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 3c98_1_A DATA FIRST_RESID 4 DATA SEQUENCE IGLKAVVGEK IMHDVIKKVK KKGEWKVLVV DQLSMRMLSS CCKMTDIMTE DATA SEQUENCE GITIVEDINK RREPLPSLEA VYLITPSEKS VHSLISDFKD PPTAKYRAAH DATA SEQUENCE VFFTDSCPDA LFNELVKSRA AKVIKTLTEI NIAFLPYESQ VYSLDSADSF DATA SEQUENCE QSFYSPHKAQ MKNPILERLA EQIATLCATL KEYPAVRYRG EYKDNALLAQ DATA SEQUENCE LIQDKLDAYK ADDPTMGEGP DKARSQLLIL DRGFDPSSPV LHELTFQAMS DATA SEQUENCE YDLLPIENDV YKYETSGIGE ARVKEVLLDE DDDLWIALRH KHIAEVSQEV DATA SEQUENCE TRSLKDFSSS KRMXXXXXXX MRDLSQMLKK MPQYQKELSK YSTHLHLAED DATA SEQUENCE CMKHYQGTVD KLCRVEQDLA MGTDAEGEKI KDPMRAIVPI LLDANVSTYD DATA SEQUENCE KIRIILLYIF LKNGITEENL NKLIQHAQIP PEDSEIITNM AHLGVPIVTD DATA SEQUENCE STLRRRSKPE RKERISEQTY QLSRWTPIIK DIMEDTIEDK LDTKHYPYIS DATA SEQUENCE TRXXXXXXXX XXXXXXXXXX XXXXXXXXRS GPRLIIFILG GVSLNEMRCA DATA SEQUENCE YEVTQANGKW EVLIGSTHIL TPQKLLDTLK KLNKTDEEI 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.150 176.117 0.054 0.000 1.063 4 I CA 0.000 61.325 61.300 0.041 0.000 1.566 4 I CB 0.000 38.017 38.000 0.029 0.000 1.214 5 G N 4.393 113.235 108.800 0.070 0.000 2.611 5 G HA2 0.310 4.270 3.960 0.001 0.000 0.273 5 G HA3 0.310 4.270 3.960 0.001 0.000 0.273 5 G C 0.777 175.739 174.900 0.103 0.000 1.305 5 G CA -0.552 44.604 45.100 0.092 0.000 1.010 5 G HN 0.608 nan 8.290 nan 0.000 0.509 6 L N -0.738 120.568 121.223 0.138 0.000 2.079 6 L HA -0.111 4.229 4.340 0.001 0.000 0.210 6 L C 3.025 179.989 176.870 0.157 0.000 1.081 6 L CA 1.360 56.310 54.840 0.184 0.000 0.752 6 L CB -0.314 41.909 42.059 0.273 0.000 0.896 6 L HN 0.561 nan 8.230 nan 0.000 0.433 7 K N 0.002 120.481 120.400 0.131 0.000 2.063 7 K HA -0.180 4.141 4.320 0.001 0.000 0.208 7 K C 2.228 178.867 176.600 0.065 0.000 1.048 7 K CA 1.472 57.814 56.287 0.092 0.000 0.928 7 K CB -0.234 32.314 32.500 0.080 0.000 0.713 7 K HN 0.307 nan 8.250 nan 0.000 0.442 8 A N 0.872 123.731 122.820 0.065 0.000 1.898 8 A HA -0.101 4.219 4.320 0.001 0.000 0.216 8 A C 2.359 179.970 177.584 0.045 0.000 1.181 8 A CA 1.231 53.297 52.037 0.048 0.000 0.620 8 A CB -0.574 18.453 19.000 0.045 0.000 0.819 8 A HN 0.062 nan 8.150 nan 0.000 0.442 9 V N -0.407 119.543 119.914 0.061 0.000 2.261 9 V HA -0.230 3.890 4.120 0.001 0.000 0.246 9 V C 2.566 178.691 176.094 0.051 0.000 1.047 9 V CA 2.133 64.470 62.300 0.061 0.000 1.015 9 V CB -0.692 31.185 31.823 0.089 0.000 0.642 9 V HN 0.365 nan 8.190 nan 0.000 0.446 10 V N 0.607 120.550 119.914 0.048 0.000 2.453 10 V HA -0.098 4.022 4.120 0.001 0.000 0.247 10 V C 2.568 178.654 176.094 -0.015 0.000 1.048 10 V CA 1.900 64.191 62.300 -0.014 0.000 1.049 10 V CB -1.175 30.582 31.823 -0.110 0.000 0.672 10 V HN 0.614 nan 8.190 nan 0.000 0.457 11 G N -0.324 108.479 108.800 0.005 0.000 2.421 11 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 11 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 11 G C 1.459 176.364 174.900 0.009 0.000 1.171 11 G CA 0.839 45.942 45.100 0.005 0.000 0.775 11 G HN 0.557 nan 8.290 nan 0.000 0.543 12 E N 0.050 120.260 120.200 0.017 0.000 2.072 12 E HA -0.097 4.254 4.350 0.001 0.000 0.191 12 E C 2.349 178.974 176.600 0.041 0.000 0.985 12 E CA 1.068 57.482 56.400 0.023 0.000 0.801 12 E CB -0.087 29.618 29.700 0.009 0.000 0.750 12 E HN 0.456 nan 8.360 nan 0.000 0.452 13 K N 0.974 121.394 120.400 0.033 0.000 2.097 13 K HA -0.120 4.200 4.320 0.001 0.000 0.205 13 K C 1.999 178.626 176.600 0.045 0.000 1.050 13 K CA 0.976 57.295 56.287 0.054 0.000 0.938 13 K CB 0.026 32.552 32.500 0.044 0.000 0.718 13 K HN 0.068 nan 8.250 nan 0.000 0.442 14 I N 0.617 121.187 120.570 0.000 0.000 2.286 14 I HA -0.239 3.931 4.170 0.001 0.000 0.245 14 I C 2.297 178.373 176.117 -0.068 0.000 1.104 14 I CA 0.633 61.904 61.300 -0.049 0.000 1.397 14 I CB -0.189 37.773 38.000 -0.063 0.000 1.072 14 I HN 0.212 nan 8.210 nan 0.000 0.417 15 M N -0.153 119.431 119.600 -0.027 0.000 2.117 15 M HA -0.240 4.240 4.480 0.001 0.000 0.262 15 M C 2.423 178.717 176.300 -0.010 0.000 1.065 15 M CA 1.853 57.138 55.300 -0.026 0.000 1.114 15 M CB -1.553 31.049 32.600 0.003 0.000 1.361 15 M HN 0.374 nan 8.290 nan 0.000 0.408 16 H N -0.180 118.861 119.070 -0.050 0.000 2.384 16 H HA -0.065 4.491 4.556 0.001 0.000 0.300 16 H C 0.762 176.070 175.328 -0.034 0.000 1.057 16 H CA 1.314 57.342 56.048 -0.034 0.000 1.370 16 H CB 0.341 30.095 29.762 -0.013 0.000 1.417 16 H HN 0.230 nan 8.280 nan 0.000 0.527 17 D N -0.207 120.212 120.400 0.032 0.000 2.348 17 D HA 0.013 4.653 4.640 0.001 0.000 0.211 17 D C 1.795 178.040 176.300 -0.092 0.000 0.998 17 D CA 0.317 54.331 54.000 0.023 0.000 0.873 17 D CB 0.857 41.738 40.800 0.136 0.000 0.925 17 D HN 0.232 nan 8.370 nan 0.000 0.524 18 V N 0.009 119.757 119.914 -0.276 0.000 3.134 18 V HA 0.022 4.143 4.120 0.001 0.000 0.222 18 V C 2.056 177.862 176.094 -0.480 0.000 1.247 18 V CA -0.096 61.794 62.300 -0.684 0.000 1.281 18 V CB 0.347 31.692 31.823 -0.796 0.000 1.169 18 V HN -0.040 nan 8.190 nan 0.000 0.512 19 I N 0.882 121.266 120.570 -0.310 0.000 2.133 19 I HA -0.149 4.021 4.170 0.001 0.000 0.238 19 I C 2.333 178.338 176.117 -0.187 0.000 1.074 19 I CA 1.818 62.984 61.300 -0.223 0.000 1.342 19 I CB -1.191 36.719 38.000 -0.150 0.000 1.053 19 I HN 0.331 nan 8.210 nan 0.000 0.404 20 K N 0.577 120.878 120.400 -0.165 0.000 2.283 20 K HA -0.177 4.143 4.320 0.001 0.000 0.202 20 K C 2.080 178.577 176.600 -0.171 0.000 1.048 20 K CA 0.837 57.032 56.287 -0.153 0.000 0.948 20 K CB -0.057 32.363 32.500 -0.134 0.000 0.742 20 K HN 0.232 nan 8.250 nan 0.000 0.458 21 K N 1.238 121.526 120.400 -0.186 0.000 2.097 21 K HA -0.095 4.225 4.320 0.001 0.000 0.205 21 K C 1.674 178.214 176.600 -0.100 0.000 1.050 21 K CA 1.315 57.522 56.287 -0.133 0.000 0.938 21 K CB 0.269 32.730 32.500 -0.065 0.000 0.718 21 K HN 0.113 nan 8.250 nan 0.000 0.442 22 V N -1.307 118.520 119.914 -0.145 0.000 3.647 22 V HA 0.199 4.319 4.120 0.001 0.000 0.279 22 V C 0.548 176.519 176.094 -0.206 0.000 1.314 22 V CA -0.290 61.878 62.300 -0.220 0.000 1.125 22 V CB -0.374 31.237 31.823 -0.354 0.000 0.907 22 V HN 0.063 nan 8.190 nan 0.000 0.434 23 K N 2.180 122.478 120.400 -0.170 0.000 2.326 23 K HA 0.347 4.667 4.320 0.001 0.000 0.275 23 K C -0.561 175.950 176.600 -0.148 0.000 1.018 23 K CA -0.013 56.170 56.287 -0.172 0.000 0.962 23 K CB 0.541 32.937 32.500 -0.174 0.000 0.953 23 K HN 0.476 nan 8.250 nan 0.000 0.475 24 K N 3.398 123.701 120.400 -0.161 0.000 2.513 24 K HA 0.199 4.519 4.320 0.001 0.000 0.251 24 K C -1.099 175.404 176.600 -0.161 0.000 0.939 24 K CA -0.816 55.395 56.287 -0.127 0.000 0.793 24 K CB 2.076 34.527 32.500 -0.082 0.000 1.241 24 K HN 0.438 nan 8.250 nan 0.000 0.431 25 K N 0.506 120.827 120.400 -0.132 0.000 2.530 25 K HA -0.079 4.241 4.320 0.001 0.000 0.280 25 K C 0.944 177.463 176.600 -0.135 0.000 1.004 25 K CA 1.538 57.741 56.287 -0.139 0.000 1.071 25 K CB 0.145 32.593 32.500 -0.087 0.000 0.876 25 K HN 0.947 nan 8.250 nan 0.000 0.487 26 G N 2.411 111.107 108.800 -0.174 0.000 2.155 26 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 26 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 26 G C -0.302 174.533 174.900 -0.109 0.000 0.983 26 G CA 0.308 45.344 45.100 -0.107 0.000 0.676 26 G HN 0.655 nan 8.290 nan 0.000 0.528 27 E N -1.166 118.893 120.200 -0.235 0.000 2.234 27 E HA 0.521 4.872 4.350 0.001 0.000 0.266 27 E C -0.842 175.583 176.600 -0.291 0.000 0.877 27 E CA -0.888 55.426 56.400 -0.142 0.000 0.758 27 E CB 1.241 30.900 29.700 -0.069 0.000 1.170 27 E HN 0.285 nan 8.360 nan 0.000 0.415 28 W N 2.003 123.298 121.300 -0.008 0.000 2.627 28 W HA 0.444 5.104 4.660 0.001 0.000 0.339 28 W C 0.159 176.665 176.519 -0.022 0.000 1.058 28 W CA -0.553 56.780 57.345 -0.019 0.000 1.223 28 W CB 1.343 30.794 29.460 -0.016 0.000 1.389 28 W HN 0.150 nan 8.180 nan 0.000 0.541 29 K N 0.890 121.402 120.400 0.188 0.000 2.340 29 K HA 0.662 4.982 4.320 0.001 0.000 0.244 29 K C -1.150 175.463 176.600 0.022 0.000 0.973 29 K CA -1.110 55.217 56.287 0.067 0.000 0.828 29 K CB 2.348 34.845 32.500 -0.005 0.000 1.226 29 K HN 0.130 nan 8.250 nan 0.000 0.437 30 V N 2.608 122.470 119.914 -0.087 0.000 2.465 30 V HA 0.213 4.333 4.120 0.001 0.000 0.279 30 V C -0.526 175.424 176.094 -0.241 0.000 1.045 30 V CA -0.718 61.477 62.300 -0.175 0.000 0.938 30 V CB 1.108 32.731 31.823 -0.333 0.000 0.986 30 V HN 0.476 nan 8.190 nan 0.000 0.467 31 L N 6.699 127.815 121.223 -0.177 0.000 2.272 31 L HA 0.612 4.952 4.340 0.001 0.000 0.289 31 L C -0.413 176.334 176.870 -0.205 0.000 1.032 31 L CA 0.254 54.985 54.840 -0.183 0.000 0.810 31 L CB 1.524 43.520 42.059 -0.106 0.000 1.205 31 L HN 0.441 nan 8.230 nan 0.000 0.422 32 V N 6.158 125.902 119.914 -0.284 0.000 2.448 32 V HA 0.707 4.828 4.120 0.001 0.000 0.295 32 V C -0.258 175.800 176.094 -0.059 0.000 1.025 32 V CA -0.433 61.736 62.300 -0.218 0.000 0.859 32 V CB 1.702 33.263 31.823 -0.437 0.000 0.988 32 V HN 0.682 nan 8.190 nan 0.000 0.431 33 V N 1.401 121.322 119.914 0.011 0.000 3.141 33 V HA 0.936 5.056 4.120 0.001 0.000 0.312 33 V C -1.178 174.963 176.094 0.080 0.000 1.157 33 V CA -0.818 61.512 62.300 0.050 0.000 1.041 33 V CB 2.420 34.259 31.823 0.026 0.000 1.071 33 V HN 0.817 nan 8.190 nan 0.000 0.441 34 D N 0.109 120.563 120.400 0.089 0.000 2.497 34 D HA 0.403 5.043 4.640 0.001 0.000 0.243 34 D C 0.784 177.131 176.300 0.078 0.000 1.039 34 D CA -0.680 53.375 54.000 0.091 0.000 1.052 34 D CB 1.582 42.448 40.800 0.110 0.000 1.344 34 D HN 0.500 nan 8.370 nan 0.000 0.553 35 Q N -0.476 119.369 119.800 0.075 0.000 2.028 35 Q HA -0.221 4.120 4.340 0.001 0.000 0.213 35 Q C 1.760 177.805 176.000 0.075 0.000 1.017 35 Q CA 2.198 58.042 55.803 0.069 0.000 0.875 35 Q CB -0.765 28.012 28.738 0.066 0.000 0.962 35 Q HN 0.576 nan 8.270 nan 0.000 0.413 36 L N -0.042 121.233 121.223 0.087 0.000 1.976 36 L HA -0.160 4.181 4.340 0.001 0.000 0.209 36 L C 2.287 179.208 176.870 0.084 0.000 1.071 36 L CA 2.779 57.677 54.840 0.096 0.000 0.746 36 L CB -1.366 40.761 42.059 0.113 0.000 0.890 36 L HN 0.485 nan 8.230 nan 0.000 0.432 37 S N -1.034 114.716 115.700 0.083 0.000 2.399 37 S HA -0.251 4.220 4.470 0.001 0.000 0.231 37 S C 2.088 176.714 174.600 0.044 0.000 1.022 37 S CA 1.362 59.600 58.200 0.064 0.000 0.983 37 S CB -0.875 62.371 63.200 0.076 0.000 0.803 37 S HN 0.552 nan 8.310 nan 0.000 0.480 38 M N 2.215 121.845 119.600 0.049 0.000 2.065 38 M HA -0.082 4.398 4.480 0.001 0.000 0.259 38 M C 2.244 178.568 176.300 0.040 0.000 1.069 38 M CA 1.693 57.016 55.300 0.038 0.000 1.110 38 M CB -0.738 31.887 32.600 0.042 0.000 1.328 38 M HN 0.351 nan 8.290 nan 0.000 0.405 39 R N -0.540 119.993 120.500 0.055 0.000 2.189 39 R HA -0.126 4.215 4.340 0.001 0.000 0.223 39 R C 2.216 178.556 176.300 0.065 0.000 1.092 39 R CA 1.450 57.590 56.100 0.068 0.000 0.989 39 R CB -0.474 29.876 30.300 0.084 0.000 0.876 39 R HN 0.537 nan 8.270 nan 0.000 0.457 40 M N 0.568 120.194 119.600 0.044 0.000 2.123 40 M HA -0.124 4.356 4.480 0.001 0.000 0.263 40 M C 2.046 178.342 176.300 -0.007 0.000 1.069 40 M CA 1.356 56.660 55.300 0.006 0.000 1.133 40 M CB -0.021 32.560 32.600 -0.032 0.000 1.356 40 M HN 0.128 nan 8.290 nan 0.000 0.415 41 L N 0.029 121.250 121.223 -0.003 0.000 2.012 41 L HA -0.180 4.161 4.340 0.001 0.000 0.210 41 L C 2.564 179.437 176.870 0.006 0.000 1.073 41 L CA 2.418 57.252 54.840 -0.009 0.000 0.748 41 L CB -1.041 41.011 42.059 -0.012 0.000 0.891 41 L HN 0.468 nan 8.230 nan 0.000 0.431 42 S N -1.726 113.986 115.700 0.021 0.000 2.419 42 S HA -0.156 4.315 4.470 0.001 0.000 0.233 42 S C 2.010 176.636 174.600 0.044 0.000 1.016 42 S CA 1.475 59.694 58.200 0.031 0.000 0.974 42 S CB -0.358 62.865 63.200 0.038 0.000 0.786 42 S HN 0.596 nan 8.310 nan 0.000 0.492 43 S N 0.146 115.880 115.700 0.057 0.000 2.515 43 S HA -0.016 4.454 4.470 0.001 0.000 0.231 43 S C 1.597 176.231 174.600 0.056 0.000 0.987 43 S CA 0.902 59.150 58.200 0.080 0.000 0.936 43 S CB -0.254 63.018 63.200 0.121 0.000 0.766 43 S HN 0.925 nan 8.310 nan 0.000 0.528 44 C N -2.196 117.123 119.300 0.032 0.000 3.785 44 C HA 0.616 5.076 4.460 0.001 0.000 0.312 44 C C 0.433 175.433 174.990 0.016 0.000 1.566 44 C CA -1.240 57.793 59.018 0.025 0.000 1.837 44 C CB -1.094 26.654 27.740 0.014 0.000 2.826 44 C HN 0.360 nan 8.230 nan 0.000 0.667 45 C N 1.475 120.782 119.300 0.012 0.000 2.898 45 C HA 0.787 5.248 4.460 0.001 0.000 0.304 45 C C -0.465 174.531 174.990 0.010 0.000 1.237 45 C CA -0.261 58.762 59.018 0.008 0.000 1.529 45 C CB 1.782 29.520 27.740 -0.003 0.000 2.021 45 C HN 0.467 nan 8.230 nan 0.000 0.474 46 K N 0.903 121.309 120.400 0.009 0.000 2.185 46 K HA 0.519 4.839 4.320 0.001 0.000 0.240 46 K C 1.073 177.677 176.600 0.007 0.000 0.983 46 K CA -0.770 55.522 56.287 0.009 0.000 0.873 46 K CB 0.442 32.949 32.500 0.010 0.000 1.118 46 K HN 0.437 nan 8.250 nan 0.000 0.441 47 M N 0.359 119.962 119.600 0.005 0.000 2.082 47 M HA -0.187 4.294 4.480 0.001 0.000 0.258 47 M C 1.435 177.743 176.300 0.014 0.000 1.069 47 M CA 1.998 57.301 55.300 0.005 0.000 1.102 47 M CB -1.282 31.317 32.600 -0.001 0.000 1.336 47 M HN 0.698 nan 8.290 nan 0.000 0.404 48 T N 0.822 115.385 114.554 0.014 0.000 2.685 48 T HA -0.191 4.159 4.350 0.001 0.000 0.268 48 T C 1.419 176.136 174.700 0.028 0.000 1.034 48 T CA 1.744 63.857 62.100 0.021 0.000 1.149 48 T CB -0.368 68.511 68.868 0.018 0.000 0.860 48 T HN 0.365 nan 8.240 nan 0.000 0.449 49 D N 1.062 121.474 120.400 0.020 0.000 2.117 49 D HA -0.026 4.614 4.640 0.001 0.000 0.198 49 D C 2.224 178.533 176.300 0.016 0.000 0.982 49 D CA 1.118 55.128 54.000 0.017 0.000 0.828 49 D CB -0.233 40.573 40.800 0.009 0.000 0.967 49 D HN 0.548 nan 8.370 nan 0.000 0.464 50 I N -2.333 118.248 120.570 0.017 0.000 2.584 50 I HA -0.003 4.167 4.170 0.001 0.000 0.255 50 I C 2.051 178.208 176.117 0.065 0.000 1.145 50 I CA 0.655 61.965 61.300 0.017 0.000 1.462 50 I CB -0.327 37.672 38.000 -0.000 0.000 1.102 50 I HN -0.205 nan 8.210 nan 0.000 0.433 51 M N 0.882 120.536 119.600 0.090 0.000 2.659 51 M HA 0.028 4.509 4.480 0.001 0.000 0.243 51 M C 1.125 177.568 176.300 0.239 0.000 1.111 51 M CA 0.790 56.197 55.300 0.179 0.000 1.070 51 M CB -0.213 32.442 32.600 0.092 0.000 1.525 51 M HN 0.192 nan 8.290 nan 0.000 0.517 52 T N -0.131 114.500 114.554 0.129 0.000 3.069 52 T HA 0.088 4.438 4.350 0.001 0.000 0.252 52 T C 0.863 175.577 174.700 0.024 0.000 1.053 52 T CA 0.580 62.737 62.100 0.095 0.000 0.964 52 T CB 0.213 69.114 68.868 0.055 0.000 1.005 52 T HN 0.222 nan 8.240 nan 0.000 0.532 53 E N 0.322 120.526 120.200 0.007 0.000 2.887 53 E HA 0.350 4.700 4.350 0.001 0.000 0.206 53 E C 1.071 177.593 176.600 -0.129 0.000 0.983 53 E CA -0.024 56.333 56.400 -0.072 0.000 1.141 53 E CB 0.834 30.500 29.700 -0.057 0.000 1.061 53 E HN 0.400 nan 8.360 nan 0.000 0.468 54 G N 0.989 109.683 108.800 -0.176 0.000 2.179 54 G HA2 -0.197 3.763 3.960 0.001 0.000 0.220 54 G HA3 -0.197 3.763 3.960 0.001 0.000 0.220 54 G C 0.203 175.131 174.900 0.048 0.000 0.990 54 G CA -0.368 44.548 45.100 -0.307 0.000 0.646 54 G HN 0.193 nan 8.290 nan 0.000 0.517 55 I N 1.331 122.008 120.570 0.179 0.000 2.353 55 I HA 0.498 4.669 4.170 0.001 0.000 0.293 55 I C 1.188 177.489 176.117 0.307 0.000 0.992 55 I CA 0.336 61.749 61.300 0.189 0.000 1.268 55 I CB 1.228 39.261 38.000 0.056 0.000 1.387 55 I HN 0.052 nan 8.210 nan 0.000 0.478 56 T N 6.154 120.837 114.554 0.214 0.000 3.010 56 T HA 0.418 4.768 4.350 0.001 0.000 0.257 56 T C 0.158 174.832 174.700 -0.043 0.000 1.020 56 T CA 0.150 62.259 62.100 0.015 0.000 0.938 56 T CB 0.251 69.037 68.868 -0.136 0.000 1.049 56 T HN 0.512 nan 8.240 nan 0.000 0.522 57 I N 0.771 121.334 120.570 -0.012 0.000 2.800 57 I HA 0.426 4.596 4.170 0.001 0.000 0.294 57 I C -2.035 174.064 176.117 -0.031 0.000 1.538 57 I CA -0.946 60.337 61.300 -0.028 0.000 1.010 57 I CB 2.114 40.098 38.000 -0.027 0.000 1.381 57 I HN -0.280 nan 8.210 nan 0.000 0.462 58 V N 5.872 125.770 119.914 -0.027 0.000 2.378 58 V HA 0.568 4.688 4.120 0.001 0.000 0.288 58 V C -0.471 175.612 176.094 -0.019 0.000 1.016 58 V CA -0.596 61.686 62.300 -0.030 0.000 0.840 58 V CB 1.353 33.163 31.823 -0.020 0.000 0.994 58 V HN 0.547 nan 8.190 nan 0.000 0.431 59 E N 2.302 122.487 120.200 -0.025 0.000 2.195 59 E HA 0.344 4.694 4.350 0.001 0.000 0.271 59 E C -1.131 175.480 176.600 0.018 0.000 0.923 59 E CA -0.678 55.725 56.400 0.006 0.000 0.790 59 E CB 2.696 32.414 29.700 0.029 0.000 1.155 59 E HN 0.656 nan 8.360 nan 0.000 0.402 60 D N 2.853 123.275 120.400 0.037 0.000 2.347 60 D HA 0.098 4.738 4.640 0.001 0.000 0.235 60 D C 1.043 177.389 176.300 0.076 0.000 1.149 60 D CA -0.253 53.777 54.000 0.050 0.000 0.850 60 D CB 0.602 41.427 40.800 0.043 0.000 1.061 60 D HN 0.494 nan 8.370 nan 0.000 0.487 61 I N 3.920 124.552 120.570 0.103 0.000 2.399 61 I HA -0.281 3.889 4.170 0.001 0.000 0.254 61 I C 1.134 177.320 176.117 0.115 0.000 1.146 61 I CA 0.871 62.259 61.300 0.148 0.000 1.412 61 I CB 0.193 38.315 38.000 0.202 0.000 1.076 61 I HN 0.317 nan 8.210 nan 0.000 0.432 62 N N 0.911 119.665 118.700 0.090 0.000 2.398 62 N HA 0.028 4.768 4.740 0.001 0.000 0.188 62 N C 0.052 175.595 175.510 0.055 0.000 1.122 62 N CA 0.485 53.579 53.050 0.073 0.000 0.866 62 N CB 0.185 38.712 38.487 0.067 0.000 0.970 62 N HN 0.415 nan 8.380 nan 0.000 0.462 63 K N 0.604 121.035 120.400 0.052 0.000 2.139 63 K HA 0.346 4.666 4.320 0.001 0.000 0.243 63 K C 0.128 176.747 176.600 0.031 0.000 0.983 63 K CA -0.660 55.649 56.287 0.036 0.000 0.890 63 K CB 1.648 34.166 32.500 0.031 0.000 1.090 63 K HN -0.154 nan 8.250 nan 0.000 0.445 64 R N 2.015 122.526 120.500 0.017 0.000 2.351 64 R HA 0.101 4.441 4.340 0.001 0.000 0.318 64 R C -0.103 176.198 176.300 0.002 0.000 1.055 64 R CA 0.280 56.383 56.100 0.004 0.000 0.968 64 R CB 0.415 30.712 30.300 -0.004 0.000 0.974 64 R HN 0.329 nan 8.270 nan 0.000 0.439 65 R N 1.329 121.825 120.500 -0.005 0.000 2.732 65 R HA 0.144 4.484 4.340 0.001 0.000 0.278 65 R C -0.397 175.879 176.300 -0.039 0.000 0.976 65 R CA -0.785 55.314 56.100 -0.001 0.000 0.963 65 R CB 1.660 31.985 30.300 0.042 0.000 1.150 65 R HN 0.535 nan 8.270 nan 0.000 0.478 66 E N 3.133 123.319 120.200 -0.023 0.000 2.290 66 E HA 0.139 4.490 4.350 0.001 0.000 0.277 66 E C -2.092 174.457 176.600 -0.086 0.000 1.035 66 E CA -1.894 54.480 56.400 -0.042 0.000 0.873 66 E CB 0.748 30.439 29.700 -0.015 0.000 1.029 66 E HN 0.181 nan 8.360 nan 0.000 0.419 67 P HA 0.012 nan 4.420 nan 0.000 0.266 67 P C -0.855 176.385 177.300 -0.100 0.000 1.215 67 P CA 0.476 63.460 63.100 -0.192 0.000 0.763 67 P CB 0.258 31.869 31.700 -0.148 0.000 0.806 68 L N 6.536 127.709 121.223 -0.084 0.000 2.784 68 L HA 0.257 4.597 4.340 0.001 0.000 0.241 68 L C -1.307 175.634 176.870 0.118 0.000 1.352 68 L CA -1.400 53.483 54.840 0.072 0.000 0.911 68 L CB 1.249 43.426 42.059 0.196 0.000 1.227 68 L HN 0.259 nan 8.230 nan 0.000 0.501 69 P HA -0.199 nan 4.420 nan 0.000 0.219 69 P C 1.529 178.902 177.300 0.121 0.000 1.146 69 P CA 1.083 64.229 63.100 0.077 0.000 0.808 69 P CB 0.459 32.179 31.700 0.034 0.000 0.779 70 S N -1.331 114.431 115.700 0.104 0.000 2.481 70 S HA 0.019 4.489 4.470 0.001 0.000 0.231 70 S C 0.879 175.554 174.600 0.125 0.000 0.996 70 S CA 0.173 58.433 58.200 0.099 0.000 0.942 70 S CB -0.582 62.664 63.200 0.077 0.000 0.768 70 S HN 0.002 nan 8.310 nan 0.000 0.520 71 L N 1.513 122.834 121.223 0.163 0.000 2.342 71 L HA 0.560 4.900 4.340 0.001 0.000 0.271 71 L C -0.087 176.896 176.870 0.188 0.000 1.008 71 L CA -0.882 54.056 54.840 0.162 0.000 0.818 71 L CB 1.731 43.879 42.059 0.148 0.000 1.296 71 L HN 0.073 nan 8.230 nan 0.000 0.427 72 E N 0.848 121.136 120.200 0.146 0.000 2.349 72 E HA 0.587 4.938 4.350 0.001 0.000 0.265 72 E C -0.640 175.984 176.600 0.040 0.000 1.064 72 E CA -0.459 56.033 56.400 0.154 0.000 0.886 72 E CB 1.637 31.454 29.700 0.195 0.000 1.036 72 E HN 0.641 nan 8.360 nan 0.000 0.413 73 A N 1.669 124.487 122.820 -0.003 0.000 2.374 73 A HA 0.574 4.894 4.320 0.001 0.000 0.317 73 A C -1.049 176.484 177.584 -0.086 0.000 1.094 73 A CA -0.680 51.183 52.037 -0.290 0.000 0.765 73 A CB 1.363 19.818 19.000 -0.908 0.000 1.268 73 A HN 0.344 nan 8.150 nan 0.000 0.438 74 V N 1.712 121.514 119.914 -0.188 0.000 2.417 74 V HA 0.321 4.442 4.120 0.001 0.000 0.291 74 V C -1.350 174.663 176.094 -0.135 0.000 1.024 74 V CA -0.283 62.016 62.300 -0.002 0.000 0.861 74 V CB 0.817 32.626 31.823 -0.023 0.000 0.985 74 V HN 0.741 nan 8.190 nan 0.000 0.436 75 Y N 4.970 125.342 120.300 0.119 0.000 2.434 75 Y HA 0.520 5.070 4.550 0.001 0.000 0.341 75 Y C -0.066 175.875 175.900 0.069 0.000 0.965 75 Y CA -0.515 57.615 58.100 0.050 0.000 1.205 75 Y CB 1.504 39.960 38.460 -0.007 0.000 1.121 75 Y HN 0.528 nan 8.280 nan 0.000 0.507 76 L N 7.534 128.840 121.223 0.139 0.000 2.321 76 L HA 0.572 4.912 4.340 0.001 0.000 0.272 76 L C -0.620 176.315 176.870 0.108 0.000 1.050 76 L CA -0.404 54.502 54.840 0.109 0.000 0.893 76 L CB -0.426 41.646 42.059 0.022 0.000 1.272 76 L HN 0.528 nan 8.230 nan 0.000 0.435 77 I N 0.168 120.802 120.570 0.107 0.000 2.969 77 I HA 0.660 4.831 4.170 0.001 0.000 0.307 77 I C 0.054 176.310 176.117 0.232 0.000 1.149 77 I CA -0.733 60.652 61.300 0.142 0.000 1.008 77 I CB 2.195 40.278 38.000 0.138 0.000 1.232 77 I HN 0.424 nan 8.210 nan 0.000 0.435 78 T N -0.047 114.651 114.554 0.240 0.000 2.898 78 T HA 0.321 4.671 4.350 0.001 0.000 0.301 78 T C -1.944 172.995 174.700 0.399 0.000 1.049 78 T CA -1.333 60.935 62.100 0.280 0.000 1.095 78 T CB 0.547 69.524 68.868 0.182 0.000 0.976 78 T HN 0.661 nan 8.240 nan 0.000 0.539 79 P HA 0.140 nan 4.420 nan 0.000 0.235 79 P C 0.029 177.332 177.300 0.005 0.000 1.725 79 P CA -0.421 62.689 63.100 0.017 0.000 0.894 79 P CB -0.608 30.901 31.700 -0.317 0.000 1.704 80 S N -1.365 114.387 115.700 0.087 0.000 2.646 80 S HA 0.214 4.685 4.470 0.001 0.000 0.276 80 S C 1.390 175.977 174.600 -0.023 0.000 1.222 80 S CA -0.417 57.804 58.200 0.035 0.000 1.014 80 S CB 1.859 65.099 63.200 0.066 0.000 0.991 80 S HN -0.053 nan 8.310 nan 0.000 0.533 81 E N 1.342 121.510 120.200 -0.053 0.000 2.070 81 E HA -0.226 4.125 4.350 0.001 0.000 0.197 81 E C 1.902 178.426 176.600 -0.128 0.000 1.004 81 E CA 1.936 58.246 56.400 -0.149 0.000 0.805 81 E CB -0.163 29.536 29.700 -0.002 0.000 0.744 81 E HN 0.787 nan 8.360 nan 0.000 0.451 82 K N -0.699 119.719 120.400 0.029 0.000 2.057 82 K HA -0.059 4.262 4.320 0.001 0.000 0.206 82 K C 2.218 178.871 176.600 0.088 0.000 1.050 82 K CA 1.482 57.825 56.287 0.094 0.000 0.935 82 K CB -0.076 32.478 32.500 0.091 0.000 0.715 82 K HN 0.019 nan 8.250 nan 0.000 0.439 83 S N 0.140 115.888 115.700 0.080 0.000 2.387 83 S HA -0.080 4.390 4.470 0.001 0.000 0.226 83 S C 1.853 176.510 174.600 0.095 0.000 1.026 83 S CA 1.066 59.333 58.200 0.112 0.000 0.972 83 S CB 0.018 63.309 63.200 0.150 0.000 0.814 83 S HN 0.107 nan 8.310 nan 0.000 0.477 84 V N 1.346 121.290 119.914 0.050 0.000 2.453 84 V HA -0.164 3.957 4.120 0.001 0.000 0.247 84 V C 1.864 177.968 176.094 0.018 0.000 1.048 84 V CA 1.687 64.004 62.300 0.027 0.000 1.049 84 V CB -0.754 31.049 31.823 -0.034 0.000 0.672 84 V HN 0.579 nan 8.190 nan 0.000 0.457 85 H N -1.138 117.970 119.070 0.063 0.000 2.457 85 H HA -0.103 4.454 4.556 0.001 0.000 0.294 85 H C 2.544 177.899 175.328 0.045 0.000 1.064 85 H CA 1.206 57.281 56.048 0.045 0.000 1.330 85 H CB 0.146 29.932 29.762 0.040 0.000 1.395 85 H HN 0.360 nan 8.280 nan 0.000 0.541 86 S N 0.397 116.196 115.700 0.166 0.000 2.371 86 S HA -0.112 4.358 4.470 0.001 0.000 0.224 86 S C 2.115 176.778 174.600 0.106 0.000 1.029 86 S CA 0.686 58.962 58.200 0.126 0.000 0.978 86 S CB -0.243 63.034 63.200 0.129 0.000 0.833 86 S HN 0.294 nan 8.310 nan 0.000 0.466 87 L N 2.103 123.360 121.223 0.057 0.000 2.013 87 L HA -0.057 4.283 4.340 0.001 0.000 0.212 87 L C 1.953 178.869 176.870 0.077 0.000 1.073 87 L CA 1.892 56.698 54.840 -0.057 0.000 0.753 87 L CB -0.788 41.117 42.059 -0.257 0.000 0.890 87 L HN 0.423 nan 8.230 nan 0.000 0.432 88 I N -1.092 119.533 120.570 0.092 0.000 2.226 88 I HA -0.274 3.896 4.170 0.001 0.000 0.245 88 I C 2.355 178.550 176.117 0.131 0.000 1.100 88 I CA 1.360 62.735 61.300 0.125 0.000 1.374 88 I CB -0.486 37.582 38.000 0.113 0.000 1.057 88 I HN 0.231 nan 8.210 nan 0.000 0.413 89 S N 0.366 116.119 115.700 0.089 0.000 2.419 89 S HA -0.178 4.292 4.470 0.001 0.000 0.233 89 S C 1.408 175.996 174.600 -0.019 0.000 1.016 89 S CA 1.174 59.398 58.200 0.040 0.000 0.974 89 S CB -0.338 62.881 63.200 0.031 0.000 0.786 89 S HN 0.418 nan 8.310 nan 0.000 0.492 90 D N 0.175 120.546 120.400 -0.049 0.000 2.351 90 D HA -0.030 4.610 4.640 0.001 0.000 0.216 90 D C 0.444 176.348 176.300 -0.661 0.000 0.968 90 D CA 0.911 54.712 54.000 -0.332 0.000 0.899 90 D CB -0.069 40.545 40.800 -0.310 0.000 0.907 90 D HN 0.474 nan 8.370 nan 0.000 0.514 91 F N -0.920 119.036 119.950 0.010 0.000 2.899 91 F HA 0.161 4.689 4.527 0.001 0.000 0.337 91 F C 1.696 177.493 175.800 -0.006 0.000 1.129 91 F CA -0.506 57.496 58.000 0.002 0.000 1.128 91 F CB 0.357 39.363 39.000 0.010 0.000 1.154 91 F HN -0.166 nan 8.300 nan 0.000 0.531 92 K N -0.388 120.077 120.400 0.108 0.000 2.211 92 K HA -0.028 4.293 4.320 0.001 0.000 0.203 92 K C -0.593 176.032 176.600 0.041 0.000 1.050 92 K CA 1.268 57.595 56.287 0.066 0.000 0.945 92 K CB -0.043 32.478 32.500 0.036 0.000 0.732 92 K HN 0.014 nan 8.250 nan 0.000 0.451 93 D N 1.644 122.056 120.400 0.020 0.000 2.461 93 D HA 0.180 4.821 4.640 0.001 0.000 0.240 93 D C -2.117 174.191 176.300 0.013 0.000 1.094 93 D CA -2.296 51.709 54.000 0.008 0.000 0.868 93 D CB 1.847 42.638 40.800 -0.015 0.000 1.062 93 D HN -0.133 nan 8.370 nan 0.000 0.530 94 P HA -0.115 nan 4.420 nan 0.000 0.216 94 P C -1.287 176.025 177.300 0.020 0.000 1.153 94 P CA 1.116 64.243 63.100 0.046 0.000 0.858 94 P CB -0.487 31.237 31.700 0.041 0.000 0.789 95 P HA -0.075 nan 4.420 nan 0.000 0.222 95 P C 0.756 178.041 177.300 -0.025 0.000 1.147 95 P CA 1.666 64.762 63.100 -0.007 0.000 0.790 95 P CB -0.611 31.084 31.700 -0.008 0.000 0.780 96 T N -4.905 109.623 114.554 -0.042 0.000 3.200 96 T HA 0.531 4.882 4.350 0.001 0.000 0.284 96 T C 0.667 175.281 174.700 -0.143 0.000 1.009 96 T CA -0.463 61.589 62.100 -0.081 0.000 0.907 96 T CB -0.313 68.508 68.868 -0.078 0.000 1.120 96 T HN 0.044 nan 8.240 nan 0.000 0.534 97 A N 1.760 124.509 122.820 -0.118 0.000 2.580 97 A HA 0.270 4.590 4.320 0.001 0.000 0.244 97 A C 1.411 178.783 177.584 -0.353 0.000 1.045 97 A CA -0.089 51.814 52.037 -0.223 0.000 0.761 97 A CB 0.243 19.267 19.000 0.040 0.000 0.962 97 A HN 0.273 nan 8.150 nan 0.000 0.512 98 K N 0.886 120.873 120.400 -0.687 0.000 2.103 98 K HA 0.052 4.372 4.320 0.001 0.000 0.204 98 K C -0.525 175.533 176.600 -0.905 0.000 1.052 98 K CA 1.529 57.273 56.287 -0.906 0.000 0.945 98 K CB -0.118 31.598 32.500 -1.308 0.000 0.722 98 K HN 0.753 nan 8.250 nan 0.000 0.443 99 Y N -1.731 118.545 120.300 -0.039 0.000 2.588 99 Y HA 0.364 4.915 4.550 0.001 0.000 0.343 99 Y C 1.020 177.109 175.900 0.316 0.000 1.065 99 Y CA -1.442 56.759 58.100 0.168 0.000 1.038 99 Y CB 1.241 39.836 38.460 0.225 0.000 1.297 99 Y HN -0.340 nan 8.280 nan 0.000 0.467 100 R N 0.955 121.683 120.500 0.381 0.000 2.092 100 R HA 0.364 4.705 4.340 0.001 0.000 0.231 100 R C -0.212 176.217 176.300 0.215 0.000 1.119 100 R CA 1.375 57.627 56.100 0.254 0.000 0.970 100 R CB 0.021 30.425 30.300 0.173 0.000 0.864 100 R HN 0.779 nan 8.270 nan 0.000 0.440 101 A N -0.866 122.094 122.820 0.233 0.000 2.599 101 A HA 0.711 5.032 4.320 0.001 0.000 0.290 101 A C -1.809 175.855 177.584 0.133 0.000 1.101 101 A CA -0.352 51.734 52.037 0.080 0.000 0.674 101 A CB 1.477 20.471 19.000 -0.010 0.000 1.277 101 A HN 0.243 nan 8.150 nan 0.000 0.419 102 A N 0.824 123.625 122.820 -0.031 0.000 2.374 102 A HA 0.747 5.068 4.320 0.001 0.000 0.305 102 A C -1.189 176.324 177.584 -0.119 0.000 1.053 102 A CA -0.487 51.623 52.037 0.121 0.000 0.726 102 A CB 0.861 20.026 19.000 0.276 0.000 1.229 102 A HN 0.807 nan 8.150 nan 0.000 0.431 103 H N 1.901 121.073 119.070 0.170 0.000 2.551 103 H HA 0.421 4.977 4.556 0.001 0.000 0.321 103 H C -0.973 174.429 175.328 0.122 0.000 1.028 103 H CA -0.404 55.704 56.048 0.100 0.000 1.215 103 H CB 1.626 31.507 29.762 0.200 0.000 1.414 103 H HN 0.351 nan 8.280 nan 0.000 0.480 104 V N 5.315 125.200 119.914 -0.048 0.000 2.370 104 V HA 0.194 4.314 4.120 0.001 0.000 0.279 104 V C -0.402 175.465 176.094 -0.378 0.000 1.029 104 V CA -0.476 61.738 62.300 -0.143 0.000 0.870 104 V CB 0.397 32.045 31.823 -0.291 0.000 0.984 104 V HN 0.503 nan 8.190 nan 0.000 0.451 105 F N 4.735 124.610 119.950 -0.124 0.000 2.434 105 F HA 0.560 5.087 4.527 0.001 0.000 0.355 105 F C -0.092 175.648 175.800 -0.100 0.000 1.115 105 F CA -0.630 57.338 58.000 -0.053 0.000 1.010 105 F CB 1.009 40.015 39.000 0.011 0.000 1.234 105 F HN 0.300 nan 8.300 nan 0.000 0.439 106 F N 1.234 121.306 119.950 0.204 0.000 2.412 106 F HA 0.177 4.705 4.527 0.001 0.000 0.348 106 F C 1.849 177.748 175.800 0.165 0.000 1.102 106 F CA -0.296 57.802 58.000 0.163 0.000 1.196 106 F CB 1.475 40.546 39.000 0.118 0.000 1.144 106 F HN 0.568 nan 8.300 nan 0.000 0.541 107 T N -2.095 112.670 114.554 0.352 0.000 2.962 107 T HA -0.059 4.291 4.350 0.001 0.000 0.270 107 T C 0.156 174.997 174.700 0.234 0.000 1.088 107 T CA 0.954 63.200 62.100 0.243 0.000 1.127 107 T CB -0.086 68.899 68.868 0.195 0.000 0.883 107 T HN 0.539 nan 8.240 nan 0.000 0.493 108 D N -0.732 119.816 120.400 0.246 0.000 2.665 108 D HA 0.363 5.003 4.640 0.001 0.000 0.287 108 D C -1.240 175.121 176.300 0.101 0.000 1.266 108 D CA -0.621 53.487 54.000 0.179 0.000 0.830 108 D CB 1.835 42.726 40.800 0.151 0.000 1.356 108 D HN 0.015 nan 8.370 nan 0.000 0.437 109 S N 0.400 116.126 115.700 0.042 0.000 2.546 109 S HA 0.086 4.556 4.470 0.001 0.000 0.290 109 S C 0.225 174.729 174.600 -0.160 0.000 1.290 109 S CA -0.177 57.989 58.200 -0.057 0.000 1.069 109 S CB -0.059 63.091 63.200 -0.083 0.000 0.846 109 S HN 0.447 nan 8.310 nan 0.000 0.495 110 C N 7.635 126.766 119.300 -0.283 0.000 2.394 110 C HA 0.400 4.861 4.460 0.001 0.000 0.362 110 C C -1.992 172.872 174.990 -0.209 0.000 1.268 110 C CA -2.367 56.414 59.018 -0.395 0.000 1.828 110 C CB -0.571 26.797 27.740 -0.620 0.000 2.442 110 C HN 0.612 nan 8.230 nan 0.000 0.549 111 P HA 0.072 nan 4.420 nan 0.000 0.265 111 P C 0.348 177.619 177.300 -0.048 0.000 1.187 111 P CA 0.464 63.510 63.100 -0.089 0.000 0.766 111 P CB 0.659 32.319 31.700 -0.066 0.000 0.820 112 D N 2.183 122.557 120.400 -0.042 0.000 2.149 112 D HA -0.159 4.481 4.640 0.001 0.000 0.198 112 D C 1.980 178.317 176.300 0.063 0.000 0.990 112 D CA 1.999 55.996 54.000 -0.004 0.000 0.839 112 D CB -0.584 40.199 40.800 -0.029 0.000 0.948 112 D HN 0.452 nan 8.370 nan 0.000 0.460 113 A N 0.605 123.445 122.820 0.033 0.000 1.877 113 A HA -0.115 4.205 4.320 0.001 0.000 0.216 113 A C 2.398 180.012 177.584 0.050 0.000 1.186 113 A CA 0.901 52.963 52.037 0.041 0.000 0.620 113 A CB -0.782 18.234 19.000 0.027 0.000 0.822 113 A HN 0.203 nan 8.150 nan 0.000 0.443 114 L N -2.199 119.040 121.223 0.026 0.000 2.046 114 L HA -0.146 4.194 4.340 0.001 0.000 0.208 114 L C 2.475 179.362 176.870 0.028 0.000 1.077 114 L CA 1.540 56.378 54.840 -0.003 0.000 0.747 114 L CB -0.493 41.522 42.059 -0.074 0.000 0.896 114 L HN 0.515 nan 8.230 nan 0.000 0.432 115 F N 1.131 121.033 119.950 -0.080 0.000 2.161 115 F HA -0.248 4.280 4.527 0.001 0.000 0.300 115 F C 2.165 177.952 175.800 -0.022 0.000 1.089 115 F CA 1.865 59.830 58.000 -0.059 0.000 1.282 115 F CB -0.332 38.621 39.000 -0.078 0.000 1.010 115 F HN 0.141 nan 8.300 nan 0.000 0.485 116 N N -0.088 118.690 118.700 0.131 0.000 2.084 116 N HA -0.201 4.540 4.740 0.001 0.000 0.190 116 N C 1.722 177.212 175.510 -0.033 0.000 1.030 116 N CA 1.272 54.350 53.050 0.046 0.000 0.849 116 N CB -0.298 38.236 38.487 0.079 0.000 1.012 116 N HN 0.409 nan 8.380 nan 0.000 0.423 117 E N 0.697 120.895 120.200 -0.003 0.000 2.097 117 E HA -0.224 4.126 4.350 0.001 0.000 0.196 117 E C 1.985 178.563 176.600 -0.037 0.000 1.000 117 E CA 0.881 57.288 56.400 0.011 0.000 0.804 117 E CB -0.080 29.666 29.700 0.078 0.000 0.740 117 E HN 0.235 nan 8.360 nan 0.000 0.454 118 L N 0.710 121.867 121.223 -0.111 0.000 2.005 118 L HA -0.139 4.201 4.340 0.001 0.000 0.207 118 L C 2.527 179.275 176.870 -0.202 0.000 1.072 118 L CA 1.523 56.268 54.840 -0.158 0.000 0.744 118 L CB -0.653 41.267 42.059 -0.232 0.000 0.895 118 L HN 0.089 nan 8.230 nan 0.000 0.433 119 V N -2.783 116.948 119.914 -0.305 0.000 2.688 119 V HA -0.210 3.910 4.120 0.001 0.000 0.256 119 V C 2.066 178.084 176.094 -0.126 0.000 1.084 119 V CA 1.878 64.031 62.300 -0.245 0.000 1.103 119 V CB -1.103 30.564 31.823 -0.260 0.000 0.688 119 V HN 0.518 nan 8.190 nan 0.000 0.480 120 K N 1.595 121.940 120.400 -0.092 0.000 2.393 120 K HA 0.208 4.528 4.320 0.001 0.000 0.193 120 K C 1.110 177.688 176.600 -0.038 0.000 1.026 120 K CA 0.654 56.911 56.287 -0.050 0.000 1.064 120 K CB 0.268 32.752 32.500 -0.028 0.000 0.833 120 K HN 0.737 nan 8.250 nan 0.000 0.521 121 S N 0.084 115.757 115.700 -0.044 0.000 2.693 121 S HA 0.247 4.717 4.470 0.001 0.000 0.276 121 S C 0.959 175.541 174.600 -0.030 0.000 1.192 121 S CA -0.783 57.404 58.200 -0.021 0.000 0.994 121 S CB 1.715 64.915 63.200 -0.000 0.000 1.012 121 S HN 0.062 nan 8.310 nan 0.000 0.550 122 R N 0.526 121.025 120.500 -0.003 0.000 2.120 122 R HA -0.070 4.270 4.340 0.001 0.000 0.234 122 R C 2.480 178.749 176.300 -0.052 0.000 1.123 122 R CA 1.259 57.356 56.100 -0.005 0.000 0.975 122 R CB -1.011 29.314 30.300 0.042 0.000 0.866 122 R HN 0.817 nan 8.270 nan 0.000 0.446 123 A N 1.492 124.285 122.820 -0.046 0.000 1.978 123 A HA -0.166 4.154 4.320 0.001 0.000 0.220 123 A C 2.388 179.808 177.584 -0.272 0.000 1.170 123 A CA 1.680 53.599 52.037 -0.197 0.000 0.636 123 A CB -0.614 18.350 19.000 -0.059 0.000 0.810 123 A HN 0.401 nan 8.150 nan 0.000 0.448 124 A N -0.339 122.376 122.820 -0.176 0.000 2.032 124 A HA -0.209 4.112 4.320 0.001 0.000 0.221 124 A C 2.088 179.571 177.584 -0.168 0.000 1.165 124 A CA 1.980 53.913 52.037 -0.173 0.000 0.645 124 A CB -0.431 18.484 19.000 -0.142 0.000 0.807 124 A HN 0.571 nan 8.150 nan 0.000 0.453 125 K N 0.088 120.392 120.400 -0.161 0.000 2.288 125 K HA -0.034 4.286 4.320 0.001 0.000 0.201 125 K C 1.412 177.910 176.600 -0.170 0.000 1.048 125 K CA 1.438 57.644 56.287 -0.134 0.000 0.956 125 K CB -0.089 32.355 32.500 -0.094 0.000 0.746 125 K HN 0.491 nan 8.250 nan 0.000 0.461 126 V N -1.064 118.684 119.914 -0.276 0.000 3.643 126 V HA 0.231 4.352 4.120 0.001 0.000 0.280 126 V C 0.674 176.591 176.094 -0.295 0.000 1.351 126 V CA -0.492 61.623 62.300 -0.308 0.000 1.073 126 V CB -0.180 31.346 31.823 -0.495 0.000 0.863 126 V HN -0.054 nan 8.190 nan 0.000 0.436 127 I N 2.028 122.431 120.570 -0.279 0.000 2.598 127 I HA 0.206 4.376 4.170 0.001 0.000 0.284 127 I C 1.127 177.116 176.117 -0.213 0.000 1.140 127 I CA 0.683 61.839 61.300 -0.239 0.000 1.420 127 I CB 0.732 38.613 38.000 -0.199 0.000 1.387 127 I HN 0.353 nan 8.210 nan 0.000 0.553 128 K N 2.998 123.229 120.400 -0.283 0.000 2.387 128 K HA 0.146 4.466 4.320 0.001 0.000 0.197 128 K C 0.145 176.660 176.600 -0.142 0.000 1.127 128 K CA 0.488 56.633 56.287 -0.236 0.000 0.950 128 K CB 0.589 32.884 32.500 -0.342 0.000 1.017 128 K HN 0.577 nan 8.250 nan 0.000 0.519 129 T N 1.188 115.646 114.554 -0.159 0.000 2.876 129 T HA 0.500 4.851 4.350 0.001 0.000 0.289 129 T C -1.605 172.987 174.700 -0.180 0.000 1.014 129 T CA -0.572 61.468 62.100 -0.100 0.000 0.986 129 T CB 2.023 70.888 68.868 -0.005 0.000 1.021 129 T HN -0.077 nan 8.240 nan 0.000 0.458 130 L N 2.845 123.971 121.223 -0.162 0.000 2.595 130 L HA 0.651 4.992 4.340 0.001 0.000 0.259 130 L C -0.608 176.232 176.870 -0.050 0.000 1.033 130 L CA 0.215 54.998 54.840 -0.096 0.000 0.901 130 L CB 1.440 43.523 42.059 0.039 0.000 1.151 130 L HN 0.770 nan 8.230 nan 0.000 0.453 131 T N 2.201 116.668 114.554 -0.146 0.000 2.778 131 T HA 0.735 5.085 4.350 0.001 0.000 0.293 131 T C -1.480 173.291 174.700 0.118 0.000 1.144 131 T CA -0.363 61.722 62.100 -0.024 0.000 1.010 131 T CB 1.587 70.409 68.868 -0.075 0.000 1.325 131 T HN 0.570 nan 8.240 nan 0.000 0.515 132 E N 0.991 121.296 120.200 0.175 0.000 2.256 132 E HA 0.414 4.764 4.350 0.001 0.000 0.268 132 E C 0.657 177.392 176.600 0.226 0.000 0.877 132 E CA -0.480 56.067 56.400 0.245 0.000 0.757 132 E CB 1.975 31.803 29.700 0.215 0.000 1.183 132 E HN 0.636 nan 8.360 nan 0.000 0.418 133 I N -0.729 119.987 120.570 0.244 0.000 3.941 133 I HA 0.275 4.445 4.170 0.001 0.000 0.321 133 I C -0.403 175.817 176.117 0.171 0.000 1.284 133 I CA -0.237 61.184 61.300 0.202 0.000 1.226 133 I CB -0.184 37.929 38.000 0.188 0.000 1.045 133 I HN 0.487 nan 8.210 nan 0.000 0.420 134 N N 2.266 121.082 118.700 0.195 0.000 2.727 134 N HA -0.128 4.612 4.740 0.001 0.000 0.251 134 N C -0.927 174.682 175.510 0.164 0.000 1.040 134 N CA 0.554 53.723 53.050 0.197 0.000 0.712 134 N CB -1.196 37.418 38.487 0.211 0.000 0.912 134 N HN 0.518 nan 8.380 nan 0.000 0.545 135 I N -0.366 120.297 120.570 0.154 0.000 2.503 135 I HA 0.523 4.694 4.170 0.001 0.000 0.282 135 I C -0.210 175.967 176.117 0.100 0.000 1.059 135 I CA -0.631 60.740 61.300 0.118 0.000 1.081 135 I CB 1.852 39.848 38.000 -0.007 0.000 1.210 135 I HN 0.196 nan 8.210 nan 0.000 0.450 136 A N 7.505 130.453 122.820 0.213 0.000 3.297 136 A HA 0.719 5.039 4.320 0.001 0.000 0.304 136 A C -0.725 177.061 177.584 0.336 0.000 0.963 136 A CA -0.314 51.847 52.037 0.207 0.000 0.935 136 A CB -0.063 19.065 19.000 0.214 0.000 1.093 136 A HN 0.636 nan 8.150 nan 0.000 0.480 137 F N -1.695 118.343 119.950 0.147 0.000 2.693 137 F HA 0.705 5.232 4.527 0.001 0.000 0.309 137 F C -1.609 174.305 175.800 0.189 0.000 1.129 137 F CA -1.499 56.617 58.000 0.193 0.000 0.948 137 F CB 0.929 40.067 39.000 0.230 0.000 1.315 137 F HN -0.041 nan 8.300 nan 0.000 0.447 138 L N 2.720 124.145 121.223 0.337 0.000 2.265 138 L HA 0.424 4.764 4.340 0.001 0.000 0.288 138 L C -2.339 174.772 176.870 0.402 0.000 1.058 138 L CA -1.795 53.189 54.840 0.240 0.000 0.809 138 L CB 1.132 43.344 42.059 0.254 0.000 1.179 138 L HN 0.383 nan 8.230 nan 0.000 0.429 139 P HA 0.014 nan 4.420 nan 0.000 0.252 139 P C 0.115 177.607 177.300 0.320 0.000 1.727 139 P CA -0.113 63.193 63.100 0.342 0.000 1.134 139 P CB -0.041 31.773 31.700 0.190 0.000 1.876 140 Y N 3.061 123.511 120.300 0.250 0.000 2.145 140 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 140 Y C 0.807 176.827 175.900 0.200 0.000 1.145 140 Y CA 1.621 59.840 58.100 0.199 0.000 1.148 140 Y CB 0.419 38.987 38.460 0.180 0.000 0.981 140 Y HN 0.219 nan 8.280 nan 0.000 0.507 141 E N -2.236 118.068 120.200 0.173 0.000 2.442 141 E HA 0.199 4.549 4.350 0.001 0.000 0.261 141 E C 0.985 177.711 176.600 0.210 0.000 0.935 141 E CA 0.263 56.734 56.400 0.119 0.000 0.856 141 E CB 1.392 31.192 29.700 0.167 0.000 1.571 141 E HN -0.003 nan 8.360 nan 0.000 0.431 142 S N -0.439 115.394 115.700 0.222 0.000 2.423 142 S HA -0.165 4.305 4.470 0.001 0.000 0.231 142 S C 1.101 175.813 174.600 0.186 0.000 1.014 142 S CA 1.167 59.488 58.200 0.203 0.000 0.965 142 S CB -0.079 63.242 63.200 0.201 0.000 0.785 142 S HN 0.454 nan 8.310 nan 0.000 0.495 143 Q N 0.075 119.993 119.800 0.196 0.000 2.086 143 Q HA 0.400 4.740 4.340 0.001 0.000 0.220 143 Q C -1.274 174.785 176.000 0.099 0.000 0.792 143 Q CA -0.150 55.667 55.803 0.023 0.000 1.062 143 Q CB 1.741 30.261 28.738 -0.363 0.000 1.198 143 Q HN 0.342 nan 8.270 nan 0.000 0.466 144 V N 1.487 121.555 119.914 0.256 0.000 2.588 144 V HA 0.452 4.572 4.120 0.001 0.000 0.304 144 V C -0.954 175.393 176.094 0.423 0.000 1.042 144 V CA -1.030 61.454 62.300 0.307 0.000 0.877 144 V CB 0.933 32.966 31.823 0.350 0.000 0.996 144 V HN 0.236 nan 8.190 nan 0.000 0.425 145 Y N 1.769 122.199 120.300 0.217 0.000 2.598 145 Y HA 0.904 5.454 4.550 0.001 0.000 0.340 145 Y C -0.210 175.834 175.900 0.240 0.000 1.038 145 Y CA -1.613 56.654 58.100 0.278 0.000 1.100 145 Y CB 2.066 40.639 38.460 0.188 0.000 1.281 145 Y HN 0.535 nan 8.280 nan 0.000 0.488 146 S N 1.622 117.500 115.700 0.297 0.000 2.572 146 S HA 0.429 4.900 4.470 0.001 0.000 0.274 146 S C -0.411 174.370 174.600 0.301 0.000 1.150 146 S CA -0.832 57.455 58.200 0.146 0.000 0.944 146 S CB 0.740 63.975 63.200 0.058 0.000 1.071 146 S HN 0.870 nan 8.310 nan 0.000 0.479 147 L N 2.576 123.976 121.223 0.294 0.000 2.599 147 L HA 0.245 4.585 4.340 0.001 0.000 0.230 147 L C 0.423 177.445 176.870 0.253 0.000 1.141 147 L CA 0.291 55.331 54.840 0.333 0.000 0.877 147 L CB -0.647 41.641 42.059 0.383 0.000 1.009 147 L HN 0.868 nan 8.230 nan 0.000 0.447 148 D N 0.745 121.271 120.400 0.210 0.000 2.737 148 D HA -0.229 4.411 4.640 0.001 0.000 0.238 148 D C 0.224 176.613 176.300 0.147 0.000 1.157 148 D CA 0.684 54.781 54.000 0.162 0.000 0.694 148 D CB -0.799 40.088 40.800 0.146 0.000 1.021 148 D HN 0.165 nan 8.370 nan 0.000 0.420 149 S N -0.745 115.054 115.700 0.165 0.000 2.539 149 S HA 0.619 5.089 4.470 0.001 0.000 0.185 149 S C 1.147 175.795 174.600 0.080 0.000 1.181 149 S CA 0.252 58.530 58.200 0.131 0.000 1.216 149 S CB -0.063 63.245 63.200 0.182 0.000 1.476 149 S HN 0.470 nan 8.310 nan 0.000 0.395 150 A N 1.487 124.277 122.820 -0.050 0.000 2.019 150 A HA -0.100 4.221 4.320 0.001 0.000 0.219 150 A C 1.521 178.951 177.584 -0.256 0.000 1.164 150 A CA 1.876 53.672 52.037 -0.400 0.000 0.644 150 A CB -0.430 18.336 19.000 -0.391 0.000 0.805 150 A HN 0.750 nan 8.150 nan 0.000 0.449 151 D N -0.912 119.435 120.400 -0.088 0.000 2.324 151 D HA 0.091 4.731 4.640 0.001 0.000 0.235 151 D C 1.205 177.482 176.300 -0.037 0.000 1.095 151 D CA 0.773 54.751 54.000 -0.038 0.000 0.871 151 D CB -0.380 40.403 40.800 -0.028 0.000 0.906 151 D HN 0.220 nan 8.370 nan 0.000 0.522 152 S N -0.486 115.200 115.700 -0.024 0.000 2.436 152 S HA 0.021 4.491 4.470 0.001 0.000 0.228 152 S C 1.167 175.659 174.600 -0.180 0.000 1.014 152 S CA -0.231 57.847 58.200 -0.204 0.000 0.950 152 S CB -0.465 62.735 63.200 0.001 0.000 0.784 152 S HN 0.363 nan 8.310 nan 0.000 0.504 153 F N 2.675 122.651 119.950 0.043 0.000 2.120 153 F HA -0.252 4.275 4.527 0.001 0.000 0.300 153 F C 2.476 178.368 175.800 0.154 0.000 1.095 153 F CA 1.910 60.055 58.000 0.242 0.000 1.249 153 F CB -0.249 38.903 39.000 0.252 0.000 0.995 153 F HN 0.147 nan 8.300 nan 0.000 0.480 154 Q N 0.002 119.955 119.800 0.256 0.000 2.224 154 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 154 Q C 2.035 178.011 176.000 -0.040 0.000 0.970 154 Q CA 1.925 57.813 55.803 0.142 0.000 0.865 154 Q CB -0.296 28.509 28.738 0.111 0.000 0.922 154 Q HN 0.357 nan 8.270 nan 0.000 0.445 155 S N -0.633 114.932 115.700 -0.225 0.000 2.436 155 S HA 0.014 4.484 4.470 0.001 0.000 0.228 155 S C 0.869 175.252 174.600 -0.362 0.000 1.014 155 S CA 0.632 58.617 58.200 -0.358 0.000 0.950 155 S CB -0.107 62.750 63.200 -0.571 0.000 0.784 155 S HN 0.382 nan 8.310 nan 0.000 0.504 156 F N -0.896 118.927 119.950 -0.212 0.000 2.582 156 F HA 0.322 4.850 4.527 0.000 0.000 0.290 156 F C 1.354 176.835 175.800 -0.532 0.000 1.115 156 F CA -0.238 57.505 58.000 -0.428 0.000 1.445 156 F CB -0.368 38.230 39.000 -0.669 0.000 1.126 156 F HN 0.210 nan 8.300 nan 0.000 0.574 157 Y N -1.775 118.528 120.300 0.006 0.000 2.467 157 Y HA 0.214 4.764 4.550 0.001 0.000 0.259 157 Y C 1.357 177.183 175.900 -0.123 0.000 1.084 157 Y CA -0.184 57.883 58.100 -0.055 0.000 1.275 157 Y CB 0.035 38.362 38.460 -0.222 0.000 1.208 157 Y HN -0.221 nan 8.280 nan 0.000 0.511 158 S N 2.267 117.970 115.700 0.006 0.000 2.533 158 S HA 0.071 4.542 4.470 0.001 0.000 0.282 158 S C -1.784 172.732 174.600 -0.140 0.000 1.304 158 S CA -1.243 56.903 58.200 -0.089 0.000 1.063 158 S CB 0.892 64.112 63.200 0.033 0.000 0.881 158 S HN -0.000 nan 8.310 nan 0.000 0.493 159 P HA -0.068 nan 4.420 nan 0.000 0.222 159 P C 0.788 177.951 177.300 -0.227 0.000 1.147 159 P CA 1.035 63.977 63.100 -0.263 0.000 0.790 159 P CB -0.013 31.475 31.700 -0.354 0.000 0.780 160 H N -0.701 118.342 119.070 -0.044 0.000 2.559 160 H HA 0.140 4.696 4.556 0.001 0.000 0.273 160 H C 0.830 176.144 175.328 -0.022 0.000 1.000 160 H CA 0.942 56.976 56.048 -0.023 0.000 1.195 160 H CB 0.144 29.896 29.762 -0.017 0.000 1.368 160 H HN 0.263 nan 8.280 nan 0.000 0.592 161 K N -0.064 120.368 120.400 0.054 0.000 2.619 161 K HA 0.316 4.636 4.320 0.001 0.000 0.201 161 K C 1.208 177.806 176.600 -0.004 0.000 1.090 161 K CA 0.047 56.346 56.287 0.020 0.000 1.063 161 K CB 1.227 33.727 32.500 -0.001 0.000 0.810 161 K HN -0.015 nan 8.250 nan 0.000 0.506 162 A N 0.945 123.760 122.820 -0.007 0.000 2.216 162 A HA -0.121 4.200 4.320 0.001 0.000 0.214 162 A C 1.722 179.305 177.584 -0.001 0.000 1.160 162 A CA 1.102 53.135 52.037 -0.006 0.000 0.725 162 A CB 0.004 18.997 19.000 -0.012 0.000 0.784 162 A HN 0.168 nan 8.150 nan 0.000 0.472 163 Q N -1.595 118.206 119.800 0.002 0.000 2.352 163 Q HA 0.277 4.618 4.340 0.001 0.000 0.212 163 Q C 0.936 176.938 176.000 0.004 0.000 0.888 163 Q CA 0.509 56.313 55.803 0.003 0.000 0.934 163 Q CB 0.315 29.056 28.738 0.006 0.000 1.093 163 Q HN 0.763 nan 8.270 nan 0.000 0.523 164 M N 0.437 120.037 119.600 0.000 0.000 2.496 164 M HA 0.122 4.602 4.480 0.001 0.000 0.330 164 M C 0.818 177.112 176.300 -0.009 0.000 1.133 164 M CA 0.100 55.397 55.300 -0.004 0.000 0.964 164 M CB 0.618 33.213 32.600 -0.009 0.000 1.401 164 M HN -0.053 nan 8.290 nan 0.000 0.520 165 K N -1.277 119.129 120.400 0.009 0.000 2.410 165 K HA 0.170 4.490 4.320 0.001 0.000 0.200 165 K C 0.996 177.657 176.600 0.102 0.000 1.023 165 K CA 0.145 56.458 56.287 0.043 0.000 1.149 165 K CB 0.113 32.681 32.500 0.113 0.000 0.859 165 K HN 0.066 nan 8.250 nan 0.000 0.514 166 N N 2.166 120.898 118.700 0.053 0.000 2.197 166 N HA 0.019 4.760 4.740 0.001 0.000 0.184 166 N C -0.878 174.662 175.510 0.050 0.000 1.030 166 N CA 0.236 53.314 53.050 0.047 0.000 0.851 166 N CB -0.598 37.901 38.487 0.019 0.000 1.003 166 N HN 0.108 nan 8.380 nan 0.000 0.430 167 P HA -0.061 nan 4.420 nan 0.000 0.217 167 P C 1.710 179.044 177.300 0.056 0.000 1.150 167 P CA 0.955 64.076 63.100 0.036 0.000 0.832 167 P CB 0.086 31.801 31.700 0.024 0.000 0.787 168 I N -0.616 119.995 120.570 0.067 0.000 2.226 168 I HA -0.212 3.959 4.170 0.001 0.000 0.245 168 I C 2.635 178.866 176.117 0.190 0.000 1.100 168 I CA 1.163 62.522 61.300 0.100 0.000 1.374 168 I CB -0.598 37.416 38.000 0.023 0.000 1.057 168 I HN -0.130 nan 8.210 nan 0.000 0.413 169 L N 0.327 121.679 121.223 0.215 0.000 2.131 169 L HA -0.229 4.111 4.340 0.001 0.000 0.210 169 L C 2.525 179.441 176.870 0.076 0.000 1.092 169 L CA 1.404 56.347 54.840 0.171 0.000 0.759 169 L CB -0.403 41.722 42.059 0.109 0.000 0.903 169 L HN 0.304 nan 8.230 nan 0.000 0.435 170 E N -0.052 120.184 120.200 0.060 0.000 2.152 170 E HA -0.222 4.128 4.350 0.001 0.000 0.192 170 E C 2.314 178.939 176.600 0.041 0.000 0.983 170 E CA 0.539 56.958 56.400 0.031 0.000 0.818 170 E CB 0.176 29.888 29.700 0.020 0.000 0.758 170 E HN 0.250 nan 8.360 nan 0.000 0.467 171 R N 0.319 120.858 120.500 0.066 0.000 2.066 171 R HA -0.104 4.237 4.340 0.001 0.000 0.232 171 R C 2.381 178.734 176.300 0.087 0.000 1.131 171 R CA 1.212 57.358 56.100 0.077 0.000 0.955 171 R CB -0.239 30.115 30.300 0.089 0.000 0.851 171 R HN 0.217 nan 8.270 nan 0.000 0.432 172 L N 0.404 121.690 121.223 0.104 0.000 2.081 172 L HA -0.191 4.150 4.340 0.001 0.000 0.212 172 L C 2.716 179.574 176.870 -0.020 0.000 1.080 172 L CA 1.385 56.272 54.840 0.079 0.000 0.754 172 L CB -0.675 41.452 42.059 0.113 0.000 0.893 172 L HN 0.359 nan 8.230 nan 0.000 0.433 173 A N 0.128 122.933 122.820 -0.025 0.000 1.902 173 A HA -0.223 4.098 4.320 0.001 0.000 0.217 173 A C 2.161 179.745 177.584 0.001 0.000 1.181 173 A CA 1.735 53.743 52.037 -0.050 0.000 0.623 173 A CB -0.423 18.555 19.000 -0.036 0.000 0.818 173 A HN 0.476 nan 8.150 nan 0.000 0.443 174 E N -0.430 119.794 120.200 0.039 0.000 2.110 174 E HA -0.226 4.125 4.350 0.001 0.000 0.193 174 E C 2.296 178.965 176.600 0.116 0.000 0.988 174 E CA 1.404 57.853 56.400 0.082 0.000 0.804 174 E CB -0.188 29.557 29.700 0.075 0.000 0.745 174 E HN 0.744 nan 8.360 nan 0.000 0.458 175 Q N 0.331 120.195 119.800 0.106 0.000 2.049 175 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 175 Q C 2.252 178.308 176.000 0.093 0.000 0.971 175 Q CA 0.954 56.847 55.803 0.150 0.000 0.833 175 Q CB -0.017 28.835 28.738 0.189 0.000 0.896 175 Q HN 0.333 nan 8.270 nan 0.000 0.434 176 I N 0.612 121.180 120.570 -0.004 0.000 2.614 176 I HA -0.214 3.957 4.170 0.001 0.000 0.258 176 I C 2.156 178.206 176.117 -0.111 0.000 1.189 176 I CA 0.616 61.852 61.300 -0.107 0.000 1.462 176 I CB -0.264 37.594 38.000 -0.237 0.000 1.092 176 I HN 0.153 nan 8.210 nan 0.000 0.442 177 A N 0.903 123.713 122.820 -0.017 0.000 1.970 177 A HA -0.140 4.180 4.320 0.001 0.000 0.216 177 A C 2.441 179.988 177.584 -0.062 0.000 1.170 177 A CA 1.716 53.768 52.037 0.025 0.000 0.645 177 A CB -0.883 18.250 19.000 0.223 0.000 0.816 177 A HN 0.479 nan 8.150 nan 0.000 0.447 178 T N -1.713 112.854 114.554 0.022 0.000 2.915 178 T HA -0.120 4.230 4.350 0.001 0.000 0.269 178 T C 1.737 176.430 174.700 -0.011 0.000 1.071 178 T CA 1.377 63.491 62.100 0.024 0.000 1.132 178 T CB -0.449 68.546 68.868 0.212 0.000 0.878 178 T HN 0.214 nan 8.240 nan 0.000 0.479 179 L N 1.127 122.243 121.223 -0.178 0.000 2.046 179 L HA 0.057 4.398 4.340 0.001 0.000 0.208 179 L C 2.549 179.222 176.870 -0.328 0.000 1.077 179 L CA 1.227 55.750 54.840 -0.527 0.000 0.747 179 L CB -1.160 40.378 42.059 -0.869 0.000 0.896 179 L HN 0.433 nan 8.230 nan 0.000 0.432 180 C N -0.447 118.694 119.300 -0.265 0.000 2.476 180 C HA 0.020 4.481 4.460 0.001 0.000 0.278 180 C C 2.992 177.862 174.990 -0.200 0.000 1.274 180 C CA 0.487 59.383 59.018 -0.203 0.000 1.713 180 C CB -1.600 26.040 27.740 -0.167 0.000 2.039 180 C HN 0.713 nan 8.230 nan 0.000 0.484 181 A N 0.288 122.911 122.820 -0.327 0.000 1.978 181 A HA -0.202 4.118 4.320 0.001 0.000 0.220 181 A C 2.161 179.634 177.584 -0.186 0.000 1.170 181 A CA 2.560 54.343 52.037 -0.423 0.000 0.636 181 A CB -0.982 17.454 19.000 -0.940 0.000 0.810 181 A HN 0.583 nan 8.150 nan 0.000 0.448 182 T N -0.246 114.251 114.554 -0.095 0.000 2.942 182 T HA 0.086 4.436 4.350 0.001 0.000 0.265 182 T C 1.442 176.143 174.700 0.001 0.000 1.062 182 T CA 1.040 63.148 62.100 0.013 0.000 1.139 182 T CB -0.191 68.773 68.868 0.161 0.000 0.883 182 T HN 0.357 nan 8.240 nan 0.000 0.468 183 L N 0.327 121.526 121.223 -0.040 0.000 2.592 183 L HA 0.264 4.604 4.340 0.001 0.000 0.227 183 L C 0.403 177.249 176.870 -0.039 0.000 1.127 183 L CA 0.088 54.905 54.840 -0.038 0.000 0.884 183 L CB -0.177 41.841 42.059 -0.067 0.000 1.065 183 L HN 0.177 nan 8.230 nan 0.000 0.457 184 K N 0.888 121.260 120.400 -0.046 0.000 3.077 184 K HA -0.165 4.156 4.320 0.001 0.000 0.264 184 K C -0.429 176.166 176.600 -0.009 0.000 1.008 184 K CA 0.517 56.787 56.287 -0.027 0.000 0.740 184 K CB -1.215 31.276 32.500 -0.015 0.000 1.273 184 K HN 0.330 nan 8.250 nan 0.000 0.477 185 E N 0.297 120.488 120.200 -0.016 0.000 2.195 185 E HA 0.230 4.580 4.350 0.001 0.000 0.271 185 E C -1.034 175.611 176.600 0.076 0.000 0.923 185 E CA -0.678 55.730 56.400 0.012 0.000 0.790 185 E CB 1.214 30.893 29.700 -0.034 0.000 1.155 185 E HN 0.224 nan 8.360 nan 0.000 0.402 186 Y N 3.650 123.934 120.300 -0.026 0.000 2.747 186 Y HA 0.228 4.778 4.550 0.001 0.000 0.362 186 Y C -2.238 173.669 175.900 0.011 0.000 1.026 186 Y CA -1.991 56.107 58.100 -0.004 0.000 1.135 186 Y CB 0.580 39.044 38.460 0.006 0.000 1.175 186 Y HN 0.321 nan 8.280 nan 0.000 0.643 187 P HA 0.226 nan 4.420 nan 0.000 0.272 187 P C -0.815 176.437 177.300 -0.079 0.000 1.240 187 P CA -0.302 62.770 63.100 -0.046 0.000 0.791 187 P CB 1.176 32.849 31.700 -0.046 0.000 0.978 188 A N 1.852 124.699 122.820 0.044 0.000 2.343 188 A HA 0.359 4.680 4.320 0.001 0.000 0.305 188 A C 0.258 177.896 177.584 0.090 0.000 1.308 188 A CA -0.570 51.538 52.037 0.119 0.000 0.949 188 A CB -0.460 18.710 19.000 0.283 0.000 1.148 188 A HN 0.337 nan 8.150 nan 0.000 0.545 189 V N 4.201 124.147 119.914 0.053 0.000 2.655 189 V HA 0.251 4.372 4.120 0.001 0.000 0.300 189 V C 0.716 176.831 176.094 0.036 0.000 1.044 189 V CA 0.408 62.729 62.300 0.035 0.000 1.095 189 V CB 0.230 32.069 31.823 0.027 0.000 0.952 189 V HN 1.002 nan 8.190 nan 0.000 0.485 190 R N 3.132 123.622 120.500 -0.017 0.000 2.855 190 R HA 0.765 5.105 4.340 0.001 0.000 0.266 190 R C -1.697 174.654 176.300 0.086 0.000 1.034 190 R CA -0.842 55.191 56.100 -0.110 0.000 0.944 190 R CB 2.468 32.555 30.300 -0.355 0.000 1.219 190 R HN 0.783 nan 8.270 nan 0.000 0.474 191 Y N -2.301 117.983 120.300 -0.026 0.000 2.558 191 Y HA 0.424 4.975 4.550 0.001 0.000 0.333 191 Y C -1.055 174.833 175.900 -0.019 0.000 1.125 191 Y CA -1.375 56.730 58.100 0.007 0.000 1.039 191 Y CB 1.119 39.574 38.460 -0.009 0.000 1.331 191 Y HN 0.493 nan 8.280 nan 0.000 0.456 192 R N 1.667 122.217 120.500 0.082 0.000 2.399 192 R HA 0.304 4.644 4.340 0.001 0.000 0.324 192 R C 0.961 177.249 176.300 -0.020 0.000 1.030 192 R CA 0.958 56.910 56.100 -0.246 0.000 0.984 192 R CB 0.378 30.586 30.300 -0.153 0.000 0.961 192 R HN 1.118 nan 8.270 nan 0.000 0.433 193 G N 3.220 111.916 108.800 -0.173 0.000 2.418 193 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 193 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 193 G C 1.028 175.983 174.900 0.092 0.000 1.158 193 G CA 0.546 45.674 45.100 0.047 0.000 0.771 193 G HN 0.829 nan 8.290 nan 0.000 0.545 194 E N -1.060 119.166 120.200 0.042 0.000 2.331 194 E HA -0.144 4.207 4.350 0.001 0.000 0.199 194 E C -0.235 176.465 176.600 0.167 0.000 1.008 194 E CA 0.169 56.622 56.400 0.090 0.000 0.843 194 E CB -0.104 29.644 29.700 0.080 0.000 0.761 194 E HN 0.433 nan 8.360 nan 0.000 0.507 195 Y N 0.854 121.173 120.300 0.032 0.000 2.402 195 Y HA 0.169 4.719 4.550 0.001 0.000 0.332 195 Y C 0.831 176.739 175.900 0.014 0.000 0.960 195 Y CA -1.000 57.120 58.100 0.033 0.000 1.228 195 Y CB 0.903 39.390 38.460 0.046 0.000 1.120 195 Y HN -0.239 nan 8.280 nan 0.000 0.491 196 K N 2.399 122.626 120.400 -0.288 0.000 2.034 196 K HA -0.245 4.075 4.320 0.001 0.000 0.214 196 K C 0.802 177.226 176.600 -0.293 0.000 1.051 196 K CA 2.598 58.735 56.287 -0.251 0.000 0.931 196 K CB 0.094 32.447 32.500 -0.245 0.000 0.715 196 K HN 0.743 nan 8.250 nan 0.000 0.446 197 D N 0.572 120.690 120.400 -0.470 0.000 2.182 197 D HA -0.158 4.482 4.640 0.001 0.000 0.201 197 D C 1.617 177.823 176.300 -0.157 0.000 0.986 197 D CA 0.883 54.706 54.000 -0.295 0.000 0.847 197 D CB -0.473 40.144 40.800 -0.305 0.000 0.942 197 D HN 0.296 nan 8.370 nan 0.000 0.467 198 N N 0.627 119.311 118.700 -0.026 0.000 2.137 198 N HA -0.140 4.601 4.740 0.001 0.000 0.190 198 N C 1.672 177.024 175.510 -0.264 0.000 1.017 198 N CA 1.317 54.369 53.050 0.003 0.000 0.859 198 N CB -0.338 38.261 38.487 0.186 0.000 1.002 198 N HN 0.198 nan 8.380 nan 0.000 0.428 199 A N 0.771 123.291 122.820 -0.499 0.000 1.968 199 A HA 0.011 4.332 4.320 0.001 0.000 0.217 199 A C 2.367 179.654 177.584 -0.495 0.000 1.169 199 A CA 0.658 52.116 52.037 -0.964 0.000 0.638 199 A CB -0.477 18.036 19.000 -0.812 0.000 0.812 199 A HN 0.189 nan 8.150 nan 0.000 0.446 200 L N -1.134 119.911 121.223 -0.297 0.000 2.005 200 L HA -0.136 4.204 4.340 0.001 0.000 0.207 200 L C 2.505 179.280 176.870 -0.159 0.000 1.072 200 L CA 1.101 55.828 54.840 -0.189 0.000 0.744 200 L CB -0.599 41.376 42.059 -0.140 0.000 0.895 200 L HN 0.435 nan 8.230 nan 0.000 0.433 201 L N 0.453 121.584 121.223 -0.153 0.000 2.079 201 L HA -0.167 4.173 4.340 0.001 0.000 0.210 201 L C 2.564 179.360 176.870 -0.123 0.000 1.081 201 L CA 2.005 56.771 54.840 -0.123 0.000 0.752 201 L CB -0.796 41.195 42.059 -0.114 0.000 0.896 201 L HN 0.170 nan 8.230 nan 0.000 0.433 202 A N -1.208 121.521 122.820 -0.152 0.000 1.930 202 A HA -0.241 4.080 4.320 0.001 0.000 0.217 202 A C 2.262 179.796 177.584 -0.083 0.000 1.175 202 A CA 1.589 53.566 52.037 -0.100 0.000 0.627 202 A CB -0.580 18.359 19.000 -0.102 0.000 0.815 202 A HN 0.555 nan 8.150 nan 0.000 0.443 203 Q N -0.043 119.686 119.800 -0.119 0.000 2.083 203 Q HA 0.009 4.349 4.340 0.001 0.000 0.198 203 Q C 1.826 177.793 176.000 -0.055 0.000 0.969 203 Q CA 1.491 57.249 55.803 -0.074 0.000 0.838 203 Q CB -0.485 28.201 28.738 -0.087 0.000 0.900 203 Q HN 0.638 nan 8.270 nan 0.000 0.436 204 L N -0.279 120.905 121.223 -0.065 0.000 2.131 204 L HA -0.137 4.204 4.340 0.001 0.000 0.210 204 L C 2.234 179.079 176.870 -0.042 0.000 1.092 204 L CA 0.861 55.673 54.840 -0.048 0.000 0.759 204 L CB -0.376 41.656 42.059 -0.046 0.000 0.903 204 L HN 0.289 nan 8.230 nan 0.000 0.435 205 I N -0.648 119.889 120.570 -0.056 0.000 2.286 205 I HA -0.270 3.900 4.170 0.001 0.000 0.245 205 I C 2.622 178.716 176.117 -0.039 0.000 1.104 205 I CA 0.970 62.238 61.300 -0.055 0.000 1.397 205 I CB -0.102 37.846 38.000 -0.085 0.000 1.072 205 I HN 0.293 nan 8.210 nan 0.000 0.417 206 Q N 1.136 120.913 119.800 -0.038 0.000 2.124 206 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 206 Q C 1.637 177.633 176.000 -0.008 0.000 0.977 206 Q CA 1.685 57.468 55.803 -0.033 0.000 0.850 206 Q CB -0.046 28.685 28.738 -0.012 0.000 0.901 206 Q HN 0.381 nan 8.270 nan 0.000 0.429 207 D N -0.038 120.357 120.400 -0.008 0.000 2.144 207 D HA -0.144 4.496 4.640 0.001 0.000 0.199 207 D C 1.324 177.623 176.300 -0.001 0.000 0.984 207 D CA 1.277 55.275 54.000 -0.003 0.000 0.834 207 D CB 0.031 40.821 40.800 -0.016 0.000 0.955 207 D HN 0.354 nan 8.370 nan 0.000 0.465 208 K N -0.170 120.232 120.400 0.003 0.000 2.314 208 K HA 0.157 4.478 4.320 0.001 0.000 0.198 208 K C 2.175 178.842 176.600 0.111 0.000 1.045 208 K CA -0.060 56.230 56.287 0.005 0.000 0.988 208 K CB 0.379 32.890 32.500 0.018 0.000 0.783 208 K HN 0.088 nan 8.250 nan 0.000 0.484 209 L N 1.164 122.456 121.223 0.115 0.000 2.072 209 L HA -0.176 4.164 4.340 0.001 0.000 0.205 209 L C 1.400 178.426 176.870 0.262 0.000 1.079 209 L CA 1.130 56.070 54.840 0.166 0.000 0.752 209 L CB -0.284 41.724 42.059 -0.085 0.000 0.906 209 L HN 0.159 nan 8.230 nan 0.000 0.436 210 D N 0.175 120.686 120.400 0.185 0.000 2.218 210 D HA -0.133 4.507 4.640 0.001 0.000 0.204 210 D C 2.143 178.521 176.300 0.131 0.000 0.976 210 D CA 1.283 55.414 54.000 0.218 0.000 0.853 210 D CB 0.038 40.919 40.800 0.135 0.000 0.939 210 D HN 0.305 nan 8.370 nan 0.000 0.481 211 A N -0.136 122.714 122.820 0.050 0.000 1.897 211 A HA -0.148 4.172 4.320 0.001 0.000 0.215 211 A C 2.021 179.582 177.584 -0.038 0.000 1.181 211 A CA 0.855 52.862 52.037 -0.050 0.000 0.620 211 A CB -0.972 17.927 19.000 -0.169 0.000 0.821 211 A HN 0.235 nan 8.150 nan 0.000 0.443 212 Y N -0.013 120.323 120.300 0.059 0.000 2.097 212 Y HA -0.247 4.304 4.550 0.001 0.000 0.282 212 Y C 2.519 178.454 175.900 0.058 0.000 1.152 212 Y CA 2.042 60.178 58.100 0.059 0.000 1.136 212 Y CB -0.101 38.402 38.460 0.072 0.000 0.975 212 Y HN 0.283 nan 8.280 nan 0.000 0.498 213 K N 0.413 120.968 120.400 0.258 0.000 2.209 213 K HA -0.153 4.167 4.320 0.001 0.000 0.204 213 K C 2.125 178.750 176.600 0.041 0.000 1.048 213 K CA 0.963 57.318 56.287 0.112 0.000 0.940 213 K CB -0.245 32.265 32.500 0.017 0.000 0.729 213 K HN 0.276 nan 8.250 nan 0.000 0.451 214 A N 0.873 123.724 122.820 0.051 0.000 2.070 214 A HA -0.137 4.183 4.320 0.001 0.000 0.220 214 A C 1.233 178.824 177.584 0.013 0.000 1.159 214 A CA 1.816 53.862 52.037 0.015 0.000 0.656 214 A CB -0.188 18.817 19.000 0.008 0.000 0.800 214 A HN 0.349 nan 8.150 nan 0.000 0.453 215 D N -1.228 119.192 120.400 0.035 0.000 2.366 215 D HA 0.130 4.771 4.640 0.001 0.000 0.205 215 D C -0.434 175.892 176.300 0.045 0.000 1.022 215 D CA 0.560 54.581 54.000 0.035 0.000 0.868 215 D CB 0.352 41.178 40.800 0.044 0.000 0.953 215 D HN 0.340 nan 8.370 nan 0.000 0.514 216 D N -1.104 119.328 120.400 0.053 0.000 2.381 216 D HA 0.182 4.822 4.640 0.001 0.000 0.245 216 D C -2.228 174.076 176.300 0.006 0.000 1.297 216 D CA -1.577 52.446 54.000 0.037 0.000 0.931 216 D CB 1.504 42.341 40.800 0.062 0.000 1.334 216 D HN -0.215 nan 8.370 nan 0.000 0.535 217 P HA -0.049 nan 4.420 nan 0.000 0.228 217 P C 1.082 178.344 177.300 -0.063 0.000 1.151 217 P CA 0.894 63.957 63.100 -0.062 0.000 0.770 217 P CB 0.043 31.711 31.700 -0.053 0.000 0.786 218 T N -4.751 109.784 114.554 -0.033 0.000 3.252 218 T HA 0.121 4.472 4.350 0.001 0.000 0.250 218 T C 0.549 175.235 174.700 -0.023 0.000 1.123 218 T CA -0.216 61.867 62.100 -0.028 0.000 1.006 218 T CB -0.940 67.919 68.868 -0.014 0.000 0.992 218 T HN 0.026 nan 8.240 nan 0.000 0.547 219 M N 1.432 121.017 119.600 -0.026 0.000 2.180 219 M HA 0.493 4.974 4.480 0.001 0.000 0.358 219 M C 1.061 177.361 176.300 -0.000 0.000 1.233 219 M CA 0.668 55.970 55.300 0.003 0.000 1.114 219 M CB 0.326 32.955 32.600 0.049 0.000 1.594 219 M HN 0.441 nan 8.290 nan 0.000 0.467 220 G N 3.066 111.886 108.800 0.033 0.000 2.198 220 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 220 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 220 G C -0.324 174.580 174.900 0.007 0.000 1.025 220 G CA 0.396 45.529 45.100 0.054 0.000 0.769 220 G HN 0.791 nan 8.290 nan 0.000 0.507 221 E N -0.382 119.807 120.200 -0.018 0.000 2.319 221 E HA 0.572 4.923 4.350 0.001 0.000 0.268 221 E C 0.702 177.285 176.600 -0.029 0.000 1.050 221 E CA 0.309 56.691 56.400 -0.030 0.000 0.878 221 E CB 1.325 31.004 29.700 -0.036 0.000 1.066 221 E HN 1.427 nan 8.360 nan 0.000 0.406 222 G N 2.249 111.030 108.800 -0.031 0.000 2.459 222 G HA2 -0.136 3.824 3.960 0.001 0.000 0.685 222 G HA3 -0.136 3.824 3.960 0.001 0.000 0.685 222 G C -2.233 172.643 174.900 -0.041 0.000 1.303 222 G CA -0.726 44.352 45.100 -0.036 0.000 0.907 222 G HN 0.393 nan 8.290 nan 0.000 0.632 223 P HA -0.038 nan 4.420 nan 0.000 0.215 223 P C 0.931 178.185 177.300 -0.077 0.000 1.157 223 P CA 1.757 64.827 63.100 -0.051 0.000 0.863 223 P CB 0.143 31.814 31.700 -0.049 0.000 0.787 224 D N 0.722 121.063 120.400 -0.098 0.000 2.077 224 D HA -0.095 4.545 4.640 0.001 0.000 0.196 224 D C 1.836 178.043 176.300 -0.155 0.000 0.986 224 D CA 1.193 55.100 54.000 -0.155 0.000 0.829 224 D CB -0.580 40.128 40.800 -0.153 0.000 0.983 224 D HN 0.241 nan 8.370 nan 0.000 0.453 225 K N 0.620 120.960 120.400 -0.101 0.000 2.519 225 K HA 0.042 4.363 4.320 0.001 0.000 0.196 225 K C 1.644 178.225 176.600 -0.032 0.000 1.041 225 K CA 0.553 56.798 56.287 -0.069 0.000 0.954 225 K CB 0.100 32.578 32.500 -0.037 0.000 0.774 225 K HN 0.028 nan 8.250 nan 0.000 0.480 226 A N 1.073 123.871 122.820 -0.036 0.000 2.123 226 A HA -0.017 4.303 4.320 0.001 0.000 0.214 226 A C 1.685 179.279 177.584 0.017 0.000 1.152 226 A CA 0.471 52.510 52.037 0.002 0.000 0.728 226 A CB 0.059 19.055 19.000 -0.007 0.000 0.814 226 A HN 0.169 nan 8.150 nan 0.000 0.464 227 R N -0.023 120.462 120.500 -0.025 0.000 2.334 227 R HA 0.193 4.533 4.340 0.001 0.000 0.212 227 R C 0.017 176.367 176.300 0.083 0.000 0.897 227 R CA 0.001 56.118 56.100 0.028 0.000 1.056 227 R CB 0.146 30.436 30.300 -0.017 0.000 1.046 227 R HN 0.303 nan 8.270 nan 0.000 0.513 228 S N 1.868 117.578 115.700 0.016 0.000 2.558 228 S HA 0.025 4.495 4.470 0.001 0.000 0.288 228 S C 0.108 174.785 174.600 0.129 0.000 1.318 228 S CA 0.414 58.652 58.200 0.064 0.000 1.056 228 S CB 0.667 63.872 63.200 0.007 0.000 0.853 228 S HN 0.158 nan 8.310 nan 0.000 0.505 229 Q N 0.599 120.494 119.800 0.158 0.000 2.421 229 Q HA 0.628 4.968 4.340 0.001 0.000 0.280 229 Q C -1.536 174.494 176.000 0.050 0.000 1.085 229 Q CA -0.876 54.990 55.803 0.105 0.000 0.807 229 Q CB 2.380 31.184 28.738 0.110 0.000 1.405 229 Q HN 0.482 nan 8.270 nan 0.000 0.419 230 L N 1.889 123.120 121.223 0.013 0.000 2.381 230 L HA 0.528 4.868 4.340 0.001 0.000 0.274 230 L C -1.841 175.030 176.870 0.001 0.000 0.988 230 L CA -0.297 54.546 54.840 0.005 0.000 0.824 230 L CB 1.413 43.462 42.059 -0.017 0.000 1.263 230 L HN 0.560 nan 8.230 nan 0.000 0.410 231 L N 5.580 126.812 121.223 0.015 0.000 2.317 231 L HA 0.551 4.891 4.340 0.001 0.000 0.281 231 L C -0.867 176.056 176.870 0.089 0.000 1.024 231 L CA -0.706 54.144 54.840 0.016 0.000 0.810 231 L CB 1.757 43.784 42.059 -0.054 0.000 1.240 231 L HN 0.485 nan 8.230 nan 0.000 0.427 232 I N 5.483 126.127 120.570 0.123 0.000 2.359 232 I HA 0.390 4.560 4.170 0.001 0.000 0.284 232 I C -0.033 176.167 176.117 0.138 0.000 1.018 232 I CA -0.217 61.190 61.300 0.178 0.000 1.173 232 I CB 1.031 39.131 38.000 0.166 0.000 1.326 232 I HN 0.435 nan 8.210 nan 0.000 0.462 233 L N 5.211 126.478 121.223 0.074 0.000 2.304 233 L HA 0.644 4.984 4.340 0.001 0.000 0.268 233 L C -0.257 176.631 176.870 0.030 0.000 1.010 233 L CA -0.970 53.850 54.840 -0.033 0.000 0.813 233 L CB 1.770 43.625 42.059 -0.340 0.000 1.315 233 L HN 0.491 nan 8.230 nan 0.000 0.445 234 D N -0.432 119.990 120.400 0.037 0.000 2.481 234 D HA 0.213 4.854 4.640 0.001 0.000 0.244 234 D C 0.498 176.871 176.300 0.121 0.000 1.057 234 D CA -0.828 53.160 54.000 -0.021 0.000 0.848 234 D CB 2.131 42.702 40.800 -0.382 0.000 1.388 234 D HN 0.307 nan 8.370 nan 0.000 0.475 235 R N 2.091 122.644 120.500 0.088 0.000 2.133 235 R HA -0.123 4.218 4.340 0.001 0.000 0.247 235 R C 2.067 178.312 176.300 -0.092 0.000 1.151 235 R CA 2.188 58.316 56.100 0.047 0.000 0.971 235 R CB -1.205 29.117 30.300 0.037 0.000 0.866 235 R HN 0.702 nan 8.270 nan 0.000 0.447 236 G N -0.318 108.395 108.800 -0.146 0.000 2.527 236 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 236 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 236 G C 1.257 176.070 174.900 -0.144 0.000 1.117 236 G CA 0.727 45.712 45.100 -0.192 0.000 0.759 236 G HN 0.573 nan 8.290 nan 0.000 0.556 237 F N 0.305 120.174 119.950 -0.134 0.000 2.293 237 F HA 0.169 4.696 4.527 0.001 0.000 0.300 237 F C 0.334 176.086 175.800 -0.081 0.000 1.086 237 F CA 0.732 58.684 58.000 -0.081 0.000 1.375 237 F CB 0.257 39.242 39.000 -0.025 0.000 1.045 237 F HN 0.077 nan 8.300 nan 0.000 0.516 238 D N 1.019 120.770 120.400 -1.081 0.000 2.472 238 D HA 0.217 4.858 4.640 0.001 0.000 0.248 238 D C -2.265 173.666 176.300 -0.614 0.000 1.271 238 D CA -2.012 51.480 54.000 -0.848 0.000 0.888 238 D CB 1.127 41.279 40.800 -1.081 0.000 1.337 238 D HN -0.021 nan 8.370 nan 0.000 0.526 239 P HA 0.052 nan 4.420 nan 0.000 0.249 239 P C 0.859 177.858 177.300 -0.502 0.000 1.229 239 P CA 0.134 62.887 63.100 -0.579 0.000 0.788 239 P CB 0.727 31.895 31.700 -0.886 0.000 1.072 240 S N 0.128 115.538 115.700 -0.483 0.000 2.356 240 S HA -0.051 4.419 4.470 0.001 0.000 0.219 240 S C 2.162 176.545 174.600 -0.362 0.000 1.036 240 S CA 1.045 59.022 58.200 -0.372 0.000 0.965 240 S CB -0.829 62.031 63.200 -0.566 0.000 0.864 240 S HN 0.188 nan 8.310 nan 0.000 0.471 241 S N 2.434 117.987 115.700 -0.244 0.000 2.374 241 S HA -0.078 4.393 4.470 0.001 0.000 0.227 241 S C -0.925 173.617 174.600 -0.097 0.000 1.037 241 S CA 1.508 59.664 58.200 -0.072 0.000 1.024 241 S CB -1.297 61.977 63.200 0.123 0.000 0.861 241 S HN 0.430 nan 8.310 nan 0.000 0.456 242 P HA 0.089 nan 4.420 nan 0.000 0.241 242 P C 1.063 178.304 177.300 -0.098 0.000 1.191 242 P CA 0.453 63.497 63.100 -0.093 0.000 0.771 242 P CB -0.065 31.576 31.700 -0.097 0.000 0.929 243 V N -5.388 114.457 119.914 -0.115 0.000 3.645 243 V HA 0.229 4.349 4.120 0.001 0.000 0.275 243 V C 0.633 176.633 176.094 -0.156 0.000 1.356 243 V CA 0.026 62.258 62.300 -0.114 0.000 1.051 243 V CB -0.801 30.989 31.823 -0.055 0.000 0.828 243 V HN -0.151 nan 8.190 nan 0.000 0.441 244 L N 1.575 122.698 121.223 -0.166 0.000 2.416 244 L HA 0.361 4.702 4.340 0.001 0.000 0.272 244 L C 0.178 176.992 176.870 -0.094 0.000 1.161 244 L CA -0.281 54.474 54.840 -0.142 0.000 0.845 244 L CB 0.250 42.177 42.059 -0.219 0.000 1.119 244 L HN 0.313 nan 8.230 nan 0.000 0.464 245 H N 2.870 121.942 119.070 0.002 0.000 3.160 245 H HA 0.072 4.628 4.556 0.001 0.000 0.257 245 H C -0.222 175.137 175.328 0.053 0.000 1.140 245 H CA -0.023 56.051 56.048 0.044 0.000 1.492 245 H CB 0.055 29.859 29.762 0.070 0.000 1.529 245 H HN 0.391 nan 8.280 nan 0.000 0.490 246 E N 3.058 123.335 120.200 0.129 0.000 2.319 246 E HA 0.113 4.464 4.350 0.001 0.000 0.268 246 E C 0.570 177.202 176.600 0.054 0.000 1.050 246 E CA -0.365 56.091 56.400 0.095 0.000 0.878 246 E CB 1.673 31.416 29.700 0.071 0.000 1.066 246 E HN 0.629 nan 8.360 nan 0.000 0.406 247 L N 0.831 122.032 121.223 -0.037 0.000 2.906 247 L HA 0.089 4.429 4.340 0.001 0.000 0.255 247 L C 0.785 177.432 176.870 -0.372 0.000 1.166 247 L CA -0.044 54.659 54.840 -0.228 0.000 0.977 247 L CB 0.461 42.305 42.059 -0.358 0.000 1.313 247 L HN 0.438 nan 8.230 nan 0.000 0.549 248 T N -3.486 110.968 114.554 -0.166 0.000 2.904 248 T HA 0.112 4.462 4.350 0.001 0.000 0.290 248 T C 0.986 175.703 174.700 0.029 0.000 1.018 248 T CA -0.487 61.562 62.100 -0.085 0.000 1.075 248 T CB 1.466 70.338 68.868 0.006 0.000 0.986 248 T HN -0.043 nan 8.240 nan 0.000 0.523 249 F N 1.346 121.215 119.950 -0.135 0.000 2.043 249 F HA -0.185 4.343 4.527 0.001 0.000 0.297 249 F C 2.663 178.462 175.800 -0.003 0.000 1.118 249 F CA 2.241 60.184 58.000 -0.096 0.000 1.202 249 F CB -0.749 38.157 39.000 -0.157 0.000 0.965 249 F HN 0.877 nan 8.300 nan 0.000 0.482 250 Q N -0.203 119.515 119.800 -0.137 0.000 2.020 250 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 250 Q C 2.283 178.264 176.000 -0.031 0.000 0.982 250 Q CA 1.767 57.502 55.803 -0.113 0.000 0.838 250 Q CB -0.473 28.121 28.738 -0.241 0.000 0.899 250 Q HN 0.439 nan 8.270 nan 0.000 0.423 251 A N 1.006 123.813 122.820 -0.022 0.000 1.940 251 A HA -0.221 4.099 4.320 0.001 0.000 0.219 251 A C 2.084 179.707 177.584 0.064 0.000 1.176 251 A CA 1.726 53.771 52.037 0.014 0.000 0.631 251 A CB -0.682 18.331 19.000 0.022 0.000 0.814 251 A HN 0.650 nan 8.150 nan 0.000 0.446 252 M N 0.326 119.961 119.600 0.057 0.000 2.156 252 M HA -0.135 4.345 4.480 0.001 0.000 0.264 252 M C 2.337 178.687 176.300 0.083 0.000 1.067 252 M CA 2.098 57.444 55.300 0.076 0.000 1.131 252 M CB -0.149 32.482 32.600 0.052 0.000 1.368 252 M HN 0.563 nan 8.290 nan 0.000 0.416 253 S N -0.592 115.144 115.700 0.061 0.000 2.387 253 S HA -0.143 4.328 4.470 0.001 0.000 0.226 253 S C 1.663 176.304 174.600 0.067 0.000 1.026 253 S CA 0.797 58.999 58.200 0.003 0.000 0.972 253 S CB -1.011 62.102 63.200 -0.145 0.000 0.814 253 S HN 0.583 nan 8.310 nan 0.000 0.477 254 Y N 2.271 122.544 120.300 -0.046 0.000 2.352 254 Y HA 0.045 4.595 4.550 0.001 0.000 0.292 254 Y C 2.449 178.346 175.900 -0.004 0.000 1.136 254 Y CA 0.626 58.718 58.100 -0.013 0.000 1.227 254 Y CB -0.643 37.836 38.460 0.031 0.000 0.991 254 Y HN 0.350 nan 8.280 nan 0.000 0.545 255 D N -0.203 120.289 120.400 0.153 0.000 2.085 255 D HA -0.102 4.538 4.640 0.001 0.000 0.199 255 D C 1.954 178.299 176.300 0.075 0.000 0.981 255 D CA 1.343 55.399 54.000 0.094 0.000 0.834 255 D CB -0.198 40.654 40.800 0.086 0.000 0.992 255 D HN 0.266 nan 8.370 nan 0.000 0.457 256 L N -0.257 121.008 121.223 0.069 0.000 2.270 256 L HA 0.134 4.474 4.340 0.001 0.000 0.210 256 L C 0.803 177.596 176.870 -0.129 0.000 1.104 256 L CA 0.175 55.039 54.840 0.041 0.000 0.804 256 L CB -0.067 42.042 42.059 0.084 0.000 0.937 256 L HN -0.008 nan 8.230 nan 0.000 0.450 257 L N 0.468 121.594 121.223 -0.162 0.000 2.352 257 L HA 0.336 4.676 4.340 0.001 0.000 0.269 257 L C -1.904 174.904 176.870 -0.104 0.000 1.034 257 L CA -1.779 52.935 54.840 -0.211 0.000 0.806 257 L CB 0.740 42.684 42.059 -0.192 0.000 1.244 257 L HN -0.214 nan 8.230 nan 0.000 0.447 258 P HA 0.170 nan 4.420 nan 0.000 0.226 258 P C -0.393 176.871 177.300 -0.061 0.000 1.783 258 P CA 0.214 63.290 63.100 -0.040 0.000 0.980 258 P CB -0.267 31.427 31.700 -0.009 0.000 1.967 259 I N 1.977 122.460 120.570 -0.145 0.000 2.312 259 I HA 0.170 4.340 4.170 0.001 0.000 0.291 259 I C 0.618 176.593 176.117 -0.237 0.000 1.031 259 I CA -0.194 60.956 61.300 -0.250 0.000 1.293 259 I CB 0.869 38.522 38.000 -0.579 0.000 1.403 259 I HN -0.032 nan 8.210 nan 0.000 0.484 260 E N 6.216 126.328 120.200 -0.146 0.000 2.165 260 E HA 0.163 4.514 4.350 0.001 0.000 0.266 260 E C -0.249 176.320 176.600 -0.051 0.000 0.889 260 E CA -0.664 55.688 56.400 -0.081 0.000 0.756 260 E CB 1.373 31.043 29.700 -0.050 0.000 1.131 260 E HN 0.511 nan 8.360 nan 0.000 0.411 261 N N 3.118 121.816 118.700 -0.003 0.000 2.716 261 N HA -0.227 4.513 4.740 0.001 0.000 0.250 261 N C -0.743 174.802 175.510 0.059 0.000 1.033 261 N CA 1.292 54.374 53.050 0.053 0.000 0.727 261 N CB -0.874 37.638 38.487 0.041 0.000 0.950 261 N HN 0.671 nan 8.380 nan 0.000 0.541 262 D N -3.282 117.140 120.400 0.037 0.000 3.006 262 D HA -0.155 4.486 4.640 0.001 0.000 0.205 262 D C -0.559 175.688 176.300 -0.088 0.000 1.075 262 D CA 1.235 55.253 54.000 0.030 0.000 1.000 262 D CB -1.302 39.572 40.800 0.123 0.000 1.097 262 D HN 0.305 nan 8.370 nan 0.000 0.426 263 V N 1.271 121.130 119.914 -0.092 0.000 2.427 263 V HA 0.419 4.539 4.120 0.001 0.000 0.286 263 V C -0.051 176.022 176.094 -0.036 0.000 1.034 263 V CA -0.719 61.540 62.300 -0.067 0.000 0.893 263 V CB 1.497 33.288 31.823 -0.052 0.000 0.982 263 V HN 0.103 nan 8.190 nan 0.000 0.452 264 Y N 4.714 124.920 120.300 -0.156 0.000 2.377 264 Y HA 0.591 5.141 4.550 0.001 0.000 0.339 264 Y C -0.133 175.760 175.900 -0.012 0.000 1.011 264 Y CA -1.397 56.635 58.100 -0.114 0.000 1.093 264 Y CB 1.525 39.900 38.460 -0.142 0.000 1.201 264 Y HN 0.615 nan 8.280 nan 0.000 0.455 265 K N 6.776 126.872 120.400 -0.506 0.000 2.413 265 K HA 0.452 4.772 4.320 0.001 0.000 0.257 265 K C -2.018 174.239 176.600 -0.570 0.000 0.946 265 K CA -0.564 55.461 56.287 -0.437 0.000 0.823 265 K CB 1.017 33.372 32.500 -0.242 0.000 1.109 265 K HN 0.704 nan 8.250 nan 0.000 0.427 266 Y N -0.208 119.721 120.300 -0.619 0.000 2.670 266 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 266 Y C -1.631 174.065 175.900 -0.340 0.000 1.185 266 Y CA -1.252 56.550 58.100 -0.496 0.000 1.053 266 Y CB 1.272 39.380 38.460 -0.588 0.000 1.298 266 Y HN 0.529 nan 8.280 nan 0.000 0.459 267 E N 1.179 121.239 120.200 -0.233 0.000 2.199 267 E HA 0.619 4.970 4.350 0.001 0.000 0.265 267 E C -1.605 174.908 176.600 -0.144 0.000 0.882 267 E CA -0.588 55.666 56.400 -0.243 0.000 0.759 267 E CB 1.890 31.522 29.700 -0.115 0.000 1.148 267 E HN 0.865 nan 8.360 nan 0.000 0.412 268 T N 1.861 116.313 114.554 -0.171 0.000 2.886 268 T HA 0.236 4.586 4.350 0.001 0.000 0.330 268 T C -1.175 173.519 174.700 -0.010 0.000 1.488 268 T CA -0.597 61.502 62.100 -0.002 0.000 1.054 268 T CB 1.382 70.321 68.868 0.118 0.000 1.348 268 T HN 0.317 nan 8.240 nan 0.000 0.489 269 S N 1.967 117.694 115.700 0.046 0.000 2.533 269 S HA 0.474 4.945 4.470 0.001 0.000 0.282 269 S C 1.085 175.712 174.600 0.045 0.000 1.304 269 S CA 0.053 58.273 58.200 0.032 0.000 1.063 269 S CB 1.066 64.293 63.200 0.044 0.000 0.881 269 S HN 0.838 nan 8.310 nan 0.000 0.493 270 G N 1.766 110.578 108.800 0.021 0.000 2.992 270 G HA2 0.304 4.264 3.960 0.001 0.000 0.201 270 G HA3 0.304 4.264 3.960 0.001 0.000 0.201 270 G C 0.408 175.333 174.900 0.041 0.000 2.057 270 G CA -0.390 44.730 45.100 0.034 0.000 0.800 270 G HN 0.672 nan 8.290 nan 0.000 0.700 271 I N 1.541 122.129 120.570 0.029 0.000 3.889 271 I HA 0.385 4.555 4.170 0.001 0.000 0.332 271 I C 0.936 177.064 176.117 0.018 0.000 1.493 271 I CA 0.036 61.354 61.300 0.030 0.000 1.158 271 I CB 0.175 38.193 38.000 0.031 0.000 1.117 271 I HN 0.429 nan 8.210 nan 0.000 0.411 272 G N 0.586 109.393 108.800 0.012 0.000 2.827 272 G HA2 0.196 4.157 3.960 0.001 0.000 0.202 272 G HA3 0.196 4.157 3.960 0.001 0.000 0.202 272 G C -1.188 173.714 174.900 0.003 0.000 1.185 272 G CA -0.384 44.719 45.100 0.005 0.000 0.920 272 G HN 0.140 nan 8.290 nan 0.000 0.550 273 E N 0.215 120.412 120.200 -0.005 0.000 2.390 273 E HA 0.487 4.837 4.350 0.001 0.000 0.261 273 E C 0.514 177.105 176.600 -0.015 0.000 1.076 273 E CA -0.217 56.179 56.400 -0.007 0.000 0.905 273 E CB 1.033 30.727 29.700 -0.011 0.000 0.984 273 E HN 0.640 nan 8.360 nan 0.000 0.427 274 A N 4.546 127.359 122.820 -0.012 0.000 2.513 274 A HA 0.049 4.369 4.320 0.001 0.000 0.274 274 A C 0.195 177.748 177.584 -0.052 0.000 1.115 274 A CA 0.330 52.354 52.037 -0.023 0.000 0.792 274 A CB -0.314 18.683 19.000 -0.005 0.000 1.053 274 A HN 0.627 nan 8.150 nan 0.000 0.515 275 R N 1.305 121.755 120.500 -0.084 0.000 2.893 275 R HA 0.753 5.094 4.340 0.001 0.000 0.245 275 R C -1.302 174.892 176.300 -0.177 0.000 1.192 275 R CA -0.870 55.164 56.100 -0.111 0.000 1.077 275 R CB 0.950 31.189 30.300 -0.103 0.000 1.253 275 R HN 0.196 nan 8.270 nan 0.000 0.505 276 V N 1.584 121.388 119.914 -0.184 0.000 2.406 276 V HA 0.275 4.395 4.120 0.001 0.000 0.272 276 V C -0.152 175.757 176.094 -0.310 0.000 1.043 276 V CA -0.502 61.648 62.300 -0.250 0.000 0.915 276 V CB 1.012 32.724 31.823 -0.185 0.000 0.988 276 V HN 0.611 nan 8.190 nan 0.000 0.466 277 K N 4.039 124.137 120.400 -0.503 0.000 2.182 277 K HA 0.559 4.879 4.320 0.001 0.000 0.262 277 K C -0.551 175.793 176.600 -0.426 0.000 0.957 277 K CA -0.521 55.460 56.287 -0.509 0.000 0.842 277 K CB 1.957 34.003 32.500 -0.756 0.000 1.099 277 K HN 0.646 nan 8.250 nan 0.000 0.438 278 E N 2.140 122.193 120.200 -0.246 0.000 2.114 278 E HA 0.259 4.610 4.350 0.001 0.000 0.266 278 E C -1.186 175.357 176.600 -0.095 0.000 0.896 278 E CA -0.588 55.715 56.400 -0.163 0.000 0.750 278 E CB 1.947 31.572 29.700 -0.125 0.000 1.121 278 E HN 0.119 nan 8.360 nan 0.000 0.413 279 V N 3.920 123.811 119.914 -0.038 0.000 2.628 279 V HA 0.298 4.419 4.120 0.001 0.000 0.306 279 V C -0.682 175.392 176.094 -0.035 0.000 1.045 279 V CA -0.873 61.427 62.300 -0.001 0.000 0.905 279 V CB 1.885 33.768 31.823 0.100 0.000 0.997 279 V HN 0.494 nan 8.190 nan 0.000 0.436 280 L N 5.868 127.053 121.223 -0.063 0.000 2.289 280 L HA 0.515 4.856 4.340 0.001 0.000 0.285 280 L C -0.403 176.355 176.870 -0.186 0.000 1.049 280 L CA 0.175 54.959 54.840 -0.094 0.000 0.804 280 L CB 1.103 43.127 42.059 -0.058 0.000 1.195 280 L HN 0.532 nan 8.230 nan 0.000 0.428 281 L N 5.786 126.831 121.223 -0.297 0.000 2.407 281 L HA 0.361 4.701 4.340 0.001 0.000 0.261 281 L C -0.754 175.765 176.870 -0.586 0.000 1.108 281 L CA -0.484 53.955 54.840 -0.669 0.000 0.995 281 L CB -0.122 41.347 42.059 -0.984 0.000 1.349 281 L HN 0.709 nan 8.230 nan 0.000 0.423 282 D N -0.915 119.300 120.400 -0.308 0.000 2.846 282 D HA 0.149 4.789 4.640 0.001 0.000 0.273 282 D C 0.262 176.641 176.300 0.132 0.000 1.145 282 D CA -0.688 53.275 54.000 -0.062 0.000 1.091 282 D CB 0.653 41.431 40.800 -0.036 0.000 1.364 282 D HN 0.050 nan 8.370 nan 0.000 0.613 283 E N -1.023 119.243 120.200 0.110 0.000 2.403 283 E HA 0.061 4.411 4.350 0.001 0.000 0.187 283 E C -0.236 176.414 176.600 0.082 0.000 1.073 283 E CA 0.061 56.534 56.400 0.122 0.000 0.888 283 E CB 0.080 29.825 29.700 0.076 0.000 1.035 283 E HN 0.273 nan 8.360 nan 0.000 0.471 284 D N 0.815 121.254 120.400 0.066 0.000 2.328 284 D HA -0.022 4.619 4.640 0.001 0.000 0.221 284 D C -0.253 176.080 176.300 0.056 0.000 1.072 284 D CA 0.497 54.526 54.000 0.048 0.000 0.850 284 D CB 0.227 41.045 40.800 0.030 0.000 0.922 284 D HN -0.008 nan 8.370 nan 0.000 0.516 285 D N 0.571 121.028 120.400 0.095 0.000 2.446 285 D HA 0.056 4.697 4.640 0.001 0.000 0.251 285 D C 0.518 176.885 176.300 0.111 0.000 1.137 285 D CA -0.397 53.675 54.000 0.121 0.000 0.890 285 D CB 0.918 41.839 40.800 0.201 0.000 1.071 285 D HN -0.261 nan 8.370 nan 0.000 0.528 286 D N 2.777 123.197 120.400 0.032 0.000 2.190 286 D HA -0.154 4.486 4.640 0.001 0.000 0.200 286 D C 2.033 178.298 176.300 -0.058 0.000 0.992 286 D CA 0.735 54.728 54.000 -0.012 0.000 0.854 286 D CB 0.462 41.246 40.800 -0.026 0.000 0.936 286 D HN 0.491 nan 8.370 nan 0.000 0.462 287 L N -0.193 120.977 121.223 -0.088 0.000 1.994 287 L HA -0.140 4.200 4.340 0.001 0.000 0.208 287 L C 2.592 179.329 176.870 -0.220 0.000 1.071 287 L CA 1.076 55.790 54.840 -0.210 0.000 0.745 287 L CB -0.404 41.467 42.059 -0.312 0.000 0.892 287 L HN 0.268 nan 8.230 nan 0.000 0.431 288 W N 1.283 122.407 121.300 -0.294 0.000 2.304 288 W HA -0.298 4.363 4.660 0.001 0.000 0.315 288 W C 2.294 178.704 176.519 -0.182 0.000 1.233 288 W CA 1.805 59.042 57.345 -0.180 0.000 1.261 288 W CB -0.185 29.288 29.460 0.022 0.000 1.150 288 W HN 0.118 nan 8.180 nan 0.000 0.494 289 I N 1.072 121.536 120.570 -0.178 0.000 2.264 289 I HA -0.300 3.870 4.170 0.001 0.000 0.248 289 I C 2.585 178.472 176.117 -0.384 0.000 1.111 289 I CA 1.625 62.728 61.300 -0.327 0.000 1.382 289 I CB -0.938 36.972 38.000 -0.148 0.000 1.060 289 I HN -0.000 nan 8.210 nan 0.000 0.418 290 A N 0.138 122.791 122.820 -0.279 0.000 2.072 290 A HA 0.104 4.424 4.320 0.001 0.000 0.216 290 A C 2.099 179.515 177.584 -0.280 0.000 1.156 290 A CA 0.747 52.640 52.037 -0.240 0.000 0.701 290 A CB -0.223 18.680 19.000 -0.162 0.000 0.816 290 A HN 0.412 nan 8.150 nan 0.000 0.458 291 L N -2.122 118.898 121.223 -0.339 0.000 2.638 291 L HA 0.194 4.535 4.340 0.001 0.000 0.232 291 L C 2.242 178.936 176.870 -0.293 0.000 1.099 291 L CA 0.022 54.678 54.840 -0.307 0.000 0.883 291 L CB -0.188 41.670 42.059 -0.335 0.000 1.136 291 L HN 0.318 nan 8.230 nan 0.000 0.492 292 R N 0.542 120.650 120.500 -0.654 0.000 2.134 292 R HA -0.235 4.106 4.340 0.001 0.000 0.248 292 R C 1.363 177.324 176.300 -0.566 0.000 1.143 292 R CA 2.269 57.755 56.100 -1.022 0.000 0.957 292 R CB -0.173 29.262 30.300 -1.441 0.000 0.867 292 R HN 0.513 nan 8.270 nan 0.000 0.441 293 H N -1.187 117.716 119.070 -0.279 0.000 2.755 293 H HA 0.229 4.785 4.556 0.001 0.000 0.273 293 H C -0.234 175.041 175.328 -0.088 0.000 1.055 293 H CA -0.740 55.206 56.048 -0.170 0.000 1.191 293 H CB 0.604 30.262 29.762 -0.174 0.000 1.536 293 H HN -0.114 nan 8.280 nan 0.000 0.529 294 K N 1.405 121.793 120.400 -0.019 0.000 2.355 294 K HA 0.012 4.332 4.320 0.001 0.000 0.270 294 K C 0.229 176.835 176.600 0.009 0.000 1.003 294 K CA -0.144 56.135 56.287 -0.014 0.000 0.957 294 K CB 0.858 33.296 32.500 -0.103 0.000 0.939 294 K HN 0.362 nan 8.250 nan 0.000 0.482 295 H N 1.769 120.802 119.070 -0.062 0.000 2.771 295 H HA -0.040 4.517 4.556 0.001 0.000 0.364 295 H C 1.139 176.354 175.328 -0.188 0.000 1.133 295 H CA 0.101 56.065 56.048 -0.140 0.000 1.423 295 H CB 0.949 30.547 29.762 -0.273 0.000 1.425 295 H HN 0.452 nan 8.280 nan 0.000 0.606 296 I N 4.024 124.378 120.570 -0.360 0.000 2.454 296 I HA -0.174 3.997 4.170 0.001 0.000 0.254 296 I C 2.190 178.243 176.117 -0.108 0.000 1.156 296 I CA 1.670 62.850 61.300 -0.199 0.000 1.433 296 I CB -0.714 37.144 38.000 -0.237 0.000 1.082 296 I HN 0.687 nan 8.210 nan 0.000 0.432 297 A N -0.586 122.248 122.820 0.023 0.000 2.168 297 A HA -0.089 4.232 4.320 0.001 0.000 0.215 297 A C 2.043 179.600 177.584 -0.046 0.000 1.152 297 A CA 1.423 53.422 52.037 -0.064 0.000 0.716 297 A CB -0.486 18.378 19.000 -0.227 0.000 0.794 297 A HN 0.614 nan 8.150 nan 0.000 0.465 298 E N -1.155 119.018 120.200 -0.045 0.000 2.465 298 E HA 0.082 4.432 4.350 0.001 0.000 0.209 298 E C 1.524 178.062 176.600 -0.103 0.000 0.951 298 E CA 0.242 56.619 56.400 -0.039 0.000 0.997 298 E CB 0.223 29.925 29.700 0.003 0.000 1.025 298 E HN 0.301 nan 8.360 nan 0.000 0.500 299 V N 1.319 121.125 119.914 -0.180 0.000 2.255 299 V HA -0.302 3.818 4.120 0.001 0.000 0.247 299 V C 2.450 178.406 176.094 -0.230 0.000 1.051 299 V CA 2.306 64.416 62.300 -0.317 0.000 1.018 299 V CB -0.481 30.988 31.823 -0.591 0.000 0.641 299 V HN 0.277 nan 8.190 nan 0.000 0.445 300 S N -1.174 114.430 115.700 -0.159 0.000 2.368 300 S HA -0.271 4.199 4.470 0.001 0.000 0.225 300 S C 2.087 176.651 174.600 -0.060 0.000 1.030 300 S CA 1.826 59.972 58.200 -0.091 0.000 0.999 300 S CB -0.363 62.802 63.200 -0.057 0.000 0.844 300 S HN 0.608 nan 8.310 nan 0.000 0.459 301 Q N 0.401 120.168 119.800 -0.054 0.000 2.224 301 Q HA -0.121 4.219 4.340 0.001 0.000 0.203 301 Q C 1.889 177.869 176.000 -0.034 0.000 0.970 301 Q CA 1.639 57.422 55.803 -0.034 0.000 0.865 301 Q CB -0.220 28.503 28.738 -0.023 0.000 0.922 301 Q HN 0.610 nan 8.270 nan 0.000 0.445 302 E N -0.220 119.946 120.200 -0.057 0.000 2.112 302 E HA -0.101 4.249 4.350 0.001 0.000 0.190 302 E C 1.974 178.560 176.600 -0.023 0.000 0.979 302 E CA 1.335 57.705 56.400 -0.051 0.000 0.814 302 E CB -0.175 29.472 29.700 -0.090 0.000 0.762 302 E HN 0.235 nan 8.360 nan 0.000 0.460 303 V N -0.661 119.240 119.914 -0.020 0.000 2.453 303 V HA -0.159 3.961 4.120 0.001 0.000 0.247 303 V C 2.332 178.476 176.094 0.083 0.000 1.048 303 V CA 2.155 64.497 62.300 0.070 0.000 1.049 303 V CB -1.635 30.242 31.823 0.090 0.000 0.672 303 V HN 0.418 nan 8.190 nan 0.000 0.457 304 T N -2.080 112.486 114.554 0.021 0.000 2.857 304 T HA -0.160 4.190 4.350 0.001 0.000 0.266 304 T C 2.160 176.851 174.700 -0.015 0.000 1.048 304 T CA 1.266 63.360 62.100 -0.009 0.000 1.139 304 T CB -0.584 68.276 68.868 -0.014 0.000 0.874 304 T HN 0.392 nan 8.240 nan 0.000 0.455 305 R N 0.963 121.461 120.500 -0.003 0.000 2.152 305 R HA 0.033 4.374 4.340 0.001 0.000 0.232 305 R C 2.524 178.833 176.300 0.014 0.000 1.117 305 R CA 1.458 57.559 56.100 0.000 0.000 0.981 305 R CB -0.966 29.334 30.300 -0.000 0.000 0.870 305 R HN 0.544 nan 8.270 nan 0.000 0.451 306 S N -0.309 115.415 115.700 0.039 0.000 2.470 306 S HA -0.005 4.465 4.470 0.001 0.000 0.222 306 S C 1.740 176.354 174.600 0.023 0.000 1.024 306 S CA 0.034 58.288 58.200 0.089 0.000 0.931 306 S CB 0.035 63.341 63.200 0.177 0.000 0.791 306 S HN 0.268 nan 8.310 nan 0.000 0.513 307 L N 3.051 124.191 121.223 -0.137 0.000 2.007 307 L HA 0.110 4.451 4.340 0.001 0.000 0.205 307 L C 2.327 179.101 176.870 -0.161 0.000 1.073 307 L CA 2.417 56.993 54.840 -0.439 0.000 0.744 307 L CB -0.862 40.934 42.059 -0.438 0.000 0.898 307 L HN 0.410 nan 8.230 nan 0.000 0.435 308 K N -1.022 119.324 120.400 -0.090 0.000 2.209 308 K HA -0.226 4.094 4.320 0.001 0.000 0.204 308 K C 1.899 178.479 176.600 -0.033 0.000 1.048 308 K CA 1.671 57.926 56.287 -0.053 0.000 0.940 308 K CB -0.853 31.623 32.500 -0.040 0.000 0.729 308 K HN 0.526 nan 8.250 nan 0.000 0.451 309 D N 0.694 121.090 120.400 -0.007 0.000 2.117 309 D HA -0.207 4.433 4.640 0.001 0.000 0.197 309 D C 1.791 178.104 176.300 0.021 0.000 0.987 309 D CA 0.969 54.975 54.000 0.010 0.000 0.829 309 D CB -0.112 40.709 40.800 0.036 0.000 0.961 309 D HN 0.335 nan 8.370 nan 0.000 0.460 310 F N 1.323 121.212 119.950 -0.103 0.000 2.113 310 F HA -0.148 4.379 4.527 0.001 0.000 0.297 310 F C 2.719 178.424 175.800 -0.159 0.000 1.103 310 F CA 1.944 59.876 58.000 -0.113 0.000 1.248 310 F CB -0.686 38.242 39.000 -0.121 0.000 0.999 310 F HN -0.060 nan 8.300 nan 0.000 0.475 311 S N -0.258 115.376 115.700 -0.110 0.000 2.370 311 S HA -0.226 4.245 4.470 0.001 0.000 0.226 311 S C 2.357 176.823 174.600 -0.224 0.000 1.033 311 S CA 2.025 60.111 58.200 -0.190 0.000 1.011 311 S CB -0.976 62.180 63.200 -0.073 0.000 0.852 311 S HN 0.647 nan 8.310 nan 0.000 0.457 312 S N 0.237 115.844 115.700 -0.155 0.000 2.402 312 S HA -0.026 4.444 4.470 0.001 0.000 0.229 312 S C 2.023 176.527 174.600 -0.160 0.000 1.021 312 S CA 1.433 59.557 58.200 -0.126 0.000 0.974 312 S CB -1.006 62.148 63.200 -0.078 0.000 0.800 312 S HN 0.515 nan 8.310 nan 0.000 0.484 313 S N 1.067 116.639 115.700 -0.213 0.000 2.474 313 S HA 0.055 4.525 4.470 0.001 0.000 0.235 313 S C 1.199 175.626 174.600 -0.290 0.000 0.997 313 S CA 0.628 58.695 58.200 -0.222 0.000 0.949 313 S CB -0.254 62.812 63.200 -0.222 0.000 0.766 313 S HN 0.428 nan 8.310 nan 0.000 0.517 314 K N 0.311 120.474 120.400 -0.396 0.000 2.387 314 K HA 0.354 4.674 4.320 0.001 0.000 0.203 314 K C 0.706 177.182 176.600 -0.206 0.000 1.030 314 K CA -0.144 55.912 56.287 -0.385 0.000 1.099 314 K CB 0.195 32.243 32.500 -0.754 0.000 0.863 314 K HN 0.321 nan 8.250 nan 0.000 0.529 315 R N -0.286 120.119 120.500 -0.159 0.000 3.870 315 R HA -0.190 4.150 4.340 0.001 0.000 0.463 315 R C 0.956 177.212 176.300 -0.074 0.000 0.790 315 R CA 1.591 57.638 56.100 -0.090 0.000 1.576 315 R CB -1.878 28.390 30.300 -0.053 0.000 2.233 315 R HN 0.387 nan 8.270 nan 0.000 0.463 325 R N 0.600 121.095 120.500 -0.009 0.000 2.605 325 R HA 0.364 4.705 4.340 0.001 0.000 0.291 325 R C -1.006 175.289 176.300 -0.007 0.000 1.226 325 R CA 0.126 56.219 56.100 -0.011 0.000 0.981 325 R CB 1.106 31.398 30.300 -0.013 0.000 1.215 325 R HN 0.706 nan 8.270 nan 0.000 0.428 326 D N 0.866 121.263 120.400 -0.004 0.000 2.462 326 D HA -0.238 4.402 4.640 0.001 0.000 0.172 326 D C 0.647 176.957 176.300 0.017 0.000 1.218 326 D CA 1.552 55.549 54.000 -0.006 0.000 1.131 326 D CB -0.214 40.562 40.800 -0.041 0.000 1.155 326 D HN 0.429 nan 8.370 nan 0.000 0.443 327 L N 1.271 122.503 121.223 0.015 0.000 2.622 327 L HA 0.144 4.484 4.340 0.001 0.000 0.233 327 L C 0.859 177.748 176.870 0.032 0.000 1.156 327 L CA 1.359 56.213 54.840 0.023 0.000 0.866 327 L CB -0.651 41.417 42.059 0.015 0.000 0.980 327 L HN 0.242 nan 8.230 nan 0.000 0.448 328 S N -0.685 115.037 115.700 0.036 0.000 3.944 328 S HA 0.027 4.498 4.470 0.001 0.000 0.215 328 S C 0.829 175.471 174.600 0.071 0.000 1.220 328 S CA -0.322 57.906 58.200 0.047 0.000 0.950 328 S CB -0.076 63.150 63.200 0.043 0.000 1.615 328 S HN 0.452 nan 8.310 nan 0.000 0.466 329 Q N 2.492 122.330 119.800 0.062 0.000 2.217 329 Q HA 0.294 4.635 4.340 0.001 0.000 0.226 329 Q C 1.348 177.388 176.000 0.067 0.000 0.875 329 Q CA -0.023 55.821 55.803 0.069 0.000 0.974 329 Q CB -0.203 28.570 28.738 0.058 0.000 1.079 329 Q HN 0.957 nan 8.270 nan 0.000 0.463 330 M N -2.204 117.438 119.600 0.069 0.000 2.700 330 M HA -0.010 4.470 4.480 0.001 0.000 0.249 330 M C 0.290 176.649 176.300 0.098 0.000 1.082 330 M CA 0.783 56.126 55.300 0.072 0.000 1.077 330 M CB -0.196 32.441 32.600 0.063 0.000 1.477 330 M HN 0.104 nan 8.290 nan 0.000 0.529 331 L N 1.515 122.802 121.223 0.106 0.000 2.131 331 L HA -0.114 4.227 4.340 0.001 0.000 0.210 331 L C 2.457 179.384 176.870 0.094 0.000 1.092 331 L CA 1.786 56.698 54.840 0.119 0.000 0.759 331 L CB -0.943 41.183 42.059 0.112 0.000 0.903 331 L HN 0.347 nan 8.230 nan 0.000 0.435 332 K N -0.281 120.163 120.400 0.073 0.000 2.097 332 K HA -0.190 4.131 4.320 0.001 0.000 0.205 332 K C 2.150 178.784 176.600 0.056 0.000 1.050 332 K CA 1.029 57.349 56.287 0.056 0.000 0.938 332 K CB -0.162 32.365 32.500 0.045 0.000 0.718 332 K HN 0.239 nan 8.250 nan 0.000 0.442 333 K N 0.735 121.173 120.400 0.064 0.000 2.001 333 K HA -0.041 4.279 4.320 0.001 0.000 0.208 333 K C 0.538 177.184 176.600 0.077 0.000 1.048 333 K CA 1.084 57.407 56.287 0.061 0.000 0.932 333 K CB 0.213 32.748 32.500 0.058 0.000 0.715 333 K HN 0.061 nan 8.250 nan 0.000 0.437 334 M N 1.613 121.282 119.600 0.114 0.000 2.066 334 M HA 0.199 4.680 4.480 0.001 0.000 0.264 334 M C -2.145 174.247 176.300 0.154 0.000 0.886 334 M CA -1.526 53.865 55.300 0.152 0.000 0.810 334 M CB 1.965 34.724 32.600 0.264 0.000 1.451 334 M HN -0.076 nan 8.290 nan 0.000 0.373 335 P HA -0.197 nan 4.420 nan 0.000 0.228 335 P C 1.005 178.313 177.300 0.014 0.000 1.151 335 P CA 1.144 64.279 63.100 0.058 0.000 0.770 335 P CB -0.019 31.698 31.700 0.030 0.000 0.786 336 Q N -0.525 119.229 119.800 -0.077 0.000 2.437 336 Q HA -0.153 4.188 4.340 0.001 0.000 0.210 336 Q C 0.438 176.239 176.000 -0.331 0.000 0.972 336 Q CA 1.260 56.913 55.803 -0.250 0.000 0.903 336 Q CB -1.036 27.456 28.738 -0.411 0.000 0.967 336 Q HN 0.394 nan 8.270 nan 0.000 0.486 337 Y N 0.952 121.320 120.300 0.114 0.000 2.751 337 Y HA 0.204 4.754 4.550 0.001 0.000 0.289 337 Y C 1.994 177.986 175.900 0.154 0.000 1.110 337 Y CA -0.570 57.635 58.100 0.175 0.000 1.251 337 Y CB 0.527 39.148 38.460 0.268 0.000 1.178 337 Y HN 0.059 nan 8.280 nan 0.000 0.540 338 Q N 1.093 121.003 119.800 0.183 0.000 2.050 338 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 338 Q C 1.888 177.967 176.000 0.132 0.000 0.980 338 Q CA 1.501 57.388 55.803 0.139 0.000 0.840 338 Q CB 0.189 28.974 28.738 0.079 0.000 0.898 338 Q HN 0.341 nan 8.270 nan 0.000 0.424 339 K N 0.728 121.198 120.400 0.116 0.000 2.001 339 K HA -0.202 4.118 4.320 0.001 0.000 0.214 339 K C 2.047 178.701 176.600 0.091 0.000 1.050 339 K CA 1.996 58.337 56.287 0.091 0.000 0.934 339 K CB -0.262 32.287 32.500 0.083 0.000 0.718 339 K HN 0.248 nan 8.250 nan 0.000 0.443 340 E N 0.769 121.047 120.200 0.129 0.000 2.051 340 E HA -0.115 4.236 4.350 0.001 0.000 0.192 340 E C 2.193 178.839 176.600 0.078 0.000 0.991 340 E CA 1.010 57.433 56.400 0.037 0.000 0.799 340 E CB -0.263 29.446 29.700 0.016 0.000 0.748 340 E HN 0.195 nan 8.360 nan 0.000 0.449 341 L N 0.412 121.750 121.223 0.193 0.000 2.046 341 L HA -0.188 4.152 4.340 0.001 0.000 0.208 341 L C 2.551 179.549 176.870 0.213 0.000 1.077 341 L CA 1.289 56.277 54.840 0.246 0.000 0.747 341 L CB -0.580 41.623 42.059 0.239 0.000 0.896 341 L HN 0.172 nan 8.230 nan 0.000 0.432 342 S N -0.135 115.658 115.700 0.154 0.000 2.400 342 S HA -0.211 4.259 4.470 0.001 0.000 0.232 342 S C 1.998 176.669 174.600 0.118 0.000 1.025 342 S CA 1.430 59.711 58.200 0.135 0.000 0.993 342 S CB -0.040 63.217 63.200 0.095 0.000 0.808 342 S HN 0.334 nan 8.310 nan 0.000 0.478 343 K N -0.838 119.596 120.400 0.056 0.000 2.103 343 K HA -0.031 4.289 4.320 0.001 0.000 0.204 343 K C 1.836 178.439 176.600 0.004 0.000 1.052 343 K CA 1.470 57.749 56.287 -0.013 0.000 0.945 343 K CB -0.276 32.171 32.500 -0.089 0.000 0.722 343 K HN 0.506 nan 8.250 nan 0.000 0.443 344 Y N 0.389 120.734 120.300 0.075 0.000 2.242 344 Y HA -0.212 4.338 4.550 0.001 0.000 0.291 344 Y C 2.842 178.805 175.900 0.104 0.000 1.137 344 Y CA 1.125 59.275 58.100 0.082 0.000 1.181 344 Y CB -0.194 38.273 38.460 0.012 0.000 0.989 344 Y HN 0.043 nan 8.280 nan 0.000 0.527 345 S N -0.773 115.088 115.700 0.269 0.000 2.370 345 S HA -0.210 4.260 4.470 0.001 0.000 0.226 345 S C 2.120 176.847 174.600 0.211 0.000 1.033 345 S CA 1.963 60.335 58.200 0.287 0.000 1.011 345 S CB -0.533 62.865 63.200 0.331 0.000 0.852 345 S HN 0.481 nan 8.310 nan 0.000 0.457 346 T N 1.136 115.715 114.554 0.043 0.000 2.674 346 T HA -0.094 4.256 4.350 0.001 0.000 0.265 346 T C 1.526 176.082 174.700 -0.241 0.000 1.039 346 T CA 1.473 63.425 62.100 -0.247 0.000 1.150 346 T CB -0.474 68.214 68.868 -0.300 0.000 0.864 346 T HN 0.546 nan 8.240 nan 0.000 0.427 347 H N 0.262 119.384 119.070 0.087 0.000 2.529 347 H HA 0.231 4.788 4.556 0.001 0.000 0.277 347 H C 2.191 177.583 175.328 0.106 0.000 0.999 347 H CA 0.439 56.583 56.048 0.159 0.000 1.256 347 H CB -0.120 29.748 29.762 0.177 0.000 1.402 347 H HN 0.296 nan 8.280 nan 0.000 0.566 348 L N -0.349 120.966 121.223 0.153 0.000 2.131 348 L HA -0.128 4.213 4.340 0.001 0.000 0.206 348 L C 2.279 179.137 176.870 -0.020 0.000 1.087 348 L CA 0.995 55.865 54.840 0.051 0.000 0.767 348 L CB -0.231 41.838 42.059 0.016 0.000 0.917 348 L HN 0.233 nan 8.230 nan 0.000 0.441 349 H N -1.243 117.809 119.070 -0.029 0.000 2.395 349 H HA -0.159 4.397 4.556 0.001 0.000 0.299 349 H C 1.873 177.225 175.328 0.040 0.000 1.070 349 H CA 1.349 57.377 56.048 -0.034 0.000 1.356 349 H CB 0.156 29.757 29.762 -0.268 0.000 1.401 349 H HN 0.072 nan 8.280 nan 0.000 0.524 350 L N 0.279 121.565 121.223 0.105 0.000 2.093 350 L HA -0.022 4.318 4.340 0.001 0.000 0.208 350 L C 2.262 179.227 176.870 0.158 0.000 1.085 350 L CA 1.580 56.394 54.840 -0.044 0.000 0.755 350 L CB -0.675 41.270 42.059 -0.190 0.000 0.904 350 L HN 0.251 nan 8.230 nan 0.000 0.435 351 A N -1.108 121.855 122.820 0.239 0.000 1.929 351 A HA -0.205 4.115 4.320 0.001 0.000 0.216 351 A C 2.315 179.971 177.584 0.120 0.000 1.176 351 A CA 1.474 53.628 52.037 0.194 0.000 0.628 351 A CB -0.598 18.424 19.000 0.038 0.000 0.816 351 A HN 0.562 nan 8.150 nan 0.000 0.444 352 E N -0.473 119.785 120.200 0.096 0.000 2.150 352 E HA -0.230 4.121 4.350 0.001 0.000 0.193 352 E C 1.394 178.083 176.600 0.148 0.000 0.985 352 E CA 1.167 57.621 56.400 0.090 0.000 0.814 352 E CB -0.088 29.640 29.700 0.047 0.000 0.752 352 E HN 0.496 nan 8.360 nan 0.000 0.466 353 D N -0.250 120.259 120.400 0.182 0.000 2.117 353 D HA -0.102 4.539 4.640 0.001 0.000 0.198 353 D C 1.855 178.302 176.300 0.246 0.000 0.982 353 D CA 0.701 54.846 54.000 0.242 0.000 0.828 353 D CB -0.277 40.674 40.800 0.252 0.000 0.967 353 D HN 0.239 nan 8.370 nan 0.000 0.464 354 C N 0.355 119.752 119.300 0.161 0.000 2.429 354 C HA -0.084 4.376 4.460 0.001 0.000 0.277 354 C C 2.617 177.735 174.990 0.213 0.000 1.262 354 C CA 0.488 59.601 59.018 0.158 0.000 1.733 354 C CB -0.700 27.126 27.740 0.144 0.000 2.010 354 C HN 0.408 nan 8.230 nan 0.000 0.483 355 M N 0.583 120.287 119.600 0.174 0.000 2.394 355 M HA -0.063 4.418 4.480 0.001 0.000 0.264 355 M C 2.111 178.534 176.300 0.206 0.000 1.073 355 M CA 1.214 56.620 55.300 0.177 0.000 1.111 355 M CB -1.195 31.468 32.600 0.105 0.000 1.401 355 M HN 0.477 nan 8.290 nan 0.000 0.448 356 K N -0.725 119.795 120.400 0.200 0.000 2.228 356 K HA -0.150 4.170 4.320 0.001 0.000 0.202 356 K C 1.411 178.064 176.600 0.087 0.000 1.051 356 K CA 1.173 57.543 56.287 0.139 0.000 0.960 356 K CB 0.114 32.700 32.500 0.144 0.000 0.743 356 K HN 0.297 nan 8.250 nan 0.000 0.458 357 H N -1.908 117.231 119.070 0.115 0.000 2.562 357 H HA -0.000 4.556 4.556 0.001 0.000 0.267 357 H C 1.159 176.549 175.328 0.103 0.000 0.959 357 H CA 0.955 57.062 56.048 0.098 0.000 1.204 357 H CB 0.194 30.020 29.762 0.107 0.000 1.430 357 H HN 0.236 nan 8.280 nan 0.000 0.545 358 Y N 1.143 121.515 120.300 0.120 0.000 2.201 358 Y HA 0.028 4.579 4.550 0.001 0.000 0.292 358 Y C 0.589 176.501 175.900 0.019 0.000 1.119 358 Y CA 0.318 58.451 58.100 0.055 0.000 1.127 358 Y CB 0.136 38.627 38.460 0.051 0.000 1.019 358 Y HN -0.019 nan 8.280 nan 0.000 0.514 359 Q N 1.742 121.566 119.800 0.041 0.000 2.269 359 Q HA 0.228 4.569 4.340 0.001 0.000 0.300 359 Q C 0.825 176.735 176.000 -0.150 0.000 1.070 359 Q CA 1.435 57.198 55.803 -0.066 0.000 0.957 359 Q CB 0.272 29.046 28.738 0.060 0.000 1.131 359 Q HN 0.821 nan 8.270 nan 0.000 0.377 360 G N 2.523 111.206 108.800 -0.195 0.000 3.138 360 G HA2 -0.312 3.649 3.960 0.001 0.000 0.247 360 G HA3 -0.312 3.649 3.960 0.001 0.000 0.247 360 G C 0.900 175.685 174.900 -0.193 0.000 1.642 360 G CA 0.110 45.119 45.100 -0.151 0.000 1.087 360 G HN 0.496 nan 8.290 nan 0.000 0.558 361 T N 1.206 115.660 114.554 -0.167 0.000 2.732 361 T HA 0.066 4.416 4.350 0.001 0.000 0.261 361 T C 2.502 177.068 174.700 -0.224 0.000 1.040 361 T CA 2.448 64.457 62.100 -0.152 0.000 1.145 361 T CB -0.449 68.362 68.868 -0.094 0.000 0.866 361 T HN 0.572 nan 8.240 nan 0.000 0.427 362 V N 2.465 122.213 119.914 -0.277 0.000 2.469 362 V HA -0.194 3.926 4.120 0.001 0.000 0.251 362 V C 2.470 178.293 176.094 -0.453 0.000 1.064 362 V CA 1.696 63.773 62.300 -0.372 0.000 1.066 362 V CB -0.631 31.039 31.823 -0.256 0.000 0.667 362 V HN 0.496 nan 8.190 nan 0.000 0.461 363 D N 0.582 120.555 120.400 -0.711 0.000 2.092 363 D HA -0.246 4.394 4.640 0.001 0.000 0.193 363 D C 2.259 178.420 176.300 -0.233 0.000 0.994 363 D CA 1.888 55.475 54.000 -0.688 0.000 0.828 363 D CB -0.107 40.298 40.800 -0.658 0.000 0.963 363 D HN 0.459 nan 8.370 nan 0.000 0.450 364 K N 0.162 120.447 120.400 -0.192 0.000 2.057 364 K HA -0.126 4.194 4.320 0.001 0.000 0.207 364 K C 2.554 179.111 176.600 -0.071 0.000 1.049 364 K CA 0.798 57.026 56.287 -0.097 0.000 0.931 364 K CB -0.195 32.254 32.500 -0.085 0.000 0.714 364 K HN 0.198 nan 8.250 nan 0.000 0.440 365 L N 0.642 121.799 121.223 -0.110 0.000 2.046 365 L HA -0.259 4.081 4.340 0.001 0.000 0.208 365 L C 2.784 179.645 176.870 -0.015 0.000 1.077 365 L CA 1.243 56.039 54.840 -0.074 0.000 0.747 365 L CB -0.660 41.303 42.059 -0.160 0.000 0.896 365 L HN 0.356 nan 8.230 nan 0.000 0.432 366 C N -0.148 119.146 119.300 -0.011 0.000 2.425 366 C HA -0.135 4.325 4.460 0.001 0.000 0.277 366 C C 2.918 177.957 174.990 0.082 0.000 1.280 366 C CA 0.584 59.649 59.018 0.078 0.000 1.744 366 C CB -1.032 26.799 27.740 0.152 0.000 1.989 366 C HN 0.446 nan 8.230 nan 0.000 0.491 367 R N 0.330 120.868 120.500 0.063 0.000 2.091 367 R HA -0.122 4.218 4.340 0.001 0.000 0.238 367 R C 1.999 178.331 176.300 0.055 0.000 1.136 367 R CA 1.516 57.654 56.100 0.063 0.000 0.959 367 R CB -0.470 29.857 30.300 0.045 0.000 0.856 367 R HN 0.431 nan 8.270 nan 0.000 0.437 368 V N 0.918 120.856 119.914 0.040 0.000 2.407 368 V HA -0.136 3.985 4.120 0.001 0.000 0.245 368 V C 1.984 178.104 176.094 0.045 0.000 1.041 368 V CA 1.510 63.833 62.300 0.038 0.000 1.040 368 V CB -0.359 31.478 31.823 0.024 0.000 0.671 368 V HN 0.302 nan 8.190 nan 0.000 0.455 369 E N -0.114 120.115 120.200 0.047 0.000 2.085 369 E HA -0.252 4.098 4.350 0.001 0.000 0.194 369 E C 2.375 178.996 176.600 0.034 0.000 0.994 369 E CA 1.256 57.678 56.400 0.037 0.000 0.801 369 E CB -0.141 29.593 29.700 0.057 0.000 0.743 369 E HN 0.530 nan 8.360 nan 0.000 0.453 370 Q N 0.766 120.608 119.800 0.070 0.000 2.084 370 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 370 Q C 1.741 177.798 176.000 0.095 0.000 0.978 370 Q CA 1.140 57.004 55.803 0.101 0.000 0.844 370 Q CB -0.319 28.496 28.738 0.128 0.000 0.898 370 Q HN 0.283 nan 8.270 nan 0.000 0.426 371 D N 0.334 120.779 120.400 0.076 0.000 2.182 371 D HA -0.097 4.543 4.640 0.001 0.000 0.201 371 D C 2.025 178.362 176.300 0.063 0.000 0.986 371 D CA 0.720 54.761 54.000 0.069 0.000 0.847 371 D CB -0.043 40.792 40.800 0.059 0.000 0.942 371 D HN 0.215 nan 8.370 nan 0.000 0.467 372 L N 0.046 121.301 121.223 0.052 0.000 2.162 372 L HA 0.050 4.390 4.340 0.001 0.000 0.205 372 L C 2.345 179.232 176.870 0.030 0.000 1.086 372 L CA 0.800 55.662 54.840 0.037 0.000 0.778 372 L CB -0.234 41.843 42.059 0.031 0.000 0.928 372 L HN -0.055 nan 8.230 nan 0.000 0.446 373 A N -0.796 122.036 122.820 0.020 0.000 2.067 373 A HA -0.064 4.257 4.320 0.001 0.000 0.217 373 A C 2.152 179.880 177.584 0.239 0.000 1.156 373 A CA 1.024 53.066 52.037 0.008 0.000 0.683 373 A CB -0.087 18.778 19.000 -0.225 0.000 0.808 373 A HN 0.260 nan 8.150 nan 0.000 0.455 374 M N -2.500 117.218 119.600 0.197 0.000 2.567 374 M HA 0.196 4.676 4.480 0.001 0.000 0.261 374 M C 1.708 178.080 176.300 0.119 0.000 1.180 374 M CA 1.092 56.509 55.300 0.195 0.000 1.143 374 M CB -0.787 31.910 32.600 0.163 0.000 1.319 374 M HN 0.718 nan 8.290 nan 0.000 0.490 375 G N 1.568 110.420 108.800 0.087 0.000 2.205 375 G HA2 -0.246 3.714 3.960 0.001 0.000 0.261 375 G HA3 -0.246 3.714 3.960 0.001 0.000 0.261 375 G C 0.415 175.344 174.900 0.048 0.000 0.980 375 G CA 0.860 45.992 45.100 0.055 0.000 0.632 375 G HN 0.600 nan 8.290 nan 0.000 0.533 376 T N -1.593 112.996 114.554 0.058 0.000 2.887 376 T HA 0.661 5.011 4.350 0.001 0.000 0.292 376 T C -0.134 174.599 174.700 0.054 0.000 1.087 376 T CA 0.180 62.309 62.100 0.048 0.000 1.009 376 T CB 2.587 71.481 68.868 0.042 0.000 1.203 376 T HN 0.410 nan 8.240 nan 0.000 0.518 377 D N 0.342 120.769 120.400 0.045 0.000 2.475 377 D HA 0.506 5.147 4.640 0.001 0.000 0.286 377 D C 1.691 178.020 176.300 0.049 0.000 1.205 377 D CA -0.260 53.769 54.000 0.048 0.000 1.092 377 D CB -0.228 40.596 40.800 0.039 0.000 1.147 377 D HN 0.678 nan 8.370 nan 0.000 0.575 378 A N -1.076 121.772 122.820 0.046 0.000 2.066 378 A HA -0.049 4.271 4.320 0.001 0.000 0.218 378 A C 1.527 179.130 177.584 0.032 0.000 1.157 378 A CA 1.085 53.149 52.037 0.045 0.000 0.670 378 A CB -0.550 18.477 19.000 0.046 0.000 0.804 378 A HN 0.448 nan 8.150 nan 0.000 0.453 379 E N -1.401 118.815 120.200 0.027 0.000 2.476 379 E HA 0.344 4.695 4.350 0.001 0.000 0.196 379 E C 0.974 177.584 176.600 0.017 0.000 1.029 379 E CA 0.561 56.972 56.400 0.018 0.000 0.896 379 E CB 0.178 29.887 29.700 0.015 0.000 1.012 379 E HN 0.630 nan 8.360 nan 0.000 0.475 380 G N 1.217 110.030 108.800 0.023 0.000 2.147 380 G HA2 -0.344 3.617 3.960 0.001 0.000 0.244 380 G HA3 -0.344 3.617 3.960 0.001 0.000 0.244 380 G C -0.025 174.887 174.900 0.020 0.000 1.005 380 G CA 0.250 45.362 45.100 0.021 0.000 0.713 380 G HN 0.292 nan 8.290 nan 0.000 0.515 381 E N 0.324 120.537 120.200 0.021 0.000 2.134 381 E HA 0.473 4.824 4.350 0.001 0.000 0.278 381 E C 0.749 177.363 176.600 0.023 0.000 0.959 381 E CA -0.807 55.605 56.400 0.019 0.000 0.783 381 E CB 0.535 30.245 29.700 0.017 0.000 1.095 381 E HN 0.293 nan 8.360 nan 0.000 0.399 382 K N 3.522 123.935 120.400 0.020 0.000 2.591 382 K HA -0.062 4.258 4.320 0.001 0.000 0.280 382 K C -0.058 176.556 176.600 0.024 0.000 0.964 382 K CA -0.110 56.190 56.287 0.022 0.000 1.014 382 K CB 0.415 32.925 32.500 0.017 0.000 0.877 382 K HN 0.463 nan 8.250 nan 0.000 0.502 383 I N 5.004 125.590 120.570 0.027 0.000 2.441 383 I HA 0.022 4.192 4.170 0.001 0.000 0.287 383 I C 0.323 176.457 176.117 0.028 0.000 1.049 383 I CA -0.113 61.206 61.300 0.031 0.000 1.381 383 I CB 0.974 38.996 38.000 0.038 0.000 1.409 383 I HN 0.573 nan 8.210 nan 0.000 0.523 384 K N 5.079 125.497 120.400 0.029 0.000 2.316 384 K HA 0.226 4.547 4.320 0.001 0.000 0.267 384 K C -0.467 176.154 176.600 0.035 0.000 1.025 384 K CA -0.595 55.709 56.287 0.028 0.000 0.896 384 K CB 0.952 33.465 32.500 0.022 0.000 1.124 384 K HN 0.523 nan 8.250 nan 0.000 0.451 385 D N 3.328 123.753 120.400 0.041 0.000 3.617 385 D HA -0.111 4.529 4.640 0.001 0.000 0.226 385 D C -1.725 174.617 176.300 0.069 0.000 1.125 385 D CA 0.006 54.038 54.000 0.053 0.000 1.083 385 D CB 0.090 40.912 40.800 0.037 0.000 0.833 385 D HN 0.436 nan 8.370 nan 0.000 0.399 386 P HA -0.154 nan 4.420 nan 0.000 0.217 386 P C 1.788 179.144 177.300 0.094 0.000 1.150 386 P CA 0.917 64.104 63.100 0.144 0.000 0.832 386 P CB -0.006 31.858 31.700 0.272 0.000 0.787 387 M N -0.807 118.834 119.600 0.068 0.000 2.192 387 M HA -0.206 4.275 4.480 0.001 0.000 0.259 387 M C 1.993 178.259 176.300 -0.056 0.000 1.071 387 M CA 1.635 56.887 55.300 -0.081 0.000 1.082 387 M CB -0.467 32.082 32.600 -0.085 0.000 1.373 387 M HN -0.274 nan 8.290 nan 0.000 0.408 388 R N -0.495 119.999 120.500 -0.010 0.000 2.091 388 R HA -0.068 4.273 4.340 0.001 0.000 0.238 388 R C 2.020 178.316 176.300 -0.007 0.000 1.136 388 R CA 1.773 57.870 56.100 -0.004 0.000 0.959 388 R CB -1.155 29.150 30.300 0.009 0.000 0.856 388 R HN 0.544 nan 8.270 nan 0.000 0.437 389 A N -0.279 122.540 122.820 -0.003 0.000 2.081 389 A HA 0.096 4.416 4.320 0.001 0.000 0.214 389 A C 2.185 179.759 177.584 -0.016 0.000 1.158 389 A CA 0.250 52.286 52.037 -0.002 0.000 0.724 389 A CB -0.062 18.945 19.000 0.011 0.000 0.826 389 A HN 0.164 nan 8.150 nan 0.000 0.463 390 I N -0.605 119.941 120.570 -0.040 0.000 2.333 390 I HA -0.149 4.021 4.170 0.001 0.000 0.246 390 I C 2.268 178.347 176.117 -0.065 0.000 1.106 390 I CA 0.747 62.004 61.300 -0.072 0.000 1.411 390 I CB -0.204 37.702 38.000 -0.156 0.000 1.082 390 I HN 0.119 nan 8.210 nan 0.000 0.420 391 V N 1.813 121.691 119.914 -0.060 0.000 2.287 391 V HA -0.189 3.932 4.120 0.001 0.000 0.248 391 V C -0.319 175.794 176.094 0.032 0.000 1.053 391 V CA 2.234 64.535 62.300 0.003 0.000 1.027 391 V CB -1.974 29.866 31.823 0.029 0.000 0.646 391 V HN 0.316 nan 8.190 nan 0.000 0.447 392 P HA -0.120 nan 4.420 nan 0.000 0.218 392 P C 1.802 179.102 177.300 -0.001 0.000 1.148 392 P CA 1.511 64.614 63.100 0.005 0.000 0.822 392 P CB -0.017 31.682 31.700 -0.002 0.000 0.784 393 I N -1.314 119.253 120.570 -0.006 0.000 2.233 393 I HA -0.180 3.990 4.170 0.001 0.000 0.243 393 I C 2.161 178.277 176.117 -0.002 0.000 1.093 393 I CA 1.188 62.483 61.300 -0.008 0.000 1.380 393 I CB -0.523 37.469 38.000 -0.013 0.000 1.067 393 I HN -0.115 nan 8.210 nan 0.000 0.413 394 L N 0.223 121.447 121.223 0.003 0.000 2.191 394 L HA -0.193 4.147 4.340 0.001 0.000 0.212 394 L C 2.237 179.121 176.870 0.023 0.000 1.103 394 L CA 1.094 55.943 54.840 0.016 0.000 0.769 394 L CB -0.375 41.699 42.059 0.025 0.000 0.908 394 L HN 0.312 nan 8.230 nan 0.000 0.438 395 L N -1.158 120.075 121.223 0.017 0.000 2.509 395 L HA 0.041 4.382 4.340 0.001 0.000 0.222 395 L C 0.618 177.481 176.870 -0.012 0.000 1.123 395 L CA -0.124 54.712 54.840 -0.006 0.000 0.856 395 L CB -0.136 41.910 42.059 -0.021 0.000 0.985 395 L HN 0.117 nan 8.230 nan 0.000 0.456 396 D N 0.790 121.186 120.400 -0.007 0.000 2.339 396 D HA 0.126 4.766 4.640 0.001 0.000 0.256 396 D C 0.820 177.116 176.300 -0.007 0.000 1.214 396 D CA 0.112 54.105 54.000 -0.010 0.000 0.877 396 D CB 1.881 42.674 40.800 -0.012 0.000 1.111 396 D HN 0.097 nan 8.370 nan 0.000 0.478 397 A N 4.368 127.182 122.820 -0.010 0.000 2.235 397 A HA -0.077 4.244 4.320 0.001 0.000 0.208 397 A C 1.392 178.972 177.584 -0.007 0.000 1.172 397 A CA 0.264 52.297 52.037 -0.007 0.000 0.786 397 A CB -0.047 18.947 19.000 -0.010 0.000 0.804 397 A HN 0.499 nan 8.150 nan 0.000 0.479 398 N N -0.385 118.309 118.700 -0.010 0.000 2.336 398 N HA 0.095 4.836 4.740 0.001 0.000 0.189 398 N C -0.168 175.337 175.510 -0.008 0.000 1.113 398 N CA 0.309 53.351 53.050 -0.012 0.000 0.858 398 N CB 0.488 38.963 38.487 -0.020 0.000 0.970 398 N HN 0.207 nan 8.380 nan 0.000 0.471 399 V N 1.677 121.590 119.914 -0.001 0.000 2.439 399 V HA 0.196 4.316 4.120 0.001 0.000 0.282 399 V C 0.629 176.740 176.094 0.028 0.000 1.039 399 V CA -0.975 61.331 62.300 0.010 0.000 0.913 399 V CB 1.356 33.185 31.823 0.009 0.000 0.983 399 V HN 0.204 nan 8.190 nan 0.000 0.460 400 S N 3.154 118.881 115.700 0.046 0.000 2.579 400 S HA 0.053 4.523 4.470 0.001 0.000 0.275 400 S C 1.291 175.947 174.600 0.093 0.000 1.345 400 S CA 0.212 58.448 58.200 0.060 0.000 1.031 400 S CB 1.059 64.300 63.200 0.069 0.000 0.892 400 S HN 0.751 nan 8.310 nan 0.000 0.529 401 T N 1.942 116.557 114.554 0.101 0.000 2.665 401 T HA -0.168 4.182 4.350 0.001 0.000 0.268 401 T C 1.224 176.069 174.700 0.242 0.000 1.035 401 T CA 2.094 64.283 62.100 0.148 0.000 1.151 401 T CB -0.788 68.177 68.868 0.162 0.000 0.862 401 T HN 0.726 nan 8.240 nan 0.000 0.438 402 Y N 1.043 121.353 120.300 0.016 0.000 2.242 402 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 402 Y C 2.590 178.502 175.900 0.020 0.000 1.137 402 Y CA 0.387 58.495 58.100 0.013 0.000 1.181 402 Y CB 0.014 38.481 38.460 0.012 0.000 0.989 402 Y HN 0.173 nan 8.280 nan 0.000 0.527 403 D N 0.100 120.620 120.400 0.199 0.000 2.117 403 D HA -0.133 4.507 4.640 0.001 0.000 0.198 403 D C 1.838 178.190 176.300 0.086 0.000 0.982 403 D CA 1.206 55.299 54.000 0.155 0.000 0.828 403 D CB -0.151 40.748 40.800 0.164 0.000 0.967 403 D HN 0.281 nan 8.370 nan 0.000 0.464 404 K N 0.235 120.675 120.400 0.066 0.000 2.097 404 K HA -0.054 4.267 4.320 0.001 0.000 0.206 404 K C 2.212 178.808 176.600 -0.008 0.000 1.049 404 K CA 0.611 56.914 56.287 0.025 0.000 0.933 404 K CB 0.008 32.524 32.500 0.027 0.000 0.717 404 K HN 0.192 nan 8.250 nan 0.000 0.442 405 I N 0.629 121.190 120.570 -0.014 0.000 2.353 405 I HA -0.233 3.937 4.170 0.001 0.000 0.248 405 I C 2.157 178.220 176.117 -0.090 0.000 1.119 405 I CA 1.056 62.313 61.300 -0.071 0.000 1.417 405 I CB -0.140 37.785 38.000 -0.125 0.000 1.078 405 I HN 0.114 nan 8.210 nan 0.000 0.421 406 R N 0.383 120.846 120.500 -0.062 0.000 2.120 406 R HA -0.107 4.233 4.340 0.001 0.000 0.234 406 R C 2.199 178.463 176.300 -0.060 0.000 1.123 406 R CA 1.078 57.141 56.100 -0.062 0.000 0.975 406 R CB -0.167 30.111 30.300 -0.036 0.000 0.866 406 R HN 0.252 nan 8.270 nan 0.000 0.446 407 I N 0.797 121.346 120.570 -0.035 0.000 2.252 407 I HA -0.207 3.963 4.170 0.001 0.000 0.245 407 I C 2.241 178.316 176.117 -0.071 0.000 1.102 407 I CA 1.451 62.730 61.300 -0.035 0.000 1.385 407 I CB -0.603 37.386 38.000 -0.019 0.000 1.064 407 I HN 0.164 nan 8.210 nan 0.000 0.414 408 I N 0.225 120.735 120.570 -0.100 0.000 2.286 408 I HA -0.270 3.901 4.170 0.001 0.000 0.245 408 I C 2.532 178.520 176.117 -0.214 0.000 1.104 408 I CA 0.985 62.212 61.300 -0.122 0.000 1.397 408 I CB -0.214 37.715 38.000 -0.118 0.000 1.072 408 I HN 0.134 nan 8.210 nan 0.000 0.417 409 L N 0.228 121.264 121.223 -0.312 0.000 2.042 409 L HA -0.234 4.106 4.340 0.001 0.000 0.210 409 L C 2.513 178.688 176.870 -1.159 0.000 1.076 409 L CA 1.420 55.847 54.840 -0.687 0.000 0.749 409 L CB -0.450 41.374 42.059 -0.392 0.000 0.893 409 L HN 0.277 nan 8.230 nan 0.000 0.432 410 L N -1.723 119.208 121.223 -0.487 0.000 2.093 410 L HA -0.246 4.094 4.340 0.001 0.000 0.208 410 L C 2.576 179.333 176.870 -0.189 0.000 1.085 410 L CA 1.161 55.851 54.840 -0.250 0.000 0.755 410 L CB -0.581 41.427 42.059 -0.085 0.000 0.904 410 L HN 0.228 nan 8.230 nan 0.000 0.435 411 Y N 0.664 120.812 120.300 -0.254 0.000 2.224 411 Y HA -0.197 4.353 4.550 0.001 0.000 0.289 411 Y C 2.323 178.110 175.900 -0.188 0.000 1.146 411 Y CA 1.420 59.418 58.100 -0.170 0.000 1.182 411 Y CB -0.046 38.329 38.460 -0.142 0.000 0.983 411 Y HN 0.031 nan 8.280 nan 0.000 0.524 412 I N -0.675 119.746 120.570 -0.249 0.000 2.546 412 I HA -0.259 3.911 4.170 0.001 0.000 0.255 412 I C 1.638 177.635 176.117 -0.200 0.000 1.163 412 I CA 1.101 62.238 61.300 -0.272 0.000 1.457 412 I CB -0.432 37.402 38.000 -0.277 0.000 1.092 412 I HN 0.220 nan 8.210 nan 0.000 0.434 413 F N -0.244 119.639 119.950 -0.112 0.000 2.367 413 F HA -0.122 4.406 4.527 0.001 0.000 0.298 413 F C 2.349 178.075 175.800 -0.124 0.000 1.094 413 F CA 0.067 58.001 58.000 -0.110 0.000 1.409 413 F CB -0.022 38.910 39.000 -0.113 0.000 1.064 413 F HN 0.040 nan 8.300 nan 0.000 0.528 414 L N 0.917 122.121 121.223 -0.030 0.000 2.005 414 L HA -0.131 4.209 4.340 0.001 0.000 0.207 414 L C 2.123 178.901 176.870 -0.153 0.000 1.072 414 L CA 1.877 56.661 54.840 -0.094 0.000 0.744 414 L CB -0.551 41.411 42.059 -0.161 0.000 0.895 414 L HN 0.044 nan 8.230 nan 0.000 0.433 415 K N 0.380 120.597 120.400 -0.305 0.000 2.439 415 K HA -0.092 4.228 4.320 0.001 0.000 0.197 415 K C 0.581 177.110 176.600 -0.118 0.000 1.041 415 K CA 0.084 56.216 56.287 -0.259 0.000 0.970 415 K CB -0.552 31.701 32.500 -0.411 0.000 0.773 415 K HN 0.410 nan 8.250 nan 0.000 0.479 416 N N 0.581 119.245 118.700 -0.061 0.000 2.746 416 N HA -0.160 4.580 4.740 0.001 0.000 0.250 416 N C -0.422 175.092 175.510 0.006 0.000 1.055 416 N CA 1.303 54.358 53.050 0.007 0.000 0.699 416 N CB -1.239 37.249 38.487 0.002 0.000 0.919 416 N HN 0.479 nan 8.380 nan 0.000 0.548 417 G N -0.284 108.517 108.800 0.001 0.000 2.788 417 G HA2 0.062 4.022 3.960 0.001 0.000 0.686 417 G HA3 0.062 4.022 3.960 0.001 0.000 0.686 417 G C -0.284 174.606 174.900 -0.017 0.000 1.147 417 G CA -0.291 44.811 45.100 0.002 0.000 0.755 417 G HN 1.036 nan 8.290 nan 0.000 0.634 418 I N -1.587 118.983 120.570 -0.001 0.000 3.145 418 I HA 0.930 5.101 4.170 0.001 0.000 0.313 418 I C 0.589 176.715 176.117 0.013 0.000 1.122 418 I CA -0.717 60.593 61.300 0.016 0.000 0.987 418 I CB 2.228 40.267 38.000 0.066 0.000 1.236 418 I HN 0.959 nan 8.210 nan 0.000 0.453 419 T N -1.352 113.211 114.554 0.016 0.000 2.899 419 T HA 0.167 4.517 4.350 0.001 0.000 0.295 419 T C 0.822 175.524 174.700 0.004 0.000 1.033 419 T CA -0.034 62.071 62.100 0.009 0.000 1.084 419 T CB 1.620 70.493 68.868 0.009 0.000 0.979 419 T HN 0.854 nan 8.240 nan 0.000 0.532 420 E N 0.786 120.987 120.200 0.002 0.000 2.136 420 E HA -0.257 4.094 4.350 0.001 0.000 0.202 420 E C 1.864 178.462 176.600 -0.003 0.000 1.019 420 E CA 2.058 58.457 56.400 -0.001 0.000 0.819 420 E CB -0.325 29.375 29.700 0.001 0.000 0.739 420 E HN 0.887 nan 8.360 nan 0.000 0.458 421 E N 0.251 120.450 120.200 -0.001 0.000 2.012 421 E HA -0.201 4.149 4.350 0.001 0.000 0.197 421 E C 1.740 178.332 176.600 -0.013 0.000 1.007 421 E CA 2.015 58.413 56.400 -0.004 0.000 0.816 421 E CB -0.572 29.128 29.700 -0.001 0.000 0.762 421 E HN 0.278 nan 8.360 nan 0.000 0.451 422 N N 0.152 118.845 118.700 -0.012 0.000 2.205 422 N HA -0.130 4.611 4.740 0.001 0.000 0.186 422 N C 1.740 177.223 175.510 -0.045 0.000 1.015 422 N CA 0.959 53.993 53.050 -0.027 0.000 0.862 422 N CB -0.309 38.182 38.487 0.006 0.000 0.986 422 N HN 0.217 nan 8.380 nan 0.000 0.429 423 L N 0.494 121.702 121.223 -0.024 0.000 2.017 423 L HA -0.141 4.199 4.340 0.001 0.000 0.208 423 L C 1.274 178.120 176.870 -0.040 0.000 1.073 423 L CA 1.393 56.213 54.840 -0.032 0.000 0.745 423 L CB -0.246 41.801 42.059 -0.019 0.000 0.894 423 L HN 0.209 nan 8.230 nan 0.000 0.432 424 N N -0.102 118.583 118.700 -0.025 0.000 2.453 424 N HA -0.160 4.581 4.740 0.001 0.000 0.183 424 N C 1.669 177.168 175.510 -0.017 0.000 1.041 424 N CA 0.654 53.695 53.050 -0.015 0.000 0.900 424 N CB -0.053 38.432 38.487 -0.003 0.000 0.961 424 N HN 0.181 nan 8.380 nan 0.000 0.443 425 K N 0.979 121.350 120.400 -0.047 0.000 2.137 425 K HA 0.150 4.471 4.320 0.001 0.000 0.202 425 K C 1.952 178.449 176.600 -0.172 0.000 1.052 425 K CA 0.292 56.533 56.287 -0.076 0.000 0.961 425 K CB -0.221 32.212 32.500 -0.113 0.000 0.741 425 K HN 0.194 nan 8.250 nan 0.000 0.452 426 L N 0.248 121.358 121.223 -0.188 0.000 2.109 426 L HA -0.070 4.271 4.340 0.001 0.000 0.207 426 L C 2.300 179.121 176.870 -0.081 0.000 1.086 426 L CA 0.844 55.554 54.840 -0.217 0.000 0.760 426 L CB -0.242 41.694 42.059 -0.205 0.000 0.910 426 L HN 0.069 nan 8.230 nan 0.000 0.437 427 I N -0.619 119.928 120.570 -0.039 0.000 2.286 427 I HA -0.276 3.894 4.170 0.001 0.000 0.245 427 I C 2.576 178.717 176.117 0.039 0.000 1.104 427 I CA 1.078 62.377 61.300 -0.002 0.000 1.397 427 I CB -0.199 37.798 38.000 -0.006 0.000 1.072 427 I HN 0.354 nan 8.210 nan 0.000 0.417 428 Q N 0.207 120.045 119.800 0.063 0.000 2.364 428 Q HA -0.205 4.136 4.340 0.001 0.000 0.209 428 Q C 2.014 178.089 176.000 0.126 0.000 0.977 428 Q CA 1.251 57.106 55.803 0.087 0.000 0.885 428 Q CB 0.048 28.841 28.738 0.091 0.000 0.941 428 Q HN 0.622 nan 8.270 nan 0.000 0.464 429 H N -1.434 117.616 119.070 -0.034 0.000 2.343 429 H HA 0.035 4.591 4.556 0.001 0.000 0.303 429 H C 1.823 177.132 175.328 -0.031 0.000 1.068 429 H CA 0.761 56.787 56.048 -0.037 0.000 1.359 429 H CB 0.298 30.029 29.762 -0.052 0.000 1.402 429 H HN 0.364 nan 8.280 nan 0.000 0.515 430 A N 0.696 123.576 122.820 0.100 0.000 2.121 430 A HA -0.105 4.215 4.320 0.001 0.000 0.218 430 A C 0.842 178.443 177.584 0.028 0.000 1.154 430 A CA 0.333 52.397 52.037 0.045 0.000 0.679 430 A CB 0.012 19.027 19.000 0.024 0.000 0.795 430 A HN 0.404 nan 8.150 nan 0.000 0.458 431 Q N -0.724 119.092 119.800 0.027 0.000 2.443 431 Q HA -0.194 4.147 4.340 0.001 0.000 0.337 431 Q C -0.226 175.786 176.000 0.021 0.000 1.401 431 Q CA 1.411 57.223 55.803 0.016 0.000 0.943 431 Q CB -2.041 26.699 28.738 0.003 0.000 1.177 431 Q HN 0.935 nan 8.270 nan 0.000 0.394 432 I N -2.884 117.702 120.570 0.026 0.000 2.607 432 I HA 0.677 4.847 4.170 0.001 0.000 0.305 432 I C -2.002 174.135 176.117 0.033 0.000 0.995 432 I CA -2.825 58.496 61.300 0.035 0.000 1.148 432 I CB 1.521 39.547 38.000 0.043 0.000 1.323 432 I HN -0.179 nan 8.210 nan 0.000 0.461 433 P HA 0.220 nan 4.420 nan 0.000 0.268 433 P C -2.198 175.125 177.300 0.038 0.000 1.205 433 P CA -0.942 62.180 63.100 0.036 0.000 0.771 433 P CB 0.013 31.738 31.700 0.041 0.000 0.858 434 P HA -0.212 nan 4.420 nan 0.000 0.216 434 P C 1.364 178.687 177.300 0.038 0.000 1.150 434 P CA 1.305 64.424 63.100 0.031 0.000 0.843 434 P CB -0.033 31.684 31.700 0.028 0.000 0.787 435 E N -0.456 119.771 120.200 0.044 0.000 2.209 435 E HA -0.220 4.131 4.350 0.001 0.000 0.196 435 E C 1.171 177.808 176.600 0.063 0.000 0.993 435 E CA 1.168 57.599 56.400 0.053 0.000 0.819 435 E CB -0.228 29.504 29.700 0.053 0.000 0.745 435 E HN 0.266 nan 8.360 nan 0.000 0.477 436 D N -0.456 119.985 120.400 0.067 0.000 2.216 436 D HA -0.075 4.565 4.640 0.001 0.000 0.208 436 D C 2.176 178.491 176.300 0.025 0.000 0.960 436 D CA 1.127 55.172 54.000 0.074 0.000 0.861 436 D CB -0.016 40.858 40.800 0.124 0.000 0.985 436 D HN 0.188 nan 8.370 nan 0.000 0.493 437 S N 1.336 117.050 115.700 0.024 0.000 2.400 437 S HA -0.160 4.310 4.470 0.001 0.000 0.232 437 S C 1.710 176.313 174.600 0.006 0.000 1.025 437 S CA 0.784 58.988 58.200 0.006 0.000 0.993 437 S CB -0.246 62.961 63.200 0.010 0.000 0.808 437 S HN 0.076 nan 8.310 nan 0.000 0.478 438 E N 1.483 121.698 120.200 0.024 0.000 2.233 438 E HA -0.114 4.236 4.350 0.001 0.000 0.199 438 E C 1.889 178.509 176.600 0.034 0.000 1.004 438 E CA 1.003 57.425 56.400 0.037 0.000 0.819 438 E CB -0.546 29.188 29.700 0.057 0.000 0.738 438 E HN 0.672 nan 8.360 nan 0.000 0.478 439 I N 0.538 121.114 120.570 0.009 0.000 2.264 439 I HA -0.297 3.873 4.170 0.001 0.000 0.248 439 I C 2.321 178.432 176.117 -0.010 0.000 1.111 439 I CA 0.932 62.226 61.300 -0.010 0.000 1.382 439 I CB -0.288 37.658 38.000 -0.090 0.000 1.060 439 I HN 0.073 nan 8.210 nan 0.000 0.418 440 I N 0.531 121.085 120.570 -0.027 0.000 2.113 440 I HA -0.299 3.871 4.170 0.001 0.000 0.238 440 I C 2.804 178.912 176.117 -0.015 0.000 1.070 440 I CA 2.124 63.403 61.300 -0.034 0.000 1.332 440 I CB -0.844 37.125 38.000 -0.052 0.000 1.044 440 I HN 0.361 nan 8.210 nan 0.000 0.402 441 T N -1.501 113.047 114.554 -0.011 0.000 2.867 441 T HA -0.092 4.258 4.350 0.001 0.000 0.268 441 T C 1.640 176.318 174.700 -0.038 0.000 1.057 441 T CA 1.205 63.291 62.100 -0.024 0.000 1.136 441 T CB -0.499 68.359 68.868 -0.017 0.000 0.874 441 T HN 0.184 nan 8.240 nan 0.000 0.466 442 N N 0.964 119.683 118.700 0.031 0.000 2.453 442 N HA 0.053 4.793 4.740 0.001 0.000 0.183 442 N C 1.547 177.119 175.510 0.103 0.000 1.041 442 N CA 0.843 53.968 53.050 0.125 0.000 0.900 442 N CB -0.496 38.106 38.487 0.193 0.000 0.961 442 N HN 0.445 nan 8.380 nan 0.000 0.443 443 M N 0.597 120.222 119.600 0.041 0.000 2.460 443 M HA 0.072 4.552 4.480 0.001 0.000 0.263 443 M C 1.593 177.881 176.300 -0.020 0.000 1.071 443 M CA 0.714 56.032 55.300 0.031 0.000 1.096 443 M CB -0.117 32.527 32.600 0.073 0.000 1.408 443 M HN 0.117 nan 8.290 nan 0.000 0.463 444 A N -1.158 121.616 122.820 -0.076 0.000 2.067 444 A HA -0.152 4.168 4.320 0.001 0.000 0.219 444 A C 1.702 179.220 177.584 -0.110 0.000 1.158 444 A CA 1.656 53.625 52.037 -0.113 0.000 0.661 444 A CB -1.238 17.661 19.000 -0.169 0.000 0.801 444 A HN 0.750 nan 8.150 nan 0.000 0.452 445 H N -0.709 118.373 119.070 0.021 0.000 2.491 445 H HA 0.081 4.637 4.556 0.001 0.000 0.290 445 H C 1.467 176.830 175.328 0.059 0.000 1.050 445 H CA 0.752 56.840 56.048 0.065 0.000 1.309 445 H CB 0.066 29.881 29.762 0.088 0.000 1.392 445 H HN 0.262 nan 8.280 nan 0.000 0.554 446 L N -0.347 120.829 121.223 -0.078 0.000 2.551 446 L HA 0.028 4.368 4.340 0.001 0.000 0.228 446 L C 1.427 178.247 176.870 -0.084 0.000 1.153 446 L CA 1.353 55.975 54.840 -0.363 0.000 0.851 446 L CB -0.683 41.073 42.059 -0.504 0.000 0.959 446 L HN 0.654 nan 8.230 nan 0.000 0.451 447 G N -0.322 108.505 108.800 0.046 0.000 2.159 447 G HA2 -0.230 3.730 3.960 0.001 0.000 0.227 447 G HA3 -0.230 3.730 3.960 0.001 0.000 0.227 447 G C 0.214 175.126 174.900 0.018 0.000 0.986 447 G CA 0.081 45.236 45.100 0.093 0.000 0.651 447 G HN 0.126 nan 8.290 nan 0.000 0.523 448 V N 3.045 122.942 119.914 -0.029 0.000 2.432 448 V HA 0.468 4.588 4.120 0.001 0.000 0.275 448 V C -1.378 174.726 176.094 0.017 0.000 1.043 448 V CA -1.513 60.767 62.300 -0.034 0.000 0.925 448 V CB 1.499 33.269 31.823 -0.088 0.000 0.985 448 V HN 0.222 nan 8.190 nan 0.000 0.466 449 P HA 0.179 nan 4.420 nan 0.000 0.266 449 P C 0.020 177.364 177.300 0.074 0.000 1.215 449 P CA 0.213 63.339 63.100 0.042 0.000 0.763 449 P CB 1.236 32.959 31.700 0.038 0.000 0.806 450 I N 2.792 123.386 120.570 0.040 0.000 3.632 450 I HA 0.082 4.252 4.170 0.001 0.000 0.246 450 I C 0.801 176.922 176.117 0.007 0.000 1.125 450 I CA 0.411 61.729 61.300 0.029 0.000 1.519 450 I CB -0.376 37.630 38.000 0.009 0.000 1.555 450 I HN 0.011 nan 8.210 nan 0.000 0.452 451 V N 3.159 123.071 119.914 -0.003 0.000 2.406 451 V HA 0.342 4.462 4.120 0.001 0.000 0.272 451 V C 0.030 176.125 176.094 0.000 0.000 1.043 451 V CA -0.158 62.140 62.300 -0.003 0.000 0.915 451 V CB 0.844 32.662 31.823 -0.009 0.000 0.988 451 V HN 0.581 nan 8.190 nan 0.000 0.466 452 T N -0.593 113.962 114.554 0.003 0.000 2.991 452 T HA 0.321 4.672 4.350 0.001 0.000 0.347 452 T C 0.186 174.889 174.700 0.004 0.000 1.122 452 T CA -0.726 61.377 62.100 0.004 0.000 1.062 452 T CB 0.892 69.763 68.868 0.006 0.000 1.043 452 T HN 0.485 nan 8.240 nan 0.000 0.491 453 D N 2.155 122.558 120.400 0.004 0.000 2.234 453 D HA 0.008 4.648 4.640 0.001 0.000 0.205 453 D C 1.138 177.441 176.300 0.005 0.000 0.962 453 D CA 0.863 54.865 54.000 0.005 0.000 0.855 453 D CB 0.346 41.149 40.800 0.004 0.000 0.951 453 D HN 0.710 nan 8.370 nan 0.000 0.500 454 S N -0.639 115.064 115.700 0.006 0.000 2.472 454 S HA 0.305 4.776 4.470 0.001 0.000 0.303 454 S C 1.090 175.694 174.600 0.006 0.000 1.099 454 S CA -0.511 57.693 58.200 0.006 0.000 1.077 454 S CB 1.923 65.127 63.200 0.006 0.000 1.031 454 S HN 0.079 nan 8.310 nan 0.000 0.487 455 T N 0.419 114.977 114.554 0.006 0.000 3.035 455 T HA -0.059 4.291 4.350 0.001 0.000 0.268 455 T C 1.526 176.230 174.700 0.007 0.000 1.109 455 T CA 0.667 62.770 62.100 0.005 0.000 1.119 455 T CB -0.484 68.387 68.868 0.005 0.000 0.900 455 T HN 0.481 nan 8.240 nan 0.000 0.503 456 L N 0.928 122.155 121.223 0.007 0.000 2.265 456 L HA 0.168 4.508 4.340 0.001 0.000 0.215 456 L C 2.383 179.259 176.870 0.010 0.000 1.117 456 L CA 1.436 56.281 54.840 0.008 0.000 0.782 456 L CB -0.408 41.656 42.059 0.008 0.000 0.914 456 L HN 0.202 nan 8.230 nan 0.000 0.441 457 R N -0.540 119.966 120.500 0.010 0.000 2.254 457 R HA 0.145 4.486 4.340 0.001 0.000 0.193 457 R C 0.495 176.803 176.300 0.013 0.000 0.929 457 R CA -0.167 55.940 56.100 0.012 0.000 1.038 457 R CB 0.025 30.332 30.300 0.012 0.000 1.009 457 R HN 0.379 nan 8.270 nan 0.000 0.512 458 R N 1.856 122.362 120.500 0.011 0.000 2.539 458 R HA 0.271 4.612 4.340 0.001 0.000 0.275 458 R C -0.515 175.792 176.300 0.011 0.000 1.077 458 R CA -0.141 55.965 56.100 0.010 0.000 1.097 458 R CB 0.927 31.230 30.300 0.006 0.000 1.018 458 R HN -0.098 nan 8.270 nan 0.000 0.483 459 R N 0.663 121.170 120.500 0.011 0.000 2.912 459 R HA 0.281 4.622 4.340 0.001 0.000 0.262 459 R C -0.435 175.870 176.300 0.008 0.000 1.057 459 R CA -0.905 55.202 56.100 0.012 0.000 0.981 459 R CB 2.049 32.359 30.300 0.016 0.000 1.201 459 R HN 0.921 nan 8.270 nan 0.000 0.484 460 S N 0.427 116.132 115.700 0.008 0.000 2.603 460 S HA 0.226 4.696 4.470 0.001 0.000 0.268 460 S C -0.170 174.433 174.600 0.005 0.000 1.317 460 S CA -0.718 57.485 58.200 0.005 0.000 1.012 460 S CB 0.782 63.986 63.200 0.006 0.000 0.926 460 S HN 0.359 nan 8.310 nan 0.000 0.539 461 K N 1.686 122.090 120.400 0.006 0.000 2.249 461 K HA 0.320 4.640 4.320 0.001 0.000 0.280 461 K C -2.510 174.094 176.600 0.006 0.000 1.033 461 K CA -1.502 54.791 56.287 0.010 0.000 0.946 461 K CB -0.104 32.409 32.500 0.021 0.000 1.005 461 K HN 0.466 nan 8.250 nan 0.000 0.469 462 P HA -0.071 nan 4.420 nan 0.000 0.261 462 P C -0.497 176.800 177.300 -0.004 0.000 1.203 462 P CA 0.025 63.119 63.100 -0.010 0.000 0.767 462 P CB 0.348 32.043 31.700 -0.008 0.000 0.785 463 E N 3.877 124.070 120.200 -0.011 0.000 2.442 463 E HA -0.028 4.322 4.350 0.001 0.000 0.262 463 E C -0.083 176.502 176.600 -0.026 0.000 1.004 463 E CA -0.514 55.878 56.400 -0.013 0.000 0.928 463 E CB 0.542 30.234 29.700 -0.013 0.000 0.937 463 E HN 0.189 nan 8.360 nan 0.000 0.446 464 R N 3.212 123.693 120.500 -0.033 0.000 2.560 464 R HA 0.170 4.511 4.340 0.001 0.000 0.270 464 R C 0.109 176.369 176.300 -0.066 0.000 1.074 464 R CA -0.344 55.718 56.100 -0.063 0.000 1.140 464 R CB 0.363 30.613 30.300 -0.083 0.000 1.073 464 R HN 0.562 nan 8.270 nan 0.000 0.527 465 K N 1.602 121.950 120.400 -0.086 0.000 2.219 465 K HA 0.016 4.337 4.320 0.001 0.000 0.258 465 K C 0.182 176.737 176.600 -0.074 0.000 1.008 465 K CA -0.349 55.890 56.287 -0.080 0.000 0.928 465 K CB 0.668 33.111 32.500 -0.095 0.000 0.983 465 K HN 0.310 nan 8.250 nan 0.000 0.484 466 E N 1.410 121.573 120.200 -0.063 0.000 2.718 466 E HA 0.031 4.381 4.350 0.001 0.000 0.263 466 E C 0.164 176.727 176.600 -0.063 0.000 1.434 466 E CA 0.298 56.666 56.400 -0.055 0.000 1.106 466 E CB 0.409 30.081 29.700 -0.045 0.000 1.029 466 E HN 0.738 nan 8.360 nan 0.000 0.631 467 R N -1.555 118.912 120.500 -0.054 0.000 2.855 467 R HA 0.508 4.849 4.340 0.001 0.000 0.274 467 R C -1.180 175.093 176.300 -0.044 0.000 0.997 467 R CA -0.686 55.381 56.100 -0.055 0.000 0.856 467 R CB 0.351 30.615 30.300 -0.059 0.000 1.378 467 R HN 0.338 nan 8.270 nan 0.000 0.462 468 I N 1.682 122.227 120.570 -0.042 0.000 2.420 468 I HA 0.196 4.367 4.170 0.001 0.000 0.282 468 I C -0.031 176.066 176.117 -0.035 0.000 1.019 468 I CA -0.944 60.335 61.300 -0.035 0.000 1.130 468 I CB 1.916 39.897 38.000 -0.032 0.000 1.262 468 I HN 0.785 nan 8.210 nan 0.000 0.454 469 S N 5.545 121.225 115.700 -0.033 0.000 4.142 469 S HA -0.142 4.328 4.470 0.001 0.000 0.497 469 S C 0.205 174.783 174.600 -0.037 0.000 1.055 469 S CA 0.491 58.671 58.200 -0.033 0.000 1.165 469 S CB -0.466 62.716 63.200 -0.030 0.000 0.774 469 S HN 0.534 nan 8.310 nan 0.000 0.512 470 E N 3.676 123.853 120.200 -0.039 0.000 2.231 470 E HA 0.188 4.538 4.350 0.001 0.000 0.277 470 E C -0.087 176.478 176.600 -0.058 0.000 0.999 470 E CA -0.555 55.819 56.400 -0.043 0.000 0.827 470 E CB 0.738 30.416 29.700 -0.036 0.000 1.101 470 E HN 0.651 nan 8.360 nan 0.000 0.393 471 Q N 2.407 122.160 119.800 -0.077 0.000 2.613 471 Q HA 0.041 4.382 4.340 0.001 0.000 0.228 471 Q C -0.875 175.024 176.000 -0.169 0.000 1.318 471 Q CA 0.092 55.822 55.803 -0.122 0.000 0.907 471 Q CB -0.082 28.575 28.738 -0.135 0.000 1.593 471 Q HN 0.432 nan 8.270 nan 0.000 0.559 472 T N 2.247 116.725 114.554 -0.127 0.000 2.922 472 T HA 0.225 4.575 4.350 0.001 0.000 0.285 472 T C -0.436 174.177 174.700 -0.144 0.000 1.005 472 T CA -0.352 61.696 62.100 -0.087 0.000 1.061 472 T CB 0.487 69.354 68.868 -0.002 0.000 1.007 472 T HN 0.299 nan 8.240 nan 0.000 0.502 473 Y N 1.295 121.555 120.300 -0.066 0.000 2.397 473 Y HA 0.066 4.616 4.550 0.001 0.000 0.335 473 Y C 2.046 177.944 175.900 -0.003 0.000 1.213 473 Y CA -0.045 57.996 58.100 -0.098 0.000 1.391 473 Y CB 0.625 38.920 38.460 -0.274 0.000 1.293 473 Y HN 0.734 nan 8.280 nan 0.000 0.557 474 Q N 1.657 121.558 119.800 0.170 0.000 2.181 474 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 474 Q C 0.640 176.734 176.000 0.156 0.000 0.980 474 Q CA 1.498 57.377 55.803 0.127 0.000 0.862 474 Q CB -0.074 28.727 28.738 0.106 0.000 0.905 474 Q HN 0.753 nan 8.270 nan 0.000 0.429 475 L N -0.124 121.221 121.223 0.202 0.000 2.872 475 L HA 0.228 4.569 4.340 0.001 0.000 0.245 475 L C 0.011 177.019 176.870 0.230 0.000 1.211 475 L CA -0.186 54.775 54.840 0.202 0.000 1.013 475 L CB 0.837 43.020 42.059 0.207 0.000 1.326 475 L HN -0.072 nan 8.230 nan 0.000 0.525 476 S N -0.502 115.349 115.700 0.251 0.000 2.665 476 S HA 0.273 4.743 4.470 0.001 0.000 0.235 476 S C 1.080 175.811 174.600 0.218 0.000 1.084 476 S CA -0.557 57.801 58.200 0.263 0.000 1.151 476 S CB 0.280 63.687 63.200 0.345 0.000 1.151 476 S HN 0.284 nan 8.310 nan 0.000 0.461 477 R N 0.313 120.935 120.500 0.204 0.000 2.246 477 R HA 0.101 4.442 4.340 0.001 0.000 0.199 477 R C 0.675 177.082 176.300 0.179 0.000 0.984 477 R CA 0.105 56.300 56.100 0.158 0.000 1.015 477 R CB 0.316 30.697 30.300 0.135 0.000 0.930 477 R HN 0.549 nan 8.270 nan 0.000 0.475 478 W N 2.584 123.917 121.300 0.055 0.000 2.238 478 W HA 0.147 4.808 4.660 0.001 0.000 0.321 478 W C -1.291 175.246 176.519 0.029 0.000 1.293 478 W CA 0.459 57.827 57.345 0.037 0.000 1.204 478 W CB 1.043 30.526 29.460 0.039 0.000 1.167 478 W HN -0.208 nan 8.180 nan 0.000 0.553 479 T N 7.857 121.833 114.554 -0.963 0.000 2.840 479 T HA 0.261 4.612 4.350 0.001 0.000 0.287 479 T C -2.444 171.493 174.700 -1.272 0.000 0.991 479 T CA -1.174 60.445 62.100 -0.801 0.000 0.964 479 T CB 1.748 70.344 68.868 -0.453 0.000 0.954 479 T HN 0.175 nan 8.240 nan 0.000 0.438 480 P HA 0.176 nan 4.420 nan 0.000 0.266 480 P C 0.854 178.012 177.300 -0.237 0.000 1.193 480 P CA -0.121 62.865 63.100 -0.190 0.000 0.770 480 P CB 0.542 32.285 31.700 0.071 0.000 0.836 481 I N 1.885 122.419 120.570 -0.060 0.000 2.361 481 I HA -0.194 3.976 4.170 0.001 0.000 0.251 481 I C 2.158 178.336 176.117 0.101 0.000 1.133 481 I CA 1.225 62.528 61.300 0.005 0.000 1.413 481 I CB -0.315 37.763 38.000 0.130 0.000 1.073 481 I HN 0.424 nan 8.210 nan 0.000 0.424 482 I N 0.982 121.678 120.570 0.210 0.000 2.700 482 I HA -0.292 3.879 4.170 0.001 0.000 0.261 482 I C 2.474 178.576 176.117 -0.024 0.000 1.219 482 I CA 1.268 62.653 61.300 0.142 0.000 1.463 482 I CB -0.113 38.008 38.000 0.201 0.000 1.092 482 I HN 0.178 nan 8.210 nan 0.000 0.452 483 K N 0.506 120.873 120.400 -0.057 0.000 2.103 483 K HA -0.180 4.140 4.320 0.001 0.000 0.204 483 K C 1.531 178.054 176.600 -0.127 0.000 1.052 483 K CA 1.522 57.748 56.287 -0.102 0.000 0.945 483 K CB 0.049 32.478 32.500 -0.119 0.000 0.722 483 K HN 0.287 nan 8.250 nan 0.000 0.443 484 D N 0.894 121.217 120.400 -0.127 0.000 2.117 484 D HA -0.153 4.488 4.640 0.001 0.000 0.197 484 D C 1.870 178.072 176.300 -0.164 0.000 0.987 484 D CA 1.088 55.007 54.000 -0.136 0.000 0.829 484 D CB -0.085 40.643 40.800 -0.119 0.000 0.961 484 D HN 0.287 nan 8.370 nan 0.000 0.460 485 I N 0.388 120.853 120.570 -0.174 0.000 2.252 485 I HA -0.232 3.939 4.170 0.001 0.000 0.245 485 I C 2.487 178.442 176.117 -0.269 0.000 1.102 485 I CA 0.798 61.936 61.300 -0.270 0.000 1.385 485 I CB -0.167 37.645 38.000 -0.313 0.000 1.064 485 I HN -0.054 nan 8.210 nan 0.000 0.414 486 M N -0.033 119.438 119.600 -0.214 0.000 2.117 486 M HA -0.228 4.252 4.480 0.001 0.000 0.262 486 M C 2.146 178.289 176.300 -0.262 0.000 1.065 486 M CA 1.905 57.073 55.300 -0.219 0.000 1.114 486 M CB -0.475 32.027 32.600 -0.163 0.000 1.361 486 M HN 0.181 nan 8.290 nan 0.000 0.408 487 E N 0.225 120.290 120.200 -0.224 0.000 2.072 487 E HA -0.168 4.182 4.350 0.001 0.000 0.190 487 E C 1.663 178.117 176.600 -0.243 0.000 0.982 487 E CA 0.968 57.231 56.400 -0.227 0.000 0.803 487 E CB -0.021 29.577 29.700 -0.169 0.000 0.755 487 E HN 0.410 nan 8.360 nan 0.000 0.453 488 D N -0.005 120.260 120.400 -0.224 0.000 2.092 488 D HA -0.159 4.481 4.640 0.001 0.000 0.193 488 D C 2.087 178.241 176.300 -0.243 0.000 0.994 488 D CA 1.532 55.406 54.000 -0.210 0.000 0.828 488 D CB -0.624 40.051 40.800 -0.207 0.000 0.963 488 D HN 0.101 nan 8.370 nan 0.000 0.450 489 T N 0.053 114.431 114.554 -0.293 0.000 2.803 489 T HA -0.104 4.247 4.350 0.001 0.000 0.269 489 T C 2.094 176.573 174.700 -0.368 0.000 1.052 489 T CA 0.731 62.653 62.100 -0.297 0.000 1.136 489 T CB -0.258 68.427 68.868 -0.304 0.000 0.864 489 T HN 0.102 nan 8.240 nan 0.000 0.467 490 I N 0.220 120.472 120.570 -0.531 0.000 2.546 490 I HA -0.004 4.167 4.170 0.001 0.000 0.255 490 I C 2.000 177.843 176.117 -0.457 0.000 1.163 490 I CA 1.170 61.955 61.300 -0.859 0.000 1.457 490 I CB -0.224 37.114 38.000 -1.103 0.000 1.092 490 I HN 0.343 nan 8.210 nan 0.000 0.434 491 E N 0.315 120.344 120.200 -0.285 0.000 2.437 491 E HA -0.071 4.279 4.350 0.001 0.000 0.189 491 E C -0.219 176.325 176.600 -0.094 0.000 1.054 491 E CA -0.054 56.256 56.400 -0.150 0.000 0.874 491 E CB 0.035 29.657 29.700 -0.129 0.000 1.011 491 E HN 0.193 nan 8.360 nan 0.000 0.474 492 D N 1.384 121.722 120.400 -0.104 0.000 2.697 492 D HA -0.212 4.429 4.640 0.001 0.000 0.235 492 D C -0.027 176.246 176.300 -0.045 0.000 1.167 492 D CA 0.927 54.899 54.000 -0.047 0.000 0.656 492 D CB -0.709 40.097 40.800 0.010 0.000 1.025 492 D HN 0.213 nan 8.370 nan 0.000 0.419 493 K N -0.406 119.947 120.400 -0.079 0.000 2.438 493 K HA 0.172 4.492 4.320 0.001 0.000 0.206 493 K C 0.279 176.836 176.600 -0.072 0.000 1.081 493 K CA -0.666 55.583 56.287 -0.063 0.000 1.053 493 K CB 0.778 33.236 32.500 -0.070 0.000 0.908 493 K HN 0.121 nan 8.250 nan 0.000 0.556 494 L N 4.144 125.303 121.223 -0.108 0.000 2.433 494 L HA 0.046 4.386 4.340 0.001 0.000 0.284 494 L C -0.393 176.459 176.870 -0.030 0.000 1.120 494 L CA -0.378 54.380 54.840 -0.137 0.000 0.879 494 L CB -0.099 41.795 42.059 -0.274 0.000 1.232 494 L HN 0.152 nan 8.230 nan 0.000 0.454 495 D N 1.806 122.233 120.400 0.045 0.000 2.458 495 D HA -0.075 4.565 4.640 0.001 0.000 0.243 495 D C 1.109 177.470 176.300 0.101 0.000 1.146 495 D CA 0.411 54.462 54.000 0.084 0.000 0.877 495 D CB 0.684 41.554 40.800 0.116 0.000 1.176 495 D HN 0.660 nan 8.370 nan 0.000 0.461 496 T N -0.359 114.235 114.554 0.067 0.000 3.098 496 T HA -0.171 4.180 4.350 0.001 0.000 0.266 496 T C 1.450 176.140 174.700 -0.016 0.000 1.145 496 T CA 0.869 62.997 62.100 0.047 0.000 1.092 496 T CB -0.096 68.841 68.868 0.115 0.000 0.908 496 T HN 0.520 nan 8.240 nan 0.000 0.526 497 K N 0.507 120.887 120.400 -0.034 0.000 2.025 497 K HA -0.113 4.207 4.320 0.001 0.000 0.207 497 K C 1.899 178.324 176.600 -0.292 0.000 1.049 497 K CA 1.390 57.574 56.287 -0.171 0.000 0.933 497 K CB -0.121 32.243 32.500 -0.227 0.000 0.714 497 K HN 0.546 nan 8.250 nan 0.000 0.438 498 H N -2.499 116.532 119.070 -0.065 0.000 2.547 498 H HA 0.091 4.647 4.556 0.001 0.000 0.272 498 H C -0.246 174.761 175.328 -0.535 0.000 0.971 498 H CA 0.567 56.472 56.048 -0.239 0.000 1.245 498 H CB 0.528 30.183 29.762 -0.178 0.000 1.440 498 H HN 0.089 nan 8.280 nan 0.000 0.540 499 Y N 1.263 121.495 120.300 -0.114 0.000 2.495 499 Y HA 0.248 4.799 4.550 0.001 0.000 0.362 499 Y C -2.413 173.242 175.900 -0.408 0.000 0.956 499 Y CA -2.773 55.168 58.100 -0.266 0.000 1.127 499 Y CB 0.538 38.872 38.460 -0.210 0.000 1.173 499 Y HN 0.082 nan 8.280 nan 0.000 0.639 500 P HA -0.008 nan 4.420 nan 0.000 0.272 500 P C -0.195 176.861 177.300 -0.407 0.000 1.254 500 P CA 0.302 63.196 63.100 -0.344 0.000 0.795 500 P CB 1.524 33.012 31.700 -0.354 0.000 1.022 501 Y N -1.078 119.151 120.300 -0.119 0.000 3.052 501 Y HA 0.334 4.884 4.550 0.001 0.000 0.468 501 Y C 2.082 178.046 175.900 0.107 0.000 1.283 501 Y CA 0.115 58.209 58.100 -0.011 0.000 1.807 501 Y CB -0.043 38.423 38.460 0.010 0.000 1.580 501 Y HN 0.104 nan 8.280 nan 0.000 0.782 502 I N -3.541 117.223 120.570 0.323 0.000 3.639 502 I HA -0.083 4.087 4.170 0.001 0.000 0.265 502 I C 1.611 177.815 176.117 0.144 0.000 1.087 502 I CA 0.518 61.955 61.300 0.229 0.000 1.427 502 I CB 0.025 38.137 38.000 0.186 0.000 1.824 502 I HN 0.361 nan 8.210 nan 0.000 0.391 503 S N 0.221 115.992 115.700 0.119 0.000 2.310 503 S HA 0.079 4.550 4.470 0.001 0.000 0.205 503 S C 0.692 175.313 174.600 0.035 0.000 1.020 503 S CA 1.592 59.833 58.200 0.068 0.000 0.939 503 S CB 0.079 63.317 63.200 0.063 0.000 0.919 503 S HN 0.538 nan 8.310 nan 0.000 0.501 504 T N -0.532 114.018 114.554 -0.007 0.000 2.900 504 T HA 0.568 4.918 4.350 0.001 0.000 0.303 504 T C -0.492 174.051 174.700 -0.262 0.000 1.142 504 T CA -0.875 61.176 62.100 -0.081 0.000 1.007 504 T CB 2.056 70.888 68.868 -0.060 0.000 1.156 504 T HN 0.430 nan 8.240 nan 0.000 0.490 533 S N 1.068 116.747 115.700 -0.034 0.000 3.267 533 S HA -0.191 4.279 4.470 0.001 0.000 0.389 533 S C 1.147 175.691 174.600 -0.094 0.000 0.863 533 S CA 1.047 59.219 58.200 -0.047 0.000 1.354 533 S CB -0.715 62.470 63.200 -0.025 0.000 1.008 533 S HN 0.856 nan 8.310 nan 0.000 0.602 534 G N 5.039 113.751 108.800 -0.145 0.000 2.622 534 G HA2 0.218 4.178 3.960 0.001 0.000 0.156 534 G HA3 0.218 4.178 3.960 0.001 0.000 0.156 534 G C -2.043 172.675 174.900 -0.303 0.000 1.775 534 G CA 0.217 45.186 45.100 -0.219 0.000 0.928 534 G HN 0.669 nan 8.290 nan 0.000 0.384 535 P HA 0.190 nan 4.420 nan 0.000 0.267 535 P C -0.713 176.306 177.300 -0.468 0.000 1.205 535 P CA 0.399 63.058 63.100 -0.735 0.000 0.765 535 P CB 0.775 31.473 31.700 -1.669 0.000 0.828 536 R N 2.419 122.825 120.500 -0.155 0.000 2.338 536 R HA 0.460 4.801 4.340 0.001 0.000 0.317 536 R C -0.351 176.083 176.300 0.224 0.000 0.968 536 R CA -1.095 55.040 56.100 0.058 0.000 0.849 536 R CB 1.200 31.499 30.300 -0.003 0.000 1.128 536 R HN 0.413 nan 8.270 nan 0.000 0.448 537 L N 5.206 126.625 121.223 0.326 0.000 2.265 537 L HA 0.461 4.802 4.340 0.001 0.000 0.289 537 L C -0.961 175.963 176.870 0.089 0.000 1.033 537 L CA 0.025 54.992 54.840 0.211 0.000 0.814 537 L CB 0.768 42.895 42.059 0.113 0.000 1.203 537 L HN 0.542 nan 8.230 nan 0.000 0.423 538 I N 6.575 127.181 120.570 0.059 0.000 2.339 538 I HA 0.378 4.549 4.170 0.001 0.000 0.290 538 I C -0.322 175.848 176.117 0.089 0.000 0.994 538 I CA -0.351 60.983 61.300 0.056 0.000 1.191 538 I CB 1.268 39.264 38.000 -0.007 0.000 1.343 538 I HN 0.540 nan 8.210 nan 0.000 0.458 539 I N 6.203 126.850 120.570 0.129 0.000 2.412 539 I HA 0.385 4.556 4.170 0.001 0.000 0.296 539 I C -0.969 175.287 176.117 0.231 0.000 0.987 539 I CA -0.649 60.719 61.300 0.114 0.000 1.180 539 I CB 1.969 39.976 38.000 0.011 0.000 1.340 539 I HN 0.436 nan 8.210 nan 0.000 0.455 540 F N 7.480 127.459 119.950 0.048 0.000 2.539 540 F HA 0.595 5.122 4.527 0.001 0.000 0.318 540 F C -1.083 174.718 175.800 0.001 0.000 1.135 540 F CA -0.529 57.499 58.000 0.047 0.000 0.915 540 F CB 1.123 40.189 39.000 0.110 0.000 1.176 540 F HN 0.167 nan 8.300 nan 0.000 0.440 541 I N 7.321 127.497 120.570 -0.656 0.000 2.339 541 I HA 0.279 4.449 4.170 0.001 0.000 0.290 541 I C -0.628 175.151 176.117 -0.563 0.000 0.994 541 I CA -0.815 60.248 61.300 -0.395 0.000 1.191 541 I CB 1.676 39.579 38.000 -0.162 0.000 1.343 541 I HN 0.489 nan 8.210 nan 0.000 0.458 542 L N 6.415 127.517 121.223 -0.202 0.000 2.433 542 L HA 0.286 4.627 4.340 0.001 0.000 0.275 542 L C 1.063 177.981 176.870 0.080 0.000 1.128 542 L CA 0.441 55.237 54.840 -0.074 0.000 0.875 542 L CB 0.517 42.513 42.059 -0.104 0.000 1.171 542 L HN 1.044 nan 8.230 nan 0.000 0.463 543 G N 2.123 111.059 108.800 0.225 0.000 2.135 543 G HA2 0.102 4.062 3.960 0.001 0.000 0.183 543 G HA3 0.102 4.062 3.960 0.001 0.000 0.183 543 G C 0.330 175.427 174.900 0.328 0.000 1.004 543 G CA -0.218 45.201 45.100 0.532 0.000 0.677 543 G HN 1.322 nan 8.290 nan 0.000 0.512 544 G N -2.418 106.316 108.800 -0.110 0.000 2.675 544 G HA2 0.383 4.343 3.960 0.001 0.000 0.686 544 G HA3 0.383 4.343 3.960 0.001 0.000 0.686 544 G C -0.447 174.283 174.900 -0.283 0.000 1.215 544 G CA 0.159 44.945 45.100 -0.523 0.000 0.777 544 G HN 1.843 nan 8.290 nan 0.000 0.638 545 V N 1.739 121.471 119.914 -0.303 0.000 2.604 545 V HA 0.870 4.991 4.120 0.001 0.000 0.305 545 V C 0.706 176.722 176.094 -0.129 0.000 1.043 545 V CA 0.371 62.566 62.300 -0.175 0.000 0.888 545 V CB 1.890 33.604 31.823 -0.181 0.000 0.995 545 V HN 2.058 nan 8.190 nan 0.000 0.429 546 S N 6.036 121.694 115.700 -0.070 0.000 2.646 546 S HA 0.476 4.946 4.470 0.001 0.000 0.276 546 S C 0.981 175.573 174.600 -0.015 0.000 1.222 546 S CA -0.736 57.438 58.200 -0.043 0.000 1.014 546 S CB 1.454 64.634 63.200 -0.033 0.000 0.991 546 S HN 0.700 nan 8.310 nan 0.000 0.533 547 L N 1.266 122.484 121.223 -0.008 0.000 2.191 547 L HA -0.156 4.184 4.340 0.001 0.000 0.212 547 L C 2.353 179.235 176.870 0.021 0.000 1.103 547 L CA 1.256 56.098 54.840 0.003 0.000 0.769 547 L CB -0.817 41.223 42.059 -0.031 0.000 0.908 547 L HN 0.829 nan 8.230 nan 0.000 0.438 548 N N -0.446 118.271 118.700 0.029 0.000 2.494 548 N HA -0.165 4.575 4.740 0.001 0.000 0.182 548 N C 1.340 176.874 175.510 0.041 0.000 1.076 548 N CA 0.895 53.972 53.050 0.045 0.000 0.908 548 N CB -0.158 38.384 38.487 0.093 0.000 0.967 548 N HN 0.419 nan 8.380 nan 0.000 0.449 549 E N 0.007 120.231 120.200 0.040 0.000 2.250 549 E HA 0.141 4.491 4.350 0.001 0.000 0.192 549 E C 1.856 178.470 176.600 0.023 0.000 0.986 549 E CA 0.478 56.900 56.400 0.037 0.000 0.849 549 E CB -0.022 29.709 29.700 0.051 0.000 0.797 549 E HN 0.363 nan 8.360 nan 0.000 0.482 550 M N 0.369 119.992 119.600 0.039 0.000 2.132 550 M HA -0.107 4.373 4.480 0.001 0.000 0.263 550 M C 2.443 178.812 176.300 0.115 0.000 1.065 550 M CA 1.243 56.598 55.300 0.091 0.000 1.122 550 M CB -0.409 32.285 32.600 0.156 0.000 1.365 550 M HN -0.012 nan 8.290 nan 0.000 0.411 551 R N 0.417 120.911 120.500 -0.011 0.000 2.127 551 R HA -0.157 4.183 4.340 0.001 0.000 0.238 551 R C 2.094 178.322 176.300 -0.120 0.000 1.134 551 R CA 1.728 57.669 56.100 -0.265 0.000 0.975 551 R CB -0.337 29.800 30.300 -0.271 0.000 0.865 551 R HN 0.420 nan 8.270 nan 0.000 0.447 552 C N 0.109 119.380 119.300 -0.049 0.000 2.425 552 C HA -0.013 4.448 4.460 0.001 0.000 0.277 552 C C 2.900 177.863 174.990 -0.045 0.000 1.280 552 C CA 0.736 59.727 59.018 -0.045 0.000 1.744 552 C CB -0.928 26.789 27.740 -0.039 0.000 1.989 552 C HN 0.691 nan 8.230 nan 0.000 0.491 553 A N -0.533 122.251 122.820 -0.060 0.000 1.908 553 A HA -0.200 4.121 4.320 0.001 0.000 0.218 553 A C 1.819 179.303 177.584 -0.167 0.000 1.181 553 A CA 1.744 53.695 52.037 -0.143 0.000 0.627 553 A CB -0.823 18.038 19.000 -0.233 0.000 0.818 553 A HN 0.678 nan 8.150 nan 0.000 0.445 554 Y N -0.162 120.102 120.300 -0.060 0.000 2.184 554 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 554 Y C 2.478 178.356 175.900 -0.037 0.000 1.129 554 Y CA 1.469 59.550 58.100 -0.032 0.000 1.144 554 Y CB -0.443 38.000 38.460 -0.029 0.000 0.995 554 Y HN 0.377 nan 8.280 nan 0.000 0.513 555 E N -0.107 120.141 120.200 0.080 0.000 2.070 555 E HA -0.211 4.140 4.350 0.001 0.000 0.197 555 E C 2.241 178.848 176.600 0.011 0.000 1.004 555 E CA 1.880 58.297 56.400 0.028 0.000 0.805 555 E CB -0.379 29.312 29.700 -0.014 0.000 0.744 555 E HN 0.211 nan 8.360 nan 0.000 0.451 556 V N 0.994 120.898 119.914 -0.015 0.000 2.343 556 V HA -0.251 3.870 4.120 0.001 0.000 0.247 556 V C 2.300 178.393 176.094 -0.002 0.000 1.051 556 V CA 2.120 64.400 62.300 -0.034 0.000 1.036 556 V CB -0.684 31.096 31.823 -0.073 0.000 0.654 556 V HN 0.350 nan 8.190 nan 0.000 0.451 557 T N -0.741 113.822 114.554 0.016 0.000 2.684 557 T HA -0.220 4.130 4.350 0.001 0.000 0.267 557 T C 1.967 176.708 174.700 0.069 0.000 1.036 557 T CA 1.363 63.495 62.100 0.053 0.000 1.148 557 T CB -0.248 68.641 68.868 0.035 0.000 0.863 557 T HN 0.390 nan 8.240 nan 0.000 0.436 558 Q N 0.451 120.293 119.800 0.070 0.000 2.172 558 Q HA 0.141 4.481 4.340 0.001 0.000 0.200 558 Q C 2.625 178.652 176.000 0.046 0.000 0.964 558 Q CA 1.255 57.098 55.803 0.066 0.000 0.855 558 Q CB -0.561 28.222 28.738 0.074 0.000 0.918 558 Q HN 0.575 nan 8.270 nan 0.000 0.444 559 A N 1.676 124.516 122.820 0.032 0.000 1.854 559 A HA -0.167 4.154 4.320 0.001 0.000 0.214 559 A C 2.020 179.619 177.584 0.025 0.000 1.192 559 A CA 1.433 53.480 52.037 0.017 0.000 0.611 559 A CB -0.698 18.300 19.000 -0.004 0.000 0.832 559 A HN 0.395 nan 8.150 nan 0.000 0.442 560 N N -0.600 118.119 118.700 0.033 0.000 2.043 560 N HA -0.116 4.624 4.740 0.001 0.000 0.193 560 N C 1.464 177.031 175.510 0.094 0.000 1.037 560 N CA 2.588 55.676 53.050 0.063 0.000 0.851 560 N CB -0.243 38.297 38.487 0.088 0.000 1.027 560 N HN 0.697 nan 8.380 nan 0.000 0.422 561 G N 0.698 109.555 108.800 0.095 0.000 2.258 561 G HA2 -0.297 3.664 3.960 0.001 0.000 0.233 561 G HA3 -0.297 3.664 3.960 0.001 0.000 0.233 561 G C 1.026 175.972 174.900 0.075 0.000 1.006 561 G CA 0.896 46.041 45.100 0.075 0.000 0.620 561 G HN 0.631 nan 8.290 nan 0.000 0.511 562 K N -1.531 118.938 120.400 0.114 0.000 2.474 562 K HA 0.333 4.653 4.320 0.001 0.000 0.204 562 K C 0.703 177.309 176.600 0.009 0.000 1.220 562 K CA -0.522 55.793 56.287 0.047 0.000 0.966 562 K CB 0.542 33.055 32.500 0.021 0.000 1.049 562 K HN 0.292 nan 8.250 nan 0.000 0.554 563 W N 2.600 123.891 121.300 -0.015 0.000 2.253 563 W HA 0.353 5.014 4.660 0.001 0.000 0.348 563 W C -0.178 176.325 176.519 -0.026 0.000 1.229 563 W CA -0.276 57.056 57.345 -0.022 0.000 1.335 563 W CB 1.025 30.468 29.460 -0.028 0.000 1.165 563 W HN -0.001 nan 8.180 nan 0.000 0.631 564 E N 1.083 121.418 120.200 0.226 0.000 2.241 564 E HA 0.386 4.737 4.350 0.001 0.000 0.263 564 E C -1.769 174.901 176.600 0.116 0.000 0.882 564 E CA -0.480 55.988 56.400 0.114 0.000 0.769 564 E CB 1.583 31.306 29.700 0.039 0.000 1.185 564 E HN 0.185 nan 8.360 nan 0.000 0.415 565 V N 6.146 126.085 119.914 0.042 0.000 2.350 565 V HA 0.319 4.440 4.120 0.001 0.000 0.276 565 V C 0.090 176.156 176.094 -0.047 0.000 1.028 565 V CA -0.538 61.765 62.300 0.006 0.000 0.860 565 V CB 0.925 32.724 31.823 -0.040 0.000 0.990 565 V HN 0.610 nan 8.190 nan 0.000 0.453 566 L N 6.295 127.522 121.223 0.008 0.000 2.282 566 L HA 0.623 4.963 4.340 0.001 0.000 0.288 566 L C -0.345 176.612 176.870 0.145 0.000 1.033 566 L CA -0.229 54.641 54.840 0.051 0.000 0.807 566 L CB 1.673 43.752 42.059 0.032 0.000 1.209 566 L HN 0.547 nan 8.230 nan 0.000 0.423 567 I N 1.937 122.601 120.570 0.156 0.000 2.569 567 I HA 0.829 4.999 4.170 0.001 0.000 0.296 567 I C -0.226 175.877 176.117 -0.024 0.000 1.028 567 I CA -0.141 61.226 61.300 0.110 0.000 1.082 567 I CB 2.077 40.078 38.000 0.002 0.000 1.264 567 I HN 0.667 nan 8.210 nan 0.000 0.429 568 G N 3.499 112.096 108.800 -0.338 0.000 2.600 568 G HA2 0.616 4.576 3.960 0.001 0.000 0.293 568 G HA3 0.616 4.576 3.960 0.001 0.000 0.293 568 G C -1.754 172.708 174.900 -0.729 0.000 1.408 568 G CA -0.134 44.340 45.100 -1.043 0.000 0.782 568 G HN 0.704 nan 8.290 nan 0.000 0.482 569 S N -2.766 112.537 115.700 -0.661 0.000 2.761 569 S HA 0.571 5.041 4.470 0.001 0.000 0.290 569 S C 1.311 175.798 174.600 -0.190 0.000 1.222 569 S CA 1.045 58.850 58.200 -0.658 0.000 0.954 569 S CB 0.626 63.516 63.200 -0.515 0.000 1.281 569 S HN 1.485 nan 8.310 nan 0.000 0.527 570 T N -0.034 114.491 114.554 -0.050 0.000 3.067 570 T HA 0.291 4.642 4.350 0.001 0.000 0.257 570 T C 0.518 175.412 174.700 0.323 0.000 1.105 570 T CA 1.083 63.350 62.100 0.278 0.000 1.104 570 T CB -0.583 68.567 68.868 0.469 0.000 0.925 570 T HN 0.875 nan 8.240 nan 0.000 0.498 571 H N -1.184 117.879 119.070 -0.012 0.000 2.969 571 H HA 0.459 5.015 4.556 0.001 0.000 0.304 571 H C -2.132 173.134 175.328 -0.103 0.000 1.400 571 H CA -1.618 54.403 56.048 -0.045 0.000 1.182 571 H CB 0.132 29.895 29.762 0.001 0.000 1.865 571 H HN -0.001 nan 8.280 nan 0.000 0.512 572 I N 1.924 122.419 120.570 -0.124 0.000 2.325 572 I HA 0.193 4.363 4.170 0.001 0.000 0.291 572 I C 0.484 176.560 176.117 -0.069 0.000 1.019 572 I CA -0.133 61.056 61.300 -0.186 0.000 1.302 572 I CB 0.685 38.508 38.000 -0.295 0.000 1.401 572 I HN 0.323 nan 8.210 nan 0.000 0.485 573 L N 5.840 127.001 121.223 -0.104 0.000 2.399 573 L HA 0.567 4.907 4.340 0.001 0.000 0.266 573 L C 0.503 177.380 176.870 0.011 0.000 1.114 573 L CA -0.341 54.476 54.840 -0.039 0.000 0.804 573 L CB 1.245 43.250 42.059 -0.090 0.000 1.146 573 L HN 0.702 nan 8.230 nan 0.000 0.451 574 T N -1.939 112.634 114.554 0.031 0.000 2.906 574 T HA 0.408 4.758 4.350 0.001 0.000 0.295 574 T C -2.270 172.432 174.700 0.004 0.000 1.075 574 T CA -1.917 60.207 62.100 0.040 0.000 1.005 574 T CB 1.994 70.915 68.868 0.089 0.000 1.136 574 T HN 0.211 nan 8.240 nan 0.000 0.498 575 P HA -0.192 nan 4.420 nan 0.000 0.216 575 P C 1.624 178.921 177.300 -0.006 0.000 1.154 575 P CA 1.253 64.323 63.100 -0.049 0.000 0.865 575 P CB 0.132 31.769 31.700 -0.106 0.000 0.789 576 Q N 0.071 119.906 119.800 0.058 0.000 2.079 576 Q HA -0.192 4.149 4.340 0.001 0.000 0.200 576 Q C 1.917 177.986 176.000 0.115 0.000 0.974 576 Q CA 1.652 57.552 55.803 0.161 0.000 0.840 576 Q CB -0.237 28.589 28.738 0.147 0.000 0.898 576 Q HN 0.168 nan 8.270 nan 0.000 0.430 577 K N 0.150 120.579 120.400 0.048 0.000 2.148 577 K HA -0.141 4.179 4.320 0.001 0.000 0.204 577 K C 2.111 178.669 176.600 -0.071 0.000 1.050 577 K CA 0.952 57.244 56.287 0.008 0.000 0.942 577 K CB -0.135 32.379 32.500 0.023 0.000 0.724 577 K HN 0.166 nan 8.250 nan 0.000 0.446 578 L N 1.037 122.210 121.223 -0.084 0.000 2.017 578 L HA -0.161 4.179 4.340 0.001 0.000 0.208 578 L C 1.803 178.573 176.870 -0.167 0.000 1.073 578 L CA 1.588 56.332 54.840 -0.161 0.000 0.745 578 L CB -0.392 41.605 42.059 -0.103 0.000 0.894 578 L HN 0.019 nan 8.230 nan 0.000 0.432 579 L N -0.220 120.922 121.223 -0.135 0.000 2.046 579 L HA -0.196 4.144 4.340 0.001 0.000 0.208 579 L C 2.234 179.031 176.870 -0.122 0.000 1.077 579 L CA 1.604 56.313 54.840 -0.218 0.000 0.747 579 L CB -1.165 40.581 42.059 -0.521 0.000 0.896 579 L HN 0.295 nan 8.230 nan 0.000 0.432 580 D N -1.150 119.252 120.400 0.004 0.000 2.149 580 D HA -0.155 4.486 4.640 0.001 0.000 0.198 580 D C 2.182 178.475 176.300 -0.012 0.000 0.990 580 D CA 1.811 55.850 54.000 0.066 0.000 0.839 580 D CB -0.115 40.732 40.800 0.078 0.000 0.948 580 D HN 0.457 nan 8.370 nan 0.000 0.460 581 T N -1.544 112.936 114.554 -0.123 0.000 2.978 581 T HA 0.045 4.396 4.350 0.001 0.000 0.262 581 T C 2.298 177.008 174.700 0.017 0.000 1.063 581 T CA 0.172 62.171 62.100 -0.169 0.000 1.140 581 T CB -0.447 68.066 68.868 -0.592 0.000 0.886 581 T HN 0.097 nan 8.240 nan 0.000 0.470 582 L N 0.610 121.845 121.223 0.020 0.000 2.131 582 L HA 0.037 4.377 4.340 0.001 0.000 0.210 582 L C 2.927 179.874 176.870 0.128 0.000 1.092 582 L CA 1.223 56.163 54.840 0.166 0.000 0.759 582 L CB -0.532 41.581 42.059 0.091 0.000 0.903 582 L HN 0.240 nan 8.230 nan 0.000 0.435 583 K N 0.518 120.960 120.400 0.070 0.000 2.280 583 K HA -0.160 4.160 4.320 0.001 0.000 0.202 583 K C 1.728 178.385 176.600 0.096 0.000 1.047 583 K CA 1.164 57.496 56.287 0.074 0.000 0.942 583 K CB 0.191 32.735 32.500 0.073 0.000 0.739 583 K HN 0.299 nan 8.250 nan 0.000 0.457 584 K N -0.129 120.338 120.400 0.111 0.000 2.354 584 K HA 0.117 4.437 4.320 0.001 0.000 0.194 584 K C 1.751 178.435 176.600 0.140 0.000 1.045 584 K CA -0.101 56.252 56.287 0.110 0.000 1.026 584 K CB 0.300 32.856 32.500 0.093 0.000 0.866 584 K HN 0.065 nan 8.250 nan 0.000 0.530 585 L N 2.283 123.613 121.223 0.178 0.000 2.089 585 L HA -0.231 4.109 4.340 0.001 0.000 0.213 585 L C 1.005 177.948 176.870 0.122 0.000 1.079 585 L CA 1.266 56.200 54.840 0.158 0.000 0.758 585 L CB -0.533 41.628 42.059 0.170 0.000 0.891 585 L HN 0.373 nan 8.230 nan 0.000 0.433 586 N N -0.694 118.098 118.700 0.153 0.000 2.714 586 N HA 0.083 4.823 4.740 0.001 0.000 0.298 586 N C -0.324 175.339 175.510 0.254 0.000 1.298 586 N CA -0.093 53.089 53.050 0.220 0.000 1.007 586 N CB 0.218 38.816 38.487 0.184 0.000 1.318 586 N HN 0.019 nan 8.380 nan 0.000 0.516 587 K N 0.027 120.523 120.400 0.160 0.000 2.118 587 K HA 0.233 4.553 4.320 0.001 0.000 0.254 587 K C 1.354 177.831 176.600 -0.205 0.000 0.961 587 K CA -0.303 55.992 56.287 0.013 0.000 0.876 587 K CB 1.438 33.953 32.500 0.024 0.000 1.077 587 K HN 0.283 nan 8.250 nan 0.000 0.440 588 T N -1.819 112.632 114.554 -0.172 0.000 2.848 588 T HA -0.259 4.091 4.350 0.001 0.000 0.269 588 T C 0.876 175.437 174.700 -0.232 0.000 1.081 588 T CA 2.083 64.046 62.100 -0.228 0.000 1.125 588 T CB -0.123 68.682 68.868 -0.104 0.000 0.848 588 T HN 0.768 nan 8.240 nan 0.000 0.503 589 D N 0.410 120.716 120.400 -0.158 0.000 2.429 589 D HA -0.192 4.449 4.640 0.001 0.000 0.162 589 D C -0.303 175.961 176.300 -0.061 0.000 1.615 589 D CA 1.906 55.848 54.000 -0.097 0.000 1.630 589 D CB -1.528 39.203 40.800 -0.115 0.000 1.347 589 D HN 0.791 nan 8.370 nan 0.000 0.454 590 E N 0.552 120.712 120.200 -0.066 0.000 2.290 590 E HA 0.186 4.537 4.350 0.001 0.000 0.277 590 E C 0.933 177.516 176.600 -0.028 0.000 1.035 590 E CA 0.464 56.840 56.400 -0.040 0.000 0.873 590 E CB 1.279 30.956 29.700 -0.039 0.000 1.029 590 E HN 0.298 nan 8.360 nan 0.000 0.419 591 E N 2.625 122.814 120.200 -0.018 0.000 4.724 591 E HA -0.329 4.021 4.350 0.001 0.000 0.169 591 E C 0.532 177.126 176.600 -0.009 0.000 1.223 591 E CA 1.631 58.024 56.400 -0.012 0.000 2.386 591 E CB -0.897 28.797 29.700 -0.011 0.000 1.790 591 E HN 0.789 nan 8.360 nan 0.000 0.449 592 I N 0.000 120.563 120.570 -0.011 0.000 2.984 592 I HA 0.000 4.170 4.170 0.001 0.000 0.288 592 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 592 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 592 I HN 0.000 nan 8.210 nan 0.000 0.494