400 0.144 0.000 0.868 148 E CB 0.241 29.998 29.700 0.095 0.000 0.885 148 E HN 0.315 nan 8.360 nan 0.000 0.505 149 K N 1.412 121.927 120.400 0.192 0.000 3.237 149 K HA 0.190 4.510 4.320 0.000 0.000 0.197 149 K C -2.611 174.047 176.600 0.097 0.000 1.133 149 K CA -1.459 54.915 56.287 0.145 0.000 0.944 149 K CB 1.136 33.731 32.500 0.158 0.000 0.952 149 K HN 0.069 nan 8.250 nan 0.000 0.515 150 P HA 0.114 nan 4.420 nan 0.000 0.275 150 P C -0.699 176.482 177.300 -0.198 0.000 1.228 150 P CA -0.282 62.644 63.100 -0.289 0.000 0.786 150 P CB 0.732 32.279 31.700 -0.256 0.000 0.927 151 R N 2.069 122.409 120.500 -0.267 0.000 2.239 151 R HA 0.392 4.732 4.340 0.000 0.000 0.332 151 R C -0.434 175.767 176.300 -0.165 0.000 0.988 151 R CA -0.892 55.111 56.100 -0.161 0.000 0.859 151 R CB 0.293 30.505 30.300 -0.147 0.000 1.148 151 R HN 0.252 nan 8.270 nan 0.000 0.482 152 V N 2.708 122.554 119.914 -0.114 0.000 2.607 152 V HA 0.347 4.467 4.120 0.000 0.000 0.289 152 V C 0.591 176.617 176.094 -0.114 0.000 1.053 152 V CA -0.189 62.053 62.300 -0.097 0.000 0.996 152 V CB 1.644 33.438 31.823 -0.048 0.000 0.995 152 V HN 0.657 nan 8.190 nan 0.000 0.476 153 T N 5.063 119.533 114.554 -0.140 0.000 2.876 153 T HA 0.614 4.964 4.350 0.000 0.000 0.289 153 T C -0.400 174.085 174.700 -0.359 0.000 1.014 153 T CA -0.645 61.295 62.100 -0.267 0.000 0.986 153 T CB 1.580 70.279 68.868 -0.281 0.000 1.021 153 T HN 0.608 nan 8.240 nan 0.000 0.458 154 R N 1.158 121.370 120.500 -0.480 0.000 2.740 154 R HA 0.709 5.049 4.340 0.000 0.000 0.282 154 R C -1.491 174.474 176.300 -0.558 0.000 0.969 154 R CA -0.658 55.248 56.100 -0.323 0.000 0.918 154 R CB 1.466 31.713 30.300 -0.088 0.000 1.175 154 R HN 0.458 nan 8.270 nan 0.000 0.464 155 F N 0.438 120.432 119.950 0.073 0.000 2.540 155 F HA 0.350 4.877 4.527 0.000 0.000 0.317 155 F C 0.153 176.001 175.800 0.080 0.000 1.104 155 F CA -0.839 57.190 58.000 0.048 0.000 0.913 155 F CB 1.844 40.848 39.000 0.007 0.000 1.170 155 F HN 0.372 nan 8.300 nan 0.000 0.450 156 N N 3.671 122.501 118.700 0.217 0.000 2.431 156 N HA 0.466 5.206 4.740 0.000 0.000 0.265 156 N C -0.807 174.754 175.510 0.085 0.000 1.184 156 N CA -0.110 53.031 53.050 0.151 0.000 0.943 156 N CB 0.585 39.135 38.487 0.106 0.000 1.080 156 N HN 0.529 nan 8.380 nan 0.000 0.477 157 I N -0.870 119.700 120.570 -0.000 0.000 3.108 157 I HA 0.395 4.565 4.170 0.000 0.000 0.312 157 I C -0.593 175.402 176.117 -0.203 0.000 1.095 157 I CA -1.324 59.868 61.300 -0.179 0.000 1.000 157 I CB 1.867 39.625 38.000 -0.405 0.000 1.229 157 I HN 0.377 nan 8.210 nan 0.000 0.454 158 Q N 1.681 121.365 119.800 -0.193 0.000 2.303 158 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 158 Q C -1.333 174.594 176.000 -0.122 0.000 0.941 158 Q CA -0.628 55.133 55.803 -0.070 0.000 0.931 158 Q CB 1.220 29.946 28.738 -0.020 0.000 1.215 158 Q HN 0.777 nan 8.270 nan 0.000 0.437 159 W N 2.055 123.345 121.300 -0.017 0.000 1.979 159 W HA 0.167 4.827 4.660 0.000 0.000 0.635 159 W C 1.047 177.610 176.519 0.074 0.000 1.501 159 W CA 0.100 57.415 57.345 -0.050 0.000 0.971 159 W CB 0.053 29.366 29.460 -0.246 0.000 3.377 159 W HN 0.627 nan 8.180 nan 0.000 0.736 160 D N 0.293 120.880 120.400 0.313 0.000 2.336 160 D HA 0.002 4.642 4.640 0.000 0.000 0.229 160 D C 0.045 176.421 176.300 0.128 0.000 1.061 160 D CA 0.241 54.374 54.000 0.221 0.000 0.875 160 D CB -0.623 40.286 40.800 0.182 0.000 0.904 160 D HN 0.163 nan 8.370 nan 0.000 0.525 161 N N 0.000 118.771 118.700 0.119 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.095 53.050 0.074 0.000 0.885 161 N CB 0.000 38.528 38.487 0.069 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667