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 1s4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVSIGVFDG VHIGHQKVLR TMKEIAFFRK DDSLIYTISY PPEYFLPDFP DATA SEQUENCE GLLMTVESRV EMLSRYARTV VLDFFRIKDL TPEGFVERYL SGVSAVVVGR DATA SEQUENCE DFRFGKNASG NASFLRKKGV EVYEIEDVVV QGKRVSSSLI RNLVQEGRVE DATA SEQUENCE EIPAYLGRYF EIEGIVHKXX XXXXXXXFPT ANIDRGNEKL VDLKRGVYLV DATA SEQUENCE RVHLPDGKKK FGVMNVGFRP TXXDARNVKY EVYILDFEGD LYGQRLKLEV DATA SEQUENCE LKFMRDEKKF DSIEELKAAI DQDVKSARNM IDDIINSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 V N 3.061 122.920 119.914 -0.091 0.000 2.432 2 V HA 0.608 4.674 4.120 -0.091 0.000 0.271 2 V C -1.036 174.985 176.094 -0.121 0.000 1.046 2 V CA -0.106 62.139 62.300 -0.092 0.000 0.945 2 V CB 1.257 32.993 31.823 -0.145 0.000 0.992 2 V HN 0.599 nan 8.190 nan 0.000 0.471 3 V N 6.434 126.282 119.914 -0.110 0.000 2.409 3 V HA 0.446 4.512 4.120 -0.091 0.000 0.291 3 V C 0.334 176.364 176.094 -0.107 0.000 1.020 3 V CA -0.345 61.849 62.300 -0.176 0.000 0.848 3 V CB 1.914 33.585 31.823 -0.253 0.000 0.990 3 V HN 0.933 nan 8.190 nan 0.000 0.430 4 S N 5.638 121.281 115.700 -0.096 0.000 2.545 4 S HA 0.663 5.079 4.470 -0.091 0.000 0.275 4 S C -0.282 174.391 174.600 0.122 0.000 1.299 4 S CA -0.237 57.963 58.200 0.000 0.000 1.048 4 S CB 0.414 63.591 63.200 -0.038 0.000 0.938 4 S HN 0.518 nan 8.310 nan 0.000 0.496 5 I N 2.346 122.958 120.570 0.070 0.000 2.498 5 I HA 0.763 4.879 4.170 -0.091 0.000 0.290 5 I C 0.472 176.481 176.117 -0.181 0.000 1.032 5 I CA -0.427 60.898 61.300 0.043 0.000 1.073 5 I CB 2.061 39.984 38.000 -0.127 0.000 1.251 5 I HN 0.787 nan 8.210 nan 0.000 0.426 6 G N 3.383 111.973 108.800 -0.349 0.000 2.320 6 G HA2 0.345 4.250 3.960 -0.091 0.000 0.296 6 G HA3 0.345 4.250 3.960 -0.091 0.000 0.296 6 G C -0.234 174.110 174.900 -0.926 0.000 1.306 6 G CA -0.496 44.087 45.100 -0.862 0.000 0.836 6 G HN 0.242 nan 8.290 nan 0.000 0.517 7 V N -0.498 118.942 119.914 -0.790 0.000 2.379 7 V HA 0.173 4.238 4.120 -0.091 0.000 0.243 7 V C 1.576 177.384 176.094 -0.477 0.000 1.035 7 V CA 1.885 63.912 62.300 -0.455 0.000 1.035 7 V CB -1.218 30.473 31.823 -0.220 0.000 0.673 7 V HN 1.055 nan 8.190 nan 0.000 0.457 8 F N 0.213 119.842 119.950 -0.534 0.000 3.074 8 F HA -0.173 4.293 4.527 -0.101 0.000 0.289 8 F C 0.315 175.772 175.800 -0.571 0.000 0.863 8 F CA 0.409 57.703 58.000 -1.176 0.000 1.121 8 F CB -2.492 36.083 39.000 -0.708 0.000 1.169 8 F HN 0.324 nan 8.300 nan 0.000 0.570 9 D N 0.762 121.097 120.400 -0.108 0.000 2.412 9 D HA 0.407 4.992 4.640 -0.091 0.000 0.257 9 D C 1.305 177.716 176.300 0.185 0.000 1.217 9 D CA 1.869 55.917 54.000 0.080 0.000 0.897 9 D CB 0.574 41.466 40.800 0.154 0.000 1.132 9 D HN 0.658 nan 8.370 nan 0.000 0.493 10 G N 2.535 111.430 108.800 0.159 0.000 2.258 10 G HA2 -0.293 3.613 3.960 -0.091 0.000 0.233 10 G HA3 -0.293 3.613 3.960 -0.091 0.000 0.233 10 G C 0.707 175.728 174.900 0.201 0.000 1.006 10 G CA -0.065 45.160 45.100 0.208 0.000 0.620 10 G HN 1.430 nan 8.290 nan 0.000 0.511 11 V N 1.684 121.722 119.914 0.206 0.000 5.830 11 V HA -0.220 3.846 4.120 -0.091 0.000 0.274 11 V C 1.091 177.317 176.094 0.219 0.000 0.632 11 V CA 2.183 64.594 62.300 0.185 0.000 0.594 11 V CB -2.734 29.120 31.823 0.051 0.000 0.249 11 V HN 1.697 nan 8.190 nan 0.000 0.697 12 H N 0.536 119.793 119.070 0.312 0.000 2.408 12 H HA 0.575 5.075 4.556 -0.094 0.000 0.352 12 H C 1.599 176.941 175.328 0.024 0.000 1.607 12 H CA -0.522 55.577 56.048 0.085 0.000 1.445 12 H CB 0.217 29.976 29.762 -0.004 0.000 1.664 12 H HN 0.316 nan 8.280 nan 0.000 0.605 13 I N -2.839 117.884 120.570 0.254 0.000 2.454 13 I HA -0.001 4.114 4.170 -0.091 0.000 0.254 13 I C 1.938 178.153 176.117 0.162 0.000 1.156 13 I CA 1.633 63.022 61.300 0.147 0.000 1.433 13 I CB -0.877 37.157 38.000 0.057 0.000 1.082 13 I HN 0.650 nan 8.210 nan 0.000 0.432 14 G N 0.669 109.616 108.800 0.246 0.000 2.402 14 G HA2 -0.200 3.706 3.960 -0.091 0.000 0.216 14 G HA3 -0.200 3.706 3.960 -0.091 0.000 0.216 14 G C 1.335 176.360 174.900 0.207 0.000 1.162 14 G CA 1.045 46.250 45.100 0.176 0.000 0.777 14 G HN 0.577 nan 8.290 nan 0.000 0.539 15 H N -0.035 119.187 119.070 0.253 0.000 2.389 15 H HA -0.017 4.476 4.556 -0.105 0.000 0.299 15 H C 2.866 178.118 175.328 -0.127 0.000 1.081 15 H CA 1.224 57.300 56.048 0.046 0.000 1.345 15 H CB 0.143 29.845 29.762 -0.100 0.000 1.393 15 H HN 0.375 nan 8.280 nan 0.000 0.520 16 Q N 0.713 120.523 119.800 0.017 0.000 2.170 16 Q HA -0.160 4.126 4.340 -0.091 0.000 0.203 16 Q C 2.176 178.143 176.000 -0.056 0.000 0.976 16 Q CA 1.085 56.820 55.803 -0.113 0.000 0.858 16 Q CB 0.051 28.817 28.738 0.047 0.000 0.907 16 Q HN 0.391 nan 8.270 nan 0.000 0.433 17 K N 0.656 121.070 120.400 0.024 0.000 2.057 17 K HA -0.139 4.127 4.320 -0.091 0.000 0.207 17 K C 1.988 178.596 176.600 0.013 0.000 1.049 17 K CA 1.093 57.399 56.287 0.032 0.000 0.931 17 K CB 0.026 32.560 32.500 0.057 0.000 0.714 17 K HN 0.013 nan 8.250 nan 0.000 0.440 18 V N 2.026 121.960 119.914 0.032 0.000 2.287 18 V HA -0.283 3.783 4.120 -0.091 0.000 0.248 18 V C 2.347 178.390 176.094 -0.084 0.000 1.053 18 V CA 1.799 64.115 62.300 0.026 0.000 1.027 18 V CB -0.377 31.538 31.823 0.153 0.000 0.646 18 V HN 0.338 nan 8.190 nan 0.000 0.447 19 L N -0.899 120.195 121.223 -0.215 0.000 2.056 19 L HA -0.155 4.131 4.340 -0.091 0.000 0.207 19 L C 2.761 179.557 176.870 -0.124 0.000 1.078 19 L CA 1.621 56.279 54.840 -0.303 0.000 0.749 19 L CB -0.721 40.907 42.059 -0.718 0.000 0.901 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 R N -0.342 120.126 120.500 -0.054 0.000 2.081 20 R HA -0.121 4.165 4.340 -0.091 0.000 0.235 20 R C 2.340 178.627 176.300 -0.023 0.000 1.131 20 R CA 1.914 58.026 56.100 0.020 0.000 0.960 20 R CB -0.560 29.770 30.300 0.049 0.000 0.856 20 R HN 0.349 nan 8.270 nan 0.000 0.436 21 T N 1.621 116.152 114.554 -0.039 0.000 2.746 21 T HA -0.195 4.101 4.350 -0.091 0.000 0.267 21 T C 1.706 176.323 174.700 -0.138 0.000 1.039 21 T CA 1.516 63.580 62.100 -0.060 0.000 1.142 21 T CB -0.143 68.705 68.868 -0.035 0.000 0.866 21 T HN 0.293 nan 8.240 nan 0.000 0.444 22 M N 1.057 120.573 119.600 -0.141 0.000 2.108 22 M HA -0.171 4.254 4.480 -0.091 0.000 0.261 22 M C 2.016 178.210 176.300 -0.176 0.000 1.066 22 M CA 1.785 56.975 55.300 -0.183 0.000 1.107 22 M CB -0.225 32.286 32.600 -0.148 0.000 1.356 22 M HN 0.092 nan 8.290 nan 0.000 0.406 23 K N 0.015 120.353 120.400 -0.105 0.000 2.097 23 K HA -0.223 4.043 4.320 -0.091 0.000 0.206 23 K C 1.961 178.527 176.600 -0.058 0.000 1.049 23 K CA 1.942 58.190 56.287 -0.064 0.000 0.933 23 K CB -0.295 32.195 32.500 -0.017 0.000 0.717 23 K HN 0.570 nan 8.250 nan 0.000 0.442 24 E N 1.297 121.454 120.200 -0.072 0.000 2.072 24 E HA -0.135 4.161 4.350 -0.091 0.000 0.190 24 E C 1.974 178.443 176.600 -0.217 0.000 0.982 24 E CA 0.762 57.152 56.400 -0.018 0.000 0.803 24 E CB 0.016 29.735 29.700 0.033 0.000 0.755 24 E HN 0.207 nan 8.360 nan 0.000 0.453 25 I N 1.012 121.288 120.570 -0.489 0.000 2.226 25 I HA -0.261 3.854 4.170 -0.091 0.000 0.245 25 I C 2.541 178.108 176.117 -0.917 0.000 1.100 25 I CA 1.033 61.642 61.300 -1.151 0.000 1.374 25 I CB -0.322 37.105 38.000 -0.956 0.000 1.057 25 I HN 0.217 nan 8.210 nan 0.000 0.413 26 A N 0.512 123.070 122.820 -0.435 0.000 1.902 26 A HA -0.266 4.000 4.320 -0.091 0.000 0.217 26 A C 2.228 179.694 177.584 -0.197 0.000 1.181 26 A CA 1.521 53.400 52.037 -0.263 0.000 0.623 26 A CB -0.957 17.957 19.000 -0.142 0.000 0.818 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 F N 0.859 120.676 119.950 -0.222 0.000 2.102 27 F HA -0.168 4.296 4.527 -0.105 0.000 0.298 27 F C 1.925 177.719 175.800 -0.009 0.000 1.105 27 F CA 2.053 59.999 58.000 -0.090 0.000 1.239 27 F CB -0.509 38.470 39.000 -0.036 0.000 0.991 27 F HN 0.379 nan 8.300 nan 0.000 0.474 28 F N -0.158 119.782 119.950 -0.016 0.000 2.456 28 F HA 0.182 4.666 4.527 -0.071 0.000 0.298 28 F C 1.950 177.683 175.800 -0.110 0.000 1.104 28 F CA 0.661 58.610 58.000 -0.085 0.000 1.435 28 F CB -1.310 37.715 39.000 0.041 0.000 1.078 28 F HN -0.198 nan 8.300 nan 0.000 0.546 29 R N 0.892 121.358 120.500 -0.056 0.000 2.297 29 R HA 0.087 4.372 4.340 -0.091 0.000 0.197 29 R C 0.346 176.604 176.300 -0.070 0.000 0.943 29 R CA 0.206 56.313 56.100 0.011 0.000 1.038 29 R CB -0.219 30.020 30.300 -0.103 0.000 0.957 29 R HN 0.205 nan 8.270 nan 0.000 0.484 30 K N 1.425 121.727 120.400 -0.164 0.000 3.071 30 K HA -0.156 4.110 4.320 -0.091 0.000 0.265 30 K C -1.013 175.515 176.600 -0.119 0.000 1.060 30 K CA 0.941 57.118 56.287 -0.183 0.000 0.767 30 K CB -0.960 31.447 32.500 -0.154 0.000 1.241 30 K HN 0.234 nan 8.250 nan 0.000 0.486 31 D N 0.276 120.605 120.400 -0.118 0.000 2.440 31 D HA 0.293 4.879 4.640 -0.091 0.000 0.258 31 D C 0.408 176.657 176.300 -0.085 0.000 1.092 31 D CA -0.486 53.461 54.000 -0.088 0.000 1.016 31 D CB 0.748 41.497 40.800 -0.086 0.000 1.141 31 D HN -0.045 nan 8.370 nan 0.000 0.552 32 D N -0.489 119.868 120.400 -0.071 0.000 2.423 32 D HA 0.304 4.890 4.640 -0.091 0.000 0.255 32 D C -0.386 175.865 176.300 -0.082 0.000 1.174 32 D CA -0.015 53.946 54.000 -0.064 0.000 1.008 32 D CB 1.174 41.941 40.800 -0.055 0.000 1.101 32 D HN -0.001 nan 8.370 nan 0.000 0.516 33 S N -0.087 115.567 115.700 -0.076 0.000 2.472 33 S HA 0.597 5.012 4.470 -0.091 0.000 0.303 33 S C -0.955 173.581 174.600 -0.107 0.000 1.099 33 S CA -0.599 57.545 58.200 -0.094 0.000 1.077 33 S CB 0.995 64.150 63.200 -0.074 0.000 1.031 33 S HN 0.293 nan 8.310 nan 0.000 0.487 34 L N 4.420 125.554 121.223 -0.148 0.000 2.493 34 L HA 0.651 4.937 4.340 -0.091 0.000 0.265 34 L C -1.767 174.974 176.870 -0.215 0.000 0.954 34 L CA -0.226 54.500 54.840 -0.190 0.000 0.844 34 L CB 1.490 43.381 42.059 -0.279 0.000 1.302 34 L HN 0.645 nan 8.230 nan 0.000 0.405 35 I N 5.012 125.492 120.570 -0.150 0.000 2.354 35 I HA 0.326 4.442 4.170 -0.091 0.000 0.292 35 I C -1.147 175.007 176.117 0.062 0.000 0.989 35 I CA -0.566 60.679 61.300 -0.092 0.000 1.188 35 I CB 1.213 39.127 38.000 -0.142 0.000 1.342 35 I HN 0.451 nan 8.210 nan 0.000 0.457 36 Y N 4.082 124.437 120.300 0.091 0.000 2.385 36 Y HA 0.306 4.806 4.550 -0.084 0.000 0.341 36 Y C 0.602 176.603 175.900 0.168 0.000 0.965 36 Y CA -0.955 57.202 58.100 0.094 0.000 1.180 36 Y CB 1.666 40.175 38.460 0.082 0.000 1.139 36 Y HN 0.358 nan 8.280 nan 0.000 0.502 37 T N 5.898 120.618 114.554 0.276 0.000 2.756 37 T HA 0.528 4.824 4.350 -0.091 0.000 0.290 37 T C -0.088 174.629 174.700 0.029 0.000 0.985 37 T CA -0.564 61.656 62.100 0.200 0.000 0.955 37 T CB -0.199 68.789 68.868 0.199 0.000 0.930 37 T HN 0.453 nan 8.240 nan 0.000 0.451 38 I N 5.112 125.662 120.570 -0.033 0.000 2.533 38 I HA 0.055 4.170 4.170 -0.091 0.000 0.284 38 I C 2.049 178.075 176.117 -0.152 0.000 1.109 38 I CA -0.269 60.988 61.300 -0.072 0.000 1.412 38 I CB 1.170 39.144 38.000 -0.043 0.000 1.396 38 I HN 0.836 nan 8.210 nan 0.000 0.543 39 S N 5.977 121.550 115.700 -0.212 0.000 2.359 39 S HA -0.195 4.220 4.470 -0.091 0.000 0.223 39 S C 0.230 174.323 174.600 -0.845 0.000 1.039 39 S CA 1.108 58.990 58.200 -0.530 0.000 1.042 39 S CB -0.245 62.626 63.200 -0.547 0.000 0.915 39 S HN 0.553 nan 8.310 nan 0.000 0.439 40 Y N 1.699 121.858 120.300 -0.234 0.000 2.492 40 Y HA 0.663 5.160 4.550 -0.088 0.000 0.346 40 Y C -2.689 172.987 175.900 -0.373 0.000 0.997 40 Y CA -2.859 54.940 58.100 -0.502 0.000 1.025 40 Y CB 1.449 39.320 38.460 -0.983 0.000 1.263 40 Y HN 0.045 nan 8.280 nan 0.000 0.454 41 P HA 0.233 nan 4.420 nan 0.000 0.276 41 P C -2.477 174.688 177.300 -0.225 0.000 1.252 41 P CA -1.827 61.186 63.100 -0.144 0.000 0.802 41 P CB 1.714 33.349 31.700 -0.109 0.000 1.035 42 P HA -0.148 nan 4.420 nan 0.000 0.216 42 P C 1.201 178.464 177.300 -0.062 0.000 1.150 42 P CA 1.554 64.652 63.100 -0.002 0.000 0.837 42 P CB -0.036 31.719 31.700 0.091 0.000 0.786 43 E N -1.653 118.463 120.200 -0.141 0.000 2.209 43 E HA -0.225 4.071 4.350 -0.091 0.000 0.196 43 E C 1.780 178.079 176.600 -0.501 0.000 0.993 43 E CA 0.848 57.150 56.400 -0.164 0.000 0.819 43 E CB -1.233 28.462 29.700 -0.008 0.000 0.745 43 E HN 0.364 nan 8.360 nan 0.000 0.477 44 Y N -0.141 119.448 120.300 -1.184 0.000 2.241 44 Y HA -0.276 4.220 4.550 -0.089 0.000 0.286 44 Y C 1.213 176.472 175.900 -1.068 0.000 1.166 44 Y CA 1.552 58.622 58.100 -1.717 0.000 1.203 44 Y CB -0.133 37.377 38.460 -1.584 0.000 0.977 44 Y HN 0.040 nan 8.280 nan 0.000 0.529 45 F N -0.201 119.532 119.950 -0.362 0.000 2.789 45 F HA 0.134 4.606 4.527 -0.092 0.000 0.300 45 F C 0.567 176.267 175.800 -0.167 0.000 1.132 45 F CA -0.082 57.763 58.000 -0.259 0.000 1.404 45 F CB -0.313 38.580 39.000 -0.179 0.000 1.114 45 F HN -0.179 nan 8.300 nan 0.000 0.584 46 L N 2.499 123.704 121.223 -0.031 0.000 2.417 46 L HA 0.132 4.418 4.340 -0.091 0.000 0.268 46 L C -0.703 176.168 176.870 0.000 0.000 1.158 46 L CA -1.728 53.120 54.840 0.013 0.000 0.819 46 L CB 0.281 42.358 42.059 0.029 0.000 1.112 46 L HN -0.168 nan 8.230 nan 0.000 0.458 47 P HA -0.210 nan 4.420 nan 0.000 0.216 47 P C 0.403 177.706 177.300 0.006 0.000 1.150 47 P CA 1.466 64.565 63.100 -0.001 0.000 0.843 47 P CB 0.021 31.723 31.700 0.002 0.000 0.787 48 D N -1.853 118.563 120.400 0.027 0.000 2.340 48 D HA -0.031 4.555 4.640 -0.091 0.000 0.217 48 D C 0.365 176.689 176.300 0.041 0.000 1.081 48 D CA -0.828 53.184 54.000 0.021 0.000 0.842 48 D CB -1.247 39.562 40.800 0.016 0.000 0.934 48 D HN 0.078 nan 8.370 nan 0.000 0.511 49 F N 2.387 122.279 119.950 -0.097 0.000 2.602 49 F HA 0.176 4.647 4.527 -0.093 0.000 0.385 49 F C -1.326 174.420 175.800 -0.089 0.000 1.063 49 F CA -2.062 55.876 58.000 -0.103 0.000 1.233 49 F CB 0.929 39.820 39.000 -0.181 0.000 1.067 49 F HN -0.221 nan 8.300 nan 0.000 0.564 50 P HA 0.126 nan 4.420 nan 0.000 0.220 50 P C -0.105 176.869 177.300 -0.543 0.000 1.148 50 P CA 1.439 64.236 63.100 -0.506 0.000 0.803 50 P CB -0.141 31.291 31.700 -0.447 0.000 0.782 51 G N -1.684 106.466 108.800 -1.084 0.000 2.484 51 G HA2 -0.072 3.834 3.960 -0.091 0.000 0.685 51 G HA3 -0.072 3.834 3.960 -0.091 0.000 0.685 51 G C -1.075 173.715 174.900 -0.182 0.000 1.294 51 G CA -1.054 43.834 45.100 -0.355 0.000 0.879 51 G HN 0.122 nan 8.290 nan 0.000 0.646 52 L N 0.607 122.025 121.223 0.324 0.000 2.464 52 L HA 0.324 4.610 4.340 -0.091 0.000 0.264 52 L C 1.996 178.986 176.870 0.201 0.000 1.199 52 L CA -0.696 54.338 54.840 0.322 0.000 0.818 52 L CB 0.583 42.854 42.059 0.353 0.000 1.102 52 L HN 0.578 nan 8.230 nan 0.000 0.473 53 L N 2.156 123.505 121.223 0.211 0.000 2.291 53 L HA 0.019 4.305 4.340 -0.091 0.000 0.214 53 L C 0.570 177.598 176.870 0.264 0.000 1.120 53 L CA 0.849 55.860 54.840 0.284 0.000 0.799 53 L CB -0.137 42.092 42.059 0.284 0.000 0.925 53 L HN 0.666 nan 8.230 nan 0.000 0.446 54 M N -2.979 116.724 119.600 0.172 0.000 2.833 54 M HA 0.351 4.777 4.480 -0.091 0.000 0.270 54 M C -0.459 175.895 176.300 0.091 0.000 1.209 54 M CA -0.859 54.499 55.300 0.096 0.000 0.826 54 M CB 1.469 34.107 32.600 0.063 0.000 1.657 54 M HN -0.164 nan 8.290 nan 0.000 0.492 55 T N -0.766 113.822 114.554 0.057 0.000 2.860 55 T HA 0.336 4.632 4.350 -0.091 0.000 0.299 55 T C 1.067 175.782 174.700 0.025 0.000 1.045 55 T CA -0.528 61.607 62.100 0.060 0.000 1.071 55 T CB 1.061 69.955 68.868 0.042 0.000 0.985 55 T HN 0.506 nan 8.240 nan 0.000 0.537 56 V N 1.180 121.091 119.914 -0.005 0.000 2.392 56 V HA -0.146 3.919 4.120 -0.091 0.000 0.249 56 V C 2.824 178.902 176.094 -0.028 0.000 1.059 56 V CA 2.299 64.561 62.300 -0.064 0.000 1.051 56 V CB -1.019 30.713 31.823 -0.153 0.000 0.658 56 V HN 1.071 nan 8.190 nan 0.000 0.455 57 E N 0.184 120.380 120.200 -0.007 0.000 2.051 57 E HA -0.204 4.092 4.350 -0.091 0.000 0.192 57 E C 2.339 178.939 176.600 0.000 0.000 0.991 57 E CA 1.689 58.088 56.400 -0.001 0.000 0.799 57 E CB -0.088 29.616 29.700 0.007 0.000 0.748 57 E HN 0.611 nan 8.360 nan 0.000 0.449 58 S N 0.571 116.272 115.700 0.002 0.000 2.368 58 S HA -0.182 4.233 4.470 -0.091 0.000 0.225 58 S C 1.895 176.501 174.600 0.010 0.000 1.030 58 S CA 1.313 59.514 58.200 0.002 0.000 0.999 58 S CB -0.314 62.884 63.200 -0.003 0.000 0.844 58 S HN 0.268 nan 8.310 nan 0.000 0.459 59 R N 0.898 121.405 120.500 0.011 0.000 2.073 59 R HA -0.085 4.201 4.340 -0.091 0.000 0.234 59 R C 2.089 178.393 176.300 0.007 0.000 1.134 59 R CA 1.480 57.588 56.100 0.013 0.000 0.952 59 R CB -0.483 29.821 30.300 0.006 0.000 0.850 59 R HN 0.252 nan 8.270 nan 0.000 0.433 60 V N 1.192 121.107 119.914 0.002 0.000 2.343 60 V HA -0.235 3.830 4.120 -0.091 0.000 0.247 60 V C 2.324 178.423 176.094 0.008 0.000 1.051 60 V CA 2.196 64.498 62.300 0.003 0.000 1.036 60 V CB -0.591 31.233 31.823 0.003 0.000 0.654 60 V HN 0.499 nan 8.190 nan 0.000 0.451 61 E N -0.441 119.764 120.200 0.008 0.000 2.085 61 E HA -0.265 4.031 4.350 -0.091 0.000 0.194 61 E C 2.266 178.876 176.600 0.017 0.000 0.994 61 E CA 1.680 58.084 56.400 0.008 0.000 0.801 61 E CB -0.113 29.590 29.700 0.005 0.000 0.743 61 E HN 0.538 nan 8.360 nan 0.000 0.453 62 M N 0.101 119.719 119.600 0.030 0.000 2.156 62 M HA -0.112 4.314 4.480 -0.091 0.000 0.264 62 M C 2.343 178.711 176.300 0.114 0.000 1.067 62 M CA 0.990 56.328 55.300 0.063 0.000 1.131 62 M CB -0.033 32.611 32.600 0.073 0.000 1.368 62 M HN 0.208 nan 8.290 nan 0.000 0.416 63 L N -0.816 120.441 121.223 0.055 0.000 2.079 63 L HA -0.213 4.073 4.340 -0.091 0.000 0.210 63 L C 2.377 179.300 176.870 0.088 0.000 1.081 63 L CA 0.991 55.847 54.840 0.027 0.000 0.752 63 L CB -0.641 41.367 42.059 -0.086 0.000 0.896 63 L HN 0.243 nan 8.230 nan 0.000 0.433 64 S N -0.529 115.196 115.700 0.042 0.000 2.469 64 S HA -0.117 4.299 4.470 -0.091 0.000 0.238 64 S C 1.885 176.486 174.600 0.002 0.000 0.998 64 S CA 0.885 59.096 58.200 0.018 0.000 0.957 64 S CB -0.226 62.976 63.200 0.004 0.000 0.764 64 S HN 0.392 nan 8.310 nan 0.000 0.514 65 R N -0.686 119.810 120.500 -0.006 0.000 2.235 65 R HA 0.026 4.312 4.340 -0.091 0.000 0.213 65 R C 1.234 177.390 176.300 -0.239 0.000 1.059 65 R CA 0.884 56.904 56.100 -0.133 0.000 0.997 65 R CB -0.124 30.058 30.300 -0.196 0.000 0.884 65 R HN 0.492 nan 8.270 nan 0.000 0.462 66 Y N -0.614 119.635 120.300 -0.085 0.000 2.396 66 Y HA 0.311 4.816 4.550 -0.074 0.000 0.292 66 Y C 0.897 176.740 175.900 -0.095 0.000 1.128 66 Y CA 0.362 58.404 58.100 -0.098 0.000 1.194 66 Y CB 0.628 39.006 38.460 -0.136 0.000 1.124 66 Y HN -0.004 nan 8.280 nan 0.000 0.543 67 A N -0.452 122.406 122.820 0.064 0.000 2.544 67 A HA 0.444 4.709 4.320 -0.091 0.000 0.291 67 A C -1.140 176.435 177.584 -0.016 0.000 1.055 67 A CA -1.007 51.030 52.037 -0.000 0.000 0.651 67 A CB 0.395 19.380 19.000 -0.024 0.000 1.296 67 A HN 0.072 nan 8.150 nan 0.000 0.431 68 R N 0.418 120.902 120.500 -0.026 0.000 2.537 68 R HA 0.306 4.592 4.340 -0.091 0.000 0.281 68 R C -0.824 175.463 176.300 -0.020 0.000 0.988 68 R CA 1.230 57.317 56.100 -0.021 0.000 1.077 68 R CB 0.039 30.324 30.300 -0.025 0.000 0.932 68 R HN 0.633 nan 8.270 nan 0.000 0.409 69 T N 4.053 118.608 114.554 0.003 0.000 2.812 69 T HA 0.369 4.665 4.350 -0.091 0.000 0.282 69 T C -0.996 173.744 174.700 0.066 0.000 0.990 69 T CA -0.613 61.501 62.100 0.023 0.000 0.960 69 T CB 1.734 70.608 68.868 0.010 0.000 0.948 69 T HN 0.278 nan 8.240 nan 0.000 0.438 70 V N 3.887 123.881 119.914 0.134 0.000 2.487 70 V HA 0.395 4.461 4.120 -0.091 0.000 0.298 70 V C 0.021 176.218 176.094 0.171 0.000 1.028 70 V CA -0.833 61.578 62.300 0.185 0.000 0.860 70 V CB 1.966 33.986 31.823 0.328 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.427 71 V N 6.451 126.415 119.914 0.084 0.000 2.530 71 V HA 0.304 4.369 4.120 -0.091 0.000 0.282 71 V C 0.117 176.195 176.094 -0.027 0.000 1.048 71 V CA -0.242 62.073 62.300 0.024 0.000 0.997 71 V CB 1.271 33.092 31.823 -0.004 0.000 0.987 71 V HN 0.585 nan 8.190 nan 0.000 0.477 72 L N 4.131 125.296 121.223 -0.095 0.000 2.264 72 L HA 0.394 4.680 4.340 -0.091 0.000 0.289 72 L C 0.135 176.946 176.870 -0.098 0.000 1.044 72 L CA -0.510 54.203 54.840 -0.212 0.000 0.807 72 L CB 1.312 43.168 42.059 -0.339 0.000 1.192 72 L HN 0.589 nan 8.230 nan 0.000 0.425 73 D N 2.648 123.025 120.400 -0.039 0.000 2.338 73 D HA -0.066 4.519 4.640 -0.091 0.000 0.255 73 D C 0.818 177.151 176.300 0.054 0.000 1.237 73 D CA -0.017 54.020 54.000 0.062 0.000 0.883 73 D CB 0.663 41.542 40.800 0.131 0.000 1.087 73 D HN 0.374 nan 8.370 nan 0.000 0.485 74 F N 4.596 124.499 119.950 -0.079 0.000 2.085 74 F HA -0.300 4.171 4.527 -0.094 0.000 0.299 74 F C 1.349 177.006 175.800 -0.238 0.000 1.096 74 F CA 1.676 59.571 58.000 -0.177 0.000 1.227 74 F CB -0.355 38.525 39.000 -0.201 0.000 0.983 74 F HN 0.370 nan 8.300 nan 0.000 0.482 75 F N 0.152 120.123 119.950 0.034 0.000 2.269 75 F HA -0.065 4.409 4.527 -0.088 0.000 0.301 75 F C 2.532 178.244 175.800 -0.147 0.000 1.082 75 F CA 1.431 59.360 58.000 -0.119 0.000 1.360 75 F CB -0.745 38.294 39.000 0.065 0.000 1.041 75 F HN -0.124 nan 8.300 nan 0.000 0.512 76 R N 0.196 120.737 120.500 0.068 0.000 2.200 76 R HA 0.087 4.373 4.340 -0.091 0.000 0.208 76 R C 1.925 178.235 176.300 0.017 0.000 1.033 76 R CA 0.920 57.055 56.100 0.060 0.000 1.000 76 R CB -0.041 30.325 30.300 0.110 0.000 0.906 76 R HN 0.456 nan 8.270 nan 0.000 0.462 77 I N -2.367 118.149 120.570 -0.090 0.000 4.323 77 I HA 0.091 4.207 4.170 -0.091 0.000 0.328 77 I C 1.438 177.468 176.117 -0.146 0.000 1.310 77 I CA -0.013 61.268 61.300 -0.031 0.000 1.186 77 I CB 0.083 38.081 38.000 -0.003 0.000 1.130 77 I HN -0.063 nan 8.210 nan 0.000 0.411 78 K N 1.321 121.470 120.400 -0.418 0.000 2.152 78 K HA -0.173 4.092 4.320 -0.091 0.000 0.206 78 K C 0.846 177.299 176.600 -0.245 0.000 1.048 78 K CA 2.032 58.028 56.287 -0.486 0.000 0.933 78 K CB -0.376 31.553 32.500 -0.952 0.000 0.721 78 K HN 0.333 nan 8.250 nan 0.000 0.447 79 D N 1.062 121.360 120.400 -0.170 0.000 2.333 79 D HA 0.095 4.680 4.640 -0.091 0.000 0.208 79 D C 0.785 177.058 176.300 -0.044 0.000 0.984 79 D CA 0.144 54.088 54.000 -0.094 0.000 0.873 79 D CB 0.062 40.821 40.800 -0.069 0.000 0.935 79 D HN 0.176 nan 8.370 nan 0.000 0.521 80 L N 1.687 122.910 121.223 0.000 0.000 2.506 80 L HA -0.001 4.285 4.340 -0.091 0.000 0.281 80 L C 1.376 178.265 176.870 0.032 0.000 1.228 80 L CA 0.132 55.009 54.840 0.062 0.000 0.850 80 L CB 0.168 42.337 42.059 0.184 0.000 1.110 80 L HN 0.013 nan 8.230 nan 0.000 0.496 81 T N -0.945 113.629 114.554 0.033 0.000 2.849 81 T HA 0.232 4.527 4.350 -0.091 0.000 0.284 81 T C -1.863 172.835 174.700 -0.003 0.000 1.004 81 T CA -1.746 60.338 62.100 -0.028 0.000 1.021 81 T CB 1.266 70.128 68.868 -0.009 0.000 1.013 81 T HN 0.352 nan 8.240 nan 0.000 0.527 82 P HA -0.088 nan 4.420 nan 0.000 0.216 82 P C 1.247 178.624 177.300 0.130 0.000 1.150 82 P CA 1.075 63.967 63.100 -0.347 0.000 0.843 82 P CB 0.048 30.906 31.700 -1.404 0.000 0.787 83 E N -0.634 119.657 120.200 0.153 0.000 2.031 83 E HA -0.112 4.183 4.350 -0.091 0.000 0.193 83 E C 2.330 179.091 176.600 0.268 0.000 0.994 83 E CA 1.722 58.330 56.400 0.345 0.000 0.800 83 E CB -1.528 28.326 29.700 0.256 0.000 0.752 83 E HN 0.217 nan 8.360 nan 0.000 0.447 84 G N -0.304 108.612 108.800 0.194 0.000 2.422 84 G HA2 -0.256 3.650 3.960 -0.091 0.000 0.218 84 G HA3 -0.256 3.650 3.960 -0.091 0.000 0.218 84 G C 1.444 176.462 174.900 0.196 0.000 1.140 84 G CA 0.472 45.662 45.100 0.149 0.000 0.775 84 G HN 0.241 nan 8.290 nan 0.000 0.545 85 F N 1.222 121.294 119.950 0.204 0.000 2.102 85 F HA -0.083 4.386 4.527 -0.097 0.000 0.298 85 F C 2.679 178.630 175.800 0.251 0.000 1.105 85 F CA 1.449 59.615 58.000 0.277 0.000 1.239 85 F CB -0.221 38.957 39.000 0.297 0.000 0.991 85 F HN 0.002 nan 8.300 nan 0.000 0.474 86 V N 0.615 120.787 119.914 0.430 0.000 2.295 86 V HA -0.326 3.740 4.120 -0.091 0.000 0.246 86 V C 2.386 178.551 176.094 0.118 0.000 1.049 86 V CA 2.315 64.796 62.300 0.302 0.000 1.024 86 V CB -0.847 31.229 31.823 0.423 0.000 0.648 86 V HN 0.465 nan 8.190 nan 0.000 0.447 87 E N 0.318 120.582 120.200 0.107 0.000 2.058 87 E HA -0.297 3.999 4.350 -0.091 0.000 0.194 87 E C 2.427 178.976 176.600 -0.085 0.000 0.997 87 E CA 1.821 58.236 56.400 0.026 0.000 0.801 87 E CB -0.119 29.605 29.700 0.041 0.000 0.746 87 E HN 0.506 nan 8.360 nan 0.000 0.450 88 R N -1.486 118.903 120.500 -0.185 0.000 2.127 88 R HA -0.068 4.217 4.340 -0.091 0.000 0.217 88 R C 1.155 177.061 176.300 -0.658 0.000 1.074 88 R CA 1.099 56.932 56.100 -0.446 0.000 0.991 88 R CB 0.109 30.039 30.300 -0.616 0.000 0.895 88 R HN 0.244 nan 8.270 nan 0.000 0.450 89 Y N -1.156 118.935 120.300 -0.349 0.000 2.444 89 Y HA 0.280 4.776 4.550 -0.090 0.000 0.252 89 Y C 0.775 176.658 175.900 -0.029 0.000 1.091 89 Y CA -0.055 57.847 58.100 -0.329 0.000 1.276 89 Y CB 0.941 38.854 38.460 -0.912 0.000 1.170 89 Y HN -0.081 nan 8.280 nan 0.000 0.517 90 L N -0.558 120.711 121.223 0.076 0.000 3.218 90 L HA 0.308 4.593 4.340 -0.091 0.000 0.279 90 L C 0.110 177.024 176.870 0.074 0.000 1.287 90 L CA -0.111 54.806 54.840 0.128 0.000 1.024 90 L CB 0.399 42.563 42.059 0.176 0.000 1.409 90 L HN -0.123 nan 8.230 nan 0.000 0.580 91 S N 0.680 116.400 115.700 0.034 0.000 2.510 91 S HA 0.364 4.779 4.470 -0.091 0.000 0.279 91 S C 1.192 175.803 174.600 0.019 0.000 1.284 91 S CA 0.629 58.840 58.200 0.019 0.000 1.059 91 S CB 0.968 64.163 63.200 -0.009 0.000 0.901 91 S HN 0.695 nan 8.310 nan 0.000 0.491 92 G N 2.338 111.150 108.800 0.020 0.000 2.143 92 G HA2 -0.220 3.686 3.960 -0.091 0.000 0.248 92 G HA3 -0.220 3.686 3.960 -0.091 0.000 0.248 92 G C -0.005 174.903 174.900 0.015 0.000 0.991 92 G CA 0.013 45.121 45.100 0.013 0.000 0.689 92 G HN 0.679 nan 8.290 nan 0.000 0.522 93 V N 1.418 121.350 119.914 0.029 0.000 2.370 93 V HA 0.553 4.619 4.120 -0.091 0.000 0.279 93 V C 1.318 177.435 176.094 0.039 0.000 1.029 93 V CA 0.459 62.775 62.300 0.027 0.000 0.870 93 V CB 1.621 33.468 31.823 0.040 0.000 0.984 93 V HN 0.695 nan 8.190 nan 0.000 0.451 94 S N 3.034 118.754 115.700 0.033 0.000 2.503 94 S HA 0.514 4.929 4.470 -0.091 0.000 0.215 94 S C 0.546 175.186 174.600 0.067 0.000 1.003 94 S CA 0.323 58.550 58.200 0.045 0.000 0.910 94 S CB 0.543 63.766 63.200 0.038 0.000 0.790 94 S HN 1.052 nan 8.310 nan 0.000 0.514 95 A N 1.293 124.159 122.820 0.076 0.000 2.488 95 A HA 0.734 5.000 4.320 -0.091 0.000 0.298 95 A C -0.710 176.937 177.584 0.105 0.000 1.044 95 A CA -0.626 51.491 52.037 0.134 0.000 0.693 95 A CB 1.741 20.887 19.000 0.242 0.000 1.272 95 A HN 1.004 nan 8.150 nan 0.000 0.402 96 V N -0.262 119.730 119.914 0.129 0.000 2.823 96 V HA 0.912 4.977 4.120 -0.091 0.000 0.312 96 V C -0.875 175.282 176.094 0.106 0.000 1.072 96 V CA -0.779 61.560 62.300 0.065 0.000 0.937 96 V CB 1.610 33.442 31.823 0.015 0.000 1.013 96 V HN 0.829 nan 8.190 nan 0.000 0.430 97 V N 4.904 124.832 119.914 0.024 0.000 2.378 97 V HA 0.797 4.862 4.120 -0.091 0.000 0.288 97 V C 0.038 176.102 176.094 -0.049 0.000 1.016 97 V CA 0.033 62.355 62.300 0.037 0.000 0.840 97 V CB 1.210 33.023 31.823 -0.017 0.000 0.994 97 V HN 1.265 nan 8.190 nan 0.000 0.431 98 V N 1.988 121.860 119.914 -0.072 0.000 3.159 98 V HA 1.025 5.090 4.120 -0.091 0.000 0.308 98 V C 0.366 176.455 176.094 -0.009 0.000 1.190 98 V CA -0.386 61.801 62.300 -0.187 0.000 1.037 98 V CB 1.620 33.061 31.823 -0.636 0.000 1.060 98 V HN 0.852 nan 8.190 nan 0.000 0.437 99 G N 0.882 109.706 108.800 0.040 0.000 2.616 99 G HA2 0.459 4.364 3.960 -0.091 0.000 0.268 99 G HA3 0.459 4.364 3.960 -0.091 0.000 0.268 99 G C -0.089 174.895 174.900 0.140 0.000 1.213 99 G CA -0.906 44.262 45.100 0.114 0.000 0.926 99 G HN 0.844 nan 8.290 nan 0.000 0.523 100 R N 0.157 120.734 120.500 0.129 0.000 2.694 100 R HA 0.109 4.394 4.340 -0.091 0.000 0.268 100 R C -0.138 176.247 176.300 0.143 0.000 1.061 100 R CA 0.078 56.254 56.100 0.126 0.000 1.133 100 R CB 0.146 30.502 30.300 0.095 0.000 1.020 100 R HN 0.697 nan 8.270 nan 0.000 0.475 101 D N 0.296 120.777 120.400 0.135 0.000 2.945 101 D HA -0.236 4.350 4.640 -0.091 0.000 0.225 101 D C -0.227 176.160 176.300 0.145 0.000 1.158 101 D CA 0.858 54.923 54.000 0.109 0.000 0.805 101 D CB -1.268 39.575 40.800 0.071 0.000 1.098 101 D HN 0.425 nan 8.370 nan 0.000 0.426 102 F N 1.655 121.634 119.950 0.049 0.000 2.529 102 F HA 0.274 4.768 4.527 -0.056 0.000 0.365 102 F C 0.718 176.558 175.800 0.066 0.000 1.102 102 F CA 0.246 58.276 58.000 0.050 0.000 1.271 102 F CB 0.492 39.532 39.000 0.066 0.000 1.120 102 F HN -0.201 nan 8.300 nan 0.000 0.579 103 R N 6.054 126.134 120.500 -0.700 0.000 2.837 103 R HA 0.608 4.894 4.340 -0.091 0.000 0.271 103 R C -1.487 174.352 176.300 -0.768 0.000 0.993 103 R CA -0.751 54.985 56.100 -0.606 0.000 0.931 103 R CB 2.209 32.307 30.300 -0.338 0.000 1.206 103 R HN 0.791 nan 8.270 nan 0.000 0.474 104 F N -2.599 116.910 119.950 -0.734 0.000 2.773 104 F HA 0.660 5.136 4.527 -0.086 0.000 0.314 104 F C -0.100 175.409 175.800 -0.484 0.000 1.160 104 F CA -0.350 57.224 58.000 -0.710 0.000 0.920 104 F CB 1.034 39.412 39.000 -1.037 0.000 1.323 104 F HN 0.812 nan 8.300 nan 0.000 0.457 105 G N 1.450 110.104 108.800 -0.243 0.000 2.781 105 G HA2 -0.083 3.823 3.960 -0.091 0.000 0.683 105 G HA3 -0.083 3.823 3.960 -0.091 0.000 0.683 105 G C -1.127 173.638 174.900 -0.226 0.000 1.390 105 G CA -0.534 44.436 45.100 -0.217 0.000 0.850 105 G HN 1.026 nan 8.290 nan 0.000 0.557 106 K N 0.745 121.043 120.400 -0.169 0.000 2.436 106 K HA 0.219 4.485 4.320 -0.091 0.000 0.275 106 K C 1.179 177.678 176.600 -0.167 0.000 0.999 106 K CA 0.454 56.653 56.287 -0.148 0.000 0.980 106 K CB -0.013 32.421 32.500 -0.109 0.000 0.919 106 K HN 0.719 nan 8.250 nan 0.000 0.484 107 N N 1.654 120.273 118.700 -0.135 0.000 2.708 107 N HA -0.279 4.406 4.740 -0.091 0.000 0.251 107 N C -0.199 175.212 175.510 -0.166 0.000 1.123 107 N CA 1.085 54.060 53.050 -0.125 0.000 0.739 107 N CB -1.718 36.703 38.487 -0.109 0.000 1.113 107 N HN 0.827 nan 8.380 nan 0.000 0.561 108 A N -1.198 121.496 122.820 -0.211 0.000 2.748 108 A HA -0.303 3.963 4.320 -0.091 0.000 0.297 108 A C 1.666 179.046 177.584 -0.339 0.000 1.508 108 A CA 1.778 53.647 52.037 -0.280 0.000 0.799 108 A CB -2.077 16.800 19.000 -0.204 0.000 1.011 108 A HN 1.185 nan 8.150 nan 0.000 0.500 109 S N -1.182 114.295 115.700 -0.372 0.000 2.481 109 S HA 0.322 4.738 4.470 -0.091 0.000 0.231 109 S C 1.155 175.409 174.600 -0.576 0.000 0.996 109 S CA 0.738 58.713 58.200 -0.375 0.000 0.942 109 S CB -0.267 62.750 63.200 -0.304 0.000 0.768 109 S HN 1.961 nan 8.310 nan 0.000 0.520 110 G N 1.841 110.050 108.800 -0.985 0.000 2.420 110 G HA2 0.557 4.463 3.960 -0.091 0.000 0.284 110 G HA3 0.557 4.463 3.960 -0.091 0.000 0.284 110 G C -0.463 173.866 174.900 -0.953 0.000 1.177 110 G CA -0.664 43.514 45.100 -1.537 0.000 0.841 110 G HN 0.580 nan 8.290 nan 0.000 0.527 111 N N -0.927 117.598 118.700 -0.292 0.000 3.344 111 N HA 0.517 5.202 4.740 -0.091 0.000 0.296 111 N C 0.926 176.677 175.510 0.402 0.000 1.571 111 N CA -0.133 52.976 53.050 0.098 0.000 0.844 111 N CB 0.783 39.288 38.487 0.030 0.000 1.718 111 N HN 0.480 nan 8.380 nan 0.000 0.589 112 A N -0.123 122.907 122.820 0.349 0.000 1.933 112 A HA -0.121 4.145 4.320 -0.091 0.000 0.218 112 A C 2.107 179.836 177.584 0.242 0.000 1.175 112 A CA 2.274 54.498 52.037 0.310 0.000 0.628 112 A CB -1.213 17.916 19.000 0.216 0.000 0.814 112 A HN 0.644 nan 8.150 nan 0.000 0.444 113 S N -1.498 114.320 115.700 0.197 0.000 2.353 113 S HA -0.181 4.235 4.470 -0.091 0.000 0.222 113 S C 1.728 176.433 174.600 0.174 0.000 1.035 113 S CA 1.681 59.968 58.200 0.145 0.000 1.025 113 S CB -0.496 62.772 63.200 0.113 0.000 0.902 113 S HN 0.628 nan 8.310 nan 0.000 0.440 114 F N 1.791 121.797 119.950 0.094 0.000 2.134 114 F HA -0.035 4.436 4.527 -0.095 0.000 0.299 114 F C 1.825 177.730 175.800 0.175 0.000 1.097 114 F CA 1.377 59.441 58.000 0.106 0.000 1.264 114 F CB -0.237 38.799 39.000 0.061 0.000 1.001 114 F HN 0.182 nan 8.300 nan 0.000 0.479 115 L N -0.043 121.453 121.223 0.455 0.000 2.083 115 L HA -0.205 4.081 4.340 -0.091 0.000 0.209 115 L C 2.611 179.552 176.870 0.119 0.000 1.083 115 L CA 1.378 56.423 54.840 0.342 0.000 0.752 115 L CB -0.601 41.679 42.059 0.369 0.000 0.899 115 L HN 0.060 nan 8.230 nan 0.000 0.433 116 R N 0.053 120.604 120.500 0.085 0.000 2.092 116 R HA -0.137 4.149 4.340 -0.091 0.000 0.231 116 R C 2.198 178.482 176.300 -0.027 0.000 1.119 116 R CA 1.067 57.181 56.100 0.023 0.000 0.970 116 R CB -0.132 30.181 30.300 0.022 0.000 0.864 116 R HN 0.324 nan 8.270 nan 0.000 0.440 117 K N 0.224 120.576 120.400 -0.080 0.000 2.283 117 K HA -0.039 4.227 4.320 -0.091 0.000 0.202 117 K C 1.183 177.683 176.600 -0.166 0.000 1.048 117 K CA 0.698 56.902 56.287 -0.138 0.000 0.948 117 K CB 0.242 32.617 32.500 -0.209 0.000 0.742 117 K HN -0.075 nan 8.250 nan 0.000 0.458 118 K N -0.140 120.158 120.400 -0.169 0.000 2.410 118 K HA 0.085 4.350 4.320 -0.091 0.000 0.200 118 K C 0.683 177.268 176.600 -0.025 0.000 1.023 118 K CA 0.396 56.617 56.287 -0.110 0.000 1.149 118 K CB 0.884 33.332 32.500 -0.085 0.000 0.859 118 K HN 0.352 nan 8.250 nan 0.000 0.514 119 G N 0.872 109.659 108.800 -0.023 0.000 2.143 119 G HA2 -0.240 3.666 3.960 -0.091 0.000 0.249 119 G HA3 -0.240 3.666 3.960 -0.091 0.000 0.249 119 G C 0.142 175.053 174.900 0.019 0.000 0.981 119 G CA 0.222 45.321 45.100 -0.001 0.000 0.665 119 G HN 0.136 nan 8.290 nan 0.000 0.528 120 V N 0.720 120.656 119.914 0.036 0.000 2.509 120 V HA 0.439 4.504 4.120 -0.091 0.000 0.284 120 V C 0.616 176.729 176.094 0.032 0.000 1.047 120 V CA -0.618 61.715 62.300 0.055 0.000 0.952 120 V CB 1.672 33.554 31.823 0.098 0.000 0.988 120 V HN 0.384 nan 8.190 nan 0.000 0.469 121 E N 2.569 122.779 120.200 0.017 0.000 2.283 121 E HA 0.465 4.761 4.350 -0.091 0.000 0.278 121 E C -1.151 175.406 176.600 -0.072 0.000 1.027 121 E CA -0.392 55.968 56.400 -0.066 0.000 0.843 121 E CB 1.867 31.504 29.700 -0.105 0.000 1.062 121 E HN 0.459 nan 8.360 nan 0.000 0.401 122 V N 4.191 124.022 119.914 -0.139 0.000 2.378 122 V HA 0.193 4.259 4.120 -0.091 0.000 0.288 122 V C -1.142 174.871 176.094 -0.135 0.000 1.016 122 V CA -0.793 61.476 62.300 -0.051 0.000 0.840 122 V CB 0.462 32.309 31.823 0.040 0.000 0.994 122 V HN 0.592 nan 8.190 nan 0.000 0.431 123 Y N 2.653 122.973 120.300 0.034 0.000 2.454 123 Y HA 0.408 4.942 4.550 -0.027 0.000 0.345 123 Y C 0.761 176.681 175.900 0.033 0.000 0.970 123 Y CA -0.433 57.691 58.100 0.041 0.000 1.204 123 Y CB 0.871 39.353 38.460 0.037 0.000 1.122 123 Y HN 0.601 nan 8.280 nan 0.000 0.514 124 E N 4.191 124.488 120.200 0.161 0.000 2.167 124 E HA 0.288 4.583 4.350 -0.091 0.000 0.284 124 E C -0.690 175.987 176.600 0.127 0.000 1.016 124 E CA -0.561 55.914 56.400 0.124 0.000 0.817 124 E CB 1.036 30.799 29.700 0.104 0.000 1.080 124 E HN 0.406 nan 8.360 nan 0.000 0.397 125 I N 3.699 124.339 120.570 0.115 0.000 2.315 125 I HA 0.112 4.228 4.170 -0.091 0.000 0.291 125 I C 0.718 176.893 176.117 0.097 0.000 1.006 125 I CA -0.596 60.768 61.300 0.107 0.000 1.265 125 I CB 0.646 38.708 38.000 0.104 0.000 1.387 125 I HN 0.407 nan 8.210 nan 0.000 0.475 126 E N 4.164 124.415 120.200 0.085 0.000 2.398 126 E HA 0.062 4.358 4.350 -0.091 0.000 0.263 126 E C -0.492 176.150 176.600 0.069 0.000 1.046 126 E CA -0.339 56.104 56.400 0.072 0.000 0.908 126 E CB 0.781 30.517 29.700 0.060 0.000 0.963 126 E HN 0.353 nan 8.360 nan 0.000 0.431 127 D N 0.592 121.029 120.400 0.062 0.000 2.400 127 D HA 0.048 4.633 4.640 -0.091 0.000 0.238 127 D C -0.244 176.078 176.300 0.037 0.000 1.157 127 D CA -0.065 53.966 54.000 0.052 0.000 0.889 127 D CB 0.753 41.575 40.800 0.038 0.000 1.199 127 D HN -0.021 nan 8.370 nan 0.000 0.436 128 V N 2.222 122.152 119.914 0.026 0.000 2.498 128 V HA 0.174 4.239 4.120 -0.091 0.000 0.279 128 V C 0.354 176.453 176.094 0.009 0.000 1.048 128 V CA -0.537 61.773 62.300 0.017 0.000 0.967 128 V CB 1.610 33.440 31.823 0.011 0.000 0.988 128 V HN 0.207 nan 8.190 nan 0.000 0.473 129 V N 5.701 125.623 119.914 0.013 0.000 2.483 129 V HA 0.540 4.605 4.120 -0.091 0.000 0.295 129 V C -0.197 175.905 176.094 0.013 0.000 1.035 129 V CA -0.476 61.837 62.300 0.022 0.000 0.896 129 V CB 1.850 33.685 31.823 0.020 0.000 0.986 129 V HN 0.576 nan 8.190 nan 0.000 0.447 130 V N 5.215 125.153 119.914 0.039 0.000 2.577 130 V HA 0.350 4.416 4.120 -0.091 0.000 0.303 130 V C -0.063 176.052 176.094 0.035 0.000 1.042 130 V CA -0.707 61.578 62.300 -0.025 0.000 0.872 130 V CB 1.758 33.471 31.823 -0.183 0.000 0.998 130 V HN 1.093 nan 8.190 nan 0.000 0.423 131 Q N 3.479 123.273 119.800 -0.010 0.000 2.426 131 Q HA -0.268 4.018 4.340 -0.091 0.000 0.359 131 Q C 0.898 176.932 176.000 0.057 0.000 1.381 131 Q CA 1.038 56.853 55.803 0.020 0.000 1.060 131 Q CB -2.032 26.717 28.738 0.019 0.000 1.253 131 Q HN 1.848 nan 8.270 nan 0.000 0.363 132 G N -0.114 108.711 108.800 0.041 0.000 2.220 132 G HA2 -0.367 3.539 3.960 -0.091 0.000 0.269 132 G HA3 -0.367 3.539 3.960 -0.091 0.000 0.269 132 G C 0.083 175.010 174.900 0.046 0.000 0.977 132 G CA 0.871 45.994 45.100 0.037 0.000 0.634 132 G HN 0.532 nan 8.290 nan 0.000 0.539 133 K N 0.250 120.699 120.400 0.082 0.000 2.207 133 K HA 0.519 4.785 4.320 -0.091 0.000 0.255 133 K C 0.373 177.014 176.600 0.068 0.000 0.941 133 K CA -0.915 55.412 56.287 0.066 0.000 0.825 133 K CB 1.227 33.763 32.500 0.060 0.000 1.119 133 K HN 0.150 nan 8.250 nan 0.000 0.430 134 R N 1.496 122.005 120.500 0.014 0.000 2.347 134 R HA 0.130 4.416 4.340 -0.091 0.000 0.304 134 R C -0.285 175.992 176.300 -0.039 0.000 1.072 134 R CA -0.470 55.630 56.100 -0.000 0.000 0.980 134 R CB 0.552 30.848 30.300 -0.007 0.000 0.986 134 R HN 0.273 nan 8.270 nan 0.000 0.448 135 V N 3.517 123.402 119.914 -0.048 0.000 2.529 135 V HA 0.042 4.107 4.120 -0.091 0.000 0.292 135 V C 0.564 176.434 176.094 -0.373 0.000 1.028 135 V CA 0.494 62.686 62.300 -0.180 0.000 1.074 135 V CB 0.653 32.334 31.823 -0.237 0.000 0.958 135 V HN 0.992 nan 8.190 nan 0.000 0.481 136 S N 2.693 118.167 115.700 -0.377 0.000 2.596 136 S HA 0.385 4.801 4.470 -0.091 0.000 0.270 136 S C 0.591 175.172 174.600 -0.032 0.000 1.155 136 S CA -0.110 57.980 58.200 -0.184 0.000 0.827 136 S CB 1.815 64.998 63.200 -0.029 0.000 1.130 136 S HN 0.405 nan 8.310 nan 0.000 0.467 137 S N 1.381 117.235 115.700 0.257 0.000 2.382 137 S HA -0.073 4.343 4.470 -0.091 0.000 0.228 137 S C 1.924 176.580 174.600 0.093 0.000 1.027 137 S CA 1.730 60.089 58.200 0.264 0.000 0.991 137 S CB -0.648 62.736 63.200 0.306 0.000 0.823 137 S HN 0.709 nan 8.310 nan 0.000 0.469 138 S N 1.668 117.404 115.700 0.060 0.000 2.370 138 S HA -0.043 4.372 4.470 -0.091 0.000 0.226 138 S C 1.811 176.364 174.600 -0.078 0.000 1.033 138 S CA 1.011 59.206 58.200 -0.008 0.000 1.011 138 S CB -0.435 62.770 63.200 0.009 0.000 0.852 138 S HN 0.456 nan 8.310 nan 0.000 0.457 139 L N 1.137 122.293 121.223 -0.111 0.000 2.056 139 L HA -0.036 4.249 4.340 -0.091 0.000 0.207 139 L C 1.963 178.700 176.870 -0.222 0.000 1.078 139 L CA 1.375 56.095 54.840 -0.201 0.000 0.749 139 L CB -0.243 41.638 42.059 -0.297 0.000 0.901 139 L HN 0.278 nan 8.230 nan 0.000 0.433 140 I N -0.563 119.910 120.570 -0.163 0.000 2.315 140 I HA -0.260 3.855 4.170 -0.091 0.000 0.248 140 I C 2.623 178.650 176.117 -0.149 0.000 1.117 140 I CA 1.042 62.269 61.300 -0.122 0.000 1.404 140 I CB -0.298 37.705 38.000 0.006 0.000 1.071 140 I HN 0.194 nan 8.210 nan 0.000 0.419 141 R N 0.650 121.074 120.500 -0.128 0.000 2.096 141 R HA -0.145 4.141 4.340 -0.091 0.000 0.235 141 R C 2.081 178.262 176.300 -0.199 0.000 1.127 141 R CA 1.389 57.380 56.100 -0.181 0.000 0.968 141 R CB -0.376 29.814 30.300 -0.183 0.000 0.861 141 R HN 0.367 nan 8.270 nan 0.000 0.440 142 N N 0.606 119.205 118.700 -0.169 0.000 2.188 142 N HA -0.084 4.601 4.740 -0.091 0.000 0.184 142 N C 1.763 177.180 175.510 -0.156 0.000 1.018 142 N CA 0.977 53.935 53.050 -0.153 0.000 0.858 142 N CB -0.082 38.325 38.487 -0.133 0.000 0.989 142 N HN 0.190 nan 8.380 nan 0.000 0.426 143 L N 0.151 121.272 121.223 -0.170 0.000 2.083 143 L HA -0.112 4.174 4.340 -0.091 0.000 0.209 143 L C 2.136 178.910 176.870 -0.160 0.000 1.083 143 L CA 0.696 55.449 54.840 -0.144 0.000 0.752 143 L CB -0.384 41.602 42.059 -0.122 0.000 0.899 143 L HN -0.022 nan 8.230 nan 0.000 0.433 144 V N -0.390 119.368 119.914 -0.260 0.000 2.295 144 V HA -0.305 3.761 4.120 -0.091 0.000 0.246 144 V C 2.402 178.374 176.094 -0.202 0.000 1.049 144 V CA 1.727 63.805 62.300 -0.369 0.000 1.024 144 V CB -0.539 30.855 31.823 -0.716 0.000 0.648 144 V HN 0.518 nan 8.190 nan 0.000 0.447 145 Q N -0.434 119.265 119.800 -0.169 0.000 2.291 145 Q HA -0.170 4.116 4.340 -0.091 0.000 0.205 145 Q C 1.704 177.646 176.000 -0.097 0.000 0.970 145 Q CA 1.131 56.871 55.803 -0.105 0.000 0.876 145 Q CB -0.074 28.604 28.738 -0.101 0.000 0.935 145 Q HN 0.693 nan 8.270 nan 0.000 0.455 146 E N -0.550 119.580 120.200 -0.116 0.000 2.465 146 E HA 0.083 4.379 4.350 -0.091 0.000 0.191 146 E C 0.678 177.173 176.600 -0.176 0.000 1.053 146 E CA 0.142 56.459 56.400 -0.138 0.000 0.869 146 E CB 0.436 30.063 29.700 -0.121 0.000 0.977 146 E HN 0.462 nan 8.360 nan 0.000 0.483 147 G N 2.546 111.287 108.800 -0.098 0.000 2.200 147 G HA2 -0.386 3.520 3.960 -0.091 0.000 0.267 147 G HA3 -0.386 3.520 3.960 -0.091 0.000 0.267 147 G C 0.443 175.368 174.900 0.041 0.000 0.993 147 G CA 0.324 45.432 45.100 0.013 0.000 0.701 147 G HN 0.265 nan 8.290 nan 0.000 0.524 148 R N 0.436 120.929 120.500 -0.012 0.000 4.154 148 R HA 0.318 4.603 4.340 -0.091 0.000 0.186 148 R C 2.068 178.438 176.300 0.116 0.000 1.750 148 R CA 0.264 56.388 56.100 0.040 0.000 1.431 148 R CB 0.021 30.320 30.300 -0.002 0.000 1.383 148 R HN 0.533 nan 8.270 nan 0.000 0.788 149 V N -2.184 117.859 119.914 0.215 0.000 2.809 149 V HA -0.130 3.935 4.120 -0.091 0.000 0.256 149 V C 1.416 177.693 176.094 0.305 0.000 1.080 149 V CA 1.196 63.658 62.300 0.270 0.000 1.102 149 V CB -0.160 31.877 31.823 0.357 0.000 0.705 149 V HN 0.437 nan 8.190 nan 0.000 0.475 150 E N 0.614 120.974 120.200 0.267 0.000 2.285 150 E HA -0.084 4.212 4.350 -0.091 0.000 0.194 150 E C 2.027 178.739 176.600 0.186 0.000 0.997 150 E CA 1.077 57.634 56.400 0.261 0.000 0.845 150 E CB -0.027 29.799 29.700 0.210 0.000 0.782 150 E HN 0.753 nan 8.360 nan 0.000 0.491 151 E N 0.321 120.623 120.200 0.171 0.000 2.442 151 E HA -0.004 4.292 4.350 -0.091 0.000 0.195 151 E C 1.801 178.539 176.600 0.229 0.000 1.030 151 E CA 0.073 56.576 56.400 0.172 0.000 0.869 151 E CB 0.200 30.013 29.700 0.188 0.000 0.857 151 E HN 0.264 nan 8.360 nan 0.000 0.505 152 I N 1.488 122.184 120.570 0.210 0.000 2.226 152 I HA -0.179 3.937 4.170 -0.091 0.000 0.245 152 I C -0.800 175.411 176.117 0.157 0.000 1.100 152 I CA 0.997 62.433 61.300 0.227 0.000 1.374 152 I CB -0.987 37.136 38.000 0.206 0.000 1.057 152 I HN 0.029 nan 8.210 nan 0.000 0.413 153 P HA -0.203 nan 4.420 nan 0.000 0.218 153 P C 1.280 178.513 177.300 -0.112 0.000 1.146 153 P CA 1.636 64.667 63.100 -0.115 0.000 0.813 153 P CB -0.035 31.465 31.700 -0.332 0.000 0.778 154 A N -2.705 120.014 122.820 -0.167 0.000 2.172 154 A HA -0.136 4.129 4.320 -0.091 0.000 0.216 154 A C 1.326 178.619 177.584 -0.485 0.000 1.154 154 A CA 1.264 53.090 52.037 -0.352 0.000 0.701 154 A CB -1.190 17.511 19.000 -0.499 0.000 0.789 154 A HN 0.211 nan 8.150 nan 0.000 0.465 155 Y N -2.649 117.629 120.300 -0.036 0.000 2.609 155 Y HA 0.247 4.740 4.550 -0.094 0.000 0.281 155 Y C 1.802 177.688 175.900 -0.023 0.000 1.132 155 Y CA 0.288 58.352 58.100 -0.059 0.000 1.264 155 Y CB -0.138 38.277 38.460 -0.076 0.000 1.325 155 Y HN 0.225 nan 8.280 nan 0.000 0.514 156 L N -0.261 121.074 121.223 0.186 0.000 2.341 156 L HA 0.309 4.594 4.340 -0.091 0.000 0.214 156 L C 1.706 178.654 176.870 0.129 0.000 1.115 156 L CA 1.786 56.739 54.840 0.189 0.000 0.820 156 L CB -0.409 41.773 42.059 0.204 0.000 0.944 156 L HN 0.405 nan 8.230 nan 0.000 0.452 157 G N -0.256 108.574 108.800 0.050 0.000 2.175 157 G HA2 -0.281 3.625 3.960 -0.091 0.000 0.244 157 G HA3 -0.281 3.625 3.960 -0.091 0.000 0.244 157 G C 0.399 175.289 174.900 -0.016 0.000 0.982 157 G CA 0.343 45.453 45.100 0.017 0.000 0.641 157 G HN 0.672 nan 8.290 nan 0.000 0.527 158 R N -2.241 118.242 120.500 -0.028 0.000 2.764 158 R HA 0.557 4.842 4.340 -0.091 0.000 0.276 158 R C -0.818 175.434 176.300 -0.079 0.000 1.021 158 R CA -1.245 54.808 56.100 -0.079 0.000 0.870 158 R CB 0.416 30.727 30.300 0.018 0.000 1.293 158 R HN 0.126 nan 8.270 nan 0.000 0.469 159 Y N 0.611 120.963 120.300 0.087 0.000 2.379 159 Y HA 0.205 4.702 4.550 -0.088 0.000 0.337 159 Y C 0.706 176.693 175.900 0.145 0.000 1.238 159 Y CA -0.093 58.079 58.100 0.121 0.000 1.405 159 Y CB 0.279 38.794 38.460 0.092 0.000 1.310 159 Y HN 0.434 nan 8.280 nan 0.000 0.569 160 F N 2.341 122.429 119.950 0.229 0.000 2.518 160 F HA 0.225 4.696 4.527 -0.093 0.000 0.359 160 F C -0.282 175.574 175.800 0.094 0.000 1.118 160 F CA -0.640 57.436 58.000 0.127 0.000 1.287 160 F CB 0.368 39.423 39.000 0.091 0.000 1.132 160 F HN 0.516 nan 8.300 nan 0.000 0.587 161 E N 5.017 124.695 120.200 -0.870 0.000 2.238 161 E HA 0.445 4.740 4.350 -0.091 0.000 0.267 161 E C -1.127 174.881 176.600 -0.987 0.000 0.887 161 E CA -0.775 55.201 56.400 -0.706 0.000 0.769 161 E CB 1.846 31.354 29.700 -0.320 0.000 1.187 161 E HN 0.381 nan 8.360 nan 0.000 0.416 162 I N 2.433 122.647 120.570 -0.594 0.000 2.412 162 I HA 0.357 4.473 4.170 -0.091 0.000 0.296 162 I C -0.117 175.822 176.117 -0.297 0.000 0.987 162 I CA -0.405 60.613 61.300 -0.470 0.000 1.180 162 I CB 1.477 39.252 38.000 -0.374 0.000 1.340 162 I HN 0.593 nan 8.210 nan 0.000 0.455 163 E N 3.920 123.974 120.200 -0.243 0.000 2.356 163 E HA 0.730 5.026 4.350 -0.091 0.000 0.275 163 E C -1.048 175.480 176.600 -0.121 0.000 0.904 163 E CA -0.471 55.834 56.400 -0.159 0.000 0.757 163 E CB 3.155 32.777 29.700 -0.131 0.000 1.232 163 E HN 0.831 nan 8.360 nan 0.000 0.442 164 G N 1.863 110.610 108.800 -0.089 0.000 2.325 164 G HA2 0.357 4.263 3.960 -0.091 0.000 0.295 164 G HA3 0.357 4.263 3.960 -0.091 0.000 0.295 164 G C -1.734 173.139 174.900 -0.046 0.000 1.274 164 G CA -0.640 44.427 45.100 -0.055 0.000 0.857 164 G HN 0.343 nan 8.290 nan 0.000 0.499 165 I N 0.116 120.672 120.570 -0.024 0.000 2.648 165 I HA 0.541 4.657 4.170 -0.091 0.000 0.304 165 I C 0.524 176.645 176.117 0.007 0.000 1.009 165 I CA -0.957 60.326 61.300 -0.028 0.000 1.114 165 I CB 1.979 39.955 38.000 -0.040 0.000 1.293 165 I HN 0.332 nan 8.210 nan 0.000 0.449 166 V N 5.094 125.015 119.914 0.011 0.000 2.614 166 V HA 0.243 4.309 4.120 -0.091 0.000 0.291 166 V C 0.710 176.917 176.094 0.188 0.000 1.049 166 V CA 0.271 62.627 62.300 0.094 0.000 1.038 166 V CB 0.036 31.936 31.823 0.129 0.000 0.980 166 V HN 0.943 nan 8.190 nan 0.000 0.481 167 H N 1.544 120.701 119.070 0.144 0.000 1.576 167 H HA -0.271 4.230 4.556 -0.091 0.000 0.090 167 H C 1.080 176.499 175.328 0.152 0.000 0.620 167 H CA 1.835 58.008 56.048 0.208 0.000 1.887 167 H CB -0.868 29.169 29.762 0.458 0.000 2.237 167 H HN 0.827 nan 8.280 nan 0.000 0.959 179 P HA 0.518 nan 4.420 nan 0.000 0.291 179 P C -0.471 176.972 177.300 0.238 0.000 1.340 179 P CA -0.016 63.197 63.100 0.189 0.000 0.799 179 P CB 1.119 32.931 31.700 0.186 0.000 0.917 180 T N -0.895 113.786 114.554 0.211 0.000 2.883 180 T HA 0.777 5.073 4.350 -0.091 0.000 0.301 180 T C -1.012 173.796 174.700 0.180 0.000 1.158 180 T CA -1.052 61.175 62.100 0.212 0.000 1.007 180 T CB 1.814 70.784 68.868 0.170 0.000 1.186 180 T HN 0.236 nan 8.240 nan 0.000 0.499 181 A N 1.899 124.814 122.820 0.159 0.000 2.258 181 A HA 0.698 4.964 4.320 -0.091 0.000 0.316 181 A C -0.321 177.334 177.584 0.120 0.000 1.279 181 A CA -0.825 51.299 52.037 0.144 0.000 0.876 181 A CB -0.209 18.863 19.000 0.119 0.000 1.170 181 A HN 0.771 nan 8.150 nan 0.000 0.520 182 N N 1.934 120.692 118.700 0.098 0.000 2.422 182 N HA 0.383 5.069 4.740 -0.091 0.000 0.264 182 N C -0.507 175.057 175.510 0.091 0.000 1.063 182 N CA -0.178 52.919 53.050 0.079 0.000 0.959 182 N CB 0.889 39.377 38.487 0.000 0.000 1.087 182 N HN 0.486 nan 8.380 nan 0.000 0.483 183 I N 1.412 122.052 120.570 0.117 0.000 2.312 183 I HA 0.135 4.250 4.170 -0.091 0.000 0.291 183 I C 0.245 176.416 176.117 0.090 0.000 1.031 183 I CA -0.580 60.772 61.300 0.087 0.000 1.293 183 I CB 0.676 38.711 38.000 0.059 0.000 1.403 183 I HN 0.429 nan 8.210 nan 0.000 0.484 184 D N 6.229 126.665 120.400 0.061 0.000 2.316 184 D HA 0.199 4.784 4.640 -0.091 0.000 0.245 184 D C 0.950 177.265 176.300 0.026 0.000 1.171 184 D CA -0.256 53.781 54.000 0.061 0.000 0.856 184 D CB 0.855 41.690 40.800 0.058 0.000 1.090 184 D HN 0.356 nan 8.370 nan 0.000 0.476 185 R N 2.364 122.876 120.500 0.020 0.000 2.313 185 R HA 0.342 4.628 4.340 -0.091 0.000 0.199 185 R C 1.143 177.451 176.300 0.014 0.000 0.958 185 R CA 0.246 56.334 56.100 -0.020 0.000 1.047 185 R CB 0.096 30.351 30.300 -0.074 0.000 0.955 185 R HN 0.646 nan 8.270 nan 0.000 0.481 186 G N 0.798 109.621 108.800 0.037 0.000 2.549 186 G HA2 -0.241 3.664 3.960 -0.091 0.000 0.404 186 G HA3 -0.241 3.664 3.960 -0.091 0.000 0.404 186 G C -0.485 174.457 174.900 0.070 0.000 1.292 186 G CA -0.455 44.675 45.100 0.050 0.000 0.935 186 G HN 0.364 nan 8.290 nan 0.000 0.512 187 N N 0.049 118.798 118.700 0.081 0.000 2.230 187 N HA 0.237 4.923 4.740 -0.091 0.000 0.202 187 N C 0.465 176.046 175.510 0.118 0.000 1.119 187 N CA 0.256 53.361 53.050 0.091 0.000 0.851 187 N CB 0.770 39.309 38.487 0.086 0.000 0.990 187 N HN 0.618 nan 8.380 nan 0.000 0.497 188 E N 1.384 121.669 120.200 0.141 0.000 2.318 188 E HA 0.148 4.444 4.350 -0.091 0.000 0.265 188 E C -0.553 176.163 176.600 0.194 0.000 1.069 188 E CA -0.550 55.974 56.400 0.207 0.000 0.893 188 E CB 0.707 30.548 29.700 0.235 0.000 1.076 188 E HN 0.006 nan 8.360 nan 0.000 0.414 189 K N 3.431 123.976 120.400 0.243 0.000 2.278 189 K HA 0.197 4.463 4.320 -0.091 0.000 0.289 189 K C -0.619 176.116 176.600 0.226 0.000 1.080 189 K CA 0.110 56.482 56.287 0.140 0.000 0.934 189 K CB 0.080 32.518 32.500 -0.103 0.000 1.093 189 K HN 0.331 nan 8.250 nan 0.000 0.459 190 L N 2.373 123.686 121.223 0.151 0.000 2.334 190 L HA 0.389 4.675 4.340 -0.091 0.000 0.273 190 L C 0.239 177.160 176.870 0.086 0.000 1.013 190 L CA -1.339 53.586 54.840 0.142 0.000 0.816 190 L CB 1.618 43.751 42.059 0.122 0.000 1.278 190 L HN 0.265 nan 8.230 nan 0.000 0.431 191 V N 1.687 121.634 119.914 0.055 0.000 2.763 191 V HA 0.034 4.100 4.120 -0.091 0.000 0.306 191 V C -0.295 175.845 176.094 0.076 0.000 1.059 191 V CA 0.281 62.571 62.300 -0.018 0.000 1.138 191 V CB 1.017 32.777 31.823 -0.105 0.000 0.940 191 V HN 0.666 nan 8.190 nan 0.000 0.489 192 D N 4.973 125.419 120.400 0.076 0.000 2.185 192 D HA 0.385 4.971 4.640 -0.091 0.000 0.247 192 D C -0.107 176.264 176.300 0.120 0.000 1.027 192 D CA -0.183 53.939 54.000 0.204 0.000 0.861 192 D CB 1.966 42.900 40.800 0.224 0.000 1.202 192 D HN 0.465 nan 8.370 nan 0.000 0.453 193 L N 1.450 122.803 121.223 0.217 0.000 2.439 193 L HA 0.103 4.389 4.340 -0.091 0.000 0.269 193 L C 1.134 178.078 176.870 0.124 0.000 1.179 193 L CA -0.143 54.758 54.840 0.101 0.000 0.828 193 L CB 0.502 42.607 42.059 0.077 0.000 1.106 193 L HN 0.197 nan 8.230 nan 0.000 0.467 194 K N 3.101 123.574 120.400 0.122 0.000 2.524 194 K HA -0.015 4.251 4.320 -0.091 0.000 0.279 194 K C -0.078 176.633 176.600 0.186 0.000 0.993 194 K CA -0.087 56.246 56.287 0.077 0.000 1.030 194 K CB 0.421 32.906 32.500 -0.025 0.000 0.891 194 K HN 0.456 nan 8.250 nan 0.000 0.488 195 R N 1.669 122.163 120.500 -0.009 0.000 2.640 195 R HA 0.152 4.438 4.340 -0.091 0.000 0.270 195 R C 0.405 176.786 176.300 0.135 0.000 1.024 195 R CA 1.120 57.193 56.100 -0.045 0.000 1.085 195 R CB 0.524 30.626 30.300 -0.330 0.000 0.963 195 R HN 0.950 nan 8.270 nan 0.000 0.426 196 G N 0.098 108.977 108.800 0.131 0.000 2.362 196 G HA2 0.092 3.998 3.960 -0.091 0.000 0.288 196 G HA3 0.092 3.998 3.960 -0.091 0.000 0.288 196 G C -1.698 173.165 174.900 -0.062 0.000 1.305 196 G CA -1.004 44.123 45.100 0.044 0.000 0.910 196 G HN 0.434 nan 8.290 nan 0.000 0.518 197 V N 0.436 120.113 119.914 -0.396 0.000 2.483 197 V HA 0.752 4.818 4.120 -0.091 0.000 0.295 197 V C -0.830 174.950 176.094 -0.524 0.000 1.035 197 V CA -0.479 61.657 62.300 -0.275 0.000 0.896 197 V CB 1.174 32.871 31.823 -0.210 0.000 0.986 197 V HN 0.653 nan 8.190 nan 0.000 0.447 198 Y N 3.054 123.323 120.300 -0.052 0.000 2.536 198 Y HA 0.617 5.113 4.550 -0.090 0.000 0.347 198 Y C -0.281 175.634 175.900 0.026 0.000 1.000 198 Y CA -1.013 57.088 58.100 0.001 0.000 1.051 198 Y CB 1.994 40.523 38.460 0.115 0.000 1.259 198 Y HN 0.514 nan 8.280 nan 0.000 0.468 199 L N 4.626 125.960 121.223 0.184 0.000 2.281 199 L HA 0.667 4.952 4.340 -0.091 0.000 0.285 199 L C -0.620 176.355 176.870 0.176 0.000 1.074 199 L CA -0.476 54.453 54.840 0.148 0.000 0.817 199 L CB 0.279 42.397 42.059 0.097 0.000 1.168 199 L HN 0.444 nan 8.230 nan 0.000 0.434 200 V N 2.810 122.825 119.914 0.169 0.000 2.864 200 V HA 0.740 4.805 4.120 -0.091 0.000 0.314 200 V C -0.421 175.684 176.094 0.019 0.000 1.073 200 V CA -1.101 61.248 62.300 0.081 0.000 0.956 200 V CB 1.775 33.630 31.823 0.054 0.000 1.023 200 V HN 0.819 nan 8.190 nan 0.000 0.435 201 R N 2.052 122.462 120.500 -0.149 0.000 2.255 201 R HA 0.696 4.982 4.340 -0.091 0.000 0.326 201 R C -1.162 175.004 176.300 -0.223 0.000 0.986 201 R CA -0.388 55.489 56.100 -0.371 0.000 0.847 201 R CB 1.237 31.287 30.300 -0.418 0.000 1.111 201 R HN 0.785 nan 8.270 nan 0.000 0.452 202 V N 5.390 125.172 119.914 -0.220 0.000 2.350 202 V HA 0.200 4.265 4.120 -0.091 0.000 0.276 202 V C -0.313 175.714 176.094 -0.113 0.000 1.028 202 V CA -0.788 61.422 62.300 -0.150 0.000 0.860 202 V CB 0.760 32.489 31.823 -0.158 0.000 0.990 202 V HN 0.705 nan 8.190 nan 0.000 0.453 203 H N 6.421 125.381 119.070 -0.184 0.000 2.761 203 H HA 0.451 4.952 4.556 -0.091 0.000 0.284 203 H C -0.538 174.689 175.328 -0.168 0.000 1.105 203 H CA -0.715 55.233 56.048 -0.165 0.000 1.352 203 H CB 0.356 30.041 29.762 -0.129 0.000 1.423 203 H HN 0.391 nan 8.280 nan 0.000 0.464 204 L N 6.236 127.372 121.223 -0.145 0.000 2.469 204 L HA 0.425 4.710 4.340 -0.091 0.000 0.253 204 L C -1.784 174.932 176.870 -0.256 0.000 1.143 204 L CA -1.973 52.703 54.840 -0.274 0.000 0.804 204 L CB 0.305 42.153 42.059 -0.353 0.000 1.214 204 L HN 0.582 nan 8.230 nan 0.000 0.476 205 P HA 0.245 nan 4.420 nan 0.000 0.276 205 P C -0.686 176.593 177.300 -0.035 0.000 1.252 205 P CA 0.064 63.087 63.100 -0.127 0.000 0.802 205 P CB 0.451 32.100 31.700 -0.084 0.000 1.035 206 D N -0.341 120.061 120.400 0.003 0.000 3.070 206 D HA -0.138 4.448 4.640 -0.091 0.000 0.210 206 D C 1.059 177.390 176.300 0.052 0.000 1.103 206 D CA 1.839 55.856 54.000 0.030 0.000 0.980 206 D CB -1.864 38.957 40.800 0.034 0.000 1.100 206 D HN 0.723 nan 8.370 nan 0.000 0.423 207 G N -0.422 108.444 108.800 0.111 0.000 2.212 207 G HA2 -0.425 3.481 3.960 -0.091 0.000 0.266 207 G HA3 -0.425 3.481 3.960 -0.091 0.000 0.266 207 G C 0.426 175.369 174.900 0.071 0.000 0.978 207 G CA 0.878 46.057 45.100 0.132 0.000 0.632 207 G HN 0.507 nan 8.290 nan 0.000 0.537 208 K N 0.376 120.806 120.400 0.051 0.000 2.380 208 K HA 0.416 4.681 4.320 -0.091 0.000 0.267 208 K C 0.318 176.913 176.600 -0.007 0.000 0.990 208 K CA 0.425 56.717 56.287 0.008 0.000 0.946 208 K CB 0.426 32.924 32.500 -0.003 0.000 0.937 208 K HN 0.178 nan 8.250 nan 0.000 0.491 209 K N 2.280 122.645 120.400 -0.058 0.000 2.426 209 K HA 0.303 4.569 4.320 -0.091 0.000 0.254 209 K C -0.808 175.708 176.600 -0.140 0.000 0.936 209 K CA -0.792 55.426 56.287 -0.116 0.000 0.801 209 K CB 1.441 33.847 32.500 -0.158 0.000 1.139 209 K HN 0.275 nan 8.250 nan 0.000 0.424 210 K N 1.708 121.996 120.400 -0.187 0.000 2.433 210 K HA 0.492 4.757 4.320 -0.091 0.000 0.252 210 K C -0.832 175.644 176.600 -0.207 0.000 1.015 210 K CA -0.745 55.464 56.287 -0.129 0.000 0.860 210 K CB 1.076 33.506 32.500 -0.117 0.000 1.359 210 K HN 0.303 nan 8.250 nan 0.000 0.452 211 F N -0.491 119.424 119.950 -0.058 0.000 2.483 211 F HA 0.640 5.113 4.527 -0.090 0.000 0.329 211 F C 0.881 176.642 175.800 -0.064 0.000 1.064 211 F CA 0.089 58.058 58.000 -0.051 0.000 0.986 211 F CB 2.131 41.110 39.000 -0.035 0.000 1.218 211 F HN 0.590 nan 8.300 nan 0.000 0.484 212 G N 0.160 109.074 108.800 0.190 0.000 2.695 212 G HA2 0.537 4.442 3.960 -0.091 0.000 0.290 212 G HA3 0.537 4.442 3.960 -0.091 0.000 0.290 212 G C -2.323 172.660 174.900 0.138 0.000 1.410 212 G CA -0.770 44.384 45.100 0.090 0.000 0.844 212 G HN 0.609 nan 8.290 nan 0.000 0.478 213 V N 1.282 121.285 119.914 0.149 0.000 2.407 213 V HA 0.771 4.836 4.120 -0.091 0.000 0.291 213 V C -0.405 175.791 176.094 0.170 0.000 1.018 213 V CA -0.830 61.566 62.300 0.159 0.000 0.842 213 V CB 1.136 33.061 31.823 0.170 0.000 0.996 213 V HN 0.850 nan 8.190 nan 0.000 0.426 214 M N 7.284 126.992 119.600 0.180 0.000 2.294 214 M HA 0.518 4.944 4.480 -0.091 0.000 0.335 214 M C -0.888 175.544 176.300 0.220 0.000 1.079 214 M CA -0.306 55.113 55.300 0.200 0.000 0.982 214 M CB 1.309 34.038 32.600 0.215 0.000 1.651 214 M HN 0.780 nan 8.290 nan 0.000 0.437 215 N N 3.794 122.594 118.700 0.166 0.000 2.399 215 N HA 0.509 5.195 4.740 -0.091 0.000 0.295 215 N C -1.991 173.571 175.510 0.086 0.000 1.048 215 N CA -0.412 52.715 53.050 0.128 0.000 0.886 215 N CB 1.767 40.302 38.487 0.081 0.000 1.185 215 N HN 0.546 nan 8.380 nan 0.000 0.487 216 V N 1.949 121.911 119.914 0.080 0.000 2.376 216 V HA 0.657 4.723 4.120 -0.091 0.000 0.287 216 V C 0.439 176.466 176.094 -0.113 0.000 1.015 216 V CA -0.646 61.589 62.300 -0.109 0.000 0.834 216 V CB 1.053 32.862 31.823 -0.022 0.000 1.001 216 V HN 0.801 nan 8.190 nan 0.000 0.428 217 G N 2.759 111.469 108.800 -0.150 0.000 2.659 217 G HA2 0.644 4.550 3.960 -0.091 0.000 0.296 217 G HA3 0.644 4.550 3.960 -0.091 0.000 0.296 217 G C -0.996 173.902 174.900 -0.003 0.000 1.369 217 G CA -0.733 44.300 45.100 -0.113 0.000 0.937 217 G HN 0.437 nan 8.290 nan 0.000 0.485 218 F N 1.381 121.309 119.950 -0.036 0.000 2.571 218 F HA 0.243 4.715 4.527 -0.091 0.000 0.384 218 F C 1.375 177.166 175.800 -0.016 0.000 1.058 218 F CA -0.234 57.750 58.000 -0.025 0.000 1.200 218 F CB 0.842 39.832 39.000 -0.016 0.000 1.077 218 F HN 0.053 nan 8.300 nan 0.000 0.558 219 R N 6.059 126.672 120.500 0.187 0.000 2.738 219 R HA 0.218 4.504 4.340 -0.091 0.000 0.280 219 R C -2.147 174.193 176.300 0.067 0.000 1.456 219 R CA -1.692 54.469 56.100 0.103 0.000 1.612 219 R CB 0.340 30.685 30.300 0.075 0.000 1.286 219 R HN 0.377 nan 8.270 nan 0.000 0.660 220 P HA -0.286 nan 4.420 nan 0.000 0.227 220 P C 0.175 177.471 177.300 -0.008 0.000 0.791 220 P CA 1.712 64.794 63.100 -0.029 0.000 1.075 220 P CB 0.045 31.722 31.700 -0.039 0.000 0.728 225 A N 1.937 124.709 122.820 -0.079 0.000 1.808 225 A HA 0.150 4.416 4.320 -0.091 0.000 0.190 225 A C 1.141 178.587 177.584 -0.230 0.000 1.822 225 A CA 0.189 52.135 52.037 -0.151 0.000 1.090 225 A CB -0.146 18.762 19.000 -0.153 0.000 1.004 225 A HN 0.428 nan 8.150 nan 0.000 0.602 226 R N 1.275 121.666 120.500 -0.181 0.000 2.400 226 R HA 0.010 4.295 4.340 -0.091 0.000 0.207 226 R C -0.266 176.015 176.300 -0.031 0.000 1.192 226 R CA 0.733 56.738 56.100 -0.158 0.000 1.181 226 R CB -1.269 28.997 30.300 -0.057 0.000 0.947 226 R HN 0.354 nan 8.270 nan 0.000 0.479 227 N N 0.316 118.988 118.700 -0.046 0.000 2.452 227 N HA 0.087 4.773 4.740 -0.091 0.000 0.266 227 N C -1.295 174.289 175.510 0.124 0.000 1.175 227 N CA -0.197 52.880 53.050 0.046 0.000 0.945 227 N CB 1.063 39.565 38.487 0.026 0.000 1.063 227 N HN 0.080 nan 8.380 nan 0.000 0.472 228 V N 3.715 123.726 119.914 0.162 0.000 2.555 228 V HA 0.387 4.453 4.120 -0.091 0.000 0.302 228 V C 0.141 176.251 176.094 0.027 0.000 1.038 228 V CA -0.869 61.504 62.300 0.120 0.000 0.887 228 V CB 1.781 33.665 31.823 0.101 0.000 0.991 228 V HN 0.566 nan 8.190 nan 0.000 0.434 229 K N 2.938 123.291 120.400 -0.080 0.000 2.138 229 K HA 0.586 4.851 4.320 -0.091 0.000 0.263 229 K C -1.696 174.748 176.600 -0.261 0.000 0.965 229 K CA -0.577 55.684 56.287 -0.044 0.000 0.868 229 K CB 1.695 34.206 32.500 0.019 0.000 1.083 229 K HN 0.589 nan 8.250 nan 0.000 0.443 230 Y N 1.830 122.177 120.300 0.078 0.000 2.345 230 Y HA 0.172 4.669 4.550 -0.089 0.000 0.331 230 Y C -0.240 175.702 175.900 0.070 0.000 0.959 230 Y CA -0.760 57.385 58.100 0.075 0.000 1.204 230 Y CB 1.413 39.907 38.460 0.057 0.000 1.135 230 Y HN 0.493 nan 8.280 nan 0.000 0.477 231 E N 2.005 122.303 120.200 0.164 0.000 2.248 231 E HA 0.682 4.978 4.350 -0.091 0.000 0.267 231 E C -1.709 174.981 176.600 0.151 0.000 0.877 231 E CA -1.225 55.261 56.400 0.142 0.000 0.759 231 E CB 3.011 32.780 29.700 0.114 0.000 1.182 231 E HN 0.319 nan 8.360 nan 0.000 0.418 232 V N 3.452 123.453 119.914 0.146 0.000 2.680 232 V HA 0.416 4.482 4.120 -0.091 0.000 0.309 232 V C -1.853 174.349 176.094 0.180 0.000 1.052 232 V CA -0.758 61.631 62.300 0.148 0.000 0.908 232 V CB 1.622 33.507 31.823 0.103 0.000 1.001 232 V HN 0.767 nan 8.190 nan 0.000 0.431 233 Y N 7.009 127.345 120.300 0.060 0.000 2.417 233 Y HA 0.621 5.116 4.550 -0.090 0.000 0.336 233 Y C -0.141 175.802 175.900 0.072 0.000 0.961 233 Y CA -1.074 57.057 58.100 0.052 0.000 1.215 233 Y CB 0.770 39.237 38.460 0.012 0.000 1.120 233 Y HN 0.618 nan 8.280 nan 0.000 0.499 234 I N 6.582 126.943 120.570 -0.348 0.000 2.529 234 I HA 0.080 4.195 4.170 -0.091 0.000 0.284 234 I C -0.615 175.191 176.117 -0.518 0.000 1.082 234 I CA -0.460 60.667 61.300 -0.288 0.000 1.406 234 I CB 0.549 38.492 38.000 -0.095 0.000 1.405 234 I HN 0.423 nan 8.210 nan 0.000 0.548 235 L N 5.788 126.858 121.223 -0.256 0.000 2.326 235 L HA 0.239 4.524 4.340 -0.091 0.000 0.278 235 L C 0.190 177.048 176.870 -0.019 0.000 1.092 235 L CA 0.169 54.907 54.840 -0.171 0.000 0.810 235 L CB 0.149 42.201 42.059 -0.011 0.000 1.153 235 L HN 0.558 nan 8.230 nan 0.000 0.439 236 D N 2.286 122.686 120.400 -0.001 0.000 2.723 236 D HA -0.310 4.276 4.640 -0.091 0.000 0.236 236 D C -0.731 175.651 176.300 0.136 0.000 1.138 236 D CA 1.009 55.044 54.000 0.059 0.000 0.676 236 D CB -1.186 39.658 40.800 0.072 0.000 1.069 236 D HN 0.297 nan 8.370 nan 0.000 0.430 237 F N 0.134 120.041 119.950 -0.071 0.000 2.630 237 F HA 0.322 4.795 4.527 -0.089 0.000 0.325 237 F C -0.597 175.182 175.800 -0.035 0.000 1.184 237 F CA -0.538 57.433 58.000 -0.049 0.000 1.011 237 F CB 1.283 40.248 39.000 -0.057 0.000 1.268 237 F HN -0.221 nan 8.300 nan 0.000 0.480 238 E N 3.003 122.746 120.200 -0.762 0.000 2.316 238 E HA 0.793 5.089 4.350 -0.091 0.000 0.258 238 E C -0.697 175.418 176.600 -0.809 0.000 0.952 238 E CA -1.108 54.982 56.400 -0.516 0.000 0.818 238 E CB 2.143 31.692 29.700 -0.253 0.000 1.260 238 E HN 1.045 nan 8.360 nan 0.000 0.416 239 G N 1.731 110.328 108.800 -0.338 0.000 3.069 239 G HA2 -0.100 3.805 3.960 -0.091 0.000 0.686 239 G HA3 -0.100 3.805 3.960 -0.091 0.000 0.686 239 G C -1.369 173.548 174.900 0.028 0.000 1.161 239 G CA -0.972 44.009 45.100 -0.199 0.000 0.804 239 G HN 0.391 nan 8.290 nan 0.000 0.608 240 D N 1.386 121.841 120.400 0.091 0.000 2.312 240 D HA 0.341 4.926 4.640 -0.091 0.000 0.252 240 D C 1.538 177.972 176.300 0.223 0.000 1.150 240 D CA -0.200 53.905 54.000 0.174 0.000 0.870 240 D CB 1.504 42.394 40.800 0.151 0.000 1.153 240 D HN 0.332 nan 8.370 nan 0.000 0.457 241 L N 2.097 123.471 121.223 0.251 0.000 2.628 241 L HA 0.080 4.365 4.340 -0.091 0.000 0.229 241 L C 0.566 177.531 176.870 0.158 0.000 1.137 241 L CA -0.494 54.459 54.840 0.188 0.000 0.909 241 L CB -0.374 41.771 42.059 0.144 0.000 1.137 241 L HN 0.405 nan 8.230 nan 0.000 0.470 242 Y N 1.911 122.272 120.300 0.101 0.000 2.916 242 Y HA 0.107 4.603 4.550 -0.090 0.000 0.344 242 Y C 1.362 177.297 175.900 0.059 0.000 1.282 242 Y CA 0.792 58.947 58.100 0.092 0.000 1.604 242 Y CB 0.059 38.551 38.460 0.054 0.000 1.207 242 Y HN 0.292 nan 8.280 nan 0.000 0.561 243 G N 3.821 112.258 108.800 -0.605 0.000 2.176 243 G HA2 -0.267 3.639 3.960 -0.091 0.000 0.253 243 G HA3 -0.267 3.639 3.960 -0.091 0.000 0.253 243 G C 0.106 174.876 174.900 -0.217 0.000 0.979 243 G CA 0.269 45.046 45.100 -0.538 0.000 0.641 243 G HN 0.685 nan 8.290 nan 0.000 0.530 244 Q N -0.406 119.321 119.800 -0.121 0.000 2.215 244 Q HA 0.574 4.859 4.340 -0.091 0.000 0.256 244 Q C 0.392 176.348 176.000 -0.074 0.000 0.972 244 Q CA -0.858 54.900 55.803 -0.075 0.000 0.889 244 Q CB 1.372 30.088 28.738 -0.037 0.000 1.281 244 Q HN 0.321 nan 8.270 nan 0.000 0.456 245 R N 1.508 121.957 120.500 -0.085 0.000 2.340 245 R HA 0.355 4.640 4.340 -0.091 0.000 0.300 245 R C -1.302 174.918 176.300 -0.134 0.000 1.069 245 R CA -0.217 55.824 56.100 -0.097 0.000 0.984 245 R CB 0.339 30.581 30.300 -0.097 0.000 1.003 245 R HN 0.348 nan 8.270 nan 0.000 0.459 246 L N 3.144 124.292 121.223 -0.126 0.000 2.333 246 L HA 0.546 4.832 4.340 -0.091 0.000 0.263 246 L C -0.532 176.246 176.870 -0.153 0.000 1.014 246 L CA -0.562 54.184 54.840 -0.157 0.000 0.820 246 L CB 1.970 43.960 42.059 -0.115 0.000 1.352 246 L HN 0.496 nan 8.230 nan 0.000 0.421 247 K N 2.465 122.765 120.400 -0.166 0.000 2.482 247 K HA 0.674 4.940 4.320 -0.091 0.000 0.251 247 K C -1.790 174.751 176.600 -0.098 0.000 0.936 247 K CA -0.462 55.750 56.287 -0.124 0.000 0.791 247 K CB 2.126 34.575 32.500 -0.084 0.000 1.213 247 K HN 0.475 nan 8.250 nan 0.000 0.428 248 L N 2.790 123.942 121.223 -0.119 0.000 2.372 248 L HA 0.423 4.708 4.340 -0.091 0.000 0.274 248 L C -0.040 176.756 176.870 -0.122 0.000 0.988 248 L CA -0.773 54.003 54.840 -0.107 0.000 0.833 248 L CB 2.016 44.021 42.059 -0.090 0.000 1.236 248 L HN 0.433 nan 8.230 nan 0.000 0.410 249 E N 2.530 122.672 120.200 -0.097 0.000 2.259 249 E HA 0.245 4.541 4.350 -0.091 0.000 0.281 249 E C -0.784 175.765 176.600 -0.085 0.000 1.037 249 E CA -0.483 55.874 56.400 -0.072 0.000 0.854 249 E CB 2.195 31.854 29.700 -0.067 0.000 1.051 249 E HN 0.263 nan 8.360 nan 0.000 0.409 250 V N 6.265 126.180 119.914 0.001 0.000 2.339 250 V HA 0.037 4.102 4.120 -0.091 0.000 0.261 250 V C 1.124 177.251 176.094 0.055 0.000 1.058 250 V CA 0.064 62.406 62.300 0.069 0.000 0.897 250 V CB 0.286 32.201 31.823 0.153 0.000 1.052 250 V HN 0.719 nan 8.190 nan 0.000 0.480 251 L N 3.088 124.275 121.223 -0.060 0.000 2.127 251 L HA 0.236 4.521 4.340 -0.091 0.000 0.203 251 L C 0.850 177.785 176.870 0.108 0.000 1.080 251 L CA 1.062 55.792 54.840 -0.182 0.000 0.768 251 L CB -0.039 41.886 42.059 -0.223 0.000 0.924 251 L HN 0.499 nan 8.230 nan 0.000 0.444 252 K N -0.464 120.062 120.400 0.209 0.000 2.542 252 K HA 0.258 4.524 4.320 -0.091 0.000 0.259 252 K C -1.649 175.116 176.600 0.274 0.000 0.932 252 K CA -0.690 55.738 56.287 0.235 0.000 0.820 252 K CB 2.635 35.212 32.500 0.128 0.000 1.345 252 K HN -0.276 nan 8.250 nan 0.000 0.432 253 F N 3.364 123.369 119.950 0.091 0.000 2.438 253 F HA 0.200 4.673 4.527 -0.091 0.000 0.356 253 F C 0.927 176.626 175.800 -0.168 0.000 1.099 253 F CA 0.107 57.992 58.000 -0.191 0.000 1.185 253 F CB 0.617 39.530 39.000 -0.145 0.000 1.115 253 F HN 0.572 nan 8.300 nan 0.000 0.526 254 M N 4.761 123.825 119.600 -0.894 0.000 2.556 254 M HA 0.201 4.626 4.480 -0.091 0.000 0.259 254 M C -0.106 175.768 176.300 -0.711 0.000 1.175 254 M CA 0.747 55.701 55.300 -0.576 0.000 1.202 254 M CB 0.279 32.660 32.600 -0.364 0.000 1.298 254 M HN 0.603 nan 8.290 nan 0.000 0.492 255 R N -0.722 119.125 120.500 -1.088 0.000 2.664 255 R HA 0.318 4.604 4.340 -0.091 0.000 0.266 255 R C -1.760 174.218 176.300 -0.536 0.000 1.046 255 R CA -0.937 54.794 56.100 -0.615 0.000 0.885 255 R CB 0.916 31.056 30.300 -0.267 0.000 1.254 255 R HN -0.115 nan 8.270 nan 0.000 0.465 256 D N 1.309 121.695 120.400 -0.023 0.000 2.378 256 D HA -0.033 4.552 4.640 -0.091 0.000 0.238 256 D C -0.172 176.107 176.300 -0.034 0.000 1.180 256 D CA 0.431 54.511 54.000 0.133 0.000 0.895 256 D CB 0.932 41.799 40.800 0.112 0.000 1.192 256 D HN 0.465 nan 8.370 nan 0.000 0.438 257 E N 0.904 121.081 120.200 -0.037 0.000 2.418 257 E HA 0.049 4.344 4.350 -0.091 0.000 0.261 257 E C -0.829 175.667 176.600 -0.172 0.000 1.070 257 E CA 0.445 56.787 56.400 -0.097 0.000 0.931 257 E CB 0.546 30.176 29.700 -0.116 0.000 0.954 257 E HN 0.183 nan 8.360 nan 0.000 0.439 258 K N 1.805 122.022 120.400 -0.306 0.000 2.435 258 K HA 0.372 4.637 4.320 -0.091 0.000 0.251 258 K C -1.235 174.929 176.600 -0.727 0.000 0.954 258 K CA -1.208 54.737 56.287 -0.570 0.000 0.820 258 K CB 1.568 33.529 32.500 -0.898 0.000 1.292 258 K HN 0.298 nan 8.250 nan 0.000 0.436 259 K N 1.609 121.670 120.400 -0.564 0.000 2.354 259 K HA 0.334 4.600 4.320 -0.091 0.000 0.257 259 K C -1.051 175.334 176.600 -0.358 0.000 1.062 259 K CA -0.235 55.835 56.287 -0.360 0.000 0.971 259 K CB -0.054 32.349 32.500 -0.163 0.000 1.305 259 K HN 0.227 nan 8.250 nan 0.000 0.449 260 F N 0.866 120.822 119.950 0.011 0.000 2.370 260 F HA 0.233 4.706 4.527 -0.091 0.000 0.324 260 F C 0.650 176.458 175.800 0.014 0.000 1.116 260 F CA -0.781 57.225 58.000 0.011 0.000 1.123 260 F CB 0.916 39.925 39.000 0.014 0.000 1.238 260 F HN 0.438 nan 8.300 nan 0.000 0.536 261 D N 1.498 122.029 120.400 0.218 0.000 3.139 261 D HA 0.212 4.798 4.640 -0.091 0.000 0.268 261 D C -0.541 175.819 176.300 0.099 0.000 1.322 261 D CA 0.261 54.332 54.000 0.118 0.000 0.940 261 D CB 0.488 41.336 40.800 0.080 0.000 1.050 261 D HN 0.506 nan 8.370 nan 0.000 0.503 262 S N -0.017 115.751 115.700 0.113 0.000 2.814 262 S HA -0.167 4.249 4.470 -0.091 0.000 0.857 262 S C 0.480 175.114 174.600 0.056 0.000 0.866 262 S CA -0.926 57.317 58.200 0.073 0.000 1.492 262 S CB -0.714 62.511 63.200 0.043 0.000 1.072 262 S HN 0.410 nan 8.310 nan 0.000 0.223 263 I N 3.531 124.134 120.570 0.055 0.000 3.378 263 I HA -0.257 3.859 4.170 -0.091 0.000 0.349 263 I C 1.346 177.482 176.117 0.032 0.000 0.862 263 I CA 1.558 62.896 61.300 0.064 0.000 1.565 263 I CB -1.102 36.922 38.000 0.040 0.000 1.100 263 I HN 0.645 nan 8.210 nan 0.000 0.817 264 E N 0.049 120.236 120.200 -0.022 0.000 3.151 264 E HA -0.002 4.294 4.350 -0.091 0.000 0.246 264 E C 1.348 177.870 176.600 -0.129 0.000 1.150 264 E CA -0.153 56.215 56.400 -0.053 0.000 1.806 264 E CB 0.064 29.749 29.700 -0.026 0.000 2.295 264 E HN 0.491 nan 8.360 nan 0.000 1.000 265 E N 1.167 121.283 120.200 -0.140 0.000 2.274 265 E HA -0.119 4.176 4.350 -0.091 0.000 0.194 265 E C 2.033 178.247 176.600 -0.643 0.000 0.996 265 E CA 0.488 56.754 56.400 -0.224 0.000 0.840 265 E CB 0.241 29.915 29.700 -0.044 0.000 0.772 265 E HN 0.053 nan 8.360 nan 0.000 0.491 266 L N 1.717 122.509 121.223 -0.720 0.000 1.973 266 L HA -0.165 4.121 4.340 -0.091 0.000 0.208 266 L C 2.262 178.783 176.870 -0.582 0.000 1.073 266 L CA 1.954 56.157 54.840 -1.061 0.000 0.746 266 L CB -0.448 41.403 42.059 -0.346 0.000 0.891 266 L HN -0.180 nan 8.230 nan 0.000 0.433 267 K N -0.049 120.162 120.400 -0.316 0.000 2.034 267 K HA -0.233 4.033 4.320 -0.091 0.000 0.214 267 K C 2.005 178.450 176.600 -0.260 0.000 1.051 267 K CA 2.098 58.233 56.287 -0.253 0.000 0.931 267 K CB -0.768 31.647 32.500 -0.141 0.000 0.715 267 K HN 0.532 nan 8.250 nan 0.000 0.446 268 A N 0.356 123.029 122.820 -0.245 0.000 1.883 268 A HA -0.148 4.118 4.320 -0.091 0.000 0.217 268 A C 2.395 179.853 177.584 -0.210 0.000 1.186 268 A CA 2.389 54.309 52.037 -0.194 0.000 0.624 268 A CB -1.280 17.625 19.000 -0.158 0.000 0.822 268 A HN 0.491 nan 8.150 nan 0.000 0.444 269 A N -0.206 122.426 122.820 -0.314 0.000 1.908 269 A HA -0.113 4.153 4.320 -0.091 0.000 0.218 269 A C 2.168 179.650 177.584 -0.170 0.000 1.181 269 A CA 1.596 53.497 52.037 -0.226 0.000 0.627 269 A CB -0.620 18.186 19.000 -0.323 0.000 0.818 269 A HN 0.517 nan 8.150 nan 0.000 0.445 270 I N -0.365 120.066 120.570 -0.233 0.000 2.142 270 I HA -0.248 3.868 4.170 -0.091 0.000 0.240 270 I C 2.395 178.404 176.117 -0.180 0.000 1.078 270 I CA 1.883 63.061 61.300 -0.203 0.000 1.343 270 I CB -0.495 37.328 38.000 -0.295 0.000 1.046 270 I HN 0.354 nan 8.210 nan 0.000 0.405 271 D N 0.603 120.888 120.400 -0.192 0.000 2.158 271 D HA -0.259 4.327 4.640 -0.091 0.000 0.197 271 D C 2.106 178.347 176.300 -0.098 0.000 0.995 271 D CA 1.608 55.521 54.000 -0.145 0.000 0.846 271 D CB 0.008 40.729 40.800 -0.131 0.000 0.941 271 D HN 0.175 nan 8.370 nan 0.000 0.456 272 Q N 0.276 120.019 119.800 -0.096 0.000 2.119 272 Q HA -0.066 4.220 4.340 -0.091 0.000 0.201 272 Q C 1.639 177.603 176.000 -0.060 0.000 0.972 272 Q CA 1.190 56.952 55.803 -0.068 0.000 0.847 272 Q CB -0.174 28.527 28.738 -0.061 0.000 0.903 272 Q HN 0.389 nan 8.270 nan 0.000 0.433 273 D N -0.975 119.385 120.400 -0.066 0.000 2.084 273 D HA -0.122 4.463 4.640 -0.091 0.000 0.194 273 D C 1.883 178.167 176.300 -0.027 0.000 0.990 273 D CA 1.218 55.186 54.000 -0.053 0.000 0.826 273 D CB -0.215 40.555 40.800 -0.049 0.000 0.971 273 D HN 0.092 nan 8.370 nan 0.000 0.453 274 V N 1.455 121.361 119.914 -0.013 0.000 2.287 274 V HA -0.287 3.779 4.120 -0.091 0.000 0.248 274 V C 2.456 178.550 176.094 0.001 0.000 1.053 274 V CA 1.846 64.168 62.300 0.036 0.000 1.027 274 V CB -0.550 31.313 31.823 0.067 0.000 0.646 274 V HN 0.109 nan 8.190 nan 0.000 0.447 275 K N 0.984 121.372 120.400 -0.021 0.000 2.044 275 K HA -0.224 4.042 4.320 -0.091 0.000 0.210 275 K C 2.428 179.005 176.600 -0.037 0.000 1.049 275 K CA 2.313 58.583 56.287 -0.028 0.000 0.927 275 K CB -0.991 31.488 32.500 -0.035 0.000 0.713 275 K HN 0.383 nan 8.250 nan 0.000 0.443 276 S N -0.600 115.075 115.700 -0.042 0.000 2.368 276 S HA -0.102 4.314 4.470 -0.091 0.000 0.225 276 S C 1.972 176.535 174.600 -0.061 0.000 1.030 276 S CA 1.403 59.573 58.200 -0.050 0.000 0.999 276 S CB -0.664 62.503 63.200 -0.055 0.000 0.844 276 S HN 0.482 nan 8.310 nan 0.000 0.459 277 A N 2.714 125.499 122.820 -0.057 0.000 1.865 277 A HA -0.104 4.161 4.320 -0.091 0.000 0.217 277 A C 2.276 179.781 177.584 -0.132 0.000 1.191 277 A CA 1.433 53.420 52.037 -0.083 0.000 0.623 277 A CB -0.762 18.215 19.000 -0.037 0.000 0.826 277 A HN 0.504 nan 8.150 nan 0.000 0.444 278 R N 0.131 120.576 120.500 -0.092 0.000 2.103 278 R HA -0.181 4.105 4.340 -0.091 0.000 0.242 278 R C 1.806 178.041 176.300 -0.109 0.000 1.142 278 R CA 1.933 57.973 56.100 -0.100 0.000 0.960 278 R CB -1.255 29.016 30.300 -0.050 0.000 0.858 278 R HN 0.786 nan 8.270 nan 0.000 0.439 279 N N 0.038 118.688 118.700 -0.083 0.000 2.188 279 N HA -0.082 4.604 4.740 -0.091 0.000 0.184 279 N C 1.949 177.405 175.510 -0.089 0.000 1.018 279 N CA 1.123 54.131 53.050 -0.071 0.000 0.858 279 N CB -0.095 38.361 38.487 -0.051 0.000 0.989 279 N HN 0.163 nan 8.380 nan 0.000 0.426 280 M N 0.474 120.007 119.600 -0.111 0.000 2.099 280 M HA -0.098 4.327 4.480 -0.091 0.000 0.262 280 M C 1.972 178.166 176.300 -0.177 0.000 1.067 280 M CA 1.337 56.567 55.300 -0.118 0.000 1.124 280 M CB -0.270 32.264 32.600 -0.110 0.000 1.353 280 M HN 0.151 nan 8.290 nan 0.000 0.410 281 I N 0.210 120.596 120.570 -0.306 0.000 2.163 281 I HA -0.318 3.797 4.170 -0.091 0.000 0.243 281 I C 2.048 178.041 176.117 -0.205 0.000 1.085 281 I CA 1.599 62.633 61.300 -0.442 0.000 1.347 281 I CB -0.560 37.046 38.000 -0.656 0.000 1.044 281 I HN 0.306 nan 8.210 nan 0.000 0.408 282 D N 0.904 121.216 120.400 -0.146 0.000 2.149 282 D HA -0.223 4.363 4.640 -0.091 0.000 0.198 282 D C 1.787 178.055 176.300 -0.054 0.000 0.990 282 D CA 1.363 55.316 54.000 -0.078 0.000 0.839 282 D CB 0.021 40.785 40.800 -0.060 0.000 0.948 282 D HN 0.225 nan 8.370 nan 0.000 0.460 283 D N -0.246 120.119 120.400 -0.058 0.000 2.097 283 D HA -0.124 4.462 4.640 -0.091 0.000 0.195 283 D C 2.302 178.592 176.300 -0.017 0.000 0.989 283 D CA 0.686 54.667 54.000 -0.031 0.000 0.827 283 D CB -0.206 40.578 40.800 -0.028 0.000 0.966 283 D HN 0.376 nan 8.370 nan 0.000 0.456 284 I N 0.944 121.500 120.570 -0.024 0.000 2.163 284 I HA -0.260 3.855 4.170 -0.091 0.000 0.243 284 I C 2.531 178.661 176.117 0.023 0.000 1.085 284 I CA 0.838 62.146 61.300 0.013 0.000 1.347 284 I CB -0.256 37.761 38.000 0.028 0.000 1.044 284 I HN -0.033 nan 8.210 nan 0.000 0.408 285 I N 0.994 121.569 120.570 0.008 0.000 2.163 285 I HA -0.321 3.795 4.170 -0.091 0.000 0.243 285 I C 2.140 178.266 176.117 0.015 0.000 1.085 285 I CA 1.434 62.746 61.300 0.020 0.000 1.347 285 I CB -0.595 37.411 38.000 0.010 0.000 1.044 285 I HN 0.332 nan 8.210 nan 0.000 0.408 286 N N 0.641 119.343 118.700 0.004 0.000 2.364 286 N HA -0.107 4.579 4.740 -0.091 0.000 0.183 286 N C 1.281 176.797 175.510 0.010 0.000 1.022 286 N CA 0.954 54.007 53.050 0.005 0.000 0.883 286 N CB -0.293 38.193 38.487 -0.001 0.000 0.965 286 N HN 0.227 nan 8.380 nan 0.000 0.438 287 S N 1.293 117.002 115.700 0.015 0.000 2.942 287 S HA 0.064 4.480 4.470 -0.091 0.000 0.244 287 S C 0.461 175.074 174.600 0.022 0.000 1.011 287 S CA -0.109 58.103 58.200 0.019 0.000 1.102 287 S CB -0.150 63.066 63.200 0.027 0.000 0.812 287 S HN 0.238 nan 8.310 nan 0.000 0.486 288 K N 0.000 120.411 120.400 0.019 0.000 2.780 288 K HA 0.000 4.266 4.320 -0.091 0.000 0.191 288 K CA 0.000 56.298 56.287 0.019 0.000 0.838 288 K CB 0.000 32.508 32.500 0.014 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543