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 2f3m_1_B DATA FIRST_RESID 0 DATA SEQUENCE MPMILGYWDI RGLAHAIRLL LEYTDSSYEE KKYTMGDAPD YDRSQWLNEK DATA SEQUENCE FKLGLDFPNL PYLIDGAHKI TQSNAILcYI ARKHNLcGET EEEKIRVDIL DATA SEQUENCE ENQTMDNHMQ LGMICYNPEF EKLKPKYLEE LPEKLKLYSE FLGKRPWFAG DATA SEQUENCE NKITFVDFLV YDVLDLHRIF EPKCLDAFPN LKDFISRFEG LEKISAYMKS DATA SEQUENCE SRFLPRPVFS KMAVWGNK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.335 176.300 0.058 0.000 1.140 0 M CA 0.000 55.327 55.300 0.045 0.000 0.988 0 M CB 0.000 32.630 32.600 0.050 0.000 1.302 1 P HA 0.481 nan 4.420 nan 0.000 0.274 1 P C -0.630 176.739 177.300 0.114 0.000 1.237 1 P CA -0.487 62.661 63.100 0.082 0.000 0.793 1 P CB 0.694 32.428 31.700 0.057 0.000 0.977 2 M N 1.128 120.822 119.600 0.157 0.000 2.242 2 M HA 0.234 4.717 4.480 0.004 0.000 0.344 2 M C 0.193 176.598 176.300 0.175 0.000 1.140 2 M CA -0.372 55.024 55.300 0.160 0.000 1.160 2 M CB 0.368 33.063 32.600 0.158 0.000 1.491 2 M HN 0.143 nan 8.290 nan 0.000 0.459 3 I N 3.720 124.381 120.570 0.152 0.000 2.336 3 I HA 0.331 4.504 4.170 0.004 0.000 0.292 3 I C -0.575 175.596 176.117 0.091 0.000 0.991 3 I CA -0.785 60.607 61.300 0.152 0.000 1.227 3 I CB 0.667 38.784 38.000 0.195 0.000 1.366 3 I HN 0.522 nan 8.210 nan 0.000 0.466 4 L N 6.232 127.461 121.223 0.011 0.000 2.280 4 L HA 0.777 5.119 4.340 0.004 0.000 0.287 4 L C 0.221 176.921 176.870 -0.284 0.000 1.023 4 L CA 0.179 54.928 54.840 -0.152 0.000 0.819 4 L CB 1.266 43.226 42.059 -0.165 0.000 1.212 4 L HN 0.686 nan 8.230 nan 0.000 0.420 5 G N 3.621 111.962 108.800 -0.765 0.000 2.343 5 G HA2 0.524 4.487 3.960 0.004 0.000 0.319 5 G HA3 0.524 4.487 3.960 0.004 0.000 0.319 5 G C -1.855 172.764 174.900 -0.469 0.000 1.126 5 G CA -0.154 44.430 45.100 -0.860 0.000 0.889 5 G HN 0.593 nan 8.290 nan 0.000 0.457 6 Y N 0.281 120.371 120.300 -0.351 0.000 2.732 6 Y HA 0.384 4.937 4.550 0.005 0.000 0.342 6 Y C -1.013 174.779 175.900 -0.179 0.000 1.203 6 Y CA -2.035 55.852 58.100 -0.356 0.000 1.092 6 Y CB 0.665 39.006 38.460 -0.199 0.000 1.345 6 Y HN 0.704 nan 8.280 nan 0.000 0.458 7 W N 3.293 124.182 121.300 -0.686 0.000 2.160 7 W HA 0.112 4.771 4.660 -0.003 0.000 0.352 7 W C 0.794 177.208 176.519 -0.175 0.000 1.288 7 W CA 0.230 57.330 57.345 -0.408 0.000 1.279 7 W CB 0.552 29.669 29.460 -0.572 0.000 1.181 7 W HN 0.534 nan 8.180 nan 0.000 0.593 8 D N 2.357 122.891 120.400 0.222 0.000 2.948 8 D HA 0.048 4.690 4.640 0.004 0.000 0.241 8 D C -0.022 176.347 176.300 0.116 0.000 1.198 8 D CA 0.252 54.338 54.000 0.144 0.000 0.926 8 D CB -1.151 39.719 40.800 0.117 0.000 1.151 8 D HN 0.410 nan 8.370 nan 0.000 0.441 9 I N -5.116 115.542 120.570 0.147 0.000 3.466 9 I HA 0.479 4.652 4.170 0.004 0.000 0.311 9 I C 1.035 177.286 176.117 0.223 0.000 1.155 9 I CA -1.554 59.818 61.300 0.120 0.000 0.959 9 I CB 2.247 40.294 38.000 0.079 0.000 1.332 9 I HN -0.200 nan 8.210 nan 0.000 0.483 10 R N 1.197 121.771 120.500 0.124 0.000 2.065 10 R HA 0.179 4.521 4.340 0.004 0.000 0.224 10 R C 1.444 177.913 176.300 0.283 0.000 1.161 10 R CA 1.829 58.004 56.100 0.125 0.000 0.923 10 R CB -1.036 29.180 30.300 -0.141 0.000 0.822 10 R HN 1.083 nan 8.270 nan 0.000 0.437 11 G N 0.708 109.652 108.800 0.241 0.000 2.661 11 G HA2 -0.371 3.591 3.960 0.004 0.000 0.327 11 G HA3 -0.371 3.591 3.960 0.004 0.000 0.327 11 G C 0.613 175.665 174.900 0.253 0.000 1.320 11 G CA 0.755 46.105 45.100 0.416 0.000 0.997 11 G HN 0.397 nan 8.290 nan 0.000 0.543 12 L N 1.548 122.829 121.223 0.096 0.000 2.591 12 L HA 0.366 4.709 4.340 0.004 0.000 0.228 12 L C 2.853 179.511 176.870 -0.353 0.000 1.133 12 L CA 0.863 55.590 54.840 -0.189 0.000 0.880 12 L CB -0.193 41.761 42.059 -0.174 0.000 1.033 12 L HN 0.640 nan 8.230 nan 0.000 0.450 13 A N -1.635 120.910 122.820 -0.458 0.000 2.169 13 A HA -0.086 4.237 4.320 0.004 0.000 0.210 13 A C 1.875 179.432 177.584 -0.045 0.000 1.168 13 A CA 0.203 52.015 52.037 -0.374 0.000 0.813 13 A CB -0.330 18.390 19.000 -0.468 0.000 0.861 13 A HN 0.343 nan 8.150 nan 0.000 0.481 14 H N 0.863 119.924 119.070 -0.014 0.000 2.289 14 H HA -0.135 4.421 4.556 0.001 0.000 0.296 14 H C 2.287 177.727 175.328 0.187 0.000 1.091 14 H CA 2.290 58.412 56.048 0.123 0.000 1.274 14 H CB -0.173 29.676 29.762 0.145 0.000 1.364 14 H HN 0.411 nan 8.280 nan 0.000 0.490 15 A N 0.218 123.152 122.820 0.189 0.000 1.908 15 A HA -0.140 4.182 4.320 0.004 0.000 0.218 15 A C 2.625 180.265 177.584 0.093 0.000 1.181 15 A CA 1.770 53.938 52.037 0.218 0.000 0.627 15 A CB -0.845 18.286 19.000 0.219 0.000 0.818 15 A HN 0.488 nan 8.150 nan 0.000 0.445 16 I N -0.835 119.717 120.570 -0.029 0.000 2.179 16 I HA -0.295 3.877 4.170 0.004 0.000 0.242 16 I C 2.790 178.798 176.117 -0.182 0.000 1.088 16 I CA 1.551 62.770 61.300 -0.135 0.000 1.357 16 I CB -0.385 37.506 38.000 -0.182 0.000 1.051 16 I HN 0.290 nan 8.210 nan 0.000 0.409 17 R N 0.712 121.127 120.500 -0.142 0.000 2.082 17 R HA -0.178 4.165 4.340 0.004 0.000 0.234 17 R C 2.363 178.528 176.300 -0.225 0.000 1.136 17 R CA 1.519 57.515 56.100 -0.173 0.000 0.935 17 R CB -0.784 29.536 30.300 0.032 0.000 0.842 17 R HN 0.273 nan 8.270 nan 0.000 0.430 18 L N 0.565 121.746 121.223 -0.070 0.000 2.021 18 L HA -0.258 4.085 4.340 0.004 0.000 0.215 18 L C 2.525 179.501 176.870 0.176 0.000 1.074 18 L CA 1.085 55.978 54.840 0.088 0.000 0.760 18 L CB -0.557 41.752 42.059 0.418 0.000 0.889 18 L HN 0.198 nan 8.230 nan 0.000 0.433 19 L N -0.495 120.717 121.223 -0.019 0.000 2.017 19 L HA -0.199 4.144 4.340 0.004 0.000 0.208 19 L C 2.359 179.086 176.870 -0.239 0.000 1.073 19 L CA 1.619 56.189 54.840 -0.449 0.000 0.745 19 L CB -0.406 41.258 42.059 -0.658 0.000 0.894 19 L HN 0.091 nan 8.230 nan 0.000 0.432 20 L N -0.567 120.503 121.223 -0.257 0.000 2.013 20 L HA -0.248 4.095 4.340 0.004 0.000 0.212 20 L C 2.682 179.480 176.870 -0.120 0.000 1.073 20 L CA 1.494 56.180 54.840 -0.256 0.000 0.753 20 L CB -0.715 41.010 42.059 -0.557 0.000 0.890 20 L HN 0.344 nan 8.230 nan 0.000 0.432 21 E N -0.834 119.277 120.200 -0.148 0.000 2.072 21 E HA -0.252 4.101 4.350 0.004 0.000 0.191 21 E C 2.011 178.568 176.600 -0.073 0.000 0.985 21 E CA 1.321 57.642 56.400 -0.132 0.000 0.801 21 E CB -0.415 29.039 29.700 -0.410 0.000 0.750 21 E HN 0.518 nan 8.360 nan 0.000 0.452 22 Y N 2.362 122.578 120.300 -0.140 0.000 2.224 22 Y HA -0.198 4.356 4.550 0.006 0.000 0.289 22 Y C 2.312 178.105 175.900 -0.178 0.000 1.146 22 Y CA 2.206 60.244 58.100 -0.104 0.000 1.182 22 Y CB -0.277 38.225 38.460 0.069 0.000 0.983 22 Y HN 0.048 nan 8.280 nan 0.000 0.524 23 T N -3.169 111.226 114.554 -0.265 0.000 3.088 23 T HA 0.022 4.375 4.350 0.004 0.000 0.259 23 T C 0.460 174.915 174.700 -0.407 0.000 1.122 23 T CA 0.679 62.447 62.100 -0.552 0.000 1.095 23 T CB -0.230 68.130 68.868 -0.847 0.000 0.930 23 T HN 0.329 nan 8.240 nan 0.000 0.508 24 D N 1.288 121.552 120.400 -0.227 0.000 2.739 24 D HA -0.119 4.524 4.640 0.004 0.000 0.240 24 D C -0.865 175.412 176.300 -0.039 0.000 1.114 24 D CA 0.357 54.287 54.000 -0.117 0.000 0.695 24 D CB -1.517 39.205 40.800 -0.130 0.000 1.078 24 D HN 0.583 nan 8.370 nan 0.000 0.434 25 S N -0.300 115.408 115.700 0.013 0.000 2.525 25 S HA 0.422 4.894 4.470 0.004 0.000 0.278 25 S C 0.319 175.030 174.600 0.185 0.000 1.234 25 S CA -0.653 57.608 58.200 0.102 0.000 1.058 25 S CB 2.057 65.315 63.200 0.097 0.000 0.983 25 S HN 0.243 nan 8.310 nan 0.000 0.495 26 S N 2.735 118.508 115.700 0.122 0.000 2.488 26 S HA 0.437 4.909 4.470 0.004 0.000 0.278 26 S C -0.735 173.968 174.600 0.172 0.000 1.259 26 S CA -0.368 57.879 58.200 0.078 0.000 1.061 26 S CB -0.734 62.494 63.200 0.046 0.000 0.910 26 S HN 0.715 nan 8.310 nan 0.000 0.491 27 Y N 1.703 122.012 120.300 0.015 0.000 2.662 27 Y HA 0.624 5.180 4.550 0.009 0.000 0.334 27 Y C -1.376 174.537 175.900 0.022 0.000 1.185 27 Y CA -1.163 56.950 58.100 0.020 0.000 1.074 27 Y CB 0.677 39.145 38.460 0.012 0.000 1.330 27 Y HN 0.598 nan 8.280 nan 0.000 0.458 28 E N 1.268 121.594 120.200 0.209 0.000 2.343 28 E HA 0.496 4.848 4.350 0.004 0.000 0.270 28 E C -1.599 175.153 176.600 0.254 0.000 0.895 28 E CA -1.132 55.346 56.400 0.131 0.000 0.767 28 E CB 3.066 32.794 29.700 0.047 0.000 1.248 28 E HN 0.740 nan 8.360 nan 0.000 0.440 29 E N 1.187 121.499 120.200 0.187 0.000 2.191 29 E HA 0.222 4.575 4.350 0.004 0.000 0.278 29 E C -0.854 175.764 176.600 0.029 0.000 0.972 29 E CA -0.966 55.507 56.400 0.123 0.000 0.804 29 E CB 1.725 31.512 29.700 0.146 0.000 1.110 29 E HN 0.240 nan 8.360 nan 0.000 0.394 30 K N 3.619 123.998 120.400 -0.035 0.000 2.300 30 K HA 0.137 4.460 4.320 0.004 0.000 0.264 30 K C -0.935 175.504 176.600 -0.268 0.000 1.083 30 K CA -0.318 55.884 56.287 -0.142 0.000 0.958 30 K CB 0.165 32.610 32.500 -0.092 0.000 1.318 30 K HN 0.209 nan 8.250 nan 0.000 0.448 31 K N 3.501 123.772 120.400 -0.214 0.000 2.205 31 K HA 0.228 4.550 4.320 0.004 0.000 0.279 31 K C -0.820 175.630 176.600 -0.251 0.000 1.027 31 K CA -0.571 55.632 56.287 -0.140 0.000 0.932 31 K CB 0.844 33.339 32.500 -0.007 0.000 1.032 31 K HN 0.366 nan 8.250 nan 0.000 0.466 32 Y N 0.517 120.818 120.300 0.001 0.000 2.352 32 Y HA 0.215 4.768 4.550 0.005 0.000 0.339 32 Y C 0.335 176.418 175.900 0.304 0.000 0.992 32 Y CA -0.717 57.434 58.100 0.084 0.000 1.100 32 Y CB 2.085 40.441 38.460 -0.173 0.000 1.192 32 Y HN 0.485 nan 8.280 nan 0.000 0.458 33 T N 4.481 119.295 114.554 0.433 0.000 2.907 33 T HA 0.448 4.801 4.350 0.004 0.000 0.284 33 T C -0.471 174.459 174.700 0.383 0.000 1.004 33 T CA -0.710 61.597 62.100 0.345 0.000 1.063 33 T CB 0.976 69.962 68.868 0.197 0.000 0.992 33 T HN 0.551 nan 8.240 nan 0.000 0.483 34 M N 1.979 121.685 119.600 0.178 0.000 2.364 34 M HA 0.570 5.052 4.480 0.004 0.000 0.334 34 M C 0.579 176.917 176.300 0.063 0.000 1.107 34 M CA -0.557 54.757 55.300 0.024 0.000 0.988 34 M CB 1.122 33.527 32.600 -0.325 0.000 1.673 34 M HN 0.812 nan 8.290 nan 0.000 0.441 35 G N 2.454 111.307 108.800 0.088 0.000 2.683 35 G HA2 0.166 4.129 3.960 0.004 0.000 0.260 35 G HA3 0.166 4.129 3.960 0.004 0.000 0.260 35 G C -0.580 174.360 174.900 0.067 0.000 1.238 35 G CA -0.496 44.645 45.100 0.069 0.000 0.934 35 G HN 0.732 nan 8.290 nan 0.000 0.534 36 D N -0.504 119.886 120.400 -0.016 0.000 2.432 36 D HA 0.484 5.127 4.640 0.004 0.000 0.258 36 D C 0.878 176.945 176.300 -0.388 0.000 1.146 36 D CA 0.066 54.011 54.000 -0.092 0.000 1.015 36 D CB 1.161 41.919 40.800 -0.070 0.000 1.107 36 D HN 0.528 nan 8.370 nan 0.000 0.529 37 A N 0.909 123.385 122.820 -0.573 0.000 2.507 37 A HA 0.244 4.567 4.320 0.004 0.000 0.235 37 A C -1.449 175.903 177.584 -0.387 0.000 1.070 37 A CA -0.400 51.169 52.037 -0.780 0.000 0.768 37 A CB -0.163 18.561 19.000 -0.459 0.000 1.011 37 A HN 0.444 nan 8.150 nan 0.000 0.502 38 P HA 0.140 nan 4.420 nan 0.000 0.267 38 P C -0.260 176.856 177.300 -0.307 0.000 1.289 38 P CA 0.530 63.422 63.100 -0.347 0.000 0.866 38 P CB 0.271 31.881 31.700 -0.150 0.000 1.309 39 D N -1.180 119.072 120.400 -0.247 0.000 2.216 39 D HA -0.061 4.582 4.640 0.004 0.000 0.208 39 D C -0.247 176.068 176.300 0.026 0.000 0.960 39 D CA 0.246 54.202 54.000 -0.074 0.000 0.861 39 D CB -0.794 39.989 40.800 -0.028 0.000 0.985 39 D HN -0.074 nan 8.370 nan 0.000 0.493 40 Y N 0.922 121.215 120.300 -0.013 0.000 3.027 40 Y HA -0.225 4.330 4.550 0.008 0.000 0.195 40 Y C 0.014 175.902 175.900 -0.018 0.000 1.381 40 Y CA -0.352 57.726 58.100 -0.037 0.000 1.015 40 Y CB -2.454 35.970 38.460 -0.060 0.000 1.329 40 Y HN 0.050 nan 8.280 nan 0.000 0.462 41 D N 1.244 121.709 120.400 0.109 0.000 2.525 41 D HA 0.116 4.759 4.640 0.004 0.000 0.235 41 D C 0.905 177.302 176.300 0.163 0.000 1.137 41 D CA 0.364 54.435 54.000 0.117 0.000 0.868 41 D CB 0.659 41.514 40.800 0.092 0.000 1.180 41 D HN 0.452 nan 8.370 nan 0.000 0.465 42 R N 1.949 122.578 120.500 0.214 0.000 2.600 42 R HA 0.102 4.445 4.340 0.004 0.000 0.392 42 R C 1.373 177.888 176.300 0.357 0.000 1.032 42 R CA 0.036 56.361 56.100 0.374 0.000 1.139 42 R CB 0.025 30.596 30.300 0.451 0.000 1.400 42 R HN 0.410 nan 8.270 nan 0.000 0.566 43 S N 0.691 116.530 115.700 0.232 0.000 2.423 43 S HA -0.246 4.226 4.470 0.004 0.000 0.231 43 S C 1.968 176.682 174.600 0.190 0.000 1.014 43 S CA 0.886 59.184 58.200 0.163 0.000 0.965 43 S CB -0.016 63.255 63.200 0.119 0.000 0.785 43 S HN 0.363 nan 8.310 nan 0.000 0.495 44 Q N 0.082 120.049 119.800 0.279 0.000 2.135 44 Q HA -0.133 4.210 4.340 0.004 0.000 0.204 44 Q C 1.873 178.129 176.000 0.426 0.000 0.981 44 Q CA 1.659 57.665 55.803 0.338 0.000 0.856 44 Q CB -0.235 28.736 28.738 0.389 0.000 0.902 44 Q HN 0.917 nan 8.270 nan 0.000 0.425 45 W N -0.098 121.275 121.300 0.122 0.000 2.525 45 W HA -0.032 4.631 4.660 0.005 0.000 0.288 45 W C 1.098 177.532 176.519 -0.143 0.000 1.200 45 W CA 0.213 57.372 57.345 -0.310 0.000 1.349 45 W CB -0.022 29.004 29.460 -0.722 0.000 1.102 45 W HN 0.116 nan 8.180 nan 0.000 0.558 46 L N 1.699 122.752 121.223 -0.283 0.000 2.141 46 L HA -0.233 4.110 4.340 0.004 0.000 0.209 46 L C 2.019 178.769 176.870 -0.199 0.000 1.094 46 L CA 1.080 55.703 54.840 -0.362 0.000 0.763 46 L CB -0.970 41.040 42.059 -0.082 0.000 0.908 46 L HN -0.027 nan 8.230 nan 0.000 0.437 47 N N -0.101 118.557 118.700 -0.070 0.000 2.443 47 N HA -0.188 4.555 4.740 0.004 0.000 0.184 47 N C 1.471 176.956 175.510 -0.042 0.000 1.037 47 N CA 1.078 54.118 53.050 -0.017 0.000 0.896 47 N CB 0.093 38.608 38.487 0.046 0.000 0.959 47 N HN 0.481 nan 8.380 nan 0.000 0.442 48 E N -0.598 119.520 120.200 -0.136 0.000 2.508 48 E HA 0.092 4.445 4.350 0.004 0.000 0.217 48 E C 1.412 177.816 176.600 -0.328 0.000 0.896 48 E CA -0.154 56.186 56.400 -0.100 0.000 1.118 48 E CB 0.508 30.278 29.700 0.117 0.000 1.133 48 E HN 0.087 nan 8.360 nan 0.000 0.526 49 K N 0.238 120.170 120.400 -0.779 0.000 2.107 49 K HA -0.175 4.148 4.320 0.004 0.000 0.211 49 K C 0.841 176.945 176.600 -0.827 0.000 1.049 49 K CA 1.628 57.121 56.287 -1.323 0.000 0.927 49 K CB -0.080 31.446 32.500 -1.623 0.000 0.714 49 K HN 0.069 nan 8.250 nan 0.000 0.452 50 F N 0.064 119.818 119.950 -0.327 0.000 2.664 50 F HA 0.187 4.718 4.527 0.007 0.000 0.303 50 F C 0.450 176.157 175.800 -0.155 0.000 1.092 50 F CA 0.046 57.923 58.000 -0.205 0.000 1.305 50 F CB 0.650 39.549 39.000 -0.168 0.000 1.054 50 F HN -0.159 nan 8.300 nan 0.000 0.565 51 K N 0.434 120.811 120.400 -0.038 0.000 2.832 51 K HA 0.360 4.683 4.320 0.004 0.000 0.211 51 K C 0.449 177.010 176.600 -0.064 0.000 1.112 51 K CA 0.128 56.397 56.287 -0.030 0.000 1.108 51 K CB 0.290 32.783 32.500 -0.013 0.000 0.899 51 K HN 0.298 nan 8.250 nan 0.000 0.464 52 L N -0.252 120.903 121.223 -0.114 0.000 3.016 52 L HA 0.249 4.591 4.340 0.004 0.000 0.267 52 L C 0.798 177.587 176.870 -0.135 0.000 1.182 52 L CA -0.228 54.526 54.840 -0.143 0.000 0.997 52 L CB 0.935 42.839 42.059 -0.259 0.000 1.354 52 L HN 0.475 nan 8.230 nan 0.000 0.569 53 G N 1.369 110.108 108.800 -0.103 0.000 2.249 53 G HA2 -0.280 3.682 3.960 0.004 0.000 0.273 53 G HA3 -0.280 3.682 3.960 0.004 0.000 0.273 53 G C 0.095 174.931 174.900 -0.107 0.000 1.036 53 G CA 0.134 45.180 45.100 -0.090 0.000 0.824 53 G HN 0.253 nan 8.290 nan 0.000 0.504 54 L N -0.269 120.875 121.223 -0.133 0.000 2.350 54 L HA 0.369 4.712 4.340 0.004 0.000 0.275 54 L C 1.177 177.972 176.870 -0.126 0.000 1.099 54 L CA -0.896 53.873 54.840 -0.118 0.000 0.808 54 L CB 0.766 42.746 42.059 -0.133 0.000 1.149 54 L HN 0.009 nan 8.230 nan 0.000 0.442 55 D N 1.682 122.012 120.400 -0.117 0.000 2.162 55 D HA -0.030 4.612 4.640 0.004 0.000 0.203 55 D C 0.090 176.064 176.300 -0.545 0.000 0.967 55 D CA 1.748 55.574 54.000 -0.289 0.000 0.840 55 D CB 0.291 40.968 40.800 -0.204 0.000 0.972 55 D HN 0.282 nan 8.370 nan 0.000 0.482 56 F N 0.744 120.687 119.950 -0.011 0.000 2.531 56 F HA 0.303 4.849 4.527 0.030 0.000 0.333 56 F C -2.316 173.477 175.800 -0.012 0.000 1.292 56 F CA -2.138 55.862 58.000 0.000 0.000 1.184 56 F CB 1.313 40.321 39.000 0.015 0.000 1.426 56 F HN -0.360 nan 8.300 nan 0.000 0.559 57 P HA -0.068 nan 4.420 nan 0.000 0.257 57 P C -0.181 177.204 177.300 0.142 0.000 1.153 57 P CA 0.826 63.898 63.100 -0.046 0.000 0.762 57 P CB 0.401 31.822 31.700 -0.465 0.000 0.743 58 N N 2.287 121.145 118.700 0.264 0.000 3.116 58 N HA 0.460 5.203 4.740 0.004 0.000 0.244 58 N C -1.873 173.654 175.510 0.029 0.000 1.485 58 N CA -0.501 52.678 53.050 0.215 0.000 0.884 58 N CB 1.082 39.654 38.487 0.141 0.000 1.415 58 N HN 0.074 nan 8.380 nan 0.000 0.524 59 L N 1.812 122.940 121.223 -0.158 0.000 2.386 59 L HA 0.580 4.923 4.340 0.004 0.000 0.271 59 L C -2.107 174.777 176.870 0.022 0.000 0.993 59 L CA -1.553 53.125 54.840 -0.269 0.000 0.819 59 L CB 2.465 44.060 42.059 -0.773 0.000 1.294 59 L HN 0.431 nan 8.230 nan 0.000 0.414 60 P HA 0.233 nan 4.420 nan 0.000 0.276 60 P C -1.726 175.520 177.300 -0.089 0.000 1.261 60 P CA -0.153 62.855 63.100 -0.154 0.000 0.800 60 P CB 0.798 32.281 31.700 -0.362 0.000 1.066 61 Y N -1.067 119.177 120.300 -0.094 0.000 2.553 61 Y HA 0.748 5.298 4.550 0.000 0.000 0.347 61 Y C -1.687 174.182 175.900 -0.052 0.000 1.019 61 Y CA -1.821 56.242 58.100 -0.061 0.000 1.032 61 Y CB 0.955 39.403 38.460 -0.021 0.000 1.284 61 Y HN 0.226 nan 8.280 nan 0.000 0.466 62 L N 3.591 124.922 121.223 0.179 0.000 2.362 62 L HA 0.697 5.040 4.340 0.004 0.000 0.275 62 L C -1.508 175.453 176.870 0.153 0.000 0.998 62 L CA -0.706 54.196 54.840 0.105 0.000 0.820 62 L CB 1.396 43.442 42.059 -0.021 0.000 1.270 62 L HN 0.774 nan 8.230 nan 0.000 0.415 63 I N 4.015 124.698 120.570 0.188 0.000 2.389 63 I HA 0.351 4.524 4.170 0.004 0.000 0.288 63 I C -1.122 175.061 176.117 0.110 0.000 0.999 63 I CA -0.370 61.008 61.300 0.130 0.000 1.129 63 I CB 1.762 39.853 38.000 0.152 0.000 1.288 63 I HN 0.558 nan 8.210 nan 0.000 0.444 64 D N 5.534 125.993 120.400 0.098 0.000 2.363 64 D HA 0.431 5.074 4.640 0.004 0.000 0.258 64 D C 0.566 176.958 176.300 0.154 0.000 1.259 64 D CA 0.474 54.562 54.000 0.148 0.000 0.921 64 D CB 0.845 41.779 40.800 0.223 0.000 1.201 64 D HN 0.772 nan 8.370 nan 0.000 0.524 65 G N 2.696 111.558 108.800 0.104 0.000 2.665 65 G HA2 -0.388 3.575 3.960 0.004 0.000 0.326 65 G HA3 -0.388 3.575 3.960 0.004 0.000 0.326 65 G C 1.356 176.271 174.900 0.025 0.000 1.231 65 G CA 1.065 46.206 45.100 0.068 0.000 0.992 65 G HN 1.012 nan 8.290 nan 0.000 0.549 66 A N -0.442 122.363 122.820 -0.024 0.000 1.968 66 A HA 0.249 4.571 4.320 0.004 0.000 0.217 66 A C 1.210 178.671 177.584 -0.206 0.000 1.169 66 A CA 1.853 53.801 52.037 -0.149 0.000 0.638 66 A CB -0.427 18.423 19.000 -0.251 0.000 0.812 66 A HN 0.827 nan 8.150 nan 0.000 0.446 67 H N 0.477 119.537 119.070 -0.017 0.000 2.878 67 H HA 0.392 4.951 4.556 0.004 0.000 0.290 67 H C -0.538 174.718 175.328 -0.119 0.000 1.065 67 H CA 0.381 56.379 56.048 -0.083 0.000 1.477 67 H CB 0.442 30.129 29.762 -0.124 0.000 1.484 67 H HN 0.223 nan 8.280 nan 0.000 0.504 68 K N 4.266 124.653 120.400 -0.021 0.000 2.425 68 K HA 0.418 4.741 4.320 0.004 0.000 0.259 68 K C -0.785 175.787 176.600 -0.048 0.000 0.978 68 K CA -0.228 56.036 56.287 -0.039 0.000 0.883 68 K CB 1.470 33.936 32.500 -0.056 0.000 1.110 68 K HN 0.437 nan 8.250 nan 0.000 0.436 69 I N 2.121 122.657 120.570 -0.056 0.000 2.474 69 I HA 0.343 4.515 4.170 0.004 0.000 0.294 69 I C 0.322 176.456 176.117 0.028 0.000 1.005 69 I CA -0.474 60.788 61.300 -0.064 0.000 1.113 69 I CB 2.167 40.040 38.000 -0.212 0.000 1.289 69 I HN 0.654 nan 8.210 nan 0.000 0.436 70 T N 1.325 115.908 114.554 0.048 0.000 2.883 70 T HA 0.578 4.931 4.350 0.004 0.000 0.284 70 T C -0.975 173.740 174.700 0.025 0.000 1.041 70 T CA -0.722 61.421 62.100 0.072 0.000 1.007 70 T CB 1.763 70.705 68.868 0.123 0.000 1.220 70 T HN 0.473 nan 8.240 nan 0.000 0.552 71 Q N 0.465 120.273 119.800 0.014 0.000 2.334 71 Q HA -0.136 4.206 4.340 0.004 0.000 0.295 71 Q C 1.220 177.195 176.000 -0.042 0.000 1.179 71 Q CA 0.701 56.493 55.803 -0.017 0.000 0.704 71 Q CB -1.661 27.061 28.738 -0.028 0.000 0.828 71 Q HN 1.257 nan 8.270 nan 0.000 0.317 72 S N 1.395 117.061 115.700 -0.057 0.000 2.381 72 S HA -0.273 4.200 4.470 0.004 0.000 0.230 72 S C 1.256 175.816 174.600 -0.067 0.000 1.052 72 S CA 1.839 59.987 58.200 -0.086 0.000 1.068 72 S CB 0.012 63.145 63.200 -0.112 0.000 0.918 72 S HN 0.605 nan 8.310 nan 0.000 0.448 73 N N 2.481 121.162 118.700 -0.032 0.000 2.223 73 N HA 0.090 4.833 4.740 0.004 0.000 0.185 73 N C 1.948 177.405 175.510 -0.088 0.000 1.016 73 N CA 1.410 54.454 53.050 -0.010 0.000 0.863 73 N CB -1.032 37.489 38.487 0.056 0.000 0.983 73 N HN 0.678 nan 8.380 nan 0.000 0.429 74 A N 1.009 123.788 122.820 -0.068 0.000 1.873 74 A HA -0.044 4.279 4.320 0.004 0.000 0.215 74 A C 2.279 179.812 177.584 -0.084 0.000 1.186 74 A CA 0.839 52.834 52.037 -0.070 0.000 0.616 74 A CB -0.620 18.355 19.000 -0.043 0.000 0.823 74 A HN 0.215 nan 8.150 nan 0.000 0.442 75 I N -0.333 120.184 120.570 -0.089 0.000 2.163 75 I HA -0.290 3.883 4.170 0.004 0.000 0.243 75 I C 2.448 178.498 176.117 -0.113 0.000 1.085 75 I CA 1.216 62.469 61.300 -0.079 0.000 1.347 75 I CB -0.459 37.482 38.000 -0.098 0.000 1.044 75 I HN 0.290 nan 8.210 nan 0.000 0.408 76 L N -0.137 120.960 121.223 -0.209 0.000 2.012 76 L HA -0.308 4.034 4.340 0.004 0.000 0.210 76 L C 2.780 179.239 176.870 -0.685 0.000 1.073 76 L CA 1.470 56.081 54.840 -0.382 0.000 0.748 76 L CB -0.545 41.319 42.059 -0.324 0.000 0.891 76 L HN 0.464 nan 8.230 nan 0.000 0.431 77 c N -1.253 116.897 118.600 -0.751 0.000 2.446 77 c HA -0.185 4.388 4.570 0.004 0.000 0.279 77 c C 2.789 176.707 174.090 -0.286 0.000 1.366 77 c CA 0.163 56.082 56.329 -0.684 0.000 1.763 77 c CB -0.714 41.523 42.510 -0.454 0.000 1.929 77 c HN 0.592 nan 8.230 nan 0.000 0.509 78 Y N 1.373 121.505 120.300 -0.279 0.000 2.145 78 Y HA -0.096 4.454 4.550 0.001 0.000 0.286 78 Y C 2.014 177.810 175.900 -0.173 0.000 1.145 78 Y CA 2.026 60.009 58.100 -0.194 0.000 1.148 78 Y CB -0.414 37.949 38.460 -0.160 0.000 0.981 78 Y HN 0.311 nan 8.280 nan 0.000 0.507 79 I N 0.207 120.692 120.570 -0.143 0.000 2.163 79 I HA -0.301 3.871 4.170 0.004 0.000 0.240 79 I C 2.727 178.761 176.117 -0.137 0.000 1.081 79 I CA 1.237 62.434 61.300 -0.171 0.000 1.353 79 I CB -0.906 37.036 38.000 -0.097 0.000 1.054 79 I HN 0.324 nan 8.210 nan 0.000 0.407 80 A N 0.760 123.470 122.820 -0.183 0.000 1.948 80 A HA -0.260 4.063 4.320 0.004 0.000 0.220 80 A C 2.407 179.959 177.584 -0.054 0.000 1.177 80 A CA 1.742 53.726 52.037 -0.090 0.000 0.636 80 A CB -0.687 18.245 19.000 -0.113 0.000 0.815 80 A HN 0.337 nan 8.150 nan 0.000 0.449 81 R N -0.452 119.956 120.500 -0.153 0.000 2.081 81 R HA -0.107 4.236 4.340 0.004 0.000 0.235 81 R C 2.013 178.185 176.300 -0.212 0.000 1.131 81 R CA 1.587 57.593 56.100 -0.158 0.000 0.960 81 R CB -0.288 29.896 30.300 -0.193 0.000 0.856 81 R HN 0.523 nan 8.270 nan 0.000 0.436 82 K N -0.405 119.795 120.400 -0.334 0.000 2.362 82 K HA -0.137 4.185 4.320 0.004 0.000 0.202 82 K C 0.568 176.768 176.600 -0.667 0.000 1.045 82 K CA 0.982 56.966 56.287 -0.505 0.000 0.936 82 K CB -0.005 32.123 32.500 -0.621 0.000 0.747 82 K HN 0.454 nan 8.250 nan 0.000 0.467 83 H N -0.740 118.262 119.070 -0.113 0.000 2.777 83 H HA 0.146 4.704 4.556 0.003 0.000 0.244 83 H C -0.564 174.745 175.328 -0.030 0.000 1.185 83 H CA -0.352 55.656 56.048 -0.067 0.000 0.945 83 H CB 0.189 29.915 29.762 -0.060 0.000 1.994 83 H HN 0.160 nan 8.280 nan 0.000 0.638 84 N N 1.496 120.216 118.700 0.033 0.000 2.696 84 N HA -0.169 4.574 4.740 0.004 0.000 0.256 84 N C -0.200 175.356 175.510 0.077 0.000 1.031 84 N CA 0.339 53.413 53.050 0.042 0.000 0.730 84 N CB -0.856 37.651 38.487 0.034 0.000 0.894 84 N HN 0.445 nan 8.380 nan 0.000 0.544 85 L N -1.101 120.179 121.223 0.094 0.000 3.431 85 L HA 0.218 4.560 4.340 0.004 0.000 0.316 85 L C 0.911 177.920 176.870 0.232 0.000 1.305 85 L CA -0.280 54.641 54.840 0.134 0.000 0.995 85 L CB 0.727 42.864 42.059 0.130 0.000 1.411 85 L HN 0.229 nan 8.230 nan 0.000 0.610 86 c N 0.901 119.617 118.600 0.193 0.000 3.038 86 c HA 0.612 5.184 4.570 0.004 0.000 0.279 86 c C 1.252 175.457 174.090 0.190 0.000 1.276 86 c CA 0.280 56.777 56.329 0.280 0.000 1.697 86 c CB -0.768 41.838 42.510 0.160 0.000 2.032 86 c HN 0.753 nan 8.230 nan 0.000 0.636 87 G N 1.359 110.235 108.800 0.127 0.000 3.055 87 G HA2 -0.075 3.887 3.960 0.004 0.000 0.686 87 G HA3 -0.075 3.887 3.960 0.004 0.000 0.686 87 G C 0.047 174.989 174.900 0.070 0.000 1.087 87 G CA -0.313 44.842 45.100 0.090 0.000 0.779 87 G HN 0.288 nan 8.290 nan 0.000 0.599 88 E N 0.477 120.712 120.200 0.058 0.000 2.022 88 E HA 0.039 4.392 4.350 0.004 0.000 0.193 88 E C 2.107 178.732 176.600 0.042 0.000 0.969 88 E CA 1.184 57.611 56.400 0.046 0.000 0.834 88 E CB -0.719 29.006 29.700 0.043 0.000 0.798 88 E HN 1.029 nan 8.360 nan 0.000 0.467 89 T N -0.060 114.519 114.554 0.041 0.000 2.667 89 T HA -0.009 4.343 4.350 0.004 0.000 0.305 89 T C 1.232 175.956 174.700 0.040 0.000 1.022 89 T CA 0.210 62.331 62.100 0.037 0.000 0.995 89 T CB 1.313 70.202 68.868 0.034 0.000 1.026 89 T HN 0.013 nan 8.240 nan 0.000 0.527 90 E N -0.051 120.170 120.200 0.035 0.000 2.047 90 E HA -0.104 4.249 4.350 0.004 0.000 0.191 90 E C 2.118 178.743 176.600 0.043 0.000 0.987 90 E CA 1.329 57.751 56.400 0.037 0.000 0.799 90 E CB -0.426 29.292 29.700 0.031 0.000 0.752 90 E HN 0.674 nan 8.360 nan 0.000 0.449 91 E N 0.741 120.965 120.200 0.040 0.000 2.085 91 E HA -0.217 4.136 4.350 0.004 0.000 0.194 91 E C 1.979 178.612 176.600 0.054 0.000 0.994 91 E CA 1.283 57.710 56.400 0.045 0.000 0.801 91 E CB -0.123 29.597 29.700 0.034 0.000 0.743 91 E HN 0.482 nan 8.360 nan 0.000 0.453 92 E N 0.278 120.508 120.200 0.052 0.000 2.085 92 E HA -0.187 4.166 4.350 0.004 0.000 0.194 92 E C 2.148 178.790 176.600 0.069 0.000 0.994 92 E CA 1.047 57.483 56.400 0.060 0.000 0.801 92 E CB -0.036 29.699 29.700 0.059 0.000 0.743 92 E HN 0.140 nan 8.360 nan 0.000 0.453 93 K N 0.500 120.940 120.400 0.066 0.000 2.057 93 K HA -0.086 4.236 4.320 0.004 0.000 0.206 93 K C 2.157 178.801 176.600 0.073 0.000 1.050 93 K CA 0.866 57.196 56.287 0.072 0.000 0.935 93 K CB -0.050 32.489 32.500 0.065 0.000 0.715 93 K HN 0.087 nan 8.250 nan 0.000 0.439 94 I N 0.910 121.523 120.570 0.071 0.000 2.099 94 I HA -0.356 3.816 4.170 0.004 0.000 0.239 94 I C 2.348 178.526 176.117 0.102 0.000 1.066 94 I CA 1.502 62.847 61.300 0.074 0.000 1.324 94 I CB -0.345 37.699 38.000 0.072 0.000 1.037 94 I HN 0.165 nan 8.210 nan 0.000 0.401 95 R N 0.262 120.850 120.500 0.145 0.000 2.096 95 R HA -0.163 4.180 4.340 0.004 0.000 0.240 95 R C 2.282 178.683 176.300 0.169 0.000 1.139 95 R CA 1.558 57.809 56.100 0.250 0.000 0.952 95 R CB -0.751 29.691 30.300 0.235 0.000 0.854 95 R HN 0.228 nan 8.270 nan 0.000 0.436 96 V N 1.801 121.767 119.914 0.087 0.000 2.255 96 V HA -0.281 3.842 4.120 0.004 0.000 0.247 96 V C 1.655 177.755 176.094 0.010 0.000 1.051 96 V CA 2.134 64.431 62.300 -0.004 0.000 1.018 96 V CB -0.501 31.317 31.823 -0.008 0.000 0.641 96 V HN 0.298 nan 8.190 nan 0.000 0.445 97 D N -0.115 120.319 120.400 0.055 0.000 2.123 97 D HA -0.153 4.489 4.640 0.004 0.000 0.196 97 D C 2.029 178.342 176.300 0.022 0.000 0.992 97 D CA 1.468 55.501 54.000 0.055 0.000 0.833 97 D CB -0.266 40.566 40.800 0.052 0.000 0.954 97 D HN 0.423 nan 8.370 nan 0.000 0.455 98 I N 0.467 121.042 120.570 0.007 0.000 2.090 98 I HA -0.249 3.924 4.170 0.004 0.000 0.236 98 I C 2.525 178.598 176.117 -0.074 0.000 1.064 98 I CA 0.809 62.076 61.300 -0.054 0.000 1.324 98 I CB -0.298 37.636 38.000 -0.108 0.000 1.044 98 I HN -0.026 nan 8.210 nan 0.000 0.399 99 L N 0.427 121.622 121.223 -0.047 0.000 2.079 99 L HA -0.261 4.082 4.340 0.004 0.000 0.210 99 L C 2.625 179.472 176.870 -0.038 0.000 1.081 99 L CA 1.472 56.282 54.840 -0.050 0.000 0.752 99 L CB -0.639 41.424 42.059 0.007 0.000 0.896 99 L HN 0.374 nan 8.230 nan 0.000 0.433 100 E N 0.389 120.572 120.200 -0.029 0.000 2.070 100 E HA -0.256 4.097 4.350 0.004 0.000 0.197 100 E C 1.805 178.432 176.600 0.044 0.000 1.004 100 E CA 1.678 58.098 56.400 0.034 0.000 0.805 100 E CB 0.107 29.875 29.700 0.113 0.000 0.744 100 E HN 0.541 nan 8.360 nan 0.000 0.451 101 N N -0.230 118.480 118.700 0.018 0.000 2.336 101 N HA -0.117 4.625 4.740 0.004 0.000 0.177 101 N C 1.868 177.376 175.510 -0.004 0.000 1.018 101 N CA 0.618 53.674 53.050 0.009 0.000 0.878 101 N CB -0.188 38.297 38.487 -0.003 0.000 0.997 101 N HN 0.127 nan 8.380 nan 0.000 0.433 102 Q N 1.472 121.249 119.800 -0.038 0.000 2.061 102 Q HA -0.122 4.221 4.340 0.004 0.000 0.204 102 Q C 2.028 178.047 176.000 0.033 0.000 0.984 102 Q CA 2.374 58.141 55.803 -0.060 0.000 0.846 102 Q CB -0.791 27.843 28.738 -0.173 0.000 0.902 102 Q HN 0.506 nan 8.270 nan 0.000 0.421 103 T N -1.851 112.744 114.554 0.068 0.000 2.746 103 T HA -0.209 4.143 4.350 0.004 0.000 0.267 103 T C 1.749 176.526 174.700 0.128 0.000 1.039 103 T CA 1.587 63.758 62.100 0.118 0.000 1.142 103 T CB -0.441 68.464 68.868 0.063 0.000 0.866 103 T HN 0.271 nan 8.240 nan 0.000 0.444 104 M N 2.201 121.853 119.600 0.087 0.000 2.149 104 M HA -0.085 4.398 4.480 0.004 0.000 0.261 104 M C 1.365 177.740 176.300 0.126 0.000 1.064 104 M CA 1.573 56.925 55.300 0.088 0.000 1.102 104 M CB -0.889 31.738 32.600 0.045 0.000 1.369 104 M HN 0.136 nan 8.290 nan 0.000 0.408 105 D N -0.230 120.224 120.400 0.089 0.000 2.084 105 D HA -0.122 4.520 4.640 0.004 0.000 0.196 105 D C 1.659 178.029 176.300 0.116 0.000 0.985 105 D CA 1.720 55.767 54.000 0.078 0.000 0.826 105 D CB -0.652 40.164 40.800 0.028 0.000 0.978 105 D HN 0.564 nan 8.370 nan 0.000 0.456 106 N N -0.830 117.948 118.700 0.130 0.000 2.205 106 N HA -0.186 4.557 4.740 0.004 0.000 0.186 106 N C 1.690 177.335 175.510 0.226 0.000 1.015 106 N CA 0.804 53.949 53.050 0.160 0.000 0.862 106 N CB -0.091 38.500 38.487 0.173 0.000 0.986 106 N HN 0.318 nan 8.380 nan 0.000 0.429 107 H N 0.449 119.606 119.070 0.146 0.000 2.299 107 H HA 0.033 4.595 4.556 0.009 0.000 0.302 107 H C 2.061 177.478 175.328 0.148 0.000 1.078 107 H CA 1.401 57.547 56.048 0.162 0.000 1.323 107 H CB 0.142 29.990 29.762 0.145 0.000 1.381 107 H HN 0.038 nan 8.280 nan 0.000 0.498 108 M N 0.581 120.360 119.600 0.298 0.000 2.149 108 M HA -0.206 4.277 4.480 0.004 0.000 0.261 108 M C 2.194 178.540 176.300 0.076 0.000 1.064 108 M CA 1.591 56.998 55.300 0.178 0.000 1.102 108 M CB -0.895 31.780 32.600 0.124 0.000 1.369 108 M HN 0.512 nan 8.290 nan 0.000 0.408 109 Q N -0.290 119.573 119.800 0.104 0.000 2.050 109 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 109 Q C 2.078 178.132 176.000 0.089 0.000 0.980 109 Q CA 1.306 57.185 55.803 0.127 0.000 0.840 109 Q CB -0.371 28.481 28.738 0.190 0.000 0.898 109 Q HN 0.318 nan 8.270 nan 0.000 0.424 110 L N 0.419 121.683 121.223 0.068 0.000 1.989 110 L HA -0.096 4.247 4.340 0.004 0.000 0.211 110 L C 2.124 178.805 176.870 -0.316 0.000 1.071 110 L CA 2.426 57.138 54.840 -0.213 0.000 0.749 110 L CB -1.148 40.809 42.059 -0.171 0.000 0.890 110 L HN 0.234 nan 8.230 nan 0.000 0.431 111 G N -1.215 107.424 108.800 -0.267 0.000 2.470 111 G HA2 -0.258 3.705 3.960 0.004 0.000 0.220 111 G HA3 -0.258 3.705 3.960 0.004 0.000 0.220 111 G C 1.539 176.333 174.900 -0.177 0.000 1.121 111 G CA 0.929 45.765 45.100 -0.440 0.000 0.766 111 G HN 0.420 nan 8.290 nan 0.000 0.553 112 M N 0.219 119.751 119.600 -0.114 0.000 2.132 112 M HA 0.059 4.542 4.480 0.004 0.000 0.263 112 M C 2.566 178.841 176.300 -0.042 0.000 1.065 112 M CA 1.325 56.591 55.300 -0.056 0.000 1.122 112 M CB -0.239 32.345 32.600 -0.028 0.000 1.365 112 M HN 0.491 nan 8.290 nan 0.000 0.411 113 I N -3.008 117.498 120.570 -0.107 0.000 2.480 113 I HA -0.111 4.062 4.170 0.004 0.000 0.251 113 I C 1.982 178.183 176.117 0.141 0.000 1.124 113 I CA 0.911 62.191 61.300 -0.033 0.000 1.444 113 I CB -0.595 37.294 38.000 -0.186 0.000 1.098 113 I HN 0.132 nan 8.210 nan 0.000 0.428 114 C N 0.518 119.795 119.300 -0.037 0.000 2.466 114 C HA -0.022 4.441 4.460 0.004 0.000 0.283 114 C C 2.099 176.906 174.990 -0.304 0.000 1.472 114 C CA 0.605 59.537 59.018 -0.143 0.000 1.765 114 C CB -1.763 25.854 27.740 -0.205 0.000 1.724 114 C HN 0.606 nan 8.230 nan 0.000 0.560 115 Y N -0.573 119.600 120.300 -0.212 0.000 2.444 115 Y HA 0.250 4.804 4.550 0.008 0.000 0.249 115 Y C 1.053 176.904 175.900 -0.082 0.000 1.134 115 Y CA -0.026 57.965 58.100 -0.181 0.000 1.261 115 Y CB -0.088 38.236 38.460 -0.228 0.000 1.143 115 Y HN 0.152 nan 8.280 nan 0.000 0.523 116 N N 1.544 120.308 118.700 0.107 0.000 2.422 116 N HA 0.100 4.843 4.740 0.004 0.000 0.264 116 N C -2.096 173.485 175.510 0.119 0.000 1.063 116 N CA -2.169 50.939 53.050 0.097 0.000 0.959 116 N CB 1.488 40.023 38.487 0.080 0.000 1.087 116 N HN -0.085 nan 8.380 nan 0.000 0.483 117 P HA -0.151 nan 4.420 nan 0.000 0.217 117 P C 0.474 177.842 177.300 0.114 0.000 1.148 117 P CA 1.189 64.344 63.100 0.092 0.000 0.834 117 P CB 0.354 32.094 31.700 0.068 0.000 0.783 118 E N -2.048 118.211 120.200 0.097 0.000 2.526 118 E HA -0.086 4.267 4.350 0.004 0.000 0.198 118 E C 1.295 177.952 176.600 0.095 0.000 1.091 118 E CA -0.108 56.338 56.400 0.076 0.000 0.880 118 E CB -1.279 28.445 29.700 0.040 0.000 0.873 118 E HN 0.124 nan 8.360 nan 0.000 0.527 119 F N 1.371 121.325 119.950 0.007 0.000 2.079 119 F HA -0.361 4.166 4.527 0.001 0.000 0.296 119 F C 1.867 177.676 175.800 0.014 0.000 1.084 119 F CA 1.920 59.922 58.000 0.003 0.000 1.236 119 F CB 0.129 39.145 39.000 0.026 0.000 0.984 119 F HN 0.106 nan 8.300 nan 0.000 0.488 120 E N 0.393 120.601 120.200 0.013 0.000 2.150 120 E HA -0.159 4.194 4.350 0.004 0.000 0.193 120 E C 2.106 178.624 176.600 -0.138 0.000 0.985 120 E CA 1.141 57.486 56.400 -0.091 0.000 0.814 120 E CB -0.205 29.536 29.700 0.067 0.000 0.752 120 E HN 0.533 nan 8.360 nan 0.000 0.466 121 K N 0.073 120.423 120.400 -0.083 0.000 2.167 121 K HA -0.013 4.310 4.320 0.004 0.000 0.203 121 K C 2.002 178.549 176.600 -0.088 0.000 1.052 121 K CA 0.272 56.521 56.287 -0.064 0.000 0.956 121 K CB -0.043 32.442 32.500 -0.026 0.000 0.735 121 K HN 0.076 nan 8.250 nan 0.000 0.451 122 L N 1.888 123.035 121.223 -0.126 0.000 2.240 122 L HA 0.011 4.354 4.340 0.004 0.000 0.211 122 L C 2.394 179.180 176.870 -0.141 0.000 1.106 122 L CA 1.350 56.123 54.840 -0.112 0.000 0.793 122 L CB -0.822 41.173 42.059 -0.106 0.000 0.927 122 L HN 0.143 nan 8.230 nan 0.000 0.446 123 K N 0.096 120.325 120.400 -0.285 0.000 2.032 123 K HA -0.173 4.149 4.320 0.004 0.000 0.209 123 K C -0.471 176.102 176.600 -0.045 0.000 1.048 123 K CA 1.538 57.668 56.287 -0.262 0.000 0.927 123 K CB -0.785 31.431 32.500 -0.472 0.000 0.712 123 K HN 0.193 nan 8.250 nan 0.000 0.441 124 P HA -0.194 nan 4.420 nan 0.000 0.215 124 P C 0.712 178.024 177.300 0.019 0.000 1.153 124 P CA 1.476 64.572 63.100 -0.006 0.000 0.853 124 P CB 0.039 31.727 31.700 -0.019 0.000 0.788 125 K N -1.118 119.291 120.400 0.016 0.000 2.025 125 K HA -0.189 4.133 4.320 0.004 0.000 0.207 125 K C 2.234 178.860 176.600 0.044 0.000 1.049 125 K CA 1.320 57.620 56.287 0.020 0.000 0.933 125 K CB -1.306 31.203 32.500 0.014 0.000 0.714 125 K HN 0.017 nan 8.250 nan 0.000 0.438 126 Y N 0.661 120.925 120.300 -0.060 0.000 2.224 126 Y HA -0.130 4.419 4.550 -0.001 0.000 0.289 126 Y C 1.532 177.416 175.900 -0.028 0.000 1.146 126 Y CA 1.665 59.729 58.100 -0.061 0.000 1.182 126 Y CB 0.043 38.441 38.460 -0.104 0.000 0.983 126 Y HN 0.024 nan 8.280 nan 0.000 0.524 127 L N -0.234 121.088 121.223 0.165 0.000 2.156 127 L HA -0.166 4.177 4.340 0.004 0.000 0.208 127 L C 2.356 179.237 176.870 0.019 0.000 1.095 127 L CA 1.232 56.141 54.840 0.115 0.000 0.770 127 L CB -0.467 41.678 42.059 0.144 0.000 0.914 127 L HN 0.266 nan 8.230 nan 0.000 0.439 128 E N 0.257 120.458 120.200 0.001 0.000 2.118 128 E HA -0.247 4.106 4.350 0.004 0.000 0.195 128 E C 1.713 178.284 176.600 -0.049 0.000 0.992 128 E CA 1.410 57.800 56.400 -0.017 0.000 0.804 128 E CB 0.120 29.810 29.700 -0.017 0.000 0.741 128 E HN 0.551 nan 8.360 nan 0.000 0.458 129 E N -0.162 119.975 120.200 -0.105 0.000 2.452 129 E HA -0.052 4.301 4.350 0.004 0.000 0.197 129 E C 1.784 178.268 176.600 -0.193 0.000 1.022 129 E CA -0.213 56.101 56.400 -0.144 0.000 0.890 129 E CB 0.247 29.842 29.700 -0.175 0.000 0.918 129 E HN 0.081 nan 8.360 nan 0.000 0.496 130 L N 2.081 123.170 121.223 -0.223 0.000 2.012 130 L HA -0.099 4.244 4.340 0.004 0.000 0.210 130 L C -0.997 175.804 176.870 -0.114 0.000 1.073 130 L CA 2.092 56.787 54.840 -0.241 0.000 0.748 130 L CB -0.958 40.998 42.059 -0.172 0.000 0.891 130 L HN -0.021 nan 8.230 nan 0.000 0.431 131 P HA -0.231 nan 4.420 nan 0.000 0.218 131 P C 1.447 178.795 177.300 0.081 0.000 1.154 131 P CA 1.626 64.794 63.100 0.113 0.000 0.872 131 P CB 0.045 31.806 31.700 0.101 0.000 0.790 132 E N 0.388 120.585 120.200 -0.005 0.000 2.031 132 E HA -0.199 4.154 4.350 0.004 0.000 0.193 132 E C 1.828 178.374 176.600 -0.089 0.000 0.994 132 E CA 1.718 58.098 56.400 -0.033 0.000 0.800 132 E CB -0.715 28.951 29.700 -0.057 0.000 0.752 132 E HN 0.101 nan 8.360 nan 0.000 0.447 133 K N -0.342 119.979 120.400 -0.133 0.000 2.044 133 K HA -0.160 4.163 4.320 0.004 0.000 0.210 133 K C 1.980 178.521 176.600 -0.099 0.000 1.049 133 K CA 1.442 57.644 56.287 -0.143 0.000 0.927 133 K CB -0.252 32.142 32.500 -0.178 0.000 0.713 133 K HN 0.138 nan 8.250 nan 0.000 0.443 134 L N 1.579 122.695 121.223 -0.178 0.000 2.141 134 L HA -0.113 4.230 4.340 0.004 0.000 0.209 134 L C 2.190 178.704 176.870 -0.593 0.000 1.094 134 L CA 1.603 56.229 54.840 -0.356 0.000 0.763 134 L CB -0.940 40.787 42.059 -0.554 0.000 0.908 134 L HN 0.176 nan 8.230 nan 0.000 0.437 135 K N -0.093 120.072 120.400 -0.393 0.000 2.026 135 K HA -0.157 4.165 4.320 0.004 0.000 0.208 135 K C 2.171 178.705 176.600 -0.111 0.000 1.048 135 K CA 1.083 57.268 56.287 -0.171 0.000 0.929 135 K CB -0.051 32.516 32.500 0.112 0.000 0.713 135 K HN 0.224 nan 8.250 nan 0.000 0.439 136 L N -0.124 121.016 121.223 -0.139 0.000 2.013 136 L HA -0.257 4.086 4.340 0.004 0.000 0.212 136 L C 2.392 179.174 176.870 -0.146 0.000 1.073 136 L CA 1.594 56.327 54.840 -0.180 0.000 0.753 136 L CB -0.780 41.090 42.059 -0.315 0.000 0.890 136 L HN 0.224 nan 8.230 nan 0.000 0.432 137 Y N -0.439 119.814 120.300 -0.079 0.000 2.097 137 Y HA -0.289 4.258 4.550 -0.005 0.000 0.282 137 Y C 3.133 179.107 175.900 0.122 0.000 1.152 137 Y CA 1.828 59.965 58.100 0.063 0.000 1.136 137 Y CB -0.829 37.593 38.460 -0.062 0.000 0.975 137 Y HN 0.110 nan 8.280 nan 0.000 0.498 138 S N -0.076 115.677 115.700 0.087 0.000 2.359 138 S HA -0.272 4.200 4.470 0.004 0.000 0.222 138 S C 1.939 176.588 174.600 0.082 0.000 1.038 138 S CA 1.971 60.207 58.200 0.060 0.000 1.051 138 S CB -0.355 62.878 63.200 0.056 0.000 0.944 138 S HN 0.557 nan 8.310 nan 0.000 0.433 139 E N -0.597 119.657 120.200 0.089 0.000 2.110 139 E HA -0.141 4.212 4.350 0.004 0.000 0.193 139 E C 1.815 178.485 176.600 0.116 0.000 0.988 139 E CA 1.264 57.715 56.400 0.084 0.000 0.804 139 E CB -0.277 29.467 29.700 0.074 0.000 0.745 139 E HN 0.607 nan 8.360 nan 0.000 0.458 140 F N 1.317 121.261 119.950 -0.010 0.000 2.146 140 F HA -0.150 4.383 4.527 0.010 0.000 0.298 140 F C 2.045 177.839 175.800 -0.009 0.000 1.096 140 F CA 0.857 58.864 58.000 0.011 0.000 1.275 140 F CB -0.258 38.761 39.000 0.033 0.000 1.008 140 F HN -0.012 nan 8.300 nan 0.000 0.480 141 L N 0.110 121.262 121.223 -0.119 0.000 2.027 141 L HA 0.135 4.478 4.340 0.004 0.000 0.206 141 L C 1.900 178.559 176.870 -0.352 0.000 1.074 141 L CA 1.785 56.299 54.840 -0.544 0.000 0.745 141 L CB -1.233 40.337 42.059 -0.814 0.000 0.898 141 L HN 0.462 nan 8.230 nan 0.000 0.433 142 G N -0.214 108.475 108.800 -0.185 0.000 2.565 142 G HA2 -0.455 3.508 3.960 0.004 0.000 0.295 142 G HA3 -0.455 3.508 3.960 0.004 0.000 0.295 142 G C 0.794 175.613 174.900 -0.136 0.000 1.165 142 G CA 0.606 45.633 45.100 -0.123 0.000 0.977 142 G HN 0.496 nan 8.290 nan 0.000 0.546 143 K N 0.875 121.196 120.400 -0.132 0.000 2.358 143 K HA 0.306 4.629 4.320 0.004 0.000 0.200 143 K C 1.111 177.620 176.600 -0.151 0.000 1.030 143 K CA -0.242 55.975 56.287 -0.117 0.000 1.097 143 K CB 0.565 33.017 32.500 -0.080 0.000 0.862 143 K HN 0.440 nan 8.250 nan 0.000 0.534 144 R N 2.261 122.643 120.500 -0.196 0.000 2.643 144 R HA 0.028 4.370 4.340 0.004 0.000 0.270 144 R C -1.554 174.575 176.300 -0.285 0.000 1.061 144 R CA -1.149 54.826 56.100 -0.208 0.000 1.107 144 R CB 0.001 30.168 30.300 -0.222 0.000 0.999 144 R HN -0.033 nan 8.270 nan 0.000 0.460 145 P HA -0.091 nan 4.420 nan 0.000 0.222 145 P C -0.612 176.112 177.300 -0.960 0.000 1.153 145 P CA 1.186 63.901 63.100 -0.641 0.000 0.798 145 P CB 0.312 31.649 31.700 -0.606 0.000 0.796 146 W N -2.861 118.428 121.300 -0.019 0.000 3.032 146 W HA 0.416 5.077 4.660 0.002 0.000 0.341 146 W C 0.869 177.311 176.519 -0.130 0.000 1.202 146 W CA -0.875 56.504 57.345 0.057 0.000 1.132 146 W CB 0.043 29.590 29.460 0.144 0.000 1.465 146 W HN -0.360 nan 8.180 nan 0.000 0.576 147 F N 0.903 120.998 119.950 0.242 0.000 2.259 147 F HA -0.063 4.473 4.527 0.015 0.000 0.298 147 F C 2.214 177.987 175.800 -0.045 0.000 1.088 147 F CA 1.815 59.812 58.000 -0.005 0.000 1.358 147 F CB -0.645 38.359 39.000 0.007 0.000 1.040 147 F HN 0.494 nan 8.300 nan 0.000 0.505 148 A N -0.484 122.467 122.820 0.218 0.000 1.968 148 A HA 0.408 4.731 4.320 0.004 0.000 0.217 148 A C 1.718 179.339 177.584 0.060 0.000 1.169 148 A CA 1.575 53.682 52.037 0.118 0.000 0.638 148 A CB -0.838 18.233 19.000 0.118 0.000 0.812 148 A HN 0.485 nan 8.150 nan 0.000 0.446 149 G N -1.278 107.575 108.800 0.088 0.000 2.272 149 G HA2 -0.080 3.882 3.960 0.004 0.000 0.068 149 G HA3 -0.080 3.882 3.960 0.004 0.000 0.068 149 G C 0.214 175.199 174.900 0.142 0.000 1.073 149 G CA 0.152 45.285 45.100 0.056 0.000 1.154 149 G HN 0.218 nan 8.290 nan 0.000 0.429 150 N N 0.394 119.184 118.700 0.150 0.000 2.405 150 N HA 0.179 4.921 4.740 0.004 0.000 0.175 150 N C 0.145 175.857 175.510 0.336 0.000 1.051 150 N CA 0.313 53.487 53.050 0.208 0.000 0.899 150 N CB 0.284 38.842 38.487 0.118 0.000 1.000 150 N HN 0.003 nan 8.380 nan 0.000 0.451 151 K N 1.464 122.004 120.400 0.234 0.000 2.159 151 K HA 0.238 4.561 4.320 0.004 0.000 0.266 151 K C -0.384 176.194 176.600 -0.037 0.000 0.975 151 K CA -0.729 55.629 56.287 0.117 0.000 0.865 151 K CB 2.152 34.692 32.500 0.067 0.000 1.087 151 K HN 0.052 nan 8.250 nan 0.000 0.446 152 I N 2.110 122.372 120.570 -0.513 0.000 2.752 152 I HA -0.064 4.109 4.170 0.004 0.000 0.287 152 I C 0.165 176.140 176.117 -0.237 0.000 1.188 152 I CA 0.890 61.683 61.300 -0.846 0.000 1.427 152 I CB 0.534 37.761 38.000 -1.288 0.000 1.365 152 I HN 0.768 nan 8.210 nan 0.000 0.585 153 T N 2.925 117.434 114.554 -0.075 0.000 2.812 153 T HA 0.302 4.655 4.350 0.004 0.000 0.294 153 T C 0.460 175.247 174.700 0.145 0.000 1.159 153 T CA -0.213 61.919 62.100 0.054 0.000 1.008 153 T CB 0.787 69.679 68.868 0.040 0.000 1.289 153 T HN 0.591 nan 8.240 nan 0.000 0.514 154 F N 1.209 121.198 119.950 0.064 0.000 2.333 154 F HA 0.037 4.553 4.527 -0.018 0.000 0.300 154 F C 1.894 177.809 175.800 0.193 0.000 1.083 154 F CA 1.013 59.032 58.000 0.032 0.000 1.395 154 F CB -1.204 37.735 39.000 -0.102 0.000 1.056 154 F HN 0.354 nan 8.300 nan 0.000 0.529 155 V N -1.760 117.795 119.914 -0.600 0.000 2.759 155 V HA -0.176 3.947 4.120 0.004 0.000 0.256 155 V C 1.812 177.908 176.094 0.004 0.000 1.080 155 V CA 1.811 63.888 62.300 -0.371 0.000 1.101 155 V CB -0.959 30.630 31.823 -0.391 0.000 0.698 155 V HN 0.277 nan 8.190 nan 0.000 0.477 156 D N 0.655 121.179 120.400 0.207 0.000 2.178 156 D HA -0.126 4.516 4.640 0.004 0.000 0.201 156 D C 1.901 178.296 176.300 0.159 0.000 0.980 156 D CA 1.537 55.759 54.000 0.371 0.000 0.842 156 D CB -0.182 40.903 40.800 0.476 0.000 0.948 156 D HN 0.559 nan 8.370 nan 0.000 0.472 157 F N 0.848 120.825 119.950 0.045 0.000 2.146 157 F HA -0.030 4.497 4.527 0.001 0.000 0.298 157 F C 2.490 178.323 175.800 0.055 0.000 1.096 157 F CA 0.453 58.463 58.000 0.016 0.000 1.275 157 F CB -0.722 38.360 39.000 0.137 0.000 1.008 157 F HN -0.100 nan 8.300 nan 0.000 0.480 158 L N -0.745 120.619 121.223 0.235 0.000 2.017 158 L HA -0.196 4.146 4.340 0.004 0.000 0.208 158 L C 2.358 179.229 176.870 0.001 0.000 1.073 158 L CA 0.799 55.709 54.840 0.118 0.000 0.745 158 L CB -0.801 41.307 42.059 0.080 0.000 0.894 158 L HN -0.036 nan 8.230 nan 0.000 0.432 159 V N -0.955 118.890 119.914 -0.115 0.000 2.358 159 V HA -0.331 3.791 4.120 0.004 0.000 0.246 159 V C 2.206 178.198 176.094 -0.169 0.000 1.047 159 V CA 1.876 63.968 62.300 -0.346 0.000 1.035 159 V CB -0.746 30.570 31.823 -0.844 0.000 0.658 159 V HN 0.445 nan 8.190 nan 0.000 0.452 160 Y N 1.723 121.977 120.300 -0.077 0.000 2.128 160 Y HA -0.309 4.243 4.550 0.002 0.000 0.284 160 Y C 2.368 178.254 175.900 -0.023 0.000 1.154 160 Y CA 2.319 60.403 58.100 -0.027 0.000 1.149 160 Y CB -0.410 37.663 38.460 -0.644 0.000 0.976 160 Y HN 0.408 nan 8.280 nan 0.000 0.505 161 D N -0.295 120.067 120.400 -0.064 0.000 2.104 161 D HA -0.208 4.435 4.640 0.004 0.000 0.194 161 D C 2.212 178.455 176.300 -0.095 0.000 0.994 161 D CA 1.811 55.787 54.000 -0.041 0.000 0.830 161 D CB -0.456 40.469 40.800 0.209 0.000 0.959 161 D HN 0.282 nan 8.370 nan 0.000 0.452 162 V N 0.230 120.117 119.914 -0.045 0.000 2.332 162 V HA -0.229 3.894 4.120 0.004 0.000 0.248 162 V C 2.605 178.698 176.094 -0.003 0.000 1.055 162 V CA 1.465 63.764 62.300 -0.001 0.000 1.038 162 V CB -0.417 31.374 31.823 -0.053 0.000 0.651 162 V HN 0.322 nan 8.190 nan 0.000 0.450 163 L N -0.277 120.851 121.223 -0.159 0.000 2.017 163 L HA -0.200 4.142 4.340 0.004 0.000 0.208 163 L C 2.412 179.248 176.870 -0.056 0.000 1.073 163 L CA 2.150 56.928 54.840 -0.104 0.000 0.745 163 L CB -0.798 41.207 42.059 -0.091 0.000 0.894 163 L HN 0.396 nan 8.230 nan 0.000 0.432 164 D N 0.421 120.676 120.400 -0.241 0.000 2.116 164 D HA -0.218 4.424 4.640 0.004 0.000 0.193 164 D C 2.315 178.575 176.300 -0.067 0.000 0.998 164 D CA 1.406 55.275 54.000 -0.217 0.000 0.836 164 D CB -0.085 40.413 40.800 -0.504 0.000 0.951 164 D HN 0.169 nan 8.370 nan 0.000 0.449 165 L N -0.749 120.419 121.223 -0.091 0.000 2.043 165 L HA -0.232 4.110 4.340 0.004 0.000 0.212 165 L C 2.404 179.245 176.870 -0.047 0.000 1.075 165 L CA 1.624 56.413 54.840 -0.085 0.000 0.752 165 L CB -0.504 41.450 42.059 -0.174 0.000 0.891 165 L HN 0.278 nan 8.230 nan 0.000 0.432 166 H N -0.974 118.125 119.070 0.049 0.000 2.363 166 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 166 H C 2.292 177.714 175.328 0.156 0.000 1.074 166 H CA 1.322 57.435 56.048 0.109 0.000 1.354 166 H CB -0.038 29.751 29.762 0.045 0.000 1.397 166 H HN 0.225 nan 8.280 nan 0.000 0.516 167 R N 1.205 121.830 120.500 0.210 0.000 2.139 167 R HA -0.147 4.196 4.340 0.004 0.000 0.243 167 R C 1.604 178.007 176.300 0.172 0.000 1.145 167 R CA 1.936 58.138 56.100 0.171 0.000 0.976 167 R CB -0.611 29.767 30.300 0.130 0.000 0.866 167 R HN 0.360 nan 8.270 nan 0.000 0.449 168 I N 0.090 120.770 120.570 0.183 0.000 2.233 168 I HA -0.176 3.997 4.170 0.004 0.000 0.243 168 I C 2.292 178.603 176.117 0.323 0.000 1.093 168 I CA 1.053 62.486 61.300 0.222 0.000 1.380 168 I CB -0.278 37.854 38.000 0.221 0.000 1.067 168 I HN 0.076 nan 8.210 nan 0.000 0.413 169 F N 1.592 121.634 119.950 0.152 0.000 2.146 169 F HA -0.163 4.371 4.527 0.011 0.000 0.298 169 F C 1.502 177.333 175.800 0.051 0.000 1.096 169 F CA 1.221 59.214 58.000 -0.012 0.000 1.275 169 F CB 0.289 39.080 39.000 -0.348 0.000 1.008 169 F HN -0.035 nan 8.300 nan 0.000 0.480 170 E N 0.039 120.401 120.200 0.269 0.000 3.108 170 E HA 0.270 4.622 4.350 0.004 0.000 0.228 170 E C -2.120 174.574 176.600 0.157 0.000 1.176 170 E CA -2.730 53.780 56.400 0.183 0.000 0.881 170 E CB 0.655 30.516 29.700 0.269 0.000 1.354 170 E HN -0.053 nan 8.360 nan 0.000 0.400 171 P HA -0.301 nan 4.420 nan 0.000 0.214 171 P C -0.451 176.914 177.300 0.109 0.000 1.099 171 P CA 1.971 65.135 63.100 0.107 0.000 0.976 171 P CB -0.001 31.745 31.700 0.077 0.000 0.774 172 K N -0.217 120.237 120.400 0.090 0.000 2.715 172 K HA 0.168 4.491 4.320 0.004 0.000 0.248 172 K C 0.657 177.321 176.600 0.107 0.000 1.276 172 K CA 0.310 56.647 56.287 0.084 0.000 1.209 172 K CB -1.196 31.337 32.500 0.056 0.000 1.509 172 K HN 0.352 nan 8.250 nan 0.000 0.261 173 C N -1.357 118.031 119.300 0.146 0.000 3.642 173 C HA 0.351 4.813 4.460 0.004 0.000 0.305 173 C C 0.765 175.910 174.990 0.258 0.000 1.492 173 C CA -0.533 58.597 59.018 0.186 0.000 1.809 173 C CB -0.472 27.386 27.740 0.196 0.000 2.639 173 C HN 0.521 nan 8.230 nan 0.000 0.672 174 L N 0.970 122.336 121.223 0.238 0.000 2.781 174 L HA 0.344 4.687 4.340 0.004 0.000 0.245 174 L C 1.649 178.675 176.870 0.259 0.000 1.118 174 L CA 1.145 56.181 54.840 0.326 0.000 0.918 174 L CB -0.309 41.887 42.059 0.228 0.000 1.246 174 L HN 0.102 nan 8.230 nan 0.000 0.526 175 D N 0.718 121.185 120.400 0.112 0.000 2.182 175 D HA -0.127 4.516 4.640 0.004 0.000 0.201 175 D C 1.991 178.225 176.300 -0.110 0.000 0.986 175 D CA 1.376 55.387 54.000 0.018 0.000 0.847 175 D CB 0.128 40.929 40.800 0.001 0.000 0.942 175 D HN 0.280 nan 8.370 nan 0.000 0.467 176 A N -0.481 122.134 122.820 -0.340 0.000 2.235 176 A HA 0.074 4.396 4.320 0.004 0.000 0.208 176 A C 0.017 177.027 177.584 -0.957 0.000 1.172 176 A CA 0.076 51.672 52.037 -0.736 0.000 0.786 176 A CB -0.431 17.956 19.000 -1.021 0.000 0.804 176 A HN 0.116 nan 8.150 nan 0.000 0.479 177 F N -1.541 118.430 119.950 0.035 0.000 2.769 177 F HA 0.336 4.869 4.527 0.010 0.000 0.358 177 F C -2.120 173.705 175.800 0.043 0.000 1.285 177 F CA -2.224 55.800 58.000 0.039 0.000 1.199 177 F CB 0.982 40.014 39.000 0.054 0.000 1.558 177 F HN -0.063 nan 8.300 nan 0.000 0.583 178 P HA -0.253 nan 4.420 nan 0.000 0.217 178 P C 1.298 178.664 177.300 0.110 0.000 1.158 178 P CA 2.182 65.338 63.100 0.093 0.000 0.887 178 P CB 0.053 31.780 31.700 0.046 0.000 0.792 179 N N -0.720 118.043 118.700 0.105 0.000 2.272 179 N HA -0.135 4.607 4.740 0.004 0.000 0.185 179 N C 1.704 177.279 175.510 0.109 0.000 1.014 179 N CA 0.770 53.860 53.050 0.067 0.000 0.870 179 N CB -0.941 37.557 38.487 0.019 0.000 0.975 179 N HN 0.138 nan 8.380 nan 0.000 0.433 180 L N 0.390 121.715 121.223 0.171 0.000 2.095 180 L HA -0.010 4.333 4.340 0.004 0.000 0.204 180 L C 2.368 179.401 176.870 0.271 0.000 1.080 180 L CA 1.009 55.979 54.840 0.217 0.000 0.759 180 L CB -0.252 41.915 42.059 0.180 0.000 0.914 180 L HN 0.209 nan 8.230 nan 0.000 0.439 181 K N -0.173 120.355 120.400 0.212 0.000 2.147 181 K HA -0.157 4.166 4.320 0.004 0.000 0.205 181 K C 1.574 178.263 176.600 0.149 0.000 1.049 181 K CA 1.143 57.538 56.287 0.181 0.000 0.936 181 K CB -0.135 32.449 32.500 0.141 0.000 0.722 181 K HN 0.287 nan 8.250 nan 0.000 0.446 182 D N 0.539 121.011 120.400 0.120 0.000 2.144 182 D HA -0.154 4.489 4.640 0.004 0.000 0.199 182 D C 1.662 177.999 176.300 0.063 0.000 0.984 182 D CA 0.894 54.931 54.000 0.062 0.000 0.834 182 D CB -0.107 40.705 40.800 0.019 0.000 0.955 182 D HN 0.105 nan 8.370 nan 0.000 0.465 183 F N 1.692 121.640 119.950 -0.005 0.000 2.113 183 F HA -0.109 4.421 4.527 0.004 0.000 0.297 183 F C 2.206 178.097 175.800 0.151 0.000 1.103 183 F CA 1.055 59.061 58.000 0.011 0.000 1.248 183 F CB -0.312 38.732 39.000 0.074 0.000 0.999 183 F HN -0.168 nan 8.300 nan 0.000 0.475 184 I N -0.445 120.232 120.570 0.177 0.000 2.264 184 I HA -0.322 3.851 4.170 0.004 0.000 0.248 184 I C 2.446 178.617 176.117 0.091 0.000 1.111 184 I CA 1.308 62.716 61.300 0.181 0.000 1.382 184 I CB -0.801 37.380 38.000 0.302 0.000 1.060 184 I HN 0.174 nan 8.210 nan 0.000 0.418 185 S N 0.435 116.167 115.700 0.053 0.000 2.344 185 S HA -0.174 4.299 4.470 0.004 0.000 0.217 185 S C 2.065 176.644 174.600 -0.036 0.000 1.033 185 S CA 1.142 59.352 58.200 0.017 0.000 1.017 185 S CB -0.298 62.910 63.200 0.013 0.000 0.941 185 S HN 0.324 nan 8.310 nan 0.000 0.430 186 R N -0.382 120.064 120.500 -0.089 0.000 2.133 186 R HA -0.202 4.140 4.340 0.004 0.000 0.245 186 R C 2.150 178.434 176.300 -0.026 0.000 1.137 186 R CA 2.148 58.187 56.100 -0.102 0.000 0.947 186 R CB -0.611 29.501 30.300 -0.314 0.000 0.865 186 R HN 0.429 nan 8.270 nan 0.000 0.437 187 F N 1.500 121.283 119.950 -0.278 0.000 2.084 187 F HA -0.158 4.375 4.527 0.008 0.000 0.296 187 F C 2.023 177.620 175.800 -0.339 0.000 1.111 187 F CA 1.678 59.459 58.000 -0.365 0.000 1.224 187 F CB -0.093 38.461 39.000 -0.744 0.000 0.991 187 F HN 0.012 nan 8.300 nan 0.000 0.471 188 E N -0.461 119.643 120.200 -0.160 0.000 2.338 188 E HA -0.092 4.261 4.350 0.004 0.000 0.197 188 E C 2.251 178.755 176.600 -0.159 0.000 1.007 188 E CA 0.657 56.956 56.400 -0.169 0.000 0.849 188 E CB -0.464 29.248 29.700 0.019 0.000 0.774 188 E HN 0.572 nan 8.360 nan 0.000 0.506 189 G N 0.657 109.385 108.800 -0.120 0.000 2.650 189 G HA2 -0.038 3.924 3.960 0.004 0.000 0.214 189 G HA3 -0.038 3.924 3.960 0.004 0.000 0.214 189 G C 0.621 175.468 174.900 -0.088 0.000 1.136 189 G CA -0.205 44.849 45.100 -0.078 0.000 0.789 189 G HN 0.041 nan 8.290 nan 0.000 0.536 190 L N 0.759 121.887 121.223 -0.158 0.000 2.453 190 L HA 0.087 4.429 4.340 0.004 0.000 0.272 190 L C 1.803 178.611 176.870 -0.102 0.000 1.182 190 L CA -0.234 54.536 54.840 -0.117 0.000 0.858 190 L CB 1.057 42.983 42.059 -0.221 0.000 1.120 190 L HN 0.266 nan 8.230 nan 0.000 0.474 191 E N 2.789 122.962 120.200 -0.046 0.000 2.023 191 E HA -0.220 4.133 4.350 0.004 0.000 0.196 191 E C 1.560 178.127 176.600 -0.055 0.000 1.003 191 E CA 1.444 57.814 56.400 -0.049 0.000 0.809 191 E CB 0.241 29.916 29.700 -0.041 0.000 0.755 191 E HN 0.504 nan 8.360 nan 0.000 0.449 192 K N 0.305 120.674 120.400 -0.052 0.000 2.147 192 K HA -0.114 4.208 4.320 0.004 0.000 0.205 192 K C 2.186 178.776 176.600 -0.017 0.000 1.049 192 K CA 0.580 56.843 56.287 -0.040 0.000 0.936 192 K CB -0.114 32.339 32.500 -0.077 0.000 0.722 192 K HN 0.308 nan 8.250 nan 0.000 0.446 193 I N 0.801 121.323 120.570 -0.080 0.000 2.163 193 I HA -0.219 3.954 4.170 0.004 0.000 0.240 193 I C 2.597 178.646 176.117 -0.113 0.000 1.081 193 I CA 1.099 62.308 61.300 -0.152 0.000 1.353 193 I CB -1.356 36.347 38.000 -0.494 0.000 1.054 193 I HN 0.116 nan 8.210 nan 0.000 0.407 194 S N 0.792 116.411 115.700 -0.136 0.000 2.359 194 S HA -0.221 4.252 4.470 0.004 0.000 0.222 194 S C 2.295 176.835 174.600 -0.100 0.000 1.038 194 S CA 1.963 60.089 58.200 -0.123 0.000 1.051 194 S CB -0.368 62.776 63.200 -0.093 0.000 0.944 194 S HN 0.478 nan 8.310 nan 0.000 0.433 195 A N 0.374 123.163 122.820 -0.052 0.000 1.903 195 A HA -0.191 4.131 4.320 0.004 0.000 0.219 195 A C 2.105 179.686 177.584 -0.005 0.000 1.191 195 A CA 2.243 54.265 52.037 -0.025 0.000 0.638 195 A CB -1.470 17.529 19.000 -0.003 0.000 0.823 195 A HN 0.824 nan 8.150 nan 0.000 0.451 196 Y N -0.091 120.143 120.300 -0.110 0.000 2.181 196 Y HA -0.168 4.384 4.550 0.004 0.000 0.288 196 Y C 2.323 178.099 175.900 -0.206 0.000 1.146 196 Y CA 2.038 60.085 58.100 -0.087 0.000 1.164 196 Y CB -0.391 38.045 38.460 -0.040 0.000 0.982 196 Y HN 0.298 nan 8.280 nan 0.000 0.515 197 M N -0.143 119.155 119.600 -0.504 0.000 2.213 197 M HA -0.231 4.252 4.480 0.004 0.000 0.263 197 M C 1.845 177.780 176.300 -0.609 0.000 1.062 197 M CA 1.835 56.457 55.300 -1.129 0.000 1.105 197 M CB -0.179 31.885 32.600 -0.894 0.000 1.385 197 M HN 0.149 nan 8.290 nan 0.000 0.417 198 K N -0.104 120.118 120.400 -0.295 0.000 2.305 198 K HA 0.020 4.342 4.320 0.004 0.000 0.199 198 K C 1.047 177.592 176.600 -0.090 0.000 1.047 198 K CA 0.342 56.544 56.287 -0.141 0.000 0.976 198 K CB 0.078 32.526 32.500 -0.088 0.000 0.765 198 K HN 0.337 nan 8.250 nan 0.000 0.474 199 S N 0.289 115.922 115.700 -0.112 0.000 2.596 199 S HA -0.013 4.460 4.470 0.004 0.000 0.260 199 S C 1.149 175.734 174.600 -0.025 0.000 1.336 199 S CA -0.146 58.024 58.200 -0.050 0.000 0.993 199 S CB 1.333 64.523 63.200 -0.016 0.000 0.923 199 S HN 0.207 nan 8.310 nan 0.000 0.567 200 S N 0.088 115.792 115.700 0.007 0.000 2.603 200 S HA 0.126 4.598 4.470 0.004 0.000 0.220 200 S C 1.372 175.996 174.600 0.040 0.000 0.967 200 S CA -0.358 57.857 58.200 0.026 0.000 0.920 200 S CB -0.382 62.832 63.200 0.023 0.000 0.773 200 S HN 0.734 nan 8.310 nan 0.000 0.529 201 R N -0.348 120.176 120.500 0.039 0.000 2.200 201 R HA 0.252 4.594 4.340 0.004 0.000 0.208 201 R C 0.029 176.365 176.300 0.059 0.000 1.033 201 R CA -0.095 56.065 56.100 0.100 0.000 1.000 201 R CB -0.179 30.265 30.300 0.240 0.000 0.906 201 R HN 0.422 nan 8.270 nan 0.000 0.462 202 F N 1.740 121.477 119.950 -0.354 0.000 2.629 202 F HA -0.027 4.503 4.527 0.003 0.000 0.377 202 F C 0.180 175.943 175.800 -0.062 0.000 1.101 202 F CA -0.242 57.530 58.000 -0.380 0.000 1.301 202 F CB 0.443 39.243 39.000 -0.334 0.000 1.062 202 F HN -0.143 nan 8.300 nan 0.000 0.583 203 L N 9.387 130.425 121.223 -0.309 0.000 2.470 203 L HA 0.451 4.794 4.340 0.004 0.000 0.256 203 L C -2.348 174.322 176.870 -0.333 0.000 1.357 203 L CA -1.269 53.439 54.840 -0.220 0.000 0.902 203 L CB 0.951 43.018 42.059 0.013 0.000 1.121 203 L HN 0.317 nan 8.230 nan 0.000 0.507 204 P HA 0.094 nan 4.420 nan 0.000 0.240 204 P C -0.681 176.412 177.300 -0.344 0.000 1.190 204 P CA 0.473 63.256 63.100 -0.528 0.000 0.781 204 P CB 0.180 31.554 31.700 -0.544 0.000 0.931 205 R N -2.227 118.118 120.500 -0.258 0.000 2.663 205 R HA 0.517 4.860 4.340 0.004 0.000 0.267 205 R C -3.358 172.848 176.300 -0.156 0.000 1.038 205 R CA -2.198 53.768 56.100 -0.224 0.000 0.886 205 R CB -0.549 29.613 30.300 -0.230 0.000 1.249 205 R HN -0.306 nan 8.270 nan 0.000 0.463 206 P HA -0.009 nan 4.420 nan 0.000 0.267 206 P C 0.805 177.963 177.300 -0.237 0.000 1.200 206 P CA -0.414 62.566 63.100 -0.200 0.000 0.772 206 P CB 0.696 32.307 31.700 -0.148 0.000 0.855 207 V N 1.184 120.876 119.914 -0.369 0.000 2.323 207 V HA -0.097 4.026 4.120 0.004 0.000 0.244 207 V C 0.816 176.574 176.094 -0.560 0.000 1.041 207 V CA 1.733 63.711 62.300 -0.537 0.000 1.025 207 V CB -0.726 30.647 31.823 -0.750 0.000 0.656 207 V HN 0.390 nan 8.190 nan 0.000 0.451 208 F N -0.805 119.083 119.950 -0.103 0.000 2.631 208 F HA 0.578 5.103 4.527 -0.003 0.000 0.350 208 F C 0.824 176.542 175.800 -0.136 0.000 1.080 208 F CA -0.762 57.194 58.000 -0.074 0.000 1.026 208 F CB 0.841 39.670 39.000 -0.284 0.000 1.347 208 F HN -0.069 nan 8.300 nan 0.000 0.501 209 S N 0.112 115.890 115.700 0.130 0.000 2.626 209 S HA 0.187 4.660 4.470 0.004 0.000 0.257 209 S C 0.873 175.365 174.600 -0.180 0.000 1.288 209 S CA -0.391 57.751 58.200 -0.097 0.000 0.980 209 S CB 0.620 63.699 63.200 -0.201 0.000 0.975 209 S HN 0.643 nan 8.310 nan 0.000 0.577 210 K N 0.071 120.336 120.400 -0.225 0.000 2.209 210 K HA 0.010 4.332 4.320 0.004 0.000 0.204 210 K C 1.996 178.417 176.600 -0.297 0.000 1.048 210 K CA 1.439 57.627 56.287 -0.165 0.000 0.940 210 K CB -0.428 32.078 32.500 0.011 0.000 0.729 210 K HN 0.603 nan 8.250 nan 0.000 0.451 211 M N 0.875 120.120 119.600 -0.591 0.000 2.530 211 M HA -0.099 4.383 4.480 0.004 0.000 0.261 211 M C 0.755 176.887 176.300 -0.280 0.000 1.067 211 M CA 0.444 55.351 55.300 -0.654 0.000 1.071 211 M CB -0.228 32.078 32.600 -0.490 0.000 1.405 211 M HN 0.065 nan 8.290 nan 0.000 0.478 212 A N -0.180 122.415 122.820 -0.374 0.000 2.332 212 A HA 0.303 4.626 4.320 0.004 0.000 0.258 212 A C 1.109 178.528 177.584 -0.274 0.000 1.087 212 A CA -0.566 51.169 52.037 -0.504 0.000 0.802 212 A CB 0.598 19.196 19.000 -0.670 0.000 1.042 212 A HN 0.068 nan 8.150 nan 0.000 0.489 213 V N -0.584 119.167 119.914 -0.271 0.000 2.992 213 V HA 0.059 4.182 4.120 0.004 0.000 0.250 213 V C 0.247 176.160 176.094 -0.302 0.000 1.090 213 V CA 0.947 63.111 62.300 -0.226 0.000 1.101 213 V CB -0.460 31.252 31.823 -0.184 0.000 0.743 213 V HN 0.786 nan 8.190 nan 0.000 0.468 214 W N -0.796 120.166 121.300 -0.564 0.000 2.915 214 W HA 0.575 5.236 4.660 0.001 0.000 0.337 214 W C 0.807 177.215 176.519 -0.185 0.000 1.102 214 W CA 0.023 57.087 57.345 -0.468 0.000 1.224 214 W CB 1.681 30.699 29.460 -0.736 0.000 1.416 214 W HN 0.166 nan 8.180 nan 0.000 0.503 215 G N 3.458 111.631 108.800 -1.046 0.000 2.179 215 G HA2 -0.461 3.502 3.960 0.004 0.000 0.257 215 G HA3 -0.461 3.502 3.960 0.004 0.000 0.257 215 G C 0.564 175.221 174.900 -0.404 0.000 1.010 215 G CA 0.891 45.433 45.100 -0.930 0.000 0.736 215 G HN 0.931 nan 8.290 nan 0.000 0.513 216 N N -1.543 116.960 118.700 -0.328 0.000 2.412 216 N HA 0.160 4.902 4.740 0.004 0.000 0.184 216 N C 1.158 176.541 175.510 -0.211 0.000 1.101 216 N CA 0.233 53.145 53.050 -0.229 0.000 0.881 216 N CB 0.316 38.677 38.487 -0.210 0.000 0.969 216 N HN 0.281 nan 8.380 nan 0.000 0.459 217 K N 0.000 120.238 120.400 -0.270 0.000 2.780 217 K HA 0.000 4.323 4.320 0.004 0.000 0.191 217 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 217 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543