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 1zmc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADQPIDADVT VIGSGPGGYV AAIKAAQLGF KTVCIEKNET LGGTcLNVGc DATA SEQUENCE IPSKALLNNS HYYHMAHGTD FASRGIEMSE VRLNLDKMME QKSTAVKALT DATA SEQUENCE GGIAHLFKQN KVVHVNGYGK ITGKNQVTAT KADGGTQVID TKNILIATGS DATA SEQUENCE EVTPFPGITI DEDTIVSSTG ALSLKKVPEK MVVIGAGVIG VELGSVWQRL DATA SEQUENCE GADVTAVEFL GHVGGVGIDM EISKNFQRIL QKQGFKFKLN TKVTGATKKS DATA SEQUENCE DGKIDVSIEA ASGGKAEVIT CDVLLVCIGR RPFTKNLGLE ELGIELDPRG DATA SEQUENCE RIPVNTRFQT KIPNIYAIGD VVAGPMLAHK AEDEGIICVE GMAGGAVHID DATA SEQUENCE YNCVPSVIYT HPEVAWVGKS EEQLKEEGIE YKVGKFPFAA NSRAKTNADT DATA SEQUENCE DGMVKILGQK STDRVLGAHI LGPGAGEMVN EAALALEYGA SCEDIARVCH DATA SEQUENCE AHPTLSEAFR EANLAASFGK SINF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N -0.254 120.145 120.400 -0.001 0.000 2.968 2 D HA 0.489 5.129 4.640 0.000 0.000 0.301 2 D C -1.072 175.229 176.300 0.002 0.000 1.226 2 D CA 0.239 54.240 54.000 0.002 0.000 0.746 2 D CB 0.332 41.133 40.800 0.002 0.000 1.278 2 D HN 0.715 nan 8.370 nan 0.000 0.544 3 Q N -0.455 119.347 119.800 0.003 0.000 2.327 3 Q HA 0.582 4.922 4.340 0.000 0.000 0.265 3 Q C -2.994 173.008 176.000 0.004 0.000 0.993 3 Q CA -1.805 54.000 55.803 0.003 0.000 0.885 3 Q CB 0.906 29.646 28.738 0.002 0.000 1.379 3 Q HN -0.124 nan 8.270 nan 0.000 0.408 4 P HA 0.134 nan 4.420 nan 0.000 0.267 4 P C -0.943 176.360 177.300 0.005 0.000 1.201 4 P CA -0.088 63.016 63.100 0.005 0.000 0.775 4 P CB 0.480 32.183 31.700 0.006 0.000 0.854 5 I N 0.864 121.437 120.570 0.005 0.000 2.608 5 I HA 0.328 4.498 4.170 0.000 0.000 0.295 5 I C -0.979 175.140 176.117 0.004 0.000 1.049 5 I CA -0.745 60.557 61.300 0.004 0.000 1.063 5 I CB 1.685 39.686 38.000 0.002 0.000 1.248 5 I HN 0.169 nan 8.210 nan 0.000 0.424 6 D N 7.129 127.531 120.400 0.004 0.000 2.175 6 D HA 0.643 5.283 4.640 0.000 0.000 0.248 6 D C -0.746 175.557 176.300 0.004 0.000 1.047 6 D CA -0.164 53.839 54.000 0.006 0.000 0.883 6 D CB 2.075 42.881 40.800 0.009 0.000 1.180 6 D HN 0.653 nan 8.370 nan 0.000 0.438 7 A N 1.486 124.307 122.820 0.001 0.000 2.587 7 A HA 0.361 4.681 4.320 0.000 0.000 0.293 7 A C -0.124 177.455 177.584 -0.007 0.000 1.087 7 A CA -0.637 51.398 52.037 -0.005 0.000 0.692 7 A CB 1.804 20.791 19.000 -0.021 0.000 1.291 7 A HN 0.382 nan 8.150 nan 0.000 0.407 8 D N -0.464 119.932 120.400 -0.006 0.000 2.262 8 D HA 0.175 4.815 4.640 0.000 0.000 0.212 8 D C 0.046 176.249 176.300 -0.162 0.000 0.964 8 D CA 1.478 55.459 54.000 -0.031 0.000 0.875 8 D CB 0.635 41.489 40.800 0.090 0.000 0.996 8 D HN 0.228 nan 8.370 nan 0.000 0.497 9 V N 1.084 120.895 119.914 -0.171 0.000 2.525 9 V HA 0.302 4.422 4.120 0.000 0.000 0.299 9 V C -0.412 175.602 176.094 -0.133 0.000 1.034 9 V CA -0.555 61.610 62.300 -0.225 0.000 0.863 9 V CB 2.144 33.743 31.823 -0.374 0.000 0.999 9 V HN -0.139 nan 8.190 nan 0.000 0.423 10 T N 4.284 118.776 114.554 -0.103 0.000 2.791 10 T HA 0.539 4.889 4.350 0.000 0.000 0.288 10 T C -0.358 174.305 174.700 -0.062 0.000 0.999 10 T CA -0.378 61.683 62.100 -0.066 0.000 0.952 10 T CB 1.525 70.373 68.868 -0.034 0.000 0.938 10 T HN 0.341 nan 8.240 nan 0.000 0.444 11 V N 5.329 125.207 119.914 -0.060 0.000 2.370 11 V HA 0.439 4.559 4.120 0.000 0.000 0.279 11 V C 0.073 176.165 176.094 -0.004 0.000 1.029 11 V CA -0.790 61.485 62.300 -0.042 0.000 0.870 11 V CB 1.090 32.881 31.823 -0.054 0.000 0.984 11 V HN 0.811 nan 8.190 nan 0.000 0.451 12 I N 4.966 125.538 120.570 0.003 0.000 2.291 12 I HA 0.711 4.881 4.170 0.000 0.000 0.290 12 I C 0.735 176.866 176.117 0.022 0.000 1.050 12 I CA 0.128 61.434 61.300 0.009 0.000 1.245 12 I CB 0.960 38.957 38.000 -0.005 0.000 1.405 12 I HN 0.879 nan 8.210 nan 0.000 0.478 13 G N 3.782 112.606 108.800 0.040 0.000 2.697 13 G HA2 -0.057 3.903 3.960 0.000 0.000 0.684 13 G HA3 -0.057 3.903 3.960 0.000 0.000 0.684 13 G C -0.167 174.790 174.900 0.095 0.000 1.274 13 G CA -0.271 44.861 45.100 0.053 0.000 0.806 13 G HN 0.687 nan 8.290 nan 0.000 0.644 14 S N 0.641 116.400 115.700 0.098 0.000 2.741 14 S HA 0.615 5.085 4.470 0.000 0.000 0.247 14 S C 1.231 175.924 174.600 0.154 0.000 1.050 14 S CA 0.777 59.070 58.200 0.154 0.000 1.025 14 S CB 0.508 63.752 63.200 0.074 0.000 0.897 14 S HN 1.936 nan 8.310 nan 0.000 0.508 15 G N 2.378 111.255 108.800 0.128 0.000 2.525 15 G HA2 0.418 4.378 3.960 0.000 0.000 0.276 15 G HA3 0.418 4.378 3.960 0.000 0.000 0.276 15 G C -1.593 173.454 174.900 0.244 0.000 1.388 15 G CA -1.458 43.722 45.100 0.132 0.000 1.050 15 G HN 0.186 nan 8.290 nan 0.000 0.520 16 P HA -0.136 nan 4.420 nan 0.000 0.216 16 P C 1.958 179.238 177.300 -0.034 0.000 1.154 16 P CA 2.082 65.272 63.100 0.150 0.000 0.865 16 P CB -0.015 31.744 31.700 0.098 0.000 0.789 17 G N -0.844 107.949 108.800 -0.012 0.000 2.404 17 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 17 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 17 G C 1.801 176.656 174.900 -0.074 0.000 1.189 17 G CA 0.862 45.922 45.100 -0.067 0.000 0.789 17 G HN 0.350 nan 8.290 nan 0.000 0.533 18 G N 0.445 109.249 108.800 0.006 0.000 2.433 18 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 18 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 18 G C 1.737 176.694 174.900 0.095 0.000 1.186 18 G CA 1.429 46.553 45.100 0.040 0.000 0.779 18 G HN 0.593 nan 8.290 nan 0.000 0.543 19 Y N 0.857 121.231 120.300 0.124 0.000 2.242 19 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 19 Y C 2.416 178.446 175.900 0.215 0.000 1.137 19 Y CA 1.258 59.522 58.100 0.272 0.000 1.181 19 Y CB -0.632 37.895 38.460 0.112 0.000 0.989 19 Y HN 0.015 nan 8.280 nan 0.000 0.527 20 V N 1.096 120.556 119.914 -0.756 0.000 2.548 20 V HA -0.189 3.931 4.120 0.000 0.000 0.249 20 V C 2.769 178.721 176.094 -0.236 0.000 1.055 20 V CA 1.530 63.463 62.300 -0.611 0.000 1.065 20 V CB -1.207 30.273 31.823 -0.573 0.000 0.681 20 V HN 0.653 nan 8.190 nan 0.000 0.462 21 A N 0.030 122.744 122.820 -0.177 0.000 1.872 21 A HA -0.038 4.282 4.320 0.000 0.000 0.214 21 A C 2.460 179.986 177.584 -0.098 0.000 1.187 21 A CA 1.755 53.712 52.037 -0.134 0.000 0.614 21 A CB -0.804 18.111 19.000 -0.142 0.000 0.826 21 A HN 0.528 nan 8.150 nan 0.000 0.442 22 A N 0.279 123.052 122.820 -0.078 0.000 1.884 22 A HA -0.208 4.112 4.320 0.000 0.000 0.219 22 A C 2.137 179.658 177.584 -0.104 0.000 1.197 22 A CA 1.870 53.828 52.037 -0.132 0.000 0.637 22 A CB -0.766 18.082 19.000 -0.252 0.000 0.827 22 A HN 0.520 nan 8.150 nan 0.000 0.450 23 I N -1.066 119.498 120.570 -0.011 0.000 2.142 23 I HA -0.252 3.918 4.170 0.000 0.000 0.240 23 I C 2.553 178.676 176.117 0.011 0.000 1.078 23 I CA 1.904 63.229 61.300 0.041 0.000 1.343 23 I CB -0.255 37.820 38.000 0.125 0.000 1.046 23 I HN 0.257 nan 8.210 nan 0.000 0.405 24 K N 1.468 121.860 120.400 -0.012 0.000 2.032 24 K HA -0.148 4.172 4.320 0.000 0.000 0.209 24 K C 2.077 178.696 176.600 0.031 0.000 1.048 24 K CA 1.779 58.063 56.287 -0.006 0.000 0.927 24 K CB -0.500 31.981 32.500 -0.031 0.000 0.712 24 K HN 0.295 nan 8.250 nan 0.000 0.441 25 A N 0.527 123.375 122.820 0.046 0.000 1.883 25 A HA -0.141 4.179 4.320 0.000 0.000 0.217 25 A C 2.394 180.085 177.584 0.179 0.000 1.186 25 A CA 2.372 54.519 52.037 0.184 0.000 0.624 25 A CB -1.248 17.794 19.000 0.069 0.000 0.822 25 A HN 0.435 nan 8.150 nan 0.000 0.444 26 A N -0.843 122.016 122.820 0.066 0.000 1.902 26 A HA -0.231 4.089 4.320 0.000 0.000 0.217 26 A C 2.103 179.697 177.584 0.017 0.000 1.181 26 A CA 1.693 53.753 52.037 0.038 0.000 0.623 26 A CB -0.608 18.388 19.000 -0.007 0.000 0.818 26 A HN 0.678 nan 8.150 nan 0.000 0.443 27 Q N -0.683 119.125 119.800 0.013 0.000 2.224 27 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 27 Q C 1.578 177.556 176.000 -0.037 0.000 0.970 27 Q CA 0.930 56.730 55.803 -0.005 0.000 0.865 27 Q CB -0.222 28.518 28.738 0.004 0.000 0.922 27 Q HN 0.666 nan 8.270 nan 0.000 0.445 28 L N -1.022 120.172 121.223 -0.050 0.000 2.599 28 L HA 0.111 4.451 4.340 0.000 0.000 0.230 28 L C 1.173 177.871 176.870 -0.286 0.000 1.141 28 L CA 0.510 55.261 54.840 -0.148 0.000 0.877 28 L CB 0.134 42.103 42.059 -0.150 0.000 1.009 28 L HN 0.425 nan 8.230 nan 0.000 0.447 29 G N -0.924 107.764 108.800 -0.187 0.000 2.195 29 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 29 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 29 G C 0.135 174.952 174.900 -0.140 0.000 0.990 29 G CA -0.630 44.356 45.100 -0.190 0.000 0.639 29 G HN 0.095 nan 8.290 nan 0.000 0.514 30 F N 1.480 121.407 119.950 -0.039 0.000 2.459 30 F HA 0.465 4.992 4.527 0.000 0.000 0.346 30 F C 1.094 176.867 175.800 -0.045 0.000 1.128 30 F CA -0.143 57.832 58.000 -0.042 0.000 1.268 30 F CB 0.883 39.849 39.000 -0.056 0.000 1.161 30 F HN -0.002 nan 8.300 nan 0.000 0.583 31 K N 2.230 122.737 120.400 0.179 0.000 2.292 31 K HA 0.212 4.532 4.320 0.000 0.000 0.290 31 K C -0.816 175.806 176.600 0.037 0.000 1.083 31 K CA -0.058 56.273 56.287 0.072 0.000 0.918 31 K CB 0.091 32.621 32.500 0.050 0.000 1.089 31 K HN 0.677 nan 8.250 nan 0.000 0.473 32 T N 2.980 117.534 114.554 -0.001 0.000 2.824 32 T HA 0.365 4.715 4.350 0.000 0.000 0.280 32 T C -0.756 173.885 174.700 -0.098 0.000 0.995 32 T CA -0.657 61.406 62.100 -0.061 0.000 1.009 32 T CB 1.588 70.407 68.868 -0.081 0.000 0.955 32 T HN 0.255 nan 8.240 nan 0.000 0.452 33 V N 1.883 121.737 119.914 -0.100 0.000 2.680 33 V HA 0.569 4.689 4.120 0.000 0.000 0.309 33 V C -0.434 175.600 176.094 -0.100 0.000 1.052 33 V CA -0.857 61.391 62.300 -0.087 0.000 0.908 33 V CB 1.950 33.751 31.823 -0.038 0.000 1.001 33 V HN 1.079 nan 8.190 nan 0.000 0.431 34 C N 6.580 125.828 119.300 -0.086 0.000 2.364 34 C HA 0.718 5.178 4.460 0.000 0.000 0.324 34 C C -0.423 174.642 174.990 0.125 0.000 1.234 34 C CA -0.482 58.526 59.018 -0.016 0.000 1.417 34 C CB -0.436 27.256 27.740 -0.080 0.000 2.101 34 C HN 0.800 nan 8.230 nan 0.000 0.466 35 I N 4.755 125.387 120.570 0.104 0.000 2.377 35 I HA 0.521 4.691 4.170 0.000 0.000 0.293 35 I C -0.386 175.806 176.117 0.125 0.000 0.987 35 I CA 0.104 61.479 61.300 0.124 0.000 1.185 35 I CB 1.574 39.611 38.000 0.062 0.000 1.341 35 I HN 0.586 nan 8.210 nan 0.000 0.455 36 E N 5.477 125.779 120.200 0.170 0.000 2.263 36 E HA 0.247 4.597 4.350 0.000 0.000 0.268 36 E C 0.052 176.719 176.600 0.112 0.000 0.884 36 E CA -0.810 55.666 56.400 0.127 0.000 0.766 36 E CB 1.468 31.256 29.700 0.147 0.000 1.196 36 E HN 0.569 nan 8.360 nan 0.000 0.416 37 K N 2.742 123.173 120.400 0.051 0.000 2.167 37 K HA 0.104 4.424 4.320 0.000 0.000 0.203 37 K C 0.268 176.918 176.600 0.084 0.000 1.052 37 K CA 0.307 56.641 56.287 0.079 0.000 0.956 37 K CB -0.049 32.492 32.500 0.068 0.000 0.735 37 K HN 0.228 nan 8.250 nan 0.000 0.451 38 N N 2.002 120.735 118.700 0.054 0.000 2.347 38 N HA 0.001 4.741 4.740 0.000 0.000 0.253 38 N C 0.445 175.987 175.510 0.054 0.000 1.274 38 N CA -0.114 52.960 53.050 0.039 0.000 0.941 38 N CB 0.684 39.175 38.487 0.006 0.000 1.200 38 N HN 0.236 nan 8.380 nan 0.000 0.514 39 E N -0.709 119.512 120.200 0.036 0.000 2.427 39 E HA 0.044 4.394 4.350 0.000 0.000 0.196 39 E C -0.193 176.428 176.600 0.034 0.000 1.028 39 E CA 0.663 57.087 56.400 0.039 0.000 0.864 39 E CB 0.188 29.901 29.700 0.021 0.000 0.813 39 E HN 0.350 nan 8.360 nan 0.000 0.514 40 T N 0.661 115.220 114.554 0.007 0.000 2.900 40 T HA 0.433 4.783 4.350 0.000 0.000 0.295 40 T C -0.338 174.315 174.700 -0.078 0.000 1.044 40 T CA -0.730 61.347 62.100 -0.037 0.000 0.995 40 T CB 1.645 70.481 68.868 -0.053 0.000 1.072 40 T HN -0.047 nan 8.240 nan 0.000 0.473 41 L N 1.302 122.424 121.223 -0.169 0.000 2.421 41 L HA 0.627 4.967 4.340 0.000 0.000 0.263 41 L C 1.508 178.233 176.870 -0.243 0.000 1.122 41 L CA 0.004 54.690 54.840 -0.256 0.000 0.804 41 L CB 0.658 42.426 42.059 -0.485 0.000 1.150 41 L HN 1.029 nan 8.230 nan 0.000 0.457 42 G N 0.043 108.715 108.800 -0.213 0.000 2.255 42 G HA2 -0.008 3.952 3.960 0.000 0.000 0.196 42 G HA3 -0.008 3.952 3.960 0.000 0.000 0.196 42 G C 0.611 175.476 174.900 -0.057 0.000 0.998 42 G CA -0.063 44.925 45.100 -0.187 0.000 0.656 42 G HN 1.333 nan 8.290 nan 0.000 0.490 43 G N -0.432 108.346 108.800 -0.038 0.000 2.578 43 G HA2 -0.132 3.828 3.960 0.000 0.000 0.284 43 G HA3 -0.132 3.828 3.960 0.000 0.000 0.284 43 G C 1.143 176.031 174.900 -0.020 0.000 1.283 43 G CA 1.417 46.508 45.100 -0.015 0.000 0.944 43 G HN 1.292 nan 8.290 nan 0.000 0.558 44 T N -0.529 114.018 114.554 -0.010 0.000 2.635 44 T HA -0.269 4.081 4.350 0.000 0.000 0.267 44 T C 2.462 177.160 174.700 -0.003 0.000 1.040 44 T CA 2.666 64.760 62.100 -0.009 0.000 1.156 44 T CB -0.749 68.120 68.868 0.001 0.000 0.863 44 T HN 0.977 nan 8.240 nan 0.000 0.430 45 c N 0.753 119.358 118.600 0.009 0.000 2.413 45 c HA 0.025 4.595 4.570 0.000 0.000 0.277 45 c C 2.589 176.670 174.090 -0.015 0.000 1.228 45 c CA 0.581 56.915 56.329 0.008 0.000 1.731 45 c CB -1.425 41.104 42.510 0.033 0.000 2.042 45 c HN 0.583 nan 8.230 nan 0.000 0.468 46 L N 0.745 121.951 121.223 -0.028 0.000 2.072 46 L HA -0.056 4.284 4.340 0.000 0.000 0.205 46 L C 2.356 179.193 176.870 -0.055 0.000 1.079 46 L CA 1.734 56.540 54.840 -0.056 0.000 0.752 46 L CB -0.613 41.388 42.059 -0.097 0.000 0.906 46 L HN 0.532 nan 8.230 nan 0.000 0.436 47 N N -0.564 118.107 118.700 -0.048 0.000 2.305 47 N HA -0.061 4.679 4.740 0.000 0.000 0.179 47 N C 1.078 176.571 175.510 -0.027 0.000 1.019 47 N CA 1.717 54.742 53.050 -0.041 0.000 0.869 47 N CB 0.532 38.993 38.487 -0.044 0.000 1.000 47 N HN 0.347 nan 8.380 nan 0.000 0.431 48 V N -3.346 116.556 119.914 -0.020 0.000 3.111 48 V HA 0.630 4.750 4.120 0.000 0.000 0.343 48 V C 0.512 176.606 176.094 -0.000 0.000 1.417 48 V CA -0.245 62.050 62.300 -0.008 0.000 1.142 48 V CB 0.534 32.353 31.823 -0.007 0.000 1.114 48 V HN 0.139 nan 8.190 nan 0.000 0.520 49 G N -0.128 108.668 108.800 -0.007 0.000 3.359 49 G HA2 0.215 4.175 3.960 0.000 0.000 0.187 49 G HA3 0.215 4.175 3.960 0.000 0.000 0.187 49 G C 0.991 175.881 174.900 -0.017 0.000 1.294 49 G CA 0.643 45.743 45.100 0.000 0.000 0.769 49 G HN 0.270 nan 8.290 nan 0.000 0.733 50 c N 1.097 119.684 118.600 -0.022 0.000 2.349 50 c HA -0.129 4.441 4.570 0.000 0.000 0.274 50 c C 2.779 176.801 174.090 -0.114 0.000 1.178 50 c CA 0.769 57.057 56.329 -0.069 0.000 1.769 50 c CB -1.435 41.041 42.510 -0.057 0.000 2.047 50 c HN 0.423 nan 8.230 nan 0.000 0.448 51 I N 2.529 123.048 120.570 -0.085 0.000 2.099 51 I HA -0.122 4.048 4.170 0.000 0.000 0.239 51 I C 0.151 176.221 176.117 -0.079 0.000 1.066 51 I CA 1.874 63.120 61.300 -0.089 0.000 1.324 51 I CB -2.938 35.021 38.000 -0.068 0.000 1.037 51 I HN 0.260 nan 8.210 nan 0.000 0.401 52 P HA -0.102 nan 4.420 nan 0.000 0.218 52 P C 1.862 179.130 177.300 -0.055 0.000 1.149 52 P CA 1.938 65.010 63.100 -0.047 0.000 0.817 52 P CB -0.106 31.578 31.700 -0.028 0.000 0.785 53 S N 0.337 116.004 115.700 -0.054 0.000 2.355 53 S HA -0.117 4.353 4.470 0.000 0.000 0.222 53 S C 2.055 176.603 174.600 -0.087 0.000 1.031 53 S CA 1.051 59.219 58.200 -0.053 0.000 0.993 53 S CB -0.954 62.232 63.200 -0.024 0.000 0.859 53 S HN -0.026 nan 8.310 nan 0.000 0.453 54 K N 2.131 122.443 120.400 -0.146 0.000 2.147 54 K HA 0.219 4.539 4.320 0.000 0.000 0.205 54 K C 2.309 178.851 176.600 -0.097 0.000 1.049 54 K CA 1.164 57.342 56.287 -0.183 0.000 0.936 54 K CB -0.943 31.355 32.500 -0.336 0.000 0.722 54 K HN 0.502 nan 8.250 nan 0.000 0.446 55 A N 0.660 123.430 122.820 -0.082 0.000 1.858 55 A HA -0.156 4.164 4.320 0.000 0.000 0.216 55 A C 2.103 179.655 177.584 -0.053 0.000 1.190 55 A CA 1.446 53.453 52.037 -0.050 0.000 0.617 55 A CB -0.751 18.220 19.000 -0.049 0.000 0.827 55 A HN 0.212 nan 8.150 nan 0.000 0.443 56 L N -0.792 120.379 121.223 -0.087 0.000 2.046 56 L HA -0.194 4.146 4.340 0.000 0.000 0.208 56 L C 2.640 179.437 176.870 -0.122 0.000 1.077 56 L CA 1.083 55.839 54.840 -0.141 0.000 0.747 56 L CB -0.614 41.321 42.059 -0.207 0.000 0.896 56 L HN 0.386 nan 8.230 nan 0.000 0.432 57 L N -0.271 120.907 121.223 -0.075 0.000 2.012 57 L HA -0.276 4.064 4.340 0.000 0.000 0.210 57 L C 2.499 179.374 176.870 0.008 0.000 1.073 57 L CA 1.611 56.439 54.840 -0.021 0.000 0.748 57 L CB -0.594 41.480 42.059 0.025 0.000 0.891 57 L HN 0.431 nan 8.230 nan 0.000 0.431 58 N N -0.242 118.463 118.700 0.008 0.000 2.080 58 N HA -0.193 4.547 4.740 0.000 0.000 0.189 58 N C 1.603 177.157 175.510 0.074 0.000 1.036 58 N CA 1.335 54.403 53.050 0.029 0.000 0.846 58 N CB 0.058 38.593 38.487 0.080 0.000 1.015 58 N HN 0.327 nan 8.380 nan 0.000 0.423 59 N N 0.878 119.624 118.700 0.077 0.000 2.069 59 N HA -0.147 4.593 4.740 0.000 0.000 0.191 59 N C 1.965 177.517 175.510 0.071 0.000 1.031 59 N CA 1.696 54.804 53.050 0.097 0.000 0.852 59 N CB -0.750 37.744 38.487 0.012 0.000 1.018 59 N HN 0.376 nan 8.380 nan 0.000 0.423 60 S N 0.248 115.942 115.700 -0.011 0.000 2.399 60 S HA -0.189 4.281 4.470 0.000 0.000 0.231 60 S C 1.857 176.508 174.600 0.084 0.000 1.022 60 S CA 1.002 59.200 58.200 -0.003 0.000 0.983 60 S CB -0.710 62.413 63.200 -0.128 0.000 0.803 60 S HN 0.487 nan 8.310 nan 0.000 0.480 61 H N -0.083 118.959 119.070 -0.046 0.000 2.357 61 H HA -0.078 4.478 4.556 0.000 0.000 0.301 61 H C 1.658 176.906 175.328 -0.133 0.000 1.082 61 H CA 1.612 57.594 56.048 -0.110 0.000 1.342 61 H CB -0.294 29.311 29.762 -0.263 0.000 1.389 61 H HN 0.476 nan 8.280 nan 0.000 0.511 62 Y N -0.082 120.090 120.300 -0.213 0.000 2.293 62 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 62 Y C 2.563 178.296 175.900 -0.279 0.000 1.137 62 Y CA 1.137 59.063 58.100 -0.290 0.000 1.202 62 Y CB -0.954 37.453 38.460 -0.090 0.000 0.990 62 Y HN 0.312 nan 8.280 nan 0.000 0.537 63 Y N -0.156 120.096 120.300 -0.079 0.000 2.181 63 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 63 Y C 2.797 178.644 175.900 -0.087 0.000 1.146 63 Y CA 2.156 60.202 58.100 -0.091 0.000 1.164 63 Y CB -0.936 37.476 38.460 -0.079 0.000 0.982 63 Y HN 0.318 nan 8.280 nan 0.000 0.515 64 H N -0.670 118.230 119.070 -0.284 0.000 2.387 64 H HA -0.156 4.400 4.556 0.000 0.000 0.299 64 H C 1.831 176.937 175.328 -0.369 0.000 1.099 64 H CA 1.509 57.361 56.048 -0.327 0.000 1.315 64 H CB 0.139 29.782 29.762 -0.198 0.000 1.380 64 H HN 0.306 nan 8.280 nan 0.000 0.513 65 M N 0.124 119.367 119.600 -0.595 0.000 2.254 65 M HA -0.048 4.432 4.480 0.000 0.000 0.265 65 M C 2.588 178.440 176.300 -0.747 0.000 1.066 65 M CA 1.064 55.981 55.300 -0.639 0.000 1.123 65 M CB -0.748 31.531 32.600 -0.535 0.000 1.388 65 M HN 0.392 nan 8.290 nan 0.000 0.425 66 A N -1.010 121.317 122.820 -0.821 0.000 1.887 66 A HA -0.125 4.195 4.320 0.000 0.000 0.212 66 A C 2.140 179.497 177.584 -0.378 0.000 1.198 66 A CA 1.026 52.624 52.037 -0.731 0.000 0.628 66 A CB -0.879 17.767 19.000 -0.589 0.000 0.847 66 A HN 0.503 nan 8.150 nan 0.000 0.449 67 H N 0.311 119.070 119.070 -0.519 0.000 2.395 67 H HA 0.027 4.583 4.556 0.000 0.000 0.299 67 H C 1.391 176.555 175.328 -0.273 0.000 1.070 67 H CA 1.313 57.099 56.048 -0.437 0.000 1.356 67 H CB -0.297 28.981 29.762 -0.807 0.000 1.401 67 H HN 0.412 nan 8.280 nan 0.000 0.524 68 G N -0.591 108.104 108.800 -0.175 0.000 2.485 68 G HA2 0.022 3.982 3.960 0.000 0.000 0.260 68 G HA3 0.022 3.982 3.960 0.000 0.000 0.260 68 G C 1.185 175.995 174.900 -0.150 0.000 1.459 68 G CA 0.595 45.624 45.100 -0.119 0.000 1.060 68 G HN 0.430 nan 8.290 nan 0.000 0.546 69 T N -2.944 111.548 114.554 -0.103 0.000 3.067 69 T HA -0.002 4.348 4.350 0.000 0.000 0.257 69 T C 1.562 176.247 174.700 -0.025 0.000 1.105 69 T CA 1.320 63.386 62.100 -0.056 0.000 1.104 69 T CB 0.002 68.855 68.868 -0.024 0.000 0.925 69 T HN 0.460 nan 8.240 nan 0.000 0.498 70 D N 0.705 121.076 120.400 -0.050 0.000 2.103 70 D HA -0.155 4.485 4.640 0.000 0.000 0.190 70 D C 1.557 177.974 176.300 0.195 0.000 0.997 70 D CA 1.277 55.306 54.000 0.047 0.000 0.833 70 D CB -0.161 40.648 40.800 0.016 0.000 0.961 70 D HN 0.330 nan 8.370 nan 0.000 0.447 71 F N 1.352 121.246 119.950 -0.093 0.000 2.171 71 F HA -0.062 4.465 4.527 0.000 0.000 0.300 71 F C 2.597 178.363 175.800 -0.056 0.000 1.090 71 F CA 0.769 58.729 58.000 -0.067 0.000 1.293 71 F CB -1.185 37.772 39.000 -0.072 0.000 1.013 71 F HN -0.009 nan 8.300 nan 0.000 0.486 72 A N -0.148 122.750 122.820 0.129 0.000 1.940 72 A HA -0.217 4.103 4.320 0.000 0.000 0.219 72 A C 2.297 179.893 177.584 0.020 0.000 1.176 72 A CA 2.116 54.181 52.037 0.046 0.000 0.631 72 A CB -1.171 17.837 19.000 0.013 0.000 0.814 72 A HN 0.405 nan 8.150 nan 0.000 0.446 73 S N -1.104 114.609 115.700 0.023 0.000 2.555 73 S HA 0.023 4.493 4.470 0.000 0.000 0.230 73 S C 1.474 176.067 174.600 -0.011 0.000 0.978 73 S CA 0.753 58.957 58.200 0.007 0.000 0.934 73 S CB -0.192 63.016 63.200 0.015 0.000 0.766 73 S HN 0.613 nan 8.310 nan 0.000 0.533 74 R N 0.222 120.702 120.500 -0.034 0.000 2.397 74 R HA 0.331 4.671 4.340 0.000 0.000 0.241 74 R C 1.232 177.482 176.300 -0.084 0.000 0.914 74 R CA 0.385 56.436 56.100 -0.081 0.000 1.071 74 R CB 0.360 30.557 30.300 -0.171 0.000 1.116 74 R HN 0.504 nan 8.270 nan 0.000 0.524 75 G N 1.590 110.358 108.800 -0.053 0.000 2.136 75 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 75 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 75 G C 0.069 174.938 174.900 -0.053 0.000 0.989 75 G CA -0.302 44.771 45.100 -0.045 0.000 0.682 75 G HN 0.245 nan 8.290 nan 0.000 0.522 76 I N 1.457 121.991 120.570 -0.059 0.000 2.310 76 I HA 0.272 4.442 4.170 0.000 0.000 0.287 76 I C 0.238 176.379 176.117 0.040 0.000 1.073 76 I CA -0.277 61.000 61.300 -0.039 0.000 1.216 76 I CB 0.776 38.691 38.000 -0.142 0.000 1.415 76 I HN 0.105 nan 8.210 nan 0.000 0.480 77 E N 6.868 127.079 120.200 0.020 0.000 2.115 77 E HA 0.528 4.878 4.350 0.000 0.000 0.282 77 E C -0.734 175.881 176.600 0.024 0.000 0.987 77 E CA -0.467 55.946 56.400 0.020 0.000 0.797 77 E CB 1.508 31.210 29.700 0.004 0.000 1.086 77 E HN 0.430 nan 8.360 nan 0.000 0.397 78 M N 0.915 120.528 119.600 0.022 0.000 2.755 78 M HA 0.403 4.883 4.480 0.000 0.000 0.298 78 M C -0.806 175.489 176.300 -0.008 0.000 1.251 78 M CA -0.690 54.617 55.300 0.013 0.000 0.817 78 M CB 2.317 34.930 32.600 0.021 0.000 1.760 78 M HN 0.277 nan 8.290 nan 0.000 0.473 79 S N 0.135 115.831 115.700 -0.007 0.000 2.614 79 S HA 0.680 5.150 4.470 0.000 0.000 0.288 79 S C -1.052 173.544 174.600 -0.007 0.000 1.137 79 S CA -0.874 57.318 58.200 -0.014 0.000 0.992 79 S CB 1.564 64.760 63.200 -0.007 0.000 1.026 79 S HN 0.788 nan 8.310 nan 0.000 0.486 80 E N 0.974 121.164 120.200 -0.016 0.000 3.783 80 E HA -0.156 4.194 4.350 0.000 0.000 0.154 80 E C -1.548 175.075 176.600 0.038 0.000 1.748 80 E CA 0.114 56.522 56.400 0.012 0.000 0.854 80 E CB -1.548 28.166 29.700 0.023 0.000 1.075 80 E HN 0.632 nan 8.360 nan 0.000 0.360 81 V N 5.817 125.762 119.914 0.051 0.000 2.385 81 V HA 0.456 4.576 4.120 0.000 0.000 0.269 81 V C 0.777 177.022 176.094 0.251 0.000 1.043 81 V CA 0.347 62.713 62.300 0.110 0.000 0.906 81 V CB 0.855 32.703 31.823 0.043 0.000 0.995 81 V HN 0.530 nan 8.190 nan 0.000 0.467 82 R N 4.711 125.334 120.500 0.206 0.000 2.637 82 R HA 0.660 5.000 4.340 0.000 0.000 0.291 82 R C -1.125 175.279 176.300 0.173 0.000 0.963 82 R CA -0.999 55.224 56.100 0.205 0.000 0.901 82 R CB 2.051 32.416 30.300 0.109 0.000 1.160 82 R HN 0.496 nan 8.270 nan 0.000 0.457 83 L N 2.414 123.681 121.223 0.074 0.000 2.331 83 L HA 0.276 4.616 4.340 0.000 0.000 0.278 83 L C -0.602 176.210 176.870 -0.097 0.000 1.106 83 L CA 0.105 54.842 54.840 -0.171 0.000 0.824 83 L CB 0.685 42.459 42.059 -0.476 0.000 1.142 83 L HN 0.773 nan 8.230 nan 0.000 0.443 84 N N 4.438 123.083 118.700 -0.092 0.000 2.800 84 N HA 0.078 4.818 4.740 0.000 0.000 0.240 84 N C 0.542 176.008 175.510 -0.073 0.000 1.096 84 N CA -0.447 52.571 53.050 -0.054 0.000 0.877 84 N CB 0.407 38.879 38.487 -0.025 0.000 1.138 84 N HN 0.713 nan 8.380 nan 0.000 0.509 85 L N 2.293 123.473 121.223 -0.071 0.000 2.081 85 L HA -0.102 4.238 4.340 0.000 0.000 0.212 85 L C 1.324 178.178 176.870 -0.027 0.000 1.080 85 L CA 1.858 56.666 54.840 -0.053 0.000 0.754 85 L CB -0.264 41.798 42.059 0.004 0.000 0.893 85 L HN 0.481 nan 8.230 nan 0.000 0.433 86 D N -0.544 119.845 120.400 -0.018 0.000 2.104 86 D HA -0.233 4.407 4.640 0.000 0.000 0.194 86 D C 2.132 178.422 176.300 -0.017 0.000 0.994 86 D CA 1.365 55.359 54.000 -0.010 0.000 0.830 86 D CB 0.055 40.850 40.800 -0.008 0.000 0.959 86 D HN 0.206 nan 8.370 nan 0.000 0.452 87 K N 0.686 121.072 120.400 -0.023 0.000 2.057 87 K HA -0.051 4.269 4.320 0.000 0.000 0.207 87 K C 2.116 178.698 176.600 -0.030 0.000 1.049 87 K CA 0.765 57.038 56.287 -0.022 0.000 0.931 87 K CB -0.393 32.095 32.500 -0.020 0.000 0.714 87 K HN 0.050 nan 8.250 nan 0.000 0.440 88 M N -0.556 119.015 119.600 -0.048 0.000 2.117 88 M HA -0.162 4.318 4.480 0.000 0.000 0.262 88 M C 1.571 177.838 176.300 -0.054 0.000 1.065 88 M CA 1.477 56.739 55.300 -0.063 0.000 1.114 88 M CB 0.010 32.541 32.600 -0.115 0.000 1.361 88 M HN 0.160 nan 8.290 nan 0.000 0.408 89 M N -0.469 119.106 119.600 -0.042 0.000 2.296 89 M HA -0.165 4.315 4.480 0.000 0.000 0.265 89 M C 1.916 178.204 176.300 -0.020 0.000 1.064 89 M CA 1.437 56.722 55.300 -0.025 0.000 1.109 89 M CB -1.270 31.329 32.600 -0.000 0.000 1.396 89 M HN 0.443 nan 8.290 nan 0.000 0.430 90 E N 0.082 120.270 120.200 -0.019 0.000 2.047 90 E HA -0.224 4.126 4.350 0.000 0.000 0.191 90 E C 2.047 178.636 176.600 -0.018 0.000 0.987 90 E CA 0.930 57.320 56.400 -0.016 0.000 0.799 90 E CB 0.022 29.714 29.700 -0.014 0.000 0.752 90 E HN 0.346 nan 8.360 nan 0.000 0.449 91 Q N 1.529 121.317 119.800 -0.020 0.000 2.112 91 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 91 Q C 2.067 178.054 176.000 -0.022 0.000 0.987 91 Q CA 1.815 57.607 55.803 -0.018 0.000 0.858 91 Q CB -0.257 28.473 28.738 -0.014 0.000 0.905 91 Q HN 0.205 nan 8.270 nan 0.000 0.420 92 K N -0.381 120.003 120.400 -0.027 0.000 2.009 92 K HA -0.110 4.210 4.320 0.000 0.000 0.210 92 K C 2.162 178.745 176.600 -0.028 0.000 1.049 92 K CA 1.750 58.018 56.287 -0.032 0.000 0.929 92 K CB -0.082 32.396 32.500 -0.036 0.000 0.714 92 K HN 0.108 nan 8.250 nan 0.000 0.440 93 S N 0.260 115.946 115.700 -0.023 0.000 2.399 93 S HA -0.109 4.361 4.470 0.000 0.000 0.231 93 S C 1.865 176.450 174.600 -0.024 0.000 1.022 93 S CA 1.744 59.931 58.200 -0.022 0.000 0.983 93 S CB -0.334 62.856 63.200 -0.016 0.000 0.803 93 S HN 0.459 nan 8.310 nan 0.000 0.480 94 T N 2.325 116.865 114.554 -0.023 0.000 2.737 94 T HA -0.023 4.327 4.350 0.000 0.000 0.265 94 T C 2.196 176.879 174.700 -0.029 0.000 1.038 94 T CA 1.223 63.309 62.100 -0.023 0.000 1.144 94 T CB -0.511 68.345 68.868 -0.020 0.000 0.866 94 T HN 0.470 nan 8.240 nan 0.000 0.434 95 A N 1.095 123.897 122.820 -0.030 0.000 1.858 95 A HA -0.071 4.249 4.320 0.000 0.000 0.216 95 A C 2.595 180.152 177.584 -0.045 0.000 1.190 95 A CA 1.544 53.559 52.037 -0.036 0.000 0.617 95 A CB -1.170 17.809 19.000 -0.035 0.000 0.827 95 A HN 0.330 nan 8.150 nan 0.000 0.443 96 V N 0.339 120.226 119.914 -0.044 0.000 2.332 96 V HA -0.306 3.814 4.120 0.000 0.000 0.248 96 V C 2.579 178.640 176.094 -0.056 0.000 1.055 96 V CA 2.534 64.803 62.300 -0.052 0.000 1.038 96 V CB -0.673 31.123 31.823 -0.045 0.000 0.651 96 V HN 0.707 nan 8.190 nan 0.000 0.450 97 K N 0.003 120.377 120.400 -0.044 0.000 2.057 97 K HA -0.127 4.193 4.320 0.000 0.000 0.206 97 K C 2.215 178.789 176.600 -0.043 0.000 1.050 97 K CA 1.364 57.627 56.287 -0.040 0.000 0.935 97 K CB -0.308 32.176 32.500 -0.027 0.000 0.715 97 K HN 0.419 nan 8.250 nan 0.000 0.439 98 A N 1.357 124.151 122.820 -0.043 0.000 1.877 98 A HA -0.140 4.180 4.320 0.000 0.000 0.216 98 A C 2.111 179.657 177.584 -0.064 0.000 1.186 98 A CA 1.383 53.392 52.037 -0.047 0.000 0.620 98 A CB -0.671 18.301 19.000 -0.047 0.000 0.822 98 A HN 0.317 nan 8.150 nan 0.000 0.443 99 L N -0.080 121.097 121.223 -0.077 0.000 2.056 99 L HA -0.170 4.170 4.340 0.000 0.000 0.207 99 L C 3.056 179.835 176.870 -0.150 0.000 1.078 99 L CA 1.818 56.594 54.840 -0.106 0.000 0.749 99 L CB -0.964 41.033 42.059 -0.102 0.000 0.901 99 L HN 0.677 nan 8.230 nan 0.000 0.433 100 T N -3.075 111.397 114.554 -0.137 0.000 2.746 100 T HA -0.131 4.219 4.350 0.000 0.000 0.267 100 T C 1.912 176.522 174.700 -0.150 0.000 1.039 100 T CA 1.131 63.128 62.100 -0.171 0.000 1.142 100 T CB -1.003 67.791 68.868 -0.122 0.000 0.866 100 T HN 0.389 nan 8.240 nan 0.000 0.444 101 G N 0.766 109.525 108.800 -0.068 0.000 2.471 101 G HA2 0.185 4.145 3.960 0.000 0.000 0.219 101 G HA3 0.185 4.145 3.960 0.000 0.000 0.219 101 G C 1.597 176.561 174.900 0.106 0.000 1.125 101 G CA 0.545 45.659 45.100 0.024 0.000 0.775 101 G HN 0.668 nan 8.290 nan 0.000 0.548 102 G N 1.187 109.970 108.800 -0.029 0.000 2.402 102 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 102 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 102 G C 1.715 176.558 174.900 -0.094 0.000 1.162 102 G CA 0.650 45.723 45.100 -0.044 0.000 0.777 102 G HN 0.432 nan 8.290 nan 0.000 0.539 103 I N 1.425 121.826 120.570 -0.281 0.000 2.286 103 I HA -0.169 4.001 4.170 0.000 0.000 0.248 103 I C 3.268 179.090 176.117 -0.491 0.000 1.115 103 I CA 0.886 61.877 61.300 -0.515 0.000 1.392 103 I CB -0.207 37.276 38.000 -0.863 0.000 1.065 103 I HN 0.244 nan 8.210 nan 0.000 0.418 104 A N 0.353 122.977 122.820 -0.327 0.000 1.902 104 A HA -0.253 4.067 4.320 0.000 0.000 0.217 104 A C 2.048 179.567 177.584 -0.109 0.000 1.181 104 A CA 1.803 53.699 52.037 -0.235 0.000 0.623 104 A CB -0.958 17.938 19.000 -0.173 0.000 0.818 104 A HN 0.418 nan 8.150 nan 0.000 0.443 105 H N -0.410 118.620 119.070 -0.066 0.000 2.357 105 H HA 0.053 4.609 4.556 0.000 0.000 0.301 105 H C 1.910 177.262 175.328 0.040 0.000 1.082 105 H CA 1.641 57.687 56.048 -0.004 0.000 1.342 105 H CB -0.177 29.575 29.762 -0.016 0.000 1.389 105 H HN 0.380 nan 8.280 nan 0.000 0.511 106 L N -0.802 120.509 121.223 0.147 0.000 2.046 106 L HA -0.172 4.168 4.340 0.000 0.000 0.208 106 L C 1.812 178.863 176.870 0.303 0.000 1.077 106 L CA 0.667 55.615 54.840 0.180 0.000 0.747 106 L CB -0.332 41.825 42.059 0.164 0.000 0.896 106 L HN 0.243 nan 8.230 nan 0.000 0.432 107 F N 0.636 120.618 119.950 0.053 0.000 2.126 107 F HA -0.201 4.326 4.527 0.000 0.000 0.299 107 F C 2.564 178.388 175.800 0.040 0.000 1.096 107 F CA 1.116 59.143 58.000 0.044 0.000 1.255 107 F CB -0.653 38.358 39.000 0.018 0.000 0.997 107 F HN -0.021 nan 8.300 nan 0.000 0.479 108 K N 0.190 120.730 120.400 0.233 0.000 2.026 108 K HA -0.216 4.104 4.320 0.000 0.000 0.208 108 K C 2.072 178.734 176.600 0.105 0.000 1.048 108 K CA 1.218 57.581 56.287 0.127 0.000 0.929 108 K CB -0.836 31.705 32.500 0.068 0.000 0.713 108 K HN 0.386 nan 8.250 nan 0.000 0.439 109 Q N 0.748 120.619 119.800 0.119 0.000 2.135 109 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 109 Q C 1.068 177.116 176.000 0.080 0.000 0.981 109 Q CA 1.292 57.153 55.803 0.096 0.000 0.856 109 Q CB 0.114 28.915 28.738 0.105 0.000 0.902 109 Q HN 0.239 nan 8.270 nan 0.000 0.425 110 N N 0.043 118.801 118.700 0.097 0.000 2.270 110 N HA 0.035 4.775 4.740 0.000 0.000 0.198 110 N C -0.468 175.062 175.510 0.033 0.000 1.117 110 N CA 0.225 53.315 53.050 0.065 0.000 0.845 110 N CB 0.556 39.091 38.487 0.080 0.000 0.980 110 N HN 0.199 nan 8.380 nan 0.000 0.486 111 K N -0.153 120.270 120.400 0.037 0.000 3.339 111 K HA -0.116 4.204 4.320 0.000 0.000 0.299 111 K C -0.757 175.830 176.600 -0.022 0.000 1.270 111 K CA 0.175 56.471 56.287 0.015 0.000 0.875 111 K CB -1.563 30.942 32.500 0.009 0.000 1.298 111 K HN -0.047 nan 8.250 nan 0.000 0.485 112 V N 1.942 121.823 119.914 -0.056 0.000 2.455 112 V HA 0.106 4.226 4.120 0.000 0.000 0.273 112 V C 0.759 176.774 176.094 -0.132 0.000 1.045 112 V CA -0.429 61.745 62.300 -0.210 0.000 0.976 112 V CB 1.536 33.009 31.823 -0.584 0.000 0.993 112 V HN 0.010 nan 8.190 nan 0.000 0.475 113 V N 5.875 125.731 119.914 -0.096 0.000 2.427 113 V HA 0.142 4.262 4.120 0.000 0.000 0.268 113 V C 0.409 176.533 176.094 0.051 0.000 1.046 113 V CA -0.306 61.992 62.300 -0.005 0.000 0.970 113 V CB 0.447 32.266 31.823 -0.006 0.000 1.001 113 V HN 0.873 nan 8.190 nan 0.000 0.476 114 H N 4.799 123.888 119.070 0.032 0.000 2.652 114 H HA 0.521 5.077 4.556 0.000 0.000 0.298 114 H C -1.123 174.243 175.328 0.063 0.000 1.076 114 H CA -0.697 55.413 56.048 0.104 0.000 1.360 114 H CB 1.351 31.244 29.762 0.218 0.000 1.421 114 H HN 0.458 nan 8.280 nan 0.000 0.464 115 V N 6.451 126.449 119.914 0.139 0.000 2.357 115 V HA 0.068 4.188 4.120 0.000 0.000 0.284 115 V C 0.187 176.279 176.094 -0.002 0.000 1.018 115 V CA -0.779 61.514 62.300 -0.011 0.000 0.841 115 V CB 1.234 33.076 31.823 0.032 0.000 0.991 115 V HN 0.820 nan 8.190 nan 0.000 0.437 116 N N 3.534 122.152 118.700 -0.137 0.000 2.458 116 N HA 0.619 5.359 4.740 0.000 0.000 0.270 116 N C 0.066 175.594 175.510 0.029 0.000 1.102 116 N CA 0.488 53.518 53.050 -0.033 0.000 0.967 116 N CB 0.985 39.418 38.487 -0.091 0.000 1.078 116 N HN 0.977 nan 8.380 nan 0.000 0.471 117 G N 1.900 110.748 108.800 0.079 0.000 2.352 117 G HA2 -0.014 3.946 3.960 0.000 0.000 0.302 117 G HA3 -0.014 3.946 3.960 0.000 0.000 0.302 117 G C -2.345 172.643 174.900 0.147 0.000 1.370 117 G CA -0.880 44.285 45.100 0.108 0.000 0.918 117 G HN 0.507 nan 8.290 nan 0.000 0.610 118 Y N 1.516 121.850 120.300 0.058 0.000 2.425 118 Y HA 0.528 5.078 4.550 0.000 0.000 0.347 118 Y C 1.001 176.938 175.900 0.061 0.000 0.976 118 Y CA 0.543 58.687 58.100 0.072 0.000 1.190 118 Y CB 1.006 39.509 38.460 0.071 0.000 1.136 118 Y HN 0.788 nan 8.280 nan 0.000 0.517 119 G N 5.347 114.150 108.800 0.006 0.000 2.432 119 G HA2 0.368 4.328 3.960 0.000 0.000 0.257 119 G HA3 0.368 4.328 3.960 0.000 0.000 0.257 119 G C -1.284 173.669 174.900 0.087 0.000 1.238 119 G CA -0.607 44.518 45.100 0.042 0.000 0.838 119 G HN 0.619 nan 8.290 nan 0.000 0.547 120 K N 2.198 122.658 120.400 0.099 0.000 2.553 120 K HA 0.306 4.626 4.320 0.000 0.000 0.250 120 K C -0.457 176.176 176.600 0.055 0.000 0.953 120 K CA -0.823 55.523 56.287 0.097 0.000 0.800 120 K CB 1.532 34.112 32.500 0.135 0.000 1.243 120 K HN 0.410 nan 8.250 nan 0.000 0.435 121 I N 4.687 125.280 120.570 0.037 0.000 2.483 121 I HA -0.020 4.150 4.170 0.000 0.000 0.291 121 I C 1.198 177.329 176.117 0.023 0.000 1.112 121 I CA 0.235 61.550 61.300 0.024 0.000 1.350 121 I CB 0.584 38.593 38.000 0.016 0.000 1.419 121 I HN 0.721 nan 8.210 nan 0.000 0.523 122 T N 1.235 115.802 114.554 0.022 0.000 3.105 122 T HA 0.449 4.799 4.350 0.000 0.000 0.253 122 T C 0.517 175.224 174.700 0.012 0.000 1.047 122 T CA -0.191 61.920 62.100 0.018 0.000 0.944 122 T CB 0.313 69.193 68.868 0.021 0.000 1.016 122 T HN 0.749 nan 8.240 nan 0.000 0.544 123 G N 0.030 108.837 108.800 0.010 0.000 2.387 123 G HA2 0.355 4.315 3.960 0.000 0.000 0.294 123 G HA3 0.355 4.315 3.960 0.000 0.000 0.294 123 G C -0.070 174.833 174.900 0.005 0.000 1.509 123 G CA -0.615 44.489 45.100 0.007 0.000 0.806 123 G HN -0.099 nan 8.290 nan 0.000 0.546 124 K N -0.499 119.903 120.400 0.002 0.000 2.147 124 K HA -0.043 4.277 4.320 0.000 0.000 0.205 124 K C 0.727 177.330 176.600 0.004 0.000 1.049 124 K CA 1.416 57.703 56.287 0.001 0.000 0.936 124 K CB -0.052 32.446 32.500 -0.003 0.000 0.722 124 K HN 0.433 nan 8.250 nan 0.000 0.446 125 N N 0.365 119.069 118.700 0.006 0.000 2.497 125 N HA 0.068 4.808 4.740 0.000 0.000 0.284 125 N C -1.250 174.264 175.510 0.007 0.000 1.459 125 N CA -0.185 52.868 53.050 0.007 0.000 0.899 125 N CB 1.158 39.648 38.487 0.007 0.000 1.316 125 N HN 0.119 nan 8.380 nan 0.000 0.500 126 Q N 0.495 120.300 119.800 0.008 0.000 2.320 126 Q HA 0.483 4.823 4.340 0.000 0.000 0.272 126 Q C -2.019 173.989 176.000 0.013 0.000 1.023 126 Q CA -0.625 55.184 55.803 0.009 0.000 0.855 126 Q CB 1.919 30.663 28.738 0.010 0.000 1.367 126 Q HN -0.038 nan 8.270 nan 0.000 0.406 127 V N 2.267 122.190 119.914 0.014 0.000 2.656 127 V HA 0.577 4.697 4.120 0.000 0.000 0.307 127 V C -0.644 175.465 176.094 0.026 0.000 1.051 127 V CA -0.525 61.788 62.300 0.021 0.000 0.893 127 V CB 2.178 34.011 31.823 0.017 0.000 0.999 127 V HN 0.858 nan 8.190 nan 0.000 0.426 128 T N 3.851 118.427 114.554 0.037 0.000 2.792 128 T HA 0.692 5.042 4.350 0.000 0.000 0.280 128 T C -0.104 174.633 174.700 0.062 0.000 0.990 128 T CA -0.279 61.846 62.100 0.042 0.000 0.960 128 T CB 1.507 70.399 68.868 0.040 0.000 0.939 128 T HN 0.922 nan 8.240 nan 0.000 0.439 129 A N 3.077 125.932 122.820 0.058 0.000 2.271 129 A HA 0.671 4.991 4.320 0.000 0.000 0.317 129 A C 0.222 177.853 177.584 0.077 0.000 1.245 129 A CA -0.616 51.467 52.037 0.076 0.000 0.857 129 A CB 0.464 19.498 19.000 0.057 0.000 1.175 129 A HN 0.680 nan 8.150 nan 0.000 0.512 130 T N 3.861 118.482 114.554 0.111 0.000 2.770 130 T HA 0.340 4.690 4.350 0.000 0.000 0.283 130 T C 0.030 174.785 174.700 0.092 0.000 0.988 130 T CA -0.453 61.697 62.100 0.084 0.000 0.957 130 T CB 0.692 69.600 68.868 0.067 0.000 0.930 130 T HN 0.696 nan 8.240 nan 0.000 0.443 131 K N 1.493 121.928 120.400 0.058 0.000 2.138 131 K HA 0.551 4.871 4.320 0.000 0.000 0.251 131 K C 1.432 178.057 176.600 0.042 0.000 1.015 131 K CA -0.716 55.602 56.287 0.052 0.000 0.917 131 K CB 0.564 33.081 32.500 0.028 0.000 1.021 131 K HN 0.510 nan 8.250 nan 0.000 0.485 132 A N 1.542 124.386 122.820 0.040 0.000 2.070 132 A HA -0.173 4.147 4.320 0.000 0.000 0.220 132 A C 1.178 178.770 177.584 0.015 0.000 1.159 132 A CA 1.943 53.996 52.037 0.027 0.000 0.656 132 A CB -0.826 18.191 19.000 0.029 0.000 0.800 132 A HN 0.912 nan 8.150 nan 0.000 0.453 133 D N -2.641 117.767 120.400 0.014 0.000 2.352 133 D HA 0.353 4.993 4.640 0.000 0.000 0.236 133 D C 1.100 177.404 176.300 0.007 0.000 1.148 133 D CA 0.716 54.721 54.000 0.008 0.000 0.844 133 D CB -0.433 40.371 40.800 0.006 0.000 0.933 133 D HN 0.491 nan 8.370 nan 0.000 0.507 134 G N -0.672 108.133 108.800 0.009 0.000 2.302 134 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 134 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 134 G C 0.829 175.735 174.900 0.010 0.000 0.995 134 G CA 0.054 45.158 45.100 0.007 0.000 0.622 134 G HN 0.855 nan 8.290 nan 0.000 0.538 135 G N 0.066 108.873 108.800 0.011 0.000 2.630 135 G HA2 0.553 4.513 3.960 0.000 0.000 0.236 135 G HA3 0.553 4.513 3.960 0.000 0.000 0.236 135 G C 0.390 175.301 174.900 0.018 0.000 1.248 135 G CA 1.479 46.586 45.100 0.011 0.000 0.844 135 G HN 1.635 nan 8.290 nan 0.000 0.588 136 T N -1.883 112.680 114.554 0.016 0.000 2.903 136 T HA 0.623 4.973 4.350 0.000 0.000 0.299 136 T C -0.855 173.855 174.700 0.017 0.000 1.093 136 T CA -0.903 61.209 62.100 0.021 0.000 1.002 136 T CB 2.366 71.246 68.868 0.020 0.000 1.127 136 T HN 0.634 nan 8.240 nan 0.000 0.488 137 Q N 1.418 121.230 119.800 0.021 0.000 2.274 137 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 137 Q C -1.876 174.135 176.000 0.019 0.000 1.015 137 Q CA -0.653 55.160 55.803 0.016 0.000 0.775 137 Q CB 1.946 30.691 28.738 0.011 0.000 1.256 137 Q HN 0.765 nan 8.270 nan 0.000 0.442 138 V N 5.585 125.508 119.914 0.014 0.000 2.481 138 V HA 0.578 4.698 4.120 0.000 0.000 0.286 138 V C -0.154 175.947 176.094 0.011 0.000 1.042 138 V CA -0.508 61.800 62.300 0.015 0.000 0.928 138 V CB 1.326 33.156 31.823 0.012 0.000 0.986 138 V HN 0.759 nan 8.190 nan 0.000 0.462 139 I N 3.505 124.082 120.570 0.011 0.000 2.439 139 I HA 0.391 4.561 4.170 0.000 0.000 0.283 139 I C -0.714 175.406 176.117 0.006 0.000 1.023 139 I CA -0.383 60.921 61.300 0.007 0.000 1.100 139 I CB 1.664 39.667 38.000 0.005 0.000 1.238 139 I HN 0.453 nan 8.210 nan 0.000 0.445 140 D N 4.637 125.039 120.400 0.004 0.000 2.313 140 D HA 0.307 4.947 4.640 0.000 0.000 0.239 140 D C -0.214 176.086 176.300 0.001 0.000 1.142 140 D CA 0.232 54.235 54.000 0.004 0.000 0.847 140 D CB 2.101 42.904 40.800 0.006 0.000 1.082 140 D HN 0.400 nan 8.370 nan 0.000 0.480 141 T N 1.047 115.600 114.554 -0.001 0.000 2.909 141 T HA 0.213 4.563 4.350 0.000 0.000 0.299 141 T C 0.965 175.661 174.700 -0.007 0.000 1.073 141 T CA -0.620 61.474 62.100 -0.010 0.000 0.999 141 T CB 1.505 70.361 68.868 -0.021 0.000 1.098 141 T HN 0.132 nan 8.240 nan 0.000 0.477 142 K N 1.718 122.110 120.400 -0.013 0.000 2.103 142 K HA 0.139 4.459 4.320 0.000 0.000 0.204 142 K C 0.570 177.167 176.600 -0.005 0.000 1.052 142 K CA 0.820 57.104 56.287 -0.004 0.000 0.945 142 K CB 0.133 32.634 32.500 0.000 0.000 0.722 142 K HN 0.440 nan 8.250 nan 0.000 0.443 143 N N -0.000 118.677 118.700 -0.038 0.000 2.321 143 N HA 0.395 5.135 4.740 0.000 0.000 0.290 143 N C -1.115 174.385 175.510 -0.016 0.000 1.212 143 N CA -0.523 52.522 53.050 -0.008 0.000 0.767 143 N CB 2.365 40.801 38.487 -0.085 0.000 1.494 143 N HN -0.121 nan 8.380 nan 0.000 0.479 144 I N 1.400 122.001 120.570 0.053 0.000 2.498 144 I HA 0.307 4.477 4.170 0.000 0.000 0.290 144 I C -1.123 175.042 176.117 0.079 0.000 1.032 144 I CA -0.808 60.514 61.300 0.037 0.000 1.073 144 I CB 2.327 40.352 38.000 0.040 0.000 1.251 144 I HN 0.198 nan 8.210 nan 0.000 0.426 145 L N 8.187 129.416 121.223 0.010 0.000 2.345 145 L HA 0.561 4.901 4.340 0.000 0.000 0.274 145 L C -0.696 176.183 176.870 0.015 0.000 0.999 145 L CA -0.147 54.698 54.840 0.008 0.000 0.849 145 L CB 0.989 42.991 42.059 -0.094 0.000 1.220 145 L HN 0.381 nan 8.230 nan 0.000 0.422 146 I N 5.375 125.973 120.570 0.046 0.000 2.396 146 I HA 0.416 4.586 4.170 0.000 0.000 0.289 146 I C 0.675 176.813 176.117 0.033 0.000 1.056 146 I CA 0.096 61.417 61.300 0.036 0.000 1.365 146 I CB 1.181 39.206 38.000 0.042 0.000 1.407 146 I HN 0.837 nan 8.210 nan 0.000 0.509 147 A N 3.616 126.452 122.820 0.028 0.000 2.843 147 A HA 0.188 4.508 4.320 0.000 0.000 0.248 147 A C 1.048 178.662 177.584 0.051 0.000 0.904 147 A CA -0.285 51.770 52.037 0.030 0.000 1.091 147 A CB -0.381 18.626 19.000 0.013 0.000 1.208 147 A HN 0.749 nan 8.150 nan 0.000 0.476 148 T N -3.063 111.530 114.554 0.065 0.000 3.098 148 T HA 0.359 4.709 4.350 0.000 0.000 0.266 148 T C 1.569 176.371 174.700 0.169 0.000 1.145 148 T CA 1.274 63.444 62.100 0.117 0.000 1.092 148 T CB -0.392 68.546 68.868 0.117 0.000 0.908 148 T HN 1.999 nan 8.240 nan 0.000 0.526 149 G N 1.659 110.529 108.800 0.116 0.000 2.574 149 G HA2 -0.177 3.783 3.960 0.000 0.000 0.286 149 G HA3 -0.177 3.783 3.960 0.000 0.000 0.286 149 G C 0.093 175.081 174.900 0.146 0.000 1.212 149 G CA 0.728 45.891 45.100 0.106 0.000 0.979 149 G HN 1.664 nan 8.290 nan 0.000 0.557 150 S N -0.530 115.238 115.700 0.113 0.000 2.720 150 S HA 0.800 5.270 4.470 0.000 0.000 0.287 150 S C -0.786 173.841 174.600 0.046 0.000 1.168 150 S CA 0.393 58.665 58.200 0.120 0.000 0.832 150 S CB 2.435 65.682 63.200 0.079 0.000 1.166 150 S HN 1.804 nan 8.310 nan 0.000 0.493 151 E N -0.280 119.957 120.200 0.061 0.000 2.413 151 E HA 0.631 4.981 4.350 0.000 0.000 0.277 151 E C -1.298 175.327 176.600 0.041 0.000 0.958 151 E CA -1.283 55.117 56.400 0.001 0.000 0.779 151 E CB 1.498 31.193 29.700 -0.009 0.000 1.278 151 E HN 0.425 nan 8.360 nan 0.000 0.456 152 V N 1.559 121.490 119.914 0.028 0.000 2.788 152 V HA 0.011 4.131 4.120 0.000 0.000 0.307 152 V C 0.278 176.409 176.094 0.062 0.000 1.069 152 V CA 0.453 62.781 62.300 0.048 0.000 1.173 152 V CB 0.947 32.796 31.823 0.044 0.000 0.925 152 V HN 0.737 nan 8.190 nan 0.000 0.492 153 T N 7.495 122.090 114.554 0.067 0.000 2.737 153 T HA 0.251 4.601 4.350 0.000 0.000 0.296 153 T C -1.957 172.789 174.700 0.077 0.000 0.922 153 T CA -0.559 61.580 62.100 0.064 0.000 1.079 153 T CB 0.791 69.690 68.868 0.051 0.000 0.892 153 T HN 0.629 nan 8.240 nan 0.000 0.514 154 P HA 0.230 nan 4.420 nan 0.000 0.272 154 P C -0.891 176.481 177.300 0.120 0.000 1.223 154 P CA -0.554 62.606 63.100 0.099 0.000 0.784 154 P CB 0.640 32.386 31.700 0.078 0.000 0.923 155 F N 4.240 124.195 119.950 0.009 0.000 2.361 155 F HA 0.359 4.886 4.527 0.000 0.000 0.364 155 F C -2.009 173.792 175.800 0.001 0.000 1.117 155 F CA -3.003 54.998 58.000 0.003 0.000 1.071 155 F CB 1.027 40.029 39.000 0.004 0.000 1.188 155 F HN 0.137 nan 8.300 nan 0.000 0.464 156 P HA 0.252 nan 4.420 nan 0.000 0.271 156 P C 0.457 177.886 177.300 0.216 0.000 1.233 156 P CA 0.805 63.956 63.100 0.086 0.000 0.764 156 P CB 1.147 32.828 31.700 -0.032 0.000 0.825 157 G N 3.381 112.291 108.800 0.183 0.000 2.307 157 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 157 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 157 G C -0.063 174.915 174.900 0.131 0.000 1.005 157 G CA -0.347 44.852 45.100 0.165 0.000 0.634 157 G HN 0.512 nan 8.290 nan 0.000 0.496 158 I N 2.302 122.975 120.570 0.172 0.000 2.389 158 I HA 0.429 4.599 4.170 0.000 0.000 0.288 158 I C -0.328 175.816 176.117 0.044 0.000 0.999 158 I CA -0.595 60.715 61.300 0.018 0.000 1.129 158 I CB 2.109 39.981 38.000 -0.214 0.000 1.288 158 I HN -0.021 nan 8.210 nan 0.000 0.444 159 T N 7.073 121.635 114.554 0.013 0.000 2.744 159 T HA 0.499 4.849 4.350 0.000 0.000 0.291 159 T C 0.184 174.883 174.700 -0.002 0.000 0.957 159 T CA -0.287 61.823 62.100 0.018 0.000 1.002 159 T CB 0.646 69.522 68.868 0.014 0.000 0.919 159 T HN 0.270 nan 8.240 nan 0.000 0.468 160 I N 3.775 124.350 120.570 0.008 0.000 2.441 160 I HA 0.166 4.336 4.170 0.000 0.000 0.287 160 I C 0.689 176.801 176.117 -0.007 0.000 1.049 160 I CA -0.147 61.151 61.300 -0.003 0.000 1.381 160 I CB 0.945 38.951 38.000 0.010 0.000 1.409 160 I HN 0.740 nan 8.210 nan 0.000 0.523 161 D N 3.915 124.304 120.400 -0.018 0.000 2.503 161 D HA -0.015 4.625 4.640 0.000 0.000 0.218 161 D C 0.292 176.579 176.300 -0.022 0.000 1.183 161 D CA -0.201 53.788 54.000 -0.018 0.000 0.827 161 D CB 0.225 41.011 40.800 -0.023 0.000 1.034 161 D HN 0.396 nan 8.370 nan 0.000 0.510 162 E N -0.188 119.998 120.200 -0.023 0.000 2.660 162 E HA -0.277 4.073 4.350 0.000 0.000 0.260 162 E C -0.048 176.531 176.600 -0.036 0.000 1.122 162 E CA 1.434 57.819 56.400 -0.025 0.000 0.755 162 E CB -1.502 28.190 29.700 -0.013 0.000 1.345 162 E HN 0.647 nan 8.360 nan 0.000 0.421 163 D N -1.121 119.251 120.400 -0.047 0.000 3.208 163 D HA 0.042 4.682 4.640 0.000 0.000 0.281 163 D C 1.608 177.859 176.300 -0.082 0.000 1.328 163 D CA 1.744 55.709 54.000 -0.058 0.000 1.102 163 D CB 0.100 40.871 40.800 -0.048 0.000 1.267 163 D HN 0.115 nan 8.370 nan 0.000 0.405 164 T N -2.031 112.476 114.554 -0.079 0.000 2.954 164 T HA 0.328 4.678 4.350 0.000 0.000 0.252 164 T C 0.507 175.151 174.700 -0.093 0.000 0.983 164 T CA -0.244 61.798 62.100 -0.096 0.000 0.941 164 T CB 0.717 69.534 68.868 -0.085 0.000 1.141 164 T HN 0.053 nan 8.240 nan 0.000 0.500 165 I N 4.567 125.092 120.570 -0.075 0.000 2.412 165 I HA 0.472 4.642 4.170 0.000 0.000 0.279 165 I C 0.145 176.228 176.117 -0.056 0.000 1.063 165 I CA -1.379 59.878 61.300 -0.072 0.000 1.193 165 I CB 0.596 38.559 38.000 -0.063 0.000 1.370 165 I HN 0.183 nan 8.210 nan 0.000 0.479 166 V N 3.188 123.067 119.914 -0.058 0.000 3.093 166 V HA 0.896 5.016 4.120 0.000 0.000 0.320 166 V C 0.365 176.453 176.094 -0.010 0.000 1.093 166 V CA -0.492 61.786 62.300 -0.036 0.000 1.016 166 V CB 1.733 33.529 31.823 -0.045 0.000 1.096 166 V HN 0.686 nan 8.190 nan 0.000 0.452 167 S N 0.382 116.087 115.700 0.008 0.000 2.786 167 S HA 0.422 4.892 4.470 0.000 0.000 0.307 167 S C 1.368 175.993 174.600 0.041 0.000 1.121 167 S CA 0.117 58.335 58.200 0.030 0.000 0.975 167 S CB 1.089 64.307 63.200 0.030 0.000 1.220 167 S HN 1.825 nan 8.310 nan 0.000 0.550 168 S N 0.476 116.209 115.700 0.055 0.000 2.387 168 S HA -0.162 4.308 4.470 0.000 0.000 0.230 168 S C 1.733 176.369 174.600 0.060 0.000 1.035 168 S CA 1.986 60.227 58.200 0.068 0.000 1.014 168 S CB -1.822 61.418 63.200 0.067 0.000 0.836 168 S HN 0.793 nan 8.310 nan 0.000 0.466 169 T N 2.012 116.590 114.554 0.040 0.000 2.708 169 T HA 0.035 4.385 4.350 0.000 0.000 0.266 169 T C 2.093 176.815 174.700 0.036 0.000 1.037 169 T CA 1.461 63.580 62.100 0.031 0.000 1.146 169 T CB -1.187 67.689 68.868 0.013 0.000 0.865 169 T HN 0.643 nan 8.240 nan 0.000 0.435 170 G N 1.077 109.892 108.800 0.025 0.000 2.418 170 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 170 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 170 G C 1.811 176.731 174.900 0.034 0.000 1.158 170 G CA 0.830 45.938 45.100 0.014 0.000 0.771 170 G HN 0.584 nan 8.290 nan 0.000 0.545 171 A N 0.305 123.161 122.820 0.058 0.000 2.070 171 A HA 0.144 4.464 4.320 0.000 0.000 0.220 171 A C 2.305 180.069 177.584 0.301 0.000 1.159 171 A CA 0.967 53.083 52.037 0.133 0.000 0.656 171 A CB -0.266 18.824 19.000 0.150 0.000 0.800 171 A HN 0.382 nan 8.150 nan 0.000 0.453 172 L N -1.095 120.241 121.223 0.188 0.000 2.418 172 L HA 0.036 4.376 4.340 0.000 0.000 0.218 172 L C 1.141 178.113 176.870 0.170 0.000 1.125 172 L CA 0.741 55.679 54.840 0.164 0.000 0.835 172 L CB 0.156 42.261 42.059 0.076 0.000 0.953 172 L HN 0.217 nan 8.230 nan 0.000 0.454 173 S N -0.046 115.744 115.700 0.150 0.000 2.711 173 S HA 0.344 4.814 4.470 0.000 0.000 0.247 173 S C 0.321 174.978 174.600 0.095 0.000 1.079 173 S CA -0.484 57.785 58.200 0.114 0.000 1.050 173 S CB 0.182 63.414 63.200 0.053 0.000 0.885 173 S HN 0.089 nan 8.310 nan 0.000 0.498 174 L N 1.725 123.021 121.223 0.121 0.000 2.514 174 L HA 0.168 4.508 4.340 0.000 0.000 0.280 174 L C 1.560 178.441 176.870 0.018 0.000 1.223 174 L CA -0.096 54.710 54.840 -0.057 0.000 0.864 174 L CB 0.387 42.187 42.059 -0.432 0.000 1.118 174 L HN 0.079 nan 8.230 nan 0.000 0.494 175 K N 2.028 122.404 120.400 -0.040 0.000 2.243 175 K HA 0.042 4.362 4.320 0.000 0.000 0.201 175 K C 0.156 176.749 176.600 -0.012 0.000 1.051 175 K CA 0.843 57.124 56.287 -0.011 0.000 0.970 175 K CB 0.177 32.661 32.500 -0.027 0.000 0.755 175 K HN 0.610 nan 8.250 nan 0.000 0.465 176 K N -0.356 120.004 120.400 -0.066 0.000 2.482 176 K HA 0.374 4.694 4.320 0.000 0.000 0.257 176 K C -0.501 176.021 176.600 -0.130 0.000 0.969 176 K CA -0.831 55.420 56.287 -0.060 0.000 0.842 176 K CB 2.043 34.500 32.500 -0.072 0.000 1.359 176 K HN -0.359 nan 8.250 nan 0.000 0.441 177 V N 3.404 123.296 119.914 -0.037 0.000 2.479 177 V HA 0.128 4.248 4.120 0.000 0.000 0.281 177 V C -1.685 174.304 176.094 -0.175 0.000 1.031 177 V CA -1.046 61.228 62.300 -0.044 0.000 1.038 177 V CB 0.171 32.052 31.823 0.097 0.000 0.981 177 V HN 0.776 nan 8.190 nan 0.000 0.478 178 P HA 0.113 nan 4.420 nan 0.000 0.271 178 P C 0.555 177.766 177.300 -0.150 0.000 1.216 178 P CA -0.170 62.777 63.100 -0.255 0.000 0.776 178 P CB 1.338 32.825 31.700 -0.355 0.000 0.881 179 E N 2.586 122.719 120.200 -0.111 0.000 2.047 179 E HA -0.133 4.217 4.350 0.000 0.000 0.191 179 E C 0.299 176.852 176.600 -0.077 0.000 0.987 179 E CA 1.036 57.391 56.400 -0.075 0.000 0.799 179 E CB 0.195 29.859 29.700 -0.060 0.000 0.752 179 E HN 0.360 nan 8.360 nan 0.000 0.449 180 K N 0.319 120.664 120.400 -0.092 0.000 2.443 180 K HA 0.361 4.681 4.320 0.000 0.000 0.252 180 K C -1.387 175.145 176.600 -0.113 0.000 0.933 180 K CA -0.590 55.645 56.287 -0.088 0.000 0.792 180 K CB 1.636 34.096 32.500 -0.067 0.000 1.185 180 K HN 0.042 nan 8.250 nan 0.000 0.425 181 M N 3.968 123.499 119.600 -0.116 0.000 2.518 181 M HA 0.459 4.939 4.480 0.000 0.000 0.300 181 M C -1.827 174.417 176.300 -0.094 0.000 1.175 181 M CA -0.837 54.386 55.300 -0.129 0.000 0.890 181 M CB 2.125 34.622 32.600 -0.172 0.000 1.710 181 M HN 0.342 nan 8.290 nan 0.000 0.453 182 V N 4.377 124.243 119.914 -0.079 0.000 2.483 182 V HA 0.472 4.592 4.120 0.000 0.000 0.297 182 V C -0.755 175.324 176.094 -0.024 0.000 1.027 182 V CA -0.780 61.493 62.300 -0.045 0.000 0.855 182 V CB 1.694 33.491 31.823 -0.044 0.000 0.995 182 V HN 0.692 nan 8.190 nan 0.000 0.424 183 V N 6.134 126.061 119.914 0.022 0.000 2.407 183 V HA 0.449 4.569 4.120 0.000 0.000 0.278 183 V C 0.090 176.232 176.094 0.081 0.000 1.037 183 V CA -0.412 61.927 62.300 0.064 0.000 0.900 183 V CB 1.638 33.543 31.823 0.137 0.000 0.983 183 V HN 0.688 nan 8.190 nan 0.000 0.459 184 I N 4.984 125.597 120.570 0.072 0.000 2.291 184 I HA 0.639 4.809 4.170 0.000 0.000 0.292 184 I C 0.827 177.032 176.117 0.147 0.000 1.064 184 I CA 0.299 61.659 61.300 0.100 0.000 1.269 184 I CB 0.520 38.567 38.000 0.078 0.000 1.418 184 I HN 0.914 nan 8.210 nan 0.000 0.485 185 G N 4.548 113.444 108.800 0.160 0.000 2.770 185 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 185 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 185 G C -0.517 174.488 174.900 0.176 0.000 1.180 185 G CA -0.381 44.815 45.100 0.161 0.000 0.767 185 G HN 0.882 nan 8.290 nan 0.000 0.646 186 A N 1.323 124.236 122.820 0.155 0.000 3.041 186 A HA 0.808 5.128 4.320 0.000 0.000 0.307 186 A C 1.210 178.881 177.584 0.145 0.000 1.116 186 A CA 1.051 53.196 52.037 0.179 0.000 1.001 186 A CB -0.171 18.924 19.000 0.158 0.000 1.112 186 A HN 2.178 nan 8.150 nan 0.000 0.556 187 G N -0.929 107.968 108.800 0.161 0.000 2.535 187 G HA2 0.368 4.328 3.960 0.000 0.000 0.282 187 G HA3 0.368 4.328 3.960 0.000 0.000 0.282 187 G C 1.037 176.065 174.900 0.214 0.000 1.350 187 G CA 0.229 45.430 45.100 0.168 0.000 1.039 187 G HN 0.204 nan 8.290 nan 0.000 0.509 188 V N 0.111 120.154 119.914 0.216 0.000 2.307 188 V HA -0.134 3.986 4.120 0.000 0.000 0.245 188 V C 2.846 179.075 176.094 0.225 0.000 1.045 188 V CA 1.463 63.904 62.300 0.235 0.000 1.024 188 V CB -0.696 31.248 31.823 0.202 0.000 0.651 188 V HN 0.568 nan 8.190 nan 0.000 0.449 189 I N 0.845 121.527 120.570 0.186 0.000 2.208 189 I HA -0.187 3.983 4.170 0.000 0.000 0.245 189 I C 2.571 178.805 176.117 0.196 0.000 1.097 189 I CA 1.773 63.175 61.300 0.171 0.000 1.363 189 I CB -0.946 37.136 38.000 0.136 0.000 1.051 189 I HN 0.425 nan 8.210 nan 0.000 0.413 190 G N 0.432 109.357 108.800 0.210 0.000 2.408 190 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 190 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 190 G C 1.710 176.810 174.900 0.335 0.000 1.150 190 G CA 0.714 45.958 45.100 0.239 0.000 0.776 190 G HN 0.241 nan 8.290 nan 0.000 0.542 191 V N 0.735 120.869 119.914 0.367 0.000 2.358 191 V HA -0.145 3.975 4.120 0.000 0.000 0.246 191 V C 2.672 179.055 176.094 0.481 0.000 1.047 191 V CA 2.077 64.676 62.300 0.499 0.000 1.035 191 V CB -0.471 31.625 31.823 0.455 0.000 0.658 191 V HN 0.458 nan 8.190 nan 0.000 0.452 192 E N 0.192 120.598 120.200 0.344 0.000 2.051 192 E HA -0.206 4.144 4.350 0.000 0.000 0.192 192 E C 2.264 178.975 176.600 0.185 0.000 0.991 192 E CA 1.397 57.957 56.400 0.266 0.000 0.799 192 E CB -0.244 29.586 29.700 0.217 0.000 0.748 192 E HN 0.484 nan 8.360 nan 0.000 0.449 193 L N 0.455 121.786 121.223 0.180 0.000 2.046 193 L HA -0.110 4.230 4.340 0.000 0.000 0.208 193 L C 2.637 179.600 176.870 0.155 0.000 1.077 193 L CA 1.179 56.113 54.840 0.157 0.000 0.747 193 L CB -0.769 41.408 42.059 0.198 0.000 0.896 193 L HN 0.249 nan 8.230 nan 0.000 0.432 194 G N -1.187 107.700 108.800 0.145 0.000 2.440 194 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 194 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 194 G C 1.813 176.475 174.900 -0.397 0.000 1.154 194 G CA 1.118 46.146 45.100 -0.120 0.000 0.767 194 G HN 0.356 nan 8.290 nan 0.000 0.552 195 S N -0.768 114.847 115.700 -0.142 0.000 2.436 195 S HA 0.000 4.470 4.470 0.000 0.000 0.228 195 S C 2.471 177.004 174.600 -0.111 0.000 1.014 195 S CA 1.000 59.129 58.200 -0.119 0.000 0.950 195 S CB -0.158 63.158 63.200 0.193 0.000 0.784 195 S HN 0.121 nan 8.310 nan 0.000 0.504 196 V N 0.452 120.290 119.914 -0.127 0.000 2.233 196 V HA -0.198 3.922 4.120 0.000 0.000 0.247 196 V C 1.936 177.795 176.094 -0.393 0.000 1.050 196 V CA 2.120 64.242 62.300 -0.296 0.000 1.010 196 V CB -0.771 30.773 31.823 -0.465 0.000 0.637 196 V HN 0.687 nan 8.190 nan 0.000 0.444 197 W N -0.661 120.563 121.300 -0.126 0.000 2.388 197 W HA -0.137 4.523 4.660 0.000 0.000 0.294 197 W C 2.657 179.070 176.519 -0.175 0.000 1.212 197 W CA 1.067 58.324 57.345 -0.146 0.000 1.271 197 W CB -0.370 29.001 29.460 -0.148 0.000 1.126 197 W HN 0.170 nan 8.180 nan 0.000 0.535 198 Q N 1.496 121.261 119.800 -0.058 0.000 2.096 198 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 198 Q C 1.958 177.895 176.000 -0.105 0.000 0.982 198 Q CA 1.740 57.456 55.803 -0.145 0.000 0.850 198 Q CB -0.342 28.201 28.738 -0.325 0.000 0.901 198 Q HN 0.336 nan 8.270 nan 0.000 0.422 199 R N -0.237 120.192 120.500 -0.118 0.000 2.120 199 R HA -0.008 4.332 4.340 0.000 0.000 0.234 199 R C 2.226 178.533 176.300 0.012 0.000 1.123 199 R CA 0.925 56.960 56.100 -0.109 0.000 0.975 199 R CB -0.138 30.114 30.300 -0.080 0.000 0.866 199 R HN 0.258 nan 8.270 nan 0.000 0.446 200 L N -0.666 120.544 121.223 -0.023 0.000 2.612 200 L HA 0.180 4.520 4.340 0.000 0.000 0.230 200 L C 1.231 178.112 176.870 0.018 0.000 1.140 200 L CA 0.472 55.285 54.840 -0.044 0.000 0.896 200 L CB 0.334 42.303 42.059 -0.149 0.000 1.065 200 L HN 0.527 nan 8.230 nan 0.000 0.447 201 G N -0.503 108.314 108.800 0.030 0.000 2.541 201 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 201 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 201 G C 0.483 175.389 174.900 0.010 0.000 1.026 201 G CA -0.219 44.892 45.100 0.018 0.000 0.687 201 G HN 0.373 nan 8.290 nan 0.000 0.492 202 A N 0.644 123.484 122.820 0.033 0.000 2.531 202 A HA 0.474 4.794 4.320 0.000 0.000 0.236 202 A C 0.127 177.682 177.584 -0.048 0.000 1.062 202 A CA 1.114 53.144 52.037 -0.011 0.000 0.760 202 A CB 0.143 19.144 19.000 0.001 0.000 0.995 202 A HN 0.693 nan 8.150 nan 0.000 0.501 203 D N 1.556 121.919 120.400 -0.061 0.000 2.339 203 D HA 0.418 5.058 4.640 0.000 0.000 0.241 203 D C -0.585 175.657 176.300 -0.097 0.000 1.183 203 D CA 0.129 54.089 54.000 -0.067 0.000 0.859 203 D CB 0.584 41.355 40.800 -0.049 0.000 1.067 203 D HN 0.192 nan 8.370 nan 0.000 0.484 204 V N 3.631 123.462 119.914 -0.138 0.000 2.555 204 V HA 0.596 4.716 4.120 0.000 0.000 0.302 204 V C 0.100 176.116 176.094 -0.131 0.000 1.038 204 V CA -0.653 61.532 62.300 -0.191 0.000 0.887 204 V CB 2.087 33.666 31.823 -0.406 0.000 0.991 204 V HN 0.659 nan 8.190 nan 0.000 0.434 205 T N 3.163 117.670 114.554 -0.078 0.000 2.971 205 T HA 0.741 5.091 4.350 0.000 0.000 0.304 205 T C -0.471 174.238 174.700 0.015 0.000 1.038 205 T CA -0.382 61.699 62.100 -0.032 0.000 1.007 205 T CB 1.775 70.627 68.868 -0.027 0.000 1.055 205 T HN 0.973 nan 8.240 nan 0.000 0.451 206 A N 2.313 125.142 122.820 0.015 0.000 2.342 206 A HA 0.857 5.177 4.320 0.000 0.000 0.323 206 A C -0.144 177.509 177.584 0.115 0.000 1.125 206 A CA -0.840 51.258 52.037 0.101 0.000 0.785 206 A CB 0.926 20.043 19.000 0.194 0.000 1.221 206 A HN 1.073 nan 8.150 nan 0.000 0.463 207 V N 0.172 120.163 119.914 0.128 0.000 2.409 207 V HA 0.781 4.901 4.120 0.000 0.000 0.291 207 V C -0.643 175.545 176.094 0.157 0.000 1.020 207 V CA -0.623 61.757 62.300 0.133 0.000 0.848 207 V CB 1.134 33.018 31.823 0.102 0.000 0.990 207 V HN 0.900 nan 8.190 nan 0.000 0.430 208 E N 3.517 123.808 120.200 0.152 0.000 2.183 208 E HA 0.435 4.785 4.350 0.000 0.000 0.271 208 E C -0.056 176.634 176.600 0.151 0.000 0.919 208 E CA -0.896 55.588 56.400 0.140 0.000 0.781 208 E CB 1.708 31.449 29.700 0.069 0.000 1.140 208 E HN 0.630 nan 8.360 nan 0.000 0.402 209 F N 4.312 124.282 119.950 0.034 0.000 2.325 209 F HA 0.195 4.722 4.527 0.000 0.000 0.299 209 F C 0.070 175.879 175.800 0.014 0.000 1.090 209 F CA 0.688 58.706 58.000 0.031 0.000 1.392 209 F CB 0.227 39.249 39.000 0.036 0.000 1.053 209 F HN 0.408 nan 8.300 nan 0.000 0.521 210 L N -1.074 120.159 121.223 0.016 0.000 2.472 210 L HA 0.351 4.691 4.340 0.000 0.000 0.256 210 L C 1.767 178.578 176.870 -0.099 0.000 1.111 210 L CA -0.018 54.776 54.840 -0.077 0.000 0.800 210 L CB 0.191 42.223 42.059 -0.045 0.000 1.286 210 L HN -0.026 nan 8.230 nan 0.000 0.479 211 G N -1.828 106.958 108.800 -0.024 0.000 3.042 211 G HA2 0.075 4.035 3.960 0.000 0.000 0.212 211 G HA3 0.075 4.035 3.960 0.000 0.000 0.212 211 G C 0.267 175.192 174.900 0.042 0.000 1.166 211 G CA 0.068 45.170 45.100 0.005 0.000 0.767 211 G HN 0.702 nan 8.290 nan 0.000 0.546 212 H N -1.591 117.438 119.070 -0.067 0.000 2.941 212 H HA 0.640 5.196 4.556 0.000 0.000 0.344 212 H C -1.100 174.169 175.328 -0.098 0.000 1.235 212 H CA -0.890 55.098 56.048 -0.100 0.000 1.149 212 H CB 1.240 30.950 29.762 -0.086 0.000 1.885 212 H HN 0.151 nan 8.280 nan 0.000 0.558 213 V N -2.977 116.817 119.914 -0.199 0.000 2.667 213 V HA 0.756 4.876 4.120 0.000 0.000 0.308 213 V C 0.868 176.998 176.094 0.061 0.000 1.048 213 V CA 0.158 62.339 62.300 -0.197 0.000 0.928 213 V CB 0.870 32.433 31.823 -0.434 0.000 1.004 213 V HN 1.430 nan 8.190 nan 0.000 0.444 214 G N 1.036 109.909 108.800 0.122 0.000 2.255 214 G HA2 0.371 4.331 3.960 0.000 0.000 0.196 214 G HA3 0.371 4.331 3.960 0.000 0.000 0.196 214 G C 1.421 176.480 174.900 0.264 0.000 0.998 214 G CA 0.426 45.675 45.100 0.248 0.000 0.656 214 G HN 2.860 nan 8.290 nan 0.000 0.490 215 G N -1.318 107.593 108.800 0.185 0.000 2.542 215 G HA2 0.121 4.081 3.960 0.000 0.000 0.235 215 G HA3 0.121 4.081 3.960 0.000 0.000 0.235 215 G C 0.201 175.292 174.900 0.318 0.000 1.286 215 G CA 0.318 45.548 45.100 0.216 0.000 0.904 215 G HN 1.506 nan 8.290 nan 0.000 0.577 216 V N 1.554 121.616 119.914 0.247 0.000 2.775 216 V HA 0.475 4.595 4.120 0.000 0.000 0.299 216 V C 2.074 178.296 176.094 0.213 0.000 1.062 216 V CA 1.709 64.133 62.300 0.206 0.000 1.063 216 V CB 0.315 32.233 31.823 0.159 0.000 0.994 216 V HN 2.850 nan 8.190 nan 0.000 0.483 217 G N 3.622 112.491 108.800 0.115 0.000 2.353 217 G HA2 -0.311 3.649 3.960 0.000 0.000 0.258 217 G HA3 -0.311 3.649 3.960 0.000 0.000 0.258 217 G C 0.422 175.234 174.900 -0.147 0.000 1.013 217 G CA 0.493 45.645 45.100 0.086 0.000 0.622 217 G HN 0.773 nan 8.290 nan 0.000 0.535 218 I N 1.879 122.278 120.570 -0.285 0.000 2.872 218 I HA 0.250 4.420 4.170 0.000 0.000 0.291 218 I C 0.551 176.275 176.117 -0.655 0.000 1.216 218 I CA 0.043 60.784 61.300 -0.931 0.000 1.424 218 I CB 0.441 38.043 38.000 -0.664 0.000 1.351 218 I HN 0.276 nan 8.210 nan 0.000 0.592 219 D N 6.311 126.270 120.400 -0.734 0.000 2.383 219 D HA 0.018 4.658 4.640 0.000 0.000 0.252 219 D C 1.073 177.129 176.300 -0.407 0.000 1.166 219 D CA -0.277 53.388 54.000 -0.558 0.000 0.879 219 D CB 0.941 41.295 40.800 -0.743 0.000 1.164 219 D HN 0.391 nan 8.370 nan 0.000 0.462 220 M N 2.540 121.935 119.600 -0.342 0.000 2.082 220 M HA -0.167 4.313 4.480 0.000 0.000 0.258 220 M C 1.830 178.021 176.300 -0.181 0.000 1.069 220 M CA 1.569 56.711 55.300 -0.264 0.000 1.102 220 M CB -1.106 31.359 32.600 -0.224 0.000 1.336 220 M HN 0.705 nan 8.290 nan 0.000 0.404 221 E N 0.252 120.345 120.200 -0.178 0.000 2.077 221 E HA -0.184 4.166 4.350 0.000 0.000 0.193 221 E C 1.946 178.489 176.600 -0.095 0.000 0.989 221 E CA 1.023 57.352 56.400 -0.118 0.000 0.800 221 E CB 0.157 29.793 29.700 -0.106 0.000 0.746 221 E HN 0.315 nan 8.360 nan 0.000 0.452 222 I N 0.934 121.418 120.570 -0.143 0.000 2.179 222 I HA -0.228 3.942 4.170 0.000 0.000 0.242 222 I C 2.643 178.746 176.117 -0.022 0.000 1.088 222 I CA 1.205 62.452 61.300 -0.088 0.000 1.357 222 I CB -1.519 36.389 38.000 -0.154 0.000 1.051 222 I HN 0.208 nan 8.210 nan 0.000 0.409 223 S N 0.824 116.482 115.700 -0.070 0.000 2.351 223 S HA -0.274 4.196 4.470 0.000 0.000 0.220 223 S C 2.190 176.814 174.600 0.040 0.000 1.035 223 S CA 1.926 60.145 58.200 0.032 0.000 1.031 223 S CB -0.252 62.950 63.200 0.004 0.000 0.928 223 S HN 0.352 nan 8.310 nan 0.000 0.433 224 K N 0.676 121.065 120.400 -0.018 0.000 1.988 224 K HA -0.239 4.081 4.320 0.000 0.000 0.221 224 K C 1.889 178.482 176.600 -0.011 0.000 1.053 224 K CA 2.244 58.512 56.287 -0.033 0.000 0.959 224 K CB -0.691 31.786 32.500 -0.039 0.000 0.728 224 K HN 0.345 nan 8.250 nan 0.000 0.447 225 N N 0.102 118.814 118.700 0.020 0.000 2.137 225 N HA -0.179 4.561 4.740 0.000 0.000 0.190 225 N C 1.470 177.047 175.510 0.112 0.000 1.017 225 N CA 1.338 54.419 53.050 0.052 0.000 0.859 225 N CB -0.434 38.086 38.487 0.055 0.000 1.002 225 N HN 0.275 nan 8.380 nan 0.000 0.428 226 F N 1.537 121.465 119.950 -0.036 0.000 2.163 226 F HA -0.033 4.494 4.527 0.000 0.000 0.297 226 F C 2.410 178.176 175.800 -0.057 0.000 1.094 226 F CA 1.207 59.195 58.000 -0.021 0.000 1.290 226 F CB -0.606 38.384 39.000 -0.017 0.000 1.017 226 F HN 0.078 nan 8.300 nan 0.000 0.483 227 Q N 0.483 120.147 119.800 -0.227 0.000 2.030 227 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 227 Q C 2.440 178.291 176.000 -0.247 0.000 0.986 227 Q CA 1.902 57.428 55.803 -0.462 0.000 0.843 227 Q CB -0.235 28.241 28.738 -0.438 0.000 0.904 227 Q HN 0.399 nan 8.270 nan 0.000 0.420 228 R N -0.010 120.423 120.500 -0.113 0.000 2.091 228 R HA -0.137 4.203 4.340 0.000 0.000 0.238 228 R C 2.350 178.644 176.300 -0.010 0.000 1.136 228 R CA 1.586 57.665 56.100 -0.035 0.000 0.959 228 R CB -0.383 29.914 30.300 -0.005 0.000 0.856 228 R HN 0.413 nan 8.270 nan 0.000 0.437 229 I N 0.777 121.340 120.570 -0.012 0.000 2.394 229 I HA -0.256 3.914 4.170 0.000 0.000 0.251 229 I C 2.147 178.273 176.117 0.015 0.000 1.136 229 I CA 1.108 62.428 61.300 0.032 0.000 1.425 229 I CB -0.173 37.885 38.000 0.095 0.000 1.079 229 I HN 0.157 nan 8.210 nan 0.000 0.425 230 L N -0.140 121.028 121.223 -0.092 0.000 2.109 230 L HA -0.164 4.176 4.340 0.000 0.000 0.207 230 L C 2.582 179.540 176.870 0.146 0.000 1.086 230 L CA 1.125 55.966 54.840 0.001 0.000 0.760 230 L CB -0.471 41.496 42.059 -0.152 0.000 0.910 230 L HN 0.266 nan 8.230 nan 0.000 0.437 231 Q N 0.146 120.022 119.800 0.128 0.000 2.119 231 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 231 Q C 1.950 178.013 176.000 0.105 0.000 0.972 231 Q CA 1.233 57.126 55.803 0.150 0.000 0.847 231 Q CB -0.016 28.800 28.738 0.130 0.000 0.903 231 Q HN 0.389 nan 8.270 nan 0.000 0.433 232 K N 0.401 120.851 120.400 0.083 0.000 2.515 232 K HA -0.121 4.199 4.320 0.000 0.000 0.196 232 K C 1.634 178.286 176.600 0.087 0.000 1.038 232 K CA 0.714 57.047 56.287 0.077 0.000 0.967 232 K CB 0.177 32.720 32.500 0.072 0.000 0.780 232 K HN 0.279 nan 8.250 nan 0.000 0.483 233 Q N -1.499 118.361 119.800 0.100 0.000 2.396 233 Q HA 0.083 4.423 4.340 0.000 0.000 0.209 233 Q C 1.042 177.076 176.000 0.056 0.000 0.906 233 Q CA 0.665 56.519 55.803 0.087 0.000 0.927 233 Q CB 1.196 29.996 28.738 0.103 0.000 1.069 233 Q HN 0.464 nan 8.270 nan 0.000 0.523 234 G N 0.571 109.420 108.800 0.081 0.000 2.296 234 G HA2 -0.219 3.741 3.960 0.000 0.000 0.188 234 G HA3 -0.219 3.741 3.960 0.000 0.000 0.188 234 G C -0.337 174.608 174.900 0.074 0.000 1.000 234 G CA -0.627 44.502 45.100 0.049 0.000 0.672 234 G HN 0.249 nan 8.290 nan 0.000 0.483 235 F N 4.023 123.928 119.950 -0.075 0.000 2.494 235 F HA 0.572 5.099 4.527 0.000 0.000 0.369 235 F C 0.707 176.335 175.800 -0.286 0.000 1.098 235 F CA -0.768 57.116 58.000 -0.193 0.000 1.154 235 F CB 0.299 39.214 39.000 -0.141 0.000 1.103 235 F HN 0.015 nan 8.300 nan 0.000 0.549 236 K N 5.965 126.395 120.400 0.050 0.000 2.110 236 K HA 0.542 4.862 4.320 0.000 0.000 0.263 236 K C -1.335 175.013 176.600 -0.419 0.000 0.975 236 K CA -0.500 55.731 56.287 -0.094 0.000 0.895 236 K CB 1.519 34.011 32.500 -0.013 0.000 1.060 236 K HN 0.347 nan 8.250 nan 0.000 0.448 237 F N 0.871 120.828 119.950 0.011 0.000 2.576 237 F HA 0.380 4.907 4.527 0.000 0.000 0.313 237 F C 0.105 175.901 175.800 -0.006 0.000 1.078 237 F CA -0.917 57.066 58.000 -0.028 0.000 0.921 237 F CB 1.898 40.824 39.000 -0.124 0.000 1.232 237 F HN 0.119 nan 8.300 nan 0.000 0.459 238 K N 4.287 124.798 120.400 0.186 0.000 2.624 238 K HA 0.422 4.742 4.320 0.000 0.000 0.200 238 K C -0.845 175.819 176.600 0.107 0.000 1.036 238 K CA -0.257 56.098 56.287 0.114 0.000 1.029 238 K CB 0.994 33.542 32.500 0.079 0.000 1.317 238 K HN 0.525 nan 8.250 nan 0.000 0.555 239 L N 1.305 122.578 121.223 0.083 0.000 2.476 239 L HA 0.116 4.456 4.340 0.000 0.000 0.255 239 L C 0.833 177.702 176.870 -0.001 0.000 1.218 239 L CA -0.288 54.570 54.840 0.031 0.000 0.819 239 L CB 0.128 42.178 42.059 -0.014 0.000 1.119 239 L HN 0.673 nan 8.230 nan 0.000 0.485 240 N N -0.017 118.652 118.700 -0.052 0.000 2.721 240 N HA -0.152 4.588 4.740 0.000 0.000 0.249 240 N C -0.642 174.830 175.510 -0.063 0.000 1.072 240 N CA 0.955 53.931 53.050 -0.123 0.000 0.710 240 N CB -1.114 37.311 38.487 -0.104 0.000 0.993 240 N HN 0.693 nan 8.380 nan 0.000 0.547 241 T N 0.386 114.954 114.554 0.024 0.000 2.916 241 T HA 0.423 4.773 4.350 0.000 0.000 0.298 241 T C 0.012 174.832 174.700 0.200 0.000 1.031 241 T CA -0.935 61.220 62.100 0.092 0.000 0.993 241 T CB 2.513 71.430 68.868 0.080 0.000 1.045 241 T HN 0.243 nan 8.240 nan 0.000 0.454 242 K N 1.050 121.596 120.400 0.243 0.000 2.292 242 K HA 0.711 5.031 4.320 0.000 0.000 0.257 242 K C -0.955 175.763 176.600 0.197 0.000 0.940 242 K CA -0.887 55.571 56.287 0.285 0.000 0.811 242 K CB 1.527 34.243 32.500 0.360 0.000 1.120 242 K HN 0.260 nan 8.250 nan 0.000 0.428 243 V N 4.180 124.219 119.914 0.209 0.000 2.387 243 V HA -0.031 4.089 4.120 0.000 0.000 0.260 243 V C 1.537 177.797 176.094 0.278 0.000 1.054 243 V CA 0.160 62.566 62.300 0.176 0.000 0.967 243 V CB 0.219 32.106 31.823 0.107 0.000 1.036 243 V HN 1.116 nan 8.190 nan 0.000 0.481 244 T N 1.810 116.475 114.554 0.185 0.000 2.857 244 T HA 0.266 4.616 4.350 0.000 0.000 0.266 244 T C 0.846 175.682 174.700 0.226 0.000 1.048 244 T CA 0.750 62.966 62.100 0.194 0.000 1.139 244 T CB 0.226 69.162 68.868 0.113 0.000 0.874 244 T HN 0.985 nan 8.240 nan 0.000 0.455 245 G N -0.344 108.518 108.800 0.103 0.000 2.441 245 G HA2 0.628 4.588 3.960 0.000 0.000 0.294 245 G HA3 0.628 4.588 3.960 0.000 0.000 0.294 245 G C -1.964 172.895 174.900 -0.067 0.000 1.393 245 G CA -0.494 44.626 45.100 0.033 0.000 0.796 245 G HN 0.749 nan 8.290 nan 0.000 0.494 246 A N -0.809 121.958 122.820 -0.088 0.000 2.606 246 A HA 1.032 5.352 4.320 0.000 0.000 0.293 246 A C -0.380 177.169 177.584 -0.060 0.000 1.082 246 A CA 0.141 52.123 52.037 -0.092 0.000 0.685 246 A CB 1.822 20.732 19.000 -0.151 0.000 1.284 246 A HN 2.157 nan 8.150 nan 0.000 0.408 247 T N -0.404 114.120 114.554 -0.050 0.000 2.932 247 T HA 0.559 4.909 4.350 0.000 0.000 0.318 247 T C -1.257 173.420 174.700 -0.038 0.000 1.265 247 T CA -1.049 61.029 62.100 -0.036 0.000 1.036 247 T CB 1.470 70.325 68.868 -0.021 0.000 1.209 247 T HN 0.460 nan 8.240 nan 0.000 0.484 248 K N 2.726 123.106 120.400 -0.035 0.000 2.338 248 K HA 0.270 4.590 4.320 0.000 0.000 0.290 248 K C 0.358 176.941 176.600 -0.029 0.000 1.069 248 K CA -0.257 56.009 56.287 -0.035 0.000 0.941 248 K CB 0.798 33.278 32.500 -0.033 0.000 1.023 248 K HN 0.565 nan 8.250 nan 0.000 0.477 249 K N 0.639 121.021 120.400 -0.030 0.000 2.276 249 K HA 0.003 4.323 4.320 0.000 0.000 0.259 249 K C 1.273 177.859 176.600 -0.024 0.000 1.001 249 K CA -0.073 56.199 56.287 -0.025 0.000 0.927 249 K CB 0.582 33.067 32.500 -0.026 0.000 0.969 249 K HN 0.400 nan 8.250 nan 0.000 0.490 250 S N 1.224 116.912 115.700 -0.020 0.000 2.474 250 S HA -0.108 4.362 4.470 0.000 0.000 0.235 250 S C 1.095 175.682 174.600 -0.021 0.000 0.997 250 S CA 1.657 59.846 58.200 -0.019 0.000 0.949 250 S CB -0.196 62.995 63.200 -0.015 0.000 0.766 250 S HN 0.655 nan 8.310 nan 0.000 0.517 251 D N -0.777 119.610 120.400 -0.023 0.000 2.347 251 D HA 0.209 4.849 4.640 0.000 0.000 0.213 251 D C 1.437 177.719 176.300 -0.029 0.000 0.985 251 D CA 1.035 55.020 54.000 -0.024 0.000 0.879 251 D CB -0.527 40.259 40.800 -0.024 0.000 0.919 251 D HN 0.496 nan 8.370 nan 0.000 0.526 252 G N -0.132 108.649 108.800 -0.032 0.000 2.352 252 G HA2 -0.230 3.730 3.960 0.000 0.000 0.204 252 G HA3 -0.230 3.730 3.960 0.000 0.000 0.204 252 G C 0.276 175.149 174.900 -0.046 0.000 1.004 252 G CA -0.154 44.923 45.100 -0.039 0.000 0.648 252 G HN 0.382 nan 8.290 nan 0.000 0.491 253 K N 0.113 120.486 120.400 -0.044 0.000 2.230 253 K HA 0.536 4.856 4.320 0.000 0.000 0.253 253 K C -0.368 176.202 176.600 -0.049 0.000 1.008 253 K CA 0.051 56.309 56.287 -0.049 0.000 0.910 253 K CB 0.816 33.290 32.500 -0.043 0.000 0.994 253 K HN 0.163 nan 8.250 nan 0.000 0.495 254 I N 1.301 121.838 120.570 -0.056 0.000 2.441 254 I HA 0.102 4.272 4.170 0.000 0.000 0.295 254 I C -0.594 175.492 176.117 -0.051 0.000 0.994 254 I CA -0.334 60.931 61.300 -0.057 0.000 1.144 254 I CB 1.679 39.636 38.000 -0.073 0.000 1.314 254 I HN 0.358 nan 8.210 nan 0.000 0.445 255 D N 5.460 125.833 120.400 -0.045 0.000 2.349 255 D HA 0.377 5.017 4.640 0.000 0.000 0.232 255 D C -0.717 175.558 176.300 -0.043 0.000 1.071 255 D CA -0.127 53.851 54.000 -0.037 0.000 0.832 255 D CB 1.925 42.710 40.800 -0.026 0.000 1.086 255 D HN 0.046 nan 8.370 nan 0.000 0.504 256 V N 2.275 122.165 119.914 -0.041 0.000 2.370 256 V HA 0.267 4.387 4.120 0.000 0.000 0.279 256 V C 0.328 176.411 176.094 -0.020 0.000 1.029 256 V CA -0.686 61.586 62.300 -0.047 0.000 0.870 256 V CB 1.503 33.294 31.823 -0.053 0.000 0.984 256 V HN 0.426 nan 8.190 nan 0.000 0.451 257 S N 6.639 122.332 115.700 -0.011 0.000 2.489 257 S HA 0.715 5.185 4.470 0.000 0.000 0.277 257 S C -0.056 174.565 174.600 0.036 0.000 1.230 257 S CA -0.428 57.781 58.200 0.015 0.000 1.053 257 S CB 0.627 63.842 63.200 0.024 0.000 0.955 257 S HN 0.690 nan 8.310 nan 0.000 0.488 258 I N -0.303 120.292 120.570 0.042 0.000 3.516 258 I HA 0.924 5.094 4.170 0.000 0.000 0.302 258 I C -0.895 175.260 176.117 0.064 0.000 1.143 258 I CA -1.300 60.038 61.300 0.063 0.000 1.003 258 I CB 2.181 40.216 38.000 0.058 0.000 1.347 258 I HN 0.730 nan 8.210 nan 0.000 0.486 259 E N 0.912 121.157 120.200 0.075 0.000 2.418 259 E HA 0.461 4.811 4.350 0.000 0.000 0.283 259 E C -1.592 175.054 176.600 0.076 0.000 1.178 259 E CA -0.990 55.450 56.400 0.067 0.000 0.929 259 E CB 0.553 30.293 29.700 0.066 0.000 1.177 259 E HN 1.056 nan 8.360 nan 0.000 0.429 260 A N 1.384 124.236 122.820 0.052 0.000 2.555 260 A HA 0.434 4.754 4.320 0.000 0.000 0.233 260 A C 1.475 179.090 177.584 0.051 0.000 1.060 260 A CA 0.667 52.725 52.037 0.035 0.000 0.759 260 A CB 0.222 19.230 19.000 0.013 0.000 0.995 260 A HN 1.129 nan 8.150 nan 0.000 0.506 261 A N 1.885 124.703 122.820 -0.004 0.000 1.948 261 A HA -0.137 4.183 4.320 0.000 0.000 0.220 261 A C 2.397 180.004 177.584 0.038 0.000 1.177 261 A CA 2.553 54.572 52.037 -0.029 0.000 0.636 261 A CB -1.098 17.544 19.000 -0.597 0.000 0.815 261 A HN 1.727 nan 8.150 nan 0.000 0.449 262 S N -1.754 113.935 115.700 -0.018 0.000 2.423 262 S HA 0.391 4.861 4.470 0.000 0.000 0.231 262 S C 1.076 175.703 174.600 0.044 0.000 1.014 262 S CA 0.842 59.048 58.200 0.010 0.000 0.965 262 S CB -0.625 62.568 63.200 -0.013 0.000 0.785 262 S HN 2.064 nan 8.310 nan 0.000 0.495 263 G N -0.916 107.915 108.800 0.051 0.000 2.402 263 G HA2 0.506 4.466 3.960 0.000 0.000 0.666 263 G HA3 0.506 4.466 3.960 0.000 0.000 0.666 263 G C 0.063 174.986 174.900 0.039 0.000 1.402 263 G CA -0.445 44.687 45.100 0.053 0.000 0.920 263 G HN 1.666 nan 8.290 nan 0.000 0.651 264 G N 0.667 109.491 108.800 0.039 0.000 2.642 264 G HA2 0.249 4.209 3.960 0.000 0.000 0.231 264 G HA3 0.249 4.209 3.960 0.000 0.000 0.231 264 G C 0.688 175.606 174.900 0.030 0.000 1.338 264 G CA 1.023 46.141 45.100 0.031 0.000 0.883 264 G HN 2.315 nan 8.290 nan 0.000 0.570 265 K N -1.664 118.750 120.400 0.024 0.000 2.975 265 K HA -0.063 4.257 4.320 0.000 0.000 0.257 265 K C 0.821 177.438 176.600 0.027 0.000 1.005 265 K CA 1.388 57.689 56.287 0.023 0.000 0.738 265 K CB -1.571 30.941 32.500 0.020 0.000 1.236 265 K HN 2.244 nan 8.250 nan 0.000 0.483 266 A N 1.646 124.483 122.820 0.029 0.000 2.477 266 A HA 0.313 4.633 4.320 0.000 0.000 0.246 266 A C 0.319 177.918 177.584 0.025 0.000 1.078 266 A CA 0.737 52.793 52.037 0.032 0.000 0.770 266 A CB 0.204 19.223 19.000 0.032 0.000 1.011 266 A HN 0.556 nan 8.150 nan 0.000 0.494 267 E N 0.251 120.466 120.200 0.026 0.000 2.456 267 E HA 0.711 5.061 4.350 0.000 0.000 0.278 267 E C -1.664 174.946 176.600 0.017 0.000 1.034 267 E CA -1.010 55.402 56.400 0.019 0.000 0.846 267 E CB 1.547 31.258 29.700 0.018 0.000 1.460 267 E HN 0.351 nan 8.360 nan 0.000 0.463 268 V N 1.208 121.128 119.914 0.010 0.000 2.735 268 V HA 0.572 4.692 4.120 0.000 0.000 0.310 268 V C -0.246 175.848 176.094 -0.001 0.000 1.061 268 V CA -0.683 61.620 62.300 0.004 0.000 0.913 268 V CB 1.442 33.265 31.823 0.001 0.000 1.005 268 V HN 0.705 nan 8.190 nan 0.000 0.428 269 I N 0.276 120.842 120.570 -0.006 0.000 2.785 269 I HA 0.855 5.025 4.170 0.000 0.000 0.302 269 I C -0.485 175.619 176.117 -0.022 0.000 1.069 269 I CA -0.415 60.878 61.300 -0.011 0.000 1.045 269 I CB 2.657 40.652 38.000 -0.008 0.000 1.236 269 I HN 0.462 nan 8.210 nan 0.000 0.429 270 T N 3.143 117.681 114.554 -0.025 0.000 2.887 270 T HA 0.687 5.037 4.350 0.000 0.000 0.288 270 T C -0.538 174.136 174.700 -0.043 0.000 1.021 270 T CA -0.441 61.639 62.100 -0.034 0.000 1.000 270 T CB 1.506 70.356 68.868 -0.030 0.000 1.034 270 T HN 0.971 nan 8.240 nan 0.000 0.467 271 C N 0.606 119.874 119.300 -0.054 0.000 3.291 271 C HA 0.666 5.126 4.460 0.000 0.000 0.316 271 C C 0.731 175.674 174.990 -0.078 0.000 1.391 271 C CA -0.783 58.195 59.018 -0.068 0.000 1.394 271 C CB 0.872 28.566 27.740 -0.076 0.000 1.744 271 C HN 0.750 nan 8.230 nan 0.000 0.461 272 D N 0.287 120.630 120.400 -0.095 0.000 2.162 272 D HA 0.157 4.797 4.640 0.000 0.000 0.205 272 D C 0.875 177.101 176.300 -0.122 0.000 0.964 272 D CA 1.888 55.825 54.000 -0.105 0.000 0.847 272 D CB 0.298 41.027 40.800 -0.118 0.000 0.988 272 D HN 0.878 nan 8.370 nan 0.000 0.480 273 V N -1.171 118.656 119.914 -0.145 0.000 2.925 273 V HA 0.632 4.752 4.120 0.000 0.000 0.311 273 V C -1.405 174.606 176.094 -0.138 0.000 1.104 273 V CA -1.248 60.957 62.300 -0.157 0.000 0.954 273 V CB 2.386 34.074 31.823 -0.225 0.000 1.022 273 V HN -0.084 nan 8.190 nan 0.000 0.427 274 L N 4.836 125.987 121.223 -0.120 0.000 2.319 274 L HA 0.726 5.066 4.340 0.000 0.000 0.281 274 L C -0.864 175.951 176.870 -0.091 0.000 1.005 274 L CA -0.636 54.141 54.840 -0.105 0.000 0.828 274 L CB 1.417 43.409 42.059 -0.111 0.000 1.227 274 L HN 0.905 nan 8.230 nan 0.000 0.415 275 L N 7.009 128.192 121.223 -0.066 0.000 2.270 275 L HA 0.469 4.809 4.340 0.000 0.000 0.286 275 L C -0.855 176.012 176.870 -0.005 0.000 1.059 275 L CA -0.084 54.740 54.840 -0.027 0.000 0.839 275 L CB 0.994 43.056 42.059 0.005 0.000 1.221 275 L HN 0.405 nan 8.230 nan 0.000 0.431 276 V N 5.030 124.939 119.914 -0.009 0.000 2.427 276 V HA 0.162 4.282 4.120 0.000 0.000 0.268 276 V C 0.330 176.470 176.094 0.077 0.000 1.046 276 V CA -0.204 62.108 62.300 0.020 0.000 0.970 276 V CB 0.769 32.598 31.823 0.010 0.000 1.001 276 V HN 0.925 nan 8.190 nan 0.000 0.476 277 C N 7.489 126.855 119.300 0.110 0.000 3.493 277 C HA 0.479 4.939 4.460 0.000 0.000 0.228 277 C C 0.614 175.684 174.990 0.134 0.000 1.227 277 C CA -0.571 58.517 59.018 0.118 0.000 1.291 277 C CB -0.744 27.069 27.740 0.122 0.000 1.820 277 C HN 0.875 nan 8.230 nan 0.000 0.547 278 I N 1.410 122.064 120.570 0.139 0.000 3.637 278 I HA 0.673 4.843 4.170 0.000 0.000 0.342 278 I C 0.755 176.924 176.117 0.087 0.000 1.545 278 I CA 0.289 61.663 61.300 0.124 0.000 1.126 278 I CB -0.271 37.817 38.000 0.146 0.000 1.375 278 I HN 0.605 nan 8.210 nan 0.000 0.467 279 G N 1.289 110.143 108.800 0.089 0.000 2.498 279 G HA2 -0.024 3.936 3.960 0.000 0.000 0.651 279 G HA3 -0.024 3.936 3.960 0.000 0.000 0.651 279 G C -0.910 174.031 174.900 0.069 0.000 1.284 279 G CA -1.038 44.106 45.100 0.075 0.000 0.950 279 G HN 0.456 nan 8.290 nan 0.000 0.511 280 R N -0.596 119.941 120.500 0.061 0.000 2.836 280 R HA 0.813 5.153 4.340 0.000 0.000 0.269 280 R C 0.130 176.465 176.300 0.059 0.000 1.010 280 R CA -0.905 55.231 56.100 0.060 0.000 0.930 280 R CB 2.268 32.602 30.300 0.057 0.000 1.218 280 R HN 0.984 nan 8.270 nan 0.000 0.473 281 R N -0.119 120.423 120.500 0.071 0.000 2.774 281 R HA 0.527 4.867 4.340 0.000 0.000 0.272 281 R C -3.075 173.286 176.300 0.101 0.000 1.000 281 R CA -2.271 53.872 56.100 0.071 0.000 0.906 281 R CB 1.557 31.896 30.300 0.065 0.000 1.227 281 R HN 0.232 nan 8.270 nan 0.000 0.468 282 P HA -0.056 nan 4.420 nan 0.000 0.262 282 P C -1.356 176.034 177.300 0.151 0.000 1.182 282 P CA 0.213 63.373 63.100 0.098 0.000 0.761 282 P CB 0.121 31.852 31.700 0.051 0.000 0.795 283 F N 3.922 123.885 119.950 0.022 0.000 2.402 283 F HA 0.418 4.945 4.527 0.000 0.000 0.355 283 F C 0.442 176.256 175.800 0.024 0.000 1.123 283 F CA -0.141 57.875 58.000 0.027 0.000 1.021 283 F CB 0.970 39.986 39.000 0.027 0.000 1.160 283 F HN 0.273 nan 8.300 nan 0.000 0.451 284 T N 1.083 115.289 114.554 -0.580 0.000 3.399 284 T HA 0.254 4.604 4.350 0.000 0.000 0.305 284 T C 0.063 174.464 174.700 -0.498 0.000 0.983 284 T CA -0.595 61.247 62.100 -0.429 0.000 0.967 284 T CB -0.444 68.315 68.868 -0.182 0.000 1.186 284 T HN 0.432 nan 8.240 nan 0.000 0.504 285 K N 2.925 122.777 120.400 -0.914 0.000 2.436 285 K HA 0.181 4.501 4.320 0.000 0.000 0.282 285 K C 0.209 176.754 176.600 -0.091 0.000 1.044 285 K CA 0.180 56.208 56.287 -0.432 0.000 1.028 285 K CB 0.019 32.314 32.500 -0.342 0.000 0.919 285 K HN 0.245 nan 8.250 nan 0.000 0.474 286 N N 2.273 120.964 118.700 -0.014 0.000 2.725 286 N HA -0.230 4.510 4.740 0.000 0.000 0.249 286 N C 0.130 175.719 175.510 0.131 0.000 1.103 286 N CA 0.445 53.541 53.050 0.077 0.000 0.707 286 N CB -0.918 37.628 38.487 0.098 0.000 1.043 286 N HN 0.396 nan 8.380 nan 0.000 0.553 287 L N -0.348 120.897 121.223 0.036 0.000 2.418 287 L HA 0.235 4.575 4.340 0.000 0.000 0.218 287 L C 1.702 178.587 176.870 0.026 0.000 1.125 287 L CA 2.153 57.010 54.840 0.027 0.000 0.835 287 L CB -0.368 41.671 42.059 -0.034 0.000 0.953 287 L HN 0.551 nan 8.230 nan 0.000 0.454 288 G N -1.825 106.983 108.800 0.015 0.000 2.148 288 G HA2 -0.245 3.715 3.960 0.000 0.000 0.203 288 G HA3 -0.245 3.715 3.960 0.000 0.000 0.203 288 G C 1.028 175.927 174.900 -0.002 0.000 0.993 288 G CA 0.352 45.458 45.100 0.010 0.000 0.661 288 G HN 0.305 nan 8.290 nan 0.000 0.518 289 L N 0.019 121.235 121.223 -0.012 0.000 2.012 289 L HA -0.112 4.228 4.340 0.000 0.000 0.210 289 L C 2.686 179.547 176.870 -0.014 0.000 1.073 289 L CA 2.435 57.266 54.840 -0.016 0.000 0.748 289 L CB -0.491 41.553 42.059 -0.025 0.000 0.891 289 L HN 0.502 nan 8.230 nan 0.000 0.431 290 E N 1.134 121.324 120.200 -0.015 0.000 2.086 290 E HA -0.286 4.064 4.350 0.000 0.000 0.200 290 E C 1.870 178.464 176.600 -0.010 0.000 1.012 290 E CA 2.069 58.461 56.400 -0.013 0.000 0.812 290 E CB -0.059 29.633 29.700 -0.013 0.000 0.743 290 E HN 0.467 nan 8.360 nan 0.000 0.453 291 E N -0.148 120.047 120.200 -0.007 0.000 2.208 291 E HA -0.055 4.295 4.350 0.000 0.000 0.193 291 E C 2.021 178.617 176.600 -0.007 0.000 0.988 291 E CA 0.983 57.380 56.400 -0.006 0.000 0.828 291 E CB -0.057 29.642 29.700 -0.002 0.000 0.763 291 E HN 0.348 nan 8.360 nan 0.000 0.478 292 L N -1.074 120.144 121.223 -0.008 0.000 2.341 292 L HA 0.132 4.472 4.340 0.000 0.000 0.214 292 L C 1.498 178.360 176.870 -0.013 0.000 1.115 292 L CA 0.652 55.486 54.840 -0.010 0.000 0.820 292 L CB -0.031 42.022 42.059 -0.010 0.000 0.944 292 L HN 0.392 nan 8.230 nan 0.000 0.452 293 G N 0.349 109.141 108.800 -0.014 0.000 2.163 293 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 293 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 293 G C 0.223 175.112 174.900 -0.018 0.000 0.991 293 G CA -0.465 44.626 45.100 -0.015 0.000 0.653 293 G HN 0.224 nan 8.290 nan 0.000 0.518 294 I N 2.421 122.981 120.570 -0.018 0.000 2.243 294 I HA 0.207 4.377 4.170 0.000 0.000 0.297 294 I C 0.532 176.638 176.117 -0.018 0.000 1.161 294 I CA -0.149 61.139 61.300 -0.019 0.000 1.298 294 I CB 0.141 38.131 38.000 -0.018 0.000 1.475 294 I HN 0.187 nan 8.210 nan 0.000 0.561 295 E N 5.973 126.163 120.200 -0.017 0.000 2.338 295 E HA 0.364 4.714 4.350 0.000 0.000 0.272 295 E C -0.466 176.125 176.600 -0.015 0.000 1.029 295 E CA -0.505 55.885 56.400 -0.016 0.000 0.872 295 E CB 1.304 30.995 29.700 -0.015 0.000 1.015 295 E HN 0.465 nan 8.360 nan 0.000 0.417 296 L N 2.371 123.585 121.223 -0.015 0.000 2.456 296 L HA 0.177 4.517 4.340 0.000 0.000 0.257 296 L C 0.656 177.519 176.870 -0.011 0.000 1.162 296 L CA -0.811 54.021 54.840 -0.013 0.000 0.808 296 L CB 0.264 42.313 42.059 -0.016 0.000 1.136 296 L HN 0.632 nan 8.230 nan 0.000 0.466 297 D N 0.350 120.745 120.400 -0.008 0.000 2.447 297 D HA 0.182 4.822 4.640 0.000 0.000 0.265 297 D C -2.015 174.280 176.300 -0.007 0.000 1.250 297 D CA -1.839 52.156 54.000 -0.008 0.000 1.046 297 D CB -0.154 40.642 40.800 -0.008 0.000 1.095 297 D HN 0.146 nan 8.370 nan 0.000 0.555 298 P HA -0.056 nan 4.420 nan 0.000 0.218 298 P C 0.967 178.264 177.300 -0.005 0.000 1.148 298 P CA 1.357 64.454 63.100 -0.006 0.000 0.822 298 P CB 0.120 31.817 31.700 -0.005 0.000 0.784 299 R N -1.826 118.673 120.500 -0.003 0.000 2.313 299 R HA 0.230 4.570 4.340 0.000 0.000 0.199 299 R C 1.211 177.514 176.300 0.004 0.000 0.958 299 R CA 0.688 56.788 56.100 0.001 0.000 1.047 299 R CB -0.436 29.865 30.300 0.002 0.000 0.955 299 R HN 0.174 nan 8.270 nan 0.000 0.481 300 G N 1.359 110.159 108.800 0.000 0.000 2.157 300 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 300 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 300 G C -0.015 174.886 174.900 0.001 0.000 0.979 300 G CA -0.249 44.850 45.100 -0.001 0.000 0.650 300 G HN 0.267 nan 8.290 nan 0.000 0.529 301 R N -0.397 120.105 120.500 0.003 0.000 2.500 301 R HA 0.624 4.964 4.340 0.000 0.000 0.275 301 R C 0.649 176.952 176.300 0.005 0.000 1.051 301 R CA -0.628 55.477 56.100 0.007 0.000 1.088 301 R CB 0.923 31.227 30.300 0.006 0.000 1.063 301 R HN 0.267 nan 8.270 nan 0.000 0.511 302 I N 3.699 124.277 120.570 0.014 0.000 2.352 302 I HA 0.176 4.346 4.170 0.000 0.000 0.290 302 I C -2.000 174.127 176.117 0.018 0.000 1.036 302 I CA -2.118 59.190 61.300 0.014 0.000 1.336 302 I CB 1.122 39.139 38.000 0.027 0.000 1.407 302 I HN 0.210 nan 8.210 nan 0.000 0.497 303 P HA 0.163 nan 4.420 nan 0.000 0.276 303 P C -0.795 176.499 177.300 -0.010 0.000 1.235 303 P CA -0.157 62.938 63.100 -0.007 0.000 0.772 303 P CB 0.977 32.668 31.700 -0.016 0.000 0.871 304 V N 0.417 120.319 119.914 -0.020 0.000 3.040 304 V HA 0.721 4.841 4.120 0.000 0.000 0.312 304 V C -0.313 175.719 176.094 -0.102 0.000 1.115 304 V CA -1.121 61.156 62.300 -0.039 0.000 0.998 304 V CB 2.115 33.953 31.823 0.025 0.000 1.042 304 V HN 0.518 nan 8.190 nan 0.000 0.433 305 N N 0.136 118.765 118.700 -0.118 0.000 2.476 305 N HA 0.292 5.032 4.740 0.000 0.000 0.287 305 N C 1.125 176.498 175.510 -0.229 0.000 1.262 305 N CA 0.170 53.139 53.050 -0.135 0.000 0.980 305 N CB 0.088 38.518 38.487 -0.095 0.000 1.163 305 N HN 0.949 nan 8.380 nan 0.000 0.592 306 T N -3.560 110.881 114.554 -0.189 0.000 3.025 306 T HA -0.043 4.307 4.350 0.000 0.000 0.270 306 T C 1.121 175.697 174.700 -0.207 0.000 1.126 306 T CA 0.942 62.895 62.100 -0.244 0.000 1.105 306 T CB -0.171 68.610 68.868 -0.145 0.000 0.884 306 T HN 0.373 nan 8.240 nan 0.000 0.522 307 R N -0.528 119.936 120.500 -0.060 0.000 2.393 307 R HA 0.492 4.832 4.340 0.000 0.000 0.244 307 R C -0.137 176.425 176.300 0.436 0.000 0.920 307 R CA -0.779 55.424 56.100 0.172 0.000 1.076 307 R CB -0.943 29.461 30.300 0.173 0.000 1.119 307 R HN 0.430 nan 8.270 nan 0.000 0.524 308 F N -0.860 119.169 119.950 0.132 0.000 2.926 308 F HA -0.306 4.221 4.527 0.000 0.000 0.288 308 F C -0.252 175.644 175.800 0.161 0.000 0.756 308 F CA 0.543 58.641 58.000 0.163 0.000 1.292 308 F CB -1.856 37.252 39.000 0.181 0.000 1.482 308 F HN 0.135 nan 8.300 nan 0.000 0.400 309 Q N 0.396 120.227 119.800 0.051 0.000 2.261 309 Q HA 0.485 4.825 4.340 0.000 0.000 0.252 309 Q C 0.940 176.845 176.000 -0.157 0.000 0.915 309 Q CA 0.116 55.733 55.803 -0.311 0.000 0.915 309 Q CB 1.500 29.958 28.738 -0.467 0.000 1.204 309 Q HN 0.367 nan 8.270 nan 0.000 0.421 310 T N -1.738 112.721 114.554 -0.159 0.000 2.753 310 T HA 0.080 4.431 4.350 0.000 0.000 0.309 310 T C 1.108 175.745 174.700 -0.105 0.000 1.043 310 T CA -0.504 61.545 62.100 -0.085 0.000 0.964 310 T CB 0.645 69.481 68.868 -0.052 0.000 1.206 310 T HN 0.732 nan 8.240 nan 0.000 0.528 311 K N -0.523 119.834 120.400 -0.071 0.000 2.160 311 K HA -0.015 4.305 4.320 0.000 0.000 0.206 311 K C 0.488 177.042 176.600 -0.078 0.000 1.047 311 K CA 1.074 57.323 56.287 -0.065 0.000 0.930 311 K CB -0.406 32.067 32.500 -0.044 0.000 0.720 311 K HN 0.652 nan 8.250 nan 0.000 0.450 312 I N 3.153 123.671 120.570 -0.086 0.000 2.287 312 I HA 0.088 4.258 4.170 0.000 0.000 0.290 312 I C -1.549 174.474 176.117 -0.157 0.000 1.069 312 I CA -2.064 59.182 61.300 -0.090 0.000 1.237 312 I CB 1.488 39.451 38.000 -0.060 0.000 1.418 312 I HN 0.076 nan 8.210 nan 0.000 0.481 313 P HA -0.240 nan 4.420 nan 0.000 0.219 313 P C 0.613 177.704 177.300 -0.348 0.000 1.145 313 P CA 1.601 64.549 63.100 -0.252 0.000 0.813 313 P CB -0.017 31.601 31.700 -0.137 0.000 0.771 314 N N -0.552 118.038 118.700 -0.183 0.000 2.280 314 N HA 0.050 4.790 4.740 0.000 0.000 0.192 314 N C 0.284 175.807 175.510 0.022 0.000 1.109 314 N CA -0.129 52.895 53.050 -0.044 0.000 0.855 314 N CB -0.018 38.483 38.487 0.023 0.000 0.974 314 N HN 0.220 nan 8.380 nan 0.000 0.482 315 I N 1.492 121.982 120.570 -0.133 0.000 2.389 315 I HA 0.329 4.499 4.170 0.000 0.000 0.288 315 I C -0.997 175.092 176.117 -0.046 0.000 0.999 315 I CA -0.874 60.434 61.300 0.014 0.000 1.129 315 I CB 0.914 38.907 38.000 -0.012 0.000 1.288 315 I HN -0.161 nan 8.210 nan 0.000 0.444 316 Y N 4.231 124.534 120.300 0.005 0.000 2.630 316 Y HA 0.858 5.408 4.550 0.000 0.000 0.337 316 Y C 0.126 176.050 175.900 0.040 0.000 1.051 316 Y CA -1.267 56.857 58.100 0.040 0.000 1.121 316 Y CB 1.828 40.315 38.460 0.046 0.000 1.299 316 Y HN 0.530 nan 8.280 nan 0.000 0.498 317 A N 1.239 124.219 122.820 0.267 0.000 2.520 317 A HA 0.868 5.188 4.320 0.000 0.000 0.298 317 A C -1.542 176.166 177.584 0.208 0.000 1.051 317 A CA -0.549 51.590 52.037 0.171 0.000 0.690 317 A CB 1.115 20.190 19.000 0.125 0.000 1.281 317 A HN 0.751 nan 8.150 nan 0.000 0.402 318 I N -1.550 119.080 120.570 0.100 0.000 3.279 318 I HA 0.993 5.163 4.170 0.000 0.000 0.315 318 I C 0.534 176.674 176.117 0.038 0.000 1.225 318 I CA 0.052 61.378 61.300 0.044 0.000 0.947 318 I CB 1.385 39.270 38.000 -0.193 0.000 1.293 318 I HN 2.286 nan 8.210 nan 0.000 0.468 319 G N 1.546 110.363 108.800 0.028 0.000 2.542 319 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 319 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 319 G C 0.106 175.028 174.900 0.037 0.000 1.286 319 G CA 0.516 45.630 45.100 0.024 0.000 0.904 319 G HN 0.877 nan 8.290 nan 0.000 0.577 320 D N -0.619 119.800 120.400 0.032 0.000 2.309 320 D HA 0.024 4.664 4.640 0.000 0.000 0.212 320 D C 2.326 178.653 176.300 0.046 0.000 0.968 320 D CA 1.179 55.199 54.000 0.034 0.000 0.882 320 D CB 0.056 40.881 40.800 0.042 0.000 0.918 320 D HN 0.402 nan 8.370 nan 0.000 0.503 321 V N 0.141 120.089 119.914 0.057 0.000 3.306 321 V HA -0.002 4.118 4.120 0.000 0.000 0.264 321 V C 0.743 176.867 176.094 0.050 0.000 1.149 321 V CA 0.391 62.726 62.300 0.057 0.000 1.143 321 V CB 0.162 32.021 31.823 0.061 0.000 0.767 321 V HN 0.027 nan 8.190 nan 0.000 0.476 322 V N -2.417 117.532 119.914 0.058 0.000 3.158 322 V HA 0.933 5.053 4.120 0.000 0.000 0.315 322 V C 0.313 176.417 176.094 0.017 0.000 1.148 322 V CA -0.811 61.526 62.300 0.061 0.000 1.042 322 V CB 1.135 33.041 31.823 0.139 0.000 1.101 322 V HN 0.144 nan 8.190 nan 0.000 0.448 323 A N 0.277 123.089 122.820 -0.012 0.000 2.455 323 A HA 0.681 5.002 4.320 0.000 0.000 0.244 323 A C 0.963 178.410 177.584 -0.228 0.000 1.099 323 A CA 0.712 52.695 52.037 -0.090 0.000 0.786 323 A CB -0.768 18.180 19.000 -0.087 0.000 1.051 323 A HN 3.033 nan 8.150 nan 0.000 0.508 324 G N -0.815 107.784 108.800 -0.335 0.000 2.612 324 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 324 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 324 G C -2.848 171.879 174.900 -0.288 0.000 1.274 324 G CA -0.411 44.328 45.100 -0.602 0.000 0.849 324 G HN 1.008 nan 8.290 nan 0.000 0.595 325 P HA 0.204 nan 4.420 nan 0.000 0.264 325 P C 0.328 177.577 177.300 -0.086 0.000 1.193 325 P CA 0.192 63.236 63.100 -0.093 0.000 0.763 325 P CB 0.338 32.008 31.700 -0.051 0.000 0.810 326 M N 4.033 123.606 119.600 -0.045 0.000 3.436 326 M HA 0.186 4.666 4.480 0.000 0.000 0.240 326 M C -0.049 176.230 176.300 -0.035 0.000 1.469 326 M CA 0.406 55.690 55.300 -0.027 0.000 1.622 326 M CB -0.727 31.876 32.600 0.005 0.000 1.098 326 M HN 0.233 nan 8.290 nan 0.000 0.568 327 L N -0.737 120.428 121.223 -0.095 0.000 2.301 327 L HA 0.653 4.993 4.340 0.000 0.000 0.264 327 L C 1.108 177.904 176.870 -0.124 0.000 1.016 327 L CA -0.598 54.157 54.840 -0.142 0.000 0.821 327 L CB 1.716 43.545 42.059 -0.382 0.000 1.346 327 L HN 0.447 nan 8.230 nan 0.000 0.429 328 A N -0.282 122.536 122.820 -0.004 0.000 1.897 328 A HA -0.146 4.174 4.320 0.000 0.000 0.215 328 A C 1.942 179.575 177.584 0.081 0.000 1.181 328 A CA 1.363 53.442 52.037 0.070 0.000 0.620 328 A CB -0.764 18.316 19.000 0.134 0.000 0.821 328 A HN 0.919 nan 8.150 nan 0.000 0.443 329 H N -0.640 118.442 119.070 0.020 0.000 2.457 329 H HA -0.010 4.546 4.556 0.000 0.000 0.294 329 H C 1.640 176.981 175.328 0.021 0.000 1.064 329 H CA 1.363 57.419 56.048 0.013 0.000 1.330 329 H CB -0.365 29.403 29.762 0.009 0.000 1.395 329 H HN 0.418 nan 8.280 nan 0.000 0.541 330 K N 1.764 122.034 120.400 -0.217 0.000 2.103 330 K HA 0.041 4.361 4.320 0.000 0.000 0.204 330 K C 2.224 178.817 176.600 -0.010 0.000 1.052 330 K CA 1.078 57.315 56.287 -0.082 0.000 0.945 330 K CB -0.213 32.217 32.500 -0.116 0.000 0.722 330 K HN 0.295 nan 8.250 nan 0.000 0.443 331 A N 1.598 124.397 122.820 -0.035 0.000 1.898 331 A HA -0.132 4.188 4.320 0.000 0.000 0.216 331 A C 1.967 179.511 177.584 -0.067 0.000 1.181 331 A CA 1.416 53.433 52.037 -0.034 0.000 0.620 331 A CB -0.357 18.633 19.000 -0.017 0.000 0.819 331 A HN 0.478 nan 8.150 nan 0.000 0.442 332 E N -0.038 120.131 120.200 -0.051 0.000 2.051 332 E HA -0.215 4.135 4.350 0.000 0.000 0.192 332 E C 1.583 178.126 176.600 -0.094 0.000 0.991 332 E CA 1.395 57.742 56.400 -0.087 0.000 0.799 332 E CB -0.319 29.348 29.700 -0.055 0.000 0.748 332 E HN 0.559 nan 8.360 nan 0.000 0.449 333 D N 0.754 121.125 120.400 -0.049 0.000 2.123 333 D HA -0.144 4.496 4.640 0.000 0.000 0.196 333 D C 1.755 177.985 176.300 -0.117 0.000 0.992 333 D CA 1.060 55.032 54.000 -0.047 0.000 0.833 333 D CB -0.087 40.718 40.800 0.009 0.000 0.954 333 D HN 0.228 nan 8.370 nan 0.000 0.455 334 E N -0.131 119.971 120.200 -0.165 0.000 2.106 334 E HA -0.074 4.276 4.350 0.000 0.000 0.192 334 E C 2.232 178.515 176.600 -0.528 0.000 0.984 334 E CA 0.940 57.070 56.400 -0.451 0.000 0.806 334 E CB -0.199 29.233 29.700 -0.447 0.000 0.750 334 E HN 0.316 nan 8.360 nan 0.000 0.458 335 G N 1.373 109.984 108.800 -0.315 0.000 2.418 335 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 335 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 335 G C 1.606 176.370 174.900 -0.228 0.000 1.158 335 G CA 0.503 45.443 45.100 -0.266 0.000 0.771 335 G HN 0.103 nan 8.290 nan 0.000 0.545 336 I N 1.517 121.980 120.570 -0.179 0.000 2.202 336 I HA -0.118 4.052 4.170 0.000 0.000 0.242 336 I C 2.750 178.802 176.117 -0.108 0.000 1.091 336 I CA 1.171 62.399 61.300 -0.121 0.000 1.368 336 I CB -0.219 37.731 38.000 -0.084 0.000 1.058 336 I HN 0.314 nan 8.210 nan 0.000 0.410 337 I N -1.477 119.019 120.570 -0.123 0.000 2.439 337 I HA -0.241 3.929 4.170 0.000 0.000 0.251 337 I C 2.795 178.870 176.117 -0.070 0.000 1.139 337 I CA 1.134 62.398 61.300 -0.060 0.000 1.438 337 I CB -0.895 37.110 38.000 0.008 0.000 1.085 337 I HN 0.342 nan 8.210 nan 0.000 0.427 338 C N 2.160 121.332 119.300 -0.213 0.000 2.432 338 C HA -0.111 4.349 4.460 0.000 0.000 0.277 338 C C 2.930 177.812 174.990 -0.181 0.000 1.249 338 C CA 1.468 60.376 59.018 -0.182 0.000 1.725 338 C CB -1.076 26.447 27.740 -0.360 0.000 2.028 338 C HN 0.608 nan 8.230 nan 0.000 0.477 339 V N -0.852 118.953 119.914 -0.182 0.000 3.041 339 V HA -0.006 4.114 4.120 0.000 0.000 0.260 339 V C 2.120 178.232 176.094 0.030 0.000 1.105 339 V CA 2.062 64.284 62.300 -0.130 0.000 1.125 339 V CB -1.026 30.731 31.823 -0.111 0.000 0.730 339 V HN 0.625 nan 8.190 nan 0.000 0.479 340 E N 1.548 121.753 120.200 0.009 0.000 2.107 340 E HA -0.017 4.333 4.350 0.000 0.000 0.191 340 E C 2.297 178.931 176.600 0.056 0.000 0.982 340 E CA 1.148 57.572 56.400 0.040 0.000 0.809 340 E CB -0.444 29.266 29.700 0.016 0.000 0.756 340 E HN 0.714 nan 8.360 nan 0.000 0.459 341 G N 1.065 109.890 108.800 0.041 0.000 2.402 341 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 341 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 341 G C 1.545 176.498 174.900 0.088 0.000 1.162 341 G CA 0.490 45.630 45.100 0.067 0.000 0.777 341 G HN 0.099 nan 8.290 nan 0.000 0.539 342 M N 0.809 120.433 119.600 0.040 0.000 2.279 342 M HA 0.007 4.487 4.480 0.000 0.000 0.264 342 M C 2.579 179.043 176.300 0.273 0.000 1.062 342 M CA 1.207 56.541 55.300 0.055 0.000 1.099 342 M CB 0.008 32.472 32.600 -0.227 0.000 1.394 342 M HN 0.300 nan 8.290 nan 0.000 0.426 343 A N -0.633 122.355 122.820 0.281 0.000 2.278 343 A HA 0.440 4.760 4.320 0.000 0.000 0.212 343 A C 1.625 179.261 177.584 0.086 0.000 1.213 343 A CA 0.676 52.828 52.037 0.192 0.000 0.840 343 A CB -0.597 18.439 19.000 0.061 0.000 0.866 343 A HN 0.632 nan 8.150 nan 0.000 0.489 344 G N -1.761 107.095 108.800 0.094 0.000 2.217 344 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 344 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 344 G C 0.834 175.760 174.900 0.044 0.000 0.990 344 G CA 0.239 45.376 45.100 0.062 0.000 0.627 344 G HN 1.378 nan 8.290 nan 0.000 0.522 345 G N 0.235 109.059 108.800 0.040 0.000 2.616 345 G HA2 0.693 4.653 3.960 0.000 0.000 0.268 345 G HA3 0.693 4.653 3.960 0.000 0.000 0.268 345 G C 0.684 175.598 174.900 0.024 0.000 1.213 345 G CA 0.483 45.602 45.100 0.031 0.000 0.926 345 G HN 1.554 nan 8.290 nan 0.000 0.523 346 A N -1.214 121.621 122.820 0.026 0.000 2.483 346 A HA 0.468 4.788 4.320 0.000 0.000 0.238 346 A C -0.126 177.423 177.584 -0.057 0.000 1.070 346 A CA -0.024 52.009 52.037 -0.007 0.000 0.770 346 A CB 0.468 19.531 19.000 0.105 0.000 1.008 346 A HN 0.935 nan 8.150 nan 0.000 0.497 347 V N 5.205 124.978 119.914 -0.235 0.000 2.349 347 V HA 0.404 4.524 4.120 0.000 0.000 0.284 347 V C -0.634 175.219 176.094 -0.402 0.000 1.014 347 V CA -0.402 61.803 62.300 -0.158 0.000 0.826 347 V CB 0.701 32.528 31.823 0.006 0.000 1.009 347 V HN 0.942 nan 8.190 nan 0.000 0.431 348 H N 4.568 123.677 119.070 0.065 0.000 2.806 348 H HA 0.722 5.278 4.556 0.000 0.000 0.367 348 H C -0.966 174.358 175.328 -0.007 0.000 1.136 348 H CA -0.630 55.428 56.048 0.016 0.000 1.178 348 H CB 3.130 32.886 29.762 -0.010 0.000 1.718 348 H HN 0.632 nan 8.280 nan 0.000 0.540 349 I N 2.033 122.635 120.570 0.053 0.000 2.741 349 I HA 0.068 4.238 4.170 0.000 0.000 0.288 349 I C -1.702 174.227 176.117 -0.313 0.000 1.482 349 I CA -0.440 60.789 61.300 -0.119 0.000 1.050 349 I CB 2.248 40.163 38.000 -0.142 0.000 1.388 349 I HN 0.519 nan 8.210 nan 0.000 0.428 350 D N 5.714 125.965 120.400 -0.248 0.000 2.441 350 D HA 0.317 4.957 4.640 0.000 0.000 0.231 350 D C 0.077 176.276 176.300 -0.169 0.000 1.073 350 D CA -0.167 53.710 54.000 -0.205 0.000 0.850 350 D CB 0.815 41.574 40.800 -0.068 0.000 1.062 350 D HN 0.383 nan 8.370 nan 0.000 0.524 351 Y N 2.453 122.789 120.300 0.061 0.000 2.403 351 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 351 Y C 2.107 178.039 175.900 0.054 0.000 1.143 351 Y CA 0.768 58.900 58.100 0.054 0.000 1.257 351 Y CB -0.660 37.831 38.460 0.052 0.000 0.984 351 Y HN 0.472 nan 8.280 nan 0.000 0.550 352 N N -0.493 118.305 118.700 0.162 0.000 2.289 352 N HA -0.140 4.600 4.740 0.000 0.000 0.184 352 N C 0.907 176.478 175.510 0.100 0.000 1.016 352 N CA 1.383 54.508 53.050 0.125 0.000 0.872 352 N CB -0.323 38.218 38.487 0.089 0.000 0.973 352 N HN 0.237 nan 8.380 nan 0.000 0.433 353 C N -0.035 119.311 119.300 0.076 0.000 2.754 353 C HA 0.391 4.851 4.460 0.000 0.000 0.276 353 C C 0.282 175.313 174.990 0.069 0.000 1.264 353 C CA -0.745 58.308 59.018 0.059 0.000 1.700 353 C CB -0.999 26.762 27.740 0.036 0.000 1.885 353 C HN 0.062 nan 8.230 nan 0.000 0.607 354 V N 5.062 125.036 119.914 0.099 0.000 2.372 354 V HA 0.205 4.325 4.120 0.000 0.000 0.261 354 V C -1.586 174.555 176.094 0.078 0.000 1.055 354 V CA -0.932 61.438 62.300 0.117 0.000 0.930 354 V CB 0.425 32.329 31.823 0.134 0.000 1.031 354 V HN 0.336 nan 8.190 nan 0.000 0.479 355 P HA 0.239 nan 4.420 nan 0.000 0.272 355 P C -0.466 176.770 177.300 -0.106 0.000 1.240 355 P CA -0.229 62.823 63.100 -0.079 0.000 0.791 355 P CB 1.021 32.650 31.700 -0.119 0.000 0.978 356 S N -0.122 115.258 115.700 -0.534 0.000 2.521 356 S HA 0.538 5.008 4.470 0.000 0.000 0.295 356 S C -0.525 173.588 174.600 -0.811 0.000 1.098 356 S CA -0.567 57.198 58.200 -0.725 0.000 0.999 356 S CB 1.337 63.748 63.200 -1.315 0.000 1.034 356 S HN 0.247 nan 8.310 nan 0.000 0.483 357 V N 3.646 123.257 119.914 -0.504 0.000 2.789 357 V HA 0.560 4.680 4.120 0.000 0.000 0.311 357 V C -0.912 174.958 176.094 -0.373 0.000 1.073 357 V CA -0.657 61.330 62.300 -0.523 0.000 0.921 357 V CB 1.905 33.311 31.823 -0.694 0.000 1.009 357 V HN 0.818 nan 8.190 nan 0.000 0.426 358 I N 3.832 124.193 120.570 -0.349 0.000 2.382 358 I HA 0.333 4.503 4.170 0.000 0.000 0.285 358 I C -0.636 175.370 176.117 -0.184 0.000 1.007 358 I CA -0.449 60.780 61.300 -0.117 0.000 1.142 358 I CB 1.387 39.340 38.000 -0.079 0.000 1.289 358 I HN 0.624 nan 8.210 nan 0.000 0.453 359 Y N 4.109 124.413 120.300 0.008 0.000 2.581 359 Y HA 0.027 4.577 4.550 0.000 0.000 0.346 359 Y C 1.763 177.688 175.900 0.043 0.000 1.147 359 Y CA -0.488 57.612 58.100 0.000 0.000 1.353 359 Y CB -0.777 37.678 38.460 -0.007 0.000 1.187 359 Y HN 0.559 nan 8.280 nan 0.000 0.505 360 T N -2.965 111.707 114.554 0.197 0.000 2.889 360 T HA 0.179 4.529 4.350 0.000 0.000 0.340 360 T C -0.530 174.272 174.700 0.169 0.000 1.145 360 T CA -0.449 61.801 62.100 0.250 0.000 0.986 360 T CB 0.772 69.899 68.868 0.431 0.000 1.461 360 T HN 0.388 nan 8.240 nan 0.000 0.541 361 H N 1.058 120.194 119.070 0.110 0.000 3.172 361 H HA 0.414 4.970 4.556 0.000 0.000 0.322 361 H C -2.726 172.678 175.328 0.127 0.000 1.003 361 H CA -1.664 54.381 56.048 -0.004 0.000 1.466 361 H CB 1.321 30.939 29.762 -0.240 0.000 1.673 361 H HN 0.501 nan 8.280 nan 0.000 0.512 362 P HA -0.003 nan 4.420 nan 0.000 0.267 362 P C -0.262 176.998 177.300 -0.067 0.000 1.200 362 P CA -0.026 62.990 63.100 -0.139 0.000 0.772 362 P CB 1.466 33.168 31.700 0.003 0.000 0.855 363 E N 0.125 120.187 120.200 -0.230 0.000 2.371 363 E HA 0.330 4.680 4.350 0.000 0.000 0.257 363 E C -0.590 175.881 176.600 -0.215 0.000 1.134 363 E CA -0.615 55.660 56.400 -0.209 0.000 0.919 363 E CB 0.737 30.277 29.700 -0.265 0.000 1.025 363 E HN 0.190 nan 8.360 nan 0.000 0.438 364 V N 0.852 120.603 119.914 -0.272 0.000 2.686 364 V HA 0.757 4.877 4.120 0.000 0.000 0.306 364 V C -0.774 175.256 176.094 -0.106 0.000 1.065 364 V CA -0.724 61.451 62.300 -0.208 0.000 0.894 364 V CB 1.548 33.111 31.823 -0.433 0.000 1.004 364 V HN 0.755 nan 8.190 nan 0.000 0.424 365 A N 3.950 126.803 122.820 0.055 0.000 2.574 365 A HA 1.016 5.336 4.320 0.000 0.000 0.297 365 A C -1.770 175.941 177.584 0.212 0.000 1.062 365 A CA -0.614 51.388 52.037 -0.059 0.000 0.686 365 A CB 1.766 20.643 19.000 -0.206 0.000 1.285 365 A HN 1.705 nan 8.150 nan 0.000 0.403 366 W N -0.210 121.029 121.300 -0.101 0.000 3.066 366 W HA 0.737 5.397 4.660 0.000 0.000 0.330 366 W C -1.966 174.482 176.519 -0.119 0.000 1.253 366 W CA -1.060 56.191 57.345 -0.157 0.000 1.187 366 W CB 1.057 30.430 29.460 -0.145 0.000 1.434 366 W HN 1.071 nan 8.180 nan 0.000 0.572 367 V N 2.438 122.371 119.914 0.032 0.000 3.048 367 V HA 0.860 4.980 4.120 0.000 0.000 0.303 367 V C 0.275 176.400 176.094 0.051 0.000 1.214 367 V CA 0.403 62.717 62.300 0.023 0.000 0.984 367 V CB 1.359 33.172 31.823 -0.017 0.000 1.054 367 V HN 2.246 nan 8.190 nan 0.000 0.430 368 G N 4.955 113.813 108.800 0.096 0.000 2.527 368 G HA2 -0.088 3.872 3.960 0.000 0.000 0.227 368 G HA3 -0.088 3.872 3.960 0.000 0.000 0.227 368 G C -0.847 174.134 174.900 0.136 0.000 1.291 368 G CA -0.003 45.151 45.100 0.091 0.000 0.904 368 G HN 0.907 nan 8.290 nan 0.000 0.577 369 K N 0.765 121.233 120.400 0.113 0.000 2.110 369 K HA 0.635 4.955 4.320 0.000 0.000 0.263 369 K C 0.740 177.447 176.600 0.178 0.000 0.975 369 K CA 0.137 56.490 56.287 0.110 0.000 0.895 369 K CB 1.569 34.087 32.500 0.030 0.000 1.060 369 K HN 1.081 nan 8.250 nan 0.000 0.448 370 S N 0.191 115.929 115.700 0.064 0.000 2.672 370 S HA 0.192 4.662 4.470 0.000 0.000 0.276 370 S C 1.016 175.471 174.600 -0.242 0.000 1.207 370 S CA -0.582 57.533 58.200 -0.140 0.000 1.002 370 S CB 1.432 64.501 63.200 -0.219 0.000 0.998 370 S HN 0.556 nan 8.310 nan 0.000 0.542 371 E N 0.724 120.712 120.200 -0.354 0.000 2.085 371 E HA -0.206 4.144 4.350 0.000 0.000 0.194 371 E C 1.688 178.172 176.600 -0.194 0.000 0.994 371 E CA 1.729 57.925 56.400 -0.341 0.000 0.801 371 E CB -0.186 29.381 29.700 -0.221 0.000 0.743 371 E HN 0.740 nan 8.360 nan 0.000 0.453 372 E N 0.718 120.821 120.200 -0.162 0.000 2.118 372 E HA -0.204 4.146 4.350 0.000 0.000 0.195 372 E C 2.005 178.563 176.600 -0.070 0.000 0.992 372 E CA 1.149 57.489 56.400 -0.101 0.000 0.804 372 E CB -0.122 29.503 29.700 -0.125 0.000 0.741 372 E HN 0.309 nan 8.360 nan 0.000 0.458 373 Q N -0.160 119.591 119.800 -0.081 0.000 2.119 373 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 373 Q C 2.271 178.252 176.000 -0.031 0.000 0.972 373 Q CA 0.883 56.663 55.803 -0.039 0.000 0.847 373 Q CB -0.118 28.609 28.738 -0.019 0.000 0.903 373 Q HN 0.303 nan 8.270 nan 0.000 0.433 374 L N 0.673 121.848 121.223 -0.079 0.000 2.017 374 L HA -0.207 4.133 4.340 0.000 0.000 0.208 374 L C 2.325 179.230 176.870 0.057 0.000 1.073 374 L CA 1.310 56.123 54.840 -0.045 0.000 0.745 374 L CB -0.397 41.528 42.059 -0.223 0.000 0.894 374 L HN 0.148 nan 8.230 nan 0.000 0.432 375 K N 0.494 120.939 120.400 0.077 0.000 2.009 375 K HA -0.233 4.087 4.320 0.000 0.000 0.210 375 K C 1.975 178.607 176.600 0.053 0.000 1.049 375 K CA 2.089 58.437 56.287 0.101 0.000 0.929 375 K CB -0.201 32.351 32.500 0.086 0.000 0.714 375 K HN 0.461 nan 8.250 nan 0.000 0.440 376 E N 1.044 121.260 120.200 0.027 0.000 2.204 376 E HA -0.166 4.184 4.350 0.000 0.000 0.194 376 E C 1.261 177.877 176.600 0.026 0.000 0.989 376 E CA 1.212 57.625 56.400 0.021 0.000 0.824 376 E CB -0.126 29.581 29.700 0.011 0.000 0.756 376 E HN 0.326 nan 8.360 nan 0.000 0.477 377 E N 0.459 120.677 120.200 0.030 0.000 2.481 377 E HA 0.065 4.415 4.350 0.000 0.000 0.195 377 E C 0.459 177.083 176.600 0.040 0.000 1.047 377 E CA 0.226 56.645 56.400 0.032 0.000 0.867 377 E CB 0.048 29.767 29.700 0.032 0.000 0.858 377 E HN 0.451 nan 8.360 nan 0.000 0.513 378 G N 2.053 110.882 108.800 0.048 0.000 2.333 378 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 378 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 378 G C -0.071 174.866 174.900 0.062 0.000 1.059 378 G CA 0.071 45.201 45.100 0.050 0.000 1.050 378 G HN 0.186 nan 8.290 nan 0.000 0.508 379 I N -0.531 120.098 120.570 0.099 0.000 2.603 379 I HA 0.391 4.561 4.170 0.000 0.000 0.300 379 I C 0.292 176.516 176.117 0.178 0.000 1.017 379 I CA -0.835 60.539 61.300 0.123 0.000 1.098 379 I CB 1.982 40.058 38.000 0.126 0.000 1.279 379 I HN 0.144 nan 8.210 nan 0.000 0.437 380 E N 4.862 125.132 120.200 0.116 0.000 2.134 380 E HA 0.392 4.742 4.350 0.000 0.000 0.278 380 E C -1.630 175.036 176.600 0.110 0.000 0.959 380 E CA -0.402 56.021 56.400 0.037 0.000 0.783 380 E CB 1.587 31.280 29.700 -0.013 0.000 1.095 380 E HN 0.410 nan 8.360 nan 0.000 0.399 381 Y N 0.652 120.954 120.300 0.003 0.000 2.609 381 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 381 Y C -0.782 175.120 175.900 0.003 0.000 1.058 381 Y CA -1.467 56.637 58.100 0.007 0.000 1.055 381 Y CB 0.989 39.457 38.460 0.014 0.000 1.292 381 Y HN 0.236 nan 8.280 nan 0.000 0.476 382 K N 0.743 121.258 120.400 0.191 0.000 2.295 382 K HA 0.871 5.191 4.320 0.000 0.000 0.239 382 K C -1.739 174.982 176.600 0.202 0.000 0.991 382 K CA -1.081 55.266 56.287 0.100 0.000 0.845 382 K CB 2.486 35.014 32.500 0.047 0.000 1.197 382 K HN 0.533 nan 8.250 nan 0.000 0.441 383 V N 0.487 120.479 119.914 0.130 0.000 2.588 383 V HA 0.551 4.671 4.120 0.000 0.000 0.304 383 V C -0.263 175.881 176.094 0.084 0.000 1.042 383 V CA -0.718 61.662 62.300 0.132 0.000 0.877 383 V CB 1.810 33.716 31.823 0.140 0.000 0.996 383 V HN 0.979 nan 8.190 nan 0.000 0.425 384 G N 3.428 112.275 108.800 0.077 0.000 2.544 384 G HA2 0.716 4.676 3.960 0.000 0.000 0.313 384 G HA3 0.716 4.676 3.960 0.000 0.000 0.313 384 G C -0.993 173.951 174.900 0.075 0.000 1.316 384 G CA -0.583 44.558 45.100 0.068 0.000 0.944 384 G HN 0.597 nan 8.290 nan 0.000 0.489 385 K N 0.875 121.334 120.400 0.099 0.000 2.375 385 K HA 0.625 4.945 4.320 0.000 0.000 0.249 385 K C -1.973 174.712 176.600 0.143 0.000 0.942 385 K CA -0.789 55.551 56.287 0.089 0.000 0.806 385 K CB 2.808 35.344 32.500 0.061 0.000 1.227 385 K HN 0.391 nan 8.250 nan 0.000 0.430 386 F N 4.137 124.022 119.950 -0.108 0.000 2.607 386 F HA 0.324 4.851 4.527 0.000 0.000 0.322 386 F C -2.604 172.975 175.800 -0.369 0.000 1.176 386 F CA -1.867 56.017 58.000 -0.194 0.000 0.977 386 F CB 1.741 40.641 39.000 -0.167 0.000 1.242 386 F HN 0.306 nan 8.300 nan 0.000 0.465 387 P HA 0.165 nan 4.420 nan 0.000 0.284 387 P C 0.427 177.478 177.300 -0.415 0.000 1.253 387 P CA -0.062 62.663 63.100 -0.624 0.000 0.800 387 P CB 0.952 32.182 31.700 -0.783 0.000 0.961 388 F N 1.889 121.804 119.950 -0.058 0.000 2.365 388 F HA -0.068 4.459 4.527 0.000 0.000 0.300 388 F C 2.519 178.320 175.800 0.001 0.000 1.090 388 F CA 1.510 59.535 58.000 0.041 0.000 1.408 388 F CB -1.191 37.831 39.000 0.036 0.000 1.060 388 F HN 0.365 nan 8.300 nan 0.000 0.534 389 A N -0.536 122.316 122.820 0.053 0.000 2.216 389 A HA 0.206 4.526 4.320 0.000 0.000 0.214 389 A C 2.047 179.619 177.584 -0.020 0.000 1.160 389 A CA 1.298 53.341 52.037 0.011 0.000 0.725 389 A CB -0.847 18.123 19.000 -0.049 0.000 0.784 389 A HN 0.235 nan 8.150 nan 0.000 0.472 390 A N -0.746 122.028 122.820 -0.075 0.000 2.469 390 A HA 0.212 4.532 4.320 0.000 0.000 0.245 390 A C 0.615 178.399 177.584 0.333 0.000 1.221 390 A CA -0.291 51.755 52.037 0.015 0.000 0.946 390 A CB -0.134 18.654 19.000 -0.352 0.000 1.049 390 A HN 0.440 nan 8.150 nan 0.000 0.529 391 N N 0.412 119.325 118.700 0.354 0.000 2.434 391 N HA 0.140 4.880 4.740 0.000 0.000 0.272 391 N C 0.477 176.120 175.510 0.221 0.000 1.040 391 N CA 0.165 53.419 53.050 0.340 0.000 0.956 391 N CB 1.235 39.957 38.487 0.393 0.000 1.108 391 N HN 0.061 nan 8.380 nan 0.000 0.481 392 S N 3.366 119.176 115.700 0.183 0.000 2.370 392 S HA -0.190 4.280 4.470 0.000 0.000 0.226 392 S C 1.720 176.351 174.600 0.051 0.000 1.033 392 S CA 1.216 59.488 58.200 0.120 0.000 1.011 392 S CB -0.129 63.157 63.200 0.144 0.000 0.852 392 S HN 0.699 nan 8.310 nan 0.000 0.457 393 R N 1.912 122.423 120.500 0.019 0.000 2.073 393 R HA 0.030 4.370 4.340 0.000 0.000 0.234 393 R C 2.182 178.509 176.300 0.044 0.000 1.134 393 R CA 1.724 57.827 56.100 0.004 0.000 0.952 393 R CB -0.944 29.353 30.300 -0.004 0.000 0.850 393 R HN 0.284 nan 8.270 nan 0.000 0.433 394 A N 0.632 123.508 122.820 0.093 0.000 1.908 394 A HA -0.192 4.128 4.320 0.000 0.000 0.218 394 A C 2.098 179.729 177.584 0.079 0.000 1.181 394 A CA 1.949 54.036 52.037 0.082 0.000 0.627 394 A CB -0.603 18.498 19.000 0.169 0.000 0.818 394 A HN 0.333 nan 8.150 nan 0.000 0.445 395 K N -0.335 120.122 120.400 0.095 0.000 2.002 395 K HA -0.091 4.229 4.320 0.000 0.000 0.209 395 K C 1.986 178.621 176.600 0.058 0.000 1.048 395 K CA 2.323 58.658 56.287 0.079 0.000 0.930 395 K CB -1.020 31.533 32.500 0.089 0.000 0.714 395 K HN 0.430 nan 8.250 nan 0.000 0.438 396 T N 1.101 115.684 114.554 0.048 0.000 2.803 396 T HA -0.079 4.271 4.350 0.000 0.000 0.269 396 T C 1.298 176.015 174.700 0.028 0.000 1.052 396 T CA 1.496 63.616 62.100 0.032 0.000 1.136 396 T CB -0.298 68.581 68.868 0.019 0.000 0.864 396 T HN 0.227 nan 8.240 nan 0.000 0.467 397 N N 0.773 119.494 118.700 0.035 0.000 2.463 397 N HA 0.258 4.998 4.740 0.000 0.000 0.181 397 N C 1.025 176.566 175.510 0.052 0.000 1.078 397 N CA 0.685 53.759 53.050 0.040 0.000 0.902 397 N CB -0.144 38.370 38.487 0.044 0.000 0.970 397 N HN 0.430 nan 8.380 nan 0.000 0.451 398 A N 0.793 123.645 122.820 0.054 0.000 2.846 398 A HA -0.190 4.130 4.320 0.000 0.000 0.287 398 A C -0.173 177.458 177.584 0.078 0.000 1.469 398 A CA 0.966 53.039 52.037 0.060 0.000 0.757 398 A CB -1.956 17.074 19.000 0.050 0.000 1.033 398 A HN 0.279 nan 8.150 nan 0.000 0.516 399 D N 0.038 120.484 120.400 0.076 0.000 2.468 399 D HA 0.396 5.036 4.640 0.000 0.000 0.272 399 D C 0.984 177.309 176.300 0.042 0.000 1.221 399 D CA 0.537 54.590 54.000 0.088 0.000 0.860 399 D CB 0.134 40.999 40.800 0.108 0.000 1.190 399 D HN 0.569 nan 8.370 nan 0.000 0.509 400 T N -1.510 113.088 114.554 0.073 0.000 3.145 400 T HA 0.184 4.534 4.350 0.000 0.000 0.255 400 T C 0.519 175.295 174.700 0.126 0.000 1.039 400 T CA -0.536 61.626 62.100 0.102 0.000 0.928 400 T CB 0.205 69.132 68.868 0.100 0.000 1.029 400 T HN -0.027 nan 8.240 nan 0.000 0.554 401 D N 2.150 122.607 120.400 0.095 0.000 2.423 401 D HA 0.460 5.100 4.640 0.000 0.000 0.238 401 D C 1.252 177.667 176.300 0.192 0.000 1.142 401 D CA 1.682 55.752 54.000 0.117 0.000 0.884 401 D CB 0.628 41.488 40.800 0.101 0.000 1.199 401 D HN 0.595 nan 8.370 nan 0.000 0.438 402 G N 0.540 109.458 108.800 0.196 0.000 2.693 402 G HA2 -0.003 3.957 3.960 0.000 0.000 0.226 402 G HA3 -0.003 3.957 3.960 0.000 0.000 0.226 402 G C -0.297 174.756 174.900 0.255 0.000 1.354 402 G CA 0.238 45.490 45.100 0.254 0.000 0.873 402 G HN 0.790 nan 8.290 nan 0.000 0.562 403 M N -3.405 116.304 119.600 0.180 0.000 2.880 403 M HA 0.761 5.241 4.480 0.000 0.000 0.269 403 M C -1.203 175.044 176.300 -0.089 0.000 1.248 403 M CA -1.195 54.033 55.300 -0.120 0.000 0.821 403 M CB 1.848 34.388 32.600 -0.099 0.000 1.650 403 M HN 0.983 nan 8.290 nan 0.000 0.479 404 V N 1.575 121.385 119.914 -0.173 0.000 2.417 404 V HA 0.581 4.701 4.120 0.000 0.000 0.291 404 V C -0.800 175.322 176.094 0.045 0.000 1.024 404 V CA -0.438 61.855 62.300 -0.011 0.000 0.861 404 V CB 1.643 33.455 31.823 -0.017 0.000 0.985 404 V HN 0.787 nan 8.190 nan 0.000 0.436 405 K N 5.366 125.833 120.400 0.113 0.000 2.358 405 K HA 0.609 4.929 4.320 0.000 0.000 0.260 405 K C -1.310 175.390 176.600 0.166 0.000 0.956 405 K CA -0.610 55.746 56.287 0.115 0.000 0.834 405 K CB 1.138 33.694 32.500 0.093 0.000 1.102 405 K HN 0.465 nan 8.250 nan 0.000 0.431 406 I N 5.941 126.573 120.570 0.104 0.000 2.377 406 I HA 0.311 4.481 4.170 0.000 0.000 0.293 406 I C -0.456 175.717 176.117 0.095 0.000 0.987 406 I CA -0.833 60.518 61.300 0.084 0.000 1.185 406 I CB 1.336 39.328 38.000 -0.014 0.000 1.341 406 I HN 0.620 nan 8.210 nan 0.000 0.455 407 L N 5.692 126.973 121.223 0.098 0.000 2.298 407 L HA 0.659 4.999 4.340 0.000 0.000 0.284 407 L C 0.482 177.399 176.870 0.079 0.000 1.013 407 L CA -0.409 54.473 54.840 0.071 0.000 0.824 407 L CB 1.741 43.776 42.059 -0.040 0.000 1.221 407 L HN 0.685 nan 8.230 nan 0.000 0.418 408 G N 1.546 110.416 108.800 0.118 0.000 2.420 408 G HA2 0.346 4.306 3.960 0.000 0.000 0.331 408 G HA3 0.346 4.306 3.960 0.000 0.000 0.331 408 G C -1.095 173.884 174.900 0.132 0.000 1.168 408 G CA -0.384 44.775 45.100 0.099 0.000 0.936 408 G HN 0.387 nan 8.290 nan 0.000 0.479 409 Q N 0.718 120.577 119.800 0.100 0.000 2.311 409 Q HA 0.045 4.385 4.340 0.000 0.000 0.272 409 Q C 1.345 177.394 176.000 0.082 0.000 1.012 409 Q CA -0.221 55.643 55.803 0.101 0.000 0.891 409 Q CB 1.463 30.244 28.738 0.071 0.000 1.201 409 Q HN 0.611 nan 8.270 nan 0.000 0.391 410 K N 2.372 122.819 120.400 0.078 0.000 2.052 410 K HA -0.230 4.090 4.320 0.000 0.000 0.215 410 K C 1.747 178.362 176.600 0.024 0.000 1.053 410 K CA 2.669 58.978 56.287 0.036 0.000 0.934 410 K CB -0.186 32.319 32.500 0.008 0.000 0.717 410 K HN 0.684 nan 8.250 nan 0.000 0.450 411 S N -2.080 113.635 115.700 0.026 0.000 2.460 411 S HA -0.041 4.429 4.470 0.000 0.000 0.226 411 S C 1.853 176.468 174.600 0.024 0.000 1.057 411 S CA 0.765 58.976 58.200 0.019 0.000 0.948 411 S CB -0.529 62.680 63.200 0.015 0.000 0.822 411 S HN 0.432 nan 8.310 nan 0.000 0.512 412 T N -1.213 113.359 114.554 0.030 0.000 3.148 412 T HA 0.148 4.498 4.350 0.000 0.000 0.253 412 T C 0.607 175.329 174.700 0.035 0.000 1.134 412 T CA 0.771 62.889 62.100 0.031 0.000 1.051 412 T CB -0.682 68.205 68.868 0.031 0.000 0.959 412 T HN 0.342 nan 8.240 nan 0.000 0.525 413 D N 0.780 121.203 120.400 0.039 0.000 3.068 413 D HA -0.211 4.429 4.640 0.000 0.000 0.219 413 D C 0.061 176.387 176.300 0.044 0.000 1.175 413 D CA 0.788 54.813 54.000 0.041 0.000 0.942 413 D CB -1.072 39.750 40.800 0.037 0.000 1.127 413 D HN 0.581 nan 8.370 nan 0.000 0.404 414 R N -0.205 120.323 120.500 0.047 0.000 2.491 414 R HA 0.327 4.667 4.340 0.000 0.000 0.283 414 R C 0.021 176.353 176.300 0.055 0.000 1.072 414 R CA -0.542 55.588 56.100 0.050 0.000 1.048 414 R CB 1.036 31.364 30.300 0.047 0.000 0.983 414 R HN -0.041 nan 8.270 nan 0.000 0.450 415 V N 5.898 125.846 119.914 0.056 0.000 2.529 415 V HA -0.043 4.077 4.120 0.000 0.000 0.292 415 V C 1.351 177.483 176.094 0.063 0.000 1.028 415 V CA 0.592 62.928 62.300 0.060 0.000 1.074 415 V CB 0.706 32.571 31.823 0.070 0.000 0.958 415 V HN 0.730 nan 8.190 nan 0.000 0.481 416 L N 3.855 125.113 121.223 0.059 0.000 2.642 416 L HA 0.526 4.866 4.340 0.000 0.000 0.233 416 L C 0.976 177.878 176.870 0.054 0.000 1.077 416 L CA 0.560 55.430 54.840 0.050 0.000 0.879 416 L CB 0.359 42.437 42.059 0.032 0.000 1.151 416 L HN 0.778 nan 8.230 nan 0.000 0.495 417 G N -0.007 108.832 108.800 0.064 0.000 2.742 417 G HA2 0.691 4.651 3.960 0.000 0.000 0.296 417 G HA3 0.691 4.651 3.960 0.000 0.000 0.296 417 G C -1.966 172.944 174.900 0.016 0.000 1.436 417 G CA -0.073 45.059 45.100 0.052 0.000 0.928 417 G HN -0.019 nan 8.290 nan 0.000 0.520 418 A N 1.752 124.461 122.820 -0.186 0.000 2.353 418 A HA 0.823 5.143 4.320 0.000 0.000 0.299 418 A C -1.058 176.310 177.584 -0.360 0.000 1.089 418 A CA -0.708 51.293 52.037 -0.060 0.000 0.736 418 A CB 1.093 20.177 19.000 0.141 0.000 1.195 418 A HN 0.752 nan 8.150 nan 0.000 0.447 419 H N 2.641 121.808 119.070 0.162 0.000 2.823 419 H HA 0.468 5.024 4.556 0.000 0.000 0.332 419 H C -1.295 174.116 175.328 0.139 0.000 0.980 419 H CA -0.271 55.869 56.048 0.154 0.000 1.286 419 H CB 1.610 31.392 29.762 0.034 0.000 1.541 419 H HN 0.547 nan 8.280 nan 0.000 0.521 420 I N 4.028 124.738 120.570 0.232 0.000 2.406 420 I HA 0.152 4.322 4.170 0.000 0.000 0.290 420 I C -0.712 175.511 176.117 0.176 0.000 0.999 420 I CA -0.792 60.633 61.300 0.209 0.000 1.124 420 I CB 2.121 40.231 38.000 0.183 0.000 1.289 420 I HN 0.202 nan 8.210 nan 0.000 0.441 421 L N 6.820 128.172 121.223 0.215 0.000 2.342 421 L HA 0.974 5.314 4.340 0.000 0.000 0.276 421 L C -0.031 176.993 176.870 0.257 0.000 0.997 421 L CA 0.391 55.323 54.840 0.154 0.000 0.838 421 L CB 0.896 43.035 42.059 0.134 0.000 1.224 421 L HN 0.838 nan 8.230 nan 0.000 0.416 422 G N 4.468 113.302 108.800 0.057 0.000 2.325 422 G HA2 0.076 4.036 3.960 0.000 0.000 0.285 422 G HA3 0.076 4.036 3.960 0.000 0.000 0.285 422 G C -3.289 171.341 174.900 -0.450 0.000 1.303 422 G CA -0.550 44.461 45.100 -0.148 0.000 0.970 422 G HN 0.520 nan 8.290 nan 0.000 0.490 423 P HA 0.333 nan 4.420 nan 0.000 0.268 423 P C 1.062 178.064 177.300 -0.496 0.000 1.204 423 P CA 1.904 64.637 63.100 -0.612 0.000 0.768 423 P CB 0.773 32.141 31.700 -0.554 0.000 0.842 424 G N 2.921 111.545 108.800 -0.294 0.000 2.166 424 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 424 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 424 G C 1.124 175.940 174.900 -0.140 0.000 0.986 424 G CA 0.545 45.540 45.100 -0.174 0.000 0.683 424 G HN 0.712 nan 8.290 nan 0.000 0.527 425 A N 0.095 122.818 122.820 -0.162 0.000 1.892 425 A HA 0.183 4.503 4.320 0.000 0.000 0.218 425 A C 2.903 180.387 177.584 -0.166 0.000 1.188 425 A CA 2.425 54.398 52.037 -0.106 0.000 0.631 425 A CB -1.138 17.800 19.000 -0.104 0.000 0.822 425 A HN 1.670 nan 8.150 nan 0.000 0.447 426 G N -0.657 107.996 108.800 -0.244 0.000 2.469 426 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 426 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 426 G C 1.411 176.199 174.900 -0.188 0.000 1.150 426 G CA 1.159 46.078 45.100 -0.302 0.000 0.763 426 G HN 0.508 nan 8.290 nan 0.000 0.561 427 E N -0.308 119.815 120.200 -0.127 0.000 2.158 427 E HA 0.056 4.406 4.350 0.000 0.000 0.191 427 E C 2.359 178.886 176.600 -0.121 0.000 0.982 427 E CA 0.230 56.572 56.400 -0.098 0.000 0.823 427 E CB -0.317 29.347 29.700 -0.061 0.000 0.766 427 E HN 0.486 nan 8.360 nan 0.000 0.468 428 M N 0.538 120.061 119.600 -0.128 0.000 2.229 428 M HA -0.099 4.381 4.480 0.000 0.000 0.264 428 M C 2.192 178.334 176.300 -0.263 0.000 1.063 428 M CA 0.776 55.973 55.300 -0.173 0.000 1.114 428 M CB 0.062 32.603 32.600 -0.099 0.000 1.387 428 M HN -0.041 nan 8.290 nan 0.000 0.420 429 V N 1.450 121.241 119.914 -0.205 0.000 2.720 429 V HA -0.269 3.851 4.120 0.000 0.000 0.256 429 V C 1.724 177.701 176.094 -0.195 0.000 1.082 429 V CA 1.859 64.038 62.300 -0.201 0.000 1.101 429 V CB -0.774 30.941 31.823 -0.179 0.000 0.693 429 V HN 0.562 nan 8.190 nan 0.000 0.479 430 N N -0.103 118.490 118.700 -0.180 0.000 2.244 430 N HA -0.171 4.569 4.740 0.000 0.000 0.183 430 N C 1.806 177.232 175.510 -0.140 0.000 1.016 430 N CA 1.511 54.478 53.050 -0.138 0.000 0.866 430 N CB -0.131 38.287 38.487 -0.116 0.000 0.980 430 N HN 0.678 nan 8.380 nan 0.000 0.430 431 E N 1.175 121.247 120.200 -0.213 0.000 2.047 431 E HA -0.081 4.269 4.350 0.000 0.000 0.191 431 E C 1.861 178.335 176.600 -0.210 0.000 0.987 431 E CA 0.821 57.091 56.400 -0.216 0.000 0.799 431 E CB 0.054 29.565 29.700 -0.316 0.000 0.752 431 E HN 0.261 nan 8.360 nan 0.000 0.449 432 A N 1.364 123.959 122.820 -0.375 0.000 1.908 432 A HA -0.145 4.175 4.320 0.000 0.000 0.218 432 A C 2.398 179.984 177.584 0.004 0.000 1.181 432 A CA 1.932 53.892 52.037 -0.130 0.000 0.627 432 A CB -0.773 18.145 19.000 -0.136 0.000 0.818 432 A HN 0.402 nan 8.150 nan 0.000 0.445 433 A N -0.627 122.166 122.820 -0.044 0.000 1.933 433 A HA -0.050 4.270 4.320 0.000 0.000 0.218 433 A C 2.127 179.732 177.584 0.035 0.000 1.175 433 A CA 1.768 53.804 52.037 -0.000 0.000 0.628 433 A CB -0.560 18.428 19.000 -0.021 0.000 0.814 433 A HN 0.737 nan 8.150 nan 0.000 0.444 434 L N -0.378 120.859 121.223 0.024 0.000 2.093 434 L HA 0.016 4.356 4.340 0.000 0.000 0.208 434 L C 2.628 179.566 176.870 0.114 0.000 1.085 434 L CA 2.038 56.914 54.840 0.060 0.000 0.755 434 L CB -0.816 41.252 42.059 0.014 0.000 0.904 434 L HN 0.326 nan 8.230 nan 0.000 0.435 435 A N -0.331 122.558 122.820 0.114 0.000 1.883 435 A HA -0.210 4.110 4.320 0.000 0.000 0.217 435 A C 2.300 179.979 177.584 0.159 0.000 1.186 435 A CA 2.184 54.318 52.037 0.161 0.000 0.624 435 A CB -1.009 18.131 19.000 0.233 0.000 0.822 435 A HN 0.496 nan 8.150 nan 0.000 0.444 436 L N -0.945 120.355 121.223 0.127 0.000 2.141 436 L HA -0.175 4.165 4.340 0.000 0.000 0.209 436 L C 2.628 179.549 176.870 0.084 0.000 1.094 436 L CA 1.607 56.506 54.840 0.098 0.000 0.763 436 L CB -0.303 41.802 42.059 0.077 0.000 0.908 436 L HN 0.538 nan 8.230 nan 0.000 0.437 437 E N -0.384 119.875 120.200 0.099 0.000 2.150 437 E HA -0.238 4.112 4.350 0.000 0.000 0.193 437 E C 1.830 178.456 176.600 0.045 0.000 0.985 437 E CA 1.485 57.926 56.400 0.068 0.000 0.814 437 E CB -0.207 29.548 29.700 0.092 0.000 0.752 437 E HN 0.428 nan 8.360 nan 0.000 0.466 438 Y N -0.402 119.907 120.300 0.014 0.000 2.544 438 Y HA 0.217 4.767 4.550 0.000 0.000 0.286 438 Y C 1.340 177.249 175.900 0.015 0.000 1.141 438 Y CA 1.038 59.145 58.100 0.013 0.000 1.299 438 Y CB 0.570 39.041 38.460 0.019 0.000 1.030 438 Y HN 0.217 nan 8.280 nan 0.000 0.543 439 G N 0.346 109.210 108.800 0.106 0.000 2.212 439 G HA2 -0.162 3.798 3.960 0.000 0.000 0.255 439 G HA3 -0.162 3.798 3.960 0.000 0.000 0.255 439 G C 0.306 175.265 174.900 0.099 0.000 1.062 439 G CA -0.058 45.083 45.100 0.070 0.000 0.815 439 G HN 0.624 nan 8.290 nan 0.000 0.497 440 A N -0.194 122.704 122.820 0.131 0.000 2.448 440 A HA 0.710 5.030 4.320 0.000 0.000 0.239 440 A C 1.124 178.756 177.584 0.079 0.000 1.080 440 A CA 1.034 53.140 52.037 0.115 0.000 0.779 440 A CB 0.342 19.418 19.000 0.126 0.000 1.026 440 A HN 2.127 nan 8.150 nan 0.000 0.499 441 S N -0.410 115.328 115.700 0.063 0.000 2.681 441 S HA 0.338 4.808 4.470 0.000 0.000 0.299 441 S C 0.880 175.496 174.600 0.026 0.000 1.113 441 S CA -0.175 58.052 58.200 0.045 0.000 1.013 441 S CB 0.884 64.109 63.200 0.041 0.000 1.076 441 S HN 0.729 nan 8.310 nan 0.000 0.534 442 C N 0.586 119.894 119.300 0.013 0.000 2.435 442 C HA 0.018 4.478 4.460 0.000 0.000 0.279 442 C C 2.646 177.623 174.990 -0.022 0.000 1.321 442 C CA 0.780 59.785 59.018 -0.023 0.000 1.752 442 C CB -1.490 26.243 27.740 -0.011 0.000 1.959 442 C HN 1.051 nan 8.230 nan 0.000 0.500 443 E N 1.074 121.279 120.200 0.008 0.000 2.047 443 E HA -0.206 4.144 4.350 0.000 0.000 0.191 443 E C 1.517 178.121 176.600 0.008 0.000 0.987 443 E CA 1.220 57.627 56.400 0.012 0.000 0.799 443 E CB -0.114 29.603 29.700 0.028 0.000 0.752 443 E HN 0.533 nan 8.360 nan 0.000 0.449 444 D N 0.486 120.897 120.400 0.019 0.000 2.133 444 D HA -0.189 4.451 4.640 0.000 0.000 0.195 444 D C 2.000 178.318 176.300 0.030 0.000 0.997 444 D CA 1.044 55.060 54.000 0.027 0.000 0.840 444 D CB -0.217 40.608 40.800 0.043 0.000 0.947 444 D HN 0.301 nan 8.370 nan 0.000 0.452 445 I N 0.959 121.541 120.570 0.021 0.000 2.252 445 I HA -0.215 3.955 4.170 0.000 0.000 0.245 445 I C 2.475 178.602 176.117 0.017 0.000 1.102 445 I CA 0.940 62.261 61.300 0.034 0.000 1.385 445 I CB -0.223 37.736 38.000 -0.068 0.000 1.064 445 I HN -0.087 nan 8.210 nan 0.000 0.414 446 A N 0.563 123.354 122.820 -0.047 0.000 2.024 446 A HA -0.208 4.112 4.320 0.000 0.000 0.220 446 A C 2.266 179.840 177.584 -0.017 0.000 1.164 446 A CA 1.630 53.629 52.037 -0.063 0.000 0.643 446 A CB -0.457 18.502 19.000 -0.069 0.000 0.806 446 A HN 0.259 nan 8.150 nan 0.000 0.451 447 R N -1.056 119.446 120.500 0.004 0.000 2.240 447 R HA 0.157 4.497 4.340 0.000 0.000 0.203 447 R C 0.225 176.544 176.300 0.032 0.000 1.011 447 R CA 0.108 56.212 56.100 0.007 0.000 1.007 447 R CB -0.279 30.020 30.300 -0.001 0.000 0.911 447 R HN 0.286 nan 8.270 nan 0.000 0.468 448 V N 0.779 120.735 119.914 0.069 0.000 2.529 448 V HA -0.070 4.050 4.120 0.000 0.000 0.292 448 V C 0.396 176.546 176.094 0.094 0.000 1.028 448 V CA -0.616 61.717 62.300 0.056 0.000 1.074 448 V CB 0.808 32.659 31.823 0.046 0.000 0.958 448 V HN 0.312 nan 8.190 nan 0.000 0.481 449 C N 7.225 126.531 119.300 0.011 0.000 2.657 449 C HA 0.244 4.704 4.460 0.000 0.000 0.404 449 C C 0.451 175.427 174.990 -0.024 0.000 1.369 449 C CA -0.240 58.793 59.018 0.026 0.000 1.665 449 C CB -1.694 26.043 27.740 -0.004 0.000 2.453 449 C HN 0.898 nan 8.230 nan 0.000 0.599 450 H N 2.897 121.978 119.070 0.017 0.000 2.479 450 H HA 0.567 5.123 4.556 0.000 0.000 0.335 450 H C 0.483 175.837 175.328 0.043 0.000 1.142 450 H CA 0.442 56.510 56.048 0.032 0.000 1.234 450 H CB 1.303 31.090 29.762 0.042 0.000 1.503 450 H HN 0.862 nan 8.280 nan 0.000 0.510 451 A N 1.672 124.571 122.820 0.131 0.000 2.407 451 A HA 0.248 4.568 4.320 0.000 0.000 0.248 451 A C -0.630 177.039 177.584 0.143 0.000 1.082 451 A CA 0.052 52.151 52.037 0.104 0.000 0.785 451 A CB -0.143 18.889 19.000 0.052 0.000 1.020 451 A HN 0.862 nan 8.150 nan 0.000 0.489 452 H N 1.928 121.024 119.070 0.044 0.000 2.547 452 H HA 0.624 5.180 4.556 0.000 0.000 0.342 452 H C -2.434 172.915 175.328 0.034 0.000 1.048 452 H CA -1.416 54.655 56.048 0.039 0.000 1.204 452 H CB 1.336 31.117 29.762 0.031 0.000 1.493 452 H HN 0.585 nan 8.280 nan 0.000 0.511 453 P HA 0.315 nan 4.420 nan 0.000 0.300 453 P C -1.367 175.820 177.300 -0.187 0.000 1.326 453 P CA -0.649 62.077 63.100 -0.624 0.000 0.844 453 P CB 1.849 33.137 31.700 -0.687 0.000 0.992 454 T N -1.117 113.393 114.554 -0.073 0.000 2.916 454 T HA 0.320 4.670 4.350 0.000 0.000 0.305 454 T C 1.166 175.909 174.700 0.072 0.000 1.119 454 T CA -0.906 61.203 62.100 0.016 0.000 1.008 454 T CB 0.906 69.808 68.868 0.057 0.000 1.129 454 T HN 0.136 nan 8.240 nan 0.000 0.480 455 L N 1.731 123.010 121.223 0.094 0.000 2.189 455 L HA -0.111 4.229 4.340 0.000 0.000 0.214 455 L C 3.006 180.010 176.870 0.223 0.000 1.097 455 L CA 1.719 56.677 54.840 0.195 0.000 0.764 455 L CB -0.730 41.405 42.059 0.126 0.000 0.900 455 L HN 0.961 nan 8.230 nan 0.000 0.436 456 S N -0.723 115.073 115.700 0.159 0.000 2.469 456 S HA -0.193 4.277 4.470 0.000 0.000 0.238 456 S C 1.594 176.219 174.600 0.042 0.000 0.998 456 S CA 1.000 59.307 58.200 0.177 0.000 0.957 456 S CB -0.333 63.037 63.200 0.284 0.000 0.764 456 S HN 0.517 nan 8.310 nan 0.000 0.514 457 E N 1.334 121.535 120.200 0.002 0.000 2.265 457 E HA -0.032 4.318 4.350 0.000 0.000 0.196 457 E C 2.297 178.704 176.600 -0.322 0.000 0.996 457 E CA 0.870 57.178 56.400 -0.154 0.000 0.832 457 E CB -0.357 29.319 29.700 -0.040 0.000 0.756 457 E HN 0.782 nan 8.360 nan 0.000 0.491 458 A N 0.892 123.588 122.820 -0.206 0.000 1.898 458 A HA -0.164 4.156 4.320 0.000 0.000 0.216 458 A C 1.909 179.339 177.584 -0.256 0.000 1.181 458 A CA 0.832 52.657 52.037 -0.354 0.000 0.620 458 A CB -0.582 18.260 19.000 -0.263 0.000 0.819 458 A HN 0.346 nan 8.150 nan 0.000 0.442 459 F N 0.694 120.504 119.950 -0.234 0.000 2.186 459 F HA -0.105 4.422 4.527 0.000 0.000 0.299 459 F C 2.281 177.937 175.800 -0.240 0.000 1.090 459 F CA 1.801 59.698 58.000 -0.171 0.000 1.307 459 F CB -0.188 38.762 39.000 -0.084 0.000 1.019 459 F HN 0.224 nan 8.300 nan 0.000 0.489 460 R N 0.286 120.513 120.500 -0.455 0.000 2.090 460 R HA -0.109 4.231 4.340 0.000 0.000 0.228 460 R C 2.073 178.126 176.300 -0.412 0.000 1.110 460 R CA 1.534 57.304 56.100 -0.549 0.000 0.973 460 R CB -0.325 29.546 30.300 -0.715 0.000 0.869 460 R HN 0.274 nan 8.270 nan 0.000 0.440 461 E N 0.283 120.210 120.200 -0.454 0.000 2.107 461 E HA -0.120 4.230 4.350 0.000 0.000 0.191 461 E C 1.840 178.334 176.600 -0.178 0.000 0.982 461 E CA 1.104 57.260 56.400 -0.407 0.000 0.809 461 E CB -0.028 29.085 29.700 -0.979 0.000 0.756 461 E HN 0.451 nan 8.360 nan 0.000 0.459 462 A N 1.713 124.430 122.820 -0.173 0.000 1.969 462 A HA -0.140 4.180 4.320 0.000 0.000 0.218 462 A C 1.923 179.444 177.584 -0.104 0.000 1.169 462 A CA 1.004 53.016 52.037 -0.042 0.000 0.635 462 A CB -0.293 18.684 19.000 -0.038 0.000 0.810 462 A HN 0.127 nan 8.150 nan 0.000 0.445 463 N N -0.357 118.197 118.700 -0.243 0.000 2.216 463 N HA -0.096 4.644 4.740 0.000 0.000 0.183 463 N C 1.675 177.126 175.510 -0.099 0.000 1.017 463 N CA 1.367 54.285 53.050 -0.220 0.000 0.861 463 N CB -0.242 38.021 38.487 -0.374 0.000 0.986 463 N HN 0.445 nan 8.380 nan 0.000 0.428 464 L N 1.443 122.611 121.223 -0.093 0.000 2.056 464 L HA 0.018 4.358 4.340 0.000 0.000 0.207 464 L C 2.148 179.064 176.870 0.077 0.000 1.078 464 L CA 1.480 56.312 54.840 -0.014 0.000 0.749 464 L CB -0.765 41.265 42.059 -0.048 0.000 0.901 464 L HN 0.042 nan 8.230 nan 0.000 0.433 465 A N -0.417 122.449 122.820 0.075 0.000 1.933 465 A HA -0.042 4.278 4.320 0.000 0.000 0.218 465 A C 2.385 180.019 177.584 0.084 0.000 1.175 465 A CA 1.567 53.675 52.037 0.119 0.000 0.628 465 A CB -1.054 18.032 19.000 0.143 0.000 0.814 465 A HN 0.572 nan 8.150 nan 0.000 0.444 466 A N -1.434 121.417 122.820 0.053 0.000 2.067 466 A HA 0.110 4.430 4.320 0.000 0.000 0.217 466 A C 2.268 179.880 177.584 0.047 0.000 1.156 466 A CA 1.784 53.848 52.037 0.045 0.000 0.683 466 A CB -0.421 18.598 19.000 0.032 0.000 0.808 466 A HN 0.484 nan 8.150 nan 0.000 0.455 467 S N -1.801 113.937 115.700 0.063 0.000 2.357 467 S HA 0.071 4.541 4.470 0.000 0.000 0.209 467 S C 1.603 176.278 174.600 0.124 0.000 1.023 467 S CA 0.753 59.001 58.200 0.080 0.000 0.933 467 S CB -0.450 62.794 63.200 0.074 0.000 0.897 467 S HN 0.508 nan 8.310 nan 0.000 0.529 468 F N 1.573 121.519 119.950 -0.007 0.000 2.234 468 F HA 0.214 4.741 4.527 0.000 0.000 0.299 468 F C 1.654 177.453 175.800 -0.002 0.000 1.087 468 F CA 1.712 59.710 58.000 -0.004 0.000 1.340 468 F CB -0.130 38.867 39.000 -0.005 0.000 1.031 468 F HN 0.486 nan 8.300 nan 0.000 0.500 469 G N 0.120 108.932 108.800 0.020 0.000 2.391 469 G HA2 -0.179 3.781 3.960 0.000 0.000 0.204 469 G HA3 -0.179 3.781 3.960 0.000 0.000 0.204 469 G C 0.421 175.332 174.900 0.019 0.000 1.012 469 G CA 0.020 45.075 45.100 -0.075 0.000 0.651 469 G HN 0.408 nan 8.290 nan 0.000 0.494 470 K N 0.333 120.825 120.400 0.153 0.000 2.395 470 K HA 0.750 5.070 4.320 0.000 0.000 0.245 470 K C -0.048 176.714 176.600 0.270 0.000 1.017 470 K CA -0.136 56.273 56.287 0.203 0.000 0.852 470 K CB 2.162 34.797 32.500 0.226 0.000 1.311 470 K HN 0.466 nan 8.250 nan 0.000 0.452 471 S N -0.430 115.404 115.700 0.223 0.000 2.751 471 S HA 0.438 4.908 4.470 0.000 0.000 0.310 471 S C 0.816 175.523 174.600 0.178 0.000 1.128 471 S CA -0.830 57.493 58.200 0.206 0.000 0.931 471 S CB 0.656 64.053 63.200 0.328 0.000 1.177 471 S HN 0.440 nan 8.310 nan 0.000 0.530 472 I N 0.964 121.614 120.570 0.132 0.000 2.296 472 I HA 0.035 4.205 4.170 0.000 0.000 0.242 472 I C 1.226 177.453 176.117 0.183 0.000 1.087 472 I CA 0.838 62.200 61.300 0.104 0.000 1.393 472 I CB -1.302 36.713 38.000 0.025 0.000 1.093 472 I HN 0.651 nan 8.210 nan 0.000 0.421 473 N N 0.158 119.041 118.700 0.306 0.000 2.362 473 N HA 0.097 4.837 4.740 0.000 0.000 0.211 473 N C -0.365 175.437 175.510 0.486 0.000 1.170 473 N CA 0.205 53.488 53.050 0.389 0.000 0.828 473 N CB 0.517 39.252 38.487 0.413 0.000 1.034 473 N HN 0.166 nan 8.380 nan 0.000 0.475 474 F N 0.000 120.061 119.950 0.184 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 474 F CB 0.000 38.786 39.000 -0.357 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574