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 2x6a_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XXLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEAI IEADVHLVLV RSEVXXXXXX FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.336 177.300 0.060 0.000 1.155 12 P CA 0.000 63.125 63.100 0.042 0.000 0.800 12 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 13 R N 0.865 121.419 120.500 0.090 0.000 2.489 13 R HA 0.339 4.680 4.340 0.000 0.000 0.287 13 R C 0.741 177.063 176.300 0.037 0.000 1.053 13 R CA -0.294 55.859 56.100 0.088 0.000 1.036 13 R CB 0.859 31.200 30.300 0.067 0.000 0.966 13 R HN 0.089 nan 8.270 nan 0.000 0.432 14 I N 2.129 122.721 120.570 0.037 0.000 2.614 14 I HA -0.135 4.035 4.170 0.000 0.000 0.258 14 I C 0.610 176.730 176.117 0.004 0.000 1.189 14 I CA 1.009 62.316 61.300 0.013 0.000 1.462 14 I CB -0.212 37.800 38.000 0.019 0.000 1.092 14 I HN 0.471 nan 8.210 nan 0.000 0.442 15 L N 0.952 122.177 121.223 0.003 0.000 2.381 15 L HA 0.358 4.698 4.340 0.000 0.000 0.274 15 L C -0.694 176.143 176.870 -0.055 0.000 0.988 15 L CA -0.785 54.041 54.840 -0.024 0.000 0.824 15 L CB 1.604 43.651 42.059 -0.020 0.000 1.263 15 L HN -0.001 nan 8.230 nan 0.000 0.410 16 N N 0.360 119.013 118.700 -0.078 0.000 2.381 16 N HA 0.145 4.885 4.740 0.000 0.000 0.254 16 N C 0.969 176.350 175.510 -0.216 0.000 1.264 16 N CA -0.305 52.679 53.050 -0.110 0.000 0.942 16 N CB 0.739 39.174 38.487 -0.086 0.000 1.190 16 N HN 0.498 nan 8.380 nan 0.000 0.495 17 S N -0.110 115.432 115.700 -0.264 0.000 2.400 17 S HA -0.188 4.282 4.470 0.000 0.000 0.232 17 S C 0.884 175.075 174.600 -0.681 0.000 1.025 17 S CA 1.460 59.342 58.200 -0.530 0.000 0.993 17 S CB -0.373 62.611 63.200 -0.361 0.000 0.808 17 S HN 0.795 nan 8.310 nan 0.000 0.478 18 D N 0.560 120.767 120.400 -0.322 0.000 2.336 18 D HA 0.207 4.847 4.640 0.000 0.000 0.229 18 D C 1.283 177.474 176.300 -0.182 0.000 1.061 18 D CA 0.685 54.566 54.000 -0.198 0.000 0.875 18 D CB -0.745 40.006 40.800 -0.081 0.000 0.904 18 D HN 0.424 nan 8.370 nan 0.000 0.525 19 G N 0.080 108.742 108.800 -0.230 0.000 2.176 19 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 19 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 19 G C 0.463 175.321 174.900 -0.068 0.000 0.979 19 G CA 0.527 45.542 45.100 -0.142 0.000 0.641 19 G HN 0.890 nan 8.290 nan 0.000 0.530 20 S N -0.373 115.287 115.700 -0.065 0.000 2.600 20 S HA 0.652 5.122 4.470 0.000 0.000 0.265 20 S C 0.493 175.074 174.600 -0.032 0.000 1.325 20 S CA 0.832 59.011 58.200 -0.036 0.000 1.002 20 S CB 1.797 64.978 63.200 -0.033 0.000 0.921 20 S HN 1.483 nan 8.310 nan 0.000 0.554 21 S N 0.555 116.243 115.700 -0.020 0.000 2.608 21 S HA 0.430 4.900 4.470 0.000 0.000 0.291 21 S C 0.080 174.670 174.600 -0.017 0.000 1.146 21 S CA -0.871 57.319 58.200 -0.016 0.000 1.043 21 S CB 0.395 63.587 63.200 -0.014 0.000 1.037 21 S HN 0.739 nan 8.310 nan 0.000 0.520 22 N N 2.136 120.827 118.700 -0.015 0.000 2.275 22 N HA 0.299 5.039 4.740 0.000 0.000 0.236 22 N C -1.188 174.312 175.510 -0.016 0.000 1.154 22 N CA -0.079 52.962 53.050 -0.015 0.000 0.866 22 N CB -0.049 38.430 38.487 -0.013 0.000 1.093 22 N HN 0.426 nan 8.380 nan 0.000 0.515 23 I N 0.909 121.469 120.570 -0.017 0.000 2.365 23 I HA 0.104 4.274 4.170 0.000 0.000 0.291 23 I C 0.575 176.681 176.117 -0.019 0.000 1.004 23 I CA -0.217 61.072 61.300 -0.020 0.000 1.311 23 I CB 1.027 39.013 38.000 -0.023 0.000 1.401 23 I HN -0.121 nan 8.210 nan 0.000 0.491 24 T N 6.899 121.442 114.554 -0.018 0.000 2.851 24 T HA 0.384 4.734 4.350 0.000 0.000 0.298 24 T C 0.364 175.052 174.700 -0.019 0.000 0.977 24 T CA -0.540 61.550 62.100 -0.017 0.000 1.126 24 T CB 0.212 69.071 68.868 -0.015 0.000 0.916 24 T HN 0.373 nan 8.240 nan 0.000 0.529 25 R N 2.119 122.608 120.500 -0.019 0.000 2.486 25 R HA 0.622 4.962 4.340 0.000 0.000 0.286 25 R C -0.578 175.710 176.300 -0.020 0.000 0.999 25 R CA -0.732 55.355 56.100 -0.022 0.000 0.993 25 R CB 0.950 31.235 30.300 -0.024 0.000 1.084 25 R HN 0.498 nan 8.270 nan 0.000 0.487 26 L N 1.723 122.933 121.223 -0.021 0.000 2.372 26 L HA 0.714 5.054 4.340 0.000 0.000 0.274 26 L C 0.150 177.009 176.870 -0.019 0.000 0.988 26 L CA -0.589 54.240 54.840 -0.019 0.000 0.833 26 L CB 1.994 44.042 42.059 -0.018 0.000 1.236 26 L HN 0.896 nan 8.230 nan 0.000 0.410 35 D N 0.656 121.118 120.400 0.104 0.000 2.371 35 D HA 0.055 4.695 4.640 0.000 0.000 0.234 35 D C 0.359 176.672 176.300 0.022 0.000 1.049 35 D CA 0.828 54.877 54.000 0.082 0.000 0.907 35 D CB 0.133 40.954 40.800 0.035 0.000 0.891 35 D HN 0.367 nan 8.370 nan 0.000 0.531 36 D N -0.490 119.912 120.400 0.003 0.000 2.996 36 D HA -0.059 4.581 4.640 0.000 0.000 0.343 36 D C 1.511 177.765 176.300 -0.078 0.000 1.574 36 D CA -0.255 53.685 54.000 -0.100 0.000 0.773 36 D CB 0.025 40.782 40.800 -0.072 0.000 1.241 36 D HN 0.151 nan 8.370 nan 0.000 0.469 37 H N -0.391 118.749 119.070 0.117 0.000 2.267 37 H HA -0.269 4.287 4.556 0.000 0.000 0.291 37 H C 1.635 177.051 175.328 0.146 0.000 1.094 37 H CA 1.552 57.671 56.048 0.118 0.000 1.227 37 H CB -1.042 28.785 29.762 0.108 0.000 1.351 37 H HN 0.329 nan 8.280 nan 0.000 0.483 38 Y N 2.464 122.730 120.300 -0.057 0.000 2.081 38 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 38 Y C 3.279 179.207 175.900 0.047 0.000 1.163 38 Y CA 2.253 60.393 58.100 0.066 0.000 1.135 38 Y CB -0.860 37.616 38.460 0.026 0.000 0.970 38 Y HN 0.435 nan 8.280 nan 0.000 0.498 39 H N 0.123 119.164 119.070 -0.049 0.000 2.265 39 H HA -0.186 4.370 4.556 0.000 0.000 0.295 39 H C 1.642 176.882 175.328 -0.147 0.000 1.084 39 H CA 2.250 58.230 56.048 -0.113 0.000 1.261 39 H CB -0.511 29.229 29.762 -0.036 0.000 1.360 39 H HN 0.387 nan 8.280 nan 0.000 0.487 40 D N 1.001 121.438 120.400 0.062 0.000 2.133 40 D HA -0.181 4.459 4.640 0.000 0.000 0.192 40 D C 2.720 178.943 176.300 -0.129 0.000 1.001 40 D CA 1.177 55.172 54.000 -0.008 0.000 0.844 40 D CB -0.643 40.219 40.800 0.104 0.000 0.944 40 D HN 0.388 nan 8.370 nan 0.000 0.447 41 L N 0.145 121.315 121.223 -0.089 0.000 2.079 41 L HA -0.171 4.170 4.340 0.000 0.000 0.210 41 L C 2.457 179.200 176.870 -0.212 0.000 1.081 41 L CA 0.794 55.604 54.840 -0.049 0.000 0.752 41 L CB -0.300 41.769 42.059 0.017 0.000 0.896 41 L HN 0.083 nan 8.230 nan 0.000 0.433 42 L N -1.636 119.343 121.223 -0.407 0.000 2.313 42 L HA -0.090 4.250 4.340 0.000 0.000 0.214 42 L C 2.278 178.846 176.870 -0.504 0.000 1.119 42 L CA 0.772 55.307 54.840 -0.509 0.000 0.809 42 L CB -0.610 41.137 42.059 -0.519 0.000 0.933 42 L HN 0.200 nan 8.230 nan 0.000 0.449 43 T N -0.370 113.911 114.554 -0.455 0.000 3.009 43 T HA 0.035 4.385 4.350 0.000 0.000 0.258 43 T C 0.852 175.380 174.700 -0.287 0.000 1.063 43 T CA 0.132 61.993 62.100 -0.398 0.000 1.139 43 T CB 0.101 68.687 68.868 -0.470 0.000 0.890 43 T HN 0.162 nan 8.240 nan 0.000 0.471 44 V N 2.276 122.051 119.914 -0.232 0.000 2.811 44 V HA 0.447 4.567 4.120 0.000 0.000 0.302 44 V C 0.459 176.436 176.094 -0.195 0.000 1.063 44 V CA -1.633 60.580 62.300 -0.145 0.000 1.088 44 V CB 0.477 32.273 31.823 -0.045 0.000 0.982 44 V HN 0.408 nan 8.190 nan 0.000 0.485 45 S N 2.344 117.983 115.700 -0.102 0.000 2.573 45 S HA -0.044 4.426 4.470 0.000 0.000 0.297 45 S C 0.494 175.093 174.600 -0.002 0.000 1.280 45 S CA 0.309 58.474 58.200 -0.059 0.000 1.061 45 S CB -0.418 62.794 63.200 0.021 0.000 0.812 45 S HN 0.903 nan 8.310 nan 0.000 0.500 46 W N 2.382 123.692 121.300 0.017 0.000 2.305 46 W HA -0.065 4.595 4.660 0.000 0.000 0.308 46 W C -0.905 175.696 176.519 0.136 0.000 1.226 46 W CA 1.556 58.947 57.345 0.077 0.000 1.253 46 W CB -1.932 27.541 29.460 0.022 0.000 1.146 46 W HN 0.622 nan 8.180 nan 0.000 0.507 47 P HA -0.242 nan 4.420 nan 0.000 0.214 47 P C 1.651 179.057 177.300 0.177 0.000 1.169 47 P CA 2.222 65.444 63.100 0.203 0.000 0.908 47 P CB -0.362 31.418 31.700 0.133 0.000 0.791 48 V N -1.287 118.711 119.914 0.140 0.000 2.343 48 V HA -0.240 3.881 4.120 0.000 0.000 0.247 48 V C 2.231 178.399 176.094 0.124 0.000 1.051 48 V CA 1.711 64.073 62.300 0.102 0.000 1.036 48 V CB -1.316 30.546 31.823 0.064 0.000 0.654 48 V HN 0.003 nan 8.190 nan 0.000 0.451 49 F N 0.792 120.746 119.950 0.007 0.000 2.046 49 F HA -0.223 4.305 4.527 0.001 0.000 0.297 49 F C 2.148 178.002 175.800 0.089 0.000 1.123 49 F CA 1.908 59.907 58.000 -0.002 0.000 1.199 49 F CB -0.368 38.563 39.000 -0.116 0.000 0.972 49 F HN 0.046 nan 8.300 nan 0.000 0.474 50 I N -0.095 120.611 120.570 0.227 0.000 2.194 50 I HA -0.401 3.770 4.170 0.000 0.000 0.246 50 I C 2.283 178.400 176.117 0.000 0.000 1.093 50 I CA 1.918 63.282 61.300 0.107 0.000 1.355 50 I CB -0.911 37.227 38.000 0.231 0.000 1.046 50 I HN 0.240 nan 8.210 nan 0.000 0.413 51 T N 1.290 115.867 114.554 0.039 0.000 2.580 51 T HA -0.225 4.125 4.350 0.000 0.000 0.265 51 T C 1.910 176.601 174.700 -0.014 0.000 1.063 51 T CA 1.667 63.784 62.100 0.027 0.000 1.170 51 T CB -0.567 68.326 68.868 0.043 0.000 0.863 51 T HN 0.231 nan 8.240 nan 0.000 0.418 52 L N 0.300 121.491 121.223 -0.054 0.000 2.013 52 L HA -0.140 4.200 4.340 0.000 0.000 0.212 52 L C 2.613 179.428 176.870 -0.092 0.000 1.073 52 L CA 1.400 56.199 54.840 -0.069 0.000 0.753 52 L CB -0.660 41.342 42.059 -0.094 0.000 0.890 52 L HN 0.290 nan 8.230 nan 0.000 0.432 53 I N -0.610 119.833 120.570 -0.211 0.000 2.163 53 I HA -0.329 3.841 4.170 0.000 0.000 0.243 53 I C 2.527 178.637 176.117 -0.012 0.000 1.085 53 I CA 1.856 63.052 61.300 -0.174 0.000 1.347 53 I CB -0.547 37.261 38.000 -0.321 0.000 1.044 53 I HN 0.350 nan 8.210 nan 0.000 0.408 54 T N 0.405 114.963 114.554 0.008 0.000 2.684 54 T HA -0.141 4.209 4.350 0.000 0.000 0.267 54 T C 1.854 176.667 174.700 0.187 0.000 1.036 54 T CA 1.509 63.682 62.100 0.122 0.000 1.148 54 T CB -0.780 68.147 68.868 0.098 0.000 0.863 54 T HN 0.590 nan 8.240 nan 0.000 0.436 55 G N 1.564 110.425 108.800 0.102 0.000 2.459 55 G HA2 -0.179 3.782 3.960 0.000 0.000 0.217 55 G HA3 -0.179 3.782 3.960 0.000 0.000 0.217 55 G C 1.509 176.472 174.900 0.105 0.000 1.183 55 G CA 0.879 46.033 45.100 0.089 0.000 0.776 55 G HN 0.418 nan 8.290 nan 0.000 0.552 56 L N -0.483 120.796 121.223 0.094 0.000 2.083 56 L HA -0.034 4.306 4.340 0.000 0.000 0.209 56 L C 2.466 179.438 176.870 0.169 0.000 1.083 56 L CA 1.606 56.507 54.840 0.101 0.000 0.752 56 L CB -0.812 41.289 42.059 0.071 0.000 0.899 56 L HN 0.352 nan 8.230 nan 0.000 0.433 57 Y N -0.334 120.004 120.300 0.064 0.000 2.128 57 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 57 Y C 2.166 178.165 175.900 0.165 0.000 1.154 57 Y CA 2.059 60.215 58.100 0.093 0.000 1.149 57 Y CB -0.313 38.191 38.460 0.074 0.000 0.976 57 Y HN 0.203 nan 8.280 nan 0.000 0.505 58 L N -1.608 119.678 121.223 0.105 0.000 2.044 58 L HA -0.158 4.182 4.340 0.000 0.000 0.205 58 L C 2.378 179.334 176.870 0.143 0.000 1.075 58 L CA 0.987 55.898 54.840 0.117 0.000 0.747 58 L CB -0.898 41.234 42.059 0.122 0.000 0.903 58 L HN 0.060 nan 8.230 nan 0.000 0.435 59 V N 0.392 120.365 119.914 0.098 0.000 2.287 59 V HA -0.315 3.806 4.120 0.000 0.000 0.248 59 V C 2.842 179.004 176.094 0.114 0.000 1.053 59 V CA 2.538 64.885 62.300 0.079 0.000 1.027 59 V CB -1.128 30.724 31.823 0.047 0.000 0.646 59 V HN 0.689 nan 8.190 nan 0.000 0.447 60 T N -1.467 113.160 114.554 0.122 0.000 2.720 60 T HA -0.258 4.093 4.350 0.000 0.000 0.268 60 T C 1.768 176.628 174.700 0.266 0.000 1.037 60 T CA 1.834 64.032 62.100 0.163 0.000 1.144 60 T CB -0.592 68.398 68.868 0.203 0.000 0.864 60 T HN 0.429 nan 8.240 nan 0.000 0.444 61 N N 1.976 120.814 118.700 0.229 0.000 2.166 61 N HA 0.010 4.751 4.740 0.000 0.000 0.186 61 N C 2.310 178.092 175.510 0.454 0.000 1.019 61 N CA 1.437 54.638 53.050 0.252 0.000 0.856 61 N CB -0.618 37.870 38.487 0.003 0.000 0.993 61 N HN 0.648 nan 8.380 nan 0.000 0.426 62 A N 1.815 124.933 122.820 0.497 0.000 1.858 62 A HA -0.098 4.222 4.320 0.000 0.000 0.216 62 A C 2.428 180.260 177.584 0.414 0.000 1.190 62 A CA 0.968 53.360 52.037 0.592 0.000 0.617 62 A CB -0.830 18.345 19.000 0.291 0.000 0.827 62 A HN 0.189 nan 8.150 nan 0.000 0.443 63 L N -2.145 119.201 121.223 0.204 0.000 1.990 63 L HA -0.229 4.112 4.340 0.000 0.000 0.213 63 L C 2.608 179.503 176.870 0.040 0.000 1.072 63 L CA 1.878 56.748 54.840 0.050 0.000 0.755 63 L CB -0.790 41.213 42.059 -0.093 0.000 0.889 63 L HN 0.413 nan 8.230 nan 0.000 0.432 64 F N 0.049 120.047 119.950 0.080 0.000 2.069 64 F HA -0.257 4.270 4.527 0.000 0.000 0.298 64 F C 2.664 178.522 175.800 0.097 0.000 1.113 64 F CA 1.337 59.337 58.000 -0.001 0.000 1.214 64 F CB -0.451 38.570 39.000 0.035 0.000 0.978 64 F HN 0.030 nan 8.300 nan 0.000 0.474 65 A N -0.620 122.488 122.820 0.480 0.000 2.024 65 A HA -0.182 4.138 4.320 0.000 0.000 0.220 65 A C 1.957 179.786 177.584 0.409 0.000 1.164 65 A CA 1.354 53.661 52.037 0.450 0.000 0.643 65 A CB -0.805 18.206 19.000 0.018 0.000 0.806 65 A HN 0.348 nan 8.150 nan 0.000 0.451 66 L N -1.117 120.338 121.223 0.386 0.000 2.240 66 L HA 0.099 4.440 4.340 0.000 0.000 0.211 66 L C 2.707 179.661 176.870 0.140 0.000 1.106 66 L CA 1.539 56.548 54.840 0.282 0.000 0.793 66 L CB -0.607 41.565 42.059 0.189 0.000 0.927 66 L HN 0.356 nan 8.230 nan 0.000 0.446 67 A N -2.029 120.822 122.820 0.051 0.000 2.016 67 A HA -0.152 4.168 4.320 0.000 0.000 0.217 67 A C 2.027 179.583 177.584 -0.047 0.000 1.162 67 A CA 0.939 52.935 52.037 -0.069 0.000 0.662 67 A CB -0.693 18.180 19.000 -0.212 0.000 0.812 67 A HN 0.462 nan 8.150 nan 0.000 0.450 68 Y N -0.159 120.242 120.300 0.168 0.000 2.314 68 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 68 Y C 2.015 177.973 175.900 0.095 0.000 1.129 68 Y CA 0.963 59.152 58.100 0.147 0.000 1.201 68 Y CB -0.146 38.430 38.460 0.194 0.000 0.999 68 Y HN 0.174 nan 8.280 nan 0.000 0.541 69 L N -1.086 120.284 121.223 0.245 0.000 2.270 69 L HA -0.036 4.304 4.340 0.000 0.000 0.210 69 L C 2.600 179.536 176.870 0.110 0.000 1.104 69 L CA 0.576 55.515 54.840 0.166 0.000 0.804 69 L CB -0.571 41.599 42.059 0.184 0.000 0.937 69 L HN 0.169 nan 8.230 nan 0.000 0.450 70 A N -0.224 122.651 122.820 0.092 0.000 1.978 70 A HA -0.145 4.175 4.320 0.000 0.000 0.220 70 A C 1.329 178.940 177.584 0.045 0.000 1.170 70 A CA 1.100 53.167 52.037 0.050 0.000 0.636 70 A CB -0.945 18.067 19.000 0.020 0.000 0.810 70 A HN 0.548 nan 8.150 nan 0.000 0.448 71 C N -2.045 117.293 119.300 0.062 0.000 2.328 71 C HA 0.718 5.178 4.460 0.000 0.000 0.378 71 C C 1.284 176.311 174.990 0.062 0.000 1.249 71 C CA -1.124 57.929 59.018 0.057 0.000 2.204 71 C CB 0.043 27.823 27.740 0.066 0.000 2.218 71 C HN 0.579 nan 8.230 nan 0.000 0.564 72 G N 0.299 109.127 108.800 0.047 0.000 2.554 72 G HA2 0.378 4.338 3.960 0.000 0.000 0.238 72 G HA3 0.378 4.338 3.960 0.000 0.000 0.238 72 G C -0.768 174.157 174.900 0.042 0.000 1.259 72 G CA -0.238 44.885 45.100 0.038 0.000 0.843 72 G HN 0.893 nan 8.290 nan 0.000 0.582 73 D N -0.130 120.289 120.400 0.031 0.000 2.520 73 D HA 0.136 4.776 4.640 0.000 0.000 0.243 73 D C 1.340 177.637 176.300 -0.005 0.000 1.160 73 D CA 0.219 54.228 54.000 0.016 0.000 0.877 73 D CB 1.145 41.942 40.800 -0.005 0.000 1.150 73 D HN 0.291 nan 8.370 nan 0.000 0.494 74 V N 1.033 120.942 119.914 -0.008 0.000 3.621 74 V HA 0.174 4.295 4.120 0.000 0.000 0.263 74 V C 0.840 176.862 176.094 -0.121 0.000 1.272 74 V CA -0.307 61.980 62.300 -0.022 0.000 1.080 74 V CB -0.399 31.453 31.823 0.048 0.000 0.816 74 V HN 0.647 nan 8.190 nan 0.000 0.451 75 I N 2.023 122.446 120.570 -0.245 0.000 2.474 75 I HA 0.446 4.616 4.170 0.000 0.000 0.287 75 I C 0.270 176.207 176.117 -0.299 0.000 1.048 75 I CA -0.229 60.786 61.300 -0.475 0.000 1.383 75 I CB 1.462 38.841 38.000 -1.035 0.000 1.412 75 I HN 0.417 nan 8.210 nan 0.000 0.531 76 E N 6.325 126.372 120.200 -0.256 0.000 2.366 76 E HA 0.127 4.477 4.350 0.000 0.000 0.266 76 E C 0.078 176.598 176.600 -0.134 0.000 1.051 76 E CA -0.204 56.108 56.400 -0.147 0.000 0.884 76 E CB 0.511 30.151 29.700 -0.100 0.000 1.006 76 E HN 0.801 nan 8.360 nan 0.000 0.417 77 N N 0.231 118.882 118.700 -0.083 0.000 2.782 77 N HA -0.200 4.540 4.740 0.000 0.000 0.251 77 N C -1.498 173.980 175.510 -0.055 0.000 1.101 77 N CA 1.151 54.167 53.050 -0.057 0.000 0.764 77 N CB -1.581 36.880 38.487 -0.044 0.000 1.122 77 N HN 0.487 nan 8.380 nan 0.000 0.561 78 A N 0.202 122.978 122.820 -0.073 0.000 2.330 78 A HA 0.688 5.009 4.320 0.000 0.000 0.327 78 A C 0.518 178.088 177.584 -0.024 0.000 1.155 78 A CA -0.595 51.410 52.037 -0.054 0.000 0.803 78 A CB 1.128 20.065 19.000 -0.104 0.000 1.208 78 A HN 0.209 nan 8.150 nan 0.000 0.477 79 R N 1.467 121.969 120.500 0.003 0.000 2.734 79 R HA 0.270 4.610 4.340 0.000 0.000 0.266 79 R C -2.430 173.880 176.300 0.017 0.000 1.044 79 R CA -1.096 55.013 56.100 0.014 0.000 1.128 79 R CB -0.105 30.214 30.300 0.031 0.000 1.010 79 R HN 0.432 nan 8.270 nan 0.000 0.461 80 P HA 0.027 nan 4.420 nan 0.000 0.271 80 P C 0.512 177.835 177.300 0.039 0.000 1.226 80 P CA 0.589 63.703 63.100 0.023 0.000 0.765 80 P CB 0.843 32.554 31.700 0.019 0.000 0.835 81 G N 2.711 111.541 108.800 0.050 0.000 2.228 81 G HA2 -0.302 3.659 3.960 0.000 0.000 0.270 81 G HA3 -0.302 3.659 3.960 0.000 0.000 0.270 81 G C 0.415 175.373 174.900 0.098 0.000 0.976 81 G CA 0.537 45.679 45.100 0.070 0.000 0.636 81 G HN 0.790 nan 8.290 nan 0.000 0.542 82 S N -0.206 115.547 115.700 0.089 0.000 2.488 82 S HA 0.497 4.967 4.470 0.000 0.000 0.278 82 S C 0.869 175.559 174.600 0.151 0.000 1.259 82 S CA 0.281 58.549 58.200 0.113 0.000 1.061 82 S CB 1.024 64.275 63.200 0.087 0.000 0.910 82 S HN 0.899 nan 8.310 nan 0.000 0.491 83 F N 3.932 123.905 119.950 0.038 0.000 2.259 83 F HA 0.002 4.529 4.527 0.000 0.000 0.298 83 F C 2.176 178.003 175.800 0.044 0.000 1.088 83 F CA 1.553 59.581 58.000 0.046 0.000 1.358 83 F CB -0.887 38.118 39.000 0.008 0.000 1.040 83 F HN 0.675 nan 8.300 nan 0.000 0.505 84 T N 0.593 115.197 114.554 0.082 0.000 2.624 84 T HA -0.271 4.079 4.350 0.000 0.000 0.268 84 T C 1.280 175.952 174.700 -0.048 0.000 1.041 84 T CA 2.105 64.191 62.100 -0.023 0.000 1.159 84 T CB -0.600 68.346 68.868 0.130 0.000 0.863 84 T HN 0.288 nan 8.240 nan 0.000 0.434 85 D N 1.441 121.880 120.400 0.065 0.000 2.104 85 D HA -0.002 4.639 4.640 0.000 0.000 0.194 85 D C 2.388 178.710 176.300 0.037 0.000 0.994 85 D CA 1.316 55.380 54.000 0.108 0.000 0.830 85 D CB -0.629 40.209 40.800 0.063 0.000 0.959 85 D HN 0.435 nan 8.370 nan 0.000 0.452 86 A N 0.321 123.101 122.820 -0.066 0.000 1.877 86 A HA -0.166 4.154 4.320 0.000 0.000 0.216 86 A C 2.101 179.599 177.584 -0.144 0.000 1.186 86 A CA 1.268 53.273 52.037 -0.053 0.000 0.620 86 A CB -1.127 17.863 19.000 -0.016 0.000 0.822 86 A HN 0.292 nan 8.150 nan 0.000 0.443 87 F N -0.217 119.317 119.950 -0.695 0.000 2.126 87 F HA -0.166 4.361 4.527 0.000 0.000 0.299 87 F C 1.861 177.452 175.800 -0.349 0.000 1.096 87 F CA 1.599 59.164 58.000 -0.725 0.000 1.255 87 F CB -0.449 37.866 39.000 -1.140 0.000 0.997 87 F HN 0.237 nan 8.300 nan 0.000 0.479 88 F N -1.452 118.329 119.950 -0.281 0.000 2.259 88 F HA -0.117 4.410 4.527 0.000 0.000 0.298 88 F C 2.222 177.908 175.800 -0.189 0.000 1.088 88 F CA 0.564 58.399 58.000 -0.275 0.000 1.358 88 F CB -0.565 38.404 39.000 -0.052 0.000 1.040 88 F HN 0.100 nan 8.300 nan 0.000 0.505 89 F N 0.455 120.354 119.950 -0.085 0.000 2.146 89 F HA -0.193 4.335 4.527 0.001 0.000 0.298 89 F C 2.584 178.234 175.800 -0.249 0.000 1.096 89 F CA 1.501 59.397 58.000 -0.173 0.000 1.275 89 F CB -0.902 37.941 39.000 -0.262 0.000 1.008 89 F HN -0.120 nan 8.300 nan 0.000 0.480 90 S N -0.031 115.447 115.700 -0.370 0.000 2.383 90 S HA -0.166 4.305 4.470 0.000 0.000 0.229 90 S C 2.267 176.606 174.600 -0.435 0.000 1.030 90 S CA 1.873 59.857 58.200 -0.360 0.000 1.002 90 S CB -1.060 62.121 63.200 -0.032 0.000 0.829 90 S HN 0.424 nan 8.310 nan 0.000 0.467 91 V N -0.004 119.638 119.914 -0.454 0.000 2.323 91 V HA -0.081 4.039 4.120 0.000 0.000 0.244 91 V C 2.213 178.150 176.094 -0.262 0.000 1.041 91 V CA 1.829 63.908 62.300 -0.368 0.000 1.025 91 V CB -1.445 30.147 31.823 -0.385 0.000 0.656 91 V HN 0.513 nan 8.190 nan 0.000 0.451 92 Q N 0.145 119.793 119.800 -0.254 0.000 2.181 92 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 92 Q C 2.360 178.150 176.000 -0.350 0.000 0.980 92 Q CA 2.162 57.809 55.803 -0.259 0.000 0.862 92 Q CB -0.406 28.230 28.738 -0.171 0.000 0.905 92 Q HN 0.755 nan 8.270 nan 0.000 0.429 93 T N -0.040 114.207 114.554 -0.512 0.000 2.894 93 T HA 0.004 4.354 4.350 0.000 0.000 0.258 93 T C 1.593 176.071 174.700 -0.370 0.000 1.043 93 T CA 0.479 62.252 62.100 -0.545 0.000 1.141 93 T CB -0.002 68.293 68.868 -0.954 0.000 0.873 93 T HN 0.238 nan 8.240 nan 0.000 0.449 94 M N 0.317 119.708 119.600 -0.348 0.000 2.394 94 M HA 0.181 4.662 4.480 0.000 0.000 0.264 94 M C 1.731 177.946 176.300 -0.141 0.000 1.073 94 M CA 1.194 56.340 55.300 -0.257 0.000 1.111 94 M CB -0.074 32.381 32.600 -0.242 0.000 1.401 94 M HN 0.300 nan 8.290 nan 0.000 0.448 95 A N -0.113 122.629 122.820 -0.129 0.000 2.387 95 A HA 0.170 4.490 4.320 0.000 0.000 0.234 95 A C 1.048 178.560 177.584 -0.121 0.000 1.253 95 A CA 0.806 52.795 52.037 -0.081 0.000 0.894 95 A CB -0.728 18.253 19.000 -0.033 0.000 0.963 95 A HN 0.741 nan 8.150 nan 0.000 0.508 96 T N -2.566 111.893 114.554 -0.158 0.000 4.146 96 T HA -0.246 4.104 4.350 0.000 0.000 0.336 96 T C 0.862 175.455 174.700 -0.180 0.000 0.762 96 T CA 1.536 63.544 62.100 -0.154 0.000 1.914 96 T CB -2.951 65.851 68.868 -0.109 0.000 1.897 96 T HN 0.533 nan 8.240 nan 0.000 0.862 97 I N 0.771 121.191 120.570 -0.249 0.000 2.206 97 I HA 0.272 4.442 4.170 0.000 0.000 0.239 97 I C 2.392 178.284 176.117 -0.374 0.000 1.078 97 I CA 0.534 61.618 61.300 -0.359 0.000 1.367 97 I CB -1.097 36.572 38.000 -0.551 0.000 1.078 97 I HN 0.744 nan 8.210 nan 0.000 0.413 98 G N 1.070 109.655 108.800 -0.359 0.000 2.386 98 G HA2 -0.288 3.672 3.960 0.000 0.000 0.295 98 G HA3 -0.288 3.672 3.960 0.000 0.000 0.295 98 G C 0.321 175.149 174.900 -0.120 0.000 0.979 98 G CA 0.468 45.443 45.100 -0.209 0.000 1.193 98 G HN 0.427 nan 8.290 nan 0.000 0.508 99 Y N -0.414 119.877 120.300 -0.016 0.000 2.062 99 Y HA -0.036 4.514 4.550 0.000 0.000 0.276 99 Y C 2.725 178.623 175.900 -0.003 0.000 1.189 99 Y CA 1.904 59.996 58.100 -0.013 0.000 1.130 99 Y CB -0.024 38.427 38.460 -0.015 0.000 0.959 99 Y HN 1.209 nan 8.280 nan 0.000 0.499 100 G N -2.159 106.750 108.800 0.181 0.000 2.205 100 G HA2 -0.176 3.784 3.960 0.000 0.000 0.180 100 G HA3 -0.176 3.784 3.960 0.000 0.000 0.180 100 G C 1.073 176.023 174.900 0.083 0.000 1.004 100 G CA 0.182 45.344 45.100 0.104 0.000 0.670 100 G HN 0.126 nan 8.290 nan 0.000 0.496 101 K N 0.089 120.550 120.400 0.102 0.000 1.991 101 K HA 0.255 4.576 4.320 0.000 0.000 0.208 101 K C 1.367 177.986 176.600 0.032 0.000 1.038 101 K CA 0.460 56.775 56.287 0.046 0.000 0.943 101 K CB -0.480 32.034 32.500 0.023 0.000 0.736 101 K HN 0.412 nan 8.250 nan 0.000 0.440 102 L N 2.776 124.042 121.223 0.073 0.000 2.456 102 L HA 0.213 4.553 4.340 0.000 0.000 0.277 102 L C 0.193 177.094 176.870 0.052 0.000 1.124 102 L CA 0.097 54.946 54.840 0.014 0.000 0.880 102 L CB 0.026 42.171 42.059 0.143 0.000 1.192 102 L HN 0.130 nan 8.230 nan 0.000 0.463 103 I N 4.517 125.010 120.570 -0.129 0.000 2.865 103 I HA 0.446 4.616 4.170 0.000 0.000 0.302 103 I C -2.307 173.699 176.117 -0.185 0.000 1.140 103 I CA -2.101 59.179 61.300 -0.033 0.000 1.021 103 I CB 3.177 41.176 38.000 -0.001 0.000 1.233 103 I HN 0.322 nan 8.210 nan 0.000 0.427 104 P HA 0.433 nan 4.420 nan 0.000 0.277 104 P C -1.156 176.119 177.300 -0.041 0.000 1.276 104 P CA -0.181 62.890 63.100 -0.048 0.000 0.788 104 P CB 0.712 32.477 31.700 0.108 0.000 1.114 105 I N -1.145 119.417 120.570 -0.012 0.000 2.644 105 I HA 0.465 4.635 4.170 0.000 0.000 0.291 105 I C 0.423 176.555 176.117 0.024 0.000 1.180 105 I CA -0.537 60.761 61.300 -0.004 0.000 1.040 105 I CB 1.654 39.639 38.000 -0.025 0.000 1.255 105 I HN 0.623 nan 8.210 nan 0.000 0.422 106 G N 6.749 115.563 108.800 0.023 0.000 2.740 106 G HA2 -0.196 3.764 3.960 0.000 0.000 0.250 106 G HA3 -0.196 3.764 3.960 0.000 0.000 0.250 106 G C -2.365 172.561 174.900 0.042 0.000 1.358 106 G CA -0.293 44.825 45.100 0.029 0.000 0.897 106 G HN 0.468 nan 8.290 nan 0.000 0.567 107 P HA -0.019 nan 4.420 nan 0.000 0.214 107 P C 2.431 179.768 177.300 0.061 0.000 1.162 107 P CA 1.650 64.777 63.100 0.045 0.000 0.879 107 P CB -0.063 31.657 31.700 0.034 0.000 0.786 108 L N -0.759 120.501 121.223 0.063 0.000 1.971 108 L HA -0.256 4.084 4.340 0.000 0.000 0.215 108 L C 2.580 179.525 176.870 0.126 0.000 1.072 108 L CA 2.076 56.963 54.840 0.078 0.000 0.758 108 L CB -1.464 40.636 42.059 0.069 0.000 0.889 108 L HN -0.047 nan 8.230 nan 0.000 0.433 109 A N -0.019 122.895 122.820 0.157 0.000 1.865 109 A HA -0.228 4.092 4.320 0.000 0.000 0.217 109 A C 2.086 179.827 177.584 0.263 0.000 1.191 109 A CA 2.008 54.205 52.037 0.267 0.000 0.623 109 A CB -0.759 18.350 19.000 0.181 0.000 0.826 109 A HN 0.490 nan 8.150 nan 0.000 0.444 110 N N -0.403 118.394 118.700 0.161 0.000 2.272 110 N HA -0.117 4.623 4.740 0.000 0.000 0.185 110 N C 1.649 177.231 175.510 0.120 0.000 1.014 110 N CA 1.879 55.008 53.050 0.131 0.000 0.870 110 N CB -0.389 38.148 38.487 0.083 0.000 0.975 110 N HN 0.597 nan 8.380 nan 0.000 0.433 111 T N 1.659 116.281 114.554 0.113 0.000 2.770 111 T HA 0.048 4.398 4.350 0.000 0.000 0.258 111 T C 2.189 176.955 174.700 0.110 0.000 1.039 111 T CA 0.287 62.441 62.100 0.090 0.000 1.143 111 T CB -0.313 68.596 68.868 0.069 0.000 0.866 111 T HN 0.118 nan 8.240 nan 0.000 0.428 112 L N 1.121 122.425 121.223 0.135 0.000 2.189 112 L HA -0.141 4.199 4.340 0.000 0.000 0.214 112 L C 2.581 179.552 176.870 0.168 0.000 1.097 112 L CA 0.867 55.785 54.840 0.130 0.000 0.764 112 L CB -0.630 41.403 42.059 -0.043 0.000 0.900 112 L HN 0.174 nan 8.230 nan 0.000 0.436 113 V N -0.452 119.595 119.914 0.221 0.000 2.270 113 V HA -0.298 3.822 4.120 0.000 0.000 0.245 113 V C 2.728 178.829 176.094 0.013 0.000 1.043 113 V CA 2.372 64.748 62.300 0.127 0.000 1.014 113 V CB -0.897 31.011 31.823 0.141 0.000 0.645 113 V HN 0.678 nan 8.190 nan 0.000 0.447 114 T N -0.939 113.637 114.554 0.038 0.000 2.881 114 T HA -0.194 4.157 4.350 0.000 0.000 0.270 114 T C 1.863 176.570 174.700 0.012 0.000 1.068 114 T CA 1.870 63.979 62.100 0.014 0.000 1.131 114 T CB -0.338 68.546 68.868 0.027 0.000 0.871 114 T HN 0.262 nan 8.240 nan 0.000 0.479 115 L N 1.226 122.476 121.223 0.044 0.000 2.044 115 L HA 0.213 4.553 4.340 0.000 0.000 0.205 115 L C 2.600 179.502 176.870 0.053 0.000 1.075 115 L CA 2.216 57.111 54.840 0.091 0.000 0.747 115 L CB -0.971 41.190 42.059 0.171 0.000 0.903 115 L HN 0.408 nan 8.230 nan 0.000 0.435 116 E N -0.290 119.806 120.200 -0.173 0.000 2.058 116 E HA -0.251 4.099 4.350 0.000 0.000 0.194 116 E C 2.103 178.501 176.600 -0.336 0.000 0.997 116 E CA 1.626 57.589 56.400 -0.728 0.000 0.801 116 E CB -0.280 28.822 29.700 -0.997 0.000 0.746 116 E HN 0.581 nan 8.360 nan 0.000 0.450 117 A N 0.629 123.330 122.820 -0.199 0.000 1.902 117 A HA -0.159 4.161 4.320 0.000 0.000 0.217 117 A C 2.161 179.707 177.584 -0.063 0.000 1.181 117 A CA 1.399 53.360 52.037 -0.125 0.000 0.623 117 A CB -0.800 18.144 19.000 -0.094 0.000 0.818 117 A HN 0.405 nan 8.150 nan 0.000 0.443 118 L N 0.039 121.245 121.223 -0.029 0.000 2.013 118 L HA -0.226 4.114 4.340 0.000 0.000 0.212 118 L C 2.515 179.396 176.870 0.018 0.000 1.073 118 L CA 2.203 57.046 54.840 0.005 0.000 0.753 118 L CB -1.059 41.017 42.059 0.029 0.000 0.890 118 L HN 0.500 nan 8.230 nan 0.000 0.432 119 C N -0.479 118.840 119.300 0.031 0.000 2.429 119 C HA -0.054 4.406 4.460 0.000 0.000 0.277 119 C C 2.773 177.785 174.990 0.037 0.000 1.262 119 C CA 0.498 59.558 59.018 0.070 0.000 1.733 119 C CB -1.920 25.927 27.740 0.177 0.000 2.010 119 C HN 0.763 nan 8.230 nan 0.000 0.483 120 G N 0.567 109.354 108.800 -0.021 0.000 2.545 120 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 120 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 120 G C 1.568 176.470 174.900 0.004 0.000 1.218 120 G CA 1.171 46.264 45.100 -0.012 0.000 0.787 120 G HN 0.488 nan 8.290 nan 0.000 0.571 121 M N -0.020 119.574 119.600 -0.011 0.000 2.108 121 M HA -0.080 4.400 4.480 0.000 0.000 0.257 121 M C 2.675 178.983 176.300 0.014 0.000 1.071 121 M CA 1.232 56.530 55.300 -0.004 0.000 1.093 121 M CB -0.556 32.038 32.600 -0.010 0.000 1.345 121 M HN 0.175 nan 8.290 nan 0.000 0.403 122 L N -0.600 120.638 121.223 0.025 0.000 1.976 122 L HA -0.154 4.187 4.340 0.000 0.000 0.209 122 L C 2.747 179.647 176.870 0.049 0.000 1.071 122 L CA 1.636 56.499 54.840 0.038 0.000 0.746 122 L CB -1.455 40.632 42.059 0.047 0.000 0.890 122 L HN 0.420 nan 8.230 nan 0.000 0.432 123 G N 0.001 108.836 108.800 0.059 0.000 2.475 123 G HA2 -0.301 3.660 3.960 0.000 0.000 0.220 123 G HA3 -0.301 3.660 3.960 0.000 0.000 0.220 123 G C 1.564 176.499 174.900 0.059 0.000 1.125 123 G CA 0.862 46.004 45.100 0.070 0.000 0.755 123 G HN 0.208 nan 8.290 nan 0.000 0.565 124 L N 1.453 122.701 121.223 0.042 0.000 1.994 124 L HA 0.137 4.477 4.340 0.000 0.000 0.208 124 L C 3.119 180.016 176.870 0.045 0.000 1.071 124 L CA 2.251 57.110 54.840 0.032 0.000 0.745 124 L CB -1.051 41.015 42.059 0.011 0.000 0.892 124 L HN 0.242 nan 8.230 nan 0.000 0.431 125 A N -0.940 121.904 122.820 0.040 0.000 1.903 125 A HA -0.227 4.094 4.320 0.000 0.000 0.219 125 A C 2.245 179.872 177.584 0.073 0.000 1.191 125 A CA 2.631 54.695 52.037 0.044 0.000 0.638 125 A CB -1.309 17.713 19.000 0.037 0.000 0.823 125 A HN 0.364 nan 8.150 nan 0.000 0.451 126 V N -0.343 119.620 119.914 0.083 0.000 2.216 126 V HA -0.218 3.902 4.120 0.000 0.000 0.243 126 V C 3.070 179.249 176.094 0.141 0.000 1.044 126 V CA 2.070 64.437 62.300 0.112 0.000 0.995 126 V CB -1.579 30.305 31.823 0.102 0.000 0.633 126 V HN 0.665 nan 8.190 nan 0.000 0.446 127 A N 0.292 123.186 122.820 0.122 0.000 1.896 127 A HA -0.311 4.009 4.320 0.000 0.000 0.220 127 A C 2.441 180.152 177.584 0.210 0.000 1.206 127 A CA 3.142 55.272 52.037 0.154 0.000 0.647 127 A CB -1.206 17.848 19.000 0.090 0.000 0.828 127 A HN 0.699 nan 8.150 nan 0.000 0.455 128 A N -0.886 122.022 122.820 0.147 0.000 1.892 128 A HA -0.144 4.176 4.320 0.000 0.000 0.218 128 A C 2.456 180.153 177.584 0.188 0.000 1.188 128 A CA 2.381 54.503 52.037 0.141 0.000 0.631 128 A CB -1.091 17.951 19.000 0.069 0.000 0.822 128 A HN 0.525 nan 8.150 nan 0.000 0.447 129 S N -0.197 115.608 115.700 0.175 0.000 2.370 129 S HA -0.134 4.336 4.470 0.000 0.000 0.226 129 S C 1.823 176.585 174.600 0.269 0.000 1.033 129 S CA 1.587 59.913 58.200 0.211 0.000 1.011 129 S CB -0.475 62.836 63.200 0.184 0.000 0.852 129 S HN 0.513 nan 8.310 nan 0.000 0.457 130 L N 1.011 122.391 121.223 0.262 0.000 2.023 130 L HA -0.081 4.259 4.340 0.000 0.000 0.205 130 L C 2.257 179.233 176.870 0.177 0.000 1.073 130 L CA 0.761 55.735 54.840 0.224 0.000 0.745 130 L CB -0.733 41.524 42.059 0.330 0.000 0.900 130 L HN 0.266 nan 8.230 nan 0.000 0.435 131 I N -0.161 120.593 120.570 0.307 0.000 2.091 131 I HA -0.404 3.766 4.170 0.000 0.000 0.240 131 I C 2.611 178.938 176.117 0.349 0.000 1.046 131 I CA 2.128 63.644 61.300 0.361 0.000 1.306 131 I CB -1.290 36.913 38.000 0.337 0.000 1.018 131 I HN 0.281 nan 8.210 nan 0.000 0.404 132 Y N 1.711 122.104 120.300 0.156 0.000 2.181 132 Y HA -0.170 4.381 4.550 0.000 0.000 0.288 132 Y C 2.602 178.597 175.900 0.159 0.000 1.146 132 Y CA 1.791 59.972 58.100 0.135 0.000 1.164 132 Y CB -0.399 38.108 38.460 0.079 0.000 0.982 132 Y HN 0.136 nan 8.280 nan 0.000 0.515 133 A N 1.336 124.240 122.820 0.141 0.000 1.883 133 A HA -0.225 4.095 4.320 0.000 0.000 0.217 133 A C 2.121 179.649 177.584 -0.093 0.000 1.186 133 A CA 2.036 54.084 52.037 0.018 0.000 0.624 133 A CB -0.738 18.329 19.000 0.112 0.000 0.822 133 A HN 0.643 nan 8.150 nan 0.000 0.444 134 R N -2.704 117.734 120.500 -0.103 0.000 2.356 134 R HA 0.346 4.686 4.340 0.000 0.000 0.234 134 R C 1.066 177.351 176.300 -0.026 0.000 0.929 134 R CA 0.371 56.342 56.100 -0.215 0.000 1.084 134 R CB -0.317 29.654 30.300 -0.548 0.000 1.105 134 R HN 0.407 nan 8.270 nan 0.000 0.515 135 F N 1.387 121.300 119.950 -0.063 0.000 2.490 135 F HA 0.069 4.597 4.527 0.000 0.000 0.280 135 F C 1.510 177.231 175.800 -0.132 0.000 1.030 135 F CA 0.872 58.877 58.000 0.009 0.000 1.367 135 F CB 0.708 39.731 39.000 0.037 0.000 1.131 135 F HN 0.038 nan 8.300 nan 0.000 0.632 136 T N -0.500 114.003 114.554 -0.085 0.000 3.418 136 T HA 0.284 4.634 4.350 0.000 0.000 0.239 136 T C 0.114 174.690 174.700 -0.205 0.000 0.905 136 T CA -0.377 61.602 62.100 -0.201 0.000 0.929 136 T CB -0.907 67.685 68.868 -0.461 0.000 1.121 136 T HN 0.041 nan 8.240 nan 0.000 0.608 137 R N 2.296 122.679 120.500 -0.194 0.000 2.287 137 R HA 0.443 4.783 4.340 0.000 0.000 0.316 137 R C -2.664 173.469 176.300 -0.279 0.000 1.050 137 R CA -1.574 54.408 56.100 -0.197 0.000 0.983 137 R CB 0.857 31.066 30.300 -0.150 0.000 1.140 137 R HN 0.356 nan 8.270 nan 0.000 0.528 138 P HA 0.191 nan 4.420 nan 0.000 0.282 138 P C -0.474 176.548 177.300 -0.464 0.000 1.259 138 P CA -0.606 62.076 63.100 -0.697 0.000 0.826 138 P CB 1.052 31.848 31.700 -1.506 0.000 1.064 139 T N -2.850 111.473 114.554 -0.385 0.000 2.902 139 T HA 0.554 4.905 4.350 0.000 0.000 0.283 139 T C 1.120 175.772 174.700 -0.080 0.000 1.009 139 T CA -0.390 61.589 62.100 -0.201 0.000 1.051 139 T CB 1.459 70.257 68.868 -0.117 0.000 0.999 139 T HN 0.332 nan 8.240 nan 0.000 0.474 140 A N 1.564 124.398 122.820 0.022 0.000 1.969 140 A HA 0.400 4.720 4.320 0.000 0.000 0.218 140 A C 2.063 179.760 177.584 0.189 0.000 1.169 140 A CA 0.942 53.105 52.037 0.210 0.000 0.635 140 A CB -1.507 17.652 19.000 0.266 0.000 0.810 140 A HN 2.273 nan 8.150 nan 0.000 0.445 141 G N -1.275 107.571 108.800 0.076 0.000 2.295 141 G HA2 -0.131 3.830 3.960 0.000 0.000 0.287 141 G HA3 -0.131 3.830 3.960 0.000 0.000 0.287 141 G C -0.035 174.835 174.900 -0.050 0.000 1.055 141 G CA 0.301 45.420 45.100 0.032 0.000 0.922 141 G HN 0.868 nan 8.290 nan 0.000 0.503 142 V N 0.744 120.599 119.914 -0.099 0.000 2.427 142 V HA 0.638 4.758 4.120 0.000 0.000 0.286 142 V C 0.471 176.417 176.094 -0.246 0.000 1.034 142 V CA -0.968 61.162 62.300 -0.284 0.000 0.893 142 V CB 1.667 33.143 31.823 -0.579 0.000 0.982 142 V HN 0.473 nan 8.190 nan 0.000 0.452 143 L N 5.819 126.856 121.223 -0.310 0.000 2.312 143 L HA 0.592 4.932 4.340 0.000 0.000 0.281 143 L C -0.771 175.933 176.870 -0.277 0.000 1.070 143 L CA 0.337 55.048 54.840 -0.216 0.000 0.805 143 L CB 0.729 42.599 42.059 -0.315 0.000 1.174 143 L HN 0.425 nan 8.230 nan 0.000 0.434 144 F N 2.247 122.164 119.950 -0.054 0.000 2.425 144 F HA 0.477 5.004 4.527 0.000 0.000 0.331 144 F C 0.796 176.682 175.800 0.143 0.000 1.085 144 F CA -0.358 57.604 58.000 -0.064 0.000 1.028 144 F CB 1.527 40.232 39.000 -0.491 0.000 1.177 144 F HN 0.610 nan 8.300 nan 0.000 0.487 145 S N 0.163 116.039 115.700 0.293 0.000 2.562 145 S HA 0.075 4.545 4.470 0.000 0.000 0.281 145 S C 1.130 176.006 174.600 0.460 0.000 1.333 145 S CA -0.153 58.123 58.200 0.126 0.000 1.052 145 S CB 1.148 64.095 63.200 -0.422 0.000 0.884 145 S HN 0.790 nan 8.310 nan 0.000 0.506 146 S N 2.386 118.456 115.700 0.616 0.000 2.423 146 S HA 0.015 4.485 4.470 0.000 0.000 0.231 146 S C 0.727 175.620 174.600 0.489 0.000 1.014 146 S CA 0.118 58.560 58.200 0.404 0.000 0.965 146 S CB -0.353 62.892 63.200 0.075 0.000 0.785 146 S HN 0.749 nan 8.310 nan 0.000 0.495 147 R N -0.463 120.297 120.500 0.433 0.000 2.867 147 R HA 0.614 4.955 4.340 0.000 0.000 0.268 147 R C -1.137 175.182 176.300 0.031 0.000 1.014 147 R CA -0.723 55.529 56.100 0.254 0.000 0.946 147 R CB 1.445 31.821 30.300 0.126 0.000 1.208 147 R HN 0.302 nan 8.270 nan 0.000 0.477 148 M N 1.280 120.719 119.600 -0.268 0.000 2.456 148 M HA 0.412 4.892 4.480 0.000 0.000 0.324 148 M C -0.914 175.101 176.300 -0.476 0.000 1.124 148 M CA -0.960 54.059 55.300 -0.469 0.000 0.959 148 M CB 2.336 34.488 32.600 -0.748 0.000 1.692 148 M HN 0.459 nan 8.290 nan 0.000 0.444 149 V N 3.315 122.906 119.914 -0.539 0.000 2.638 149 V HA 0.645 4.766 4.120 0.000 0.000 0.306 149 V C -1.156 174.620 176.094 -0.529 0.000 1.052 149 V CA -0.599 61.346 62.300 -0.591 0.000 0.885 149 V CB 1.748 33.131 31.823 -0.735 0.000 0.999 149 V HN 0.826 nan 8.190 nan 0.000 0.424 150 I N 6.049 126.259 120.570 -0.601 0.000 2.321 150 I HA 0.784 4.954 4.170 0.000 0.000 0.291 150 I C 0.298 176.212 176.117 -0.337 0.000 0.998 150 I CA 0.138 61.132 61.300 -0.511 0.000 1.227 150 I CB 1.626 39.141 38.000 -0.807 0.000 1.368 150 I HN 1.076 nan 8.210 nan 0.000 0.466 151 S N 3.010 118.589 115.700 -0.202 0.000 2.636 151 S HA 0.356 4.826 4.470 0.000 0.000 0.268 151 S C -1.465 173.157 174.600 0.035 0.000 1.159 151 S CA -1.201 56.927 58.200 -0.120 0.000 0.815 151 S CB 1.515 64.520 63.200 -0.324 0.000 1.130 151 S HN 0.383 nan 8.310 nan 0.000 0.471 152 D N 1.204 121.673 120.400 0.115 0.000 2.401 152 D HA 0.477 5.117 4.640 0.000 0.000 0.254 152 D C -1.033 175.407 176.300 0.233 0.000 1.192 152 D CA 0.601 54.684 54.000 0.138 0.000 0.885 152 D CB 0.123 40.984 40.800 0.101 0.000 1.147 152 D HN 0.428 nan 8.370 nan 0.000 0.478 153 F N 1.647 121.612 119.950 0.026 0.000 2.518 153 F HA 0.200 4.728 4.527 0.000 0.000 0.323 153 F C 0.327 176.128 175.800 0.002 0.000 1.129 153 F CA -1.074 56.937 58.000 0.018 0.000 0.920 153 F CB 0.947 39.957 39.000 0.017 0.000 1.160 153 F HN 0.369 nan 8.300 nan 0.000 0.440 154 E N 4.221 123.963 120.200 -0.762 0.000 2.199 154 E HA -0.223 4.127 4.350 0.000 0.000 0.208 154 E C 0.903 177.315 176.600 -0.314 0.000 1.310 154 E CA 0.924 56.925 56.400 -0.665 0.000 0.709 154 E CB -1.332 27.744 29.700 -1.040 0.000 1.127 154 E HN 1.297 nan 8.360 nan 0.000 0.354 155 G N -1.287 107.411 108.800 -0.170 0.000 2.198 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 155 G C 0.009 174.877 174.900 -0.053 0.000 1.042 155 G CA 0.852 45.899 45.100 -0.088 0.000 0.791 155 G HN 0.858 nan 8.290 nan 0.000 0.502 156 K N -0.630 119.751 120.400 -0.031 0.000 2.561 156 K HA 0.790 5.110 4.320 0.000 0.000 0.254 156 K C -3.298 173.325 176.600 0.038 0.000 0.942 156 K CA -1.012 55.276 56.287 0.002 0.000 0.818 156 K CB 1.490 33.976 32.500 -0.024 0.000 1.306 156 K HN 0.078 nan 8.250 nan 0.000 0.435 157 P HA 0.162 nan 4.420 nan 0.000 0.263 157 P C -0.498 176.814 177.300 0.019 0.000 1.276 157 P CA 0.296 63.423 63.100 0.045 0.000 0.986 157 P CB 0.115 31.856 31.700 0.069 0.000 1.105 158 T N 4.327 118.899 114.554 0.029 0.000 2.837 158 T HA 0.409 4.759 4.350 0.000 0.000 0.285 158 T C -0.037 174.621 174.700 -0.070 0.000 0.984 158 T CA -0.471 61.633 62.100 0.006 0.000 1.049 158 T CB 0.695 69.630 68.868 0.111 0.000 0.947 158 T HN 0.128 nan 8.240 nan 0.000 0.472 159 L N 5.710 126.887 121.223 -0.077 0.000 2.275 159 L HA 0.721 5.061 4.340 0.000 0.000 0.288 159 L C -0.456 176.334 176.870 -0.133 0.000 1.046 159 L CA -0.112 54.628 54.840 -0.166 0.000 0.805 159 L CB 0.200 42.161 42.059 -0.162 0.000 1.193 159 L HN 0.747 nan 8.230 nan 0.000 0.426 160 M N 4.499 123.986 119.600 -0.189 0.000 2.618 160 M HA 0.800 5.280 4.480 0.000 0.000 0.281 160 M C -1.285 174.974 176.300 -0.067 0.000 1.267 160 M CA -0.862 54.368 55.300 -0.116 0.000 0.845 160 M CB 2.431 34.989 32.600 -0.069 0.000 1.732 160 M HN 0.661 nan 8.290 nan 0.000 0.461 161 M N 0.614 120.198 119.600 -0.027 0.000 2.622 161 M HA 0.817 5.297 4.480 0.000 0.000 0.276 161 M C -1.416 174.778 176.300 -0.176 0.000 1.265 161 M CA -0.514 54.781 55.300 -0.009 0.000 0.850 161 M CB 2.201 34.706 32.600 -0.159 0.000 1.720 161 M HN 0.831 nan 8.290 nan 0.000 0.465 162 R N 1.060 121.325 120.500 -0.391 0.000 2.771 162 R HA 0.969 5.310 4.340 0.000 0.000 0.274 162 R C -1.871 174.336 176.300 -0.155 0.000 0.987 162 R CA -1.009 54.852 56.100 -0.397 0.000 0.908 162 R CB 1.593 31.522 30.300 -0.617 0.000 1.213 162 R HN 0.908 nan 8.270 nan 0.000 0.468 163 L N -0.449 120.745 121.223 -0.049 0.000 2.350 163 L HA 0.994 5.334 4.340 0.000 0.000 0.260 163 L C -0.825 176.149 176.870 0.173 0.000 1.015 163 L CA -1.133 53.693 54.840 -0.023 0.000 0.821 163 L CB 2.323 44.096 42.059 -0.477 0.000 1.370 163 L HN 0.905 nan 8.230 nan 0.000 0.416 164 A N 0.831 123.610 122.820 -0.069 0.000 2.475 164 A HA 0.688 5.009 4.320 0.000 0.000 0.301 164 A C -1.298 176.105 177.584 -0.303 0.000 1.059 164 A CA -0.565 51.414 52.037 -0.097 0.000 0.710 164 A CB 1.576 20.180 19.000 -0.660 0.000 1.288 164 A HN 0.700 nan 8.150 nan 0.000 0.408 165 N N 1.742 120.088 118.700 -0.591 0.000 2.406 165 N HA 0.263 5.004 4.740 0.000 0.000 0.251 165 N C 0.473 175.761 175.510 -0.371 0.000 1.069 165 N CA -0.326 52.336 53.050 -0.646 0.000 0.947 165 N CB 0.421 38.347 38.487 -0.936 0.000 1.111 165 N HN 0.569 nan 8.380 nan 0.000 0.497 166 L N 2.138 123.203 121.223 -0.263 0.000 2.395 166 L HA 0.081 4.421 4.340 0.000 0.000 0.218 166 L C 1.006 177.800 176.870 -0.127 0.000 1.130 166 L CA 0.702 55.429 54.840 -0.188 0.000 0.826 166 L CB -0.060 41.915 42.059 -0.141 0.000 0.941 166 L HN 0.378 nan 8.230 nan 0.000 0.451 167 R N -1.116 119.324 120.500 -0.099 0.000 2.782 167 R HA 0.331 4.671 4.340 0.000 0.000 0.258 167 R C 0.904 177.159 176.300 -0.075 0.000 1.055 167 R CA -0.795 55.273 56.100 -0.054 0.000 1.065 167 R CB 1.053 31.368 30.300 0.025 0.000 1.172 167 R HN -0.207 nan 8.270 nan 0.000 0.510 168 I N 0.625 121.161 120.570 -0.057 0.000 2.233 168 I HA -0.119 4.051 4.170 0.000 0.000 0.243 168 I C 0.227 176.311 176.117 -0.055 0.000 1.093 168 I CA 1.149 62.414 61.300 -0.059 0.000 1.380 168 I CB -0.372 37.598 38.000 -0.049 0.000 1.067 168 I HN 0.488 nan 8.210 nan 0.000 0.413 169 E N 1.464 121.650 120.200 -0.023 0.000 2.413 169 E HA 0.362 4.712 4.350 0.000 0.000 0.263 169 E C 0.072 176.631 176.600 -0.068 0.000 1.015 169 E CA 0.114 56.512 56.400 -0.003 0.000 0.916 169 E CB 0.269 30.003 29.700 0.055 0.000 0.947 169 E HN 0.314 nan 8.360 nan 0.000 0.440 170 A N 3.161 125.918 122.820 -0.105 0.000 2.302 170 A HA 0.504 4.824 4.320 0.000 0.000 0.285 170 A C -0.203 177.222 177.584 -0.264 0.000 1.105 170 A CA -0.601 51.332 52.037 -0.173 0.000 0.816 170 A CB 0.373 19.325 19.000 -0.079 0.000 1.067 170 A HN 0.609 nan 8.150 nan 0.000 0.489 171 I N 2.193 122.614 120.570 -0.248 0.000 2.385 171 I HA 0.387 4.557 4.170 0.000 0.000 0.294 171 I C -0.039 176.138 176.117 0.100 0.000 0.988 171 I CA -0.250 60.997 61.300 -0.087 0.000 1.265 171 I CB 1.162 39.237 38.000 0.125 0.000 1.388 171 I HN 0.662 nan 8.210 nan 0.000 0.480 172 I N 2.112 122.769 120.570 0.144 0.000 2.646 172 I HA 0.493 4.663 4.170 0.000 0.000 0.299 172 I C -0.180 176.013 176.117 0.127 0.000 1.036 172 I CA -0.640 60.739 61.300 0.131 0.000 1.074 172 I CB 1.880 39.952 38.000 0.120 0.000 1.258 172 I HN 0.501 nan 8.210 nan 0.000 0.430 173 E N 2.083 122.329 120.200 0.077 0.000 2.228 173 E HA -0.226 4.125 4.350 0.000 0.000 0.213 173 E C -0.160 176.482 176.600 0.069 0.000 1.282 173 E CA 0.913 57.346 56.400 0.055 0.000 0.707 173 E CB -1.247 28.474 29.700 0.035 0.000 1.150 173 E HN 0.837 nan 8.360 nan 0.000 0.362 174 A N 1.852 124.736 122.820 0.106 0.000 2.354 174 A HA 0.481 4.802 4.320 0.000 0.000 0.269 174 A C 0.309 177.976 177.584 0.139 0.000 1.109 174 A CA -0.048 52.042 52.037 0.089 0.000 0.800 174 A CB 0.645 19.863 19.000 0.364 0.000 1.045 174 A HN 0.266 nan 8.150 nan 0.000 0.489 175 D N 0.055 120.460 120.400 0.009 0.000 2.756 175 D HA 0.554 5.194 4.640 0.000 0.000 0.226 175 D C -1.113 175.188 176.300 0.003 0.000 1.186 175 D CA -0.510 53.558 54.000 0.113 0.000 0.845 175 D CB 1.234 42.077 40.800 0.071 0.000 1.610 175 D HN 0.283 nan 8.370 nan 0.000 0.465 176 V N 0.755 120.643 119.914 -0.043 0.000 2.823 176 V HA 0.461 4.582 4.120 0.000 0.000 0.312 176 V C -0.714 175.297 176.094 -0.138 0.000 1.072 176 V CA -0.703 61.548 62.300 -0.082 0.000 0.937 176 V CB 2.135 33.747 31.823 -0.353 0.000 1.013 176 V HN 0.625 nan 8.190 nan 0.000 0.430 177 H N 3.776 122.861 119.070 0.024 0.000 2.658 177 H HA 0.521 5.077 4.556 0.000 0.000 0.337 177 H C -1.053 174.292 175.328 0.030 0.000 1.009 177 H CA -0.409 55.654 56.048 0.025 0.000 1.231 177 H CB 2.099 31.886 29.762 0.041 0.000 1.508 177 H HN 0.419 nan 8.280 nan 0.000 0.517 178 L N 3.570 124.847 121.223 0.091 0.000 2.312 178 L HA 0.411 4.751 4.340 0.000 0.000 0.281 178 L C -0.182 176.711 176.870 0.039 0.000 1.070 178 L CA -0.760 54.127 54.840 0.078 0.000 0.805 178 L CB 1.340 43.418 42.059 0.031 0.000 1.174 178 L HN 0.239 nan 8.230 nan 0.000 0.434 179 V N 4.149 124.073 119.914 0.017 0.000 2.610 179 V HA 0.222 4.342 4.120 0.000 0.000 0.298 179 V C -0.419 175.546 176.094 -0.216 0.000 1.067 179 V CA -0.528 61.671 62.300 -0.168 0.000 0.894 179 V CB 2.028 33.655 31.823 -0.327 0.000 1.015 179 V HN 0.466 nan 8.190 nan 0.000 0.432 180 L N 6.501 127.558 121.223 -0.277 0.000 2.397 180 L HA 0.641 4.982 4.340 0.000 0.000 0.271 180 L C -0.140 176.527 176.870 -0.337 0.000 1.148 180 L CA 0.485 55.054 54.840 -0.452 0.000 0.825 180 L CB 1.534 43.377 42.059 -0.361 0.000 1.117 180 L HN 0.442 nan 8.230 nan 0.000 0.456 181 V N 5.789 125.504 119.914 -0.332 0.000 2.383 181 V HA 0.438 4.558 4.120 0.000 0.000 0.261 181 V C 0.367 176.405 176.094 -0.093 0.000 0.987 181 V CA -0.617 61.606 62.300 -0.128 0.000 0.853 181 V CB 0.256 32.053 31.823 -0.043 0.000 1.095 181 V HN 0.745 nan 8.190 nan 0.000 0.461 182 R N 0.993 121.463 120.500 -0.049 0.000 2.582 182 R HA 0.485 4.825 4.340 0.000 0.000 0.271 182 R C 0.417 176.743 176.300 0.043 0.000 1.078 182 R CA -0.093 56.007 56.100 -0.001 0.000 1.127 182 R CB 1.369 31.685 30.300 0.025 0.000 1.038 182 R HN 0.562 nan 8.270 nan 0.000 0.500 183 S N 1.366 117.098 115.700 0.054 0.000 2.525 183 S HA 0.192 4.662 4.470 0.000 0.000 0.278 183 S C -1.055 173.576 174.600 0.052 0.000 1.234 183 S CA -0.584 57.647 58.200 0.051 0.000 1.058 183 S CB 0.473 63.703 63.200 0.050 0.000 0.983 183 S HN 0.617 nan 8.310 nan 0.000 0.495 184 E N 1.877 122.104 120.200 0.045 0.000 2.522 184 E HA 0.604 4.954 4.350 0.000 0.000 0.315 184 E C -1.164 175.457 176.600 0.035 0.000 0.917 184 E CA -0.992 55.435 56.400 0.046 0.000 0.796 184 E CB 0.119 29.857 29.700 0.063 0.000 1.323 184 E HN 0.599 nan 8.360 nan 0.000 0.397 193 R N 0.683 121.195 120.500 0.020 0.000 2.522 193 R HA 0.868 5.208 4.340 0.000 0.000 0.283 193 R C -0.479 175.848 176.300 0.045 0.000 1.074 193 R CA -0.025 56.096 56.100 0.035 0.000 0.925 193 R CB 0.124 30.442 30.300 0.030 0.000 1.205 193 R HN 2.007 nan 8.270 nan 0.000 0.436 194 R N 1.134 121.672 120.500 0.063 0.000 2.368 194 R HA 0.852 5.192 4.340 0.000 0.000 0.302 194 R C -0.903 175.435 176.300 0.063 0.000 1.002 194 R CA -0.511 55.608 56.100 0.031 0.000 0.929 194 R CB 0.869 31.231 30.300 0.103 0.000 1.073 194 R HN 1.028 nan 8.270 nan 0.000 0.464 195 F N 2.759 122.583 119.950 -0.210 0.000 2.359 195 F HA 0.375 4.902 4.527 0.000 0.000 0.370 195 F C -0.461 175.206 175.800 -0.221 0.000 1.077 195 F CA -0.512 57.397 58.000 -0.151 0.000 1.136 195 F CB 0.936 39.867 39.000 -0.115 0.000 1.387 195 F HN 0.762 nan 8.300 nan 0.000 0.468 196 H N 2.848 121.793 119.070 -0.209 0.000 2.519 196 H HA 0.182 4.739 4.556 0.000 0.000 0.316 196 H C -0.616 174.580 175.328 -0.220 0.000 1.065 196 H CA -0.620 55.343 56.048 -0.143 0.000 1.264 196 H CB 0.900 30.602 29.762 -0.099 0.000 1.413 196 H HN 0.334 nan 8.280 nan 0.000 0.465 197 D N 4.039 124.429 120.400 -0.017 0.000 2.336 197 D HA 0.070 4.710 4.640 0.000 0.000 0.249 197 D C -0.288 176.031 176.300 0.031 0.000 1.213 197 D CA -0.223 53.777 54.000 -0.001 0.000 0.870 197 D CB 0.512 41.364 40.800 0.086 0.000 1.076 197 D HN 0.449 nan 8.370 nan 0.000 0.483 198 L N 3.142 124.344 121.223 -0.035 0.000 2.367 198 L HA 0.170 4.510 4.340 0.000 0.000 0.275 198 L C 0.896 177.797 176.870 0.052 0.000 1.129 198 L CA -0.333 54.431 54.840 -0.126 0.000 0.839 198 L CB 0.666 42.485 42.059 -0.400 0.000 1.133 198 L HN 0.224 nan 8.230 nan 0.000 0.453 199 T N 4.598 119.287 114.554 0.224 0.000 2.814 199 T HA 0.412 4.763 4.350 0.000 0.000 0.297 199 T C 0.156 175.006 174.700 0.251 0.000 0.956 199 T CA -0.355 61.874 62.100 0.216 0.000 1.123 199 T CB 0.458 69.433 68.868 0.178 0.000 0.902 199 T HN 0.285 nan 8.240 nan 0.000 0.528 200 L N 2.729 124.023 121.223 0.117 0.000 2.334 200 L HA 0.385 4.725 4.340 0.000 0.000 0.272 200 L C 2.174 179.092 176.870 0.080 0.000 1.020 200 L CA -1.004 53.892 54.840 0.093 0.000 0.812 200 L CB 1.412 43.496 42.059 0.041 0.000 1.264 200 L HN 0.807 nan 8.230 nan 0.000 0.439 201 T N -1.099 113.504 114.554 0.083 0.000 2.833 201 T HA -0.181 4.170 4.350 0.000 0.000 0.269 201 T C 0.845 175.610 174.700 0.108 0.000 1.054 201 T CA 0.909 63.066 62.100 0.095 0.000 1.135 201 T CB -0.057 68.885 68.868 0.122 0.000 0.869 201 T HN 0.637 nan 8.240 nan 0.000 0.466 202 R N -0.300 120.289 120.500 0.148 0.000 2.631 202 R HA 0.474 4.815 4.340 0.000 0.000 0.289 202 R C 0.074 176.550 176.300 0.294 0.000 1.303 202 R CA -0.144 56.073 56.100 0.196 0.000 0.989 202 R CB 1.104 31.531 30.300 0.211 0.000 1.208 202 R HN 0.023 nan 8.270 nan 0.000 0.461 203 S N 2.108 117.908 115.700 0.167 0.000 2.527 203 S HA 0.212 4.683 4.470 0.000 0.000 0.222 203 S C 0.331 175.081 174.600 0.251 0.000 0.985 203 S CA 0.420 58.685 58.200 0.108 0.000 0.921 203 S CB 0.048 63.223 63.200 -0.041 0.000 0.772 203 S HN 0.420 nan 8.310 nan 0.000 0.529 204 R N 0.645 121.295 120.500 0.250 0.000 2.673 204 R HA 0.492 4.832 4.340 0.000 0.000 0.281 204 R C -1.480 174.780 176.300 -0.066 0.000 0.991 204 R CA -0.220 55.970 56.100 0.149 0.000 0.896 204 R CB 1.880 32.214 30.300 0.056 0.000 1.201 204 R HN 0.046 nan 8.270 nan 0.000 0.457 205 S N 3.291 118.892 115.700 -0.164 0.000 2.776 205 S HA 0.401 4.872 4.470 0.000 0.000 0.284 205 S C -2.111 172.412 174.600 -0.129 0.000 1.160 205 S CA -1.380 56.601 58.200 -0.365 0.000 1.051 205 S CB 1.392 64.050 63.200 -0.903 0.000 1.037 205 S HN 0.301 nan 8.310 nan 0.000 0.485 206 P HA 0.165 nan 4.420 nan 0.000 0.228 206 P C 0.027 177.323 177.300 -0.006 0.000 1.151 206 P CA 0.649 63.729 63.100 -0.033 0.000 0.770 206 P CB 0.080 31.756 31.700 -0.039 0.000 0.786 207 I N -2.236 118.324 120.570 -0.016 0.000 2.785 207 I HA 0.398 4.569 4.170 0.000 0.000 0.293 207 I C -2.024 174.154 176.117 0.101 0.000 1.446 207 I CA -1.291 60.033 61.300 0.041 0.000 1.028 207 I CB 1.899 39.907 38.000 0.013 0.000 1.349 207 I HN -0.396 nan 8.210 nan 0.000 0.438 208 F N 6.747 126.685 119.950 -0.021 0.000 2.716 208 F HA 0.462 4.989 4.527 0.000 0.000 0.354 208 F C -0.039 175.760 175.800 -0.000 0.000 1.168 208 F CA -0.759 57.246 58.000 0.008 0.000 1.045 208 F CB 1.471 40.572 39.000 0.170 0.000 1.311 208 F HN 0.407 nan 8.300 nan 0.000 0.477 209 S N 3.625 119.258 115.700 -0.112 0.000 2.549 209 S HA 0.301 4.771 4.470 0.000 0.000 0.225 209 S C 0.675 175.113 174.600 -0.269 0.000 1.039 209 S CA 0.071 58.117 58.200 -0.257 0.000 0.942 209 S CB 0.447 63.582 63.200 -0.108 0.000 0.881 209 S HN 0.532 nan 8.310 nan 0.000 0.503 210 L N 0.165 121.327 121.223 -0.103 0.000 3.701 210 L HA 0.538 4.879 4.340 0.000 0.000 0.182 210 L C 0.484 177.436 176.870 0.137 0.000 1.227 210 L CA -0.022 54.824 54.840 0.009 0.000 0.926 210 L CB -0.127 42.068 42.059 0.226 0.000 1.561 210 L HN 0.226 nan 8.230 nan 0.000 0.672 211 S N -1.063 114.875 115.700 0.396 0.000 2.536 211 S HA 0.531 5.002 4.470 0.000 0.000 0.287 211 S C -2.394 172.500 174.600 0.491 0.000 1.101 211 S CA -0.415 58.048 58.200 0.439 0.000 0.950 211 S CB 1.519 64.833 63.200 0.190 0.000 1.056 211 S HN 0.239 nan 8.310 nan 0.000 0.481 212 W N 3.935 125.286 121.300 0.085 0.000 2.715 212 W HA 0.515 5.175 4.660 0.000 0.000 0.331 212 W C -1.323 175.107 176.519 -0.149 0.000 1.031 212 W CA -0.812 56.442 57.345 -0.153 0.000 1.237 212 W CB 1.272 30.378 29.460 -0.589 0.000 1.378 212 W HN 0.549 nan 8.180 nan 0.000 0.454 213 T N 5.625 120.375 114.554 0.326 0.000 2.832 213 T HA 0.319 4.669 4.350 0.000 0.000 0.313 213 T C -0.140 174.544 174.700 -0.026 0.000 1.035 213 T CA -0.287 61.823 62.100 0.017 0.000 0.950 213 T CB 0.492 69.358 68.868 -0.003 0.000 0.984 213 T HN 0.134 nan 8.240 nan 0.000 0.486 214 V N 6.333 126.057 119.914 -0.317 0.000 2.583 214 V HA 0.479 4.599 4.120 0.000 0.000 0.287 214 V C 0.306 176.314 176.094 -0.145 0.000 1.051 214 V CA -0.326 61.777 62.300 -0.328 0.000 1.010 214 V CB 0.463 31.955 31.823 -0.551 0.000 0.988 214 V HN 0.846 nan 8.190 nan 0.000 0.478 215 M N 3.871 123.431 119.600 -0.067 0.000 2.324 215 M HA 0.500 4.980 4.480 0.000 0.000 0.288 215 M C -1.075 175.249 176.300 0.040 0.000 1.097 215 M CA -0.730 54.545 55.300 -0.041 0.000 0.928 215 M CB 1.929 34.464 32.600 -0.108 0.000 1.648 215 M HN 0.692 nan 8.290 nan 0.000 0.460 216 H N 3.824 122.866 119.070 -0.046 0.000 2.661 216 H HA 0.496 5.053 4.556 0.000 0.000 0.290 216 H C -2.651 172.677 175.328 0.001 0.000 1.082 216 H CA -1.415 54.625 56.048 -0.014 0.000 1.234 216 H CB 1.236 30.991 29.762 -0.011 0.000 1.387 216 H HN 0.347 nan 8.280 nan 0.000 0.476 217 P HA 0.002 nan 4.420 nan 0.000 0.267 217 P C -0.176 176.832 177.300 -0.487 0.000 1.209 217 P CA 0.269 63.215 63.100 -0.256 0.000 0.763 217 P CB 0.896 32.517 31.700 -0.131 0.000 0.816 218 I N 4.270 124.699 120.570 -0.235 0.000 2.363 218 I HA 0.165 4.336 4.170 0.000 0.000 0.292 218 I C 0.930 176.997 176.117 -0.083 0.000 1.075 218 I CA 0.142 61.379 61.300 -0.105 0.000 1.333 218 I CB 0.198 38.255 38.000 0.095 0.000 1.415 218 I HN 0.413 nan 8.210 nan 0.000 0.502 219 D N 4.456 124.697 120.400 -0.264 0.000 2.732 219 D HA 0.138 4.778 4.640 0.000 0.000 0.292 219 D C 0.862 176.465 176.300 -1.163 0.000 1.135 219 D CA -0.603 53.048 54.000 -0.580 0.000 1.071 219 D CB 0.405 40.865 40.800 -0.566 0.000 1.457 219 D HN 0.525 nan 8.370 nan 0.000 0.547 220 H N -1.154 117.187 119.070 -1.215 0.000 2.543 220 H HA -0.032 4.524 4.556 0.000 0.000 0.286 220 H C 0.463 175.337 175.328 -0.756 0.000 1.037 220 H CA 1.248 56.447 56.048 -1.414 0.000 1.250 220 H CB -0.414 28.870 29.762 -0.797 0.000 1.373 220 H HN 0.517 nan 8.280 nan 0.000 0.580 221 H N 0.377 119.248 119.070 -0.333 0.000 2.582 221 H HA 0.110 4.667 4.556 0.000 0.000 0.269 221 H C 1.045 176.365 175.328 -0.013 0.000 0.962 221 H CA 0.267 56.261 56.048 -0.090 0.000 1.230 221 H CB 0.528 30.253 29.762 -0.062 0.000 1.445 221 H HN 0.128 nan 8.280 nan 0.000 0.528 222 S N 1.779 117.516 115.700 0.062 0.000 2.593 222 S HA -0.055 4.416 4.470 0.000 0.000 0.300 222 S C -1.459 173.251 174.600 0.185 0.000 1.267 222 S CA -1.156 57.179 58.200 0.225 0.000 1.065 222 S CB 0.653 64.027 63.200 0.290 0.000 0.807 222 S HN 0.085 nan 8.310 nan 0.000 0.499 223 P HA -0.077 nan 4.420 nan 0.000 0.215 223 P C 1.133 178.463 177.300 0.049 0.000 1.157 223 P CA 1.209 64.263 63.100 -0.077 0.000 0.863 223 P CB -0.212 31.252 31.700 -0.393 0.000 0.787 224 I N -5.020 115.622 120.570 0.120 0.000 3.620 224 I HA 0.059 4.229 4.170 0.000 0.000 0.305 224 I C 0.286 176.543 176.117 0.233 0.000 1.243 224 I CA -0.352 61.055 61.300 0.179 0.000 1.196 224 I CB -1.304 36.835 38.000 0.232 0.000 1.004 224 I HN -0.186 nan 8.210 nan 0.000 0.487 225 Y N 2.934 123.290 120.300 0.093 0.000 2.442 225 Y HA 0.411 4.962 4.550 0.000 0.000 0.330 225 Y C 1.464 177.407 175.900 0.072 0.000 1.129 225 Y CA 0.425 58.571 58.100 0.076 0.000 1.365 225 Y CB 0.740 39.233 38.460 0.055 0.000 1.233 225 Y HN 0.443 nan 8.280 nan 0.000 0.529 226 G N 3.840 112.358 108.800 -0.469 0.000 2.322 226 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 226 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 226 G C 0.397 175.237 174.900 -0.100 0.000 0.992 226 G CA 0.566 45.439 45.100 -0.378 0.000 0.624 226 G HN 0.703 nan 8.290 nan 0.000 0.543 227 E N 1.359 121.566 120.200 0.012 0.000 2.436 227 E HA 0.495 4.846 4.350 0.000 0.000 0.262 227 E C 1.058 177.752 176.600 0.156 0.000 1.063 227 E CA 1.054 57.512 56.400 0.096 0.000 0.944 227 E CB 0.439 30.239 29.700 0.167 0.000 0.950 227 E HN 0.724 nan 8.360 nan 0.000 0.444 228 T N -0.495 114.117 114.554 0.096 0.000 2.804 228 T HA 0.278 4.628 4.350 0.000 0.000 0.290 228 T C 0.687 175.331 174.700 -0.094 0.000 1.099 228 T CA -0.223 61.833 62.100 -0.074 0.000 1.011 228 T CB 1.097 69.819 68.868 -0.244 0.000 1.291 228 T HN 0.394 nan 8.240 nan 0.000 0.523 229 D N 0.395 120.466 120.400 -0.548 0.000 2.106 229 D HA -0.130 4.510 4.640 0.000 0.000 0.191 229 D C 2.374 178.620 176.300 -0.090 0.000 0.997 229 D CA 2.876 56.725 54.000 -0.253 0.000 0.834 229 D CB -0.418 40.013 40.800 -0.614 0.000 0.956 229 D HN 0.826 nan 8.370 nan 0.000 0.448 230 E N -0.633 119.475 120.200 -0.154 0.000 2.160 230 E HA -0.190 4.160 4.350 0.000 0.000 0.195 230 E C 2.121 178.702 176.600 -0.032 0.000 0.991 230 E CA 2.112 58.462 56.400 -0.083 0.000 0.810 230 E CB -1.744 27.899 29.700 -0.095 0.000 0.742 230 E HN 0.608 nan 8.360 nan 0.000 0.466 231 T N -1.670 112.871 114.554 -0.021 0.000 3.023 231 T HA 0.113 4.464 4.350 0.000 0.000 0.266 231 T C 2.139 176.872 174.700 0.055 0.000 1.093 231 T CA 0.952 63.061 62.100 0.016 0.000 1.129 231 T CB -0.195 68.681 68.868 0.014 0.000 0.899 231 T HN 0.358 nan 8.240 nan 0.000 0.491 232 L N -0.089 121.190 121.223 0.094 0.000 2.095 232 L HA 0.157 4.497 4.340 0.000 0.000 0.204 232 L C 3.337 180.247 176.870 0.066 0.000 1.080 232 L CA 0.938 55.858 54.840 0.133 0.000 0.759 232 L CB -0.396 41.819 42.059 0.260 0.000 0.914 232 L HN 0.138 nan 8.230 nan 0.000 0.439 233 R N -0.010 120.506 120.500 0.027 0.000 2.092 233 R HA -0.115 4.226 4.340 0.000 0.000 0.231 233 R C 2.011 178.300 176.300 -0.018 0.000 1.119 233 R CA 1.125 57.189 56.100 -0.061 0.000 0.970 233 R CB -0.364 29.901 30.300 -0.058 0.000 0.864 233 R HN 0.393 nan 8.270 nan 0.000 0.440 234 N N 0.451 119.167 118.700 0.027 0.000 2.142 234 N HA -0.111 4.629 4.740 0.000 0.000 0.186 234 N C 1.681 177.242 175.510 0.085 0.000 1.023 234 N CA 1.779 54.862 53.050 0.056 0.000 0.852 234 N CB -0.226 38.281 38.487 0.034 0.000 0.998 234 N HN 0.195 nan 8.380 nan 0.000 0.424 235 S N -0.525 115.220 115.700 0.075 0.000 2.555 235 S HA -0.078 4.392 4.470 0.000 0.000 0.230 235 S C 0.508 175.193 174.600 0.141 0.000 0.978 235 S CA 0.121 58.372 58.200 0.085 0.000 0.934 235 S CB -0.464 62.771 63.200 0.059 0.000 0.766 235 S HN 0.369 nan 8.310 nan 0.000 0.533 236 H N 2.278 121.368 119.070 0.033 0.000 2.626 236 H HA -0.143 4.413 4.556 0.000 0.000 0.317 236 H C -0.446 174.893 175.328 0.020 0.000 1.140 236 H CA 0.831 56.899 56.048 0.034 0.000 1.134 236 H CB -1.727 28.049 29.762 0.024 0.000 1.486 236 H HN 0.740 nan 8.280 nan 0.000 0.417 237 S N 0.525 116.257 115.700 0.052 0.000 2.564 237 S HA 0.492 4.962 4.470 0.000 0.000 0.278 237 S C 0.357 174.930 174.600 -0.045 0.000 1.333 237 S CA -0.588 57.587 58.200 -0.041 0.000 1.048 237 S CB 2.491 65.627 63.200 -0.107 0.000 0.900 237 S HN 0.432 nan 8.310 nan 0.000 0.505 238 E N 0.273 120.379 120.200 -0.157 0.000 2.369 238 E HA 0.596 4.946 4.350 0.000 0.000 0.270 238 E C -1.533 174.904 176.600 -0.271 0.000 0.909 238 E CA -0.684 55.695 56.400 -0.035 0.000 0.775 238 E CB 1.448 31.177 29.700 0.048 0.000 1.270 238 E HN 0.561 nan 8.360 nan 0.000 0.445 239 F N 1.202 121.198 119.950 0.076 0.000 2.520 239 F HA 0.463 4.990 4.527 0.000 0.000 0.322 239 F C -0.633 175.232 175.800 0.107 0.000 1.103 239 F CA -0.966 57.078 58.000 0.073 0.000 0.926 239 F CB 1.283 40.332 39.000 0.082 0.000 1.154 239 F HN 0.188 nan 8.300 nan 0.000 0.453 240 L N 3.676 125.020 121.223 0.201 0.000 2.365 240 L HA 0.852 5.193 4.340 0.000 0.000 0.273 240 L C -1.343 175.630 176.870 0.172 0.000 1.000 240 L CA -0.791 54.128 54.840 0.133 0.000 0.819 240 L CB 1.954 44.043 42.059 0.050 0.000 1.284 240 L HN 0.362 nan 8.230 nan 0.000 0.418 241 V N 5.887 125.912 119.914 0.185 0.000 2.409 241 V HA 0.482 4.602 4.120 0.000 0.000 0.291 241 V C -0.284 175.975 176.094 0.274 0.000 1.020 241 V CA -0.572 61.887 62.300 0.265 0.000 0.848 241 V CB 1.343 33.423 31.823 0.427 0.000 0.990 241 V HN 0.593 nan 8.190 nan 0.000 0.430 242 L N 5.494 126.893 121.223 0.294 0.000 2.298 242 L HA 0.581 4.921 4.340 0.000 0.000 0.284 242 L C -0.744 176.359 176.870 0.388 0.000 1.013 242 L CA -0.200 54.823 54.840 0.305 0.000 0.824 242 L CB 1.294 43.470 42.059 0.195 0.000 1.221 242 L HN 0.586 nan 8.230 nan 0.000 0.418 243 F N 3.137 123.283 119.950 0.327 0.000 2.450 243 F HA 0.749 5.277 4.527 0.000 0.000 0.332 243 F C 0.024 175.991 175.800 0.279 0.000 1.093 243 F CA -0.109 58.054 58.000 0.272 0.000 1.003 243 F CB 1.778 40.934 39.000 0.260 0.000 1.151 243 F HN 0.514 nan 8.300 nan 0.000 0.474 244 T N 1.908 116.041 114.554 -0.701 0.000 2.894 244 T HA 0.886 5.236 4.350 0.000 0.000 0.309 244 T C -0.583 173.741 174.700 -0.628 0.000 1.208 244 T CA -0.545 61.311 62.100 -0.406 0.000 1.016 244 T CB 1.357 70.190 68.868 -0.059 0.000 1.192 244 T HN 1.127 nan 8.240 nan 0.000 0.491 245 G N 0.048 108.732 108.800 -0.193 0.000 2.430 245 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 245 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 245 G C -2.098 172.909 174.900 0.178 0.000 1.330 245 G CA -0.900 44.195 45.100 -0.010 0.000 0.813 245 G HN 1.166 nan 8.290 nan 0.000 0.487 246 H N -0.082 119.054 119.070 0.109 0.000 2.718 246 H HA 0.514 5.070 4.556 0.000 0.000 0.295 246 H C -0.437 174.998 175.328 0.179 0.000 1.051 246 H CA -0.629 55.506 56.048 0.145 0.000 1.260 246 H CB 0.395 30.220 29.762 0.106 0.000 1.403 246 H HN 0.468 nan 8.280 nan 0.000 0.488 247 H N 4.090 123.112 119.070 -0.080 0.000 2.929 247 H HA -0.019 4.537 4.556 0.000 0.000 0.317 247 H C 0.903 176.168 175.328 -0.105 0.000 1.031 247 H CA 0.725 56.787 56.048 0.024 0.000 1.466 247 H CB 0.788 30.708 29.762 0.263 0.000 1.482 247 H HN 0.920 nan 8.280 nan 0.000 0.561 248 E N 3.395 123.692 120.200 0.162 0.000 2.058 248 E HA -0.194 4.156 4.350 0.000 0.000 0.194 248 E C 1.929 178.567 176.600 0.063 0.000 0.997 248 E CA 1.268 57.740 56.400 0.122 0.000 0.801 248 E CB 0.144 29.888 29.700 0.074 0.000 0.746 248 E HN 0.789 nan 8.360 nan 0.000 0.450 249 A N 0.055 122.908 122.820 0.055 0.000 1.986 249 A HA -0.176 4.144 4.320 0.000 0.000 0.220 249 A C 1.630 178.890 177.584 -0.541 0.000 1.171 249 A CA 1.414 53.207 52.037 -0.405 0.000 0.640 249 A CB -0.507 17.973 19.000 -0.868 0.000 0.811 249 A HN 0.281 nan 8.150 nan 0.000 0.451 250 F N -2.062 117.859 119.950 -0.049 0.000 2.706 250 F HA 0.493 5.021 4.527 0.000 0.000 0.308 250 F C 1.414 177.190 175.800 -0.039 0.000 1.095 250 F CA 0.295 58.259 58.000 -0.061 0.000 1.244 250 F CB 0.211 39.151 39.000 -0.101 0.000 1.063 250 F HN 0.221 nan 8.300 nan 0.000 0.582 251 A N 1.387 124.247 122.820 0.066 0.000 2.640 251 A HA -0.248 4.072 4.320 0.000 0.000 0.300 251 A C 0.205 177.813 177.584 0.040 0.000 1.499 251 A CA 1.286 53.359 52.037 0.059 0.000 0.759 251 A CB -1.980 17.112 19.000 0.153 0.000 1.048 251 A HN 0.591 nan 8.150 nan 0.000 0.450 252 Q N -0.705 118.970 119.800 -0.208 0.000 2.527 252 Q HA 0.344 4.684 4.340 0.000 0.000 0.280 252 Q C -1.189 174.778 176.000 -0.054 0.000 0.977 252 Q CA -0.925 54.872 55.803 -0.011 0.000 0.837 252 Q CB 0.985 29.764 28.738 0.068 0.000 1.454 252 Q HN 0.598 nan 8.270 nan 0.000 0.387 253 N N 0.840 119.596 118.700 0.094 0.000 2.529 253 N HA 0.431 5.171 4.740 0.000 0.000 0.278 253 N C -0.600 174.982 175.510 0.120 0.000 1.146 253 N CA 0.165 53.299 53.050 0.140 0.000 0.980 253 N CB 1.588 40.180 38.487 0.175 0.000 1.124 253 N HN 0.423 nan 8.380 nan 0.000 0.458 254 V N -0.848 119.167 119.914 0.169 0.000 3.078 254 V HA 0.674 4.794 4.120 0.000 0.000 0.311 254 V C -0.577 175.673 176.094 0.261 0.000 1.138 254 V CA -0.832 61.566 62.300 0.164 0.000 1.007 254 V CB 2.418 34.360 31.823 0.198 0.000 1.045 254 V HN 0.891 nan 8.190 nan 0.000 0.432 255 H N 1.095 120.296 119.070 0.219 0.000 2.960 255 H HA 0.954 5.510 4.556 0.000 0.000 0.338 255 H C -0.896 174.650 175.328 0.362 0.000 1.261 255 H CA -0.651 55.563 56.048 0.278 0.000 1.136 255 H CB 1.872 31.733 29.762 0.165 0.000 1.875 255 H HN 1.541 nan 8.280 nan 0.000 0.550 256 A N 1.328 124.497 122.820 0.581 0.000 2.594 256 A HA 0.618 4.939 4.320 0.000 0.000 0.296 256 A C -1.204 176.691 177.584 0.518 0.000 1.061 256 A CA -0.945 51.410 52.037 0.530 0.000 0.689 256 A CB 1.878 21.258 19.000 0.633 0.000 1.280 256 A HN 0.729 nan 8.150 nan 0.000 0.406 257 R N 0.129 120.764 120.500 0.226 0.000 2.837 257 R HA 0.821 5.161 4.340 0.000 0.000 0.271 257 R C -1.336 174.653 176.300 -0.518 0.000 0.993 257 R CA -0.845 55.238 56.100 -0.029 0.000 0.931 257 R CB 2.166 32.479 30.300 0.022 0.000 1.206 257 R HN 0.902 nan 8.270 nan 0.000 0.474 258 H N -0.574 118.084 119.070 -0.686 0.000 3.094 258 H HA 0.583 5.139 4.556 0.000 0.000 0.346 258 H C -1.977 173.087 175.328 -0.440 0.000 1.238 258 H CA -0.290 55.296 56.048 -0.771 0.000 1.209 258 H CB 1.973 30.889 29.762 -1.410 0.000 1.911 258 H HN 0.818 nan 8.280 nan 0.000 0.540 259 A N 2.896 125.229 122.820 -0.812 0.000 2.435 259 A HA 0.685 5.005 4.320 0.000 0.000 0.304 259 A C -1.799 175.416 177.584 -0.616 0.000 1.064 259 A CA -0.505 51.265 52.037 -0.445 0.000 0.727 259 A CB 0.941 19.804 19.000 -0.229 0.000 1.284 259 A HN 0.498 nan 8.150 nan 0.000 0.415 260 Y N 0.259 120.582 120.300 0.037 0.000 2.675 260 Y HA 0.745 5.295 4.550 0.000 0.000 0.328 260 Y C 0.885 176.864 175.900 0.133 0.000 1.092 260 Y CA -0.210 57.939 58.100 0.082 0.000 1.190 260 Y CB 2.073 40.591 38.460 0.096 0.000 1.350 260 Y HN 0.854 nan 8.280 nan 0.000 0.525 261 S N -1.940 113.939 115.700 0.300 0.000 2.651 261 S HA 0.298 4.768 4.470 0.000 0.000 0.279 261 S C 0.256 174.983 174.600 0.212 0.000 1.148 261 S CA -0.738 57.601 58.200 0.232 0.000 0.837 261 S CB 0.736 64.013 63.200 0.127 0.000 1.138 261 S HN 0.884 nan 8.310 nan 0.000 0.478 262 C N 0.200 119.612 119.300 0.186 0.000 2.401 262 C HA -0.043 4.417 4.460 0.000 0.000 0.286 262 C C 1.585 176.668 174.990 0.155 0.000 1.332 262 C CA 0.919 60.051 59.018 0.191 0.000 1.795 262 C CB -1.685 26.150 27.740 0.159 0.000 1.922 262 C HN 0.956 nan 8.230 nan 0.000 0.520 263 D N 1.521 121.986 120.400 0.108 0.000 2.336 263 D HA -0.031 4.609 4.640 0.000 0.000 0.228 263 D C 0.888 177.246 176.300 0.096 0.000 1.120 263 D CA 0.270 54.325 54.000 0.092 0.000 0.839 263 D CB -0.761 40.075 40.800 0.060 0.000 0.932 263 D HN 0.832 nan 8.370 nan 0.000 0.509 264 E N 0.569 120.834 120.200 0.109 0.000 2.968 264 E HA 0.240 4.590 4.350 0.000 0.000 0.202 264 E C -0.031 176.585 176.600 0.026 0.000 0.979 264 E CA -0.403 56.063 56.400 0.110 0.000 1.192 264 E CB 0.356 30.176 29.700 0.201 0.000 1.059 264 E HN 0.227 nan 8.360 nan 0.000 0.470 265 I N 1.985 122.541 120.570 -0.025 0.000 2.359 265 I HA 0.288 4.458 4.170 0.000 0.000 0.284 265 I C -0.397 175.627 176.117 -0.155 0.000 1.018 265 I CA -1.171 60.003 61.300 -0.211 0.000 1.173 265 I CB 1.017 38.801 38.000 -0.360 0.000 1.326 265 I HN 0.020 nan 8.210 nan 0.000 0.462 266 I N 5.867 126.315 120.570 -0.204 0.000 2.421 266 I HA 0.020 4.190 4.170 0.000 0.000 0.291 266 I C -0.395 175.593 176.117 -0.215 0.000 1.089 266 I CA 0.215 61.434 61.300 -0.134 0.000 1.354 266 I CB -0.207 37.688 38.000 -0.174 0.000 1.413 266 I HN 0.371 nan 8.210 nan 0.000 0.513 267 W N 6.429 127.626 121.300 -0.171 0.000 2.368 267 W HA 0.448 5.108 4.660 0.000 0.000 0.316 267 W C 1.441 177.838 176.519 -0.202 0.000 1.375 267 W CA 0.520 57.764 57.345 -0.169 0.000 1.261 267 W CB 0.469 29.858 29.460 -0.119 0.000 1.298 267 W HN 0.822 nan 8.180 nan 0.000 0.539 268 G N 2.060 110.803 108.800 -0.094 0.000 2.179 268 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 268 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 268 G C 0.610 175.245 174.900 -0.443 0.000 0.977 268 G CA -0.253 44.722 45.100 -0.209 0.000 0.641 268 G HN 0.979 nan 8.290 nan 0.000 0.533 269 G N -0.653 107.898 108.800 -0.415 0.000 2.544 269 G HA2 0.520 4.481 3.960 0.000 0.000 0.242 269 G HA3 0.520 4.481 3.960 0.000 0.000 0.242 269 G C -0.520 173.991 174.900 -0.648 0.000 1.247 269 G CA -0.049 44.782 45.100 -0.449 0.000 0.840 269 G HN 0.620 nan 8.290 nan 0.000 0.578 270 H N -0.451 118.489 119.070 -0.217 0.000 2.589 270 H HA 0.316 4.872 4.556 0.000 0.000 0.351 270 H C -0.603 174.611 175.328 -0.189 0.000 1.074 270 H CA -0.626 55.307 56.048 -0.191 0.000 1.203 270 H CB 1.663 31.391 29.762 -0.057 0.000 1.558 270 H HN 0.418 nan 8.280 nan 0.000 0.522 271 F N 1.807 121.773 119.950 0.027 0.000 2.518 271 F HA 0.084 4.611 4.527 0.000 0.000 0.359 271 F C 0.478 176.271 175.800 -0.011 0.000 1.118 271 F CA -0.476 57.494 58.000 -0.050 0.000 1.287 271 F CB 0.580 39.500 39.000 -0.133 0.000 1.132 271 F HN 0.195 nan 8.300 nan 0.000 0.587 272 V N 2.476 122.511 119.914 0.201 0.000 2.649 272 V HA -0.020 4.100 4.120 0.000 0.000 0.292 272 V C 0.072 176.214 176.094 0.079 0.000 1.055 272 V CA -0.629 61.740 62.300 0.116 0.000 1.023 272 V CB 1.129 33.007 31.823 0.090 0.000 0.992 272 V HN 0.564 nan 8.190 nan 0.000 0.480 273 D N 2.995 123.442 120.400 0.078 0.000 2.450 273 D HA 0.041 4.681 4.640 0.000 0.000 0.247 273 D C 0.669 176.980 176.300 0.018 0.000 1.162 273 D CA 0.203 54.250 54.000 0.080 0.000 0.879 273 D CB 1.547 42.415 40.800 0.113 0.000 1.163 273 D HN 0.240 nan 8.370 nan 0.000 0.472 274 V N 4.056 123.916 119.914 -0.091 0.000 3.608 274 V HA 0.074 4.194 4.120 0.000 0.000 0.269 274 V C 0.484 176.354 176.094 -0.374 0.000 1.245 274 V CA 0.153 62.302 62.300 -0.251 0.000 1.138 274 V CB -0.750 30.871 31.823 -0.338 0.000 0.841 274 V HN 0.390 nan 8.190 nan 0.000 0.451 275 F N 1.015 120.988 119.950 0.038 0.000 2.350 275 F HA 0.417 4.944 4.527 0.000 0.000 0.365 275 F C 0.905 176.719 175.800 0.023 0.000 1.122 275 F CA -0.285 57.731 58.000 0.026 0.000 1.139 275 F CB 0.631 39.645 39.000 0.023 0.000 1.220 275 F HN -0.137 nan 8.300 nan 0.000 0.499 276 T N 1.454 116.097 114.554 0.149 0.000 2.913 276 T HA 0.287 4.637 4.350 0.000 0.000 0.287 276 T C 0.174 174.937 174.700 0.105 0.000 1.008 276 T CA -0.555 61.606 62.100 0.102 0.000 1.067 276 T CB 1.063 69.966 68.868 0.058 0.000 0.996 276 T HN 0.368 nan 8.240 nan 0.000 0.513 277 T N 3.654 118.253 114.554 0.075 0.000 2.743 277 T HA 0.395 4.745 4.350 0.000 0.000 0.292 277 T C 0.496 175.221 174.700 0.040 0.000 0.972 277 T CA -0.598 61.535 62.100 0.055 0.000 0.967 277 T CB 0.211 69.104 68.868 0.042 0.000 0.926 277 T HN 0.324 nan 8.240 nan 0.000 0.459 278 L N 5.180 126.425 121.223 0.036 0.000 2.483 278 L HA 0.128 4.469 4.340 0.000 0.000 0.275 278 L C -1.015 175.867 176.870 0.021 0.000 1.220 278 L CA -1.659 53.197 54.840 0.027 0.000 0.833 278 L CB 0.546 42.619 42.059 0.023 0.000 1.102 278 L HN 0.416 nan 8.230 nan 0.000 0.490 279 P HA -0.204 nan 4.420 nan 0.000 0.216 279 P C 1.081 178.388 177.300 0.012 0.000 1.153 279 P CA 1.023 64.131 63.100 0.014 0.000 0.858 279 P CB 0.140 31.847 31.700 0.012 0.000 0.789 280 D N -1.214 119.193 120.400 0.011 0.000 2.203 280 D HA -0.175 4.465 4.640 0.000 0.000 0.199 280 D C 1.660 177.965 176.300 0.009 0.000 0.997 280 D CA 2.125 56.130 54.000 0.009 0.000 0.863 280 D CB -0.693 40.113 40.800 0.009 0.000 0.928 280 D HN 0.261 nan 8.370 nan 0.000 0.458 281 G N -0.234 108.573 108.800 0.012 0.000 2.238 281 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 281 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 281 G C 0.323 175.230 174.900 0.011 0.000 0.996 281 G CA 0.216 45.323 45.100 0.010 0.000 0.632 281 G HN 0.636 nan 8.290 nan 0.000 0.503 282 R N 0.756 121.264 120.500 0.013 0.000 2.490 282 R HA 0.641 4.981 4.340 0.000 0.000 0.280 282 R C 0.282 176.597 176.300 0.025 0.000 1.077 282 R CA -0.583 55.525 56.100 0.014 0.000 1.065 282 R CB 1.089 31.396 30.300 0.012 0.000 1.003 282 R HN 0.297 nan 8.270 nan 0.000 0.470 283 R N 1.334 121.850 120.500 0.026 0.000 2.490 283 R HA 0.379 4.719 4.340 0.000 0.000 0.280 283 R C -0.942 175.405 176.300 0.078 0.000 1.077 283 R CA 0.153 56.283 56.100 0.051 0.000 1.065 283 R CB 1.013 31.330 30.300 0.028 0.000 1.003 283 R HN 0.833 nan 8.270 nan 0.000 0.470 284 A N 3.633 126.526 122.820 0.121 0.000 2.527 284 A HA 0.514 4.834 4.320 0.000 0.000 0.293 284 A C -1.815 175.875 177.584 0.176 0.000 1.117 284 A CA -0.782 51.325 52.037 0.117 0.000 0.723 284 A CB 1.586 20.622 19.000 0.060 0.000 1.313 284 A HN 0.575 nan 8.150 nan 0.000 0.411 285 L N 0.892 122.168 121.223 0.089 0.000 2.296 285 L HA 0.636 4.976 4.340 0.000 0.000 0.286 285 L C -1.067 175.738 176.870 -0.108 0.000 1.023 285 L CA -0.034 54.761 54.840 -0.075 0.000 0.812 285 L CB 1.387 43.391 42.059 -0.091 0.000 1.223 285 L HN 0.640 nan 8.230 nan 0.000 0.421 286 D N 4.262 124.573 120.400 -0.148 0.000 2.477 286 D HA 0.219 4.859 4.640 0.000 0.000 0.239 286 D C 0.828 177.077 176.300 -0.086 0.000 1.102 286 D CA -0.144 53.805 54.000 -0.085 0.000 0.901 286 D CB 0.637 41.414 40.800 -0.039 0.000 1.026 286 D HN 0.607 nan 8.370 nan 0.000 0.515 287 L N 2.317 123.483 121.223 -0.096 0.000 2.633 287 L HA 0.073 4.413 4.340 0.000 0.000 0.235 287 L C 2.225 179.102 176.870 0.012 0.000 1.163 287 L CA 0.647 55.430 54.840 -0.094 0.000 0.859 287 L CB -0.021 41.928 42.059 -0.182 0.000 0.973 287 L HN 0.461 nan 8.230 nan 0.000 0.451 288 G N 0.361 109.172 108.800 0.018 0.000 2.408 288 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 288 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 288 G C 1.579 176.529 174.900 0.084 0.000 1.150 288 G CA 0.209 45.343 45.100 0.057 0.000 0.776 288 G HN 0.338 nan 8.290 nan 0.000 0.542 289 K N -0.301 120.133 120.400 0.057 0.000 2.487 289 K HA 0.204 4.525 4.320 0.000 0.000 0.192 289 K C 1.613 178.244 176.600 0.051 0.000 1.027 289 K CA -0.382 55.939 56.287 0.057 0.000 1.054 289 K CB -0.098 32.419 32.500 0.030 0.000 0.824 289 K HN 0.268 nan 8.250 nan 0.000 0.510 290 F N 1.315 121.184 119.950 -0.135 0.000 2.202 290 F HA -0.238 4.290 4.527 0.000 0.000 0.301 290 F C 1.733 177.331 175.800 -0.337 0.000 1.082 290 F CA 1.682 59.506 58.000 -0.294 0.000 1.313 290 F CB 0.143 38.900 39.000 -0.404 0.000 1.024 290 F HN 0.227 nan 8.300 nan 0.000 0.495 291 H N -0.486 118.597 119.070 0.020 0.000 2.575 291 H HA 0.204 4.760 4.556 0.000 0.000 0.267 291 H C 0.217 175.589 175.328 0.073 0.000 0.966 291 H CA -0.013 56.041 56.048 0.010 0.000 1.165 291 H CB -0.128 29.691 29.762 0.094 0.000 1.433 291 H HN 0.319 nan 8.280 nan 0.000 0.544 292 E N 1.373 121.665 120.200 0.153 0.000 2.392 292 E HA 0.255 4.605 4.350 0.000 0.000 0.264 292 E C -0.218 176.474 176.600 0.153 0.000 1.024 292 E CA 0.253 56.733 56.400 0.134 0.000 0.903 292 E CB 1.370 31.130 29.700 0.100 0.000 0.963 292 E HN 0.202 nan 8.360 nan 0.000 0.432 293 I N 1.852 122.482 120.570 0.099 0.000 2.571 293 I HA 0.308 4.478 4.170 0.000 0.000 0.289 293 I C -0.457 175.676 176.117 0.026 0.000 1.115 293 I CA -0.719 60.594 61.300 0.022 0.000 1.045 293 I CB 1.911 39.855 38.000 -0.093 0.000 1.238 293 I HN 0.478 nan 8.210 nan 0.000 0.424 294 A N 5.623 128.468 122.820 0.042 0.000 2.302 294 A HA 0.750 5.070 4.320 0.000 0.000 0.285 294 A C -0.602 177.012 177.584 0.050 0.000 1.105 294 A CA -0.243 51.845 52.037 0.085 0.000 0.816 294 A CB 1.424 20.500 19.000 0.128 0.000 1.067 294 A HN 0.754 nan 8.150 nan 0.000 0.489 295 Q N 0.225 120.074 119.800 0.082 0.000 2.295 295 Q HA 0.197 4.537 4.340 0.000 0.000 0.268 295 Q C -1.447 174.576 176.000 0.038 0.000 1.010 295 Q CA -0.601 55.183 55.803 -0.032 0.000 0.856 295 Q CB 1.515 30.146 28.738 -0.179 0.000 1.349 295 Q HN 0.980 nan 8.270 nan 0.000 0.412 296 H N 4.151 123.185 119.070 -0.060 0.000 2.646 296 H HA 0.263 4.819 4.556 0.000 0.000 0.325 296 H C -0.959 174.295 175.328 -0.124 0.000 1.075 296 H CA 0.430 56.479 56.048 0.002 0.000 1.421 296 H CB 0.645 30.422 29.762 0.024 0.000 1.461 296 H HN 0.663 nan 8.280 nan 0.000 0.525 297 H N 0.000 118.800 119.070 -0.449 0.000 2.539 297 H HA 0.000 4.556 4.556 0.000 0.000 0.296 297 H CA 0.000 55.892 56.048 -0.260 0.000 1.023 297 H CB 0.000 29.669 29.762 -0.156 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496