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 3pnx_1_F DATA FIRST_RESID 3 DATA SEQUENCE NKKXNLLLFS GDYDKALASL IIANAAREXE IEVTIFCAFW GLLLLRDPEK DATA SEQUENCE ASQEDKSLYE QAFSSLTPRE AEELPLSKXN LGGIGKKXLL EXXKEEKAPK DATA SEQUENCE LSDLLSGARK KEVKFYAXQL SVEIXGFKKE ELFPEVQIXD VKEYLKNALE DATA SEQUENCE SDLQLFI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 4 K N 1.483 121.882 120.400 -0.002 0.000 2.098 4 K HA 0.617 4.938 4.320 0.000 0.000 0.261 4 K C -0.695 175.904 176.600 -0.001 0.000 0.987 4 K CA -0.071 56.215 56.287 -0.002 0.000 0.916 4 K CB 1.737 34.237 32.500 0.000 0.000 1.039 4 K HN 0.580 nan 8.250 nan 0.000 0.455 8 L N 2.968 124.285 121.223 0.157 0.000 2.313 8 L HA 0.551 4.892 4.340 0.000 0.000 0.283 8 L C 0.220 177.220 176.870 0.216 0.000 1.013 8 L CA -0.833 54.101 54.840 0.157 0.000 0.816 8 L CB 2.076 44.191 42.059 0.094 0.000 1.236 8 L HN 0.409 nan 8.230 nan 0.000 0.419 9 L N 4.928 126.267 121.223 0.193 0.000 2.259 9 L HA 0.337 4.677 4.340 0.000 0.000 0.288 9 L C -0.645 176.170 176.870 -0.092 0.000 1.051 9 L CA -0.747 54.159 54.840 0.111 0.000 0.824 9 L CB 1.118 43.201 42.059 0.040 0.000 1.206 9 L HN 0.484 nan 8.230 nan 0.000 0.429 10 L N 5.326 126.539 121.223 -0.017 0.000 2.302 10 L HA 0.164 4.504 4.340 0.000 0.000 0.285 10 L C 0.088 176.926 176.870 -0.054 0.000 1.090 10 L CA 0.418 55.233 54.840 -0.041 0.000 0.866 10 L CB 0.597 42.675 42.059 0.032 0.000 1.244 10 L HN 0.631 nan 8.230 nan 0.000 0.435 11 F N 2.013 121.776 119.950 -0.312 0.000 2.387 11 F HA 0.245 4.772 4.527 0.000 0.000 0.294 11 F C 1.216 177.078 175.800 0.105 0.000 1.093 11 F CA 0.117 58.025 58.000 -0.153 0.000 1.420 11 F CB 0.375 39.150 39.000 -0.375 0.000 1.086 11 F HN 0.432 nan 8.300 nan 0.000 0.531 12 S N 0.294 116.126 115.700 0.219 0.000 2.565 12 S HA 0.448 4.918 4.470 0.000 0.000 0.274 12 S C 0.676 175.354 174.600 0.129 0.000 1.309 12 S CA -0.071 58.262 58.200 0.222 0.000 1.043 12 S CB 1.062 64.382 63.200 0.201 0.000 0.939 12 S HN 0.396 nan 8.310 nan 0.000 0.504 13 G N 2.097 110.982 108.800 0.141 0.000 4.125 13 G HA2 0.259 4.219 3.960 0.000 0.000 0.301 13 G HA3 0.259 4.219 3.960 0.000 0.000 0.301 13 G C -0.613 174.322 174.900 0.059 0.000 1.273 13 G CA -0.470 44.701 45.100 0.118 0.000 1.095 13 G HN 0.545 nan 8.290 nan 0.000 0.582 14 D N -0.122 120.311 120.400 0.055 0.000 2.168 14 D HA 0.143 4.783 4.640 0.000 0.000 0.246 14 D C 0.413 176.771 176.300 0.097 0.000 1.050 14 D CA -0.631 53.408 54.000 0.065 0.000 0.857 14 D CB 2.110 42.943 40.800 0.055 0.000 1.169 14 D HN 0.074 nan 8.370 nan 0.000 0.453 15 Y N 2.516 122.818 120.300 0.003 0.000 2.081 15 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 15 Y C 2.018 177.928 175.900 0.017 0.000 1.163 15 Y CA 2.294 60.398 58.100 0.008 0.000 1.135 15 Y CB 0.214 38.673 38.460 -0.001 0.000 0.970 15 Y HN 0.427 nan 8.280 nan 0.000 0.498 16 D N -0.446 120.100 120.400 0.243 0.000 2.144 16 D HA -0.185 4.455 4.640 0.000 0.000 0.199 16 D C 1.681 178.021 176.300 0.067 0.000 0.984 16 D CA 1.591 55.684 54.000 0.154 0.000 0.834 16 D CB -0.540 40.340 40.800 0.134 0.000 0.955 16 D HN 0.393 nan 8.370 nan 0.000 0.465 17 K N 0.594 121.030 120.400 0.059 0.000 2.062 17 K HA 0.101 4.421 4.320 0.000 0.000 0.205 17 K C 2.412 179.024 176.600 0.021 0.000 1.051 17 K CA 0.982 57.298 56.287 0.048 0.000 0.941 17 K CB -0.152 32.388 32.500 0.067 0.000 0.719 17 K HN 0.140 nan 8.250 nan 0.000 0.440 18 A N 1.546 124.361 122.820 -0.008 0.000 1.940 18 A HA -0.185 4.135 4.320 0.000 0.000 0.219 18 A C 2.105 179.649 177.584 -0.068 0.000 1.176 18 A CA 1.265 53.278 52.037 -0.041 0.000 0.631 18 A CB -0.544 18.401 19.000 -0.092 0.000 0.814 18 A HN 0.190 nan 8.150 nan 0.000 0.446 19 L N -0.373 120.783 121.223 -0.111 0.000 2.017 19 L HA -0.100 4.240 4.340 0.000 0.000 0.208 19 L C 2.847 179.705 176.870 -0.019 0.000 1.073 19 L CA 2.138 56.921 54.840 -0.095 0.000 0.745 19 L CB -0.779 41.235 42.059 -0.074 0.000 0.894 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 A N -1.072 121.752 122.820 0.007 0.000 1.883 20 A HA -0.277 4.044 4.320 0.000 0.000 0.217 20 A C 2.518 180.117 177.584 0.024 0.000 1.186 20 A CA 2.435 54.486 52.037 0.024 0.000 0.624 20 A CB -1.232 17.790 19.000 0.036 0.000 0.822 20 A HN 0.642 nan 8.150 nan 0.000 0.444 21 S N -0.179 115.537 115.700 0.026 0.000 2.382 21 S HA -0.070 4.401 4.470 0.000 0.000 0.228 21 S C 1.835 176.455 174.600 0.033 0.000 1.027 21 S CA 1.532 59.752 58.200 0.035 0.000 0.991 21 S CB -0.619 62.608 63.200 0.045 0.000 0.823 21 S HN 0.453 nan 8.310 nan 0.000 0.469 22 L N 0.263 121.504 121.223 0.029 0.000 2.270 22 L HA 0.201 4.541 4.340 0.000 0.000 0.210 22 L C 2.467 179.350 176.870 0.020 0.000 1.104 22 L CA 0.496 55.358 54.840 0.036 0.000 0.804 22 L CB -0.492 41.592 42.059 0.041 0.000 0.937 22 L HN 0.292 nan 8.230 nan 0.000 0.450 23 I N 0.328 120.906 120.570 0.014 0.000 2.179 23 I HA -0.325 3.845 4.170 0.000 0.000 0.242 23 I C 2.391 178.517 176.117 0.015 0.000 1.088 23 I CA 1.686 62.995 61.300 0.014 0.000 1.357 23 I CB -0.159 37.851 38.000 0.016 0.000 1.051 23 I HN 0.142 nan 8.210 nan 0.000 0.409 24 I N 0.574 121.155 120.570 0.018 0.000 2.179 24 I HA -0.278 3.892 4.170 0.000 0.000 0.242 24 I C 2.781 178.904 176.117 0.010 0.000 1.088 24 I CA 1.376 62.686 61.300 0.017 0.000 1.357 24 I CB -0.546 37.468 38.000 0.024 0.000 1.051 24 I HN 0.174 nan 8.210 nan 0.000 0.409 25 A N 0.990 123.814 122.820 0.007 0.000 1.908 25 A HA -0.220 4.100 4.320 0.000 0.000 0.218 25 A C 2.114 179.692 177.584 -0.010 0.000 1.181 25 A CA 1.967 53.998 52.037 -0.011 0.000 0.627 25 A CB -0.712 18.272 19.000 -0.027 0.000 0.818 25 A HN 0.425 nan 8.150 nan 0.000 0.445 26 N N 0.286 118.988 118.700 0.003 0.000 2.166 26 N HA -0.097 4.643 4.740 0.000 0.000 0.186 26 N C 1.910 177.421 175.510 0.001 0.000 1.019 26 N CA 1.493 54.545 53.050 0.003 0.000 0.856 26 N CB -0.498 37.995 38.487 0.009 0.000 0.993 26 N HN 0.482 nan 8.380 nan 0.000 0.426 27 A N 1.090 123.913 122.820 0.004 0.000 1.898 27 A HA 0.072 4.392 4.320 0.000 0.000 0.216 27 A C 2.394 179.979 177.584 0.002 0.000 1.181 27 A CA 1.750 53.790 52.037 0.004 0.000 0.620 27 A CB -0.762 18.242 19.000 0.008 0.000 0.819 27 A HN 0.300 nan 8.150 nan 0.000 0.442 28 A N -0.263 122.557 122.820 0.000 0.000 1.908 28 A HA -0.180 4.140 4.320 0.000 0.000 0.218 28 A C 2.209 179.790 177.584 -0.006 0.000 1.181 28 A CA 1.592 53.628 52.037 -0.002 0.000 0.627 28 A CB -0.466 18.532 19.000 -0.003 0.000 0.818 28 A HN 0.388 nan 8.150 nan 0.000 0.445 29 R N 0.631 121.125 120.500 -0.010 0.000 2.081 29 R HA -0.036 4.304 4.340 0.000 0.000 0.235 29 R C 0.893 177.190 176.300 -0.006 0.000 1.131 29 R CA 0.897 56.990 56.100 -0.011 0.000 0.960 29 R CB -0.886 29.405 30.300 -0.015 0.000 0.856 29 R HN 0.737 nan 8.270 nan 0.000 0.436 33 I N 2.061 122.628 120.570 -0.004 0.000 2.474 33 I HA 0.095 4.265 4.170 0.000 0.000 0.287 33 I C 0.657 176.769 176.117 -0.007 0.000 1.048 33 I CA -0.075 61.223 61.300 -0.004 0.000 1.383 33 I CB 0.703 38.702 38.000 -0.002 0.000 1.412 33 I HN -0.021 nan 8.210 nan 0.000 0.531 34 E N 4.816 125.014 120.200 -0.005 0.000 2.324 34 E HA 0.240 4.590 4.350 0.000 0.000 0.271 34 E C -1.064 175.531 176.600 -0.008 0.000 1.028 34 E CA -0.220 56.177 56.400 -0.005 0.000 0.890 34 E CB 1.110 30.812 29.700 0.003 0.000 1.004 34 E HN 0.267 nan 8.360 nan 0.000 0.431 35 V N 3.752 123.650 119.914 -0.026 0.000 2.448 35 V HA 0.266 4.387 4.120 0.000 0.000 0.295 35 V C -0.031 176.032 176.094 -0.050 0.000 1.025 35 V CA -0.675 61.602 62.300 -0.040 0.000 0.859 35 V CB 1.942 33.722 31.823 -0.072 0.000 0.988 35 V HN 0.647 nan 8.190 nan 0.000 0.431 36 T N 6.406 120.968 114.554 0.013 0.000 2.779 36 T HA 0.649 4.999 4.350 0.000 0.000 0.280 36 T C -0.323 174.433 174.700 0.094 0.000 0.987 36 T CA -0.142 62.018 62.100 0.100 0.000 0.966 36 T CB 0.870 69.871 68.868 0.223 0.000 0.933 36 T HN 0.410 nan 8.240 nan 0.000 0.442 37 I N 3.627 124.213 120.570 0.027 0.000 2.382 37 I HA 0.374 4.544 4.170 0.000 0.000 0.285 37 I C -0.895 175.407 176.117 0.308 0.000 1.007 37 I CA -0.822 60.532 61.300 0.090 0.000 1.142 37 I CB 1.187 39.133 38.000 -0.091 0.000 1.289 37 I HN 0.542 nan 8.210 nan 0.000 0.453 38 F N 7.244 127.320 119.950 0.210 0.000 2.350 38 F HA 0.410 4.938 4.527 0.000 0.000 0.365 38 F C 0.031 175.904 175.800 0.123 0.000 1.122 38 F CA -0.679 57.457 58.000 0.226 0.000 1.139 38 F CB 0.429 39.569 39.000 0.234 0.000 1.220 38 F HN 0.380 nan 8.300 nan 0.000 0.499 39 C N 5.575 124.733 119.300 -0.236 0.000 2.347 39 C HA 0.846 5.306 4.460 0.000 0.000 0.353 39 C C 0.377 175.100 174.990 -0.445 0.000 1.273 39 C CA -0.483 58.401 59.018 -0.223 0.000 1.861 39 C CB -0.735 26.956 27.740 -0.082 0.000 2.420 39 C HN 0.946 nan 8.230 nan 0.000 0.542 40 A N 2.915 125.575 122.820 -0.267 0.000 2.435 40 A HA 0.899 5.219 4.320 0.000 0.000 0.304 40 A C -0.208 177.333 177.584 -0.073 0.000 1.064 40 A CA -0.313 51.621 52.037 -0.172 0.000 0.727 40 A CB 0.456 19.518 19.000 0.104 0.000 1.284 40 A HN 0.766 nan 8.150 nan 0.000 0.415 41 F N -1.534 118.189 119.950 -0.379 0.000 2.797 41 F HA -0.395 4.132 4.527 0.000 0.000 0.230 41 F C 1.515 176.976 175.800 -0.564 0.000 1.480 41 F CA 2.996 60.611 58.000 -0.642 0.000 1.923 41 F CB -1.234 37.179 39.000 -0.977 0.000 0.481 41 F HN 0.793 nan 8.300 nan 0.000 0.259 42 W N 0.488 121.685 121.300 -0.171 0.000 2.425 42 W HA 0.152 4.812 4.660 0.000 0.000 0.277 42 W C 2.323 178.790 176.519 -0.087 0.000 1.231 42 W CA 0.944 58.237 57.345 -0.086 0.000 1.248 42 W CB -1.197 28.184 29.460 -0.133 0.000 1.117 42 W HN 0.499 nan 8.180 nan 0.000 0.568 43 G N 0.924 109.741 108.800 0.028 0.000 2.470 43 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 43 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 43 G C 1.436 176.317 174.900 -0.032 0.000 1.121 43 G CA 0.702 45.803 45.100 0.003 0.000 0.766 43 G HN 0.238 nan 8.290 nan 0.000 0.553 44 L N -0.102 121.083 121.223 -0.063 0.000 2.127 44 L HA -0.061 4.279 4.340 0.000 0.000 0.211 44 L C 2.739 179.510 176.870 -0.164 0.000 1.089 44 L CA 0.482 55.257 54.840 -0.109 0.000 0.757 44 L CB -0.336 41.681 42.059 -0.071 0.000 0.899 44 L HN 0.227 nan 8.230 nan 0.000 0.434 45 L N -0.717 120.461 121.223 -0.074 0.000 2.261 45 L HA -0.233 4.107 4.340 0.000 0.000 0.216 45 L C 2.495 179.277 176.870 -0.148 0.000 1.114 45 L CA 0.566 55.335 54.840 -0.118 0.000 0.777 45 L CB -0.436 41.637 42.059 0.023 0.000 0.910 45 L HN 0.280 nan 8.230 nan 0.000 0.440 46 L N -0.173 120.989 121.223 -0.102 0.000 2.131 46 L HA -0.179 4.162 4.340 0.000 0.000 0.210 46 L C 2.058 178.829 176.870 -0.165 0.000 1.092 46 L CA 1.727 56.509 54.840 -0.097 0.000 0.759 46 L CB -0.186 41.848 42.059 -0.043 0.000 0.903 46 L HN 0.176 nan 8.230 nan 0.000 0.435 47 L N -0.890 120.191 121.223 -0.237 0.000 2.558 47 L HA 0.092 4.432 4.340 0.000 0.000 0.225 47 L C 0.846 177.348 176.870 -0.614 0.000 1.128 47 L CA -0.236 54.410 54.840 -0.323 0.000 0.868 47 L CB -0.367 41.551 42.059 -0.235 0.000 1.006 47 L HN 0.079 nan 8.230 nan 0.000 0.454 48 R N 1.340 121.492 120.500 -0.580 0.000 2.489 48 R HA 0.028 4.368 4.340 0.000 0.000 0.287 48 R C -0.167 175.657 176.300 -0.794 0.000 1.053 48 R CA -0.028 55.692 56.100 -0.632 0.000 1.036 48 R CB 0.441 30.438 30.300 -0.505 0.000 0.966 48 R HN -0.070 nan 8.270 nan 0.000 0.432 49 D N 4.974 124.922 120.400 -0.755 0.000 2.359 49 D HA 0.115 4.756 4.640 0.000 0.000 0.230 49 D C -1.487 174.645 176.300 -0.280 0.000 1.118 49 D CA -2.300 51.324 54.000 -0.627 0.000 0.844 49 D CB 1.556 42.060 40.800 -0.493 0.000 1.059 49 D HN 0.258 nan 8.370 nan 0.000 0.493 50 P HA -0.145 nan 4.420 nan 0.000 0.218 50 P C 1.157 178.419 177.300 -0.063 0.000 1.149 50 P CA 1.241 64.279 63.100 -0.102 0.000 0.817 50 P CB 0.297 31.960 31.700 -0.062 0.000 0.785 51 E N 0.943 121.117 120.200 -0.044 0.000 2.085 51 E HA -0.180 4.171 4.350 0.000 0.000 0.194 51 E C 2.076 178.659 176.600 -0.028 0.000 0.994 51 E CA 2.288 58.675 56.400 -0.021 0.000 0.801 51 E CB -1.639 28.062 29.700 0.001 0.000 0.743 51 E HN 0.477 nan 8.360 nan 0.000 0.453 52 K N -0.146 120.224 120.400 -0.049 0.000 2.446 52 K HA 0.766 5.086 4.320 0.000 0.000 0.203 52 K C 1.060 177.636 176.600 -0.040 0.000 1.027 52 K CA 0.527 56.789 56.287 -0.041 0.000 1.166 52 K CB -0.729 31.741 32.500 -0.050 0.000 0.869 52 K HN 0.817 nan 8.250 nan 0.000 0.504 53 A N 0.153 122.949 122.820 -0.040 0.000 2.425 53 A HA 0.563 4.883 4.320 0.000 0.000 0.242 53 A C 0.398 177.987 177.584 0.008 0.000 1.077 53 A CA 0.458 52.486 52.037 -0.015 0.000 0.781 53 A CB 0.347 19.339 19.000 -0.014 0.000 1.020 53 A HN 0.529 nan 8.150 nan 0.000 0.494 54 S N -0.722 114.997 115.700 0.032 0.000 2.556 54 S HA 0.498 4.968 4.470 0.000 0.000 0.271 54 S C -0.438 174.187 174.600 0.042 0.000 1.135 54 S CA -0.547 57.671 58.200 0.030 0.000 0.858 54 S CB 1.433 64.648 63.200 0.026 0.000 1.114 54 S HN 0.635 nan 8.310 nan 0.000 0.468 55 Q N 0.749 120.567 119.800 0.030 0.000 2.171 55 Q HA 0.258 4.598 4.340 0.000 0.000 0.218 55 Q C 0.371 176.383 176.000 0.019 0.000 0.822 55 Q CA 0.184 56.004 55.803 0.029 0.000 0.987 55 Q CB 0.623 29.377 28.738 0.025 0.000 1.144 55 Q HN 0.855 nan 8.270 nan 0.000 0.494 56 E N 1.320 121.530 120.200 0.017 0.000 2.354 56 E HA 0.172 4.522 4.350 0.000 0.000 0.269 56 E C -0.151 176.454 176.600 0.007 0.000 1.036 56 E CA 0.085 56.492 56.400 0.011 0.000 0.876 56 E CB 0.036 29.742 29.700 0.009 0.000 1.009 56 E HN 0.292 nan 8.360 nan 0.000 0.416 57 D N -0.093 120.308 120.400 0.002 0.000 2.716 57 D HA -0.145 4.495 4.640 0.000 0.000 0.239 57 D C -0.663 175.632 176.300 -0.010 0.000 1.125 57 D CA 1.648 55.646 54.000 -0.004 0.000 0.681 57 D CB -1.063 39.735 40.800 -0.002 0.000 1.070 57 D HN 0.539 nan 8.370 nan 0.000 0.432 58 K N -0.230 120.165 120.400 -0.009 0.000 2.502 58 K HA 0.537 4.857 4.320 0.000 0.000 0.257 58 K C 0.020 176.613 176.600 -0.012 0.000 0.938 58 K CA -0.689 55.588 56.287 -0.017 0.000 0.819 58 K CB 1.688 34.182 32.500 -0.011 0.000 1.333 58 K HN 0.114 nan 8.250 nan 0.000 0.434 59 S N 1.115 116.804 115.700 -0.019 0.000 2.608 59 S HA 0.050 4.520 4.470 0.000 0.000 0.261 59 S C 1.284 175.902 174.600 0.029 0.000 1.314 59 S CA -0.514 57.679 58.200 -0.012 0.000 0.992 59 S CB 0.547 63.727 63.200 -0.033 0.000 0.935 59 S HN 0.687 nan 8.310 nan 0.000 0.564 60 L N 0.678 121.925 121.223 0.039 0.000 1.997 60 L HA -0.129 4.211 4.340 0.000 0.000 0.216 60 L C 2.187 179.196 176.870 0.232 0.000 1.074 60 L CA 2.061 56.967 54.840 0.110 0.000 0.763 60 L CB -1.018 41.103 42.059 0.103 0.000 0.890 60 L HN 0.794 nan 8.230 nan 0.000 0.434 61 Y N 0.606 120.902 120.300 -0.007 0.000 2.242 61 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 61 Y C 2.619 178.521 175.900 0.004 0.000 1.137 61 Y CA 1.424 59.526 58.100 0.005 0.000 1.181 61 Y CB -0.701 37.749 38.460 -0.016 0.000 0.989 61 Y HN 0.443 nan 8.280 nan 0.000 0.527 62 E N -0.357 119.906 120.200 0.105 0.000 2.077 62 E HA -0.238 4.112 4.350 0.000 0.000 0.193 62 E C 2.120 178.743 176.600 0.039 0.000 0.989 62 E CA 1.294 57.691 56.400 -0.005 0.000 0.800 62 E CB -0.179 29.475 29.700 -0.078 0.000 0.746 62 E HN 0.573 nan 8.360 nan 0.000 0.452 63 Q N 0.241 120.073 119.800 0.055 0.000 2.050 63 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 63 Q C 2.272 178.310 176.000 0.063 0.000 0.980 63 Q CA 1.390 57.225 55.803 0.053 0.000 0.840 63 Q CB -0.189 28.578 28.738 0.047 0.000 0.898 63 Q HN 0.240 nan 8.270 nan 0.000 0.424 64 A N 0.562 123.428 122.820 0.078 0.000 1.877 64 A HA -0.205 4.115 4.320 0.000 0.000 0.216 64 A C 1.888 179.502 177.584 0.049 0.000 1.186 64 A CA 1.220 53.286 52.037 0.049 0.000 0.620 64 A CB -0.882 18.134 19.000 0.027 0.000 0.822 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 F N 0.904 120.817 119.950 -0.062 0.000 2.095 65 F HA -0.193 4.334 4.527 0.000 0.000 0.298 65 F C 2.824 178.615 175.800 -0.016 0.000 1.104 65 F CA 2.054 60.017 58.000 -0.063 0.000 1.232 65 F CB -0.347 38.574 39.000 -0.133 0.000 0.987 65 F HN 0.256 nan 8.300 nan 0.000 0.475 66 S N -1.345 114.429 115.700 0.124 0.000 2.382 66 S HA -0.212 4.258 4.470 0.000 0.000 0.228 66 S C 2.336 176.974 174.600 0.064 0.000 1.027 66 S CA 1.640 59.930 58.200 0.151 0.000 0.991 66 S CB -0.813 62.484 63.200 0.162 0.000 0.823 66 S HN 0.481 nan 8.310 nan 0.000 0.469 67 S N 0.120 115.834 115.700 0.023 0.000 2.387 67 S HA 0.158 4.628 4.470 0.000 0.000 0.226 67 S C 1.758 176.337 174.600 -0.034 0.000 1.026 67 S CA 1.016 59.217 58.200 0.002 0.000 0.972 67 S CB -0.353 62.851 63.200 0.007 0.000 0.814 67 S HN 0.583 nan 8.310 nan 0.000 0.477 68 L N 1.047 122.226 121.223 -0.073 0.000 2.202 68 L HA 0.098 4.438 4.340 0.000 0.000 0.205 68 L C 1.475 178.266 176.870 -0.132 0.000 1.083 68 L CA 0.701 55.483 54.840 -0.096 0.000 0.790 68 L CB -0.880 41.118 42.059 -0.101 0.000 0.942 68 L HN 0.388 nan 8.230 nan 0.000 0.452 69 T N -1.879 112.545 114.554 -0.216 0.000 2.766 69 T HA 0.203 4.553 4.350 0.000 0.000 0.295 69 T C -2.413 172.226 174.700 -0.102 0.000 1.024 69 T CA -1.560 60.413 62.100 -0.213 0.000 1.018 69 T CB 0.041 68.670 68.868 -0.398 0.000 1.002 69 T HN -0.169 nan 8.240 nan 0.000 0.532 70 P HA 0.140 nan 4.420 nan 0.000 0.262 70 P C 0.303 177.569 177.300 -0.056 0.000 1.182 70 P CA -0.018 63.056 63.100 -0.043 0.000 0.761 70 P CB 0.334 32.023 31.700 -0.018 0.000 0.795 71 R N 1.965 122.432 120.500 -0.055 0.000 2.276 71 R HA 0.067 4.407 4.340 0.000 0.000 0.196 71 R C 0.759 176.991 176.300 -0.114 0.000 0.961 71 R CA 0.570 56.624 56.100 -0.076 0.000 1.024 71 R CB 0.142 30.411 30.300 -0.053 0.000 0.940 71 R HN 0.643 nan 8.270 nan 0.000 0.480 72 E N -2.365 117.784 120.200 -0.086 0.000 2.437 72 E HA 0.427 4.777 4.350 0.000 0.000 0.280 72 E C -0.311 176.265 176.600 -0.040 0.000 1.044 72 E CA -0.407 55.938 56.400 -0.092 0.000 0.826 72 E CB 0.694 30.361 29.700 -0.054 0.000 1.358 72 E HN -0.140 nan 8.360 nan 0.000 0.459 73 A N 0.724 123.525 122.820 -0.031 0.000 1.917 73 A HA -0.267 4.053 4.320 0.000 0.000 0.219 73 A C 1.949 179.565 177.584 0.054 0.000 1.182 73 A CA 2.315 54.344 52.037 -0.014 0.000 0.633 73 A CB -0.874 18.109 19.000 -0.028 0.000 0.819 73 A HN 0.686 nan 8.150 nan 0.000 0.448 74 E N 0.229 120.484 120.200 0.092 0.000 2.338 74 E HA -0.113 4.238 4.350 0.000 0.000 0.197 74 E C 1.566 178.287 176.600 0.203 0.000 1.007 74 E CA 1.158 57.684 56.400 0.211 0.000 0.849 74 E CB -0.219 29.565 29.700 0.139 0.000 0.774 74 E HN 0.751 nan 8.360 nan 0.000 0.506 75 E N -0.447 119.818 120.200 0.107 0.000 2.489 75 E HA 0.069 4.420 4.350 0.000 0.000 0.193 75 E C -0.046 176.596 176.600 0.071 0.000 1.057 75 E CA -0.260 56.175 56.400 0.058 0.000 0.866 75 E CB 0.192 29.899 29.700 0.011 0.000 0.916 75 E HN 0.259 nan 8.360 nan 0.000 0.500 76 L N 3.627 124.938 121.223 0.146 0.000 2.490 76 L HA 0.094 4.434 4.340 0.000 0.000 0.274 76 L C -1.858 175.089 176.870 0.127 0.000 1.201 76 L CA -1.478 53.442 54.840 0.134 0.000 0.869 76 L CB -0.179 41.969 42.059 0.149 0.000 1.123 76 L HN -0.113 nan 8.230 nan 0.000 0.484 77 P HA 0.144 nan 4.420 nan 0.000 0.276 77 P C -0.445 176.877 177.300 0.038 0.000 1.244 77 P CA -0.586 62.517 63.100 0.005 0.000 0.801 77 P CB 0.987 32.667 31.700 -0.034 0.000 1.006 78 L N 1.302 122.526 121.223 0.001 0.000 2.483 78 L HA -0.032 4.309 4.340 0.000 0.000 0.275 78 L C 2.183 179.062 176.870 0.015 0.000 1.220 78 L CA 0.239 55.094 54.840 0.025 0.000 0.833 78 L CB 0.352 42.407 42.059 -0.006 0.000 1.102 78 L HN 0.533 nan 8.230 nan 0.000 0.490 79 S N 1.232 116.950 115.700 0.031 0.000 2.423 79 S HA -0.076 4.394 4.470 0.000 0.000 0.231 79 S C 0.388 174.988 174.600 0.001 0.000 1.014 79 S CA 0.719 58.928 58.200 0.015 0.000 0.965 79 S CB -0.052 63.169 63.200 0.036 0.000 0.785 79 S HN 0.764 nan 8.310 nan 0.000 0.495 83 L N 0.583 121.785 121.223 -0.036 0.000 4.040 83 L HA 0.075 4.415 4.340 0.000 0.000 0.410 83 L C 1.582 178.431 176.870 -0.035 0.000 1.187 83 L CA 1.713 56.534 54.840 -0.032 0.000 0.956 83 L CB -2.687 39.354 42.059 -0.030 0.000 2.022 83 L HN 1.470 nan 8.230 nan 0.000 0.897 84 G N -3.653 105.124 108.800 -0.039 0.000 2.155 84 G HA2 0.389 4.349 3.960 0.000 0.000 0.257 84 G HA3 0.389 4.349 3.960 0.000 0.000 0.257 84 G C 1.283 176.157 174.900 -0.044 0.000 0.983 84 G CA 1.253 46.330 45.100 -0.039 0.000 0.676 84 G HN 3.311 nan 8.290 nan 0.000 0.528 85 G N -2.411 106.359 108.800 -0.051 0.000 2.705 85 G HA2 0.200 4.160 3.960 0.000 0.000 0.193 85 G HA3 0.200 4.160 3.960 0.000 0.000 0.193 85 G C 1.838 176.702 174.900 -0.061 0.000 1.015 85 G CA 1.291 46.354 45.100 -0.061 0.000 0.743 85 G HN 1.752 nan 8.290 nan 0.000 0.476 86 I N 1.422 121.963 120.570 -0.048 0.000 2.113 86 I HA 0.434 4.604 4.170 0.000 0.000 0.238 86 I C 3.029 179.118 176.117 -0.047 0.000 1.070 86 I CA 2.700 63.974 61.300 -0.043 0.000 1.332 86 I CB -1.545 36.435 38.000 -0.032 0.000 1.044 86 I HN 0.905 nan 8.210 nan 0.000 0.402 87 G N -0.496 108.278 108.800 -0.044 0.000 2.422 87 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 87 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 87 G C 1.851 176.714 174.900 -0.062 0.000 1.146 87 G CA 1.036 46.111 45.100 -0.042 0.000 0.769 87 G HN 0.717 nan 8.290 nan 0.000 0.547 88 K N 0.074 120.422 120.400 -0.086 0.000 2.057 88 K HA -0.041 4.279 4.320 0.000 0.000 0.207 88 K C 1.507 178.018 176.600 -0.148 0.000 1.049 88 K CA 0.674 56.874 56.287 -0.145 0.000 0.931 88 K CB -0.081 32.310 32.500 -0.182 0.000 0.714 88 K HN 0.140 nan 8.250 nan 0.000 0.440 92 L N 0.572 121.747 121.223 -0.079 0.000 2.056 92 L HA -0.037 4.303 4.340 0.000 0.000 0.207 92 L C 1.225 178.078 176.870 -0.028 0.000 1.078 92 L CA 0.892 55.693 54.840 -0.066 0.000 0.749 92 L CB -0.350 41.641 42.059 -0.112 0.000 0.901 92 L HN 0.294 nan 8.230 nan 0.000 0.433 97 E N 0.600 120.804 120.200 0.006 0.000 2.147 97 E HA -0.229 4.121 4.350 0.000 0.000 0.199 97 E C 1.568 178.172 176.600 0.007 0.000 1.005 97 E CA 1.750 58.153 56.400 0.005 0.000 0.810 97 E CB 0.119 29.821 29.700 0.004 0.000 0.736 97 E HN 0.552 nan 8.360 nan 0.000 0.460 98 E N -0.277 119.929 120.200 0.010 0.000 2.479 98 E HA -0.001 4.349 4.350 0.000 0.000 0.193 98 E C 0.464 177.072 176.600 0.013 0.000 1.049 98 E CA 1.000 57.407 56.400 0.012 0.000 0.870 98 E CB 0.151 29.860 29.700 0.015 0.000 0.944 98 E HN 0.199 nan 8.360 nan 0.000 0.492 99 K N -1.175 119.233 120.400 0.014 0.000 3.069 99 K HA -0.191 4.130 4.320 0.000 0.000 0.267 99 K C 0.231 176.842 176.600 0.018 0.000 1.082 99 K CA 0.929 57.224 56.287 0.014 0.000 0.782 99 K CB -3.139 29.368 32.500 0.011 0.000 1.230 99 K HN 0.482 nan 8.250 nan 0.000 0.488 100 A N 1.392 124.227 122.820 0.024 0.000 2.409 100 A HA 0.603 4.923 4.320 0.000 0.000 0.262 100 A C -1.029 176.576 177.584 0.035 0.000 1.113 100 A CA -0.605 51.449 52.037 0.029 0.000 0.790 100 A CB 0.083 19.104 19.000 0.036 0.000 1.046 100 A HN 0.542 nan 8.150 nan 0.000 0.496 101 P HA 0.171 nan 4.420 nan 0.000 0.271 101 P C -0.363 176.966 177.300 0.048 0.000 1.216 101 P CA -0.100 63.019 63.100 0.031 0.000 0.776 101 P CB 0.563 32.273 31.700 0.018 0.000 0.881 102 K N 1.124 121.561 120.400 0.062 0.000 2.230 102 K HA 0.015 4.335 4.320 0.000 0.000 0.253 102 K C 1.352 177.977 176.600 0.042 0.000 1.008 102 K CA -0.683 55.668 56.287 0.107 0.000 0.910 102 K CB 0.120 32.691 32.500 0.118 0.000 0.994 102 K HN 0.236 nan 8.250 nan 0.000 0.495 103 L N 2.228 123.446 121.223 -0.009 0.000 2.013 103 L HA -0.270 4.070 4.340 0.000 0.000 0.212 103 L C 2.240 179.057 176.870 -0.088 0.000 1.073 103 L CA 2.264 56.981 54.840 -0.204 0.000 0.753 103 L CB -0.818 40.846 42.059 -0.657 0.000 0.890 103 L HN 0.853 nan 8.230 nan 0.000 0.432 104 S N -1.713 113.976 115.700 -0.019 0.000 2.399 104 S HA -0.176 4.295 4.470 0.000 0.000 0.231 104 S C 1.691 176.279 174.600 -0.020 0.000 1.022 104 S CA 1.081 59.277 58.200 -0.006 0.000 0.983 104 S CB -0.786 62.432 63.200 0.029 0.000 0.803 104 S HN 0.529 nan 8.310 nan 0.000 0.480 105 D N 2.009 122.405 120.400 -0.007 0.000 2.117 105 D HA 0.025 4.666 4.640 0.000 0.000 0.198 105 D C 1.984 178.272 176.300 -0.020 0.000 0.982 105 D CA 0.949 54.942 54.000 -0.013 0.000 0.828 105 D CB -0.455 40.346 40.800 0.002 0.000 0.967 105 D HN 0.374 nan 8.370 nan 0.000 0.464 106 L N 0.217 121.429 121.223 -0.018 0.000 2.141 106 L HA -0.143 4.198 4.340 0.000 0.000 0.209 106 L C 2.331 179.198 176.870 -0.004 0.000 1.094 106 L CA 0.326 55.159 54.840 -0.011 0.000 0.763 106 L CB -0.203 41.846 42.059 -0.016 0.000 0.908 106 L HN 0.072 nan 8.230 nan 0.000 0.437 107 L N -0.864 120.342 121.223 -0.029 0.000 2.056 107 L HA -0.136 4.204 4.340 0.000 0.000 0.207 107 L C 2.564 179.373 176.870 -0.102 0.000 1.078 107 L CA 1.721 56.531 54.840 -0.049 0.000 0.749 107 L CB -0.541 41.467 42.059 -0.085 0.000 0.901 107 L HN 0.064 nan 8.230 nan 0.000 0.433 108 S N -0.074 115.557 115.700 -0.115 0.000 2.356 108 S HA -0.120 4.350 4.470 0.000 0.000 0.223 108 S C 1.940 176.496 174.600 -0.074 0.000 1.032 108 S CA 1.089 59.208 58.200 -0.135 0.000 1.005 108 S CB -1.086 62.048 63.200 -0.110 0.000 0.867 108 S HN 0.689 nan 8.310 nan 0.000 0.449 109 G N 1.641 110.419 108.800 -0.036 0.000 2.491 109 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 109 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 109 G C 1.601 176.507 174.900 0.010 0.000 1.180 109 G CA 1.149 46.242 45.100 -0.013 0.000 0.774 109 G HN 0.597 nan 8.290 nan 0.000 0.562 110 A N 0.711 123.560 122.820 0.048 0.000 1.883 110 A HA -0.069 4.251 4.320 0.000 0.000 0.217 110 A C 2.466 180.137 177.584 0.145 0.000 1.186 110 A CA 1.873 53.977 52.037 0.111 0.000 0.624 110 A CB -0.444 18.704 19.000 0.247 0.000 0.822 110 A HN 0.395 nan 8.150 nan 0.000 0.444 111 R N -0.295 120.280 120.500 0.126 0.000 2.073 111 R HA -0.117 4.223 4.340 0.000 0.000 0.234 111 R C 2.251 178.554 176.300 0.005 0.000 1.134 111 R CA 1.703 57.841 56.100 0.064 0.000 0.952 111 R CB -0.315 29.902 30.300 -0.138 0.000 0.850 111 R HN 0.505 nan 8.270 nan 0.000 0.433 112 K N 0.777 121.164 120.400 -0.023 0.000 2.103 112 K HA -0.154 4.167 4.320 0.000 0.000 0.207 112 K C 1.689 178.283 176.600 -0.010 0.000 1.048 112 K CA 1.363 57.635 56.287 -0.024 0.000 0.930 112 K CB -0.012 32.470 32.500 -0.030 0.000 0.716 112 K HN 0.127 nan 8.250 nan 0.000 0.444 113 K N 0.754 121.154 120.400 -0.001 0.000 2.487 113 K HA 0.001 4.321 4.320 0.000 0.000 0.192 113 K C -0.415 176.180 176.600 -0.008 0.000 1.027 113 K CA 0.217 56.502 56.287 -0.004 0.000 1.054 113 K CB 0.298 32.795 32.500 -0.004 0.000 0.824 113 K HN 0.131 nan 8.250 nan 0.000 0.510 114 E N -0.013 120.186 120.200 -0.001 0.000 2.553 114 E HA -0.168 4.182 4.350 0.000 0.000 0.264 114 E C -0.745 175.824 176.600 -0.051 0.000 1.068 114 E CA 0.045 56.439 56.400 -0.010 0.000 0.774 114 E CB -1.881 27.812 29.700 -0.012 0.000 1.349 114 E HN 0.027 nan 8.360 nan 0.000 0.404 115 V N 1.074 120.939 119.914 -0.082 0.000 2.644 115 V HA -0.120 4.000 4.120 0.000 0.000 0.305 115 V C 0.963 176.851 176.094 -0.344 0.000 1.053 115 V CA 1.026 63.178 62.300 -0.246 0.000 1.186 115 V CB 0.520 32.117 31.823 -0.376 0.000 0.895 115 V HN 0.145 nan 8.190 nan 0.000 0.490 116 K N 5.400 125.594 120.400 -0.345 0.000 2.284 116 K HA 0.410 4.730 4.320 0.000 0.000 0.287 116 K C -0.914 175.317 176.600 -0.614 0.000 1.081 116 K CA 0.030 56.087 56.287 -0.383 0.000 0.910 116 K CB 0.495 32.862 32.500 -0.221 0.000 1.088 116 K HN 0.411 nan 8.250 nan 0.000 0.478 117 F N 2.938 122.656 119.950 -0.388 0.000 2.410 117 F HA 0.315 4.842 4.527 0.000 0.000 0.349 117 F C -0.230 175.315 175.800 -0.424 0.000 1.117 117 F CA -0.469 57.371 58.000 -0.267 0.000 1.104 117 F CB 0.663 39.595 39.000 -0.113 0.000 1.122 117 F HN 0.362 nan 8.300 nan 0.000 0.483 118 Y N 1.499 121.945 120.300 0.244 0.000 2.499 118 Y HA 0.735 5.285 4.550 0.000 0.000 0.347 118 Y C 0.146 176.059 175.900 0.021 0.000 0.987 118 Y CA -1.263 56.952 58.100 0.190 0.000 1.044 118 Y CB 1.651 40.316 38.460 0.341 0.000 1.245 118 Y HN 0.667 nan 8.280 nan 0.000 0.461 122 L N 1.508 122.696 121.223 -0.059 0.000 2.017 122 L HA 0.032 4.372 4.340 0.000 0.000 0.208 122 L C 1.906 178.623 176.870 -0.255 0.000 1.073 122 L CA 2.617 57.384 54.840 -0.120 0.000 0.745 122 L CB -0.545 41.465 42.059 -0.081 0.000 0.894 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 S N -0.996 114.478 115.700 -0.376 0.000 2.359 123 S HA -0.200 4.270 4.470 0.000 0.000 0.224 123 S C 1.996 176.397 174.600 -0.332 0.000 1.035 123 S CA 1.548 59.423 58.200 -0.542 0.000 1.018 123 S CB -0.622 62.219 63.200 -0.597 0.000 0.876 123 S HN 0.347 nan 8.310 nan 0.000 0.448 124 V N 1.859 121.660 119.914 -0.189 0.000 2.332 124 V HA -0.228 3.892 4.120 0.000 0.000 0.248 124 V C 2.360 178.379 176.094 -0.126 0.000 1.055 124 V CA 1.849 64.104 62.300 -0.075 0.000 1.038 124 V CB -0.703 31.108 31.823 -0.020 0.000 0.651 124 V HN 0.500 nan 8.190 nan 0.000 0.450 125 E N -0.345 119.771 120.200 -0.140 0.000 2.047 125 E HA -0.083 4.267 4.350 0.000 0.000 0.191 125 E C 1.054 177.534 176.600 -0.200 0.000 0.987 125 E CA 0.653 56.971 56.400 -0.137 0.000 0.799 125 E CB -0.066 29.572 29.700 -0.103 0.000 0.752 125 E HN 0.517 nan 8.360 nan 0.000 0.449 129 F N 2.536 122.451 119.950 -0.059 0.000 2.484 129 F HA 0.514 5.041 4.527 0.000 0.000 0.360 129 F C 0.934 176.704 175.800 -0.050 0.000 1.101 129 F CA -0.523 57.450 58.000 -0.044 0.000 1.251 129 F CB 0.871 39.839 39.000 -0.054 0.000 1.132 129 F HN -0.254 nan 8.300 nan 0.000 0.570 130 K N 1.915 122.415 120.400 0.167 0.000 2.090 130 K HA 0.165 4.486 4.320 0.000 0.000 0.250 130 K C 1.050 177.680 176.600 0.051 0.000 1.004 130 K CA -0.703 55.629 56.287 0.075 0.000 0.919 130 K CB 1.007 33.536 32.500 0.048 0.000 1.045 130 K HN 0.372 nan 8.250 nan 0.000 0.471 131 K N 1.925 122.341 120.400 0.028 0.000 2.063 131 K HA -0.180 4.141 4.320 0.000 0.000 0.208 131 K C 1.404 177.999 176.600 -0.007 0.000 1.048 131 K CA 1.849 58.143 56.287 0.012 0.000 0.928 131 K CB 0.075 32.587 32.500 0.020 0.000 0.713 131 K HN 0.628 nan 8.250 nan 0.000 0.442 132 E N 0.288 120.486 120.200 -0.002 0.000 2.418 132 E HA -0.185 4.165 4.350 0.000 0.000 0.197 132 E C 1.017 177.592 176.600 -0.041 0.000 1.026 132 E CA 1.017 57.410 56.400 -0.012 0.000 0.862 132 E CB -0.104 29.595 29.700 -0.001 0.000 0.799 132 E HN 0.533 nan 8.360 nan 0.000 0.518 133 E N 0.593 120.764 120.200 -0.048 0.000 2.435 133 E HA 0.125 4.475 4.350 0.000 0.000 0.195 133 E C 0.519 176.977 176.600 -0.237 0.000 1.029 133 E CA 0.106 56.445 56.400 -0.102 0.000 0.865 133 E CB 0.219 29.901 29.700 -0.029 0.000 0.833 133 E HN 0.262 nan 8.360 nan 0.000 0.510 134 L N 0.091 121.183 121.223 -0.219 0.000 2.331 134 L HA 0.351 4.691 4.340 0.000 0.000 0.268 134 L C 0.049 176.773 176.870 -0.242 0.000 1.015 134 L CA -1.256 53.391 54.840 -0.320 0.000 0.807 134 L CB 0.502 42.430 42.059 -0.218 0.000 1.293 134 L HN -0.141 nan 8.230 nan 0.000 0.451 135 F N 1.144 121.006 119.950 -0.147 0.000 2.602 135 F HA 0.071 4.599 4.527 0.000 0.000 0.367 135 F C -1.207 174.540 175.800 -0.089 0.000 1.126 135 F CA -1.321 56.601 58.000 -0.131 0.000 1.321 135 F CB -0.298 38.589 39.000 -0.189 0.000 1.094 135 F HN 0.310 nan 8.300 nan 0.000 0.594 136 P HA -0.224 nan 4.420 nan 0.000 0.216 136 P C 1.218 178.552 177.300 0.057 0.000 1.150 136 P CA 1.788 64.932 63.100 0.073 0.000 0.843 136 P CB -0.016 31.718 31.700 0.056 0.000 0.787 137 E N -0.463 119.771 120.200 0.056 0.000 2.502 137 E HA 0.004 4.354 4.350 0.000 0.000 0.194 137 E C 0.260 176.885 176.600 0.042 0.000 1.062 137 E CA 0.184 56.607 56.400 0.039 0.000 0.867 137 E CB -0.647 29.069 29.700 0.026 0.000 0.888 137 E HN 0.019 nan 8.360 nan 0.000 0.510 138 V N 2.361 122.310 119.914 0.058 0.000 2.694 138 V HA -0.080 4.040 4.120 0.000 0.000 0.306 138 V C 0.458 176.586 176.094 0.058 0.000 1.054 138 V CA 0.660 62.992 62.300 0.053 0.000 1.161 138 V CB 0.538 32.385 31.823 0.040 0.000 0.916 138 V HN 0.248 nan 8.190 nan 0.000 0.490 139 Q N 3.754 123.603 119.800 0.082 0.000 2.309 139 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 139 Q C -0.488 175.673 176.000 0.268 0.000 1.008 139 Q CA -0.702 55.214 55.803 0.187 0.000 0.853 139 Q CB 2.638 31.550 28.738 0.289 0.000 1.314 139 Q HN 0.607 nan 8.270 nan 0.000 0.448 143 V N 0.677 120.681 119.914 0.149 0.000 2.594 143 V HA -0.171 3.949 4.120 0.000 0.000 0.253 143 V C 1.927 178.043 176.094 0.037 0.000 1.069 143 V CA 2.151 64.509 62.300 0.097 0.000 1.082 143 V CB -0.628 31.288 31.823 0.154 0.000 0.680 143 V HN 0.576 nan 8.190 nan 0.000 0.469 144 K N -0.600 119.811 120.400 0.018 0.000 2.148 144 K HA -0.117 4.204 4.320 0.000 0.000 0.204 144 K C 2.133 178.686 176.600 -0.078 0.000 1.050 144 K CA 1.393 57.668 56.287 -0.019 0.000 0.942 144 K CB -0.134 32.361 32.500 -0.008 0.000 0.724 144 K HN 0.431 nan 8.250 nan 0.000 0.446 145 E N 0.310 120.457 120.200 -0.090 0.000 2.072 145 E HA -0.191 4.159 4.350 0.000 0.000 0.191 145 E C 1.851 178.290 176.600 -0.267 0.000 0.985 145 E CA 1.015 57.323 56.400 -0.154 0.000 0.801 145 E CB -0.321 29.302 29.700 -0.129 0.000 0.750 145 E HN 0.364 nan 8.360 nan 0.000 0.452 146 Y N 1.636 121.647 120.300 -0.483 0.000 2.097 146 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 146 Y C 2.206 177.901 175.900 -0.342 0.000 1.152 146 Y CA 1.610 59.307 58.100 -0.672 0.000 1.136 146 Y CB -0.604 37.121 38.460 -1.225 0.000 0.975 146 Y HN -0.067 nan 8.280 nan 0.000 0.498 147 L N -0.091 120.856 121.223 -0.461 0.000 2.012 147 L HA -0.293 4.047 4.340 0.000 0.000 0.210 147 L C 2.640 179.303 176.870 -0.346 0.000 1.073 147 L CA 1.931 56.519 54.840 -0.421 0.000 0.748 147 L CB -0.805 41.175 42.059 -0.133 0.000 0.891 147 L HN -0.000 nan 8.230 nan 0.000 0.431 148 K N -0.375 119.877 120.400 -0.248 0.000 2.020 148 K HA -0.217 4.103 4.320 0.000 0.000 0.212 148 K C 1.870 178.342 176.600 -0.214 0.000 1.050 148 K CA 1.637 57.811 56.287 -0.188 0.000 0.929 148 K CB -1.021 31.394 32.500 -0.141 0.000 0.714 148 K HN 0.487 nan 8.250 nan 0.000 0.443 149 N N 0.349 118.887 118.700 -0.270 0.000 2.084 149 N HA -0.149 4.591 4.740 0.000 0.000 0.190 149 N C 1.856 177.215 175.510 -0.252 0.000 1.030 149 N CA 1.807 54.715 53.050 -0.235 0.000 0.849 149 N CB -0.310 38.030 38.487 -0.246 0.000 1.012 149 N HN 0.307 nan 8.380 nan 0.000 0.423 150 A N 1.641 124.201 122.820 -0.432 0.000 1.908 150 A HA -0.086 4.234 4.320 0.000 0.000 0.218 150 A C 2.500 179.956 177.584 -0.214 0.000 1.181 150 A CA 1.011 52.823 52.037 -0.375 0.000 0.627 150 A CB -0.816 17.780 19.000 -0.672 0.000 0.818 150 A HN 0.370 nan 8.150 nan 0.000 0.445 151 L N -0.797 120.299 121.223 -0.211 0.000 2.191 151 L HA -0.167 4.173 4.340 0.000 0.000 0.212 151 L C 2.231 179.046 176.870 -0.092 0.000 1.103 151 L CA 1.329 56.094 54.840 -0.126 0.000 0.769 151 L CB -0.434 41.556 42.059 -0.115 0.000 0.908 151 L HN 0.480 nan 8.230 nan 0.000 0.438 152 E N -0.976 119.165 120.200 -0.098 0.000 2.435 152 E HA 0.029 4.379 4.350 0.000 0.000 0.195 152 E C 0.661 177.229 176.600 -0.052 0.000 1.029 152 E CA -0.145 56.215 56.400 -0.067 0.000 0.865 152 E CB 0.312 29.972 29.700 -0.066 0.000 0.833 152 E HN 0.288 nan 8.360 nan 0.000 0.510 153 S N 0.651 116.315 115.700 -0.059 0.000 2.652 153 S HA 0.080 4.551 4.470 0.000 0.000 0.270 153 S C 0.527 175.113 174.600 -0.023 0.000 1.243 153 S CA -0.603 57.576 58.200 -0.035 0.000 0.999 153 S CB 0.864 64.044 63.200 -0.032 0.000 0.973 153 S HN 0.130 nan 8.310 nan 0.000 0.544 154 D N -0.156 120.238 120.400 -0.010 0.000 2.355 154 D HA 0.148 4.788 4.640 0.000 0.000 0.206 154 D C -0.221 176.082 176.300 0.005 0.000 1.010 154 D CA 0.389 54.387 54.000 -0.004 0.000 0.875 154 D CB 0.309 41.108 40.800 -0.002 0.000 0.966 154 D HN 0.128 nan 8.370 nan 0.000 0.512 155 L N 1.222 122.452 121.223 0.011 0.000 2.438 155 L HA 0.322 4.662 4.340 0.000 0.000 0.270 155 L C -1.770 175.123 176.870 0.038 0.000 0.972 155 L CA -0.434 54.421 54.840 0.025 0.000 0.831 155 L CB 2.106 44.180 42.059 0.026 0.000 1.273 155 L HN -0.278 nan 8.230 nan 0.000 0.405 156 Q N 5.715 125.548 119.800 0.054 0.000 2.292 156 Q HA 0.789 5.130 4.340 0.000 0.000 0.270 156 Q C -1.485 174.589 176.000 0.122 0.000 1.024 156 Q CA -0.316 55.539 55.803 0.087 0.000 0.768 156 Q CB 2.605 31.384 28.738 0.069 0.000 1.250 156 Q HN 0.618 nan 8.270 nan 0.000 0.447 157 L N 1.697 123.014 121.223 0.158 0.000 2.350 157 L HA 0.667 5.007 4.340 0.000 0.000 0.260 157 L C -1.247 175.777 176.870 0.256 0.000 1.015 157 L CA -1.107 53.841 54.840 0.180 0.000 0.821 157 L CB 1.693 43.829 42.059 0.130 0.000 1.370 157 L HN 0.535 nan 8.230 nan 0.000 0.416 158 F N 2.579 122.593 119.950 0.107 0.000 2.427 158 F HA 0.681 5.208 4.527 0.000 0.000 0.348 158 F C -0.611 175.249 175.800 0.101 0.000 1.125 158 F CA -0.350 57.716 58.000 0.109 0.000 0.989 158 F CB 0.825 39.865 39.000 0.068 0.000 1.165 158 F HN 0.182 nan 8.300 nan 0.000 0.442 159 I N 0.000 120.503 120.570 -0.112 0.000 2.984 159 I HA 0.000 4.170 4.170 0.000 0.000 0.288 159 I CA 0.000 61.307 61.300 0.012 0.000 1.566 159 I CB 0.000 38.019 38.000 0.031 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494