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 1wnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 L N 2.167 123.388 121.223 -0.003 0.000 2.291 2 L HA 0.281 4.631 4.340 0.016 0.000 0.214 2 L C 1.497 178.388 176.870 0.035 0.000 1.120 2 L CA 1.310 56.158 54.840 0.015 0.000 0.799 2 L CB -0.651 41.429 42.059 0.035 0.000 0.925 2 L HN 0.776 nan 8.230 nan 0.000 0.446 3 G N 1.339 110.157 108.800 0.030 0.000 2.323 3 G HA2 -0.281 3.689 3.960 0.016 0.000 0.292 3 G HA3 -0.281 3.689 3.960 0.016 0.000 0.292 3 G C 0.168 175.093 174.900 0.041 0.000 1.040 3 G CA -0.089 45.029 45.100 0.030 0.000 0.942 3 G HN 0.235 nan 8.290 nan 0.000 0.506 4 L N -0.691 120.565 121.223 0.055 0.000 2.426 4 L HA 0.311 4.660 4.340 0.016 0.000 0.271 4 L C 1.234 178.127 176.870 0.038 0.000 1.169 4 L CA -0.178 54.696 54.840 0.057 0.000 0.836 4 L CB 0.652 42.758 42.059 0.079 0.000 1.112 4 L HN -0.018 nan 8.230 nan 0.000 0.465 5 K N 0.883 121.301 120.400 0.029 0.000 2.438 5 K HA 0.146 4.476 4.320 0.016 0.000 0.205 5 K C 0.416 177.029 176.600 0.022 0.000 1.033 5 K CA -0.054 56.247 56.287 0.023 0.000 1.089 5 K CB 0.380 32.891 32.500 0.018 0.000 0.857 5 K HN 0.752 nan 8.250 nan 0.000 0.522 6 T N -1.701 112.866 114.554 0.023 0.000 2.856 6 T HA 0.142 4.501 4.350 0.016 0.000 0.306 6 T C 1.383 176.103 174.700 0.034 0.000 1.062 6 T CA -0.165 61.949 62.100 0.023 0.000 1.083 6 T CB 1.284 70.160 68.868 0.014 0.000 0.984 6 T HN -0.100 nan 8.240 nan 0.000 0.542 7 S N 0.561 116.287 115.700 0.043 0.000 2.371 7 S HA 0.167 4.647 4.470 0.016 0.000 0.221 7 S C 1.610 176.249 174.600 0.065 0.000 1.036 7 S CA 0.394 58.624 58.200 0.050 0.000 0.965 7 S CB -0.311 62.920 63.200 0.052 0.000 0.845 7 S HN 0.714 nan 8.310 nan 0.000 0.475 8 I N -0.162 120.459 120.570 0.085 0.000 3.650 8 I HA 0.263 4.443 4.170 0.016 0.000 0.261 8 I C -0.247 175.903 176.117 0.055 0.000 1.154 8 I CA 0.024 61.382 61.300 0.097 0.000 1.418 8 I CB 0.221 38.334 38.000 0.189 0.000 1.539 8 I HN 0.028 nan 8.210 nan 0.000 0.449 9 I N 2.796 123.387 120.570 0.034 0.000 2.494 9 I HA 0.134 4.314 4.170 0.016 0.000 0.289 9 I C 0.989 177.101 176.117 -0.008 0.000 1.106 9 I CA 0.763 62.047 61.300 -0.025 0.000 1.369 9 I CB 0.122 38.078 38.000 -0.073 0.000 1.410 9 I HN 0.582 nan 8.210 nan 0.000 0.523 10 G N 5.161 113.972 108.800 0.017 0.000 2.163 10 G HA2 -0.224 3.745 3.960 0.016 0.000 0.213 10 G HA3 -0.224 3.745 3.960 0.016 0.000 0.213 10 G C 1.058 175.999 174.900 0.069 0.000 0.991 10 G CA -0.279 44.855 45.100 0.056 0.000 0.653 10 G HN 0.637 nan 8.290 nan 0.000 0.518 11 R N -0.380 120.153 120.500 0.056 0.000 2.127 11 R HA 0.030 4.380 4.340 0.016 0.000 0.238 11 R C 1.176 177.513 176.300 0.063 0.000 1.134 11 R CA 1.226 57.359 56.100 0.055 0.000 0.975 11 R CB 0.001 30.332 30.300 0.051 0.000 0.865 11 R HN 0.407 nan 8.270 nan 0.000 0.447 12 R N -0.386 120.158 120.500 0.074 0.000 2.725 12 R HA 0.469 4.819 4.340 0.016 0.000 0.277 12 R C -1.520 174.844 176.300 0.108 0.000 0.987 12 R CA -0.697 55.452 56.100 0.081 0.000 0.901 12 R CB 2.942 33.289 30.300 0.077 0.000 1.207 12 R HN -0.171 nan 8.270 nan 0.000 0.463 13 V N 3.749 123.728 119.914 0.108 0.000 2.623 13 V HA 0.463 4.592 4.120 0.016 0.000 0.304 13 V C -0.518 175.633 176.094 0.096 0.000 1.054 13 V CA -0.656 61.726 62.300 0.136 0.000 0.882 13 V CB 2.175 34.093 31.823 0.159 0.000 1.002 13 V HN 0.606 nan 8.190 nan 0.000 0.424 14 I N 5.179 125.820 120.570 0.117 0.000 2.354 14 I HA 0.390 4.570 4.170 0.016 0.000 0.286 14 I C -0.935 175.216 176.117 0.057 0.000 1.007 14 I CA -0.640 60.681 61.300 0.036 0.000 1.167 14 I CB 1.161 39.202 38.000 0.068 0.000 1.320 14 I HN 0.698 nan 8.210 nan 0.000 0.458 15 Y N 7.808 128.004 120.300 -0.174 0.000 2.342 15 Y HA 0.611 5.169 4.550 0.015 0.000 0.334 15 Y C -1.532 174.215 175.900 -0.256 0.000 1.067 15 Y CA -0.562 57.470 58.100 -0.114 0.000 1.128 15 Y CB 0.949 39.322 38.460 -0.144 0.000 1.200 15 Y HN 0.303 nan 8.280 nan 0.000 0.464 16 F N 4.190 123.533 119.950 -1.012 0.000 2.540 16 F HA 0.355 4.891 4.527 0.015 0.000 0.317 16 F C 0.968 176.166 175.800 -1.004 0.000 1.104 16 F CA -0.769 56.708 58.000 -0.872 0.000 0.913 16 F CB 2.279 40.992 39.000 -0.479 0.000 1.170 16 F HN 0.593 nan 8.300 nan 0.000 0.450 17 Q N 0.668 120.165 119.800 -0.507 0.000 2.119 17 Q HA -0.078 4.272 4.340 0.016 0.000 0.201 17 Q C 0.116 176.077 176.000 -0.065 0.000 0.972 17 Q CA 1.301 56.985 55.803 -0.199 0.000 0.847 17 Q CB 0.469 29.178 28.738 -0.049 0.000 0.903 17 Q HN 0.687 nan 8.270 nan 0.000 0.433 18 E N -0.472 119.707 120.200 -0.036 0.000 2.372 18 E HA 0.556 4.916 4.350 0.016 0.000 0.279 18 E C -1.876 174.688 176.600 -0.059 0.000 0.946 18 E CA -0.383 56.003 56.400 -0.025 0.000 0.769 18 E CB 1.795 31.488 29.700 -0.012 0.000 1.230 18 E HN 0.071 nan 8.360 nan 0.000 0.442 19 I N 1.948 122.431 120.570 -0.146 0.000 3.004 19 I HA 0.223 4.403 4.170 0.016 0.000 0.305 19 I C 1.059 177.063 176.117 -0.188 0.000 1.312 19 I CA -0.302 60.834 61.300 -0.273 0.000 0.992 19 I CB 2.253 39.864 38.000 -0.648 0.000 1.282 19 I HN 0.848 nan 8.210 nan 0.000 0.449 20 T N 0.800 115.259 114.554 -0.159 0.000 2.701 20 T HA 0.019 4.379 4.350 0.016 0.000 0.263 20 T C 0.659 175.286 174.700 -0.122 0.000 1.040 20 T CA 0.990 63.028 62.100 -0.103 0.000 1.147 20 T CB -0.169 68.663 68.868 -0.060 0.000 0.865 20 T HN 0.531 nan 8.240 nan 0.000 0.426 21 S N 0.165 115.778 115.700 -0.144 0.000 2.592 21 S HA 0.422 4.902 4.470 0.016 0.000 0.275 21 S C 0.824 175.330 174.600 -0.157 0.000 1.169 21 S CA 0.017 58.127 58.200 -0.149 0.000 0.958 21 S CB 1.462 64.595 63.200 -0.111 0.000 1.095 21 S HN 0.510 nan 8.310 nan 0.000 0.471 22 T N 2.867 117.322 114.554 -0.166 0.000 2.821 22 T HA -0.070 4.289 4.350 0.016 0.000 0.267 22 T C 1.434 176.102 174.700 -0.053 0.000 1.046 22 T CA 1.572 63.594 62.100 -0.130 0.000 1.139 22 T CB -0.615 68.207 68.868 -0.077 0.000 0.871 22 T HN 0.529 nan 8.240 nan 0.000 0.454 23 N N 1.191 119.830 118.700 -0.102 0.000 2.142 23 N HA -0.037 4.712 4.740 0.016 0.000 0.186 23 N C 2.064 177.538 175.510 -0.059 0.000 1.023 23 N CA 1.058 54.051 53.050 -0.095 0.000 0.852 23 N CB -0.224 38.163 38.487 -0.168 0.000 0.998 23 N HN 0.396 nan 8.380 nan 0.000 0.424 24 E N -0.193 119.974 120.200 -0.055 0.000 2.077 24 E HA -0.143 4.216 4.350 0.016 0.000 0.193 24 E C 1.751 178.333 176.600 -0.029 0.000 0.989 24 E CA 0.533 56.912 56.400 -0.035 0.000 0.800 24 E CB -0.469 29.218 29.700 -0.021 0.000 0.746 24 E HN 0.404 nan 8.360 nan 0.000 0.452 25 F N 1.431 121.297 119.950 -0.139 0.000 2.171 25 F HA -0.154 4.382 4.527 0.016 0.000 0.300 25 F C 2.212 177.963 175.800 -0.082 0.000 1.090 25 F CA 1.482 59.406 58.000 -0.127 0.000 1.293 25 F CB -0.114 38.758 39.000 -0.213 0.000 1.013 25 F HN -0.011 nan 8.300 nan 0.000 0.486 26 A N 0.092 122.961 122.820 0.082 0.000 1.930 26 A HA -0.157 4.173 4.320 0.016 0.000 0.217 26 A C 2.196 179.722 177.584 -0.096 0.000 1.175 26 A CA 1.672 53.721 52.037 0.020 0.000 0.627 26 A CB -0.568 18.462 19.000 0.050 0.000 0.815 26 A HN 0.437 nan 8.150 nan 0.000 0.443 27 K N -0.888 119.451 120.400 -0.101 0.000 2.057 27 K HA -0.061 4.269 4.320 0.016 0.000 0.206 27 K C 2.014 178.508 176.600 -0.178 0.000 1.050 27 K CA 1.756 57.976 56.287 -0.112 0.000 0.935 27 K CB -0.261 32.190 32.500 -0.082 0.000 0.715 27 K HN 0.446 nan 8.250 nan 0.000 0.439 28 T N 0.681 115.094 114.554 -0.234 0.000 2.896 28 T HA 0.009 4.369 4.350 0.016 0.000 0.263 28 T C 0.934 175.361 174.700 -0.455 0.000 1.050 28 T CA 0.485 62.402 62.100 -0.305 0.000 1.140 28 T CB 0.094 68.801 68.868 -0.269 0.000 0.877 28 T HN 0.052 nan 8.240 nan 0.000 0.457 29 S N 0.677 116.056 115.700 -0.534 0.000 2.603 29 S HA 0.326 4.806 4.470 0.016 0.000 0.268 29 S C -0.787 173.585 174.600 -0.379 0.000 1.317 29 S CA -0.573 57.297 58.200 -0.550 0.000 1.012 29 S CB 0.178 62.904 63.200 -0.790 0.000 0.926 29 S HN 0.263 nan 8.310 nan 0.000 0.539 30 Y N 1.955 122.183 120.300 -0.120 0.000 2.556 30 Y HA 0.435 4.995 4.550 0.016 0.000 0.352 30 Y C 0.072 175.956 175.900 -0.027 0.000 1.006 30 Y CA -0.288 57.778 58.100 -0.056 0.000 1.277 30 Y CB -0.383 38.055 38.460 -0.036 0.000 1.136 30 Y HN 0.321 nan 8.280 nan 0.000 0.523 31 L N 2.924 124.218 121.223 0.118 0.000 2.371 31 L HA 0.497 4.847 4.340 0.016 0.000 0.262 31 L C -0.211 176.711 176.870 0.086 0.000 1.006 31 L CA -1.291 53.608 54.840 0.098 0.000 0.818 31 L CB 1.969 44.078 42.059 0.083 0.000 1.354 31 L HN 0.319 nan 8.230 nan 0.000 0.415 32 E N 1.239 121.487 120.200 0.079 0.000 2.373 32 E HA 0.101 4.461 4.350 0.016 0.000 0.263 32 E C -0.485 176.148 176.600 0.054 0.000 1.073 32 E CA -0.334 56.105 56.400 0.064 0.000 0.894 32 E CB 1.092 30.828 29.700 0.060 0.000 1.008 32 E HN 0.460 nan 8.360 nan 0.000 0.420 33 E N -0.193 120.038 120.200 0.051 0.000 2.414 33 E HA 0.104 4.463 4.350 0.016 0.000 0.263 33 E C 0.659 177.277 176.600 0.030 0.000 1.000 33 E CA 0.863 57.287 56.400 0.040 0.000 0.914 33 E CB 0.152 29.894 29.700 0.069 0.000 0.948 33 E HN 0.691 nan 8.360 nan 0.000 0.444 34 G N 3.191 111.981 108.800 -0.015 0.000 2.195 34 G HA2 -0.253 3.717 3.960 0.016 0.000 0.246 34 G HA3 -0.253 3.717 3.960 0.016 0.000 0.246 34 G C 0.360 175.266 174.900 0.010 0.000 0.984 34 G CA 0.279 45.367 45.100 -0.020 0.000 0.633 34 G HN 0.613 nan 8.290 nan 0.000 0.525 35 T N 1.323 115.898 114.554 0.035 0.000 2.888 35 T HA 0.459 4.819 4.350 0.016 0.000 0.301 35 T C 0.437 175.185 174.700 0.080 0.000 1.001 35 T CA 0.232 62.376 62.100 0.074 0.000 1.147 35 T CB 2.031 70.959 68.868 0.099 0.000 0.931 35 T HN 0.475 nan 8.240 nan 0.000 0.541 36 V N 5.365 125.349 119.914 0.117 0.000 2.435 36 V HA 0.408 4.537 4.120 0.016 0.000 0.290 36 V C -0.080 176.125 176.094 0.185 0.000 1.030 36 V CA -0.917 61.468 62.300 0.142 0.000 0.881 36 V CB 1.496 33.439 31.823 0.201 0.000 0.983 36 V HN 0.690 nan 8.190 nan 0.000 0.445 37 I N 5.379 126.053 120.570 0.173 0.000 2.339 37 I HA 0.520 4.699 4.170 0.016 0.000 0.290 37 I C -0.226 175.986 176.117 0.157 0.000 0.994 37 I CA -0.347 61.064 61.300 0.185 0.000 1.191 37 I CB 1.446 39.544 38.000 0.163 0.000 1.343 37 I HN 0.374 nan 8.210 nan 0.000 0.458 38 V N 6.055 126.085 119.914 0.194 0.000 2.789 38 V HA 0.929 5.059 4.120 0.016 0.000 0.311 38 V C -0.841 175.356 176.094 0.173 0.000 1.073 38 V CA -0.282 62.126 62.300 0.180 0.000 0.921 38 V CB 2.055 33.986 31.823 0.180 0.000 1.009 38 V HN 0.901 nan 8.190 nan 0.000 0.426 39 A N 3.716 126.627 122.820 0.152 0.000 2.475 39 A HA 0.640 4.970 4.320 0.016 0.000 0.301 39 A C 0.233 177.955 177.584 0.230 0.000 1.059 39 A CA -0.420 51.679 52.037 0.104 0.000 0.710 39 A CB 1.576 20.572 19.000 -0.007 0.000 1.288 39 A HN 0.788 nan 8.150 nan 0.000 0.408 40 D N 0.562 121.070 120.400 0.179 0.000 2.178 40 D HA -0.040 4.609 4.640 0.016 0.000 0.201 40 D C 0.399 176.922 176.300 0.371 0.000 0.980 40 D CA 1.900 56.045 54.000 0.243 0.000 0.842 40 D CB 0.145 41.059 40.800 0.191 0.000 0.948 40 D HN 0.693 nan 8.370 nan 0.000 0.472 41 K N -0.619 119.942 120.400 0.269 0.000 2.568 41 K HA 0.442 4.772 4.320 0.016 0.000 0.273 41 K C -1.197 175.383 176.600 -0.034 0.000 0.951 41 K CA -0.850 55.536 56.287 0.165 0.000 0.854 41 K CB 1.793 34.352 32.500 0.099 0.000 1.424 41 K HN -0.270 nan 8.250 nan 0.000 0.427 42 Q N 1.019 120.682 119.800 -0.228 0.000 2.312 42 Q HA 0.232 4.581 4.340 0.016 0.000 0.263 42 Q C 0.163 176.058 176.000 -0.175 0.000 0.995 42 Q CA -0.655 55.018 55.803 -0.216 0.000 0.853 42 Q CB 2.230 30.794 28.738 -0.290 0.000 1.300 42 Q HN 0.901 nan 8.270 nan 0.000 0.448 43 T N -1.269 113.214 114.554 -0.119 0.000 3.051 43 T HA 0.182 4.542 4.350 0.016 0.000 0.255 43 T C 0.965 175.624 174.700 -0.068 0.000 1.085 43 T CA 0.386 62.435 62.100 -0.084 0.000 1.109 43 T CB 0.222 69.055 68.868 -0.058 0.000 0.921 43 T HN 0.540 nan 8.240 nan 0.000 0.488 44 M N 1.596 121.156 119.600 -0.067 0.000 3.320 44 M HA 0.409 4.898 4.480 0.016 0.000 0.414 44 M C 0.552 176.851 176.300 -0.002 0.000 1.553 44 M CA -0.721 54.565 55.300 -0.024 0.000 0.742 44 M CB 1.410 34.005 32.600 -0.009 0.000 1.434 44 M HN 0.270 nan 8.290 nan 0.000 0.505 45 G N 0.519 109.293 108.800 -0.044 0.000 2.572 45 G HA2 0.546 4.515 3.960 0.016 0.000 0.261 45 G HA3 0.546 4.515 3.960 0.016 0.000 0.261 45 G C -0.654 174.293 174.900 0.078 0.000 1.197 45 G CA -0.092 44.962 45.100 -0.075 0.000 0.870 45 G HN 0.642 nan 8.290 nan 0.000 0.548 46 H N -1.778 117.298 119.070 0.010 0.000 3.017 46 H HA 0.622 5.188 4.556 0.016 0.000 0.346 46 H C 0.024 175.363 175.328 0.019 0.000 1.286 46 H CA -0.543 55.552 56.048 0.078 0.000 1.120 46 H CB 1.111 30.888 29.762 0.025 0.000 1.860 46 H HN 0.813 nan 8.280 nan 0.000 0.542 47 G N 0.076 109.040 108.800 0.274 0.000 2.532 47 G HA2 0.182 4.152 3.960 0.016 0.000 0.291 47 G HA3 0.182 4.152 3.960 0.016 0.000 0.291 47 G C 0.763 175.740 174.900 0.128 0.000 1.349 47 G CA -0.595 44.584 45.100 0.131 0.000 1.038 47 G HN 0.743 nan 8.290 nan 0.000 0.518 48 R N -1.293 119.233 120.500 0.044 0.000 2.170 48 R HA 0.005 4.355 4.340 0.016 0.000 0.242 48 R C 1.061 177.371 176.300 0.017 0.000 1.145 48 R CA 0.985 57.096 56.100 0.019 0.000 0.984 48 R CB -0.165 30.123 30.300 -0.020 0.000 0.869 48 R HN 0.295 nan 8.270 nan 0.000 0.455 49 L N 1.467 122.712 121.223 0.036 0.000 2.984 49 L HA 0.083 4.433 4.340 0.016 0.000 0.246 49 L C 0.057 176.932 176.870 0.009 0.000 1.268 49 L CA -0.028 54.813 54.840 0.003 0.000 1.054 49 L CB -0.330 41.725 42.059 -0.006 0.000 1.393 49 L HN 0.318 nan 8.230 nan 0.000 0.532 50 N N 1.723 120.447 118.700 0.040 0.000 2.693 50 N HA -0.246 4.504 4.740 0.016 0.000 0.249 50 N C 0.094 175.573 175.510 -0.052 0.000 1.119 50 N CA 0.793 53.781 53.050 -0.104 0.000 0.717 50 N CB -0.477 37.878 38.487 -0.220 0.000 1.071 50 N HN 0.403 nan 8.380 nan 0.000 0.555 51 R N 0.744 121.287 120.500 0.071 0.000 2.368 51 R HA 0.220 4.569 4.340 0.016 0.000 0.302 51 R C 0.303 176.691 176.300 0.147 0.000 1.002 51 R CA -0.866 55.278 56.100 0.073 0.000 0.929 51 R CB 1.017 31.357 30.300 0.067 0.000 1.073 51 R HN 0.213 nan 8.270 nan 0.000 0.464 52 K N 2.568 123.025 120.400 0.095 0.000 2.569 52 K HA -0.151 4.179 4.320 0.016 0.000 0.280 52 K C -0.904 175.782 176.600 0.144 0.000 0.984 52 K CA 0.603 56.955 56.287 0.109 0.000 1.064 52 K CB 0.543 33.060 32.500 0.029 0.000 0.866 52 K HN 0.528 nan 8.250 nan 0.000 0.492 53 W N 5.301 126.573 121.300 -0.046 0.000 2.587 53 W HA 0.220 4.890 4.660 0.017 0.000 0.324 53 W C -1.020 175.388 176.519 -0.186 0.000 1.040 53 W CA -0.694 56.590 57.345 -0.102 0.000 1.222 53 W CB 1.417 30.802 29.460 -0.124 0.000 1.381 53 W HN 0.578 nan 8.180 nan 0.000 0.483 54 E N 3.165 123.029 120.200 -0.560 0.000 2.223 54 E HA 0.163 4.522 4.350 0.016 0.000 0.282 54 E C -0.435 175.853 176.600 -0.521 0.000 1.046 54 E CA 0.029 56.184 56.400 -0.408 0.000 0.857 54 E CB 1.375 30.869 29.700 -0.343 0.000 1.055 54 E HN 0.240 nan 8.360 nan 0.000 0.409 55 S N 4.673 120.068 115.700 -0.508 0.000 2.139 55 S HA 0.258 4.737 4.470 0.016 0.000 0.183 55 S C -2.235 172.102 174.600 -0.438 0.000 1.473 55 S CA -1.061 56.476 58.200 -1.105 0.000 1.263 55 S CB 0.632 63.012 63.200 -1.367 0.000 1.170 55 S HN 0.363 nan 8.310 nan 0.000 0.430 56 P HA 0.243 nan 4.420 nan 0.000 0.276 56 P C -0.389 177.145 177.300 0.390 0.000 1.261 56 P CA -0.471 62.718 63.100 0.148 0.000 0.800 56 P CB 0.753 32.513 31.700 0.099 0.000 1.066 57 E N -0.564 119.788 120.200 0.253 0.000 2.442 57 E HA 0.288 4.648 4.350 0.016 0.000 0.262 57 E C 1.043 177.757 176.600 0.190 0.000 1.004 57 E CA 0.923 57.466 56.400 0.237 0.000 0.928 57 E CB -0.351 29.432 29.700 0.138 0.000 0.937 57 E HN 0.819 nan 8.360 nan 0.000 0.446 58 G N 1.865 110.736 108.800 0.118 0.000 2.253 58 G HA2 -0.174 3.796 3.960 0.016 0.000 0.209 58 G HA3 -0.174 3.796 3.960 0.016 0.000 0.209 58 G C 0.444 175.284 174.900 -0.099 0.000 0.997 58 G CA -0.380 44.735 45.100 0.025 0.000 0.640 58 G HN 0.816 nan 8.290 nan 0.000 0.496 59 G N -0.620 108.059 108.800 -0.202 0.000 2.521 59 G HA2 0.688 4.658 3.960 0.016 0.000 0.323 59 G HA3 0.688 4.658 3.960 0.016 0.000 0.323 59 G C -0.842 173.303 174.900 -1.259 0.000 1.211 59 G CA -0.618 43.978 45.100 -0.841 0.000 0.979 59 G HN 0.885 nan 8.290 nan 0.000 0.490 60 L N 0.460 120.937 121.223 -1.244 0.000 2.277 60 L HA 0.583 4.932 4.340 0.016 0.000 0.284 60 L C -1.401 175.091 176.870 -0.631 0.000 1.028 60 L CA -1.151 53.262 54.840 -0.713 0.000 0.835 60 L CB 0.271 42.141 42.059 -0.315 0.000 1.215 60 L HN 0.508 nan 8.230 nan 0.000 0.425 61 W N 7.716 129.051 121.300 0.058 0.000 2.336 61 W HA 0.615 5.283 4.660 0.013 0.000 0.315 61 W C -0.875 175.645 176.519 0.002 0.000 1.016 61 W CA -0.973 56.377 57.345 0.007 0.000 1.318 61 W CB 0.966 30.430 29.460 0.006 0.000 1.247 61 W HN 0.381 nan 8.180 nan 0.000 0.414 62 L N 0.558 121.879 121.223 0.162 0.000 2.479 62 L HA 0.943 5.293 4.340 0.016 0.000 0.255 62 L C -0.411 176.478 176.870 0.032 0.000 1.026 62 L CA -1.100 53.806 54.840 0.110 0.000 0.842 62 L CB 1.939 44.090 42.059 0.154 0.000 1.444 62 L HN 0.044 nan 8.230 nan 0.000 0.409 63 S N 0.615 116.334 115.700 0.031 0.000 2.546 63 S HA 0.856 5.336 4.470 0.016 0.000 0.274 63 S C -0.890 173.711 174.600 0.002 0.000 1.121 63 S CA -0.438 57.754 58.200 -0.013 0.000 0.887 63 S CB 1.613 64.802 63.200 -0.019 0.000 1.094 63 S HN 0.594 nan 8.310 nan 0.000 0.474 64 I N 1.726 122.268 120.570 -0.047 0.000 2.498 64 I HA 0.403 4.582 4.170 0.016 0.000 0.290 64 I C -0.814 175.253 176.117 -0.084 0.000 1.032 64 I CA -1.035 60.226 61.300 -0.064 0.000 1.073 64 I CB 1.943 39.867 38.000 -0.127 0.000 1.251 64 I HN 0.260 nan 8.210 nan 0.000 0.426 65 V N 7.195 127.076 119.914 -0.054 0.000 2.432 65 V HA 0.369 4.499 4.120 0.016 0.000 0.271 65 V C 0.100 176.134 176.094 -0.100 0.000 1.046 65 V CA -0.107 62.162 62.300 -0.051 0.000 0.945 65 V CB 0.903 32.725 31.823 -0.001 0.000 0.992 65 V HN 0.448 nan 8.190 nan 0.000 0.471 66 L N 3.764 124.923 121.223 -0.107 0.000 2.354 66 L HA 0.607 4.957 4.340 0.016 0.000 0.264 66 L C 0.086 176.964 176.870 0.013 0.000 1.008 66 L CA -0.342 54.423 54.840 -0.125 0.000 0.819 66 L CB 2.313 44.213 42.059 -0.265 0.000 1.339 66 L HN 0.533 nan 8.230 nan 0.000 0.420 67 S N 2.251 118.018 115.700 0.110 0.000 2.300 67 S HA 0.342 4.822 4.470 0.016 0.000 0.172 67 S C -2.529 172.185 174.600 0.191 0.000 1.484 67 S CA -0.998 57.275 58.200 0.121 0.000 1.265 67 S CB 0.364 63.620 63.200 0.093 0.000 1.313 67 S HN 0.339 nan 8.310 nan 0.000 0.387 68 P HA 0.245 nan 4.420 nan 0.000 0.276 68 P C -0.952 176.437 177.300 0.148 0.000 1.253 68 P CA -0.316 62.944 63.100 0.268 0.000 0.766 68 P CB 0.513 32.458 31.700 0.408 0.000 0.845 69 K N 3.205 123.656 120.400 0.085 0.000 2.598 69 K HA 0.293 4.623 4.320 0.016 0.000 0.226 69 K C 0.381 176.984 176.600 0.005 0.000 1.156 69 K CA -0.585 55.729 56.287 0.046 0.000 1.122 69 K CB 0.733 33.253 32.500 0.033 0.000 1.739 69 K HN 0.340 nan 8.250 nan 0.000 0.472 70 V N -1.737 118.180 119.914 0.007 0.000 3.093 70 V HA 0.568 4.698 4.120 0.016 0.000 0.320 70 V C -2.551 173.528 176.094 -0.025 0.000 1.093 70 V CA -2.785 59.480 62.300 -0.060 0.000 1.016 70 V CB 0.896 32.625 31.823 -0.157 0.000 1.096 70 V HN 0.202 nan 8.190 nan 0.000 0.452 71 P HA 0.080 nan 4.420 nan 0.000 0.264 71 P C 0.434 177.745 177.300 0.018 0.000 1.183 71 P CA 0.314 63.405 63.100 -0.016 0.000 0.763 71 P CB 0.457 32.136 31.700 -0.034 0.000 0.807 72 Q N 4.530 124.353 119.800 0.038 0.000 2.268 72 Q HA -0.264 4.086 4.340 0.016 0.000 0.210 72 Q C 1.699 177.752 176.000 0.087 0.000 0.988 72 Q CA 2.215 58.056 55.803 0.062 0.000 0.883 72 Q CB -0.404 28.370 28.738 0.060 0.000 0.911 72 Q HN 0.545 nan 8.270 nan 0.000 0.430 73 K N -1.102 119.348 120.400 0.083 0.000 2.097 73 K HA -0.121 4.208 4.320 0.016 0.000 0.205 73 K C 0.926 177.576 176.600 0.084 0.000 1.050 73 K CA 1.607 57.968 56.287 0.124 0.000 0.938 73 K CB -0.070 32.492 32.500 0.103 0.000 0.718 73 K HN 0.153 nan 8.250 nan 0.000 0.442 74 D N 1.038 121.454 120.400 0.028 0.000 2.354 74 D HA -0.032 4.618 4.640 0.016 0.000 0.209 74 D C 1.853 178.261 176.300 0.179 0.000 1.015 74 D CA 0.082 54.101 54.000 0.031 0.000 0.867 74 D CB 0.158 40.897 40.800 -0.102 0.000 0.933 74 D HN 0.094 nan 8.370 nan 0.000 0.520 75 L N 1.911 123.230 121.223 0.161 0.000 2.013 75 L HA -0.124 4.226 4.340 0.016 0.000 0.212 75 L C -0.855 176.112 176.870 0.162 0.000 1.073 75 L CA 2.192 57.155 54.840 0.206 0.000 0.753 75 L CB -1.807 40.327 42.059 0.125 0.000 0.890 75 L HN -0.061 nan 8.230 nan 0.000 0.432 76 P HA -0.174 nan 4.420 nan 0.000 0.222 76 P C 1.178 178.446 177.300 -0.054 0.000 1.142 76 P CA 1.401 64.511 63.100 0.018 0.000 0.788 76 P CB -0.009 31.754 31.700 0.105 0.000 0.767 77 K N -1.116 119.362 120.400 0.129 0.000 2.439 77 K HA 0.008 4.337 4.320 0.016 0.000 0.197 77 K C 1.741 178.285 176.600 -0.093 0.000 1.041 77 K CA 0.342 56.753 56.287 0.206 0.000 0.970 77 K CB -0.417 32.359 32.500 0.459 0.000 0.773 77 K HN 0.078 nan 8.250 nan 0.000 0.479 78 I N 0.998 121.402 120.570 -0.277 0.000 2.315 78 I HA -0.255 3.924 4.170 0.016 0.000 0.251 78 I C 2.147 178.005 176.117 -0.431 0.000 1.125 78 I CA 1.443 62.454 61.300 -0.483 0.000 1.392 78 I CB -0.969 36.845 38.000 -0.309 0.000 1.065 78 I HN 0.068 nan 8.210 nan 0.000 0.424 79 V N -1.633 117.944 119.914 -0.563 0.000 2.453 79 V HA -0.269 3.860 4.120 0.016 0.000 0.252 79 V C 2.224 177.959 176.094 -0.598 0.000 1.068 79 V CA 1.692 63.556 62.300 -0.726 0.000 1.070 79 V CB -1.385 29.687 31.823 -1.251 0.000 0.664 79 V HN 0.158 nan 8.190 nan 0.000 0.461 80 F N 0.014 119.823 119.950 -0.235 0.000 2.615 80 F HA 0.311 4.846 4.527 0.014 0.000 0.297 80 F C 2.085 177.804 175.800 -0.136 0.000 1.124 80 F CA 0.446 58.356 58.000 -0.151 0.000 1.451 80 F CB -0.658 38.294 39.000 -0.081 0.000 1.103 80 F HN 0.085 nan 8.300 nan 0.000 0.569 81 L N -0.148 121.049 121.223 -0.044 0.000 2.042 81 L HA -0.187 4.163 4.340 0.016 0.000 0.210 81 L C 2.751 179.587 176.870 -0.056 0.000 1.076 81 L CA 1.622 56.420 54.840 -0.071 0.000 0.749 81 L CB -1.370 40.584 42.059 -0.174 0.000 0.893 81 L HN 0.290 nan 8.230 nan 0.000 0.432 82 G N -0.689 108.054 108.800 -0.095 0.000 2.402 82 G HA2 -0.212 3.757 3.960 0.016 0.000 0.216 82 G HA3 -0.212 3.757 3.960 0.016 0.000 0.216 82 G C 1.769 176.644 174.900 -0.043 0.000 1.162 82 G CA 0.771 45.819 45.100 -0.085 0.000 0.777 82 G HN 0.471 nan 8.290 nan 0.000 0.539 83 A N 0.123 122.933 122.820 -0.016 0.000 1.902 83 A HA 0.079 4.409 4.320 0.016 0.000 0.217 83 A C 2.596 180.202 177.584 0.036 0.000 1.181 83 A CA 1.827 53.879 52.037 0.025 0.000 0.623 83 A CB -0.634 18.410 19.000 0.073 0.000 0.818 83 A HN 0.252 nan 8.150 nan 0.000 0.443 84 V N -0.105 119.836 119.914 0.045 0.000 2.358 84 V HA -0.153 3.976 4.120 0.016 0.000 0.246 84 V C 2.808 178.913 176.094 0.019 0.000 1.047 84 V CA 1.856 64.178 62.300 0.037 0.000 1.035 84 V CB -1.384 30.464 31.823 0.043 0.000 0.658 84 V HN 0.615 nan 8.190 nan 0.000 0.452 85 G N -0.224 108.578 108.800 0.004 0.000 2.440 85 G HA2 -0.208 3.761 3.960 0.016 0.000 0.218 85 G HA3 -0.208 3.761 3.960 0.016 0.000 0.218 85 G C 1.676 176.572 174.900 -0.007 0.000 1.154 85 G CA 1.256 46.351 45.100 -0.008 0.000 0.767 85 G HN 0.379 nan 8.290 nan 0.000 0.552 86 V N 0.415 120.323 119.914 -0.010 0.000 2.295 86 V HA -0.168 3.961 4.120 0.016 0.000 0.246 86 V C 3.031 179.132 176.094 0.012 0.000 1.049 86 V CA 1.466 63.761 62.300 -0.008 0.000 1.024 86 V CB -0.391 31.428 31.823 -0.007 0.000 0.648 86 V HN 0.246 nan 8.190 nan 0.000 0.447 87 V N 0.012 119.939 119.914 0.021 0.000 2.287 87 V HA -0.304 3.826 4.120 0.016 0.000 0.248 87 V C 2.441 178.557 176.094 0.036 0.000 1.053 87 V CA 2.269 64.586 62.300 0.029 0.000 1.027 87 V CB -0.687 31.154 31.823 0.029 0.000 0.646 87 V HN 0.642 nan 8.190 nan 0.000 0.447 88 E N -0.393 119.827 120.200 0.033 0.000 2.077 88 E HA -0.205 4.155 4.350 0.016 0.000 0.193 88 E C 2.285 178.924 176.600 0.064 0.000 0.989 88 E CA 1.802 58.225 56.400 0.038 0.000 0.800 88 E CB -0.325 29.392 29.700 0.027 0.000 0.746 88 E HN 0.559 nan 8.360 nan 0.000 0.452 89 T N 1.534 116.130 114.554 0.071 0.000 2.777 89 T HA -0.086 4.274 4.350 0.016 0.000 0.266 89 T C 1.946 176.777 174.700 0.218 0.000 1.040 89 T CA 0.698 62.881 62.100 0.138 0.000 1.141 89 T CB -0.125 68.785 68.868 0.069 0.000 0.868 89 T HN 0.078 nan 8.240 nan 0.000 0.444 90 L N 0.422 121.713 121.223 0.113 0.000 2.046 90 L HA -0.097 4.253 4.340 0.016 0.000 0.208 90 L C 2.617 179.578 176.870 0.152 0.000 1.077 90 L CA 1.396 56.305 54.840 0.115 0.000 0.747 90 L CB -0.426 41.662 42.059 0.048 0.000 0.896 90 L HN 0.220 nan 8.230 nan 0.000 0.432 91 K N 0.000 120.462 120.400 0.103 0.000 2.147 91 K HA -0.179 4.151 4.320 0.016 0.000 0.205 91 K C 1.931 178.572 176.600 0.068 0.000 1.049 91 K CA 1.202 57.532 56.287 0.072 0.000 0.936 91 K CB -0.061 32.464 32.500 0.043 0.000 0.722 91 K HN 0.356 nan 8.250 nan 0.000 0.446 92 E N -0.259 119.994 120.200 0.089 0.000 2.204 92 E HA -0.138 4.222 4.350 0.016 0.000 0.195 92 E C 0.850 177.369 176.600 -0.134 0.000 0.990 92 E CA 0.898 57.288 56.400 -0.017 0.000 0.821 92 E CB 0.029 29.722 29.700 -0.011 0.000 0.750 92 E HN 0.237 nan 8.360 nan 0.000 0.477 93 F N 0.130 120.076 119.950 -0.006 0.000 2.660 93 F HA 0.171 4.704 4.527 0.011 0.000 0.302 93 F C 0.582 176.380 175.800 -0.003 0.000 1.103 93 F CA -0.063 57.934 58.000 -0.004 0.000 1.340 93 F CB 0.413 39.410 39.000 -0.005 0.000 1.048 93 F HN -0.277 nan 8.300 nan 0.000 0.551 94 S N 0.878 116.641 115.700 0.106 0.000 3.698 94 S HA -0.209 4.270 4.470 0.016 0.000 0.338 94 S C 0.021 174.666 174.600 0.074 0.000 1.089 94 S CA 0.262 58.501 58.200 0.065 0.000 0.991 94 S CB -2.079 61.144 63.200 0.037 0.000 0.909 94 S HN 0.326 nan 8.310 nan 0.000 0.485 95 I N 1.199 121.822 120.570 0.089 0.000 2.404 95 I HA 0.270 4.450 4.170 0.016 0.000 0.293 95 I C 0.204 176.347 176.117 0.044 0.000 0.992 95 I CA -0.656 60.682 61.300 0.063 0.000 1.149 95 I CB 1.537 39.575 38.000 0.063 0.000 1.315 95 I HN -0.043 nan 8.210 nan 0.000 0.446 96 D N 5.885 126.301 120.400 0.027 0.000 2.551 96 D HA 0.178 4.827 4.640 0.016 0.000 0.223 96 D C 0.428 176.729 176.300 0.002 0.000 1.144 96 D CA 0.008 54.016 54.000 0.013 0.000 1.025 96 D CB 0.209 41.013 40.800 0.006 0.000 1.085 96 D HN 0.627 nan 8.370 nan 0.000 0.506 97 G N 2.643 111.450 108.800 0.011 0.000 2.403 97 G HA2 0.442 4.412 3.960 0.016 0.000 0.259 97 G HA3 0.442 4.412 3.960 0.016 0.000 0.259 97 G C -0.158 174.740 174.900 -0.003 0.000 1.244 97 G CA -0.666 44.437 45.100 0.006 0.000 0.849 97 G HN 0.399 nan 8.290 nan 0.000 0.532 98 R N 1.338 121.826 120.500 -0.020 0.000 2.686 98 R HA 0.368 4.717 4.340 0.016 0.000 0.283 98 R C -0.567 175.741 176.300 0.012 0.000 0.978 98 R CA -0.893 55.193 56.100 -0.023 0.000 0.897 98 R CB 2.482 32.728 30.300 -0.090 0.000 1.192 98 R HN 0.427 nan 8.270 nan 0.000 0.457 99 I N 2.374 122.976 120.570 0.054 0.000 2.416 99 I HA 0.138 4.318 4.170 0.016 0.000 0.288 99 I C 0.347 176.571 176.117 0.180 0.000 1.051 99 I CA -0.086 61.281 61.300 0.112 0.000 1.375 99 I CB 0.793 38.871 38.000 0.130 0.000 1.407 99 I HN 0.324 nan 8.210 nan 0.000 0.516 100 K N 7.411 127.940 120.400 0.216 0.000 2.281 100 K HA 0.127 4.457 4.320 0.016 0.000 0.272 100 K C -0.700 176.084 176.600 0.306 0.000 1.048 100 K CA -0.643 55.842 56.287 0.331 0.000 0.898 100 K CB 0.725 33.437 32.500 0.354 0.000 1.128 100 K HN 0.533 nan 8.250 nan 0.000 0.460 101 W N 8.094 129.501 121.300 0.178 0.000 2.391 101 W HA -0.031 4.638 4.660 0.014 0.000 0.339 101 W C -1.727 174.879 176.519 0.144 0.000 1.252 101 W CA -0.913 56.548 57.345 0.194 0.000 1.304 101 W CB 0.883 30.445 29.460 0.169 0.000 1.179 101 W HN 0.571 nan 8.180 nan 0.000 0.567 102 P HA 0.080 nan 4.420 nan 0.000 0.242 102 P C 0.104 177.259 177.300 -0.242 0.000 1.176 102 P CA 1.049 63.631 63.100 -0.863 0.000 0.859 102 P CB 0.952 31.772 31.700 -1.467 0.000 1.010 103 N N -0.667 117.947 118.700 -0.144 0.000 2.159 103 N HA 0.088 4.838 4.740 0.016 0.000 0.217 103 N C -0.140 175.375 175.510 0.008 0.000 1.223 103 N CA 0.015 53.022 53.050 -0.072 0.000 0.896 103 N CB 0.347 38.771 38.487 -0.105 0.000 1.064 103 N HN 0.025 nan 8.380 nan 0.000 0.518 104 D N 0.181 120.617 120.400 0.060 0.000 2.283 104 D HA 0.275 4.924 4.640 0.016 0.000 0.248 104 D C -0.212 176.155 176.300 0.112 0.000 1.072 104 D CA -0.115 53.949 54.000 0.106 0.000 0.929 104 D CB 2.276 43.165 40.800 0.148 0.000 1.182 104 D HN -0.271 nan 8.370 nan 0.000 0.433 105 V N 2.232 122.212 119.914 0.111 0.000 2.444 105 V HA 0.392 4.521 4.120 0.016 0.000 0.294 105 V C 0.110 176.253 176.094 0.081 0.000 1.022 105 V CA -0.690 61.660 62.300 0.084 0.000 0.850 105 V CB 1.471 33.333 31.823 0.065 0.000 0.992 105 V HN 0.296 nan 8.190 nan 0.000 0.426 106 L N 4.516 125.763 121.223 0.040 0.000 2.303 106 L HA 0.825 5.174 4.340 0.016 0.000 0.266 106 L C -0.913 175.939 176.870 -0.029 0.000 1.011 106 L CA -1.129 53.718 54.840 0.011 0.000 0.818 106 L CB 2.304 44.339 42.059 -0.040 0.000 1.326 106 L HN 0.307 nan 8.230 nan 0.000 0.435 107 V N 1.245 121.149 119.914 -0.017 0.000 2.488 107 V HA 0.302 4.432 4.120 0.016 0.000 0.293 107 V C -0.432 175.660 176.094 -0.004 0.000 1.027 107 V CA -0.681 61.608 62.300 -0.017 0.000 0.862 107 V CB 1.313 33.142 31.823 0.009 0.000 1.008 107 V HN 0.870 nan 8.190 nan 0.000 0.428 108 N N 4.247 122.935 118.700 -0.021 0.000 2.740 108 N HA -0.251 4.498 4.740 0.016 0.000 0.248 108 N C 0.125 175.731 175.510 0.159 0.000 1.062 108 N CA 1.195 54.282 53.050 0.062 0.000 0.704 108 N CB -1.244 37.282 38.487 0.065 0.000 0.968 108 N HN 0.973 nan 8.380 nan 0.000 0.547 109 Y N -3.038 117.235 120.300 -0.045 0.000 4.668 109 Y HA -0.326 4.229 4.550 0.009 0.000 0.234 109 Y C 0.458 176.368 175.900 0.018 0.000 1.056 109 Y CA 1.406 59.476 58.100 -0.050 0.000 2.025 109 Y CB -1.385 37.014 38.460 -0.102 0.000 1.613 109 Y HN 0.245 nan 8.280 nan 0.000 0.653 110 K N 0.895 121.363 120.400 0.113 0.000 2.244 110 K HA 0.338 4.668 4.320 0.016 0.000 0.260 110 K C -0.003 176.646 176.600 0.082 0.000 0.951 110 K CA -1.097 55.248 56.287 0.096 0.000 0.826 110 K CB 1.679 34.220 32.500 0.069 0.000 1.108 110 K HN -0.008 nan 8.250 nan 0.000 0.433 111 K N 3.666 124.123 120.400 0.095 0.000 2.436 111 K HA 0.030 4.360 4.320 0.016 0.000 0.282 111 K C 0.351 177.014 176.600 0.104 0.000 1.044 111 K CA 0.223 56.578 56.287 0.113 0.000 1.028 111 K CB 0.365 32.944 32.500 0.131 0.000 0.919 111 K HN 0.644 nan 8.250 nan 0.000 0.474 112 I N 2.691 123.332 120.570 0.118 0.000 4.187 112 I HA 0.194 4.374 4.170 0.016 0.000 0.326 112 I C -0.381 175.845 176.117 0.181 0.000 1.302 112 I CA 0.081 61.448 61.300 0.112 0.000 1.196 112 I CB 0.630 38.667 38.000 0.062 0.000 1.095 112 I HN 0.659 nan 8.210 nan 0.000 0.411 113 A N -0.354 122.603 122.820 0.229 0.000 2.589 113 A HA 0.729 5.059 4.320 0.016 0.000 0.296 113 A C -0.713 177.035 177.584 0.275 0.000 1.062 113 A CA -0.150 52.048 52.037 0.269 0.000 0.686 113 A CB 0.962 20.033 19.000 0.119 0.000 1.282 113 A HN 0.167 nan 8.150 nan 0.000 0.404 114 G N -0.349 108.548 108.800 0.161 0.000 2.524 114 G HA2 0.630 4.600 3.960 0.016 0.000 0.310 114 G HA3 0.630 4.600 3.960 0.016 0.000 0.310 114 G C -1.478 173.286 174.900 -0.227 0.000 1.279 114 G CA -0.575 44.491 45.100 -0.057 0.000 0.974 114 G HN 1.136 nan 8.290 nan 0.000 0.484 115 V N 1.683 121.498 119.914 -0.165 0.000 2.540 115 V HA 0.567 4.697 4.120 0.016 0.000 0.302 115 V C -0.833 175.154 176.094 -0.178 0.000 1.035 115 V CA -0.770 61.424 62.300 -0.176 0.000 0.873 115 V CB 1.592 33.334 31.823 -0.134 0.000 0.992 115 V HN 0.663 nan 8.190 nan 0.000 0.428 116 L N 6.711 127.813 121.223 -0.203 0.000 2.377 116 L HA 0.685 5.034 4.340 0.016 0.000 0.270 116 L C -0.744 176.041 176.870 -0.141 0.000 0.991 116 L CA -0.023 54.720 54.840 -0.163 0.000 0.851 116 L CB 1.644 43.564 42.059 -0.232 0.000 1.218 116 L HN 0.436 nan 8.230 nan 0.000 0.420 117 V N 4.675 124.523 119.914 -0.110 0.000 2.398 117 V HA 0.551 4.680 4.120 0.016 0.000 0.286 117 V C -0.264 175.790 176.094 -0.066 0.000 1.026 117 V CA -0.551 61.672 62.300 -0.127 0.000 0.868 117 V CB 1.538 33.231 31.823 -0.217 0.000 0.982 117 V HN 0.732 nan 8.190 nan 0.000 0.443 118 E N 2.768 122.930 120.200 -0.064 0.000 2.256 118 E HA 0.684 5.044 4.350 0.016 0.000 0.268 118 E C -0.224 176.355 176.600 -0.035 0.000 0.877 118 E CA -0.569 55.812 56.400 -0.031 0.000 0.757 118 E CB 2.557 32.242 29.700 -0.025 0.000 1.183 118 E HN 0.833 nan 8.360 nan 0.000 0.418 119 G N 1.945 110.734 108.800 -0.017 0.000 2.617 119 G HA2 0.520 4.490 3.960 0.016 0.000 0.306 119 G HA3 0.520 4.490 3.960 0.016 0.000 0.306 119 G C -1.206 173.692 174.900 -0.002 0.000 1.360 119 G CA -0.605 44.487 45.100 -0.013 0.000 0.983 119 G HN 0.305 nan 8.290 nan 0.000 0.496 120 K N 2.075 122.473 120.400 -0.003 0.000 2.656 120 K HA 0.557 4.887 4.320 0.016 0.000 0.241 120 K C 0.835 177.441 176.600 0.009 0.000 0.967 120 K CA 0.377 56.665 56.287 0.001 0.000 0.946 120 K CB 0.617 33.111 32.500 -0.010 0.000 1.164 120 K HN 1.484 nan 8.250 nan 0.000 0.459 121 G N 3.461 112.271 108.800 0.017 0.000 2.536 121 G HA2 -0.350 3.619 3.960 0.016 0.000 0.280 121 G HA3 -0.350 3.619 3.960 0.016 0.000 0.280 121 G C 0.441 175.358 174.900 0.029 0.000 1.152 121 G CA 0.401 45.515 45.100 0.023 0.000 0.970 121 G HN 0.681 nan 8.290 nan 0.000 0.549 122 D N 1.157 121.576 120.400 0.032 0.000 2.183 122 D HA -0.010 4.640 4.640 0.016 0.000 0.203 122 D C 1.393 177.717 176.300 0.040 0.000 0.969 122 D CA 1.059 55.084 54.000 0.041 0.000 0.842 122 D CB 0.147 40.972 40.800 0.043 0.000 0.957 122 D HN 0.443 nan 8.370 nan 0.000 0.484 123 K N 1.385 121.801 120.400 0.027 0.000 2.312 123 K HA 0.161 4.490 4.320 0.016 0.000 0.287 123 K C -0.753 175.846 176.600 -0.000 0.000 1.062 123 K CA -0.141 56.155 56.287 0.015 0.000 0.934 123 K CB 0.591 33.094 32.500 0.006 0.000 1.027 123 K HN -0.171 nan 8.250 nan 0.000 0.478 124 I N 5.253 125.818 120.570 -0.009 0.000 2.406 124 I HA 0.230 4.410 4.170 0.016 0.000 0.290 124 I C -0.428 175.652 176.117 -0.062 0.000 0.999 124 I CA -0.922 60.359 61.300 -0.033 0.000 1.124 124 I CB 1.628 39.611 38.000 -0.029 0.000 1.289 124 I HN 0.305 nan 8.210 nan 0.000 0.441 125 V N 6.823 126.695 119.914 -0.070 0.000 2.370 125 V HA 0.335 4.465 4.120 0.016 0.000 0.283 125 V C -0.240 175.788 176.094 -0.109 0.000 1.023 125 V CA -0.733 61.518 62.300 -0.082 0.000 0.857 125 V CB 2.107 33.889 31.823 -0.068 0.000 0.985 125 V HN 0.456 nan 8.190 nan 0.000 0.443 126 L N 5.868 127.014 121.223 -0.128 0.000 2.277 126 L HA 0.822 5.172 4.340 0.016 0.000 0.284 126 L C 0.428 177.218 176.870 -0.133 0.000 1.028 126 L CA 0.137 54.886 54.840 -0.150 0.000 0.835 126 L CB 0.733 42.684 42.059 -0.180 0.000 1.215 126 L HN 0.642 nan 8.230 nan 0.000 0.425 127 G N 5.908 114.620 108.800 -0.147 0.000 2.371 127 G HA2 0.670 4.639 3.960 0.016 0.000 0.326 127 G HA3 0.670 4.639 3.960 0.016 0.000 0.326 127 G C -0.929 173.869 174.900 -0.171 0.000 1.127 127 G CA -0.462 44.546 45.100 -0.153 0.000 0.885 127 G HN 0.601 nan 8.290 nan 0.000 0.477 128 I N 0.870 121.358 120.570 -0.137 0.000 2.569 128 I HA 0.516 4.696 4.170 0.016 0.000 0.290 128 I C 0.163 176.238 176.117 -0.070 0.000 1.088 128 I CA -0.898 60.327 61.300 -0.126 0.000 1.047 128 I CB 2.805 40.754 38.000 -0.084 0.000 1.237 128 I HN 0.611 nan 8.210 nan 0.000 0.421 129 G N 6.017 114.761 108.800 -0.093 0.000 2.675 129 G HA2 0.624 4.594 3.960 0.016 0.000 0.297 129 G HA3 0.624 4.594 3.960 0.016 0.000 0.297 129 G C -1.721 173.362 174.900 0.306 0.000 1.399 129 G CA -0.332 44.903 45.100 0.226 0.000 0.981 129 G HN 0.356 nan 8.290 nan 0.000 0.519 130 L N 2.372 123.654 121.223 0.097 0.000 2.349 130 L HA 0.527 4.877 4.340 0.016 0.000 0.278 130 L C -0.794 175.993 176.870 -0.139 0.000 0.996 130 L CA -1.115 53.732 54.840 0.011 0.000 0.825 130 L CB 1.523 43.526 42.059 -0.092 0.000 1.243 130 L HN 0.340 nan 8.230 nan 0.000 0.412 131 N N 4.124 122.853 118.700 0.049 0.000 2.420 131 N HA 0.214 4.964 4.740 0.016 0.000 0.262 131 N C 0.362 175.822 175.510 -0.084 0.000 1.144 131 N CA -0.045 53.013 53.050 0.013 0.000 0.952 131 N CB 1.930 40.485 38.487 0.114 0.000 1.081 131 N HN 0.553 nan 8.380 nan 0.000 0.480 132 V N 2.455 122.279 119.914 -0.149 0.000 3.204 132 V HA 0.098 4.228 4.120 0.016 0.000 0.218 132 V C 1.222 177.266 176.094 -0.084 0.000 1.159 132 V CA 0.425 62.636 62.300 -0.148 0.000 1.282 132 V CB -0.014 31.684 31.823 -0.208 0.000 1.225 132 V HN 0.562 nan 8.190 nan 0.000 0.509 133 N N 1.038 119.697 118.700 -0.069 0.000 2.184 133 N HA 0.097 4.846 4.740 0.016 0.000 0.206 133 N C 0.181 175.698 175.510 0.010 0.000 1.151 133 N CA -0.073 52.962 53.050 -0.026 0.000 0.878 133 N CB 0.041 38.513 38.487 -0.025 0.000 1.014 133 N HN 0.656 nan 8.380 nan 0.000 0.512 134 N N 1.073 119.794 118.700 0.035 0.000 2.424 134 N HA 0.059 4.809 4.740 0.016 0.000 0.257 134 N C -0.108 175.446 175.510 0.073 0.000 1.250 134 N CA 0.075 53.180 53.050 0.092 0.000 0.946 134 N CB 1.384 39.999 38.487 0.215 0.000 1.175 134 N HN -0.133 nan 8.380 nan 0.000 0.477 135 K N -0.167 120.273 120.400 0.066 0.000 2.258 135 K HA 0.277 4.606 4.320 0.016 0.000 0.264 135 K C 0.028 176.649 176.600 0.034 0.000 1.007 135 K CA -0.613 55.695 56.287 0.036 0.000 0.941 135 K CB 0.973 33.486 32.500 0.022 0.000 0.966 135 K HN 0.566 nan 8.250 nan 0.000 0.480 136 V N -0.668 119.249 119.914 0.006 0.000 3.074 136 V HA 0.555 4.685 4.120 0.016 0.000 0.314 136 V C -2.627 173.433 176.094 -0.057 0.000 1.117 136 V CA -2.440 59.844 62.300 -0.027 0.000 1.014 136 V CB 1.172 32.986 31.823 -0.015 0.000 1.057 136 V HN 0.592 nan 8.190 nan 0.000 0.438 137 P HA 0.286 nan 4.420 nan 0.000 0.272 137 P C -0.680 176.583 177.300 -0.061 0.000 1.223 137 P CA -0.200 62.842 63.100 -0.097 0.000 0.784 137 P CB 0.122 31.732 31.700 -0.150 0.000 0.923 138 N N 1.108 119.782 118.700 -0.043 0.000 2.356 138 N HA 0.204 4.953 4.740 0.016 0.000 0.252 138 N C 1.573 177.071 175.510 -0.019 0.000 1.241 138 N CA 1.644 54.680 53.050 -0.024 0.000 0.861 138 N CB -0.108 38.368 38.487 -0.019 0.000 1.075 138 N HN 0.766 nan 8.380 nan 0.000 0.461 139 G N -0.573 108.224 108.800 -0.004 0.000 2.284 139 G HA2 -0.221 3.748 3.960 0.016 0.000 0.230 139 G HA3 -0.221 3.748 3.960 0.016 0.000 0.230 139 G C 0.329 175.240 174.900 0.017 0.000 1.021 139 G CA 0.376 45.482 45.100 0.011 0.000 0.619 139 G HN 0.925 nan 8.290 nan 0.000 0.510 140 A N -0.810 122.007 122.820 -0.005 0.000 2.257 140 A HA 0.911 5.240 4.320 0.016 0.000 0.290 140 A C 0.500 178.091 177.584 0.012 0.000 1.201 140 A CA 1.157 53.193 52.037 -0.002 0.000 0.863 140 A CB 1.115 20.084 19.000 -0.052 0.000 1.256 140 A HN 1.408 nan 8.150 nan 0.000 0.506 141 T N -1.855 112.713 114.554 0.023 0.000 2.754 141 T HA 0.659 5.018 4.350 0.016 0.000 0.296 141 T C -0.672 174.046 174.700 0.029 0.000 1.205 141 T CA 0.201 62.316 62.100 0.025 0.000 1.009 141 T CB 1.176 70.061 68.868 0.029 0.000 1.368 141 T HN 1.841 nan 8.240 nan 0.000 0.509 142 S N 0.466 116.177 115.700 0.020 0.000 2.651 142 S HA 0.488 4.967 4.470 0.016 0.000 0.279 142 S C 1.132 175.728 174.600 -0.008 0.000 1.148 142 S CA -0.883 57.322 58.200 0.009 0.000 0.837 142 S CB 1.179 64.383 63.200 0.008 0.000 1.138 142 S HN 0.722 nan 8.310 nan 0.000 0.478 143 M N 1.078 120.655 119.600 -0.038 0.000 2.159 143 M HA -0.031 4.459 4.480 0.016 0.000 0.263 143 M C 2.286 178.571 176.300 -0.025 0.000 1.063 143 M CA 1.648 56.917 55.300 -0.052 0.000 1.110 143 M CB -0.510 32.011 32.600 -0.131 0.000 1.374 143 M HN 0.871 nan 8.290 nan 0.000 0.411 144 K N 1.175 121.559 120.400 -0.025 0.000 2.057 144 K HA -0.134 4.196 4.320 0.016 0.000 0.207 144 K C 1.771 178.374 176.600 0.005 0.000 1.049 144 K CA 1.242 57.524 56.287 -0.007 0.000 0.931 144 K CB -0.109 32.386 32.500 -0.008 0.000 0.714 144 K HN 0.287 nan 8.250 nan 0.000 0.440 145 L N 0.906 122.132 121.223 0.005 0.000 2.093 145 L HA -0.152 4.198 4.340 0.016 0.000 0.208 145 L C 2.433 179.311 176.870 0.014 0.000 1.085 145 L CA 0.966 55.813 54.840 0.011 0.000 0.755 145 L CB -0.293 41.773 42.059 0.012 0.000 0.904 145 L HN 0.211 nan 8.230 nan 0.000 0.435 146 E N 0.059 120.267 120.200 0.014 0.000 2.107 146 E HA -0.086 4.273 4.350 0.016 0.000 0.191 146 E C 2.263 178.878 176.600 0.025 0.000 0.982 146 E CA 1.036 57.448 56.400 0.020 0.000 0.809 146 E CB -0.019 29.694 29.700 0.020 0.000 0.756 146 E HN 0.486 nan 8.360 nan 0.000 0.459 147 L N -0.811 120.429 121.223 0.027 0.000 2.477 147 L HA 0.153 4.502 4.340 0.016 0.000 0.220 147 L C 1.418 178.305 176.870 0.029 0.000 1.106 147 L CA 0.535 55.397 54.840 0.036 0.000 0.851 147 L CB 0.020 42.111 42.059 0.053 0.000 0.994 147 L HN 0.244 nan 8.230 nan 0.000 0.462 148 G N 0.524 109.338 108.800 0.022 0.000 2.159 148 G HA2 -0.273 3.697 3.960 0.016 0.000 0.256 148 G HA3 -0.273 3.697 3.960 0.016 0.000 0.256 148 G C 0.205 175.117 174.900 0.019 0.000 0.977 148 G CA 0.323 45.434 45.100 0.019 0.000 0.652 148 G HN 0.508 nan 8.290 nan 0.000 0.531 149 S N -1.492 114.221 115.700 0.021 0.000 2.565 149 S HA 0.639 5.119 4.470 0.016 0.000 0.269 149 S C -0.616 173.996 174.600 0.019 0.000 1.153 149 S CA -0.001 58.211 58.200 0.021 0.000 0.835 149 S CB 2.160 65.375 63.200 0.026 0.000 1.122 149 S HN 0.921 nan 8.310 nan 0.000 0.462 150 E N 0.544 120.753 120.200 0.016 0.000 2.392 150 E HA 0.449 4.809 4.350 0.016 0.000 0.264 150 E C -1.090 175.521 176.600 0.018 0.000 1.024 150 E CA -0.501 55.904 56.400 0.009 0.000 0.903 150 E CB 0.614 30.318 29.700 0.008 0.000 0.963 150 E HN 0.507 nan 8.360 nan 0.000 0.432 151 V N 5.863 125.777 119.914 -0.001 0.000 2.495 151 V HA 0.307 4.437 4.120 0.016 0.000 0.298 151 V C -2.270 173.821 176.094 -0.005 0.000 1.031 151 V CA -2.090 60.217 62.300 0.012 0.000 0.871 151 V CB 1.598 33.382 31.823 -0.065 0.000 0.988 151 V HN 0.788 nan 8.190 nan 0.000 0.432 152 P HA 0.042 nan 4.420 nan 0.000 0.260 152 P C 0.657 177.957 177.300 -0.001 0.000 1.207 152 P CA -0.032 63.086 63.100 0.030 0.000 0.780 152 P CB 0.547 32.289 31.700 0.070 0.000 0.789 153 L N 5.361 126.563 121.223 -0.035 0.000 2.043 153 L HA -0.184 4.166 4.340 0.016 0.000 0.212 153 L C 1.787 178.654 176.870 -0.005 0.000 1.075 153 L CA 1.865 56.670 54.840 -0.059 0.000 0.752 153 L CB -1.229 40.784 42.059 -0.076 0.000 0.891 153 L HN 0.296 nan 8.230 nan 0.000 0.432 154 L N -1.405 119.822 121.223 0.006 0.000 2.083 154 L HA -0.143 4.207 4.340 0.016 0.000 0.209 154 L C 2.428 179.383 176.870 0.143 0.000 1.083 154 L CA 1.870 56.740 54.840 0.050 0.000 0.752 154 L CB -0.718 41.337 42.059 -0.007 0.000 0.899 154 L HN 0.255 nan 8.230 nan 0.000 0.433 155 S N -1.196 114.582 115.700 0.129 0.000 2.383 155 S HA -0.128 4.351 4.470 0.016 0.000 0.227 155 S C 1.941 176.691 174.600 0.249 0.000 1.026 155 S CA 1.326 59.650 58.200 0.206 0.000 0.981 155 S CB -0.371 62.992 63.200 0.272 0.000 0.818 155 S HN 0.355 nan 8.310 nan 0.000 0.472 156 V N 1.311 121.281 119.914 0.094 0.000 2.358 156 V HA -0.141 3.988 4.120 0.016 0.000 0.246 156 V C 1.853 177.967 176.094 0.033 0.000 1.047 156 V CA 1.710 63.965 62.300 -0.074 0.000 1.035 156 V CB -0.769 30.880 31.823 -0.289 0.000 0.658 156 V HN 0.498 nan 8.190 nan 0.000 0.452 157 F N 1.445 121.363 119.950 -0.054 0.000 2.069 157 F HA -0.210 4.325 4.527 0.014 0.000 0.298 157 F C 2.631 178.430 175.800 -0.001 0.000 1.113 157 F CA 1.899 59.877 58.000 -0.037 0.000 1.214 157 F CB -0.282 38.695 39.000 -0.038 0.000 0.978 157 F HN -0.057 nan 8.300 nan 0.000 0.474 158 R N -0.363 120.223 120.500 0.144 0.000 2.091 158 R HA -0.184 4.166 4.340 0.016 0.000 0.238 158 R C 2.632 178.909 176.300 -0.039 0.000 1.136 158 R CA 1.552 57.676 56.100 0.040 0.000 0.959 158 R CB -0.929 29.449 30.300 0.130 0.000 0.856 158 R HN 0.363 nan 8.270 nan 0.000 0.437 159 S N 0.816 116.540 115.700 0.040 0.000 2.356 159 S HA -0.132 4.347 4.470 0.016 0.000 0.223 159 S C 1.906 176.492 174.600 -0.023 0.000 1.032 159 S CA 1.080 59.316 58.200 0.059 0.000 1.005 159 S CB -0.185 63.153 63.200 0.231 0.000 0.867 159 S HN 0.219 nan 8.310 nan 0.000 0.449 160 L N 1.788 122.962 121.223 -0.082 0.000 2.017 160 L HA 0.013 4.362 4.340 0.016 0.000 0.208 160 L C 2.114 178.869 176.870 -0.191 0.000 1.073 160 L CA 1.654 56.416 54.840 -0.129 0.000 0.745 160 L CB -0.760 41.204 42.059 -0.158 0.000 0.894 160 L HN 0.325 nan 8.230 nan 0.000 0.432 161 I N -0.610 119.756 120.570 -0.340 0.000 2.208 161 I HA -0.281 3.898 4.170 0.016 0.000 0.245 161 I C 2.369 178.389 176.117 -0.162 0.000 1.097 161 I CA 1.657 62.758 61.300 -0.332 0.000 1.363 161 I CB -1.820 35.855 38.000 -0.541 0.000 1.051 161 I HN 0.301 nan 8.210 nan 0.000 0.413 162 T N 1.299 115.782 114.554 -0.119 0.000 2.708 162 T HA -0.130 4.229 4.350 0.016 0.000 0.266 162 T C 1.770 176.451 174.700 -0.031 0.000 1.037 162 T CA 1.347 63.416 62.100 -0.052 0.000 1.146 162 T CB -0.193 68.658 68.868 -0.029 0.000 0.865 162 T HN 0.268 nan 8.240 nan 0.000 0.435 163 N N 1.241 119.921 118.700 -0.033 0.000 2.084 163 N HA 0.022 4.772 4.740 0.016 0.000 0.190 163 N C 1.917 177.423 175.510 -0.008 0.000 1.030 163 N CA 0.922 53.964 53.050 -0.012 0.000 0.849 163 N CB -0.566 37.916 38.487 -0.010 0.000 1.012 163 N HN 0.336 nan 8.380 nan 0.000 0.423 164 L N 0.564 121.766 121.223 -0.034 0.000 2.046 164 L HA -0.185 4.164 4.340 0.016 0.000 0.208 164 L C 2.051 178.937 176.870 0.028 0.000 1.077 164 L CA 1.253 56.078 54.840 -0.025 0.000 0.747 164 L CB -0.458 41.552 42.059 -0.082 0.000 0.896 164 L HN 0.111 nan 8.230 nan 0.000 0.432 165 D N 0.009 120.418 120.400 0.015 0.000 2.117 165 D HA -0.232 4.417 4.640 0.016 0.000 0.197 165 D C 2.335 178.696 176.300 0.102 0.000 0.987 165 D CA 1.199 55.241 54.000 0.070 0.000 0.829 165 D CB 0.073 40.893 40.800 0.034 0.000 0.961 165 D HN 0.051 nan 8.370 nan 0.000 0.460 166 R N -0.249 120.286 120.500 0.060 0.000 2.073 166 R HA -0.080 4.270 4.340 0.016 0.000 0.234 166 R C 2.448 178.792 176.300 0.074 0.000 1.134 166 R CA 1.041 57.173 56.100 0.054 0.000 0.952 166 R CB -0.341 29.979 30.300 0.032 0.000 0.850 166 R HN 0.257 nan 8.270 nan 0.000 0.433 167 L N -0.328 120.944 121.223 0.081 0.000 2.046 167 L HA -0.216 4.133 4.340 0.016 0.000 0.208 167 L C 2.458 179.428 176.870 0.167 0.000 1.077 167 L CA 1.345 56.245 54.840 0.100 0.000 0.747 167 L CB -0.631 41.471 42.059 0.071 0.000 0.896 167 L HN 0.269 nan 8.230 nan 0.000 0.432 168 Y N 0.390 120.714 120.300 0.040 0.000 2.163 168 Y HA -0.230 4.330 4.550 0.016 0.000 0.288 168 Y C 2.259 178.238 175.900 0.132 0.000 1.136 168 Y CA 1.344 59.489 58.100 0.075 0.000 1.147 168 Y CB -0.173 38.301 38.460 0.023 0.000 0.987 168 Y HN -0.040 nan 8.280 nan 0.000 0.509 169 L N 0.488 121.724 121.223 0.022 0.000 2.083 169 L HA -0.212 4.137 4.340 0.016 0.000 0.209 169 L C 2.184 179.012 176.870 -0.070 0.000 1.083 169 L CA 2.022 56.817 54.840 -0.076 0.000 0.752 169 L CB -1.267 40.797 42.059 0.008 0.000 0.899 169 L HN 0.272 nan 8.230 nan 0.000 0.433 170 N N -0.925 117.776 118.700 0.002 0.000 2.270 170 N HA -0.216 4.533 4.740 0.016 0.000 0.181 170 N C 1.801 177.314 175.510 0.005 0.000 1.016 170 N CA 0.717 53.768 53.050 0.003 0.000 0.870 170 N CB -0.175 38.330 38.487 0.031 0.000 0.979 170 N HN 0.300 nan 8.380 nan 0.000 0.431 171 F N 0.743 120.629 119.950 -0.107 0.000 2.186 171 F HA 0.030 4.567 4.527 0.017 0.000 0.299 171 F C 1.662 177.369 175.800 -0.154 0.000 1.090 171 F CA 0.979 58.919 58.000 -0.101 0.000 1.307 171 F CB -0.075 38.893 39.000 -0.053 0.000 1.019 171 F HN 0.019 nan 8.300 nan 0.000 0.489 172 L N 0.776 121.848 121.223 -0.253 0.000 2.131 172 L HA -0.229 4.121 4.340 0.016 0.000 0.210 172 L C 2.435 179.134 176.870 -0.285 0.000 1.092 172 L CA 1.983 56.627 54.840 -0.327 0.000 0.759 172 L CB -0.729 41.147 42.059 -0.305 0.000 0.903 172 L HN 0.275 nan 8.230 nan 0.000 0.435 173 K N -1.382 118.888 120.400 -0.217 0.000 2.214 173 K HA 0.056 4.386 4.320 0.016 0.000 0.201 173 K C 0.456 176.951 176.600 -0.174 0.000 1.049 173 K CA 0.489 56.678 56.287 -0.164 0.000 0.978 173 K CB 0.170 32.606 32.500 -0.107 0.000 0.842 173 K HN 0.101 nan 8.250 nan 0.000 0.474 174 N N 1.730 120.323 118.700 -0.178 0.000 2.844 174 N HA 0.196 4.946 4.740 0.016 0.000 0.268 174 N C -2.467 172.925 175.510 -0.198 0.000 1.574 174 N CA -1.475 51.484 53.050 -0.152 0.000 0.838 174 N CB 1.656 40.094 38.487 -0.081 0.000 1.177 174 N HN 0.008 nan 8.380 nan 0.000 0.495 175 P HA -0.056 nan 4.420 nan 0.000 0.221 175 P C 1.462 178.699 177.300 -0.104 0.000 1.145 175 P CA 1.020 63.815 63.100 -0.509 0.000 0.795 175 P CB 0.349 31.667 31.700 -0.637 0.000 0.775 176 M N -1.478 118.069 119.600 -0.090 0.000 2.388 176 M HA -0.036 4.454 4.480 0.016 0.000 0.265 176 M C 1.130 177.432 176.300 0.003 0.000 1.088 176 M CA 1.236 56.513 55.300 -0.039 0.000 1.134 176 M CB -1.359 31.199 32.600 -0.069 0.000 1.384 176 M HN -0.081 nan 8.290 nan 0.000 0.447 177 D N 0.993 121.398 120.400 0.009 0.000 2.158 177 D HA -0.167 4.482 4.640 0.016 0.000 0.197 177 D C 1.846 178.175 176.300 0.047 0.000 0.995 177 D CA 0.972 54.986 54.000 0.023 0.000 0.846 177 D CB -0.298 40.515 40.800 0.022 0.000 0.941 177 D HN 0.256 nan 8.370 nan 0.000 0.456 178 I N 0.490 121.124 120.570 0.106 0.000 2.335 178 I HA -0.209 3.971 4.170 0.016 0.000 0.251 178 I C 1.945 178.074 176.117 0.019 0.000 1.129 178 I CA 1.021 62.383 61.300 0.104 0.000 1.402 178 I CB -0.113 38.009 38.000 0.204 0.000 1.069 178 I HN 0.009 nan 8.210 nan 0.000 0.424 179 L N -0.022 121.198 121.223 -0.004 0.000 2.083 179 L HA -0.237 4.112 4.340 0.016 0.000 0.209 179 L C 2.097 178.919 176.870 -0.080 0.000 1.083 179 L CA 1.627 56.408 54.840 -0.098 0.000 0.752 179 L CB -0.953 41.069 42.059 -0.063 0.000 0.899 179 L HN 0.308 nan 8.230 nan 0.000 0.433 180 N N 0.074 118.754 118.700 -0.034 0.000 2.142 180 N HA -0.133 4.617 4.740 0.016 0.000 0.186 180 N C 1.884 177.382 175.510 -0.021 0.000 1.023 180 N CA 1.041 54.077 53.050 -0.023 0.000 0.852 180 N CB -0.247 38.234 38.487 -0.010 0.000 0.998 180 N HN 0.224 nan 8.380 nan 0.000 0.424 181 L N -0.201 121.014 121.223 -0.014 0.000 2.093 181 L HA -0.082 4.267 4.340 0.016 0.000 0.208 181 L C 1.938 178.798 176.870 -0.016 0.000 1.085 181 L CA 0.650 55.487 54.840 -0.005 0.000 0.755 181 L CB -0.468 41.598 42.059 0.012 0.000 0.904 181 L HN 0.062 nan 8.230 nan 0.000 0.435 182 V N -0.041 119.839 119.914 -0.056 0.000 2.307 182 V HA -0.281 3.848 4.120 0.016 0.000 0.245 182 V C 2.685 178.751 176.094 -0.047 0.000 1.045 182 V CA 1.833 64.083 62.300 -0.084 0.000 1.024 182 V CB -0.619 31.027 31.823 -0.295 0.000 0.651 182 V HN 0.435 nan 8.190 nan 0.000 0.449 183 R N 0.202 120.667 120.500 -0.057 0.000 2.103 183 R HA -0.207 4.142 4.340 0.016 0.000 0.242 183 R C 1.888 178.189 176.300 0.002 0.000 1.142 183 R CA 2.107 58.195 56.100 -0.020 0.000 0.960 183 R CB -0.323 29.963 30.300 -0.023 0.000 0.858 183 R HN 0.538 nan 8.270 nan 0.000 0.439 184 D N -0.367 120.032 120.400 -0.001 0.000 2.312 184 D HA -0.065 4.585 4.640 0.016 0.000 0.211 184 D C 0.485 176.793 176.300 0.012 0.000 0.964 184 D CA 0.784 54.789 54.000 0.007 0.000 0.877 184 D CB 0.015 40.818 40.800 0.005 0.000 0.924 184 D HN 0.307 nan 8.370 nan 0.000 0.515 185 N N -0.118 118.591 118.700 0.016 0.000 2.197 185 N HA 0.095 4.844 4.740 0.016 0.000 0.228 185 N C -0.026 175.505 175.510 0.036 0.000 1.212 185 N CA -0.092 52.971 53.050 0.022 0.000 0.883 185 N CB 1.468 39.969 38.487 0.023 0.000 1.107 185 N HN 0.212 nan 8.380 nan 0.000 0.519 186 M N 1.071 120.700 119.600 0.049 0.000 2.423 186 M HA 0.416 4.905 4.480 0.016 0.000 0.335 186 M C -0.646 175.704 176.300 0.084 0.000 1.177 186 M CA -0.540 54.813 55.300 0.089 0.000 1.038 186 M CB 1.626 34.299 32.600 0.122 0.000 1.641 186 M HN -0.152 nan 8.290 nan 0.000 0.455 187 I N 5.713 126.350 120.570 0.112 0.000 2.421 187 I HA 0.153 4.333 4.170 0.016 0.000 0.291 187 I C -0.696 175.527 176.117 0.177 0.000 1.089 187 I CA 0.106 61.461 61.300 0.091 0.000 1.354 187 I CB -0.086 37.936 38.000 0.037 0.000 1.413 187 I HN 0.613 nan 8.210 nan 0.000 0.513 188 L N 4.344 125.643 121.223 0.127 0.000 2.322 188 L HA 0.650 5.000 4.340 0.016 0.000 0.252 188 L C 0.968 177.905 176.870 0.112 0.000 1.055 188 L CA -0.800 54.117 54.840 0.129 0.000 0.849 188 L CB 1.737 43.848 42.059 0.087 0.000 1.446 188 L HN 0.710 nan 8.230 nan 0.000 0.416 189 G N 0.526 109.385 108.800 0.099 0.000 2.143 189 G HA2 -0.168 3.801 3.960 0.016 0.000 0.248 189 G HA3 -0.168 3.801 3.960 0.016 0.000 0.248 189 G C -0.296 174.663 174.900 0.099 0.000 0.991 189 G CA 0.275 45.425 45.100 0.083 0.000 0.689 189 G HN 0.765 nan 8.290 nan 0.000 0.522 190 V N -3.728 116.273 119.914 0.145 0.000 3.074 190 V HA 0.857 4.986 4.120 0.016 0.000 0.314 190 V C 0.477 176.680 176.094 0.182 0.000 1.117 190 V CA -1.452 60.946 62.300 0.163 0.000 1.014 190 V CB 1.765 33.715 31.823 0.211 0.000 1.057 190 V HN 0.449 nan 8.190 nan 0.000 0.438 191 R N 0.970 121.563 120.500 0.156 0.000 2.490 191 R HA 0.694 5.044 4.340 0.016 0.000 0.280 191 R C -0.596 175.803 176.300 0.165 0.000 1.077 191 R CA 0.128 56.305 56.100 0.128 0.000 1.065 191 R CB 1.317 31.669 30.300 0.086 0.000 1.003 191 R HN 1.161 nan 8.270 nan 0.000 0.470 192 V N 0.009 119.969 119.914 0.078 0.000 3.159 192 V HA 0.579 4.709 4.120 0.016 0.000 0.308 192 V C -1.352 174.692 176.094 -0.084 0.000 1.190 192 V CA -1.108 61.179 62.300 -0.021 0.000 1.037 192 V CB 1.988 33.736 31.823 -0.126 0.000 1.060 192 V HN 0.794 nan 8.190 nan 0.000 0.437 193 K N 2.395 122.706 120.400 -0.148 0.000 2.292 193 K HA 0.646 4.975 4.320 0.016 0.000 0.257 193 K C -1.462 174.956 176.600 -0.303 0.000 0.940 193 K CA -0.838 55.332 56.287 -0.195 0.000 0.811 193 K CB 1.668 34.094 32.500 -0.123 0.000 1.120 193 K HN 0.727 nan 8.250 nan 0.000 0.428 194 I N 6.266 126.514 120.570 -0.537 0.000 2.312 194 I HA 0.247 4.427 4.170 0.016 0.000 0.290 194 I C -0.344 175.510 176.117 -0.438 0.000 1.008 194 I CA -0.702 60.245 61.300 -0.589 0.000 1.226 194 I CB 0.885 38.238 38.000 -1.078 0.000 1.371 194 I HN 0.551 nan 8.210 nan 0.000 0.468 195 L N 6.531 127.619 121.223 -0.225 0.000 2.276 195 L HA 0.731 5.081 4.340 0.016 0.000 0.286 195 L C 0.731 177.554 176.870 -0.077 0.000 1.024 195 L CA 0.021 54.782 54.840 -0.131 0.000 0.826 195 L CB 1.447 43.453 42.059 -0.088 0.000 1.211 195 L HN 0.812 nan 8.230 nan 0.000 0.422 196 G N 1.395 110.166 108.800 -0.048 0.000 3.400 196 G HA2 0.012 3.981 3.960 0.016 0.000 0.167 196 G HA3 0.012 3.981 3.960 0.016 0.000 0.167 196 G C -0.996 173.908 174.900 0.007 0.000 1.196 196 G CA -0.253 44.841 45.100 -0.009 0.000 1.174 196 G HN 0.407 nan 8.290 nan 0.000 0.681 197 D N 1.699 122.117 120.400 0.031 0.000 2.498 197 D HA 0.458 5.108 4.640 0.016 0.000 0.229 197 D C 1.012 177.339 176.300 0.045 0.000 1.188 197 D CA 1.463 55.482 54.000 0.032 0.000 1.028 197 D CB -0.527 40.296 40.800 0.037 0.000 1.087 197 D HN 1.042 nan 8.370 nan 0.000 0.510 198 G N 1.798 110.615 108.800 0.029 0.000 2.482 198 G HA2 -0.080 3.889 3.960 0.016 0.000 0.214 198 G HA3 -0.080 3.889 3.960 0.016 0.000 0.214 198 G C -0.607 174.309 174.900 0.025 0.000 1.271 198 G CA -0.101 45.021 45.100 0.035 0.000 0.944 198 G HN 1.097 nan 8.290 nan 0.000 0.568 199 S N -1.177 114.553 115.700 0.050 0.000 2.567 199 S HA 0.931 5.410 4.470 0.016 0.000 0.270 199 S C -0.923 173.737 174.600 0.101 0.000 1.152 199 S CA 0.188 58.377 58.200 -0.018 0.000 0.835 199 S CB 2.120 65.281 63.200 -0.065 0.000 1.115 199 S HN 2.404 nan 8.310 nan 0.000 0.459 200 F N -1.145 118.796 119.950 -0.014 0.000 2.668 200 F HA 0.887 5.424 4.527 0.017 0.000 0.309 200 F C -1.117 174.672 175.800 -0.018 0.000 1.117 200 F CA -0.898 57.093 58.000 -0.016 0.000 0.951 200 F CB 0.956 39.945 39.000 -0.019 0.000 1.323 200 F HN 0.709 nan 8.300 nan 0.000 0.451 201 E N 0.571 120.898 120.200 0.212 0.000 2.299 201 E HA 0.818 5.178 4.350 0.016 0.000 0.265 201 E C -0.487 176.221 176.600 0.180 0.000 0.911 201 E CA -1.365 55.097 56.400 0.104 0.000 0.789 201 E CB 2.561 32.291 29.700 0.051 0.000 1.246 201 E HN 1.139 nan 8.360 nan 0.000 0.427 202 G N 0.579 109.450 108.800 0.117 0.000 2.320 202 G HA2 0.258 4.227 3.960 0.016 0.000 0.296 202 G HA3 0.258 4.227 3.960 0.016 0.000 0.296 202 G C -1.588 173.360 174.900 0.080 0.000 1.306 202 G CA -0.896 44.269 45.100 0.108 0.000 0.836 202 G HN 0.271 nan 8.290 nan 0.000 0.517 203 I N 1.471 122.082 120.570 0.069 0.000 2.395 203 I HA 0.487 4.667 4.170 0.016 0.000 0.289 203 I C 1.095 177.248 176.117 0.059 0.000 1.023 203 I CA -0.637 60.704 61.300 0.068 0.000 1.350 203 I CB 0.952 38.986 38.000 0.057 0.000 1.409 203 I HN 0.709 nan 8.210 nan 0.000 0.507 204 A N 6.860 129.723 122.820 0.072 0.000 2.457 204 A HA 0.222 4.552 4.320 0.016 0.000 0.298 204 A C 1.139 178.752 177.584 0.049 0.000 1.288 204 A CA -0.317 51.747 52.037 0.045 0.000 0.956 204 A CB -0.090 18.958 19.000 0.080 0.000 1.135 204 A HN 0.722 nan 8.150 nan 0.000 0.535 205 E N 1.087 121.300 120.200 0.022 0.000 2.086 205 E HA 0.028 4.387 4.350 0.016 0.000 0.190 205 E C 0.129 176.742 176.600 0.021 0.000 0.975 205 E CA 1.144 57.558 56.400 0.023 0.000 0.813 205 E CB 0.176 29.884 29.700 0.013 0.000 0.768 205 E HN 0.874 nan 8.360 nan 0.000 0.457 206 D N -1.533 118.870 120.400 0.004 0.000 2.871 206 D HA 0.150 4.800 4.640 0.016 0.000 0.330 206 D C -1.579 174.715 176.300 -0.009 0.000 1.364 206 D CA -0.566 53.439 54.000 0.009 0.000 0.759 206 D CB 0.337 41.145 40.800 0.014 0.000 1.325 206 D HN -0.039 nan 8.370 nan 0.000 0.452 207 I N -0.667 119.910 120.570 0.010 0.000 2.530 207 I HA 0.687 4.866 4.170 0.016 0.000 0.297 207 I C -0.170 175.977 176.117 0.049 0.000 1.011 207 I CA -0.867 60.451 61.300 0.030 0.000 1.107 207 I CB 1.692 39.727 38.000 0.058 0.000 1.285 207 I HN 0.313 nan 8.210 nan 0.000 0.436 208 D N 3.199 123.655 120.400 0.094 0.000 2.469 208 D HA 0.039 4.689 4.640 0.016 0.000 0.278 208 D C 0.671 177.058 176.300 0.144 0.000 1.231 208 D CA -0.252 53.819 54.000 0.119 0.000 1.075 208 D CB 0.232 41.121 40.800 0.148 0.000 1.121 208 D HN 0.723 nan 8.370 nan 0.000 0.571 209 D N -1.296 119.205 120.400 0.167 0.000 2.392 209 D HA -0.138 4.512 4.640 0.016 0.000 0.228 209 D C 0.754 177.055 176.300 0.001 0.000 1.003 209 D CA 0.432 54.477 54.000 0.075 0.000 0.917 209 D CB -0.423 40.401 40.800 0.040 0.000 0.890 209 D HN 0.292 nan 8.370 nan 0.000 0.532 210 F N -0.312 119.707 119.950 0.114 0.000 2.682 210 F HA 0.371 4.907 4.527 0.016 0.000 0.308 210 F C 1.954 177.910 175.800 0.259 0.000 1.093 210 F CA 0.119 58.216 58.000 0.162 0.000 1.244 210 F CB 1.022 40.109 39.000 0.144 0.000 1.052 210 F HN 0.147 nan 8.300 nan 0.000 0.573 211 G N 1.016 110.049 108.800 0.389 0.000 2.157 211 G HA2 -0.284 3.686 3.960 0.016 0.000 0.248 211 G HA3 -0.284 3.686 3.960 0.016 0.000 0.248 211 G C 0.432 175.727 174.900 0.657 0.000 0.979 211 G CA -0.497 44.895 45.100 0.488 0.000 0.650 211 G HN 0.289 nan 8.290 nan 0.000 0.529 212 R N -0.456 120.312 120.500 0.447 0.000 2.438 212 R HA 0.475 4.824 4.340 0.016 0.000 0.287 212 R C 0.254 176.581 176.300 0.045 0.000 1.077 212 R CA -0.668 55.621 56.100 0.316 0.000 1.034 212 R CB 0.908 31.323 30.300 0.192 0.000 0.993 212 R HN 0.205 nan 8.270 nan 0.000 0.459 213 L N 4.441 125.430 121.223 -0.391 0.000 2.319 213 L HA 0.200 4.550 4.340 0.016 0.000 0.280 213 L C -0.569 176.124 176.870 -0.295 0.000 1.099 213 L CA 0.139 54.597 54.840 -0.637 0.000 0.828 213 L CB 0.638 41.840 42.059 -1.429 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 6.853 127.328 120.570 -0.159 0.000 2.304 214 I HA 0.279 4.458 4.170 0.016 0.000 0.291 214 I C -0.117 175.969 176.117 -0.053 0.000 1.018 214 I CA -0.334 60.921 61.300 -0.075 0.000 1.260 214 I CB 0.814 38.795 38.000 -0.032 0.000 1.390 214 I HN 0.391 nan 8.210 nan 0.000 0.475 215 I N 6.478 127.037 120.570 -0.020 0.000 2.433 215 I HA 0.372 4.551 4.170 0.016 0.000 0.292 215 I C 0.375 176.506 176.117 0.023 0.000 1.001 215 I CA -0.683 60.639 61.300 0.036 0.000 1.119 215 I CB 1.773 39.876 38.000 0.172 0.000 1.289 215 I HN 0.519 nan 8.210 nan 0.000 0.438 216 R N 5.974 126.492 120.500 0.029 0.000 2.215 216 R HA 0.510 4.860 4.340 0.016 0.000 0.336 216 R C -1.158 175.160 176.300 0.030 0.000 0.996 216 R CA -0.700 55.408 56.100 0.014 0.000 0.847 216 R CB 0.791 31.099 30.300 0.014 0.000 1.127 216 R HN 0.379 nan 8.270 nan 0.000 0.465 217 L N 3.250 124.480 121.223 0.012 0.000 2.453 217 L HA 0.077 4.426 4.340 0.016 0.000 0.261 217 L C 1.325 178.206 176.870 0.018 0.000 1.179 217 L CA 0.334 55.191 54.840 0.028 0.000 0.813 217 L CB 0.837 42.891 42.059 -0.007 0.000 1.110 217 L HN 0.639 nan 8.230 nan 0.000 0.466 218 D N -0.314 120.103 120.400 0.027 0.000 2.221 218 D HA -0.163 4.487 4.640 0.016 0.000 0.204 218 D C 1.905 178.210 176.300 0.008 0.000 0.982 218 D CA 1.610 55.622 54.000 0.019 0.000 0.857 218 D CB 0.028 40.842 40.800 0.023 0.000 0.934 218 D HN 0.700 nan 8.370 nan 0.000 0.475 219 S N -0.964 114.736 115.700 0.001 0.000 2.481 219 S HA 0.138 4.618 4.470 0.016 0.000 0.231 219 S C 1.835 176.429 174.600 -0.011 0.000 0.996 219 S CA 1.030 59.225 58.200 -0.007 0.000 0.942 219 S CB 0.318 63.509 63.200 -0.015 0.000 0.768 219 S HN 0.359 nan 8.310 nan 0.000 0.520 220 G N 0.930 109.723 108.800 -0.012 0.000 2.218 220 G HA2 -0.263 3.706 3.960 0.016 0.000 0.216 220 G HA3 -0.263 3.706 3.960 0.016 0.000 0.216 220 G C -0.122 174.762 174.900 -0.026 0.000 0.994 220 G CA 0.068 45.160 45.100 -0.014 0.000 0.637 220 G HN 0.763 nan 8.290 nan 0.000 0.505 221 E N 0.717 120.893 120.200 -0.040 0.000 2.413 221 E HA 0.379 4.739 4.350 0.016 0.000 0.263 221 E C -0.202 176.354 176.600 -0.073 0.000 1.015 221 E CA -0.072 56.290 56.400 -0.064 0.000 0.916 221 E CB 0.712 30.358 29.700 -0.090 0.000 0.947 221 E HN 0.199 nan 8.360 nan 0.000 0.440 222 V N 5.147 125.014 119.914 -0.078 0.000 2.417 222 V HA 0.336 4.466 4.120 0.016 0.000 0.291 222 V C -0.143 175.881 176.094 -0.117 0.000 1.024 222 V CA -0.593 61.662 62.300 -0.076 0.000 0.861 222 V CB 1.563 33.358 31.823 -0.048 0.000 0.985 222 V HN 0.647 nan 8.190 nan 0.000 0.436 223 K N 3.765 124.080 120.400 -0.141 0.000 2.318 223 K HA 0.650 4.980 4.320 0.016 0.000 0.249 223 K C -1.036 175.512 176.600 -0.087 0.000 0.942 223 K CA -0.962 55.214 56.287 -0.185 0.000 0.808 223 K CB 2.660 34.894 32.500 -0.443 0.000 1.189 223 K HN 0.519 nan 8.250 nan 0.000 0.428 224 K N 1.817 122.179 120.400 -0.064 0.000 2.394 224 K HA 0.320 4.649 4.320 0.016 0.000 0.260 224 K C -0.826 175.772 176.600 -0.004 0.000 0.967 224 K CA -0.740 55.526 56.287 -0.035 0.000 0.855 224 K CB 1.864 34.349 32.500 -0.024 0.000 1.101 224 K HN 0.196 nan 8.250 nan 0.000 0.433 225 V N 5.247 125.132 119.914 -0.049 0.000 2.406 225 V HA 0.314 4.443 4.120 0.016 0.000 0.272 225 V C 0.397 176.562 176.094 0.117 0.000 1.043 225 V CA -0.851 61.439 62.300 -0.018 0.000 0.915 225 V CB 0.465 32.152 31.823 -0.226 0.000 0.988 225 V HN 0.669 nan 8.190 nan 0.000 0.466 226 I N 1.958 122.682 120.570 0.256 0.000 2.566 226 I HA 0.533 4.713 4.170 0.016 0.000 0.303 226 I C -0.168 176.261 176.117 0.519 0.000 0.983 226 I CA -0.943 60.590 61.300 0.388 0.000 1.235 226 I CB 0.903 39.045 38.000 0.237 0.000 1.386 226 I HN 0.582 nan 8.210 nan 0.000 0.494 227 Y N 4.251 124.776 120.300 0.375 0.000 2.717 227 Y HA 0.438 4.997 4.550 0.015 0.000 0.330 227 Y C 0.574 176.520 175.900 0.076 0.000 1.217 227 Y CA 1.559 59.725 58.100 0.110 0.000 1.506 227 Y CB 0.104 38.519 38.460 -0.074 0.000 1.268 227 Y HN 0.972 nan 8.280 nan 0.000 0.561 228 G N 4.088 112.576 108.800 -0.521 0.000 2.399 228 G HA2 -0.044 3.926 3.960 0.016 0.000 0.256 228 G HA3 -0.044 3.926 3.960 0.016 0.000 0.256 228 G C -1.442 173.282 174.900 -0.293 0.000 1.236 228 G CA -0.507 44.403 45.100 -0.316 0.000 0.914 228 G HN 0.450 nan 8.290 nan 0.000 0.482 229 D N 1.310 121.629 120.400 -0.136 0.000 2.671 229 D HA 0.374 5.024 4.640 0.016 0.000 0.228 229 D C 0.391 176.654 176.300 -0.062 0.000 1.102 229 D CA 0.349 54.289 54.000 -0.099 0.000 1.044 229 D CB -0.405 40.362 40.800 -0.055 0.000 1.113 229 D HN 0.884 nan 8.370 nan 0.000 0.480 230 V N -0.942 118.929 119.914 -0.072 0.000 2.888 230 V HA 0.697 4.826 4.120 0.016 0.000 0.309 230 V C -0.198 175.888 176.094 -0.014 0.000 1.114 230 V CA -0.946 61.346 62.300 -0.013 0.000 0.940 230 V CB 2.016 33.880 31.823 0.069 0.000 1.021 230 V HN 0.091 nan 8.190 nan 0.000 0.426 231 S N 3.707 119.396 115.700 -0.018 0.000 2.532 231 S HA 0.820 5.300 4.470 0.016 0.000 0.301 231 S C -0.714 173.865 174.600 -0.034 0.000 1.083 231 S CA -0.615 57.574 58.200 -0.018 0.000 1.025 231 S CB 1.777 64.962 63.200 -0.025 0.000 1.056 231 S HN 1.039 nan 8.310 nan 0.000 0.494 232 L N 2.814 124.018 121.223 -0.031 0.000 2.341 232 L HA 0.697 5.046 4.340 0.016 0.000 0.278 232 L C -1.102 175.649 176.870 -0.198 0.000 1.005 232 L CA -0.558 54.209 54.840 -0.120 0.000 0.818 232 L CB 0.800 42.815 42.059 -0.074 0.000 1.259 232 L HN 0.468 nan 8.230 nan 0.000 0.418 233 R N 4.272 124.634 120.500 -0.229 0.000 2.621 233 R HA 0.442 4.792 4.340 0.016 0.000 0.292 233 R C -1.326 174.856 176.300 -0.196 0.000 0.969 233 R CA -0.595 55.407 56.100 -0.163 0.000 0.887 233 R CB 1.699 31.963 30.300 -0.061 0.000 1.180 233 R HN 0.433 nan 8.270 nan 0.000 0.450 234 F N 2.383 122.377 119.950 0.073 0.000 2.399 234 F HA 0.271 4.810 4.527 0.020 0.000 0.342 234 F C 0.979 176.784 175.800 0.007 0.000 1.106 234 F CA -0.329 57.711 58.000 0.066 0.000 1.196 234 F CB 0.594 39.669 39.000 0.125 0.000 1.163 234 F HN 0.029 nan 8.300 nan 0.000 0.547 235 L N 0.000 121.336 121.223 0.188 0.000 2.949 235 L HA 0.000 4.350 4.340 0.016 0.000 0.249 235 L CA 0.000 54.890 54.840 0.083 0.000 0.813 235 L CB 0.000 42.093 42.059 0.058 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502