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 3msj_1_C DATA FIRST_RESID -4 DATA SEQUENCE TGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAXXXXXXXX XXXSVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEDXXXX QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.643 174.700 -0.095 0.000 1.109 -4 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 -4 T CB 0.000 68.810 68.868 -0.096 0.000 0.612 -3 G N 1.878 110.666 108.800 -0.020 0.000 2.256 -3 G HA2 0.066 4.025 3.960 -0.000 0.000 0.269 -3 G HA3 0.066 4.025 3.960 -0.000 0.000 0.269 -3 G C 0.031 175.008 174.900 0.129 0.000 0.443 -3 G CA 0.787 45.986 45.100 0.164 0.000 1.051 -3 G HN 0.999 nan 8.290 nan 0.000 0.442 -2 S N 1.343 116.941 115.700 -0.170 0.000 2.669 -2 S HA 0.613 5.082 4.470 -0.000 0.000 0.315 -2 S C -0.170 174.284 174.600 -0.242 0.000 1.106 -2 S CA -0.848 57.304 58.200 -0.079 0.000 1.107 -2 S CB 0.211 63.376 63.200 -0.059 0.000 0.990 -2 S HN 0.310 nan 8.310 nan 0.000 0.471 -1 F N 5.122 125.120 119.950 0.081 0.000 2.508 -1 F HA 0.207 4.734 4.527 -0.000 0.000 0.329 -1 F C 1.597 177.436 175.800 0.065 0.000 1.198 -1 F CA -0.714 57.334 58.000 0.079 0.000 1.268 -1 F CB 0.388 39.449 39.000 0.101 0.000 1.584 -1 F HN 0.546 nan 8.300 nan 0.000 0.570 0 V N -1.986 118.006 119.914 0.131 0.000 2.594 0 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 0 V C 1.813 177.979 176.094 0.119 0.000 1.069 0 V CA 1.673 64.034 62.300 0.101 0.000 1.082 0 V CB -0.382 31.471 31.823 0.051 0.000 0.680 0 V HN 0.344 nan 8.190 nan 0.000 0.469 1 E N 0.235 120.520 120.200 0.142 0.000 2.268 1 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 1 E C 2.007 178.718 176.600 0.185 0.000 0.995 1 E CA 1.411 57.904 56.400 0.155 0.000 0.836 1 E CB -0.326 29.457 29.700 0.138 0.000 0.763 1 E HN 0.643 nan 8.360 nan 0.000 0.491 2 M N -0.499 119.214 119.600 0.189 0.000 2.461 2 M HA 0.102 4.582 4.480 -0.000 0.000 0.255 2 M C 0.040 176.409 176.300 0.115 0.000 1.137 2 M CA -0.048 55.350 55.300 0.163 0.000 1.086 2 M CB 0.937 33.634 32.600 0.161 0.000 1.356 2 M HN -0.204 nan 8.290 nan 0.000 0.487 3 V N 2.434 122.415 119.914 0.112 0.000 2.673 3 V HA -0.102 4.018 4.120 -0.000 0.000 0.303 3 V C 0.578 176.689 176.094 0.028 0.000 1.046 3 V CA 0.853 63.191 62.300 0.064 0.000 1.126 3 V CB 0.462 32.320 31.823 0.059 0.000 0.934 3 V HN 0.569 nan 8.190 nan 0.000 0.487 4 D N 2.915 123.318 120.400 0.005 0.000 2.945 4 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 4 D C 1.024 177.295 176.300 -0.048 0.000 1.158 4 D CA 1.109 55.097 54.000 -0.020 0.000 0.805 4 D CB -0.791 39.993 40.800 -0.026 0.000 1.098 4 D HN 0.887 nan 8.370 nan 0.000 0.426 5 N N -0.008 118.677 118.700 -0.025 0.000 2.461 5 N HA -0.007 4.732 4.740 -0.000 0.000 0.188 5 N C 0.402 175.893 175.510 -0.031 0.000 1.134 5 N CA 0.343 53.372 53.050 -0.035 0.000 0.878 5 N CB -0.045 38.475 38.487 0.056 0.000 0.972 5 N HN 0.408 nan 8.380 nan 0.000 0.456 6 L N 0.085 121.286 121.223 -0.038 0.000 2.334 6 L HA 0.575 4.914 4.340 -0.000 0.000 0.276 6 L C 0.320 177.124 176.870 -0.109 0.000 1.014 6 L CA -0.893 53.915 54.840 -0.053 0.000 0.815 6 L CB 1.635 43.698 42.059 0.007 0.000 1.268 6 L HN -0.085 nan 8.230 nan 0.000 0.428 7 R N 0.893 121.177 120.500 -0.360 0.000 2.888 7 R HA 0.892 5.232 4.340 -0.000 0.000 0.264 7 R C -0.608 175.173 176.300 -0.864 0.000 1.045 7 R CA -0.900 54.899 56.100 -0.502 0.000 0.962 7 R CB 2.251 32.281 30.300 -0.450 0.000 1.210 7 R HN 0.843 nan 8.270 nan 0.000 0.479 8 G N 0.559 109.031 108.800 -0.547 0.000 2.466 8 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 8 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 8 G C -1.664 173.150 174.900 -0.144 0.000 1.460 8 G CA -0.696 44.190 45.100 -0.357 0.000 0.791 8 G HN 0.119 nan 8.290 nan 0.000 0.505 9 K N 0.645 121.033 120.400 -0.020 0.000 2.130 9 K HA 0.585 4.905 4.320 -0.000 0.000 0.268 9 K C 0.471 177.016 176.600 -0.092 0.000 0.983 9 K CA -0.671 55.595 56.287 -0.035 0.000 0.893 9 K CB 1.707 34.215 32.500 0.013 0.000 1.066 9 K HN 0.525 nan 8.250 nan 0.000 0.450 10 S N 0.763 116.409 115.700 -0.090 0.000 2.575 10 S HA 0.178 4.648 4.470 -0.000 0.000 0.295 10 S C 1.247 175.818 174.600 -0.048 0.000 1.267 10 S CA 1.472 59.622 58.200 -0.083 0.000 1.074 10 S CB -0.530 62.644 63.200 -0.043 0.000 0.829 10 S HN 0.832 nan 8.310 nan 0.000 0.497 11 G N 4.062 112.836 108.800 -0.044 0.000 2.179 11 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 11 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 11 G C 0.457 175.367 174.900 0.016 0.000 0.977 11 G CA 0.703 45.800 45.100 -0.005 0.000 0.641 11 G HN 0.730 nan 8.290 nan 0.000 0.533 12 Q N -0.322 119.489 119.800 0.019 0.000 2.189 12 Q HA 0.474 4.813 4.340 -0.000 0.000 0.223 12 Q C 1.006 177.133 176.000 0.211 0.000 0.828 12 Q CA 0.337 56.212 55.803 0.120 0.000 0.967 12 Q CB 1.472 30.277 28.738 0.112 0.000 1.139 12 Q HN 1.654 nan 8.270 nan 0.000 0.497 13 G N 0.610 109.434 108.800 0.040 0.000 2.619 13 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 13 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 13 G C -1.450 173.390 174.900 -0.100 0.000 1.256 13 G CA -1.033 44.066 45.100 -0.003 0.000 0.826 13 G HN 0.120 nan 8.290 nan 0.000 0.619 14 Y N 0.309 120.571 120.300 -0.065 0.000 2.330 14 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 14 Y C 0.733 176.568 175.900 -0.108 0.000 1.036 14 Y CA -0.207 57.816 58.100 -0.127 0.000 1.125 14 Y CB 1.572 39.959 38.460 -0.123 0.000 1.194 14 Y HN 0.752 nan 8.280 nan 0.000 0.469 15 Y N 0.363 120.711 120.300 0.080 0.000 2.524 15 Y HA 0.802 5.352 4.550 -0.000 0.000 0.344 15 Y C -1.403 174.520 175.900 0.038 0.000 1.012 15 Y CA -1.811 56.302 58.100 0.021 0.000 1.068 15 Y CB 0.853 39.365 38.460 0.087 0.000 1.249 15 Y HN 0.381 nan 8.280 nan 0.000 0.468 16 V N 2.227 122.259 119.914 0.196 0.000 2.628 16 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 16 V C -0.494 175.708 176.094 0.180 0.000 1.045 16 V CA -0.875 61.503 62.300 0.130 0.000 0.905 16 V CB 1.621 33.453 31.823 0.015 0.000 0.997 16 V HN 0.981 nan 8.190 nan 0.000 0.436 17 E N 5.797 126.112 120.200 0.192 0.000 2.324 17 E HA 0.327 4.677 4.350 -0.000 0.000 0.271 17 E C -0.749 175.907 176.600 0.094 0.000 1.028 17 E CA -0.028 56.473 56.400 0.168 0.000 0.890 17 E CB 0.631 30.460 29.700 0.215 0.000 1.004 17 E HN 0.648 nan 8.360 nan 0.000 0.431 18 M N 2.322 121.956 119.600 0.057 0.000 2.644 18 M HA 0.319 4.799 4.480 -0.000 0.000 0.304 18 M C -0.389 175.932 176.300 0.035 0.000 1.215 18 M CA -0.975 54.332 55.300 0.012 0.000 0.871 18 M CB 2.362 34.930 32.600 -0.053 0.000 1.740 18 M HN 0.503 nan 8.290 nan 0.000 0.464 19 T N -0.304 114.267 114.554 0.027 0.000 2.856 19 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 19 T C -0.618 174.105 174.700 0.037 0.000 1.008 19 T CA -0.788 61.331 62.100 0.032 0.000 0.997 19 T CB 1.418 70.304 68.868 0.029 0.000 0.992 19 T HN 0.641 nan 8.240 nan 0.000 0.454 20 V N -0.497 119.424 119.914 0.011 0.000 2.656 20 V HA 0.984 5.104 4.120 -0.000 0.000 0.307 20 V C 0.517 176.633 176.094 0.037 0.000 1.051 20 V CA 0.165 62.443 62.300 -0.036 0.000 0.893 20 V CB 0.486 32.117 31.823 -0.321 0.000 0.999 20 V HN 1.928 nan 8.190 nan 0.000 0.426 21 G N 3.238 112.093 108.800 0.091 0.000 2.685 21 G HA2 0.120 4.080 3.960 -0.000 0.000 0.387 21 G HA3 0.120 4.080 3.960 -0.000 0.000 0.387 21 G C -0.425 174.545 174.900 0.116 0.000 1.324 21 G CA -0.325 44.874 45.100 0.165 0.000 0.878 21 G HN 1.700 nan 8.290 nan 0.000 0.527 22 S N 2.466 118.235 115.700 0.116 0.000 2.756 22 S HA 0.698 5.168 4.470 -0.000 0.000 0.303 22 S C -2.248 172.394 174.600 0.070 0.000 1.135 22 S CA -0.582 57.667 58.200 0.081 0.000 1.066 22 S CB 2.636 65.881 63.200 0.074 0.000 1.008 22 S HN 0.776 nan 8.310 nan 0.000 0.482 23 P HA 0.305 nan 4.420 nan 0.000 0.274 23 P C -2.869 174.462 177.300 0.051 0.000 1.246 23 P CA -1.725 61.401 63.100 0.044 0.000 0.795 23 P CB -0.653 31.065 31.700 0.030 0.000 1.006 24 P HA 0.089 nan 4.420 nan 0.000 0.267 24 P C -0.569 176.754 177.300 0.039 0.000 1.209 24 P CA 0.459 63.586 63.100 0.044 0.000 0.763 24 P CB 0.349 32.068 31.700 0.032 0.000 0.816 25 Q N 1.544 121.373 119.800 0.049 0.000 2.331 25 Q HA 0.260 4.600 4.340 -0.000 0.000 0.257 25 Q C -0.081 175.935 176.000 0.027 0.000 0.957 25 Q CA -0.345 55.480 55.803 0.038 0.000 0.923 25 Q CB 0.832 29.613 28.738 0.072 0.000 1.212 25 Q HN 0.369 nan 8.270 nan 0.000 0.443 26 T N 4.042 118.608 114.554 0.021 0.000 2.814 26 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 26 T C -0.111 174.603 174.700 0.024 0.000 0.956 26 T CA -0.001 62.115 62.100 0.028 0.000 1.123 26 T CB 0.222 69.110 68.868 0.034 0.000 0.902 26 T HN 0.334 nan 8.240 nan 0.000 0.528 27 L N 3.284 124.529 121.223 0.035 0.000 2.376 27 L HA 0.500 4.839 4.340 -0.000 0.000 0.258 27 L C -0.036 176.865 176.870 0.052 0.000 1.013 27 L CA -1.085 53.775 54.840 0.034 0.000 0.822 27 L CB 2.247 44.328 42.059 0.037 0.000 1.388 27 L HN 0.544 nan 8.230 nan 0.000 0.413 28 N N 1.653 120.369 118.700 0.026 0.000 2.419 28 N HA 0.554 5.294 4.740 -0.000 0.000 0.277 28 N C -1.304 174.271 175.510 0.108 0.000 1.006 28 N CA -0.593 52.473 53.050 0.026 0.000 0.923 28 N CB 1.510 39.833 38.487 -0.274 0.000 1.140 28 N HN 0.235 nan 8.380 nan 0.000 0.488 29 I N 3.035 123.693 120.570 0.146 0.000 2.418 29 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 29 I C -0.135 175.987 176.117 0.009 0.000 1.008 29 I CA -0.833 60.527 61.300 0.101 0.000 1.104 29 I CB 1.336 39.386 38.000 0.083 0.000 1.264 29 I HN 0.434 nan 8.210 nan 0.000 0.438 30 L N 7.558 128.646 121.223 -0.225 0.000 2.559 30 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 30 L C -0.109 176.603 176.870 -0.265 0.000 1.205 30 L CA 0.554 55.126 54.840 -0.448 0.000 0.907 30 L CB 0.538 41.935 42.059 -1.104 0.000 1.153 30 L HN 0.343 nan 8.230 nan 0.000 0.490 31 V N 5.259 125.063 119.914 -0.184 0.000 2.389 31 V HA 0.247 4.366 4.120 -0.000 0.000 0.264 31 V C -0.295 175.686 176.094 -0.188 0.000 1.049 31 V CA -0.290 61.894 62.300 -0.193 0.000 0.932 31 V CB 0.945 32.669 31.823 -0.166 0.000 1.011 31 V HN 0.778 nan 8.190 nan 0.000 0.475 32 D N 3.200 123.481 120.400 -0.198 0.000 2.421 32 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 32 D C 1.079 177.315 176.300 -0.105 0.000 1.238 32 D CA -0.181 53.738 54.000 -0.135 0.000 0.919 32 D CB 1.810 42.540 40.800 -0.116 0.000 1.152 32 D HN 0.566 nan 8.370 nan 0.000 0.552 33 T N -0.137 114.365 114.554 -0.086 0.000 3.160 33 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 33 T C 1.451 176.279 174.700 0.214 0.000 1.147 33 T CA 0.367 62.480 62.100 0.022 0.000 1.064 33 T CB 0.161 68.935 68.868 -0.157 0.000 0.949 33 T HN 0.305 nan 8.240 nan 0.000 0.526 34 G N 0.836 109.718 108.800 0.136 0.000 3.434 34 G HA2 0.474 4.434 3.960 -0.000 0.000 0.258 34 G HA3 0.474 4.434 3.960 -0.000 0.000 0.258 34 G C 0.148 175.154 174.900 0.177 0.000 1.128 34 G CA 0.052 45.279 45.100 0.212 0.000 0.792 34 G HN 0.790 nan 8.290 nan 0.000 0.539 35 S N -2.204 113.537 115.700 0.069 0.000 2.643 35 S HA 0.635 5.104 4.470 -0.000 0.000 0.270 35 S C -0.130 174.471 174.600 0.003 0.000 1.166 35 S CA -0.262 57.952 58.200 0.023 0.000 0.815 35 S CB 1.689 64.929 63.200 0.068 0.000 1.139 35 S HN -0.054 nan 8.310 nan 0.000 0.472 36 S N 0.126 115.842 115.700 0.026 0.000 2.847 36 S HA 0.370 4.839 4.470 -0.000 0.000 0.254 36 S C -0.484 174.185 174.600 0.114 0.000 1.039 36 S CA -0.415 57.809 58.200 0.040 0.000 1.113 36 S CB -0.261 62.945 63.200 0.010 0.000 1.092 36 S HN 0.700 nan 8.310 nan 0.000 0.620 37 N N 1.293 120.091 118.700 0.162 0.000 2.456 37 N HA 0.403 5.143 4.740 -0.000 0.000 0.288 37 N C -1.190 174.448 175.510 0.214 0.000 1.059 37 N CA -0.360 52.825 53.050 0.224 0.000 0.946 37 N CB 0.855 39.559 38.487 0.363 0.000 1.150 37 N HN 0.270 nan 8.380 nan 0.000 0.479 38 F N 2.344 122.315 119.950 0.036 0.000 2.404 38 F HA 0.561 5.088 4.527 -0.000 0.000 0.359 38 F C -0.316 175.435 175.800 -0.082 0.000 1.134 38 F CA -0.716 57.257 58.000 -0.045 0.000 1.160 38 F CB 0.235 39.227 39.000 -0.012 0.000 1.186 38 F HN 0.420 nan 8.300 nan 0.000 0.526 39 A N 6.336 128.979 122.820 -0.295 0.000 2.374 39 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 39 A C -1.375 175.950 177.584 -0.432 0.000 1.053 39 A CA -0.563 51.144 52.037 -0.549 0.000 0.726 39 A CB 1.554 19.912 19.000 -1.072 0.000 1.229 39 A HN 0.825 nan 8.150 nan 0.000 0.431 40 V N -0.007 119.699 119.914 -0.346 0.000 2.789 40 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 40 V C 0.427 176.587 176.094 0.109 0.000 1.073 40 V CA -0.274 61.965 62.300 -0.101 0.000 0.921 40 V CB 1.272 32.950 31.823 -0.241 0.000 1.009 40 V HN 1.660 nan 8.190 nan 0.000 0.426 41 G N 2.258 111.214 108.800 0.260 0.000 2.192 41 G HA2 0.448 4.408 3.960 -0.000 0.000 0.258 41 G HA3 0.448 4.408 3.960 -0.000 0.000 0.258 41 G C 0.631 175.640 174.900 0.181 0.000 1.185 41 G CA 0.283 45.493 45.100 0.184 0.000 0.976 41 G HN 1.888 nan 8.290 nan 0.000 0.446 42 A N 1.910 124.827 122.820 0.163 0.000 2.538 42 A HA 0.787 5.107 4.320 -0.000 0.000 0.269 42 A C 0.942 178.569 177.584 0.072 0.000 1.231 42 A CA 0.777 52.916 52.037 0.170 0.000 0.948 42 A CB 0.236 19.294 19.000 0.097 0.000 1.110 42 A HN 1.729 nan 8.150 nan 0.000 0.529 43 A N -0.031 122.694 122.820 -0.159 0.000 2.587 43 A HA 0.760 5.079 4.320 -0.000 0.000 0.293 43 A C -3.300 173.756 177.584 -0.879 0.000 1.087 43 A CA -1.558 50.176 52.037 -0.506 0.000 0.692 43 A CB 0.646 19.527 19.000 -0.198 0.000 1.291 43 A HN 0.013 nan 8.150 nan 0.000 0.407 44 P HA 0.322 nan 4.420 nan 0.000 0.269 44 P C -0.809 176.341 177.300 -0.251 0.000 1.209 44 P CA 0.513 63.220 63.100 -0.654 0.000 0.776 44 P CB 0.281 31.748 31.700 -0.388 0.000 0.876 45 H N 2.282 121.178 119.070 -0.291 0.000 3.085 45 H HA 0.180 4.736 4.556 -0.000 0.000 0.356 45 H C -2.223 172.947 175.328 -0.263 0.000 1.178 45 H CA -1.668 54.234 56.048 -0.243 0.000 1.214 45 H CB 2.056 31.693 29.762 -0.209 0.000 1.881 45 H HN 0.119 nan 8.280 nan 0.000 0.538 46 P HA -0.080 nan 4.420 nan 0.000 0.218 46 P C 0.600 177.776 177.300 -0.207 0.000 1.146 46 P CA 1.418 64.215 63.100 -0.504 0.000 0.813 46 P CB -0.063 31.146 31.700 -0.818 0.000 0.778 47 F N -1.718 118.247 119.950 0.025 0.000 2.668 47 F HA 0.254 4.781 4.527 -0.000 0.000 0.297 47 F C 0.657 176.247 175.800 -0.351 0.000 1.124 47 F CA -0.644 57.295 58.000 -0.102 0.000 1.353 47 F CB 0.131 39.130 39.000 -0.002 0.000 0.992 47 F HN -0.236 nan 8.300 nan 0.000 0.524 48 L N 0.853 121.957 121.223 -0.200 0.000 2.356 48 L HA 0.363 4.703 4.340 -0.000 0.000 0.277 48 L C 0.538 177.258 176.870 -0.251 0.000 0.996 48 L CA -0.698 53.944 54.840 -0.330 0.000 0.822 48 L CB 1.359 43.258 42.059 -0.267 0.000 1.256 48 L HN 0.151 nan 8.230 nan 0.000 0.413 49 H N 2.252 121.308 119.070 -0.022 0.000 2.575 49 H HA 0.327 4.883 4.556 -0.000 0.000 0.267 49 H C 0.024 175.355 175.328 0.004 0.000 0.966 49 H CA 0.170 56.217 56.048 -0.001 0.000 1.165 49 H CB 0.589 30.334 29.762 -0.027 0.000 1.433 49 H HN 0.428 nan 8.280 nan 0.000 0.544 50 R N 0.176 120.719 120.500 0.072 0.000 2.566 50 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 50 R C -1.579 174.762 176.300 0.069 0.000 1.071 50 R CA -0.740 55.363 56.100 0.004 0.000 0.915 50 R CB 2.572 32.862 30.300 -0.018 0.000 1.228 50 R HN 0.110 nan 8.270 nan 0.000 0.449 51 Y N -0.750 119.523 120.300 -0.045 0.000 2.655 51 Y HA 0.461 5.010 4.550 -0.000 0.000 0.336 51 Y C -1.198 174.735 175.900 0.055 0.000 1.154 51 Y CA -1.519 56.561 58.100 -0.033 0.000 1.055 51 Y CB 0.667 39.087 38.460 -0.068 0.000 1.295 51 Y HN 0.463 nan 8.280 nan 0.000 0.465 52 Y N 2.794 123.121 120.300 0.044 0.000 2.402 52 Y HA 0.298 4.848 4.550 -0.000 0.000 0.333 52 Y C -0.593 175.296 175.900 -0.019 0.000 1.076 52 Y CA -0.987 57.092 58.100 -0.034 0.000 1.299 52 Y CB 0.831 39.266 38.460 -0.042 0.000 1.197 52 Y HN 0.668 nan 8.280 nan 0.000 0.517 53 Q N 7.426 127.095 119.800 -0.219 0.000 2.462 53 Q HA 0.279 4.619 4.340 -0.000 0.000 0.247 53 Q C 0.806 176.466 176.000 -0.568 0.000 1.044 53 Q CA -0.470 55.127 55.803 -0.343 0.000 0.803 53 Q CB 1.136 29.747 28.738 -0.211 0.000 1.190 53 Q HN 0.812 nan 8.270 nan 0.000 0.507 54 R N 1.162 121.101 120.500 -0.934 0.000 2.096 54 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 54 R C 2.232 178.223 176.300 -0.515 0.000 1.127 54 R CA 1.522 56.992 56.100 -1.050 0.000 0.968 54 R CB 0.072 29.433 30.300 -1.566 0.000 0.861 54 R HN 0.561 nan 8.270 nan 0.000 0.440 55 Q N 1.253 120.847 119.800 -0.343 0.000 2.291 55 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 55 Q C 1.551 177.509 176.000 -0.070 0.000 0.970 55 Q CA 1.547 57.266 55.803 -0.140 0.000 0.876 55 Q CB -0.152 28.525 28.738 -0.102 0.000 0.935 55 Q HN 0.439 nan 8.270 nan 0.000 0.455 56 L N 1.034 122.203 121.223 -0.089 0.000 2.591 56 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 56 L C 0.919 177.797 176.870 0.013 0.000 1.133 56 L CA -0.077 54.743 54.840 -0.034 0.000 0.880 56 L CB 0.263 42.294 42.059 -0.046 0.000 1.033 56 L HN 0.007 nan 8.230 nan 0.000 0.450 57 S N -0.604 115.117 115.700 0.035 0.000 2.422 57 S HA 0.158 4.628 4.470 -0.000 0.000 0.308 57 S C 1.246 175.930 174.600 0.141 0.000 1.097 57 S CA -0.431 57.840 58.200 0.119 0.000 1.099 57 S CB 1.237 64.571 63.200 0.223 0.000 0.976 57 S HN 0.313 nan 8.310 nan 0.000 0.471 58 S N 3.036 118.801 115.700 0.109 0.000 2.453 58 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 58 S C 1.390 176.055 174.600 0.109 0.000 1.005 58 S CA 1.141 59.400 58.200 0.097 0.000 0.949 58 S CB -0.722 62.517 63.200 0.065 0.000 0.774 58 S HN 0.847 nan 8.310 nan 0.000 0.510 59 T N -2.011 112.623 114.554 0.133 0.000 3.122 59 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 59 T C 0.125 174.925 174.700 0.167 0.000 1.067 59 T CA -0.664 61.509 62.100 0.121 0.000 0.966 59 T CB -0.749 68.182 68.868 0.105 0.000 1.002 59 T HN 0.431 nan 8.240 nan 0.000 0.542 60 Y N 3.141 123.499 120.300 0.097 0.000 2.526 60 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 60 Y C 0.020 175.967 175.900 0.079 0.000 1.156 60 Y CA -1.259 56.910 58.100 0.115 0.000 1.419 60 Y CB 0.396 38.915 38.460 0.098 0.000 1.250 60 Y HN 0.056 nan 8.280 nan 0.000 0.540 61 R N 5.103 125.235 120.500 -0.612 0.000 2.388 61 R HA 0.164 4.504 4.340 -0.000 0.000 0.314 61 R C -1.314 174.519 176.300 -0.778 0.000 0.959 61 R CA -0.974 54.763 56.100 -0.605 0.000 0.851 61 R CB 0.956 31.122 30.300 -0.222 0.000 1.168 61 R HN 0.659 nan 8.270 nan 0.000 0.472 62 D N 3.168 123.081 120.400 -0.811 0.000 2.390 62 D HA 0.026 4.666 4.640 -0.000 0.000 0.249 62 D C 0.672 176.905 176.300 -0.112 0.000 1.144 62 D CA 0.042 53.851 54.000 -0.318 0.000 0.880 62 D CB 1.139 41.911 40.800 -0.046 0.000 1.182 62 D HN 0.494 nan 8.370 nan 0.000 0.451 63 L N 4.017 125.235 121.223 -0.008 0.000 2.592 63 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 63 L C 1.142 178.033 176.870 0.036 0.000 1.127 63 L CA -0.098 54.752 54.840 0.017 0.000 0.884 63 L CB -0.318 41.768 42.059 0.045 0.000 1.065 63 L HN 0.554 nan 8.230 nan 0.000 0.457 64 R N -0.097 120.433 120.500 0.049 0.000 3.387 64 R HA -0.217 4.123 4.340 -0.000 0.000 0.254 64 R C -0.323 176.008 176.300 0.051 0.000 1.006 64 R CA 0.837 56.968 56.100 0.052 0.000 0.677 64 R CB -2.020 28.300 30.300 0.034 0.000 1.063 64 R HN 0.199 nan 8.270 nan 0.000 0.453 65 K N 0.490 120.929 120.400 0.065 0.000 2.468 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 65 K C -0.138 176.509 176.600 0.079 0.000 0.932 65 K CA -0.160 56.164 56.287 0.062 0.000 0.794 65 K CB 2.294 34.830 32.500 0.059 0.000 1.241 65 K HN 0.300 nan 8.250 nan 0.000 0.428 66 G N 0.964 109.804 108.800 0.068 0.000 2.451 66 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 66 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 66 G C -0.784 174.168 174.900 0.088 0.000 1.166 66 G CA -0.452 44.695 45.100 0.078 0.000 0.884 66 G HN 0.263 nan 8.290 nan 0.000 0.514 67 V N 0.477 120.456 119.914 0.108 0.000 2.531 67 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 67 V C -1.370 174.736 176.094 0.020 0.000 1.034 67 V CA -1.026 61.316 62.300 0.070 0.000 0.865 67 V CB 1.382 33.299 31.823 0.157 0.000 0.995 67 V HN 0.683 nan 8.190 nan 0.000 0.424 68 Y N 4.562 124.728 120.300 -0.223 0.000 2.332 68 Y HA 0.722 5.272 4.550 -0.000 0.000 0.326 68 Y C -0.794 174.861 175.900 -0.408 0.000 0.978 68 Y CA -1.480 56.455 58.100 -0.274 0.000 1.205 68 Y CB 1.988 40.356 38.460 -0.152 0.000 1.131 68 Y HN 0.416 nan 8.280 nan 0.000 0.462 69 V N 9.396 128.778 119.914 -0.886 0.000 2.266 69 V HA 0.356 4.476 4.120 -0.000 0.000 0.266 69 V C -2.381 173.282 176.094 -0.719 0.000 1.036 69 V CA -1.579 60.144 62.300 -0.961 0.000 0.828 69 V CB 0.592 31.515 31.823 -1.500 0.000 1.081 69 V HN 0.619 nan 8.190 nan 0.000 0.449 70 P HA 0.454 nan 4.420 nan 0.000 0.278 70 P C -1.373 175.827 177.300 -0.166 0.000 1.238 70 P CA -0.003 62.795 63.100 -0.502 0.000 0.794 70 P CB 1.298 32.661 31.700 -0.562 0.000 0.955 71 Y N -2.693 117.515 120.300 -0.154 0.000 2.715 71 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 71 Y C 1.509 177.392 175.900 -0.028 0.000 1.197 71 Y CA -0.987 57.070 58.100 -0.073 0.000 1.079 71 Y CB -0.668 37.778 38.460 -0.023 0.000 1.298 71 Y HN 0.130 nan 8.280 nan 0.000 0.477 72 T N -0.357 114.284 114.554 0.145 0.000 2.833 72 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 72 T C 1.235 175.949 174.700 0.023 0.000 1.054 72 T CA 2.307 64.442 62.100 0.058 0.000 1.135 72 T CB -0.228 68.688 68.868 0.079 0.000 0.869 72 T HN 0.686 nan 8.240 nan 0.000 0.466 73 Q N -0.034 119.825 119.800 0.099 0.000 2.089 73 Q HA 0.343 4.683 4.340 -0.000 0.000 0.195 73 Q C 1.633 177.550 176.000 -0.138 0.000 0.963 73 Q CA 0.910 56.758 55.803 0.076 0.000 0.834 73 Q CB 0.210 29.141 28.738 0.321 0.000 0.906 73 Q HN 0.561 nan 8.270 nan 0.000 0.452 74 G N -0.170 108.253 108.800 -0.627 0.000 2.704 74 G HA2 0.339 4.299 3.960 -0.000 0.000 0.118 74 G HA3 0.339 4.299 3.960 -0.000 0.000 0.118 74 G C -1.592 172.661 174.900 -1.078 0.000 1.197 74 G CA -0.303 44.440 45.100 -0.595 0.000 1.152 74 G HN 0.032 nan 8.290 nan 0.000 0.571 75 K N -0.618 119.401 120.400 -0.635 0.000 2.578 75 K HA 0.451 4.770 4.320 -0.000 0.000 0.287 75 K C -1.829 174.804 176.600 0.054 0.000 1.010 75 K CA -0.746 55.321 56.287 -0.367 0.000 0.889 75 K CB 1.375 33.747 32.500 -0.214 0.000 1.514 75 K HN 1.196 nan 8.250 nan 0.000 0.424 76 W N 0.834 122.080 121.300 -0.090 0.000 2.950 76 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 76 W C -1.113 175.357 176.519 -0.082 0.000 1.139 76 W CA -0.757 56.453 57.345 -0.224 0.000 1.188 76 W CB 1.139 30.189 29.460 -0.685 0.000 1.426 76 W HN 0.757 nan 8.180 nan 0.000 0.531 77 E N 1.554 121.934 120.200 0.300 0.000 2.413 77 E HA 0.820 5.170 4.350 -0.000 0.000 0.277 77 E C -0.717 176.081 176.600 0.331 0.000 0.958 77 E CA -0.956 55.589 56.400 0.242 0.000 0.779 77 E CB 2.372 32.176 29.700 0.175 0.000 1.278 77 E HN 0.759 nan 8.360 nan 0.000 0.456 78 G N 0.509 109.481 108.800 0.286 0.000 2.500 78 G HA2 0.325 4.284 3.960 -0.000 0.000 0.299 78 G HA3 0.325 4.284 3.960 -0.000 0.000 0.299 78 G C -1.513 173.500 174.900 0.188 0.000 1.242 78 G CA -0.652 44.592 45.100 0.240 0.000 0.859 78 G HN 0.353 nan 8.290 nan 0.000 0.481 79 E N 0.496 120.799 120.200 0.172 0.000 2.224 79 E HA 0.392 4.741 4.350 -0.000 0.000 0.265 79 E C -0.759 175.948 176.600 0.178 0.000 0.878 79 E CA -0.744 55.748 56.400 0.153 0.000 0.759 79 E CB 2.262 32.039 29.700 0.129 0.000 1.164 79 E HN 0.179 nan 8.360 nan 0.000 0.414 80 L N 2.251 123.573 121.223 0.165 0.000 2.410 80 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 80 L C 0.937 177.916 176.870 0.181 0.000 1.144 80 L CA 0.553 55.493 54.840 0.166 0.000 0.863 80 L CB 0.164 42.303 42.059 0.133 0.000 1.140 80 L HN 0.618 nan 8.230 nan 0.000 0.463 81 G N 1.807 110.742 108.800 0.224 0.000 2.798 81 G HA2 0.753 4.713 3.960 -0.000 0.000 0.286 81 G HA3 0.753 4.713 3.960 -0.000 0.000 0.286 81 G C -0.945 174.065 174.900 0.184 0.000 1.389 81 G CA -0.282 44.958 45.100 0.234 0.000 0.894 81 G HN 0.583 nan 8.290 nan 0.000 0.488 82 T N -1.775 112.852 114.554 0.122 0.000 2.876 82 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 82 T C -1.505 173.302 174.700 0.178 0.000 1.014 82 T CA -0.710 61.471 62.100 0.135 0.000 0.986 82 T CB 2.715 71.626 68.868 0.071 0.000 1.021 82 T HN 0.470 nan 8.240 nan 0.000 0.458 83 D N 0.673 121.193 120.400 0.200 0.000 2.615 83 D HA 0.398 5.038 4.640 -0.000 0.000 0.267 83 D C -0.693 175.702 176.300 0.158 0.000 1.236 83 D CA -0.720 53.406 54.000 0.209 0.000 0.839 83 D CB 2.114 43.086 40.800 0.287 0.000 1.380 83 D HN 0.635 nan 8.370 nan 0.000 0.433 84 L N 1.018 122.323 121.223 0.136 0.000 2.380 84 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 84 L C -0.223 176.721 176.870 0.124 0.000 1.138 84 L CA -0.473 54.433 54.840 0.111 0.000 0.832 84 L CB 1.074 43.184 42.059 0.086 0.000 1.124 84 L HN 0.084 nan 8.230 nan 0.000 0.454 85 V N 1.837 121.837 119.914 0.142 0.000 2.789 85 V HA 0.570 4.689 4.120 -0.000 0.000 0.311 85 V C -0.206 175.967 176.094 0.132 0.000 1.073 85 V CA -0.520 61.880 62.300 0.167 0.000 0.921 85 V CB 2.117 34.118 31.823 0.297 0.000 1.009 85 V HN 0.914 nan 8.190 nan 0.000 0.426 86 S N 4.056 119.806 115.700 0.083 0.000 2.632 86 S HA 0.818 5.287 4.470 -0.000 0.000 0.289 86 S C -1.106 173.511 174.600 0.028 0.000 1.115 86 S CA -0.766 57.471 58.200 0.062 0.000 0.889 86 S CB 2.058 65.279 63.200 0.036 0.000 1.116 86 S HN 0.533 nan 8.310 nan 0.000 0.486 87 I N 2.213 122.802 120.570 0.031 0.000 2.437 87 I HA 0.341 4.511 4.170 -0.000 0.000 0.279 87 I C -2.060 174.058 176.117 0.001 0.000 1.028 87 I CA -2.429 58.880 61.300 0.015 0.000 1.142 87 I CB 2.053 40.070 38.000 0.028 0.000 1.266 87 I HN 0.469 nan 8.210 nan 0.000 0.461 88 P HA -0.171 nan 4.420 nan 0.000 0.217 88 P C 0.486 177.574 177.300 -0.354 0.000 1.148 88 P CA 1.543 64.530 63.100 -0.189 0.000 0.828 88 P CB 0.036 31.601 31.700 -0.226 0.000 0.783 89 H N -1.162 117.935 119.070 0.044 0.000 2.499 89 H HA 0.498 5.053 4.556 -0.000 0.000 0.262 89 H C 0.968 176.329 175.328 0.056 0.000 1.363 89 H CA -0.046 56.033 56.048 0.051 0.000 1.072 89 H CB 0.082 29.873 29.762 0.048 0.000 1.602 89 H HN 0.108 nan 8.280 nan 0.000 0.526 90 G N 1.093 109.951 108.800 0.097 0.000 3.247 90 G HA2 0.388 4.348 3.960 -0.000 0.000 0.199 90 G HA3 0.388 4.348 3.960 -0.000 0.000 0.199 90 G C -2.704 172.254 174.900 0.098 0.000 1.172 90 G CA -1.166 43.992 45.100 0.098 0.000 0.844 90 G HN 0.007 nan 8.290 nan 0.000 0.619 91 P HA 0.222 nan 4.420 nan 0.000 0.281 91 P C -0.647 176.687 177.300 0.056 0.000 1.249 91 P CA -0.617 62.537 63.100 0.089 0.000 0.810 91 P CB 0.884 32.632 31.700 0.081 0.000 1.008 92 N N 1.390 120.120 118.700 0.051 0.000 2.971 92 N HA 0.211 4.951 4.740 -0.000 0.000 0.294 92 N C -0.583 174.942 175.510 0.025 0.000 1.210 92 N CA -0.291 52.777 53.050 0.030 0.000 1.157 92 N CB -0.288 38.215 38.487 0.026 0.000 1.450 92 N HN 0.197 nan 8.380 nan 0.000 0.527 93 V N -1.036 118.891 119.914 0.021 0.000 3.049 93 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 93 V C -0.424 175.678 176.094 0.012 0.000 1.148 93 V CA -0.690 61.616 62.300 0.010 0.000 0.990 93 V CB 1.851 33.669 31.823 -0.009 0.000 1.039 93 V HN 0.041 nan 8.190 nan 0.000 0.430 94 T N 2.895 117.453 114.554 0.007 0.000 2.848 94 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 94 T C -0.420 174.277 174.700 -0.005 0.000 0.995 94 T CA -0.309 61.801 62.100 0.018 0.000 0.970 94 T CB 1.406 70.290 68.868 0.026 0.000 0.976 94 T HN 1.618 nan 8.240 nan 0.000 0.441 95 V N 1.309 121.220 119.914 -0.006 0.000 2.914 95 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 95 V C -0.334 175.764 176.094 0.007 0.000 1.084 95 V CA -1.588 60.683 62.300 -0.050 0.000 0.963 95 V CB 1.918 33.632 31.823 -0.182 0.000 1.025 95 V HN 0.846 nan 8.190 nan 0.000 0.432 96 R N 2.418 122.916 120.500 -0.003 0.000 2.216 96 R HA 0.743 5.082 4.340 -0.000 0.000 0.332 96 R C -0.202 176.125 176.300 0.044 0.000 1.056 96 R CA 0.428 56.551 56.100 0.039 0.000 0.901 96 R CB 0.568 30.884 30.300 0.026 0.000 1.039 96 R HN 1.236 nan 8.270 nan 0.000 0.456 97 A N 4.389 127.287 122.820 0.130 0.000 2.380 97 A HA 0.413 4.733 4.320 -0.000 0.000 0.315 97 A C -0.878 176.843 177.584 0.227 0.000 1.101 97 A CA -1.078 51.073 52.037 0.190 0.000 0.771 97 A CB 1.105 20.336 19.000 0.385 0.000 1.287 97 A HN 0.800 nan 8.150 nan 0.000 0.436 98 N N 0.418 119.245 118.700 0.212 0.000 2.458 98 N HA 0.269 5.009 4.740 -0.000 0.000 0.258 98 N C -0.838 174.823 175.510 0.251 0.000 1.219 98 N CA 0.819 53.990 53.050 0.202 0.000 0.902 98 N CB 0.441 39.033 38.487 0.175 0.000 1.076 98 N HN 0.525 nan 8.380 nan 0.000 0.455 99 I N 0.755 121.421 120.570 0.160 0.000 2.534 99 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 99 I C -0.350 175.791 176.117 0.039 0.000 1.077 99 I CA -0.949 60.348 61.300 -0.005 0.000 1.051 99 I CB 1.919 39.857 38.000 -0.103 0.000 1.234 99 I HN 0.389 nan 8.210 nan 0.000 0.425 100 A N 5.249 128.046 122.820 -0.040 0.000 2.343 100 A HA 0.700 5.020 4.320 -0.000 0.000 0.305 100 A C 0.487 178.057 177.584 -0.023 0.000 1.308 100 A CA -0.398 51.665 52.037 0.044 0.000 0.949 100 A CB 0.175 19.230 19.000 0.093 0.000 1.148 100 A HN 0.805 nan 8.150 nan 0.000 0.545 101 A N 4.166 127.049 122.820 0.105 0.000 2.545 101 A HA 0.439 4.758 4.320 -0.000 0.000 0.297 101 A C 0.240 177.888 177.584 0.106 0.000 1.340 101 A CA -0.166 51.949 52.037 0.129 0.000 1.016 101 A CB -0.716 18.358 19.000 0.123 0.000 1.122 101 A HN 0.766 nan 8.150 nan 0.000 0.537 102 I N 2.787 123.400 120.570 0.072 0.000 2.505 102 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 102 I C 1.471 177.681 176.117 0.154 0.000 1.104 102 I CA 0.299 61.669 61.300 0.116 0.000 1.387 102 I CB 0.891 38.933 38.000 0.071 0.000 1.404 102 I HN 0.668 nan 8.210 nan 0.000 0.528 103 T N 5.361 120.003 114.554 0.147 0.000 3.010 103 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 103 T C 0.109 174.874 174.700 0.108 0.000 1.020 103 T CA 0.026 62.185 62.100 0.098 0.000 0.938 103 T CB 0.049 68.957 68.868 0.066 0.000 1.049 103 T HN 0.794 nan 8.240 nan 0.000 0.522 104 E N 0.255 120.545 120.200 0.150 0.000 2.388 104 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 104 E C -1.474 175.230 176.600 0.174 0.000 1.019 104 E CA -0.932 55.558 56.400 0.149 0.000 0.806 104 E CB 1.611 31.371 29.700 0.100 0.000 1.246 104 E HN 0.185 nan 8.360 nan 0.000 0.443 105 S N 1.021 116.826 115.700 0.175 0.000 2.615 105 S HA 0.567 5.036 4.470 -0.000 0.000 0.268 105 S C -1.810 172.895 174.600 0.175 0.000 1.146 105 S CA -0.984 57.313 58.200 0.162 0.000 0.818 105 S CB 1.825 65.091 63.200 0.110 0.000 1.111 105 S HN 0.622 nan 8.310 nan 0.000 0.465 106 D N 0.140 120.636 120.400 0.160 0.000 2.788 106 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 106 D C -1.038 175.376 176.300 0.190 0.000 1.236 106 D CA -0.418 53.670 54.000 0.147 0.000 0.898 106 D CB 1.116 41.950 40.800 0.057 0.000 1.401 106 D HN 0.723 nan 8.370 nan 0.000 0.549 107 K N 2.235 122.781 120.400 0.242 0.000 3.071 107 K HA -0.248 4.071 4.320 -0.000 0.000 0.262 107 K C 0.000 176.829 176.600 0.382 0.000 0.977 107 K CA 0.566 57.017 56.287 0.273 0.000 0.721 107 K CB -1.165 31.456 32.500 0.200 0.000 1.293 107 K HN 0.432 nan 8.250 nan 0.000 0.475 108 F N -0.044 120.001 119.950 0.157 0.000 2.479 108 F HA 0.290 4.816 4.527 -0.000 0.000 0.280 108 F C 0.458 176.239 175.800 -0.032 0.000 0.982 108 F CA -0.140 57.905 58.000 0.075 0.000 1.276 108 F CB 0.471 39.393 39.000 -0.130 0.000 1.137 108 F HN -0.039 nan 8.300 nan 0.000 0.660 109 F N 2.561 122.494 119.950 -0.028 0.000 2.456 109 F HA 0.314 4.840 4.527 -0.000 0.000 0.358 109 F C 0.142 175.867 175.800 -0.125 0.000 1.095 109 F CA -0.421 57.382 58.000 -0.328 0.000 1.216 109 F CB 0.351 39.146 39.000 -0.342 0.000 1.125 109 F HN -0.255 nan 8.300 nan 0.000 0.549 110 I N 3.102 123.501 120.570 -0.286 0.000 2.488 110 I HA 0.113 4.283 4.170 -0.000 0.000 0.299 110 I C 0.437 176.167 176.117 -0.645 0.000 0.984 110 I CA -0.706 60.385 61.300 -0.348 0.000 1.250 110 I CB 0.879 38.709 38.000 -0.282 0.000 1.389 110 I HN 0.608 nan 8.210 nan 0.000 0.488 111 N N 3.542 121.589 118.700 -1.088 0.000 2.479 111 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 111 N C 0.782 175.986 175.510 -0.511 0.000 1.232 111 N CA 1.337 53.687 53.050 -1.166 0.000 0.920 111 N CB 0.995 38.780 38.487 -1.169 0.000 1.105 111 N HN 0.925 nan 8.380 nan 0.000 0.444 112 G N 2.179 110.784 108.800 -0.325 0.000 3.274 112 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.313 112 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.313 112 G C 0.693 175.463 174.900 -0.217 0.000 1.295 112 G CA 1.417 46.412 45.100 -0.175 0.000 1.004 112 G HN 1.414 nan 8.290 nan 0.000 0.614 113 S N -0.596 114.966 115.700 -0.230 0.000 4.024 113 S HA -0.525 3.945 4.470 -0.000 0.000 0.420 113 S C 1.373 175.835 174.600 -0.230 0.000 1.771 113 S CA 3.543 61.546 58.200 -0.329 0.000 4.062 113 S CB -1.536 61.199 63.200 -0.776 0.000 0.800 113 S HN 2.871 nan 8.310 nan 0.000 0.459 114 N N -0.061 118.436 118.700 -0.339 0.000 2.967 114 N HA -0.123 4.617 4.740 -0.000 0.000 0.241 114 N C -0.436 174.739 175.510 -0.559 0.000 0.983 114 N CA 1.917 54.767 53.050 -0.332 0.000 0.918 114 N CB -1.689 36.693 38.487 -0.175 0.000 1.109 114 N HN 0.906 nan 8.380 nan 0.000 0.567 115 W N -0.522 120.522 121.300 -0.427 0.000 2.689 115 W HA 0.716 5.375 4.660 -0.000 0.000 0.340 115 W C -0.003 176.404 176.519 -0.186 0.000 1.060 115 W CA -0.649 56.480 57.345 -0.360 0.000 1.218 115 W CB 0.654 29.980 29.460 -0.223 0.000 1.410 115 W HN -0.068 nan 8.180 nan 0.000 0.528 116 E N 1.486 121.801 120.200 0.191 0.000 2.562 116 E HA 0.361 4.711 4.350 -0.000 0.000 0.214 116 E C 0.555 177.357 176.600 0.336 0.000 0.979 116 E CA 0.036 56.462 56.400 0.042 0.000 1.002 116 E CB 1.412 31.069 29.700 -0.072 0.000 1.048 116 E HN 0.655 nan 8.360 nan 0.000 0.488 117 G N 0.023 109.146 108.800 0.538 0.000 2.548 117 G HA2 0.582 4.541 3.960 -0.000 0.000 0.301 117 G HA3 0.582 4.541 3.960 -0.000 0.000 0.301 117 G C -1.787 173.215 174.900 0.170 0.000 1.349 117 G CA -0.699 44.632 45.100 0.384 0.000 0.792 117 G HN 0.061 nan 8.290 nan 0.000 0.481 118 I N -0.258 120.351 120.570 0.064 0.000 2.582 118 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 118 I C -1.564 174.592 176.117 0.065 0.000 1.066 118 I CA -1.208 60.052 61.300 -0.067 0.000 1.053 118 I CB 2.105 40.072 38.000 -0.056 0.000 1.241 118 I HN 0.453 nan 8.210 nan 0.000 0.421 119 L N 7.906 129.101 121.223 -0.046 0.000 2.313 119 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 119 L C 0.042 176.843 176.870 -0.115 0.000 1.028 119 L CA -0.077 54.700 54.840 -0.104 0.000 0.871 119 L CB 0.884 42.732 42.059 -0.352 0.000 1.242 119 L HN 0.620 nan 8.230 nan 0.000 0.434 120 G N 4.941 113.734 108.800 -0.011 0.000 2.356 120 G HA2 0.345 4.304 3.960 -0.000 0.000 0.273 120 G HA3 0.345 4.304 3.960 -0.000 0.000 0.273 120 G C 0.421 175.297 174.900 -0.040 0.000 1.213 120 G CA -0.338 44.757 45.100 -0.009 0.000 0.955 120 G HN 0.728 nan 8.290 nan 0.000 0.454 121 L N 2.020 123.179 121.223 -0.106 0.000 2.693 121 L HA 0.278 4.618 4.340 -0.000 0.000 0.235 121 L C 1.817 178.677 176.870 -0.017 0.000 1.127 121 L CA -0.192 54.544 54.840 -0.174 0.000 0.914 121 L CB -0.001 41.724 42.059 -0.557 0.000 1.193 121 L HN 0.589 nan 8.230 nan 0.000 0.502 122 A N -0.780 122.020 122.820 -0.034 0.000 2.251 122 A HA 0.415 4.735 4.320 -0.000 0.000 0.278 122 A C -0.607 176.782 177.584 -0.326 0.000 1.206 122 A CA -0.116 51.742 52.037 -0.298 0.000 0.822 122 A CB 0.071 18.949 19.000 -0.203 0.000 1.187 122 A HN 0.095 nan 8.150 nan 0.000 0.504 123 Y N -1.723 118.455 120.300 -0.204 0.000 2.334 123 Y HA 0.416 4.966 4.550 -0.000 0.000 0.325 123 Y C 1.703 177.587 175.900 -0.027 0.000 1.308 123 Y CA 0.288 58.346 58.100 -0.071 0.000 1.389 123 Y CB 0.731 39.155 38.460 -0.061 0.000 1.328 123 Y HN 0.656 nan 8.280 nan 0.000 0.532 124 A N 0.366 123.305 122.820 0.199 0.000 2.024 124 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 124 A C 1.974 179.614 177.584 0.093 0.000 1.164 124 A CA 1.881 53.989 52.037 0.120 0.000 0.643 124 A CB -0.825 18.241 19.000 0.110 0.000 0.806 124 A HN 0.959 nan 8.150 nan 0.000 0.451 125 E N 0.187 120.454 120.200 0.113 0.000 2.147 125 E HA -0.206 4.143 4.350 -0.000 0.000 0.199 125 E C 1.537 178.184 176.600 0.079 0.000 1.005 125 E CA 1.728 58.185 56.400 0.095 0.000 0.810 125 E CB -0.294 29.485 29.700 0.133 0.000 0.736 125 E HN 0.836 nan 8.360 nan 0.000 0.460 126 I N -2.541 118.045 120.570 0.026 0.000 3.904 126 I HA 0.396 4.565 4.170 -0.000 0.000 0.333 126 I C 0.500 176.596 176.117 -0.035 0.000 1.361 126 I CA -0.550 60.712 61.300 -0.063 0.000 1.116 126 I CB 0.231 38.021 38.000 -0.351 0.000 1.028 126 I HN -0.069 nan 8.210 nan 0.000 0.398 127 A N 2.108 124.938 122.820 0.016 0.000 2.445 127 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 127 A C 0.098 177.704 177.584 0.036 0.000 1.075 127 A CA -0.240 51.825 52.037 0.047 0.000 0.777 127 A CB 0.350 19.394 19.000 0.073 0.000 1.013 127 A HN 0.379 nan 8.150 nan 0.000 0.493 128 R N 2.142 122.671 120.500 0.049 0.000 2.664 128 R HA 0.392 4.731 4.340 -0.000 0.000 0.286 128 R C -2.239 174.093 176.300 0.053 0.000 0.967 128 R CA -2.552 53.550 56.100 0.004 0.000 0.933 128 R CB 0.574 30.809 30.300 -0.109 0.000 1.146 128 R HN 0.501 nan 8.270 nan 0.000 0.468 129 P HA -0.119 nan 4.420 nan 0.000 0.219 129 P C -0.170 177.137 177.300 0.012 0.000 1.150 129 P CA 1.368 64.474 63.100 0.010 0.000 0.814 129 P CB 0.403 32.121 31.700 0.030 0.000 0.787 130 D N -1.490 118.927 120.400 0.029 0.000 2.825 130 D HA -0.032 4.608 4.640 -0.000 0.000 0.327 130 D C 0.294 176.618 176.300 0.040 0.000 1.277 130 D CA -0.507 53.510 54.000 0.028 0.000 0.950 130 D CB -0.354 40.461 40.800 0.025 0.000 1.438 130 D HN -0.119 nan 8.370 nan 0.000 0.526 131 D N -0.550 119.873 120.400 0.038 0.000 2.350 131 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 131 D C 1.310 177.640 176.300 0.049 0.000 0.968 131 D CA 1.153 55.181 54.000 0.047 0.000 0.894 131 D CB -0.200 40.624 40.800 0.040 0.000 0.909 131 D HN 0.304 nan 8.370 nan 0.000 0.520 132 S N 0.021 115.747 115.700 0.043 0.000 2.507 132 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 132 S C 0.971 175.603 174.600 0.052 0.000 0.988 132 S CA -0.343 57.882 58.200 0.042 0.000 0.944 132 S CB -0.477 62.744 63.200 0.035 0.000 0.762 132 S HN 0.200 nan 8.310 nan 0.000 0.526 133 L N 3.014 124.275 121.223 0.064 0.000 2.312 133 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 133 L C 0.116 177.038 176.870 0.088 0.000 1.091 133 L CA -0.308 54.580 54.840 0.080 0.000 0.846 133 L CB 0.383 42.500 42.059 0.096 0.000 1.219 133 L HN 0.253 nan 8.230 nan 0.000 0.439 134 E N 6.780 127.027 120.200 0.079 0.000 2.415 134 E HA 0.094 4.444 4.350 -0.000 0.000 0.260 134 E C -2.139 174.522 176.600 0.102 0.000 1.016 134 E CA -1.421 55.025 56.400 0.077 0.000 0.924 134 E CB 0.580 30.309 29.700 0.050 0.000 0.961 134 E HN 0.429 nan 8.360 nan 0.000 0.459 135 P HA -0.049 nan 4.420 nan 0.000 0.272 135 P C 0.077 177.464 177.300 0.146 0.000 1.240 135 P CA -0.167 63.019 63.100 0.144 0.000 0.791 135 P CB 0.376 32.147 31.700 0.119 0.000 0.978 136 F N 0.976 120.947 119.950 0.036 0.000 2.091 136 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 136 F C 1.970 177.747 175.800 -0.038 0.000 1.103 136 F CA 1.613 59.590 58.000 -0.038 0.000 1.228 136 F CB -0.660 38.231 39.000 -0.182 0.000 0.984 136 F HN 0.183 nan 8.300 nan 0.000 0.477 137 F N 1.050 120.945 119.950 -0.091 0.000 2.325 137 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 137 F C 1.882 177.587 175.800 -0.159 0.000 1.090 137 F CA 1.637 59.533 58.000 -0.173 0.000 1.392 137 F CB -0.542 38.422 39.000 -0.059 0.000 1.053 137 F HN -0.027 nan 8.300 nan 0.000 0.521 138 D N -0.932 119.476 120.400 0.014 0.000 2.117 138 D HA -0.154 4.485 4.640 -0.000 0.000 0.198 138 D C 2.363 178.574 176.300 -0.147 0.000 0.982 138 D CA 1.572 55.561 54.000 -0.018 0.000 0.828 138 D CB -0.179 40.652 40.800 0.052 0.000 0.967 138 D HN 0.127 nan 8.370 nan 0.000 0.464 139 S N 0.251 115.825 115.700 -0.209 0.000 2.355 139 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 139 S C 1.797 176.171 174.600 -0.377 0.000 1.031 139 S CA 0.322 58.371 58.200 -0.250 0.000 0.993 139 S CB -0.325 62.735 63.200 -0.234 0.000 0.859 139 S HN 0.169 nan 8.310 nan 0.000 0.453 140 L N 2.054 122.902 121.223 -0.625 0.000 1.990 140 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 140 L C 2.208 178.793 176.870 -0.474 0.000 1.072 140 L CA 1.767 56.207 54.840 -0.666 0.000 0.755 140 L CB -0.730 40.741 42.059 -0.980 0.000 0.889 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 V N -0.513 119.112 119.914 -0.481 0.000 2.427 141 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 141 V C 2.637 178.601 176.094 -0.216 0.000 1.051 141 V CA 1.722 63.832 62.300 -0.317 0.000 1.048 141 V CB -0.676 31.012 31.823 -0.226 0.000 0.666 141 V HN 0.435 nan 8.190 nan 0.000 0.456 142 K N -0.132 120.153 120.400 -0.192 0.000 2.026 142 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 142 K C 2.179 178.685 176.600 -0.157 0.000 1.048 142 K CA 1.787 57.987 56.287 -0.145 0.000 0.929 142 K CB -0.139 32.294 32.500 -0.112 0.000 0.713 142 K HN 0.542 nan 8.250 nan 0.000 0.439 143 Q N -0.221 119.475 119.800 -0.173 0.000 2.398 143 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 143 Q C 0.707 176.624 176.000 -0.139 0.000 0.932 143 Q CA 0.680 56.398 55.803 -0.141 0.000 0.916 143 Q CB 0.696 29.354 28.738 -0.133 0.000 1.024 143 Q HN 0.324 nan 8.270 nan 0.000 0.504 144 T N -3.752 110.699 114.554 -0.172 0.000 2.888 144 T HA 0.242 4.592 4.350 -0.000 0.000 0.288 144 T C 0.226 174.825 174.700 -0.169 0.000 1.063 144 T CA -0.826 61.201 62.100 -0.122 0.000 1.010 144 T CB 1.193 69.999 68.868 -0.104 0.000 1.214 144 T HN 0.045 nan 8.240 nan 0.000 0.533 145 H N -0.048 118.995 119.070 -0.046 0.000 2.555 145 H HA 0.273 4.829 4.556 -0.000 0.000 0.283 145 H C 0.192 175.509 175.328 -0.018 0.000 1.037 145 H CA 0.025 56.058 56.048 -0.025 0.000 1.169 145 H CB -0.063 29.696 29.762 -0.005 0.000 1.375 145 H HN 0.279 nan 8.280 nan 0.000 0.582 146 V N 3.902 123.821 119.914 0.008 0.000 2.450 146 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 146 V C -1.733 174.363 176.094 0.003 0.000 1.019 146 V CA -1.156 61.143 62.300 -0.001 0.000 1.062 146 V CB 0.601 32.364 31.823 -0.100 0.000 0.979 146 V HN 0.170 nan 8.190 nan 0.000 0.477 147 P HA -0.036 nan 4.420 nan 0.000 0.266 147 P C 0.005 177.392 177.300 0.145 0.000 1.186 147 P CA 0.017 63.177 63.100 0.100 0.000 0.767 147 P CB 0.277 32.051 31.700 0.123 0.000 0.820 148 N N 2.954 121.751 118.700 0.161 0.000 2.971 148 N HA 0.220 4.960 4.740 -0.000 0.000 0.294 148 N C -0.921 174.792 175.510 0.338 0.000 1.210 148 N CA 0.306 53.536 53.050 0.299 0.000 1.157 148 N CB -1.176 37.442 38.487 0.219 0.000 1.450 148 N HN 0.342 nan 8.380 nan 0.000 0.527 149 L N 2.174 123.655 121.223 0.430 0.000 2.643 149 L HA 0.499 4.839 4.340 -0.000 0.000 0.256 149 L C -1.799 175.198 176.870 0.211 0.000 0.931 149 L CA -0.885 54.046 54.840 0.152 0.000 0.895 149 L CB 0.891 42.983 42.059 0.053 0.000 1.430 149 L HN 0.155 nan 8.230 nan 0.000 0.419 150 F N 1.564 121.427 119.950 -0.145 0.000 2.629 150 F HA 0.939 5.466 4.527 -0.000 0.000 0.316 150 F C -0.796 174.913 175.800 -0.152 0.000 1.081 150 F CA -0.527 57.373 58.000 -0.167 0.000 0.954 150 F CB 1.764 40.570 39.000 -0.322 0.000 1.337 150 F HN 0.451 nan 8.300 nan 0.000 0.474 151 S N 1.518 117.207 115.700 -0.019 0.000 2.570 151 S HA 0.868 5.338 4.470 -0.000 0.000 0.286 151 S C -1.536 173.106 174.600 0.069 0.000 1.099 151 S CA -0.859 57.245 58.200 -0.160 0.000 0.913 151 S CB 1.937 64.875 63.200 -0.437 0.000 1.085 151 S HN 0.856 nan 8.310 nan 0.000 0.480 152 L N 1.480 122.730 121.223 0.045 0.000 2.385 152 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 152 L C -0.527 176.459 176.870 0.193 0.000 0.990 152 L CA -0.386 54.520 54.840 0.109 0.000 0.821 152 L CB 2.131 44.231 42.059 0.069 0.000 1.279 152 L HN 0.765 nan 8.230 nan 0.000 0.412 153 Q N 4.761 124.660 119.800 0.165 0.000 2.456 153 Q HA 0.459 4.799 4.340 -0.000 0.000 0.252 153 Q C -1.560 174.395 176.000 -0.076 0.000 1.042 153 Q CA -0.539 55.328 55.803 0.107 0.000 0.766 153 Q CB 1.225 29.992 28.738 0.047 0.000 1.196 153 Q HN 0.610 nan 8.270 nan 0.000 0.504 154 L N 3.356 124.479 121.223 -0.167 0.000 2.260 154 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 154 L C 0.541 177.346 176.870 -0.108 0.000 1.057 154 L CA -0.606 53.983 54.840 -0.418 0.000 0.811 154 L CB 1.000 42.665 42.059 -0.657 0.000 1.184 154 L HN 0.759 nan 8.230 nan 0.000 0.429 155 c N 2.046 120.656 118.600 0.016 0.000 2.780 155 c HA 0.322 4.892 4.570 -0.000 0.000 0.267 155 c C 1.576 175.742 174.090 0.126 0.000 1.266 155 c CA 0.319 56.690 56.329 0.071 0.000 1.709 155 c CB -0.894 41.644 42.510 0.047 0.000 1.975 155 c HN 1.174 nan 8.230 nan 0.000 0.582 156 G N 1.156 110.121 108.800 0.275 0.000 2.569 156 G HA2 0.076 4.035 3.960 -0.000 0.000 0.259 156 G HA3 0.076 4.035 3.960 -0.000 0.000 0.259 156 G C 0.085 175.035 174.900 0.083 0.000 1.263 156 G CA -0.014 45.203 45.100 0.194 0.000 0.928 156 G HN 0.957 nan 8.290 nan 0.000 0.572 170 V N -0.569 119.277 119.914 -0.113 0.000 3.102 170 V HA 1.132 5.251 4.120 -0.000 0.000 0.312 170 V C 0.078 176.146 176.094 -0.043 0.000 1.135 170 V CA -0.345 61.899 62.300 -0.093 0.000 1.022 170 V CB 1.591 33.272 31.823 -0.236 0.000 1.056 170 V HN 1.275 nan 8.190 nan 0.000 0.436 171 G N -1.005 107.859 108.800 0.105 0.000 2.672 171 G HA2 0.940 4.900 3.960 -0.000 0.000 0.292 171 G HA3 0.940 4.900 3.960 -0.000 0.000 0.292 171 G C -0.492 174.526 174.900 0.198 0.000 1.375 171 G CA -0.307 44.859 45.100 0.109 0.000 0.890 171 G HN 1.718 nan 8.290 nan 0.000 0.476 172 G N -1.240 107.608 108.800 0.080 0.000 2.489 172 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 172 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 172 G C -1.416 173.467 174.900 -0.029 0.000 1.311 172 G CA -0.226 44.859 45.100 -0.025 0.000 0.813 172 G HN 1.100 nan 8.290 nan 0.000 0.480 173 S N -0.179 115.499 115.700 -0.036 0.000 2.571 173 S HA 0.616 5.086 4.470 -0.000 0.000 0.284 173 S C -0.582 174.028 174.600 0.018 0.000 1.128 173 S CA -0.478 57.724 58.200 0.003 0.000 0.970 173 S CB 1.619 64.832 63.200 0.023 0.000 1.039 173 S HN 0.721 nan 8.310 nan 0.000 0.485 174 M N 4.926 124.537 119.600 0.018 0.000 2.072 174 M HA 0.489 4.969 4.480 -0.000 0.000 0.331 174 M C -1.661 174.669 176.300 0.051 0.000 1.004 174 M CA -0.681 54.636 55.300 0.029 0.000 0.952 174 M CB 0.238 32.820 32.600 -0.030 0.000 1.511 174 M HN 0.443 nan 8.290 nan 0.000 0.422 175 I N 6.937 127.545 120.570 0.063 0.000 2.291 175 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 175 I C -0.261 175.846 176.117 -0.016 0.000 1.050 175 I CA -0.442 60.838 61.300 -0.033 0.000 1.245 175 I CB 0.333 38.260 38.000 -0.122 0.000 1.405 175 I HN 0.719 nan 8.210 nan 0.000 0.478 176 I N 5.238 125.823 120.570 0.025 0.000 2.352 176 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 176 I C 1.203 177.366 176.117 0.078 0.000 1.036 176 I CA 0.390 61.784 61.300 0.157 0.000 1.336 176 I CB 1.025 39.136 38.000 0.185 0.000 1.407 176 I HN 0.865 nan 8.210 nan 0.000 0.497 177 G N 3.801 112.702 108.800 0.167 0.000 2.136 177 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.242 177 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.242 177 G C 0.181 175.068 174.900 -0.023 0.000 0.989 177 G CA -0.177 44.992 45.100 0.115 0.000 0.682 177 G HN 1.185 nan 8.290 nan 0.000 0.522 178 G N -1.322 107.347 108.800 -0.217 0.000 2.559 178 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 178 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 178 G C -1.393 173.337 174.900 -0.283 0.000 1.424 178 G CA -0.638 44.238 45.100 -0.373 0.000 0.786 178 G HN 0.750 nan 8.290 nan 0.000 0.485 179 I N 1.143 121.698 120.570 -0.024 0.000 2.418 179 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 179 I C -1.216 175.122 176.117 0.368 0.000 1.008 179 I CA -0.668 60.717 61.300 0.143 0.000 1.104 179 I CB 2.194 40.232 38.000 0.063 0.000 1.264 179 I HN 0.354 nan 8.210 nan 0.000 0.438 180 D N 5.595 126.233 120.400 0.398 0.000 2.280 180 D HA 0.191 4.831 4.640 -0.000 0.000 0.236 180 D C 0.749 177.169 176.300 0.200 0.000 1.082 180 D CA -0.239 54.005 54.000 0.408 0.000 0.834 180 D CB 1.006 42.004 40.800 0.331 0.000 1.100 180 D HN 0.570 nan 8.370 nan 0.000 0.486 181 H N 1.687 120.870 119.070 0.189 0.000 2.547 181 H HA -0.063 4.493 4.556 -0.000 0.000 0.272 181 H C 1.796 176.991 175.328 -0.222 0.000 0.989 181 H CA 0.733 56.751 56.048 -0.050 0.000 1.214 181 H CB 0.534 30.259 29.762 -0.061 0.000 1.389 181 H HN 0.389 nan 8.280 nan 0.000 0.577 182 S N 0.610 116.302 115.700 -0.013 0.000 2.522 182 S HA 0.001 4.470 4.470 -0.000 0.000 0.227 182 S C 1.854 176.373 174.600 -0.136 0.000 0.986 182 S CA 0.162 58.319 58.200 -0.072 0.000 0.929 182 S CB -0.378 62.808 63.200 -0.024 0.000 0.769 182 S HN 0.297 nan 8.310 nan 0.000 0.529 183 L N 0.264 121.350 121.223 -0.229 0.000 2.558 183 L HA 0.305 4.645 4.340 -0.000 0.000 0.225 183 L C 0.440 177.180 176.870 -0.216 0.000 1.128 183 L CA -0.122 54.495 54.840 -0.372 0.000 0.868 183 L CB -0.358 41.173 42.059 -0.880 0.000 1.006 183 L HN 0.573 nan 8.230 nan 0.000 0.454 184 Y N -2.061 118.092 120.300 -0.245 0.000 2.615 184 Y HA 0.672 5.221 4.550 -0.000 0.000 0.341 184 Y C -0.277 175.628 175.900 0.008 0.000 1.089 184 Y CA -1.631 56.436 58.100 -0.055 0.000 1.049 184 Y CB 0.887 39.390 38.460 0.071 0.000 1.296 184 Y HN -0.087 nan 8.280 nan 0.000 0.470 185 T N -0.792 113.838 114.554 0.127 0.000 2.932 185 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 185 T C 0.467 175.274 174.700 0.180 0.000 1.039 185 T CA -0.193 61.932 62.100 0.042 0.000 1.024 185 T CB 1.062 69.959 68.868 0.048 0.000 1.090 185 T HN 2.233 nan 8.240 nan 0.000 0.496 186 G N 1.556 110.423 108.800 0.113 0.000 2.601 186 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.252 186 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.252 186 G C -0.159 174.890 174.900 0.249 0.000 1.294 186 G CA -0.211 44.984 45.100 0.160 0.000 0.912 186 G HN 1.237 nan 8.290 nan 0.000 0.574 187 S N -0.414 115.410 115.700 0.207 0.000 2.578 187 S HA 0.624 5.093 4.470 -0.000 0.000 0.283 187 S C 0.475 175.084 174.600 0.015 0.000 1.195 187 S CA -0.538 57.719 58.200 0.094 0.000 1.050 187 S CB 1.384 64.535 63.200 -0.081 0.000 1.012 187 S HN 0.625 nan 8.310 nan 0.000 0.511 188 L N 2.495 123.605 121.223 -0.187 0.000 2.319 188 L HA 0.325 4.665 4.340 -0.000 0.000 0.280 188 L C -0.967 175.523 176.870 -0.633 0.000 1.099 188 L CA -0.124 54.437 54.840 -0.464 0.000 0.828 188 L CB 0.449 42.120 42.059 -0.647 0.000 1.150 188 L HN 0.647 nan 8.230 nan 0.000 0.442 189 W N 2.800 123.663 121.300 -0.730 0.000 2.573 189 W HA 0.451 5.111 4.660 -0.001 0.000 0.326 189 W C -0.726 175.155 176.519 -1.064 0.000 1.049 189 W CA -0.228 56.560 57.345 -0.928 0.000 1.220 189 W CB 1.187 29.798 29.460 -1.414 0.000 1.373 189 W HN 0.207 nan 8.180 nan 0.000 0.507 190 Y N 1.455 121.581 120.300 -0.291 0.000 2.377 190 Y HA 0.497 5.046 4.550 -0.000 0.000 0.339 190 Y C 0.547 176.617 175.900 0.284 0.000 1.011 190 Y CA -0.763 57.312 58.100 -0.041 0.000 1.093 190 Y CB 2.171 40.590 38.460 -0.067 0.000 1.201 190 Y HN 0.136 nan 8.280 nan 0.000 0.455 191 T N 5.014 119.909 114.554 0.568 0.000 2.855 191 T HA 0.478 4.828 4.350 -0.000 0.000 0.281 191 T C -2.832 172.056 174.700 0.313 0.000 1.007 191 T CA -2.644 59.757 62.100 0.501 0.000 1.009 191 T CB 0.950 70.083 68.868 0.441 0.000 0.983 191 T HN 0.236 nan 8.240 nan 0.000 0.455 192 P HA 0.250 nan 4.420 nan 0.000 0.268 192 P C -0.472 176.936 177.300 0.180 0.000 1.205 192 P CA -0.140 63.065 63.100 0.175 0.000 0.771 192 P CB 0.195 31.979 31.700 0.141 0.000 0.858 193 I N 3.627 124.303 120.570 0.176 0.000 2.421 193 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 193 I C 2.009 178.221 176.117 0.158 0.000 1.089 193 I CA 0.056 61.478 61.300 0.205 0.000 1.354 193 I CB 0.381 38.531 38.000 0.250 0.000 1.413 193 I HN 0.411 nan 8.210 nan 0.000 0.513 194 R N 5.761 126.370 120.500 0.183 0.000 2.115 194 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 194 R C 0.702 177.076 176.300 0.124 0.000 1.111 194 R CA 1.075 57.266 56.100 0.153 0.000 0.976 194 R CB 0.300 30.712 30.300 0.187 0.000 0.870 194 R HN 0.629 nan 8.270 nan 0.000 0.445 195 R N -0.015 120.589 120.500 0.173 0.000 2.594 195 R HA 0.090 4.430 4.340 -0.000 0.000 0.265 195 R C -1.697 174.697 176.300 0.156 0.000 1.070 195 R CA -0.465 55.693 56.100 0.096 0.000 0.909 195 R CB 1.453 31.754 30.300 0.003 0.000 1.243 195 R HN 0.006 nan 8.270 nan 0.000 0.455 196 E N 4.748 124.869 120.200 -0.132 0.000 1.932 196 E HA 0.115 4.464 4.350 -0.000 0.000 0.259 196 E C -0.196 176.294 176.600 -0.182 0.000 1.099 196 E CA -0.105 55.914 56.400 -0.634 0.000 0.970 196 E CB 0.312 29.284 29.700 -1.213 0.000 1.143 196 E HN 0.483 nan 8.360 nan 0.000 0.441 197 W N 1.688 122.895 121.300 -0.156 0.000 4.559 197 W HA 0.190 4.850 4.660 -0.000 0.000 0.172 197 W C -0.157 176.307 176.519 -0.093 0.000 3.305 197 W CA -0.260 57.041 57.345 -0.073 0.000 1.529 197 W CB -0.681 28.730 29.460 -0.080 0.000 1.951 197 W HN 0.060 nan 8.180 nan 0.000 0.514 198 Y N 0.819 120.792 120.300 -0.544 0.000 2.220 198 Y HA 0.180 4.730 4.550 -0.000 0.000 0.347 198 Y C 0.095 175.865 175.900 -0.216 0.000 1.311 198 Y CA 0.005 57.833 58.100 -0.454 0.000 1.593 198 Y CB -0.150 37.906 38.460 -0.674 0.000 1.419 198 Y HN -0.139 nan 8.280 nan 0.000 0.614 199 Y N 0.716 121.186 120.300 0.285 0.000 2.636 199 Y HA 0.109 4.659 4.550 -0.000 0.000 0.334 199 Y C 0.382 176.406 175.900 0.207 0.000 1.286 199 Y CA -0.404 57.884 58.100 0.313 0.000 1.688 199 Y CB -0.380 38.304 38.460 0.373 0.000 1.662 199 Y HN 0.412 nan 8.280 nan 0.000 0.465 200 E N 2.626 122.997 120.200 0.285 0.000 2.289 200 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 200 E C -0.742 176.005 176.600 0.245 0.000 1.032 200 E CA -0.617 55.926 56.400 0.238 0.000 0.854 200 E CB 0.823 30.754 29.700 0.385 0.000 1.046 200 E HN 0.381 nan 8.360 nan 0.000 0.409 201 V N 1.732 121.758 119.914 0.187 0.000 3.155 201 V HA 0.639 4.759 4.120 -0.000 0.000 0.313 201 V C -0.363 175.805 176.094 0.122 0.000 1.162 201 V CA -1.034 61.360 62.300 0.157 0.000 1.048 201 V CB 1.634 33.541 31.823 0.140 0.000 1.092 201 V HN 0.662 nan 8.190 nan 0.000 0.447 202 I N 1.761 122.384 120.570 0.089 0.000 2.410 202 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 202 I C -0.752 175.376 176.117 0.018 0.000 1.009 202 I CA -0.409 60.938 61.300 0.077 0.000 1.111 202 I CB 1.774 39.828 38.000 0.089 0.000 1.262 202 I HN 0.524 nan 8.210 nan 0.000 0.443 203 I N 6.756 127.343 120.570 0.028 0.000 2.395 203 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 203 I C 1.180 177.337 176.117 0.067 0.000 1.023 203 I CA -0.201 61.086 61.300 -0.022 0.000 1.350 203 I CB 1.458 39.432 38.000 -0.044 0.000 1.409 203 I HN 0.483 nan 8.210 nan 0.000 0.507 204 V N 2.696 122.617 119.914 0.012 0.000 3.661 204 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 204 V C 0.522 176.629 176.094 0.021 0.000 1.315 204 V CA 0.063 62.392 62.300 0.048 0.000 1.072 204 V CB -0.111 31.712 31.823 -0.000 0.000 0.830 204 V HN 0.879 nan 8.190 nan 0.000 0.443 205 R N -0.395 120.036 120.500 -0.115 0.000 2.634 205 R HA 0.672 5.012 4.340 -0.000 0.000 0.263 205 R C -2.480 173.586 176.300 -0.391 0.000 1.060 205 R CA -0.377 55.562 56.100 -0.268 0.000 0.898 205 R CB 2.617 32.551 30.300 -0.609 0.000 1.253 205 R HN 0.048 nan 8.270 nan 0.000 0.461 206 V N 2.669 122.275 119.914 -0.513 0.000 2.638 206 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 206 V C -0.774 175.217 176.094 -0.173 0.000 1.052 206 V CA -0.713 61.343 62.300 -0.406 0.000 0.885 206 V CB 1.986 33.402 31.823 -0.678 0.000 0.999 206 V HN 0.792 nan 8.190 nan 0.000 0.424 207 E N 4.239 124.398 120.200 -0.068 0.000 2.288 207 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 207 E C -1.482 175.110 176.600 -0.014 0.000 0.885 207 E CA -0.853 55.533 56.400 -0.024 0.000 0.767 207 E CB 2.706 32.425 29.700 0.031 0.000 1.220 207 E HN 0.386 nan 8.360 nan 0.000 0.427 208 I N 2.889 123.460 120.570 0.002 0.000 2.382 208 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 208 I C -0.125 176.020 176.117 0.046 0.000 1.002 208 I CA -0.749 60.568 61.300 0.029 0.000 1.135 208 I CB 0.791 38.805 38.000 0.023 0.000 1.288 208 I HN 0.588 nan 8.210 nan 0.000 0.448 209 N N 5.101 123.844 118.700 0.072 0.000 2.714 209 N HA -0.214 4.526 4.740 -0.000 0.000 0.252 209 N C 1.258 176.794 175.510 0.045 0.000 1.014 209 N CA 1.361 54.454 53.050 0.071 0.000 0.735 209 N CB -0.737 37.798 38.487 0.080 0.000 0.924 209 N HN 1.125 nan 8.380 nan 0.000 0.540 210 G N -1.063 107.758 108.800 0.035 0.000 2.220 210 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 210 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 210 G C -0.018 174.886 174.900 0.007 0.000 0.977 210 G CA 0.728 45.842 45.100 0.025 0.000 0.634 210 G HN 0.696 nan 8.290 nan 0.000 0.539 211 Q N 0.995 120.798 119.800 0.006 0.000 2.314 211 Q HA 0.424 4.764 4.340 -0.000 0.000 0.257 211 Q C -0.297 175.693 176.000 -0.017 0.000 0.975 211 Q CA -0.614 55.186 55.803 -0.006 0.000 0.933 211 Q CB 0.519 29.256 28.738 -0.001 0.000 1.195 211 Q HN 0.268 nan 8.270 nan 0.000 0.426 212 D N 3.522 123.903 120.400 -0.032 0.000 2.458 212 D HA -0.087 4.552 4.640 -0.000 0.000 0.243 212 D C 0.623 176.918 176.300 -0.008 0.000 1.146 212 D CA 0.007 53.982 54.000 -0.042 0.000 0.877 212 D CB 0.932 41.695 40.800 -0.062 0.000 1.176 212 D HN 0.590 nan 8.370 nan 0.000 0.461 213 L N 3.453 124.686 121.223 0.018 0.000 2.275 213 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 213 L C 1.179 178.099 176.870 0.083 0.000 1.119 213 L CA 1.073 55.952 54.840 0.066 0.000 0.790 213 L CB -0.981 41.149 42.059 0.118 0.000 0.919 213 L HN 0.812 nan 8.230 nan 0.000 0.443 214 K N -0.769 119.681 120.400 0.083 0.000 3.239 214 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 214 K C -0.458 176.147 176.600 0.009 0.000 1.083 214 K CA 0.812 57.116 56.287 0.028 0.000 0.782 214 K CB -1.278 31.222 32.500 0.000 0.000 1.290 214 K HN 0.305 nan 8.250 nan 0.000 0.474 215 M N 0.696 120.300 119.600 0.007 0.000 2.591 215 M HA 0.286 4.766 4.480 -0.000 0.000 0.306 215 M C -0.705 175.447 176.300 -0.245 0.000 1.190 215 M CA -0.994 54.221 55.300 -0.142 0.000 0.889 215 M CB 1.484 33.943 32.600 -0.235 0.000 1.728 215 M HN 0.266 nan 8.290 nan 0.000 0.458 216 D N 1.541 121.801 120.400 -0.233 0.000 2.533 216 D HA -0.034 4.606 4.640 -0.000 0.000 0.236 216 D C 1.102 177.179 176.300 -0.372 0.000 1.137 216 D CA 0.070 53.939 54.000 -0.218 0.000 0.867 216 D CB 0.972 41.675 40.800 -0.162 0.000 1.170 216 D HN 0.875 nan 8.370 nan 0.000 0.474 217 c N 3.820 122.274 118.600 -0.242 0.000 2.437 217 c HA 0.056 4.626 4.570 -0.000 0.000 0.283 217 c C 2.071 176.069 174.090 -0.153 0.000 1.424 217 c CA -0.190 56.010 56.329 -0.215 0.000 1.782 217 c CB -0.574 41.969 42.510 0.054 0.000 1.833 217 c HN 0.600 nan 8.230 nan 0.000 0.532 218 K N 1.016 121.346 120.400 -0.117 0.000 2.152 218 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 218 K C 2.105 178.688 176.600 -0.028 0.000 1.048 218 K CA 1.612 57.884 56.287 -0.025 0.000 0.933 218 K CB -0.183 32.304 32.500 -0.021 0.000 0.721 218 K HN 0.574 nan 8.250 nan 0.000 0.447 219 E N 0.185 120.264 120.200 -0.202 0.000 2.160 219 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 219 E C 1.818 178.403 176.600 -0.026 0.000 0.991 219 E CA 1.375 57.676 56.400 -0.165 0.000 0.810 219 E CB -0.260 29.252 29.700 -0.314 0.000 0.742 219 E HN 0.572 nan 8.360 nan 0.000 0.466 220 Y N 0.528 120.872 120.300 0.073 0.000 2.457 220 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 220 Y C 1.487 177.428 175.900 0.068 0.000 1.125 220 Y CA 0.262 58.396 58.100 0.055 0.000 1.254 220 Y CB 0.209 38.680 38.460 0.019 0.000 1.012 220 Y HN 0.011 nan 8.280 nan 0.000 0.555 221 N N -0.907 117.929 118.700 0.226 0.000 2.282 221 N HA -0.018 4.722 4.740 -0.000 0.000 0.240 221 N C -1.061 174.574 175.510 0.207 0.000 1.182 221 N CA -0.058 53.105 53.050 0.188 0.000 0.874 221 N CB 0.311 38.911 38.487 0.189 0.000 1.126 221 N HN 0.190 nan 8.380 nan 0.000 0.516 222 Y N 3.146 123.476 120.300 0.050 0.000 2.425 222 Y HA 0.127 4.677 4.550 -0.000 0.000 0.347 222 Y C 0.503 176.345 175.900 -0.096 0.000 0.976 222 Y CA -1.049 57.044 58.100 -0.012 0.000 1.190 222 Y CB 0.436 38.908 38.460 0.021 0.000 1.136 222 Y HN 0.017 nan 8.280 nan 0.000 0.517 223 D N 3.743 123.740 120.400 -0.671 0.000 2.395 223 D HA 0.115 4.755 4.640 -0.000 0.000 0.213 223 D C -0.625 175.494 176.300 -0.301 0.000 1.110 223 D CA -0.087 53.455 54.000 -0.764 0.000 0.835 223 D CB 0.010 40.011 40.800 -1.331 0.000 0.965 223 D HN 0.577 nan 8.370 nan 0.000 0.505 224 K N -1.864 118.460 120.400 -0.127 0.000 2.625 224 K HA 0.568 4.888 4.320 -0.000 0.000 0.284 224 K C -1.598 174.990 176.600 -0.021 0.000 0.984 224 K CA -0.774 55.527 56.287 0.023 0.000 0.865 224 K CB 1.208 33.717 32.500 0.014 0.000 1.468 224 K HN -0.175 nan 8.250 nan 0.000 0.407 225 S N 1.538 117.258 115.700 0.034 0.000 2.502 225 S HA 0.700 5.170 4.470 -0.000 0.000 0.304 225 S C -0.421 174.180 174.600 0.001 0.000 1.097 225 S CA -0.845 57.360 58.200 0.009 0.000 1.045 225 S CB 0.591 63.822 63.200 0.051 0.000 1.019 225 S HN 0.602 nan 8.310 nan 0.000 0.481 226 I N -0.941 119.606 120.570 -0.039 0.000 2.969 226 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 226 I C -1.392 174.771 176.117 0.077 0.000 1.149 226 I CA -1.305 59.995 61.300 0.000 0.000 1.008 226 I CB 1.896 39.792 38.000 -0.173 0.000 1.232 226 I HN 0.273 nan 8.210 nan 0.000 0.435 227 V N 2.749 122.777 119.914 0.191 0.000 2.350 227 V HA 0.425 4.545 4.120 -0.000 0.000 0.276 227 V C -0.915 175.335 176.094 0.260 0.000 1.028 227 V CA 0.064 62.499 62.300 0.226 0.000 0.860 227 V CB 0.869 32.831 31.823 0.231 0.000 0.990 227 V HN 0.750 nan 8.190 nan 0.000 0.453 228 D N 2.979 123.482 120.400 0.171 0.000 2.358 228 D HA 0.210 4.849 4.640 -0.000 0.000 0.253 228 D C 1.136 177.489 176.300 0.090 0.000 1.288 228 D CA -0.001 54.073 54.000 0.123 0.000 0.950 228 D CB 1.823 42.658 40.800 0.058 0.000 1.197 228 D HN 0.479 nan 8.370 nan 0.000 0.550 229 S N 1.289 117.029 115.700 0.068 0.000 2.442 229 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 229 S C 1.847 176.469 174.600 0.036 0.000 1.007 229 S CA 0.862 59.084 58.200 0.036 0.000 0.965 229 S CB -0.054 63.121 63.200 -0.042 0.000 0.773 229 S HN 0.395 nan 8.310 nan 0.000 0.504 230 G N 0.296 109.099 108.800 0.005 0.000 2.920 230 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 230 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 230 G C 0.141 175.039 174.900 -0.004 0.000 1.159 230 G CA 0.110 45.194 45.100 -0.027 0.000 0.784 230 G HN 0.487 nan 8.290 nan 0.000 0.535 231 T N 0.167 114.735 114.554 0.023 0.000 2.779 231 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 231 T C 1.321 176.048 174.700 0.046 0.000 0.987 231 T CA -0.371 61.742 62.100 0.021 0.000 0.966 231 T CB 1.903 70.775 68.868 0.005 0.000 0.933 231 T HN -0.034 nan 8.240 nan 0.000 0.442 232 T N 3.291 117.869 114.554 0.040 0.000 2.737 232 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 232 T C 1.080 175.806 174.700 0.043 0.000 1.038 232 T CA 1.058 63.189 62.100 0.052 0.000 1.144 232 T CB -0.063 68.826 68.868 0.035 0.000 0.866 232 T HN 0.390 nan 8.240 nan 0.000 0.434 233 N N 0.940 119.648 118.700 0.014 0.000 2.476 233 N HA 0.402 5.142 4.740 -0.000 0.000 0.275 233 N C -0.820 174.690 175.510 -0.000 0.000 1.190 233 N CA -0.792 52.252 53.050 -0.009 0.000 0.977 233 N CB 0.498 38.957 38.487 -0.046 0.000 1.200 233 N HN 0.082 nan 8.380 nan 0.000 0.515 234 L N 1.316 122.533 121.223 -0.011 0.000 2.325 234 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 234 L C -0.233 176.625 176.870 -0.020 0.000 1.089 234 L CA 0.091 54.929 54.840 -0.003 0.000 0.836 234 L CB -0.180 41.879 42.059 0.000 0.000 1.184 234 L HN 0.346 nan 8.230 nan 0.000 0.444 235 R N 6.054 126.541 120.500 -0.022 0.000 2.407 235 R HA 0.695 5.035 4.340 -0.000 0.000 0.303 235 R C -1.195 175.102 176.300 -0.005 0.000 0.981 235 R CA -0.746 55.330 56.100 -0.041 0.000 0.905 235 R CB 1.356 31.614 30.300 -0.071 0.000 1.099 235 R HN 0.615 nan 8.270 nan 0.000 0.459 236 L N 3.533 124.774 121.223 0.031 0.000 2.370 236 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 236 L C -2.361 174.564 176.870 0.091 0.000 1.002 236 L CA -2.777 52.123 54.840 0.101 0.000 0.818 236 L CB 2.412 44.600 42.059 0.215 0.000 1.325 236 L HN 0.278 nan 8.230 nan 0.000 0.418 237 P HA -0.014 nan 4.420 nan 0.000 0.266 237 P C 0.242 177.641 177.300 0.164 0.000 1.195 237 P CA -0.063 63.102 63.100 0.109 0.000 0.768 237 P CB 0.711 32.508 31.700 0.162 0.000 0.838 238 K N 3.839 124.321 120.400 0.137 0.000 2.032 238 K HA -0.299 4.020 4.320 -0.000 0.000 0.218 238 K C 1.808 178.534 176.600 0.209 0.000 1.054 238 K CA 2.194 58.583 56.287 0.170 0.000 0.941 238 K CB -0.242 32.332 32.500 0.124 0.000 0.720 238 K HN 0.232 nan 8.250 nan 0.000 0.449 239 K N -0.057 120.436 120.400 0.156 0.000 2.103 239 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 239 K C 1.875 178.553 176.600 0.130 0.000 1.048 239 K CA 1.633 57.989 56.287 0.114 0.000 0.930 239 K CB 0.075 32.613 32.500 0.063 0.000 0.716 239 K HN 0.089 nan 8.250 nan 0.000 0.444 240 V N 0.755 120.774 119.914 0.174 0.000 2.379 240 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 240 V C 1.974 178.185 176.094 0.196 0.000 1.044 240 V CA 1.628 64.051 62.300 0.204 0.000 1.036 240 V CB -0.620 31.365 31.823 0.270 0.000 0.664 240 V HN 0.305 nan 8.190 nan 0.000 0.453 241 F N 1.572 121.572 119.950 0.083 0.000 2.095 241 F HA -0.179 4.347 4.527 -0.000 0.000 0.298 241 F C 2.512 178.359 175.800 0.080 0.000 1.104 241 F CA 1.984 60.032 58.000 0.081 0.000 1.232 241 F CB -0.241 38.806 39.000 0.078 0.000 0.987 241 F HN 0.119 nan 8.300 nan 0.000 0.475 242 E N 0.639 120.872 120.200 0.055 0.000 2.077 242 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 242 E C 2.433 178.955 176.600 -0.130 0.000 0.989 242 E CA 1.229 57.584 56.400 -0.075 0.000 0.800 242 E CB -0.949 28.789 29.700 0.063 0.000 0.746 242 E HN 0.514 nan 8.360 nan 0.000 0.452 243 A N 1.582 124.372 122.820 -0.050 0.000 1.898 243 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 243 A C 2.449 179.984 177.584 -0.081 0.000 1.181 243 A CA 2.023 54.032 52.037 -0.046 0.000 0.620 243 A CB -0.600 18.410 19.000 0.015 0.000 0.819 243 A HN 0.268 nan 8.150 nan 0.000 0.442 244 A N -0.573 122.197 122.820 -0.084 0.000 1.883 244 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 244 A C 2.251 179.738 177.584 -0.161 0.000 1.186 244 A CA 1.890 53.871 52.037 -0.093 0.000 0.624 244 A CB -1.049 17.917 19.000 -0.057 0.000 0.822 244 A HN 0.398 nan 8.150 nan 0.000 0.444 245 V N 0.267 119.989 119.914 -0.320 0.000 2.343 245 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 245 V C 2.569 178.405 176.094 -0.430 0.000 1.051 245 V CA 2.428 64.485 62.300 -0.406 0.000 1.036 245 V CB -0.626 30.828 31.823 -0.615 0.000 0.654 245 V HN 0.704 nan 8.190 nan 0.000 0.451 246 K N -0.245 119.965 120.400 -0.317 0.000 2.032 246 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 246 K C 2.476 178.952 176.600 -0.206 0.000 1.048 246 K CA 1.944 58.076 56.287 -0.257 0.000 0.927 246 K CB -0.327 32.075 32.500 -0.164 0.000 0.712 246 K HN 0.406 nan 8.250 nan 0.000 0.441 247 S N 0.323 115.936 115.700 -0.144 0.000 2.368 247 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 247 S C 1.898 176.463 174.600 -0.058 0.000 1.029 247 S CA 1.031 59.181 58.200 -0.083 0.000 0.988 247 S CB -0.201 62.972 63.200 -0.046 0.000 0.838 247 S HN 0.345 nan 8.310 nan 0.000 0.462 248 I N 1.020 121.553 120.570 -0.062 0.000 2.252 248 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 248 I C 2.578 178.706 176.117 0.018 0.000 1.102 248 I CA 1.068 62.412 61.300 0.073 0.000 1.385 248 I CB -0.272 37.856 38.000 0.213 0.000 1.064 248 I HN 0.235 nan 8.210 nan 0.000 0.414 249 K N 0.968 121.162 120.400 -0.344 0.000 2.044 249 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 249 K C 2.286 178.802 176.600 -0.140 0.000 1.049 249 K CA 1.750 57.790 56.287 -0.411 0.000 0.927 249 K CB -0.315 31.785 32.500 -0.667 0.000 0.713 249 K HN 0.332 nan 8.250 nan 0.000 0.443 250 A N 1.392 124.135 122.820 -0.128 0.000 1.858 250 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 250 A C 2.378 179.942 177.584 -0.032 0.000 1.190 250 A CA 1.999 53.992 52.037 -0.074 0.000 0.617 250 A CB -0.831 18.128 19.000 -0.068 0.000 0.827 250 A HN 0.367 nan 8.150 nan 0.000 0.443 251 A N 0.059 122.880 122.820 0.002 0.000 1.940 251 A HA -0.071 4.248 4.320 -0.000 0.000 0.219 251 A C 2.234 179.827 177.584 0.015 0.000 1.176 251 A CA 2.218 54.275 52.037 0.033 0.000 0.631 251 A CB -0.762 18.292 19.000 0.090 0.000 0.814 251 A HN 1.117 nan 8.150 nan 0.000 0.446 252 S N -0.205 115.508 115.700 0.023 0.000 2.614 252 S HA 0.092 4.562 4.470 -0.000 0.000 0.230 252 S C 1.353 175.901 174.600 -0.088 0.000 0.952 252 S CA 0.637 58.790 58.200 -0.079 0.000 0.949 252 S CB -0.441 62.724 63.200 -0.058 0.000 0.786 252 S HN 0.769 nan 8.310 nan 0.000 0.478 253 S N 1.730 117.389 115.700 -0.067 0.000 2.507 253 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 253 S C 1.896 176.425 174.600 -0.119 0.000 0.988 253 S CA 1.129 59.276 58.200 -0.089 0.000 0.944 253 S CB -1.404 61.754 63.200 -0.070 0.000 0.762 253 S HN 0.774 nan 8.310 nan 0.000 0.526 254 T N -0.565 113.920 114.554 -0.116 0.000 2.929 254 T HA 0.018 4.368 4.350 -0.000 0.000 0.271 254 T C 0.450 175.063 174.700 -0.146 0.000 1.085 254 T CA 0.699 62.734 62.100 -0.108 0.000 1.125 254 T CB -0.435 68.383 68.868 -0.084 0.000 0.874 254 T HN 0.612 nan 8.240 nan 0.000 0.494 255 E N 0.712 120.769 120.200 -0.239 0.000 2.222 255 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 255 E C -0.946 175.195 176.600 -0.764 0.000 0.884 255 E CA -1.108 55.050 56.400 -0.402 0.000 0.764 255 E CB 1.447 30.982 29.700 -0.276 0.000 1.169 255 E HN 0.013 nan 8.360 nan 0.000 0.413 256 K N 2.394 122.397 120.400 -0.660 0.000 2.182 256 K HA 0.504 4.824 4.320 -0.000 0.000 0.262 256 K C -0.766 175.441 176.600 -0.654 0.000 0.957 256 K CA -0.378 55.587 56.287 -0.537 0.000 0.842 256 K CB 0.788 33.166 32.500 -0.205 0.000 1.099 256 K HN 0.383 nan 8.250 nan 0.000 0.438 257 F N 1.753 121.773 119.950 0.117 0.000 2.575 257 F HA 0.447 4.974 4.527 -0.000 0.000 0.330 257 F C -1.664 174.202 175.800 0.110 0.000 1.056 257 F CA -2.384 55.596 58.000 -0.032 0.000 0.964 257 F CB 0.948 39.730 39.000 -0.363 0.000 1.258 257 F HN 0.297 nan 8.300 nan 0.000 0.484 258 P HA 0.093 nan 4.420 nan 0.000 0.272 258 P C 0.039 177.542 177.300 0.338 0.000 1.223 258 P CA -0.071 63.163 63.100 0.223 0.000 0.784 258 P CB 0.698 32.483 31.700 0.142 0.000 0.923 259 D N 1.887 122.479 120.400 0.320 0.000 2.158 259 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 259 D C 2.152 178.650 176.300 0.330 0.000 0.995 259 D CA 1.948 56.176 54.000 0.381 0.000 0.846 259 D CB -0.710 40.233 40.800 0.239 0.000 0.941 259 D HN 0.598 nan 8.370 nan 0.000 0.456 260 G N 0.270 109.205 108.800 0.225 0.000 2.475 260 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 260 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 260 G C 1.465 176.461 174.900 0.159 0.000 1.125 260 G CA 0.555 45.759 45.100 0.174 0.000 0.755 260 G HN 0.294 nan 8.290 nan 0.000 0.565 261 F N 0.441 120.375 119.950 -0.026 0.000 2.134 261 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 261 F C 2.179 177.857 175.800 -0.204 0.000 1.097 261 F CA 1.257 59.131 58.000 -0.210 0.000 1.264 261 F CB -0.353 38.361 39.000 -0.475 0.000 1.001 261 F HN 0.234 nan 8.300 nan 0.000 0.479 262 W N 0.439 121.675 121.300 -0.106 0.000 2.595 262 W HA 0.039 4.699 4.660 -0.000 0.000 0.257 262 W C 1.631 178.231 176.519 0.136 0.000 1.267 262 W CA 0.365 57.551 57.345 -0.264 0.000 1.300 262 W CB -0.383 29.014 29.460 -0.106 0.000 1.120 262 W HN 0.001 nan 8.180 nan 0.000 0.618 263 L N 0.159 121.565 121.223 0.306 0.000 2.592 263 L HA 0.334 4.674 4.340 -0.000 0.000 0.227 263 L C 1.908 178.888 176.870 0.184 0.000 1.127 263 L CA 0.581 55.593 54.840 0.288 0.000 0.884 263 L CB -0.717 41.469 42.059 0.213 0.000 1.065 263 L HN 0.211 nan 8.230 nan 0.000 0.457 264 G N 0.489 109.365 108.800 0.127 0.000 2.162 264 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G C 0.683 175.618 174.900 0.060 0.000 0.976 264 G CA 0.535 45.674 45.100 0.066 0.000 0.655 264 G HN 0.519 nan 8.290 nan 0.000 0.533 265 E N -0.824 119.422 120.200 0.075 0.000 2.489 265 E HA 0.218 4.567 4.350 -0.000 0.000 0.193 265 E C 0.820 177.464 176.600 0.074 0.000 1.057 265 E CA 0.673 57.118 56.400 0.074 0.000 0.866 265 E CB 0.290 30.041 29.700 0.085 0.000 0.916 265 E HN 0.512 nan 8.360 nan 0.000 0.500 266 Q N 0.489 120.343 119.800 0.090 0.000 2.320 266 Q HA 0.286 4.626 4.340 -0.000 0.000 0.272 266 Q C -1.729 174.357 176.000 0.143 0.000 1.023 266 Q CA -0.344 55.518 55.803 0.099 0.000 0.855 266 Q CB 1.291 30.093 28.738 0.106 0.000 1.367 266 Q HN 0.002 nan 8.270 nan 0.000 0.406 267 L N 2.594 123.865 121.223 0.080 0.000 2.417 267 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 267 L C -0.327 176.521 176.870 -0.036 0.000 1.158 267 L CA -0.810 54.068 54.840 0.064 0.000 0.819 267 L CB 1.066 43.124 42.059 -0.003 0.000 1.112 267 L HN 0.445 nan 8.230 nan 0.000 0.458 268 V N 1.140 120.972 119.914 -0.137 0.000 2.581 268 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 268 V C -0.352 175.476 176.094 -0.442 0.000 1.041 268 V CA -0.452 61.545 62.300 -0.506 0.000 0.907 268 V CB 1.875 33.031 31.823 -1.112 0.000 0.994 268 V HN 0.860 nan 8.190 nan 0.000 0.442 269 c N 3.589 121.821 118.600 -0.614 0.000 2.712 269 c HA 0.706 5.276 4.570 -0.000 0.000 0.308 269 c C -0.975 172.787 174.090 -0.545 0.000 1.201 269 c CA -1.021 55.083 56.329 -0.375 0.000 1.554 269 c CB 1.668 44.051 42.510 -0.212 0.000 2.117 269 c HN 0.877 nan 8.230 nan 0.000 0.480 270 W N 1.007 122.313 121.300 0.010 0.000 3.033 270 W HA 0.409 5.069 4.660 -0.000 0.000 0.336 270 W C -0.179 176.338 176.519 -0.003 0.000 1.173 270 W CA -0.481 56.866 57.345 0.002 0.000 1.185 270 W CB 1.249 30.702 29.460 -0.013 0.000 1.425 270 W HN 0.740 nan 8.180 nan 0.000 0.536 271 Q N 1.493 121.429 119.800 0.228 0.000 2.326 271 Q HA 0.210 4.550 4.340 -0.000 0.000 0.314 271 Q C 0.397 176.478 176.000 0.135 0.000 1.091 271 Q CA 0.368 56.251 55.803 0.134 0.000 0.974 271 Q CB 0.748 29.550 28.738 0.106 0.000 1.220 271 Q HN 0.444 nan 8.270 nan 0.000 0.398 272 A N 3.017 125.891 122.820 0.089 0.000 2.546 272 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 272 A C 1.219 178.851 177.584 0.080 0.000 1.063 272 A CA 0.627 52.712 52.037 0.081 0.000 0.757 272 A CB -0.656 18.375 19.000 0.051 0.000 0.991 272 A HN 1.341 nan 8.150 nan 0.000 0.503 273 G N 1.640 110.497 108.800 0.094 0.000 2.179 273 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 273 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 273 G C 0.869 175.796 174.900 0.045 0.000 0.977 273 G CA 1.422 46.572 45.100 0.083 0.000 0.641 273 G HN 2.146 nan 8.290 nan 0.000 0.533 274 T N -1.460 113.106 114.554 0.019 0.000 3.145 274 T HA 0.411 4.761 4.350 -0.000 0.000 0.255 274 T C 0.866 175.391 174.700 -0.292 0.000 1.039 274 T CA 0.917 62.985 62.100 -0.054 0.000 0.928 274 T CB 0.222 69.104 68.868 0.023 0.000 1.029 274 T HN 0.370 nan 8.240 nan 0.000 0.554 275 T N 6.031 120.330 114.554 -0.425 0.000 2.831 275 T HA 0.163 4.513 4.350 -0.000 0.000 0.291 275 T C -2.200 171.776 174.700 -1.206 0.000 0.981 275 T CA -0.576 60.858 62.100 -1.109 0.000 1.174 275 T CB 0.669 68.761 68.868 -1.294 0.000 0.929 275 T HN 0.260 nan 8.240 nan 0.000 0.532 276 P HA 0.123 nan 4.420 nan 0.000 0.225 276 P C 0.170 177.279 177.300 -0.318 0.000 1.813 276 P CA -0.373 62.371 63.100 -0.593 0.000 1.013 276 P CB -0.279 31.145 31.700 -0.462 0.000 1.961 277 W N 2.253 123.478 121.300 -0.126 0.000 2.342 277 W HA -0.261 4.399 4.660 -0.000 0.000 0.297 277 W C 2.127 178.712 176.519 0.109 0.000 1.213 277 W CA 1.447 58.783 57.345 -0.015 0.000 1.251 277 W CB -1.403 28.023 29.460 -0.055 0.000 1.136 277 W HN 0.295 nan 8.180 nan 0.000 0.526 278 N N 1.708 120.577 118.700 0.281 0.000 2.364 278 N HA -0.202 4.537 4.740 -0.000 0.000 0.183 278 N C 1.427 177.011 175.510 0.124 0.000 1.022 278 N CA 1.955 55.118 53.050 0.188 0.000 0.883 278 N CB -1.050 37.501 38.487 0.105 0.000 0.965 278 N HN 0.435 nan 8.380 nan 0.000 0.438 279 I N -4.150 116.457 120.570 0.062 0.000 3.059 279 I HA 0.232 4.402 4.170 -0.000 0.000 0.270 279 I C -0.392 175.687 176.117 -0.064 0.000 1.238 279 I CA -0.074 61.191 61.300 -0.059 0.000 1.478 279 I CB -0.191 37.695 38.000 -0.190 0.000 1.097 279 I HN -0.162 nan 8.210 nan 0.000 0.455 280 F N 3.694 123.754 119.950 0.183 0.000 2.385 280 F HA 0.541 5.067 4.527 -0.000 0.000 0.336 280 F C -1.968 174.007 175.800 0.291 0.000 1.100 280 F CA -2.594 55.582 58.000 0.292 0.000 1.116 280 F CB 0.589 39.771 39.000 0.303 0.000 1.166 280 F HN -0.121 nan 8.300 nan 0.000 0.511 281 P HA 0.185 nan 4.420 nan 0.000 0.278 281 P C -0.723 176.843 177.300 0.442 0.000 1.266 281 P CA -0.270 63.055 63.100 0.375 0.000 0.807 281 P CB 1.679 33.546 31.700 0.279 0.000 1.094 282 V N 1.834 121.922 119.914 0.290 0.000 2.732 282 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 282 V C 0.613 176.827 176.094 0.200 0.000 1.060 282 V CA -0.315 62.136 62.300 0.252 0.000 1.038 282 V CB 0.538 32.454 31.823 0.156 0.000 1.003 282 V HN 0.325 nan 8.190 nan 0.000 0.481 283 I N 3.343 124.020 120.570 0.180 0.000 2.436 283 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 283 I C -0.336 175.796 176.117 0.024 0.000 1.010 283 I CA -0.104 61.238 61.300 0.070 0.000 1.098 283 I CB 2.026 40.039 38.000 0.021 0.000 1.266 283 I HN 0.480 nan 8.210 nan 0.000 0.434 284 S N 6.978 122.656 115.700 -0.038 0.000 2.502 284 S HA 0.656 5.126 4.470 -0.000 0.000 0.304 284 S C -0.520 173.981 174.600 -0.165 0.000 1.097 284 S CA -0.636 57.488 58.200 -0.127 0.000 1.045 284 S CB 1.522 64.626 63.200 -0.161 0.000 1.019 284 S HN 0.346 nan 8.310 nan 0.000 0.481 285 L N 3.356 124.421 121.223 -0.264 0.000 2.313 285 L HA 0.524 4.864 4.340 -0.000 0.000 0.283 285 L C -1.266 175.358 176.870 -0.410 0.000 1.013 285 L CA -0.849 53.819 54.840 -0.287 0.000 0.816 285 L CB 0.669 42.547 42.059 -0.303 0.000 1.236 285 L HN 0.594 nan 8.230 nan 0.000 0.419 286 Y N 3.705 123.741 120.300 -0.441 0.000 2.313 286 Y HA 0.518 5.068 4.550 -0.000 0.000 0.332 286 Y C 0.132 175.729 175.900 -0.505 0.000 1.071 286 Y CA -0.317 57.493 58.100 -0.484 0.000 1.169 286 Y CB 1.127 39.347 38.460 -0.401 0.000 1.192 286 Y HN 0.351 nan 8.280 nan 0.000 0.487 287 L N 4.043 124.881 121.223 -0.642 0.000 2.342 287 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 287 L C -0.013 176.610 176.870 -0.411 0.000 1.008 287 L CA -1.138 53.344 54.840 -0.596 0.000 0.818 287 L CB 1.858 43.379 42.059 -0.897 0.000 1.296 287 L HN 0.603 nan 8.230 nan 0.000 0.427 288 M N 1.423 120.946 119.600 -0.128 0.000 2.251 288 M HA 0.164 4.643 4.480 -0.000 0.000 0.343 288 M C 0.561 176.955 176.300 0.157 0.000 1.245 288 M CA 0.353 55.669 55.300 0.026 0.000 1.061 288 M CB 0.686 33.328 32.600 0.070 0.000 1.723 288 M HN 0.746 nan 8.290 nan 0.000 0.449 289 G N 2.949 111.903 108.800 0.256 0.000 2.543 289 G HA2 0.184 4.143 3.960 -0.000 0.000 0.290 289 G HA3 0.184 4.143 3.960 -0.000 0.000 0.290 289 G C 0.266 175.348 174.900 0.303 0.000 1.310 289 G CA -0.436 44.925 45.100 0.435 0.000 1.025 289 G HN 0.829 nan 8.290 nan 0.000 0.502 290 E N -1.187 119.184 120.200 0.284 0.000 2.216 290 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 290 E C 1.094 177.774 176.600 0.134 0.000 0.988 290 E CA 0.237 56.742 56.400 0.176 0.000 0.834 290 E CB 0.050 29.826 29.700 0.126 0.000 0.772 290 E HN 0.126 nan 8.360 nan 0.000 0.479 291 V N 2.263 122.270 119.914 0.155 0.000 2.686 291 V HA 0.063 4.183 4.120 -0.000 0.000 0.295 291 V C 0.527 176.689 176.094 0.114 0.000 1.057 291 V CA -0.358 62.014 62.300 0.120 0.000 1.012 291 V CB 1.410 33.309 31.823 0.127 0.000 1.006 291 V HN 0.040 nan 8.190 nan 0.000 0.477 292 T N 4.776 119.381 114.554 0.084 0.000 2.902 292 T HA 0.049 4.399 4.350 -0.000 0.000 0.301 292 T C 0.815 175.562 174.700 0.079 0.000 1.012 292 T CA 0.161 62.305 62.100 0.073 0.000 1.151 292 T CB -0.284 68.617 68.868 0.054 0.000 0.946 292 T HN 0.830 nan 8.240 nan 0.000 0.542 293 N N 1.464 120.210 118.700 0.077 0.000 2.714 293 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 293 N C -0.349 175.221 175.510 0.100 0.000 1.117 293 N CA 0.901 53.996 53.050 0.075 0.000 0.719 293 N CB -0.870 37.653 38.487 0.059 0.000 1.081 293 N HN 0.736 nan 8.380 nan 0.000 0.557 294 Q N -0.158 119.720 119.800 0.129 0.000 2.337 294 Q HA 0.607 4.947 4.340 -0.000 0.000 0.266 294 Q C -0.093 176.026 176.000 0.197 0.000 1.023 294 Q CA -0.531 55.375 55.803 0.172 0.000 0.829 294 Q CB 2.113 30.975 28.738 0.206 0.000 1.306 294 Q HN 0.348 nan 8.270 nan 0.000 0.449 295 S N 1.044 116.878 115.700 0.223 0.000 2.671 295 S HA 0.851 5.320 4.470 -0.000 0.000 0.299 295 S C -0.733 174.025 174.600 0.264 0.000 1.116 295 S CA -0.738 57.579 58.200 0.195 0.000 0.912 295 S CB 1.130 64.409 63.200 0.131 0.000 1.130 295 S HN 0.526 nan 8.310 nan 0.000 0.501 296 F N -1.082 118.875 119.950 0.012 0.000 2.631 296 F HA 0.835 5.361 4.527 -0.000 0.000 0.328 296 F C -0.442 175.169 175.800 -0.314 0.000 1.067 296 F CA -1.378 56.485 58.000 -0.229 0.000 0.969 296 F CB 1.466 40.047 39.000 -0.698 0.000 1.332 296 F HN 0.806 nan 8.300 nan 0.000 0.490 297 R N 2.514 122.798 120.500 -0.360 0.000 2.480 297 R HA 0.699 5.039 4.340 -0.000 0.000 0.306 297 R C -1.391 174.617 176.300 -0.487 0.000 0.958 297 R CA -0.809 54.810 56.100 -0.802 0.000 0.861 297 R CB 1.526 31.171 30.300 -1.093 0.000 1.171 297 R HN 0.921 nan 8.270 nan 0.000 0.445 298 I N 0.451 120.675 120.570 -0.576 0.000 2.412 298 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 298 I C -0.932 175.035 176.117 -0.250 0.000 0.987 298 I CA -0.568 60.433 61.300 -0.499 0.000 1.180 298 I CB 2.392 39.798 38.000 -0.991 0.000 1.340 298 I HN 0.393 nan 8.210 nan 0.000 0.455 299 T N 7.331 121.902 114.554 0.028 0.000 2.841 299 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 299 T C -0.175 174.660 174.700 0.226 0.000 0.991 299 T CA -0.441 61.711 62.100 0.086 0.000 0.966 299 T CB 1.429 70.310 68.868 0.023 0.000 0.962 299 T HN 0.662 nan 8.240 nan 0.000 0.438 300 I N 0.703 121.385 120.570 0.187 0.000 2.863 300 I HA 0.752 4.922 4.170 -0.000 0.000 0.311 300 I C -0.978 175.234 176.117 0.159 0.000 1.026 300 I CA -1.389 59.989 61.300 0.130 0.000 1.077 300 I CB 1.277 39.377 38.000 0.167 0.000 1.262 300 I HN 0.414 nan 8.210 nan 0.000 0.461 301 L N 2.010 123.281 121.223 0.081 0.000 2.331 301 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 301 L C -1.563 175.205 176.870 -0.170 0.000 1.015 301 L CA -1.762 53.099 54.840 0.036 0.000 0.807 301 L CB 1.419 43.445 42.059 -0.054 0.000 1.293 301 L HN 0.429 nan 8.230 nan 0.000 0.451 302 P HA -0.177 nan 4.420 nan 0.000 0.221 302 P C 0.903 177.874 177.300 -0.547 0.000 1.145 302 P CA 1.194 63.705 63.100 -0.982 0.000 0.795 302 P CB 0.298 31.783 31.700 -0.358 0.000 0.775 303 Q N -0.405 119.086 119.800 -0.516 0.000 2.226 303 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 303 Q C 2.286 178.135 176.000 -0.251 0.000 0.975 303 Q CA 1.539 56.972 55.803 -0.617 0.000 0.866 303 Q CB -0.534 27.720 28.738 -0.807 0.000 0.915 303 Q HN 0.307 nan 8.270 nan 0.000 0.440 304 Q N -1.514 118.175 119.800 -0.185 0.000 2.123 304 Q HA -0.063 4.277 4.340 -0.000 0.000 0.196 304 Q C 1.259 177.284 176.000 0.041 0.000 0.958 304 Q CA 1.121 56.900 55.803 -0.040 0.000 0.841 304 Q CB 0.025 28.766 28.738 0.005 0.000 0.915 304 Q HN 0.710 nan 8.270 nan 0.000 0.455 305 Y N -1.839 118.479 120.300 0.029 0.000 2.462 305 Y HA 0.410 4.960 4.550 -0.000 0.000 0.261 305 Y C -0.167 175.746 175.900 0.022 0.000 1.146 305 Y CA -0.403 57.698 58.100 0.002 0.000 1.283 305 Y CB 0.025 38.483 38.460 -0.003 0.000 1.090 305 Y HN -0.187 nan 8.280 nan 0.000 0.526 306 L N 3.374 124.574 121.223 -0.038 0.000 2.272 306 L HA 0.427 4.766 4.340 -0.000 0.000 0.284 306 L C 0.081 177.090 176.870 0.232 0.000 1.045 306 L CA -0.494 54.401 54.840 0.091 0.000 0.842 306 L CB 0.941 42.903 42.059 -0.162 0.000 1.224 306 L HN 0.121 nan 8.230 nan 0.000 0.430 307 R N 5.604 126.249 120.500 0.241 0.000 2.267 307 R HA 0.320 4.660 4.340 -0.000 0.000 0.319 307 R C -2.322 174.143 176.300 0.275 0.000 1.067 307 R CA -1.430 54.798 56.100 0.215 0.000 0.936 307 R CB 0.947 31.319 30.300 0.120 0.000 1.006 307 R HN 0.231 nan 8.270 nan 0.000 0.452 308 P HA 0.044 nan 4.420 nan 0.000 0.271 308 P C -1.037 176.235 177.300 -0.046 0.000 1.218 308 P CA -0.156 62.960 63.100 0.027 0.000 0.780 308 P CB 1.147 32.871 31.700 0.041 0.000 0.901 309 V N 2.797 122.623 119.914 -0.146 0.000 2.638 309 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 309 V C 0.095 176.117 176.094 -0.120 0.000 1.052 309 V CA -0.673 61.572 62.300 -0.091 0.000 0.885 309 V CB 1.936 33.726 31.823 -0.055 0.000 0.999 309 V HN 0.468 nan 8.190 nan 0.000 0.424 310 E N 2.348 122.500 120.200 -0.080 0.000 2.227 310 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 310 E C -0.741 175.825 176.600 -0.057 0.000 1.015 310 E CA -0.512 55.845 56.400 -0.072 0.000 0.823 310 E CB 1.857 31.526 29.700 -0.052 0.000 1.081 310 E HN 0.775 nan 8.360 nan 0.000 0.396 317 D N 0.872 121.272 120.400 0.000 0.000 2.419 317 D HA 0.560 5.200 4.640 -0.000 0.000 0.234 317 D C -1.308 174.985 176.300 -0.012 0.000 1.014 317 D CA -0.501 53.506 54.000 0.011 0.000 0.919 317 D CB 1.294 42.086 40.800 -0.013 0.000 1.366 317 D HN -0.001 nan 8.370 nan 0.000 0.490 318 D N 0.601 121.015 120.400 0.023 0.000 2.303 318 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 318 D C -0.669 175.506 176.300 -0.208 0.000 1.068 318 D CA -0.156 53.791 54.000 -0.088 0.000 0.830 318 D CB 0.936 41.781 40.800 0.075 0.000 1.109 318 D HN 0.190 nan 8.370 nan 0.000 0.496 319 c N 2.705 121.028 118.600 -0.462 0.000 2.493 319 c HA 0.643 5.213 4.570 -0.000 0.000 0.326 319 c C -0.685 173.045 174.090 -0.600 0.000 1.200 319 c CA -0.711 55.401 56.329 -0.362 0.000 1.739 319 c CB 0.024 42.422 42.510 -0.188 0.000 2.300 319 c HN 0.527 nan 8.230 nan 0.000 0.500 320 Y N 0.169 120.487 120.300 0.029 0.000 2.553 320 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 320 Y C -0.008 175.965 175.900 0.122 0.000 1.019 320 Y CA -0.881 57.271 58.100 0.086 0.000 1.032 320 Y CB 1.281 39.813 38.460 0.119 0.000 1.284 320 Y HN 0.487 nan 8.280 nan 0.000 0.466 321 K N 1.404 121.976 120.400 0.288 0.000 2.164 321 K HA 0.411 4.730 4.320 -0.000 0.000 0.258 321 K C -1.378 175.356 176.600 0.222 0.000 0.951 321 K CA -0.841 55.574 56.287 0.213 0.000 0.844 321 K CB 1.029 33.595 32.500 0.111 0.000 1.099 321 K HN 0.590 nan 8.250 nan 0.000 0.435 322 F N 2.830 122.668 119.950 -0.187 0.000 2.502 322 F HA 0.213 4.740 4.527 -0.000 0.000 0.371 322 F C 0.269 176.031 175.800 -0.063 0.000 1.083 322 F CA -0.295 57.522 58.000 -0.304 0.000 1.174 322 F CB 0.655 39.047 39.000 -1.013 0.000 1.096 322 F HN 0.592 nan 8.300 nan 0.000 0.545 323 A N 7.861 130.504 122.820 -0.295 0.000 2.610 323 A HA 0.410 4.730 4.320 -0.000 0.000 0.286 323 A C 0.023 177.406 177.584 -0.335 0.000 1.306 323 A CA -0.282 51.630 52.037 -0.208 0.000 0.942 323 A CB -0.986 17.995 19.000 -0.031 0.000 1.112 323 A HN 0.619 nan 8.150 nan 0.000 0.527 324 I N 1.339 121.449 120.570 -0.766 0.000 2.404 324 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 324 I C 0.060 176.125 176.117 -0.087 0.000 0.992 324 I CA -0.368 60.665 61.300 -0.446 0.000 1.149 324 I CB 2.133 39.819 38.000 -0.525 0.000 1.315 324 I HN 0.304 nan 8.210 nan 0.000 0.446 325 S N 4.203 119.879 115.700 -0.041 0.000 2.618 325 S HA 0.435 4.905 4.470 -0.000 0.000 0.277 325 S C -0.943 173.275 174.600 -0.636 0.000 1.138 325 S CA -0.951 57.053 58.200 -0.326 0.000 0.844 325 S CB 1.943 65.017 63.200 -0.209 0.000 1.127 325 S HN 0.644 nan 8.310 nan 0.000 0.474 326 Q N 0.568 119.731 119.800 -1.061 0.000 2.327 326 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 326 Q C -0.669 175.149 176.000 -0.304 0.000 0.952 326 Q CA -0.168 55.183 55.803 -0.754 0.000 0.884 326 Q CB 0.979 29.291 28.738 -0.709 0.000 1.224 326 Q HN 0.743 nan 8.270 nan 0.000 0.422 327 S N 0.919 116.520 115.700 -0.165 0.000 2.513 327 S HA 0.367 4.836 4.470 -0.000 0.000 0.299 327 S C -0.014 174.533 174.600 -0.087 0.000 1.087 327 S CA -0.331 57.801 58.200 -0.114 0.000 1.012 327 S CB 1.427 64.568 63.200 -0.099 0.000 1.044 327 S HN 0.700 nan 8.310 nan 0.000 0.485 328 S N 1.359 117.004 115.700 -0.092 0.000 2.568 328 S HA 0.133 4.603 4.470 -0.000 0.000 0.232 328 S C 0.719 175.222 174.600 -0.161 0.000 0.975 328 S CA 0.297 58.438 58.200 -0.098 0.000 0.949 328 S CB -0.205 62.960 63.200 -0.059 0.000 0.829 328 S HN 0.831 nan 8.310 nan 0.000 0.479 329 T N -2.017 112.435 114.554 -0.170 0.000 3.252 329 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 329 T C 0.875 175.426 174.700 -0.249 0.000 1.013 329 T CA 0.043 62.017 62.100 -0.209 0.000 0.914 329 T CB 0.091 68.862 68.868 -0.163 0.000 1.131 329 T HN 1.236 nan 8.240 nan 0.000 0.529 330 G N 1.146 109.806 108.800 -0.233 0.000 2.631 330 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.504 330 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.504 330 G C -0.486 174.349 174.900 -0.109 0.000 1.306 330 G CA -0.662 44.325 45.100 -0.188 0.000 0.897 330 G HN 0.465 nan 8.290 nan 0.000 0.520 331 T N 0.021 114.539 114.554 -0.059 0.000 2.884 331 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 331 T C 0.279 174.938 174.700 -0.068 0.000 0.998 331 T CA 0.185 62.268 62.100 -0.029 0.000 1.124 331 T CB 1.377 70.255 68.868 0.017 0.000 0.931 331 T HN 1.181 nan 8.240 nan 0.000 0.531 332 V N 4.870 124.753 119.914 -0.052 0.000 2.380 332 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 332 V C -0.083 176.009 176.094 -0.003 0.000 1.015 332 V CA -0.661 61.608 62.300 -0.052 0.000 0.834 332 V CB 1.308 33.088 31.823 -0.072 0.000 1.009 332 V HN 0.907 nan 8.190 nan 0.000 0.428 333 M N 4.562 124.178 119.600 0.028 0.000 2.725 333 M HA 0.368 4.848 4.480 -0.000 0.000 0.322 333 M C 1.046 177.402 176.300 0.093 0.000 1.393 333 M CA 0.212 55.551 55.300 0.065 0.000 1.452 333 M CB 0.379 33.032 32.600 0.088 0.000 1.242 333 M HN 0.784 nan 8.290 nan 0.000 0.487 334 G N 0.768 109.611 108.800 0.073 0.000 2.531 334 G HA2 0.470 4.430 3.960 -0.000 0.000 0.253 334 G HA3 0.470 4.430 3.960 -0.000 0.000 0.253 334 G C 0.923 175.888 174.900 0.109 0.000 1.439 334 G CA 0.036 45.184 45.100 0.080 0.000 1.056 334 G HN 0.672 nan 8.290 nan 0.000 0.555 335 A N -1.468 121.421 122.820 0.114 0.000 1.978 335 A HA -0.010 4.309 4.320 -0.000 0.000 0.220 335 A C 2.545 180.205 177.584 0.127 0.000 1.170 335 A CA 1.952 54.075 52.037 0.144 0.000 0.636 335 A CB -0.726 18.406 19.000 0.219 0.000 0.810 335 A HN 0.480 nan 8.150 nan 0.000 0.448 336 V N 0.353 120.331 119.914 0.107 0.000 2.282 336 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 336 V C 2.429 178.595 176.094 0.121 0.000 1.057 336 V CA 2.106 64.468 62.300 0.104 0.000 1.032 336 V CB -0.544 31.332 31.823 0.089 0.000 0.645 336 V HN 0.551 nan 8.190 nan 0.000 0.447 337 I N -0.976 119.684 120.570 0.150 0.000 2.235 337 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 337 I C 2.406 178.704 176.117 0.301 0.000 1.085 337 I CA 1.742 63.187 61.300 0.241 0.000 1.378 337 I CB -0.853 37.281 38.000 0.222 0.000 1.076 337 I HN 0.305 nan 8.210 nan 0.000 0.415 338 M N 0.108 119.849 119.600 0.236 0.000 2.279 338 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 338 M C 1.749 178.111 176.300 0.103 0.000 1.062 338 M CA 1.468 56.900 55.300 0.220 0.000 1.099 338 M CB -0.467 32.216 32.600 0.138 0.000 1.394 338 M HN 0.196 nan 8.290 nan 0.000 0.426 339 E N -0.053 120.176 120.200 0.048 0.000 2.472 339 E HA -0.078 4.271 4.350 -0.000 0.000 0.200 339 E C 1.924 178.445 176.600 -0.131 0.000 1.046 339 E CA 0.569 56.966 56.400 -0.006 0.000 0.871 339 E CB -0.135 29.595 29.700 0.051 0.000 0.806 339 E HN 0.610 nan 8.360 nan 0.000 0.533 340 G N 0.029 108.594 108.800 -0.391 0.000 2.683 340 G HA2 0.025 3.985 3.960 -0.000 0.000 0.213 340 G HA3 0.025 3.985 3.960 -0.000 0.000 0.213 340 G C 0.199 174.353 174.900 -1.243 0.000 1.142 340 G CA 0.026 44.513 45.100 -1.022 0.000 0.793 340 G HN 0.019 nan 8.290 nan 0.000 0.534 341 F N -2.219 117.758 119.950 0.044 0.000 2.599 341 F HA 0.469 4.996 4.527 -0.000 0.000 0.311 341 F C -0.892 174.971 175.800 0.105 0.000 1.076 341 F CA -1.716 56.329 58.000 0.076 0.000 0.937 341 F CB 1.507 40.604 39.000 0.163 0.000 1.282 341 F HN -0.113 nan 8.300 nan 0.000 0.460 342 Y N 2.382 122.750 120.300 0.113 0.000 2.336 342 Y HA 0.597 5.147 4.550 -0.000 0.000 0.335 342 Y C -0.810 174.975 175.900 -0.192 0.000 1.046 342 Y CA -1.339 56.738 58.100 -0.037 0.000 1.198 342 Y CB 0.748 39.175 38.460 -0.055 0.000 1.182 342 Y HN 0.297 nan 8.280 nan 0.000 0.502 343 V N 7.365 127.012 119.914 -0.446 0.000 2.409 343 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 343 V C -0.686 174.840 176.094 -0.947 0.000 1.020 343 V CA -1.044 60.777 62.300 -0.798 0.000 0.848 343 V CB 1.383 32.821 31.823 -0.642 0.000 0.990 343 V HN 0.528 nan 8.190 nan 0.000 0.430 344 V N 5.693 124.959 119.914 -1.080 0.000 2.333 344 V HA 0.405 4.525 4.120 -0.000 0.000 0.274 344 V C -0.373 175.207 176.094 -0.857 0.000 1.028 344 V CA -0.268 61.527 62.300 -0.842 0.000 0.851 344 V CB 0.918 32.347 31.823 -0.657 0.000 1.000 344 V HN 0.719 nan 8.190 nan 0.000 0.456 345 F N 3.013 122.423 119.950 -0.901 0.000 2.451 345 F HA 0.273 4.800 4.527 -0.000 0.000 0.356 345 F C 0.803 176.222 175.800 -0.636 0.000 1.178 345 F CA -0.385 57.030 58.000 -0.976 0.000 1.210 345 F CB 0.405 38.277 39.000 -1.880 0.000 1.504 345 F HN 0.416 nan 8.300 nan 0.000 0.598 346 D N 3.035 123.310 120.400 -0.208 0.000 2.563 346 D HA 0.130 4.770 4.640 -0.000 0.000 0.222 346 D C 1.350 177.670 176.300 0.034 0.000 1.145 346 D CA 0.003 53.953 54.000 -0.085 0.000 1.001 346 D CB 0.266 41.011 40.800 -0.090 0.000 1.049 346 D HN 0.426 nan 8.370 nan 0.000 0.515 347 R N 1.547 122.110 120.500 0.106 0.000 2.092 347 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 347 R C 2.157 178.580 176.300 0.205 0.000 1.119 347 R CA 1.323 57.583 56.100 0.267 0.000 0.970 347 R CB -0.084 30.411 30.300 0.325 0.000 0.864 347 R HN 0.355 nan 8.270 nan 0.000 0.440 348 A N 1.332 124.237 122.820 0.142 0.000 1.917 348 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 348 A C 1.820 179.433 177.584 0.050 0.000 1.182 348 A CA 1.426 53.519 52.037 0.093 0.000 0.633 348 A CB -0.271 18.770 19.000 0.068 0.000 0.819 348 A HN 0.181 nan 8.150 nan 0.000 0.448 349 R N -1.530 118.977 120.500 0.011 0.000 2.427 349 R HA 0.155 4.495 4.340 -0.000 0.000 0.262 349 R C -0.117 176.183 176.300 -0.000 0.000 0.943 349 R CA 0.302 56.384 56.100 -0.030 0.000 1.081 349 R CB -0.002 30.222 30.300 -0.126 0.000 1.166 349 R HN 0.572 nan 8.270 nan 0.000 0.534 350 K N 1.897 122.337 120.400 0.066 0.000 3.257 350 K HA -0.223 4.097 4.320 -0.000 0.000 0.270 350 K C -0.944 175.716 176.600 0.098 0.000 0.984 350 K CA 0.842 57.190 56.287 0.102 0.000 0.739 350 K CB -0.660 31.877 32.500 0.061 0.000 1.351 350 K HN 0.436 nan 8.250 nan 0.000 0.463 351 R N -0.267 120.289 120.500 0.093 0.000 2.710 351 R HA 0.632 4.972 4.340 -0.000 0.000 0.270 351 R C -0.949 175.405 176.300 0.089 0.000 1.021 351 R CA -1.163 55.003 56.100 0.110 0.000 0.889 351 R CB 1.164 31.496 30.300 0.053 0.000 1.243 351 R HN 0.069 nan 8.270 nan 0.000 0.464 352 I N 0.878 121.505 120.570 0.096 0.000 2.465 352 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 352 I C -0.035 175.963 176.117 -0.199 0.000 1.014 352 I CA -0.962 60.208 61.300 -0.217 0.000 1.093 352 I CB 2.397 40.183 38.000 -0.357 0.000 1.267 352 I HN 0.876 nan 8.210 nan 0.000 0.431 353 G N 5.290 113.709 108.800 -0.635 0.000 2.379 353 G HA2 0.711 4.671 3.960 -0.000 0.000 0.327 353 G HA3 0.711 4.671 3.960 -0.000 0.000 0.327 353 G C -1.334 172.935 174.900 -1.052 0.000 1.145 353 G CA -0.228 44.216 45.100 -1.094 0.000 0.905 353 G HN 0.324 nan 8.290 nan 0.000 0.466 354 F N 0.910 120.490 119.950 -0.616 0.000 2.518 354 F HA 0.712 5.239 4.527 -0.000 0.000 0.323 354 F C 0.444 176.054 175.800 -0.318 0.000 1.129 354 F CA -0.590 57.165 58.000 -0.408 0.000 0.920 354 F CB 2.636 41.426 39.000 -0.351 0.000 1.160 354 F HN 0.692 nan 8.300 nan 0.000 0.440 355 A N 1.859 124.678 122.820 -0.003 0.000 2.515 355 A HA 0.782 5.102 4.320 -0.000 0.000 0.296 355 A C -1.169 176.627 177.584 0.352 0.000 1.094 355 A CA -0.877 51.235 52.037 0.126 0.000 0.718 355 A CB 1.202 20.182 19.000 -0.035 0.000 1.307 355 A HN 0.461 nan 8.150 nan 0.000 0.408 356 V N 1.747 121.861 119.914 0.333 0.000 2.617 356 V HA 0.179 4.299 4.120 -0.000 0.000 0.304 356 V C 1.206 177.419 176.094 0.198 0.000 1.040 356 V CA 0.581 63.016 62.300 0.225 0.000 1.149 356 V CB 1.075 32.968 31.823 0.118 0.000 0.914 356 V HN 0.934 nan 8.190 nan 0.000 0.487 357 S N 4.292 120.041 115.700 0.082 0.000 2.548 357 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 357 S C 1.222 175.945 174.600 0.205 0.000 1.315 357 S CA -0.164 58.124 58.200 0.147 0.000 1.050 357 S CB 1.306 64.556 63.200 0.084 0.000 0.918 357 S HN 0.992 nan 8.310 nan 0.000 0.497 358 A N 3.299 126.187 122.820 0.113 0.000 2.168 358 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 358 A C 1.895 179.511 177.584 0.054 0.000 1.152 358 A CA 1.074 53.155 52.037 0.074 0.000 0.716 358 A CB -1.105 17.894 19.000 -0.002 0.000 0.794 358 A HN 1.246 nan 8.150 nan 0.000 0.465 359 c N -0.984 117.649 118.600 0.055 0.000 3.183 359 c HA 0.319 4.889 4.570 -0.000 0.000 0.285 359 c C 0.984 175.075 174.090 0.003 0.000 1.313 359 c CA -0.225 56.108 56.329 0.007 0.000 1.711 359 c CB -1.806 40.702 42.510 -0.003 0.000 2.135 359 c HN 0.682 nan 8.230 nan 0.000 0.651 360 H N 0.994 120.059 119.070 -0.009 0.000 2.790 360 H HA 0.414 4.970 4.556 -0.000 0.000 0.358 360 H C -0.609 174.726 175.328 0.012 0.000 1.103 360 H CA 0.110 56.136 56.048 -0.037 0.000 1.426 360 H CB 0.634 30.324 29.762 -0.119 0.000 1.424 360 H HN 0.163 nan 8.280 nan 0.000 0.599 361 V N 6.241 126.076 119.914 -0.133 0.000 2.508 361 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 361 V C 0.691 176.609 176.094 -0.293 0.000 1.041 361 V CA 0.164 62.300 62.300 -0.273 0.000 1.016 361 V CB 0.067 31.760 31.823 -0.218 0.000 0.984 361 V HN 1.039 nan 8.190 nan 0.000 0.478 362 H N 2.547 121.346 119.070 -0.452 0.000 2.928 362 H HA 0.644 5.200 4.556 -0.000 0.000 0.285 362 H C -1.368 173.728 175.328 -0.388 0.000 1.438 362 H CA -0.906 54.895 56.048 -0.411 0.000 1.176 362 H CB 1.731 31.305 29.762 -0.314 0.000 1.864 362 H HN 0.624 nan 8.280 nan 0.000 0.567 363 D N -1.152 119.132 120.400 -0.193 0.000 2.650 363 D HA 0.116 4.756 4.640 -0.000 0.000 0.255 363 D C 0.977 177.201 176.300 -0.127 0.000 1.135 363 D CA -0.798 53.078 54.000 -0.207 0.000 1.099 363 D CB 1.418 42.151 40.800 -0.112 0.000 1.273 363 D HN 0.654 nan 8.370 nan 0.000 0.628 364 E N -1.043 118.951 120.200 -0.343 0.000 2.118 364 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 364 E C 1.093 177.366 176.600 -0.545 0.000 0.992 364 E CA 1.110 57.162 56.400 -0.579 0.000 0.804 364 E CB -0.095 28.976 29.700 -1.047 0.000 0.741 364 E HN 0.554 nan 8.360 nan 0.000 0.458 365 F N -0.496 119.491 119.950 0.062 0.000 2.714 365 F HA 0.265 4.791 4.527 -0.000 0.000 0.294 365 F C 1.060 176.890 175.800 0.050 0.000 1.120 365 F CA 0.005 58.038 58.000 0.053 0.000 1.398 365 F CB 0.585 39.618 39.000 0.055 0.000 1.120 365 F HN -0.318 nan 8.300 nan 0.000 0.589 366 R N -0.274 120.329 120.500 0.172 0.000 2.725 366 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 366 R C -0.872 175.457 176.300 0.050 0.000 0.987 366 R CA -0.542 55.628 56.100 0.116 0.000 0.901 366 R CB 2.264 32.643 30.300 0.131 0.000 1.207 366 R HN -0.029 nan 8.270 nan 0.000 0.463 367 T N -1.768 112.793 114.554 0.011 0.000 2.903 367 T HA 0.667 5.017 4.350 -0.000 0.000 0.299 367 T C -0.043 174.654 174.700 -0.005 0.000 1.093 367 T CA -0.904 61.185 62.100 -0.018 0.000 1.002 367 T CB 1.903 70.674 68.868 -0.161 0.000 1.127 367 T HN 0.657 nan 8.240 nan 0.000 0.488 368 A N 1.136 123.885 122.820 -0.118 0.000 2.492 368 A HA 0.685 5.005 4.320 -0.000 0.000 0.236 368 A C 0.585 178.096 177.584 -0.121 0.000 1.078 368 A CA 0.000 51.857 52.037 -0.299 0.000 0.773 368 A CB -0.652 17.822 19.000 -0.878 0.000 1.023 368 A HN 1.889 nan 8.150 nan 0.000 0.504 369 A N 0.116 122.988 122.820 0.086 0.000 2.572 369 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 369 A C -1.233 176.442 177.584 0.151 0.000 1.072 369 A CA -0.396 51.701 52.037 0.100 0.000 0.691 369 A CB 1.520 20.546 19.000 0.043 0.000 1.291 369 A HN 1.451 nan 8.150 nan 0.000 0.404 370 V N 2.380 122.349 119.914 0.093 0.000 2.482 370 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 370 V C -0.920 175.128 176.094 -0.078 0.000 1.026 370 V CA -0.532 61.761 62.300 -0.011 0.000 0.856 370 V CB 1.443 33.306 31.823 0.067 0.000 1.001 370 V HN 0.894 nan 8.190 nan 0.000 0.424 371 E N 2.541 122.602 120.200 -0.230 0.000 2.343 371 E HA 0.878 5.227 4.350 -0.000 0.000 0.270 371 E C -0.049 176.170 176.600 -0.636 0.000 0.895 371 E CA -0.545 55.690 56.400 -0.275 0.000 0.767 371 E CB 3.060 32.732 29.700 -0.046 0.000 1.248 371 E HN 0.893 nan 8.360 nan 0.000 0.440 372 G N 1.287 109.572 108.800 -0.858 0.000 2.451 372 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 372 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 372 G C -3.011 171.564 174.900 -0.542 0.000 1.427 372 G CA -0.778 43.596 45.100 -1.210 0.000 0.792 372 G HN 0.330 nan 8.290 nan 0.000 0.498 373 P HA 0.748 nan 4.420 nan 0.000 0.283 373 P C -1.458 175.502 177.300 -0.567 0.000 1.271 373 P CA -0.629 62.273 63.100 -0.329 0.000 0.841 373 P CB 1.293 33.059 31.700 0.110 0.000 1.122 374 F N -0.838 119.125 119.950 0.022 0.000 2.495 374 F HA 0.277 4.804 4.527 -0.000 0.000 0.327 374 F C 0.355 176.187 175.800 0.054 0.000 1.103 374 F CA -1.160 56.872 58.000 0.054 0.000 0.949 374 F CB 1.732 40.802 39.000 0.116 0.000 1.142 374 F HN -0.073 nan 8.300 nan 0.000 0.457 375 V N 2.637 122.668 119.914 0.194 0.000 2.485 375 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 375 V C -0.075 176.084 176.094 0.108 0.000 1.022 375 V CA 0.460 62.835 62.300 0.124 0.000 1.067 375 V CB 0.339 32.213 31.823 0.085 0.000 0.967 375 V HN 0.827 nan 8.190 nan 0.000 0.479 376 T N 6.820 121.425 114.554 0.086 0.000 3.050 376 T HA 0.483 4.833 4.350 -0.000 0.000 0.310 376 T C -0.447 174.275 174.700 0.037 0.000 0.978 376 T CA -0.472 61.655 62.100 0.045 0.000 1.013 376 T CB 0.822 69.713 68.868 0.040 0.000 1.000 376 T HN 0.327 nan 8.240 nan 0.000 0.447 377 L N 2.307 123.542 121.223 0.021 0.000 2.379 377 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 377 L C 0.301 177.180 176.870 0.015 0.000 1.084 377 L CA -0.702 54.150 54.840 0.020 0.000 0.802 377 L CB 0.414 42.481 42.059 0.014 0.000 1.175 377 L HN 0.693 nan 8.230 nan 0.000 0.448 378 D N 1.459 121.869 120.400 0.017 0.000 2.751 378 D HA -0.215 4.424 4.640 -0.000 0.000 0.233 378 D C 1.105 177.416 176.300 0.019 0.000 1.149 378 D CA 0.800 54.809 54.000 0.014 0.000 0.682 378 D CB -0.537 40.266 40.800 0.004 0.000 1.068 378 D HN 0.620 nan 8.370 nan 0.000 0.429 379 M N -0.454 119.163 119.600 0.029 0.000 2.296 379 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 379 M C 1.857 178.183 176.300 0.043 0.000 1.064 379 M CA 1.053 56.374 55.300 0.037 0.000 1.109 379 M CB 0.018 32.646 32.600 0.046 0.000 1.396 379 M HN -0.083 nan 8.290 nan 0.000 0.430 380 E N 0.570 120.794 120.200 0.039 0.000 2.409 380 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 380 E C 0.940 177.559 176.600 0.031 0.000 1.024 380 E CA 0.864 57.288 56.400 0.039 0.000 0.861 380 E CB -0.251 29.468 29.700 0.032 0.000 0.788 380 E HN 0.486 nan 8.360 nan 0.000 0.521 381 D N -0.610 119.803 120.400 0.022 0.000 2.347 381 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 381 D C 1.444 177.758 176.300 0.023 0.000 0.976 381 D CA 0.239 54.247 54.000 0.012 0.000 0.884 381 D CB -0.173 40.627 40.800 -0.000 0.000 0.915 381 D HN 0.173 nan 8.370 nan 0.000 0.526 382 c N 0.658 119.283 118.600 0.042 0.000 2.468 382 c HA 0.189 4.759 4.570 -0.000 0.000 0.277 382 c C 1.661 175.810 174.090 0.099 0.000 1.400 382 c CA -0.245 56.121 56.329 0.063 0.000 1.770 382 c CB -0.985 41.574 42.510 0.081 0.000 1.905 382 c HN 0.227 nan 8.230 nan 0.000 0.519 383 G N -0.797 108.063 108.800 0.099 0.000 2.406 383 G HA2 0.335 4.294 3.960 -0.000 0.000 0.251 383 G HA3 0.335 4.294 3.960 -0.000 0.000 0.251 383 G C -0.673 174.325 174.900 0.163 0.000 1.271 383 G CA -0.059 45.126 45.100 0.142 0.000 0.859 383 G HN 0.486 nan 8.290 nan 0.000 0.540 384 Y N 2.510 122.877 120.300 0.112 0.000 2.442 384 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 384 Y C 0.415 176.368 175.900 0.089 0.000 1.129 384 Y CA 0.204 58.379 58.100 0.126 0.000 1.365 384 Y CB 0.410 38.982 38.460 0.186 0.000 1.233 384 Y HN 0.649 nan 8.280 nan 0.000 0.529 385 N N 0.000 118.361 118.700 -0.564 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.758 53.050 -0.486 0.000 0.885 385 N CB 0.000 38.364 38.487 -0.205 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667