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 1iu4_1_C DATA FIRST_RESID 1 DATA SEQUENCE DSDDRVTPPA EPLDRMPDPY RPSYGRAETV VNNYIRKWQQ VYSHRDGRKQ DATA SEQUENCE QMTEEQREWL SYGCVGVTWV NSGQYPTNRL AFASFDEDRF KNELKNGRPR DATA SEQUENCE SGETRAEFEG RVAKESFDEE KGFQRAREVA SVMNRALENA HDESAYLDNL DATA SEQUENCE KKELANGNDA LRNEDARSPF YSALRNTPSF KERNGGNHDP SRMKAVIYSK DATA SEQUENCE HFWSGQDRSS SADKRKYGDP DAFRPAPGTG LVDMSRDRNI PRSPTSPGEG DATA SEQUENCE FVNFDYGWFG AQTEADADKT VWTHGNHYHA PNGSLGAMHV YESKFRNWSE DATA SEQUENCE GYSDFDRGAY VITFIPKSWN TAPDKVKQGW P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 S N -0.047 115.647 115.700 -0.010 0.000 2.419 2 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 2 S C 1.020 175.607 174.600 -0.021 0.000 1.016 2 S CA 1.274 59.463 58.200 -0.020 0.000 0.974 2 S CB -0.026 63.157 63.200 -0.028 0.000 0.786 2 S HN 0.426 nan 8.310 nan 0.000 0.492 3 D N 1.779 122.176 120.400 -0.004 0.000 2.355 3 D HA 0.141 4.781 4.640 -0.001 0.000 0.218 3 D C -0.331 176.045 176.300 0.127 0.000 1.004 3 D CA 0.127 54.139 54.000 0.021 0.000 0.880 3 D CB -0.517 40.300 40.800 0.027 0.000 0.911 3 D HN 0.414 nan 8.370 nan 0.000 0.528 4 D N 1.176 121.629 120.400 0.087 0.000 2.703 4 D HA -0.149 4.490 4.640 -0.001 0.000 0.225 4 D C 0.877 177.290 176.300 0.188 0.000 1.119 4 D CA 0.499 54.561 54.000 0.104 0.000 0.845 4 D CB 0.511 41.334 40.800 0.038 0.000 1.182 4 D HN 0.038 nan 8.370 nan 0.000 0.493 5 R N 1.415 122.043 120.500 0.213 0.000 2.570 5 R HA 0.182 4.521 4.340 -0.001 0.000 0.277 5 R C -1.077 175.278 176.300 0.092 0.000 1.039 5 R CA -0.046 56.194 56.100 0.233 0.000 1.065 5 R CB 0.381 30.637 30.300 -0.073 0.000 0.964 5 R HN 0.155 nan 8.270 nan 0.000 0.428 6 V N 3.601 123.589 119.914 0.122 0.000 2.531 6 V HA 0.110 4.230 4.120 -0.001 0.000 0.301 6 V C 0.248 176.452 176.094 0.184 0.000 1.034 6 V CA -0.791 61.570 62.300 0.102 0.000 0.865 6 V CB 1.827 33.675 31.823 0.041 0.000 0.995 6 V HN 0.873 nan 8.190 nan 0.000 0.424 7 T N 6.767 121.363 114.554 0.071 0.000 2.799 7 T HA 0.296 4.646 4.350 -0.001 0.000 0.296 7 T C -2.061 172.653 174.700 0.024 0.000 0.947 7 T CA -0.890 61.227 62.100 0.028 0.000 1.141 7 T CB 0.687 69.534 68.868 -0.034 0.000 0.891 7 T HN 0.463 nan 8.240 nan 0.000 0.533 8 P HA 0.210 nan 4.420 nan 0.000 0.268 8 P C -2.367 174.892 177.300 -0.068 0.000 1.208 8 P CA -1.145 61.914 63.100 -0.067 0.000 0.777 8 P CB -0.217 31.342 31.700 -0.235 0.000 0.875 9 P HA 0.173 nan 4.420 nan 0.000 0.279 9 P C -0.887 176.360 177.300 -0.088 0.000 1.276 9 P CA -0.505 62.558 63.100 -0.061 0.000 0.801 9 P CB 0.520 32.195 31.700 -0.041 0.000 1.127 10 A N 1.287 124.055 122.820 -0.086 0.000 2.524 10 A HA 0.113 4.433 4.320 -0.001 0.000 0.250 10 A C 0.413 177.944 177.584 -0.088 0.000 1.078 10 A CA 0.056 52.036 52.037 -0.095 0.000 0.761 10 A CB -0.551 18.400 19.000 -0.082 0.000 1.012 10 A HN 0.380 nan 8.150 nan 0.000 0.500 11 E N 3.608 123.749 120.200 -0.099 0.000 2.081 11 E HA 0.288 4.638 4.350 -0.001 0.000 0.281 11 E C -2.497 174.054 176.600 -0.082 0.000 0.986 11 E CA -2.043 54.302 56.400 -0.091 0.000 0.796 11 E CB 0.529 30.166 29.700 -0.106 0.000 1.085 11 E HN 0.380 nan 8.360 nan 0.000 0.398 12 P HA -0.134 nan 4.420 nan 0.000 0.265 12 P C 1.101 178.358 177.300 -0.071 0.000 1.167 12 P CA 0.007 63.068 63.100 -0.065 0.000 0.760 12 P CB 0.677 32.344 31.700 -0.056 0.000 0.783 13 L N 3.383 124.566 121.223 -0.067 0.000 2.275 13 L HA -0.158 4.182 4.340 -0.001 0.000 0.215 13 L C 1.186 178.011 176.870 -0.076 0.000 1.119 13 L CA 2.403 57.197 54.840 -0.077 0.000 0.790 13 L CB -1.056 40.958 42.059 -0.076 0.000 0.919 13 L HN 0.430 nan 8.230 nan 0.000 0.443 14 D N -0.764 119.600 120.400 -0.060 0.000 2.310 14 D HA -0.192 4.448 4.640 -0.001 0.000 0.212 14 D C 1.360 177.626 176.300 -0.057 0.000 0.965 14 D CA 0.190 54.160 54.000 -0.050 0.000 0.879 14 D CB -0.163 40.615 40.800 -0.036 0.000 0.921 14 D HN 0.098 nan 8.370 nan 0.000 0.510 15 R N 0.477 120.932 120.500 -0.074 0.000 2.316 15 R HA 0.179 4.518 4.340 -0.001 0.000 0.314 15 R C -0.317 175.909 176.300 -0.123 0.000 1.069 15 R CA -0.206 55.844 56.100 -0.083 0.000 0.959 15 R CB 0.345 30.594 30.300 -0.085 0.000 0.987 15 R HN 0.049 nan 8.270 nan 0.000 0.446 16 M N 5.477 125.014 119.600 -0.106 0.000 2.409 16 M HA 0.396 4.875 4.480 -0.001 0.000 0.329 16 M C -2.024 174.145 176.300 -0.219 0.000 1.180 16 M CA -2.608 52.594 55.300 -0.163 0.000 1.053 16 M CB 1.203 33.781 32.600 -0.035 0.000 1.586 16 M HN 0.430 nan 8.290 nan 0.000 0.461 17 P HA 0.124 nan 4.420 nan 0.000 0.274 17 P C -0.955 176.278 177.300 -0.111 0.000 1.237 17 P CA -0.294 62.599 63.100 -0.346 0.000 0.793 17 P CB 0.345 31.683 31.700 -0.604 0.000 0.977 18 D N 2.164 122.551 120.400 -0.021 0.000 2.455 18 D HA 0.079 4.719 4.640 -0.001 0.000 0.241 18 D C -2.041 174.407 176.300 0.247 0.000 1.138 18 D CA -0.808 53.248 54.000 0.092 0.000 0.877 18 D CB -0.735 40.097 40.800 0.053 0.000 1.187 18 D HN 0.186 nan 8.370 nan 0.000 0.451 19 P HA -0.016 nan 4.420 nan 0.000 0.261 19 P C -0.860 176.677 177.300 0.395 0.000 1.173 19 P CA 0.681 63.972 63.100 0.319 0.000 0.760 19 P CB -0.048 31.763 31.700 0.185 0.000 0.783 20 Y N 0.503 120.909 120.300 0.178 0.000 2.689 20 Y HA 0.732 5.281 4.550 -0.000 0.000 0.333 20 Y C -0.797 175.168 175.900 0.109 0.000 1.190 20 Y CA -1.520 56.651 58.100 0.119 0.000 1.063 20 Y CB 1.580 40.098 38.460 0.096 0.000 1.294 20 Y HN 0.180 nan 8.280 nan 0.000 0.466 21 R N 0.866 121.442 120.500 0.126 0.000 2.451 21 R HA 0.507 4.846 4.340 -0.001 0.000 0.307 21 R C -3.425 172.916 176.300 0.068 0.000 0.965 21 R CA -1.847 54.285 56.100 0.053 0.000 0.865 21 R CB 1.871 32.214 30.300 0.070 0.000 1.174 21 R HN 0.422 nan 8.270 nan 0.000 0.455 22 P HA 0.151 nan 4.420 nan 0.000 0.275 22 P C -0.732 176.553 177.300 -0.026 0.000 1.227 22 P CA -0.259 62.867 63.100 0.044 0.000 0.781 22 P CB 1.231 32.963 31.700 0.054 0.000 0.906 23 S N 1.346 117.014 115.700 -0.054 0.000 2.543 23 S HA 0.433 4.903 4.470 -0.001 0.000 0.271 23 S C -0.889 173.567 174.600 -0.239 0.000 1.148 23 S CA -0.686 57.339 58.200 -0.291 0.000 0.914 23 S CB 0.475 63.395 63.200 -0.467 0.000 1.096 23 S HN 0.324 nan 8.310 nan 0.000 0.471 24 Y N 0.546 120.914 120.300 0.114 0.000 3.825 24 Y HA -0.144 4.405 4.550 -0.001 0.000 0.221 24 Y C 1.477 177.464 175.900 0.146 0.000 1.195 24 Y CA 1.479 59.650 58.100 0.118 0.000 1.699 24 Y CB -2.049 36.475 38.460 0.107 0.000 1.531 24 Y HN 2.230 nan 8.280 nan 0.000 0.640 25 G N -0.604 108.331 108.800 0.224 0.000 2.131 25 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.201 25 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.201 25 G C -0.076 174.986 174.900 0.270 0.000 1.000 25 G CA -0.049 45.196 45.100 0.240 0.000 0.680 25 G HN 0.671 nan 8.290 nan 0.000 0.514 26 R N -0.481 120.156 120.500 0.229 0.000 2.522 26 R HA 0.686 5.025 4.340 -0.001 0.000 0.273 26 R C -0.559 175.866 176.300 0.209 0.000 1.133 26 R CA 0.279 56.541 56.100 0.269 0.000 0.969 26 R CB 1.149 31.631 30.300 0.303 0.000 1.235 26 R HN 1.116 nan 8.270 nan 0.000 0.433 27 A N 3.080 126.046 122.820 0.243 0.000 2.374 27 A HA 0.679 4.998 4.320 -0.001 0.000 0.317 27 A C -1.338 176.328 177.584 0.136 0.000 1.094 27 A CA -0.596 51.596 52.037 0.258 0.000 0.765 27 A CB 1.820 21.014 19.000 0.323 0.000 1.268 27 A HN 0.677 nan 8.150 nan 0.000 0.438 28 E N 0.916 121.126 120.200 0.016 0.000 2.314 28 E HA 0.656 5.005 4.350 -0.001 0.000 0.272 28 E C -1.632 174.705 176.600 -0.439 0.000 0.884 28 E CA -0.215 55.940 56.400 -0.409 0.000 0.753 28 E CB 2.326 31.587 29.700 -0.731 0.000 1.213 28 E HN 0.610 nan 8.360 nan 0.000 0.432 29 T N 1.653 115.869 114.554 -0.563 0.000 2.853 29 T HA 0.324 4.673 4.350 -0.001 0.000 0.311 29 T C -0.987 173.315 174.700 -0.664 0.000 1.307 29 T CA -0.441 61.246 62.100 -0.689 0.000 1.019 29 T CB 1.258 69.420 68.868 -1.176 0.000 1.264 29 T HN 0.250 nan 8.240 nan 0.000 0.497 30 V N 4.422 123.878 119.914 -0.763 0.000 2.673 30 V HA 0.018 4.137 4.120 -0.001 0.000 0.303 30 V C 2.243 178.108 176.094 -0.383 0.000 1.046 30 V CA 0.415 62.242 62.300 -0.789 0.000 1.126 30 V CB 0.676 32.196 31.823 -0.504 0.000 0.934 30 V HN 0.874 nan 8.190 nan 0.000 0.487 31 V N 2.564 122.304 119.914 -0.291 0.000 2.313 31 V HA -0.348 3.772 4.120 -0.001 0.000 0.253 31 V C 1.924 177.910 176.094 -0.179 0.000 1.070 31 V CA 2.582 64.754 62.300 -0.214 0.000 1.057 31 V CB -1.236 30.392 31.823 -0.326 0.000 0.653 31 V HN 0.981 nan 8.190 nan 0.000 0.450 32 N N 0.773 119.360 118.700 -0.188 0.000 2.223 32 N HA -0.214 4.526 4.740 -0.001 0.000 0.185 32 N C 1.923 177.353 175.510 -0.133 0.000 1.016 32 N CA 1.715 54.678 53.050 -0.145 0.000 0.863 32 N CB -0.448 37.986 38.487 -0.088 0.000 0.983 32 N HN 0.750 nan 8.380 nan 0.000 0.429 33 N N 0.424 119.035 118.700 -0.149 0.000 2.251 33 N HA -0.137 4.602 4.740 -0.001 0.000 0.181 33 N C 1.739 177.179 175.510 -0.116 0.000 1.019 33 N CA 0.320 53.278 53.050 -0.152 0.000 0.862 33 N CB -0.062 38.313 38.487 -0.186 0.000 0.992 33 N HN 0.124 nan 8.380 nan 0.000 0.429 34 Y N 2.566 122.744 120.300 -0.204 0.000 2.081 34 Y HA -0.213 4.337 4.550 -0.001 0.000 0.280 34 Y C 2.344 178.214 175.900 -0.051 0.000 1.163 34 Y CA 1.749 59.794 58.100 -0.090 0.000 1.135 34 Y CB -0.509 37.903 38.460 -0.079 0.000 0.970 34 Y HN 0.053 nan 8.280 nan 0.000 0.498 35 I N -0.009 120.545 120.570 -0.026 0.000 2.147 35 I HA -0.505 3.665 4.170 -0.001 0.000 0.245 35 I C 2.455 178.503 176.117 -0.114 0.000 1.059 35 I CA 2.078 63.301 61.300 -0.128 0.000 1.320 35 I CB -0.617 37.279 38.000 -0.173 0.000 1.021 35 I HN 0.324 nan 8.210 nan 0.000 0.415 36 R N 0.660 121.056 120.500 -0.173 0.000 2.070 36 R HA -0.189 4.151 4.340 -0.001 0.000 0.233 36 R C 2.345 178.404 176.300 -0.402 0.000 1.137 36 R CA 1.363 57.314 56.100 -0.249 0.000 0.945 36 R CB -0.515 29.627 30.300 -0.264 0.000 0.845 36 R HN 0.378 nan 8.270 nan 0.000 0.430 37 K N 0.395 120.498 120.400 -0.494 0.000 2.015 37 K HA -0.250 4.069 4.320 -0.001 0.000 0.216 37 K C 1.954 178.296 176.600 -0.431 0.000 1.052 37 K CA 2.050 57.957 56.287 -0.633 0.000 0.937 37 K CB -0.322 31.934 32.500 -0.406 0.000 0.719 37 K HN 0.260 nan 8.250 nan 0.000 0.446 38 W N 1.835 122.795 121.300 -0.566 0.000 2.338 38 W HA -0.247 4.413 4.660 0.000 0.000 0.304 38 W C 2.020 178.385 176.519 -0.257 0.000 1.212 38 W CA 1.762 58.910 57.345 -0.328 0.000 1.264 38 W CB -0.023 29.251 29.460 -0.309 0.000 1.142 38 W HN 0.243 nan 8.180 nan 0.000 0.512 39 Q N -0.521 119.364 119.800 0.142 0.000 2.135 39 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 39 Q C 2.122 177.946 176.000 -0.293 0.000 0.981 39 Q CA 1.457 57.210 55.803 -0.085 0.000 0.856 39 Q CB -0.467 28.261 28.738 -0.018 0.000 0.902 39 Q HN 0.375 nan 8.270 nan 0.000 0.425 40 Q N -0.313 119.317 119.800 -0.285 0.000 2.311 40 Q HA -0.050 4.290 4.340 -0.001 0.000 0.203 40 Q C 1.992 177.890 176.000 -0.169 0.000 0.954 40 Q CA 1.310 56.985 55.803 -0.214 0.000 0.885 40 Q CB 0.425 29.110 28.738 -0.090 0.000 0.963 40 Q HN 0.486 nan 8.270 nan 0.000 0.471 41 V N -5.357 114.346 119.914 -0.351 0.000 3.431 41 V HA 0.162 4.282 4.120 -0.001 0.000 0.255 41 V C 1.105 176.965 176.094 -0.391 0.000 1.403 41 V CA 0.028 62.121 62.300 -0.344 0.000 1.101 41 V CB -0.422 31.077 31.823 -0.539 0.000 0.891 41 V HN 0.118 nan 8.190 nan 0.000 0.446 42 Y N 1.661 121.748 120.300 -0.355 0.000 2.430 42 Y HA 0.295 4.844 4.550 -0.001 0.000 0.248 42 Y C 2.563 177.914 175.900 -0.916 0.000 1.108 42 Y CA 0.497 58.260 58.100 -0.562 0.000 1.264 42 Y CB 0.589 38.593 38.460 -0.759 0.000 1.172 42 Y HN 0.304 nan 8.280 nan 0.000 0.520 43 S N -1.156 113.940 115.700 -1.006 0.000 2.561 43 S HA -0.046 4.424 4.470 -0.001 0.000 0.225 43 S C 0.332 174.639 174.600 -0.488 0.000 0.977 43 S CA -0.078 57.428 58.200 -1.156 0.000 0.926 43 S CB -0.755 61.927 63.200 -0.864 0.000 0.769 43 S HN 0.326 nan 8.310 nan 0.000 0.533 44 H N 1.529 120.415 119.070 -0.306 0.000 3.094 44 H HA 0.160 4.716 4.556 -0.001 0.000 0.320 44 H C 1.091 176.382 175.328 -0.060 0.000 1.000 44 H CA 0.564 56.527 56.048 -0.142 0.000 1.413 44 H CB 0.573 30.284 29.762 -0.085 0.000 1.405 44 H HN 0.356 nan 8.280 nan 0.000 0.586 45 R N 1.110 121.659 120.500 0.081 0.000 2.167 45 R HA 0.011 4.351 4.340 -0.001 0.000 0.195 45 R C -0.132 176.264 176.300 0.159 0.000 1.027 45 R CA 0.188 56.360 56.100 0.120 0.000 1.114 45 R CB 0.726 31.060 30.300 0.056 0.000 1.075 45 R HN 0.516 nan 8.270 nan 0.000 0.538 46 D N -0.008 120.457 120.400 0.109 0.000 2.863 46 D HA 0.199 4.839 4.640 -0.001 0.000 0.323 46 D C 0.137 176.488 176.300 0.084 0.000 1.286 46 D CA 0.150 54.210 54.000 0.101 0.000 0.921 46 D CB 1.008 41.854 40.800 0.077 0.000 1.024 46 D HN 0.488 nan 8.370 nan 0.000 0.505 47 G N 2.088 110.946 108.800 0.096 0.000 2.205 47 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.269 47 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.269 47 G C 0.682 175.684 174.900 0.170 0.000 0.977 47 G CA 0.600 45.752 45.100 0.088 0.000 0.652 47 G HN 0.478 nan 8.290 nan 0.000 0.539 48 R N 0.496 121.083 120.500 0.145 0.000 2.514 48 R HA 0.525 4.864 4.340 -0.001 0.000 0.301 48 R C 0.393 176.673 176.300 -0.033 0.000 0.962 48 R CA -0.871 55.289 56.100 0.100 0.000 0.882 48 R CB 0.711 31.031 30.300 0.034 0.000 1.143 48 R HN 0.191 nan 8.270 nan 0.000 0.452 49 K N 2.679 122.944 120.400 -0.226 0.000 2.518 49 K HA -0.040 4.280 4.320 -0.001 0.000 0.276 49 K C -0.326 176.120 176.600 -0.256 0.000 0.974 49 K CA 0.507 56.500 56.287 -0.490 0.000 0.986 49 K CB 0.451 32.675 32.500 -0.459 0.000 0.901 49 K HN 0.496 nan 8.250 nan 0.000 0.497 50 Q N 1.884 121.527 119.800 -0.262 0.000 2.372 50 Q HA 0.123 4.463 4.340 -0.001 0.000 0.273 50 Q C -0.949 175.023 176.000 -0.047 0.000 1.078 50 Q CA -0.710 55.016 55.803 -0.127 0.000 0.806 50 Q CB 2.255 30.932 28.738 -0.101 0.000 1.332 50 Q HN 0.548 nan 8.270 nan 0.000 0.435 51 Q N 2.403 122.180 119.800 -0.039 0.000 2.314 51 Q HA 0.267 4.606 4.340 -0.001 0.000 0.258 51 Q C -0.441 175.563 176.000 0.007 0.000 0.954 51 Q CA -0.132 55.660 55.803 -0.018 0.000 0.890 51 Q CB 0.898 29.601 28.738 -0.058 0.000 1.210 51 Q HN 0.654 nan 8.270 nan 0.000 0.410 52 M N 4.096 123.706 119.600 0.015 0.000 2.269 52 M HA 0.033 4.513 4.480 -0.001 0.000 0.350 52 M C -0.102 176.070 176.300 -0.213 0.000 1.429 52 M CA 0.111 55.318 55.300 -0.155 0.000 1.063 52 M CB 0.524 32.870 32.600 -0.425 0.000 1.841 52 M HN 0.832 nan 8.290 nan 0.000 0.455 53 T N 1.107 115.509 114.554 -0.254 0.000 2.813 53 T HA 0.085 4.434 4.350 -0.001 0.000 0.297 53 T C 1.052 175.570 174.700 -0.303 0.000 1.036 53 T CA -0.680 61.264 62.100 -0.260 0.000 1.044 53 T CB 0.973 69.671 68.868 -0.283 0.000 0.993 53 T HN 0.774 nan 8.240 nan 0.000 0.535 54 E N 0.702 120.755 120.200 -0.246 0.000 2.055 54 E HA -0.274 4.075 4.350 -0.001 0.000 0.209 54 E C 1.891 178.296 176.600 -0.324 0.000 1.036 54 E CA 2.267 58.526 56.400 -0.234 0.000 0.849 54 E CB -0.523 29.075 29.700 -0.169 0.000 0.767 54 E HN 0.966 nan 8.360 nan 0.000 0.461 55 E N -0.118 119.837 120.200 -0.409 0.000 2.097 55 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 55 E C 2.224 178.196 176.600 -1.046 0.000 1.000 55 E CA 1.537 57.545 56.400 -0.654 0.000 0.804 55 E CB -0.026 29.240 29.700 -0.722 0.000 0.740 55 E HN 0.324 nan 8.360 nan 0.000 0.454 56 Q N -0.324 118.937 119.800 -0.900 0.000 2.167 56 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 56 Q C 2.236 177.906 176.000 -0.549 0.000 0.970 56 Q CA 1.037 56.327 55.803 -0.855 0.000 0.855 56 Q CB 0.046 28.367 28.738 -0.694 0.000 0.911 56 Q HN 0.195 nan 8.270 nan 0.000 0.438 57 R N 0.330 120.568 120.500 -0.437 0.000 2.096 57 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 57 R C 2.072 178.252 176.300 -0.200 0.000 1.127 57 R CA 0.903 56.819 56.100 -0.308 0.000 0.968 57 R CB -0.068 30.078 30.300 -0.257 0.000 0.861 57 R HN 0.250 nan 8.270 nan 0.000 0.440 58 E N -0.017 120.069 120.200 -0.190 0.000 2.023 58 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 58 E C 1.850 178.531 176.600 0.136 0.000 1.003 58 E CA 1.236 57.619 56.400 -0.029 0.000 0.809 58 E CB -0.148 29.535 29.700 -0.029 0.000 0.755 58 E HN 0.337 nan 8.360 nan 0.000 0.449 59 W N 0.933 121.985 121.300 -0.413 0.000 2.318 59 W HA -0.196 4.464 4.660 -0.001 0.000 0.313 59 W C 2.335 178.740 176.519 -0.190 0.000 1.221 59 W CA 0.427 57.317 57.345 -0.758 0.000 1.266 59 W CB -1.554 27.017 29.460 -1.483 0.000 1.150 59 W HN 0.164 nan 8.180 nan 0.000 0.496 60 L N 1.475 122.701 121.223 0.006 0.000 2.043 60 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 60 L C 2.604 179.525 176.870 0.084 0.000 1.075 60 L CA 2.671 57.502 54.840 -0.015 0.000 0.752 60 L CB -1.499 40.443 42.059 -0.195 0.000 0.891 60 L HN 0.092 nan 8.230 nan 0.000 0.432 61 S N -2.345 113.394 115.700 0.064 0.000 2.537 61 S HA -0.194 4.276 4.470 -0.001 0.000 0.240 61 S C 1.742 176.403 174.600 0.101 0.000 0.981 61 S CA 0.644 58.868 58.200 0.041 0.000 0.948 61 S CB -0.938 62.253 63.200 -0.015 0.000 0.759 61 S HN 0.565 nan 8.310 nan 0.000 0.531 62 Y N 2.165 122.608 120.300 0.240 0.000 2.546 62 Y HA 0.337 4.886 4.550 -0.001 0.000 0.287 62 Y C 2.008 178.123 175.900 0.358 0.000 1.158 62 Y CA 0.293 58.591 58.100 0.329 0.000 1.307 62 Y CB -0.147 38.548 38.460 0.391 0.000 1.036 62 Y HN 0.577 nan 8.280 nan 0.000 0.532 63 G N -0.569 108.464 108.800 0.387 0.000 2.826 63 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.233 63 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.233 63 G C 1.272 176.350 174.900 0.298 0.000 1.296 63 G CA -0.352 44.940 45.100 0.319 0.000 1.001 63 G HN 0.232 nan 8.290 nan 0.000 0.576 64 C N -0.102 119.427 119.300 0.381 0.000 2.336 64 C HA -0.012 4.447 4.460 -0.001 0.000 0.275 64 C C 2.817 178.040 174.990 0.389 0.000 1.175 64 C CA 1.959 61.262 59.018 0.475 0.000 1.771 64 C CB -1.721 26.392 27.740 0.623 0.000 2.030 64 C HN 0.941 nan 8.230 nan 0.000 0.442 65 V N 1.725 121.833 119.914 0.323 0.000 2.490 65 V HA -0.035 4.085 4.120 -0.001 0.000 0.250 65 V C 2.495 178.577 176.094 -0.020 0.000 1.061 65 V CA 2.312 64.525 62.300 -0.145 0.000 1.064 65 V CB -1.075 30.620 31.823 -0.213 0.000 0.670 65 V HN 0.691 nan 8.190 nan 0.000 0.461 66 G N -1.141 107.771 108.800 0.187 0.000 2.471 66 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 66 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 66 G C 1.656 176.580 174.900 0.040 0.000 1.125 66 G CA 1.131 46.352 45.100 0.203 0.000 0.775 66 G HN 0.506 nan 8.290 nan 0.000 0.548 67 V N 0.182 120.080 119.914 -0.027 0.000 2.725 67 V HA -0.024 4.096 4.120 -0.001 0.000 0.247 67 V C 2.754 178.682 176.094 -0.277 0.000 1.058 67 V CA 2.514 64.736 62.300 -0.130 0.000 1.080 67 V CB -0.453 31.322 31.823 -0.080 0.000 0.713 67 V HN 0.317 nan 8.190 nan 0.000 0.465 68 T N -0.201 114.227 114.554 -0.211 0.000 2.708 68 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 68 T C 1.417 175.950 174.700 -0.278 0.000 1.037 68 T CA 1.962 63.869 62.100 -0.320 0.000 1.146 68 T CB -0.499 68.123 68.868 -0.411 0.000 0.865 68 T HN 0.754 nan 8.240 nan 0.000 0.435 69 W N 2.101 123.131 121.300 -0.449 0.000 2.318 69 W HA -0.168 4.491 4.660 -0.002 0.000 0.313 69 W C 2.114 178.594 176.519 -0.065 0.000 1.221 69 W CA 0.399 57.535 57.345 -0.349 0.000 1.266 69 W CB -1.128 28.099 29.460 -0.387 0.000 1.150 69 W HN 0.047 nan 8.180 nan 0.000 0.496 70 V N 1.484 121.475 119.914 0.129 0.000 2.261 70 V HA -0.337 3.782 4.120 -0.001 0.000 0.246 70 V C 2.275 178.339 176.094 -0.050 0.000 1.047 70 V CA 2.328 64.632 62.300 0.006 0.000 1.015 70 V CB -1.098 30.569 31.823 -0.260 0.000 0.642 70 V HN 0.114 nan 8.190 nan 0.000 0.446 71 N N 0.602 119.162 118.700 -0.234 0.000 2.364 71 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 71 N C 1.974 177.413 175.510 -0.117 0.000 1.022 71 N CA 1.692 54.527 53.050 -0.359 0.000 0.883 71 N CB -0.181 37.532 38.487 -1.290 0.000 0.965 71 N HN 0.674 nan 8.380 nan 0.000 0.438 72 S N -1.781 113.900 115.700 -0.032 0.000 2.503 72 S HA 0.272 4.742 4.470 -0.001 0.000 0.215 72 S C 1.541 176.455 174.600 0.524 0.000 1.003 72 S CA 0.725 59.128 58.200 0.338 0.000 0.910 72 S CB 0.550 63.895 63.200 0.241 0.000 0.790 72 S HN 0.345 nan 8.310 nan 0.000 0.514 73 G N 1.232 110.291 108.800 0.432 0.000 2.253 73 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.251 73 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.251 73 G C -0.074 175.156 174.900 0.550 0.000 0.998 73 G CA 0.444 45.887 45.100 0.572 0.000 0.621 73 G HN 1.026 nan 8.290 nan 0.000 0.524 74 Q N -1.176 118.824 119.800 0.333 0.000 2.433 74 Q HA 0.712 5.051 4.340 -0.001 0.000 0.279 74 Q C -0.473 175.350 176.000 -0.295 0.000 1.105 74 Q CA -1.386 54.469 55.803 0.086 0.000 0.815 74 Q CB 1.606 30.398 28.738 0.091 0.000 1.403 74 Q HN 0.407 nan 8.270 nan 0.000 0.435 75 Y N 2.127 121.919 120.300 -0.846 0.000 2.511 75 Y HA 0.213 4.763 4.550 -0.000 0.000 0.332 75 Y C -1.988 173.493 175.900 -0.700 0.000 1.177 75 Y CA -1.435 55.841 58.100 -1.373 0.000 1.422 75 Y CB 0.889 38.422 38.460 -1.545 0.000 1.271 75 Y HN 0.552 nan 8.280 nan 0.000 0.550 76 P HA -0.071 nan 4.420 nan 0.000 0.256 76 P C 0.465 177.576 177.300 -0.314 0.000 1.189 76 P CA 0.687 63.398 63.100 -0.648 0.000 0.808 76 P CB 0.367 31.568 31.700 -0.832 0.000 0.793 77 T N -0.028 114.460 114.554 -0.110 0.000 3.023 77 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 77 T C 0.840 175.528 174.700 -0.021 0.000 1.093 77 T CA 0.445 62.518 62.100 -0.045 0.000 1.129 77 T CB -1.174 67.689 68.868 -0.008 0.000 0.899 77 T HN 0.418 nan 8.240 nan 0.000 0.491 78 N N 0.700 119.428 118.700 0.046 0.000 2.686 78 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 78 N C 0.905 176.392 175.510 -0.038 0.000 1.082 78 N CA 0.816 53.878 53.050 0.020 0.000 0.725 78 N CB -1.057 37.394 38.487 -0.059 0.000 1.009 78 N HN 0.517 nan 8.380 nan 0.000 0.545 79 R N 0.130 120.624 120.500 -0.009 0.000 2.193 79 R HA 0.081 4.421 4.340 -0.001 0.000 0.213 79 R C 0.029 176.307 176.300 -0.037 0.000 1.055 79 R CA 0.571 56.661 56.100 -0.016 0.000 0.995 79 R CB 0.145 30.449 30.300 0.007 0.000 0.893 79 R HN 0.294 nan 8.270 nan 0.000 0.459 80 L N 1.176 122.373 121.223 -0.043 0.000 2.301 80 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 80 L C -1.231 175.532 176.870 -0.177 0.000 1.022 80 L CA -0.373 54.415 54.840 -0.086 0.000 0.854 80 L CB 1.208 43.279 42.059 0.021 0.000 1.226 80 L HN 0.057 nan 8.230 nan 0.000 0.429 81 A N 4.003 126.641 122.820 -0.304 0.000 2.413 81 A HA 0.879 5.199 4.320 -0.001 0.000 0.307 81 A C -1.481 175.757 177.584 -0.577 0.000 1.087 81 A CA -0.418 51.447 52.037 -0.287 0.000 0.750 81 A CB 0.934 19.851 19.000 -0.138 0.000 1.296 81 A HN 0.472 nan 8.150 nan 0.000 0.423 82 F N 0.222 120.259 119.950 0.145 0.000 2.546 82 F HA 0.783 5.309 4.527 -0.000 0.000 0.320 82 F C 0.544 176.522 175.800 0.296 0.000 1.076 82 F CA -0.176 57.930 58.000 0.176 0.000 0.928 82 F CB 2.493 41.569 39.000 0.127 0.000 1.189 82 F HN 0.834 nan 8.300 nan 0.000 0.465 83 A N 0.809 123.885 122.820 0.426 0.000 2.532 83 A HA 0.817 5.136 4.320 -0.001 0.000 0.290 83 A C -1.027 176.756 177.584 0.331 0.000 1.143 83 A CA -0.701 51.614 52.037 0.463 0.000 0.728 83 A CB 1.534 20.863 19.000 0.548 0.000 1.317 83 A HN 0.799 nan 8.150 nan 0.000 0.414 84 S N -0.131 115.744 115.700 0.292 0.000 2.454 84 S HA 0.734 5.204 4.470 -0.001 0.000 0.306 84 S C -1.014 173.642 174.600 0.092 0.000 1.100 84 S CA -0.363 57.935 58.200 0.164 0.000 1.087 84 S CB 0.772 64.024 63.200 0.086 0.000 1.019 84 S HN 1.241 nan 8.310 nan 0.000 0.480 85 F N 2.847 122.678 119.950 -0.198 0.000 2.477 85 F HA 0.388 4.915 4.527 -0.001 0.000 0.335 85 F C -0.325 175.323 175.800 -0.253 0.000 1.130 85 F CA -0.773 56.975 58.000 -0.420 0.000 0.948 85 F CB 1.438 40.003 39.000 -0.724 0.000 1.154 85 F HN 0.668 nan 8.300 nan 0.000 0.439 86 D N 4.750 124.688 120.400 -0.770 0.000 2.346 86 D HA -0.019 4.620 4.640 -0.001 0.000 0.267 86 D C 0.927 176.933 176.300 -0.491 0.000 1.320 86 D CA 0.620 54.320 54.000 -0.500 0.000 0.951 86 D CB 0.862 41.474 40.800 -0.313 0.000 1.079 86 D HN 0.816 nan 8.370 nan 0.000 0.509 87 E N 2.316 122.455 120.200 -0.102 0.000 2.418 87 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 87 E C 0.844 177.532 176.600 0.146 0.000 1.026 87 E CA 0.608 57.092 56.400 0.140 0.000 0.862 87 E CB 0.386 30.201 29.700 0.192 0.000 0.799 87 E HN 0.478 nan 8.360 nan 0.000 0.518 88 D N -0.441 119.981 120.400 0.037 0.000 2.338 88 D HA -0.034 4.605 4.640 -0.001 0.000 0.224 88 D C 1.910 178.213 176.300 0.005 0.000 0.967 88 D CA 0.356 54.373 54.000 0.030 0.000 0.896 88 D CB 0.027 40.831 40.800 0.006 0.000 1.028 88 D HN -0.067 nan 8.370 nan 0.000 0.493 89 R N -0.342 120.134 120.500 -0.040 0.000 2.112 89 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 89 R C 2.243 178.532 176.300 -0.018 0.000 1.137 89 R CA 1.640 57.707 56.100 -0.055 0.000 0.944 89 R CB -0.882 29.349 30.300 -0.115 0.000 0.857 89 R HN 0.318 nan 8.270 nan 0.000 0.435 90 F N 1.770 121.619 119.950 -0.168 0.000 2.091 90 F HA -0.294 4.233 4.527 -0.001 0.000 0.299 90 F C 2.538 178.340 175.800 0.005 0.000 1.103 90 F CA 2.379 60.334 58.000 -0.076 0.000 1.228 90 F CB -0.233 38.793 39.000 0.043 0.000 0.984 90 F HN 0.028 nan 8.300 nan 0.000 0.477 91 K N 0.237 120.660 120.400 0.039 0.000 2.057 91 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 91 K C 1.740 178.288 176.600 -0.086 0.000 1.049 91 K CA 1.853 58.114 56.287 -0.044 0.000 0.931 91 K CB -0.317 32.234 32.500 0.084 0.000 0.714 91 K HN 0.309 nan 8.250 nan 0.000 0.440 92 N N 0.789 119.460 118.700 -0.049 0.000 2.396 92 N HA -0.100 4.639 4.740 -0.001 0.000 0.180 92 N C 1.404 176.898 175.510 -0.027 0.000 1.028 92 N CA 0.737 53.766 53.050 -0.036 0.000 0.893 92 N CB 0.086 38.561 38.487 -0.019 0.000 0.967 92 N HN 0.318 nan 8.380 nan 0.000 0.440 93 E N 0.943 121.114 120.200 -0.048 0.000 2.047 93 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 93 E C 2.007 178.678 176.600 0.117 0.000 0.987 93 E CA 0.351 56.768 56.400 0.028 0.000 0.799 93 E CB -0.192 29.466 29.700 -0.070 0.000 0.752 93 E HN 0.135 nan 8.360 nan 0.000 0.449 94 L N 1.763 122.908 121.223 -0.131 0.000 1.997 94 L HA -0.248 4.092 4.340 -0.001 0.000 0.216 94 L C 2.476 179.353 176.870 0.011 0.000 1.074 94 L CA 1.932 56.733 54.840 -0.064 0.000 0.763 94 L CB -0.762 41.125 42.059 -0.287 0.000 0.890 94 L HN 0.100 nan 8.230 nan 0.000 0.434 95 K N -1.566 118.816 120.400 -0.030 0.000 2.062 95 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 95 K C 1.234 177.817 176.600 -0.028 0.000 1.051 95 K CA 1.502 57.774 56.287 -0.026 0.000 0.941 95 K CB 0.124 32.608 32.500 -0.027 0.000 0.719 95 K HN 0.343 nan 8.250 nan 0.000 0.440 96 N N -0.340 118.350 118.700 -0.017 0.000 2.145 96 N HA 0.082 4.822 4.740 -0.001 0.000 0.219 96 N C 0.016 175.513 175.510 -0.022 0.000 1.266 96 N CA 0.150 53.184 53.050 -0.026 0.000 0.902 96 N CB 1.228 39.704 38.487 -0.019 0.000 1.078 96 N HN 0.151 nan 8.380 nan 0.000 0.513 97 G N 1.345 110.162 108.800 0.029 0.000 2.527 97 G HA2 0.342 4.301 3.960 -0.001 0.000 0.248 97 G HA3 0.342 4.301 3.960 -0.001 0.000 0.248 97 G C -0.046 174.697 174.900 -0.262 0.000 1.231 97 G CA -0.397 44.739 45.100 0.061 0.000 0.838 97 G HN 0.244 nan 8.290 nan 0.000 0.570 98 R N 2.034 122.377 120.500 -0.261 0.000 2.409 98 R HA 0.449 4.789 4.340 -0.001 0.000 0.313 98 R C -2.803 173.198 176.300 -0.499 0.000 0.953 98 R CA -1.758 54.080 56.100 -0.438 0.000 0.849 98 R CB 1.617 31.791 30.300 -0.212 0.000 1.171 98 R HN 0.249 nan 8.270 nan 0.000 0.458 99 P HA -0.050 nan 4.420 nan 0.000 0.266 99 P C -0.470 176.769 177.300 -0.102 0.000 1.193 99 P CA -0.056 62.804 63.100 -0.399 0.000 0.770 99 P CB 0.560 32.046 31.700 -0.356 0.000 0.836 100 R N 1.389 121.914 120.500 0.040 0.000 2.774 100 R HA 0.274 4.614 4.340 -0.001 0.000 0.269 100 R C 1.062 177.353 176.300 -0.014 0.000 1.068 100 R CA 0.052 56.161 56.100 0.015 0.000 1.180 100 R CB -0.064 30.263 30.300 0.045 0.000 1.077 100 R HN 0.563 nan 8.270 nan 0.000 0.513 101 S N -0.261 115.429 115.700 -0.017 0.000 3.973 101 S HA -0.210 4.260 4.470 -0.001 0.000 0.627 101 S C 0.801 175.389 174.600 -0.019 0.000 2.126 101 S CA 0.991 59.184 58.200 -0.013 0.000 4.069 101 S CB -1.253 61.946 63.200 -0.001 0.000 0.220 101 S HN 0.959 nan 8.310 nan 0.000 0.739 102 G N 1.622 110.413 108.800 -0.016 0.000 3.959 102 G HA2 0.446 4.406 3.960 -0.001 0.000 0.298 102 G HA3 0.446 4.406 3.960 -0.001 0.000 0.298 102 G C -0.315 174.566 174.900 -0.032 0.000 1.211 102 G CA -0.099 44.988 45.100 -0.022 0.000 1.001 102 G HN 0.502 nan 8.290 nan 0.000 0.561 103 E N 1.915 122.098 120.200 -0.029 0.000 2.417 103 E HA 0.120 4.469 4.350 -0.001 0.000 0.261 103 E C 0.963 177.534 176.600 -0.048 0.000 1.000 103 E CA 0.081 56.459 56.400 -0.036 0.000 0.919 103 E CB 0.739 30.456 29.700 0.028 0.000 0.955 103 E HN 0.418 nan 8.360 nan 0.000 0.455 104 T N 1.681 116.178 114.554 -0.095 0.000 2.813 104 T HA 0.137 4.486 4.350 -0.001 0.000 0.297 104 T C 1.384 176.084 174.700 0.000 0.000 1.036 104 T CA -0.845 61.220 62.100 -0.058 0.000 1.044 104 T CB 1.091 69.917 68.868 -0.069 0.000 0.993 104 T HN 0.374 nan 8.240 nan 0.000 0.535 105 R N 1.165 121.681 120.500 0.027 0.000 2.113 105 R HA -0.140 4.199 4.340 -0.001 0.000 0.244 105 R C 2.607 178.979 176.300 0.120 0.000 1.142 105 R CA 1.967 58.121 56.100 0.091 0.000 0.953 105 R CB -1.696 28.645 30.300 0.068 0.000 0.860 105 R HN 0.914 nan 8.270 nan 0.000 0.438 106 A N 0.469 123.339 122.820 0.082 0.000 2.172 106 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 106 A C 1.732 179.352 177.584 0.059 0.000 1.154 106 A CA 1.118 53.227 52.037 0.121 0.000 0.701 106 A CB -0.146 18.990 19.000 0.227 0.000 0.789 106 A HN 0.407 nan 8.150 nan 0.000 0.465 107 E N -1.921 118.218 120.200 -0.101 0.000 2.307 107 E HA 0.081 4.431 4.350 -0.001 0.000 0.195 107 E C 1.403 178.005 176.600 0.002 0.000 0.975 107 E CA -0.004 56.282 56.400 -0.190 0.000 0.878 107 E CB -0.117 29.336 29.700 -0.411 0.000 0.845 107 E HN 0.674 nan 8.360 nan 0.000 0.488 108 F N 2.686 122.595 119.950 -0.068 0.000 2.025 108 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 108 F C 2.084 177.894 175.800 0.017 0.000 1.132 108 F CA 1.889 59.871 58.000 -0.030 0.000 1.191 108 F CB 0.185 39.158 39.000 -0.046 0.000 0.963 108 F HN -0.053 nan 8.300 nan 0.000 0.481 109 E N -0.452 119.719 120.200 -0.048 0.000 2.106 109 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 109 E C 2.381 179.013 176.600 0.053 0.000 0.984 109 E CA 0.832 57.204 56.400 -0.047 0.000 0.806 109 E CB -0.627 29.125 29.700 0.086 0.000 0.750 109 E HN 0.598 nan 8.360 nan 0.000 0.458 110 G N 1.472 110.317 108.800 0.075 0.000 2.448 110 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 110 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 110 G C 1.585 176.517 174.900 0.054 0.000 1.127 110 G CA 0.557 45.713 45.100 0.093 0.000 0.766 110 G HN 0.100 nan 8.290 nan 0.000 0.552 111 R N 0.234 120.728 120.500 -0.010 0.000 2.080 111 R HA 0.035 4.374 4.340 -0.001 0.000 0.222 111 R C 2.790 179.047 176.300 -0.071 0.000 1.107 111 R CA 1.326 57.402 56.100 -0.040 0.000 0.980 111 R CB -0.396 29.874 30.300 -0.050 0.000 0.879 111 R HN 0.290 nan 8.270 nan 0.000 0.439 112 V N -0.027 119.750 119.914 -0.230 0.000 2.332 112 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 112 V C 2.237 178.472 176.094 0.236 0.000 1.055 112 V CA 1.897 64.116 62.300 -0.134 0.000 1.038 112 V CB -1.115 30.464 31.823 -0.406 0.000 0.651 112 V HN 0.383 nan 8.190 nan 0.000 0.450 113 A N 2.292 125.372 122.820 0.433 0.000 1.870 113 A HA -0.358 3.962 4.320 -0.001 0.000 0.219 113 A C 2.243 180.130 177.584 0.505 0.000 1.224 113 A CA 3.574 55.907 52.037 0.493 0.000 0.650 113 A CB -0.985 18.190 19.000 0.291 0.000 0.836 113 A HN 0.903 nan 8.150 nan 0.000 0.454 114 K N 0.065 120.639 120.400 0.290 0.000 2.211 114 K HA -0.033 4.286 4.320 -0.001 0.000 0.203 114 K C 1.431 178.181 176.600 0.251 0.000 1.050 114 K CA 1.860 58.312 56.287 0.276 0.000 0.945 114 K CB -0.329 32.166 32.500 -0.008 0.000 0.732 114 K HN 0.602 nan 8.250 nan 0.000 0.451 115 E N 0.403 120.686 120.200 0.138 0.000 2.427 115 E HA 0.016 4.366 4.350 -0.001 0.000 0.196 115 E C 1.090 177.695 176.600 0.009 0.000 1.028 115 E CA 0.577 57.008 56.400 0.052 0.000 0.864 115 E CB 0.167 29.864 29.700 -0.005 0.000 0.813 115 E HN 0.390 nan 8.360 nan 0.000 0.514 116 S N 0.345 116.035 115.700 -0.017 0.000 2.470 116 S HA 0.023 4.493 4.470 -0.001 0.000 0.225 116 S C 0.338 174.585 174.600 -0.589 0.000 1.006 116 S CA 0.149 58.105 58.200 -0.406 0.000 0.934 116 S CB -0.017 62.698 63.200 -0.809 0.000 0.778 116 S HN 0.099 nan 8.310 nan 0.000 0.517 117 F N 2.766 122.650 119.950 -0.110 0.000 2.572 117 F HA 0.216 4.743 4.527 -0.000 0.000 0.370 117 F C 0.766 176.556 175.800 -0.016 0.000 1.103 117 F CA -0.676 57.343 58.000 0.033 0.000 1.286 117 F CB 0.255 39.328 39.000 0.123 0.000 1.105 117 F HN -0.048 nan 8.300 nan 0.000 0.583 118 D N 3.261 123.753 120.400 0.152 0.000 2.381 118 D HA 0.113 4.753 4.640 -0.001 0.000 0.235 118 D C 0.647 177.068 176.300 0.202 0.000 1.068 118 D CA -0.196 53.876 54.000 0.120 0.000 0.832 118 D CB 1.050 41.879 40.800 0.049 0.000 1.101 118 D HN 0.533 nan 8.370 nan 0.000 0.515 119 E N 2.566 122.885 120.200 0.198 0.000 2.107 119 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 119 E C 1.168 177.971 176.600 0.337 0.000 0.982 119 E CA 0.891 57.479 56.400 0.313 0.000 0.809 119 E CB 0.403 30.231 29.700 0.213 0.000 0.756 119 E HN 0.602 nan 8.360 nan 0.000 0.459 120 E N 1.211 121.584 120.200 0.288 0.000 2.031 120 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 120 E C 1.997 178.640 176.600 0.072 0.000 0.994 120 E CA 1.381 57.929 56.400 0.247 0.000 0.800 120 E CB 0.035 29.873 29.700 0.230 0.000 0.752 120 E HN 0.151 nan 8.360 nan 0.000 0.447 121 K N -0.377 120.052 120.400 0.049 0.000 2.152 121 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 121 K C 2.154 178.737 176.600 -0.028 0.000 1.048 121 K CA 1.144 57.426 56.287 -0.009 0.000 0.933 121 K CB -0.190 32.308 32.500 -0.004 0.000 0.721 121 K HN 0.166 nan 8.250 nan 0.000 0.447 122 G N 0.965 109.784 108.800 0.032 0.000 2.464 122 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 122 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 122 G C 1.237 175.913 174.900 -0.373 0.000 1.138 122 G CA -0.025 45.083 45.100 0.013 0.000 0.793 122 G HN 0.210 nan 8.290 nan 0.000 0.539 123 F N 1.290 120.703 119.950 -0.896 0.000 2.113 123 F HA -0.038 4.488 4.527 -0.001 0.000 0.297 123 F C 2.613 178.086 175.800 -0.546 0.000 1.103 123 F CA 1.761 59.123 58.000 -1.062 0.000 1.248 123 F CB -0.673 37.781 39.000 -0.911 0.000 0.999 123 F HN 0.262 nan 8.300 nan 0.000 0.475 124 Q N 0.196 119.693 119.800 -0.504 0.000 2.029 124 Q HA -0.358 3.982 4.340 -0.001 0.000 0.209 124 Q C 2.451 178.204 176.000 -0.413 0.000 0.999 124 Q CA 2.594 58.110 55.803 -0.478 0.000 0.857 124 Q CB -0.404 28.175 28.738 -0.265 0.000 0.926 124 Q HN 0.316 nan 8.270 nan 0.000 0.415 125 R N 0.236 120.548 120.500 -0.313 0.000 2.105 125 R HA -0.114 4.226 4.340 -0.001 0.000 0.239 125 R C 1.881 177.879 176.300 -0.504 0.000 1.135 125 R CA 1.798 57.692 56.100 -0.344 0.000 0.967 125 R CB -0.810 29.351 30.300 -0.232 0.000 0.861 125 R HN 0.364 nan 8.270 nan 0.000 0.442 126 A N 0.808 123.389 122.820 -0.398 0.000 1.930 126 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 126 A C 2.100 179.482 177.584 -0.338 0.000 1.175 126 A CA 1.383 53.219 52.037 -0.335 0.000 0.627 126 A CB -0.408 18.618 19.000 0.044 0.000 0.815 126 A HN 0.387 nan 8.150 nan 0.000 0.443 127 R N -0.055 120.164 120.500 -0.467 0.000 2.081 127 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 127 R C 1.998 178.131 176.300 -0.279 0.000 1.131 127 R CA 1.449 57.307 56.100 -0.403 0.000 0.960 127 R CB -0.519 29.425 30.300 -0.594 0.000 0.856 127 R HN 0.687 nan 8.270 nan 0.000 0.436 128 E N 0.605 120.625 120.200 -0.299 0.000 2.048 128 E HA -0.205 4.144 4.350 -0.001 0.000 0.202 128 E C 2.169 178.657 176.600 -0.186 0.000 1.021 128 E CA 1.910 58.175 56.400 -0.224 0.000 0.825 128 E CB -0.247 29.310 29.700 -0.238 0.000 0.756 128 E HN 0.087 nan 8.360 nan 0.000 0.454 129 V N 1.581 121.334 119.914 -0.268 0.000 2.233 129 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 129 V C 2.438 178.504 176.094 -0.048 0.000 1.050 129 V CA 1.994 64.179 62.300 -0.191 0.000 1.010 129 V CB -1.020 30.553 31.823 -0.417 0.000 0.637 129 V HN 0.371 nan 8.190 nan 0.000 0.444 130 A N 0.664 123.436 122.820 -0.079 0.000 1.997 130 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 130 A C 2.555 180.138 177.584 -0.001 0.000 1.172 130 A CA 2.766 54.786 52.037 -0.028 0.000 0.645 130 A CB -0.816 18.144 19.000 -0.067 0.000 0.813 130 A HN 0.740 nan 8.150 nan 0.000 0.454 131 S N -0.738 114.941 115.700 -0.036 0.000 2.414 131 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 131 S C 1.761 176.370 174.600 0.015 0.000 1.022 131 S CA 1.189 59.379 58.200 -0.016 0.000 0.958 131 S CB -0.767 62.404 63.200 -0.048 0.000 0.797 131 S HN 0.290 nan 8.310 nan 0.000 0.493 132 V N 2.727 122.649 119.914 0.014 0.000 2.287 132 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 132 V C 2.702 178.857 176.094 0.102 0.000 1.053 132 V CA 2.521 64.850 62.300 0.048 0.000 1.027 132 V CB -0.915 30.936 31.823 0.046 0.000 0.646 132 V HN 0.542 nan 8.190 nan 0.000 0.447 133 M N -0.196 119.498 119.600 0.158 0.000 2.175 133 M HA -0.116 4.364 4.480 -0.001 0.000 0.264 133 M C 2.146 178.624 176.300 0.296 0.000 1.063 133 M CA 1.503 56.968 55.300 0.276 0.000 1.119 133 M CB -0.705 32.134 32.600 0.398 0.000 1.377 133 M HN 0.340 nan 8.290 nan 0.000 0.415 134 N N 0.946 119.761 118.700 0.191 0.000 2.025 134 N HA -0.127 4.613 4.740 -0.001 0.000 0.194 134 N C 1.682 177.259 175.510 0.111 0.000 1.044 134 N CA 1.442 54.577 53.050 0.142 0.000 0.851 134 N CB -0.469 38.065 38.487 0.077 0.000 1.036 134 N HN 0.320 nan 8.380 nan 0.000 0.422 135 R N 0.570 121.118 120.500 0.079 0.000 2.134 135 R HA -0.148 4.191 4.340 -0.001 0.000 0.248 135 R C 2.083 178.427 176.300 0.074 0.000 1.143 135 R CA 1.715 57.851 56.100 0.060 0.000 0.957 135 R CB -0.508 29.816 30.300 0.039 0.000 0.867 135 R HN 0.257 nan 8.270 nan 0.000 0.441 136 A N 1.061 123.941 122.820 0.100 0.000 2.019 136 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 136 A C 2.051 179.773 177.584 0.230 0.000 1.164 136 A CA 1.306 53.410 52.037 0.111 0.000 0.644 136 A CB -0.306 18.703 19.000 0.015 0.000 0.805 136 A HN 0.325 nan 8.150 nan 0.000 0.449 137 L N -1.739 119.634 121.223 0.251 0.000 2.307 137 L HA 0.239 4.579 4.340 -0.001 0.000 0.211 137 L C 0.448 177.333 176.870 0.025 0.000 1.099 137 L CA 0.312 55.245 54.840 0.157 0.000 0.816 137 L CB -1.110 40.968 42.059 0.033 0.000 0.952 137 L HN 0.231 nan 8.230 nan 0.000 0.455 138 E N 2.818 123.035 120.200 0.028 0.000 2.585 138 E HA -0.058 4.291 4.350 -0.001 0.000 0.252 138 E C -0.308 176.268 176.600 -0.039 0.000 0.981 138 E CA 0.289 56.681 56.400 -0.013 0.000 0.943 138 E CB -0.387 29.320 29.700 0.012 0.000 0.923 138 E HN 0.336 nan 8.360 nan 0.000 0.486 139 N N 1.214 119.846 118.700 -0.112 0.000 2.667 139 N HA -0.224 4.516 4.740 -0.001 0.000 0.263 139 N C -1.283 174.172 175.510 -0.092 0.000 1.038 139 N CA 0.957 53.933 53.050 -0.123 0.000 0.749 139 N CB -0.784 37.708 38.487 0.009 0.000 0.892 139 N HN 0.519 nan 8.380 nan 0.000 0.546 140 A N 0.672 123.374 122.820 -0.197 0.000 2.429 140 A HA 0.494 4.814 4.320 -0.001 0.000 0.289 140 A C 0.094 177.598 177.584 -0.134 0.000 1.043 140 A CA -0.611 51.388 52.037 -0.063 0.000 0.722 140 A CB 1.067 20.107 19.000 0.068 0.000 1.243 140 A HN 0.440 nan 8.150 nan 0.000 0.415 141 H N 1.630 120.739 119.070 0.065 0.000 2.594 141 H HA 0.152 4.707 4.556 -0.001 0.000 0.279 141 H C -0.562 174.801 175.328 0.059 0.000 1.042 141 H CA 0.800 56.879 56.048 0.050 0.000 1.177 141 H CB 0.941 30.721 29.762 0.029 0.000 1.524 141 H HN 0.886 nan 8.280 nan 0.000 0.537 142 D N -0.459 120.046 120.400 0.176 0.000 2.622 142 D HA -0.035 4.604 4.640 -0.001 0.000 0.255 142 D C 0.475 176.888 176.300 0.189 0.000 1.246 142 D CA -0.519 53.582 54.000 0.169 0.000 0.795 142 D CB 1.823 42.695 40.800 0.120 0.000 1.369 142 D HN 0.005 nan 8.370 nan 0.000 0.425 143 E N 0.739 121.080 120.200 0.236 0.000 2.097 143 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 143 E C 1.481 178.196 176.600 0.192 0.000 1.000 143 E CA 1.510 58.042 56.400 0.220 0.000 0.804 143 E CB 0.062 29.880 29.700 0.196 0.000 0.740 143 E HN 0.436 nan 8.360 nan 0.000 0.454 144 S N 0.180 115.954 115.700 0.122 0.000 2.368 144 S HA -0.285 4.184 4.470 -0.001 0.000 0.226 144 S C 1.973 176.608 174.600 0.058 0.000 1.044 144 S CA 1.475 59.716 58.200 0.067 0.000 1.062 144 S CB -0.434 62.794 63.200 0.047 0.000 0.931 144 S HN 0.525 nan 8.310 nan 0.000 0.440 145 A N 0.693 123.564 122.820 0.085 0.000 1.851 145 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 145 A C 1.902 179.539 177.584 0.089 0.000 1.195 145 A CA 2.126 54.210 52.037 0.079 0.000 0.622 145 A CB -1.375 17.681 19.000 0.095 0.000 0.831 145 A HN 0.633 nan 8.150 nan 0.000 0.444 146 Y N 0.645 120.935 120.300 -0.016 0.000 2.030 146 Y HA -0.299 4.251 4.550 -0.001 0.000 0.272 146 Y C 1.959 177.841 175.900 -0.030 0.000 1.185 146 Y CA 2.280 60.356 58.100 -0.040 0.000 1.120 146 Y CB -0.704 37.704 38.460 -0.087 0.000 0.955 146 Y HN 0.219 nan 8.280 nan 0.000 0.495 147 L N -0.036 121.060 121.223 -0.212 0.000 2.191 147 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 147 L C 2.108 178.847 176.870 -0.219 0.000 1.103 147 L CA 1.448 56.093 54.840 -0.325 0.000 0.769 147 L CB -0.564 41.395 42.059 -0.166 0.000 0.908 147 L HN 0.293 nan 8.230 nan 0.000 0.438 148 D N -0.411 119.919 120.400 -0.117 0.000 2.120 148 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 148 D C 1.934 178.193 176.300 -0.067 0.000 0.972 148 D CA 0.834 54.786 54.000 -0.081 0.000 0.837 148 D CB -0.271 40.506 40.800 -0.038 0.000 0.989 148 D HN 0.265 nan 8.370 nan 0.000 0.469 149 N N 0.953 119.617 118.700 -0.061 0.000 2.094 149 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 149 N C 1.951 177.429 175.510 -0.054 0.000 1.023 149 N CA 0.473 53.498 53.050 -0.043 0.000 0.857 149 N CB -0.530 37.945 38.487 -0.021 0.000 1.013 149 N HN 0.183 nan 8.380 nan 0.000 0.426 150 L N 1.608 122.754 121.223 -0.128 0.000 1.988 150 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 150 L C 1.955 178.853 176.870 0.047 0.000 1.071 150 L CA 1.693 56.491 54.840 -0.070 0.000 0.744 150 L CB -0.388 41.534 42.059 -0.229 0.000 0.893 150 L HN 0.008 nan 8.230 nan 0.000 0.433 151 K N -0.426 119.990 120.400 0.025 0.000 2.173 151 K HA -0.282 4.037 4.320 -0.001 0.000 0.207 151 K C 2.188 178.804 176.600 0.028 0.000 1.046 151 K CA 1.830 58.146 56.287 0.049 0.000 0.929 151 K CB -0.308 32.163 32.500 -0.049 0.000 0.720 151 K HN 0.325 nan 8.250 nan 0.000 0.453 152 K N 1.583 121.984 120.400 0.001 0.000 2.001 152 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 152 K C 2.080 178.687 176.600 0.012 0.000 1.048 152 K CA 1.477 57.765 56.287 0.003 0.000 0.932 152 K CB 0.002 32.498 32.500 -0.006 0.000 0.715 152 K HN 0.134 nan 8.250 nan 0.000 0.437 153 E N 0.243 120.452 120.200 0.015 0.000 2.049 153 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 153 E C 2.071 178.684 176.600 0.021 0.000 1.007 153 E CA 1.308 57.719 56.400 0.017 0.000 0.809 153 E CB 0.011 29.723 29.700 0.020 0.000 0.749 153 E HN 0.138 nan 8.360 nan 0.000 0.450 154 L N 0.637 121.885 121.223 0.043 0.000 1.989 154 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 154 L C 2.433 179.317 176.870 0.023 0.000 1.071 154 L CA 2.146 57.010 54.840 0.040 0.000 0.749 154 L CB -1.364 40.753 42.059 0.097 0.000 0.890 154 L HN 0.190 nan 8.230 nan 0.000 0.431 155 A N -0.795 122.044 122.820 0.031 0.000 1.940 155 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 155 A C 2.206 179.794 177.584 0.007 0.000 1.176 155 A CA 2.008 54.056 52.037 0.018 0.000 0.631 155 A CB -0.877 18.134 19.000 0.017 0.000 0.814 155 A HN 0.542 nan 8.150 nan 0.000 0.446 156 N N -0.308 118.395 118.700 0.005 0.000 2.289 156 N HA -0.044 4.695 4.740 -0.001 0.000 0.184 156 N C 1.474 176.980 175.510 -0.006 0.000 1.016 156 N CA 1.468 54.518 53.050 -0.001 0.000 0.872 156 N CB -0.307 38.180 38.487 -0.000 0.000 0.973 156 N HN 0.338 nan 8.380 nan 0.000 0.433 157 G N -0.996 107.799 108.800 -0.008 0.000 3.042 157 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.212 157 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.212 157 G C -0.071 174.816 174.900 -0.021 0.000 1.166 157 G CA -0.205 44.884 45.100 -0.018 0.000 0.767 157 G HN 0.363 nan 8.290 nan 0.000 0.546 158 N N 1.167 119.859 118.700 -0.014 0.000 2.738 158 N HA -0.136 4.603 4.740 -0.001 0.000 0.249 158 N C -0.920 174.577 175.510 -0.023 0.000 1.047 158 N CA 1.043 54.085 53.050 -0.013 0.000 0.707 158 N CB -0.724 37.756 38.487 -0.013 0.000 0.937 158 N HN 0.451 nan 8.380 nan 0.000 0.545 159 D N -0.192 120.191 120.400 -0.028 0.000 2.255 159 D HA 0.408 5.047 4.640 -0.001 0.000 0.249 159 D C 1.142 177.408 176.300 -0.057 0.000 1.078 159 D CA 0.220 54.188 54.000 -0.052 0.000 0.896 159 D CB 1.385 42.141 40.800 -0.073 0.000 1.194 159 D HN 0.236 nan 8.370 nan 0.000 0.429 160 A N 4.035 126.814 122.820 -0.068 0.000 1.978 160 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 160 A C 2.058 179.573 177.584 -0.115 0.000 1.170 160 A CA 0.813 52.809 52.037 -0.068 0.000 0.636 160 A CB -0.323 18.644 19.000 -0.055 0.000 0.810 160 A HN 0.592 nan 8.150 nan 0.000 0.448 161 L N -0.230 120.864 121.223 -0.215 0.000 2.081 161 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 161 L C 2.444 179.179 176.870 -0.224 0.000 1.080 161 L CA 2.137 56.715 54.840 -0.436 0.000 0.754 161 L CB -1.261 40.347 42.059 -0.752 0.000 0.893 161 L HN 0.516 nan 8.230 nan 0.000 0.433 162 R N 0.669 121.157 120.500 -0.021 0.000 2.133 162 R HA -0.189 4.151 4.340 -0.001 0.000 0.247 162 R C 1.498 177.922 176.300 0.207 0.000 1.151 162 R CA 1.701 57.898 56.100 0.161 0.000 0.971 162 R CB -0.509 29.841 30.300 0.084 0.000 0.866 162 R HN 0.432 nan 8.270 nan 0.000 0.447 163 N N 1.069 119.827 118.700 0.096 0.000 2.383 163 N HA -0.023 4.716 4.740 -0.001 0.000 0.192 163 N C -0.589 175.001 175.510 0.133 0.000 1.141 163 N CA 0.204 53.317 53.050 0.105 0.000 0.851 163 N CB 0.101 38.616 38.487 0.048 0.000 0.976 163 N HN 0.241 nan 8.380 nan 0.000 0.465 164 E N 1.403 121.702 120.200 0.165 0.000 2.414 164 E HA -0.059 4.291 4.350 -0.001 0.000 0.263 164 E C 0.092 176.927 176.600 0.392 0.000 1.000 164 E CA -0.047 56.467 56.400 0.191 0.000 0.914 164 E CB 0.678 30.382 29.700 0.007 0.000 0.948 164 E HN 0.210 nan 8.360 nan 0.000 0.444 165 D N 1.495 122.045 120.400 0.249 0.000 2.478 165 D HA -0.081 4.558 4.640 -0.001 0.000 0.234 165 D C 0.869 177.367 176.300 0.329 0.000 1.154 165 D CA 0.612 54.746 54.000 0.223 0.000 0.874 165 D CB 0.844 41.721 40.800 0.128 0.000 1.198 165 D HN 0.382 nan 8.370 nan 0.000 0.455 166 A N 4.858 127.786 122.820 0.180 0.000 1.978 166 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 166 A C 1.983 179.660 177.584 0.155 0.000 1.170 166 A CA 1.201 53.311 52.037 0.122 0.000 0.636 166 A CB -0.198 18.817 19.000 0.024 0.000 0.810 166 A HN 0.630 nan 8.150 nan 0.000 0.448 167 R N 0.519 121.099 120.500 0.133 0.000 2.290 167 R HA 0.075 4.415 4.340 -0.001 0.000 0.197 167 R C 0.990 177.356 176.300 0.111 0.000 0.913 167 R CA 0.672 56.834 56.100 0.103 0.000 1.040 167 R CB -0.833 29.510 30.300 0.073 0.000 0.992 167 R HN 0.638 nan 8.270 nan 0.000 0.500 168 S N 1.945 117.735 115.700 0.150 0.000 2.550 168 S HA -0.005 4.465 4.470 -0.001 0.000 0.285 168 S C -1.657 173.012 174.600 0.116 0.000 1.326 168 S CA -0.793 57.488 58.200 0.135 0.000 1.037 168 S CB 0.725 64.033 63.200 0.179 0.000 0.838 168 S HN -0.112 nan 8.310 nan 0.000 0.519 169 P HA -0.121 nan 4.420 nan 0.000 0.216 169 P C 1.222 178.578 177.300 0.094 0.000 1.153 169 P CA 1.182 64.325 63.100 0.072 0.000 0.858 169 P CB -0.117 31.608 31.700 0.041 0.000 0.789 170 F N -1.127 118.794 119.950 -0.050 0.000 2.069 170 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 170 F C 2.199 177.970 175.800 -0.049 0.000 1.113 170 F CA 1.651 59.597 58.000 -0.090 0.000 1.214 170 F CB -0.773 38.082 39.000 -0.241 0.000 0.978 170 F HN -0.128 nan 8.300 nan 0.000 0.474 171 Y N -0.006 120.216 120.300 -0.130 0.000 2.286 171 Y HA -0.157 4.393 4.550 -0.001 0.000 0.293 171 Y C 2.786 178.613 175.900 -0.121 0.000 1.124 171 Y CA 0.833 58.798 58.100 -0.225 0.000 1.178 171 Y CB -0.519 37.931 38.460 -0.016 0.000 1.010 171 Y HN 0.160 nan 8.280 nan 0.000 0.536 172 S N 0.063 115.820 115.700 0.096 0.000 2.603 172 S HA -0.014 4.455 4.470 -0.001 0.000 0.229 172 S C 1.910 176.502 174.600 -0.013 0.000 0.972 172 S CA 0.371 58.595 58.200 0.040 0.000 0.935 172 S CB -0.367 62.865 63.200 0.054 0.000 0.769 172 S HN 0.357 nan 8.310 nan 0.000 0.536 173 A N 2.258 125.072 122.820 -0.009 0.000 1.883 173 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 173 A C 2.174 179.723 177.584 -0.057 0.000 1.186 173 A CA 1.369 53.443 52.037 0.061 0.000 0.624 173 A CB -0.809 18.313 19.000 0.205 0.000 0.822 173 A HN 0.563 nan 8.150 nan 0.000 0.444 174 L N -0.868 120.120 121.223 -0.392 0.000 2.056 174 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 174 L C 2.807 179.123 176.870 -0.923 0.000 1.078 174 L CA 1.815 56.017 54.840 -1.064 0.000 0.749 174 L CB -0.356 40.671 42.059 -1.720 0.000 0.901 174 L HN 0.564 nan 8.230 nan 0.000 0.433 175 R N -0.016 120.113 120.500 -0.619 0.000 2.120 175 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 175 R C 1.700 177.950 176.300 -0.084 0.000 1.123 175 R CA 2.019 57.889 56.100 -0.383 0.000 0.975 175 R CB -0.232 29.984 30.300 -0.140 0.000 0.866 175 R HN 0.505 nan 8.270 nan 0.000 0.446 176 N N -0.641 118.017 118.700 -0.070 0.000 2.300 176 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 176 N C -0.393 175.148 175.510 0.052 0.000 1.016 176 N CA 0.725 53.787 53.050 0.021 0.000 0.876 176 N CB 0.213 38.717 38.487 0.028 0.000 0.979 176 N HN 0.088 nan 8.380 nan 0.000 0.432 177 T N 3.168 117.743 114.554 0.034 0.000 2.666 177 T HA -0.039 4.310 4.350 -0.001 0.000 0.265 177 T C -1.741 173.035 174.700 0.127 0.000 1.009 177 T CA -0.808 61.349 62.100 0.095 0.000 1.238 177 T CB 0.770 69.704 68.868 0.110 0.000 0.969 177 T HN 0.157 nan 8.240 nan 0.000 0.515 178 P HA -0.201 nan 4.420 nan 0.000 0.215 178 P C 1.892 179.261 177.300 0.115 0.000 1.163 178 P CA 1.378 64.552 63.100 0.123 0.000 0.894 178 P CB -0.104 31.679 31.700 0.138 0.000 0.791 179 S N -1.514 114.271 115.700 0.142 0.000 2.465 179 S HA -0.216 4.253 4.470 -0.001 0.000 0.241 179 S C 1.830 176.445 174.600 0.025 0.000 1.000 179 S CA 0.797 59.050 58.200 0.088 0.000 0.964 179 S CB -1.807 61.425 63.200 0.054 0.000 0.763 179 S HN 0.047 nan 8.310 nan 0.000 0.512 180 F N 3.007 122.876 119.950 -0.134 0.000 2.161 180 F HA -0.039 4.488 4.527 -0.001 0.000 0.300 180 F C 2.006 177.610 175.800 -0.328 0.000 1.089 180 F CA 1.508 59.372 58.000 -0.227 0.000 1.282 180 F CB -0.241 38.606 39.000 -0.255 0.000 1.010 180 F HN 0.182 nan 8.300 nan 0.000 0.485 181 K N -0.088 120.102 120.400 -0.349 0.000 2.262 181 K HA 0.023 4.342 4.320 -0.001 0.000 0.200 181 K C 0.490 176.890 176.600 -0.333 0.000 1.049 181 K CA 0.267 56.161 56.287 -0.654 0.000 0.979 181 K CB -0.141 32.168 32.500 -0.319 0.000 0.773 181 K HN 0.304 nan 8.250 nan 0.000 0.474 182 E N 1.426 121.535 120.200 -0.152 0.000 2.390 182 E HA -0.022 4.327 4.350 -0.001 0.000 0.261 182 E C 0.889 177.449 176.600 -0.065 0.000 1.076 182 E CA -0.126 56.246 56.400 -0.047 0.000 0.905 182 E CB 0.839 30.560 29.700 0.035 0.000 0.984 182 E HN 0.224 nan 8.360 nan 0.000 0.427 183 R N 1.906 122.394 120.500 -0.019 0.000 2.127 183 R HA 0.037 4.377 4.340 -0.001 0.000 0.217 183 R C 0.288 176.580 176.300 -0.014 0.000 1.074 183 R CA 0.505 56.590 56.100 -0.025 0.000 0.991 183 R CB 0.112 30.412 30.300 -0.000 0.000 0.895 183 R HN 0.292 nan 8.270 nan 0.000 0.450 184 N N 1.730 120.442 118.700 0.020 0.000 2.514 184 N HA 0.163 4.902 4.740 -0.001 0.000 0.277 184 N C -0.297 175.231 175.510 0.030 0.000 1.126 184 N CA 0.767 53.841 53.050 0.040 0.000 0.978 184 N CB 1.333 39.868 38.487 0.081 0.000 1.106 184 N HN 0.463 nan 8.380 nan 0.000 0.461 185 G N 0.789 109.589 108.800 -0.000 0.000 2.695 185 G HA2 0.025 3.984 3.960 -0.001 0.000 0.308 185 G HA3 0.025 3.984 3.960 -0.001 0.000 0.308 185 G C 0.848 175.675 174.900 -0.121 0.000 0.080 185 G CA 0.576 45.621 45.100 -0.091 0.000 1.200 185 G HN 1.062 nan 8.290 nan 0.000 0.575 186 G N 2.172 110.898 108.800 -0.123 0.000 2.130 186 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.222 186 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.222 186 G C 0.699 175.440 174.900 -0.266 0.000 1.694 186 G CA 0.691 45.691 45.100 -0.165 0.000 1.432 186 G HN 2.151 nan 8.290 nan 0.000 0.476 187 N N 0.465 118.985 118.700 -0.300 0.000 2.708 187 N HA -0.316 4.424 4.740 -0.001 0.000 0.249 187 N C 0.863 176.195 175.510 -0.296 0.000 1.097 187 N CA 1.295 54.200 53.050 -0.242 0.000 0.710 187 N CB -0.677 37.750 38.487 -0.100 0.000 1.032 187 N HN 1.011 nan 8.380 nan 0.000 0.551 188 H N -3.009 115.558 119.070 -0.838 0.000 4.158 188 H HA -0.193 4.362 4.556 -0.001 0.000 0.150 188 H C -0.198 174.803 175.328 -0.545 0.000 0.823 188 H CA 1.678 57.119 56.048 -1.011 0.000 1.252 188 H CB -1.205 28.279 29.762 -0.463 0.000 0.889 188 H HN 0.524 nan 8.280 nan 0.000 0.437 189 D N 1.963 122.241 120.400 -0.202 0.000 2.365 189 D HA 0.155 4.795 4.640 -0.001 0.000 0.237 189 D C -1.495 174.869 176.300 0.106 0.000 1.190 189 D CA -2.095 51.919 54.000 0.023 0.000 0.867 189 D CB 1.164 41.997 40.800 0.054 0.000 1.050 189 D HN 0.080 nan 8.370 nan 0.000 0.491 190 P HA -0.211 nan 4.420 nan 0.000 0.217 190 P C 1.383 178.639 177.300 -0.074 0.000 1.151 190 P CA 1.472 64.566 63.100 -0.009 0.000 0.849 190 P CB 0.104 31.709 31.700 -0.159 0.000 0.787 191 S N -0.734 114.900 115.700 -0.110 0.000 2.442 191 S HA -0.129 4.341 4.470 -0.001 0.000 0.236 191 S C 1.723 176.284 174.600 -0.065 0.000 1.007 191 S CA 0.713 58.829 58.200 -0.139 0.000 0.965 191 S CB -0.872 62.127 63.200 -0.336 0.000 0.773 191 S HN 0.124 nan 8.310 nan 0.000 0.504 192 R N 0.145 120.624 120.500 -0.035 0.000 2.328 192 R HA 0.256 4.596 4.340 -0.001 0.000 0.200 192 R C -0.012 176.270 176.300 -0.030 0.000 0.983 192 R CA 0.282 56.368 56.100 -0.022 0.000 1.062 192 R CB -0.179 30.107 30.300 -0.024 0.000 0.956 192 R HN 0.462 nan 8.270 nan 0.000 0.479 193 M N -0.161 119.429 119.600 -0.017 0.000 2.821 193 M HA 0.397 4.876 4.480 -0.001 0.000 0.304 193 M C -0.369 175.967 176.300 0.059 0.000 1.233 193 M CA -0.758 54.546 55.300 0.007 0.000 0.851 193 M CB 1.803 34.410 32.600 0.011 0.000 1.723 193 M HN -0.271 nan 8.290 nan 0.000 0.493 194 K N 0.261 120.733 120.400 0.119 0.000 2.498 194 K HA 0.723 5.043 4.320 -0.001 0.000 0.254 194 K C -1.705 174.970 176.600 0.124 0.000 0.933 194 K CA -0.446 55.915 56.287 0.122 0.000 0.806 194 K CB 2.432 34.959 32.500 0.046 0.000 1.301 194 K HN 0.815 nan 8.250 nan 0.000 0.432 195 A N 3.184 126.026 122.820 0.038 0.000 2.276 195 A HA 0.474 4.793 4.320 -0.001 0.000 0.300 195 A C -0.195 177.260 177.584 -0.215 0.000 1.235 195 A CA -0.595 51.247 52.037 -0.324 0.000 0.867 195 A CB 0.283 19.016 19.000 -0.445 0.000 1.137 195 A HN 0.499 nan 8.150 nan 0.000 0.527 196 V N 1.250 121.022 119.914 -0.235 0.000 2.732 196 V HA 0.765 4.885 4.120 -0.001 0.000 0.310 196 V C -0.170 175.836 176.094 -0.146 0.000 1.053 196 V CA -0.848 61.349 62.300 -0.172 0.000 0.957 196 V CB 1.150 32.921 31.823 -0.087 0.000 1.018 196 V HN 0.643 nan 8.190 nan 0.000 0.452 197 I N 4.123 124.620 120.570 -0.121 0.000 2.460 197 I HA 0.660 4.829 4.170 -0.001 0.000 0.298 197 I C -0.453 175.628 176.117 -0.060 0.000 0.989 197 I CA -0.609 60.698 61.300 0.011 0.000 1.173 197 I CB 1.660 39.818 38.000 0.264 0.000 1.338 197 I HN 0.935 nan 8.210 nan 0.000 0.456 198 Y N 2.486 122.827 120.300 0.068 0.000 2.638 198 Y HA 0.739 5.289 4.550 -0.001 0.000 0.339 198 Y C -0.750 175.352 175.900 0.337 0.000 1.084 198 Y CA -1.237 56.963 58.100 0.167 0.000 1.068 198 Y CB 1.418 40.013 38.460 0.225 0.000 1.294 198 Y HN 0.387 nan 8.280 nan 0.000 0.480 199 S N 1.221 117.254 115.700 0.556 0.000 2.472 199 S HA 0.435 4.904 4.470 -0.001 0.000 0.303 199 S C -1.180 173.489 174.600 0.115 0.000 1.099 199 S CA -0.892 57.387 58.200 0.132 0.000 1.077 199 S CB 0.691 63.911 63.200 0.034 0.000 1.031 199 S HN 0.653 nan 8.310 nan 0.000 0.487 200 K N 3.204 123.532 120.400 -0.119 0.000 2.235 200 K HA 0.338 4.657 4.320 -0.001 0.000 0.266 200 K C -1.153 175.399 176.600 -0.079 0.000 0.980 200 K CA -0.650 55.450 56.287 -0.312 0.000 0.849 200 K CB 0.394 32.551 32.500 -0.571 0.000 1.098 200 K HN 0.682 nan 8.250 nan 0.000 0.445 201 H N 4.252 123.208 119.070 -0.190 0.000 2.502 201 H HA 0.361 4.917 4.556 -0.001 0.000 0.327 201 H C -0.256 174.816 175.328 -0.427 0.000 1.099 201 H CA -0.243 55.586 56.048 -0.365 0.000 1.323 201 H CB 0.460 29.844 29.762 -0.630 0.000 1.450 201 H HN 0.556 nan 8.280 nan 0.000 0.502 202 F N -0.654 119.086 119.950 -0.349 0.000 3.122 202 F HA 0.337 4.863 4.527 -0.001 0.000 0.325 202 F C -1.907 173.954 175.800 0.102 0.000 1.162 202 F CA -1.738 56.194 58.000 -0.113 0.000 0.876 202 F CB 1.313 40.172 39.000 -0.234 0.000 1.429 202 F HN 0.467 nan 8.300 nan 0.000 0.484 203 W N 2.896 124.236 121.300 0.067 0.000 2.478 203 W HA 0.405 5.065 4.660 0.000 0.000 0.318 203 W C 0.750 177.264 176.519 -0.007 0.000 1.062 203 W CA -0.124 57.200 57.345 -0.035 0.000 1.210 203 W CB 2.474 31.972 29.460 0.063 0.000 1.325 203 W HN 0.915 nan 8.180 nan 0.000 0.496 204 S N 3.060 118.109 115.700 -1.085 0.000 2.387 204 S HA -0.023 4.447 4.470 -0.001 0.000 0.226 204 S C 1.135 175.529 174.600 -0.343 0.000 1.026 204 S CA 1.026 58.906 58.200 -0.532 0.000 0.972 204 S CB -0.363 62.493 63.200 -0.573 0.000 0.814 204 S HN 0.553 nan 8.310 nan 0.000 0.477 205 G N 1.286 109.642 108.800 -0.739 0.000 2.807 205 G HA2 0.431 4.390 3.960 -0.001 0.000 0.316 205 G HA3 0.431 4.390 3.960 -0.001 0.000 0.316 205 G C 0.157 175.248 174.900 0.319 0.000 0.900 205 G CA -0.622 44.479 45.100 0.002 0.000 1.499 205 G HN 0.550 nan 8.290 nan 0.000 0.484 206 Q N 1.257 121.213 119.800 0.260 0.000 2.247 206 Q HA 0.083 4.423 4.340 -0.001 0.000 0.204 206 Q C 0.516 176.627 176.000 0.186 0.000 0.872 206 Q CA 0.134 56.108 55.803 0.285 0.000 0.951 206 Q CB 0.819 29.745 28.738 0.313 0.000 1.099 206 Q HN 0.569 nan 8.270 nan 0.000 0.501 207 D N 0.881 121.366 120.400 0.141 0.000 2.277 207 D HA -0.067 4.573 4.640 -0.001 0.000 0.209 207 D C 0.961 177.304 176.300 0.072 0.000 0.970 207 D CA 0.190 54.243 54.000 0.088 0.000 0.874 207 D CB 0.259 41.086 40.800 0.046 0.000 0.982 207 D HN 0.006 nan 8.370 nan 0.000 0.504 208 R N 0.932 121.478 120.500 0.077 0.000 3.973 208 R HA -0.259 4.080 4.340 -0.001 0.000 0.322 208 R C 0.396 176.724 176.300 0.047 0.000 1.238 208 R CA 1.449 57.588 56.100 0.064 0.000 0.937 208 R CB -2.868 27.477 30.300 0.074 0.000 1.340 208 R HN 0.364 nan 8.270 nan 0.000 0.552 209 S N -1.079 114.645 115.700 0.041 0.000 2.603 209 S HA 0.122 4.592 4.470 -0.001 0.000 0.220 209 S C 0.561 175.181 174.600 0.034 0.000 0.967 209 S CA 0.155 58.374 58.200 0.032 0.000 0.920 209 S CB 0.135 63.349 63.200 0.024 0.000 0.773 209 S HN 0.429 nan 8.310 nan 0.000 0.529 210 S N 3.144 118.870 115.700 0.043 0.000 2.572 210 S HA 0.306 4.775 4.470 -0.001 0.000 0.267 210 S C 0.648 175.276 174.600 0.048 0.000 1.361 210 S CA -0.234 57.994 58.200 0.047 0.000 1.009 210 S CB 0.411 63.649 63.200 0.064 0.000 0.888 210 S HN 0.742 nan 8.310 nan 0.000 0.553 211 S N 0.707 116.437 115.700 0.051 0.000 2.569 211 S HA 0.293 4.763 4.470 -0.001 0.000 0.274 211 S C 1.159 175.791 174.600 0.052 0.000 1.353 211 S CA -0.403 57.830 58.200 0.055 0.000 1.023 211 S CB 0.375 63.616 63.200 0.068 0.000 0.876 211 S HN 0.936 nan 8.310 nan 0.000 0.540 212 A N 0.855 123.700 122.820 0.042 0.000 2.119 212 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 212 A C 1.497 179.062 177.584 -0.031 0.000 1.152 212 A CA 1.029 53.075 52.037 0.014 0.000 0.708 212 A CB -0.827 18.176 19.000 0.005 0.000 0.805 212 A HN 0.846 nan 8.150 nan 0.000 0.460 213 D N 0.506 120.926 120.400 0.034 0.000 2.123 213 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 213 D C 1.817 178.149 176.300 0.053 0.000 0.992 213 D CA 1.429 55.470 54.000 0.069 0.000 0.833 213 D CB -0.211 40.786 40.800 0.329 0.000 0.954 213 D HN 0.461 nan 8.370 nan 0.000 0.455 214 K N 0.260 120.730 120.400 0.117 0.000 2.032 214 K HA -0.072 4.247 4.320 -0.001 0.000 0.209 214 K C 2.176 178.896 176.600 0.201 0.000 1.048 214 K CA 0.766 57.139 56.287 0.144 0.000 0.927 214 K CB 0.049 32.608 32.500 0.100 0.000 0.712 214 K HN 0.006 nan 8.250 nan 0.000 0.441 215 R N 1.387 121.980 120.500 0.155 0.000 2.094 215 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 215 R C 1.980 178.362 176.300 0.137 0.000 1.137 215 R CA 1.412 57.653 56.100 0.234 0.000 0.943 215 R CB -0.447 29.907 30.300 0.089 0.000 0.850 215 R HN 0.246 nan 8.270 nan 0.000 0.433 216 K N -0.398 119.871 120.400 -0.219 0.000 2.217 216 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 216 K C 1.794 178.163 176.600 -0.384 0.000 1.051 216 K CA 1.282 57.249 56.287 -0.533 0.000 0.952 216 K CB -0.057 31.831 32.500 -1.020 0.000 0.736 216 K HN 0.455 nan 8.250 nan 0.000 0.453 217 Y N -0.183 120.333 120.300 0.360 0.000 2.430 217 Y HA 0.295 4.845 4.550 0.000 0.000 0.254 217 Y C 0.726 176.885 175.900 0.433 0.000 1.088 217 Y CA -0.325 57.991 58.100 0.359 0.000 1.267 217 Y CB 1.548 40.123 38.460 0.192 0.000 1.204 217 Y HN 0.122 nan 8.280 nan 0.000 0.515 218 G N 1.356 110.439 108.800 0.471 0.000 3.101 218 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.672 218 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.672 218 G C -1.969 172.907 174.900 -0.040 0.000 1.331 218 G CA -1.114 43.901 45.100 -0.142 0.000 0.925 218 G HN -0.018 nan 8.290 nan 0.000 0.596 219 D N 3.601 123.893 120.400 -0.180 0.000 2.393 219 D HA 0.385 5.025 4.640 -0.001 0.000 0.232 219 D C -0.287 175.961 176.300 -0.086 0.000 1.192 219 D CA -2.024 51.927 54.000 -0.081 0.000 0.882 219 D CB 1.647 42.397 40.800 -0.083 0.000 1.038 219 D HN 0.123 nan 8.370 nan 0.000 0.499 220 P HA -0.108 nan 4.420 nan 0.000 0.219 220 P C 0.230 177.460 177.300 -0.117 0.000 1.146 220 P CA 1.011 64.131 63.100 0.033 0.000 0.808 220 P CB 0.503 32.345 31.700 0.237 0.000 0.779 221 D N -0.711 119.633 120.400 -0.093 0.000 2.340 221 D HA 0.207 4.847 4.640 -0.001 0.000 0.217 221 D C 0.798 176.970 176.300 -0.214 0.000 1.081 221 D CA 0.031 53.931 54.000 -0.168 0.000 0.842 221 D CB 0.533 41.281 40.800 -0.087 0.000 0.934 221 D HN 0.155 nan 8.370 nan 0.000 0.511 222 A N 0.008 122.712 122.820 -0.194 0.000 2.293 222 A HA 0.433 4.752 4.320 -0.001 0.000 0.302 222 A C 0.088 177.583 177.584 -0.148 0.000 1.119 222 A CA -0.432 51.441 52.037 -0.274 0.000 0.823 222 A CB 0.113 18.953 19.000 -0.267 0.000 1.097 222 A HN 0.185 nan 8.150 nan 0.000 0.491 223 F N -1.086 118.815 119.950 -0.082 0.000 3.100 223 F HA -0.201 4.325 4.527 -0.001 0.000 0.283 223 F C 0.999 176.798 175.800 -0.002 0.000 0.900 223 F CA 1.012 58.996 58.000 -0.027 0.000 1.010 223 F CB -1.267 37.737 39.000 0.006 0.000 1.029 223 F HN 0.616 nan 8.300 nan 0.000 0.637 224 R N 1.365 121.832 120.500 -0.055 0.000 2.267 224 R HA 0.264 4.604 4.340 -0.001 0.000 0.319 224 R C -1.961 174.245 176.300 -0.157 0.000 1.067 224 R CA -1.493 54.452 56.100 -0.259 0.000 0.936 224 R CB 0.591 30.539 30.300 -0.586 0.000 1.006 224 R HN -0.149 nan 8.270 nan 0.000 0.452 225 P HA -0.037 nan 4.420 nan 0.000 0.268 225 P C -0.944 176.327 177.300 -0.049 0.000 1.208 225 P CA -0.106 62.998 63.100 0.006 0.000 0.777 225 P CB 0.559 32.316 31.700 0.095 0.000 0.875 226 A N 4.078 126.881 122.820 -0.028 0.000 2.396 226 A HA 0.312 4.632 4.320 -0.001 0.000 0.279 226 A C -1.249 176.329 177.584 -0.009 0.000 1.165 226 A CA -0.979 51.037 52.037 -0.035 0.000 0.824 226 A CB -0.700 18.277 19.000 -0.038 0.000 1.100 226 A HN 0.381 nan 8.150 nan 0.000 0.516 227 P HA -0.186 nan 4.420 nan 0.000 0.217 227 P C 1.602 178.908 177.300 0.009 0.000 1.151 227 P CA 2.104 65.210 63.100 0.010 0.000 0.849 227 P CB 0.227 31.933 31.700 0.010 0.000 0.787 228 G N -0.919 107.880 108.800 -0.003 0.000 2.417 228 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.212 228 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.212 228 G C 1.545 176.439 174.900 -0.009 0.000 1.187 228 G CA 1.405 46.499 45.100 -0.009 0.000 0.804 228 G HN 0.353 nan 8.290 nan 0.000 0.534 229 T N -1.653 112.894 114.554 -0.011 0.000 2.821 229 T HA 0.224 4.573 4.350 -0.001 0.000 0.267 229 T C 2.115 176.894 174.700 0.131 0.000 1.046 229 T CA 1.423 63.528 62.100 0.008 0.000 1.139 229 T CB -0.549 68.299 68.868 -0.033 0.000 0.871 229 T HN 1.483 nan 8.240 nan 0.000 0.454 230 G N 1.241 110.109 108.800 0.114 0.000 2.143 230 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.248 230 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.248 230 G C -0.043 174.953 174.900 0.161 0.000 0.991 230 G CA 0.169 45.386 45.100 0.195 0.000 0.689 230 G HN 0.677 nan 8.290 nan 0.000 0.522 231 L N 0.729 121.938 121.223 -0.024 0.000 2.410 231 L HA 0.410 4.750 4.340 -0.001 0.000 0.273 231 L C 0.854 177.660 176.870 -0.107 0.000 1.152 231 L CA -0.627 54.063 54.840 -0.250 0.000 0.855 231 L CB 1.249 43.166 42.059 -0.235 0.000 1.129 231 L HN -0.022 nan 8.230 nan 0.000 0.463 232 V N 2.161 122.013 119.914 -0.104 0.000 2.465 232 V HA 0.091 4.211 4.120 -0.001 0.000 0.279 232 V C 0.088 176.198 176.094 0.027 0.000 1.045 232 V CA -0.608 61.711 62.300 0.031 0.000 0.938 232 V CB 1.515 33.432 31.823 0.156 0.000 0.986 232 V HN 0.595 nan 8.190 nan 0.000 0.467 233 D N 5.003 125.428 120.400 0.042 0.000 2.359 233 D HA 0.143 4.782 4.640 -0.001 0.000 0.250 233 D C 0.751 177.149 176.300 0.163 0.000 1.264 233 D CA -0.277 53.740 54.000 0.029 0.000 0.911 233 D CB 0.982 41.747 40.800 -0.058 0.000 1.056 233 D HN 0.295 nan 8.370 nan 0.000 0.499 234 M N 2.024 121.716 119.600 0.154 0.000 2.682 234 M HA -0.051 4.428 4.480 -0.001 0.000 0.235 234 M C 1.707 178.114 176.300 0.178 0.000 1.114 234 M CA 0.303 55.723 55.300 0.199 0.000 1.053 234 M CB -0.980 31.610 32.600 -0.016 0.000 1.599 234 M HN 0.369 nan 8.290 nan 0.000 0.520 235 S N -0.634 115.130 115.700 0.107 0.000 2.503 235 S HA 0.055 4.524 4.470 -0.001 0.000 0.217 235 S C 1.746 176.383 174.600 0.063 0.000 0.999 235 S CA -0.054 58.179 58.200 0.057 0.000 0.914 235 S CB -0.039 63.168 63.200 0.012 0.000 0.782 235 S HN 0.442 nan 8.310 nan 0.000 0.520 236 R N 1.179 121.701 120.500 0.038 0.000 2.339 236 R HA 0.104 4.443 4.340 -0.001 0.000 0.199 236 R C 1.463 177.990 176.300 0.379 0.000 1.018 236 R CA 0.655 56.798 56.100 0.072 0.000 1.036 236 R CB -0.230 29.953 30.300 -0.195 0.000 0.899 236 R HN 0.446 nan 8.270 nan 0.000 0.473 237 D N 1.555 122.221 120.400 0.443 0.000 2.095 237 D HA -0.254 4.385 4.640 -0.001 0.000 0.192 237 D C 1.309 177.707 176.300 0.163 0.000 0.990 237 D CA 1.893 56.048 54.000 0.258 0.000 0.836 237 D CB 0.056 40.778 40.800 -0.130 0.000 0.979 237 D HN 0.179 nan 8.370 nan 0.000 0.447 238 R N -0.816 119.744 120.500 0.101 0.000 3.997 238 R HA -0.329 4.011 4.340 -0.001 0.000 0.431 238 R C -0.153 176.236 176.300 0.148 0.000 1.066 238 R CA 1.902 58.070 56.100 0.113 0.000 1.382 238 R CB -1.970 28.400 30.300 0.116 0.000 1.978 238 R HN 0.426 nan 8.270 nan 0.000 0.550 239 N N -0.389 118.420 118.700 0.181 0.000 2.948 239 N HA -0.182 4.557 4.740 -0.001 0.000 0.239 239 N C 0.405 176.099 175.510 0.308 0.000 0.954 239 N CA 1.669 54.898 53.050 0.298 0.000 0.941 239 N CB -1.436 37.282 38.487 0.385 0.000 1.101 239 N HN 0.755 nan 8.380 nan 0.000 0.579 240 I N -1.152 119.574 120.570 0.261 0.000 2.532 240 I HA 0.601 4.771 4.170 -0.001 0.000 0.292 240 I C -2.168 174.112 176.117 0.271 0.000 1.014 240 I CA -1.491 59.946 61.300 0.229 0.000 1.340 240 I CB 1.403 39.513 38.000 0.183 0.000 1.422 240 I HN -0.228 nan 8.210 nan 0.000 0.528 241 P HA 0.247 nan 4.420 nan 0.000 0.287 241 P C -0.937 176.324 177.300 -0.064 0.000 1.296 241 P CA -0.861 62.329 63.100 0.150 0.000 0.811 241 P CB 0.677 32.453 31.700 0.126 0.000 1.211 242 R N 0.519 120.747 120.500 -0.453 0.000 2.504 242 R HA 0.082 4.422 4.340 -0.001 0.000 0.291 242 R C -0.193 175.856 176.300 -0.418 0.000 0.974 242 R CA 0.411 55.827 56.100 -1.140 0.000 1.077 242 R CB -0.334 28.838 30.300 -1.880 0.000 0.926 242 R HN 0.421 nan 8.270 nan 0.000 0.407 243 S N 6.725 122.199 115.700 -0.377 0.000 2.516 243 S HA 0.104 4.574 4.470 -0.001 0.000 0.282 243 S C -2.184 172.396 174.600 -0.033 0.000 1.286 243 S CA -0.862 57.257 58.200 -0.135 0.000 1.066 243 S CB 0.992 64.129 63.200 -0.105 0.000 0.884 243 S HN 0.520 nan 8.310 nan 0.000 0.491 244 P HA 0.093 nan 4.420 nan 0.000 0.265 244 P C 0.463 177.794 177.300 0.052 0.000 1.193 244 P CA 0.059 63.201 63.100 0.069 0.000 0.765 244 P CB 0.567 32.216 31.700 -0.086 0.000 0.823 245 T N 0.294 114.915 114.554 0.112 0.000 2.896 245 T HA 0.001 4.351 4.350 -0.001 0.000 0.238 245 T C 0.744 175.477 174.700 0.055 0.000 1.045 245 T CA 0.537 62.699 62.100 0.102 0.000 1.248 245 T CB -0.396 68.579 68.868 0.178 0.000 0.955 245 T HN 0.266 nan 8.240 nan 0.000 0.416 246 S N 3.198 118.918 115.700 0.032 0.000 2.531 246 S HA 0.285 4.755 4.470 -0.001 0.000 0.279 246 S C -2.339 172.228 174.600 -0.055 0.000 1.305 246 S CA -1.123 57.072 58.200 -0.008 0.000 1.058 246 S CB 0.423 63.615 63.200 -0.015 0.000 0.899 246 S HN 0.162 nan 8.310 nan 0.000 0.493 247 P HA 0.258 nan 4.420 nan 0.000 0.269 247 P C 1.048 178.295 177.300 -0.087 0.000 1.215 247 P CA 0.498 63.558 63.100 -0.066 0.000 0.780 247 P CB 0.386 32.060 31.700 -0.044 0.000 0.898 248 G N 1.458 110.194 108.800 -0.106 0.000 2.454 248 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.225 248 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.225 248 G C 0.387 175.170 174.900 -0.195 0.000 1.138 248 G CA -0.068 44.957 45.100 -0.125 0.000 0.667 248 G HN 0.601 nan 8.290 nan 0.000 0.512 249 E N 2.202 122.260 120.200 -0.236 0.000 1.775 249 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 249 E C 1.037 177.252 176.600 -0.641 0.000 1.191 249 E CA 0.202 56.342 56.400 -0.433 0.000 1.048 249 E CB -0.487 28.991 29.700 -0.370 0.000 1.081 249 E HN 0.549 nan 8.360 nan 0.000 0.434 250 G N 2.242 110.714 108.800 -0.546 0.000 2.476 250 G HA2 0.399 4.358 3.960 -0.001 0.000 0.286 250 G HA3 0.399 4.358 3.960 -0.001 0.000 0.286 250 G C -0.821 173.647 174.900 -0.720 0.000 1.177 250 G CA -0.492 44.276 45.100 -0.553 0.000 0.870 250 G HN 0.323 nan 8.290 nan 0.000 0.528 251 F N -0.218 119.638 119.950 -0.157 0.000 2.508 251 F HA 0.434 4.961 4.527 -0.001 0.000 0.325 251 F C 0.579 176.301 175.800 -0.129 0.000 1.090 251 F CA -0.904 56.983 58.000 -0.190 0.000 0.945 251 F CB 2.304 41.136 39.000 -0.280 0.000 1.156 251 F HN 0.394 nan 8.300 nan 0.000 0.463 252 V N 2.815 122.779 119.914 0.085 0.000 2.686 252 V HA 0.155 4.275 4.120 -0.001 0.000 0.295 252 V C 0.690 176.931 176.094 0.245 0.000 1.055 252 V CA -0.453 61.908 62.300 0.102 0.000 1.050 252 V CB 1.088 32.968 31.823 0.094 0.000 0.984 252 V HN 0.914 nan 8.190 nan 0.000 0.482 253 N N 4.520 123.297 118.700 0.128 0.000 2.354 253 N HA 0.109 4.848 4.740 -0.001 0.000 0.179 253 N C -0.020 175.756 175.510 0.443 0.000 1.021 253 N CA 1.359 54.537 53.050 0.214 0.000 0.887 253 N CB -0.320 38.214 38.487 0.079 0.000 0.974 253 N HN 0.857 nan 8.380 nan 0.000 0.437 254 F N -3.045 117.132 119.950 0.379 0.000 2.741 254 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 254 F C -1.650 174.061 175.800 -0.149 0.000 1.149 254 F CA -1.843 56.112 58.000 -0.075 0.000 0.930 254 F CB 0.582 39.538 39.000 -0.074 0.000 1.312 254 F HN -0.223 nan 8.300 nan 0.000 0.450 255 D N -0.424 119.880 120.400 -0.159 0.000 2.477 255 D HA 0.617 5.257 4.640 -0.001 0.000 0.234 255 D C -2.097 174.307 176.300 0.173 0.000 1.048 255 D CA -0.491 53.658 54.000 0.247 0.000 0.959 255 D CB 2.169 43.141 40.800 0.287 0.000 1.408 255 D HN 0.567 nan 8.370 nan 0.000 0.496 256 Y N -0.573 119.972 120.300 0.408 0.000 2.396 256 Y HA 0.575 5.124 4.550 -0.001 0.000 0.332 256 Y C 0.410 176.340 175.900 0.050 0.000 1.034 256 Y CA -0.856 57.374 58.100 0.218 0.000 1.057 256 Y CB 2.765 41.271 38.460 0.078 0.000 1.220 256 Y HN 0.404 nan 8.280 nan 0.000 0.440 257 G N 2.555 111.244 108.800 -0.185 0.000 2.609 257 G HA2 0.273 4.232 3.960 -0.001 0.000 0.308 257 G HA3 0.273 4.232 3.960 -0.001 0.000 0.308 257 G C -1.899 173.045 174.900 0.073 0.000 1.369 257 G CA -0.645 44.093 45.100 -0.605 0.000 0.958 257 G HN 0.644 nan 8.290 nan 0.000 0.499 258 W N 5.816 127.064 121.300 -0.086 0.000 2.335 258 W HA 0.336 4.995 4.660 -0.001 0.000 0.306 258 W C -0.425 175.858 176.519 -0.394 0.000 1.216 258 W CA -1.082 56.204 57.345 -0.097 0.000 1.237 258 W CB 1.043 30.464 29.460 -0.066 0.000 1.243 258 W HN 0.542 nan 8.180 nan 0.000 0.493 259 F N 5.068 124.187 119.950 -1.384 0.000 2.243 259 F HA 0.239 4.766 4.527 -0.001 0.000 0.287 259 F C 1.587 176.670 175.800 -1.195 0.000 1.067 259 F CA 2.115 59.161 58.000 -1.590 0.000 1.304 259 F CB 0.118 38.133 39.000 -1.641 0.000 1.087 259 F HN 0.565 nan 8.300 nan 0.000 0.513 260 G N 0.968 108.776 108.800 -1.653 0.000 3.226 260 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.270 260 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.270 260 G C 0.189 174.554 174.900 -0.891 0.000 1.592 260 G CA -0.016 44.262 45.100 -1.370 0.000 1.055 260 G HN 1.418 nan 8.290 nan 0.000 0.582 261 A N -0.408 121.835 122.820 -0.960 0.000 3.134 261 A HA 0.589 4.908 4.320 -0.001 0.000 0.237 261 A C -0.089 177.207 177.584 -0.480 0.000 1.233 261 A CA 0.616 52.301 52.037 -0.585 0.000 1.112 261 A CB -0.206 18.650 19.000 -0.239 0.000 1.365 261 A HN 0.770 nan 8.150 nan 0.000 0.796 262 Q N -0.070 119.265 119.800 -0.776 0.000 2.352 262 Q HA 0.273 4.612 4.340 -0.001 0.000 0.260 262 Q C 1.006 177.000 176.000 -0.011 0.000 0.976 262 Q CA 0.271 55.902 55.803 -0.286 0.000 0.881 262 Q CB 0.924 29.537 28.738 -0.208 0.000 1.235 262 Q HN 0.418 nan 8.270 nan 0.000 0.419 263 T N 1.064 115.621 114.554 0.004 0.000 2.857 263 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 263 T C 0.258 174.997 174.700 0.065 0.000 1.048 263 T CA 0.681 62.800 62.100 0.032 0.000 1.139 263 T CB -0.060 68.816 68.868 0.013 0.000 0.874 263 T HN 0.573 nan 8.240 nan 0.000 0.455 264 E N 0.827 121.084 120.200 0.096 0.000 2.900 264 E HA 0.025 4.374 4.350 -0.001 0.000 0.259 264 E C 0.772 177.436 176.600 0.106 0.000 0.918 264 E CA 0.390 56.858 56.400 0.115 0.000 0.960 264 E CB 0.271 30.066 29.700 0.159 0.000 0.908 264 E HN 0.287 nan 8.360 nan 0.000 0.511 265 A N 4.532 127.390 122.820 0.064 0.000 1.911 265 A HA -0.021 4.299 4.320 -0.001 0.000 0.212 265 A C 0.781 178.383 177.584 0.030 0.000 1.189 265 A CA 0.667 52.719 52.037 0.025 0.000 0.639 265 A CB -0.110 18.896 19.000 0.010 0.000 0.839 265 A HN 0.660 nan 8.150 nan 0.000 0.449 266 D N 0.653 121.091 120.400 0.064 0.000 2.368 266 D HA 0.366 5.005 4.640 -0.001 0.000 0.268 266 D C 1.379 177.759 176.300 0.134 0.000 1.298 266 D CA 0.623 54.676 54.000 0.088 0.000 0.938 266 D CB 0.852 41.713 40.800 0.101 0.000 1.101 266 D HN 0.274 nan 8.370 nan 0.000 0.509 267 A N 4.659 127.544 122.820 0.107 0.000 1.909 267 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 267 A C 1.733 179.439 177.584 0.204 0.000 1.223 267 A CA 1.982 54.096 52.037 0.127 0.000 0.658 267 A CB -0.356 18.649 19.000 0.009 0.000 0.831 267 A HN 0.616 nan 8.150 nan 0.000 0.462 268 D N -0.578 119.982 120.400 0.267 0.000 2.309 268 D HA -0.067 4.573 4.640 -0.001 0.000 0.212 268 D C 1.477 177.967 176.300 0.316 0.000 0.968 268 D CA 1.112 55.322 54.000 0.351 0.000 0.882 268 D CB -0.216 40.741 40.800 0.262 0.000 0.918 268 D HN 0.578 nan 8.370 nan 0.000 0.503 269 K N -0.242 120.315 120.400 0.263 0.000 2.404 269 K HA 0.083 4.402 4.320 -0.001 0.000 0.194 269 K C 0.443 177.209 176.600 0.278 0.000 1.023 269 K CA 0.101 56.530 56.287 0.237 0.000 1.094 269 K CB 0.563 33.169 32.500 0.178 0.000 0.841 269 K HN -0.090 nan 8.250 nan 0.000 0.523 270 T N 1.107 115.877 114.554 0.359 0.000 2.845 270 T HA 0.209 4.559 4.350 -0.001 0.000 0.288 270 T C -0.972 174.026 174.700 0.497 0.000 0.980 270 T CA -0.414 61.941 62.100 0.425 0.000 1.071 270 T CB 1.458 70.607 68.868 0.469 0.000 0.941 270 T HN -0.088 nan 8.240 nan 0.000 0.487 271 V N 5.225 125.352 119.914 0.354 0.000 2.547 271 V HA 0.741 4.861 4.120 -0.001 0.000 0.299 271 V C -1.728 174.445 176.094 0.131 0.000 1.040 271 V CA -0.802 61.709 62.300 0.353 0.000 0.913 271 V CB 1.190 33.204 31.823 0.319 0.000 0.992 271 V HN 0.935 nan 8.190 nan 0.000 0.449 272 W N 3.627 125.066 121.300 0.233 0.000 2.538 272 W HA 0.675 5.334 4.660 -0.001 0.000 0.322 272 W C -0.174 176.440 176.519 0.159 0.000 1.028 272 W CA -0.326 57.058 57.345 0.065 0.000 1.228 272 W CB 2.344 31.700 29.460 -0.173 0.000 1.356 272 W HN 0.574 nan 8.180 nan 0.000 0.452 273 T N 3.301 118.039 114.554 0.307 0.000 2.797 273 T HA 0.549 4.898 4.350 -0.001 0.000 0.279 273 T C -0.927 174.004 174.700 0.385 0.000 0.991 273 T CA -0.583 61.759 62.100 0.404 0.000 0.979 273 T CB 0.859 69.920 68.868 0.322 0.000 0.943 273 T HN 0.505 nan 8.240 nan 0.000 0.444 274 H N -0.849 118.316 119.070 0.157 0.000 3.085 274 H HA 0.670 5.226 4.556 -0.001 0.000 0.356 274 H C -0.115 175.322 175.328 0.181 0.000 1.178 274 H CA -1.577 54.576 56.048 0.175 0.000 1.214 274 H CB 0.780 30.699 29.762 0.261 0.000 1.881 274 H HN 0.784 nan 8.280 nan 0.000 0.538 275 G N 0.500 109.404 108.800 0.174 0.000 2.476 275 G HA2 0.126 4.086 3.960 -0.001 0.000 0.286 275 G HA3 0.126 4.086 3.960 -0.001 0.000 0.286 275 G C 0.513 175.459 174.900 0.076 0.000 1.177 275 G CA -0.349 44.800 45.100 0.080 0.000 0.870 275 G HN 0.873 nan 8.290 nan 0.000 0.528 276 N N -0.453 118.223 118.700 -0.039 0.000 2.333 276 N HA 0.023 4.762 4.740 -0.001 0.000 0.178 276 N C 0.550 175.987 175.510 -0.121 0.000 1.018 276 N CA 1.456 54.409 53.050 -0.162 0.000 0.882 276 N CB -0.188 38.152 38.487 -0.244 0.000 0.984 276 N HN 0.799 nan 8.380 nan 0.000 0.434 277 H N -3.914 115.221 119.070 0.109 0.000 2.876 277 H HA 0.312 4.868 4.556 0.000 0.000 0.284 277 H C -0.857 174.550 175.328 0.133 0.000 1.445 277 H CA -1.434 54.682 56.048 0.113 0.000 1.141 277 H CB -0.307 29.452 29.762 -0.005 0.000 1.816 277 H HN 0.016 nan 8.280 nan 0.000 0.511 278 Y N -0.716 119.779 120.300 0.324 0.000 2.394 278 Y HA 0.181 4.730 4.550 -0.001 0.000 0.351 278 Y C 0.535 176.623 175.900 0.313 0.000 1.272 278 Y CA -0.476 57.765 58.100 0.235 0.000 1.508 278 Y CB 0.414 38.942 38.460 0.114 0.000 1.369 278 Y HN 0.818 nan 8.280 nan 0.000 0.639 279 H N 2.106 121.218 119.070 0.070 0.000 3.089 279 H HA 0.431 4.986 4.556 -0.001 0.000 0.262 279 H C -0.861 174.423 175.328 -0.073 0.000 1.160 279 H CA 0.019 56.063 56.048 -0.007 0.000 1.482 279 H CB 0.192 29.967 29.762 0.022 0.000 1.511 279 H HN 0.827 nan 8.280 nan 0.000 0.483 280 A N 7.702 130.366 122.820 -0.259 0.000 3.218 280 A HA 0.219 4.539 4.320 -0.001 0.000 0.321 280 A C -1.894 175.532 177.584 -0.263 0.000 1.012 280 A CA -1.118 50.746 52.037 -0.289 0.000 0.948 280 A CB 0.327 19.044 19.000 -0.472 0.000 1.050 280 A HN 0.585 nan 8.150 nan 0.000 0.492 281 P HA -0.142 nan 4.420 nan 0.000 0.221 281 P C 0.567 177.768 177.300 -0.166 0.000 1.150 281 P CA 1.043 63.968 63.100 -0.291 0.000 0.800 281 P CB -0.052 31.383 31.700 -0.442 0.000 0.787 282 N N -0.255 118.358 118.700 -0.145 0.000 2.571 282 N HA 0.099 4.838 4.740 -0.001 0.000 0.189 282 N C 0.968 176.432 175.510 -0.075 0.000 1.154 282 N CA 0.319 53.316 53.050 -0.089 0.000 0.907 282 N CB -0.075 38.373 38.487 -0.065 0.000 0.977 282 N HN 0.218 nan 8.380 nan 0.000 0.449 283 G N -1.924 106.819 108.800 -0.094 0.000 2.727 283 G HA2 0.211 4.170 3.960 -0.001 0.000 0.289 283 G HA3 0.211 4.170 3.960 -0.001 0.000 0.289 283 G C 0.281 175.120 174.900 -0.101 0.000 1.418 283 G CA -0.528 44.522 45.100 -0.085 0.000 0.818 283 G HN -0.088 nan 8.290 nan 0.000 0.486 284 S N -1.069 114.576 115.700 -0.093 0.000 2.378 284 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 284 S C 2.479 176.984 174.600 -0.159 0.000 1.052 284 S CA 2.169 60.305 58.200 -0.106 0.000 1.084 284 S CB -0.403 62.741 63.200 -0.093 0.000 0.950 284 S HN 0.461 nan 8.310 nan 0.000 0.440 285 L N 0.797 121.886 121.223 -0.224 0.000 2.046 285 L HA 0.166 4.505 4.340 -0.001 0.000 0.208 285 L C 1.291 177.922 176.870 -0.398 0.000 1.077 285 L CA 1.877 56.474 54.840 -0.405 0.000 0.747 285 L CB -1.259 40.492 42.059 -0.514 0.000 0.896 285 L HN 0.648 nan 8.230 nan 0.000 0.432 286 G N -2.678 105.975 108.800 -0.245 0.000 2.655 286 G HA2 0.109 4.069 3.960 -0.001 0.000 0.680 286 G HA3 0.109 4.069 3.960 -0.001 0.000 0.680 286 G C -0.277 174.625 174.900 0.003 0.000 1.302 286 G CA -0.507 44.533 45.100 -0.101 0.000 0.872 286 G HN 0.705 nan 8.290 nan 0.000 0.540 287 A N 0.423 123.287 122.820 0.073 0.000 2.425 287 A HA 0.600 4.919 4.320 -0.001 0.000 0.242 287 A C 0.936 178.763 177.584 0.404 0.000 1.077 287 A CA 0.975 53.121 52.037 0.181 0.000 0.781 287 A CB 0.480 19.619 19.000 0.231 0.000 1.020 287 A HN 1.938 nan 8.150 nan 0.000 0.494 288 M N 1.826 121.692 119.600 0.443 0.000 2.233 288 M HA 0.302 4.782 4.480 -0.001 0.000 0.350 288 M C -1.094 175.360 176.300 0.258 0.000 1.176 288 M CA 0.169 55.566 55.300 0.161 0.000 1.150 288 M CB 0.228 32.883 32.600 0.091 0.000 1.530 288 M HN 0.795 nan 8.290 nan 0.000 0.459 289 H N 2.521 121.503 119.070 -0.147 0.000 2.495 289 H HA 0.484 5.039 4.556 -0.001 0.000 0.348 289 H C -0.955 174.299 175.328 -0.124 0.000 1.113 289 H CA -0.716 55.261 56.048 -0.119 0.000 1.195 289 H CB 1.912 31.626 29.762 -0.080 0.000 1.521 289 H HN 0.537 nan 8.280 nan 0.000 0.509 290 V N 4.573 124.381 119.914 -0.177 0.000 2.383 290 V HA 0.368 4.488 4.120 -0.001 0.000 0.275 290 V C -1.020 174.932 176.094 -0.236 0.000 1.036 290 V CA -0.379 61.775 62.300 -0.244 0.000 0.889 290 V CB -0.202 31.257 31.823 -0.608 0.000 0.985 290 V HN 0.538 nan 8.190 nan 0.000 0.459 291 Y N 3.859 124.018 120.300 -0.235 0.000 2.307 291 Y HA 0.577 5.127 4.550 -0.001 0.000 0.324 291 Y C 0.748 176.692 175.900 0.073 0.000 1.238 291 Y CA -0.695 57.320 58.100 -0.141 0.000 1.280 291 Y CB 1.250 39.460 38.460 -0.415 0.000 1.248 291 Y HN 0.661 nan 8.280 nan 0.000 0.508 292 E N 1.314 121.741 120.200 0.378 0.000 2.402 292 E HA 0.372 4.722 4.350 -0.001 0.000 0.244 292 E C -1.235 175.667 176.600 0.503 0.000 0.945 292 E CA -0.434 56.244 56.400 0.463 0.000 0.774 292 E CB 1.195 31.146 29.700 0.418 0.000 1.296 292 E HN 0.438 nan 8.360 nan 0.000 0.414 293 S N 1.878 117.955 115.700 0.627 0.000 2.549 293 S HA 0.357 4.826 4.470 -0.001 0.000 0.297 293 S C 0.082 174.994 174.600 0.520 0.000 1.115 293 S CA -0.875 57.668 58.200 0.572 0.000 1.059 293 S CB 1.534 65.135 63.200 0.668 0.000 1.046 293 S HN 0.283 nan 8.310 nan 0.000 0.506 294 K N 0.596 121.248 120.400 0.420 0.000 2.180 294 K HA 0.177 4.496 4.320 -0.001 0.000 0.251 294 K C 0.827 177.693 176.600 0.444 0.000 1.014 294 K CA -0.212 56.332 56.287 0.429 0.000 0.913 294 K CB 0.256 32.952 32.500 0.328 0.000 1.008 294 K HN 0.616 nan 8.250 nan 0.000 0.490 295 F N 2.409 122.545 119.950 0.311 0.000 2.161 295 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 295 F C 2.064 177.889 175.800 0.043 0.000 1.089 295 F CA 1.392 59.461 58.000 0.114 0.000 1.282 295 F CB 0.161 39.211 39.000 0.084 0.000 1.010 295 F HN 0.455 nan 8.300 nan 0.000 0.485 296 R N 0.285 120.800 120.500 0.024 0.000 2.096 296 R HA -0.228 4.112 4.340 -0.001 0.000 0.240 296 R C 1.675 177.873 176.300 -0.169 0.000 1.139 296 R CA 2.096 58.115 56.100 -0.135 0.000 0.952 296 R CB -1.416 28.907 30.300 0.040 0.000 0.854 296 R HN 0.358 nan 8.270 nan 0.000 0.436 297 N N 0.421 119.122 118.700 0.002 0.000 2.223 297 N HA -0.169 4.570 4.740 -0.001 0.000 0.185 297 N C 1.380 176.874 175.510 -0.028 0.000 1.016 297 N CA 1.217 54.289 53.050 0.038 0.000 0.863 297 N CB -0.257 38.362 38.487 0.221 0.000 0.983 297 N HN 0.382 nan 8.380 nan 0.000 0.429 298 W N 1.879 123.063 121.300 -0.194 0.000 2.355 298 W HA -0.112 4.548 4.660 -0.001 0.000 0.309 298 W C 1.540 177.899 176.519 -0.266 0.000 1.206 298 W CA 1.665 58.847 57.345 -0.272 0.000 1.284 298 W CB -0.417 28.760 29.460 -0.472 0.000 1.145 298 W HN 0.133 nan 8.180 nan 0.000 0.502 299 S N 0.198 115.388 115.700 -0.851 0.000 2.603 299 S HA -0.052 4.417 4.470 -0.001 0.000 0.220 299 S C 1.328 175.552 174.600 -0.627 0.000 0.967 299 S CA 0.501 58.208 58.200 -0.822 0.000 0.920 299 S CB -0.158 62.571 63.200 -0.785 0.000 0.773 299 S HN 0.136 nan 8.310 nan 0.000 0.529 300 E N 2.240 122.137 120.200 -0.505 0.000 2.065 300 E HA 0.006 4.356 4.350 -0.001 0.000 0.201 300 E C 1.446 177.666 176.600 -0.633 0.000 1.016 300 E CA 1.234 57.362 56.400 -0.454 0.000 0.818 300 E CB -1.340 28.168 29.700 -0.322 0.000 0.749 300 E HN 0.790 nan 8.360 nan 0.000 0.453 301 G N 0.133 108.363 108.800 -0.949 0.000 2.881 301 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.681 301 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.681 301 G C -0.730 173.619 174.900 -0.919 0.000 1.567 301 G CA 0.163 44.590 45.100 -1.121 0.000 1.013 301 G HN 0.166 nan 8.290 nan 0.000 0.580 302 Y N 0.178 120.374 120.300 -0.174 0.000 2.534 302 Y HA 0.588 5.138 4.550 -0.000 0.000 0.329 302 Y C 1.830 177.594 175.900 -0.226 0.000 1.154 302 Y CA 0.065 58.045 58.100 -0.199 0.000 1.192 302 Y CB 1.747 40.053 38.460 -0.256 0.000 1.275 302 Y HN 0.790 nan 8.280 nan 0.000 0.491 303 S N 0.161 115.848 115.700 -0.022 0.000 2.440 303 S HA -0.228 4.241 4.470 -0.001 0.000 0.240 303 S C 0.938 175.365 174.600 -0.289 0.000 1.014 303 S CA 2.218 60.374 58.200 -0.073 0.000 0.980 303 S CB -0.516 62.721 63.200 0.062 0.000 0.775 303 S HN 0.827 nan 8.310 nan 0.000 0.499 304 D N 0.074 120.219 120.400 -0.424 0.000 2.218 304 D HA 0.055 4.695 4.640 -0.001 0.000 0.204 304 D C -0.053 175.937 176.300 -0.518 0.000 0.976 304 D CA 1.013 54.545 54.000 -0.780 0.000 0.853 304 D CB -0.028 39.934 40.800 -1.397 0.000 0.939 304 D HN 0.540 nan 8.370 nan 0.000 0.481 305 F N 0.389 120.364 119.950 0.041 0.000 2.539 305 F HA 0.209 4.736 4.527 -0.001 0.000 0.328 305 F C 0.180 175.917 175.800 -0.106 0.000 1.148 305 F CA -1.025 56.988 58.000 0.022 0.000 0.940 305 F CB 1.702 40.666 39.000 -0.061 0.000 1.194 305 F HN -0.202 nan 8.300 nan 0.000 0.438 306 D N 1.370 121.754 120.400 -0.027 0.000 2.431 306 D HA 0.135 4.774 4.640 -0.001 0.000 0.213 306 D C 0.211 176.148 176.300 -0.605 0.000 1.130 306 D CA -0.110 53.719 54.000 -0.284 0.000 0.834 306 D CB 0.380 40.991 40.800 -0.314 0.000 0.985 306 D HN 0.347 nan 8.370 nan 0.000 0.504 307 R N -0.505 119.525 120.500 -0.784 0.000 2.628 307 R HA 0.688 5.028 4.340 -0.001 0.000 0.288 307 R C -0.573 175.177 176.300 -0.917 0.000 0.980 307 R CA -0.529 54.852 56.100 -1.198 0.000 0.891 307 R CB 2.330 31.605 30.300 -1.709 0.000 1.188 307 R HN 0.080 nan 8.270 nan 0.000 0.450 308 G N 0.858 109.270 108.800 -0.646 0.000 2.524 308 G HA2 0.758 4.717 3.960 -0.001 0.000 0.310 308 G HA3 0.758 4.717 3.960 -0.001 0.000 0.310 308 G C -1.581 173.285 174.900 -0.056 0.000 1.279 308 G CA -0.476 44.493 45.100 -0.218 0.000 0.974 308 G HN 0.655 nan 8.290 nan 0.000 0.484 309 A N 0.851 123.636 122.820 -0.059 0.000 2.486 309 A HA 0.730 5.050 4.320 -0.001 0.000 0.300 309 A C -1.828 175.584 177.584 -0.287 0.000 1.048 309 A CA -0.677 51.354 52.037 -0.011 0.000 0.696 309 A CB 1.199 20.258 19.000 0.098 0.000 1.278 309 A HN 0.653 nan 8.150 nan 0.000 0.405 310 Y N 1.119 121.529 120.300 0.184 0.000 2.353 310 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 310 Y C 0.529 176.476 175.900 0.078 0.000 0.972 310 Y CA -0.245 57.971 58.100 0.194 0.000 1.157 310 Y CB 1.844 40.498 38.460 0.323 0.000 1.157 310 Y HN 0.634 nan 8.280 nan 0.000 0.495 311 V N 5.354 125.223 119.914 -0.076 0.000 2.769 311 V HA 0.661 4.781 4.120 -0.001 0.000 0.312 311 V C -0.684 175.291 176.094 -0.199 0.000 1.058 311 V CA -0.823 61.333 62.300 -0.241 0.000 0.952 311 V CB 1.490 33.005 31.823 -0.514 0.000 1.019 311 V HN 0.672 nan 8.190 nan 0.000 0.445 312 I N 4.965 125.495 120.570 -0.066 0.000 2.493 312 I HA 0.697 4.866 4.170 -0.001 0.000 0.298 312 I C 0.144 176.183 176.117 -0.130 0.000 0.998 312 I CA -0.176 61.076 61.300 -0.081 0.000 1.137 312 I CB 2.005 40.013 38.000 0.014 0.000 1.310 312 I HN 0.880 nan 8.210 nan 0.000 0.445 313 T N 4.264 118.673 114.554 -0.241 0.000 2.665 313 T HA 0.610 4.960 4.350 -0.001 0.000 0.303 313 T C -1.855 172.552 174.700 -0.488 0.000 1.334 313 T CA -0.427 61.535 62.100 -0.230 0.000 1.011 313 T CB 1.025 69.968 68.868 0.124 0.000 1.573 313 T HN 0.221 nan 8.240 nan 0.000 0.492 314 F N 1.562 121.549 119.950 0.062 0.000 2.532 314 F HA 0.739 5.266 4.527 -0.001 0.000 0.321 314 F C 0.176 175.975 175.800 -0.002 0.000 1.089 314 F CA -0.956 57.045 58.000 0.001 0.000 0.926 314 F CB 1.680 40.623 39.000 -0.095 0.000 1.168 314 F HN 0.583 nan 8.300 nan 0.000 0.459 315 I N -0.133 120.497 120.570 0.099 0.000 2.740 315 I HA 0.696 4.866 4.170 -0.001 0.000 0.303 315 I C -2.929 173.010 176.117 -0.297 0.000 1.044 315 I CA -3.062 58.155 61.300 -0.138 0.000 1.064 315 I CB 2.027 40.042 38.000 0.024 0.000 1.249 315 I HN 0.210 nan 8.210 nan 0.000 0.433 316 P HA 0.012 nan 4.420 nan 0.000 0.258 316 P C -0.068 177.028 177.300 -0.340 0.000 1.172 316 P CA 0.219 62.971 63.100 -0.579 0.000 0.762 316 P CB 0.441 31.534 31.700 -1.011 0.000 0.764 317 K N 1.831 122.144 120.400 -0.146 0.000 2.360 317 K HA -0.118 4.202 4.320 -0.001 0.000 0.201 317 K C 1.491 178.088 176.600 -0.004 0.000 1.046 317 K CA 1.458 57.716 56.287 -0.048 0.000 0.940 317 K CB -0.133 32.355 32.500 -0.020 0.000 0.748 317 K HN 0.516 nan 8.250 nan 0.000 0.465 318 S N -0.476 115.213 115.700 -0.018 0.000 2.555 318 S HA -0.051 4.419 4.470 -0.001 0.000 0.230 318 S C 0.200 174.964 174.600 0.274 0.000 0.978 318 S CA -0.075 58.182 58.200 0.095 0.000 0.934 318 S CB -0.157 63.107 63.200 0.107 0.000 0.766 318 S HN 0.166 nan 8.310 nan 0.000 0.533 319 W N 2.366 123.702 121.300 0.061 0.000 2.283 319 W HA 0.547 5.206 4.660 -0.001 0.000 0.341 319 W C 0.962 177.512 176.519 0.051 0.000 1.206 319 W CA -1.735 55.646 57.345 0.060 0.000 1.294 319 W CB 0.022 29.533 29.460 0.085 0.000 1.154 319 W HN 0.117 nan 8.180 nan 0.000 0.613 320 N N -0.150 118.719 118.700 0.282 0.000 2.328 320 N HA -0.049 4.690 4.740 -0.001 0.000 0.247 320 N C 1.167 176.796 175.510 0.198 0.000 1.165 320 N CA 0.317 53.480 53.050 0.187 0.000 0.873 320 N CB 0.023 38.572 38.487 0.103 0.000 1.125 320 N HN 0.333 nan 8.380 nan 0.000 0.513 321 T N -3.752 110.946 114.554 0.239 0.000 3.118 321 T HA 0.193 4.542 4.350 -0.001 0.000 0.260 321 T C 0.833 175.714 174.700 0.302 0.000 1.139 321 T CA 0.330 62.537 62.100 0.177 0.000 1.085 321 T CB 0.052 69.004 68.868 0.139 0.000 0.934 321 T HN 0.134 nan 8.240 nan 0.000 0.518 322 A N 2.724 125.735 122.820 0.319 0.000 3.214 322 A HA 0.578 4.898 4.320 -0.001 0.000 0.304 322 A C -2.577 175.039 177.584 0.052 0.000 0.969 322 A CA -1.487 50.675 52.037 0.209 0.000 0.986 322 A CB 0.563 19.672 19.000 0.181 0.000 1.073 322 A HN 0.373 nan 8.150 nan 0.000 0.487 323 P HA 0.216 nan 4.420 nan 0.000 0.276 323 P C -0.202 177.086 177.300 -0.021 0.000 1.252 323 P CA -0.106 63.023 63.100 0.048 0.000 0.802 323 P CB 1.098 32.871 31.700 0.122 0.000 1.035 324 D N -0.452 119.938 120.400 -0.018 0.000 2.149 324 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 324 D C 0.584 176.869 176.300 -0.025 0.000 1.001 324 D CA 2.029 56.009 54.000 -0.033 0.000 0.849 324 D CB -0.101 40.691 40.800 -0.012 0.000 0.939 324 D HN 0.235 nan 8.370 nan 0.000 0.449 325 K N -0.067 120.338 120.400 0.010 0.000 2.463 325 K HA 0.408 4.728 4.320 -0.001 0.000 0.255 325 K C -1.483 175.168 176.600 0.085 0.000 0.942 325 K CA -0.843 55.466 56.287 0.036 0.000 0.814 325 K CB 1.965 34.487 32.500 0.037 0.000 1.122 325 K HN -0.152 nan 8.250 nan 0.000 0.425 326 V N 3.520 123.487 119.914 0.088 0.000 2.483 326 V HA 0.766 4.886 4.120 -0.001 0.000 0.295 326 V C -1.567 174.633 176.094 0.177 0.000 1.035 326 V CA -0.581 61.825 62.300 0.177 0.000 0.896 326 V CB 1.236 33.171 31.823 0.186 0.000 0.986 326 V HN 0.747 nan 8.190 nan 0.000 0.447 327 K N 4.381 124.908 120.400 0.212 0.000 2.358 327 K HA 0.561 4.881 4.320 -0.001 0.000 0.260 327 K C -0.515 176.200 176.600 0.192 0.000 0.956 327 K CA -0.478 55.903 56.287 0.157 0.000 0.834 327 K CB 1.425 33.971 32.500 0.078 0.000 1.102 327 K HN 0.740 nan 8.250 nan 0.000 0.431 328 Q N 1.668 121.565 119.800 0.162 0.000 2.361 328 Q HA 0.403 4.742 4.340 -0.001 0.000 0.276 328 Q C 0.518 176.516 176.000 -0.004 0.000 1.022 328 Q CA 1.179 57.073 55.803 0.152 0.000 0.898 328 Q CB 0.642 29.475 28.738 0.159 0.000 1.246 328 Q HN 0.937 nan 8.270 nan 0.000 0.410 329 G N 1.428 110.135 108.800 -0.155 0.000 2.698 329 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.225 329 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.225 329 G C -1.824 172.775 174.900 -0.501 0.000 1.345 329 G CA -0.423 44.258 45.100 -0.698 0.000 0.871 329 G HN 0.643 nan 8.290 nan 0.000 0.540 330 W N 1.064 121.946 121.300 -0.696 0.000 3.800 330 W HA 0.432 5.092 4.660 -0.000 0.000 0.299 330 W C -2.361 174.069 176.519 -0.149 0.000 1.231 330 W CA -0.785 56.383 57.345 -0.295 0.000 1.232 330 W CB 1.669 31.058 29.460 -0.119 0.000 1.291 330 W HN 0.758 nan 8.180 nan 0.000 0.514 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 62.435 63.100 -1.109 0.000 0.800 331 P CB 0.000 31.304 31.700 -0.660 0.000 0.726