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 3p02_1_A DATA FIRST_RESID 25 DATA SEQUENCE WTDEQFKQLI SFKTQPGGWG VTDVHVRYAN SAKYTYNLPV LVSGXXXXTD DATA SEQUENCE DRLVSFSLRD DTLDILNFEK FGNRPELYFR ELPQKYYSFP KELTIPAGQS DATA SEQUENCE HALLPIEFSL DGLDDSQKWA LPLKVCEDXN GTYAVNPRKY YRTAVLRPIL DATA SEQUENCE FNEFSGRFSG SSLLGTXAGE SDIKFSSTEI KLNVVTDSIV FFYAGQRTED DATA SEQUENCE YEDRINYKVF LQFTGDKVDS KKDLYKXKIW AENEKLKFNS YSTPTYKVSS DATA SEQUENCE EXDATKTYLK HTYIVISDID FDFVDYTSVP NYEIEYNXKG GLSVSRDLDT DATA SEQUENCE RKPDEDQGSD SKWW 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.611 176.519 0.154 0.000 1.175 25 W CA 0.000 57.438 57.345 0.155 0.000 1.226 25 W CB 0.000 29.664 29.460 0.341 0.000 1.126 26 T N -1.629 113.136 114.554 0.352 0.000 2.907 26 T HA 0.277 4.626 4.350 -0.002 0.000 0.292 26 T C 0.429 175.300 174.700 0.284 0.000 1.043 26 T CA -0.432 61.806 62.100 0.231 0.000 1.003 26 T CB 2.783 71.713 68.868 0.102 0.000 1.084 26 T HN 0.289 nan 8.240 nan 0.000 0.483 27 D N 0.612 121.154 120.400 0.238 0.000 2.149 27 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 27 D C 1.525 177.920 176.300 0.157 0.000 0.990 27 D CA 1.379 55.532 54.000 0.254 0.000 0.839 27 D CB 0.202 41.113 40.800 0.185 0.000 0.948 27 D HN 0.715 nan 8.370 nan 0.000 0.460 28 E N 0.331 120.575 120.200 0.074 0.000 2.106 28 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 28 E C 1.954 178.504 176.600 -0.085 0.000 0.984 28 E CA 0.519 56.922 56.400 0.006 0.000 0.806 28 E CB -0.272 29.431 29.700 0.004 0.000 0.750 28 E HN 0.358 nan 8.360 nan 0.000 0.458 29 Q N -0.710 118.999 119.800 -0.152 0.000 2.170 29 Q HA -0.147 4.192 4.340 -0.002 0.000 0.203 29 Q C 1.084 176.737 176.000 -0.578 0.000 0.976 29 Q CA 1.176 56.766 55.803 -0.355 0.000 0.858 29 Q CB -0.010 28.466 28.738 -0.437 0.000 0.907 29 Q HN 0.314 nan 8.270 nan 0.000 0.433 30 F N -0.071 119.651 119.950 -0.380 0.000 2.743 30 F HA 0.136 4.662 4.527 -0.002 0.000 0.297 30 F C 1.292 176.678 175.800 -0.690 0.000 1.131 30 F CA 0.507 58.065 58.000 -0.737 0.000 1.426 30 F CB 0.449 38.715 39.000 -1.222 0.000 1.116 30 F HN -0.190 nan 8.300 nan 0.000 0.583 31 K N 0.634 120.904 120.400 -0.217 0.000 2.811 31 K HA 0.141 4.459 4.320 -0.002 0.000 0.217 31 K C 0.597 177.152 176.600 -0.075 0.000 1.115 31 K CA 0.107 56.347 56.287 -0.078 0.000 1.179 31 K CB 0.223 32.752 32.500 0.049 0.000 0.994 31 K HN 0.188 nan 8.250 nan 0.000 0.464 32 Q N -0.315 119.405 119.800 -0.134 0.000 2.143 32 Q HA 0.238 4.577 4.340 -0.002 0.000 0.242 32 Q C 0.562 176.498 176.000 -0.106 0.000 0.790 32 Q CA 0.098 55.838 55.803 -0.105 0.000 0.954 32 Q CB 0.987 29.653 28.738 -0.120 0.000 1.155 32 Q HN 0.267 nan 8.270 nan 0.000 0.474 33 L N 0.457 121.582 121.223 -0.164 0.000 2.472 33 L HA 0.469 4.808 4.340 -0.002 0.000 0.256 33 L C 0.352 177.205 176.870 -0.028 0.000 1.111 33 L CA -0.858 53.892 54.840 -0.151 0.000 0.800 33 L CB 0.592 42.362 42.059 -0.481 0.000 1.286 33 L HN -0.096 nan 8.230 nan 0.000 0.479 34 I N -0.066 120.571 120.570 0.112 0.000 2.437 34 I HA 0.363 4.532 4.170 -0.002 0.000 0.298 34 I C 0.027 176.185 176.117 0.068 0.000 0.984 34 I CA 0.084 61.433 61.300 0.082 0.000 1.214 34 I CB 1.774 39.799 38.000 0.042 0.000 1.365 34 I HN 0.687 nan 8.210 nan 0.000 0.469 35 S N 3.924 119.623 115.700 -0.002 0.000 2.720 35 S HA 0.669 5.138 4.470 -0.002 0.000 0.287 35 S C -0.990 173.560 174.600 -0.085 0.000 1.168 35 S CA -0.841 57.351 58.200 -0.013 0.000 0.832 35 S CB 1.469 64.774 63.200 0.175 0.000 1.166 35 S HN 0.228 nan 8.310 nan 0.000 0.493 36 F N 0.714 120.770 119.950 0.177 0.000 2.399 36 F HA 0.720 5.246 4.527 -0.002 0.000 0.328 36 F C 0.921 176.749 175.800 0.045 0.000 1.084 36 F CA -0.405 57.663 58.000 0.114 0.000 1.053 36 F CB 1.278 40.344 39.000 0.109 0.000 1.209 36 F HN 0.917 nan 8.300 nan 0.000 0.502 37 K N 0.946 121.485 120.400 0.231 0.000 2.530 37 K HA 0.670 4.989 4.320 -0.002 0.000 0.230 37 K C -0.624 175.997 176.600 0.034 0.000 1.002 37 K CA -0.552 55.767 56.287 0.054 0.000 1.014 37 K CB 0.471 32.991 32.500 0.034 0.000 1.286 37 K HN 0.781 nan 8.250 nan 0.000 0.480 38 T N -2.059 112.493 114.554 -0.004 0.000 2.883 38 T HA 0.595 4.943 4.350 -0.002 0.000 0.296 38 T C -0.642 174.031 174.700 -0.044 0.000 1.117 38 T CA -0.779 61.319 62.100 -0.003 0.000 1.006 38 T CB 1.869 70.747 68.868 0.017 0.000 1.191 38 T HN 0.210 nan 8.240 nan 0.000 0.508 39 Q N 2.345 122.129 119.800 -0.026 0.000 2.644 39 Q HA 0.427 4.766 4.340 -0.002 0.000 0.245 39 Q C -2.476 173.519 176.000 -0.008 0.000 1.064 39 Q CA -1.998 53.789 55.803 -0.026 0.000 0.860 39 Q CB 0.675 29.399 28.738 -0.023 0.000 1.145 39 Q HN 0.574 nan 8.270 nan 0.000 0.515 40 P HA 0.233 nan 4.420 nan 0.000 0.275 40 P C 0.320 177.638 177.300 0.029 0.000 1.228 40 P CA -0.196 62.910 63.100 0.011 0.000 0.786 40 P CB 1.062 32.772 31.700 0.017 0.000 0.927 41 G N 0.661 109.504 108.800 0.072 0.000 2.583 41 G HA2 0.261 4.220 3.960 -0.002 0.000 0.275 41 G HA3 0.261 4.220 3.960 -0.002 0.000 0.275 41 G C 1.319 176.230 174.900 0.018 0.000 1.342 41 G CA -0.079 45.082 45.100 0.102 0.000 1.030 41 G HN 0.547 nan 8.290 nan 0.000 0.520 42 G N -1.288 107.414 108.800 -0.163 0.000 2.448 42 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.219 42 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.219 42 G C 1.018 175.642 174.900 -0.460 0.000 1.127 42 G CA 0.375 45.195 45.100 -0.466 0.000 0.766 42 G HN 0.584 nan 8.290 nan 0.000 0.552 43 W N 0.123 121.458 121.300 0.059 0.000 3.353 43 W HA 0.348 5.007 4.660 -0.002 0.000 0.304 43 W C 1.504 178.042 176.519 0.031 0.000 1.273 43 W CA 0.006 57.404 57.345 0.088 0.000 1.773 43 W CB -0.157 29.501 29.460 0.330 0.000 1.095 43 W HN 0.377 nan 8.180 nan 0.000 0.676 44 G N 1.335 110.210 108.800 0.124 0.000 2.143 44 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.248 44 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.248 44 G C -0.132 174.764 174.900 -0.007 0.000 0.991 44 G CA 0.460 45.581 45.100 0.036 0.000 0.689 44 G HN 0.255 nan 8.290 nan 0.000 0.522 45 V N -3.376 116.548 119.914 0.017 0.000 2.960 45 V HA 0.945 5.064 4.120 -0.002 0.000 0.315 45 V C 0.143 176.204 176.094 -0.054 0.000 1.087 45 V CA -0.375 61.865 62.300 -0.101 0.000 0.982 45 V CB 2.130 33.783 31.823 -0.284 0.000 1.039 45 V HN 0.331 nan 8.190 nan 0.000 0.437 46 T N 2.688 117.163 114.554 -0.131 0.000 2.749 46 T HA 0.404 4.753 4.350 -0.002 0.000 0.287 46 T C -0.722 173.819 174.700 -0.264 0.000 0.970 46 T CA -0.092 61.911 62.100 -0.161 0.000 0.980 46 T CB 0.572 69.343 68.868 -0.162 0.000 0.924 46 T HN 0.860 nan 8.240 nan 0.000 0.456 47 D N 2.331 122.568 120.400 -0.273 0.000 2.350 47 D HA 0.315 4.954 4.640 -0.002 0.000 0.249 47 D C -0.318 175.582 176.300 -0.667 0.000 1.119 47 D CA -0.171 53.597 54.000 -0.386 0.000 0.886 47 D CB 1.345 41.964 40.800 -0.302 0.000 1.195 47 D HN 0.159 nan 8.370 nan 0.000 0.437 48 V N 3.240 122.756 119.914 -0.663 0.000 2.350 48 V HA 0.150 4.269 4.120 -0.002 0.000 0.285 48 V C -0.296 175.453 176.094 -0.575 0.000 1.014 48 V CA -0.704 61.162 62.300 -0.723 0.000 0.831 48 V CB 0.801 32.139 31.823 -0.809 0.000 1.000 48 V HN 0.484 nan 8.190 nan 0.000 0.433 49 H N 3.157 121.914 119.070 -0.521 0.000 2.723 49 H HA 0.512 5.067 4.556 -0.002 0.000 0.294 49 H C -0.463 174.663 175.328 -0.335 0.000 1.079 49 H CA -0.565 55.166 56.048 -0.529 0.000 1.411 49 H CB 1.251 30.406 29.762 -1.011 0.000 1.439 49 H HN 0.431 nan 8.280 nan 0.000 0.474 50 V N 4.755 124.694 119.914 0.042 0.000 2.407 50 V HA 0.196 4.315 4.120 -0.002 0.000 0.291 50 V C 0.230 176.197 176.094 -0.211 0.000 1.018 50 V CA -0.904 61.339 62.300 -0.095 0.000 0.842 50 V CB 1.344 33.111 31.823 -0.093 0.000 0.996 50 V HN 0.736 nan 8.190 nan 0.000 0.426 51 R N 3.154 123.319 120.500 -0.559 0.000 2.442 51 R HA 0.190 4.529 4.340 -0.002 0.000 0.291 51 R C -1.139 174.886 176.300 -0.458 0.000 1.069 51 R CA -0.393 55.078 56.100 -1.047 0.000 1.022 51 R CB 0.367 30.067 30.300 -1.001 0.000 0.976 51 R HN 0.667 nan 8.270 nan 0.000 0.443 52 Y N 4.515 124.549 120.300 -0.444 0.000 2.595 52 Y HA 0.291 4.840 4.550 -0.002 0.000 0.347 52 Y C 0.101 175.886 175.900 -0.192 0.000 1.025 52 Y CA -0.123 57.850 58.100 -0.210 0.000 1.295 52 Y CB 0.482 38.873 38.460 -0.115 0.000 1.147 52 Y HN 0.775 nan 8.280 nan 0.000 0.515 53 A N 4.299 127.132 122.820 0.022 0.000 3.658 53 A HA 0.150 4.468 4.320 -0.002 0.000 0.188 53 A C 1.570 179.230 177.584 0.126 0.000 1.601 53 A CA 0.300 52.358 52.037 0.034 0.000 1.765 53 A CB -0.073 18.900 19.000 -0.044 0.000 1.546 53 A HN 0.678 nan 8.150 nan 0.000 0.555 54 N N -0.048 118.692 118.700 0.067 0.000 2.223 54 N HA -0.049 4.689 4.740 -0.002 0.000 0.185 54 N C 0.312 175.867 175.510 0.075 0.000 1.016 54 N CA 1.565 54.665 53.050 0.082 0.000 0.863 54 N CB -0.134 38.382 38.487 0.048 0.000 0.983 54 N HN 0.281 nan 8.380 nan 0.000 0.429 55 S N -1.146 114.545 115.700 -0.016 0.000 2.667 55 S HA 0.659 5.128 4.470 -0.002 0.000 0.292 55 S C -1.044 173.370 174.600 -0.310 0.000 1.126 55 S CA -0.662 57.458 58.200 -0.132 0.000 0.881 55 S CB 2.158 65.314 63.200 -0.073 0.000 1.132 55 S HN 0.401 nan 8.310 nan 0.000 0.492 56 A N 2.039 124.568 122.820 -0.485 0.000 3.158 56 A HA 0.477 4.796 4.320 -0.002 0.000 0.319 56 A C -0.325 177.161 177.584 -0.163 0.000 1.204 56 A CA -0.434 51.309 52.037 -0.491 0.000 0.992 56 A CB -0.280 18.188 19.000 -0.886 0.000 1.110 56 A HN 0.526 nan 8.150 nan 0.000 0.519 57 K N 0.512 120.877 120.400 -0.059 0.000 2.221 57 K HA 0.605 4.924 4.320 -0.002 0.000 0.258 57 K C -1.744 174.968 176.600 0.187 0.000 0.944 57 K CA -0.584 55.742 56.287 0.065 0.000 0.823 57 K CB 2.155 34.675 32.500 0.034 0.000 1.113 57 K HN 0.476 nan 8.250 nan 0.000 0.431 58 Y N 0.237 120.597 120.300 0.101 0.000 2.480 58 Y HA 0.166 4.715 4.550 -0.002 0.000 0.329 58 Y C -1.372 174.658 175.900 0.216 0.000 1.127 58 Y CA -0.561 57.620 58.100 0.134 0.000 1.037 58 Y CB 1.920 40.455 38.460 0.125 0.000 1.320 58 Y HN 0.488 nan 8.280 nan 0.000 0.446 59 T N 6.505 120.782 114.554 -0.461 0.000 2.743 59 T HA 0.227 4.575 4.350 -0.002 0.000 0.292 59 T C -1.446 172.867 174.700 -0.645 0.000 0.972 59 T CA -0.154 61.727 62.100 -0.365 0.000 0.967 59 T CB -0.091 68.636 68.868 -0.235 0.000 0.926 59 T HN 0.454 nan 8.240 nan 0.000 0.459 60 Y N 3.930 124.038 120.300 -0.320 0.000 2.326 60 Y HA 0.399 4.948 4.550 -0.002 0.000 0.337 60 Y C -0.170 175.656 175.900 -0.123 0.000 1.023 60 Y CA -1.189 56.825 58.100 -0.144 0.000 1.143 60 Y CB 0.605 39.203 38.460 0.229 0.000 1.183 60 Y HN 0.557 nan 8.280 nan 0.000 0.485 61 N N 6.235 124.486 118.700 -0.749 0.000 2.485 61 N HA 0.254 4.993 4.740 -0.002 0.000 0.243 61 N C -1.632 173.406 175.510 -0.786 0.000 0.987 61 N CA -0.587 52.119 53.050 -0.572 0.000 0.940 61 N CB 0.869 39.152 38.487 -0.340 0.000 1.122 61 N HN 0.475 nan 8.380 nan 0.000 0.509 62 L N 4.756 125.657 121.223 -0.536 0.000 2.278 62 L HA 0.493 4.831 4.340 -0.002 0.000 0.287 62 L C -2.484 174.318 176.870 -0.113 0.000 1.072 62 L CA -2.150 52.495 54.840 -0.325 0.000 0.819 62 L CB 0.315 42.237 42.059 -0.228 0.000 1.176 62 L HN 0.396 nan 8.230 nan 0.000 0.435 63 P HA 0.165 nan 4.420 nan 0.000 0.271 63 P C -1.147 176.286 177.300 0.221 0.000 1.216 63 P CA -0.105 63.032 63.100 0.061 0.000 0.771 63 P CB 0.999 32.717 31.700 0.030 0.000 0.864 64 V N 4.926 124.960 119.914 0.201 0.000 2.495 64 V HA 0.402 4.521 4.120 -0.002 0.000 0.298 64 V C 0.126 176.298 176.094 0.130 0.000 1.031 64 V CA -0.545 61.876 62.300 0.201 0.000 0.871 64 V CB 1.424 33.380 31.823 0.221 0.000 0.988 64 V HN 0.348 nan 8.190 nan 0.000 0.432 65 L N 4.597 125.876 121.223 0.094 0.000 2.346 65 L HA 0.666 5.005 4.340 -0.002 0.000 0.274 65 L C -0.763 176.140 176.870 0.054 0.000 1.007 65 L CA -0.931 53.957 54.840 0.081 0.000 0.818 65 L CB 2.246 44.350 42.059 0.075 0.000 1.284 65 L HN 0.338 nan 8.230 nan 0.000 0.424 66 V N 1.111 121.053 119.914 0.047 0.000 2.328 66 V HA 0.109 4.228 4.120 -0.002 0.000 0.278 66 V C 0.946 177.057 176.094 0.028 0.000 1.021 66 V CA -0.251 62.064 62.300 0.025 0.000 0.838 66 V CB 1.266 33.093 31.823 0.007 0.000 0.999 66 V HN 0.974 nan 8.190 nan 0.000 0.447 67 S N 2.586 118.301 115.700 0.024 0.000 2.555 67 S HA 0.326 4.795 4.470 -0.002 0.000 0.230 67 S C 0.829 175.434 174.600 0.008 0.000 0.978 67 S CA 0.402 58.617 58.200 0.027 0.000 0.934 67 S CB 0.167 63.388 63.200 0.036 0.000 0.766 67 S HN 1.242 nan 8.310 nan 0.000 0.533 74 D N 1.997 122.386 120.400 -0.018 0.000 2.340 74 D HA 0.490 5.129 4.640 -0.002 0.000 0.240 74 D C -1.142 175.145 176.300 -0.022 0.000 1.001 74 D CA -0.439 53.550 54.000 -0.019 0.000 0.888 74 D CB 1.629 42.417 40.800 -0.019 0.000 1.310 74 D HN 0.217 nan 8.370 nan 0.000 0.474 75 D N 0.839 121.226 120.400 -0.022 0.000 2.414 75 D HA 0.118 4.757 4.640 -0.002 0.000 0.242 75 D C 0.176 176.458 176.300 -0.029 0.000 1.129 75 D CA 0.095 54.080 54.000 -0.025 0.000 0.885 75 D CB 0.791 41.578 40.800 -0.022 0.000 1.198 75 D HN -0.064 nan 8.370 nan 0.000 0.437 76 R N 1.956 122.436 120.500 -0.034 0.000 2.294 76 R HA 0.374 4.713 4.340 -0.002 0.000 0.319 76 R C -0.609 175.659 176.300 -0.052 0.000 0.984 76 R CA -1.057 55.018 56.100 -0.042 0.000 0.861 76 R CB 0.941 31.216 30.300 -0.043 0.000 1.104 76 R HN 0.285 nan 8.270 nan 0.000 0.451 77 L N 4.110 125.294 121.223 -0.065 0.000 2.264 77 L HA 0.288 4.627 4.340 -0.002 0.000 0.287 77 L C -0.792 175.993 176.870 -0.142 0.000 1.039 77 L CA -0.517 54.277 54.840 -0.077 0.000 0.829 77 L CB 1.342 43.366 42.059 -0.058 0.000 1.211 77 L HN 0.290 nan 8.230 nan 0.000 0.427 78 V N 3.776 123.579 119.914 -0.185 0.000 2.472 78 V HA 0.580 4.698 4.120 -0.002 0.000 0.290 78 V C 0.311 176.105 176.094 -0.500 0.000 1.037 78 V CA -0.503 61.568 62.300 -0.381 0.000 0.908 78 V CB 1.576 33.158 31.823 -0.400 0.000 0.985 78 V HN 0.828 nan 8.190 nan 0.000 0.454 79 S N 3.639 118.977 115.700 -0.605 0.000 2.501 79 S HA 0.812 5.281 4.470 -0.002 0.000 0.301 79 S C -0.971 173.249 174.600 -0.632 0.000 1.096 79 S CA -0.309 57.622 58.200 -0.448 0.000 1.063 79 S CB 1.048 64.105 63.200 -0.238 0.000 1.042 79 S HN 0.450 nan 8.310 nan 0.000 0.494 80 F N 1.545 121.559 119.950 0.106 0.000 2.529 80 F HA 0.657 5.183 4.527 -0.002 0.000 0.320 80 F C 0.531 176.515 175.800 0.307 0.000 1.118 80 F CA -0.562 57.550 58.000 0.188 0.000 0.915 80 F CB 1.996 41.133 39.000 0.228 0.000 1.161 80 F HN 0.583 nan 8.300 nan 0.000 0.445 81 S N 2.198 118.147 115.700 0.415 0.000 2.579 81 S HA 0.682 5.151 4.470 -0.002 0.000 0.272 81 S C -1.359 173.446 174.600 0.343 0.000 1.141 81 S CA -0.975 57.460 58.200 0.391 0.000 0.843 81 S CB 1.679 65.007 63.200 0.215 0.000 1.122 81 S HN 0.712 nan 8.310 nan 0.000 0.468 82 L N 1.804 123.253 121.223 0.376 0.000 2.462 82 L HA 0.533 4.872 4.340 -0.002 0.000 0.272 82 L C 0.252 177.228 176.870 0.178 0.000 1.166 82 L CA 0.317 55.316 54.840 0.265 0.000 0.880 82 L CB 0.096 42.331 42.059 0.293 0.000 1.142 82 L HN 0.799 nan 8.230 nan 0.000 0.473 83 R N 2.906 123.486 120.500 0.134 0.000 2.204 83 R HA 0.190 4.529 4.340 -0.002 0.000 0.341 83 R C 0.623 176.984 176.300 0.102 0.000 1.035 83 R CA -0.014 56.153 56.100 0.112 0.000 0.887 83 R CB 0.151 30.512 30.300 0.102 0.000 1.114 83 R HN 0.834 nan 8.270 nan 0.000 0.473 84 D N 1.082 121.542 120.400 0.101 0.000 2.348 84 D HA -0.158 4.480 4.640 -0.002 0.000 0.216 84 D C 0.345 176.696 176.300 0.085 0.000 0.970 84 D CA 0.951 55.010 54.000 0.098 0.000 0.889 84 D CB 0.261 41.117 40.800 0.094 0.000 0.912 84 D HN 0.633 nan 8.370 nan 0.000 0.524 85 D N -0.976 119.468 120.400 0.073 0.000 2.407 85 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 85 D C 1.374 177.708 176.300 0.057 0.000 1.083 85 D CA 0.203 54.240 54.000 0.062 0.000 0.844 85 D CB -0.587 40.244 40.800 0.052 0.000 0.967 85 D HN 0.081 nan 8.370 nan 0.000 0.506 86 T N 1.306 115.894 114.554 0.058 0.000 2.708 86 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 86 T C 2.047 176.773 174.700 0.043 0.000 1.037 86 T CA 0.940 63.067 62.100 0.045 0.000 1.146 86 T CB -0.242 68.650 68.868 0.040 0.000 0.865 86 T HN 0.140 nan 8.240 nan 0.000 0.435 87 L N 0.919 122.178 121.223 0.060 0.000 2.083 87 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 87 L C 2.502 179.404 176.870 0.054 0.000 1.083 87 L CA 1.143 56.028 54.840 0.075 0.000 0.752 87 L CB -0.642 41.489 42.059 0.119 0.000 0.899 87 L HN 0.188 nan 8.230 nan 0.000 0.433 88 D N 0.321 120.754 120.400 0.054 0.000 2.144 88 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 88 D C 2.247 178.565 176.300 0.030 0.000 0.984 88 D CA 1.313 55.334 54.000 0.035 0.000 0.834 88 D CB 0.001 40.835 40.800 0.057 0.000 0.955 88 D HN 0.344 nan 8.370 nan 0.000 0.465 89 I N 0.456 121.051 120.570 0.042 0.000 2.193 89 I HA -0.180 3.989 4.170 -0.002 0.000 0.240 89 I C 2.576 178.721 176.117 0.046 0.000 1.084 89 I CA 0.399 61.733 61.300 0.057 0.000 1.365 89 I CB -0.140 37.884 38.000 0.039 0.000 1.064 89 I HN -0.042 nan 8.210 nan 0.000 0.410 90 L N 0.929 122.165 121.223 0.021 0.000 2.013 90 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 90 L C 2.402 179.257 176.870 -0.023 0.000 1.073 90 L CA 1.749 56.591 54.840 0.003 0.000 0.753 90 L CB -0.456 41.617 42.059 0.023 0.000 0.890 90 L HN 0.308 nan 8.230 nan 0.000 0.432 91 N N -0.456 118.232 118.700 -0.021 0.000 2.069 91 N HA -0.254 4.485 4.740 -0.002 0.000 0.191 91 N C 1.714 177.103 175.510 -0.202 0.000 1.031 91 N CA 1.793 54.745 53.050 -0.164 0.000 0.852 91 N CB -0.549 37.493 38.487 -0.741 0.000 1.018 91 N HN 0.369 nan 8.380 nan 0.000 0.423 92 F N 2.165 121.980 119.950 -0.225 0.000 2.146 92 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 92 F C 2.189 177.975 175.800 -0.023 0.000 1.096 92 F CA 1.236 59.210 58.000 -0.044 0.000 1.275 92 F CB -0.129 38.871 39.000 0.000 0.000 1.008 92 F HN 0.051 nan 8.300 nan 0.000 0.480 93 E N -0.231 119.933 120.200 -0.060 0.000 2.110 93 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 93 E C 1.979 178.426 176.600 -0.254 0.000 0.988 93 E CA 1.042 57.364 56.400 -0.130 0.000 0.804 93 E CB -0.034 29.641 29.700 -0.041 0.000 0.745 93 E HN 0.293 nan 8.360 nan 0.000 0.458 94 K N -0.245 119.940 120.400 -0.358 0.000 2.166 94 K HA 0.023 4.342 4.320 -0.002 0.000 0.201 94 K C 1.335 177.576 176.600 -0.598 0.000 1.052 94 K CA 0.787 56.726 56.287 -0.580 0.000 0.969 94 K CB 0.186 32.134 32.500 -0.920 0.000 0.761 94 K HN 0.140 nan 8.250 nan 0.000 0.459 95 F N -0.124 119.804 119.950 -0.036 0.000 2.706 95 F HA 0.290 4.816 4.527 -0.002 0.000 0.313 95 F C 1.361 177.122 175.800 -0.066 0.000 1.096 95 F CA -0.058 57.952 58.000 0.017 0.000 1.219 95 F CB -0.049 39.061 39.000 0.183 0.000 1.051 95 F HN 0.127 nan 8.300 nan 0.000 0.568 96 G N 1.204 109.864 108.800 -0.232 0.000 2.582 96 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.288 96 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.288 96 G C 0.415 175.320 174.900 0.008 0.000 1.247 96 G CA 0.107 44.887 45.100 -0.534 0.000 0.972 96 G HN 0.305 nan 8.290 nan 0.000 0.557 97 N N 2.102 120.889 118.700 0.146 0.000 3.259 97 N HA 0.152 4.891 4.740 -0.002 0.000 0.308 97 N C 0.244 175.801 175.510 0.078 0.000 1.334 97 N CA 0.167 53.365 53.050 0.247 0.000 1.202 97 N CB -0.304 38.319 38.487 0.226 0.000 1.485 97 N HN 0.399 nan 8.380 nan 0.000 0.549 98 R N 1.072 121.598 120.500 0.043 0.000 2.748 98 R HA 0.211 4.550 4.340 -0.002 0.000 0.283 98 R C -1.702 174.310 176.300 -0.480 0.000 1.507 98 R CA -1.279 54.747 56.100 -0.124 0.000 1.666 98 R CB 1.161 31.444 30.300 -0.028 0.000 1.237 98 R HN 0.178 nan 8.270 nan 0.000 0.633 99 P HA -0.235 nan 4.420 nan 0.000 0.221 99 P C 0.971 177.843 177.300 -0.713 0.000 1.145 99 P CA 1.249 63.592 63.100 -1.263 0.000 0.795 99 P CB 0.340 31.654 31.700 -0.644 0.000 0.775 100 E N 0.701 120.635 120.200 -0.442 0.000 2.268 100 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 100 E C 1.744 178.120 176.600 -0.374 0.000 0.995 100 E CA 0.871 57.074 56.400 -0.328 0.000 0.836 100 E CB -1.017 28.534 29.700 -0.248 0.000 0.763 100 E HN 0.342 nan 8.360 nan 0.000 0.491 101 L N 0.148 121.090 121.223 -0.468 0.000 2.567 101 L HA 0.143 4.482 4.340 -0.002 0.000 0.225 101 L C 0.401 176.757 176.870 -0.858 0.000 1.119 101 L CA -0.224 54.185 54.840 -0.717 0.000 0.871 101 L CB -0.203 41.304 42.059 -0.920 0.000 1.036 101 L HN -0.064 nan 8.230 nan 0.000 0.459 102 Y N 0.202 120.152 120.300 -0.584 0.000 2.480 102 Y HA 0.107 4.655 4.550 -0.002 0.000 0.338 102 Y C 0.521 176.218 175.900 -0.339 0.000 1.220 102 Y CA -1.241 56.667 58.100 -0.321 0.000 1.430 102 Y CB -0.131 38.302 38.460 -0.045 0.000 1.311 102 Y HN -0.186 nan 8.280 nan 0.000 0.575 103 F N 2.574 122.597 119.950 0.122 0.000 2.471 103 F HA 0.315 4.841 4.527 -0.002 0.000 0.353 103 F C 0.773 176.593 175.800 0.033 0.000 1.113 103 F CA -0.132 57.888 58.000 0.034 0.000 1.262 103 F CB 0.459 39.517 39.000 0.096 0.000 1.146 103 F HN 0.196 nan 8.300 nan 0.000 0.578 104 R N 1.441 122.007 120.500 0.111 0.000 2.474 104 R HA 0.232 4.571 4.340 -0.002 0.000 0.295 104 R C -0.378 176.125 176.300 0.338 0.000 0.980 104 R CA -1.032 55.135 56.100 0.113 0.000 0.934 104 R CB 1.394 31.556 30.300 -0.229 0.000 1.101 104 R HN 0.629 nan 8.270 nan 0.000 0.469 105 E N 2.638 123.052 120.200 0.357 0.000 2.417 105 E HA -0.064 4.285 4.350 -0.002 0.000 0.261 105 E C -0.652 176.280 176.600 0.554 0.000 1.000 105 E CA -0.386 56.242 56.400 0.380 0.000 0.919 105 E CB 0.608 30.485 29.700 0.294 0.000 0.955 105 E HN 0.245 nan 8.360 nan 0.000 0.455 106 L N 7.815 129.340 121.223 0.502 0.000 2.534 106 L HA 0.176 4.515 4.340 -0.002 0.000 0.271 106 L C -2.333 174.820 176.870 0.471 0.000 1.178 106 L CA -1.095 54.022 54.840 0.462 0.000 0.907 106 L CB 0.343 42.636 42.059 0.389 0.000 1.164 106 L HN 0.479 nan 8.230 nan 0.000 0.482 107 P HA -0.007 nan 4.420 nan 0.000 0.267 107 P C -0.134 177.282 177.300 0.194 0.000 1.200 107 P CA -0.093 63.173 63.100 0.277 0.000 0.772 107 P CB 0.464 32.269 31.700 0.175 0.000 0.855 108 Q N 3.780 123.553 119.800 -0.045 0.000 2.226 108 Q HA -0.230 4.108 4.340 -0.002 0.000 0.204 108 Q C 1.453 177.109 176.000 -0.572 0.000 0.975 108 Q CA 1.790 57.294 55.803 -0.498 0.000 0.866 108 Q CB -0.371 28.197 28.738 -0.283 0.000 0.915 108 Q HN 0.429 nan 8.270 nan 0.000 0.440 109 K N -1.060 119.090 120.400 -0.417 0.000 2.362 109 K HA -0.153 4.165 4.320 -0.002 0.000 0.200 109 K C 0.561 176.867 176.600 -0.489 0.000 1.046 109 K CA 1.190 57.191 56.287 -0.476 0.000 0.952 109 K CB -0.145 32.040 32.500 -0.525 0.000 0.753 109 K HN 0.293 nan 8.250 nan 0.000 0.466 110 Y N 0.230 120.436 120.300 -0.156 0.000 2.466 110 Y HA 0.126 4.675 4.550 -0.002 0.000 0.272 110 Y C 0.108 176.065 175.900 0.095 0.000 1.169 110 Y CA -0.558 57.538 58.100 -0.006 0.000 1.285 110 Y CB -0.020 38.477 38.460 0.063 0.000 1.078 110 Y HN 0.187 nan 8.280 nan 0.000 0.523 111 Y N -3.695 116.646 120.300 0.067 0.000 2.670 111 Y HA 0.724 5.273 4.550 -0.002 0.000 0.334 111 Y C -0.829 175.011 175.900 -0.101 0.000 1.185 111 Y CA -2.262 55.798 58.100 -0.066 0.000 1.053 111 Y CB 1.309 39.680 38.460 -0.148 0.000 1.298 111 Y HN -0.343 nan 8.280 nan 0.000 0.459 112 S N 1.663 117.397 115.700 0.057 0.000 2.546 112 S HA 0.836 5.305 4.470 -0.002 0.000 0.272 112 S C -1.862 172.799 174.600 0.101 0.000 1.140 112 S CA -0.606 57.579 58.200 -0.025 0.000 0.920 112 S CB 0.634 63.776 63.200 -0.096 0.000 1.083 112 S HN 1.148 nan 8.310 nan 0.000 0.476 113 F N 2.064 122.025 119.950 0.019 0.000 2.641 113 F HA 0.792 5.318 4.527 -0.002 0.000 0.308 113 F C -3.004 172.793 175.800 -0.004 0.000 1.105 113 F CA -2.078 55.898 58.000 -0.040 0.000 0.964 113 F CB 0.617 39.564 39.000 -0.088 0.000 1.294 113 F HN 0.334 nan 8.300 nan 0.000 0.442 114 P HA 0.178 nan 4.420 nan 0.000 0.271 114 P C -0.226 177.262 177.300 0.313 0.000 1.216 114 P CA -0.341 62.841 63.100 0.136 0.000 0.776 114 P CB 1.357 33.127 31.700 0.118 0.000 0.881 115 K N 1.037 121.556 120.400 0.197 0.000 2.366 115 K HA 0.083 4.402 4.320 -0.002 0.000 0.198 115 K C 0.584 177.374 176.600 0.317 0.000 1.044 115 K CA 0.810 57.265 56.287 0.279 0.000 0.973 115 K CB 0.433 32.996 32.500 0.105 0.000 0.767 115 K HN 0.607 nan 8.250 nan 0.000 0.475 116 E N -0.215 120.147 120.200 0.271 0.000 2.383 116 E HA 0.485 4.834 4.350 -0.002 0.000 0.275 116 E C -1.571 175.169 176.600 0.233 0.000 0.918 116 E CA -0.843 55.668 56.400 0.186 0.000 0.764 116 E CB 2.181 31.920 29.700 0.064 0.000 1.252 116 E HN -0.159 nan 8.360 nan 0.000 0.449 117 L N 0.393 121.730 121.223 0.190 0.000 2.505 117 L HA 0.450 4.789 4.340 -0.002 0.000 0.259 117 L C -1.407 175.504 176.870 0.069 0.000 0.952 117 L CA -0.085 54.861 54.840 0.176 0.000 0.840 117 L CB 2.586 44.855 42.059 0.350 0.000 1.358 117 L HN 0.489 nan 8.230 nan 0.000 0.409 118 T N 5.214 119.793 114.554 0.042 0.000 2.767 118 T HA 0.604 4.953 4.350 -0.002 0.000 0.284 118 T C -0.173 174.527 174.700 0.000 0.000 0.973 118 T CA 0.007 62.111 62.100 0.006 0.000 0.996 118 T CB 0.395 69.262 68.868 -0.001 0.000 0.927 118 T HN 0.384 nan 8.240 nan 0.000 0.456 119 I N 6.177 126.736 120.570 -0.018 0.000 2.306 119 I HA 0.288 4.457 4.170 -0.002 0.000 0.288 119 I C -2.211 173.878 176.117 -0.047 0.000 1.036 119 I CA -2.559 58.718 61.300 -0.040 0.000 1.221 119 I CB 1.286 39.260 38.000 -0.043 0.000 1.385 119 I HN 0.297 nan 8.210 nan 0.000 0.472 120 P HA 0.042 nan 4.420 nan 0.000 0.269 120 P C -0.224 177.050 177.300 -0.043 0.000 1.215 120 P CA -0.256 62.819 63.100 -0.042 0.000 0.780 120 P CB 0.582 32.257 31.700 -0.040 0.000 0.898 121 A N 2.315 125.116 122.820 -0.030 0.000 2.531 121 A HA 0.407 4.726 4.320 -0.002 0.000 0.236 121 A C 1.567 179.137 177.584 -0.023 0.000 1.062 121 A CA 0.851 52.873 52.037 -0.025 0.000 0.760 121 A CB -1.412 17.577 19.000 -0.019 0.000 0.995 121 A HN 0.876 nan 8.150 nan 0.000 0.501 122 G N 0.288 109.077 108.800 -0.019 0.000 2.225 122 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 122 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 122 G C 0.336 175.229 174.900 -0.012 0.000 0.988 122 G CA 0.626 45.721 45.100 -0.010 0.000 0.625 122 G HN 1.146 nan 8.290 nan 0.000 0.527 123 Q N 0.845 120.617 119.800 -0.047 0.000 2.347 123 Q HA 0.603 4.941 4.340 -0.002 0.000 0.262 123 Q C 1.151 177.088 176.000 -0.106 0.000 0.980 123 Q CA 0.188 55.923 55.803 -0.113 0.000 0.867 123 Q CB 1.001 29.613 28.738 -0.209 0.000 1.242 123 Q HN 0.501 nan 8.270 nan 0.000 0.453 124 S N 2.235 117.925 115.700 -0.017 0.000 2.557 124 S HA 0.112 4.581 4.470 -0.002 0.000 0.223 124 S C -0.262 174.383 174.600 0.075 0.000 0.969 124 S CA -0.206 58.014 58.200 0.032 0.000 0.927 124 S CB -0.168 63.076 63.200 0.073 0.000 0.806 124 S HN 0.782 nan 8.310 nan 0.000 0.489 125 H N -1.548 117.533 119.070 0.019 0.000 2.865 125 H HA 0.932 5.487 4.556 -0.002 0.000 0.372 125 H C -0.588 174.759 175.328 0.031 0.000 1.173 125 H CA -0.784 55.278 56.048 0.024 0.000 1.147 125 H CB 1.399 31.169 29.762 0.014 0.000 1.805 125 H HN 0.271 nan 8.280 nan 0.000 0.553 126 A N 1.184 124.057 122.820 0.088 0.000 2.586 126 A HA 0.618 4.937 4.320 -0.002 0.000 0.290 126 A C -1.991 175.655 177.584 0.104 0.000 1.086 126 A CA -0.953 51.123 52.037 0.065 0.000 0.665 126 A CB 1.271 20.306 19.000 0.058 0.000 1.279 126 A HN 0.632 nan 8.150 nan 0.000 0.423 127 L N 0.478 121.734 121.223 0.055 0.000 2.408 127 L HA 0.560 4.899 4.340 -0.002 0.000 0.268 127 L C -1.289 175.532 176.870 -0.081 0.000 0.986 127 L CA -0.794 54.039 54.840 -0.012 0.000 0.820 127 L CB 2.008 44.043 42.059 -0.040 0.000 1.303 127 L HN 0.658 nan 8.230 nan 0.000 0.411 128 L N 6.326 127.445 121.223 -0.173 0.000 2.264 128 L HA 0.549 4.887 4.340 -0.002 0.000 0.287 128 L C -2.397 174.320 176.870 -0.256 0.000 1.039 128 L CA -1.661 52.973 54.840 -0.342 0.000 0.829 128 L CB 0.781 42.452 42.059 -0.648 0.000 1.211 128 L HN 0.211 nan 8.230 nan 0.000 0.427 129 P HA 0.319 nan 4.420 nan 0.000 0.287 129 P C -0.914 176.321 177.300 -0.108 0.000 1.294 129 P CA 0.020 63.032 63.100 -0.146 0.000 0.776 129 P CB 0.784 32.418 31.700 -0.109 0.000 0.889 130 I N 2.826 123.328 120.570 -0.114 0.000 2.355 130 I HA 0.237 4.406 4.170 -0.002 0.000 0.288 130 I C 0.660 176.642 176.117 -0.226 0.000 0.999 130 I CA -0.394 60.806 61.300 -0.167 0.000 1.163 130 I CB 1.163 38.986 38.000 -0.295 0.000 1.316 130 I HN 0.140 nan 8.210 nan 0.000 0.454 131 E N 6.187 126.281 120.200 -0.176 0.000 2.105 131 E HA 0.295 4.644 4.350 -0.002 0.000 0.285 131 E C -1.093 175.423 176.600 -0.141 0.000 1.055 131 E CA -0.387 55.949 56.400 -0.106 0.000 0.843 131 E CB 0.783 30.452 29.700 -0.052 0.000 1.067 131 E HN 0.302 nan 8.360 nan 0.000 0.398 132 F N 1.468 121.491 119.950 0.120 0.000 2.394 132 F HA 0.174 4.700 4.527 -0.002 0.000 0.340 132 F C 0.924 176.785 175.800 0.101 0.000 1.105 132 F CA -0.334 57.757 58.000 0.151 0.000 1.124 132 F CB 1.674 40.766 39.000 0.152 0.000 1.145 132 F HN 0.205 nan 8.300 nan 0.000 0.505 133 S N 4.981 120.849 115.700 0.281 0.000 2.395 133 S HA 0.436 4.904 4.470 -0.002 0.000 0.207 133 S C -0.142 174.593 174.600 0.225 0.000 1.454 133 S CA -0.586 57.707 58.200 0.156 0.000 1.211 133 S CB -0.166 63.074 63.200 0.066 0.000 1.093 133 S HN 0.665 nan 8.310 nan 0.000 0.472 134 L N 2.052 123.351 121.223 0.127 0.000 2.741 134 L HA 0.362 4.700 4.340 -0.002 0.000 0.237 134 L C -0.289 176.609 176.870 0.048 0.000 1.178 134 L CA -0.405 54.498 54.840 0.105 0.000 0.973 134 L CB -0.346 41.693 42.059 -0.033 0.000 1.255 134 L HN 0.436 nan 8.230 nan 0.000 0.498 135 D N 1.560 121.959 120.400 -0.000 0.000 2.531 135 D HA 0.268 4.907 4.640 -0.002 0.000 0.239 135 D C 1.358 177.817 176.300 0.264 0.000 1.144 135 D CA 1.491 55.525 54.000 0.056 0.000 0.869 135 D CB 0.769 41.590 40.800 0.034 0.000 1.160 135 D HN 0.317 nan 8.370 nan 0.000 0.484 136 G N 1.523 110.541 108.800 0.364 0.000 2.179 136 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 136 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 136 G C 0.298 175.350 174.900 0.253 0.000 0.977 136 G CA 0.006 45.280 45.100 0.290 0.000 0.641 136 G HN 0.530 nan 8.290 nan 0.000 0.533 137 L N 1.774 123.093 121.223 0.160 0.000 2.499 137 L HA 0.464 4.803 4.340 -0.002 0.000 0.273 137 L C 0.391 177.323 176.870 0.104 0.000 1.195 137 L CA -0.299 54.452 54.840 -0.148 0.000 0.882 137 L CB 0.743 42.542 42.059 -0.433 0.000 1.133 137 L HN 0.201 nan 8.230 nan 0.000 0.483 138 D N 3.186 123.704 120.400 0.198 0.000 2.344 138 D HA -0.011 4.628 4.640 -0.002 0.000 0.253 138 D C 0.300 176.905 176.300 0.509 0.000 1.255 138 D CA 0.071 54.297 54.000 0.377 0.000 0.894 138 D CB 0.622 41.676 40.800 0.424 0.000 1.067 138 D HN 0.593 nan 8.370 nan 0.000 0.492 139 D N 1.471 122.131 120.400 0.433 0.000 2.336 139 D HA -0.082 4.557 4.640 -0.002 0.000 0.229 139 D C 1.507 178.055 176.300 0.413 0.000 1.061 139 D CA 0.411 54.639 54.000 0.379 0.000 0.875 139 D CB 0.223 41.157 40.800 0.222 0.000 0.904 139 D HN 0.327 nan 8.370 nan 0.000 0.525 140 S N -1.357 114.637 115.700 0.490 0.000 2.527 140 S HA 0.043 4.512 4.470 -0.002 0.000 0.222 140 S C 0.801 175.495 174.600 0.157 0.000 0.985 140 S CA -0.175 58.286 58.200 0.435 0.000 0.921 140 S CB 0.139 63.525 63.200 0.309 0.000 0.772 140 S HN -0.014 nan 8.310 nan 0.000 0.529 141 Q N 1.260 121.086 119.800 0.042 0.000 2.257 141 Q HA 0.467 4.806 4.340 -0.002 0.000 0.262 141 Q C -0.971 174.741 176.000 -0.480 0.000 0.997 141 Q CA -0.383 55.216 55.803 -0.340 0.000 0.873 141 Q CB 1.419 29.737 28.738 -0.700 0.000 1.312 141 Q HN 0.313 nan 8.270 nan 0.000 0.450 142 K N 1.663 121.751 120.400 -0.520 0.000 2.264 142 K HA 0.294 4.613 4.320 -0.002 0.000 0.277 142 K C -0.897 175.538 176.600 -0.275 0.000 1.067 142 K CA -0.159 55.952 56.287 -0.293 0.000 0.900 142 K CB 0.634 32.931 32.500 -0.338 0.000 1.124 142 K HN 0.387 nan 8.250 nan 0.000 0.469 143 W N 1.569 122.971 121.300 0.169 0.000 2.512 143 W HA 0.561 5.220 4.660 -0.002 0.000 0.335 143 W C -0.066 176.548 176.519 0.159 0.000 1.088 143 W CA -0.596 56.844 57.345 0.159 0.000 1.236 143 W CB 1.552 31.053 29.460 0.067 0.000 1.307 143 W HN 0.488 nan 8.180 nan 0.000 0.567 144 A N 2.275 125.317 122.820 0.371 0.000 2.549 144 A HA 0.758 5.077 4.320 -0.002 0.000 0.297 144 A C -2.276 175.378 177.584 0.117 0.000 1.061 144 A CA -0.778 51.334 52.037 0.126 0.000 0.690 144 A CB 1.579 20.521 19.000 -0.096 0.000 1.287 144 A HN 0.647 nan 8.150 nan 0.000 0.402 145 L N 3.288 124.516 121.223 0.008 0.000 2.324 145 L HA 0.630 4.969 4.340 -0.002 0.000 0.274 145 L C -2.576 174.229 176.870 -0.108 0.000 1.012 145 L CA -1.858 52.946 54.840 -0.060 0.000 0.859 145 L CB 1.738 43.710 42.059 -0.145 0.000 1.224 145 L HN 0.425 nan 8.230 nan 0.000 0.429 146 P HA 0.360 nan 4.420 nan 0.000 0.297 146 P C -1.378 175.903 177.300 -0.031 0.000 1.331 146 P CA -0.224 62.850 63.100 -0.043 0.000 0.803 146 P CB 1.231 32.938 31.700 0.011 0.000 0.929 147 L N 3.148 124.335 121.223 -0.059 0.000 2.386 147 L HA 0.603 4.942 4.340 -0.002 0.000 0.271 147 L C 0.341 177.350 176.870 0.231 0.000 0.993 147 L CA -0.781 54.053 54.840 -0.010 0.000 0.819 147 L CB 2.766 44.661 42.059 -0.273 0.000 1.294 147 L HN 0.281 nan 8.230 nan 0.000 0.414 148 K N 1.732 122.308 120.400 0.294 0.000 2.316 148 K HA 0.668 4.987 4.320 -0.002 0.000 0.251 148 K C -1.605 175.152 176.600 0.260 0.000 0.934 148 K CA -0.601 55.880 56.287 0.324 0.000 0.802 148 K CB 2.819 35.420 32.500 0.170 0.000 1.171 148 K HN 0.358 nan 8.250 nan 0.000 0.426 149 V N 4.327 124.257 119.914 0.027 0.000 2.472 149 V HA 0.585 4.704 4.120 -0.002 0.000 0.290 149 V C -1.026 174.816 176.094 -0.420 0.000 1.037 149 V CA -0.278 61.835 62.300 -0.313 0.000 0.908 149 V CB 1.102 32.529 31.823 -0.660 0.000 0.985 149 V HN 0.966 nan 8.190 nan 0.000 0.454 150 C N 4.834 123.727 119.300 -0.678 0.000 3.323 150 C HA 0.706 5.165 4.460 -0.002 0.000 0.324 150 C C -0.864 173.536 174.990 -0.984 0.000 1.428 150 C CA -0.458 57.907 59.018 -1.088 0.000 1.368 150 C CB 2.069 29.477 27.740 -0.554 0.000 1.731 150 C HN 1.017 nan 8.230 nan 0.000 0.455 151 E N 1.728 121.342 120.200 -0.977 0.000 2.266 151 E HA 0.437 4.786 4.350 -0.002 0.000 0.268 151 E C -1.107 175.355 176.600 -0.231 0.000 0.879 151 E CA -0.361 55.788 56.400 -0.417 0.000 0.762 151 E CB 1.621 31.215 29.700 -0.176 0.000 1.199 151 E HN 0.788 nan 8.360 nan 0.000 0.422 155 G N 0.785 109.664 108.800 0.131 0.000 2.535 155 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 155 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 155 G C 1.230 176.218 174.900 0.147 0.000 1.122 155 G CA 1.546 46.732 45.100 0.143 0.000 0.769 155 G HN 0.688 nan 8.290 nan 0.000 0.549 156 T N -2.501 112.117 114.554 0.107 0.000 3.007 156 T HA -0.112 4.237 4.350 -0.002 0.000 0.270 156 T C 1.876 176.566 174.700 -0.016 0.000 1.107 156 T CA 0.657 62.774 62.100 0.029 0.000 1.118 156 T CB -0.440 68.293 68.868 -0.224 0.000 0.889 156 T HN 0.357 nan 8.240 nan 0.000 0.506 157 Y N 1.200 121.511 120.300 0.018 0.000 2.583 157 Y HA 0.460 5.009 4.550 -0.002 0.000 0.293 157 Y C 2.531 178.424 175.900 -0.011 0.000 1.157 157 Y CA 0.176 58.274 58.100 -0.002 0.000 1.315 157 Y CB -0.155 38.289 38.460 -0.028 0.000 1.021 157 Y HN 0.374 nan 8.280 nan 0.000 0.536 158 A N -0.616 122.261 122.820 0.094 0.000 2.308 158 A HA 0.295 4.614 4.320 -0.002 0.000 0.217 158 A C 0.263 177.810 177.584 -0.062 0.000 1.216 158 A CA 0.048 52.109 52.037 0.040 0.000 0.864 158 A CB -0.174 18.864 19.000 0.064 0.000 0.902 158 A HN 0.011 nan 8.150 nan 0.000 0.499 159 V N 1.631 121.438 119.914 -0.179 0.000 2.394 159 V HA 0.248 4.367 4.120 -0.002 0.000 0.282 159 V C -0.210 175.632 176.094 -0.421 0.000 1.031 159 V CA -0.821 61.220 62.300 -0.433 0.000 0.881 159 V CB 0.651 31.925 31.823 -0.915 0.000 0.982 159 V HN 0.555 nan 8.190 nan 0.000 0.451 160 N N 4.181 122.686 118.700 -0.325 0.000 2.705 160 N HA -0.144 4.595 4.740 -0.002 0.000 0.255 160 N C -1.480 173.938 175.510 -0.153 0.000 1.008 160 N CA 0.939 53.830 53.050 -0.266 0.000 0.742 160 N CB -0.570 37.707 38.487 -0.350 0.000 0.906 160 N HN 0.569 nan 8.380 nan 0.000 0.541 161 P HA -0.176 nan 4.420 nan 0.000 0.218 161 P C 1.434 178.690 177.300 -0.075 0.000 1.149 161 P CA 1.056 64.140 63.100 -0.027 0.000 0.817 161 P CB 0.331 32.035 31.700 0.007 0.000 0.785 162 R N 1.000 121.412 120.500 -0.147 0.000 2.062 162 R HA -0.091 4.248 4.340 -0.002 0.000 0.229 162 R C 2.533 178.574 176.300 -0.433 0.000 1.128 162 R CA 1.495 57.471 56.100 -0.206 0.000 0.960 162 R CB -0.453 29.748 30.300 -0.166 0.000 0.855 162 R HN -0.037 nan 8.270 nan 0.000 0.432 163 K N -0.433 119.665 120.400 -0.503 0.000 2.063 163 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 163 K C 0.747 176.758 176.600 -0.982 0.000 1.048 163 K CA 1.581 57.414 56.287 -0.758 0.000 0.928 163 K CB -0.068 31.934 32.500 -0.829 0.000 0.713 163 K HN 0.271 nan 8.250 nan 0.000 0.442 164 Y N -0.258 119.802 120.300 -0.400 0.000 2.532 164 Y HA 0.128 4.677 4.550 -0.002 0.000 0.283 164 Y C -0.733 175.135 175.900 -0.053 0.000 1.181 164 Y CA -0.486 57.488 58.100 -0.209 0.000 1.256 164 Y CB -0.343 38.038 38.460 -0.131 0.000 1.112 164 Y HN 0.042 nan 8.280 nan 0.000 0.521 165 Y N -1.115 119.239 120.300 0.090 0.000 3.108 165 Y HA -0.318 4.231 4.550 -0.002 0.000 0.208 165 Y C 1.234 177.229 175.900 0.158 0.000 1.245 165 Y CA -0.288 57.882 58.100 0.118 0.000 1.171 165 Y CB -1.514 37.019 38.460 0.121 0.000 1.331 165 Y HN 0.169 nan 8.280 nan 0.000 0.534 166 R N -0.725 119.901 120.500 0.210 0.000 2.236 166 R HA 0.101 4.440 4.340 -0.002 0.000 0.208 166 R C 0.458 176.923 176.300 0.275 0.000 1.036 166 R CA 0.803 57.013 56.100 0.183 0.000 1.001 166 R CB 0.042 30.453 30.300 0.186 0.000 0.896 166 R HN 0.296 nan 8.270 nan 0.000 0.464 167 T N 0.559 115.312 114.554 0.332 0.000 2.824 167 T HA 0.657 5.006 4.350 -0.002 0.000 0.282 167 T C -0.810 174.066 174.700 0.293 0.000 0.993 167 T CA -0.584 61.720 62.100 0.340 0.000 0.967 167 T CB 2.295 71.267 68.868 0.173 0.000 0.960 167 T HN 0.135 nan 8.240 nan 0.000 0.441 168 A N 2.589 125.495 122.820 0.145 0.000 2.337 168 A HA 0.821 5.140 4.320 -0.002 0.000 0.329 168 A C -0.721 176.779 177.584 -0.140 0.000 1.146 168 A CA -0.660 51.323 52.037 -0.090 0.000 0.800 168 A CB 1.087 19.810 19.000 -0.461 0.000 1.220 168 A HN 0.667 nan 8.150 nan 0.000 0.472 169 V N 3.454 123.286 119.914 -0.136 0.000 2.378 169 V HA 0.367 4.486 4.120 -0.002 0.000 0.288 169 V C -0.455 175.509 176.094 -0.216 0.000 1.016 169 V CA -0.196 62.000 62.300 -0.173 0.000 0.840 169 V CB 1.008 32.718 31.823 -0.189 0.000 0.994 169 V HN 0.736 nan 8.190 nan 0.000 0.431 170 L N 5.348 126.444 121.223 -0.213 0.000 2.307 170 L HA 0.655 4.994 4.340 -0.002 0.000 0.284 170 L C 0.242 176.986 176.870 -0.210 0.000 1.023 170 L CA -0.506 54.189 54.840 -0.242 0.000 0.810 170 L CB 1.449 43.381 42.059 -0.212 0.000 1.231 170 L HN 0.528 nan 8.230 nan 0.000 0.423 171 R N 5.504 125.858 120.500 -0.244 0.000 2.288 171 R HA 0.408 4.747 4.340 -0.002 0.000 0.326 171 R C -2.670 173.502 176.300 -0.215 0.000 0.959 171 R CA -1.691 54.321 56.100 -0.147 0.000 0.834 171 R CB 1.736 31.997 30.300 -0.065 0.000 1.157 171 R HN 0.255 nan 8.270 nan 0.000 0.470 172 P HA 0.161 nan 4.420 nan 0.000 0.276 172 P C -0.467 176.775 177.300 -0.097 0.000 1.235 172 P CA 0.052 62.963 63.100 -0.315 0.000 0.772 172 P CB 0.933 32.412 31.700 -0.369 0.000 0.871 173 I N 4.139 124.665 120.570 -0.073 0.000 2.390 173 I HA 0.257 4.426 4.170 -0.002 0.000 0.283 173 I C 0.534 176.756 176.117 0.174 0.000 1.016 173 I CA -0.889 60.467 61.300 0.093 0.000 1.151 173 I CB 1.127 39.232 38.000 0.175 0.000 1.293 173 I HN 0.127 nan 8.210 nan 0.000 0.458 174 L N 6.806 128.132 121.223 0.172 0.000 2.417 174 L HA 0.399 4.738 4.340 -0.002 0.000 0.268 174 L C -0.497 176.555 176.870 0.304 0.000 1.158 174 L CA -0.110 54.844 54.840 0.190 0.000 0.819 174 L CB 0.561 42.724 42.059 0.173 0.000 1.112 174 L HN 0.482 nan 8.230 nan 0.000 0.458 175 F N 0.799 120.741 119.950 -0.014 0.000 2.631 175 F HA 0.691 5.217 4.527 -0.002 0.000 0.308 175 F C -0.847 174.841 175.800 -0.187 0.000 1.097 175 F CA -1.210 56.703 58.000 -0.145 0.000 0.952 175 F CB 1.210 39.950 39.000 -0.434 0.000 1.307 175 F HN 0.485 nan 8.300 nan 0.000 0.450 176 N N -0.666 117.974 118.700 -0.099 0.000 3.278 176 N HA 0.308 5.047 4.740 -0.002 0.000 0.307 176 N C 0.018 175.479 175.510 -0.081 0.000 1.551 176 N CA -0.724 52.208 53.050 -0.196 0.000 0.794 176 N CB 0.381 38.827 38.487 -0.069 0.000 1.770 176 N HN 0.538 nan 8.380 nan 0.000 0.612 177 E N -0.734 119.266 120.200 -0.335 0.000 2.265 177 E HA -0.010 4.339 4.350 -0.002 0.000 0.196 177 E C 0.044 176.291 176.600 -0.589 0.000 0.996 177 E CA 1.151 57.252 56.400 -0.498 0.000 0.832 177 E CB -0.343 28.758 29.700 -0.999 0.000 0.756 177 E HN 0.601 nan 8.360 nan 0.000 0.491 178 F N -0.151 119.738 119.950 -0.101 0.000 2.654 178 F HA 0.143 4.669 4.527 -0.002 0.000 0.303 178 F C 1.072 176.884 175.800 0.020 0.000 1.099 178 F CA -0.489 57.336 58.000 -0.291 0.000 1.270 178 F CB 0.088 38.385 39.000 -1.173 0.000 1.024 178 F HN -0.219 nan 8.300 nan 0.000 0.548 179 S N -0.726 115.153 115.700 0.298 0.000 2.745 179 S HA 0.922 5.390 4.470 -0.002 0.000 0.292 179 S C 0.388 175.232 174.600 0.406 0.000 1.133 179 S CA -0.032 58.343 58.200 0.292 0.000 0.998 179 S CB 1.771 65.093 63.200 0.203 0.000 1.087 179 S HN 0.674 nan 8.310 nan 0.000 0.551 180 G N 0.732 109.698 108.800 0.277 0.000 2.416 180 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.203 180 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.203 180 G C -1.211 173.835 174.900 0.243 0.000 1.227 180 G CA -0.976 44.249 45.100 0.208 0.000 1.041 180 G HN 0.846 nan 8.290 nan 0.000 0.546 181 R N 0.056 120.622 120.500 0.109 0.000 2.248 181 R HA 0.478 4.816 4.340 -0.002 0.000 0.337 181 R C -0.712 175.643 176.300 0.092 0.000 1.106 181 R CA -0.080 56.078 56.100 0.097 0.000 0.959 181 R CB 0.048 30.356 30.300 0.013 0.000 1.075 181 R HN 0.218 nan 8.270 nan 0.000 0.480 182 F N 0.288 120.203 119.950 -0.058 0.000 2.399 182 F HA 0.174 4.700 4.527 -0.002 0.000 0.328 182 F C 1.228 176.999 175.800 -0.048 0.000 1.084 182 F CA -0.664 57.302 58.000 -0.057 0.000 1.053 182 F CB 1.618 40.583 39.000 -0.059 0.000 1.209 182 F HN 0.261 nan 8.300 nan 0.000 0.502 183 S N 0.668 116.418 115.700 0.083 0.000 2.516 183 S HA 0.354 4.822 4.470 -0.002 0.000 0.282 183 S C 0.867 175.509 174.600 0.070 0.000 1.286 183 S CA 0.081 58.311 58.200 0.049 0.000 1.066 183 S CB 0.156 63.362 63.200 0.010 0.000 0.884 183 S HN 0.872 nan 8.310 nan 0.000 0.491 184 G N 2.884 111.709 108.800 0.041 0.000 3.192 184 G HA2 0.088 4.047 3.960 -0.002 0.000 0.239 184 G HA3 0.088 4.047 3.960 -0.002 0.000 0.239 184 G C 1.126 176.028 174.900 0.004 0.000 1.084 184 G CA -0.151 44.957 45.100 0.014 0.000 0.784 184 G HN 0.683 nan 8.290 nan 0.000 0.540 185 S N 0.698 116.402 115.700 0.008 0.000 2.469 185 S HA -0.056 4.412 4.470 -0.002 0.000 0.238 185 S C 2.199 176.789 174.600 -0.018 0.000 0.998 185 S CA 0.928 59.127 58.200 -0.002 0.000 0.957 185 S CB 0.054 63.254 63.200 -0.000 0.000 0.764 185 S HN 0.270 nan 8.310 nan 0.000 0.514 186 S N 0.665 116.355 115.700 -0.016 0.000 2.577 186 S HA 0.279 4.748 4.470 -0.002 0.000 0.219 186 S C 0.048 174.624 174.600 -0.039 0.000 0.962 186 S CA -0.234 57.952 58.200 -0.024 0.000 0.921 186 S CB 0.033 63.227 63.200 -0.011 0.000 0.789 186 S HN 0.261 nan 8.310 nan 0.000 0.497 187 L N 2.924 124.116 121.223 -0.050 0.000 2.314 187 L HA 0.467 4.806 4.340 -0.002 0.000 0.275 187 L C -0.907 175.895 176.870 -0.113 0.000 1.068 187 L CA -0.230 54.566 54.840 -0.073 0.000 0.894 187 L CB -0.018 41.994 42.059 -0.080 0.000 1.275 187 L HN 0.089 nan 8.230 nan 0.000 0.432 188 L N 4.217 125.349 121.223 -0.152 0.000 2.290 188 L HA 0.537 4.875 4.340 -0.002 0.000 0.284 188 L C 0.930 177.562 176.870 -0.397 0.000 1.078 188 L CA -0.466 54.233 54.840 -0.236 0.000 0.815 188 L CB 1.071 43.028 42.059 -0.169 0.000 1.162 188 L HN 0.663 nan 8.230 nan 0.000 0.435 189 G N 1.523 109.861 108.800 -0.770 0.000 2.325 189 G HA2 0.553 4.512 3.960 -0.002 0.000 0.298 189 G HA3 0.553 4.512 3.960 -0.002 0.000 0.298 189 G C -0.074 174.330 174.900 -0.827 0.000 1.134 189 G CA -0.087 44.167 45.100 -1.410 0.000 0.876 189 G HN 0.634 nan 8.290 nan 0.000 0.452 193 G N 0.881 109.669 108.800 -0.021 0.000 2.217 193 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.246 193 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.246 193 G C 0.021 174.901 174.900 -0.033 0.000 0.990 193 G CA 0.817 45.897 45.100 -0.033 0.000 0.627 193 G HN 1.030 nan 8.290 nan 0.000 0.522 194 E N -0.761 119.425 120.200 -0.024 0.000 2.392 194 E HA 0.651 5.000 4.350 -0.002 0.000 0.269 194 E C -0.050 176.533 176.600 -0.028 0.000 0.924 194 E CA -0.421 55.966 56.400 -0.022 0.000 0.784 194 E CB 1.731 31.426 29.700 -0.009 0.000 1.292 194 E HN 0.033 nan 8.360 nan 0.000 0.447 195 S N 0.314 115.995 115.700 -0.031 0.000 2.539 195 S HA 0.075 4.544 4.470 -0.002 0.000 0.221 195 S C -0.631 173.946 174.600 -0.038 0.000 0.987 195 S CA -0.216 57.959 58.200 -0.042 0.000 0.929 195 S CB 0.057 63.231 63.200 -0.043 0.000 0.832 195 S HN 0.406 nan 8.310 nan 0.000 0.492 196 D N 2.237 122.624 120.400 -0.022 0.000 2.434 196 D HA 0.106 4.745 4.640 -0.002 0.000 0.252 196 D C 0.004 176.289 176.300 -0.025 0.000 1.185 196 D CA 0.334 54.325 54.000 -0.014 0.000 0.886 196 D CB 0.195 40.998 40.800 0.004 0.000 1.148 196 D HN 0.272 nan 8.370 nan 0.000 0.483 197 I N 3.235 123.781 120.570 -0.039 0.000 2.598 197 I HA -0.075 4.094 4.170 -0.002 0.000 0.284 197 I C 1.569 177.668 176.117 -0.030 0.000 1.140 197 I CA 0.166 61.423 61.300 -0.071 0.000 1.420 197 I CB 0.640 38.597 38.000 -0.070 0.000 1.387 197 I HN 0.249 nan 8.210 nan 0.000 0.553 198 K N 6.305 126.672 120.400 -0.055 0.000 2.350 198 K HA 0.266 4.585 4.320 -0.002 0.000 0.196 198 K C -0.159 176.543 176.600 0.170 0.000 1.084 198 K CA 0.656 56.998 56.287 0.092 0.000 0.967 198 K CB 0.605 33.251 32.500 0.243 0.000 0.950 198 K HN 0.628 nan 8.250 nan 0.000 0.512 199 F N -0.835 119.090 119.950 -0.042 0.000 2.719 199 F HA 0.565 5.091 4.527 -0.002 0.000 0.309 199 F C -1.034 174.737 175.800 -0.048 0.000 1.138 199 F CA -1.337 56.631 58.000 -0.053 0.000 0.943 199 F CB 1.178 40.115 39.000 -0.104 0.000 1.304 199 F HN -0.100 nan 8.300 nan 0.000 0.445 200 S N 0.331 116.137 115.700 0.177 0.000 2.587 200 S HA 0.822 5.291 4.470 -0.002 0.000 0.269 200 S C -1.799 172.882 174.600 0.136 0.000 1.154 200 S CA -0.779 57.483 58.200 0.103 0.000 0.824 200 S CB 1.435 64.628 63.200 -0.012 0.000 1.118 200 S HN 0.975 nan 8.310 nan 0.000 0.462 201 S N 0.833 116.595 115.700 0.103 0.000 2.521 201 S HA 0.508 4.977 4.470 -0.002 0.000 0.295 201 S C 0.815 175.449 174.600 0.057 0.000 1.098 201 S CA -0.705 57.545 58.200 0.084 0.000 0.999 201 S CB 1.688 64.942 63.200 0.090 0.000 1.034 201 S HN 0.785 nan 8.310 nan 0.000 0.483 202 T N 2.035 116.620 114.554 0.051 0.000 2.788 202 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 202 T C 0.363 175.088 174.700 0.042 0.000 1.044 202 T CA 1.355 63.478 62.100 0.039 0.000 1.139 202 T CB -0.056 68.834 68.868 0.037 0.000 0.867 202 T HN 0.550 nan 8.240 nan 0.000 0.454 203 E N -0.004 120.229 120.200 0.054 0.000 2.248 203 E HA 0.571 4.920 4.350 -0.002 0.000 0.267 203 E C -1.180 175.461 176.600 0.068 0.000 0.877 203 E CA -0.464 55.973 56.400 0.062 0.000 0.759 203 E CB 2.298 32.035 29.700 0.062 0.000 1.182 203 E HN 0.214 nan 8.360 nan 0.000 0.418 204 I N 2.734 123.346 120.570 0.070 0.000 2.439 204 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 204 I C -0.297 175.851 176.117 0.052 0.000 1.021 204 I CA -0.659 60.668 61.300 0.044 0.000 1.091 204 I CB 1.731 39.703 38.000 -0.048 0.000 1.242 204 I HN 0.194 nan 8.210 nan 0.000 0.439 205 K N 5.733 126.161 120.400 0.047 0.000 2.276 205 K HA 0.444 4.762 4.320 -0.002 0.000 0.283 205 K C -1.174 175.368 176.600 -0.096 0.000 1.044 205 K CA -0.597 55.701 56.287 0.018 0.000 0.944 205 K CB 0.816 33.327 32.500 0.019 0.000 1.012 205 K HN 0.346 nan 8.250 nan 0.000 0.472 206 L N 4.905 126.056 121.223 -0.121 0.000 2.262 206 L HA 0.282 4.621 4.340 -0.002 0.000 0.288 206 L C -0.017 176.684 176.870 -0.282 0.000 1.035 206 L CA -0.160 54.530 54.840 -0.250 0.000 0.820 206 L CB 0.849 42.714 42.059 -0.323 0.000 1.204 206 L HN 0.611 nan 8.230 nan 0.000 0.424 207 N N 1.753 120.081 118.700 -0.619 0.000 2.493 207 N HA 0.393 5.132 4.740 -0.002 0.000 0.275 207 N C -0.673 174.493 175.510 -0.573 0.000 1.186 207 N CA -0.456 52.166 53.050 -0.713 0.000 0.978 207 N CB 2.212 39.921 38.487 -1.296 0.000 1.184 207 N HN 0.146 nan 8.380 nan 0.000 0.487 208 V N 1.781 121.541 119.914 -0.256 0.000 2.509 208 V HA 0.156 4.275 4.120 -0.002 0.000 0.284 208 V C 1.153 177.240 176.094 -0.012 0.000 1.047 208 V CA -0.271 61.971 62.300 -0.096 0.000 0.952 208 V CB 1.614 33.444 31.823 0.011 0.000 0.988 208 V HN 0.476 nan 8.190 nan 0.000 0.469 209 V N 2.771 122.664 119.914 -0.036 0.000 2.840 209 V HA 0.157 4.276 4.120 -0.002 0.000 0.234 209 V C 0.957 176.791 176.094 -0.433 0.000 1.159 209 V CA 1.273 63.574 62.300 0.001 0.000 1.194 209 V CB 0.673 32.623 31.823 0.212 0.000 0.971 209 V HN 0.964 nan 8.190 nan 0.000 0.494 210 T N -1.799 112.464 114.554 -0.486 0.000 2.604 210 T HA 0.240 4.589 4.350 -0.002 0.000 0.267 210 T C 0.520 174.934 174.700 -0.476 0.000 0.923 210 T CA 0.347 61.975 62.100 -0.787 0.000 1.077 210 T CB 1.172 69.903 68.868 -0.227 0.000 1.392 210 T HN 0.278 nan 8.240 nan 0.000 0.531 211 D N 0.122 120.448 120.400 -0.123 0.000 2.312 211 D HA 0.054 4.693 4.640 -0.002 0.000 0.211 211 D C 1.456 177.869 176.300 0.189 0.000 0.964 211 D CA 0.661 54.700 54.000 0.064 0.000 0.877 211 D CB -0.332 40.545 40.800 0.127 0.000 0.924 211 D HN 0.367 nan 8.370 nan 0.000 0.515 212 S N -0.866 114.938 115.700 0.172 0.000 2.632 212 S HA 0.317 4.785 4.470 -0.002 0.000 0.237 212 S C 0.611 175.324 174.600 0.189 0.000 1.037 212 S CA -0.510 57.827 58.200 0.228 0.000 1.009 212 S CB 1.067 64.374 63.200 0.179 0.000 0.974 212 S HN 0.159 nan 8.310 nan 0.000 0.544 213 I N 2.518 123.177 120.570 0.149 0.000 2.433 213 I HA 0.536 4.705 4.170 -0.002 0.000 0.292 213 I C -0.360 175.834 176.117 0.127 0.000 1.001 213 I CA -0.909 60.492 61.300 0.169 0.000 1.119 213 I CB 1.920 40.050 38.000 0.217 0.000 1.289 213 I HN -0.045 nan 8.210 nan 0.000 0.438 214 V N 3.245 123.227 119.914 0.112 0.000 3.164 214 V HA 0.758 4.877 4.120 -0.002 0.000 0.313 214 V C -1.077 174.974 176.094 -0.071 0.000 1.188 214 V CA -0.783 61.514 62.300 -0.006 0.000 1.058 214 V CB 2.088 33.910 31.823 -0.002 0.000 1.110 214 V HN 0.667 nan 8.190 nan 0.000 0.453 215 F N 0.175 119.933 119.950 -0.320 0.000 2.613 215 F HA 0.950 5.476 4.527 -0.002 0.000 0.310 215 F C -1.089 174.419 175.800 -0.487 0.000 1.085 215 F CA -1.372 56.250 58.000 -0.629 0.000 0.945 215 F CB 1.504 39.812 39.000 -1.153 0.000 1.298 215 F HN 0.812 nan 8.300 nan 0.000 0.455 216 F N -0.104 119.591 119.950 -0.426 0.000 2.679 216 F HA 0.833 5.359 4.527 -0.002 0.000 0.341 216 F C -2.064 173.480 175.800 -0.426 0.000 1.095 216 F CA -2.146 55.577 58.000 -0.462 0.000 1.004 216 F CB 0.984 39.807 39.000 -0.295 0.000 1.388 216 F HN 0.431 nan 8.300 nan 0.000 0.505 217 Y N 1.296 121.583 120.300 -0.022 0.000 2.341 217 Y HA 0.697 5.245 4.550 -0.002 0.000 0.337 217 Y C 0.555 176.389 175.900 -0.111 0.000 1.014 217 Y CA -1.133 56.867 58.100 -0.166 0.000 1.111 217 Y CB 1.214 39.615 38.460 -0.099 0.000 1.194 217 Y HN 0.969 nan 8.280 nan 0.000 0.462 218 A N 1.469 124.228 122.820 -0.101 0.000 2.327 218 A HA 0.508 4.826 4.320 -0.002 0.000 0.255 218 A C 1.219 178.626 177.584 -0.296 0.000 1.099 218 A CA 0.057 51.983 52.037 -0.185 0.000 0.801 218 A CB -0.686 17.939 19.000 -0.625 0.000 1.062 218 A HN 1.582 nan 8.150 nan 0.000 0.496 219 G N -0.621 107.997 108.800 -0.303 0.000 2.273 219 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.280 219 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.280 219 G C 0.368 174.841 174.900 -0.712 0.000 1.047 219 G CA 0.886 45.688 45.100 -0.495 0.000 0.869 219 G HN 1.440 nan 8.290 nan 0.000 0.502 220 Q N -3.309 116.211 119.800 -0.467 0.000 2.416 220 Q HA -0.225 4.114 4.340 -0.002 0.000 0.235 220 Q C 1.174 176.790 176.000 -0.639 0.000 0.773 220 Q CA 1.631 57.208 55.803 -0.377 0.000 1.286 220 Q CB -0.548 27.971 28.738 -0.364 0.000 1.556 220 Q HN 0.705 nan 8.270 nan 0.000 0.650 221 R N 1.290 121.339 120.500 -0.752 0.000 2.694 221 R HA 0.389 4.727 4.340 -0.002 0.000 0.268 221 R C 0.724 176.743 176.300 -0.469 0.000 1.061 221 R CA 1.193 56.623 56.100 -1.116 0.000 1.133 221 R CB 0.638 30.485 30.300 -0.756 0.000 1.020 221 R HN 0.349 nan 8.270 nan 0.000 0.475 222 T N -3.192 111.150 114.554 -0.354 0.000 2.696 222 T HA 0.200 4.549 4.350 -0.002 0.000 0.291 222 T C 0.780 175.478 174.700 -0.004 0.000 1.095 222 T CA -0.537 61.609 62.100 0.076 0.000 1.026 222 T CB 0.974 69.948 68.868 0.176 0.000 1.390 222 T HN 0.635 nan 8.240 nan 0.000 0.513 223 E N 0.107 120.380 120.200 0.121 0.000 2.267 223 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 223 E C 0.490 177.045 176.600 -0.075 0.000 0.998 223 E CA 1.496 57.913 56.400 0.027 0.000 0.830 223 E CB -0.390 29.315 29.700 0.009 0.000 0.751 223 E HN 0.559 nan 8.360 nan 0.000 0.491 224 D N -0.404 119.990 120.400 -0.011 0.000 2.339 224 D HA 0.030 4.669 4.640 -0.002 0.000 0.217 224 D C -0.664 175.558 176.300 -0.130 0.000 1.050 224 D CA 0.296 54.239 54.000 -0.095 0.000 0.856 224 D CB 0.007 40.757 40.800 -0.084 0.000 0.922 224 D HN 0.204 nan 8.370 nan 0.000 0.518 225 Y N 1.405 121.569 120.300 -0.226 0.000 2.320 225 Y HA 0.085 4.634 4.550 -0.002 0.000 0.334 225 Y C 1.642 177.406 175.900 -0.226 0.000 1.055 225 Y CA -0.787 57.179 58.100 -0.222 0.000 1.143 225 Y CB 1.416 39.720 38.460 -0.260 0.000 1.193 225 Y HN -0.223 nan 8.280 nan 0.000 0.477 226 E N 1.969 122.119 120.200 -0.084 0.000 2.085 226 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 226 E C 0.659 177.221 176.600 -0.062 0.000 0.994 226 E CA 1.866 58.206 56.400 -0.099 0.000 0.801 226 E CB 0.080 29.718 29.700 -0.105 0.000 0.743 226 E HN 0.915 nan 8.360 nan 0.000 0.453 227 D N -0.320 120.076 120.400 -0.007 0.000 2.336 227 D HA -0.079 4.560 4.640 -0.002 0.000 0.228 227 D C 1.684 178.002 176.300 0.029 0.000 1.120 227 D CA 0.011 54.023 54.000 0.021 0.000 0.839 227 D CB -0.581 40.271 40.800 0.086 0.000 0.932 227 D HN 0.290 nan 8.370 nan 0.000 0.509 228 R N 0.869 121.294 120.500 -0.126 0.000 2.105 228 R HA -0.133 4.206 4.340 -0.002 0.000 0.239 228 R C 1.831 178.000 176.300 -0.218 0.000 1.135 228 R CA 1.141 57.004 56.100 -0.394 0.000 0.967 228 R CB -0.951 28.777 30.300 -0.953 0.000 0.861 228 R HN 0.207 nan 8.270 nan 0.000 0.442 229 I N 2.199 122.701 120.570 -0.113 0.000 2.335 229 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 229 I C 1.399 177.456 176.117 -0.100 0.000 1.129 229 I CA 1.131 62.396 61.300 -0.058 0.000 1.402 229 I CB -0.534 37.432 38.000 -0.057 0.000 1.069 229 I HN 0.268 nan 8.210 nan 0.000 0.424 230 N N 0.202 118.818 118.700 -0.139 0.000 2.443 230 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 230 N C 0.946 176.114 175.510 -0.569 0.000 1.037 230 N CA 1.331 54.193 53.050 -0.313 0.000 0.896 230 N CB -0.162 38.058 38.487 -0.446 0.000 0.959 230 N HN 0.467 nan 8.380 nan 0.000 0.442 231 Y N 0.421 120.688 120.300 -0.056 0.000 2.584 231 Y HA 0.283 4.832 4.550 -0.002 0.000 0.254 231 Y C 0.205 176.004 175.900 -0.168 0.000 1.177 231 Y CA -0.503 57.543 58.100 -0.091 0.000 1.216 231 Y CB 0.254 38.636 38.460 -0.130 0.000 1.172 231 Y HN -0.259 nan 8.280 nan 0.000 0.529 232 K N 1.285 121.585 120.400 -0.168 0.000 2.447 232 K HA 0.284 4.603 4.320 -0.002 0.000 0.281 232 K C -0.682 175.455 176.600 -0.773 0.000 1.031 232 K CA 0.013 55.990 56.287 -0.516 0.000 1.019 232 K CB 0.851 32.879 32.500 -0.786 0.000 0.918 232 K HN -0.134 nan 8.250 nan 0.000 0.476 233 V N 5.447 124.732 119.914 -1.049 0.000 2.444 233 V HA 0.319 4.438 4.120 -0.002 0.000 0.294 233 V C -0.672 174.739 176.094 -1.137 0.000 1.022 233 V CA -0.843 60.756 62.300 -1.168 0.000 0.850 233 V CB 0.677 31.680 31.823 -1.367 0.000 0.992 233 V HN 0.505 nan 8.190 nan 0.000 0.426 234 F N 4.947 124.265 119.950 -1.054 0.000 2.385 234 F HA 0.659 5.185 4.527 -0.002 0.000 0.336 234 F C 0.148 175.391 175.800 -0.928 0.000 1.100 234 F CA -0.522 56.810 58.000 -1.113 0.000 1.116 234 F CB 1.180 38.950 39.000 -2.051 0.000 1.166 234 F HN 0.184 nan 8.300 nan 0.000 0.511 235 L N 2.586 123.565 121.223 -0.407 0.000 2.385 235 L HA 0.477 4.816 4.340 -0.002 0.000 0.273 235 L C -0.758 175.990 176.870 -0.204 0.000 0.990 235 L CA -0.705 53.960 54.840 -0.291 0.000 0.821 235 L CB 2.142 44.019 42.059 -0.303 0.000 1.279 235 L HN 0.568 nan 8.230 nan 0.000 0.412 236 Q N 2.438 122.170 119.800 -0.114 0.000 2.331 236 Q HA 0.481 4.820 4.340 -0.002 0.000 0.267 236 Q C -1.647 174.175 176.000 -0.295 0.000 1.006 236 Q CA -0.645 55.152 55.803 -0.011 0.000 0.818 236 Q CB 1.531 30.429 28.738 0.267 0.000 1.276 236 Q HN 0.446 nan 8.270 nan 0.000 0.450 237 F N 2.884 122.625 119.950 -0.349 0.000 2.368 237 F HA 0.211 4.737 4.527 -0.002 0.000 0.362 237 F C 0.988 176.694 175.800 -0.158 0.000 1.137 237 F CA -0.335 57.315 58.000 -0.584 0.000 1.161 237 F CB 1.055 39.038 39.000 -1.695 0.000 1.265 237 F HN 0.439 nan 8.300 nan 0.000 0.530 238 T N -0.792 113.894 114.554 0.221 0.000 2.816 238 T HA 0.428 4.777 4.350 -0.002 0.000 0.282 238 T C 1.201 176.084 174.700 0.304 0.000 0.993 238 T CA -0.348 61.889 62.100 0.228 0.000 0.994 238 T CB 1.649 70.631 68.868 0.191 0.000 1.025 238 T HN 0.623 nan 8.240 nan 0.000 0.529 239 G N 0.197 109.136 108.800 0.230 0.000 3.284 239 G HA2 0.226 4.184 3.960 -0.002 0.000 0.236 239 G HA3 0.226 4.184 3.960 -0.002 0.000 0.236 239 G C -0.287 174.822 174.900 0.349 0.000 1.158 239 G CA -0.407 44.824 45.100 0.218 0.000 0.774 239 G HN 0.717 nan 8.290 nan 0.000 0.545 240 D N 1.080 121.684 120.400 0.339 0.000 2.232 240 D HA 0.269 4.908 4.640 -0.002 0.000 0.242 240 D C 0.236 176.630 176.300 0.156 0.000 1.093 240 D CA -0.067 54.072 54.000 0.232 0.000 0.845 240 D CB 1.634 42.512 40.800 0.130 0.000 1.124 240 D HN 0.039 nan 8.370 nan 0.000 0.467 241 K N 0.951 121.309 120.400 -0.070 0.000 2.382 241 K HA 0.106 4.424 4.320 -0.002 0.000 0.275 241 K C 1.153 177.637 176.600 -0.193 0.000 1.009 241 K CA -0.528 55.524 56.287 -0.392 0.000 0.970 241 K CB 1.335 33.616 32.500 -0.366 0.000 0.934 241 K HN 0.114 nan 8.250 nan 0.000 0.479 242 V N 0.957 120.744 119.914 -0.212 0.000 2.307 242 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 242 V C 0.673 176.714 176.094 -0.088 0.000 1.045 242 V CA 1.579 63.816 62.300 -0.105 0.000 1.024 242 V CB -0.297 31.473 31.823 -0.089 0.000 0.651 242 V HN 0.842 nan 8.190 nan 0.000 0.449 243 D N -1.469 118.861 120.400 -0.118 0.000 2.788 243 D HA 0.198 4.837 4.640 -0.002 0.000 0.247 243 D C 1.041 177.281 176.300 -0.101 0.000 1.236 243 D CA 0.440 54.389 54.000 -0.084 0.000 0.898 243 D CB 2.087 42.847 40.800 -0.067 0.000 1.401 243 D HN 0.139 nan 8.370 nan 0.000 0.549 244 S N 3.547 119.204 115.700 -0.071 0.000 2.420 244 S HA -0.211 4.258 4.470 -0.002 0.000 0.237 244 S C 1.346 175.912 174.600 -0.055 0.000 1.023 244 S CA 0.923 59.086 58.200 -0.061 0.000 0.991 244 S CB -0.129 63.052 63.200 -0.031 0.000 0.792 244 S HN 0.536 nan 8.310 nan 0.000 0.488 245 K N 0.705 121.076 120.400 -0.049 0.000 2.418 245 K HA 0.199 4.517 4.320 -0.002 0.000 0.195 245 K C 0.555 177.128 176.600 -0.046 0.000 1.035 245 K CA 0.509 56.773 56.287 -0.037 0.000 1.003 245 K CB 0.136 32.620 32.500 -0.028 0.000 0.793 245 K HN 0.420 nan 8.250 nan 0.000 0.494 246 K N 0.362 120.716 120.400 -0.076 0.000 2.331 246 K HA 0.097 4.416 4.320 -0.002 0.000 0.238 246 K C -0.640 175.880 176.600 -0.135 0.000 1.058 246 K CA -0.615 55.623 56.287 -0.082 0.000 0.871 246 K CB 1.156 33.610 32.500 -0.077 0.000 1.292 246 K HN -0.091 nan 8.250 nan 0.000 0.470 247 D N 0.758 121.090 120.400 -0.114 0.000 2.559 247 D HA 0.146 4.785 4.640 -0.002 0.000 0.234 247 D C -0.425 175.752 176.300 -0.206 0.000 1.226 247 D CA -0.297 53.620 54.000 -0.139 0.000 0.830 247 D CB -0.145 40.678 40.800 0.038 0.000 1.028 247 D HN 0.054 nan 8.370 nan 0.000 0.492 248 L N 0.792 121.854 121.223 -0.269 0.000 2.371 248 L HA 0.313 4.652 4.340 -0.002 0.000 0.272 248 L C -0.485 176.094 176.870 -0.486 0.000 1.124 248 L CA -0.293 54.411 54.840 -0.226 0.000 0.816 248 L CB 0.452 42.440 42.059 -0.118 0.000 1.129 248 L HN 0.010 nan 8.230 nan 0.000 0.448 249 Y N 1.793 121.915 120.300 -0.296 0.000 2.468 249 Y HA 0.457 5.006 4.550 -0.002 0.000 0.342 249 Y C 0.390 176.234 175.900 -0.095 0.000 1.021 249 Y CA -0.865 57.051 58.100 -0.307 0.000 1.079 249 Y CB 1.518 39.553 38.460 -0.708 0.000 1.226 249 Y HN 0.482 nan 8.280 nan 0.000 0.460 253 I N 2.607 123.373 120.570 0.327 0.000 2.619 253 I HA 0.713 4.882 4.170 -0.002 0.000 0.292 253 I C -1.952 174.364 176.117 0.331 0.000 1.100 253 I CA -0.243 61.194 61.300 0.230 0.000 1.043 253 I CB 1.178 39.295 38.000 0.196 0.000 1.239 253 I HN 0.815 nan 8.210 nan 0.000 0.420 254 W N 6.099 127.219 121.300 -0.300 0.000 2.937 254 W HA 0.850 5.509 4.660 -0.002 0.000 0.360 254 W C -2.028 173.996 176.519 -0.824 0.000 1.215 254 W CA -0.784 56.236 57.345 -0.542 0.000 1.183 254 W CB 0.546 29.847 29.460 -0.265 0.000 1.458 254 W HN 0.605 nan 8.180 nan 0.000 0.574 255 A N 0.291 122.689 122.820 -0.703 0.000 2.413 255 A HA 0.622 4.941 4.320 -0.002 0.000 0.307 255 A C -0.009 177.538 177.584 -0.062 0.000 1.087 255 A CA -0.571 51.166 52.037 -0.500 0.000 0.750 255 A CB 2.021 20.654 19.000 -0.613 0.000 1.296 255 A HN 0.831 nan 8.150 nan 0.000 0.423 256 E N 0.168 120.378 120.200 0.017 0.000 2.307 256 E HA -0.033 4.316 4.350 -0.002 0.000 0.195 256 E C -0.052 176.543 176.600 -0.008 0.000 0.975 256 E CA -0.049 56.369 56.400 0.030 0.000 0.878 256 E CB 0.202 29.929 29.700 0.044 0.000 0.845 256 E HN 0.623 nan 8.360 nan 0.000 0.488 257 N N 2.189 120.868 118.700 -0.034 0.000 2.399 257 N HA -0.083 4.656 4.740 -0.002 0.000 0.259 257 N C 0.746 176.239 175.510 -0.029 0.000 1.160 257 N CA 0.245 53.270 53.050 -0.041 0.000 0.946 257 N CB 0.769 39.216 38.487 -0.066 0.000 1.156 257 N HN -0.009 nan 8.380 nan 0.000 0.489 258 E N 3.878 124.057 120.200 -0.035 0.000 2.118 258 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 258 E C 0.499 177.059 176.600 -0.067 0.000 0.992 258 E CA 1.298 57.680 56.400 -0.031 0.000 0.804 258 E CB 0.232 29.908 29.700 -0.041 0.000 0.741 258 E HN 0.614 nan 8.360 nan 0.000 0.458 259 K N 0.228 120.533 120.400 -0.157 0.000 2.280 259 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 259 K C 2.254 178.712 176.600 -0.237 0.000 1.047 259 K CA 0.418 56.486 56.287 -0.366 0.000 0.942 259 K CB -0.071 31.954 32.500 -0.792 0.000 0.739 259 K HN 0.216 nan 8.250 nan 0.000 0.457 260 L N 0.999 122.225 121.223 0.005 0.000 2.275 260 L HA -0.120 4.219 4.340 -0.002 0.000 0.215 260 L C 0.284 177.310 176.870 0.260 0.000 1.119 260 L CA 0.905 55.880 54.840 0.225 0.000 0.790 260 L CB -0.249 41.949 42.059 0.231 0.000 0.919 260 L HN 0.230 nan 8.230 nan 0.000 0.443 261 K N -0.279 120.209 120.400 0.147 0.000 3.077 261 K HA -0.257 4.062 4.320 -0.002 0.000 0.264 261 K C 0.026 176.757 176.600 0.218 0.000 1.008 261 K CA 0.233 56.600 56.287 0.133 0.000 0.740 261 K CB -1.984 30.561 32.500 0.075 0.000 1.273 261 K HN 0.128 nan 8.250 nan 0.000 0.477 262 F N 1.851 121.871 119.950 0.115 0.000 2.578 262 F HA 0.094 4.620 4.527 -0.002 0.000 0.381 262 F C 0.472 176.313 175.800 0.069 0.000 1.069 262 F CA 0.118 58.196 58.000 0.130 0.000 1.231 262 F CB 0.361 39.374 39.000 0.023 0.000 1.086 262 F HN 0.158 nan 8.300 nan 0.000 0.564 263 N N 4.195 122.636 118.700 -0.432 0.000 2.558 263 N HA 0.142 4.881 4.740 -0.002 0.000 0.285 263 N C -1.582 173.489 175.510 -0.731 0.000 1.112 263 N CA -0.393 52.401 53.050 -0.427 0.000 0.857 263 N CB 1.622 39.941 38.487 -0.279 0.000 1.376 263 N HN 0.495 nan 8.380 nan 0.000 0.526 264 S N 2.952 118.299 115.700 -0.588 0.000 2.525 264 S HA 0.348 4.817 4.470 -0.002 0.000 0.278 264 S C 0.026 174.398 174.600 -0.378 0.000 1.234 264 S CA -0.246 57.731 58.200 -0.372 0.000 1.058 264 S CB 0.344 63.538 63.200 -0.010 0.000 0.983 264 S HN 0.518 nan 8.310 nan 0.000 0.495 265 Y N 2.500 122.835 120.300 0.058 0.000 2.449 265 Y HA 0.303 4.852 4.550 -0.002 0.000 0.254 265 Y C 0.972 176.908 175.900 0.061 0.000 1.140 265 Y CA -0.096 58.034 58.100 0.049 0.000 1.272 265 Y CB 0.297 38.776 38.460 0.031 0.000 1.114 265 Y HN 0.695 nan 8.280 nan 0.000 0.525 266 S N -2.014 113.797 115.700 0.185 0.000 2.542 266 S HA 0.248 4.717 4.470 -0.002 0.000 0.276 266 S C -0.702 173.981 174.600 0.139 0.000 1.148 266 S CA -0.985 57.303 58.200 0.147 0.000 0.886 266 S CB 1.486 64.768 63.200 0.137 0.000 1.109 266 S HN -0.041 nan 8.310 nan 0.000 0.458 267 T N 3.425 118.048 114.554 0.114 0.000 2.799 267 T HA 0.480 4.829 4.350 -0.002 0.000 0.296 267 T C -2.400 172.365 174.700 0.107 0.000 0.947 267 T CA -0.927 61.240 62.100 0.112 0.000 1.141 267 T CB -0.359 68.562 68.868 0.089 0.000 0.891 267 T HN 0.482 nan 8.240 nan 0.000 0.533 268 P HA 0.289 nan 4.420 nan 0.000 0.272 268 P C -0.521 176.840 177.300 0.102 0.000 1.240 268 P CA -0.345 62.813 63.100 0.097 0.000 0.791 268 P CB 0.475 32.217 31.700 0.069 0.000 0.978 269 T N -1.775 112.855 114.554 0.126 0.000 2.916 269 T HA 0.769 5.118 4.350 -0.002 0.000 0.292 269 T C -1.172 173.701 174.700 0.288 0.000 1.064 269 T CA -0.666 61.536 62.100 0.171 0.000 1.011 269 T CB 1.213 70.139 68.868 0.097 0.000 1.152 269 T HN 0.510 nan 8.240 nan 0.000 0.510 270 Y N -1.376 119.017 120.300 0.155 0.000 2.597 270 Y HA 0.836 5.385 4.550 -0.002 0.000 0.340 270 Y C -1.399 174.670 175.900 0.282 0.000 1.097 270 Y CA -1.420 56.818 58.100 0.229 0.000 1.037 270 Y CB 1.566 40.222 38.460 0.327 0.000 1.305 270 Y HN 0.797 nan 8.280 nan 0.000 0.463 271 K N 1.960 122.549 120.400 0.314 0.000 2.422 271 K HA 0.749 5.068 4.320 -0.002 0.000 0.251 271 K C -1.837 174.965 176.600 0.335 0.000 0.933 271 K CA -1.159 55.260 56.287 0.220 0.000 0.798 271 K CB 3.125 35.718 32.500 0.155 0.000 1.238 271 K HN 0.569 nan 8.250 nan 0.000 0.428 272 V N 1.873 121.956 119.914 0.282 0.000 2.588 272 V HA 0.494 4.612 4.120 -0.002 0.000 0.304 272 V C -0.689 175.522 176.094 0.195 0.000 1.042 272 V CA -0.624 61.838 62.300 0.270 0.000 0.877 272 V CB 1.609 33.602 31.823 0.284 0.000 0.996 272 V HN 0.990 nan 8.190 nan 0.000 0.425 273 S N 2.883 118.699 115.700 0.194 0.000 2.579 273 S HA 0.881 5.350 4.470 -0.002 0.000 0.272 273 S C -0.885 173.809 174.600 0.158 0.000 1.141 273 S CA -0.753 57.556 58.200 0.181 0.000 0.843 273 S CB 2.285 65.611 63.200 0.209 0.000 1.122 273 S HN 0.558 nan 8.310 nan 0.000 0.468 274 S N 0.605 116.369 115.700 0.106 0.000 2.564 274 S HA 0.810 5.279 4.470 -0.002 0.000 0.274 274 S C -1.210 173.432 174.600 0.069 0.000 1.124 274 S CA -0.873 57.336 58.200 0.015 0.000 0.869 274 S CB 1.818 64.994 63.200 -0.040 0.000 1.105 274 S HN 0.944 nan 8.310 nan 0.000 0.472 278 A N 1.492 124.321 122.820 0.016 0.000 1.933 278 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 278 A C 1.766 179.337 177.584 -0.022 0.000 1.175 278 A CA 2.654 54.690 52.037 -0.003 0.000 0.628 278 A CB -0.595 18.407 19.000 0.003 0.000 0.814 278 A HN 0.685 nan 8.150 nan 0.000 0.444 279 T N -3.385 111.148 114.554 -0.035 0.000 3.056 279 T HA 0.198 4.547 4.350 -0.002 0.000 0.243 279 T C 0.758 175.409 174.700 -0.082 0.000 0.995 279 T CA 0.194 62.271 62.100 -0.038 0.000 1.091 279 T CB -0.141 68.716 68.868 -0.020 0.000 0.990 279 T HN 0.275 nan 8.240 nan 0.000 0.464 280 K N 3.400 123.694 120.400 -0.177 0.000 2.184 280 K HA 0.278 4.597 4.320 -0.002 0.000 0.259 280 K C 1.009 177.283 176.600 -0.542 0.000 1.119 280 K CA 0.008 56.038 56.287 -0.428 0.000 0.991 280 K CB 0.683 32.825 32.500 -0.598 0.000 1.522 280 K HN 0.458 nan 8.250 nan 0.000 0.405 281 T N -1.650 112.736 114.554 -0.280 0.000 3.113 281 T HA -0.141 4.208 4.350 -0.002 0.000 0.263 281 T C 1.478 176.096 174.700 -0.136 0.000 1.143 281 T CA 0.577 62.582 62.100 -0.159 0.000 1.090 281 T CB -0.411 68.433 68.868 -0.040 0.000 0.922 281 T HN 0.607 nan 8.240 nan 0.000 0.521 282 Y N -0.148 120.127 120.300 -0.042 0.000 2.500 282 Y HA 0.592 5.141 4.550 -0.002 0.000 0.270 282 Y C 0.585 176.435 175.900 -0.085 0.000 1.134 282 Y CA -1.510 56.560 58.100 -0.049 0.000 1.293 282 Y CB -0.325 38.114 38.460 -0.035 0.000 1.063 282 Y HN 0.164 nan 8.280 nan 0.000 0.534 283 L N 2.817 123.684 121.223 -0.593 0.000 2.265 283 L HA 0.363 4.702 4.340 -0.002 0.000 0.288 283 L C -0.215 176.393 176.870 -0.437 0.000 1.058 283 L CA -0.869 53.693 54.840 -0.465 0.000 0.809 283 L CB 0.811 42.491 42.059 -0.632 0.000 1.179 283 L HN 0.165 nan 8.230 nan 0.000 0.429 284 K N 3.994 124.176 120.400 -0.363 0.000 2.183 284 K HA 0.356 4.675 4.320 -0.002 0.000 0.274 284 K C -1.040 175.241 176.600 -0.532 0.000 1.009 284 K CA -0.533 55.541 56.287 -0.354 0.000 0.888 284 K CB 0.514 32.890 32.500 -0.206 0.000 1.078 284 K HN 0.614 nan 8.250 nan 0.000 0.459 285 H N 2.483 121.381 119.070 -0.287 0.000 2.519 285 H HA 0.215 4.770 4.556 -0.002 0.000 0.316 285 H C -0.668 174.233 175.328 -0.712 0.000 1.065 285 H CA -0.403 55.343 56.048 -0.504 0.000 1.264 285 H CB 1.678 31.168 29.762 -0.452 0.000 1.413 285 H HN 0.524 nan 8.280 nan 0.000 0.465 286 T N 4.803 118.972 114.554 -0.641 0.000 2.792 286 T HA 0.353 4.701 4.350 -0.002 0.000 0.280 286 T C -0.604 173.728 174.700 -0.613 0.000 0.990 286 T CA -0.595 61.182 62.100 -0.539 0.000 0.960 286 T CB 0.295 68.953 68.868 -0.351 0.000 0.939 286 T HN 0.304 nan 8.240 nan 0.000 0.439 287 Y N 2.442 122.704 120.300 -0.063 0.000 2.364 287 Y HA 0.665 5.214 4.550 -0.002 0.000 0.340 287 Y C 0.112 176.014 175.900 0.004 0.000 0.975 287 Y CA -1.383 56.681 58.100 -0.060 0.000 1.089 287 Y CB 1.037 39.479 38.460 -0.030 0.000 1.192 287 Y HN 0.455 nan 8.280 nan 0.000 0.454 288 I N 3.862 124.518 120.570 0.143 0.000 2.418 288 I HA 0.508 4.676 4.170 -0.002 0.000 0.287 288 I C -1.157 175.130 176.117 0.284 0.000 1.008 288 I CA -0.969 60.486 61.300 0.258 0.000 1.104 288 I CB 1.739 39.918 38.000 0.299 0.000 1.264 288 I HN 0.264 nan 8.210 nan 0.000 0.438 289 V N 7.233 127.344 119.914 0.328 0.000 2.444 289 V HA 0.479 4.598 4.120 -0.002 0.000 0.294 289 V C -0.089 176.200 176.094 0.325 0.000 1.022 289 V CA -0.463 61.998 62.300 0.268 0.000 0.850 289 V CB 1.974 33.894 31.823 0.162 0.000 0.992 289 V HN 0.484 nan 8.190 nan 0.000 0.426 290 I N 3.655 124.402 120.570 0.294 0.000 2.359 290 I HA 0.599 4.767 4.170 -0.002 0.000 0.294 290 I C 0.331 176.536 176.117 0.147 0.000 0.987 290 I CA 0.298 61.740 61.300 0.236 0.000 1.225 290 I CB 1.767 39.862 38.000 0.158 0.000 1.366 290 I HN 0.596 nan 8.210 nan 0.000 0.466 291 S N 2.943 118.722 115.700 0.132 0.000 2.704 291 S HA 0.395 4.864 4.470 -0.002 0.000 0.296 291 S C -0.573 174.081 174.600 0.089 0.000 1.138 291 S CA -0.573 57.683 58.200 0.093 0.000 0.875 291 S CB 1.600 64.850 63.200 0.082 0.000 1.151 291 S HN 0.757 nan 8.310 nan 0.000 0.500 292 D N 0.366 120.811 120.400 0.076 0.000 2.835 292 D HA -0.136 4.502 4.640 -0.002 0.000 0.230 292 D C -0.633 175.737 176.300 0.117 0.000 1.130 292 D CA 0.642 54.693 54.000 0.086 0.000 0.738 292 D CB -1.443 39.407 40.800 0.083 0.000 1.090 292 D HN 0.413 nan 8.370 nan 0.000 0.433 293 I N 0.722 121.365 120.570 0.122 0.000 2.395 293 I HA 0.236 4.405 4.170 -0.002 0.000 0.289 293 I C 0.452 176.672 176.117 0.171 0.000 1.023 293 I CA 0.170 61.588 61.300 0.196 0.000 1.350 293 I CB 1.140 39.261 38.000 0.203 0.000 1.409 293 I HN -0.164 nan 8.210 nan 0.000 0.507 294 D N 7.893 128.442 120.400 0.247 0.000 2.333 294 D HA 0.301 4.940 4.640 -0.002 0.000 0.225 294 D C -1.535 174.932 176.300 0.279 0.000 1.345 294 D CA -0.257 53.853 54.000 0.184 0.000 0.971 294 D CB 0.825 41.739 40.800 0.190 0.000 1.451 294 D HN 0.268 nan 8.370 nan 0.000 0.561 295 F N 0.254 120.268 119.950 0.107 0.000 2.619 295 F HA 0.632 5.158 4.527 -0.001 0.000 0.308 295 F C -0.751 175.084 175.800 0.059 0.000 1.097 295 F CA -0.990 56.948 58.000 -0.104 0.000 0.953 295 F CB 1.153 39.853 39.000 -0.499 0.000 1.287 295 F HN -0.198 nan 8.300 nan 0.000 0.446 296 D N 2.575 123.073 120.400 0.164 0.000 2.283 296 D HA 0.562 5.201 4.640 -0.002 0.000 0.248 296 D C -0.688 175.857 176.300 0.407 0.000 1.072 296 D CA 0.347 54.481 54.000 0.224 0.000 0.929 296 D CB 1.747 42.647 40.800 0.166 0.000 1.182 296 D HN 0.610 nan 8.370 nan 0.000 0.433 297 F N -1.240 118.888 119.950 0.297 0.000 2.713 297 F HA 0.562 5.088 4.527 -0.002 0.000 0.311 297 F C -1.562 174.445 175.800 0.344 0.000 1.141 297 F CA -1.297 56.922 58.000 0.366 0.000 0.939 297 F CB 0.695 40.029 39.000 0.558 0.000 1.325 297 F HN 0.129 nan 8.300 nan 0.000 0.453 298 V N -0.167 119.906 119.914 0.266 0.000 2.628 298 V HA 0.592 4.711 4.120 -0.002 0.000 0.306 298 V C -1.307 175.080 176.094 0.487 0.000 1.045 298 V CA -0.454 61.922 62.300 0.127 0.000 0.905 298 V CB 1.596 33.484 31.823 0.107 0.000 0.997 298 V HN 0.937 nan 8.190 nan 0.000 0.436 299 D N 3.507 124.103 120.400 0.326 0.000 2.428 299 D HA 0.272 4.911 4.640 -0.002 0.000 0.221 299 D C -0.010 176.463 176.300 0.289 0.000 1.123 299 D CA -0.432 53.842 54.000 0.458 0.000 0.869 299 D CB 0.981 41.999 40.800 0.363 0.000 1.032 299 D HN 0.810 nan 8.370 nan 0.000 0.506 300 Y N 1.332 121.792 120.300 0.266 0.000 2.555 300 Y HA 0.264 4.813 4.550 -0.002 0.000 0.259 300 Y C 1.139 177.123 175.900 0.140 0.000 1.179 300 Y CA 0.053 58.225 58.100 0.120 0.000 1.230 300 Y CB 0.103 38.604 38.460 0.068 0.000 1.146 300 Y HN 0.197 nan 8.280 nan 0.000 0.526 301 T N -5.895 108.593 114.554 -0.109 0.000 2.966 301 T HA 0.156 4.505 4.350 -0.002 0.000 0.254 301 T C 1.508 176.204 174.700 -0.006 0.000 0.961 301 T CA 0.507 62.551 62.100 -0.093 0.000 0.915 301 T CB -0.385 68.371 68.868 -0.188 0.000 1.186 301 T HN 0.135 nan 8.240 nan 0.000 0.505 302 S N 1.267 116.976 115.700 0.014 0.000 2.368 302 S HA 0.132 4.601 4.470 -0.002 0.000 0.224 302 S C 0.800 175.431 174.600 0.052 0.000 1.029 302 S CA 0.560 58.776 58.200 0.026 0.000 0.988 302 S CB -0.156 63.066 63.200 0.036 0.000 0.838 302 S HN 0.446 nan 8.310 nan 0.000 0.462 303 V N 3.693 123.660 119.914 0.088 0.000 2.370 303 V HA 0.312 4.431 4.120 -0.002 0.000 0.279 303 V C -2.533 173.633 176.094 0.121 0.000 1.029 303 V CA -2.311 60.057 62.300 0.113 0.000 0.870 303 V CB 0.943 32.876 31.823 0.183 0.000 0.984 303 V HN 0.091 nan 8.190 nan 0.000 0.451 304 P HA 0.048 nan 4.420 nan 0.000 0.260 304 P C 0.327 177.698 177.300 0.118 0.000 1.172 304 P CA 0.518 63.666 63.100 0.080 0.000 0.760 304 P CB 0.058 31.787 31.700 0.048 0.000 0.773 305 N N -0.092 118.680 118.700 0.120 0.000 2.708 305 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 305 N C -0.570 175.073 175.510 0.223 0.000 1.097 305 N CA 1.213 54.344 53.050 0.135 0.000 0.710 305 N CB -1.806 36.741 38.487 0.101 0.000 1.032 305 N HN 0.502 nan 8.380 nan 0.000 0.551 306 Y N -0.219 120.109 120.300 0.046 0.000 2.625 306 Y HA 0.571 5.120 4.550 -0.002 0.000 0.338 306 Y C -0.830 175.104 175.900 0.056 0.000 1.123 306 Y CA -1.136 56.986 58.100 0.036 0.000 1.046 306 Y CB 1.550 40.019 38.460 0.015 0.000 1.299 306 Y HN 0.057 nan 8.280 nan 0.000 0.464 307 E N 3.281 123.059 120.200 -0.703 0.000 2.256 307 E HA 0.592 4.941 4.350 -0.002 0.000 0.268 307 E C -1.831 174.442 176.600 -0.545 0.000 0.877 307 E CA -0.633 55.525 56.400 -0.403 0.000 0.757 307 E CB 1.409 30.951 29.700 -0.263 0.000 1.183 307 E HN 0.589 nan 8.360 nan 0.000 0.418 308 I N 3.281 123.667 120.570 -0.306 0.000 2.378 308 I HA 0.241 4.410 4.170 -0.002 0.000 0.291 308 I C -0.290 175.516 176.117 -0.519 0.000 0.992 308 I CA -0.586 60.447 61.300 -0.445 0.000 1.154 308 I CB 1.724 39.359 38.000 -0.608 0.000 1.315 308 I HN 0.397 nan 8.210 nan 0.000 0.448 309 E N 6.064 126.007 120.200 -0.429 0.000 2.044 309 E HA 0.300 4.649 4.350 -0.002 0.000 0.282 309 E C -1.273 175.131 176.600 -0.326 0.000 1.031 309 E CA -0.292 55.924 56.400 -0.306 0.000 0.824 309 E CB 0.783 30.386 29.700 -0.161 0.000 1.076 309 E HN 0.365 nan 8.360 nan 0.000 0.395 310 Y N 1.568 121.660 120.300 -0.347 0.000 2.618 310 Y HA 0.396 4.945 4.550 -0.002 0.000 0.326 310 Y C 0.717 176.477 175.900 -0.232 0.000 1.168 310 Y CA -0.899 57.009 58.100 -0.319 0.000 1.269 310 Y CB 1.283 39.432 38.460 -0.518 0.000 1.388 310 Y HN 0.438 nan 8.280 nan 0.000 0.528 314 G N 1.251 110.038 108.800 -0.020 0.000 2.233 314 G HA2 0.341 4.300 3.960 -0.002 0.000 0.162 314 G HA3 0.341 4.300 3.960 -0.002 0.000 0.162 314 G C -0.603 174.303 174.900 0.011 0.000 1.327 314 G CA -0.197 44.895 45.100 -0.013 0.000 1.187 314 G HN 1.043 nan 8.290 nan 0.000 0.479 315 G N -1.228 107.574 108.800 0.003 0.000 2.687 315 G HA2 0.771 4.730 3.960 -0.002 0.000 0.291 315 G HA3 0.771 4.730 3.960 -0.002 0.000 0.291 315 G C -1.572 173.334 174.900 0.010 0.000 1.420 315 G CA -0.584 44.528 45.100 0.021 0.000 0.796 315 G HN 1.023 nan 8.290 nan 0.000 0.485 316 L N 0.236 121.490 121.223 0.052 0.000 2.371 316 L HA 0.810 5.149 4.340 -0.002 0.000 0.262 316 L C -0.081 176.942 176.870 0.255 0.000 1.006 316 L CA -0.951 53.958 54.840 0.114 0.000 0.818 316 L CB 2.624 44.698 42.059 0.024 0.000 1.354 316 L HN 0.831 nan 8.230 nan 0.000 0.415 317 S N 0.447 116.324 115.700 0.296 0.000 2.550 317 S HA 0.776 5.245 4.470 -0.002 0.000 0.270 317 S C -1.481 173.032 174.600 -0.144 0.000 1.145 317 S CA -0.770 57.533 58.200 0.172 0.000 0.852 317 S CB 2.265 65.507 63.200 0.070 0.000 1.119 317 S HN 0.400 nan 8.310 nan 0.000 0.465 318 V N 1.025 120.669 119.914 -0.450 0.000 2.789 318 V HA 0.864 4.983 4.120 -0.002 0.000 0.311 318 V C -0.911 174.993 176.094 -0.317 0.000 1.073 318 V CA -0.249 61.621 62.300 -0.717 0.000 0.921 318 V CB 2.220 33.129 31.823 -1.522 0.000 1.009 318 V HN 1.181 nan 8.190 nan 0.000 0.426 319 S N 6.770 122.315 115.700 -0.258 0.000 2.718 319 S HA 0.587 5.056 4.470 -0.002 0.000 0.294 319 S C -0.473 173.959 174.600 -0.281 0.000 1.157 319 S CA -0.775 57.346 58.200 -0.132 0.000 1.121 319 S CB 0.301 63.534 63.200 0.056 0.000 1.015 319 S HN 0.777 nan 8.310 nan 0.000 0.479 320 R N 2.788 123.040 120.500 -0.412 0.000 2.404 320 R HA 0.454 4.793 4.340 -0.002 0.000 0.291 320 R C -1.233 174.843 176.300 -0.374 0.000 1.025 320 R CA -0.832 54.980 56.100 -0.480 0.000 0.991 320 R CB 0.653 30.544 30.300 -0.682 0.000 1.053 320 R HN 0.469 nan 8.270 nan 0.000 0.479 321 D N 3.175 123.383 120.400 -0.321 0.000 2.349 321 D HA 0.320 4.958 4.640 -0.002 0.000 0.232 321 D C -0.682 175.440 176.300 -0.296 0.000 1.071 321 D CA -0.252 53.585 54.000 -0.272 0.000 0.832 321 D CB 1.289 42.001 40.800 -0.148 0.000 1.086 321 D HN 0.209 nan 8.370 nan 0.000 0.504 322 L N 1.849 122.893 121.223 -0.300 0.000 2.356 322 L HA 0.308 4.647 4.340 -0.002 0.000 0.277 322 L C -0.034 176.777 176.870 -0.098 0.000 0.996 322 L CA -0.989 53.727 54.840 -0.207 0.000 0.822 322 L CB 2.027 43.950 42.059 -0.226 0.000 1.256 322 L HN 0.154 nan 8.230 nan 0.000 0.413 323 D N 1.751 122.152 120.400 0.002 0.000 2.352 323 D HA 0.028 4.667 4.640 -0.002 0.000 0.245 323 D C 1.282 177.634 176.300 0.086 0.000 1.224 323 D CA -0.172 53.897 54.000 0.115 0.000 0.879 323 D CB 1.449 42.318 40.800 0.115 0.000 1.057 323 D HN 0.668 nan 8.370 nan 0.000 0.491 324 T N 1.459 116.068 114.554 0.092 0.000 3.155 324 T HA -0.060 4.289 4.350 -0.002 0.000 0.264 324 T C 1.406 176.145 174.700 0.065 0.000 1.160 324 T CA 0.571 62.708 62.100 0.063 0.000 1.075 324 T CB -0.061 68.834 68.868 0.044 0.000 0.921 324 T HN 0.347 nan 8.240 nan 0.000 0.533 325 R N 0.369 120.905 120.500 0.060 0.000 2.297 325 R HA 0.290 4.629 4.340 -0.002 0.000 0.197 325 R C 0.400 176.713 176.300 0.023 0.000 0.943 325 R CA 0.314 56.427 56.100 0.021 0.000 1.038 325 R CB 0.234 30.510 30.300 -0.039 0.000 0.957 325 R HN 0.366 nan 8.270 nan 0.000 0.484 326 K N 0.732 121.160 120.400 0.045 0.000 2.259 326 K HA 0.363 4.682 4.320 -0.002 0.000 0.249 326 K C -2.645 174.011 176.600 0.093 0.000 0.942 326 K CA -2.301 54.023 56.287 0.061 0.000 0.816 326 K CB 1.788 34.326 32.500 0.064 0.000 1.155 326 K HN -0.265 nan 8.250 nan 0.000 0.428 327 P HA -0.032 nan 4.420 nan 0.000 0.269 327 P C -0.137 177.266 177.300 0.172 0.000 1.217 327 P CA -0.051 63.127 63.100 0.130 0.000 0.783 327 P CB 0.506 32.285 31.700 0.131 0.000 0.898 328 D N 1.138 121.658 120.400 0.200 0.000 2.133 328 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 328 D C 1.326 177.756 176.300 0.216 0.000 0.997 328 D CA 1.589 55.742 54.000 0.255 0.000 0.840 328 D CB -0.222 40.710 40.800 0.220 0.000 0.947 328 D HN 0.491 nan 8.370 nan 0.000 0.452 329 E N 0.141 120.441 120.200 0.167 0.000 2.338 329 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 329 E C 1.075 177.792 176.600 0.197 0.000 1.007 329 E CA 0.634 57.091 56.400 0.094 0.000 0.849 329 E CB -0.007 29.664 29.700 -0.047 0.000 0.774 329 E HN 0.166 nan 8.360 nan 0.000 0.506 330 D N -0.299 120.224 120.400 0.206 0.000 2.340 330 D HA -0.017 4.621 4.640 -0.002 0.000 0.217 330 D C -0.138 176.302 176.300 0.233 0.000 1.081 330 D CA -0.005 54.107 54.000 0.187 0.000 0.842 330 D CB 0.238 41.115 40.800 0.128 0.000 0.934 330 D HN -0.091 nan 8.370 nan 0.000 0.511 331 Q N 0.219 120.220 119.800 0.335 0.000 2.421 331 Q HA 0.357 4.696 4.340 -0.002 0.000 0.255 331 Q C 0.776 177.010 176.000 0.390 0.000 1.013 331 Q CA -0.017 55.961 55.803 0.291 0.000 0.895 331 Q CB 0.882 29.758 28.738 0.229 0.000 1.271 331 Q HN 0.201 nan 8.270 nan 0.000 0.460 332 G N 0.295 109.231 108.800 0.227 0.000 2.588 332 G HA2 0.147 4.106 3.960 -0.002 0.000 0.278 332 G HA3 0.147 4.106 3.960 -0.002 0.000 0.278 332 G C 0.832 175.842 174.900 0.183 0.000 1.307 332 G CA 0.083 45.327 45.100 0.241 0.000 1.016 332 G HN 0.643 nan 8.290 nan 0.000 0.503 333 S N -1.034 114.764 115.700 0.164 0.000 2.474 333 S HA -0.085 4.384 4.470 -0.002 0.000 0.235 333 S C 1.238 175.764 174.600 -0.124 0.000 0.997 333 S CA 1.361 59.589 58.200 0.046 0.000 0.949 333 S CB -0.027 63.250 63.200 0.128 0.000 0.766 333 S HN 0.439 nan 8.310 nan 0.000 0.517 334 D N 2.293 122.631 120.400 -0.104 0.000 2.378 334 D HA -0.019 4.619 4.640 -0.002 0.000 0.222 334 D C 2.062 178.182 176.300 -0.299 0.000 0.980 334 D CA 1.088 54.995 54.000 -0.155 0.000 0.907 334 D CB -0.275 40.469 40.800 -0.093 0.000 0.899 334 D HN 0.692 nan 8.370 nan 0.000 0.527 335 S N 0.364 115.811 115.700 -0.422 0.000 2.453 335 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 335 S C 1.131 175.199 174.600 -0.887 0.000 1.005 335 S CA 0.372 58.133 58.200 -0.733 0.000 0.949 335 S CB 0.076 62.775 63.200 -0.835 0.000 0.774 335 S HN -0.001 nan 8.310 nan 0.000 0.510 336 K N -1.067 118.950 120.400 -0.638 0.000 3.472 336 K HA -0.151 4.168 4.320 -0.002 0.000 0.315 336 K C 0.250 176.543 176.600 -0.511 0.000 1.320 336 K CA 1.290 57.277 56.287 -0.500 0.000 0.962 336 K CB -2.438 29.786 32.500 -0.461 0.000 1.251 336 K HN 0.581 nan 8.250 nan 0.000 0.443 337 W N -0.102 120.663 121.300 -0.891 0.000 2.584 337 W HA -0.003 4.656 4.660 -0.002 0.000 0.264 337 W C 0.972 177.144 176.519 -0.579 0.000 1.264 337 W CA 1.083 57.879 57.345 -0.915 0.000 1.306 337 W CB -0.205 28.225 29.460 -1.717 0.000 1.110 337 W HN 0.350 nan 8.180 nan 0.000 0.606 338 W N 0.000 121.309 121.300 0.014 0.000 2.388 338 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 338 W CA 0.000 57.339 57.345 -0.009 0.000 1.226 338 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535