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 2ibp_1_B DATA FIRST_RESID 3 DATA SEQUENCE EQTVQVKTTG KILQSPcGPI IHGLEDVLIK STSISDIDGE KGILWYRGYR DATA SEQUENCE IEELARLSTY EEVSYLILYG RLPTKRELED YINRMKKYRE LHPATVEVIR DATA SEQUENCE NLAKAHPMFA LEAAVAAEGA YDEDNQKLIE ALSVGRYKAE EKELAYRIAE DATA SEQUENCE KLVAKMPTIV AYHYRFSRGL EVVRPRDDLG HAANFLYMMF GREPDPLASR DATA SEQUENCE GIDLYLILHA DHEVPASTFA AHVVASTLSD LYSSVAAAIA ALKGPLHGGA DATA SEQUENCE NEMAVRNYLE IGTPAKAKEI VEAATKPGGP KLMGVGHRVY KAYDPRAKIF DATA SEQUENCE KEFSRDYVAK FGDPQNLFAI ASAIEQEVLS HPYFQQRKLY PNVDFWSGIA DATA SEQUENCE FYYMGIPYEY FTPIFAMSRV VGWVAHVLEY WENNRIFRPR AcYIGPHDLQ DATA SEQUENCE YIPLEQR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.010 0.000 1.382 3 E CA 0.000 56.406 56.400 0.010 0.000 0.976 3 E CB 0.000 29.707 29.700 0.011 0.000 0.812 4 Q N 1.260 121.066 119.800 0.011 0.000 2.495 4 Q HA 0.653 4.928 4.340 -0.109 0.000 0.287 4 Q C -1.181 174.826 176.000 0.012 0.000 1.078 4 Q CA -1.031 54.778 55.803 0.010 0.000 0.793 4 Q CB 2.256 30.999 28.738 0.009 0.000 1.459 4 Q HN 0.315 nan 8.270 nan 0.000 0.422 5 T N 1.021 115.581 114.554 0.011 0.000 2.829 5 T HA 0.558 4.843 4.350 -0.109 0.000 0.282 5 T C -0.675 174.032 174.700 0.011 0.000 0.990 5 T CA -0.486 61.620 62.100 0.012 0.000 1.028 5 T CB 1.306 70.180 68.868 0.010 0.000 0.951 5 T HN 0.397 nan 8.240 nan 0.000 0.460 6 V N 3.448 123.370 119.914 0.012 0.000 2.604 6 V HA 0.367 4.422 4.120 -0.109 0.000 0.305 6 V C -0.292 175.808 176.094 0.010 0.000 1.043 6 V CA -1.017 61.290 62.300 0.012 0.000 0.888 6 V CB 2.000 33.832 31.823 0.015 0.000 0.995 6 V HN 0.816 nan 8.190 nan 0.000 0.429 7 Q N 2.745 122.550 119.800 0.008 0.000 2.349 7 Q HA 0.517 4.791 4.340 -0.109 0.000 0.254 7 Q C -1.046 174.958 176.000 0.005 0.000 0.980 7 Q CA -0.305 55.501 55.803 0.006 0.000 0.924 7 Q CB 1.867 30.608 28.738 0.004 0.000 1.209 7 Q HN 0.566 nan 8.270 nan 0.000 0.445 8 V N 3.904 123.821 119.914 0.005 0.000 2.384 8 V HA 0.258 4.313 4.120 -0.109 0.000 0.287 8 V C -0.126 175.968 176.094 -0.002 0.000 1.020 8 V CA -0.829 61.472 62.300 0.002 0.000 0.850 8 V CB 1.535 33.360 31.823 0.004 0.000 0.987 8 V HN 0.629 nan 8.190 nan 0.000 0.436 9 K N 2.518 122.915 120.400 -0.005 0.000 2.234 9 K HA 0.605 4.860 4.320 -0.109 0.000 0.282 9 K C -0.174 176.419 176.600 -0.012 0.000 1.039 9 K CA -0.141 56.142 56.287 -0.007 0.000 0.928 9 K CB 1.568 34.065 32.500 -0.006 0.000 1.039 9 K HN 0.721 nan 8.250 nan 0.000 0.470 10 T N -0.063 114.484 114.554 -0.011 0.000 2.923 10 T HA 0.174 4.459 4.350 -0.109 0.000 0.311 10 T C 0.525 175.217 174.700 -0.014 0.000 1.183 10 T CA -0.652 61.438 62.100 -0.016 0.000 1.020 10 T CB 1.378 70.238 68.868 -0.013 0.000 1.165 10 T HN 0.674 nan 8.240 nan 0.000 0.482 11 T N 0.568 115.111 114.554 -0.019 0.000 3.069 11 T HA 0.408 4.692 4.350 -0.109 0.000 0.252 11 T C 1.057 175.748 174.700 -0.015 0.000 1.053 11 T CA 0.248 62.339 62.100 -0.016 0.000 0.964 11 T CB -0.053 68.803 68.868 -0.019 0.000 1.005 11 T HN 0.701 nan 8.240 nan 0.000 0.532 12 G N 0.959 109.750 108.800 -0.014 0.000 2.525 12 G HA2 0.531 4.425 3.960 -0.109 0.000 0.287 12 G HA3 0.531 4.425 3.960 -0.109 0.000 0.287 12 G C -0.785 174.122 174.900 0.012 0.000 1.350 12 G CA -1.044 44.053 45.100 -0.006 0.000 1.039 12 G HN 0.399 nan 8.290 nan 0.000 0.513 13 K N -0.525 119.897 120.400 0.037 0.000 2.130 13 K HA 0.450 4.705 4.320 -0.109 0.000 0.268 13 K C -0.597 176.035 176.600 0.053 0.000 0.983 13 K CA -0.199 56.117 56.287 0.047 0.000 0.893 13 K CB 1.973 34.517 32.500 0.073 0.000 1.066 13 K HN 0.238 nan 8.250 nan 0.000 0.450 14 I N 4.026 124.607 120.570 0.018 0.000 2.377 14 I HA 0.280 4.385 4.170 -0.109 0.000 0.293 14 I C -0.392 175.706 176.117 -0.033 0.000 0.987 14 I CA -0.822 60.479 61.300 0.002 0.000 1.185 14 I CB 1.047 39.046 38.000 -0.001 0.000 1.341 14 I HN 0.304 nan 8.210 nan 0.000 0.455 15 L N 5.600 126.787 121.223 -0.061 0.000 2.322 15 L HA 0.430 4.704 4.340 -0.109 0.000 0.279 15 L C 0.021 176.853 176.870 -0.062 0.000 1.036 15 L CA -0.598 54.182 54.840 -0.101 0.000 0.807 15 L CB 1.523 43.468 42.059 -0.190 0.000 1.226 15 L HN 0.605 nan 8.230 nan 0.000 0.433 16 Q N 2.378 122.144 119.800 -0.056 0.000 2.288 16 Q HA 0.430 4.705 4.340 -0.109 0.000 0.254 16 Q C -0.678 175.299 176.000 -0.039 0.000 0.932 16 Q CA -0.282 55.498 55.803 -0.038 0.000 0.902 16 Q CB 1.402 30.120 28.738 -0.033 0.000 1.203 16 Q HN 0.752 nan 8.270 nan 0.000 0.415 17 S N 2.296 117.981 115.700 -0.025 0.000 2.579 17 S HA 0.484 4.889 4.470 -0.109 0.000 0.272 17 S C -2.446 172.148 174.600 -0.009 0.000 1.141 17 S CA -1.176 57.011 58.200 -0.021 0.000 0.843 17 S CB 1.609 64.800 63.200 -0.016 0.000 1.122 17 S HN 0.564 nan 8.310 nan 0.000 0.468 18 P HA 0.119 nan 4.420 nan 0.000 0.222 18 P C 0.748 178.057 177.300 0.016 0.000 1.147 18 P CA 0.698 63.801 63.100 0.005 0.000 0.790 18 P CB -0.237 31.468 31.700 0.008 0.000 0.780 19 c N -1.677 116.935 118.600 0.019 0.000 2.697 19 c HA 0.599 5.103 4.570 -0.109 0.000 0.267 19 c C 1.340 175.442 174.090 0.020 0.000 1.278 19 c CA 0.414 56.760 56.329 0.027 0.000 1.708 19 c CB -1.402 41.130 42.510 0.038 0.000 1.860 19 c HN 0.413 nan 8.230 nan 0.000 0.589 20 G N 1.352 110.159 108.800 0.012 0.000 2.423 20 G HA2 0.056 3.951 3.960 -0.109 0.000 0.684 20 G HA3 0.056 3.951 3.960 -0.109 0.000 0.684 20 G C -3.220 171.683 174.900 0.004 0.000 1.309 20 G CA -1.077 44.028 45.100 0.009 0.000 0.950 20 G HN -0.064 nan 8.290 nan 0.000 0.587 21 P HA 0.432 nan 4.420 nan 0.000 0.268 21 P C -0.199 177.104 177.300 0.004 0.000 1.205 21 P CA 0.146 63.245 63.100 -0.001 0.000 0.771 21 P CB 0.636 32.337 31.700 0.000 0.000 0.858 22 I N 3.566 124.135 120.570 -0.002 0.000 2.389 22 I HA 0.321 4.425 4.170 -0.109 0.000 0.288 22 I C 0.645 176.776 176.117 0.023 0.000 0.999 22 I CA -0.985 60.321 61.300 0.010 0.000 1.129 22 I CB 1.348 39.346 38.000 -0.003 0.000 1.288 22 I HN 0.133 nan 8.210 nan 0.000 0.444 23 I N 5.849 126.443 120.570 0.039 0.000 2.347 23 I HA 0.074 4.179 4.170 -0.109 0.000 0.294 23 I C 0.748 176.926 176.117 0.102 0.000 1.090 23 I CA -0.087 61.243 61.300 0.050 0.000 1.314 23 I CB -0.162 37.853 38.000 0.026 0.000 1.423 23 I HN 0.551 nan 8.210 nan 0.000 0.503 24 H N 6.321 125.382 119.070 -0.016 0.000 3.046 24 H HA 0.052 4.543 4.556 -0.108 0.000 0.303 24 H C 1.274 176.588 175.328 -0.024 0.000 1.002 24 H CA 0.603 56.641 56.048 -0.016 0.000 1.460 24 H CB 0.581 30.332 29.762 -0.018 0.000 1.493 24 H HN 0.963 nan 8.280 nan 0.000 0.559 25 G N 4.583 113.371 108.800 -0.019 0.000 2.153 25 G HA2 -0.308 3.587 3.960 -0.109 0.000 0.252 25 G HA3 -0.308 3.587 3.960 -0.109 0.000 0.252 25 G C 0.733 175.597 174.900 -0.060 0.000 0.994 25 G CA 0.210 45.253 45.100 -0.095 0.000 0.698 25 G HN 0.882 nan 8.290 nan 0.000 0.521 26 L N -1.241 119.972 121.223 -0.016 0.000 3.781 26 L HA -0.197 4.078 4.340 -0.109 0.000 0.426 26 L C 0.894 177.706 176.870 -0.097 0.000 1.197 26 L CA 1.121 55.934 54.840 -0.044 0.000 0.907 26 L CB -1.319 40.705 42.059 -0.058 0.000 1.812 26 L HN 0.733 nan 8.230 nan 0.000 0.956 27 E N 1.358 121.512 120.200 -0.076 0.000 2.493 27 E HA -0.033 4.252 4.350 -0.109 0.000 0.255 27 E C 0.809 177.360 176.600 -0.081 0.000 0.999 27 E CA 0.444 56.790 56.400 -0.091 0.000 0.934 27 E CB 0.347 30.006 29.700 -0.068 0.000 0.940 27 E HN 0.294 nan 8.360 nan 0.000 0.473 28 D N 1.433 121.770 120.400 -0.105 0.000 2.911 28 D HA -0.171 4.404 4.640 -0.109 0.000 0.199 28 D C -0.387 175.863 176.300 -0.082 0.000 1.041 28 D CA 0.759 54.707 54.000 -0.086 0.000 1.013 28 D CB -1.324 39.442 40.800 -0.056 0.000 1.093 28 D HN 0.236 nan 8.370 nan 0.000 0.431 29 V N 1.600 121.456 119.914 -0.097 0.000 2.572 29 V HA 0.112 4.166 4.120 -0.109 0.000 0.291 29 V C 1.245 177.281 176.094 -0.095 0.000 1.039 29 V CA -0.170 62.086 62.300 -0.074 0.000 1.055 29 V CB 0.996 32.784 31.823 -0.058 0.000 0.969 29 V HN 0.058 nan 8.190 nan 0.000 0.482 30 L N 5.994 127.188 121.223 -0.048 0.000 2.349 30 L HA 0.347 4.621 4.340 -0.109 0.000 0.275 30 L C 1.090 177.960 176.870 -0.000 0.000 1.115 30 L CA 0.072 54.891 54.840 -0.034 0.000 0.820 30 L CB 0.834 42.891 42.059 -0.004 0.000 1.135 30 L HN 0.746 nan 8.230 nan 0.000 0.445 31 I N -0.140 120.431 120.570 0.001 0.000 4.187 31 I HA 0.294 4.398 4.170 -0.109 0.000 0.326 31 I C 0.232 176.456 176.117 0.179 0.000 1.302 31 I CA -0.129 61.236 61.300 0.108 0.000 1.196 31 I CB 0.279 38.325 38.000 0.077 0.000 1.095 31 I HN 0.630 nan 8.210 nan 0.000 0.411 32 K N 1.213 121.690 120.400 0.128 0.000 2.772 32 K HA 0.404 4.659 4.320 -0.109 0.000 0.292 32 K C -1.096 175.576 176.600 0.119 0.000 1.049 32 K CA -0.453 55.939 56.287 0.174 0.000 0.846 32 K CB 0.847 33.534 32.500 0.311 0.000 1.514 32 K HN 0.079 nan 8.250 nan 0.000 0.373 33 S N 0.034 115.802 115.700 0.113 0.000 2.617 33 S HA 0.600 5.004 4.470 -0.109 0.000 0.283 33 S C -0.413 174.254 174.600 0.112 0.000 1.189 33 S CA -0.382 57.869 58.200 0.085 0.000 1.036 33 S CB 1.704 64.937 63.200 0.055 0.000 1.014 33 S HN 0.687 nan 8.310 nan 0.000 0.522 34 T N -0.260 114.349 114.554 0.092 0.000 2.900 34 T HA 0.573 4.858 4.350 -0.109 0.000 0.303 34 T C 0.180 174.908 174.700 0.046 0.000 1.142 34 T CA -0.193 61.962 62.100 0.092 0.000 1.007 34 T CB 1.506 70.458 68.868 0.141 0.000 1.156 34 T HN 1.008 nan 8.240 nan 0.000 0.490 35 S N 2.441 118.156 115.700 0.024 0.000 2.663 35 S HA 0.309 4.714 4.470 -0.109 0.000 0.243 35 S C 1.445 176.050 174.600 0.008 0.000 1.009 35 S CA -0.425 57.782 58.200 0.011 0.000 0.988 35 S CB -0.441 62.766 63.200 0.011 0.000 0.896 35 S HN 0.657 nan 8.310 nan 0.000 0.502 36 I N 2.230 122.788 120.570 -0.020 0.000 2.206 36 I HA 0.047 4.152 4.170 -0.109 0.000 0.239 36 I C 1.135 177.290 176.117 0.062 0.000 1.078 36 I CA 0.832 62.099 61.300 -0.056 0.000 1.367 36 I CB -0.098 37.741 38.000 -0.269 0.000 1.078 36 I HN 0.513 nan 8.210 nan 0.000 0.413 37 S N -1.116 114.657 115.700 0.122 0.000 2.579 37 S HA 0.586 4.991 4.470 -0.109 0.000 0.272 37 S C -1.262 173.459 174.600 0.201 0.000 1.141 37 S CA -0.941 57.410 58.200 0.250 0.000 0.843 37 S CB 3.067 66.469 63.200 0.336 0.000 1.122 37 S HN 0.081 nan 8.310 nan 0.000 0.468 38 D N -0.221 120.346 120.400 0.278 0.000 2.661 38 D HA 0.664 5.239 4.640 -0.109 0.000 0.228 38 D C -1.406 175.111 176.300 0.361 0.000 1.183 38 D CA -0.469 53.677 54.000 0.244 0.000 0.844 38 D CB 1.733 42.621 40.800 0.147 0.000 1.555 38 D HN 0.681 nan 8.370 nan 0.000 0.453 39 I N 1.605 122.301 120.570 0.210 0.000 2.498 39 I HA 0.255 4.360 4.170 -0.109 0.000 0.290 39 I C -0.864 175.367 176.117 0.190 0.000 1.032 39 I CA -0.842 60.538 61.300 0.134 0.000 1.073 39 I CB 2.106 39.994 38.000 -0.186 0.000 1.251 39 I HN 0.203 nan 8.210 nan 0.000 0.426 40 D N 4.872 125.421 120.400 0.249 0.000 2.467 40 D HA 0.237 4.812 4.640 -0.109 0.000 0.220 40 D C 1.050 177.419 176.300 0.115 0.000 1.103 40 D CA -0.283 53.842 54.000 0.207 0.000 0.886 40 D CB 1.752 42.728 40.800 0.294 0.000 1.025 40 D HN 0.736 nan 8.370 nan 0.000 0.514 41 G N 3.274 112.101 108.800 0.045 0.000 2.432 41 G HA2 -0.226 3.669 3.960 -0.109 0.000 0.219 41 G HA3 -0.226 3.669 3.960 -0.109 0.000 0.219 41 G C 1.243 176.210 174.900 0.112 0.000 1.135 41 G CA 0.409 45.535 45.100 0.042 0.000 0.767 41 G HN 0.429 nan 8.290 nan 0.000 0.550 42 E N 0.846 121.097 120.200 0.084 0.000 2.072 42 E HA -0.032 4.253 4.350 -0.109 0.000 0.190 42 E C 2.323 178.955 176.600 0.054 0.000 0.982 42 E CA 0.846 57.288 56.400 0.072 0.000 0.803 42 E CB -0.153 29.584 29.700 0.062 0.000 0.755 42 E HN 0.427 nan 8.360 nan 0.000 0.453 43 K N -0.515 119.919 120.400 0.057 0.000 2.356 43 K HA 0.134 4.388 4.320 -0.109 0.000 0.195 43 K C 0.698 177.289 176.600 -0.014 0.000 1.037 43 K CA 0.535 56.834 56.287 0.020 0.000 1.014 43 K CB 0.598 33.118 32.500 0.034 0.000 0.815 43 K HN 0.170 nan 8.250 nan 0.000 0.507 44 G N 2.540 111.371 108.800 0.052 0.000 2.326 44 G HA2 -0.233 3.662 3.960 -0.109 0.000 0.286 44 G HA3 -0.233 3.662 3.960 -0.109 0.000 0.286 44 G C -0.263 174.598 174.900 -0.065 0.000 1.096 44 G CA -0.155 44.970 45.100 0.041 0.000 1.003 44 G HN 0.213 nan 8.290 nan 0.000 0.503 45 I N -0.328 120.206 120.570 -0.060 0.000 2.509 45 I HA 0.663 4.768 4.170 -0.109 0.000 0.293 45 I C -0.217 175.679 176.117 -0.368 0.000 1.020 45 I CA -1.302 59.767 61.300 -0.386 0.000 1.088 45 I CB 1.948 39.506 38.000 -0.737 0.000 1.267 45 I HN 0.146 nan 8.210 nan 0.000 0.430 46 L N 6.438 127.398 121.223 -0.439 0.000 2.362 46 L HA 0.614 4.888 4.340 -0.109 0.000 0.275 46 L C -1.735 174.926 176.870 -0.349 0.000 0.998 46 L CA -0.164 54.558 54.840 -0.196 0.000 0.820 46 L CB 1.660 43.712 42.059 -0.012 0.000 1.270 46 L HN 0.475 nan 8.230 nan 0.000 0.415 47 W N 4.110 125.417 121.300 0.012 0.000 2.736 47 W HA 0.394 4.988 4.660 -0.111 0.000 0.335 47 W C -1.333 175.293 176.519 0.178 0.000 1.059 47 W CA -0.629 56.736 57.345 0.034 0.000 1.226 47 W CB 1.853 31.345 29.460 0.052 0.000 1.416 47 W HN 0.334 nan 8.180 nan 0.000 0.505 48 Y N 2.523 123.026 120.300 0.338 0.000 2.334 48 Y HA 0.276 4.762 4.550 -0.107 0.000 0.336 48 Y C 0.902 176.963 175.900 0.268 0.000 0.960 48 Y CA -1.896 56.346 58.100 0.236 0.000 1.164 48 Y CB 0.835 39.396 38.460 0.167 0.000 1.155 48 Y HN 0.377 nan 8.280 nan 0.000 0.478 49 R N 1.837 122.534 120.500 0.328 0.000 3.516 49 R HA -0.230 4.045 4.340 -0.109 0.000 0.271 49 R C 1.133 177.549 176.300 0.194 0.000 1.098 49 R CA 0.943 57.183 56.100 0.233 0.000 0.732 49 R CB -2.006 28.448 30.300 0.256 0.000 1.152 49 R HN 1.245 nan 8.270 nan 0.000 0.455 50 G N -2.049 106.822 108.800 0.119 0.000 2.217 50 G HA2 -0.375 3.520 3.960 -0.109 0.000 0.246 50 G HA3 -0.375 3.520 3.960 -0.109 0.000 0.246 50 G C -0.116 174.777 174.900 -0.012 0.000 0.990 50 G CA 0.398 45.441 45.100 -0.095 0.000 0.627 50 G HN 0.377 nan 8.290 nan 0.000 0.522 51 Y N 1.448 121.928 120.300 0.300 0.000 2.320 51 Y HA 0.640 5.125 4.550 -0.110 0.000 0.334 51 Y C 1.295 177.340 175.900 0.240 0.000 1.055 51 Y CA -0.878 57.383 58.100 0.268 0.000 1.143 51 Y CB 0.819 39.376 38.460 0.162 0.000 1.193 51 Y HN 0.084 nan 8.280 nan 0.000 0.477 52 R N 2.293 122.941 120.500 0.246 0.000 2.590 52 R HA 0.018 4.292 4.340 -0.109 0.000 0.274 52 R C 1.122 177.348 176.300 -0.122 0.000 1.061 52 R CA -0.188 55.829 56.100 -0.137 0.000 1.081 52 R CB 0.553 30.722 30.300 -0.217 0.000 0.984 52 R HN 0.777 nan 8.270 nan 0.000 0.448 53 I N 2.841 123.245 120.570 -0.277 0.000 2.335 53 I HA -0.244 3.861 4.170 -0.109 0.000 0.251 53 I C 1.375 177.393 176.117 -0.165 0.000 1.129 53 I CA 1.727 62.850 61.300 -0.296 0.000 1.402 53 I CB -0.081 37.690 38.000 -0.382 0.000 1.069 53 I HN 0.614 nan 8.210 nan 0.000 0.424 54 E N 0.461 120.571 120.200 -0.150 0.000 2.085 54 E HA -0.220 4.065 4.350 -0.109 0.000 0.194 54 E C 2.152 178.724 176.600 -0.047 0.000 0.994 54 E CA 1.504 57.847 56.400 -0.095 0.000 0.801 54 E CB -0.259 29.381 29.700 -0.100 0.000 0.743 54 E HN 0.483 nan 8.360 nan 0.000 0.453 55 E N 0.203 120.388 120.200 -0.025 0.000 2.072 55 E HA -0.118 4.166 4.350 -0.109 0.000 0.191 55 E C 2.293 178.900 176.600 0.011 0.000 0.985 55 E CA 0.728 57.137 56.400 0.016 0.000 0.801 55 E CB -0.236 29.509 29.700 0.075 0.000 0.750 55 E HN 0.323 nan 8.360 nan 0.000 0.452 56 L N 0.514 121.740 121.223 0.005 0.000 2.056 56 L HA -0.110 4.165 4.340 -0.109 0.000 0.207 56 L C 2.590 179.470 176.870 0.018 0.000 1.078 56 L CA 1.103 55.947 54.840 0.007 0.000 0.749 56 L CB -0.595 41.480 42.059 0.026 0.000 0.901 56 L HN 0.047 nan 8.230 nan 0.000 0.433 57 A N 0.100 122.922 122.820 0.004 0.000 1.933 57 A HA -0.228 4.027 4.320 -0.109 0.000 0.218 57 A C 2.467 180.071 177.584 0.033 0.000 1.175 57 A CA 1.706 53.759 52.037 0.027 0.000 0.628 57 A CB -0.529 18.479 19.000 0.013 0.000 0.814 57 A HN 0.349 nan 8.150 nan 0.000 0.444 58 R N -0.724 119.786 120.500 0.016 0.000 2.073 58 R HA 0.084 4.359 4.340 -0.109 0.000 0.229 58 R C 1.367 177.680 176.300 0.022 0.000 1.120 58 R CA 1.425 57.535 56.100 0.018 0.000 0.967 58 R CB -0.164 30.140 30.300 0.006 0.000 0.862 58 R HN 0.502 nan 8.270 nan 0.000 0.436 59 L N -0.584 120.649 121.223 0.016 0.000 2.701 59 L HA 0.251 4.526 4.340 -0.109 0.000 0.238 59 L C 0.883 177.758 176.870 0.009 0.000 1.106 59 L CA -0.308 54.538 54.840 0.011 0.000 0.898 59 L CB 0.959 43.019 42.059 0.002 0.000 1.188 59 L HN 0.023 nan 8.230 nan 0.000 0.508 60 S N -0.713 114.997 115.700 0.017 0.000 2.776 60 S HA 0.710 5.115 4.470 -0.109 0.000 0.306 60 S C -0.124 174.509 174.600 0.055 0.000 1.114 60 S CA -0.202 58.009 58.200 0.018 0.000 0.973 60 S CB 1.513 64.715 63.200 0.003 0.000 1.250 60 S HN 0.250 nan 8.310 nan 0.000 0.549 61 T N -1.089 113.505 114.554 0.067 0.000 2.865 61 T HA 0.417 4.702 4.350 -0.109 0.000 0.294 61 T C 0.190 174.976 174.700 0.145 0.000 1.119 61 T CA -0.520 61.649 62.100 0.116 0.000 1.007 61 T CB 0.708 69.642 68.868 0.110 0.000 1.225 61 T HN 0.568 nan 8.240 nan 0.000 0.515 62 Y N 1.109 121.447 120.300 0.063 0.000 2.224 62 Y HA -0.046 4.437 4.550 -0.111 0.000 0.289 62 Y C 2.164 178.074 175.900 0.017 0.000 1.146 62 Y CA 1.952 60.068 58.100 0.025 0.000 1.182 62 Y CB -0.393 38.068 38.460 0.001 0.000 0.983 62 Y HN 0.828 nan 8.280 nan 0.000 0.524 63 E N 0.282 120.522 120.200 0.066 0.000 2.038 63 E HA -0.249 4.035 4.350 -0.109 0.000 0.195 63 E C 2.200 178.856 176.600 0.093 0.000 1.000 63 E CA 1.823 58.286 56.400 0.105 0.000 0.803 63 E CB -0.323 29.488 29.700 0.186 0.000 0.750 63 E HN 0.633 nan 8.360 nan 0.000 0.448 64 E N 0.142 120.359 120.200 0.029 0.000 2.072 64 E HA -0.142 4.142 4.350 -0.109 0.000 0.191 64 E C 1.961 178.529 176.600 -0.054 0.000 0.985 64 E CA 0.958 57.339 56.400 -0.031 0.000 0.801 64 E CB 0.170 29.841 29.700 -0.049 0.000 0.750 64 E HN 0.075 nan 8.360 nan 0.000 0.452 65 V N 1.228 121.099 119.914 -0.072 0.000 2.427 65 V HA -0.260 3.795 4.120 -0.109 0.000 0.248 65 V C 2.560 178.533 176.094 -0.201 0.000 1.051 65 V CA 1.890 64.148 62.300 -0.070 0.000 1.048 65 V CB -0.498 31.343 31.823 0.031 0.000 0.666 65 V HN 0.431 nan 8.190 nan 0.000 0.456 66 S N -0.547 114.906 115.700 -0.411 0.000 2.368 66 S HA -0.299 4.105 4.470 -0.109 0.000 0.225 66 S C 2.005 176.469 174.600 -0.227 0.000 1.030 66 S CA 1.770 59.699 58.200 -0.452 0.000 0.999 66 S CB -0.872 61.905 63.200 -0.705 0.000 0.844 66 S HN 0.643 nan 8.310 nan 0.000 0.459 67 Y N 1.916 122.003 120.300 -0.355 0.000 2.128 67 Y HA -0.110 4.376 4.550 -0.107 0.000 0.284 67 Y C 2.313 178.125 175.900 -0.146 0.000 1.154 67 Y CA 1.636 59.477 58.100 -0.431 0.000 1.149 67 Y CB -0.474 37.601 38.460 -0.641 0.000 0.976 67 Y HN 0.331 nan 8.280 nan 0.000 0.505 68 L N 0.557 121.848 121.223 0.113 0.000 1.989 68 L HA -0.239 4.036 4.340 -0.109 0.000 0.211 68 L C 2.160 179.028 176.870 -0.004 0.000 1.071 68 L CA 1.948 56.846 54.840 0.097 0.000 0.749 68 L CB -0.857 41.230 42.059 0.048 0.000 0.890 68 L HN 0.380 nan 8.230 nan 0.000 0.431 69 I N -1.183 119.322 120.570 -0.109 0.000 2.226 69 I HA -0.274 3.830 4.170 -0.109 0.000 0.245 69 I C 2.344 178.340 176.117 -0.202 0.000 1.100 69 I CA 1.180 62.373 61.300 -0.179 0.000 1.374 69 I CB -0.373 37.450 38.000 -0.296 0.000 1.057 69 I HN 0.356 nan 8.210 nan 0.000 0.413 70 L N 0.002 121.057 121.223 -0.280 0.000 2.044 70 L HA -0.187 4.088 4.340 -0.109 0.000 0.205 70 L C 2.113 178.743 176.870 -0.400 0.000 1.075 70 L CA 2.078 56.671 54.840 -0.412 0.000 0.747 70 L CB -0.716 40.984 42.059 -0.597 0.000 0.903 70 L HN 0.148 nan 8.230 nan 0.000 0.435 71 Y N -0.604 119.576 120.300 -0.201 0.000 2.503 71 Y HA 0.377 4.863 4.550 -0.105 0.000 0.278 71 Y C 1.946 177.805 175.900 -0.069 0.000 1.111 71 Y CA 0.431 58.411 58.100 -0.201 0.000 1.270 71 Y CB -0.018 38.104 38.460 -0.564 0.000 1.063 71 Y HN 0.284 nan 8.280 nan 0.000 0.548 72 G N 0.658 109.508 108.800 0.084 0.000 2.176 72 G HA2 -0.239 3.655 3.960 -0.109 0.000 0.232 72 G HA3 -0.239 3.655 3.960 -0.109 0.000 0.232 72 G C 0.250 175.244 174.900 0.157 0.000 0.986 72 G CA 0.107 45.268 45.100 0.101 0.000 0.643 72 G HN 0.479 nan 8.290 nan 0.000 0.522 73 R N -1.102 119.519 120.500 0.201 0.000 2.752 73 R HA 0.759 5.033 4.340 -0.109 0.000 0.271 73 R C -0.521 175.910 176.300 0.219 0.000 1.026 73 R CA -1.269 54.964 56.100 0.223 0.000 0.901 73 R CB 0.779 31.185 30.300 0.177 0.000 1.243 73 R HN 0.132 nan 8.270 nan 0.000 0.463 74 L N 2.175 123.461 121.223 0.105 0.000 2.426 74 L HA 0.352 4.626 4.340 -0.109 0.000 0.271 74 L C -1.765 175.038 176.870 -0.111 0.000 1.169 74 L CA -1.804 53.010 54.840 -0.042 0.000 0.836 74 L CB 0.525 42.502 42.059 -0.137 0.000 1.112 74 L HN 0.485 nan 8.230 nan 0.000 0.465 75 P HA 0.137 nan 4.420 nan 0.000 0.277 75 P C -0.472 176.625 177.300 -0.339 0.000 1.240 75 P CA -0.506 62.193 63.100 -0.669 0.000 0.798 75 P CB 0.839 31.734 31.700 -1.342 0.000 0.979 76 T N -1.763 112.638 114.554 -0.255 0.000 2.754 76 T HA 0.121 4.405 4.350 -0.109 0.000 0.286 76 T C 1.349 175.951 174.700 -0.164 0.000 0.997 76 T CA -0.435 61.572 62.100 -0.155 0.000 0.982 76 T CB 0.700 69.506 68.868 -0.103 0.000 1.027 76 T HN 0.444 nan 8.240 nan 0.000 0.529 77 K N 0.045 120.382 120.400 -0.105 0.000 2.032 77 K HA -0.217 4.038 4.320 -0.109 0.000 0.209 77 K C 2.473 179.027 176.600 -0.078 0.000 1.048 77 K CA 1.422 57.659 56.287 -0.084 0.000 0.927 77 K CB -0.203 32.265 32.500 -0.053 0.000 0.712 77 K HN 0.534 nan 8.250 nan 0.000 0.441 78 R N 1.403 121.863 120.500 -0.067 0.000 2.081 78 R HA -0.103 4.172 4.340 -0.109 0.000 0.235 78 R C 1.743 178.009 176.300 -0.057 0.000 1.131 78 R CA 2.054 58.125 56.100 -0.049 0.000 0.960 78 R CB -0.328 29.949 30.300 -0.037 0.000 0.856 78 R HN 0.386 nan 8.270 nan 0.000 0.436 79 E N -0.296 119.841 120.200 -0.106 0.000 2.077 79 E HA -0.193 4.092 4.350 -0.109 0.000 0.193 79 E C 1.797 178.309 176.600 -0.148 0.000 0.989 79 E CA 1.325 57.645 56.400 -0.132 0.000 0.800 79 E CB -0.228 29.321 29.700 -0.252 0.000 0.746 79 E HN 0.177 nan 8.360 nan 0.000 0.452 80 L N 1.576 122.664 121.223 -0.226 0.000 2.056 80 L HA -0.153 4.122 4.340 -0.109 0.000 0.207 80 L C 1.851 178.742 176.870 0.035 0.000 1.078 80 L CA 1.784 56.543 54.840 -0.136 0.000 0.749 80 L CB -0.240 41.718 42.059 -0.168 0.000 0.901 80 L HN 0.027 nan 8.230 nan 0.000 0.433 81 E N -0.524 119.677 120.200 0.002 0.000 2.058 81 E HA -0.234 4.051 4.350 -0.109 0.000 0.194 81 E C 1.787 178.414 176.600 0.046 0.000 0.997 81 E CA 1.478 57.892 56.400 0.023 0.000 0.801 81 E CB -0.143 29.558 29.700 0.001 0.000 0.746 81 E HN 0.525 nan 8.360 nan 0.000 0.450 82 D N -0.135 120.296 120.400 0.052 0.000 2.117 82 D HA -0.174 4.400 4.640 -0.109 0.000 0.197 82 D C 1.712 178.082 176.300 0.116 0.000 0.987 82 D CA 0.899 54.937 54.000 0.063 0.000 0.829 82 D CB -0.388 40.447 40.800 0.060 0.000 0.961 82 D HN 0.204 nan 8.370 nan 0.000 0.460 83 Y N 1.321 121.651 120.300 0.051 0.000 2.145 83 Y HA -0.157 4.327 4.550 -0.111 0.000 0.286 83 Y C 2.210 178.156 175.900 0.078 0.000 1.145 83 Y CA 1.281 59.454 58.100 0.122 0.000 1.148 83 Y CB -0.394 38.219 38.460 0.254 0.000 0.981 83 Y HN -0.105 nan 8.280 nan 0.000 0.507 84 I N 0.497 121.126 120.570 0.099 0.000 2.208 84 I HA -0.382 3.723 4.170 -0.109 0.000 0.245 84 I C 1.961 178.038 176.117 -0.067 0.000 1.097 84 I CA 2.037 63.332 61.300 -0.008 0.000 1.363 84 I CB -0.530 37.511 38.000 0.068 0.000 1.051 84 I HN 0.367 nan 8.210 nan 0.000 0.413 85 N N 0.160 118.831 118.700 -0.047 0.000 2.188 85 N HA -0.136 4.539 4.740 -0.109 0.000 0.184 85 N C 1.950 177.357 175.510 -0.171 0.000 1.018 85 N CA 0.788 53.793 53.050 -0.075 0.000 0.858 85 N CB -0.001 38.460 38.487 -0.043 0.000 0.989 85 N HN 0.260 nan 8.380 nan 0.000 0.426 86 R N 0.301 120.662 120.500 -0.231 0.000 2.066 86 R HA -0.011 4.264 4.340 -0.109 0.000 0.232 86 R C 2.101 177.970 176.300 -0.718 0.000 1.131 86 R CA 1.064 56.858 56.100 -0.510 0.000 0.955 86 R CB -0.174 29.907 30.300 -0.366 0.000 0.851 86 R HN 0.265 nan 8.270 nan 0.000 0.432 87 M N 0.952 120.312 119.600 -0.401 0.000 2.108 87 M HA -0.163 4.252 4.480 -0.109 0.000 0.261 87 M C 1.964 178.224 176.300 -0.066 0.000 1.066 87 M CA 1.712 56.903 55.300 -0.182 0.000 1.107 87 M CB -0.727 31.730 32.600 -0.238 0.000 1.356 87 M HN 0.071 nan 8.290 nan 0.000 0.406 88 K N 0.269 120.617 120.400 -0.086 0.000 2.063 88 K HA -0.190 4.064 4.320 -0.109 0.000 0.208 88 K C 2.126 178.713 176.600 -0.022 0.000 1.048 88 K CA 1.406 57.680 56.287 -0.021 0.000 0.928 88 K CB -0.231 32.256 32.500 -0.022 0.000 0.713 88 K HN 0.266 nan 8.250 nan 0.000 0.442 89 K N 0.132 120.466 120.400 -0.110 0.000 2.097 89 K HA -0.156 4.099 4.320 -0.109 0.000 0.206 89 K C 1.657 178.299 176.600 0.071 0.000 1.049 89 K CA 1.311 57.558 56.287 -0.067 0.000 0.933 89 K CB 0.001 32.406 32.500 -0.159 0.000 0.717 89 K HN 0.098 nan 8.250 nan 0.000 0.442 90 Y N 0.934 121.266 120.300 0.054 0.000 2.509 90 Y HA 0.024 4.512 4.550 -0.105 0.000 0.293 90 Y C 1.942 177.885 175.900 0.071 0.000 1.133 90 Y CA 0.365 58.508 58.100 0.071 0.000 1.283 90 Y CB -0.249 38.251 38.460 0.066 0.000 1.001 90 Y HN 0.043 nan 8.280 nan 0.000 0.555 91 R N 0.323 120.943 120.500 0.199 0.000 2.105 91 R HA -0.158 4.117 4.340 -0.109 0.000 0.239 91 R C 0.870 177.225 176.300 0.092 0.000 1.135 91 R CA 1.135 57.308 56.100 0.122 0.000 0.967 91 R CB -0.263 30.084 30.300 0.078 0.000 0.861 91 R HN 0.150 nan 8.270 nan 0.000 0.442 92 E N 1.032 121.305 120.200 0.123 0.000 2.373 92 E HA 0.102 4.387 4.350 -0.109 0.000 0.267 92 E C -0.673 176.010 176.600 0.139 0.000 1.032 92 E CA 0.071 56.547 56.400 0.127 0.000 0.889 92 E CB 0.572 30.355 29.700 0.140 0.000 0.984 92 E HN 0.057 nan 8.360 nan 0.000 0.425 93 L N 3.282 124.591 121.223 0.143 0.000 2.399 93 L HA 0.292 4.567 4.340 -0.109 0.000 0.265 93 L C 0.867 177.869 176.870 0.221 0.000 1.089 93 L CA -0.968 53.980 54.840 0.181 0.000 0.802 93 L CB 0.858 43.017 42.059 0.166 0.000 1.180 93 L HN 0.586 nan 8.230 nan 0.000 0.454 94 H N 2.436 121.588 119.070 0.136 0.000 2.790 94 H HA 0.058 4.550 4.556 -0.106 0.000 0.358 94 H C -1.915 173.482 175.328 0.115 0.000 1.103 94 H CA -1.268 54.846 56.048 0.110 0.000 1.426 94 H CB 1.794 31.624 29.762 0.113 0.000 1.424 94 H HN 0.302 nan 8.280 nan 0.000 0.599 95 P HA -0.141 nan 4.420 nan 0.000 0.217 95 P C 1.053 178.494 177.300 0.235 0.000 1.148 95 P CA 2.073 65.229 63.100 0.093 0.000 0.828 95 P CB 0.019 31.685 31.700 -0.057 0.000 0.783 96 A N -0.994 122.095 122.820 0.449 0.000 1.933 96 A HA -0.165 4.090 4.320 -0.109 0.000 0.218 96 A C 2.201 179.933 177.584 0.247 0.000 1.175 96 A CA 2.258 54.472 52.037 0.295 0.000 0.628 96 A CB -1.812 17.354 19.000 0.277 0.000 0.814 96 A HN 0.165 nan 8.150 nan 0.000 0.444 97 T N -0.188 114.536 114.554 0.283 0.000 2.708 97 T HA -0.118 4.167 4.350 -0.109 0.000 0.266 97 T C 1.878 176.731 174.700 0.255 0.000 1.037 97 T CA 1.618 63.857 62.100 0.232 0.000 1.146 97 T CB -0.473 68.535 68.868 0.232 0.000 0.865 97 T HN 0.173 nan 8.240 nan 0.000 0.435 98 V N 1.773 121.866 119.914 0.297 0.000 2.407 98 V HA -0.131 3.923 4.120 -0.109 0.000 0.248 98 V C 2.667 178.896 176.094 0.225 0.000 1.055 98 V CA 1.478 63.998 62.300 0.367 0.000 1.049 98 V CB -0.550 31.499 31.823 0.376 0.000 0.662 98 V HN 0.392 nan 8.190 nan 0.000 0.455 99 E N 0.105 120.389 120.200 0.141 0.000 2.106 99 E HA -0.131 4.154 4.350 -0.109 0.000 0.192 99 E C 2.333 178.959 176.600 0.042 0.000 0.984 99 E CA 1.027 57.453 56.400 0.043 0.000 0.806 99 E CB -0.505 29.223 29.700 0.046 0.000 0.750 99 E HN 0.485 nan 8.360 nan 0.000 0.458 100 V N 1.659 121.635 119.914 0.103 0.000 2.295 100 V HA -0.249 3.806 4.120 -0.109 0.000 0.246 100 V C 2.416 178.585 176.094 0.125 0.000 1.049 100 V CA 1.506 63.867 62.300 0.101 0.000 1.024 100 V CB -0.472 31.422 31.823 0.117 0.000 0.648 100 V HN 0.198 nan 8.190 nan 0.000 0.447 101 I N -0.436 120.252 120.570 0.197 0.000 2.208 101 I HA -0.282 3.823 4.170 -0.109 0.000 0.245 101 I C 2.737 178.955 176.117 0.168 0.000 1.097 101 I CA 1.844 63.325 61.300 0.302 0.000 1.363 101 I CB -0.491 37.800 38.000 0.486 0.000 1.051 101 I HN 0.218 nan 8.210 nan 0.000 0.413 102 R N 1.160 121.585 120.500 -0.124 0.000 2.083 102 R HA -0.181 4.094 4.340 -0.109 0.000 0.237 102 R C 2.101 178.266 176.300 -0.225 0.000 1.137 102 R CA 1.685 57.456 56.100 -0.548 0.000 0.951 102 R CB -0.227 29.643 30.300 -0.716 0.000 0.851 102 R HN 0.410 nan 8.270 nan 0.000 0.434 103 N N 0.484 119.124 118.700 -0.099 0.000 2.289 103 N HA -0.137 4.538 4.740 -0.109 0.000 0.184 103 N C 1.067 176.581 175.510 0.007 0.000 1.016 103 N CA 0.986 54.010 53.050 -0.044 0.000 0.872 103 N CB 0.087 38.564 38.487 -0.017 0.000 0.973 103 N HN 0.314 nan 8.380 nan 0.000 0.433 104 L N 0.293 121.561 121.223 0.075 0.000 2.791 104 L HA 0.276 4.550 4.340 -0.109 0.000 0.239 104 L C 1.823 178.848 176.870 0.258 0.000 1.203 104 L CA -0.322 54.613 54.840 0.158 0.000 1.002 104 L CB 0.121 42.301 42.059 0.203 0.000 1.295 104 L HN -0.031 nan 8.230 nan 0.000 0.504 105 A N 0.563 123.441 122.820 0.096 0.000 1.972 105 A HA -0.161 4.094 4.320 -0.109 0.000 0.219 105 A C 2.141 179.721 177.584 -0.006 0.000 1.169 105 A CA 1.404 53.420 52.037 -0.035 0.000 0.635 105 A CB -0.121 18.836 19.000 -0.073 0.000 0.810 105 A HN 0.372 nan 8.150 nan 0.000 0.446 106 K N -0.628 119.807 120.400 0.059 0.000 2.404 106 K HA 0.374 4.629 4.320 -0.109 0.000 0.194 106 K C 0.585 177.262 176.600 0.129 0.000 1.023 106 K CA 0.234 56.561 56.287 0.066 0.000 1.094 106 K CB 0.194 32.711 32.500 0.029 0.000 0.841 106 K HN 0.458 nan 8.250 nan 0.000 0.523 107 A N 0.782 123.729 122.820 0.212 0.000 2.252 107 A HA 0.181 4.436 4.320 -0.109 0.000 0.305 107 A C -0.475 177.313 177.584 0.339 0.000 1.097 107 A CA -0.591 51.587 52.037 0.236 0.000 0.849 107 A CB 0.216 19.325 19.000 0.180 0.000 1.142 107 A HN 0.260 nan 8.150 nan 0.000 0.499 108 H N 0.694 119.921 119.070 0.260 0.000 2.897 108 H HA 0.062 4.553 4.556 -0.109 0.000 0.347 108 H C -1.642 173.687 175.328 0.002 0.000 1.068 108 H CA -0.887 55.262 56.048 0.168 0.000 1.426 108 H CB 1.090 30.963 29.762 0.184 0.000 1.410 108 H HN 0.228 nan 8.280 nan 0.000 0.597 109 P HA -0.188 nan 4.420 nan 0.000 0.216 109 P C 1.817 178.966 177.300 -0.251 0.000 1.150 109 P CA 1.194 63.880 63.100 -0.690 0.000 0.837 109 P CB 0.172 31.397 31.700 -0.791 0.000 0.786 110 M N -2.417 117.229 119.600 0.077 0.000 2.213 110 M HA -0.097 4.318 4.480 -0.109 0.000 0.263 110 M C 1.960 178.218 176.300 -0.072 0.000 1.062 110 M CA 1.509 56.806 55.300 -0.004 0.000 1.105 110 M CB -1.609 30.957 32.600 -0.058 0.000 1.385 110 M HN -0.068 nan 8.290 nan 0.000 0.417 111 F N 0.647 120.623 119.950 0.044 0.000 2.146 111 F HA -0.099 4.361 4.527 -0.113 0.000 0.298 111 F C 2.645 178.448 175.800 0.006 0.000 1.096 111 F CA 1.422 59.431 58.000 0.016 0.000 1.275 111 F CB -1.081 37.939 39.000 0.034 0.000 1.008 111 F HN 0.162 nan 8.300 nan 0.000 0.480 112 A N -0.179 122.728 122.820 0.146 0.000 1.902 112 A HA -0.132 4.123 4.320 -0.109 0.000 0.217 112 A C 2.096 179.733 177.584 0.090 0.000 1.181 112 A CA 1.428 53.522 52.037 0.094 0.000 0.623 112 A CB -0.990 17.985 19.000 -0.041 0.000 0.818 112 A HN 0.266 nan 8.150 nan 0.000 0.443 113 L N -0.049 121.198 121.223 0.040 0.000 2.017 113 L HA -0.182 4.093 4.340 -0.109 0.000 0.208 113 L C 2.463 179.378 176.870 0.076 0.000 1.073 113 L CA 2.131 57.011 54.840 0.067 0.000 0.745 113 L CB -0.777 41.315 42.059 0.055 0.000 0.894 113 L HN 0.470 nan 8.230 nan 0.000 0.432 114 E N -0.734 119.500 120.200 0.055 0.000 2.038 114 E HA -0.275 4.009 4.350 -0.109 0.000 0.195 114 E C 2.229 178.873 176.600 0.072 0.000 1.000 114 E CA 1.353 57.780 56.400 0.046 0.000 0.803 114 E CB -0.299 29.424 29.700 0.038 0.000 0.750 114 E HN 0.527 nan 8.360 nan 0.000 0.448 115 A N 1.279 124.159 122.820 0.100 0.000 1.898 115 A HA -0.057 4.198 4.320 -0.109 0.000 0.216 115 A C 2.356 179.995 177.584 0.092 0.000 1.181 115 A CA 1.604 53.697 52.037 0.093 0.000 0.620 115 A CB -0.529 18.536 19.000 0.108 0.000 0.819 115 A HN 0.293 nan 8.150 nan 0.000 0.442 116 A N -0.590 122.300 122.820 0.117 0.000 1.930 116 A HA 0.045 4.300 4.320 -0.109 0.000 0.217 116 A C 2.205 179.867 177.584 0.130 0.000 1.175 116 A CA 1.658 53.775 52.037 0.133 0.000 0.627 116 A CB -0.815 18.281 19.000 0.161 0.000 0.815 116 A HN 0.350 nan 8.150 nan 0.000 0.443 117 V N -0.113 119.883 119.914 0.136 0.000 2.343 117 V HA -0.238 3.817 4.120 -0.109 0.000 0.247 117 V C 3.061 179.260 176.094 0.177 0.000 1.051 117 V CA 1.886 64.303 62.300 0.195 0.000 1.036 117 V CB -1.205 30.716 31.823 0.163 0.000 0.654 117 V HN 0.608 nan 8.190 nan 0.000 0.451 118 A N 0.050 122.923 122.820 0.087 0.000 1.902 118 A HA -0.151 4.104 4.320 -0.109 0.000 0.217 118 A C 2.436 179.981 177.584 -0.064 0.000 1.181 118 A CA 2.224 54.272 52.037 0.017 0.000 0.623 118 A CB -0.839 18.165 19.000 0.006 0.000 0.818 118 A HN 0.572 nan 8.150 nan 0.000 0.443 119 A N -0.403 122.401 122.820 -0.028 0.000 1.877 119 A HA -0.166 4.089 4.320 -0.109 0.000 0.216 119 A C 1.989 179.504 177.584 -0.114 0.000 1.186 119 A CA 2.172 54.174 52.037 -0.059 0.000 0.620 119 A CB -0.519 18.505 19.000 0.039 0.000 0.822 119 A HN 0.550 nan 8.150 nan 0.000 0.443 120 E N -0.071 120.093 120.200 -0.059 0.000 2.110 120 E HA -0.048 4.236 4.350 -0.109 0.000 0.193 120 E C 1.939 178.207 176.600 -0.554 0.000 0.988 120 E CA 1.420 57.756 56.400 -0.107 0.000 0.804 120 E CB -0.712 29.058 29.700 0.117 0.000 0.745 120 E HN 0.425 nan 8.360 nan 0.000 0.458 121 G N -0.032 108.227 108.800 -0.902 0.000 2.448 121 G HA2 -0.205 3.690 3.960 -0.109 0.000 0.219 121 G HA3 -0.205 3.690 3.960 -0.109 0.000 0.219 121 G C 1.617 176.140 174.900 -0.628 0.000 1.127 121 G CA 0.767 45.026 45.100 -1.403 0.000 0.766 121 G HN 0.418 nan 8.290 nan 0.000 0.552 122 A N -0.370 122.163 122.820 -0.478 0.000 2.015 122 A HA 0.155 4.409 4.320 -0.109 0.000 0.219 122 A C 1.790 179.018 177.584 -0.593 0.000 1.163 122 A CA 0.974 52.700 52.037 -0.519 0.000 0.646 122 A CB -0.264 18.352 19.000 -0.639 0.000 0.806 122 A HN 0.396 nan 8.150 nan 0.000 0.448 123 Y N -0.577 119.547 120.300 -0.292 0.000 2.557 123 Y HA 0.212 4.700 4.550 -0.102 0.000 0.247 123 Y C 0.271 176.090 175.900 -0.135 0.000 1.164 123 Y CA -1.439 56.509 58.100 -0.253 0.000 1.218 123 Y CB 0.377 38.502 38.460 -0.559 0.000 1.210 123 Y HN 0.209 nan 8.280 nan 0.000 0.529 124 D N 1.589 121.942 120.400 -0.078 0.000 2.339 124 D HA -0.009 4.566 4.640 -0.109 0.000 0.256 124 D C 0.711 177.029 176.300 0.030 0.000 1.214 124 D CA 0.423 54.411 54.000 -0.021 0.000 0.877 124 D CB 0.961 41.688 40.800 -0.120 0.000 1.111 124 D HN 0.437 nan 8.370 nan 0.000 0.478 125 E N 2.478 122.725 120.200 0.079 0.000 2.110 125 E HA -0.160 4.125 4.350 -0.109 0.000 0.193 125 E C 0.934 177.581 176.600 0.079 0.000 0.988 125 E CA 0.794 57.242 56.400 0.079 0.000 0.804 125 E CB 0.312 30.066 29.700 0.091 0.000 0.745 125 E HN 0.546 nan 8.360 nan 0.000 0.458 126 D N 0.657 121.113 120.400 0.093 0.000 2.117 126 D HA -0.150 4.425 4.640 -0.109 0.000 0.197 126 D C 1.750 178.118 176.300 0.114 0.000 0.987 126 D CA 0.900 54.964 54.000 0.106 0.000 0.829 126 D CB -0.353 40.516 40.800 0.115 0.000 0.961 126 D HN 0.053 nan 8.370 nan 0.000 0.460 127 N N 0.434 119.207 118.700 0.122 0.000 2.084 127 N HA -0.155 4.519 4.740 -0.109 0.000 0.190 127 N C 1.671 177.227 175.510 0.077 0.000 1.030 127 N CA 1.110 54.240 53.050 0.133 0.000 0.849 127 N CB 0.002 38.556 38.487 0.112 0.000 1.012 127 N HN 0.022 nan 8.380 nan 0.000 0.423 128 Q N 0.609 120.434 119.800 0.041 0.000 2.084 128 Q HA -0.144 4.130 4.340 -0.109 0.000 0.202 128 Q C 1.938 177.963 176.000 0.041 0.000 0.978 128 Q CA 1.214 57.032 55.803 0.026 0.000 0.844 128 Q CB -0.468 28.282 28.738 0.018 0.000 0.898 128 Q HN 0.504 nan 8.270 nan 0.000 0.426 129 K N 0.252 120.686 120.400 0.056 0.000 2.057 129 K HA -0.127 4.128 4.320 -0.109 0.000 0.206 129 K C 2.033 178.670 176.600 0.062 0.000 1.050 129 K CA 0.640 56.961 56.287 0.057 0.000 0.935 129 K CB -0.093 32.446 32.500 0.065 0.000 0.715 129 K HN 0.087 nan 8.250 nan 0.000 0.439 130 L N 1.620 122.893 121.223 0.084 0.000 2.056 130 L HA -0.094 4.181 4.340 -0.109 0.000 0.207 130 L C 1.889 178.791 176.870 0.053 0.000 1.078 130 L CA 1.467 56.364 54.840 0.094 0.000 0.749 130 L CB -0.289 41.860 42.059 0.150 0.000 0.901 130 L HN 0.226 nan 8.230 nan 0.000 0.433 131 I N -0.489 120.111 120.570 0.050 0.000 2.208 131 I HA -0.289 3.815 4.170 -0.109 0.000 0.245 131 I C 2.476 178.596 176.117 0.006 0.000 1.097 131 I CA 1.451 62.764 61.300 0.022 0.000 1.363 131 I CB -0.286 37.727 38.000 0.023 0.000 1.051 131 I HN 0.342 nan 8.210 nan 0.000 0.413 132 E N 1.465 121.674 120.200 0.015 0.000 2.051 132 E HA -0.214 4.070 4.350 -0.109 0.000 0.192 132 E C 2.103 178.706 176.600 0.005 0.000 0.991 132 E CA 1.820 58.226 56.400 0.010 0.000 0.799 132 E CB -0.223 29.487 29.700 0.017 0.000 0.748 132 E HN 0.411 nan 8.360 nan 0.000 0.449 133 A N 0.612 123.441 122.820 0.014 0.000 1.858 133 A HA -0.140 4.115 4.320 -0.109 0.000 0.216 133 A C 2.368 179.946 177.584 -0.011 0.000 1.190 133 A CA 1.644 53.689 52.037 0.013 0.000 0.617 133 A CB -0.863 18.160 19.000 0.038 0.000 0.827 133 A HN 0.355 nan 8.150 nan 0.000 0.443 134 L N 0.686 121.885 121.223 -0.040 0.000 2.201 134 L HA -0.146 4.129 4.340 -0.109 0.000 0.212 134 L C 2.866 179.690 176.870 -0.077 0.000 1.105 134 L CA 1.313 56.090 54.840 -0.104 0.000 0.775 134 L CB -0.509 41.426 42.059 -0.205 0.000 0.913 134 L HN 0.634 nan 8.230 nan 0.000 0.440 135 S N 0.038 115.711 115.700 -0.045 0.000 2.442 135 S HA -0.105 4.300 4.470 -0.109 0.000 0.236 135 S C 1.484 176.067 174.600 -0.028 0.000 1.007 135 S CA 1.020 59.201 58.200 -0.032 0.000 0.965 135 S CB -0.495 62.694 63.200 -0.018 0.000 0.773 135 S HN 0.355 nan 8.310 nan 0.000 0.504 136 V N -2.753 117.146 119.914 -0.025 0.000 3.271 136 V HA 0.722 4.776 4.120 -0.109 0.000 0.327 136 V C 1.229 177.309 176.094 -0.024 0.000 1.389 136 V CA -0.160 62.128 62.300 -0.019 0.000 1.156 136 V CB -0.869 30.948 31.823 -0.010 0.000 1.103 136 V HN 0.713 nan 8.190 nan 0.000 0.453 137 G N 1.208 109.985 108.800 -0.039 0.000 2.176 137 G HA2 -0.330 3.565 3.960 -0.109 0.000 0.252 137 G HA3 -0.330 3.565 3.960 -0.109 0.000 0.252 137 G C 0.267 175.154 174.900 -0.022 0.000 1.024 137 G CA 0.619 45.691 45.100 -0.046 0.000 0.755 137 G HN 0.849 nan 8.290 nan 0.000 0.507 138 R N -0.617 119.880 120.500 -0.006 0.000 2.229 138 R HA 0.593 4.867 4.340 -0.109 0.000 0.332 138 R C -1.114 175.238 176.300 0.086 0.000 0.989 138 R CA -0.964 55.151 56.100 0.024 0.000 0.842 138 R CB 0.470 30.779 30.300 0.014 0.000 1.119 138 R HN 0.274 nan 8.270 nan 0.000 0.456 139 Y N 5.149 125.403 120.300 -0.077 0.000 2.544 139 Y HA 0.331 4.820 4.550 -0.102 0.000 0.347 139 Y C -1.259 174.625 175.900 -0.027 0.000 1.089 139 Y CA -0.612 57.441 58.100 -0.078 0.000 1.230 139 Y CB 0.459 38.829 38.460 -0.151 0.000 1.101 139 Y HN 0.545 nan 8.280 nan 0.000 0.641 140 K N 0.973 121.261 120.400 -0.187 0.000 2.270 140 K HA 0.765 5.019 4.320 -0.109 0.000 0.248 140 K C 1.105 177.575 176.600 -0.216 0.000 1.076 140 K CA -0.360 55.824 56.287 -0.171 0.000 0.957 140 K CB 0.709 33.167 32.500 -0.071 0.000 1.400 140 K HN 0.276 nan 8.250 nan 0.000 0.573 141 A N 1.247 123.992 122.820 -0.125 0.000 1.884 141 A HA -0.272 3.983 4.320 -0.109 0.000 0.219 141 A C 1.929 179.467 177.584 -0.076 0.000 1.197 141 A CA 2.162 54.141 52.037 -0.097 0.000 0.637 141 A CB -0.833 18.134 19.000 -0.054 0.000 0.827 141 A HN 0.753 nan 8.150 nan 0.000 0.450 142 E N -0.847 119.324 120.200 -0.049 0.000 2.077 142 E HA -0.217 4.067 4.350 -0.109 0.000 0.193 142 E C 2.065 178.665 176.600 0.000 0.000 0.989 142 E CA 1.462 57.856 56.400 -0.011 0.000 0.800 142 E CB -0.168 29.533 29.700 0.002 0.000 0.746 142 E HN 0.692 nan 8.360 nan 0.000 0.452 143 E N 0.878 121.050 120.200 -0.047 0.000 2.072 143 E HA -0.111 4.174 4.350 -0.109 0.000 0.190 143 E C 1.787 178.388 176.600 0.002 0.000 0.982 143 E CA 0.900 57.297 56.400 -0.004 0.000 0.803 143 E CB 0.007 29.710 29.700 0.006 0.000 0.755 143 E HN 0.118 nan 8.360 nan 0.000 0.453 144 K N 0.610 120.890 120.400 -0.200 0.000 2.103 144 K HA -0.145 4.110 4.320 -0.109 0.000 0.207 144 K C 1.926 178.681 176.600 0.258 0.000 1.048 144 K CA 1.117 57.400 56.287 -0.007 0.000 0.930 144 K CB -0.028 32.404 32.500 -0.112 0.000 0.716 144 K HN 0.062 nan 8.250 nan 0.000 0.444 145 E N 1.083 121.364 120.200 0.135 0.000 2.077 145 E HA -0.157 4.128 4.350 -0.109 0.000 0.193 145 E C 2.144 178.879 176.600 0.225 0.000 0.989 145 E CA 1.000 57.504 56.400 0.173 0.000 0.800 145 E CB -0.241 29.517 29.700 0.096 0.000 0.746 145 E HN 0.307 nan 8.360 nan 0.000 0.452 146 L N 0.495 121.828 121.223 0.184 0.000 2.017 146 L HA -0.180 4.095 4.340 -0.109 0.000 0.208 146 L C 2.589 179.589 176.870 0.217 0.000 1.073 146 L CA 1.264 56.214 54.840 0.183 0.000 0.745 146 L CB -0.596 41.559 42.059 0.159 0.000 0.894 146 L HN 0.064 nan 8.230 nan 0.000 0.432 147 A N -0.655 122.330 122.820 0.276 0.000 1.908 147 A HA -0.254 4.001 4.320 -0.109 0.000 0.218 147 A C 2.062 179.692 177.584 0.077 0.000 1.181 147 A CA 1.643 53.832 52.037 0.253 0.000 0.627 147 A CB -0.921 18.333 19.000 0.422 0.000 0.818 147 A HN 0.376 nan 8.150 nan 0.000 0.445 148 Y N -0.649 119.729 120.300 0.130 0.000 2.224 148 Y HA -0.145 4.344 4.550 -0.102 0.000 0.289 148 Y C 2.601 178.568 175.900 0.112 0.000 1.146 148 Y CA 1.755 59.904 58.100 0.083 0.000 1.182 148 Y CB -0.312 38.236 38.460 0.148 0.000 0.983 148 Y HN 0.278 nan 8.280 nan 0.000 0.524 149 R N 0.382 121.040 120.500 0.263 0.000 2.073 149 R HA -0.162 4.112 4.340 -0.109 0.000 0.234 149 R C 2.062 178.368 176.300 0.010 0.000 1.134 149 R CA 1.811 58.023 56.100 0.187 0.000 0.952 149 R CB -0.477 29.931 30.300 0.181 0.000 0.850 149 R HN 0.328 nan 8.270 nan 0.000 0.433 150 I N 0.499 121.078 120.570 0.015 0.000 2.226 150 I HA -0.254 3.851 4.170 -0.109 0.000 0.245 150 I C 2.553 178.564 176.117 -0.178 0.000 1.100 150 I CA 1.251 62.515 61.300 -0.059 0.000 1.374 150 I CB -0.394 37.630 38.000 0.039 0.000 1.057 150 I HN 0.284 nan 8.210 nan 0.000 0.413 151 A N 0.576 123.306 122.820 -0.149 0.000 1.883 151 A HA -0.257 3.998 4.320 -0.109 0.000 0.217 151 A C 2.229 179.750 177.584 -0.105 0.000 1.186 151 A CA 1.905 53.828 52.037 -0.191 0.000 0.624 151 A CB -0.663 18.165 19.000 -0.287 0.000 0.822 151 A HN 0.459 nan 8.150 nan 0.000 0.444 152 E N -0.240 119.961 120.200 0.001 0.000 2.058 152 E HA -0.222 4.062 4.350 -0.109 0.000 0.194 152 E C 2.114 178.744 176.600 0.050 0.000 0.997 152 E CA 1.501 57.973 56.400 0.121 0.000 0.801 152 E CB -0.190 29.708 29.700 0.331 0.000 0.746 152 E HN 0.606 nan 8.360 nan 0.000 0.450 153 K N 0.583 120.878 120.400 -0.174 0.000 2.032 153 K HA -0.152 4.103 4.320 -0.109 0.000 0.209 153 K C 2.254 178.804 176.600 -0.085 0.000 1.048 153 K CA 1.036 57.180 56.287 -0.239 0.000 0.927 153 K CB -0.191 32.093 32.500 -0.361 0.000 0.712 153 K HN 0.079 nan 8.250 nan 0.000 0.441 154 L N 0.544 121.654 121.223 -0.187 0.000 2.046 154 L HA -0.216 4.059 4.340 -0.109 0.000 0.208 154 L C 2.331 179.193 176.870 -0.013 0.000 1.077 154 L CA 0.997 55.735 54.840 -0.169 0.000 0.747 154 L CB -0.415 41.471 42.059 -0.289 0.000 0.896 154 L HN 0.009 nan 8.230 nan 0.000 0.432 155 V N -0.226 119.700 119.914 0.019 0.000 2.343 155 V HA -0.282 3.773 4.120 -0.109 0.000 0.247 155 V C 2.690 178.922 176.094 0.231 0.000 1.051 155 V CA 1.780 64.144 62.300 0.108 0.000 1.036 155 V CB -0.939 30.934 31.823 0.084 0.000 0.654 155 V HN 0.490 nan 8.190 nan 0.000 0.451 156 A N -0.212 122.736 122.820 0.215 0.000 1.930 156 A HA -0.202 4.053 4.320 -0.109 0.000 0.217 156 A C 2.263 179.958 177.584 0.184 0.000 1.175 156 A CA 1.825 54.032 52.037 0.283 0.000 0.627 156 A CB -0.342 18.825 19.000 0.277 0.000 0.815 156 A HN 0.561 nan 8.150 nan 0.000 0.443 157 K N -1.640 118.836 120.400 0.126 0.000 2.305 157 K HA 0.098 4.353 4.320 -0.109 0.000 0.199 157 K C 1.844 178.466 176.600 0.036 0.000 1.047 157 K CA 0.833 57.165 56.287 0.075 0.000 0.976 157 K CB -0.119 32.443 32.500 0.102 0.000 0.765 157 K HN 0.376 nan 8.250 nan 0.000 0.474 158 M N 1.727 121.358 119.600 0.052 0.000 2.080 158 M HA -0.097 4.317 4.480 -0.109 0.000 0.260 158 M C -1.324 174.963 176.300 -0.023 0.000 1.068 158 M CA 1.657 56.973 55.300 0.028 0.000 1.109 158 M CB -0.624 31.993 32.600 0.028 0.000 1.342 158 M HN -0.091 nan 8.290 nan 0.000 0.405 159 P HA -0.050 nan 4.420 nan 0.000 0.219 159 P C 1.144 178.471 177.300 0.044 0.000 1.150 159 P CA 1.485 64.540 63.100 -0.076 0.000 0.814 159 P CB -0.296 31.297 31.700 -0.178 0.000 0.787 160 T N -0.368 114.136 114.554 -0.083 0.000 2.777 160 T HA -0.088 4.197 4.350 -0.109 0.000 0.266 160 T C 1.781 176.258 174.700 -0.371 0.000 1.040 160 T CA 1.051 62.971 62.100 -0.301 0.000 1.141 160 T CB -0.897 67.743 68.868 -0.380 0.000 0.868 160 T HN 0.078 nan 8.240 nan 0.000 0.444 161 I N 0.937 121.420 120.570 -0.144 0.000 2.163 161 I HA -0.171 3.933 4.170 -0.109 0.000 0.243 161 I C 2.507 178.712 176.117 0.146 0.000 1.085 161 I CA 0.995 62.300 61.300 0.009 0.000 1.347 161 I CB -0.543 37.503 38.000 0.076 0.000 1.044 161 I HN 0.091 nan 8.210 nan 0.000 0.408 162 V N 1.054 121.061 119.914 0.155 0.000 2.261 162 V HA -0.303 3.752 4.120 -0.109 0.000 0.246 162 V C 2.727 179.003 176.094 0.304 0.000 1.047 162 V CA 2.104 64.574 62.300 0.284 0.000 1.015 162 V CB -1.091 30.883 31.823 0.251 0.000 0.642 162 V HN 0.503 nan 8.190 nan 0.000 0.446 163 A N -1.055 121.889 122.820 0.207 0.000 1.902 163 A HA -0.212 4.043 4.320 -0.109 0.000 0.217 163 A C 2.139 179.804 177.584 0.134 0.000 1.181 163 A CA 1.797 53.854 52.037 0.034 0.000 0.623 163 A CB -0.753 18.194 19.000 -0.089 0.000 0.818 163 A HN 0.530 nan 8.150 nan 0.000 0.443 164 Y N -0.391 119.881 120.300 -0.047 0.000 2.165 164 Y HA -0.220 4.265 4.550 -0.107 0.000 0.286 164 Y C 2.510 178.340 175.900 -0.115 0.000 1.155 164 Y CA 1.082 59.062 58.100 -0.200 0.000 1.164 164 Y CB -1.187 37.237 38.460 -0.060 0.000 0.978 164 Y HN 0.588 nan 8.280 nan 0.000 0.513 165 H N -1.000 118.237 119.070 0.279 0.000 2.353 165 H HA -0.250 4.243 4.556 -0.104 0.000 0.300 165 H C 2.197 177.672 175.328 0.245 0.000 1.090 165 H CA 2.010 58.260 56.048 0.337 0.000 1.327 165 H CB -0.578 29.412 29.762 0.380 0.000 1.383 165 H HN 0.394 nan 8.280 nan 0.000 0.508 166 Y N 1.996 122.326 120.300 0.051 0.000 2.081 166 Y HA -0.253 4.231 4.550 -0.110 0.000 0.280 166 Y C 2.632 178.385 175.900 -0.246 0.000 1.163 166 Y CA 1.944 59.862 58.100 -0.303 0.000 1.135 166 Y CB -0.212 37.816 38.460 -0.721 0.000 0.970 166 Y HN 0.053 nan 8.280 nan 0.000 0.498 167 R N -0.422 119.850 120.500 -0.379 0.000 2.070 167 R HA -0.172 4.103 4.340 -0.109 0.000 0.233 167 R C 2.167 178.250 176.300 -0.362 0.000 1.137 167 R CA 1.770 57.584 56.100 -0.477 0.000 0.945 167 R CB -1.593 28.420 30.300 -0.479 0.000 0.845 167 R HN 0.395 nan 8.270 nan 0.000 0.430 168 F N 1.634 121.447 119.950 -0.228 0.000 2.171 168 F HA -0.167 4.294 4.527 -0.111 0.000 0.300 168 F C 2.710 178.360 175.800 -0.250 0.000 1.090 168 F CA 1.481 59.356 58.000 -0.208 0.000 1.293 168 F CB -1.046 37.863 39.000 -0.153 0.000 1.013 168 F HN 0.115 nan 8.300 nan 0.000 0.486 169 S N -0.263 115.342 115.700 -0.157 0.000 2.447 169 S HA -0.145 4.260 4.470 -0.109 0.000 0.233 169 S C 1.811 176.317 174.600 -0.157 0.000 1.006 169 S CA 0.747 58.839 58.200 -0.181 0.000 0.957 169 S CB -0.256 62.834 63.200 -0.184 0.000 0.773 169 S HN 0.203 nan 8.310 nan 0.000 0.507 170 R N 0.751 121.096 120.500 -0.258 0.000 2.393 170 R HA 0.395 4.669 4.340 -0.109 0.000 0.244 170 R C 1.379 177.586 176.300 -0.155 0.000 0.920 170 R CA 0.264 56.217 56.100 -0.246 0.000 1.076 170 R CB -0.274 29.759 30.300 -0.446 0.000 1.119 170 R HN 0.533 nan 8.270 nan 0.000 0.524 171 G N 0.785 109.523 108.800 -0.103 0.000 2.225 171 G HA2 -0.284 3.610 3.960 -0.109 0.000 0.267 171 G HA3 -0.284 3.610 3.960 -0.109 0.000 0.267 171 G C -0.123 174.737 174.900 -0.066 0.000 1.024 171 G CA 0.340 45.408 45.100 -0.053 0.000 0.784 171 G HN 0.226 nan 8.290 nan 0.000 0.507 172 L N -0.609 120.544 121.223 -0.116 0.000 2.352 172 L HA 0.532 4.807 4.340 -0.109 0.000 0.269 172 L C 0.818 177.606 176.870 -0.137 0.000 1.034 172 L CA -1.083 53.675 54.840 -0.136 0.000 0.806 172 L CB 0.963 42.904 42.059 -0.197 0.000 1.244 172 L HN 0.159 nan 8.230 nan 0.000 0.447 173 E N 0.495 120.616 120.200 -0.132 0.000 2.354 173 E HA 0.133 4.418 4.350 -0.109 0.000 0.269 173 E C -0.547 175.884 176.600 -0.282 0.000 1.036 173 E CA -0.444 55.869 56.400 -0.145 0.000 0.876 173 E CB 1.979 31.619 29.700 -0.100 0.000 1.009 173 E HN 0.253 nan 8.360 nan 0.000 0.416 174 V N 3.736 123.404 119.914 -0.410 0.000 2.763 174 V HA 0.001 4.055 4.120 -0.109 0.000 0.306 174 V C -0.402 175.443 176.094 -0.416 0.000 1.059 174 V CA 0.017 61.933 62.300 -0.640 0.000 1.138 174 V CB 1.002 32.233 31.823 -0.987 0.000 0.940 174 V HN 0.352 nan 8.190 nan 0.000 0.489 175 V N 8.535 128.225 119.914 -0.374 0.000 2.334 175 V HA 0.494 4.549 4.120 -0.109 0.000 0.281 175 V C 0.457 176.499 176.094 -0.086 0.000 1.016 175 V CA -0.653 61.484 62.300 -0.270 0.000 0.832 175 V CB 1.256 32.806 31.823 -0.455 0.000 0.999 175 V HN 0.903 nan 8.190 nan 0.000 0.439 176 R N 4.790 125.305 120.500 0.024 0.000 2.582 176 R HA 0.346 4.621 4.340 -0.109 0.000 0.271 176 R C -2.430 174.029 176.300 0.265 0.000 1.078 176 R CA -1.639 54.576 56.100 0.192 0.000 1.127 176 R CB 0.482 30.867 30.300 0.142 0.000 1.038 176 R HN 0.396 nan 8.270 nan 0.000 0.500 177 P HA 0.014 nan 4.420 nan 0.000 0.266 177 P C -0.740 176.660 177.300 0.167 0.000 1.195 177 P CA 0.348 63.570 63.100 0.203 0.000 0.768 177 P CB 0.505 32.281 31.700 0.127 0.000 0.838 178 R N 2.413 122.983 120.500 0.116 0.000 2.229 178 R HA 0.143 4.418 4.340 -0.109 0.000 0.332 178 R C 0.572 176.862 176.300 -0.016 0.000 0.989 178 R CA -0.459 55.631 56.100 -0.016 0.000 0.842 178 R CB 0.658 30.807 30.300 -0.251 0.000 1.119 178 R HN 0.411 nan 8.270 nan 0.000 0.456 179 D N 1.535 121.933 120.400 -0.004 0.000 2.309 179 D HA -0.163 4.412 4.640 -0.109 0.000 0.212 179 D C 0.961 177.254 176.300 -0.012 0.000 0.968 179 D CA 1.265 55.264 54.000 -0.001 0.000 0.882 179 D CB 0.196 40.996 40.800 0.001 0.000 0.918 179 D HN 0.603 nan 8.370 nan 0.000 0.503 180 D N -0.264 120.115 120.400 -0.036 0.000 2.339 180 D HA -0.046 4.529 4.640 -0.109 0.000 0.217 180 D C 0.647 176.927 176.300 -0.034 0.000 1.050 180 D CA -0.017 53.962 54.000 -0.035 0.000 0.856 180 D CB 0.206 40.977 40.800 -0.048 0.000 0.922 180 D HN 0.181 nan 8.370 nan 0.000 0.518 181 L N 0.432 121.634 121.223 -0.036 0.000 2.331 181 L HA 0.565 4.840 4.340 -0.109 0.000 0.275 181 L C 1.204 178.100 176.870 0.043 0.000 1.022 181 L CA -1.191 53.641 54.840 -0.012 0.000 0.812 181 L CB 1.987 44.016 42.059 -0.051 0.000 1.257 181 L HN -0.089 nan 8.230 nan 0.000 0.435 182 G N -1.164 107.682 108.800 0.076 0.000 2.653 182 G HA2 0.021 3.916 3.960 -0.109 0.000 0.265 182 G HA3 0.021 3.916 3.960 -0.109 0.000 0.265 182 G C 0.536 175.541 174.900 0.176 0.000 1.237 182 G CA 0.044 45.221 45.100 0.130 0.000 0.946 182 G HN 0.837 nan 8.290 nan 0.000 0.522 183 H N 0.048 119.196 119.070 0.129 0.000 2.293 183 H HA -0.070 4.419 4.556 -0.111 0.000 0.300 183 H C 2.677 178.095 175.328 0.151 0.000 1.082 183 H CA 2.775 58.912 56.048 0.148 0.000 1.308 183 H CB -0.030 29.858 29.762 0.211 0.000 1.375 183 H HN 0.460 nan 8.280 nan 0.000 0.495 184 A N 0.663 123.650 122.820 0.278 0.000 1.855 184 A HA -0.059 4.196 4.320 -0.109 0.000 0.215 184 A C 2.591 180.300 177.584 0.208 0.000 1.191 184 A CA 1.712 53.879 52.037 0.216 0.000 0.613 184 A CB -1.386 17.737 19.000 0.204 0.000 0.829 184 A HN 0.605 nan 8.150 nan 0.000 0.442 185 A N 0.307 123.232 122.820 0.175 0.000 1.908 185 A HA -0.258 3.997 4.320 -0.109 0.000 0.218 185 A C 1.967 179.641 177.584 0.149 0.000 1.181 185 A CA 2.282 54.410 52.037 0.151 0.000 0.627 185 A CB -0.858 18.212 19.000 0.117 0.000 0.818 185 A HN 0.652 nan 8.150 nan 0.000 0.445 186 N N -1.274 117.505 118.700 0.132 0.000 2.166 186 N HA -0.168 4.507 4.740 -0.109 0.000 0.186 186 N C 1.390 176.985 175.510 0.142 0.000 1.019 186 N CA 1.706 54.843 53.050 0.146 0.000 0.856 186 N CB -0.406 38.138 38.487 0.095 0.000 0.993 186 N HN 0.413 nan 8.380 nan 0.000 0.426 187 F N 0.953 120.877 119.950 -0.044 0.000 2.095 187 F HA -0.050 4.413 4.527 -0.107 0.000 0.298 187 F C 1.761 177.485 175.800 -0.127 0.000 1.104 187 F CA 1.329 59.258 58.000 -0.119 0.000 1.232 187 F CB -0.482 38.419 39.000 -0.166 0.000 0.987 187 F HN 0.069 nan 8.300 nan 0.000 0.475 188 L N -0.997 120.089 121.223 -0.227 0.000 2.083 188 L HA -0.233 4.042 4.340 -0.109 0.000 0.209 188 L C 2.432 179.183 176.870 -0.198 0.000 1.083 188 L CA 1.544 56.211 54.840 -0.289 0.000 0.752 188 L CB -1.064 41.033 42.059 0.063 0.000 0.899 188 L HN 0.293 nan 8.230 nan 0.000 0.433 189 Y N 0.704 120.918 120.300 -0.143 0.000 2.145 189 Y HA -0.274 4.210 4.550 -0.109 0.000 0.286 189 Y C 2.539 178.345 175.900 -0.157 0.000 1.145 189 Y CA 1.652 59.700 58.100 -0.087 0.000 1.148 189 Y CB -0.214 38.227 38.460 -0.032 0.000 0.981 189 Y HN 0.039 nan 8.280 nan 0.000 0.507 190 M N -0.898 118.486 119.600 -0.361 0.000 2.229 190 M HA -0.219 4.196 4.480 -0.109 0.000 0.264 190 M C 1.992 177.984 176.300 -0.514 0.000 1.063 190 M CA 1.210 56.260 55.300 -0.417 0.000 1.114 190 M CB -0.239 32.268 32.600 -0.155 0.000 1.387 190 M HN 0.347 nan 8.290 nan 0.000 0.420 191 M N -0.745 118.379 119.600 -0.794 0.000 2.098 191 M HA -0.074 4.340 4.480 -0.109 0.000 0.262 191 M C 1.512 177.309 176.300 -0.838 0.000 1.072 191 M CA 1.865 56.510 55.300 -1.092 0.000 1.133 191 M CB -0.699 30.675 32.600 -2.043 0.000 1.344 191 M HN 0.207 nan 8.290 nan 0.000 0.414 192 F N -0.754 119.017 119.950 -0.297 0.000 2.704 192 F HA 0.401 4.864 4.527 -0.107 0.000 0.304 192 F C 1.651 177.341 175.800 -0.183 0.000 1.094 192 F CA 0.251 58.141 58.000 -0.183 0.000 1.275 192 F CB -0.611 38.289 39.000 -0.166 0.000 1.073 192 F HN 0.382 nan 8.300 nan 0.000 0.586 193 G N 1.480 110.158 108.800 -0.203 0.000 2.148 193 G HA2 -0.298 3.597 3.960 -0.109 0.000 0.254 193 G HA3 -0.298 3.597 3.960 -0.109 0.000 0.254 193 G C 0.262 175.130 174.900 -0.054 0.000 0.981 193 G CA 0.226 45.158 45.100 -0.279 0.000 0.670 193 G HN 0.530 nan 8.290 nan 0.000 0.528 194 R N -0.497 120.057 120.500 0.090 0.000 2.725 194 R HA 0.707 4.982 4.340 -0.109 0.000 0.277 194 R C -0.384 176.102 176.300 0.310 0.000 0.987 194 R CA -0.984 55.242 56.100 0.211 0.000 0.901 194 R CB 1.599 31.970 30.300 0.118 0.000 1.207 194 R HN 0.206 nan 8.270 nan 0.000 0.463 195 E N 3.666 124.021 120.200 0.257 0.000 2.415 195 E HA 0.108 4.392 4.350 -0.109 0.000 0.263 195 E C -1.703 174.987 176.600 0.149 0.000 0.995 195 E CA -1.500 55.004 56.400 0.173 0.000 0.915 195 E CB 0.720 30.456 29.700 0.061 0.000 0.951 195 E HN 0.367 nan 8.360 nan 0.000 0.449 196 P HA 0.061 nan 4.420 nan 0.000 0.276 196 P C -1.150 176.234 177.300 0.141 0.000 1.252 196 P CA -0.431 62.759 63.100 0.151 0.000 0.802 196 P CB 0.521 32.324 31.700 0.172 0.000 1.035 197 D N 0.848 121.343 120.400 0.158 0.000 2.414 197 D HA 0.055 4.630 4.640 -0.109 0.000 0.242 197 D C -1.492 174.927 176.300 0.197 0.000 1.129 197 D CA -1.412 52.698 54.000 0.184 0.000 0.885 197 D CB -0.099 40.867 40.800 0.277 0.000 1.198 197 D HN 0.182 nan 8.370 nan 0.000 0.437 198 P HA -0.183 nan 4.420 nan 0.000 0.219 198 P C 1.396 178.824 177.300 0.214 0.000 1.146 198 P CA 0.411 63.604 63.100 0.156 0.000 0.808 198 P CB 0.130 31.894 31.700 0.108 0.000 0.779 199 L N 0.196 121.574 121.223 0.257 0.000 2.056 199 L HA 0.001 4.276 4.340 -0.109 0.000 0.207 199 L C 2.493 179.690 176.870 0.545 0.000 1.078 199 L CA 1.880 56.938 54.840 0.365 0.000 0.749 199 L CB -1.592 40.639 42.059 0.285 0.000 0.901 199 L HN -0.096 nan 8.230 nan 0.000 0.433 200 A N -1.449 121.671 122.820 0.499 0.000 1.902 200 A HA -0.187 4.068 4.320 -0.109 0.000 0.217 200 A C 2.385 180.171 177.584 0.337 0.000 1.181 200 A CA 1.995 54.326 52.037 0.490 0.000 0.623 200 A CB -0.973 18.234 19.000 0.345 0.000 0.818 200 A HN 0.513 nan 8.150 nan 0.000 0.443 201 S N -0.843 115.016 115.700 0.264 0.000 2.370 201 S HA -0.191 4.214 4.470 -0.109 0.000 0.226 201 S C 2.082 176.786 174.600 0.173 0.000 1.033 201 S CA 1.498 59.822 58.200 0.206 0.000 1.011 201 S CB -0.354 62.952 63.200 0.177 0.000 0.852 201 S HN 0.672 nan 8.310 nan 0.000 0.457 202 R N 0.928 121.537 120.500 0.182 0.000 2.105 202 R HA -0.102 4.173 4.340 -0.109 0.000 0.239 202 R C 2.392 178.643 176.300 -0.082 0.000 1.135 202 R CA 1.522 57.694 56.100 0.120 0.000 0.967 202 R CB -0.739 29.680 30.300 0.198 0.000 0.861 202 R HN 0.439 nan 8.270 nan 0.000 0.442 203 G N 1.339 109.971 108.800 -0.280 0.000 2.421 203 G HA2 -0.200 3.695 3.960 -0.109 0.000 0.216 203 G HA3 -0.200 3.695 3.960 -0.109 0.000 0.216 203 G C 1.378 176.182 174.900 -0.160 0.000 1.171 203 G CA 0.651 45.119 45.100 -1.054 0.000 0.775 203 G HN 0.183 nan 8.290 nan 0.000 0.543 204 I N 1.471 122.093 120.570 0.087 0.000 2.179 204 I HA -0.111 3.993 4.170 -0.109 0.000 0.242 204 I C 2.335 178.554 176.117 0.171 0.000 1.088 204 I CA 1.502 62.922 61.300 0.200 0.000 1.357 204 I CB -1.017 37.113 38.000 0.216 0.000 1.051 204 I HN 0.148 nan 8.210 nan 0.000 0.409 205 D N 0.892 121.375 120.400 0.138 0.000 2.104 205 D HA -0.216 4.359 4.640 -0.109 0.000 0.194 205 D C 2.138 178.532 176.300 0.156 0.000 0.994 205 D CA 1.131 55.222 54.000 0.152 0.000 0.830 205 D CB -0.062 40.831 40.800 0.155 0.000 0.959 205 D HN 0.141 nan 8.370 nan 0.000 0.452 206 L N -0.369 120.929 121.223 0.125 0.000 2.017 206 L HA -0.143 4.132 4.340 -0.109 0.000 0.208 206 L C 2.167 179.172 176.870 0.225 0.000 1.073 206 L CA 1.714 56.649 54.840 0.159 0.000 0.745 206 L CB -1.169 40.949 42.059 0.098 0.000 0.894 206 L HN 0.211 nan 8.230 nan 0.000 0.432 207 Y N -0.391 120.009 120.300 0.168 0.000 2.128 207 Y HA -0.290 4.193 4.550 -0.111 0.000 0.284 207 Y C 2.237 178.197 175.900 0.101 0.000 1.154 207 Y CA 2.153 60.277 58.100 0.041 0.000 1.149 207 Y CB -0.256 38.168 38.460 -0.060 0.000 0.976 207 Y HN 0.203 nan 8.280 nan 0.000 0.505 208 L N -0.444 120.867 121.223 0.146 0.000 2.046 208 L HA -0.249 4.025 4.340 -0.109 0.000 0.208 208 L C 2.433 179.339 176.870 0.060 0.000 1.077 208 L CA 1.526 56.293 54.840 -0.122 0.000 0.747 208 L CB -0.604 41.121 42.059 -0.558 0.000 0.896 208 L HN 0.300 nan 8.230 nan 0.000 0.432 209 I N -0.197 120.502 120.570 0.214 0.000 2.179 209 I HA -0.318 3.787 4.170 -0.109 0.000 0.242 209 I C 2.378 178.623 176.117 0.213 0.000 1.088 209 I CA 1.426 62.904 61.300 0.297 0.000 1.357 209 I CB -0.214 37.920 38.000 0.223 0.000 1.051 209 I HN 0.215 nan 8.210 nan 0.000 0.409 210 L N -0.455 120.785 121.223 0.029 0.000 2.275 210 L HA -0.194 4.080 4.340 -0.109 0.000 0.215 210 L C 1.551 178.206 176.870 -0.359 0.000 1.119 210 L CA 1.213 55.951 54.840 -0.171 0.000 0.790 210 L CB -0.633 41.243 42.059 -0.304 0.000 0.919 210 L HN 0.363 nan 8.230 nan 0.000 0.443 211 H N -1.548 117.379 119.070 -0.239 0.000 2.542 211 H HA 0.285 4.775 4.556 -0.110 0.000 0.283 211 H C 1.856 177.042 175.328 -0.236 0.000 1.059 211 H CA 0.370 56.256 56.048 -0.269 0.000 1.162 211 H CB 0.361 29.782 29.762 -0.568 0.000 1.539 211 H HN 0.157 nan 8.280 nan 0.000 0.543 212 A N 0.012 122.830 122.820 -0.004 0.000 1.908 212 A HA -0.099 4.156 4.320 -0.109 0.000 0.218 212 A C 0.515 177.965 177.584 -0.223 0.000 1.181 212 A CA 1.793 53.757 52.037 -0.122 0.000 0.627 212 A CB 0.100 19.037 19.000 -0.105 0.000 0.818 212 A HN 0.409 nan 8.150 nan 0.000 0.445 213 D N -3.675 116.663 120.400 -0.103 0.000 2.736 213 D HA 0.494 5.068 4.640 -0.109 0.000 0.223 213 D C -1.386 175.132 176.300 0.363 0.000 1.231 213 D CA -0.284 53.745 54.000 0.048 0.000 0.818 213 D CB 0.954 41.721 40.800 -0.054 0.000 1.587 213 D HN 0.217 nan 8.370 nan 0.000 0.463 214 H N 2.696 121.898 119.070 0.219 0.000 3.212 214 H HA 0.181 4.671 4.556 -0.111 0.000 0.306 214 H C -0.492 174.957 175.328 0.202 0.000 1.198 214 H CA -0.229 55.964 56.048 0.241 0.000 1.532 214 H CB 0.811 30.730 29.762 0.262 0.000 2.133 214 H HN 0.740 nan 8.280 nan 0.000 0.395 215 E N 0.561 120.771 120.200 0.017 0.000 4.788 215 E HA -0.219 4.066 4.350 -0.109 0.000 0.194 215 E C -0.804 175.815 176.600 0.031 0.000 1.477 215 E CA 0.983 57.391 56.400 0.013 0.000 2.443 215 E CB -0.511 29.204 29.700 0.025 0.000 2.075 215 E HN 0.208 nan 8.360 nan 0.000 0.466 216 V N 1.920 121.812 119.914 -0.037 0.000 2.320 216 V HA 0.270 4.325 4.120 -0.109 0.000 0.257 216 V C -1.794 174.261 176.094 -0.065 0.000 0.996 216 V CA -0.975 61.267 62.300 -0.096 0.000 0.928 216 V CB 0.201 31.894 31.823 -0.217 0.000 1.169 216 V HN 0.388 nan 8.190 nan 0.000 0.475 217 P HA 0.212 nan 4.420 nan 0.000 0.275 217 P C 1.066 178.378 177.300 0.021 0.000 1.270 217 P CA -0.058 63.019 63.100 -0.038 0.000 0.791 217 P CB 1.175 32.873 31.700 -0.003 0.000 1.089 218 A N 0.580 123.349 122.820 -0.086 0.000 1.972 218 A HA -0.175 4.080 4.320 -0.109 0.000 0.219 218 A C 2.269 179.955 177.584 0.170 0.000 1.169 218 A CA 2.231 54.314 52.037 0.077 0.000 0.635 218 A CB -1.664 17.354 19.000 0.029 0.000 0.810 218 A HN 0.679 nan 8.150 nan 0.000 0.446 219 S N -0.769 115.150 115.700 0.365 0.000 2.355 219 S HA -0.154 4.251 4.470 -0.109 0.000 0.222 219 S C 1.870 176.436 174.600 -0.058 0.000 1.031 219 S CA 1.859 60.154 58.200 0.160 0.000 0.993 219 S CB -1.283 62.167 63.200 0.417 0.000 0.859 219 S HN 0.469 nan 8.310 nan 0.000 0.453 220 T N 1.824 116.528 114.554 0.249 0.000 2.788 220 T HA 0.017 4.302 4.350 -0.109 0.000 0.268 220 T C 1.348 176.170 174.700 0.203 0.000 1.044 220 T CA 1.290 63.515 62.100 0.209 0.000 1.139 220 T CB -0.553 68.457 68.868 0.237 0.000 0.867 220 T HN 0.382 nan 8.240 nan 0.000 0.454 221 F N 2.419 122.335 119.950 -0.056 0.000 2.134 221 F HA 0.085 4.571 4.527 -0.069 0.000 0.299 221 F C 2.460 178.139 175.800 -0.201 0.000 1.097 221 F CA 0.466 58.365 58.000 -0.169 0.000 1.264 221 F CB -1.019 37.845 39.000 -0.226 0.000 1.001 221 F HN 0.153 nan 8.300 nan 0.000 0.479 222 A N 0.334 123.028 122.820 -0.210 0.000 1.908 222 A HA -0.070 4.185 4.320 -0.109 0.000 0.218 222 A C 2.479 179.873 177.584 -0.316 0.000 1.181 222 A CA 1.978 53.809 52.037 -0.344 0.000 0.627 222 A CB -1.535 17.306 19.000 -0.264 0.000 0.818 222 A HN 0.461 nan 8.150 nan 0.000 0.445 223 A N -0.854 121.789 122.820 -0.295 0.000 1.902 223 A HA -0.174 4.081 4.320 -0.109 0.000 0.217 223 A C 1.941 179.374 177.584 -0.251 0.000 1.181 223 A CA 1.983 53.835 52.037 -0.308 0.000 0.623 223 A CB -0.889 17.889 19.000 -0.369 0.000 0.818 223 A HN 0.680 nan 8.150 nan 0.000 0.443 224 H N -0.946 117.970 119.070 -0.257 0.000 2.321 224 H HA -0.074 4.412 4.556 -0.116 0.000 0.300 224 H C 2.114 177.308 175.328 -0.224 0.000 1.087 224 H CA 1.821 57.716 56.048 -0.255 0.000 1.319 224 H CB -0.160 29.439 29.762 -0.270 0.000 1.379 224 H HN 0.240 nan 8.280 nan 0.000 0.501 225 V N -0.206 119.496 119.914 -0.353 0.000 2.295 225 V HA -0.234 3.821 4.120 -0.109 0.000 0.246 225 V C 2.370 178.431 176.094 -0.054 0.000 1.049 225 V CA 1.569 63.666 62.300 -0.338 0.000 1.024 225 V CB -0.563 30.873 31.823 -0.645 0.000 0.648 225 V HN 0.258 nan 8.190 nan 0.000 0.447 226 V N 0.353 120.202 119.914 -0.109 0.000 2.295 226 V HA -0.242 3.812 4.120 -0.109 0.000 0.246 226 V C 2.702 178.835 176.094 0.064 0.000 1.049 226 V CA 2.048 64.326 62.300 -0.036 0.000 1.024 226 V CB -1.118 30.653 31.823 -0.087 0.000 0.648 226 V HN 0.561 nan 8.190 nan 0.000 0.447 227 A N 0.587 123.435 122.820 0.048 0.000 2.019 227 A HA -0.184 4.070 4.320 -0.109 0.000 0.219 227 A C 2.487 180.353 177.584 0.471 0.000 1.164 227 A CA 1.922 54.077 52.037 0.197 0.000 0.644 227 A CB -0.663 18.237 19.000 -0.165 0.000 0.805 227 A HN 0.702 nan 8.150 nan 0.000 0.449 228 S N -0.106 115.829 115.700 0.393 0.000 2.447 228 S HA -0.133 4.271 4.470 -0.109 0.000 0.233 228 S C 1.661 176.433 174.600 0.287 0.000 1.006 228 S CA 1.742 60.226 58.200 0.473 0.000 0.957 228 S CB -1.138 62.400 63.200 0.564 0.000 0.773 228 S HN 0.800 nan 8.310 nan 0.000 0.507 229 T N -0.509 114.174 114.554 0.216 0.000 3.129 229 T HA 0.384 4.668 4.350 -0.109 0.000 0.251 229 T C 0.838 175.589 174.700 0.084 0.000 1.117 229 T CA 0.147 62.319 62.100 0.121 0.000 1.034 229 T CB -0.855 68.066 68.868 0.087 0.000 0.968 229 T HN 0.517 nan 8.240 nan 0.000 0.526 230 L N 0.294 121.600 121.223 0.140 0.000 4.291 230 L HA -0.187 4.088 4.340 -0.109 0.000 0.413 230 L C 0.815 177.742 176.870 0.096 0.000 1.162 230 L CA 0.067 54.918 54.840 0.019 0.000 0.961 230 L CB -2.856 39.077 42.059 -0.209 0.000 2.095 230 L HN 0.485 nan 8.230 nan 0.000 0.838 231 S N 0.837 116.646 115.700 0.182 0.000 2.589 231 S HA 0.188 4.593 4.470 -0.109 0.000 0.265 231 S C 0.474 175.227 174.600 0.254 0.000 1.342 231 S CA -0.003 58.287 58.200 0.151 0.000 1.005 231 S CB 0.666 63.927 63.200 0.102 0.000 0.909 231 S HN 0.446 nan 8.310 nan 0.000 0.555 232 D N 1.943 122.454 120.400 0.186 0.000 2.358 232 D HA 0.033 4.608 4.640 -0.109 0.000 0.244 232 D C 1.479 177.897 176.300 0.197 0.000 1.163 232 D CA -0.474 53.670 54.000 0.240 0.000 0.945 232 D CB 0.604 41.515 40.800 0.184 0.000 1.152 232 D HN 0.522 nan 8.370 nan 0.000 0.451 233 L N 0.269 121.604 121.223 0.187 0.000 2.083 233 L HA -0.231 4.043 4.340 -0.109 0.000 0.209 233 L C 2.410 179.261 176.870 -0.032 0.000 1.083 233 L CA 1.124 55.952 54.840 -0.019 0.000 0.752 233 L CB -0.499 41.505 42.059 -0.091 0.000 0.899 233 L HN 0.493 nan 8.230 nan 0.000 0.433 234 Y N -0.580 119.715 120.300 -0.008 0.000 2.145 234 Y HA -0.256 4.221 4.550 -0.121 0.000 0.286 234 Y C 2.901 178.780 175.900 -0.035 0.000 1.145 234 Y CA 1.673 59.764 58.100 -0.016 0.000 1.148 234 Y CB -0.417 38.038 38.460 -0.009 0.000 0.981 234 Y HN 0.094 nan 8.280 nan 0.000 0.507 235 S N -0.633 115.149 115.700 0.137 0.000 2.382 235 S HA -0.199 4.205 4.470 -0.109 0.000 0.228 235 S C 2.194 176.775 174.600 -0.032 0.000 1.027 235 S CA 1.423 59.648 58.200 0.041 0.000 0.991 235 S CB -0.437 62.785 63.200 0.037 0.000 0.823 235 S HN 0.377 nan 8.310 nan 0.000 0.469 236 S N 1.102 116.769 115.700 -0.054 0.000 2.368 236 S HA -0.058 4.347 4.470 -0.109 0.000 0.225 236 S C 2.013 176.476 174.600 -0.229 0.000 1.030 236 S CA 1.055 59.166 58.200 -0.147 0.000 0.999 236 S CB -0.370 62.720 63.200 -0.183 0.000 0.844 236 S HN 0.335 nan 8.310 nan 0.000 0.459 237 V N 1.981 121.789 119.914 -0.176 0.000 2.358 237 V HA -0.151 3.904 4.120 -0.109 0.000 0.246 237 V C 2.638 178.600 176.094 -0.220 0.000 1.047 237 V CA 1.526 63.705 62.300 -0.203 0.000 1.035 237 V CB -1.199 30.606 31.823 -0.031 0.000 0.658 237 V HN 0.528 nan 8.190 nan 0.000 0.452 238 A N 0.146 122.905 122.820 -0.102 0.000 1.908 238 A HA -0.181 4.074 4.320 -0.109 0.000 0.218 238 A C 2.413 179.905 177.584 -0.153 0.000 1.181 238 A CA 2.259 54.249 52.037 -0.079 0.000 0.627 238 A CB -0.743 18.247 19.000 -0.016 0.000 0.818 238 A HN 0.577 nan 8.150 nan 0.000 0.445 239 A N -0.314 122.392 122.820 -0.190 0.000 1.930 239 A HA 0.217 4.472 4.320 -0.109 0.000 0.217 239 A C 2.504 179.898 177.584 -0.317 0.000 1.175 239 A CA 1.911 53.820 52.037 -0.214 0.000 0.627 239 A CB -0.992 17.888 19.000 -0.199 0.000 0.815 239 A HN 1.060 nan 8.150 nan 0.000 0.443 240 A N 0.190 122.700 122.820 -0.516 0.000 1.883 240 A HA -0.141 4.114 4.320 -0.109 0.000 0.217 240 A C 2.106 179.307 177.584 -0.638 0.000 1.186 240 A CA 1.659 53.189 52.037 -0.844 0.000 0.624 240 A CB -0.666 17.230 19.000 -1.839 0.000 0.822 240 A HN 0.502 nan 8.150 nan 0.000 0.444 241 I N -0.259 120.020 120.570 -0.486 0.000 2.226 241 I HA -0.285 3.820 4.170 -0.109 0.000 0.245 241 I C 2.960 178.982 176.117 -0.159 0.000 1.100 241 I CA 0.984 62.177 61.300 -0.178 0.000 1.374 241 I CB -0.349 37.616 38.000 -0.059 0.000 1.057 241 I HN 0.365 nan 8.210 nan 0.000 0.413 242 A N 0.786 123.501 122.820 -0.175 0.000 1.908 242 A HA -0.211 4.044 4.320 -0.109 0.000 0.218 242 A C 2.534 180.033 177.584 -0.142 0.000 1.181 242 A CA 2.087 54.031 52.037 -0.155 0.000 0.627 242 A CB -0.844 18.080 19.000 -0.128 0.000 0.818 242 A HN 0.444 nan 8.150 nan 0.000 0.445 243 A N -0.720 122.022 122.820 -0.131 0.000 1.897 243 A HA 0.033 4.287 4.320 -0.109 0.000 0.215 243 A C 2.083 179.657 177.584 -0.017 0.000 1.181 243 A CA 1.574 53.582 52.037 -0.049 0.000 0.620 243 A CB -0.632 18.362 19.000 -0.009 0.000 0.821 243 A HN 0.714 nan 8.150 nan 0.000 0.443 244 L N 0.906 122.060 121.223 -0.116 0.000 2.187 244 L HA -0.185 4.090 4.340 -0.109 0.000 0.213 244 L C 2.325 179.077 176.870 -0.197 0.000 1.100 244 L CA 2.618 57.268 54.840 -0.317 0.000 0.765 244 L CB -0.516 41.470 42.059 -0.122 0.000 0.904 244 L HN 0.599 nan 8.230 nan 0.000 0.437 245 K N -0.869 119.439 120.400 -0.153 0.000 2.439 245 K HA 0.069 4.324 4.320 -0.109 0.000 0.197 245 K C 0.990 177.489 176.600 -0.169 0.000 1.041 245 K CA 0.605 56.781 56.287 -0.185 0.000 0.970 245 K CB -0.662 31.662 32.500 -0.294 0.000 0.773 245 K HN 0.332 nan 8.250 nan 0.000 0.479 246 G N 2.813 111.550 108.800 -0.105 0.000 2.441 246 G HA2 0.106 4.001 3.960 -0.109 0.000 0.243 246 G HA3 0.106 4.001 3.960 -0.109 0.000 0.243 246 G C -1.571 173.303 174.900 -0.043 0.000 1.281 246 G CA -1.258 43.800 45.100 -0.071 0.000 0.854 246 G HN 0.065 nan 8.290 nan 0.000 0.560 247 P HA -0.056 nan 4.420 nan 0.000 0.230 247 P C 1.478 178.762 177.300 -0.026 0.000 1.158 247 P CA 0.646 63.717 63.100 -0.048 0.000 0.769 247 P CB 0.278 31.942 31.700 -0.060 0.000 0.807 248 L N -1.849 119.364 121.223 -0.017 0.000 2.558 248 L HA 0.018 4.293 4.340 -0.109 0.000 0.225 248 L C 2.658 179.528 176.870 0.000 0.000 1.128 248 L CA 0.402 55.228 54.840 -0.022 0.000 0.868 248 L CB -0.843 41.190 42.059 -0.043 0.000 1.006 248 L HN 0.091 nan 8.230 nan 0.000 0.454 249 H N 0.275 119.304 119.070 -0.068 0.000 2.320 249 H HA 0.174 4.660 4.556 -0.116 0.000 0.309 249 H C 0.849 176.113 175.328 -0.107 0.000 1.057 249 H CA 1.250 57.257 56.048 -0.068 0.000 1.374 249 H CB 0.550 30.283 29.762 -0.048 0.000 1.421 249 H HN 0.213 nan 8.280 nan 0.000 0.532 250 G N -2.910 105.948 108.800 0.097 0.000 3.176 250 G HA2 0.427 4.322 3.960 -0.109 0.000 0.272 250 G HA3 0.427 4.322 3.960 -0.109 0.000 0.272 250 G C 0.177 175.064 174.900 -0.022 0.000 1.349 250 G CA -0.322 44.766 45.100 -0.020 0.000 0.953 250 G HN 0.568 nan 8.290 nan 0.000 0.559 251 G N -2.033 106.762 108.800 -0.009 0.000 2.184 251 G HA2 0.108 4.003 3.960 -0.109 0.000 0.206 251 G HA3 0.108 4.003 3.960 -0.109 0.000 0.206 251 G C 1.351 176.249 174.900 -0.003 0.000 0.995 251 G CA 1.234 46.332 45.100 -0.004 0.000 0.651 251 G HN 1.714 nan 8.290 nan 0.000 0.511 252 A N 1.695 124.522 122.820 0.013 0.000 1.877 252 A HA -0.029 4.226 4.320 -0.109 0.000 0.216 252 A C 2.230 179.830 177.584 0.026 0.000 1.186 252 A CA 2.420 54.461 52.037 0.006 0.000 0.620 252 A CB -0.578 18.439 19.000 0.029 0.000 0.822 252 A HN 1.149 nan 8.150 nan 0.000 0.443 253 N N 0.475 119.244 118.700 0.115 0.000 2.223 253 N HA -0.211 4.463 4.740 -0.109 0.000 0.185 253 N C 1.492 177.158 175.510 0.260 0.000 1.016 253 N CA 1.736 54.893 53.050 0.178 0.000 0.863 253 N CB -0.651 37.966 38.487 0.217 0.000 0.983 253 N HN 0.749 nan 8.380 nan 0.000 0.429 254 E N -0.150 120.206 120.200 0.261 0.000 2.047 254 E HA -0.104 4.181 4.350 -0.109 0.000 0.191 254 E C 1.591 178.086 176.600 -0.175 0.000 0.987 254 E CA 0.978 57.407 56.400 0.050 0.000 0.799 254 E CB 0.021 29.600 29.700 -0.202 0.000 0.752 254 E HN 0.119 nan 8.360 nan 0.000 0.449 255 M N 0.723 120.217 119.600 -0.176 0.000 2.159 255 M HA -0.074 4.340 4.480 -0.109 0.000 0.263 255 M C 2.387 178.499 176.300 -0.313 0.000 1.063 255 M CA 1.434 56.592 55.300 -0.236 0.000 1.110 255 M CB -1.268 31.228 32.600 -0.174 0.000 1.374 255 M HN 0.265 nan 8.290 nan 0.000 0.411 256 A N -0.037 122.583 122.820 -0.334 0.000 1.877 256 A HA -0.092 4.163 4.320 -0.109 0.000 0.216 256 A C 2.485 179.464 177.584 -1.008 0.000 1.186 256 A CA 1.922 53.548 52.037 -0.685 0.000 0.620 256 A CB -0.989 17.682 19.000 -0.548 0.000 0.822 256 A HN 0.288 nan 8.150 nan 0.000 0.443 257 V N 0.037 119.687 119.914 -0.439 0.000 2.295 257 V HA -0.281 3.774 4.120 -0.109 0.000 0.246 257 V C 2.629 178.590 176.094 -0.222 0.000 1.049 257 V CA 2.272 64.450 62.300 -0.204 0.000 1.024 257 V CB -0.871 31.034 31.823 0.138 0.000 0.648 257 V HN 0.531 nan 8.190 nan 0.000 0.447 258 R N 0.284 120.644 120.500 -0.234 0.000 2.103 258 R HA -0.183 4.091 4.340 -0.109 0.000 0.242 258 R C 2.217 178.398 176.300 -0.199 0.000 1.142 258 R CA 1.795 57.769 56.100 -0.210 0.000 0.960 258 R CB -0.496 29.619 30.300 -0.310 0.000 0.858 258 R HN 0.525 nan 8.270 nan 0.000 0.439 259 N N -0.054 118.466 118.700 -0.301 0.000 2.142 259 N HA -0.148 4.527 4.740 -0.109 0.000 0.186 259 N C 1.590 177.001 175.510 -0.165 0.000 1.023 259 N CA 1.283 54.178 53.050 -0.258 0.000 0.852 259 N CB -0.386 37.899 38.487 -0.337 0.000 0.998 259 N HN 0.244 nan 8.380 nan 0.000 0.424 260 Y N 1.232 121.436 120.300 -0.161 0.000 2.224 260 Y HA -0.009 4.476 4.550 -0.108 0.000 0.289 260 Y C 2.318 178.151 175.900 -0.112 0.000 1.146 260 Y CA 0.347 58.351 58.100 -0.159 0.000 1.182 260 Y CB -0.929 37.409 38.460 -0.203 0.000 0.983 260 Y HN 0.009 nan 8.280 nan 0.000 0.524 261 L N -0.253 120.985 121.223 0.025 0.000 2.046 261 L HA -0.205 4.070 4.340 -0.109 0.000 0.208 261 L C 2.316 179.195 176.870 0.015 0.000 1.077 261 L CA 1.481 56.325 54.840 0.006 0.000 0.747 261 L CB -0.528 41.521 42.059 -0.016 0.000 0.896 261 L HN 0.226 nan 8.230 nan 0.000 0.432 262 E N 0.251 120.446 120.200 -0.008 0.000 2.085 262 E HA -0.234 4.051 4.350 -0.109 0.000 0.194 262 E C 2.269 178.871 176.600 0.005 0.000 0.994 262 E CA 1.324 57.719 56.400 -0.008 0.000 0.801 262 E CB -0.126 29.554 29.700 -0.034 0.000 0.743 262 E HN 0.481 nan 8.360 nan 0.000 0.453 263 I N -0.197 120.380 120.570 0.012 0.000 2.179 263 I HA -0.209 3.896 4.170 -0.109 0.000 0.242 263 I C 2.184 178.316 176.117 0.025 0.000 1.088 263 I CA 1.250 62.562 61.300 0.021 0.000 1.357 263 I CB -0.506 37.517 38.000 0.039 0.000 1.051 263 I HN 0.369 nan 8.210 nan 0.000 0.409 264 G N -0.052 108.768 108.800 0.034 0.000 2.435 264 G HA2 -0.340 3.555 3.960 -0.109 0.000 0.245 264 G HA3 -0.340 3.555 3.960 -0.109 0.000 0.245 264 G C 0.736 175.656 174.900 0.033 0.000 1.073 264 G CA 0.693 45.815 45.100 0.036 0.000 0.638 264 G HN 0.478 nan 8.290 nan 0.000 0.521 265 T N 0.618 115.186 114.554 0.025 0.000 2.879 265 T HA 0.635 4.920 4.350 -0.109 0.000 0.290 265 T C -1.649 173.058 174.700 0.012 0.000 0.993 265 T CA -0.811 61.302 62.100 0.021 0.000 0.975 265 T CB 2.178 71.059 68.868 0.021 0.000 0.981 265 T HN -0.075 nan 8.240 nan 0.000 0.439 266 P HA 0.040 nan 4.420 nan 0.000 0.221 266 P C 1.320 178.622 177.300 0.005 0.000 1.145 266 P CA 0.749 63.846 63.100 -0.004 0.000 0.795 266 P CB 0.044 31.744 31.700 -0.001 0.000 0.775 267 A N 0.166 122.993 122.820 0.012 0.000 2.076 267 A HA -0.201 4.054 4.320 -0.109 0.000 0.220 267 A C 1.971 179.563 177.584 0.014 0.000 1.160 267 A CA 1.459 53.504 52.037 0.014 0.000 0.653 267 A CB -0.936 18.073 19.000 0.016 0.000 0.801 267 A HN 0.206 nan 8.150 nan 0.000 0.455 268 K N -0.316 120.091 120.400 0.012 0.000 2.487 268 K HA 0.220 4.475 4.320 -0.109 0.000 0.192 268 K C 2.015 178.622 176.600 0.012 0.000 1.027 268 K CA 0.424 56.719 56.287 0.013 0.000 1.054 268 K CB -0.135 32.372 32.500 0.012 0.000 0.824 268 K HN 0.449 nan 8.250 nan 0.000 0.510 269 A N 2.224 125.050 122.820 0.009 0.000 1.892 269 A HA -0.272 3.983 4.320 -0.109 0.000 0.218 269 A C 2.085 179.678 177.584 0.014 0.000 1.188 269 A CA 1.804 53.845 52.037 0.007 0.000 0.631 269 A CB -0.357 18.644 19.000 0.002 0.000 0.822 269 A HN 0.229 nan 8.150 nan 0.000 0.447 270 K N 0.040 120.454 120.400 0.025 0.000 2.032 270 K HA -0.227 4.027 4.320 -0.109 0.000 0.209 270 K C 2.156 178.786 176.600 0.051 0.000 1.048 270 K CA 1.817 58.131 56.287 0.044 0.000 0.927 270 K CB -0.225 32.301 32.500 0.044 0.000 0.712 270 K HN 0.787 nan 8.250 nan 0.000 0.441 271 E N 0.411 120.632 120.200 0.034 0.000 2.150 271 E HA -0.192 4.092 4.350 -0.109 0.000 0.193 271 E C 2.040 178.652 176.600 0.020 0.000 0.985 271 E CA 1.108 57.526 56.400 0.030 0.000 0.814 271 E CB -0.326 29.386 29.700 0.020 0.000 0.752 271 E HN 0.369 nan 8.360 nan 0.000 0.466 272 I N 1.368 121.945 120.570 0.013 0.000 2.179 272 I HA -0.233 3.872 4.170 -0.109 0.000 0.242 272 I C 2.473 178.589 176.117 -0.001 0.000 1.088 272 I CA 0.844 62.146 61.300 0.003 0.000 1.357 272 I CB -0.068 37.934 38.000 0.004 0.000 1.051 272 I HN 0.025 nan 8.210 nan 0.000 0.409 273 V N 0.591 120.500 119.914 -0.009 0.000 2.427 273 V HA -0.262 3.793 4.120 -0.109 0.000 0.248 273 V C 2.472 178.567 176.094 0.001 0.000 1.051 273 V CA 2.019 64.293 62.300 -0.043 0.000 1.048 273 V CB -0.588 31.170 31.823 -0.108 0.000 0.666 273 V HN 0.423 nan 8.190 nan 0.000 0.456 274 E N 1.098 121.319 120.200 0.035 0.000 2.077 274 E HA -0.181 4.104 4.350 -0.109 0.000 0.193 274 E C 2.109 178.683 176.600 -0.042 0.000 0.989 274 E CA 1.703 58.124 56.400 0.035 0.000 0.800 274 E CB -0.490 29.273 29.700 0.104 0.000 0.746 274 E HN 0.501 nan 8.360 nan 0.000 0.452 275 A N 0.598 123.403 122.820 -0.025 0.000 1.972 275 A HA -0.001 4.254 4.320 -0.109 0.000 0.219 275 A C 2.336 179.875 177.584 -0.074 0.000 1.169 275 A CA 1.717 53.728 52.037 -0.043 0.000 0.635 275 A CB -0.810 18.176 19.000 -0.023 0.000 0.810 275 A HN 0.376 nan 8.150 nan 0.000 0.446 276 A N -0.335 122.456 122.820 -0.048 0.000 2.209 276 A HA 0.059 4.314 4.320 -0.109 0.000 0.212 276 A C 2.083 179.522 177.584 -0.242 0.000 1.158 276 A CA 1.819 53.837 52.037 -0.031 0.000 0.742 276 A CB -0.960 18.133 19.000 0.154 0.000 0.790 276 A HN 0.730 nan 8.150 nan 0.000 0.472 277 T N -2.778 111.502 114.554 -0.455 0.000 3.107 277 T HA 0.221 4.506 4.350 -0.109 0.000 0.249 277 T C 0.554 174.857 174.700 -0.661 0.000 1.096 277 T CA 0.003 61.455 62.100 -1.080 0.000 1.012 277 T CB -0.145 68.091 68.868 -1.055 0.000 0.977 277 T HN 0.384 nan 8.240 nan 0.000 0.527 278 K N 2.061 122.265 120.400 -0.327 0.000 2.156 278 K HA 0.529 4.784 4.320 -0.109 0.000 0.254 278 K C -2.970 173.556 176.600 -0.124 0.000 0.950 278 K CA -2.469 53.709 56.287 -0.181 0.000 0.849 278 K CB 1.088 33.520 32.500 -0.113 0.000 1.100 278 K HN -0.004 nan 8.250 nan 0.000 0.434 279 P HA -0.015 nan 4.420 nan 0.000 0.265 279 P C 0.586 177.860 177.300 -0.043 0.000 1.193 279 P CA 0.663 63.734 63.100 -0.049 0.000 0.765 279 P CB 0.501 32.183 31.700 -0.030 0.000 0.823 280 G N 1.863 110.642 108.800 -0.036 0.000 2.179 280 G HA2 -0.183 3.711 3.960 -0.109 0.000 0.260 280 G HA3 -0.183 3.711 3.960 -0.109 0.000 0.260 280 G C 0.643 175.523 174.900 -0.034 0.000 0.977 280 G CA -0.107 44.975 45.100 -0.030 0.000 0.641 280 G HN 0.912 nan 8.290 nan 0.000 0.533 281 G N 0.347 109.120 108.800 -0.045 0.000 2.527 281 G HA2 0.536 4.431 3.960 -0.109 0.000 0.248 281 G HA3 0.536 4.431 3.960 -0.109 0.000 0.248 281 G C -1.777 173.103 174.900 -0.033 0.000 1.231 281 G CA -0.503 44.570 45.100 -0.045 0.000 0.838 281 G HN 0.230 nan 8.290 nan 0.000 0.570 282 P HA 0.143 nan 4.420 nan 0.000 0.266 282 P C -0.055 177.237 177.300 -0.012 0.000 1.215 282 P CA 0.096 63.180 63.100 -0.025 0.000 0.763 282 P CB 0.556 32.238 31.700 -0.030 0.000 0.806 283 K N 2.696 123.091 120.400 -0.007 0.000 2.295 283 K HA 0.218 4.473 4.320 -0.109 0.000 0.270 283 K C 0.130 176.743 176.600 0.020 0.000 1.011 283 K CA -0.485 55.815 56.287 0.022 0.000 0.953 283 K CB 0.424 32.937 32.500 0.021 0.000 0.956 283 K HN 0.421 nan 8.250 nan 0.000 0.477 284 L N 4.134 125.396 121.223 0.066 0.000 2.361 284 L HA 0.131 4.405 4.340 -0.109 0.000 0.278 284 L C 0.353 177.255 176.870 0.053 0.000 1.113 284 L CA -0.413 54.460 54.840 0.054 0.000 0.849 284 L CB 0.399 42.512 42.059 0.089 0.000 1.155 284 L HN 0.409 nan 8.230 nan 0.000 0.452 285 M N 2.483 122.070 119.600 -0.022 0.000 2.239 285 M HA 0.105 4.519 4.480 -0.109 0.000 0.348 285 M C 1.257 177.601 176.300 0.074 0.000 1.239 285 M CA 0.460 55.743 55.300 -0.028 0.000 1.114 285 M CB 0.304 32.815 32.600 -0.149 0.000 1.641 285 M HN 0.875 nan 8.290 nan 0.000 0.453 286 G N 2.817 111.685 108.800 0.113 0.000 2.153 286 G HA2 -0.153 3.741 3.960 -0.109 0.000 0.252 286 G HA3 -0.153 3.741 3.960 -0.109 0.000 0.252 286 G C -0.261 174.767 174.900 0.213 0.000 0.994 286 G CA 0.050 45.273 45.100 0.204 0.000 0.698 286 G HN 0.594 nan 8.290 nan 0.000 0.521 287 V N 0.083 120.094 119.914 0.163 0.000 2.448 287 V HA 0.887 4.941 4.120 -0.109 0.000 0.295 287 V C 0.848 177.034 176.094 0.154 0.000 1.025 287 V CA 0.389 62.749 62.300 0.100 0.000 0.859 287 V CB 1.116 32.983 31.823 0.073 0.000 0.988 287 V HN 2.070 nan 8.190 nan 0.000 0.431 288 G N 3.018 111.917 108.800 0.165 0.000 2.690 288 G HA2 0.010 3.904 3.960 -0.109 0.000 0.686 288 G HA3 0.010 3.904 3.960 -0.109 0.000 0.686 288 G C -1.064 173.989 174.900 0.256 0.000 1.277 288 G CA -0.344 44.876 45.100 0.200 0.000 0.799 288 G HN 1.208 nan 8.290 nan 0.000 0.613 289 H N 0.618 119.772 119.070 0.139 0.000 3.094 289 H HA 0.320 4.811 4.556 -0.109 0.000 0.346 289 H C 1.358 176.743 175.328 0.095 0.000 1.238 289 H CA -0.621 55.514 56.048 0.145 0.000 1.209 289 H CB 1.239 31.153 29.762 0.254 0.000 1.911 289 H HN 0.589 nan 8.280 nan 0.000 0.540 290 R N 1.461 121.834 120.500 -0.211 0.000 2.148 290 R HA -0.040 4.234 4.340 -0.109 0.000 0.227 290 R C 1.243 177.574 176.300 0.052 0.000 1.103 290 R CA 1.566 57.618 56.100 -0.080 0.000 0.983 290 R CB 0.429 30.631 30.300 -0.162 0.000 0.874 290 R HN 0.220 nan 8.270 nan 0.000 0.451 291 V N -1.145 118.921 119.914 0.254 0.000 2.854 291 V HA 0.017 4.072 4.120 -0.109 0.000 0.236 291 V C 0.232 176.363 176.094 0.061 0.000 1.157 291 V CA 0.226 62.581 62.300 0.091 0.000 1.187 291 V CB -0.166 31.605 31.823 -0.085 0.000 0.949 291 V HN 0.032 nan 8.190 nan 0.000 0.488 292 Y N 2.549 122.998 120.300 0.249 0.000 2.569 292 Y HA 0.263 4.748 4.550 -0.109 0.000 0.332 292 Y C 0.996 176.970 175.900 0.122 0.000 1.120 292 Y CA -0.196 57.939 58.100 0.059 0.000 1.416 292 Y CB 0.294 38.679 38.460 -0.125 0.000 1.210 292 Y HN 0.037 nan 8.280 nan 0.000 0.528 293 K N 2.905 123.448 120.400 0.238 0.000 3.010 293 K HA 0.669 4.924 4.320 -0.109 0.000 0.211 293 K C -0.458 176.226 176.600 0.138 0.000 1.146 293 K CA -0.110 56.315 56.287 0.229 0.000 1.070 293 K CB 0.437 33.035 32.500 0.164 0.000 0.908 293 K HN 0.632 nan 8.250 nan 0.000 0.463 294 A N -0.315 122.453 122.820 -0.086 0.000 2.564 294 A HA 0.423 4.678 4.320 -0.109 0.000 0.291 294 A C -1.717 175.453 177.584 -0.691 0.000 1.102 294 A CA -0.856 50.765 52.037 -0.694 0.000 0.660 294 A CB 0.416 19.244 19.000 -0.287 0.000 1.283 294 A HN 0.228 nan 8.150 nan 0.000 0.430 295 Y N 1.364 121.130 120.300 -0.889 0.000 2.620 295 Y HA 0.192 4.677 4.550 -0.108 0.000 0.330 295 Y C 0.663 176.304 175.900 -0.431 0.000 1.186 295 Y CA 0.948 58.800 58.100 -0.414 0.000 1.467 295 Y CB 0.487 38.797 38.460 -0.249 0.000 1.262 295 Y HN 0.716 nan 8.280 nan 0.000 0.550 296 D N 8.645 128.837 120.400 -0.346 0.000 2.401 296 D HA 0.005 4.580 4.640 -0.109 0.000 0.254 296 D C -1.654 174.444 176.300 -0.336 0.000 1.192 296 D CA -2.002 51.558 54.000 -0.733 0.000 0.885 296 D CB 1.350 41.823 40.800 -0.545 0.000 1.147 296 D HN 0.333 nan 8.370 nan 0.000 0.478 297 P HA -0.140 nan 4.420 nan 0.000 0.219 297 P C 1.044 178.253 177.300 -0.151 0.000 1.146 297 P CA 0.978 63.937 63.100 -0.235 0.000 0.808 297 P CB 0.339 31.883 31.700 -0.260 0.000 0.779 298 R N -0.035 120.354 120.500 -0.185 0.000 2.092 298 R HA 0.032 4.307 4.340 -0.109 0.000 0.231 298 R C 2.526 178.853 176.300 0.045 0.000 1.119 298 R CA 1.318 57.348 56.100 -0.116 0.000 0.970 298 R CB -0.909 29.248 30.300 -0.238 0.000 0.864 298 R HN 0.149 nan 8.270 nan 0.000 0.440 299 A N 1.618 124.503 122.820 0.108 0.000 1.898 299 A HA -0.181 4.074 4.320 -0.109 0.000 0.216 299 A C 2.066 179.829 177.584 0.298 0.000 1.181 299 A CA 1.320 53.571 52.037 0.358 0.000 0.620 299 A CB -0.338 18.917 19.000 0.425 0.000 0.819 299 A HN 0.212 nan 8.150 nan 0.000 0.442 300 K N -0.179 120.342 120.400 0.202 0.000 2.032 300 K HA -0.140 4.114 4.320 -0.109 0.000 0.209 300 K C 1.811 178.363 176.600 -0.080 0.000 1.048 300 K CA 1.833 58.068 56.287 -0.086 0.000 0.927 300 K CB -0.336 32.030 32.500 -0.222 0.000 0.712 300 K HN 0.511 nan 8.250 nan 0.000 0.441 301 I N -0.050 120.517 120.570 -0.005 0.000 2.202 301 I HA -0.231 3.874 4.170 -0.109 0.000 0.242 301 I C 2.167 178.349 176.117 0.108 0.000 1.091 301 I CA 0.988 62.306 61.300 0.030 0.000 1.368 301 I CB -0.231 37.796 38.000 0.045 0.000 1.058 301 I HN 0.119 nan 8.210 nan 0.000 0.410 302 F N 1.703 121.676 119.950 0.040 0.000 2.325 302 F HA -0.139 4.325 4.527 -0.106 0.000 0.299 302 F C 2.485 178.326 175.800 0.069 0.000 1.090 302 F CA 1.355 59.440 58.000 0.141 0.000 1.392 302 F CB -0.218 38.909 39.000 0.212 0.000 1.053 302 F HN -0.112 nan 8.300 nan 0.000 0.521 303 K N 0.166 120.460 120.400 -0.177 0.000 2.063 303 K HA -0.211 4.044 4.320 -0.109 0.000 0.208 303 K C 1.919 178.329 176.600 -0.317 0.000 1.048 303 K CA 1.787 57.673 56.287 -0.669 0.000 0.928 303 K CB -0.113 31.702 32.500 -1.141 0.000 0.713 303 K HN 0.114 nan 8.250 nan 0.000 0.442 304 E N 0.215 120.288 120.200 -0.212 0.000 2.106 304 E HA -0.180 4.104 4.350 -0.109 0.000 0.192 304 E C 1.776 178.273 176.600 -0.173 0.000 0.984 304 E CA 0.893 57.199 56.400 -0.156 0.000 0.806 304 E CB -0.396 29.241 29.700 -0.106 0.000 0.750 304 E HN 0.380 nan 8.360 nan 0.000 0.458 305 F N 2.218 122.013 119.950 -0.258 0.000 2.102 305 F HA -0.204 4.259 4.527 -0.108 0.000 0.298 305 F C 2.328 177.970 175.800 -0.264 0.000 1.105 305 F CA 1.628 59.453 58.000 -0.292 0.000 1.239 305 F CB -0.369 38.324 39.000 -0.512 0.000 0.991 305 F HN -0.128 nan 8.300 nan 0.000 0.474 306 S N 0.687 116.092 115.700 -0.492 0.000 2.370 306 S HA -0.256 4.149 4.470 -0.109 0.000 0.226 306 S C 2.122 176.396 174.600 -0.543 0.000 1.033 306 S CA 1.443 59.438 58.200 -0.342 0.000 1.011 306 S CB -0.558 62.735 63.200 0.154 0.000 0.852 306 S HN 0.446 nan 8.310 nan 0.000 0.457 307 R N 1.118 121.240 120.500 -0.631 0.000 2.091 307 R HA -0.148 4.127 4.340 -0.109 0.000 0.238 307 R C 1.454 177.420 176.300 -0.556 0.000 1.136 307 R CA 1.845 57.437 56.100 -0.847 0.000 0.959 307 R CB -0.332 29.720 30.300 -0.414 0.000 0.856 307 R HN 0.290 nan 8.270 nan 0.000 0.437 308 D N -0.552 119.570 120.400 -0.464 0.000 2.117 308 D HA -0.197 4.378 4.640 -0.109 0.000 0.197 308 D C 1.597 177.656 176.300 -0.401 0.000 0.987 308 D CA 1.146 54.913 54.000 -0.388 0.000 0.829 308 D CB -0.465 40.134 40.800 -0.336 0.000 0.961 308 D HN 0.292 nan 8.370 nan 0.000 0.460 309 Y N 1.683 121.609 120.300 -0.624 0.000 2.097 309 Y HA -0.255 4.231 4.550 -0.108 0.000 0.282 309 Y C 2.302 178.112 175.900 -0.149 0.000 1.152 309 Y CA 1.861 59.757 58.100 -0.341 0.000 1.136 309 Y CB -0.223 37.989 38.460 -0.414 0.000 0.975 309 Y HN -0.064 nan 8.280 nan 0.000 0.498 310 V N -1.511 118.352 119.914 -0.086 0.000 2.809 310 V HA -0.074 3.980 4.120 -0.109 0.000 0.256 310 V C 2.221 178.179 176.094 -0.227 0.000 1.080 310 V CA 1.416 63.644 62.300 -0.120 0.000 1.102 310 V CB -1.611 30.142 31.823 -0.117 0.000 0.705 310 V HN 0.418 nan 8.190 nan 0.000 0.475 311 A N 0.525 123.169 122.820 -0.293 0.000 1.930 311 A HA -0.158 4.096 4.320 -0.109 0.000 0.217 311 A C 2.411 179.809 177.584 -0.310 0.000 1.175 311 A CA 2.157 54.035 52.037 -0.264 0.000 0.627 311 A CB -0.464 18.383 19.000 -0.255 0.000 0.815 311 A HN 0.628 nan 8.150 nan 0.000 0.443 312 K N -1.962 118.171 120.400 -0.445 0.000 2.128 312 K HA 0.057 4.312 4.320 -0.109 0.000 0.202 312 K C 0.934 177.082 176.600 -0.754 0.000 1.050 312 K CA 1.053 56.939 56.287 -0.669 0.000 0.966 312 K CB -0.083 31.828 32.500 -0.981 0.000 0.759 312 K HN 0.388 nan 8.250 nan 0.000 0.454 313 F N 0.393 120.098 119.950 -0.408 0.000 2.721 313 F HA 0.327 4.789 4.527 -0.108 0.000 0.301 313 F C 0.853 176.482 175.800 -0.284 0.000 1.096 313 F CA 0.374 58.153 58.000 -0.368 0.000 1.308 313 F CB 0.919 39.599 39.000 -0.533 0.000 1.086 313 F HN 0.234 nan 8.300 nan 0.000 0.587 314 G N 0.815 109.537 108.800 -0.130 0.000 2.756 314 G HA2 -0.165 3.730 3.960 -0.109 0.000 0.678 314 G HA3 -0.165 3.730 3.960 -0.109 0.000 0.678 314 G C -1.096 173.684 174.900 -0.199 0.000 1.349 314 G CA -0.516 44.507 45.100 -0.127 0.000 0.847 314 G HN 0.162 nan 8.290 nan 0.000 0.548 315 D N 0.641 120.972 120.400 -0.115 0.000 2.749 315 D HA 0.474 5.049 4.640 -0.109 0.000 0.338 315 D C -0.380 175.964 176.300 0.073 0.000 1.236 315 D CA -1.258 52.727 54.000 -0.024 0.000 0.845 315 D CB 0.764 41.662 40.800 0.163 0.000 1.080 315 D HN 0.131 nan 8.370 nan 0.000 0.497 316 P HA -0.129 nan 4.420 nan 0.000 0.220 316 P C 0.808 178.249 177.300 0.235 0.000 1.148 316 P CA 0.891 64.059 63.100 0.113 0.000 0.803 316 P CB 0.505 32.259 31.700 0.089 0.000 0.782 317 Q N -1.076 118.974 119.800 0.416 0.000 2.247 317 Q HA 0.158 4.433 4.340 -0.109 0.000 0.204 317 Q C 0.189 176.330 176.000 0.236 0.000 0.872 317 Q CA -0.095 55.900 55.803 0.319 0.000 0.951 317 Q CB -0.480 28.449 28.738 0.318 0.000 1.099 317 Q HN 0.088 nan 8.270 nan 0.000 0.501 318 N N -0.582 118.279 118.700 0.268 0.000 2.741 318 N HA -0.224 4.451 4.740 -0.109 0.000 0.251 318 N C 0.352 175.951 175.510 0.149 0.000 1.112 318 N CA 0.759 53.923 53.050 0.190 0.000 0.750 318 N CB -1.417 37.139 38.487 0.115 0.000 1.119 318 N HN 0.326 nan 8.380 nan 0.000 0.561 319 L N -0.919 120.428 121.223 0.206 0.000 2.017 319 L HA -0.129 4.146 4.340 -0.109 0.000 0.208 319 L C 2.242 179.116 176.870 0.007 0.000 1.073 319 L CA 1.673 56.540 54.840 0.045 0.000 0.745 319 L CB -0.440 41.614 42.059 -0.008 0.000 0.894 319 L HN 0.168 nan 8.230 nan 0.000 0.432 320 F N 0.764 120.791 119.950 0.128 0.000 2.186 320 F HA -0.171 4.291 4.527 -0.109 0.000 0.299 320 F C 2.445 178.309 175.800 0.105 0.000 1.090 320 F CA 1.109 59.214 58.000 0.175 0.000 1.307 320 F CB -0.187 38.962 39.000 0.249 0.000 1.019 320 F HN -0.012 nan 8.300 nan 0.000 0.489 321 A N 0.636 123.543 122.820 0.145 0.000 1.877 321 A HA -0.153 4.102 4.320 -0.109 0.000 0.216 321 A C 2.266 179.792 177.584 -0.096 0.000 1.186 321 A CA 2.008 54.068 52.037 0.040 0.000 0.620 321 A CB -1.151 17.906 19.000 0.095 0.000 0.822 321 A HN 0.469 nan 8.150 nan 0.000 0.443 322 I N -0.301 120.177 120.570 -0.154 0.000 2.142 322 I HA -0.262 3.843 4.170 -0.109 0.000 0.240 322 I C 3.010 178.867 176.117 -0.434 0.000 1.078 322 I CA 1.099 62.258 61.300 -0.235 0.000 1.343 322 I CB -0.415 37.459 38.000 -0.209 0.000 1.046 322 I HN 0.344 nan 8.210 nan 0.000 0.405 323 A N 0.131 122.454 122.820 -0.828 0.000 1.908 323 A HA -0.226 4.028 4.320 -0.109 0.000 0.218 323 A C 2.481 179.844 177.584 -0.369 0.000 1.181 323 A CA 2.374 53.778 52.037 -1.054 0.000 0.627 323 A CB -0.828 17.293 19.000 -1.466 0.000 0.818 323 A HN 0.407 nan 8.150 nan 0.000 0.445 324 S N -0.264 115.285 115.700 -0.251 0.000 2.368 324 S HA -0.046 4.359 4.470 -0.109 0.000 0.225 324 S C 2.297 176.900 174.600 0.005 0.000 1.030 324 S CA 1.206 59.391 58.200 -0.025 0.000 0.999 324 S CB -0.463 62.632 63.200 -0.175 0.000 0.844 324 S HN 0.815 nan 8.310 nan 0.000 0.459 325 A N 1.351 124.143 122.820 -0.047 0.000 1.898 325 A HA -0.012 4.243 4.320 -0.109 0.000 0.216 325 A C 2.062 179.647 177.584 0.001 0.000 1.181 325 A CA 1.099 53.128 52.037 -0.015 0.000 0.620 325 A CB -0.653 18.333 19.000 -0.024 0.000 0.819 325 A HN 0.485 nan 8.150 nan 0.000 0.442 326 I N -0.635 119.936 120.570 0.001 0.000 2.252 326 I HA -0.241 3.864 4.170 -0.109 0.000 0.245 326 I C 2.587 178.733 176.117 0.050 0.000 1.102 326 I CA 1.659 62.988 61.300 0.049 0.000 1.385 326 I CB -0.361 37.707 38.000 0.114 0.000 1.064 326 I HN 0.534 nan 8.210 nan 0.000 0.414 327 E N 0.810 121.074 120.200 0.106 0.000 2.058 327 E HA -0.283 4.001 4.350 -0.109 0.000 0.194 327 E C 2.182 178.773 176.600 -0.015 0.000 0.997 327 E CA 1.371 57.737 56.400 -0.056 0.000 0.801 327 E CB 0.070 29.829 29.700 0.099 0.000 0.746 327 E HN 0.429 nan 8.360 nan 0.000 0.450 328 Q N 0.141 119.962 119.800 0.036 0.000 2.124 328 Q HA -0.153 4.122 4.340 -0.109 0.000 0.202 328 Q C 2.012 178.020 176.000 0.013 0.000 0.977 328 Q CA 1.063 56.888 55.803 0.037 0.000 0.850 328 Q CB -0.140 28.623 28.738 0.043 0.000 0.901 328 Q HN 0.353 nan 8.270 nan 0.000 0.429 329 E N 0.104 120.301 120.200 -0.005 0.000 2.106 329 E HA -0.075 4.209 4.350 -0.109 0.000 0.192 329 E C 2.259 178.831 176.600 -0.047 0.000 0.984 329 E CA 0.525 56.925 56.400 -0.000 0.000 0.806 329 E CB -0.235 29.467 29.700 0.004 0.000 0.750 329 E HN 0.119 nan 8.360 nan 0.000 0.458 330 V N 1.664 121.463 119.914 -0.192 0.000 2.343 330 V HA -0.224 3.831 4.120 -0.109 0.000 0.247 330 V C 2.455 178.448 176.094 -0.168 0.000 1.051 330 V CA 1.342 63.397 62.300 -0.408 0.000 1.036 330 V CB -0.472 31.023 31.823 -0.547 0.000 0.654 330 V HN 0.214 nan 8.190 nan 0.000 0.451 331 L N 0.602 121.778 121.223 -0.078 0.000 2.275 331 L HA -0.077 4.198 4.340 -0.109 0.000 0.215 331 L C 2.243 179.136 176.870 0.039 0.000 1.119 331 L CA 1.577 56.416 54.840 -0.001 0.000 0.790 331 L CB -0.449 41.659 42.059 0.081 0.000 0.919 331 L HN 0.551 nan 8.230 nan 0.000 0.443 332 S N -3.232 112.501 115.700 0.054 0.000 2.524 332 S HA 0.018 4.423 4.470 -0.109 0.000 0.215 332 S C 0.769 175.428 174.600 0.098 0.000 0.986 332 S CA -0.431 57.807 58.200 0.065 0.000 0.911 332 S CB -0.161 63.066 63.200 0.045 0.000 0.805 332 S HN 0.298 nan 8.310 nan 0.000 0.501 333 H N 3.837 122.957 119.070 0.085 0.000 2.620 333 H HA 0.301 4.792 4.556 -0.108 0.000 0.313 333 H C -1.869 173.574 175.328 0.191 0.000 1.075 333 H CA -1.656 54.494 56.048 0.169 0.000 1.397 333 H CB 1.784 31.725 29.762 0.297 0.000 1.446 333 H HN 0.055 nan 8.280 nan 0.000 0.493 334 P HA -0.217 nan 4.420 nan 0.000 0.218 334 P C 1.387 178.840 177.300 0.255 0.000 1.148 334 P CA 1.179 64.377 63.100 0.163 0.000 0.822 334 P CB -0.037 31.693 31.700 0.049 0.000 0.784 335 Y N 0.233 120.755 120.300 0.369 0.000 2.097 335 Y HA -0.233 4.251 4.550 -0.109 0.000 0.282 335 Y C 2.234 178.039 175.900 -0.159 0.000 1.152 335 Y CA 1.821 59.935 58.100 0.023 0.000 1.136 335 Y CB -1.086 37.260 38.460 -0.190 0.000 0.975 335 Y HN -0.247 nan 8.280 nan 0.000 0.498 336 F N 0.478 120.516 119.950 0.147 0.000 2.146 336 F HA -0.197 4.264 4.527 -0.110 0.000 0.298 336 F C 2.506 178.194 175.800 -0.187 0.000 1.096 336 F CA 1.725 59.692 58.000 -0.056 0.000 1.275 336 F CB -0.774 38.209 39.000 -0.028 0.000 1.008 336 F HN 0.088 nan 8.300 nan 0.000 0.480 337 Q N 0.019 119.849 119.800 0.050 0.000 2.050 337 Q HA -0.247 4.027 4.340 -0.109 0.000 0.202 337 Q C 2.177 178.148 176.000 -0.048 0.000 0.980 337 Q CA 1.690 57.465 55.803 -0.045 0.000 0.840 337 Q CB -0.400 28.354 28.738 0.026 0.000 0.898 337 Q HN 0.528 nan 8.270 nan 0.000 0.424 338 Q N 0.094 119.860 119.800 -0.058 0.000 2.224 338 Q HA -0.090 4.184 4.340 -0.109 0.000 0.203 338 Q C 1.513 177.441 176.000 -0.120 0.000 0.970 338 Q CA 0.870 56.627 55.803 -0.076 0.000 0.865 338 Q CB 0.107 28.796 28.738 -0.082 0.000 0.922 338 Q HN 0.217 nan 8.270 nan 0.000 0.445 339 R N 0.156 120.529 120.500 -0.210 0.000 2.334 339 R HA 0.062 4.337 4.340 -0.109 0.000 0.216 339 R C -0.266 175.986 176.300 -0.080 0.000 0.905 339 R CA -0.056 55.917 56.100 -0.211 0.000 1.064 339 R CB 0.570 30.615 30.300 -0.424 0.000 1.046 339 R HN -0.070 nan 8.270 nan 0.000 0.508 340 K N 0.657 121.036 120.400 -0.034 0.000 3.096 340 K HA -0.182 4.072 4.320 -0.109 0.000 0.266 340 K C -0.944 175.739 176.600 0.138 0.000 1.043 340 K CA 0.783 57.147 56.287 0.128 0.000 0.758 340 K CB -1.962 30.677 32.500 0.232 0.000 1.260 340 K HN 0.303 nan 8.250 nan 0.000 0.481 341 L N 1.453 122.635 121.223 -0.068 0.000 2.262 341 L HA 0.387 4.662 4.340 -0.109 0.000 0.288 341 L C 0.168 176.975 176.870 -0.106 0.000 1.035 341 L CA -0.688 54.191 54.840 0.066 0.000 0.820 341 L CB 0.325 42.495 42.059 0.185 0.000 1.204 341 L HN -0.003 nan 8.230 nan 0.000 0.424 342 Y N 2.920 123.232 120.300 0.020 0.000 2.630 342 Y HA 0.510 4.994 4.550 -0.109 0.000 0.337 342 Y C -2.181 173.522 175.900 -0.328 0.000 1.051 342 Y CA -2.942 55.061 58.100 -0.163 0.000 1.121 342 Y CB 0.997 39.341 38.460 -0.194 0.000 1.299 342 Y HN 0.397 nan 8.280 nan 0.000 0.498 343 P HA 0.034 nan 4.420 nan 0.000 0.266 343 P C -1.104 175.957 177.300 -0.398 0.000 1.195 343 P CA 0.081 62.805 63.100 -0.627 0.000 0.768 343 P CB 0.383 31.490 31.700 -0.988 0.000 0.838 344 N N 0.660 119.307 118.700 -0.089 0.000 2.525 344 N HA 0.176 4.851 4.740 -0.109 0.000 0.288 344 N C 0.651 176.267 175.510 0.176 0.000 1.242 344 N CA -0.940 52.127 53.050 0.028 0.000 0.905 344 N CB 0.004 38.605 38.487 0.189 0.000 1.258 344 N HN 0.055 nan 8.380 nan 0.000 0.551 345 V N 0.011 120.027 119.914 0.170 0.000 2.568 345 V HA -0.227 3.828 4.120 -0.109 0.000 0.253 345 V C 0.674 176.975 176.094 0.345 0.000 1.072 345 V CA 2.106 64.572 62.300 0.278 0.000 1.084 345 V CB -0.857 31.027 31.823 0.102 0.000 0.676 345 V HN 0.632 nan 8.190 nan 0.000 0.469 346 D N -0.630 119.936 120.400 0.276 0.000 2.264 346 D HA -0.163 4.412 4.640 -0.109 0.000 0.208 346 D C 1.743 178.170 176.300 0.212 0.000 0.966 346 D CA 1.169 55.308 54.000 0.231 0.000 0.864 346 D CB -0.321 40.583 40.800 0.174 0.000 0.933 346 D HN 0.614 nan 8.370 nan 0.000 0.499 347 F N -0.783 119.188 119.950 0.036 0.000 2.216 347 F HA -0.158 4.304 4.527 -0.110 0.000 0.300 347 F C 1.383 177.072 175.800 -0.185 0.000 1.085 347 F CA 1.358 59.268 58.000 -0.151 0.000 1.326 347 F CB 0.040 38.829 39.000 -0.353 0.000 1.027 347 F HN -0.051 nan 8.300 nan 0.000 0.497 348 W N -1.150 120.410 121.300 0.432 0.000 2.866 348 W HA 0.112 4.706 4.660 -0.110 0.000 0.258 348 W C 2.713 179.449 176.519 0.363 0.000 1.183 348 W CA 0.660 58.251 57.345 0.410 0.000 1.451 348 W CB -0.822 28.949 29.460 0.519 0.000 0.959 348 W HN -0.065 nan 8.180 nan 0.000 0.622 349 S N -0.001 115.974 115.700 0.459 0.000 2.442 349 S HA -0.063 4.341 4.470 -0.109 0.000 0.236 349 S C 1.910 176.381 174.600 -0.214 0.000 1.007 349 S CA 1.365 59.632 58.200 0.111 0.000 0.965 349 S CB -0.939 62.160 63.200 -0.169 0.000 0.773 349 S HN 0.211 nan 8.310 nan 0.000 0.504 350 G N 1.152 109.945 108.800 -0.012 0.000 2.572 350 G HA2 0.156 4.051 3.960 -0.109 0.000 0.216 350 G HA3 0.156 4.051 3.960 -0.109 0.000 0.216 350 G C 1.268 176.246 174.900 0.130 0.000 1.133 350 G CA 0.398 45.500 45.100 0.003 0.000 0.791 350 G HN 0.567 nan 8.290 nan 0.000 0.538 351 I N 1.298 121.972 120.570 0.174 0.000 2.142 351 I HA -0.185 3.920 4.170 -0.109 0.000 0.240 351 I C 3.256 179.426 176.117 0.089 0.000 1.078 351 I CA 1.148 62.535 61.300 0.146 0.000 1.343 351 I CB -0.218 37.957 38.000 0.291 0.000 1.046 351 I HN 0.228 nan 8.210 nan 0.000 0.405 352 A N 0.926 123.801 122.820 0.092 0.000 1.877 352 A HA -0.187 4.068 4.320 -0.109 0.000 0.216 352 A C 2.100 179.694 177.584 0.018 0.000 1.186 352 A CA 1.419 53.393 52.037 -0.105 0.000 0.620 352 A CB -0.880 18.132 19.000 0.019 0.000 0.822 352 A HN 0.294 nan 8.150 nan 0.000 0.443 353 F N -1.175 118.728 119.950 -0.077 0.000 2.091 353 F HA -0.200 4.261 4.527 -0.110 0.000 0.299 353 F C 2.244 178.061 175.800 0.028 0.000 1.103 353 F CA 0.912 58.812 58.000 -0.165 0.000 1.228 353 F CB -1.590 36.990 39.000 -0.700 0.000 0.984 353 F HN 0.468 nan 8.300 nan 0.000 0.477 354 Y N -0.572 119.859 120.300 0.218 0.000 2.128 354 Y HA -0.329 4.155 4.550 -0.110 0.000 0.284 354 Y C 2.430 178.369 175.900 0.065 0.000 1.154 354 Y CA 1.822 60.000 58.100 0.131 0.000 1.149 354 Y CB -0.839 37.635 38.460 0.024 0.000 0.976 354 Y HN -0.003 nan 8.280 nan 0.000 0.505 355 Y N -0.467 119.967 120.300 0.223 0.000 2.352 355 Y HA -0.183 4.302 4.550 -0.108 0.000 0.292 355 Y C 2.289 178.175 175.900 -0.024 0.000 1.136 355 Y CA 1.146 59.316 58.100 0.116 0.000 1.227 355 Y CB -0.706 37.910 38.460 0.260 0.000 0.991 355 Y HN 0.230 nan 8.280 nan 0.000 0.545 356 M N -1.220 118.434 119.600 0.089 0.000 2.619 356 M HA 0.106 4.521 4.480 -0.109 0.000 0.251 356 M C 1.545 177.740 176.300 -0.175 0.000 1.106 356 M CA 1.194 56.487 55.300 -0.012 0.000 1.086 356 M CB -0.112 32.537 32.600 0.081 0.000 1.465 356 M HN 0.400 nan 8.290 nan 0.000 0.506 357 G N 1.532 110.248 108.800 -0.140 0.000 2.132 357 G HA2 -0.225 3.670 3.960 -0.109 0.000 0.234 357 G HA3 -0.225 3.670 3.960 -0.109 0.000 0.234 357 G C 0.033 174.930 174.900 -0.005 0.000 0.989 357 G CA -0.480 44.501 45.100 -0.199 0.000 0.676 357 G HN 0.450 nan 8.290 nan 0.000 0.522 358 I N 2.119 122.739 120.570 0.084 0.000 2.396 358 I HA 0.228 4.333 4.170 -0.109 0.000 0.289 358 I C -1.617 174.610 176.117 0.184 0.000 1.056 358 I CA -2.009 59.356 61.300 0.108 0.000 1.365 358 I CB 0.969 38.989 38.000 0.034 0.000 1.407 358 I HN -0.095 nan 8.210 nan 0.000 0.509 359 P HA -0.006 nan 4.420 nan 0.000 0.269 359 P C 0.077 177.449 177.300 0.120 0.000 1.215 359 P CA -0.005 63.181 63.100 0.144 0.000 0.780 359 P CB 0.369 32.282 31.700 0.354 0.000 0.898 360 Y N 1.118 121.327 120.300 -0.150 0.000 2.193 360 Y HA -0.244 4.240 4.550 -0.110 0.000 0.285 360 Y C 2.184 177.849 175.900 -0.392 0.000 1.166 360 Y CA 1.851 59.536 58.100 -0.690 0.000 1.181 360 Y CB -1.129 37.052 38.460 -0.465 0.000 0.976 360 Y HN 0.496 nan 8.280 nan 0.000 0.520 361 E N -1.304 118.897 120.200 0.002 0.000 2.472 361 E HA -0.197 4.088 4.350 -0.109 0.000 0.200 361 E C 0.730 177.115 176.600 -0.358 0.000 1.046 361 E CA 1.057 57.350 56.400 -0.179 0.000 0.871 361 E CB -0.554 28.943 29.700 -0.338 0.000 0.806 361 E HN 0.567 nan 8.360 nan 0.000 0.533 362 Y N -1.017 119.341 120.300 0.097 0.000 2.462 362 Y HA 0.156 4.642 4.550 -0.107 0.000 0.261 362 Y C 1.217 177.220 175.900 0.172 0.000 1.146 362 Y CA -0.306 57.859 58.100 0.108 0.000 1.283 362 Y CB 0.185 38.684 38.460 0.065 0.000 1.090 362 Y HN -0.018 nan 8.280 nan 0.000 0.526 363 F N 0.212 120.188 119.950 0.042 0.000 2.095 363 F HA -0.227 4.233 4.527 -0.111 0.000 0.298 363 F C 2.341 178.173 175.800 0.054 0.000 1.104 363 F CA 1.600 59.624 58.000 0.040 0.000 1.232 363 F CB -1.326 37.801 39.000 0.211 0.000 0.987 363 F HN -0.066 nan 8.300 nan 0.000 0.475 364 T N 0.478 115.189 114.554 0.261 0.000 2.777 364 T HA -0.076 4.209 4.350 -0.109 0.000 0.266 364 T C -0.504 174.303 174.700 0.178 0.000 1.040 364 T CA 1.243 63.455 62.100 0.186 0.000 1.141 364 T CB -1.202 67.723 68.868 0.095 0.000 0.868 364 T HN 0.066 nan 8.240 nan 0.000 0.444 365 P HA -0.013 nan 4.420 nan 0.000 0.216 365 P C 1.353 178.662 177.300 0.016 0.000 1.150 365 P CA 0.989 64.136 63.100 0.078 0.000 0.843 365 P CB -0.179 31.571 31.700 0.083 0.000 0.787 366 I N -2.559 117.977 120.570 -0.057 0.000 2.394 366 I HA -0.213 3.892 4.170 -0.109 0.000 0.251 366 I C 2.174 178.266 176.117 -0.043 0.000 1.136 366 I CA 1.023 62.169 61.300 -0.256 0.000 1.425 366 I CB -0.508 37.133 38.000 -0.597 0.000 1.079 366 I HN -0.114 nan 8.210 nan 0.000 0.425 367 F N 2.020 121.971 119.950 0.002 0.000 2.134 367 F HA -0.249 4.208 4.527 -0.117 0.000 0.299 367 F C 2.491 178.256 175.800 -0.058 0.000 1.097 367 F CA 1.490 59.547 58.000 0.096 0.000 1.264 367 F CB -0.247 38.819 39.000 0.109 0.000 1.001 367 F HN 0.006 nan 8.300 nan 0.000 0.479 368 A N 0.531 123.385 122.820 0.057 0.000 1.940 368 A HA -0.234 4.021 4.320 -0.109 0.000 0.219 368 A C 2.259 179.679 177.584 -0.272 0.000 1.176 368 A CA 2.020 53.997 52.037 -0.100 0.000 0.631 368 A CB -0.860 18.257 19.000 0.196 0.000 0.814 368 A HN 0.538 nan 8.150 nan 0.000 0.446 369 M N -0.878 118.598 119.600 -0.207 0.000 2.149 369 M HA -0.149 4.266 4.480 -0.109 0.000 0.261 369 M C 2.526 178.645 176.300 -0.301 0.000 1.064 369 M CA 1.803 56.961 55.300 -0.237 0.000 1.102 369 M CB -0.253 32.136 32.600 -0.351 0.000 1.369 369 M HN 0.540 nan 8.290 nan 0.000 0.408 370 S N -0.031 115.446 115.700 -0.373 0.000 2.335 370 S HA -0.117 4.288 4.470 -0.109 0.000 0.217 370 S C 1.963 176.318 174.600 -0.409 0.000 1.032 370 S CA 1.196 59.160 58.200 -0.393 0.000 0.985 370 S CB -0.097 62.898 63.200 -0.342 0.000 0.896 370 S HN 0.309 nan 8.310 nan 0.000 0.445 371 R N 1.112 121.134 120.500 -0.798 0.000 2.280 371 R HA 0.144 4.419 4.340 -0.109 0.000 0.207 371 R C 1.971 177.595 176.300 -1.126 0.000 1.043 371 R CA 1.040 56.519 56.100 -1.035 0.000 1.006 371 R CB -1.271 28.124 30.300 -1.507 0.000 0.885 371 R HN 0.359 nan 8.270 nan 0.000 0.467 372 V N -0.458 118.957 119.914 -0.832 0.000 2.380 372 V HA -0.203 3.851 4.120 -0.109 0.000 0.251 372 V C 1.912 177.900 176.094 -0.176 0.000 1.063 372 V CA 2.132 64.203 62.300 -0.382 0.000 1.055 372 V CB -0.331 31.445 31.823 -0.079 0.000 0.657 372 V HN 0.293 nan 8.190 nan 0.000 0.455 373 V N 0.692 120.505 119.914 -0.169 0.000 2.427 373 V HA -0.081 3.974 4.120 -0.109 0.000 0.248 373 V C 2.480 178.475 176.094 -0.166 0.000 1.051 373 V CA 2.451 64.664 62.300 -0.145 0.000 1.048 373 V CB -0.810 30.913 31.823 -0.166 0.000 0.666 373 V HN 0.635 nan 8.190 nan 0.000 0.456 374 G N -1.060 107.618 108.800 -0.202 0.000 2.421 374 G HA2 -0.240 3.655 3.960 -0.109 0.000 0.216 374 G HA3 -0.240 3.655 3.960 -0.109 0.000 0.216 374 G C 1.329 176.323 174.900 0.156 0.000 1.171 374 G CA 0.927 45.986 45.100 -0.069 0.000 0.775 374 G HN 0.570 nan 8.290 nan 0.000 0.543 375 W N 1.095 122.405 121.300 0.017 0.000 2.317 375 W HA -0.163 4.474 4.660 -0.038 0.000 0.318 375 W C 2.882 179.327 176.519 -0.124 0.000 1.227 375 W CA 1.950 59.278 57.345 -0.029 0.000 1.269 375 W CB -1.459 27.961 29.460 -0.066 0.000 1.155 375 W HN 0.221 nan 8.180 nan 0.000 0.484 376 V N -0.590 119.363 119.914 0.066 0.000 2.427 376 V HA -0.087 3.967 4.120 -0.109 0.000 0.248 376 V C 2.269 178.229 176.094 -0.224 0.000 1.051 376 V CA 2.246 64.461 62.300 -0.142 0.000 1.048 376 V CB -1.707 30.007 31.823 -0.182 0.000 0.666 376 V HN 0.032 nan 8.190 nan 0.000 0.456 377 A N -0.485 122.223 122.820 -0.187 0.000 1.933 377 A HA -0.218 4.037 4.320 -0.109 0.000 0.218 377 A C 2.192 179.651 177.584 -0.208 0.000 1.175 377 A CA 1.911 53.807 52.037 -0.235 0.000 0.628 377 A CB -1.048 17.806 19.000 -0.244 0.000 0.814 377 A HN 0.744 nan 8.150 nan 0.000 0.444 378 H N -0.710 118.292 119.070 -0.114 0.000 2.353 378 H HA -0.089 4.403 4.556 -0.107 0.000 0.300 378 H C 2.347 177.494 175.328 -0.301 0.000 1.090 378 H CA 1.835 57.821 56.048 -0.105 0.000 1.327 378 H CB -0.302 29.448 29.762 -0.021 0.000 1.383 378 H HN 0.298 nan 8.280 nan 0.000 0.508 379 V N 1.445 121.166 119.914 -0.323 0.000 2.261 379 V HA -0.252 3.802 4.120 -0.109 0.000 0.246 379 V C 2.871 178.622 176.094 -0.572 0.000 1.047 379 V CA 1.448 63.391 62.300 -0.595 0.000 1.015 379 V CB -0.692 30.677 31.823 -0.756 0.000 0.642 379 V HN 0.263 nan 8.190 nan 0.000 0.446 380 L N -0.168 120.804 121.223 -0.418 0.000 2.079 380 L HA -0.237 4.038 4.340 -0.109 0.000 0.210 380 L C 2.598 179.499 176.870 0.051 0.000 1.081 380 L CA 2.111 56.845 54.840 -0.176 0.000 0.752 380 L CB -0.629 41.262 42.059 -0.281 0.000 0.896 380 L HN 0.463 nan 8.230 nan 0.000 0.433 381 E N -0.325 119.885 120.200 0.015 0.000 2.077 381 E HA -0.286 3.998 4.350 -0.109 0.000 0.193 381 E C 2.241 178.959 176.600 0.196 0.000 0.989 381 E CA 1.321 57.786 56.400 0.110 0.000 0.800 381 E CB -0.186 29.559 29.700 0.074 0.000 0.746 381 E HN 0.410 nan 8.360 nan 0.000 0.452 382 Y N -0.177 120.165 120.300 0.071 0.000 2.224 382 Y HA -0.217 4.273 4.550 -0.101 0.000 0.289 382 Y C 1.641 177.684 175.900 0.239 0.000 1.146 382 Y CA 1.527 59.724 58.100 0.162 0.000 1.182 382 Y CB -0.302 38.253 38.460 0.157 0.000 0.983 382 Y HN 0.237 nan 8.280 nan 0.000 0.524 383 W N 1.185 122.502 121.300 0.027 0.000 2.468 383 W HA -0.108 4.483 4.660 -0.115 0.000 0.262 383 W C 1.918 178.414 176.519 -0.038 0.000 1.241 383 W CA 1.125 58.404 57.345 -0.110 0.000 1.232 383 W CB -0.819 28.501 29.460 -0.235 0.000 1.124 383 W HN 0.322 nan 8.180 nan 0.000 0.597 384 E N -0.544 119.802 120.200 0.244 0.000 2.204 384 E HA -0.118 4.167 4.350 -0.109 0.000 0.194 384 E C 0.386 177.025 176.600 0.065 0.000 0.989 384 E CA 0.787 57.297 56.400 0.182 0.000 0.824 384 E CB -0.121 29.670 29.700 0.152 0.000 0.756 384 E HN 0.139 nan 8.360 nan 0.000 0.477 385 N N 1.180 119.855 118.700 -0.041 0.000 2.673 385 N HA 0.068 4.742 4.740 -0.109 0.000 0.265 385 N C -1.347 173.965 175.510 -0.330 0.000 1.709 385 N CA -0.217 52.755 53.050 -0.129 0.000 0.792 385 N CB 0.518 38.944 38.487 -0.102 0.000 1.286 385 N HN -0.007 nan 8.380 nan 0.000 0.506 386 N N 1.362 119.901 118.700 -0.268 0.000 2.492 386 N HA 0.168 4.843 4.740 -0.109 0.000 0.260 386 N C -0.335 175.012 175.510 -0.271 0.000 1.215 386 N CA 0.293 53.134 53.050 -0.349 0.000 0.923 386 N CB 0.636 39.068 38.487 -0.092 0.000 1.092 386 N HN 0.206 nan 8.380 nan 0.000 0.448 387 R N 3.616 123.973 120.500 -0.239 0.000 2.510 387 R HA 0.389 4.664 4.340 -0.109 0.000 0.287 387 R C -1.240 175.023 176.300 -0.062 0.000 1.084 387 R CA -0.519 55.510 56.100 -0.119 0.000 0.934 387 R CB 0.333 30.543 30.300 -0.150 0.000 1.201 387 R HN 0.710 nan 8.270 nan 0.000 0.431 388 I N 4.956 125.517 120.570 -0.016 0.000 2.710 388 I HA 0.132 4.236 4.170 -0.109 0.000 0.286 388 I C -0.557 175.533 176.117 -0.044 0.000 1.181 388 I CA 0.091 61.414 61.300 0.039 0.000 1.430 388 I CB 0.290 38.326 38.000 0.059 0.000 1.367 388 I HN 0.586 nan 8.210 nan 0.000 0.577 389 F N 7.401 127.416 119.950 0.108 0.000 2.495 389 F HA 0.264 4.732 4.527 -0.099 0.000 0.365 389 F C 0.868 176.698 175.800 0.049 0.000 1.090 389 F CA 0.174 58.221 58.000 0.077 0.000 1.235 389 F CB 0.374 39.389 39.000 0.025 0.000 1.119 389 F HN 0.373 nan 8.300 nan 0.000 0.562 390 R N 3.211 123.825 120.500 0.190 0.000 2.674 390 R HA 0.246 4.521 4.340 -0.109 0.000 0.270 390 R C -2.224 174.148 176.300 0.120 0.000 1.492 390 R CA -1.299 54.874 56.100 0.121 0.000 1.624 390 R CB 0.212 30.553 30.300 0.069 0.000 1.307 390 R HN 0.450 nan 8.270 nan 0.000 0.683 391 P HA 0.294 nan 4.420 nan 0.000 0.277 391 P C -0.444 176.906 177.300 0.083 0.000 1.276 391 P CA -0.454 62.717 63.100 0.119 0.000 0.788 391 P CB 1.278 33.052 31.700 0.124 0.000 1.114 392 R N -1.545 119.000 120.500 0.075 0.000 2.855 392 R HA 0.774 5.048 4.340 -0.109 0.000 0.266 392 R C -1.037 175.302 176.300 0.064 0.000 1.034 392 R CA -0.889 55.249 56.100 0.064 0.000 0.944 392 R CB 2.287 32.622 30.300 0.059 0.000 1.219 392 R HN 0.680 nan 8.270 nan 0.000 0.474 393 A N 0.255 123.115 122.820 0.067 0.000 2.423 393 A HA 0.489 4.744 4.320 -0.109 0.000 0.304 393 A C -1.138 176.496 177.584 0.083 0.000 1.104 393 A CA -0.558 51.520 52.037 0.070 0.000 0.757 393 A CB 1.569 20.614 19.000 0.074 0.000 1.313 393 A HN 0.752 nan 8.150 nan 0.000 0.423 394 c N 1.687 120.330 118.600 0.072 0.000 2.281 394 c HA 0.554 5.059 4.570 -0.109 0.000 0.336 394 c C -0.350 173.803 174.090 0.105 0.000 1.217 394 c CA -0.518 55.858 56.329 0.079 0.000 1.730 394 c CB -1.636 40.897 42.510 0.038 0.000 2.338 394 c HN 0.707 nan 8.230 nan 0.000 0.521 395 Y N 7.294 127.602 120.300 0.013 0.000 2.436 395 Y HA 0.442 4.925 4.550 -0.111 0.000 0.336 395 Y C 0.708 176.594 175.900 -0.024 0.000 1.049 395 Y CA -0.432 57.667 58.100 -0.002 0.000 1.294 395 Y CB 0.558 39.029 38.460 0.018 0.000 1.179 395 Y HN 0.709 nan 8.280 nan 0.000 0.520 396 I N 3.253 123.492 120.570 -0.552 0.000 3.817 396 I HA 0.516 4.621 4.170 -0.109 0.000 0.325 396 I C 0.632 176.355 176.117 -0.656 0.000 1.550 396 I CA -0.533 60.494 61.300 -0.454 0.000 1.100 396 I CB 0.093 37.959 38.000 -0.224 0.000 1.216 396 I HN 0.560 nan 8.210 nan 0.000 0.481 397 G N 1.691 109.668 108.800 -1.372 0.000 2.557 397 G HA2 0.685 4.580 3.960 -0.109 0.000 0.292 397 G HA3 0.685 4.580 3.960 -0.109 0.000 0.292 397 G C -2.577 171.970 174.900 -0.587 0.000 1.237 397 G CA -1.077 43.470 45.100 -0.921 0.000 0.978 397 G HN 0.188 nan 8.290 nan 0.000 0.498 398 P HA 0.362 nan 4.420 nan 0.000 0.282 398 P C -1.151 176.075 177.300 -0.123 0.000 1.287 398 P CA -0.404 62.610 63.100 -0.144 0.000 0.792 398 P CB 1.158 32.829 31.700 -0.047 0.000 1.163 399 H N -1.792 117.359 119.070 0.136 0.000 2.768 399 H HA 0.264 4.755 4.556 -0.109 0.000 0.371 399 H C -0.482 174.888 175.328 0.069 0.000 1.151 399 H CA -0.456 55.661 56.048 0.115 0.000 1.165 399 H CB 0.958 30.778 29.762 0.097 0.000 1.722 399 H HN 0.349 nan 8.280 nan 0.000 0.543 400 D N 1.167 121.688 120.400 0.201 0.000 2.800 400 D HA -0.179 4.396 4.640 -0.109 0.000 0.232 400 D C -0.493 175.862 176.300 0.091 0.000 1.137 400 D CA 0.560 54.630 54.000 0.117 0.000 0.718 400 D CB -1.136 39.720 40.800 0.094 0.000 1.084 400 D HN 0.362 nan 8.370 nan 0.000 0.432 401 L N 0.201 121.478 121.223 0.090 0.000 2.461 401 L HA 0.033 4.307 4.340 -0.109 0.000 0.272 401 L C 1.209 178.125 176.870 0.076 0.000 1.197 401 L CA 0.224 55.105 54.840 0.068 0.000 0.836 401 L CB 0.378 42.472 42.059 0.058 0.000 1.105 401 L HN -0.121 nan 8.230 nan 0.000 0.477 402 Q N 2.301 122.139 119.800 0.064 0.000 2.278 402 Q HA 0.198 4.473 4.340 -0.109 0.000 0.257 402 Q C -0.767 175.294 176.000 0.102 0.000 0.928 402 Q CA -0.555 55.299 55.803 0.084 0.000 0.932 402 Q CB 1.351 30.127 28.738 0.063 0.000 1.221 402 Q HN 0.366 nan 8.270 nan 0.000 0.434 403 Y N 3.367 123.675 120.300 0.014 0.000 2.620 403 Y HA -0.005 4.480 4.550 -0.110 0.000 0.330 403 Y C -0.286 175.620 175.900 0.009 0.000 1.186 403 Y CA 0.315 58.422 58.100 0.011 0.000 1.467 403 Y CB 0.470 38.936 38.460 0.010 0.000 1.262 403 Y HN 0.429 nan 8.280 nan 0.000 0.550 404 I N 8.858 129.236 120.570 -0.319 0.000 2.404 404 I HA 0.287 4.392 4.170 -0.109 0.000 0.293 404 I C -2.227 173.720 176.117 -0.285 0.000 0.992 404 I CA -2.935 58.255 61.300 -0.184 0.000 1.149 404 I CB 1.183 39.093 38.000 -0.150 0.000 1.315 404 I HN 0.548 nan 8.210 nan 0.000 0.446 405 P HA -0.007 nan 4.420 nan 0.000 0.265 405 P C 1.000 178.271 177.300 -0.048 0.000 1.187 405 P CA -0.205 62.921 63.100 0.044 0.000 0.766 405 P CB 0.786 32.529 31.700 0.071 0.000 0.820 406 L N 3.849 125.064 121.223 -0.013 0.000 1.997 406 L HA -0.267 4.008 4.340 -0.109 0.000 0.216 406 L C 1.747 178.601 176.870 -0.026 0.000 1.074 406 L CA 2.166 56.986 54.840 -0.033 0.000 0.763 406 L CB -1.178 40.889 42.059 0.013 0.000 0.890 406 L HN 0.317 nan 8.230 nan 0.000 0.434 407 E N -0.562 119.635 120.200 -0.005 0.000 2.265 407 E HA -0.208 4.077 4.350 -0.109 0.000 0.196 407 E C 1.991 178.583 176.600 -0.012 0.000 0.996 407 E CA 1.171 57.569 56.400 -0.005 0.000 0.832 407 E CB -0.234 29.470 29.700 0.005 0.000 0.756 407 E HN 0.677 nan 8.360 nan 0.000 0.491 408 Q N -0.156 119.632 119.800 -0.020 0.000 2.319 408 Q HA 0.162 4.436 4.340 -0.109 0.000 0.202 408 Q C 0.341 176.320 176.000 -0.036 0.000 0.896 408 Q CA -0.071 55.718 55.803 -0.023 0.000 0.942 408 Q CB 0.532 29.259 28.738 -0.018 0.000 1.083 408 Q HN 0.123 nan 8.270 nan 0.000 0.510 409 R N 0.000 120.471 120.500 -0.048 0.000 2.786 409 R HA 0.000 4.275 4.340 -0.109 0.000 0.208 409 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 409 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535