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 1mkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WYTSGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE ADYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNVFTN DATA SEQUENCE EFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 T N 4.746 119.284 114.554 -0.027 0.000 2.934 2 T HA 0.242 4.592 4.350 -0.001 0.000 0.306 2 T C -2.148 172.524 174.700 -0.048 0.000 1.042 2 T CA -0.404 61.675 62.100 -0.035 0.000 1.145 2 T CB -0.047 68.800 68.868 -0.035 0.000 0.982 2 T HN 0.273 nan 8.240 nan 0.000 0.544 3 P HA 0.074 nan 4.420 nan 0.000 0.260 3 P C -0.153 177.080 177.300 -0.111 0.000 1.185 3 P CA -0.031 63.025 63.100 -0.073 0.000 0.763 3 P CB 0.065 31.726 31.700 -0.065 0.000 0.776 4 L N 1.614 122.744 121.223 -0.156 0.000 2.350 4 L HA 0.574 4.913 4.340 -0.001 0.000 0.275 4 L C -0.334 176.261 176.870 -0.459 0.000 1.099 4 L CA -0.975 53.705 54.840 -0.266 0.000 0.808 4 L CB 0.843 42.749 42.059 -0.256 0.000 1.149 4 L HN -0.029 nan 8.230 nan 0.000 0.442 5 V N 2.489 122.151 119.914 -0.421 0.000 2.439 5 V HA 0.324 4.443 4.120 -0.001 0.000 0.282 5 V C -0.250 175.503 176.094 -0.569 0.000 1.039 5 V CA -0.372 61.676 62.300 -0.420 0.000 0.913 5 V CB 1.028 32.715 31.823 -0.226 0.000 0.983 5 V HN 0.670 nan 8.190 nan 0.000 0.460 6 H N 3.544 122.371 119.070 -0.406 0.000 2.673 6 H HA 0.409 4.964 4.556 -0.001 0.000 0.293 6 H C -0.546 174.397 175.328 -0.642 0.000 1.065 6 H CA -0.442 55.125 56.048 -0.801 0.000 1.236 6 H CB 1.587 30.415 29.762 -1.558 0.000 1.389 6 H HN 0.368 nan 8.280 nan 0.000 0.481 7 V N 2.542 122.312 119.914 -0.240 0.000 2.432 7 V HA 0.287 4.407 4.120 -0.001 0.000 0.275 7 V C 0.917 176.999 176.094 -0.020 0.000 1.043 7 V CA -0.884 61.327 62.300 -0.148 0.000 0.925 7 V CB 1.026 32.806 31.823 -0.071 0.000 0.985 7 V HN 0.858 nan 8.190 nan 0.000 0.466 8 A N 4.161 126.896 122.820 -0.142 0.000 2.524 8 A HA 0.431 4.751 4.320 -0.001 0.000 0.250 8 A C 0.511 178.117 177.584 0.036 0.000 1.078 8 A CA 0.276 52.279 52.037 -0.056 0.000 0.761 8 A CB 0.256 19.087 19.000 -0.281 0.000 1.012 8 A HN 0.839 nan 8.150 nan 0.000 0.500 9 S N 2.741 118.488 115.700 0.078 0.000 2.707 9 S HA 0.434 4.903 4.470 -0.001 0.000 0.312 9 S C -0.381 174.281 174.600 0.104 0.000 1.116 9 S CA -0.618 57.632 58.200 0.083 0.000 1.078 9 S CB 0.377 63.630 63.200 0.088 0.000 0.997 9 S HN 0.729 nan 8.310 nan 0.000 0.477 10 V N 5.034 125.019 119.914 0.119 0.000 2.557 10 V HA 0.031 4.151 4.120 -0.001 0.000 0.301 10 V C 0.576 176.801 176.094 0.219 0.000 1.026 10 V CA 0.053 62.464 62.300 0.184 0.000 1.137 10 V CB -0.216 31.714 31.823 0.179 0.000 0.917 10 V HN 0.818 nan 8.190 nan 0.000 0.484 11 E N 3.622 124.021 120.200 0.330 0.000 2.558 11 E HA -0.019 4.330 4.350 -0.001 0.000 0.255 11 E C 0.333 177.044 176.600 0.185 0.000 0.968 11 E CA 0.289 56.871 56.400 0.303 0.000 0.939 11 E CB 0.093 30.084 29.700 0.485 0.000 0.921 11 E HN 0.519 nan 8.360 nan 0.000 0.477 12 K N 2.105 122.579 120.400 0.123 0.000 2.473 12 K HA -0.052 4.268 4.320 -0.001 0.000 0.277 12 K C 0.895 177.499 176.600 0.006 0.000 1.052 12 K CA 1.072 57.398 56.287 0.065 0.000 1.114 12 K CB -0.204 32.328 32.500 0.053 0.000 0.869 12 K HN 0.756 nan 8.250 nan 0.000 0.481 13 G N 3.425 112.231 108.800 0.009 0.000 2.168 13 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 13 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 13 G C -0.278 174.566 174.900 -0.093 0.000 0.997 13 G CA 0.130 45.209 45.100 -0.035 0.000 0.708 13 G HN 0.543 nan 8.290 nan 0.000 0.520 14 R N 0.271 120.737 120.500 -0.056 0.000 2.540 14 R HA 0.777 5.117 4.340 -0.001 0.000 0.287 14 R C 0.468 176.873 176.300 0.175 0.000 0.980 14 R CA 0.238 56.262 56.100 -0.126 0.000 0.966 14 R CB 1.609 31.753 30.300 -0.260 0.000 1.106 14 R HN 0.697 nan 8.270 nan 0.000 0.480 15 S N 0.106 115.899 115.700 0.155 0.000 2.806 15 S HA 0.208 4.677 4.470 -0.001 0.000 0.306 15 S C 0.870 175.642 174.600 0.287 0.000 1.167 15 S CA -0.821 57.555 58.200 0.294 0.000 0.847 15 S CB 0.667 63.961 63.200 0.158 0.000 1.216 15 S HN 0.697 nan 8.310 nan 0.000 0.532 16 Y N 0.883 121.108 120.300 -0.124 0.000 2.096 16 Y HA -0.273 4.276 4.550 -0.001 0.000 0.278 16 Y C 2.529 178.373 175.900 -0.094 0.000 1.192 16 Y CA 2.611 60.385 58.100 -0.543 0.000 1.143 16 Y CB -0.246 37.901 38.460 -0.522 0.000 0.963 16 Y HN 0.940 nan 8.280 nan 0.000 0.505 17 E N -0.024 120.148 120.200 -0.047 0.000 2.070 17 E HA -0.289 4.061 4.350 -0.001 0.000 0.197 17 E C 1.732 178.256 176.600 -0.127 0.000 1.004 17 E CA 1.818 58.155 56.400 -0.106 0.000 0.805 17 E CB -0.254 29.443 29.700 -0.006 0.000 0.744 17 E HN 0.630 nan 8.360 nan 0.000 0.451 18 D N -0.395 119.931 120.400 -0.124 0.000 2.097 18 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 18 D C 1.860 178.067 176.300 -0.155 0.000 0.989 18 D CA 1.141 55.021 54.000 -0.200 0.000 0.827 18 D CB -0.403 40.049 40.800 -0.581 0.000 0.966 18 D HN 0.288 nan 8.370 nan 0.000 0.456 19 F N 0.810 120.787 119.950 0.046 0.000 2.325 19 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 19 F C 2.641 178.205 175.800 -0.395 0.000 1.090 19 F CA 0.464 58.460 58.000 -0.008 0.000 1.392 19 F CB -0.273 38.933 39.000 0.343 0.000 1.053 19 F HN -0.128 nan 8.300 nan 0.000 0.521 20 Q N 1.161 120.835 119.800 -0.210 0.000 2.167 20 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 20 Q C 1.830 177.690 176.000 -0.234 0.000 0.970 20 Q CA 1.626 57.230 55.803 -0.333 0.000 0.855 20 Q CB -0.183 28.333 28.738 -0.369 0.000 0.911 20 Q HN 0.278 nan 8.270 nan 0.000 0.438 21 K N -0.905 119.381 120.400 -0.189 0.000 2.097 21 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 21 K C 1.947 178.330 176.600 -0.361 0.000 1.050 21 K CA 1.347 57.562 56.287 -0.120 0.000 0.938 21 K CB 0.006 32.540 32.500 0.057 0.000 0.718 21 K HN 0.072 nan 8.250 nan 0.000 0.442 22 V N 0.647 120.144 119.914 -0.696 0.000 2.307 22 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 22 V C 2.034 177.808 176.094 -0.534 0.000 1.045 22 V CA 1.631 63.331 62.300 -0.999 0.000 1.024 22 V CB -0.600 30.676 31.823 -0.911 0.000 0.651 22 V HN 0.282 nan 8.190 nan 0.000 0.449 23 Y N 1.987 121.907 120.300 -0.633 0.000 2.114 23 Y HA -0.312 4.237 4.550 -0.001 0.000 0.282 23 Y C 2.545 178.255 175.900 -0.318 0.000 1.165 23 Y CA 2.290 60.050 58.100 -0.568 0.000 1.148 23 Y CB -0.272 37.694 38.460 -0.823 0.000 0.972 23 Y HN 0.289 nan 8.280 nan 0.000 0.504 24 N N 0.554 119.272 118.700 0.031 0.000 2.166 24 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 24 N C 1.937 177.424 175.510 -0.038 0.000 1.019 24 N CA 1.467 54.547 53.050 0.051 0.000 0.856 24 N CB -0.812 37.714 38.487 0.065 0.000 0.993 24 N HN 0.567 nan 8.380 nan 0.000 0.426 25 A N 0.986 123.770 122.820 -0.061 0.000 1.902 25 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 25 A C 2.315 179.854 177.584 -0.075 0.000 1.181 25 A CA 0.926 52.961 52.037 -0.004 0.000 0.623 25 A CB -0.654 18.441 19.000 0.158 0.000 0.818 25 A HN 0.220 nan 8.150 nan 0.000 0.443 26 I N -0.279 120.203 120.570 -0.147 0.000 2.179 26 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 26 I C 2.965 179.045 176.117 -0.061 0.000 1.088 26 I CA 1.097 62.347 61.300 -0.084 0.000 1.357 26 I CB -0.344 37.543 38.000 -0.188 0.000 1.051 26 I HN 0.358 nan 8.210 nan 0.000 0.409 27 A N 0.749 123.439 122.820 -0.217 0.000 1.933 27 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 27 A C 2.288 179.854 177.584 -0.030 0.000 1.175 27 A CA 1.340 53.276 52.037 -0.168 0.000 0.628 27 A CB -0.748 18.117 19.000 -0.225 0.000 0.814 27 A HN 0.382 nan 8.150 nan 0.000 0.444 28 L N -0.909 120.302 121.223 -0.020 0.000 2.093 28 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 28 L C 2.591 179.467 176.870 0.010 0.000 1.085 28 L CA 1.725 56.568 54.840 0.005 0.000 0.755 28 L CB -0.290 41.770 42.059 0.002 0.000 0.904 28 L HN 0.426 nan 8.230 nan 0.000 0.435 29 K N 0.460 120.855 120.400 -0.009 0.000 2.155 29 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 29 K C 2.131 178.829 176.600 0.164 0.000 1.052 29 K CA 0.837 57.093 56.287 -0.051 0.000 0.948 29 K CB 0.072 32.346 32.500 -0.377 0.000 0.728 29 K HN 0.232 nan 8.250 nan 0.000 0.448 30 L N 0.557 121.939 121.223 0.266 0.000 2.083 30 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 30 L C 2.785 179.750 176.870 0.157 0.000 1.083 30 L CA 1.194 56.175 54.840 0.235 0.000 0.752 30 L CB -0.325 41.780 42.059 0.076 0.000 0.899 30 L HN 0.244 nan 8.230 nan 0.000 0.433 31 R N 0.066 120.628 120.500 0.104 0.000 2.073 31 R HA -0.206 4.133 4.340 -0.001 0.000 0.229 31 R C 2.193 178.547 176.300 0.091 0.000 1.120 31 R CA 1.542 57.694 56.100 0.087 0.000 0.967 31 R CB 0.040 30.378 30.300 0.062 0.000 0.862 31 R HN 0.185 nan 8.270 nan 0.000 0.436 32 E N 1.064 121.310 120.200 0.077 0.000 2.028 32 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 32 E C -0.072 176.579 176.600 0.084 0.000 0.988 32 E CA 1.411 57.847 56.400 0.060 0.000 0.799 32 E CB -0.061 29.649 29.700 0.018 0.000 0.755 32 E HN 0.209 nan 8.360 nan 0.000 0.447 33 D N 1.618 122.097 120.400 0.131 0.000 2.801 33 D HA -0.017 4.623 4.640 -0.001 0.000 0.232 33 D C 0.114 176.543 176.300 0.216 0.000 1.128 33 D CA 0.230 54.349 54.000 0.198 0.000 1.003 33 D CB -0.025 40.960 40.800 0.307 0.000 1.110 33 D HN 0.386 nan 8.370 nan 0.000 0.477 34 D N -0.415 120.052 120.400 0.110 0.000 2.317 34 D HA -0.155 4.484 4.640 -0.001 0.000 0.211 34 D C 0.875 177.091 176.300 -0.140 0.000 0.966 34 D CA 0.568 54.610 54.000 0.070 0.000 0.876 34 D CB 0.156 41.028 40.800 0.119 0.000 0.927 34 D HN 0.343 nan 8.370 nan 0.000 0.519 35 E N -0.612 119.402 120.200 -0.310 0.000 2.371 35 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 35 E C 0.150 176.474 176.600 -0.459 0.000 1.012 35 E CA -0.361 55.549 56.400 -0.817 0.000 0.860 35 E CB -0.184 29.146 29.700 -0.616 0.000 0.811 35 E HN 0.363 nan 8.360 nan 0.000 0.502 36 Y N 2.625 122.740 120.300 -0.308 0.000 2.904 36 Y HA -0.176 4.373 4.550 -0.001 0.000 0.336 36 Y C 0.447 176.166 175.900 -0.301 0.000 1.263 36 Y CA 0.437 58.325 58.100 -0.353 0.000 1.547 36 Y CB 0.273 38.312 38.460 -0.701 0.000 1.272 36 Y HN -0.010 nan 8.280 nan 0.000 0.596 37 D N 5.189 124.941 120.400 -1.080 0.000 2.737 37 D HA -0.306 4.334 4.640 -0.001 0.000 0.238 37 D C -0.532 175.598 176.300 -0.283 0.000 1.157 37 D CA 1.402 54.947 54.000 -0.758 0.000 0.694 37 D CB -1.368 38.908 40.800 -0.873 0.000 1.021 37 D HN 0.838 nan 8.370 nan 0.000 0.420 38 N N 0.550 119.143 118.700 -0.179 0.000 2.725 38 N HA -0.295 4.445 4.740 -0.001 0.000 0.251 38 N C 0.019 175.651 175.510 0.203 0.000 1.031 38 N CA 1.324 54.400 53.050 0.044 0.000 0.720 38 N CB -1.440 37.070 38.487 0.038 0.000 0.930 38 N HN 0.638 nan 8.380 nan 0.000 0.543 39 Y N -3.336 116.937 120.300 -0.046 0.000 4.668 39 Y HA -0.300 4.250 4.550 -0.001 0.000 0.234 39 Y C 1.640 177.548 175.900 0.013 0.000 1.056 39 Y CA 0.922 59.022 58.100 0.001 0.000 2.025 39 Y CB -2.086 36.381 38.460 0.011 0.000 1.613 39 Y HN 0.453 nan 8.280 nan 0.000 0.653 40 I N -0.416 120.198 120.570 0.073 0.000 2.406 40 I HA 0.085 4.255 4.170 -0.001 0.000 0.249 40 I C 1.706 177.878 176.117 0.092 0.000 1.122 40 I CA 1.251 62.596 61.300 0.075 0.000 1.431 40 I CB -0.334 37.693 38.000 0.044 0.000 1.087 40 I HN 0.533 nan 8.210 nan 0.000 0.424 41 G N -0.344 108.512 108.800 0.093 0.000 2.712 41 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.683 41 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.683 41 G C -0.279 174.713 174.900 0.154 0.000 1.320 41 G CA -0.424 44.761 45.100 0.143 0.000 0.847 41 G HN 0.122 nan 8.290 nan 0.000 0.553 42 Y N 1.631 121.922 120.300 -0.014 0.000 2.529 42 Y HA 0.210 4.759 4.550 -0.001 0.000 0.290 42 Y C 2.748 178.460 175.900 -0.313 0.000 1.177 42 Y CA 1.514 59.419 58.100 -0.324 0.000 1.305 42 Y CB 0.048 38.043 38.460 -0.774 0.000 1.047 42 Y HN 0.807 nan 8.280 nan 0.000 0.522 43 G N 1.472 110.247 108.800 -0.042 0.000 2.514 43 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 43 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 43 G C -0.569 174.316 174.900 -0.025 0.000 1.198 43 G CA 0.940 46.004 45.100 -0.060 0.000 0.780 43 G HN 0.275 nan 8.290 nan 0.000 0.565 44 P HA -0.070 nan 4.420 nan 0.000 0.215 44 P C 2.145 179.489 177.300 0.074 0.000 1.157 44 P CA 0.865 64.006 63.100 0.068 0.000 0.868 44 P CB -0.189 31.579 31.700 0.113 0.000 0.788 45 V N -0.711 119.239 119.914 0.061 0.000 2.594 45 V HA -0.185 3.934 4.120 -0.001 0.000 0.253 45 V C 2.065 178.125 176.094 -0.056 0.000 1.069 45 V CA 1.518 63.834 62.300 0.027 0.000 1.082 45 V CB -1.045 30.782 31.823 0.008 0.000 0.680 45 V HN 0.021 nan 8.190 nan 0.000 0.469 46 L N -1.113 120.044 121.223 -0.110 0.000 2.109 46 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 46 L C 2.432 179.308 176.870 0.010 0.000 1.086 46 L CA 1.108 55.861 54.840 -0.145 0.000 0.760 46 L CB -0.455 41.451 42.059 -0.255 0.000 0.910 46 L HN 0.221 nan 8.230 nan 0.000 0.437 47 V N -0.173 119.785 119.914 0.073 0.000 2.358 47 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 47 V C 2.641 178.921 176.094 0.310 0.000 1.047 47 V CA 1.659 64.082 62.300 0.205 0.000 1.035 47 V CB -0.640 31.253 31.823 0.115 0.000 0.658 47 V HN 0.452 nan 8.190 nan 0.000 0.452 48 R N -0.059 120.590 120.500 0.247 0.000 2.081 48 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 48 R C 2.387 178.892 176.300 0.342 0.000 1.131 48 R CA 1.835 58.163 56.100 0.380 0.000 0.960 48 R CB -0.353 30.122 30.300 0.291 0.000 0.856 48 R HN 0.518 nan 8.270 nan 0.000 0.436 49 L N 0.417 121.700 121.223 0.100 0.000 2.046 49 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 49 L C 2.410 179.322 176.870 0.070 0.000 1.077 49 L CA 1.751 56.548 54.840 -0.071 0.000 0.747 49 L CB -0.387 41.436 42.059 -0.394 0.000 0.896 49 L HN 0.314 nan 8.230 nan 0.000 0.432 50 A N 0.111 123.039 122.820 0.180 0.000 1.902 50 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 50 A C 2.172 179.932 177.584 0.293 0.000 1.181 50 A CA 1.634 53.818 52.037 0.245 0.000 0.623 50 A CB -1.233 17.953 19.000 0.309 0.000 0.818 50 A HN 0.849 nan 8.150 nan 0.000 0.443 51 W N -0.846 120.619 121.300 0.275 0.000 2.381 51 W HA -0.235 4.425 4.660 -0.001 0.000 0.301 51 W C 1.903 178.560 176.519 0.231 0.000 1.205 51 W CA 1.662 59.175 57.345 0.280 0.000 1.285 51 W CB -0.668 28.998 29.460 0.344 0.000 1.133 51 W HN 0.424 nan 8.180 nan 0.000 0.521 52 Y N 3.132 123.172 120.300 -0.433 0.000 2.145 52 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 52 Y C 3.183 178.852 175.900 -0.385 0.000 1.145 52 Y CA 3.922 61.669 58.100 -0.588 0.000 1.148 52 Y CB -0.612 37.757 38.460 -0.152 0.000 0.981 52 Y HN 0.028 nan 8.280 nan 0.000 0.507 53 T N -3.495 111.042 114.554 -0.029 0.000 2.746 53 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 53 T C 2.035 176.664 174.700 -0.118 0.000 1.039 53 T CA 1.607 63.574 62.100 -0.222 0.000 1.142 53 T CB -0.770 68.087 68.868 -0.018 0.000 0.866 53 T HN 0.230 nan 8.240 nan 0.000 0.444 54 S N 1.235 116.919 115.700 -0.028 0.000 2.414 54 S HA 0.174 4.644 4.470 -0.001 0.000 0.227 54 S C 2.280 176.856 174.600 -0.040 0.000 1.022 54 S CA 0.656 58.868 58.200 0.020 0.000 0.958 54 S CB -0.742 62.479 63.200 0.036 0.000 0.797 54 S HN 0.763 nan 8.310 nan 0.000 0.493 55 G N 1.583 110.200 108.800 -0.304 0.000 2.708 55 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.210 55 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.210 55 G C 1.340 176.068 174.900 -0.287 0.000 1.141 55 G CA 1.265 46.088 45.100 -0.462 0.000 0.788 55 G HN 0.621 nan 8.290 nan 0.000 0.531 56 T N -3.682 110.753 114.554 -0.197 0.000 3.113 56 T HA -0.020 4.329 4.350 -0.001 0.000 0.256 56 T C 0.928 175.663 174.700 0.059 0.000 1.131 56 T CA -0.561 61.478 62.100 -0.103 0.000 1.074 56 T CB -0.080 68.747 68.868 -0.068 0.000 0.944 56 T HN 0.217 nan 8.240 nan 0.000 0.516 57 W N 2.885 124.139 121.300 -0.077 0.000 2.170 57 W HA 0.390 5.049 4.660 -0.001 0.000 0.342 57 W C -0.515 175.967 176.519 -0.062 0.000 1.294 57 W CA -0.251 57.074 57.345 -0.033 0.000 1.246 57 W CB 0.367 29.820 29.460 -0.011 0.000 1.156 57 W HN 0.025 nan 8.180 nan 0.000 0.572 58 D N 4.792 124.744 120.400 -0.747 0.000 2.542 58 D HA 0.067 4.706 4.640 -0.001 0.000 0.252 58 D C 0.920 176.453 176.300 -1.278 0.000 1.222 58 D CA -0.408 53.149 54.000 -0.739 0.000 0.895 58 D CB 1.322 41.922 40.800 -0.333 0.000 1.207 58 D HN 0.593 nan 8.370 nan 0.000 0.558 59 K N 2.642 122.142 120.400 -1.500 0.000 2.211 59 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 59 K C 0.718 176.912 176.600 -0.677 0.000 1.047 59 K CA 1.232 56.705 56.287 -1.356 0.000 0.935 59 K CB -0.181 31.783 32.500 -0.894 0.000 0.728 59 K HN 0.379 nan 8.250 nan 0.000 0.452 60 H N 1.557 120.371 119.070 -0.426 0.000 2.387 60 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 60 H C 0.794 176.005 175.328 -0.196 0.000 1.090 60 H CA 1.828 57.728 56.048 -0.247 0.000 1.332 60 H CB 0.016 29.657 29.762 -0.202 0.000 1.386 60 H HN 0.708 nan 8.280 nan 0.000 0.516 61 D N -2.271 118.062 120.400 -0.111 0.000 2.556 61 D HA 0.039 4.678 4.640 -0.001 0.000 0.237 61 D C -0.069 176.181 176.300 -0.084 0.000 1.296 61 D CA -0.306 53.645 54.000 -0.082 0.000 0.807 61 D CB -0.480 40.286 40.800 -0.056 0.000 1.084 61 D HN 0.083 nan 8.370 nan 0.000 0.510 62 N N 0.724 119.337 118.700 -0.145 0.000 2.721 62 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 62 N C -0.841 174.752 175.510 0.139 0.000 1.072 62 N CA 1.306 54.379 53.050 0.039 0.000 0.710 62 N CB -1.613 36.947 38.487 0.122 0.000 0.993 62 N HN 0.588 nan 8.380 nan 0.000 0.547 63 T N -2.733 111.830 114.554 0.014 0.000 2.928 63 T HA 0.723 5.073 4.350 -0.001 0.000 0.284 63 T C 1.161 175.962 174.700 0.169 0.000 1.008 63 T CA 0.212 62.372 62.100 0.100 0.000 1.057 63 T CB 1.769 70.651 68.868 0.024 0.000 1.018 63 T HN 1.107 nan 8.240 nan 0.000 0.493 64 G N 0.365 109.295 108.800 0.216 0.000 2.645 64 G HA2 0.361 4.320 3.960 -0.001 0.000 0.239 64 G HA3 0.361 4.320 3.960 -0.001 0.000 0.239 64 G C 0.319 175.466 174.900 0.412 0.000 1.331 64 G CA 0.029 45.297 45.100 0.279 0.000 0.890 64 G HN 2.762 nan 8.290 nan 0.000 0.572 65 G N -2.871 106.169 108.800 0.400 0.000 2.710 65 G HA2 0.335 4.294 3.960 -0.001 0.000 0.668 65 G HA3 0.335 4.294 3.960 -0.001 0.000 0.668 65 G C 1.168 176.253 174.900 0.308 0.000 1.320 65 G CA 1.162 46.441 45.100 0.297 0.000 0.860 65 G HN 2.485 nan 8.290 nan 0.000 0.538 66 S N -1.348 114.472 115.700 0.200 0.000 2.461 66 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 66 S C 1.882 176.592 174.600 0.183 0.000 1.005 66 S CA 1.665 60.023 58.200 0.263 0.000 0.942 66 S CB -0.278 63.026 63.200 0.172 0.000 0.776 66 S HN 1.298 nan 8.310 nan 0.000 0.514 67 Y N 3.037 123.319 120.300 -0.030 0.000 2.014 67 Y HA -0.139 4.410 4.550 -0.001 0.000 0.272 67 Y C 2.547 178.351 175.900 -0.160 0.000 1.164 67 Y CA 1.807 59.820 58.100 -0.144 0.000 1.114 67 Y CB -1.107 37.171 38.460 -0.304 0.000 0.961 67 Y HN 0.327 nan 8.280 nan 0.000 0.489 68 G N -1.595 107.126 108.800 -0.132 0.000 2.471 68 G HA2 0.006 3.965 3.960 -0.001 0.000 0.219 68 G HA3 0.006 3.965 3.960 -0.001 0.000 0.219 68 G C 1.497 176.238 174.900 -0.267 0.000 1.125 68 G CA 0.663 45.622 45.100 -0.235 0.000 0.775 68 G HN 1.055 nan 8.290 nan 0.000 0.548 69 G N -0.957 107.710 108.800 -0.221 0.000 2.212 69 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.267 69 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.267 69 G C 0.301 175.050 174.900 -0.252 0.000 1.002 69 G CA 0.900 45.938 45.100 -0.103 0.000 0.729 69 G HN 0.782 nan 8.290 nan 0.000 0.517 70 T N 0.089 114.247 114.554 -0.660 0.000 2.833 70 T HA 0.632 4.981 4.350 -0.001 0.000 0.297 70 T C -0.868 173.410 174.700 -0.703 0.000 1.015 70 T CA -0.326 61.498 62.100 -0.459 0.000 0.963 70 T CB 1.153 69.883 68.868 -0.229 0.000 0.955 70 T HN 0.290 nan 8.240 nan 0.000 0.449 71 Y N 0.745 121.061 120.300 0.027 0.000 2.609 71 Y HA 0.700 5.249 4.550 -0.001 0.000 0.342 71 Y C 0.206 175.974 175.900 -0.221 0.000 1.058 71 Y CA -1.598 56.399 58.100 -0.171 0.000 1.055 71 Y CB 1.795 40.013 38.460 -0.402 0.000 1.292 71 Y HN 0.436 nan 8.280 nan 0.000 0.476 72 R N 1.702 122.104 120.500 -0.164 0.000 2.422 72 R HA 0.525 4.864 4.340 -0.001 0.000 0.307 72 R C -2.148 173.995 176.300 -0.261 0.000 1.004 72 R CA -0.429 55.593 56.100 -0.131 0.000 0.882 72 R CB 0.358 30.620 30.300 -0.063 0.000 1.164 72 R HN 0.548 nan 8.270 nan 0.000 0.489 73 F N 3.062 122.901 119.950 -0.185 0.000 2.410 73 F HA 0.275 4.801 4.527 -0.001 0.000 0.348 73 F C 1.016 176.689 175.800 -0.212 0.000 1.106 73 F CA -0.353 57.495 58.000 -0.253 0.000 1.163 73 F CB 0.970 39.571 39.000 -0.664 0.000 1.129 73 F HN 0.300 nan 8.300 nan 0.000 0.516 74 K N 3.660 124.094 120.400 0.057 0.000 2.511 74 K HA -0.069 4.251 4.320 -0.001 0.000 0.280 74 K C 0.553 177.168 176.600 0.026 0.000 1.008 74 K CA 0.239 56.551 56.287 0.043 0.000 1.050 74 K CB 0.184 32.731 32.500 0.079 0.000 0.889 74 K HN 0.695 nan 8.250 nan 0.000 0.484 75 K N 2.761 123.170 120.400 0.016 0.000 3.048 75 K HA -0.235 4.084 4.320 -0.001 0.000 0.274 75 K C -0.756 175.844 176.600 -0.000 0.000 1.098 75 K CA 1.208 57.506 56.287 0.019 0.000 0.807 75 K CB -0.964 31.562 32.500 0.044 0.000 1.217 75 K HN 0.842 nan 8.250 nan 0.000 0.477 76 E N -1.484 118.671 120.200 -0.075 0.000 2.210 76 E HA -0.221 4.129 4.350 -0.001 0.000 0.201 76 E C -0.315 176.228 176.600 -0.095 0.000 1.339 76 E CA 1.441 57.732 56.400 -0.182 0.000 0.699 76 E CB -1.769 27.910 29.700 -0.036 0.000 1.126 76 E HN 0.454 nan 8.360 nan 0.000 0.355 77 F N -3.096 116.887 119.950 0.054 0.000 2.840 77 F HA -0.290 4.236 4.527 -0.001 0.000 0.310 77 F C 0.759 176.566 175.800 0.012 0.000 0.688 77 F CA 1.017 59.012 58.000 -0.009 0.000 1.286 77 F CB -1.943 37.013 39.000 -0.074 0.000 1.612 77 F HN 0.279 nan 8.300 nan 0.000 0.335 78 N N 0.453 119.241 118.700 0.148 0.000 2.380 78 N HA 0.281 5.020 4.740 -0.001 0.000 0.255 78 N C -0.688 174.876 175.510 0.090 0.000 1.158 78 N CA -0.030 53.084 53.050 0.107 0.000 0.878 78 N CB 0.548 39.083 38.487 0.079 0.000 1.138 78 N HN 0.418 nan 8.380 nan 0.000 0.509 79 D N -1.590 118.876 120.400 0.111 0.000 2.619 79 D HA 0.357 4.997 4.640 -0.001 0.000 0.241 79 D C -1.984 174.391 176.300 0.124 0.000 1.087 79 D CA -2.310 51.754 54.000 0.107 0.000 0.851 79 D CB 2.192 43.061 40.800 0.115 0.000 1.474 79 D HN -0.198 nan 8.370 nan 0.000 0.478 80 P HA -0.131 nan 4.420 nan 0.000 0.221 80 P C 0.918 178.328 177.300 0.184 0.000 1.145 80 P CA 1.029 64.208 63.100 0.132 0.000 0.795 80 P CB 0.144 31.909 31.700 0.108 0.000 0.775 81 S N -0.189 115.631 115.700 0.201 0.000 2.395 81 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 81 S C 1.512 176.280 174.600 0.281 0.000 1.027 81 S CA 1.254 59.621 58.200 0.278 0.000 0.965 81 S CB -1.063 62.313 63.200 0.294 0.000 0.812 81 S HN 0.225 nan 8.310 nan 0.000 0.482 82 N N 1.413 120.222 118.700 0.181 0.000 2.159 82 N HA 0.388 5.127 4.740 -0.001 0.000 0.217 82 N C 0.136 175.705 175.510 0.098 0.000 1.223 82 N CA 0.205 53.268 53.050 0.021 0.000 0.896 82 N CB -0.129 38.439 38.487 0.135 0.000 1.064 82 N HN 0.486 nan 8.380 nan 0.000 0.518 83 A N 0.150 123.048 122.820 0.130 0.000 2.566 83 A HA 0.493 4.812 4.320 -0.001 0.000 0.245 83 A C 1.567 179.158 177.584 0.012 0.000 1.056 83 A CA 0.700 52.797 52.037 0.100 0.000 0.757 83 A CB -0.809 18.247 19.000 0.093 0.000 0.979 83 A HN 0.946 nan 8.150 nan 0.000 0.508 84 G N 1.119 109.871 108.800 -0.081 0.000 2.313 84 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.215 84 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.215 84 G C 0.931 175.684 174.900 -0.245 0.000 1.023 84 G CA 0.256 45.270 45.100 -0.142 0.000 0.626 84 G HN 0.767 nan 8.290 nan 0.000 0.503 85 L N 2.171 123.196 121.223 -0.330 0.000 2.265 85 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 85 L C 3.206 179.653 176.870 -0.705 0.000 1.117 85 L CA 1.930 56.481 54.840 -0.482 0.000 0.782 85 L CB -0.406 41.398 42.059 -0.426 0.000 0.914 85 L HN 0.628 nan 8.230 nan 0.000 0.441 86 Q N -0.060 119.129 119.800 -1.019 0.000 2.226 86 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 86 Q C 1.333 177.135 176.000 -0.330 0.000 0.975 86 Q CA 1.429 56.701 55.803 -0.885 0.000 0.866 86 Q CB -0.652 27.557 28.738 -0.881 0.000 0.915 86 Q HN 0.553 nan 8.270 nan 0.000 0.440 87 N N 1.223 119.776 118.700 -0.245 0.000 2.188 87 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 87 N C 1.916 177.385 175.510 -0.068 0.000 1.018 87 N CA 1.537 54.547 53.050 -0.066 0.000 0.858 87 N CB -0.409 38.079 38.487 0.001 0.000 0.989 87 N HN 0.538 nan 8.380 nan 0.000 0.426 88 G N 0.122 108.780 108.800 -0.238 0.000 2.394 88 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 88 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 88 G C 1.224 175.958 174.900 -0.278 0.000 1.165 88 G CA 0.141 45.053 45.100 -0.313 0.000 0.784 88 G HN 0.152 nan 8.290 nan 0.000 0.535 89 F N 1.280 121.125 119.950 -0.175 0.000 2.186 89 F HA 0.100 4.626 4.527 -0.001 0.000 0.299 89 F C 2.665 178.453 175.800 -0.021 0.000 1.090 89 F CA 1.171 59.115 58.000 -0.094 0.000 1.307 89 F CB -0.130 38.777 39.000 -0.155 0.000 1.019 89 F HN 0.057 nan 8.300 nan 0.000 0.489 90 K N -0.703 119.756 120.400 0.098 0.000 2.097 90 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 90 K C 2.048 178.633 176.600 -0.025 0.000 1.049 90 K CA 1.565 57.877 56.287 0.041 0.000 0.933 90 K CB -0.596 31.913 32.500 0.015 0.000 0.717 90 K HN 0.209 nan 8.250 nan 0.000 0.442 91 F N 1.742 121.529 119.950 -0.271 0.000 2.134 91 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 91 F C 1.610 177.255 175.800 -0.258 0.000 1.097 91 F CA 1.307 59.028 58.000 -0.466 0.000 1.264 91 F CB -0.071 38.447 39.000 -0.804 0.000 1.001 91 F HN -0.120 nan 8.300 nan 0.000 0.479 92 L N -0.110 121.201 121.223 0.147 0.000 2.395 92 L HA -0.077 4.262 4.340 -0.001 0.000 0.218 92 L C 2.177 179.096 176.870 0.081 0.000 1.130 92 L CA 0.605 55.525 54.840 0.134 0.000 0.826 92 L CB -0.682 41.529 42.059 0.254 0.000 0.941 92 L HN 0.184 nan 8.230 nan 0.000 0.451 93 E N 0.895 121.140 120.200 0.075 0.000 2.033 93 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 93 E C -0.588 176.022 176.600 0.017 0.000 1.011 93 E CA 1.611 58.061 56.400 0.084 0.000 0.815 93 E CB -1.008 28.723 29.700 0.052 0.000 0.755 93 E HN 0.442 nan 8.360 nan 0.000 0.451 94 P HA -0.142 nan 4.420 nan 0.000 0.220 94 P C 1.406 178.661 177.300 -0.075 0.000 1.148 94 P CA 1.121 64.157 63.100 -0.106 0.000 0.803 94 P CB -0.041 31.549 31.700 -0.183 0.000 0.782 95 I N -0.352 120.176 120.570 -0.070 0.000 2.252 95 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 95 I C 2.611 178.805 176.117 0.128 0.000 1.102 95 I CA 1.518 62.831 61.300 0.021 0.000 1.385 95 I CB -1.817 36.159 38.000 -0.041 0.000 1.064 95 I HN 0.122 nan 8.210 nan 0.000 0.414 96 H N 1.137 120.194 119.070 -0.023 0.000 2.423 96 H HA -0.120 4.436 4.556 -0.001 0.000 0.297 96 H C 2.129 177.412 175.328 -0.075 0.000 1.075 96 H CA 1.046 57.062 56.048 -0.053 0.000 1.342 96 H CB 0.398 30.143 29.762 -0.030 0.000 1.395 96 H HN 0.244 nan 8.280 nan 0.000 0.530 97 K N 0.250 120.670 120.400 0.033 0.000 2.097 97 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 97 K C 2.075 178.602 176.600 -0.122 0.000 1.050 97 K CA 1.254 57.501 56.287 -0.067 0.000 0.938 97 K CB 0.062 32.521 32.500 -0.069 0.000 0.718 97 K HN 0.398 nan 8.250 nan 0.000 0.442 98 E N 0.041 120.144 120.200 -0.162 0.000 2.152 98 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 98 E C -0.347 175.848 176.600 -0.675 0.000 0.983 98 E CA 0.724 56.874 56.400 -0.416 0.000 0.818 98 E CB 0.277 29.680 29.700 -0.495 0.000 0.758 98 E HN 0.142 nan 8.360 nan 0.000 0.467 99 F N 0.543 120.388 119.950 -0.175 0.000 2.523 99 F HA 0.300 4.826 4.527 -0.001 0.000 0.322 99 F C -1.881 173.621 175.800 -0.496 0.000 1.361 99 F CA -2.020 55.729 58.000 -0.418 0.000 1.151 99 F CB 1.611 40.208 39.000 -0.671 0.000 1.391 99 F HN -0.029 nan 8.300 nan 0.000 0.566 100 P HA -0.177 nan 4.420 nan 0.000 0.225 100 P C 1.421 178.703 177.300 -0.029 0.000 1.148 100 P CA 1.397 64.442 63.100 -0.092 0.000 0.779 100 P CB -0.053 31.613 31.700 -0.056 0.000 0.780 101 W N -0.264 121.102 121.300 0.109 0.000 2.595 101 W HA 0.174 4.834 4.660 -0.001 0.000 0.257 101 W C 0.818 177.409 176.519 0.120 0.000 1.267 101 W CA -0.484 56.914 57.345 0.088 0.000 1.300 101 W CB -1.266 28.227 29.460 0.054 0.000 1.120 101 W HN -0.151 nan 8.180 nan 0.000 0.618 102 I N 3.912 124.241 120.570 -0.401 0.000 2.529 102 I HA 0.030 4.199 4.170 -0.001 0.000 0.284 102 I C 1.098 177.229 176.117 0.023 0.000 1.082 102 I CA -0.124 61.035 61.300 -0.234 0.000 1.406 102 I CB 1.116 38.709 38.000 -0.678 0.000 1.405 102 I HN -0.118 nan 8.210 nan 0.000 0.548 103 S N 4.321 120.071 115.700 0.084 0.000 2.593 103 S HA 0.113 4.582 4.470 -0.001 0.000 0.269 103 S C 1.000 175.502 174.600 -0.165 0.000 1.334 103 S CA -0.417 57.791 58.200 0.012 0.000 1.015 103 S CB 1.553 64.746 63.200 -0.011 0.000 0.912 103 S HN 0.729 nan 8.310 nan 0.000 0.541 104 S N 2.265 117.834 115.700 -0.219 0.000 2.368 104 S HA -0.009 4.460 4.470 -0.001 0.000 0.225 104 S C 2.132 176.257 174.600 -0.792 0.000 1.030 104 S CA 1.231 59.071 58.200 -0.600 0.000 0.999 104 S CB -1.119 61.835 63.200 -0.411 0.000 0.844 104 S HN 0.958 nan 8.310 nan 0.000 0.459 105 G N 1.714 110.313 108.800 -0.335 0.000 2.418 105 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 105 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 105 G C 1.034 175.957 174.900 0.037 0.000 1.158 105 G CA 1.008 46.054 45.100 -0.089 0.000 0.771 105 G HN 0.373 nan 8.290 nan 0.000 0.545 106 D N -0.078 120.360 120.400 0.064 0.000 2.144 106 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 106 D C 2.362 178.807 176.300 0.242 0.000 0.984 106 D CA 0.427 54.656 54.000 0.382 0.000 0.834 106 D CB -0.250 40.850 40.800 0.500 0.000 0.955 106 D HN 0.232 nan 8.370 nan 0.000 0.465 107 L N -0.172 120.992 121.223 -0.099 0.000 2.027 107 L HA -0.054 4.285 4.340 -0.001 0.000 0.206 107 L C 2.096 178.983 176.870 0.028 0.000 1.074 107 L CA 1.461 56.183 54.840 -0.197 0.000 0.745 107 L CB -0.746 41.018 42.059 -0.493 0.000 0.898 107 L HN 0.021 nan 8.230 nan 0.000 0.433 108 F N -0.482 119.515 119.950 0.078 0.000 2.102 108 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 108 F C 2.697 178.559 175.800 0.103 0.000 1.105 108 F CA 0.918 58.984 58.000 0.111 0.000 1.239 108 F CB -0.693 38.452 39.000 0.242 0.000 0.991 108 F HN 0.307 nan 8.300 nan 0.000 0.474 109 S N 0.532 116.447 115.700 0.359 0.000 2.387 109 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 109 S C 1.797 176.506 174.600 0.181 0.000 1.026 109 S CA 0.786 59.172 58.200 0.310 0.000 0.972 109 S CB -0.874 62.586 63.200 0.433 0.000 0.814 109 S HN 0.286 nan 8.310 nan 0.000 0.477 110 L N 2.882 124.106 121.223 0.000 0.000 2.131 110 L HA 0.204 4.543 4.340 -0.001 0.000 0.210 110 L C 2.351 179.077 176.870 -0.239 0.000 1.092 110 L CA 1.691 56.246 54.840 -0.475 0.000 0.759 110 L CB -1.402 40.204 42.059 -0.755 0.000 0.903 110 L HN 0.392 nan 8.230 nan 0.000 0.435 111 G N -1.037 107.708 108.800 -0.091 0.000 2.422 111 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 111 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 111 G C 1.499 176.378 174.900 -0.035 0.000 1.146 111 G CA 0.584 45.636 45.100 -0.078 0.000 0.769 111 G HN 0.574 nan 8.290 nan 0.000 0.547 112 G N 0.309 109.165 108.800 0.094 0.000 2.404 112 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.215 112 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.215 112 G C 1.776 176.848 174.900 0.287 0.000 1.174 112 G CA 1.101 46.353 45.100 0.255 0.000 0.780 112 G HN 0.299 nan 8.290 nan 0.000 0.537 113 V N 1.138 121.206 119.914 0.258 0.000 2.295 113 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 113 V C 3.190 179.361 176.094 0.128 0.000 1.049 113 V CA 2.414 64.868 62.300 0.256 0.000 1.024 113 V CB -0.928 31.023 31.823 0.212 0.000 0.648 113 V HN 0.394 nan 8.190 nan 0.000 0.447 114 T N 0.354 114.880 114.554 -0.046 0.000 2.708 114 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 114 T C 2.065 176.641 174.700 -0.206 0.000 1.037 114 T CA 1.653 63.567 62.100 -0.309 0.000 1.146 114 T CB -0.477 67.977 68.868 -0.689 0.000 0.865 114 T HN 0.577 nan 8.240 nan 0.000 0.435 115 A N 1.051 123.785 122.820 -0.142 0.000 1.883 115 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 115 A C 2.615 180.152 177.584 -0.077 0.000 1.186 115 A CA 1.556 53.529 52.037 -0.108 0.000 0.624 115 A CB -1.135 17.811 19.000 -0.090 0.000 0.822 115 A HN 0.344 nan 8.150 nan 0.000 0.444 116 V N 0.101 119.960 119.914 -0.091 0.000 2.287 116 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 116 V C 2.695 178.649 176.094 -0.234 0.000 1.053 116 V CA 2.362 64.511 62.300 -0.252 0.000 1.027 116 V CB -0.952 30.621 31.823 -0.417 0.000 0.646 116 V HN 0.651 nan 8.190 nan 0.000 0.447 117 Q N -0.731 119.016 119.800 -0.088 0.000 2.079 117 Q HA -0.185 4.155 4.340 -0.001 0.000 0.200 117 Q C 2.306 178.331 176.000 0.043 0.000 0.974 117 Q CA 1.256 57.059 55.803 -0.000 0.000 0.840 117 Q CB -0.206 28.642 28.738 0.183 0.000 0.898 117 Q HN 0.589 nan 8.270 nan 0.000 0.430 118 E N 0.424 120.646 120.200 0.037 0.000 2.204 118 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 118 E C 1.395 178.018 176.600 0.038 0.000 0.989 118 E CA 0.865 57.289 56.400 0.039 0.000 0.824 118 E CB 0.002 29.688 29.700 -0.024 0.000 0.756 118 E HN 0.447 nan 8.360 nan 0.000 0.477 119 M N 0.130 119.743 119.600 0.021 0.000 2.608 119 M HA 0.035 4.514 4.480 -0.001 0.000 0.224 119 M C -0.260 176.096 176.300 0.093 0.000 1.204 119 M CA 0.292 55.628 55.300 0.059 0.000 0.984 119 M CB 0.028 32.670 32.600 0.070 0.000 1.691 119 M HN -0.042 nan 8.290 nan 0.000 0.469 120 Q N -1.295 118.548 119.800 0.073 0.000 2.493 120 Q HA -0.134 4.205 4.340 -0.001 0.000 0.260 120 Q C 0.475 176.548 176.000 0.122 0.000 0.905 120 Q CA 0.313 56.187 55.803 0.118 0.000 1.140 120 Q CB -2.212 26.624 28.738 0.163 0.000 1.435 120 Q HN 0.749 nan 8.270 nan 0.000 0.581 121 G N 1.110 109.822 108.800 -0.147 0.000 2.535 121 G HA2 0.531 4.491 3.960 -0.001 0.000 0.282 121 G HA3 0.531 4.491 3.960 -0.001 0.000 0.282 121 G C -2.209 172.279 174.900 -0.688 0.000 1.350 121 G CA -0.725 43.938 45.100 -0.729 0.000 1.039 121 G HN 0.050 nan 8.290 nan 0.000 0.509 122 P HA 0.213 nan 4.420 nan 0.000 0.274 122 P C -0.712 176.442 177.300 -0.243 0.000 1.237 122 P CA -0.467 62.343 63.100 -0.483 0.000 0.793 122 P CB 0.964 32.344 31.700 -0.533 0.000 0.977 123 K N 1.743 122.102 120.400 -0.068 0.000 2.350 123 K HA 0.319 4.638 4.320 -0.001 0.000 0.279 123 K C 0.226 176.829 176.600 0.005 0.000 1.027 123 K CA -0.121 56.163 56.287 -0.006 0.000 0.969 123 K CB 0.130 32.642 32.500 0.020 0.000 0.954 123 K HN 0.472 nan 8.250 nan 0.000 0.474 124 I N 5.549 126.162 120.570 0.073 0.000 2.382 124 I HA 0.200 4.369 4.170 -0.001 0.000 0.285 124 I C -2.216 173.990 176.117 0.149 0.000 1.007 124 I CA -2.401 58.971 61.300 0.120 0.000 1.142 124 I CB 1.627 39.768 38.000 0.235 0.000 1.289 124 I HN 0.137 nan 8.210 nan 0.000 0.453 125 P HA -0.015 nan 4.420 nan 0.000 0.268 125 P C -1.189 176.186 177.300 0.126 0.000 1.205 125 P CA 0.213 63.335 63.100 0.037 0.000 0.771 125 P CB 0.454 32.118 31.700 -0.060 0.000 0.858 126 W N 4.350 125.599 121.300 -0.086 0.000 3.022 126 W HA 0.473 5.133 4.660 -0.001 0.000 0.335 126 W C -1.051 175.348 176.519 -0.201 0.000 1.133 126 W CA -0.620 56.703 57.345 -0.037 0.000 1.219 126 W CB 1.682 31.278 29.460 0.227 0.000 1.409 126 W HN 0.219 nan 8.180 nan 0.000 0.507 127 R N 4.351 124.210 120.500 -1.069 0.000 2.637 127 R HA 0.615 4.954 4.340 -0.001 0.000 0.291 127 R C -0.195 175.176 176.300 -1.548 0.000 0.963 127 R CA -0.770 54.614 56.100 -1.192 0.000 0.901 127 R CB 1.274 30.939 30.300 -1.060 0.000 1.160 127 R HN 0.662 nan 8.270 nan 0.000 0.457 128 C N -0.752 117.832 119.300 -1.193 0.000 2.345 128 C HA 0.919 5.378 4.460 -0.001 0.000 0.369 128 C C 1.351 176.192 174.990 -0.247 0.000 1.273 128 C CA 0.539 59.080 59.018 -0.795 0.000 2.310 128 C CB 0.588 27.942 27.740 -0.642 0.000 2.219 128 C HN 1.049 nan 8.230 nan 0.000 0.587 129 G N 0.311 109.082 108.800 -0.047 0.000 2.260 129 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.179 129 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.179 129 G C 0.056 174.930 174.900 -0.043 0.000 1.002 129 G CA -0.334 44.777 45.100 0.018 0.000 0.677 129 G HN 0.943 nan 8.290 nan 0.000 0.486 130 R N 0.195 120.624 120.500 -0.117 0.000 2.623 130 R HA 0.444 4.783 4.340 -0.001 0.000 0.271 130 R C -0.208 175.815 176.300 -0.462 0.000 1.043 130 R CA 0.208 56.081 56.100 -0.379 0.000 1.083 130 R CB 1.188 31.344 30.300 -0.239 0.000 0.974 130 R HN 0.084 nan 8.270 nan 0.000 0.436 131 V N 3.134 122.483 119.914 -0.943 0.000 2.448 131 V HA 0.082 4.201 4.120 -0.001 0.000 0.295 131 V C -0.472 175.351 176.094 -0.451 0.000 1.025 131 V CA -0.930 61.069 62.300 -0.502 0.000 0.859 131 V CB 1.821 33.487 31.823 -0.261 0.000 0.988 131 V HN 0.677 nan 8.190 nan 0.000 0.431 132 D N 3.009 123.274 120.400 -0.226 0.000 2.493 132 D HA 0.255 4.894 4.640 -0.001 0.000 0.240 132 D C 0.671 176.903 176.300 -0.113 0.000 1.142 132 D CA 0.634 54.537 54.000 -0.161 0.000 0.872 132 D CB 0.877 41.628 40.800 -0.082 0.000 1.173 132 D HN 0.783 nan 8.370 nan 0.000 0.467 133 T N -0.056 114.434 114.554 -0.107 0.000 3.390 133 T HA 0.310 4.659 4.350 -0.001 0.000 0.351 133 T C -1.909 172.763 174.700 -0.046 0.000 1.759 133 T CA -1.463 60.611 62.100 -0.044 0.000 1.561 133 T CB 1.428 70.290 68.868 -0.009 0.000 1.011 133 T HN 0.106 nan 8.240 nan 0.000 0.689 134 P HA -0.174 nan 4.420 nan 0.000 0.221 134 P C 1.072 178.362 177.300 -0.017 0.000 1.145 134 P CA 1.160 64.243 63.100 -0.028 0.000 0.795 134 P CB 0.279 31.969 31.700 -0.017 0.000 0.775 135 E N -0.825 119.371 120.200 -0.006 0.000 2.435 135 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 135 E C 0.426 177.029 176.600 0.004 0.000 1.029 135 E CA 0.035 56.437 56.400 0.002 0.000 0.865 135 E CB -0.234 29.473 29.700 0.012 0.000 0.833 135 E HN 0.037 nan 8.360 nan 0.000 0.510 136 D N 1.443 121.842 120.400 -0.000 0.000 2.408 136 D HA 0.158 4.797 4.640 -0.001 0.000 0.261 136 D C -1.087 175.196 176.300 -0.027 0.000 1.190 136 D CA -0.336 53.668 54.000 0.006 0.000 0.910 136 D CB 1.293 42.118 40.800 0.041 0.000 1.097 136 D HN -0.131 nan 8.370 nan 0.000 0.522 137 T N 1.911 116.447 114.554 -0.029 0.000 2.882 137 T HA 0.384 4.733 4.350 -0.001 0.000 0.287 137 T C 0.149 174.833 174.700 -0.027 0.000 0.992 137 T CA -0.186 61.882 62.100 -0.053 0.000 1.076 137 T CB 1.457 70.301 68.868 -0.040 0.000 0.961 137 T HN 0.124 nan 8.240 nan 0.000 0.490 138 T N 5.562 120.103 114.554 -0.021 0.000 2.788 138 T HA 0.417 4.766 4.350 -0.001 0.000 0.296 138 T C -2.503 172.220 174.700 0.039 0.000 1.009 138 T CA -1.250 60.881 62.100 0.052 0.000 0.949 138 T CB 1.155 70.117 68.868 0.156 0.000 0.946 138 T HN 0.269 nan 8.240 nan 0.000 0.453 139 P HA 0.167 nan 4.420 nan 0.000 0.275 139 P C 0.529 177.791 177.300 -0.063 0.000 1.227 139 P CA -0.406 62.661 63.100 -0.054 0.000 0.781 139 P CB 0.672 32.355 31.700 -0.028 0.000 0.906 140 D N 1.002 121.330 120.400 -0.120 0.000 2.347 140 D HA -0.069 4.570 4.640 -0.001 0.000 0.213 140 D C -0.377 175.933 176.300 0.016 0.000 0.985 140 D CA 0.298 54.258 54.000 -0.066 0.000 0.879 140 D CB -0.954 39.858 40.800 0.020 0.000 0.919 140 D HN 0.173 nan 8.370 nan 0.000 0.526 141 N N 1.129 119.842 118.700 0.022 0.000 2.236 141 N HA 0.234 4.974 4.740 -0.001 0.000 0.274 141 N C 1.421 176.960 175.510 0.049 0.000 1.339 141 N CA 1.546 54.624 53.050 0.047 0.000 0.845 141 N CB -0.115 38.391 38.487 0.030 0.000 1.091 141 N HN 0.340 nan 8.380 nan 0.000 0.489 142 G N 1.792 110.638 108.800 0.076 0.000 2.180 142 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.263 142 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.263 142 G C 1.031 175.988 174.900 0.095 0.000 0.989 142 G CA 0.610 45.763 45.100 0.089 0.000 0.692 142 G HN 0.661 nan 8.290 nan 0.000 0.526 143 R N -1.394 119.141 120.500 0.058 0.000 2.265 143 R HA 0.335 4.674 4.340 -0.001 0.000 0.194 143 R C 0.849 177.216 176.300 0.111 0.000 0.931 143 R CA 0.026 56.154 56.100 0.048 0.000 1.032 143 R CB 0.301 30.578 30.300 -0.038 0.000 0.980 143 R HN 0.299 nan 8.270 nan 0.000 0.497 144 L N 2.590 123.816 121.223 0.006 0.000 2.352 144 L HA 0.419 4.758 4.340 -0.001 0.000 0.269 144 L C -2.060 174.747 176.870 -0.104 0.000 1.034 144 L CA -2.241 52.543 54.840 -0.093 0.000 0.806 144 L CB 1.069 42.896 42.059 -0.386 0.000 1.244 144 L HN -0.098 nan 8.230 nan 0.000 0.447 145 P HA 0.109 nan 4.420 nan 0.000 0.271 145 P C -0.934 176.370 177.300 0.007 0.000 1.218 145 P CA -0.447 62.353 63.100 -0.500 0.000 0.780 145 P CB 1.029 32.138 31.700 -0.985 0.000 0.901 146 D N 1.133 121.596 120.400 0.105 0.000 2.313 146 D HA 0.253 4.893 4.640 -0.001 0.000 0.247 146 D C 0.989 177.312 176.300 0.038 0.000 1.094 146 D CA -0.316 53.703 54.000 0.031 0.000 0.925 146 D CB 1.130 41.855 40.800 -0.126 0.000 1.188 146 D HN 0.369 nan 8.370 nan 0.000 0.430 147 A N 1.081 123.949 122.820 0.080 0.000 2.220 147 A HA -0.042 4.278 4.320 -0.001 0.000 0.211 147 A C 0.907 178.514 177.584 0.039 0.000 1.176 147 A CA 0.050 52.110 52.037 0.039 0.000 0.834 147 A CB 0.081 19.014 19.000 -0.113 0.000 0.868 147 A HN 0.508 nan 8.150 nan 0.000 0.488 148 D N -0.257 120.187 120.400 0.073 0.000 2.434 148 D HA 0.097 4.736 4.640 -0.001 0.000 0.232 148 D C 0.091 176.397 176.300 0.009 0.000 1.166 148 D CA 0.048 54.104 54.000 0.094 0.000 0.830 148 D CB 0.170 41.045 40.800 0.125 0.000 0.960 148 D HN 0.025 nan 8.370 nan 0.000 0.497 149 K N 0.644 121.018 120.400 -0.043 0.000 2.288 149 K HA 0.338 4.658 4.320 -0.001 0.000 0.234 149 K C 0.204 176.882 176.600 0.131 0.000 1.037 149 K CA -0.563 55.685 56.287 -0.066 0.000 0.914 149 K CB 1.001 33.212 32.500 -0.482 0.000 1.197 149 K HN 0.145 nan 8.250 nan 0.000 0.471 150 D N -1.445 119.072 120.400 0.195 0.000 2.564 150 D HA 0.356 4.995 4.640 -0.001 0.000 0.273 150 D C 0.813 177.301 176.300 0.313 0.000 1.192 150 D CA -0.578 53.566 54.000 0.240 0.000 1.080 150 D CB 0.110 41.030 40.800 0.201 0.000 1.160 150 D HN 0.322 nan 8.370 nan 0.000 0.607 151 A N -0.269 122.723 122.820 0.286 0.000 1.933 151 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 151 A C 1.608 179.385 177.584 0.323 0.000 1.175 151 A CA 1.739 53.992 52.037 0.360 0.000 0.628 151 A CB -0.830 18.349 19.000 0.299 0.000 0.814 151 A HN 0.583 nan 8.150 nan 0.000 0.444 152 D N -1.627 118.915 120.400 0.237 0.000 2.144 152 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 152 D C 1.678 178.131 176.300 0.254 0.000 0.984 152 D CA 1.636 55.754 54.000 0.197 0.000 0.834 152 D CB -0.424 40.469 40.800 0.156 0.000 0.955 152 D HN 0.657 nan 8.370 nan 0.000 0.465 153 Y N 1.884 122.301 120.300 0.194 0.000 2.145 153 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 153 Y C 2.237 178.315 175.900 0.297 0.000 1.145 153 Y CA 1.134 59.361 58.100 0.212 0.000 1.148 153 Y CB -0.343 38.223 38.460 0.175 0.000 0.981 153 Y HN -0.236 nan 8.280 nan 0.000 0.507 154 V N 1.184 121.327 119.914 0.382 0.000 2.287 154 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 154 V C 2.559 178.941 176.094 0.481 0.000 1.053 154 V CA 2.380 64.933 62.300 0.422 0.000 1.027 154 V CB -0.817 31.273 31.823 0.445 0.000 0.646 154 V HN 0.385 nan 8.190 nan 0.000 0.447 155 R N -0.224 120.532 120.500 0.426 0.000 2.083 155 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 155 R C 2.378 178.829 176.300 0.251 0.000 1.137 155 R CA 2.274 58.591 56.100 0.362 0.000 0.951 155 R CB -0.552 29.874 30.300 0.210 0.000 0.851 155 R HN 0.538 nan 8.270 nan 0.000 0.434 156 T N 0.677 115.326 114.554 0.158 0.000 2.708 156 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 156 T C 1.327 176.043 174.700 0.027 0.000 1.037 156 T CA 1.464 63.610 62.100 0.077 0.000 1.146 156 T CB -0.408 68.488 68.868 0.047 0.000 0.865 156 T HN 0.290 nan 8.240 nan 0.000 0.435 157 F N 1.319 121.163 119.950 -0.178 0.000 2.065 157 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 157 F C 1.679 177.398 175.800 -0.134 0.000 1.112 157 F CA 1.350 59.186 58.000 -0.273 0.000 1.212 157 F CB -0.607 38.084 39.000 -0.516 0.000 0.975 157 F HN 0.120 nan 8.300 nan 0.000 0.476 158 F N 0.690 120.698 119.950 0.097 0.000 2.546 158 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 158 F C 2.354 178.149 175.800 -0.008 0.000 1.120 158 F CA 1.115 59.158 58.000 0.073 0.000 1.456 158 F CB -0.623 38.514 39.000 0.228 0.000 1.088 158 F HN 0.118 nan 8.300 nan 0.000 0.572 159 Q N -0.368 119.497 119.800 0.108 0.000 2.224 159 Q HA -0.180 4.159 4.340 -0.001 0.000 0.203 159 Q C 2.265 178.249 176.000 -0.028 0.000 0.970 159 Q CA 0.807 56.649 55.803 0.064 0.000 0.865 159 Q CB -0.187 28.582 28.738 0.053 0.000 0.922 159 Q HN 0.362 nan 8.270 nan 0.000 0.445 160 R N 0.503 120.911 120.500 -0.153 0.000 2.189 160 R HA -0.046 4.293 4.340 -0.001 0.000 0.223 160 R C 1.246 177.420 176.300 -0.209 0.000 1.092 160 R CA 0.713 56.681 56.100 -0.219 0.000 0.989 160 R CB 0.150 30.230 30.300 -0.367 0.000 0.876 160 R HN 0.250 nan 8.270 nan 0.000 0.457 161 L N 0.559 121.756 121.223 -0.043 0.000 2.653 161 L HA 0.109 4.449 4.340 -0.001 0.000 0.231 161 L C 0.146 177.256 176.870 0.400 0.000 1.153 161 L CA -0.227 54.785 54.840 0.287 0.000 0.933 161 L CB -0.121 42.117 42.059 0.298 0.000 1.175 161 L HN 0.222 nan 8.230 nan 0.000 0.473 162 N N 1.108 119.949 118.700 0.234 0.000 2.740 162 N HA -0.194 4.546 4.740 -0.001 0.000 0.248 162 N C -0.504 175.123 175.510 0.195 0.000 1.062 162 N CA 0.724 53.894 53.050 0.201 0.000 0.704 162 N CB -0.367 38.279 38.487 0.264 0.000 0.968 162 N HN 0.104 nan 8.380 nan 0.000 0.547 163 M N 0.613 120.350 119.600 0.229 0.000 2.364 163 M HA 0.347 4.826 4.480 -0.001 0.000 0.334 163 M C 0.660 177.059 176.300 0.165 0.000 1.107 163 M CA -0.714 54.709 55.300 0.206 0.000 0.988 163 M CB 1.455 34.228 32.600 0.289 0.000 1.673 163 M HN 0.345 nan 8.290 nan 0.000 0.441 164 N N 0.959 119.728 118.700 0.115 0.000 2.538 164 N HA 0.254 4.993 4.740 -0.001 0.000 0.292 164 N C 0.144 175.726 175.510 0.119 0.000 1.262 164 N CA -0.389 52.725 53.050 0.107 0.000 0.976 164 N CB 0.331 38.866 38.487 0.079 0.000 1.161 164 N HN 0.356 nan 8.380 nan 0.000 0.598 165 D N -0.370 120.114 120.400 0.141 0.000 2.116 165 D HA -0.132 4.507 4.640 -0.001 0.000 0.193 165 D C 1.747 178.158 176.300 0.184 0.000 0.998 165 D CA 1.588 55.730 54.000 0.238 0.000 0.836 165 D CB -0.095 40.799 40.800 0.157 0.000 0.951 165 D HN 0.493 nan 8.370 nan 0.000 0.449 166 R N 0.388 120.961 120.500 0.122 0.000 2.096 166 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 166 R C 2.248 178.642 176.300 0.158 0.000 1.127 166 R CA 0.975 57.154 56.100 0.131 0.000 0.968 166 R CB -0.156 30.210 30.300 0.111 0.000 0.861 166 R HN 0.342 nan 8.270 nan 0.000 0.440 167 E N 0.141 120.396 120.200 0.092 0.000 2.106 167 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 167 E C 2.039 178.600 176.600 -0.065 0.000 0.984 167 E CA 1.151 57.577 56.400 0.045 0.000 0.806 167 E CB 0.077 29.805 29.700 0.045 0.000 0.750 167 E HN 0.076 nan 8.360 nan 0.000 0.458 168 V N 0.754 120.567 119.914 -0.168 0.000 2.295 168 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 168 V C 2.300 178.186 176.094 -0.347 0.000 1.049 168 V CA 1.370 63.361 62.300 -0.514 0.000 1.024 168 V CB -0.330 31.184 31.823 -0.514 0.000 0.648 168 V HN 0.142 nan 8.190 nan 0.000 0.447 169 V N 0.305 120.146 119.914 -0.122 0.000 2.407 169 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 169 V C 2.672 178.944 176.094 0.296 0.000 1.055 169 V CA 1.928 64.260 62.300 0.052 0.000 1.049 169 V CB -1.162 30.742 31.823 0.137 0.000 0.662 169 V HN 0.551 nan 8.190 nan 0.000 0.455 170 A N -0.093 122.932 122.820 0.341 0.000 1.877 170 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 170 A C 2.222 180.033 177.584 0.379 0.000 1.186 170 A CA 1.737 53.988 52.037 0.357 0.000 0.620 170 A CB -0.569 18.561 19.000 0.217 0.000 0.822 170 A HN 0.481 nan 8.150 nan 0.000 0.443 171 L N -1.816 119.465 121.223 0.096 0.000 2.079 171 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 171 L C 2.706 179.476 176.870 -0.166 0.000 1.081 171 L CA 1.630 56.475 54.840 0.008 0.000 0.752 171 L CB -0.381 41.586 42.059 -0.153 0.000 0.896 171 L HN 0.389 nan 8.230 nan 0.000 0.433 172 M N 0.017 119.401 119.600 -0.359 0.000 2.446 172 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 172 M C 1.908 177.506 176.300 -1.170 0.000 1.066 172 M CA 1.178 56.015 55.300 -0.772 0.000 1.087 172 M CB -0.601 31.648 32.600 -0.585 0.000 1.406 172 M HN 0.166 nan 8.290 nan 0.000 0.459 173 G N -1.004 107.424 108.800 -0.619 0.000 2.535 173 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.218 173 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.218 173 G C 1.467 175.864 174.900 -0.839 0.000 1.122 173 G CA 0.714 45.306 45.100 -0.847 0.000 0.769 173 G HN 0.600 nan 8.290 nan 0.000 0.549 174 A N -0.011 122.405 122.820 -0.674 0.000 2.172 174 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 174 A C 1.739 178.911 177.584 -0.688 0.000 1.154 174 A CA 0.898 52.573 52.037 -0.604 0.000 0.701 174 A CB -0.654 18.171 19.000 -0.292 0.000 0.789 174 A HN 0.613 nan 8.150 nan 0.000 0.465 175 H N -1.005 117.367 119.070 -1.164 0.000 2.563 175 H HA 0.142 4.697 4.556 -0.001 0.000 0.272 175 H C 2.109 176.869 175.328 -0.947 0.000 1.005 175 H CA 0.061 55.191 56.048 -1.530 0.000 1.171 175 H CB 0.183 28.569 29.762 -2.293 0.000 1.351 175 H HN 0.600 nan 8.280 nan 0.000 0.602 176 A N 0.773 123.260 122.820 -0.555 0.000 2.066 176 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 176 A C 0.933 178.419 177.584 -0.162 0.000 1.157 176 A CA 0.372 52.239 52.037 -0.282 0.000 0.670 176 A CB -0.121 18.641 19.000 -0.397 0.000 0.804 176 A HN 0.205 nan 8.150 nan 0.000 0.453 177 L N -0.748 120.346 121.223 -0.214 0.000 2.326 177 L HA 0.553 4.892 4.340 -0.001 0.000 0.278 177 L C 1.333 178.267 176.870 0.107 0.000 1.092 177 L CA 0.135 54.943 54.840 -0.054 0.000 0.810 177 L CB 0.626 42.646 42.059 -0.065 0.000 1.153 177 L HN 0.554 nan 8.230 nan 0.000 0.439 178 G N 2.837 111.724 108.800 0.144 0.000 2.547 178 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.271 178 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.271 178 G C -0.546 174.500 174.900 0.243 0.000 1.209 178 G CA 0.444 45.664 45.100 0.200 0.000 0.959 178 G HN 1.007 nan 8.290 nan 0.000 0.563 179 K N -2.114 118.386 120.400 0.166 0.000 2.672 179 K HA 0.644 4.963 4.320 -0.001 0.000 0.295 179 K C -0.532 175.795 176.600 -0.455 0.000 1.042 179 K CA -0.249 55.894 56.287 -0.240 0.000 0.869 179 K CB 0.819 33.109 32.500 -0.349 0.000 1.541 179 K HN 1.351 nan 8.250 nan 0.000 0.396 180 T N -0.718 113.424 114.554 -0.687 0.000 2.909 180 T HA 0.443 4.793 4.350 -0.001 0.000 0.286 180 T C -0.717 173.701 174.700 -0.469 0.000 1.002 180 T CA -0.535 61.322 62.100 -0.404 0.000 1.074 180 T CB 0.439 69.112 68.868 -0.325 0.000 0.984 180 T HN 0.579 nan 8.240 nan 0.000 0.495 181 H N 1.761 120.820 119.070 -0.019 0.000 2.539 181 H HA 0.413 4.968 4.556 -0.001 0.000 0.332 181 H C 0.745 176.071 175.328 -0.004 0.000 1.031 181 H CA -0.970 55.063 56.048 -0.024 0.000 1.206 181 H CB 1.496 31.243 29.762 -0.025 0.000 1.446 181 H HN 0.465 nan 8.280 nan 0.000 0.496 182 L N 2.616 123.875 121.223 0.059 0.000 2.021 182 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 182 L C 1.611 178.497 176.870 0.027 0.000 1.074 182 L CA 1.952 56.802 54.840 0.017 0.000 0.760 182 L CB -0.215 41.835 42.059 -0.015 0.000 0.889 182 L HN 0.583 nan 8.230 nan 0.000 0.433 183 K N -0.998 119.427 120.400 0.042 0.000 2.442 183 K HA -0.082 4.237 4.320 -0.001 0.000 0.198 183 K C 1.506 178.133 176.600 0.044 0.000 1.042 183 K CA 0.734 57.038 56.287 0.029 0.000 0.958 183 K CB -0.131 32.379 32.500 0.017 0.000 0.766 183 K HN 0.409 nan 8.250 nan 0.000 0.474 184 N N 0.072 118.820 118.700 0.080 0.000 2.322 184 N HA -0.060 4.679 4.740 -0.001 0.000 0.186 184 N C 1.668 177.249 175.510 0.118 0.000 1.037 184 N CA 1.515 54.620 53.050 0.092 0.000 0.869 184 N CB 0.115 38.672 38.487 0.116 0.000 1.036 184 N HN 0.107 nan 8.380 nan 0.000 0.439 185 S N -1.822 113.971 115.700 0.154 0.000 2.540 185 S HA 0.369 4.839 4.470 -0.001 0.000 0.222 185 S C 1.175 175.837 174.600 0.104 0.000 1.008 185 S CA 0.432 58.752 58.200 0.200 0.000 0.939 185 S CB 0.959 64.356 63.200 0.329 0.000 0.865 185 S HN 0.419 nan 8.310 nan 0.000 0.499 186 G N 0.294 109.084 108.800 -0.018 0.000 2.132 186 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.234 186 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.234 186 G C -0.351 174.253 174.900 -0.493 0.000 0.989 186 G CA 0.207 45.167 45.100 -0.234 0.000 0.676 186 G HN 0.543 nan 8.290 nan 0.000 0.522 187 Y N -0.741 119.549 120.300 -0.016 0.000 2.512 187 Y HA 0.694 5.243 4.550 -0.001 0.000 0.348 187 Y C -0.017 175.818 175.900 -0.108 0.000 0.990 187 Y CA -1.274 56.789 58.100 -0.062 0.000 1.033 187 Y CB 2.352 40.774 38.460 -0.063 0.000 1.259 187 Y HN 0.167 nan 8.280 nan 0.000 0.461 188 E N 1.107 121.315 120.200 0.012 0.000 2.263 188 E HA 0.709 5.058 4.350 -0.001 0.000 0.268 188 E C -0.635 175.878 176.600 -0.145 0.000 0.884 188 E CA -0.289 56.059 56.400 -0.087 0.000 0.766 188 E CB 1.776 31.439 29.700 -0.061 0.000 1.196 188 E HN 0.927 nan 8.360 nan 0.000 0.416 189 G N 3.814 112.471 108.800 -0.239 0.000 2.375 189 G HA2 0.096 4.055 3.960 -0.001 0.000 0.663 189 G HA3 0.096 4.055 3.960 -0.001 0.000 0.663 189 G C -3.091 171.579 174.900 -0.383 0.000 1.391 189 G CA -0.512 44.451 45.100 -0.228 0.000 0.949 189 G HN 0.476 nan 8.290 nan 0.000 0.646 190 P HA 0.310 nan 4.420 nan 0.000 0.281 190 P C 0.350 177.566 177.300 -0.140 0.000 1.264 190 P CA -0.602 62.383 63.100 -0.191 0.000 0.824 190 P CB 1.178 32.865 31.700 -0.022 0.000 1.092 191 W N 0.549 121.828 121.300 -0.034 0.000 2.863 191 W HA 0.195 4.854 4.660 -0.002 0.000 0.258 191 W C 0.972 177.356 176.519 -0.224 0.000 1.298 191 W CA 0.664 58.011 57.345 0.004 0.000 1.451 191 W CB 0.429 29.927 29.460 0.064 0.000 1.107 191 W HN 0.494 nan 8.180 nan 0.000 0.641 192 G N -1.558 107.114 108.800 -0.213 0.000 2.706 192 G HA2 0.434 4.394 3.960 -0.001 0.000 0.307 192 G HA3 0.434 4.394 3.960 -0.001 0.000 0.307 192 G C 0.065 174.640 174.900 -0.542 0.000 1.307 192 G CA 0.096 44.741 45.100 -0.759 0.000 0.790 192 G HN -0.131 nan 8.290 nan 0.000 0.503 193 A N -0.930 121.672 122.820 -0.362 0.000 1.911 193 A HA 0.592 4.911 4.320 -0.001 0.000 0.212 193 A C 1.843 179.426 177.584 -0.003 0.000 1.189 193 A CA 1.792 53.811 52.037 -0.030 0.000 0.639 193 A CB -0.403 18.652 19.000 0.091 0.000 0.839 193 A HN 1.770 nan 8.150 nan 0.000 0.449 194 A N 0.822 123.629 122.820 -0.023 0.000 3.168 194 A HA 0.261 4.580 4.320 -0.001 0.000 0.260 194 A C 0.731 178.318 177.584 0.005 0.000 1.598 194 A CA -0.394 51.647 52.037 0.007 0.000 1.285 194 A CB -0.921 18.087 19.000 0.013 0.000 1.149 194 A HN 0.488 nan 8.150 nan 0.000 0.630 195 N N 1.713 120.423 118.700 0.017 0.000 2.182 195 N HA -0.220 4.519 4.740 -0.001 0.000 0.192 195 N C 0.571 176.106 175.510 0.042 0.000 1.007 195 N CA 1.853 54.926 53.050 0.038 0.000 0.873 195 N CB -0.017 38.502 38.487 0.053 0.000 0.998 195 N HN 0.869 nan 8.380 nan 0.000 0.436 196 N N -0.576 118.152 118.700 0.048 0.000 2.351 196 N HA 0.117 4.857 4.740 -0.001 0.000 0.254 196 N C -1.071 174.478 175.510 0.066 0.000 1.241 196 N CA -0.229 52.856 53.050 0.058 0.000 0.883 196 N CB 0.229 38.759 38.487 0.071 0.000 1.202 196 N HN -0.204 nan 8.380 nan 0.000 0.512 197 V N 1.101 121.051 119.914 0.061 0.000 2.531 197 V HA 0.392 4.511 4.120 -0.001 0.000 0.301 197 V C -1.025 175.129 176.094 0.101 0.000 1.034 197 V CA -1.002 61.355 62.300 0.095 0.000 0.865 197 V CB 1.653 33.528 31.823 0.087 0.000 0.995 197 V HN 0.206 nan 8.190 nan 0.000 0.424 198 F N 5.539 125.487 119.950 -0.004 0.000 2.438 198 F HA 0.550 5.076 4.527 -0.001 0.000 0.360 198 F C 0.739 176.632 175.800 0.155 0.000 1.118 198 F CA 0.497 58.472 58.000 -0.042 0.000 1.164 198 F CB 0.560 39.427 39.000 -0.223 0.000 1.131 198 F HN 0.715 nan 8.300 nan 0.000 0.527 199 T N 0.757 115.314 114.554 0.005 0.000 2.696 199 T HA 0.255 4.604 4.350 -0.001 0.000 0.291 199 T C 0.094 174.875 174.700 0.134 0.000 1.095 199 T CA -0.723 61.522 62.100 0.241 0.000 1.026 199 T CB 1.216 70.157 68.868 0.121 0.000 1.390 199 T HN 0.597 nan 8.240 nan 0.000 0.513 200 N N -0.733 118.076 118.700 0.182 0.000 2.322 200 N HA 0.099 4.838 4.740 -0.001 0.000 0.216 200 N C 1.131 176.620 175.510 -0.036 0.000 1.144 200 N CA -0.417 52.628 53.050 -0.008 0.000 0.830 200 N CB 0.204 38.748 38.487 0.096 0.000 1.034 200 N HN 0.703 nan 8.380 nan 0.000 0.484 201 E N 0.635 120.792 120.200 -0.072 0.000 2.160 201 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 201 E C 1.138 177.674 176.600 -0.107 0.000 0.991 201 E CA 0.910 57.269 56.400 -0.068 0.000 0.810 201 E CB -0.106 29.547 29.700 -0.078 0.000 0.742 201 E HN 0.555 nan 8.360 nan 0.000 0.466 202 F N 0.447 120.146 119.950 -0.420 0.000 2.091 202 F HA -0.292 4.234 4.527 -0.000 0.000 0.299 202 F C 1.589 177.116 175.800 -0.455 0.000 1.103 202 F CA 1.877 59.564 58.000 -0.521 0.000 1.228 202 F CB -0.524 37.946 39.000 -0.884 0.000 0.984 202 F HN 0.090 nan 8.300 nan 0.000 0.477 203 Y N -0.594 119.596 120.300 -0.184 0.000 2.263 203 Y HA -0.186 4.363 4.550 -0.002 0.000 0.292 203 Y C 2.400 178.205 175.900 -0.158 0.000 1.130 203 Y CA 0.527 58.490 58.100 -0.228 0.000 1.179 203 Y CB -0.675 37.707 38.460 -0.130 0.000 0.998 203 Y HN 0.028 nan 8.280 nan 0.000 0.532 204 L N 0.401 121.649 121.223 0.043 0.000 2.046 204 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 204 L C 1.763 178.664 176.870 0.052 0.000 1.077 204 L CA 1.644 56.508 54.840 0.041 0.000 0.747 204 L CB -1.291 40.791 42.059 0.039 0.000 0.896 204 L HN 0.348 nan 8.230 nan 0.000 0.432 205 N N 0.038 118.767 118.700 0.050 0.000 2.120 205 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 205 N C 2.049 177.791 175.510 0.387 0.000 1.024 205 N CA 0.852 54.026 53.050 0.208 0.000 0.852 205 N CB -0.366 38.269 38.487 0.246 0.000 1.003 205 N HN 0.260 nan 8.380 nan 0.000 0.424 206 L N 0.460 121.736 121.223 0.087 0.000 2.012 206 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 206 L C 2.012 178.970 176.870 0.147 0.000 1.073 206 L CA 1.073 55.900 54.840 -0.022 0.000 0.748 206 L CB -0.264 41.532 42.059 -0.438 0.000 0.891 206 L HN 0.152 nan 8.230 nan 0.000 0.431 207 L N -1.351 119.911 121.223 0.064 0.000 2.209 207 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 207 L C 1.783 178.703 176.870 0.082 0.000 1.094 207 L CA 1.112 55.982 54.840 0.050 0.000 0.790 207 L CB -0.362 41.703 42.059 0.010 0.000 0.932 207 L HN 0.338 nan 8.230 nan 0.000 0.447 208 N N -1.376 117.378 118.700 0.090 0.000 2.415 208 N HA 0.010 4.749 4.740 -0.001 0.000 0.174 208 N C 0.274 175.772 175.510 -0.020 0.000 1.048 208 N CA -0.151 52.922 53.050 0.039 0.000 0.895 208 N CB 0.535 39.040 38.487 0.030 0.000 1.036 208 N HN 0.182 nan 8.380 nan 0.000 0.449 209 E N 1.433 121.594 120.200 -0.065 0.000 2.374 209 E HA 0.087 4.437 4.350 -0.001 0.000 0.260 209 E C -0.829 175.473 176.600 -0.497 0.000 1.101 209 E CA 0.194 56.350 56.400 -0.407 0.000 0.907 209 E CB 0.621 29.805 29.700 -0.860 0.000 1.014 209 E HN 0.076 nan 8.360 nan 0.000 0.427 210 D N 1.660 121.773 120.400 -0.478 0.000 2.359 210 D HA 0.179 4.819 4.640 -0.001 0.000 0.230 210 D C -0.604 175.522 176.300 -0.289 0.000 1.118 210 D CA -0.129 53.726 54.000 -0.241 0.000 0.844 210 D CB 0.138 40.857 40.800 -0.135 0.000 1.059 210 D HN 0.152 nan 8.370 nan 0.000 0.493 211 W N 1.889 123.295 121.300 0.177 0.000 2.449 211 W HA 0.390 5.050 4.660 -0.000 0.000 0.331 211 W C 0.769 177.483 176.519 0.325 0.000 1.119 211 W CA -0.931 56.580 57.345 0.277 0.000 1.240 211 W CB 1.600 31.295 29.460 0.390 0.000 1.251 211 W HN -0.017 nan 8.180 nan 0.000 0.576 212 K N 2.988 123.692 120.400 0.506 0.000 2.471 212 K HA 0.413 4.732 4.320 -0.001 0.000 0.252 212 K C -1.578 174.974 176.600 -0.079 0.000 0.938 212 K CA -1.016 55.397 56.287 0.210 0.000 0.796 212 K CB 1.491 34.039 32.500 0.081 0.000 1.161 212 K HN 0.496 nan 8.250 nan 0.000 0.425 213 L N 4.155 125.024 121.223 -0.589 0.000 2.361 213 L HA 0.272 4.611 4.340 -0.001 0.000 0.278 213 L C -0.903 175.683 176.870 -0.474 0.000 1.113 213 L CA 1.001 55.220 54.840 -1.035 0.000 0.849 213 L CB 0.332 41.468 42.059 -1.539 0.000 1.155 213 L HN 0.708 nan 8.230 nan 0.000 0.452 214 E N 3.826 123.814 120.200 -0.353 0.000 2.429 214 E HA 0.415 4.764 4.350 -0.001 0.000 0.276 214 E C -1.235 175.268 176.600 -0.163 0.000 0.953 214 E CA -1.137 55.143 56.400 -0.199 0.000 0.787 214 E CB 1.784 31.412 29.700 -0.120 0.000 1.307 214 E HN 0.402 nan 8.360 nan 0.000 0.458 215 K N 1.609 121.937 120.400 -0.120 0.000 2.172 215 K HA 0.220 4.539 4.320 -0.001 0.000 0.276 215 K C -0.120 176.431 176.600 -0.082 0.000 1.013 215 K CA -0.475 55.752 56.287 -0.099 0.000 0.913 215 K CB 0.630 33.077 32.500 -0.088 0.000 1.055 215 K HN 0.441 nan 8.250 nan 0.000 0.461 216 N N 0.452 119.102 118.700 -0.083 0.000 2.495 216 N HA 0.061 4.800 4.740 -0.001 0.000 0.294 216 N C 0.055 175.519 175.510 -0.078 0.000 1.276 216 N CA -0.414 52.591 53.050 -0.074 0.000 0.973 216 N CB 0.282 38.725 38.487 -0.074 0.000 1.143 216 N HN 0.316 nan 8.380 nan 0.000 0.589 217 D N -1.499 118.859 120.400 -0.070 0.000 2.378 217 D HA 0.056 4.695 4.640 -0.001 0.000 0.227 217 D C 0.378 176.634 176.300 -0.072 0.000 1.012 217 D CA 0.566 54.529 54.000 -0.062 0.000 0.905 217 D CB -0.244 40.527 40.800 -0.049 0.000 0.895 217 D HN 0.638 nan 8.370 nan 0.000 0.532 218 A N 0.210 122.969 122.820 -0.101 0.000 2.508 218 A HA 0.178 4.497 4.320 -0.001 0.000 0.257 218 A C 0.972 178.484 177.584 -0.121 0.000 1.226 218 A CA -0.036 51.932 52.037 -0.115 0.000 0.947 218 A CB -0.109 18.794 19.000 -0.161 0.000 1.079 218 A HN 0.124 nan 8.150 nan 0.000 0.531 219 N N -0.494 118.142 118.700 -0.107 0.000 2.878 219 N HA -0.144 4.595 4.740 -0.001 0.000 0.247 219 N C -0.841 174.602 175.510 -0.112 0.000 1.021 219 N CA 1.034 54.028 53.050 -0.094 0.000 0.873 219 N CB -1.473 36.970 38.487 -0.073 0.000 1.128 219 N HN 0.519 nan 8.380 nan 0.000 0.571 220 N N 1.103 119.705 118.700 -0.163 0.000 2.487 220 N HA 0.202 4.941 4.740 -0.001 0.000 0.292 220 N C -0.581 174.871 175.510 -0.097 0.000 1.108 220 N CA -0.129 52.816 53.050 -0.177 0.000 0.956 220 N CB 0.883 39.109 38.487 -0.434 0.000 1.176 220 N HN 0.280 nan 8.380 nan 0.000 0.484 221 E N 0.958 121.138 120.200 -0.034 0.000 2.313 221 E HA 0.170 4.519 4.350 -0.001 0.000 0.276 221 E C -0.198 176.419 176.600 0.028 0.000 1.031 221 E CA -0.311 56.050 56.400 -0.064 0.000 0.857 221 E CB 0.854 30.483 29.700 -0.118 0.000 1.040 221 E HN 0.476 nan 8.360 nan 0.000 0.408 222 Q N 1.609 121.363 119.800 -0.077 0.000 2.482 222 Q HA 0.388 4.728 4.340 -0.001 0.000 0.286 222 Q C -1.544 174.356 176.000 -0.166 0.000 1.007 222 Q CA -1.052 54.749 55.803 -0.002 0.000 0.801 222 Q CB 0.950 29.785 28.738 0.161 0.000 1.455 222 Q HN 0.410 nan 8.270 nan 0.000 0.398 223 W N 1.657 122.926 121.300 -0.052 0.000 2.331 223 W HA 0.423 5.082 4.660 -0.002 0.000 0.306 223 W C -0.643 176.028 176.519 0.253 0.000 1.162 223 W CA 0.176 57.513 57.345 -0.014 0.000 1.232 223 W CB 1.092 30.385 29.460 -0.279 0.000 1.235 223 W HN 0.443 nan 8.180 nan 0.000 0.479 224 D N 1.501 122.180 120.400 0.465 0.000 2.342 224 D HA 0.408 5.048 4.640 -0.001 0.000 0.243 224 D C -0.316 176.163 176.300 0.298 0.000 1.019 224 D CA -0.422 53.809 54.000 0.385 0.000 0.864 224 D CB 1.997 42.878 40.800 0.136 0.000 1.315 224 D HN 0.255 nan 8.370 nan 0.000 0.468 225 S N -0.105 115.603 115.700 0.014 0.000 2.607 225 S HA 0.363 4.833 4.470 -0.001 0.000 0.303 225 S C 0.694 175.126 174.600 -0.279 0.000 1.086 225 S CA -0.769 57.213 58.200 -0.363 0.000 0.995 225 S CB 2.425 65.073 63.200 -0.919 0.000 1.084 225 S HN 0.270 nan 8.310 nan 0.000 0.507 226 K N 0.839 121.068 120.400 -0.286 0.000 2.362 226 K HA 0.020 4.339 4.320 -0.001 0.000 0.200 226 K C 1.544 177.963 176.600 -0.301 0.000 1.046 226 K CA 0.973 57.123 56.287 -0.230 0.000 0.952 226 K CB -0.255 32.136 32.500 -0.182 0.000 0.753 226 K HN 0.547 nan 8.250 nan 0.000 0.466 227 S N -0.185 115.224 115.700 -0.484 0.000 2.515 227 S HA 0.006 4.475 4.470 -0.001 0.000 0.231 227 S C 1.204 175.388 174.600 -0.694 0.000 0.987 227 S CA 0.852 58.645 58.200 -0.677 0.000 0.936 227 S CB 0.261 62.787 63.200 -1.124 0.000 0.766 227 S HN 0.617 nan 8.310 nan 0.000 0.528 228 G N 0.318 108.840 108.800 -0.463 0.000 2.134 228 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.209 228 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.209 228 G C -0.093 174.814 174.900 0.012 0.000 0.993 228 G CA -0.348 44.634 45.100 -0.197 0.000 0.669 228 G HN 0.556 nan 8.290 nan 0.000 0.519 229 Y N -0.753 119.546 120.300 -0.000 0.000 2.519 229 Y HA 0.748 5.297 4.550 -0.001 0.000 0.324 229 Y C 0.638 176.691 175.900 0.254 0.000 1.214 229 Y CA -1.098 57.065 58.100 0.106 0.000 1.260 229 Y CB 1.367 39.935 38.460 0.181 0.000 1.311 229 Y HN 0.336 nan 8.280 nan 0.000 0.505 230 M N 0.821 120.670 119.600 0.415 0.000 2.618 230 M HA 0.686 5.165 4.480 -0.001 0.000 0.281 230 M C -1.769 174.586 176.300 0.091 0.000 1.267 230 M CA -0.917 54.558 55.300 0.291 0.000 0.845 230 M CB 2.311 34.910 32.600 -0.002 0.000 1.732 230 M HN 0.372 nan 8.290 nan 0.000 0.461 231 M N 2.364 121.978 119.600 0.024 0.000 2.378 231 M HA 0.546 5.025 4.480 -0.001 0.000 0.289 231 M C -1.388 174.979 176.300 0.113 0.000 1.136 231 M CA -0.419 54.888 55.300 0.011 0.000 0.917 231 M CB 2.208 34.588 32.600 -0.366 0.000 1.669 231 M HN 0.915 nan 8.290 nan 0.000 0.461 232 L N 3.441 124.757 121.223 0.156 0.000 2.464 232 L HA 0.201 4.541 4.340 -0.001 0.000 0.264 232 L C -1.278 175.702 176.870 0.185 0.000 1.199 232 L CA -1.370 53.487 54.840 0.029 0.000 0.818 232 L CB 0.140 42.174 42.059 -0.041 0.000 1.102 232 L HN 0.440 nan 8.230 nan 0.000 0.473 233 P HA -0.150 nan 4.420 nan 0.000 0.218 233 P C 1.417 178.861 177.300 0.239 0.000 1.148 233 P CA 1.384 64.664 63.100 0.301 0.000 0.822 233 P CB 0.029 31.866 31.700 0.229 0.000 0.784 234 T N -3.914 110.749 114.554 0.182 0.000 2.867 234 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 234 T C 1.435 176.237 174.700 0.170 0.000 1.057 234 T CA 1.160 63.376 62.100 0.194 0.000 1.136 234 T CB -0.889 68.102 68.868 0.206 0.000 0.874 234 T HN 0.051 nan 8.240 nan 0.000 0.466 235 D N 0.376 120.896 120.400 0.200 0.000 2.097 235 D HA -0.051 4.589 4.640 -0.001 0.000 0.197 235 D C 1.735 178.036 176.300 0.003 0.000 0.984 235 D CA 1.051 55.180 54.000 0.215 0.000 0.826 235 D CB -0.497 40.525 40.800 0.370 0.000 0.973 235 D HN 0.448 nan 8.370 nan 0.000 0.460 236 Y N 1.947 122.130 120.300 -0.195 0.000 2.333 236 Y HA -0.231 4.318 4.550 -0.002 0.000 0.290 236 Y C 2.482 178.225 175.900 -0.261 0.000 1.144 236 Y CA 1.582 59.414 58.100 -0.447 0.000 1.228 236 Y CB -0.048 37.913 38.460 -0.832 0.000 0.985 236 Y HN -0.045 nan 8.280 nan 0.000 0.542 237 S N -0.400 115.321 115.700 0.034 0.000 2.442 237 S HA -0.184 4.286 4.470 -0.001 0.000 0.236 237 S C 1.747 176.383 174.600 0.061 0.000 1.007 237 S CA 1.271 59.524 58.200 0.088 0.000 0.965 237 S CB -0.918 62.402 63.200 0.200 0.000 0.773 237 S HN 0.554 nan 8.310 nan 0.000 0.504 238 L N 0.993 122.186 121.223 -0.051 0.000 2.362 238 L HA 0.146 4.486 4.340 -0.001 0.000 0.219 238 L C 2.145 178.980 176.870 -0.059 0.000 1.134 238 L CA 1.029 55.839 54.840 -0.050 0.000 0.807 238 L CB -0.650 41.325 42.059 -0.139 0.000 0.927 238 L HN 0.558 nan 8.230 nan 0.000 0.447 239 I N -5.410 115.012 120.570 -0.246 0.000 4.082 239 I HA 0.064 4.234 4.170 -0.001 0.000 0.337 239 I C 1.796 177.768 176.117 -0.242 0.000 1.352 239 I CA 0.094 61.223 61.300 -0.284 0.000 1.097 239 I CB 0.130 37.846 38.000 -0.475 0.000 1.048 239 I HN 0.096 nan 8.210 nan 0.000 0.393 240 Q N 1.265 120.961 119.800 -0.173 0.000 2.259 240 Q HA 0.085 4.425 4.340 -0.001 0.000 0.201 240 Q C 0.520 176.521 176.000 0.001 0.000 0.938 240 Q CA 0.501 56.264 55.803 -0.066 0.000 0.872 240 Q CB 0.385 29.134 28.738 0.018 0.000 0.971 240 Q HN 0.512 nan 8.270 nan 0.000 0.494 241 D N 1.218 121.644 120.400 0.044 0.000 2.312 241 D HA 0.027 4.667 4.640 -0.001 0.000 0.252 241 D C -1.706 174.590 176.300 -0.007 0.000 1.150 241 D CA -1.937 52.075 54.000 0.021 0.000 0.870 241 D CB 1.665 42.478 40.800 0.022 0.000 1.153 241 D HN -0.045 nan 8.370 nan 0.000 0.457 242 P HA -0.133 nan 4.420 nan 0.000 0.218 242 P C 0.855 178.127 177.300 -0.046 0.000 1.149 242 P CA 1.023 64.101 63.100 -0.037 0.000 0.817 242 P CB 0.509 32.187 31.700 -0.036 0.000 0.785 243 K N -0.800 119.546 120.400 -0.091 0.000 2.062 243 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 243 K C 2.528 179.120 176.600 -0.012 0.000 1.051 243 K CA 1.187 57.415 56.287 -0.097 0.000 0.941 243 K CB -0.566 31.825 32.500 -0.182 0.000 0.719 243 K HN 0.253 nan 8.250 nan 0.000 0.440 244 Y N 0.857 121.135 120.300 -0.036 0.000 2.200 244 Y HA -0.212 4.337 4.550 -0.002 0.000 0.290 244 Y C 2.390 178.249 175.900 -0.069 0.000 1.137 244 Y CA -0.035 58.041 58.100 -0.040 0.000 1.163 244 Y CB -0.028 38.421 38.460 -0.019 0.000 0.988 244 Y HN 0.008 nan 8.280 nan 0.000 0.518 245 L N -0.093 121.183 121.223 0.088 0.000 2.013 245 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 245 L C 2.275 179.120 176.870 -0.042 0.000 1.073 245 L CA 1.882 56.718 54.840 -0.007 0.000 0.753 245 L CB -0.905 41.133 42.059 -0.035 0.000 0.890 245 L HN -0.018 nan 8.230 nan 0.000 0.432 246 S N -0.382 115.291 115.700 -0.045 0.000 2.383 246 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 246 S C 1.937 176.453 174.600 -0.139 0.000 1.030 246 S CA 1.800 59.953 58.200 -0.078 0.000 1.002 246 S CB -0.474 62.686 63.200 -0.067 0.000 0.829 246 S HN 0.525 nan 8.310 nan 0.000 0.467 247 I N 0.838 121.317 120.570 -0.151 0.000 2.353 247 I HA -0.085 4.085 4.170 -0.001 0.000 0.248 247 I C 2.105 177.960 176.117 -0.437 0.000 1.119 247 I CA 0.627 61.728 61.300 -0.332 0.000 1.417 247 I CB -0.421 37.438 38.000 -0.235 0.000 1.078 247 I HN 0.127 nan 8.210 nan 0.000 0.421 248 V N 1.211 121.008 119.914 -0.195 0.000 2.343 248 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 248 V C 2.438 178.434 176.094 -0.164 0.000 1.051 248 V CA 1.875 64.107 62.300 -0.114 0.000 1.036 248 V CB -0.665 31.171 31.823 0.021 0.000 0.654 248 V HN 0.393 nan 8.190 nan 0.000 0.451 249 K N -0.294 120.023 120.400 -0.138 0.000 2.097 249 K HA -0.221 4.098 4.320 -0.001 0.000 0.206 249 K C 2.224 178.741 176.600 -0.138 0.000 1.049 249 K CA 1.607 57.830 56.287 -0.106 0.000 0.933 249 K CB -0.160 32.290 32.500 -0.083 0.000 0.717 249 K HN 0.558 nan 8.250 nan 0.000 0.442 250 E N 0.435 120.497 120.200 -0.230 0.000 2.031 250 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 250 E C 1.721 178.226 176.600 -0.159 0.000 0.994 250 E CA 1.341 57.602 56.400 -0.231 0.000 0.800 250 E CB -0.090 29.391 29.700 -0.365 0.000 0.752 250 E HN 0.442 nan 8.360 nan 0.000 0.447 251 Y N -0.357 119.774 120.300 -0.281 0.000 2.293 251 Y HA -0.097 4.452 4.550 -0.001 0.000 0.291 251 Y C 2.352 178.076 175.900 -0.292 0.000 1.137 251 Y CA 0.069 57.927 58.100 -0.404 0.000 1.202 251 Y CB 0.025 37.829 38.460 -1.094 0.000 0.990 251 Y HN 0.193 nan 8.280 nan 0.000 0.537 252 A N 0.071 122.847 122.820 -0.074 0.000 2.121 252 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 252 A C 1.542 179.140 177.584 0.023 0.000 1.154 252 A CA 1.271 53.325 52.037 0.027 0.000 0.679 252 A CB -0.295 18.727 19.000 0.037 0.000 0.795 252 A HN 0.416 nan 8.150 nan 0.000 0.458 253 N N -0.477 118.228 118.700 0.008 0.000 2.187 253 N HA 0.056 4.796 4.740 -0.001 0.000 0.212 253 N C -1.040 174.487 175.510 0.028 0.000 1.152 253 N CA 0.176 53.233 53.050 0.012 0.000 0.872 253 N CB 0.850 39.334 38.487 -0.006 0.000 1.025 253 N HN 0.309 nan 8.380 nan 0.000 0.514 254 D N 0.657 121.093 120.400 0.061 0.000 2.411 254 D HA 0.127 4.766 4.640 -0.001 0.000 0.239 254 D C 0.774 177.148 176.300 0.123 0.000 1.307 254 D CA -0.143 53.905 54.000 0.079 0.000 0.930 254 D CB 0.758 41.614 40.800 0.093 0.000 1.395 254 D HN -0.089 nan 8.370 nan 0.000 0.536 255 Q N 0.921 120.756 119.800 0.059 0.000 2.096 255 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 255 Q C 0.931 176.902 176.000 -0.048 0.000 0.982 255 Q CA 1.644 57.458 55.803 0.019 0.000 0.850 255 Q CB 0.200 28.860 28.738 -0.129 0.000 0.901 255 Q HN 0.428 nan 8.270 nan 0.000 0.422 256 D N 0.591 120.957 120.400 -0.055 0.000 2.117 256 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 256 D C 1.817 178.177 176.300 0.100 0.000 0.987 256 D CA 1.165 55.150 54.000 -0.025 0.000 0.829 256 D CB 0.085 40.879 40.800 -0.010 0.000 0.961 256 D HN -0.068 nan 8.370 nan 0.000 0.460 257 K N -0.428 120.059 120.400 0.144 0.000 2.057 257 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 257 K C 1.912 178.663 176.600 0.252 0.000 1.049 257 K CA 1.066 57.478 56.287 0.208 0.000 0.931 257 K CB -0.923 31.724 32.500 0.245 0.000 0.714 257 K HN 0.222 nan 8.250 nan 0.000 0.440 258 F N 0.238 120.237 119.950 0.081 0.000 2.102 258 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 258 F C 1.704 177.591 175.800 0.146 0.000 1.105 258 F CA 1.418 59.304 58.000 -0.190 0.000 1.239 258 F CB -0.762 38.162 39.000 -0.128 0.000 0.991 258 F HN 0.073 nan 8.300 nan 0.000 0.474 259 F N 0.783 120.559 119.950 -0.290 0.000 2.095 259 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 259 F C 2.473 178.169 175.800 -0.173 0.000 1.104 259 F CA 1.368 59.179 58.000 -0.316 0.000 1.232 259 F CB -0.331 38.599 39.000 -0.117 0.000 0.987 259 F HN -0.073 nan 8.300 nan 0.000 0.475 260 K N -0.080 120.392 120.400 0.120 0.000 2.057 260 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 260 K C 1.473 178.091 176.600 0.031 0.000 1.049 260 K CA 1.670 57.998 56.287 0.068 0.000 0.931 260 K CB -0.271 32.278 32.500 0.082 0.000 0.714 260 K HN 0.159 nan 8.250 nan 0.000 0.440 261 D N 0.284 120.708 120.400 0.039 0.000 2.144 261 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 261 D C 1.578 177.867 176.300 -0.018 0.000 0.978 261 D CA 0.719 54.747 54.000 0.047 0.000 0.833 261 D CB -0.194 40.697 40.800 0.153 0.000 0.961 261 D HN 0.065 nan 8.370 nan 0.000 0.470 262 F N 1.121 120.920 119.950 -0.251 0.000 2.134 262 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 262 F C 2.505 178.215 175.800 -0.149 0.000 1.097 262 F CA 1.379 59.224 58.000 -0.259 0.000 1.264 262 F CB -0.314 38.343 39.000 -0.571 0.000 1.001 262 F HN -0.147 nan 8.300 nan 0.000 0.479 263 S N 0.087 115.737 115.700 -0.083 0.000 2.359 263 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 263 S C 2.121 176.668 174.600 -0.087 0.000 1.035 263 S CA 1.858 60.014 58.200 -0.074 0.000 1.018 263 S CB -0.363 62.816 63.200 -0.034 0.000 0.876 263 S HN 0.489 nan 8.310 nan 0.000 0.448 264 K N 0.681 121.038 120.400 -0.073 0.000 2.026 264 K HA 0.019 4.338 4.320 -0.001 0.000 0.208 264 K C 2.464 179.018 176.600 -0.077 0.000 1.048 264 K CA 1.214 57.466 56.287 -0.057 0.000 0.929 264 K CB -0.413 32.072 32.500 -0.026 0.000 0.713 264 K HN 0.432 nan 8.250 nan 0.000 0.439 265 A N 0.823 123.579 122.820 -0.107 0.000 1.930 265 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 265 A C 1.995 179.516 177.584 -0.104 0.000 1.175 265 A CA 1.084 53.063 52.037 -0.097 0.000 0.627 265 A CB -0.681 18.258 19.000 -0.103 0.000 0.815 265 A HN 0.336 nan 8.150 nan 0.000 0.443 266 F N 0.223 119.891 119.950 -0.469 0.000 2.146 266 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 266 F C 2.373 178.078 175.800 -0.158 0.000 1.096 266 F CA 1.723 59.475 58.000 -0.412 0.000 1.275 266 F CB 0.054 38.625 39.000 -0.716 0.000 1.008 266 F HN 0.411 nan 8.300 nan 0.000 0.480 267 E N 0.663 120.808 120.200 -0.092 0.000 2.077 267 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 267 E C 2.264 178.780 176.600 -0.140 0.000 0.989 267 E CA 1.381 57.710 56.400 -0.118 0.000 0.800 267 E CB -0.198 29.457 29.700 -0.075 0.000 0.746 267 E HN 0.367 nan 8.360 nan 0.000 0.452 268 K N 0.387 120.722 120.400 -0.108 0.000 2.032 268 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 268 K C 2.343 178.870 176.600 -0.122 0.000 1.048 268 K CA 1.406 57.634 56.287 -0.098 0.000 0.927 268 K CB -0.252 32.215 32.500 -0.054 0.000 0.712 268 K HN 0.173 nan 8.250 nan 0.000 0.441 269 L N 1.098 122.267 121.223 -0.089 0.000 2.012 269 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 269 L C 1.862 178.652 176.870 -0.133 0.000 1.073 269 L CA 1.551 56.364 54.840 -0.045 0.000 0.748 269 L CB -0.408 41.693 42.059 0.069 0.000 0.891 269 L HN 0.183 nan 8.230 nan 0.000 0.431 270 L N -0.585 120.511 121.223 -0.211 0.000 2.465 270 L HA -0.060 4.280 4.340 -0.001 0.000 0.224 270 L C 2.077 178.879 176.870 -0.113 0.000 1.145 270 L CA 1.310 56.052 54.840 -0.164 0.000 0.834 270 L CB -0.754 41.181 42.059 -0.205 0.000 0.944 270 L HN 0.411 nan 8.230 nan 0.000 0.451 271 E N -1.824 118.290 120.200 -0.143 0.000 2.526 271 E HA 0.095 4.444 4.350 -0.001 0.000 0.208 271 E C 0.085 176.535 176.600 -0.251 0.000 0.997 271 E CA -0.340 56.006 56.400 -0.089 0.000 0.961 271 E CB 0.323 30.040 29.700 0.029 0.000 1.030 271 E HN 0.326 nan 8.360 nan 0.000 0.483 272 N N 0.913 119.330 118.700 -0.472 0.000 2.357 272 N HA -0.028 4.711 4.740 -0.001 0.000 0.257 272 N C 1.002 175.821 175.510 -1.151 0.000 1.250 272 N CA 1.488 53.918 53.050 -1.033 0.000 0.862 272 N CB 1.057 38.597 38.487 -1.579 0.000 1.066 272 N HN 0.366 nan 8.380 nan 0.000 0.468 273 G N 1.532 109.814 108.800 -0.864 0.000 2.199 273 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.254 273 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.254 273 G C 0.139 174.942 174.900 -0.162 0.000 0.982 273 G CA -0.100 44.867 45.100 -0.221 0.000 0.632 273 G HN 0.550 nan 8.290 nan 0.000 0.529 274 I N 1.908 122.311 120.570 -0.278 0.000 2.359 274 I HA 0.414 4.584 4.170 -0.001 0.000 0.294 274 I C 0.093 175.926 176.117 -0.473 0.000 0.987 274 I CA -0.527 60.532 61.300 -0.402 0.000 1.225 274 I CB 1.829 39.531 38.000 -0.496 0.000 1.366 274 I HN -0.030 nan 8.210 nan 0.000 0.466 275 T N 6.341 120.611 114.554 -0.474 0.000 2.749 275 T HA 0.451 4.801 4.350 -0.001 0.000 0.287 275 T C -0.497 173.934 174.700 -0.448 0.000 0.970 275 T CA -0.219 61.681 62.100 -0.333 0.000 0.980 275 T CB 0.207 68.951 68.868 -0.206 0.000 0.924 275 T HN 0.105 nan 8.240 nan 0.000 0.456 276 F N 4.150 124.046 119.950 -0.090 0.000 2.385 276 F HA 0.398 4.924 4.527 -0.001 0.000 0.360 276 F C -1.722 174.031 175.800 -0.078 0.000 1.122 276 F CA -2.504 55.439 58.000 -0.096 0.000 1.090 276 F CB 0.510 39.430 39.000 -0.133 0.000 1.150 276 F HN 0.356 nan 8.300 nan 0.000 0.472 277 P HA 0.006 nan 4.420 nan 0.000 0.267 277 P C 0.852 178.174 177.300 0.037 0.000 1.200 277 P CA -0.246 62.876 63.100 0.037 0.000 0.772 277 P CB 0.791 32.506 31.700 0.025 0.000 0.855 278 K N 2.024 122.432 120.400 0.014 0.000 2.211 278 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 278 K C 0.691 177.286 176.600 -0.007 0.000 1.047 278 K CA 1.724 58.011 56.287 -0.000 0.000 0.935 278 K CB -0.100 32.397 32.500 -0.006 0.000 0.728 278 K HN 0.526 nan 8.250 nan 0.000 0.452 279 D N -0.293 120.107 120.400 0.000 0.000 2.342 279 D HA 0.080 4.719 4.640 -0.001 0.000 0.221 279 D C 0.055 176.354 176.300 -0.001 0.000 1.101 279 D CA -0.207 53.791 54.000 -0.002 0.000 0.837 279 D CB 0.047 40.849 40.800 0.004 0.000 0.938 279 D HN 0.189 nan 8.370 nan 0.000 0.508 280 A N 1.819 124.639 122.820 -0.000 0.000 2.366 280 A HA 0.461 4.781 4.320 -0.001 0.000 0.249 280 A C -1.788 175.758 177.584 -0.064 0.000 1.084 280 A CA -0.955 51.078 52.037 -0.006 0.000 0.794 280 A CB -0.225 18.799 19.000 0.042 0.000 1.034 280 A HN 0.144 nan 8.150 nan 0.000 0.491 281 P HA 0.139 nan 4.420 nan 0.000 0.269 281 P C -0.163 176.984 177.300 -0.256 0.000 1.215 281 P CA -0.158 62.874 63.100 -0.114 0.000 0.780 281 P CB 0.446 32.120 31.700 -0.044 0.000 0.898 282 S N 2.320 117.898 115.700 -0.203 0.000 2.584 282 S HA 0.187 4.656 4.470 -0.001 0.000 0.270 282 S C -2.006 172.346 174.600 -0.412 0.000 1.346 282 S CA -0.549 57.499 58.200 -0.253 0.000 1.018 282 S CB -0.881 62.225 63.200 -0.155 0.000 0.899 282 S HN 0.432 nan 8.310 nan 0.000 0.542 283 P HA 0.096 nan 4.420 nan 0.000 0.266 283 P C -0.821 176.307 177.300 -0.287 0.000 1.195 283 P CA 0.315 63.132 63.100 -0.472 0.000 0.768 283 P CB 0.161 31.653 31.700 -0.345 0.000 0.838 284 F N 2.353 122.176 119.950 -0.211 0.000 2.396 284 F HA 0.378 4.904 4.527 -0.001 0.000 0.343 284 F C 0.954 176.508 175.800 -0.410 0.000 1.104 284 F CA -0.705 57.115 58.000 -0.299 0.000 1.161 284 F CB 0.639 39.434 39.000 -0.341 0.000 1.146 284 F HN 0.029 nan 8.300 nan 0.000 0.522 285 I N 4.550 125.019 120.570 -0.169 0.000 2.437 285 I HA 0.203 4.372 4.170 -0.001 0.000 0.279 285 I C -0.788 175.250 176.117 -0.131 0.000 1.028 285 I CA -0.535 60.678 61.300 -0.145 0.000 1.142 285 I CB 0.532 38.486 38.000 -0.077 0.000 1.266 285 I HN 0.368 nan 8.210 nan 0.000 0.461 286 F N 4.907 124.906 119.950 0.082 0.000 2.429 286 F HA 0.281 4.807 4.527 -0.001 0.000 0.348 286 F C 0.966 176.592 175.800 -0.292 0.000 1.109 286 F CA -0.349 57.531 58.000 -0.200 0.000 1.232 286 F CB 0.428 39.022 39.000 -0.676 0.000 1.157 286 F HN 0.266 nan 8.300 nan 0.000 0.564 287 K N 1.104 121.460 120.400 -0.074 0.000 2.185 287 K HA 0.327 4.646 4.320 -0.001 0.000 0.271 287 K C 0.268 176.779 176.600 -0.149 0.000 1.013 287 K CA -0.657 55.594 56.287 -0.060 0.000 0.943 287 K CB 0.805 33.314 32.500 0.014 0.000 0.998 287 K HN 0.747 nan 8.250 nan 0.000 0.468 288 T N -0.952 113.613 114.554 0.018 0.000 2.788 288 T HA 0.146 4.496 4.350 -0.001 0.000 0.287 288 T C 1.552 176.348 174.700 0.159 0.000 1.007 288 T CA -0.672 61.530 62.100 0.169 0.000 1.005 288 T CB 0.453 69.417 68.868 0.160 0.000 1.012 288 T HN 0.452 nan 8.240 nan 0.000 0.530 289 L N -0.015 121.332 121.223 0.207 0.000 2.042 289 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 289 L C 3.075 180.001 176.870 0.094 0.000 1.076 289 L CA 1.845 56.767 54.840 0.136 0.000 0.749 289 L CB -0.659 41.468 42.059 0.114 0.000 0.893 289 L HN 0.894 nan 8.230 nan 0.000 0.432 290 E N 0.558 120.813 120.200 0.092 0.000 2.058 290 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 290 E C 1.958 178.596 176.600 0.063 0.000 0.997 290 E CA 1.537 57.980 56.400 0.072 0.000 0.801 290 E CB 0.046 29.790 29.700 0.073 0.000 0.746 290 E HN 0.493 nan 8.360 nan 0.000 0.450 291 E N -0.278 119.961 120.200 0.065 0.000 2.265 291 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 291 E C 1.776 178.405 176.600 0.048 0.000 0.996 291 E CA 0.802 57.234 56.400 0.053 0.000 0.832 291 E CB 0.097 29.826 29.700 0.050 0.000 0.756 291 E HN 0.376 nan 8.360 nan 0.000 0.491 292 Q N -0.977 118.855 119.800 0.053 0.000 2.319 292 Q HA 0.127 4.467 4.340 -0.001 0.000 0.202 292 Q C 0.842 176.870 176.000 0.045 0.000 0.896 292 Q CA 0.332 56.164 55.803 0.048 0.000 0.942 292 Q CB 1.156 29.925 28.738 0.051 0.000 1.083 292 Q HN 0.316 nan 8.270 nan 0.000 0.510 293 G N 1.262 110.090 108.800 0.047 0.000 2.198 293 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 293 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 293 G C -0.049 174.876 174.900 0.042 0.000 1.025 293 G CA 0.229 45.354 45.100 0.042 0.000 0.769 293 G HN 0.223 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.253 121.223 0.049 0.000 2.949 294 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 294 L CA 0.000 54.869 54.840 0.048 0.000 0.813 294 L CB 0.000 42.092 42.059 0.054 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502