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 3bxo_1_B DATA FIRST_RESID 2 DATA SEQUENCE YEVDHADVYD LFYLGRGKDY AAEASDIADL VRSRTPEASS LLDVACGTGT DATA SEQUENCE HLEHFTKEFG DTAGLELSED MLTHARKRLP DATLHQGDMR DFRLGRKFSA DATA SEQUENCE VVSMFSSVGY LKTTEELGAA VASFAEHLEP GGVVVVEPWW FPETFADGWV DATA SEQUENCE SADVVRRDGR TVARVSHSVR EGNATRMEVH FTVADPGKGV RHFSDVHLIT DATA SEQUENCE LFHQAEYEAA FTAAGLRVEY LEGGPSGRGL FVGVPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.924 175.900 0.039 0.000 1.272 2 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 2 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 3 E N 4.523 124.513 120.200 -0.350 0.000 2.336 3 E HA 0.751 5.100 4.350 -0.002 0.000 0.267 3 E C -1.169 175.160 176.600 -0.452 0.000 0.906 3 E CA -0.966 55.247 56.400 -0.312 0.000 0.781 3 E CB 2.892 32.499 29.700 -0.156 0.000 1.261 3 E HN 0.548 nan 8.360 nan 0.000 0.436 4 V N -1.792 117.946 119.914 -0.292 0.000 2.656 4 V HA 0.411 4.530 4.120 -0.002 0.000 0.307 4 V C -0.125 175.890 176.094 -0.132 0.000 1.051 4 V CA -1.017 61.148 62.300 -0.225 0.000 0.893 4 V CB 2.059 33.798 31.823 -0.141 0.000 0.999 4 V HN 0.629 nan 8.190 nan 0.000 0.426 5 D N 2.803 123.123 120.400 -0.134 0.000 2.346 5 D HA 0.149 4.788 4.640 -0.002 0.000 0.260 5 D C 0.995 177.179 176.300 -0.194 0.000 1.252 5 D CA 0.173 54.087 54.000 -0.144 0.000 0.895 5 D CB 0.576 41.340 40.800 -0.060 0.000 1.097 5 D HN 0.838 nan 8.370 nan 0.000 0.489 6 H N 2.794 121.534 119.070 -0.551 0.000 2.289 6 H HA -0.194 4.361 4.556 -0.002 0.000 0.296 6 H C 1.919 176.556 175.328 -1.152 0.000 1.091 6 H CA 1.272 56.779 56.048 -0.901 0.000 1.274 6 H CB 0.285 29.406 29.762 -1.069 0.000 1.364 6 H HN 0.578 nan 8.280 nan 0.000 0.490 7 A N 1.049 123.411 122.820 -0.763 0.000 1.972 7 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 7 A C 1.764 179.117 177.584 -0.384 0.000 1.169 7 A CA 1.745 53.348 52.037 -0.724 0.000 0.635 7 A CB -0.148 18.356 19.000 -0.828 0.000 0.810 7 A HN 0.320 nan 8.150 nan 0.000 0.446 8 D N -0.421 119.834 120.400 -0.241 0.000 2.178 8 D HA -0.064 4.575 4.640 -0.002 0.000 0.202 8 D C 2.020 178.287 176.300 -0.056 0.000 0.974 8 D CA 1.045 55.010 54.000 -0.058 0.000 0.841 8 D CB -0.162 40.637 40.800 -0.002 0.000 0.953 8 D HN 0.227 nan 8.370 nan 0.000 0.478 9 V N 0.862 120.667 119.914 -0.181 0.000 2.307 9 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 9 V C 2.086 178.203 176.094 0.039 0.000 1.045 9 V CA 1.291 63.530 62.300 -0.103 0.000 1.024 9 V CB -0.624 31.092 31.823 -0.178 0.000 0.651 9 V HN 0.139 nan 8.190 nan 0.000 0.449 10 Y N 0.571 120.858 120.300 -0.022 0.000 2.165 10 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 10 Y C 2.413 178.567 175.900 0.424 0.000 1.155 10 Y CA 1.110 59.333 58.100 0.205 0.000 1.164 10 Y CB -1.259 37.342 38.460 0.234 0.000 0.978 10 Y HN 0.321 nan 8.280 nan 0.000 0.513 11 D N -0.209 120.430 120.400 0.398 0.000 2.092 11 D HA -0.174 4.465 4.640 -0.002 0.000 0.193 11 D C 2.290 178.749 176.300 0.266 0.000 0.994 11 D CA 1.128 55.300 54.000 0.287 0.000 0.828 11 D CB -0.573 40.299 40.800 0.119 0.000 0.963 11 D HN 0.238 nan 8.370 nan 0.000 0.450 12 L N -0.410 120.939 121.223 0.210 0.000 2.046 12 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 12 L C 2.063 179.054 176.870 0.202 0.000 1.077 12 L CA 1.261 56.203 54.840 0.171 0.000 0.747 12 L CB -0.467 41.681 42.059 0.148 0.000 0.896 12 L HN 0.017 nan 8.230 nan 0.000 0.432 13 F N -0.543 119.508 119.950 0.169 0.000 2.065 13 F HA -0.324 4.202 4.527 -0.002 0.000 0.298 13 F C 2.062 177.892 175.800 0.050 0.000 1.112 13 F CA 1.970 60.039 58.000 0.115 0.000 1.212 13 F CB -0.686 38.406 39.000 0.153 0.000 0.975 13 F HN 0.125 nan 8.300 nan 0.000 0.476 14 Y N 0.189 120.592 120.300 0.172 0.000 2.293 14 Y HA -0.161 4.388 4.550 -0.002 0.000 0.291 14 Y C 2.335 178.227 175.900 -0.014 0.000 1.137 14 Y CA 1.409 59.547 58.100 0.063 0.000 1.202 14 Y CB -0.682 37.991 38.460 0.356 0.000 0.990 14 Y HN 0.096 nan 8.280 nan 0.000 0.537 15 L N -1.222 120.096 121.223 0.159 0.000 2.005 15 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 15 L C 2.722 179.584 176.870 -0.014 0.000 1.072 15 L CA 1.379 56.272 54.840 0.088 0.000 0.744 15 L CB -1.217 40.891 42.059 0.082 0.000 0.895 15 L HN 0.292 nan 8.230 nan 0.000 0.433 16 G N -0.462 108.298 108.800 -0.067 0.000 2.442 16 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.219 16 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.219 16 G C 1.764 176.555 174.900 -0.181 0.000 1.141 16 G CA 0.503 45.540 45.100 -0.105 0.000 0.763 16 G HN 0.233 nan 8.290 nan 0.000 0.554 17 R N 0.200 120.490 120.500 -0.349 0.000 2.189 17 R HA 0.069 4.408 4.340 -0.002 0.000 0.223 17 R C 1.729 177.951 176.300 -0.129 0.000 1.092 17 R CA 0.985 56.883 56.100 -0.336 0.000 0.989 17 R CB -0.216 29.744 30.300 -0.566 0.000 0.876 17 R HN 0.459 nan 8.270 nan 0.000 0.457 18 G N 0.984 109.734 108.800 -0.083 0.000 2.138 18 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.193 18 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.193 18 G C -0.219 174.656 174.900 -0.042 0.000 0.998 18 G CA 0.004 45.078 45.100 -0.044 0.000 0.668 18 G HN 0.333 nan 8.290 nan 0.000 0.516 19 K N 0.806 121.189 120.400 -0.029 0.000 2.379 19 K HA 0.358 4.677 4.320 -0.002 0.000 0.284 19 K C -0.903 175.627 176.600 -0.117 0.000 1.044 19 K CA -0.342 55.876 56.287 -0.116 0.000 0.974 19 K CB 0.411 32.831 32.500 -0.133 0.000 0.962 19 K HN 0.026 nan 8.250 nan 0.000 0.474 20 D N 4.707 125.001 120.400 -0.176 0.000 2.493 20 D HA 0.088 4.727 4.640 -0.002 0.000 0.235 20 D C 0.206 176.387 176.300 -0.198 0.000 1.117 20 D CA -0.317 53.602 54.000 -0.135 0.000 0.930 20 D CB 0.097 40.826 40.800 -0.118 0.000 1.010 20 D HN 0.497 nan 8.370 nan 0.000 0.514 21 Y N 1.826 121.964 120.300 -0.269 0.000 2.207 21 Y HA -0.189 4.360 4.550 -0.002 0.000 0.287 21 Y C 2.393 178.018 175.900 -0.459 0.000 1.156 21 Y CA 1.481 59.353 58.100 -0.379 0.000 1.182 21 Y CB -0.149 38.028 38.460 -0.472 0.000 0.979 21 Y HN 0.505 nan 8.280 nan 0.000 0.521 22 A N 0.040 122.548 122.820 -0.519 0.000 1.858 22 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 22 A C 2.451 179.820 177.584 -0.360 0.000 1.190 22 A CA 1.925 53.451 52.037 -0.851 0.000 0.617 22 A CB -1.311 17.269 19.000 -0.701 0.000 0.827 22 A HN 0.399 nan 8.150 nan 0.000 0.443 23 A N -0.457 122.227 122.820 -0.227 0.000 1.902 23 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 23 A C 1.941 179.457 177.584 -0.113 0.000 1.181 23 A CA 1.679 53.633 52.037 -0.139 0.000 0.623 23 A CB -0.538 18.393 19.000 -0.114 0.000 0.818 23 A HN 0.643 nan 8.150 nan 0.000 0.443 24 E N -0.352 119.774 120.200 -0.123 0.000 2.051 24 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 24 E C 2.341 178.922 176.600 -0.032 0.000 0.991 24 E CA 0.987 57.344 56.400 -0.072 0.000 0.799 24 E CB -0.280 29.388 29.700 -0.053 0.000 0.748 24 E HN 0.612 nan 8.360 nan 0.000 0.449 25 A N 0.733 123.502 122.820 -0.085 0.000 1.933 25 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 25 A C 2.240 179.847 177.584 0.038 0.000 1.175 25 A CA 1.739 53.616 52.037 -0.267 0.000 0.628 25 A CB -0.554 18.027 19.000 -0.698 0.000 0.814 25 A HN 0.210 nan 8.150 nan 0.000 0.444 26 S N -0.285 115.395 115.700 -0.033 0.000 2.356 26 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 26 S C 1.674 176.303 174.600 0.048 0.000 1.032 26 S CA 1.677 59.881 58.200 0.006 0.000 1.005 26 S CB -0.476 62.699 63.200 -0.042 0.000 0.867 26 S HN 0.588 nan 8.310 nan 0.000 0.449 27 D N 1.281 121.696 120.400 0.025 0.000 2.117 27 D HA -0.046 4.593 4.640 -0.002 0.000 0.198 27 D C 1.982 178.328 176.300 0.077 0.000 0.982 27 D CA 0.825 54.842 54.000 0.027 0.000 0.828 27 D CB -0.347 40.446 40.800 -0.012 0.000 0.967 27 D HN 0.349 nan 8.370 nan 0.000 0.464 28 I N 1.407 122.060 120.570 0.138 0.000 2.286 28 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 28 I C 2.470 178.734 176.117 0.244 0.000 1.115 28 I CA 0.562 61.974 61.300 0.186 0.000 1.392 28 I CB -1.289 36.897 38.000 0.310 0.000 1.065 28 I HN -0.123 nan 8.210 nan 0.000 0.418 29 A N 0.578 123.611 122.820 0.355 0.000 1.908 29 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 29 A C 2.014 179.759 177.584 0.268 0.000 1.181 29 A CA 2.047 54.321 52.037 0.395 0.000 0.627 29 A CB -0.596 18.524 19.000 0.200 0.000 0.818 29 A HN 0.374 nan 8.150 nan 0.000 0.445 30 D N -0.736 119.750 120.400 0.144 0.000 2.224 30 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 30 D C 1.813 178.165 176.300 0.085 0.000 0.965 30 D CA 0.885 54.943 54.000 0.097 0.000 0.852 30 D CB -0.181 40.648 40.800 0.050 0.000 0.947 30 D HN 0.354 nan 8.370 nan 0.000 0.494 31 L N 0.767 122.036 121.223 0.078 0.000 2.046 31 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 31 L C 2.211 179.113 176.870 0.053 0.000 1.077 31 L CA 1.297 56.164 54.840 0.044 0.000 0.747 31 L CB -0.584 41.489 42.059 0.023 0.000 0.896 31 L HN -0.170 nan 8.230 nan 0.000 0.432 32 V N 0.103 120.066 119.914 0.082 0.000 2.287 32 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 32 V C 2.744 178.881 176.094 0.072 0.000 1.053 32 V CA 2.210 64.544 62.300 0.056 0.000 1.027 32 V CB -0.599 31.256 31.823 0.053 0.000 0.646 32 V HN 0.477 nan 8.190 nan 0.000 0.447 33 R N 0.531 121.109 120.500 0.131 0.000 2.148 33 R HA -0.110 4.229 4.340 -0.002 0.000 0.227 33 R C 2.450 178.792 176.300 0.069 0.000 1.103 33 R CA 1.415 57.585 56.100 0.117 0.000 0.983 33 R CB -0.444 29.939 30.300 0.139 0.000 0.874 33 R HN 0.709 nan 8.270 nan 0.000 0.451 34 S N 0.103 115.836 115.700 0.055 0.000 2.474 34 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 34 S C 1.771 176.388 174.600 0.029 0.000 0.997 34 S CA 0.728 58.948 58.200 0.034 0.000 0.949 34 S CB 0.122 63.335 63.200 0.022 0.000 0.766 34 S HN 0.115 nan 8.310 nan 0.000 0.517 35 R N 0.580 121.099 120.500 0.032 0.000 2.250 35 R HA 0.340 4.679 4.340 -0.002 0.000 0.194 35 R C -0.013 176.304 176.300 0.028 0.000 0.927 35 R CA 0.711 56.828 56.100 0.027 0.000 1.052 35 R CB 0.069 30.385 30.300 0.027 0.000 1.055 35 R HN 0.387 nan 8.270 nan 0.000 0.537 36 T N 1.380 115.952 114.554 0.031 0.000 3.198 36 T HA 0.235 4.584 4.350 -0.002 0.000 0.352 36 T C -2.387 172.342 174.700 0.048 0.000 1.197 36 T CA -1.234 60.883 62.100 0.027 0.000 1.427 36 T CB 1.986 70.856 68.868 0.004 0.000 0.983 36 T HN -0.126 nan 8.240 nan 0.000 0.560 37 P HA -0.130 nan 4.420 nan 0.000 0.216 37 P C 0.744 178.090 177.300 0.077 0.000 1.157 37 P CA 1.307 64.444 63.100 0.061 0.000 0.880 37 P CB 0.239 31.965 31.700 0.044 0.000 0.791 38 E N -1.020 119.218 120.200 0.063 0.000 2.349 38 E HA 0.338 4.687 4.350 -0.002 0.000 0.201 38 E C 0.105 176.754 176.600 0.082 0.000 1.087 38 E CA -0.404 56.039 56.400 0.073 0.000 1.128 38 E CB -0.501 29.231 29.700 0.052 0.000 1.188 38 E HN 0.138 nan 8.360 nan 0.000 0.445 39 A N 1.081 123.953 122.820 0.086 0.000 2.580 39 A HA 0.082 4.401 4.320 -0.002 0.000 0.244 39 A C 1.085 178.729 177.584 0.100 0.000 1.045 39 A CA 0.711 52.759 52.037 0.018 0.000 0.761 39 A CB 0.094 19.048 19.000 -0.077 0.000 0.962 39 A HN 0.328 nan 8.150 nan 0.000 0.512 40 S N 0.295 116.013 115.700 0.031 0.000 2.733 40 S HA 0.377 4.846 4.470 -0.002 0.000 0.247 40 S C 0.287 174.948 174.600 0.102 0.000 1.043 40 S CA 0.372 58.648 58.200 0.126 0.000 1.066 40 S CB -0.325 62.932 63.200 0.094 0.000 1.045 40 S HN 1.665 nan 8.310 nan 0.000 0.586 41 S N 0.851 116.542 115.700 -0.016 0.000 2.588 41 S HA 0.834 5.303 4.470 -0.002 0.000 0.275 41 S C -1.273 173.314 174.600 -0.020 0.000 1.130 41 S CA -0.811 57.438 58.200 0.081 0.000 0.855 41 S CB 2.089 65.356 63.200 0.113 0.000 1.116 41 S HN 0.630 nan 8.310 nan 0.000 0.472 42 L N 1.500 122.777 121.223 0.091 0.000 2.513 42 L HA 0.754 5.092 4.340 -0.002 0.000 0.261 42 L C -2.252 174.430 176.870 -0.314 0.000 0.945 42 L CA -0.920 53.810 54.840 -0.184 0.000 0.848 42 L CB 1.914 43.733 42.059 -0.400 0.000 1.334 42 L HN 0.860 nan 8.230 nan 0.000 0.407 43 L N 3.715 124.527 121.223 -0.684 0.000 2.313 43 L HA 0.583 4.922 4.340 -0.002 0.000 0.283 43 L C -1.102 175.459 176.870 -0.515 0.000 1.013 43 L CA 0.153 54.465 54.840 -0.880 0.000 0.816 43 L CB 1.488 42.706 42.059 -1.403 0.000 1.236 43 L HN 0.618 nan 8.230 nan 0.000 0.419 44 D N 4.253 124.456 120.400 -0.329 0.000 2.427 44 D HA 0.243 4.882 4.640 -0.002 0.000 0.226 44 D C -0.977 175.191 176.300 -0.220 0.000 1.076 44 D CA -0.179 53.706 54.000 -0.192 0.000 0.849 44 D CB 1.198 42.025 40.800 0.045 0.000 1.052 44 D HN 0.315 nan 8.370 nan 0.000 0.515 45 V N 3.397 123.127 119.914 -0.306 0.000 2.455 45 V HA 0.482 4.601 4.120 -0.002 0.000 0.273 45 V C 0.813 176.827 176.094 -0.134 0.000 1.045 45 V CA 0.011 62.126 62.300 -0.308 0.000 0.976 45 V CB 0.442 31.989 31.823 -0.461 0.000 0.993 45 V HN 0.881 nan 8.190 nan 0.000 0.475 46 A N 3.609 126.373 122.820 -0.093 0.000 2.734 46 A HA -0.180 4.139 4.320 -0.002 0.000 0.294 46 A C 1.232 178.836 177.584 0.032 0.000 1.455 46 A CA 0.463 52.491 52.037 -0.015 0.000 0.730 46 A CB -2.064 16.957 19.000 0.034 0.000 1.077 46 A HN 1.831 nan 8.150 nan 0.000 0.448 47 C N -1.127 118.186 119.300 0.020 0.000 2.466 47 C HA 0.439 4.898 4.460 -0.002 0.000 0.283 47 C C 2.446 177.492 174.990 0.093 0.000 1.472 47 C CA 0.406 59.472 59.018 0.080 0.000 1.765 47 C CB -1.724 26.050 27.740 0.057 0.000 1.724 47 C HN 2.725 nan 8.230 nan 0.000 0.560 48 G N 1.573 110.411 108.800 0.064 0.000 2.574 48 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.286 48 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.286 48 G C 0.743 175.663 174.900 0.033 0.000 1.212 48 G CA 1.796 46.930 45.100 0.056 0.000 0.979 48 G HN 1.328 nan 8.290 nan 0.000 0.557 49 T N -1.359 113.202 114.554 0.012 0.000 3.219 49 T HA 0.470 4.819 4.350 -0.002 0.000 0.249 49 T C 2.173 176.860 174.700 -0.021 0.000 1.099 49 T CA 1.393 63.498 62.100 0.009 0.000 0.988 49 T CB -0.115 68.751 68.868 -0.005 0.000 0.999 49 T HN 2.753 nan 8.240 nan 0.000 0.550 50 G N 0.891 109.679 108.800 -0.020 0.000 2.159 50 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.256 50 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.256 50 G C 0.932 175.781 174.900 -0.084 0.000 0.977 50 G CA 0.552 45.639 45.100 -0.021 0.000 0.652 50 G HN 0.580 nan 8.290 nan 0.000 0.531 51 T N -0.093 114.323 114.554 -0.231 0.000 2.607 51 T HA -0.196 4.152 4.350 -0.002 0.000 0.267 51 T C 1.750 176.372 174.700 -0.130 0.000 1.049 51 T CA 2.075 63.960 62.100 -0.357 0.000 1.162 51 T CB -0.434 67.889 68.868 -0.908 0.000 0.863 51 T HN 0.688 nan 8.240 nan 0.000 0.424 52 H N 0.325 119.395 119.070 -0.000 0.000 2.387 52 H HA 0.082 4.637 4.556 -0.002 0.000 0.299 52 H C 2.171 177.407 175.328 -0.154 0.000 1.090 52 H CA 0.881 56.873 56.048 -0.094 0.000 1.332 52 H CB -0.268 29.457 29.762 -0.062 0.000 1.386 52 H HN 0.074 nan 8.280 nan 0.000 0.516 53 L N 1.183 122.512 121.223 0.177 0.000 2.127 53 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 53 L C 2.168 179.104 176.870 0.110 0.000 1.089 53 L CA 1.711 56.685 54.840 0.225 0.000 0.757 53 L CB -0.423 41.732 42.059 0.161 0.000 0.899 53 L HN 0.324 nan 8.230 nan 0.000 0.434 54 E N -1.617 118.560 120.200 -0.038 0.000 2.107 54 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 54 E C 1.937 178.386 176.600 -0.252 0.000 0.982 54 E CA 1.273 57.565 56.400 -0.180 0.000 0.809 54 E CB -0.061 29.436 29.700 -0.337 0.000 0.756 54 E HN 0.721 nan 8.360 nan 0.000 0.459 55 H N -1.323 117.704 119.070 -0.073 0.000 2.403 55 H HA -0.012 4.543 4.556 -0.002 0.000 0.298 55 H C 1.604 176.921 175.328 -0.018 0.000 1.059 55 H CA 1.300 57.289 56.048 -0.098 0.000 1.363 55 H CB -0.004 29.649 29.762 -0.182 0.000 1.410 55 H HN 0.150 nan 8.280 nan 0.000 0.528 56 F N 0.627 120.696 119.950 0.198 0.000 2.269 56 F HA -0.174 4.352 4.527 -0.002 0.000 0.301 56 F C 2.373 178.273 175.800 0.168 0.000 1.082 56 F CA 1.179 59.301 58.000 0.203 0.000 1.360 56 F CB -0.908 38.240 39.000 0.247 0.000 1.041 56 F HN 0.096 nan 8.300 nan 0.000 0.512 57 T N -0.054 114.669 114.554 0.282 0.000 2.746 57 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 57 T C 1.902 176.665 174.700 0.105 0.000 1.039 57 T CA 1.314 63.519 62.100 0.176 0.000 1.142 57 T CB -0.170 68.758 68.868 0.100 0.000 0.866 57 T HN 0.270 nan 8.240 nan 0.000 0.444 58 K N 0.625 121.058 120.400 0.055 0.000 2.296 58 K HA 0.059 4.378 4.320 -0.002 0.000 0.200 58 K C 2.179 178.761 176.600 -0.029 0.000 1.048 58 K CA 0.507 56.802 56.287 0.013 0.000 0.966 58 K CB 0.091 32.593 32.500 0.003 0.000 0.754 58 K HN 0.205 nan 8.250 nan 0.000 0.466 59 E N 0.234 120.407 120.200 -0.045 0.000 2.046 59 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 59 E C 1.266 177.530 176.600 -0.560 0.000 0.982 59 E CA 1.269 57.465 56.400 -0.340 0.000 0.800 59 E CB 0.087 29.571 29.700 -0.359 0.000 0.756 59 E HN 0.274 nan 8.360 nan 0.000 0.449 60 F N -1.681 118.347 119.950 0.130 0.000 2.767 60 F HA 0.310 4.835 4.527 -0.002 0.000 0.323 60 F C 1.680 177.531 175.800 0.085 0.000 1.091 60 F CA 0.422 58.480 58.000 0.096 0.000 1.192 60 F CB 0.772 39.825 39.000 0.088 0.000 1.056 60 F HN 0.134 nan 8.300 nan 0.000 0.571 61 G N 0.355 109.285 108.800 0.217 0.000 4.655 61 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.220 61 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.220 61 G C 0.221 175.217 174.900 0.161 0.000 1.403 61 G CA 0.363 45.555 45.100 0.154 0.000 0.931 61 G HN 0.323 nan 8.290 nan 0.000 0.654 62 D N 2.759 123.265 120.400 0.177 0.000 2.402 62 D HA 0.525 5.164 4.640 -0.002 0.000 0.235 62 D C 0.751 177.184 176.300 0.223 0.000 1.226 62 D CA 0.926 55.022 54.000 0.161 0.000 0.918 62 D CB -0.109 40.763 40.800 0.119 0.000 1.043 62 D HN 0.773 nan 8.370 nan 0.000 0.506 63 T N 0.144 114.828 114.554 0.217 0.000 2.901 63 T HA 0.901 5.250 4.350 -0.002 0.000 0.293 63 T C -0.638 174.185 174.700 0.206 0.000 1.084 63 T CA -0.906 61.328 62.100 0.223 0.000 1.008 63 T CB 1.839 70.827 68.868 0.201 0.000 1.170 63 T HN 0.352 nan 8.240 nan 0.000 0.509 64 A N -0.150 122.748 122.820 0.129 0.000 2.609 64 A HA 0.969 5.288 4.320 -0.002 0.000 0.291 64 A C -0.314 177.260 177.584 -0.017 0.000 1.096 64 A CA -0.540 51.560 52.037 0.104 0.000 0.684 64 A CB 1.404 20.577 19.000 0.288 0.000 1.282 64 A HN 1.561 nan 8.150 nan 0.000 0.412 65 G N -0.687 108.113 108.800 -0.000 0.000 2.519 65 G HA2 0.677 4.635 3.960 -0.002 0.000 0.307 65 G HA3 0.677 4.635 3.960 -0.002 0.000 0.307 65 G C -1.797 173.083 174.900 -0.034 0.000 1.266 65 G CA -0.488 44.587 45.100 -0.041 0.000 0.970 65 G HN 1.320 nan 8.290 nan 0.000 0.481 66 L N 0.399 121.548 121.223 -0.123 0.000 2.385 66 L HA 0.817 5.156 4.340 -0.002 0.000 0.273 66 L C -0.849 175.952 176.870 -0.114 0.000 0.990 66 L CA -0.611 54.134 54.840 -0.158 0.000 0.821 66 L CB 2.023 43.815 42.059 -0.446 0.000 1.279 66 L HN 0.436 nan 8.230 nan 0.000 0.412 67 E N 3.144 123.308 120.200 -0.060 0.000 2.366 67 E HA 0.222 4.571 4.350 -0.002 0.000 0.278 67 E C -0.445 176.144 176.600 -0.019 0.000 0.923 67 E CA -0.471 55.907 56.400 -0.036 0.000 0.761 67 E CB 2.387 32.079 29.700 -0.013 0.000 1.231 67 E HN 0.684 nan 8.360 nan 0.000 0.443 68 L N 1.870 123.084 121.223 -0.016 0.000 2.307 68 L HA 0.181 4.520 4.340 -0.002 0.000 0.211 68 L C 0.814 177.683 176.870 -0.003 0.000 1.099 68 L CA 1.063 55.902 54.840 -0.002 0.000 0.816 68 L CB 0.190 42.249 42.059 0.001 0.000 0.952 68 L HN 0.314 nan 8.230 nan 0.000 0.455 69 S N -0.043 115.652 115.700 -0.010 0.000 2.448 69 S HA 0.091 4.560 4.470 -0.002 0.000 0.279 69 S C 1.166 175.772 174.600 0.009 0.000 1.195 69 S CA -0.512 57.685 58.200 -0.005 0.000 1.051 69 S CB 0.229 63.422 63.200 -0.012 0.000 0.948 69 S HN 0.294 nan 8.310 nan 0.000 0.493 70 E N 3.702 123.907 120.200 0.009 0.000 2.110 70 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 70 E C 1.284 177.904 176.600 0.032 0.000 0.988 70 E CA 1.256 57.664 56.400 0.013 0.000 0.804 70 E CB -0.179 29.524 29.700 0.004 0.000 0.745 70 E HN 0.876 nan 8.360 nan 0.000 0.458 71 D N -0.057 120.367 120.400 0.040 0.000 2.084 71 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 71 D C 1.880 178.290 176.300 0.183 0.000 0.990 71 D CA 1.059 55.118 54.000 0.098 0.000 0.826 71 D CB 0.069 40.898 40.800 0.048 0.000 0.971 71 D HN -0.051 nan 8.370 nan 0.000 0.453 72 M N -0.047 119.599 119.600 0.077 0.000 2.080 72 M HA -0.119 4.360 4.480 -0.002 0.000 0.260 72 M C 2.420 178.781 176.300 0.102 0.000 1.068 72 M CA 1.110 56.447 55.300 0.062 0.000 1.109 72 M CB -1.099 31.514 32.600 0.021 0.000 1.342 72 M HN 0.197 nan 8.290 nan 0.000 0.405 73 L N -0.856 120.405 121.223 0.063 0.000 2.083 73 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 73 L C 2.341 179.229 176.870 0.031 0.000 1.083 73 L CA 1.224 56.086 54.840 0.036 0.000 0.752 73 L CB -0.845 41.221 42.059 0.012 0.000 0.899 73 L HN 0.309 nan 8.230 nan 0.000 0.433 74 T N -2.010 112.566 114.554 0.037 0.000 2.788 74 T HA -0.190 4.159 4.350 -0.002 0.000 0.268 74 T C 1.666 176.301 174.700 -0.109 0.000 1.044 74 T CA 1.409 63.477 62.100 -0.054 0.000 1.139 74 T CB -0.240 68.566 68.868 -0.104 0.000 0.867 74 T HN 0.411 nan 8.240 nan 0.000 0.454 75 H N 0.878 119.923 119.070 -0.042 0.000 2.395 75 H HA 0.323 4.878 4.556 -0.002 0.000 0.299 75 H C 2.426 177.729 175.328 -0.042 0.000 1.070 75 H CA 1.075 57.097 56.048 -0.043 0.000 1.356 75 H CB -0.426 29.313 29.762 -0.039 0.000 1.401 75 H HN 0.359 nan 8.280 nan 0.000 0.524 76 A N 0.965 123.836 122.820 0.086 0.000 1.902 76 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 76 A C 2.276 179.856 177.584 -0.007 0.000 1.181 76 A CA 1.888 53.940 52.037 0.025 0.000 0.623 76 A CB -0.387 18.624 19.000 0.017 0.000 0.818 76 A HN 0.270 nan 8.150 nan 0.000 0.443 77 R N 0.172 120.662 120.500 -0.017 0.000 2.081 77 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 77 R C 2.130 178.402 176.300 -0.046 0.000 1.131 77 R CA 2.007 58.085 56.100 -0.036 0.000 0.960 77 R CB -0.423 29.851 30.300 -0.043 0.000 0.856 77 R HN 0.375 nan 8.270 nan 0.000 0.436 78 K N 0.553 120.916 120.400 -0.060 0.000 2.026 78 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 78 K C 2.143 178.715 176.600 -0.047 0.000 1.048 78 K CA 1.757 58.002 56.287 -0.069 0.000 0.929 78 K CB -0.255 32.182 32.500 -0.106 0.000 0.713 78 K HN 0.229 nan 8.250 nan 0.000 0.439 79 R N 0.235 120.714 120.500 -0.035 0.000 2.081 79 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 79 R C 0.380 176.654 176.300 -0.044 0.000 1.131 79 R CA 1.002 57.080 56.100 -0.038 0.000 0.960 79 R CB 0.090 30.367 30.300 -0.039 0.000 0.856 79 R HN 0.084 nan 8.270 nan 0.000 0.436 80 L N 1.722 122.922 121.223 -0.039 0.000 2.470 80 L HA 0.339 4.678 4.340 -0.002 0.000 0.253 80 L C -1.914 174.937 176.870 -0.031 0.000 1.163 80 L CA -1.793 53.025 54.840 -0.036 0.000 0.932 80 L CB 1.999 44.040 42.059 -0.031 0.000 1.213 80 L HN 0.045 nan 8.230 nan 0.000 0.485 81 P HA -0.137 nan 4.420 nan 0.000 0.221 81 P C 0.384 177.669 177.300 -0.025 0.000 1.145 81 P CA 1.204 64.286 63.100 -0.030 0.000 0.795 81 P CB 0.374 32.057 31.700 -0.029 0.000 0.775 82 D N -1.131 119.257 120.400 -0.020 0.000 2.402 82 D HA 0.227 4.866 4.640 -0.002 0.000 0.216 82 D C 0.722 177.017 176.300 -0.008 0.000 1.128 82 D CA -0.093 53.899 54.000 -0.013 0.000 0.833 82 D CB 0.576 41.372 40.800 -0.007 0.000 0.971 82 D HN 0.112 nan 8.370 nan 0.000 0.503 83 A N 0.558 123.370 122.820 -0.014 0.000 2.332 83 A HA 0.376 4.695 4.320 -0.002 0.000 0.258 83 A C 0.490 178.057 177.584 -0.029 0.000 1.087 83 A CA 0.051 52.085 52.037 -0.006 0.000 0.802 83 A CB 0.476 19.471 19.000 -0.008 0.000 1.042 83 A HN -0.050 nan 8.150 nan 0.000 0.489 84 T N 2.586 117.124 114.554 -0.027 0.000 2.727 84 T HA 0.495 4.844 4.350 -0.002 0.000 0.298 84 T C -0.304 174.283 174.700 -0.190 0.000 0.942 84 T CA 0.250 62.294 62.100 -0.093 0.000 0.997 84 T CB -0.496 68.362 68.868 -0.016 0.000 0.917 84 T HN 0.391 nan 8.240 nan 0.000 0.487 85 L N 4.443 125.503 121.223 -0.271 0.000 2.346 85 L HA 0.577 4.916 4.340 -0.002 0.000 0.274 85 L C -0.024 176.607 176.870 -0.399 0.000 1.007 85 L CA -1.105 53.584 54.840 -0.253 0.000 0.818 85 L CB 1.582 43.573 42.059 -0.114 0.000 1.284 85 L HN 0.549 nan 8.230 nan 0.000 0.424 86 H N 2.218 121.279 119.070 -0.016 0.000 2.572 86 H HA 0.315 4.869 4.556 -0.002 0.000 0.359 86 H C -1.078 174.232 175.328 -0.029 0.000 1.134 86 H CA -0.625 55.415 56.048 -0.013 0.000 1.187 86 H CB 2.858 32.612 29.762 -0.014 0.000 1.597 86 H HN 0.438 nan 8.280 nan 0.000 0.524 87 Q N 1.611 121.484 119.800 0.120 0.000 2.241 87 Q HA 0.535 4.873 4.340 -0.002 0.000 0.254 87 Q C -0.238 175.803 176.000 0.068 0.000 0.917 87 Q CA -0.579 55.262 55.803 0.063 0.000 0.919 87 Q CB 1.783 30.549 28.738 0.047 0.000 1.237 87 Q HN 1.051 nan 8.270 nan 0.000 0.434 88 G N 2.717 111.541 108.800 0.040 0.000 2.359 88 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.293 88 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.293 88 G C -1.872 173.054 174.900 0.043 0.000 1.300 88 G CA -0.793 44.341 45.100 0.058 0.000 0.888 88 G HN 0.532 nan 8.290 nan 0.000 0.541 89 D N 0.822 121.281 120.400 0.099 0.000 2.280 89 D HA 0.359 4.998 4.640 -0.002 0.000 0.236 89 D C 1.947 178.390 176.300 0.238 0.000 1.082 89 D CA -0.469 53.605 54.000 0.123 0.000 0.834 89 D CB 1.421 42.291 40.800 0.117 0.000 1.100 89 D HN 0.551 nan 8.370 nan 0.000 0.486 90 M N 2.726 122.441 119.600 0.193 0.000 2.539 90 M HA -0.081 4.398 4.480 -0.002 0.000 0.261 90 M C 1.085 177.608 176.300 0.372 0.000 1.069 90 M CA 1.051 56.578 55.300 0.379 0.000 1.081 90 M CB 0.069 32.878 32.600 0.349 0.000 1.412 90 M HN 0.127 nan 8.290 nan 0.000 0.482 91 R N 1.565 122.182 120.500 0.195 0.000 2.090 91 R HA -0.069 4.270 4.340 -0.002 0.000 0.228 91 R C 0.297 176.612 176.300 0.025 0.000 1.110 91 R CA 1.585 57.720 56.100 0.059 0.000 0.973 91 R CB -0.062 30.262 30.300 0.040 0.000 0.869 91 R HN 0.725 nan 8.270 nan 0.000 0.440 92 D N -0.914 119.548 120.400 0.104 0.000 2.822 92 D HA -0.014 4.624 4.640 -0.002 0.000 0.327 92 D C -0.157 176.168 176.300 0.041 0.000 1.577 92 D CA -0.673 53.332 54.000 0.007 0.000 0.785 92 D CB -0.859 39.946 40.800 0.009 0.000 1.199 92 D HN 0.069 nan 8.370 nan 0.000 0.443 93 F N 0.780 120.755 119.950 0.041 0.000 2.444 93 F HA 0.653 5.179 4.527 -0.002 0.000 0.331 93 F C 0.237 176.118 175.800 0.134 0.000 1.167 93 F CA -0.710 57.317 58.000 0.044 0.000 1.262 93 F CB 0.709 39.703 39.000 -0.010 0.000 1.196 93 F HN -0.239 nan 8.300 nan 0.000 0.583 94 R N 3.138 123.738 120.500 0.166 0.000 2.507 94 R HA 0.354 4.693 4.340 -0.002 0.000 0.298 94 R C -0.293 176.172 176.300 0.275 0.000 1.087 94 R CA -0.466 55.726 56.100 0.154 0.000 0.917 94 R CB 1.291 31.607 30.300 0.026 0.000 1.173 94 R HN 0.825 nan 8.270 nan 0.000 0.472 95 L N 1.293 122.850 121.223 0.556 0.000 2.592 95 L HA 0.210 4.549 4.340 -0.002 0.000 0.227 95 L C 1.222 178.197 176.870 0.175 0.000 1.127 95 L CA 0.447 55.438 54.840 0.252 0.000 0.884 95 L CB 0.292 42.485 42.059 0.223 0.000 1.065 95 L HN 1.030 nan 8.230 nan 0.000 0.457 96 G N 2.066 110.942 108.800 0.126 0.000 2.225 96 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.267 96 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.267 96 G C 0.273 175.180 174.900 0.011 0.000 1.024 96 G CA 0.890 46.009 45.100 0.031 0.000 0.784 96 G HN 0.617 nan 8.290 nan 0.000 0.507 97 R N -2.713 117.808 120.500 0.035 0.000 2.733 97 R HA 0.819 5.158 4.340 -0.002 0.000 0.272 97 R C -1.155 175.093 176.300 -0.086 0.000 1.029 97 R CA -1.278 54.778 56.100 -0.074 0.000 0.888 97 R CB 0.967 31.175 30.300 -0.154 0.000 1.251 97 R HN -0.019 nan 8.270 nan 0.000 0.464 98 K N 0.520 120.765 120.400 -0.258 0.000 2.350 98 K HA 0.575 4.894 4.320 -0.002 0.000 0.241 98 K C -1.207 175.110 176.600 -0.471 0.000 0.994 98 K CA -0.570 55.621 56.287 -0.159 0.000 0.839 98 K CB 1.430 33.889 32.500 -0.069 0.000 1.244 98 K HN 0.454 nan 8.250 nan 0.000 0.443 99 F N -0.886 119.092 119.950 0.046 0.000 2.613 99 F HA 0.220 4.746 4.527 -0.002 0.000 0.314 99 F C 1.423 177.198 175.800 -0.042 0.000 1.075 99 F CA -0.637 57.359 58.000 -0.006 0.000 0.945 99 F CB 2.057 41.049 39.000 -0.014 0.000 1.310 99 F HN 0.393 nan 8.300 nan 0.000 0.467 100 S N 0.597 116.347 115.700 0.084 0.000 2.428 100 S HA 0.253 4.722 4.470 -0.002 0.000 0.230 100 S C 0.408 174.978 174.600 -0.051 0.000 1.014 100 S CA 0.923 59.114 58.200 -0.015 0.000 0.957 100 S CB -0.021 63.122 63.200 -0.094 0.000 0.784 100 S HN 0.611 nan 8.310 nan 0.000 0.499 101 A N 0.671 123.435 122.820 -0.093 0.000 2.486 101 A HA 0.698 5.017 4.320 -0.002 0.000 0.300 101 A C -1.228 176.245 177.584 -0.185 0.000 1.048 101 A CA -0.514 51.423 52.037 -0.167 0.000 0.696 101 A CB 1.576 20.370 19.000 -0.344 0.000 1.278 101 A HN 0.054 nan 8.150 nan 0.000 0.405 102 V N 2.613 122.423 119.914 -0.174 0.000 2.443 102 V HA 0.613 4.732 4.120 -0.002 0.000 0.293 102 V C -0.216 175.683 176.094 -0.324 0.000 1.021 102 V CA -0.460 61.677 62.300 -0.271 0.000 0.848 102 V CB 1.287 33.032 31.823 -0.130 0.000 0.998 102 V HN 1.283 nan 8.190 nan 0.000 0.424 103 V N 1.841 121.511 119.914 -0.407 0.000 2.864 103 V HA 0.923 5.041 4.120 -0.002 0.000 0.314 103 V C -0.356 175.533 176.094 -0.342 0.000 1.073 103 V CA -0.507 61.592 62.300 -0.334 0.000 0.956 103 V CB 2.261 33.893 31.823 -0.317 0.000 1.023 103 V HN 0.756 nan 8.190 nan 0.000 0.435 104 S N 5.237 120.801 115.700 -0.226 0.000 2.746 104 S HA 0.698 5.167 4.470 -0.002 0.000 0.273 104 S C -0.548 174.059 174.600 0.011 0.000 1.172 104 S CA -0.747 57.372 58.200 -0.136 0.000 1.116 104 S CB 0.545 63.655 63.200 -0.149 0.000 1.057 104 S HN 0.743 nan 8.310 nan 0.000 0.483 105 M N 3.190 122.819 119.600 0.049 0.000 2.471 105 M HA 0.549 5.028 4.480 -0.002 0.000 0.309 105 M C 0.150 176.619 176.300 0.281 0.000 1.186 105 M CA -0.738 54.617 55.300 0.093 0.000 1.008 105 M CB -0.220 32.336 32.600 -0.073 0.000 1.551 105 M HN 0.733 nan 8.290 nan 0.000 0.477 106 F N 1.506 121.488 119.950 0.053 0.000 3.040 106 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 106 F C 0.553 176.421 175.800 0.114 0.000 0.948 106 F CA 0.906 58.947 58.000 0.069 0.000 1.022 106 F CB -2.144 36.912 39.000 0.093 0.000 1.023 106 F HN 0.830 nan 8.300 nan 0.000 0.742 107 S N -1.689 114.158 115.700 0.246 0.000 3.380 107 S HA -0.300 4.169 4.470 -0.002 0.000 0.300 107 S C 1.533 176.237 174.600 0.172 0.000 1.255 107 S CA 1.045 59.369 58.200 0.207 0.000 0.963 107 S CB -1.520 61.831 63.200 0.252 0.000 1.106 107 S HN 0.691 nan 8.310 nan 0.000 0.629 108 S N 0.782 116.614 115.700 0.220 0.000 2.380 108 S HA -0.203 4.266 4.470 -0.002 0.000 0.229 108 S C 2.180 176.976 174.600 0.326 0.000 1.043 108 S CA 1.738 60.109 58.200 0.285 0.000 1.038 108 S CB -0.490 62.834 63.200 0.207 0.000 0.872 108 S HN 1.047 nan 8.310 nan 0.000 0.456 109 V N 0.430 120.531 119.914 0.312 0.000 3.026 109 V HA 0.057 4.176 4.120 -0.002 0.000 0.265 109 V C 2.076 178.381 176.094 0.351 0.000 1.121 109 V CA 1.520 64.026 62.300 0.344 0.000 1.142 109 V CB -1.613 30.448 31.823 0.396 0.000 0.730 109 V HN 0.427 nan 8.190 nan 0.000 0.503 110 G N -0.952 107.988 108.800 0.232 0.000 2.509 110 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 110 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 110 G C 1.131 175.898 174.900 -0.221 0.000 1.124 110 G CA 0.633 45.751 45.100 0.031 0.000 0.776 110 G HN 0.629 nan 8.290 nan 0.000 0.547 111 Y N 0.352 120.673 120.300 0.035 0.000 2.578 111 Y HA 0.310 4.859 4.550 -0.002 0.000 0.297 111 Y C 1.280 177.214 175.900 0.057 0.000 1.176 111 Y CA -0.247 57.851 58.100 -0.003 0.000 1.315 111 Y CB -0.027 38.423 38.460 -0.017 0.000 1.031 111 Y HN 0.000 nan 8.280 nan 0.000 0.524 112 L N 0.625 121.994 121.223 0.243 0.000 2.350 112 L HA 0.166 4.505 4.340 -0.002 0.000 0.275 112 L C 1.083 178.087 176.870 0.223 0.000 1.099 112 L CA -0.222 54.763 54.840 0.241 0.000 0.808 112 L CB 1.350 43.566 42.059 0.263 0.000 1.149 112 L HN 0.107 nan 8.230 nan 0.000 0.442 113 K N 0.537 121.028 120.400 0.152 0.000 2.323 113 K HA 0.082 4.401 4.320 -0.002 0.000 0.197 113 K C 0.523 177.183 176.600 0.100 0.000 1.043 113 K CA 0.504 56.828 56.287 0.062 0.000 0.997 113 K CB 0.407 32.924 32.500 0.028 0.000 0.807 113 K HN 0.805 nan 8.250 nan 0.000 0.497 114 T N -2.535 112.158 114.554 0.231 0.000 2.865 114 T HA 0.126 4.475 4.350 -0.002 0.000 0.294 114 T C 1.115 176.004 174.700 0.315 0.000 1.119 114 T CA -0.622 61.621 62.100 0.238 0.000 1.007 114 T CB 1.631 70.561 68.868 0.104 0.000 1.225 114 T HN 0.034 nan 8.240 nan 0.000 0.515 115 T N -1.432 113.263 114.554 0.235 0.000 2.962 115 T HA -0.008 4.341 4.350 -0.002 0.000 0.270 115 T C 1.351 176.004 174.700 -0.079 0.000 1.088 115 T CA 1.171 63.265 62.100 -0.010 0.000 1.127 115 T CB -0.494 68.380 68.868 0.010 0.000 0.883 115 T HN 0.675 nan 8.240 nan 0.000 0.493 116 E N 1.518 121.709 120.200 -0.015 0.000 2.072 116 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 116 E C 2.380 178.943 176.600 -0.061 0.000 0.982 116 E CA 1.152 57.527 56.400 -0.041 0.000 0.803 116 E CB -0.144 29.547 29.700 -0.015 0.000 0.755 116 E HN 0.673 nan 8.360 nan 0.000 0.453 117 E N 0.146 120.332 120.200 -0.023 0.000 2.047 117 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 117 E C 2.055 178.594 176.600 -0.102 0.000 0.987 117 E CA 0.677 57.060 56.400 -0.028 0.000 0.799 117 E CB -0.127 29.600 29.700 0.045 0.000 0.752 117 E HN 0.093 nan 8.360 nan 0.000 0.449 118 L N 0.978 122.101 121.223 -0.167 0.000 2.043 118 L HA -0.124 4.215 4.340 -0.002 0.000 0.212 118 L C 2.174 178.856 176.870 -0.314 0.000 1.075 118 L CA 2.247 56.886 54.840 -0.334 0.000 0.752 118 L CB -0.822 40.762 42.059 -0.792 0.000 0.891 118 L HN 0.121 nan 8.230 nan 0.000 0.432 119 G N -1.405 107.239 108.800 -0.259 0.000 2.402 119 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 119 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 119 G C 1.598 176.350 174.900 -0.246 0.000 1.162 119 G CA 0.737 45.695 45.100 -0.235 0.000 0.777 119 G HN 0.634 nan 8.290 nan 0.000 0.539 120 A N 1.150 123.848 122.820 -0.203 0.000 1.902 120 A HA 0.286 4.605 4.320 -0.002 0.000 0.217 120 A C 2.805 180.216 177.584 -0.288 0.000 1.181 120 A CA 2.215 54.135 52.037 -0.195 0.000 0.623 120 A CB -0.752 18.172 19.000 -0.126 0.000 0.818 120 A HN 0.730 nan 8.150 nan 0.000 0.443 121 A N -0.481 122.138 122.820 -0.335 0.000 1.877 121 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 121 A C 2.231 179.109 177.584 -1.177 0.000 1.186 121 A CA 1.822 53.523 52.037 -0.560 0.000 0.620 121 A CB -1.023 17.756 19.000 -0.369 0.000 0.822 121 A HN 0.410 nan 8.150 nan 0.000 0.443 122 V N 0.038 119.420 119.914 -0.886 0.000 2.295 122 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 122 V C 3.060 178.809 176.094 -0.574 0.000 1.049 122 V CA 1.971 63.764 62.300 -0.845 0.000 1.024 122 V CB -1.381 30.062 31.823 -0.633 0.000 0.648 122 V HN 0.617 nan 8.190 nan 0.000 0.447 123 A N -0.409 122.166 122.820 -0.409 0.000 1.940 123 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 123 A C 2.495 179.933 177.584 -0.243 0.000 1.176 123 A CA 2.342 54.221 52.037 -0.264 0.000 0.631 123 A CB -0.754 18.120 19.000 -0.209 0.000 0.814 123 A HN 0.501 nan 8.150 nan 0.000 0.446 124 S N -0.620 114.880 115.700 -0.333 0.000 2.368 124 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 124 S C 1.601 176.228 174.600 0.045 0.000 1.030 124 S CA 1.497 59.533 58.200 -0.273 0.000 0.999 124 S CB -0.501 62.456 63.200 -0.405 0.000 0.844 124 S HN 0.552 nan 8.310 nan 0.000 0.459 125 F N 1.871 121.843 119.950 0.038 0.000 2.102 125 F HA 0.036 4.562 4.527 -0.002 0.000 0.298 125 F C 2.623 178.467 175.800 0.073 0.000 1.105 125 F CA 0.116 58.181 58.000 0.107 0.000 1.239 125 F CB -1.587 37.420 39.000 0.013 0.000 0.991 125 F HN 0.178 nan 8.300 nan 0.000 0.474 126 A N 0.104 122.999 122.820 0.125 0.000 1.908 126 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 126 A C 2.068 179.674 177.584 0.037 0.000 1.181 126 A CA 1.855 53.926 52.037 0.056 0.000 0.627 126 A CB -0.967 18.015 19.000 -0.030 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.445 127 E N -1.305 118.881 120.200 -0.023 0.000 2.401 127 E HA -0.150 4.199 4.350 -0.002 0.000 0.199 127 E C 0.871 177.367 176.600 -0.173 0.000 1.023 127 E CA 0.943 57.267 56.400 -0.126 0.000 0.859 127 E CB -0.147 29.421 29.700 -0.220 0.000 0.780 127 E HN 0.837 nan 8.360 nan 0.000 0.523 128 H N -1.132 117.977 119.070 0.065 0.000 2.520 128 H HA 0.198 4.753 4.556 -0.002 0.000 0.284 128 H C -0.669 174.788 175.328 0.214 0.000 1.037 128 H CA -0.361 55.794 56.048 0.178 0.000 1.168 128 H CB 0.440 30.404 29.762 0.335 0.000 1.497 128 H HN -0.028 nan 8.280 nan 0.000 0.547 129 L N 1.719 123.059 121.223 0.195 0.000 2.292 129 L HA 0.208 4.547 4.340 -0.002 0.000 0.284 129 L C 0.195 177.112 176.870 0.077 0.000 1.065 129 L CA -0.249 54.680 54.840 0.148 0.000 0.806 129 L CB 0.918 43.045 42.059 0.113 0.000 1.175 129 L HN 0.187 nan 8.230 nan 0.000 0.431 130 E N 4.771 125.008 120.200 0.063 0.000 2.391 130 E HA 0.210 4.559 4.350 -0.002 0.000 0.255 130 E C -2.201 174.411 176.600 0.019 0.000 1.187 130 E CA -1.558 54.854 56.400 0.020 0.000 0.941 130 E CB 0.100 29.804 29.700 0.007 0.000 1.010 130 E HN 0.470 nan 8.360 nan 0.000 0.458 131 P HA 0.060 nan 4.420 nan 0.000 0.271 131 P C 0.155 177.463 177.300 0.014 0.000 1.218 131 P CA 0.434 63.540 63.100 0.010 0.000 0.780 131 P CB 0.568 32.270 31.700 0.003 0.000 0.901 132 G N 1.204 110.015 108.800 0.019 0.000 2.168 132 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.257 132 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.257 132 G C 0.653 175.565 174.900 0.021 0.000 0.997 132 G CA 0.042 45.154 45.100 0.020 0.000 0.708 132 G HN 0.879 nan 8.290 nan 0.000 0.520 133 G N -1.846 106.970 108.800 0.026 0.000 2.535 133 G HA2 0.704 4.663 3.960 -0.002 0.000 0.282 133 G HA3 0.704 4.663 3.960 -0.002 0.000 0.282 133 G C -0.352 174.568 174.900 0.034 0.000 1.350 133 G CA 0.142 45.256 45.100 0.024 0.000 1.039 133 G HN 1.397 nan 8.290 nan 0.000 0.509 134 V N -1.361 118.569 119.914 0.026 0.000 3.048 134 V HA 0.595 4.714 4.120 -0.002 0.000 0.303 134 V C -1.123 175.003 176.094 0.052 0.000 1.214 134 V CA -0.634 61.695 62.300 0.049 0.000 0.984 134 V CB 2.136 33.975 31.823 0.026 0.000 1.054 134 V HN 0.597 nan 8.190 nan 0.000 0.430 135 V N 5.817 125.809 119.914 0.130 0.000 2.581 135 V HA 0.710 4.829 4.120 -0.002 0.000 0.303 135 V C -0.656 175.554 176.094 0.194 0.000 1.041 135 V CA -0.409 61.981 62.300 0.150 0.000 0.907 135 V CB 2.086 34.063 31.823 0.256 0.000 0.994 135 V HN 0.721 nan 8.190 nan 0.000 0.442 136 V N 4.989 124.965 119.914 0.103 0.000 2.525 136 V HA 0.510 4.629 4.120 -0.002 0.000 0.299 136 V C -0.650 175.518 176.094 0.123 0.000 1.034 136 V CA -0.562 61.807 62.300 0.114 0.000 0.863 136 V CB 1.978 33.810 31.823 0.015 0.000 0.999 136 V HN 0.556 nan 8.190 nan 0.000 0.423 137 V N 3.863 123.937 119.914 0.267 0.000 2.444 137 V HA 0.424 4.543 4.120 -0.002 0.000 0.294 137 V C -0.047 176.194 176.094 0.245 0.000 1.022 137 V CA -0.575 61.897 62.300 0.287 0.000 0.850 137 V CB 1.894 34.011 31.823 0.491 0.000 0.992 137 V HN 0.962 nan 8.190 nan 0.000 0.426 138 E N 8.075 128.368 120.200 0.155 0.000 2.089 138 E HA 0.378 4.727 4.350 -0.002 0.000 0.284 138 E C -2.409 174.283 176.600 0.152 0.000 1.023 138 E CA -1.732 54.726 56.400 0.098 0.000 0.819 138 E CB 1.620 31.355 29.700 0.058 0.000 1.076 138 E HN 0.449 nan 8.360 nan 0.000 0.396 139 P HA 0.076 nan 4.420 nan 0.000 0.284 139 P C -0.558 176.823 177.300 0.135 0.000 1.292 139 P CA -0.681 62.510 63.100 0.152 0.000 0.800 139 P CB 0.857 32.522 31.700 -0.058 0.000 1.188 140 W N 0.370 121.709 121.300 0.065 0.000 2.260 140 W HA 0.246 4.905 4.660 -0.002 0.000 0.366 140 W C -0.501 175.916 176.519 -0.170 0.000 1.315 140 W CA -0.793 56.505 57.345 -0.078 0.000 1.458 140 W CB 0.410 29.891 29.460 0.034 0.000 1.255 140 W HN 0.311 nan 8.180 nan 0.000 0.671 141 W N 1.578 122.178 121.300 -1.168 0.000 2.089 141 W HA 0.074 4.733 4.660 -0.002 0.000 0.355 141 W C -0.380 175.873 176.519 -0.444 0.000 1.305 141 W CA -0.176 56.603 57.345 -0.943 0.000 1.281 141 W CB -0.157 28.689 29.460 -1.024 0.000 1.183 141 W HN -0.079 nan 8.180 nan 0.000 0.604 142 F N 1.044 121.103 119.950 0.182 0.000 2.450 142 F HA 0.299 4.825 4.527 -0.002 0.000 0.328 142 F C -1.116 174.720 175.800 0.059 0.000 1.068 142 F CA -3.049 55.031 58.000 0.133 0.000 1.007 142 F CB -0.371 38.706 39.000 0.129 0.000 1.251 142 F HN 0.066 nan 8.300 nan 0.000 0.492 143 P HA -0.162 nan 4.420 nan 0.000 0.217 143 P C 0.747 178.139 177.300 0.153 0.000 1.148 143 P CA 1.573 64.697 63.100 0.041 0.000 0.828 143 P CB 0.211 31.785 31.700 -0.210 0.000 0.783 144 E N -1.323 119.003 120.200 0.210 0.000 2.347 144 E HA -0.052 4.297 4.350 -0.002 0.000 0.196 144 E C 1.284 177.990 176.600 0.178 0.000 1.008 144 E CA 1.364 57.889 56.400 0.207 0.000 0.852 144 E CB -0.704 29.143 29.700 0.245 0.000 0.783 144 E HN 0.391 nan 8.360 nan 0.000 0.505 145 T N -2.382 112.288 114.554 0.193 0.000 3.091 145 T HA 0.189 4.538 4.350 -0.002 0.000 0.277 145 T C 0.112 174.727 174.700 -0.142 0.000 0.996 145 T CA -0.592 61.552 62.100 0.074 0.000 0.897 145 T CB -0.314 68.678 68.868 0.206 0.000 1.109 145 T HN 0.001 nan 8.240 nan 0.000 0.534 146 F N 3.420 123.249 119.950 -0.202 0.000 2.471 146 F HA 0.589 5.115 4.527 -0.002 0.000 0.353 146 F C 0.246 175.848 175.800 -0.330 0.000 1.113 146 F CA -1.701 56.078 58.000 -0.368 0.000 1.262 146 F CB 0.443 39.339 39.000 -0.172 0.000 1.146 146 F HN 0.223 nan 8.300 nan 0.000 0.578 147 A N 5.698 127.688 122.820 -1.384 0.000 2.394 147 A HA 0.289 4.608 4.320 -0.002 0.000 0.333 147 A C -0.614 176.232 177.584 -1.231 0.000 1.397 147 A CA -0.727 50.756 52.037 -0.925 0.000 0.884 147 A CB -0.291 18.408 19.000 -0.501 0.000 1.147 147 A HN 0.712 nan 8.150 nan 0.000 0.505 148 D N 1.794 121.646 120.400 -0.913 0.000 2.423 148 D HA 0.375 5.014 4.640 -0.002 0.000 0.238 148 D C 1.520 177.742 176.300 -0.131 0.000 1.142 148 D CA 1.834 55.581 54.000 -0.423 0.000 0.884 148 D CB 0.798 41.593 40.800 -0.010 0.000 1.199 148 D HN 1.095 nan 8.370 nan 0.000 0.438 149 G N 2.814 111.619 108.800 0.008 0.000 2.184 149 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.264 149 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.264 149 G C 0.425 175.441 174.900 0.192 0.000 0.975 149 G CA 0.179 45.371 45.100 0.154 0.000 0.642 149 G HN 0.591 nan 8.290 nan 0.000 0.536 150 W N 0.859 122.096 121.300 -0.104 0.000 2.343 150 W HA 0.388 5.047 4.660 -0.001 0.000 0.337 150 W C -0.408 176.170 176.519 0.099 0.000 1.320 150 W CA 0.604 57.913 57.345 -0.061 0.000 1.290 150 W CB 0.597 29.951 29.460 -0.177 0.000 1.206 150 W HN 0.129 nan 8.180 nan 0.000 0.565 151 V N 5.979 125.727 119.914 -0.278 0.000 2.495 151 V HA 0.242 4.361 4.120 -0.002 0.000 0.298 151 V C -0.074 175.922 176.094 -0.164 0.000 1.031 151 V CA -0.660 61.611 62.300 -0.049 0.000 0.871 151 V CB 1.760 33.526 31.823 -0.094 0.000 0.988 151 V HN 0.503 nan 8.190 nan 0.000 0.432 152 S N 3.189 118.966 115.700 0.127 0.000 2.473 152 S HA 0.878 5.347 4.470 -0.002 0.000 0.307 152 S C -0.523 174.124 174.600 0.079 0.000 1.094 152 S CA -0.103 58.208 58.200 0.186 0.000 1.070 152 S CB 1.329 64.772 63.200 0.404 0.000 1.019 152 S HN 1.182 nan 8.310 nan 0.000 0.480 153 A N 4.364 127.216 122.820 0.053 0.000 2.429 153 A HA 0.717 5.036 4.320 -0.002 0.000 0.289 153 A C -1.453 176.168 177.584 0.063 0.000 1.043 153 A CA -0.682 51.367 52.037 0.020 0.000 0.722 153 A CB 1.129 20.117 19.000 -0.020 0.000 1.243 153 A HN 0.766 nan 8.150 nan 0.000 0.415 154 D N 0.871 121.328 120.400 0.095 0.000 2.661 154 D HA 0.504 5.143 4.640 -0.002 0.000 0.228 154 D C -1.288 175.118 176.300 0.176 0.000 1.183 154 D CA -0.297 53.799 54.000 0.160 0.000 0.844 154 D CB 2.576 43.559 40.800 0.307 0.000 1.555 154 D HN 0.254 nan 8.370 nan 0.000 0.453 155 V N 1.321 121.320 119.914 0.142 0.000 2.487 155 V HA 0.456 4.575 4.120 -0.002 0.000 0.298 155 V C 0.023 176.193 176.094 0.126 0.000 1.028 155 V CA -0.732 61.649 62.300 0.135 0.000 0.860 155 V CB 1.763 33.635 31.823 0.081 0.000 0.991 155 V HN 0.460 nan 8.190 nan 0.000 0.427 156 V N 3.711 123.720 119.914 0.158 0.000 2.864 156 V HA 0.811 4.930 4.120 -0.002 0.000 0.314 156 V C -0.723 175.430 176.094 0.098 0.000 1.073 156 V CA -0.955 61.398 62.300 0.089 0.000 0.956 156 V CB 2.336 34.157 31.823 -0.003 0.000 1.023 156 V HN 0.851 nan 8.190 nan 0.000 0.435 157 R N 2.605 123.142 120.500 0.063 0.000 2.483 157 R HA 0.715 5.054 4.340 -0.002 0.000 0.303 157 R C -0.762 175.569 176.300 0.052 0.000 0.987 157 R CA -0.542 55.596 56.100 0.063 0.000 0.881 157 R CB 2.071 32.400 30.300 0.049 0.000 1.177 157 R HN 0.901 nan 8.270 nan 0.000 0.451 158 R N 1.878 122.416 120.500 0.063 0.000 2.548 158 R HA 0.157 4.496 4.340 -0.002 0.000 0.280 158 R C -1.094 175.240 176.300 0.057 0.000 1.061 158 R CA -0.422 55.710 56.100 0.053 0.000 0.915 158 R CB 1.092 31.424 30.300 0.054 0.000 1.210 158 R HN 0.614 nan 8.270 nan 0.000 0.442 159 D N 3.101 123.529 120.400 0.045 0.000 2.772 159 D HA -0.183 4.456 4.640 -0.002 0.000 0.233 159 D C 0.722 177.053 176.300 0.050 0.000 1.143 159 D CA 1.922 55.949 54.000 0.044 0.000 0.700 159 D CB -1.083 39.745 40.800 0.046 0.000 1.076 159 D HN 1.071 nan 8.370 nan 0.000 0.430 160 G N 0.088 108.917 108.800 0.048 0.000 2.189 160 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.267 160 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.267 160 G C 0.358 175.296 174.900 0.062 0.000 0.975 160 G CA 0.831 45.959 45.100 0.048 0.000 0.644 160 G HN 0.734 nan 8.290 nan 0.000 0.537 161 R N 0.558 121.106 120.500 0.079 0.000 2.312 161 R HA 0.594 4.933 4.340 -0.002 0.000 0.311 161 R C -0.545 175.822 176.300 0.111 0.000 1.004 161 R CA -0.063 56.101 56.100 0.107 0.000 0.902 161 R CB 0.847 31.222 30.300 0.125 0.000 1.073 161 R HN 0.058 nan 8.270 nan 0.000 0.457 162 T N 3.465 118.090 114.554 0.118 0.000 2.829 162 T HA 0.422 4.771 4.350 -0.002 0.000 0.282 162 T C -0.955 173.844 174.700 0.164 0.000 0.990 162 T CA -0.501 61.672 62.100 0.122 0.000 1.028 162 T CB 1.573 70.496 68.868 0.092 0.000 0.951 162 T HN 0.326 nan 8.240 nan 0.000 0.460 163 V N 2.259 122.289 119.914 0.194 0.000 2.577 163 V HA 0.748 4.867 4.120 -0.002 0.000 0.303 163 V C -0.293 175.938 176.094 0.228 0.000 1.042 163 V CA -0.951 61.500 62.300 0.251 0.000 0.872 163 V CB 1.653 33.698 31.823 0.370 0.000 0.998 163 V HN 1.081 nan 8.190 nan 0.000 0.423 164 A N 5.328 128.236 122.820 0.146 0.000 2.330 164 A HA 0.935 5.254 4.320 -0.002 0.000 0.327 164 A C -0.363 177.175 177.584 -0.076 0.000 1.155 164 A CA -0.718 51.362 52.037 0.071 0.000 0.803 164 A CB 1.235 20.265 19.000 0.050 0.000 1.208 164 A HN 0.820 nan 8.150 nan 0.000 0.477 165 R N 2.076 122.451 120.500 -0.209 0.000 2.574 165 R HA 0.650 4.989 4.340 -0.002 0.000 0.288 165 R C -2.258 173.819 176.300 -0.371 0.000 1.004 165 R CA -0.316 55.414 56.100 -0.617 0.000 0.895 165 R CB 1.938 31.431 30.300 -1.344 0.000 1.191 165 R HN 0.497 nan 8.270 nan 0.000 0.444 166 V N 3.276 122.993 119.914 -0.328 0.000 2.577 166 V HA 0.453 4.572 4.120 -0.002 0.000 0.303 166 V C -0.586 175.470 176.094 -0.064 0.000 1.042 166 V CA -0.638 61.584 62.300 -0.130 0.000 0.872 166 V CB 1.891 33.674 31.823 -0.068 0.000 0.998 166 V HN 0.941 nan 8.190 nan 0.000 0.423 167 S N 3.116 118.835 115.700 0.033 0.000 2.568 167 S HA 0.710 5.179 4.470 -0.002 0.000 0.293 167 S C -1.059 173.691 174.600 0.250 0.000 1.089 167 S CA -0.666 57.615 58.200 0.136 0.000 0.945 167 S CB 2.046 65.340 63.200 0.156 0.000 1.077 167 S HN 0.917 nan 8.310 nan 0.000 0.485 168 H N 0.799 119.968 119.070 0.165 0.000 2.782 168 H HA 0.556 5.111 4.556 -0.001 0.000 0.347 168 H C -1.515 173.944 175.328 0.219 0.000 1.038 168 H CA -0.547 55.599 56.048 0.164 0.000 1.255 168 H CB 1.746 31.569 29.762 0.102 0.000 1.623 168 H HN 0.690 nan 8.280 nan 0.000 0.525 169 S N 4.108 119.728 115.700 -0.132 0.000 2.473 169 S HA 0.439 4.908 4.470 -0.002 0.000 0.307 169 S C -0.544 174.017 174.600 -0.064 0.000 1.094 169 S CA -0.684 57.531 58.200 0.026 0.000 1.070 169 S CB 1.645 65.076 63.200 0.385 0.000 1.019 169 S HN 0.554 nan 8.310 nan 0.000 0.480 170 V N 1.524 121.461 119.914 0.038 0.000 2.841 170 V HA 0.696 4.815 4.120 -0.002 0.000 0.310 170 V C -0.554 175.632 176.094 0.154 0.000 1.090 170 V CA -1.375 60.990 62.300 0.108 0.000 0.930 170 V CB 1.716 33.542 31.823 0.004 0.000 1.014 170 V HN 0.843 nan 8.190 nan 0.000 0.425 171 R N 2.297 122.936 120.500 0.231 0.000 2.491 171 R HA 0.429 4.768 4.340 -0.002 0.000 0.283 171 R C -0.149 176.159 176.300 0.013 0.000 1.072 171 R CA 0.162 56.296 56.100 0.057 0.000 1.048 171 R CB 0.633 31.011 30.300 0.130 0.000 0.983 171 R HN 0.988 nan 8.270 nan 0.000 0.450 172 E N 3.701 123.872 120.200 -0.049 0.000 2.460 172 E HA 0.248 4.597 4.350 -0.002 0.000 0.249 172 E C -0.178 176.390 176.600 -0.053 0.000 0.962 172 E CA 0.126 56.506 56.400 -0.034 0.000 0.787 172 E CB 0.963 30.642 29.700 -0.036 0.000 1.341 172 E HN 0.973 nan 8.360 nan 0.000 0.407 173 G N 4.430 113.212 108.800 -0.031 0.000 2.574 173 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.286 173 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.286 173 G C 0.315 175.178 174.900 -0.061 0.000 1.212 173 G CA 0.392 45.471 45.100 -0.035 0.000 0.979 173 G HN 0.699 nan 8.290 nan 0.000 0.557 174 N N 1.841 120.488 118.700 -0.087 0.000 2.389 174 N HA 0.582 5.321 4.740 -0.002 0.000 0.237 174 N C 0.108 175.496 175.510 -0.203 0.000 1.148 174 N CA 1.150 54.121 53.050 -0.132 0.000 0.854 174 N CB 0.113 38.524 38.487 -0.126 0.000 1.115 174 N HN 1.590 nan 8.380 nan 0.000 0.492 175 A N -0.919 121.786 122.820 -0.192 0.000 2.566 175 A HA 0.732 5.051 4.320 -0.002 0.000 0.292 175 A C -0.740 176.688 177.584 -0.259 0.000 1.112 175 A CA -0.655 51.246 52.037 -0.227 0.000 0.707 175 A CB 0.997 19.873 19.000 -0.207 0.000 1.302 175 A HN 0.143 nan 8.150 nan 0.000 0.409 176 T N 1.391 115.780 114.554 -0.275 0.000 2.799 176 T HA 0.457 4.806 4.350 -0.002 0.000 0.286 176 T C 0.045 174.660 174.700 -0.140 0.000 0.973 176 T CA -0.261 61.660 62.100 -0.299 0.000 1.035 176 T CB 0.531 69.320 68.868 -0.131 0.000 0.932 176 T HN 0.536 nan 8.240 nan 0.000 0.469 177 R N 4.367 124.832 120.500 -0.058 0.000 2.215 177 R HA 0.470 4.809 4.340 -0.002 0.000 0.337 177 R C -0.765 175.558 176.300 0.038 0.000 1.010 177 R CA -0.437 55.654 56.100 -0.016 0.000 0.871 177 R CB 0.518 30.817 30.300 -0.003 0.000 1.134 177 R HN 0.621 nan 8.270 nan 0.000 0.477 178 M N 3.918 123.561 119.600 0.072 0.000 2.227 178 M HA 0.270 4.749 4.480 -0.002 0.000 0.335 178 M C -1.130 175.251 176.300 0.136 0.000 1.053 178 M CA -0.397 54.985 55.300 0.136 0.000 0.973 178 M CB 1.578 34.288 32.600 0.182 0.000 1.623 178 M HN 0.590 nan 8.290 nan 0.000 0.434 179 E N 4.413 124.698 120.200 0.141 0.000 2.129 179 E HA 0.500 4.849 4.350 -0.002 0.000 0.268 179 E C -1.795 174.898 176.600 0.154 0.000 0.900 179 E CA -0.703 55.767 56.400 0.117 0.000 0.755 179 E CB 1.524 31.328 29.700 0.173 0.000 1.117 179 E HN 0.599 nan 8.360 nan 0.000 0.410 180 V N 5.175 125.121 119.914 0.054 0.000 2.417 180 V HA 0.270 4.389 4.120 -0.002 0.000 0.291 180 V C -0.326 175.634 176.094 -0.223 0.000 1.024 180 V CA -0.767 61.519 62.300 -0.023 0.000 0.861 180 V CB 1.339 33.199 31.823 0.061 0.000 0.985 180 V HN 0.700 nan 8.190 nan 0.000 0.436 181 H N 4.643 123.559 119.070 -0.256 0.000 2.541 181 H HA 0.455 5.010 4.556 -0.002 0.000 0.316 181 H C -1.273 173.727 175.328 -0.546 0.000 1.043 181 H CA -0.199 55.694 56.048 -0.258 0.000 1.232 181 H CB 1.393 31.163 29.762 0.013 0.000 1.406 181 H HN 0.483 nan 8.280 nan 0.000 0.469 182 F N 1.277 120.840 119.950 -0.646 0.000 2.436 182 F HA 0.238 4.764 4.527 -0.002 0.000 0.340 182 F C 0.643 176.176 175.800 -0.445 0.000 1.113 182 F CA -0.403 57.211 58.000 -0.644 0.000 1.022 182 F CB 1.976 40.321 39.000 -1.093 0.000 1.128 182 F HN 0.236 nan 8.300 nan 0.000 0.466 183 T N 3.457 118.041 114.554 0.050 0.000 2.809 183 T HA 0.648 4.997 4.350 -0.002 0.000 0.284 183 T C -0.862 173.941 174.700 0.172 0.000 0.992 183 T CA -0.604 61.590 62.100 0.156 0.000 0.957 183 T CB 1.325 70.301 68.868 0.179 0.000 0.942 183 T HN 0.256 nan 8.240 nan 0.000 0.439 184 V N 1.976 122.020 119.914 0.217 0.000 2.656 184 V HA 0.968 5.087 4.120 -0.002 0.000 0.307 184 V C -0.267 175.997 176.094 0.282 0.000 1.051 184 V CA -0.894 61.556 62.300 0.250 0.000 0.893 184 V CB 1.684 33.678 31.823 0.286 0.000 0.999 184 V HN 1.101 nan 8.190 nan 0.000 0.426 185 A N 2.666 125.616 122.820 0.217 0.000 2.572 185 A HA 0.851 5.170 4.320 -0.002 0.000 0.295 185 A C -1.678 175.963 177.584 0.095 0.000 1.072 185 A CA -0.600 51.504 52.037 0.111 0.000 0.691 185 A CB 1.878 20.892 19.000 0.024 0.000 1.291 185 A HN 0.741 nan 8.150 nan 0.000 0.404 186 D N 1.969 122.343 120.400 -0.043 0.000 2.686 186 D HA 0.388 5.027 4.640 -0.002 0.000 0.249 186 D C -2.865 173.372 176.300 -0.104 0.000 1.260 186 D CA -0.907 53.089 54.000 -0.008 0.000 0.910 186 D CB 2.112 42.979 40.800 0.111 0.000 1.323 186 D HN 0.130 nan 8.370 nan 0.000 0.561 187 P HA 0.043 nan 4.420 nan 0.000 0.260 187 P C 1.057 178.326 177.300 -0.051 0.000 1.172 187 P CA 0.651 63.725 63.100 -0.044 0.000 0.760 187 P CB 0.478 32.171 31.700 -0.012 0.000 0.773 188 G N 2.674 111.435 108.800 -0.064 0.000 2.189 188 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.267 188 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.267 188 G C 1.131 175.986 174.900 -0.074 0.000 0.975 188 G CA 0.447 45.516 45.100 -0.052 0.000 0.644 188 G HN 0.469 nan 8.290 nan 0.000 0.537 189 K N -0.211 120.098 120.400 -0.151 0.000 2.273 189 K HA 0.526 4.845 4.320 -0.002 0.000 0.206 189 K C 1.375 177.716 176.600 -0.432 0.000 1.072 189 K CA 1.454 57.627 56.287 -0.190 0.000 0.953 189 K CB 0.034 32.472 32.500 -0.102 0.000 1.043 189 K HN 1.421 nan 8.250 nan 0.000 0.477 190 G N 0.020 108.346 108.800 -0.790 0.000 2.345 190 G HA2 0.271 4.230 3.960 -0.002 0.000 0.285 190 G HA3 0.271 4.230 3.960 -0.002 0.000 0.285 190 G C -1.935 172.509 174.900 -0.759 0.000 1.297 190 G CA -0.157 44.515 45.100 -0.712 0.000 0.875 190 G HN 0.089 nan 8.290 nan 0.000 0.506 191 V N -0.472 119.291 119.914 -0.251 0.000 2.888 191 V HA 0.965 5.083 4.120 -0.002 0.000 0.309 191 V C -0.942 175.326 176.094 0.288 0.000 1.114 191 V CA -0.731 61.590 62.300 0.035 0.000 0.940 191 V CB 2.039 33.885 31.823 0.038 0.000 1.021 191 V HN 1.167 nan 8.190 nan 0.000 0.426 192 R N 3.332 124.073 120.500 0.402 0.000 2.725 192 R HA 0.609 4.948 4.340 -0.002 0.000 0.277 192 R C -1.485 175.015 176.300 0.332 0.000 0.987 192 R CA -0.560 55.758 56.100 0.363 0.000 0.901 192 R CB 1.606 32.114 30.300 0.347 0.000 1.207 192 R HN 0.976 nan 8.270 nan 0.000 0.463 193 H N 3.663 122.863 119.070 0.217 0.000 2.637 193 H HA 0.559 5.114 4.556 -0.001 0.000 0.363 193 H C -1.570 173.903 175.328 0.241 0.000 1.131 193 H CA -0.593 55.553 56.048 0.163 0.000 1.183 193 H CB 1.281 31.116 29.762 0.123 0.000 1.637 193 H HN 0.491 nan 8.280 nan 0.000 0.531 194 F N 1.386 120.858 119.950 -0.796 0.000 2.668 194 F HA 0.523 5.049 4.527 -0.002 0.000 0.309 194 F C -1.652 173.783 175.800 -0.607 0.000 1.117 194 F CA -0.847 56.825 58.000 -0.547 0.000 0.951 194 F CB 1.573 40.357 39.000 -0.359 0.000 1.323 194 F HN 0.437 nan 8.300 nan 0.000 0.451 195 S N 0.985 116.569 115.700 -0.193 0.000 2.549 195 S HA 0.760 5.229 4.470 -0.002 0.000 0.280 195 S C -2.064 172.502 174.600 -0.058 0.000 1.109 195 S CA -0.654 57.338 58.200 -0.346 0.000 0.905 195 S CB 2.348 65.029 63.200 -0.864 0.000 1.081 195 S HN 0.709 nan 8.310 nan 0.000 0.477 196 D N 0.834 121.193 120.400 -0.068 0.000 2.490 196 D HA 0.654 5.293 4.640 -0.002 0.000 0.232 196 D C -1.028 175.130 176.300 -0.237 0.000 1.053 196 D CA -0.414 53.537 54.000 -0.081 0.000 0.914 196 D CB 2.126 42.918 40.800 -0.013 0.000 1.431 196 D HN 0.454 nan 8.370 nan 0.000 0.483 197 V N 1.742 121.454 119.914 -0.337 0.000 2.531 197 V HA 0.311 4.430 4.120 -0.002 0.000 0.301 197 V C -0.708 175.126 176.094 -0.433 0.000 1.034 197 V CA -0.675 61.463 62.300 -0.268 0.000 0.865 197 V CB 1.871 33.634 31.823 -0.100 0.000 0.995 197 V HN 0.484 nan 8.190 nan 0.000 0.424 198 H N 4.896 123.984 119.070 0.030 0.000 2.538 198 H HA 0.533 5.088 4.556 -0.002 0.000 0.353 198 H C -0.974 174.332 175.328 -0.036 0.000 1.109 198 H CA -0.617 55.456 56.048 0.042 0.000 1.192 198 H CB 2.789 32.578 29.762 0.044 0.000 1.555 198 H HN 0.400 nan 8.280 nan 0.000 0.518 199 L N 4.915 126.184 121.223 0.077 0.000 2.295 199 L HA 0.381 4.720 4.340 -0.002 0.000 0.281 199 L C -0.734 175.982 176.870 -0.257 0.000 1.018 199 L CA -0.688 54.107 54.840 -0.075 0.000 0.841 199 L CB 0.513 42.551 42.059 -0.035 0.000 1.218 199 L HN 0.437 nan 8.230 nan 0.000 0.424 200 I N 2.514 122.789 120.570 -0.492 0.000 2.362 200 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 200 I C 0.465 176.258 176.117 -0.540 0.000 0.994 200 I CA -0.319 60.466 61.300 -0.859 0.000 1.158 200 I CB 1.819 38.806 38.000 -1.688 0.000 1.315 200 I HN 0.421 nan 8.210 nan 0.000 0.451 201 T N 6.694 120.986 114.554 -0.437 0.000 2.916 201 T HA 0.258 4.607 4.350 -0.002 0.000 0.303 201 T C 0.248 174.825 174.700 -0.205 0.000 1.025 201 T CA -0.135 61.694 62.100 -0.451 0.000 1.142 201 T CB 0.378 68.715 68.868 -0.886 0.000 0.947 201 T HN 0.335 nan 8.240 nan 0.000 0.544 202 L N 4.071 125.171 121.223 -0.205 0.000 2.352 202 L HA 0.364 4.703 4.340 -0.002 0.000 0.272 202 L C -0.568 176.223 176.870 -0.132 0.000 1.109 202 L CA -0.516 54.319 54.840 -0.007 0.000 0.952 202 L CB -0.326 41.669 42.059 -0.106 0.000 1.314 202 L HN 0.540 nan 8.230 nan 0.000 0.427 203 F N 1.287 121.303 119.950 0.110 0.000 2.385 203 F HA 0.316 4.842 4.527 -0.002 0.000 0.336 203 F C 1.242 177.075 175.800 0.055 0.000 1.100 203 F CA -0.431 57.524 58.000 -0.075 0.000 1.116 203 F CB 0.563 39.252 39.000 -0.518 0.000 1.166 203 F HN 0.310 nan 8.300 nan 0.000 0.511 204 H N 1.922 121.113 119.070 0.202 0.000 2.679 204 H HA -0.006 4.549 4.556 -0.002 0.000 0.369 204 H C 1.043 176.300 175.328 -0.118 0.000 1.178 204 H CA 0.112 56.181 56.048 0.035 0.000 1.419 204 H CB 0.887 30.636 29.762 -0.023 0.000 1.458 204 H HN 0.724 nan 8.280 nan 0.000 0.605 205 Q N 1.867 121.347 119.800 -0.532 0.000 2.135 205 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 205 Q C 1.974 177.917 176.000 -0.095 0.000 0.981 205 Q CA 1.555 56.988 55.803 -0.616 0.000 0.856 205 Q CB -0.028 28.119 28.738 -0.985 0.000 0.902 205 Q HN 0.775 nan 8.270 nan 0.000 0.425 206 A N 0.669 123.440 122.820 -0.081 0.000 1.933 206 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 206 A C 1.759 179.329 177.584 -0.023 0.000 1.175 206 A CA 1.721 53.736 52.037 -0.036 0.000 0.628 206 A CB -0.494 18.473 19.000 -0.056 0.000 0.814 206 A HN 0.565 nan 8.150 nan 0.000 0.444 207 E N -1.528 118.667 120.200 -0.009 0.000 2.072 207 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 207 E C 1.760 178.236 176.600 -0.208 0.000 0.985 207 E CA 1.307 57.659 56.400 -0.080 0.000 0.801 207 E CB -0.291 29.401 29.700 -0.012 0.000 0.750 207 E HN 0.769 nan 8.360 nan 0.000 0.452 208 Y N 1.523 121.687 120.300 -0.226 0.000 2.224 208 Y HA -0.180 4.369 4.550 -0.002 0.000 0.289 208 Y C 2.074 177.807 175.900 -0.277 0.000 1.146 208 Y CA 1.292 59.140 58.100 -0.420 0.000 1.182 208 Y CB -0.051 37.837 38.460 -0.954 0.000 0.983 208 Y HN 0.078 nan 8.280 nan 0.000 0.524 209 E N -0.599 119.572 120.200 -0.050 0.000 2.106 209 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 209 E C 2.407 179.051 176.600 0.074 0.000 0.984 209 E CA 0.814 57.230 56.400 0.028 0.000 0.806 209 E CB -0.274 29.452 29.700 0.042 0.000 0.750 209 E HN 0.449 nan 8.360 nan 0.000 0.458 210 A N 1.709 124.535 122.820 0.010 0.000 1.933 210 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 210 A C 2.407 179.987 177.584 -0.005 0.000 1.175 210 A CA 1.604 53.640 52.037 -0.002 0.000 0.628 210 A CB -0.531 18.448 19.000 -0.035 0.000 0.814 210 A HN 0.286 nan 8.150 nan 0.000 0.444 211 A N -1.080 121.721 122.820 -0.032 0.000 1.877 211 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 211 A C 1.966 179.511 177.584 -0.065 0.000 1.186 211 A CA 1.553 53.529 52.037 -0.101 0.000 0.620 211 A CB -0.726 18.157 19.000 -0.194 0.000 0.822 211 A HN 0.454 nan 8.150 nan 0.000 0.443 212 F N 0.499 120.399 119.950 -0.083 0.000 2.113 212 F HA -0.127 4.398 4.527 -0.002 0.000 0.297 212 F C 2.838 178.626 175.800 -0.020 0.000 1.103 212 F CA 2.008 59.992 58.000 -0.028 0.000 1.248 212 F CB -0.880 38.124 39.000 0.008 0.000 0.999 212 F HN 0.140 nan 8.300 nan 0.000 0.475 213 T N -0.223 114.439 114.554 0.179 0.000 2.720 213 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 213 T C 2.196 176.916 174.700 0.032 0.000 1.037 213 T CA 1.437 63.592 62.100 0.091 0.000 1.144 213 T CB -0.679 68.226 68.868 0.062 0.000 0.864 213 T HN 0.298 nan 8.240 nan 0.000 0.444 214 A N 1.099 123.919 122.820 -0.001 0.000 2.015 214 A HA 0.271 4.590 4.320 -0.002 0.000 0.219 214 A C 2.306 179.859 177.584 -0.052 0.000 1.163 214 A CA 1.441 53.457 52.037 -0.035 0.000 0.646 214 A CB -0.659 18.305 19.000 -0.060 0.000 0.806 214 A HN 0.497 nan 8.150 nan 0.000 0.448 215 A N -1.319 121.461 122.820 -0.066 0.000 2.276 215 A HA 0.420 4.738 4.320 -0.002 0.000 0.212 215 A C 1.639 179.201 177.584 -0.036 0.000 1.230 215 A CA 1.001 52.984 52.037 -0.090 0.000 0.844 215 A CB -1.236 17.659 19.000 -0.174 0.000 0.860 215 A HN 1.840 nan 8.150 nan 0.000 0.486 216 G N -1.241 107.557 108.800 -0.003 0.000 2.160 216 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.251 216 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.251 216 G C -0.076 174.854 174.900 0.050 0.000 1.008 216 G CA 0.584 45.693 45.100 0.015 0.000 0.724 216 G HN 0.506 nan 8.290 nan 0.000 0.514 217 L N -0.952 120.328 121.223 0.095 0.000 2.342 217 L HA 0.620 4.958 4.340 -0.002 0.000 0.271 217 L C 0.793 177.771 176.870 0.180 0.000 1.008 217 L CA -1.203 53.734 54.840 0.161 0.000 0.818 217 L CB 1.880 44.117 42.059 0.295 0.000 1.296 217 L HN 0.140 nan 8.230 nan 0.000 0.427 218 R N 1.742 122.328 120.500 0.144 0.000 2.216 218 R HA 0.494 4.833 4.340 -0.002 0.000 0.332 218 R C -1.029 175.335 176.300 0.106 0.000 1.056 218 R CA -0.236 55.926 56.100 0.104 0.000 0.901 218 R CB 1.208 31.551 30.300 0.073 0.000 1.039 218 R HN 0.446 nan 8.270 nan 0.000 0.456 219 V N 3.366 123.319 119.914 0.065 0.000 2.769 219 V HA 0.477 4.596 4.120 -0.002 0.000 0.312 219 V C -1.009 175.074 176.094 -0.018 0.000 1.058 219 V CA -0.542 61.728 62.300 -0.051 0.000 0.952 219 V CB 1.988 33.625 31.823 -0.310 0.000 1.019 219 V HN 0.906 nan 8.190 nan 0.000 0.445 220 E N 3.218 123.399 120.200 -0.031 0.000 2.256 220 E HA 0.362 4.711 4.350 -0.002 0.000 0.268 220 E C -2.149 174.450 176.600 -0.000 0.000 0.877 220 E CA -0.725 55.677 56.400 0.004 0.000 0.757 220 E CB 1.853 31.539 29.700 -0.023 0.000 1.183 220 E HN 0.718 nan 8.360 nan 0.000 0.418 221 Y N 5.351 125.570 120.300 -0.135 0.000 2.327 221 Y HA 0.392 4.941 4.550 -0.002 0.000 0.336 221 Y C -1.303 174.439 175.900 -0.263 0.000 1.035 221 Y CA -0.678 57.211 58.100 -0.351 0.000 1.165 221 Y CB 0.559 38.828 38.460 -0.317 0.000 1.181 221 Y HN 0.414 nan 8.280 nan 0.000 0.494 222 L N 6.440 127.073 121.223 -0.983 0.000 2.296 222 L HA 0.408 4.747 4.340 -0.002 0.000 0.286 222 L C 0.126 176.378 176.870 -1.030 0.000 1.023 222 L CA -0.848 53.553 54.840 -0.731 0.000 0.812 222 L CB 1.424 43.227 42.059 -0.426 0.000 1.223 222 L HN 0.573 nan 8.230 nan 0.000 0.421 223 E N 1.450 121.260 120.200 -0.649 0.000 2.392 223 E HA 0.340 4.689 4.350 -0.002 0.000 0.259 223 E C 0.674 177.096 176.600 -0.298 0.000 1.108 223 E CA 0.906 57.047 56.400 -0.432 0.000 0.916 223 E CB 1.502 31.101 29.700 -0.168 0.000 0.989 223 E HN 0.831 nan 8.360 nan 0.000 0.432 224 G N 1.728 110.400 108.800 -0.213 0.000 3.226 224 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.270 224 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.270 224 G C 0.535 175.311 174.900 -0.206 0.000 1.592 224 G CA -0.055 44.945 45.100 -0.166 0.000 1.055 224 G HN 1.348 nan 8.290 nan 0.000 0.582 225 G N -0.257 108.424 108.800 -0.200 0.000 2.855 225 G HA2 0.199 4.158 3.960 -0.002 0.000 0.352 225 G HA3 0.199 4.158 3.960 -0.002 0.000 0.352 225 G C -0.905 173.902 174.900 -0.154 0.000 1.415 225 G CA 0.607 45.594 45.100 -0.189 0.000 0.871 225 G HN 1.167 nan 8.290 nan 0.000 0.543 226 P HA 0.076 nan 4.420 nan 0.000 0.218 226 P C 1.493 178.707 177.300 -0.143 0.000 1.149 226 P CA 1.985 64.997 63.100 -0.147 0.000 0.817 226 P CB 0.104 31.705 31.700 -0.166 0.000 0.785 227 S N -2.574 113.042 115.700 -0.140 0.000 2.629 227 S HA 0.410 4.879 4.470 -0.002 0.000 0.236 227 S C 1.321 175.815 174.600 -0.176 0.000 1.010 227 S CA 0.226 58.367 58.200 -0.099 0.000 0.981 227 S CB 0.302 63.500 63.200 -0.004 0.000 0.919 227 S HN 0.289 nan 8.310 nan 0.000 0.514 228 G N 2.504 111.179 108.800 -0.208 0.000 2.143 228 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.249 228 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.249 228 G C 0.649 175.256 174.900 -0.488 0.000 0.981 228 G CA 0.233 45.210 45.100 -0.205 0.000 0.665 228 G HN 0.521 nan 8.290 nan 0.000 0.528 229 R N 0.167 120.263 120.500 -0.673 0.000 2.362 229 R HA 0.477 4.815 4.340 -0.002 0.000 0.227 229 R C 1.643 177.655 176.300 -0.480 0.000 0.905 229 R CA 0.626 56.168 56.100 -0.930 0.000 1.067 229 R CB 0.348 29.988 30.300 -1.100 0.000 1.078 229 R HN 1.449 nan 8.270 nan 0.000 0.516 230 G N 1.146 109.727 108.800 -0.364 0.000 2.632 230 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.224 230 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.224 230 G C -0.862 173.816 174.900 -0.370 0.000 1.341 230 G CA -0.759 44.088 45.100 -0.422 0.000 0.880 230 G HN 0.111 nan 8.290 nan 0.000 0.566 231 L N -1.799 119.106 121.223 -0.530 0.000 2.556 231 L HA 0.625 4.963 4.340 -0.002 0.000 0.257 231 L C -1.100 175.517 176.870 -0.421 0.000 0.955 231 L CA -0.797 53.860 54.840 -0.306 0.000 0.850 231 L CB 2.205 44.141 42.059 -0.206 0.000 1.398 231 L HN 0.519 nan 8.230 nan 0.000 0.412 232 F N 1.558 121.488 119.950 -0.033 0.000 2.427 232 F HA 0.595 5.121 4.527 -0.002 0.000 0.346 232 F C -0.043 175.680 175.800 -0.128 0.000 1.120 232 F CA -0.751 57.173 58.000 -0.127 0.000 1.033 232 F CB 1.926 40.783 39.000 -0.238 0.000 1.126 232 F HN -0.085 nan 8.300 nan 0.000 0.462 233 V N 2.944 122.842 119.914 -0.026 0.000 2.378 233 V HA 0.781 4.900 4.120 -0.002 0.000 0.288 233 V C 0.112 176.217 176.094 0.018 0.000 1.016 233 V CA -0.683 61.631 62.300 0.023 0.000 0.840 233 V CB 1.304 33.123 31.823 -0.006 0.000 0.994 233 V HN 0.887 nan 8.190 nan 0.000 0.431 234 G N 3.157 112.092 108.800 0.225 0.000 2.542 234 G HA2 0.789 4.748 3.960 -0.002 0.000 0.311 234 G HA3 0.789 4.748 3.960 -0.002 0.000 0.311 234 G C -0.995 174.056 174.900 0.251 0.000 1.298 234 G CA -0.597 44.697 45.100 0.323 0.000 0.973 234 G HN 1.010 nan 8.290 nan 0.000 0.487 235 V N -1.060 118.963 119.914 0.181 0.000 3.078 235 V HA 0.814 4.933 4.120 -0.002 0.000 0.311 235 V C -2.904 173.255 176.094 0.110 0.000 1.138 235 V CA -3.113 59.261 62.300 0.123 0.000 1.007 235 V CB 2.208 34.079 31.823 0.079 0.000 1.045 235 V HN 0.514 nan 8.190 nan 0.000 0.432 236 P HA 0.236 nan 4.420 nan 0.000 0.258 236 P C 0.347 177.679 177.300 0.053 0.000 1.187 236 P CA 0.851 63.987 63.100 0.061 0.000 0.767 236 P CB 0.140 31.865 31.700 0.042 0.000 0.770 237 A N 0.000 122.852 122.820 0.054 0.000 2.254 237 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 237 A CA 0.000 52.064 52.037 0.044 0.000 0.836 237 A CB 0.000 19.026 19.000 0.043 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486