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 2rl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVYGQS RLSGSVNISG AKNAALPILF AAILATEPVK LTNVPELKDI DATA SEQUENCE ETTLKILRQL GVVVDRDATG AVLLDASNIN HFTAPYELVK TMRASIWALA DATA SEQUENCE PLVARFHQGQ VSLPGGCSIG ARPVDLHISG LEKLGADIVL EEGYVKAQVS DATA SEQUENCE DRLVGTRIVI EKVSVGATLS IMMAATLAKG TTVIENAARE PEIVDTADFL DATA SEQUENCE NKMGAKITGA GSAHITIEGV ERLTGCEHSV VPDRIETGTF LIAAAISGGC DATA SEQUENCE VVCQNTKADT LDAVIDKLRE AGAQVDVTEN SITLDMLGNR PKAVNIRTAP DATA SEQUENCE HPGFPTDMQA QFTLLNMVAE GTSIITETIF ENRFMHIPEL IRMGGKAEIE DATA SEQUENCE GNTAVCHGVE QLSGTEVIAT DLRASISLVL AGCIATGETI VDRIYHIDRG DATA SEQUENCE YEHIEDKLRG LGAKIERFSG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 D N 4.517 124.810 120.400 -0.178 0.000 2.414 2 D HA 0.469 5.121 4.640 0.021 0.000 0.242 2 D C -0.422 175.632 176.300 -0.411 0.000 1.129 2 D CA 0.517 54.345 54.000 -0.287 0.000 0.885 2 D CB 0.836 41.500 40.800 -0.226 0.000 1.198 2 D HN 0.538 nan 8.370 nan 0.000 0.437 3 K N 0.645 120.669 120.400 -0.626 0.000 2.480 3 K HA 0.502 4.834 4.320 0.021 0.000 0.258 3 K C -1.007 175.357 176.600 -0.394 0.000 0.990 3 K CA -0.853 55.072 56.287 -0.603 0.000 0.857 3 K CB 1.602 33.651 32.500 -0.753 0.000 1.384 3 K HN 0.134 nan 8.250 nan 0.000 0.446 4 F N 1.180 121.104 119.950 -0.043 0.000 2.469 4 F HA 0.439 4.978 4.527 0.020 0.000 0.332 4 F C 0.190 176.143 175.800 0.255 0.000 1.103 4 F CA -0.953 57.116 58.000 0.115 0.000 0.979 4 F CB 1.628 40.656 39.000 0.047 0.000 1.137 4 F HN 0.255 nan 8.300 nan 0.000 0.463 5 R N 2.935 123.719 120.500 0.473 0.000 2.310 5 R HA 0.671 5.024 4.340 0.021 0.000 0.324 5 R C -1.900 174.354 176.300 -0.078 0.000 0.955 5 R CA -0.411 55.763 56.100 0.122 0.000 0.830 5 R CB 1.478 31.726 30.300 -0.087 0.000 1.154 5 R HN 0.592 nan 8.270 nan 0.000 0.458 6 V N 5.831 125.636 119.914 -0.182 0.000 2.555 6 V HA 0.504 4.637 4.120 0.021 0.000 0.302 6 V C -1.469 174.434 176.094 -0.318 0.000 1.038 6 V CA -0.583 61.614 62.300 -0.173 0.000 0.887 6 V CB 1.579 33.358 31.823 -0.073 0.000 0.991 6 V HN 0.713 nan 8.190 nan 0.000 0.434 7 Y N 3.314 123.616 120.300 0.003 0.000 2.453 7 Y HA 0.683 5.246 4.550 0.021 0.000 0.326 7 Y C 1.219 177.118 175.900 -0.002 0.000 1.186 7 Y CA 0.351 58.451 58.100 -0.001 0.000 1.200 7 Y CB 1.360 39.815 38.460 -0.008 0.000 1.247 7 Y HN 0.914 nan 8.280 nan 0.000 0.482 8 G N 1.423 110.357 108.800 0.224 0.000 3.121 8 G HA2 -0.180 3.792 3.960 0.021 0.000 0.225 8 G HA3 -0.180 3.792 3.960 0.021 0.000 0.225 8 G C -0.482 174.462 174.900 0.074 0.000 1.199 8 G CA -0.517 44.654 45.100 0.117 0.000 0.855 8 G HN 0.714 nan 8.290 nan 0.000 0.557 9 Q N -0.206 119.622 119.800 0.047 0.000 3.252 9 Q HA 0.041 4.393 4.340 0.021 0.000 0.402 9 Q C -0.020 175.996 176.000 0.027 0.000 1.131 9 Q CA 1.128 56.949 55.803 0.030 0.000 1.152 9 Q CB -0.180 28.572 28.738 0.023 0.000 1.184 9 Q HN 0.450 nan 8.270 nan 0.000 0.516 10 S N 1.535 117.247 115.700 0.020 0.000 2.537 10 S HA 0.481 4.963 4.470 0.021 0.000 0.270 10 S C -1.075 173.531 174.600 0.009 0.000 1.142 10 S CA -1.003 57.206 58.200 0.015 0.000 0.870 10 S CB 1.827 65.039 63.200 0.020 0.000 1.112 10 S HN 0.562 nan 8.310 nan 0.000 0.466 11 R N 2.100 122.604 120.500 0.006 0.000 2.198 11 R HA 0.456 4.809 4.340 0.021 0.000 0.339 11 R C -1.135 175.167 176.300 0.004 0.000 1.020 11 R CA -0.319 55.783 56.100 0.004 0.000 0.864 11 R CB -0.144 30.157 30.300 0.002 0.000 1.105 11 R HN 0.614 nan 8.270 nan 0.000 0.463 12 L N 3.945 125.172 121.223 0.006 0.000 2.295 12 L HA 0.352 4.704 4.340 0.021 0.000 0.288 12 L C -0.362 176.512 176.870 0.007 0.000 1.079 12 L CA -0.072 54.773 54.840 0.010 0.000 0.830 12 L CB 0.997 43.069 42.059 0.022 0.000 1.200 12 L HN 0.685 nan 8.230 nan 0.000 0.438 13 S N 1.424 117.123 115.700 -0.002 0.000 2.588 13 S HA 0.950 5.432 4.470 0.021 0.000 0.275 13 S C 0.065 174.653 174.600 -0.020 0.000 1.130 13 S CA -0.152 58.044 58.200 -0.006 0.000 0.855 13 S CB 2.428 65.625 63.200 -0.005 0.000 1.116 13 S HN 0.960 nan 8.310 nan 0.000 0.472 14 G N 1.060 109.845 108.800 -0.024 0.000 2.293 14 G HA2 0.290 4.262 3.960 0.021 0.000 0.282 14 G HA3 0.290 4.262 3.960 0.021 0.000 0.282 14 G C -1.073 173.797 174.900 -0.051 0.000 1.299 14 G CA -0.136 44.941 45.100 -0.037 0.000 1.018 14 G HN 0.957 nan 8.290 nan 0.000 0.478 15 S N -1.536 114.123 115.700 -0.067 0.000 2.537 15 S HA 0.793 5.276 4.470 0.021 0.000 0.301 15 S C -0.897 173.621 174.600 -0.136 0.000 1.092 15 S CA 0.088 58.239 58.200 -0.081 0.000 1.048 15 S CB 1.601 64.766 63.200 -0.058 0.000 1.053 15 S HN 2.027 nan 8.310 nan 0.000 0.501 16 V N 4.500 124.312 119.914 -0.170 0.000 2.808 16 V HA 0.558 4.691 4.120 0.021 0.000 0.308 16 V C -1.598 174.392 176.094 -0.172 0.000 1.099 16 V CA -0.882 61.254 62.300 -0.274 0.000 0.920 16 V CB 2.249 33.700 31.823 -0.619 0.000 1.014 16 V HN 0.976 nan 8.190 nan 0.000 0.425 17 N N 5.088 123.712 118.700 -0.128 0.000 2.434 17 N HA 0.473 5.225 4.740 0.021 0.000 0.272 17 N C -0.650 174.862 175.510 0.004 0.000 1.040 17 N CA -0.242 52.781 53.050 -0.045 0.000 0.956 17 N CB 1.640 40.114 38.487 -0.022 0.000 1.108 17 N HN 0.504 nan 8.380 nan 0.000 0.481 18 I N 1.096 121.692 120.570 0.043 0.000 2.428 18 I HA 0.071 4.253 4.170 0.021 0.000 0.289 18 I C 1.283 177.450 176.117 0.082 0.000 1.019 18 I CA -0.129 61.232 61.300 0.102 0.000 1.351 18 I CB 0.604 38.667 38.000 0.105 0.000 1.412 18 I HN 0.480 nan 8.210 nan 0.000 0.513 19 S N 4.021 119.783 115.700 0.104 0.000 2.713 19 S HA 0.761 5.243 4.470 0.021 0.000 0.277 19 S C 0.353 174.982 174.600 0.048 0.000 1.168 19 S CA -0.598 57.646 58.200 0.073 0.000 0.994 19 S CB 0.888 64.139 63.200 0.085 0.000 1.054 19 S HN 0.787 nan 8.310 nan 0.000 0.555 20 G N -0.309 108.507 108.800 0.027 0.000 2.527 20 G HA2 0.492 4.464 3.960 0.021 0.000 0.248 20 G HA3 0.492 4.464 3.960 0.021 0.000 0.248 20 G C 0.168 175.073 174.900 0.007 0.000 1.231 20 G CA -0.380 44.726 45.100 0.010 0.000 0.838 20 G HN 1.193 nan 8.290 nan 0.000 0.570 21 A N 1.362 124.182 122.820 0.001 0.000 2.522 21 A HA 0.220 4.552 4.320 0.021 0.000 0.256 21 A C 1.638 179.215 177.584 -0.012 0.000 1.086 21 A CA 0.274 52.307 52.037 -0.007 0.000 0.763 21 A CB 0.244 19.238 19.000 -0.010 0.000 1.024 21 A HN 0.900 nan 8.150 nan 0.000 0.502 22 K N 2.274 122.661 120.400 -0.022 0.000 2.063 22 K HA -0.183 4.150 4.320 0.021 0.000 0.208 22 K C 0.601 177.216 176.600 0.026 0.000 1.048 22 K CA 1.988 58.265 56.287 -0.016 0.000 0.928 22 K CB -0.103 32.365 32.500 -0.053 0.000 0.713 22 K HN 0.749 nan 8.250 nan 0.000 0.442 23 N N -0.052 118.669 118.700 0.036 0.000 2.515 23 N HA 0.005 4.757 4.740 0.021 0.000 0.191 23 N C 0.541 176.086 175.510 0.058 0.000 1.182 23 N CA 0.690 53.801 53.050 0.102 0.000 0.879 23 N CB 0.697 39.251 38.487 0.113 0.000 0.984 23 N HN 0.322 nan 8.380 nan 0.000 0.453 24 A N -0.152 122.668 122.820 0.001 0.000 1.999 24 A HA 0.452 4.784 4.320 0.021 0.000 0.200 24 A C 2.106 179.636 177.584 -0.090 0.000 1.363 24 A CA 0.678 52.685 52.037 -0.049 0.000 0.844 24 A CB -0.394 18.590 19.000 -0.026 0.000 0.954 24 A HN 0.183 nan 8.150 nan 0.000 0.481 25 A N 0.323 123.107 122.820 -0.059 0.000 1.902 25 A HA -0.003 4.330 4.320 0.021 0.000 0.217 25 A C 2.114 179.645 177.584 -0.089 0.000 1.181 25 A CA 1.423 53.405 52.037 -0.092 0.000 0.623 25 A CB -0.653 18.314 19.000 -0.055 0.000 0.818 25 A HN 0.435 nan 8.150 nan 0.000 0.443 26 L N -0.081 121.154 121.223 0.020 0.000 1.970 26 L HA -0.123 4.229 4.340 0.021 0.000 0.212 26 L C -0.204 176.770 176.870 0.173 0.000 1.071 26 L CA 1.955 56.893 54.840 0.164 0.000 0.751 26 L CB -1.568 40.724 42.059 0.389 0.000 0.889 26 L HN 0.307 nan 8.230 nan 0.000 0.432 27 P HA -0.162 nan 4.420 nan 0.000 0.218 27 P C 1.826 178.954 177.300 -0.287 0.000 1.149 27 P CA 1.550 64.343 63.100 -0.512 0.000 0.817 27 P CB 0.035 31.098 31.700 -1.063 0.000 0.785 28 I N -0.718 119.665 120.570 -0.311 0.000 2.315 28 I HA -0.193 3.989 4.170 0.021 0.000 0.248 28 I C 2.576 178.438 176.117 -0.425 0.000 1.117 28 I CA 1.075 62.070 61.300 -0.509 0.000 1.404 28 I CB -0.515 37.030 38.000 -0.759 0.000 1.071 28 I HN -0.142 nan 8.210 nan 0.000 0.419 29 L N -0.612 120.429 121.223 -0.304 0.000 2.093 29 L HA -0.190 4.162 4.340 0.021 0.000 0.208 29 L C 2.296 179.010 176.870 -0.261 0.000 1.085 29 L CA 1.355 56.018 54.840 -0.295 0.000 0.755 29 L CB -0.399 41.446 42.059 -0.358 0.000 0.904 29 L HN 0.129 nan 8.230 nan 0.000 0.435 30 F N -0.508 119.432 119.950 -0.017 0.000 2.293 30 F HA -0.043 4.497 4.527 0.022 0.000 0.297 30 F C 2.514 178.342 175.800 0.046 0.000 1.089 30 F CA 0.874 58.907 58.000 0.054 0.000 1.377 30 F CB -0.697 38.378 39.000 0.126 0.000 1.051 30 F HN -0.030 nan 8.300 nan 0.000 0.511 31 A N -0.001 122.908 122.820 0.150 0.000 2.015 31 A HA -0.009 4.323 4.320 0.021 0.000 0.219 31 A C 2.346 180.060 177.584 0.218 0.000 1.163 31 A CA 1.359 53.488 52.037 0.152 0.000 0.646 31 A CB -1.149 17.938 19.000 0.145 0.000 0.806 31 A HN 0.262 nan 8.150 nan 0.000 0.448 32 A N -0.086 122.863 122.820 0.215 0.000 2.125 32 A HA -0.037 4.295 4.320 0.021 0.000 0.219 32 A C 1.865 179.542 177.584 0.154 0.000 1.156 32 A CA 1.170 53.345 52.037 0.230 0.000 0.671 32 A CB -0.677 18.416 19.000 0.155 0.000 0.794 32 A HN 0.525 nan 8.150 nan 0.000 0.459 33 I N -0.513 120.153 120.570 0.161 0.000 2.657 33 I HA -0.239 3.943 4.170 0.021 0.000 0.261 33 I C 1.812 178.024 176.117 0.158 0.000 1.212 33 I CA 0.888 62.306 61.300 0.197 0.000 1.453 33 I CB -0.137 38.021 38.000 0.263 0.000 1.092 33 I HN 0.336 nan 8.210 nan 0.000 0.452 34 L N 0.326 121.606 121.223 0.095 0.000 2.418 34 L HA 0.139 4.491 4.340 0.021 0.000 0.218 34 L C 1.398 178.260 176.870 -0.014 0.000 1.125 34 L CA -0.316 54.527 54.840 0.006 0.000 0.835 34 L CB -0.336 41.721 42.059 -0.005 0.000 0.953 34 L HN 0.103 nan 8.230 nan 0.000 0.454 35 A N 0.242 123.078 122.820 0.027 0.000 2.454 35 A HA 0.275 4.607 4.320 0.021 0.000 0.260 35 A C 1.238 178.835 177.584 0.022 0.000 1.106 35 A CA 0.242 52.282 52.037 0.004 0.000 0.780 35 A CB 0.087 19.104 19.000 0.028 0.000 1.044 35 A HN 0.358 nan 8.150 nan 0.000 0.498 36 T N -0.193 114.360 114.554 -0.002 0.000 3.060 36 T HA 0.257 4.619 4.350 0.021 0.000 0.249 36 T C 0.341 175.051 174.700 0.017 0.000 1.079 36 T CA 0.503 62.612 62.100 0.014 0.000 1.013 36 T CB -0.131 68.733 68.868 -0.005 0.000 0.975 36 T HN 0.706 nan 8.240 nan 0.000 0.518 37 E N 1.132 121.336 120.200 0.008 0.000 2.392 37 E HA 0.470 4.832 4.350 0.021 0.000 0.269 37 E C -2.980 173.631 176.600 0.019 0.000 0.924 37 E CA -2.970 53.436 56.400 0.010 0.000 0.784 37 E CB 1.653 31.351 29.700 -0.004 0.000 1.292 37 E HN 0.016 nan 8.360 nan 0.000 0.447 38 P HA -0.052 nan 4.420 nan 0.000 0.266 38 P C -1.111 176.216 177.300 0.044 0.000 1.186 38 P CA 0.226 63.345 63.100 0.033 0.000 0.767 38 P CB 0.426 32.142 31.700 0.027 0.000 0.820 39 V N 3.357 123.311 119.914 0.067 0.000 2.735 39 V HA 0.459 4.592 4.120 0.021 0.000 0.310 39 V C -0.089 176.063 176.094 0.098 0.000 1.061 39 V CA -0.470 61.897 62.300 0.111 0.000 0.913 39 V CB 2.044 33.972 31.823 0.176 0.000 1.005 39 V HN 0.421 nan 8.190 nan 0.000 0.428 40 K N 4.694 125.164 120.400 0.116 0.000 2.545 40 K HA 0.674 5.006 4.320 0.021 0.000 0.252 40 K C -1.785 174.879 176.600 0.107 0.000 0.948 40 K CA -0.551 55.787 56.287 0.085 0.000 0.827 40 K CB 1.307 33.845 32.500 0.063 0.000 1.128 40 K HN 0.627 nan 8.250 nan 0.000 0.429 41 L N 3.884 125.148 121.223 0.069 0.000 2.322 41 L HA 0.495 4.847 4.340 0.021 0.000 0.281 41 L C 0.215 177.101 176.870 0.026 0.000 1.014 41 L CA -0.801 54.073 54.840 0.057 0.000 0.815 41 L CB 1.833 43.891 42.059 -0.001 0.000 1.247 41 L HN 0.758 nan 8.230 nan 0.000 0.421 42 T N -1.589 112.974 114.554 0.016 0.000 2.940 42 T HA 0.374 4.737 4.350 0.021 0.000 0.288 42 T C 0.442 175.134 174.700 -0.014 0.000 1.045 42 T CA -0.665 61.434 62.100 -0.001 0.000 1.018 42 T CB 1.578 70.442 68.868 -0.007 0.000 1.151 42 T HN 0.599 nan 8.240 nan 0.000 0.529 43 N N -0.798 117.898 118.700 -0.007 0.000 2.741 43 N HA -0.149 4.604 4.740 0.021 0.000 0.250 43 N C -0.649 174.860 175.510 -0.001 0.000 1.115 43 N CA 0.608 53.656 53.050 -0.004 0.000 0.724 43 N CB -1.647 36.828 38.487 -0.019 0.000 1.090 43 N HN 0.640 nan 8.380 nan 0.000 0.558 44 V N 1.968 121.881 119.914 -0.001 0.000 2.408 44 V HA 0.337 4.469 4.120 0.021 0.000 0.267 44 V C -1.380 174.716 176.094 0.003 0.000 1.047 44 V CA -1.073 61.222 62.300 -0.008 0.000 0.937 44 V CB 1.058 32.869 31.823 -0.020 0.000 0.999 44 V HN 0.169 nan 8.190 nan 0.000 0.472 45 P HA 0.092 nan 4.420 nan 0.000 0.269 45 P C -0.467 176.822 177.300 -0.018 0.000 1.217 45 P CA -0.174 62.927 63.100 0.003 0.000 0.783 45 P CB 0.921 32.620 31.700 -0.003 0.000 0.898 46 E N 1.558 121.728 120.200 -0.048 0.000 2.042 46 E HA 0.366 4.728 4.350 0.021 0.000 0.260 46 E C -0.493 176.030 176.600 -0.128 0.000 0.975 46 E CA -0.429 55.925 56.400 -0.077 0.000 0.799 46 E CB 0.132 29.795 29.700 -0.062 0.000 1.131 46 E HN 0.295 nan 8.360 nan 0.000 0.423 47 L N -0.940 120.244 121.223 -0.065 0.000 2.479 47 L HA 0.436 4.788 4.340 0.021 0.000 0.255 47 L C 0.897 177.755 176.870 -0.021 0.000 1.026 47 L CA -1.011 53.801 54.840 -0.046 0.000 0.842 47 L CB 0.890 42.925 42.059 -0.039 0.000 1.444 47 L HN -0.034 nan 8.230 nan 0.000 0.409 48 K N -0.059 120.339 120.400 -0.004 0.000 2.089 48 K HA -0.224 4.108 4.320 0.021 0.000 0.210 48 K C 0.904 177.508 176.600 0.007 0.000 1.048 48 K CA 2.467 58.756 56.287 0.004 0.000 0.926 48 K CB -0.025 32.485 32.500 0.017 0.000 0.714 48 K HN 0.911 nan 8.250 nan 0.000 0.448 49 D N 0.493 120.899 120.400 0.010 0.000 2.158 49 D HA -0.172 4.481 4.640 0.021 0.000 0.197 49 D C 1.783 178.097 176.300 0.023 0.000 0.995 49 D CA 0.830 54.846 54.000 0.026 0.000 0.846 49 D CB -0.033 40.784 40.800 0.029 0.000 0.941 49 D HN 0.179 nan 8.370 nan 0.000 0.456 50 I N 0.953 121.522 120.570 -0.001 0.000 2.252 50 I HA -0.151 4.031 4.170 0.021 0.000 0.245 50 I C 2.137 178.238 176.117 -0.027 0.000 1.102 50 I CA 1.036 62.324 61.300 -0.021 0.000 1.385 50 I CB -0.883 37.100 38.000 -0.029 0.000 1.064 50 I HN 0.020 nan 8.210 nan 0.000 0.414 51 E N 0.673 120.864 120.200 -0.016 0.000 2.077 51 E HA -0.156 4.207 4.350 0.021 0.000 0.193 51 E C 2.206 178.800 176.600 -0.011 0.000 0.989 51 E CA 1.558 57.949 56.400 -0.015 0.000 0.800 51 E CB -0.545 29.149 29.700 -0.010 0.000 0.746 51 E HN 0.432 nan 8.360 nan 0.000 0.452 52 T N 0.757 115.313 114.554 0.003 0.000 2.746 52 T HA -0.096 4.266 4.350 0.021 0.000 0.267 52 T C 1.932 176.650 174.700 0.030 0.000 1.039 52 T CA 1.760 63.871 62.100 0.019 0.000 1.142 52 T CB -0.372 68.516 68.868 0.034 0.000 0.866 52 T HN 0.187 nan 8.240 nan 0.000 0.444 53 T N 2.291 116.851 114.554 0.010 0.000 2.746 53 T HA -0.012 4.350 4.350 0.021 0.000 0.267 53 T C 1.866 176.491 174.700 -0.124 0.000 1.039 53 T CA 0.762 62.816 62.100 -0.077 0.000 1.142 53 T CB -0.402 68.339 68.868 -0.212 0.000 0.866 53 T HN 0.086 nan 8.240 nan 0.000 0.444 54 L N 1.045 122.215 121.223 -0.088 0.000 2.083 54 L HA -0.033 4.320 4.340 0.021 0.000 0.209 54 L C 2.373 179.221 176.870 -0.037 0.000 1.083 54 L CA 1.645 56.442 54.840 -0.071 0.000 0.752 54 L CB -0.545 41.484 42.059 -0.051 0.000 0.899 54 L HN 0.197 nan 8.230 nan 0.000 0.433 55 K N -0.583 119.808 120.400 -0.016 0.000 2.057 55 K HA -0.112 4.220 4.320 0.021 0.000 0.207 55 K C 2.109 178.721 176.600 0.021 0.000 1.049 55 K CA 1.306 57.593 56.287 0.001 0.000 0.931 55 K CB -0.249 32.255 32.500 0.007 0.000 0.714 55 K HN 0.278 nan 8.250 nan 0.000 0.440 56 I N 0.693 121.289 120.570 0.043 0.000 2.252 56 I HA -0.261 3.922 4.170 0.021 0.000 0.245 56 I C 2.094 178.256 176.117 0.076 0.000 1.102 56 I CA 0.715 62.072 61.300 0.095 0.000 1.385 56 I CB -0.170 37.945 38.000 0.192 0.000 1.064 56 I HN 0.052 nan 8.210 nan 0.000 0.414 57 L N 0.748 121.979 121.223 0.014 0.000 2.017 57 L HA -0.184 4.169 4.340 0.021 0.000 0.208 57 L C 2.635 179.508 176.870 0.005 0.000 1.073 57 L CA 1.804 56.642 54.840 -0.004 0.000 0.745 57 L CB -0.892 41.122 42.059 -0.075 0.000 0.894 57 L HN 0.140 nan 8.230 nan 0.000 0.432 58 R N -0.384 120.113 120.500 -0.006 0.000 2.096 58 R HA -0.212 4.140 4.340 0.021 0.000 0.235 58 R C 1.895 178.187 176.300 -0.013 0.000 1.127 58 R CA 1.443 57.536 56.100 -0.012 0.000 0.968 58 R CB -0.405 29.886 30.300 -0.016 0.000 0.861 58 R HN 0.574 nan 8.270 nan 0.000 0.440 59 Q N 0.420 120.223 119.800 0.005 0.000 2.515 59 Q HA -0.002 4.351 4.340 0.021 0.000 0.212 59 Q C 1.336 177.358 176.000 0.036 0.000 0.970 59 Q CA 1.007 56.810 55.803 0.000 0.000 0.941 59 Q CB -0.054 28.698 28.738 0.025 0.000 0.998 59 Q HN 0.343 nan 8.270 nan 0.000 0.518 60 L N -1.026 120.210 121.223 0.022 0.000 2.590 60 L HA 0.404 4.756 4.340 0.021 0.000 0.227 60 L C 1.048 177.852 176.870 -0.111 0.000 1.099 60 L CA 0.436 55.260 54.840 -0.026 0.000 0.872 60 L CB 0.287 42.342 42.059 -0.006 0.000 1.088 60 L HN 0.575 nan 8.230 nan 0.000 0.479 61 G N -0.112 108.647 108.800 -0.069 0.000 2.192 61 G HA2 -0.204 3.768 3.960 0.021 0.000 0.193 61 G HA3 -0.204 3.768 3.960 0.021 0.000 0.193 61 G C 0.144 175.024 174.900 -0.032 0.000 0.999 61 G CA -0.257 44.798 45.100 -0.074 0.000 0.659 61 G HN 0.008 nan 8.290 nan 0.000 0.503 62 V N 1.517 121.424 119.914 -0.013 0.000 2.555 62 V HA 0.452 4.584 4.120 0.021 0.000 0.286 62 V C 0.856 176.949 176.094 -0.002 0.000 1.044 62 V CA -0.332 61.972 62.300 0.008 0.000 1.026 62 V CB 1.721 33.555 31.823 0.017 0.000 0.981 62 V HN 0.240 nan 8.190 nan 0.000 0.480 63 V N 6.195 126.111 119.914 0.004 0.000 2.333 63 V HA 0.533 4.665 4.120 0.021 0.000 0.274 63 V C -0.139 175.955 176.094 0.001 0.000 1.028 63 V CA -0.224 62.075 62.300 -0.000 0.000 0.851 63 V CB 1.403 33.227 31.823 0.003 0.000 1.000 63 V HN 0.631 nan 8.190 nan 0.000 0.456 64 V N 5.137 125.047 119.914 -0.007 0.000 2.777 64 V HA 0.697 4.830 4.120 0.021 0.000 0.306 64 V C -1.673 174.414 176.094 -0.012 0.000 1.112 64 V CA -0.189 62.105 62.300 -0.010 0.000 0.917 64 V CB 2.246 34.056 31.823 -0.022 0.000 1.018 64 V HN 0.952 nan 8.190 nan 0.000 0.426 65 D N 4.465 124.860 120.400 -0.008 0.000 2.654 65 D HA 0.314 4.966 4.640 0.021 0.000 0.231 65 D C -1.318 174.981 176.300 -0.002 0.000 1.239 65 D CA -0.716 53.280 54.000 -0.006 0.000 0.790 65 D CB 2.732 43.530 40.800 -0.002 0.000 1.480 65 D HN 0.650 nan 8.370 nan 0.000 0.442 66 R N 1.419 121.919 120.500 -0.001 0.000 2.308 66 R HA 0.234 4.586 4.340 0.021 0.000 0.305 66 R C -0.429 175.876 176.300 0.008 0.000 1.053 66 R CA -0.320 55.783 56.100 0.004 0.000 0.957 66 R CB 0.702 31.006 30.300 0.007 0.000 1.022 66 R HN 0.459 nan 8.270 nan 0.000 0.461 67 D N 3.267 123.673 120.400 0.010 0.000 2.506 67 D HA 0.156 4.809 4.640 0.021 0.000 0.272 67 D C 0.793 177.101 176.300 0.013 0.000 1.214 67 D CA -0.325 53.681 54.000 0.011 0.000 1.067 67 D CB 0.443 41.249 40.800 0.010 0.000 1.117 67 D HN 0.421 nan 8.370 nan 0.000 0.578 68 A N -0.885 121.942 122.820 0.012 0.000 2.125 68 A HA -0.084 4.249 4.320 0.021 0.000 0.219 68 A C 1.920 179.511 177.584 0.013 0.000 1.156 68 A CA 2.057 54.102 52.037 0.012 0.000 0.671 68 A CB -1.351 17.654 19.000 0.009 0.000 0.794 68 A HN 0.721 nan 8.150 nan 0.000 0.459 69 T N -4.915 109.646 114.554 0.012 0.000 3.113 69 T HA 0.375 4.737 4.350 0.021 0.000 0.256 69 T C 1.476 176.186 174.700 0.016 0.000 1.131 69 T CA 1.137 63.244 62.100 0.012 0.000 1.074 69 T CB 0.056 68.931 68.868 0.010 0.000 0.944 69 T HN 1.618 nan 8.240 nan 0.000 0.516 70 G N 1.044 109.856 108.800 0.019 0.000 2.195 70 G HA2 -0.048 3.924 3.960 0.021 0.000 0.246 70 G HA3 -0.048 3.924 3.960 0.021 0.000 0.246 70 G C 0.333 175.244 174.900 0.019 0.000 0.984 70 G CA -0.112 45.003 45.100 0.025 0.000 0.633 70 G HN 1.181 nan 8.290 nan 0.000 0.525 71 A N -0.076 122.753 122.820 0.015 0.000 2.371 71 A HA 0.672 5.005 4.320 0.021 0.000 0.257 71 A C 0.431 178.022 177.584 0.011 0.000 1.089 71 A CA 0.365 52.410 52.037 0.013 0.000 0.794 71 A CB 1.048 20.057 19.000 0.015 0.000 1.029 71 A HN 1.131 nan 8.150 nan 0.000 0.488 72 V N 3.646 123.565 119.914 0.008 0.000 2.350 72 V HA 0.263 4.395 4.120 0.021 0.000 0.276 72 V C -0.095 176.006 176.094 0.011 0.000 1.028 72 V CA -0.076 62.224 62.300 0.001 0.000 0.860 72 V CB 0.590 32.404 31.823 -0.017 0.000 0.990 72 V HN 0.666 nan 8.190 nan 0.000 0.453 73 L N 6.423 127.653 121.223 0.011 0.000 2.275 73 L HA 0.654 5.006 4.340 0.021 0.000 0.288 73 L C -0.442 176.438 176.870 0.016 0.000 1.046 73 L CA -0.305 54.547 54.840 0.019 0.000 0.805 73 L CB 1.485 43.554 42.059 0.017 0.000 1.193 73 L HN 0.503 nan 8.230 nan 0.000 0.426 74 L N 3.340 124.580 121.223 0.028 0.000 2.408 74 L HA 0.585 4.938 4.340 0.021 0.000 0.268 74 L C -1.565 175.327 176.870 0.038 0.000 0.986 74 L CA -0.355 54.502 54.840 0.027 0.000 0.820 74 L CB 2.357 44.432 42.059 0.027 0.000 1.303 74 L HN 0.507 nan 8.230 nan 0.000 0.411 75 D N 3.917 124.336 120.400 0.032 0.000 2.473 75 D HA 0.460 5.113 4.640 0.021 0.000 0.253 75 D C -0.257 176.070 176.300 0.046 0.000 1.233 75 D CA -0.161 53.862 54.000 0.038 0.000 0.908 75 D CB 2.186 43.003 40.800 0.028 0.000 1.170 75 D HN 0.629 nan 8.370 nan 0.000 0.558 76 A N 2.656 125.516 122.820 0.066 0.000 2.545 76 A HA 0.153 4.486 4.320 0.021 0.000 0.277 76 A C 1.600 179.256 177.584 0.121 0.000 1.301 76 A CA 0.241 52.335 52.037 0.095 0.000 0.935 76 A CB -0.216 18.855 19.000 0.120 0.000 1.093 76 A HN 0.456 nan 8.150 nan 0.000 0.519 77 S N -0.322 115.431 115.700 0.088 0.000 2.474 77 S HA -0.101 4.382 4.470 0.021 0.000 0.235 77 S C 0.795 175.462 174.600 0.111 0.000 0.997 77 S CA 1.365 59.621 58.200 0.093 0.000 0.949 77 S CB -0.338 62.898 63.200 0.059 0.000 0.766 77 S HN 0.527 nan 8.310 nan 0.000 0.517 78 N N 0.318 119.071 118.700 0.087 0.000 2.642 78 N HA 0.360 5.113 4.740 0.021 0.000 0.308 78 N C -1.061 174.450 175.510 0.002 0.000 1.914 78 N CA -0.412 52.672 53.050 0.058 0.000 0.893 78 N CB 0.063 38.566 38.487 0.026 0.000 1.322 78 N HN 0.331 nan 8.380 nan 0.000 0.490 79 I N 1.396 121.973 120.570 0.010 0.000 2.598 79 I HA 0.025 4.208 4.170 0.021 0.000 0.284 79 I C 0.511 176.384 176.117 -0.407 0.000 1.140 79 I CA -0.037 61.150 61.300 -0.188 0.000 1.420 79 I CB 0.614 38.518 38.000 -0.161 0.000 1.387 79 I HN 0.445 nan 8.210 nan 0.000 0.553 80 N N 3.769 122.188 118.700 -0.468 0.000 2.143 80 N HA 0.056 4.809 4.740 0.021 0.000 0.222 80 N C -0.167 174.886 175.510 -0.761 0.000 1.264 80 N CA -0.324 52.436 53.050 -0.482 0.000 0.897 80 N CB 0.151 38.525 38.487 -0.187 0.000 1.092 80 N HN 0.569 nan 8.380 nan 0.000 0.516 81 H N -0.568 117.834 119.070 -1.114 0.000 2.637 81 H HA 0.501 5.069 4.556 0.021 0.000 0.363 81 H C -1.367 173.267 175.328 -1.157 0.000 1.131 81 H CA -1.177 54.331 56.048 -0.899 0.000 1.183 81 H CB 0.846 30.375 29.762 -0.389 0.000 1.637 81 H HN -0.038 nan 8.280 nan 0.000 0.531 82 F N 2.196 121.843 119.950 -0.504 0.000 2.835 82 F HA 0.329 4.868 4.527 0.020 0.000 0.342 82 F C -0.057 175.558 175.800 -0.309 0.000 1.202 82 F CA -0.295 57.519 58.000 -0.309 0.000 1.240 82 F CB 0.672 39.555 39.000 -0.194 0.000 1.005 82 F HN 0.303 nan 8.300 nan 0.000 0.507 83 T N 1.113 115.395 114.554 -0.454 0.000 2.848 83 T HA 0.703 5.065 4.350 0.021 0.000 0.285 83 T C -0.376 174.348 174.700 0.040 0.000 0.995 83 T CA -0.639 61.355 62.100 -0.178 0.000 0.970 83 T CB 1.821 70.545 68.868 -0.239 0.000 0.976 83 T HN 0.140 nan 8.240 nan 0.000 0.441 84 A N 5.653 128.565 122.820 0.155 0.000 2.280 84 A HA 0.661 4.993 4.320 0.021 0.000 0.320 84 A C -2.378 175.363 177.584 0.261 0.000 1.366 84 A CA -1.767 50.383 52.037 0.188 0.000 0.938 84 A CB 0.068 19.164 19.000 0.160 0.000 1.157 84 A HN 0.509 nan 8.150 nan 0.000 0.536 85 P HA -0.082 nan 4.420 nan 0.000 0.268 85 P C 0.345 177.787 177.300 0.237 0.000 1.205 85 P CA 0.150 63.449 63.100 0.332 0.000 0.771 85 P CB 0.580 32.425 31.700 0.242 0.000 0.858 86 Y N 3.807 124.197 120.300 0.150 0.000 2.139 86 Y HA -0.312 4.250 4.550 0.020 0.000 0.282 86 Y C 2.130 178.032 175.900 0.003 0.000 1.179 86 Y CA 2.324 60.407 58.100 -0.029 0.000 1.161 86 Y CB -0.424 37.997 38.460 -0.066 0.000 0.970 86 Y HN 0.351 nan 8.280 nan 0.000 0.511 87 E N 0.284 120.564 120.200 0.133 0.000 2.171 87 E HA -0.228 4.134 4.350 0.021 0.000 0.197 87 E C 2.121 178.675 176.600 -0.076 0.000 0.997 87 E CA 1.775 58.197 56.400 0.035 0.000 0.810 87 E CB -0.783 28.981 29.700 0.107 0.000 0.738 87 E HN 0.592 nan 8.360 nan 0.000 0.467 88 L N 0.134 121.328 121.223 -0.048 0.000 2.286 88 L HA 0.015 4.367 4.340 0.021 0.000 0.203 88 L C 2.564 179.381 176.870 -0.088 0.000 1.068 88 L CA 0.156 54.971 54.840 -0.041 0.000 0.811 88 L CB -0.180 41.895 42.059 0.027 0.000 0.989 88 L HN -0.093 nan 8.230 nan 0.000 0.467 89 V N 1.530 121.376 119.914 -0.113 0.000 2.392 89 V HA -0.327 3.805 4.120 0.021 0.000 0.249 89 V C 2.535 178.488 176.094 -0.235 0.000 1.059 89 V CA 2.351 64.561 62.300 -0.150 0.000 1.051 89 V CB -0.819 30.912 31.823 -0.153 0.000 0.658 89 V HN 0.591 nan 8.190 nan 0.000 0.455 90 K N 1.188 121.350 120.400 -0.397 0.000 2.280 90 K HA -0.182 4.150 4.320 0.021 0.000 0.202 90 K C 1.759 178.227 176.600 -0.221 0.000 1.047 90 K CA 1.838 57.882 56.287 -0.406 0.000 0.942 90 K CB -0.652 31.438 32.500 -0.683 0.000 0.739 90 K HN 0.623 nan 8.250 nan 0.000 0.457 91 T N -2.011 112.444 114.554 -0.165 0.000 3.067 91 T HA 0.097 4.460 4.350 0.021 0.000 0.257 91 T C 0.799 175.465 174.700 -0.058 0.000 1.105 91 T CA -0.041 62.005 62.100 -0.089 0.000 1.104 91 T CB 0.014 68.841 68.868 -0.068 0.000 0.925 91 T HN 0.300 nan 8.240 nan 0.000 0.498 92 M N 2.064 121.619 119.600 -0.075 0.000 2.295 92 M HA 0.333 4.826 4.480 0.021 0.000 0.219 92 M C 0.689 176.923 176.300 -0.111 0.000 0.981 92 M CA -0.692 54.573 55.300 -0.059 0.000 1.019 92 M CB 1.236 33.838 32.600 0.003 0.000 2.528 92 M HN 0.145 nan 8.290 nan 0.000 0.445 93 R N 1.736 122.142 120.500 -0.156 0.000 2.249 93 R HA -0.049 4.303 4.340 0.021 0.000 0.230 93 R C 1.120 177.226 176.300 -0.323 0.000 1.121 93 R CA 1.660 57.627 56.100 -0.221 0.000 0.997 93 R CB -0.557 29.616 30.300 -0.211 0.000 0.867 93 R HN 0.650 nan 8.270 nan 0.000 0.465 94 A N 1.869 124.497 122.820 -0.320 0.000 2.125 94 A HA -0.132 4.200 4.320 0.021 0.000 0.219 94 A C 2.171 179.422 177.584 -0.555 0.000 1.156 94 A CA 1.324 53.041 52.037 -0.533 0.000 0.671 94 A CB -0.496 18.319 19.000 -0.310 0.000 0.794 94 A HN 0.618 nan 8.150 nan 0.000 0.459 95 S N -0.065 115.418 115.700 -0.361 0.000 2.537 95 S HA -0.079 4.403 4.470 0.021 0.000 0.240 95 S C 1.627 175.931 174.600 -0.494 0.000 0.981 95 S CA 0.804 58.737 58.200 -0.445 0.000 0.948 95 S CB -0.505 62.652 63.200 -0.071 0.000 0.759 95 S HN 0.499 nan 8.310 nan 0.000 0.531 96 I N 0.401 120.690 120.570 -0.468 0.000 2.700 96 I HA -0.055 4.127 4.170 0.021 0.000 0.261 96 I C 1.203 177.164 176.117 -0.260 0.000 1.219 96 I CA 0.897 61.972 61.300 -0.375 0.000 1.463 96 I CB -0.692 36.998 38.000 -0.517 0.000 1.092 96 I HN 0.430 nan 8.210 nan 0.000 0.452 97 W N 1.023 122.041 121.300 -0.472 0.000 2.721 97 W HA -0.005 4.669 4.660 0.022 0.000 0.245 97 W C 2.414 178.764 176.519 -0.282 0.000 1.276 97 W CA 0.857 57.982 57.345 -0.366 0.000 1.342 97 W CB -0.987 28.212 29.460 -0.434 0.000 1.135 97 W HN 0.251 nan 8.180 nan 0.000 0.654 98 A N -0.356 122.381 122.820 -0.138 0.000 2.016 98 A HA -0.084 4.248 4.320 0.021 0.000 0.217 98 A C 1.957 179.650 177.584 0.181 0.000 1.162 98 A CA 0.894 53.029 52.037 0.163 0.000 0.662 98 A CB -0.590 18.542 19.000 0.220 0.000 0.812 98 A HN 0.144 nan 8.150 nan 0.000 0.450 99 L N -0.017 121.277 121.223 0.119 0.000 1.994 99 L HA -0.084 4.269 4.340 0.021 0.000 0.208 99 L C 2.716 179.676 176.870 0.150 0.000 1.071 99 L CA 2.166 57.084 54.840 0.129 0.000 0.745 99 L CB -0.833 41.278 42.059 0.087 0.000 0.892 99 L HN 0.346 nan 8.230 nan 0.000 0.431 100 A N 0.648 123.564 122.820 0.159 0.000 1.859 100 A HA -0.155 4.177 4.320 0.021 0.000 0.217 100 A C 0.040 177.704 177.584 0.133 0.000 1.198 100 A CA 2.253 54.376 52.037 0.144 0.000 0.629 100 A CB -2.304 16.792 19.000 0.160 0.000 0.830 100 A HN 0.519 nan 8.150 nan 0.000 0.446 101 P HA -0.108 nan 4.420 nan 0.000 0.217 101 P C 1.680 179.081 177.300 0.169 0.000 1.151 101 P CA 0.943 64.126 63.100 0.139 0.000 0.828 101 P CB -0.189 31.613 31.700 0.170 0.000 0.788 102 L N -0.460 120.916 121.223 0.255 0.000 2.012 102 L HA -0.139 4.213 4.340 0.021 0.000 0.210 102 L C 2.669 179.716 176.870 0.294 0.000 1.073 102 L CA 1.512 56.582 54.840 0.383 0.000 0.748 102 L CB -0.983 41.294 42.059 0.363 0.000 0.891 102 L HN -0.152 nan 8.230 nan 0.000 0.431 103 V N -0.502 119.527 119.914 0.191 0.000 2.667 103 V HA -0.147 3.985 4.120 0.021 0.000 0.252 103 V C 2.598 178.778 176.094 0.143 0.000 1.065 103 V CA 1.400 63.789 62.300 0.149 0.000 1.083 103 V CB -0.777 31.107 31.823 0.103 0.000 0.692 103 V HN 0.438 nan 8.190 nan 0.000 0.468 104 A N 0.244 123.124 122.820 0.101 0.000 1.929 104 A HA -0.166 4.166 4.320 0.021 0.000 0.216 104 A C 2.436 180.055 177.584 0.058 0.000 1.176 104 A CA 1.848 53.926 52.037 0.068 0.000 0.628 104 A CB -0.367 18.652 19.000 0.032 0.000 0.816 104 A HN 0.470 nan 8.150 nan 0.000 0.444 105 R N -2.267 118.184 120.500 -0.082 0.000 2.128 105 R HA 0.112 4.465 4.340 0.021 0.000 0.211 105 R C 0.732 176.678 176.300 -0.590 0.000 1.067 105 R CA 0.925 56.791 56.100 -0.390 0.000 1.010 105 R CB -0.024 29.867 30.300 -0.682 0.000 0.922 105 R HN 0.443 nan 8.270 nan 0.000 0.457 106 F N -0.430 119.495 119.950 -0.041 0.000 2.678 106 F HA 0.305 4.844 4.527 0.020 0.000 0.305 106 F C 0.074 175.745 175.800 -0.215 0.000 1.090 106 F CA 0.054 57.919 58.000 -0.225 0.000 1.272 106 F CB 0.085 38.930 39.000 -0.259 0.000 1.060 106 F HN 0.145 nan 8.300 nan 0.000 0.576 107 H N -0.035 119.039 119.070 0.007 0.000 3.047 107 H HA -0.220 4.348 4.556 0.020 0.000 0.263 107 H C 0.197 175.503 175.328 -0.037 0.000 1.168 107 H CA 0.574 56.609 56.048 -0.021 0.000 1.152 107 H CB -1.552 28.190 29.762 -0.033 0.000 1.278 107 H HN 0.539 nan 8.280 nan 0.000 0.339 108 Q N -0.500 119.342 119.800 0.069 0.000 2.479 108 Q HA 0.672 5.024 4.340 0.021 0.000 0.276 108 Q C -0.841 175.187 176.000 0.047 0.000 0.989 108 Q CA -0.621 55.183 55.803 0.002 0.000 0.864 108 Q CB 2.796 31.470 28.738 -0.108 0.000 1.444 108 Q HN 0.209 nan 8.270 nan 0.000 0.388 109 G N 0.729 109.577 108.800 0.079 0.000 2.632 109 G HA2 0.494 4.466 3.960 0.021 0.000 0.292 109 G HA3 0.494 4.466 3.960 0.021 0.000 0.292 109 G C -2.219 172.745 174.900 0.108 0.000 1.465 109 G CA -0.541 44.640 45.100 0.136 0.000 0.824 109 G HN 0.617 nan 8.290 nan 0.000 0.509 110 Q N 0.026 119.897 119.800 0.118 0.000 2.268 110 Q HA 0.642 4.995 4.340 0.021 0.000 0.266 110 Q C -1.895 174.224 176.000 0.199 0.000 1.006 110 Q CA -0.641 55.243 55.803 0.135 0.000 0.824 110 Q CB 2.750 31.523 28.738 0.059 0.000 1.306 110 Q HN 0.564 nan 8.270 nan 0.000 0.424 111 V N 2.148 122.203 119.914 0.234 0.000 2.808 111 V HA 0.368 4.501 4.120 0.021 0.000 0.308 111 V C -0.309 175.837 176.094 0.087 0.000 1.099 111 V CA -0.822 61.586 62.300 0.180 0.000 0.920 111 V CB 2.037 33.892 31.823 0.053 0.000 1.014 111 V HN 0.836 nan 8.190 nan 0.000 0.425 112 S N 3.227 118.871 115.700 -0.094 0.000 2.546 112 S HA 0.230 4.712 4.470 0.021 0.000 0.290 112 S C -0.256 174.214 174.600 -0.218 0.000 1.290 112 S CA -0.296 57.630 58.200 -0.457 0.000 1.069 112 S CB 0.135 63.108 63.200 -0.379 0.000 0.846 112 S HN 0.588 nan 8.310 nan 0.000 0.495 113 L N 8.168 129.276 121.223 -0.191 0.000 2.418 113 L HA 0.391 4.744 4.340 0.021 0.000 0.274 113 L C -2.202 174.601 176.870 -0.112 0.000 1.135 113 L CA -1.341 53.426 54.840 -0.121 0.000 0.870 113 L CB 0.005 42.015 42.059 -0.082 0.000 1.154 113 L HN 0.474 nan 8.230 nan 0.000 0.462 114 P HA 0.180 nan 4.420 nan 0.000 0.265 114 P C 0.051 177.300 177.300 -0.086 0.000 1.193 114 P CA 0.107 63.127 63.100 -0.133 0.000 0.765 114 P CB 0.713 32.311 31.700 -0.171 0.000 0.823 115 G N 2.030 110.792 108.800 -0.064 0.000 2.975 115 G HA2 0.481 4.454 3.960 0.021 0.000 0.159 115 G HA3 0.481 4.454 3.960 0.021 0.000 0.159 115 G C 0.154 175.029 174.900 -0.042 0.000 1.525 115 G CA -0.297 44.785 45.100 -0.030 0.000 1.075 115 G HN 0.621 nan 8.290 nan 0.000 0.574 116 G N -1.871 106.912 108.800 -0.028 0.000 2.503 116 G HA2 0.418 4.390 3.960 0.021 0.000 0.257 116 G HA3 0.418 4.390 3.960 0.021 0.000 0.257 116 G C -0.716 174.154 174.900 -0.050 0.000 1.214 116 G CA 0.094 45.174 45.100 -0.033 0.000 0.839 116 G HN 0.830 nan 8.290 nan 0.000 0.559 117 C N 1.424 120.688 119.300 -0.061 0.000 2.609 117 C HA 0.589 5.062 4.460 0.021 0.000 0.313 117 C C 1.920 176.856 174.990 -0.090 0.000 1.175 117 C CA 0.154 59.119 59.018 -0.088 0.000 1.434 117 C CB 0.814 28.476 27.740 -0.129 0.000 2.005 117 C HN 1.045 nan 8.230 nan 0.000 0.471 118 S N 4.874 120.518 115.700 -0.093 0.000 2.369 118 S HA -0.280 4.202 4.470 0.021 0.000 0.225 118 S C 1.669 176.204 174.600 -0.108 0.000 1.043 118 S CA 2.102 60.248 58.200 -0.090 0.000 1.074 118 S CB -0.907 62.232 63.200 -0.102 0.000 0.962 118 S HN 1.193 nan 8.310 nan 0.000 0.433 119 I N -0.377 120.090 120.570 -0.173 0.000 2.800 119 I HA 0.299 4.482 4.170 0.021 0.000 0.266 119 I C 1.058 177.094 176.117 -0.135 0.000 1.249 119 I CA 0.618 61.797 61.300 -0.201 0.000 1.458 119 I CB -1.168 36.606 38.000 -0.378 0.000 1.093 119 I HN 0.597 nan 8.210 nan 0.000 0.466 120 G N 0.373 109.117 108.800 -0.092 0.000 2.359 120 G HA2 0.448 4.420 3.960 0.021 0.000 0.293 120 G HA3 0.448 4.420 3.960 0.021 0.000 0.293 120 G C -1.389 173.525 174.900 0.024 0.000 1.300 120 G CA -0.427 44.679 45.100 0.011 0.000 0.888 120 G HN 0.469 nan 8.290 nan 0.000 0.541 121 A N -0.067 122.790 122.820 0.061 0.000 2.404 121 A HA 0.696 5.029 4.320 0.021 0.000 0.273 121 A C 0.657 178.288 177.584 0.079 0.000 1.144 121 A CA 0.106 52.170 52.037 0.046 0.000 0.806 121 A CB 0.033 19.056 19.000 0.038 0.000 1.080 121 A HN 0.625 nan 8.150 nan 0.000 0.509 122 R N 3.352 123.878 120.500 0.043 0.000 2.738 122 R HA 0.237 4.589 4.340 0.021 0.000 0.280 122 R C -2.589 173.714 176.300 0.006 0.000 1.456 122 R CA -1.149 54.985 56.100 0.057 0.000 1.612 122 R CB 0.802 31.127 30.300 0.041 0.000 1.286 122 R HN 0.657 nan 8.270 nan 0.000 0.660 123 P HA 0.041 nan 4.420 nan 0.000 0.273 123 P C 0.570 177.868 177.300 -0.004 0.000 1.250 123 P CA -0.152 62.944 63.100 -0.007 0.000 0.793 123 P CB 1.147 32.852 31.700 0.008 0.000 1.011 124 V N -3.188 116.710 119.914 -0.027 0.000 3.070 124 V HA 0.097 4.229 4.120 0.021 0.000 0.345 124 V C 1.356 177.504 176.094 0.090 0.000 1.403 124 V CA 0.160 62.453 62.300 -0.011 0.000 1.155 124 V CB -0.523 31.110 31.823 -0.317 0.000 1.140 124 V HN 0.539 nan 8.190 nan 0.000 0.505 125 D N 1.441 121.880 120.400 0.065 0.000 2.158 125 D HA -0.271 4.382 4.640 0.021 0.000 0.197 125 D C 1.735 178.084 176.300 0.081 0.000 0.995 125 D CA 1.721 55.755 54.000 0.057 0.000 0.846 125 D CB -0.052 40.769 40.800 0.035 0.000 0.941 125 D HN 0.553 nan 8.370 nan 0.000 0.456 126 L N -0.069 121.216 121.223 0.104 0.000 2.141 126 L HA -0.109 4.243 4.340 0.021 0.000 0.209 126 L C 2.814 179.725 176.870 0.067 0.000 1.094 126 L CA 0.914 55.790 54.840 0.060 0.000 0.763 126 L CB -0.643 41.425 42.059 0.015 0.000 0.908 126 L HN 0.128 nan 8.230 nan 0.000 0.437 127 H N -0.184 118.893 119.070 0.012 0.000 2.299 127 H HA -0.142 4.425 4.556 0.019 0.000 0.302 127 H C 2.390 177.733 175.328 0.024 0.000 1.078 127 H CA 1.620 57.684 56.048 0.026 0.000 1.323 127 H CB 0.078 29.846 29.762 0.011 0.000 1.381 127 H HN 0.193 nan 8.280 nan 0.000 0.498 128 I N 0.615 121.281 120.570 0.161 0.000 2.127 128 I HA -0.291 3.892 4.170 0.021 0.000 0.241 128 I C 2.882 179.036 176.117 0.062 0.000 1.075 128 I CA 1.211 62.563 61.300 0.086 0.000 1.334 128 I CB -0.673 37.360 38.000 0.055 0.000 1.040 128 I HN 0.128 nan 8.210 nan 0.000 0.405 129 S N 0.283 116.016 115.700 0.055 0.000 2.365 129 S HA -0.196 4.287 4.470 0.021 0.000 0.225 129 S C 2.277 176.894 174.600 0.028 0.000 1.039 129 S CA 1.785 60.005 58.200 0.034 0.000 1.033 129 S CB -0.958 62.258 63.200 0.028 0.000 0.887 129 S HN 0.565 nan 8.310 nan 0.000 0.447 130 G N 1.147 109.965 108.800 0.030 0.000 2.418 130 G HA2 -0.076 3.897 3.960 0.021 0.000 0.217 130 G HA3 -0.076 3.897 3.960 0.021 0.000 0.217 130 G C 1.449 176.363 174.900 0.024 0.000 1.158 130 G CA 0.824 45.935 45.100 0.018 0.000 0.771 130 G HN 0.523 nan 8.290 nan 0.000 0.545 131 L N 0.083 121.331 121.223 0.041 0.000 2.093 131 L HA -0.024 4.329 4.340 0.021 0.000 0.208 131 L C 2.872 179.756 176.870 0.023 0.000 1.085 131 L CA 1.054 55.917 54.840 0.039 0.000 0.755 131 L CB -0.394 41.700 42.059 0.060 0.000 0.904 131 L HN 0.295 nan 8.230 nan 0.000 0.435 132 E N 0.312 120.526 120.200 0.024 0.000 2.110 132 E HA -0.232 4.131 4.350 0.021 0.000 0.193 132 E C 2.048 178.651 176.600 0.006 0.000 0.988 132 E CA 1.037 57.445 56.400 0.014 0.000 0.804 132 E CB -0.020 29.690 29.700 0.017 0.000 0.745 132 E HN 0.437 nan 8.360 nan 0.000 0.458 133 K N 0.418 120.822 120.400 0.007 0.000 2.283 133 K HA -0.037 4.295 4.320 0.021 0.000 0.202 133 K C 1.846 178.443 176.600 -0.005 0.000 1.048 133 K CA 0.548 56.835 56.287 0.001 0.000 0.948 133 K CB 0.085 32.586 32.500 0.002 0.000 0.742 133 K HN 0.146 nan 8.250 nan 0.000 0.458 134 L N -0.584 120.636 121.223 -0.005 0.000 2.554 134 L HA 0.054 4.406 4.340 0.021 0.000 0.226 134 L C 1.118 177.974 176.870 -0.024 0.000 1.137 134 L CA 0.490 55.322 54.840 -0.013 0.000 0.863 134 L CB 0.216 42.269 42.059 -0.009 0.000 0.985 134 L HN 0.447 nan 8.230 nan 0.000 0.451 135 G N -0.560 108.227 108.800 -0.021 0.000 2.183 135 G HA2 -0.146 3.827 3.960 0.021 0.000 0.168 135 G HA3 -0.146 3.827 3.960 0.021 0.000 0.168 135 G C 0.232 175.113 174.900 -0.032 0.000 1.008 135 G CA -0.203 44.879 45.100 -0.031 0.000 0.677 135 G HN 0.373 nan 8.290 nan 0.000 0.498 136 A N 0.536 123.346 122.820 -0.017 0.000 2.327 136 A HA 0.605 4.938 4.320 0.021 0.000 0.283 136 A C -0.226 177.358 177.584 0.000 0.000 1.127 136 A CA -0.174 51.858 52.037 -0.009 0.000 0.810 136 A CB 0.484 19.489 19.000 0.009 0.000 1.066 136 A HN 0.198 nan 8.150 nan 0.000 0.492 137 D N 2.075 122.475 120.400 0.001 0.000 2.274 137 D HA 0.485 5.137 4.640 0.021 0.000 0.239 137 D C -0.498 175.812 176.300 0.016 0.000 1.104 137 D CA 0.462 54.466 54.000 0.006 0.000 0.840 137 D CB 1.357 42.159 40.800 0.003 0.000 1.100 137 D HN 0.387 nan 8.370 nan 0.000 0.477 138 I N 1.591 122.173 120.570 0.020 0.000 2.545 138 I HA 0.399 4.582 4.170 0.021 0.000 0.292 138 I C 0.017 176.150 176.117 0.027 0.000 1.040 138 I CA -1.164 60.153 61.300 0.028 0.000 1.068 138 I CB 2.180 40.200 38.000 0.033 0.000 1.251 138 I HN 0.111 nan 8.210 nan 0.000 0.424 139 V N 3.575 123.509 119.914 0.033 0.000 3.078 139 V HA 0.644 4.777 4.120 0.021 0.000 0.311 139 V C -1.329 174.791 176.094 0.043 0.000 1.138 139 V CA -0.965 61.354 62.300 0.032 0.000 1.007 139 V CB 2.291 34.131 31.823 0.029 0.000 1.045 139 V HN 0.574 nan 8.190 nan 0.000 0.432 140 L N 2.279 123.525 121.223 0.039 0.000 2.294 140 L HA 0.709 5.061 4.340 0.021 0.000 0.283 140 L C -0.324 176.578 176.870 0.053 0.000 1.015 140 L CA 0.291 55.159 54.840 0.047 0.000 0.831 140 L CB 0.804 42.879 42.059 0.027 0.000 1.217 140 L HN 0.906 nan 8.230 nan 0.000 0.420 141 E N 3.847 124.097 120.200 0.084 0.000 2.246 141 E HA 0.298 4.660 4.350 0.021 0.000 0.266 141 E C -0.504 176.173 176.600 0.128 0.000 0.880 141 E CA -0.635 55.813 56.400 0.081 0.000 0.762 141 E CB 1.599 31.337 29.700 0.064 0.000 1.180 141 E HN 0.494 nan 8.360 nan 0.000 0.416 142 E N 1.135 121.389 120.200 0.090 0.000 2.440 142 E HA -0.262 4.100 4.350 0.021 0.000 0.246 142 E C 0.694 177.373 176.600 0.132 0.000 1.165 142 E CA 1.426 57.888 56.400 0.103 0.000 0.726 142 E CB -1.509 28.262 29.700 0.118 0.000 1.271 142 E HN 1.060 nan 8.360 nan 0.000 0.397 143 G N -2.247 106.588 108.800 0.058 0.000 2.157 143 G HA2 -0.352 3.620 3.960 0.021 0.000 0.248 143 G HA3 -0.352 3.620 3.960 0.021 0.000 0.248 143 G C -0.194 174.611 174.900 -0.158 0.000 0.979 143 G CA 0.175 45.243 45.100 -0.053 0.000 0.650 143 G HN 0.293 nan 8.290 nan 0.000 0.529 144 Y N -0.492 119.822 120.300 0.023 0.000 2.377 144 Y HA 0.556 5.119 4.550 0.022 0.000 0.339 144 Y C 0.544 176.456 175.900 0.019 0.000 1.011 144 Y CA -0.940 57.178 58.100 0.030 0.000 1.093 144 Y CB 2.238 40.718 38.460 0.033 0.000 1.201 144 Y HN 0.050 nan 8.280 nan 0.000 0.455 145 V N 5.080 125.076 119.914 0.136 0.000 2.389 145 V HA 0.192 4.325 4.120 0.021 0.000 0.264 145 V C -0.328 175.838 176.094 0.120 0.000 1.049 145 V CA -0.771 61.582 62.300 0.088 0.000 0.932 145 V CB 0.051 31.896 31.823 0.037 0.000 1.011 145 V HN 0.610 nan 8.190 nan 0.000 0.475 146 K N 4.355 124.814 120.400 0.098 0.000 2.265 146 K HA 0.758 5.091 4.320 0.021 0.000 0.267 146 K C -0.234 176.401 176.600 0.058 0.000 0.994 146 K CA -0.255 56.080 56.287 0.080 0.000 0.860 146 K CB 2.032 34.571 32.500 0.064 0.000 1.099 146 K HN 0.717 nan 8.250 nan 0.000 0.448 147 A N 3.213 126.069 122.820 0.059 0.000 2.337 147 A HA 0.516 4.848 4.320 0.021 0.000 0.329 147 A C -0.784 176.824 177.584 0.039 0.000 1.146 147 A CA -0.574 51.493 52.037 0.049 0.000 0.800 147 A CB 1.242 20.279 19.000 0.062 0.000 1.220 147 A HN 0.584 nan 8.150 nan 0.000 0.472 148 Q N -0.001 119.814 119.800 0.026 0.000 2.418 148 Q HA 0.607 4.959 4.340 0.021 0.000 0.282 148 Q C -2.018 173.983 176.000 0.000 0.000 1.044 148 Q CA -0.523 55.290 55.803 0.017 0.000 0.813 148 Q CB 2.415 31.159 28.738 0.010 0.000 1.428 148 Q HN 0.933 nan 8.270 nan 0.000 0.402 149 V N 1.052 120.959 119.914 -0.012 0.000 2.789 149 V HA 0.233 4.365 4.120 0.021 0.000 0.300 149 V C 0.281 176.327 176.094 -0.081 0.000 1.184 149 V CA 0.013 62.272 62.300 -0.068 0.000 0.930 149 V CB 2.303 34.047 31.823 -0.131 0.000 1.041 149 V HN 0.899 nan 8.190 nan 0.000 0.430 150 S N 3.686 119.344 115.700 -0.069 0.000 2.383 150 S HA 0.047 4.529 4.470 0.021 0.000 0.227 150 S C 0.449 175.011 174.600 -0.062 0.000 1.026 150 S CA 1.174 59.352 58.200 -0.037 0.000 0.981 150 S CB -0.095 63.090 63.200 -0.025 0.000 0.818 150 S HN 0.878 nan 8.310 nan 0.000 0.472 151 D N -0.588 119.708 120.400 -0.174 0.000 2.687 151 D HA 0.246 4.898 4.640 0.021 0.000 0.264 151 D C -0.161 175.841 176.300 -0.498 0.000 1.091 151 D CA -0.726 53.146 54.000 -0.213 0.000 1.123 151 D CB 0.983 41.727 40.800 -0.094 0.000 1.407 151 D HN -0.040 nan 8.370 nan 0.000 0.591 152 R N 0.512 120.825 120.500 -0.312 0.000 2.698 152 R HA 0.108 4.460 4.340 0.021 0.000 0.266 152 R C 0.117 176.297 176.300 -0.200 0.000 1.026 152 R CA -0.173 55.779 56.100 -0.247 0.000 1.102 152 R CB 0.215 30.493 30.300 -0.036 0.000 0.978 152 R HN 0.317 nan 8.270 nan 0.000 0.436 153 L N 2.761 123.893 121.223 -0.152 0.000 2.476 153 L HA 0.146 4.498 4.340 0.021 0.000 0.264 153 L C -0.236 176.596 176.870 -0.063 0.000 1.224 153 L CA -0.330 54.452 54.840 -0.096 0.000 0.821 153 L CB 0.785 42.809 42.059 -0.059 0.000 1.101 153 L HN 0.383 nan 8.230 nan 0.000 0.488 154 V N 0.582 120.467 119.914 -0.048 0.000 2.444 154 V HA 0.385 4.518 4.120 0.021 0.000 0.294 154 V C 0.580 176.658 176.094 -0.026 0.000 1.022 154 V CA -0.734 61.545 62.300 -0.035 0.000 0.850 154 V CB 1.320 33.124 31.823 -0.033 0.000 0.992 154 V HN 0.870 nan 8.190 nan 0.000 0.426 155 G N 2.380 111.165 108.800 -0.024 0.000 2.441 155 G HA2 0.490 4.462 3.960 0.021 0.000 0.243 155 G HA3 0.490 4.462 3.960 0.021 0.000 0.243 155 G C -0.139 174.751 174.900 -0.017 0.000 1.281 155 G CA 0.341 45.428 45.100 -0.021 0.000 0.854 155 G HN 0.789 nan 8.290 nan 0.000 0.560 156 T N 0.211 114.756 114.554 -0.015 0.000 2.718 156 T HA 0.441 4.804 4.350 0.021 0.000 0.306 156 T C -0.516 174.180 174.700 -0.007 0.000 1.485 156 T CA -0.842 61.252 62.100 -0.009 0.000 0.997 156 T CB 0.952 69.815 68.868 -0.008 0.000 1.504 156 T HN 0.585 nan 8.240 nan 0.000 0.497 157 R N 1.421 121.922 120.500 0.001 0.000 2.347 157 R HA 0.602 4.954 4.340 0.021 0.000 0.304 157 R C -0.552 175.751 176.300 0.006 0.000 1.072 157 R CA 0.089 56.194 56.100 0.009 0.000 0.980 157 R CB 0.184 30.495 30.300 0.019 0.000 0.986 157 R HN 0.409 nan 8.270 nan 0.000 0.448 158 I N 2.998 123.571 120.570 0.005 0.000 2.468 158 I HA 0.219 4.402 4.170 0.021 0.000 0.285 158 I C -0.781 175.341 176.117 0.008 0.000 1.039 158 I CA -0.958 60.343 61.300 0.003 0.000 1.074 158 I CB 2.161 40.159 38.000 -0.004 0.000 1.228 158 I HN 0.252 nan 8.210 nan 0.000 0.436 159 V N 7.226 127.146 119.914 0.010 0.000 2.294 159 V HA 0.362 4.495 4.120 0.021 0.000 0.272 159 V C 0.364 176.461 176.094 0.006 0.000 1.027 159 V CA -0.426 61.882 62.300 0.013 0.000 0.823 159 V CB 1.054 32.886 31.823 0.015 0.000 1.030 159 V HN 0.485 nan 8.190 nan 0.000 0.457 160 I N 4.908 125.479 120.570 0.002 0.000 2.436 160 I HA 0.114 4.297 4.170 0.021 0.000 0.289 160 I C 1.667 177.782 176.117 -0.002 0.000 1.083 160 I CA 0.016 61.313 61.300 -0.005 0.000 1.372 160 I CB 0.710 38.701 38.000 -0.015 0.000 1.408 160 I HN 0.763 nan 8.210 nan 0.000 0.516 161 E N 5.549 125.748 120.200 -0.002 0.000 2.268 161 E HA -0.157 4.205 4.350 0.021 0.000 0.195 161 E C 0.538 177.135 176.600 -0.006 0.000 0.995 161 E CA 0.681 57.080 56.400 -0.002 0.000 0.836 161 E CB 0.145 29.845 29.700 -0.001 0.000 0.763 161 E HN 0.624 nan 8.360 nan 0.000 0.491 162 K N 0.657 121.052 120.400 -0.009 0.000 2.328 162 K HA 0.333 4.665 4.320 0.021 0.000 0.246 162 K C -1.053 175.536 176.600 -0.018 0.000 0.955 162 K CA -0.834 55.444 56.287 -0.016 0.000 0.817 162 K CB 2.336 34.825 32.500 -0.018 0.000 1.208 162 K HN -0.114 nan 8.250 nan 0.000 0.432 163 V N 3.048 122.949 119.914 -0.022 0.000 2.415 163 V HA 0.193 4.326 4.120 0.021 0.000 0.267 163 V C -0.338 175.741 176.094 -0.026 0.000 1.042 163 V CA -0.020 62.269 62.300 -0.018 0.000 1.000 163 V CB 0.444 32.258 31.823 -0.016 0.000 1.015 163 V HN 0.737 nan 8.190 nan 0.000 0.478 164 S N 4.345 120.034 115.700 -0.018 0.000 2.707 164 S HA 0.408 4.890 4.470 0.021 0.000 0.303 164 S C 0.576 175.182 174.600 0.010 0.000 1.132 164 S CA -0.640 57.550 58.200 -0.016 0.000 1.046 164 S CB 1.844 65.022 63.200 -0.037 0.000 1.004 164 S HN 0.314 nan 8.310 nan 0.000 0.483 165 V N 5.494 125.439 119.914 0.051 0.000 2.261 165 V HA -0.026 4.106 4.120 0.021 0.000 0.246 165 V C 2.703 178.922 176.094 0.208 0.000 1.047 165 V CA 2.574 64.944 62.300 0.118 0.000 1.015 165 V CB -1.274 30.641 31.823 0.153 0.000 0.642 165 V HN 0.946 nan 8.190 nan 0.000 0.446 166 G N -0.458 108.475 108.800 0.222 0.000 2.446 166 G HA2 -0.237 3.735 3.960 0.021 0.000 0.217 166 G HA3 -0.237 3.735 3.960 0.021 0.000 0.217 166 G C 1.760 176.646 174.900 -0.022 0.000 1.168 166 G CA 1.156 46.455 45.100 0.332 0.000 0.771 166 G HN 0.625 nan 8.290 nan 0.000 0.551 167 A N 0.014 122.543 122.820 -0.486 0.000 1.930 167 A HA 0.018 4.350 4.320 0.021 0.000 0.217 167 A C 2.511 179.987 177.584 -0.180 0.000 1.175 167 A CA 2.365 54.035 52.037 -0.612 0.000 0.627 167 A CB -0.856 17.909 19.000 -0.391 0.000 0.815 167 A HN 0.296 nan 8.150 nan 0.000 0.443 168 T N 0.247 114.762 114.554 -0.065 0.000 2.788 168 T HA -0.066 4.297 4.350 0.021 0.000 0.268 168 T C 1.746 176.445 174.700 -0.001 0.000 1.044 168 T CA 1.453 63.541 62.100 -0.019 0.000 1.139 168 T CB -0.288 68.582 68.868 0.003 0.000 0.867 168 T HN 0.364 nan 8.240 nan 0.000 0.454 169 L N 0.287 121.542 121.223 0.054 0.000 2.131 169 L HA -0.007 4.346 4.340 0.021 0.000 0.206 169 L C 2.833 179.704 176.870 0.001 0.000 1.087 169 L CA 0.680 55.509 54.840 -0.020 0.000 0.767 169 L CB -0.332 41.640 42.059 -0.145 0.000 0.917 169 L HN 0.193 nan 8.230 nan 0.000 0.441 170 S N 0.200 116.003 115.700 0.172 0.000 2.348 170 S HA -0.141 4.342 4.470 0.021 0.000 0.221 170 S C 1.952 176.604 174.600 0.086 0.000 1.033 170 S CA 1.337 59.666 58.200 0.215 0.000 1.010 170 S CB -0.234 63.165 63.200 0.332 0.000 0.891 170 S HN 0.261 nan 8.310 nan 0.000 0.442 171 I N 1.306 121.898 120.570 0.037 0.000 2.163 171 I HA -0.268 3.914 4.170 0.021 0.000 0.243 171 I C 2.562 178.678 176.117 -0.002 0.000 1.085 171 I CA 1.433 62.740 61.300 0.012 0.000 1.347 171 I CB -0.360 37.633 38.000 -0.010 0.000 1.044 171 I HN 0.335 nan 8.210 nan 0.000 0.408 172 M N 0.319 119.910 119.600 -0.015 0.000 2.086 172 M HA -0.264 4.228 4.480 0.021 0.000 0.261 172 M C 2.475 178.760 176.300 -0.025 0.000 1.067 172 M CA 1.937 57.219 55.300 -0.029 0.000 1.116 172 M CB -0.029 32.546 32.600 -0.042 0.000 1.348 172 M HN 0.151 nan 8.290 nan 0.000 0.407 173 M N -0.196 119.392 119.600 -0.020 0.000 2.065 173 M HA -0.217 4.275 4.480 0.021 0.000 0.259 173 M C 2.337 178.641 176.300 0.007 0.000 1.069 173 M CA 2.099 57.394 55.300 -0.008 0.000 1.110 173 M CB -0.677 31.926 32.600 0.006 0.000 1.328 173 M HN 0.512 nan 8.290 nan 0.000 0.405 174 A N 0.119 122.952 122.820 0.022 0.000 1.933 174 A HA -0.059 4.274 4.320 0.021 0.000 0.218 174 A C 2.303 179.887 177.584 -0.000 0.000 1.175 174 A CA 1.856 53.906 52.037 0.021 0.000 0.628 174 A CB -0.935 18.085 19.000 0.035 0.000 0.814 174 A HN 0.549 nan 8.150 nan 0.000 0.444 175 A N -0.151 122.663 122.820 -0.009 0.000 2.070 175 A HA -0.074 4.259 4.320 0.021 0.000 0.220 175 A C 2.318 179.886 177.584 -0.027 0.000 1.159 175 A CA 2.232 54.257 52.037 -0.021 0.000 0.656 175 A CB -1.338 17.646 19.000 -0.027 0.000 0.800 175 A HN 0.818 nan 8.150 nan 0.000 0.453 176 T N -3.226 111.311 114.554 -0.029 0.000 2.929 176 T HA -0.010 4.352 4.350 0.021 0.000 0.271 176 T C 1.088 175.765 174.700 -0.037 0.000 1.085 176 T CA 1.447 63.523 62.100 -0.038 0.000 1.125 176 T CB -0.159 68.681 68.868 -0.046 0.000 0.874 176 T HN 0.124 nan 8.240 nan 0.000 0.494 177 L N 0.338 121.543 121.223 -0.029 0.000 2.906 177 L HA 0.625 4.977 4.340 0.021 0.000 0.255 177 L C 1.127 177.986 176.870 -0.018 0.000 1.166 177 L CA -0.308 54.516 54.840 -0.026 0.000 0.977 177 L CB -0.071 41.971 42.059 -0.028 0.000 1.313 177 L HN 0.373 nan 8.230 nan 0.000 0.549 178 A N -0.303 122.504 122.820 -0.022 0.000 2.304 178 A HA 0.447 4.780 4.320 0.021 0.000 0.271 178 A C 0.157 177.726 177.584 -0.025 0.000 1.091 178 A CA -0.308 51.714 52.037 -0.026 0.000 0.812 178 A CB 0.352 19.335 19.000 -0.027 0.000 1.056 178 A HN 0.068 nan 8.150 nan 0.000 0.489 179 K N 0.540 120.924 120.400 -0.027 0.000 2.297 179 K HA 0.521 4.853 4.320 0.021 0.000 0.286 179 K C 0.691 177.278 176.600 -0.021 0.000 1.053 179 K CA 1.375 57.648 56.287 -0.023 0.000 0.940 179 K CB -0.005 32.481 32.500 -0.023 0.000 1.019 179 K HN 1.927 nan 8.250 nan 0.000 0.475 180 G N 2.048 110.837 108.800 -0.019 0.000 2.545 180 G HA2 -0.190 3.782 3.960 0.021 0.000 0.216 180 G HA3 -0.190 3.782 3.960 0.021 0.000 0.216 180 G C -0.931 173.957 174.900 -0.020 0.000 1.314 180 G CA -0.325 44.764 45.100 -0.018 0.000 0.906 180 G HN 0.688 nan 8.290 nan 0.000 0.563 181 T N 0.981 115.523 114.554 -0.019 0.000 2.829 181 T HA 0.703 5.065 4.350 0.021 0.000 0.280 181 T C -0.020 174.665 174.700 -0.026 0.000 0.999 181 T CA 0.255 62.341 62.100 -0.024 0.000 0.983 181 T CB 1.690 70.546 68.868 -0.021 0.000 0.968 181 T HN 0.766 nan 8.240 nan 0.000 0.446 182 T N 2.274 116.806 114.554 -0.035 0.000 2.888 182 T HA 0.630 4.992 4.350 0.021 0.000 0.284 182 T C -0.607 174.058 174.700 -0.058 0.000 1.017 182 T CA -0.545 61.533 62.100 -0.037 0.000 1.022 182 T CB 1.279 70.126 68.868 -0.036 0.000 1.013 182 T HN 0.334 nan 8.240 nan 0.000 0.465 183 V N 3.739 123.621 119.914 -0.054 0.000 2.443 183 V HA 0.437 4.569 4.120 0.021 0.000 0.293 183 V C -0.905 175.152 176.094 -0.062 0.000 1.021 183 V CA -0.799 61.447 62.300 -0.090 0.000 0.848 183 V CB 1.400 33.201 31.823 -0.036 0.000 0.998 183 V HN 0.724 nan 8.190 nan 0.000 0.424 184 I N 4.969 125.484 120.570 -0.091 0.000 2.307 184 I HA 0.385 4.567 4.170 0.021 0.000 0.287 184 I C 0.412 176.526 176.117 -0.006 0.000 1.054 184 I CA -0.089 61.187 61.300 -0.041 0.000 1.218 184 I CB 0.938 38.911 38.000 -0.044 0.000 1.398 184 I HN 0.501 nan 8.210 nan 0.000 0.475 185 E N 5.283 125.508 120.200 0.042 0.000 2.277 185 E HA 0.207 4.569 4.350 0.021 0.000 0.274 185 E C 0.465 177.093 176.600 0.047 0.000 1.022 185 E CA -0.360 56.093 56.400 0.089 0.000 0.853 185 E CB 0.899 30.655 29.700 0.094 0.000 1.086 185 E HN 0.606 nan 8.360 nan 0.000 0.397 186 N N -0.179 118.551 118.700 0.050 0.000 2.782 186 N HA -0.221 4.532 4.740 0.021 0.000 0.251 186 N C -0.503 175.019 175.510 0.020 0.000 1.101 186 N CA 0.213 53.280 53.050 0.028 0.000 0.764 186 N CB -0.411 38.086 38.487 0.016 0.000 1.122 186 N HN 0.582 nan 8.380 nan 0.000 0.561 187 A N 0.409 123.244 122.820 0.024 0.000 2.466 187 A HA 0.559 4.891 4.320 0.021 0.000 0.238 187 A C 0.917 178.514 177.584 0.022 0.000 1.074 187 A CA 0.566 52.612 52.037 0.014 0.000 0.774 187 A CB 0.430 19.435 19.000 0.007 0.000 1.015 187 A HN 0.559 nan 8.150 nan 0.000 0.498 188 A N 1.247 124.080 122.820 0.020 0.000 2.386 188 A HA 0.487 4.819 4.320 0.021 0.000 0.248 188 A C 0.908 178.519 177.584 0.045 0.000 1.082 188 A CA -0.195 51.862 52.037 0.033 0.000 0.789 188 A CB 0.110 19.131 19.000 0.035 0.000 1.025 188 A HN 0.835 nan 8.150 nan 0.000 0.490 189 R N 0.057 120.603 120.500 0.075 0.000 2.397 189 R HA 0.131 4.483 4.340 0.021 0.000 0.241 189 R C -0.435 175.924 176.300 0.099 0.000 0.914 189 R CA -0.158 56.004 56.100 0.104 0.000 1.071 189 R CB 0.179 30.566 30.300 0.145 0.000 1.116 189 R HN 0.778 nan 8.270 nan 0.000 0.524 190 E N 1.357 121.577 120.200 0.033 0.000 2.604 190 E HA -0.104 4.258 4.350 0.021 0.000 0.267 190 E C -1.688 174.794 176.600 -0.197 0.000 0.970 190 E CA -0.629 55.677 56.400 -0.156 0.000 0.956 190 E CB 0.365 30.023 29.700 -0.070 0.000 0.939 190 E HN -0.068 nan 8.360 nan 0.000 0.465 191 P HA -0.155 nan 4.420 nan 0.000 0.218 191 P C 0.297 177.540 177.300 -0.095 0.000 1.148 191 P CA 1.141 64.123 63.100 -0.196 0.000 0.822 191 P CB 0.297 31.858 31.700 -0.231 0.000 0.784 192 E N -0.960 119.187 120.200 -0.089 0.000 2.204 192 E HA -0.083 4.279 4.350 0.021 0.000 0.194 192 E C 1.886 178.453 176.600 -0.055 0.000 0.989 192 E CA 0.747 57.116 56.400 -0.052 0.000 0.824 192 E CB -0.840 28.842 29.700 -0.029 0.000 0.756 192 E HN 0.302 nan 8.360 nan 0.000 0.477 193 I N -0.241 120.299 120.570 -0.050 0.000 2.353 193 I HA -0.190 3.993 4.170 0.021 0.000 0.248 193 I C 1.884 177.981 176.117 -0.034 0.000 1.119 193 I CA 0.509 61.781 61.300 -0.046 0.000 1.417 193 I CB -0.087 37.900 38.000 -0.023 0.000 1.078 193 I HN 0.004 nan 8.210 nan 0.000 0.421 194 V N 0.799 120.700 119.914 -0.022 0.000 2.343 194 V HA -0.312 3.820 4.120 0.021 0.000 0.247 194 V C 2.160 178.264 176.094 0.016 0.000 1.051 194 V CA 2.264 64.564 62.300 -0.001 0.000 1.036 194 V CB -0.582 31.244 31.823 0.005 0.000 0.654 194 V HN 0.412 nan 8.190 nan 0.000 0.451 195 D N -0.309 120.104 120.400 0.020 0.000 2.144 195 D HA -0.142 4.511 4.640 0.021 0.000 0.200 195 D C 2.223 178.537 176.300 0.024 0.000 0.978 195 D CA 1.690 55.734 54.000 0.074 0.000 0.833 195 D CB -0.066 40.787 40.800 0.089 0.000 0.961 195 D HN 0.381 nan 8.370 nan 0.000 0.470 196 T N -0.494 114.038 114.554 -0.036 0.000 2.777 196 T HA -0.072 4.290 4.350 0.021 0.000 0.266 196 T C 1.918 176.625 174.700 0.011 0.000 1.040 196 T CA 1.340 63.407 62.100 -0.055 0.000 1.141 196 T CB -0.415 68.375 68.868 -0.129 0.000 0.868 196 T HN 0.227 nan 8.240 nan 0.000 0.444 197 A N 1.926 124.739 122.820 -0.012 0.000 1.933 197 A HA -0.151 4.182 4.320 0.021 0.000 0.218 197 A C 2.102 179.681 177.584 -0.009 0.000 1.175 197 A CA 1.641 53.669 52.037 -0.015 0.000 0.628 197 A CB -0.557 18.432 19.000 -0.018 0.000 0.814 197 A HN 0.343 nan 8.150 nan 0.000 0.444 198 D N -1.128 119.284 120.400 0.021 0.000 2.144 198 D HA -0.114 4.539 4.640 0.021 0.000 0.200 198 D C 1.613 177.914 176.300 0.001 0.000 0.978 198 D CA 1.197 55.223 54.000 0.044 0.000 0.833 198 D CB -0.420 40.461 40.800 0.134 0.000 0.961 198 D HN 0.484 nan 8.370 nan 0.000 0.470 199 F N 1.643 121.422 119.950 -0.285 0.000 2.075 199 F HA -0.135 4.405 4.527 0.021 0.000 0.297 199 F C 2.134 177.806 175.800 -0.214 0.000 1.113 199 F CA 1.173 58.896 58.000 -0.460 0.000 1.218 199 F CB -0.473 38.130 39.000 -0.663 0.000 0.984 199 F HN -0.140 nan 8.300 nan 0.000 0.472 200 L N 0.305 121.377 121.223 -0.252 0.000 2.083 200 L HA -0.262 4.090 4.340 0.021 0.000 0.209 200 L C 2.240 178.960 176.870 -0.251 0.000 1.083 200 L CA 1.299 55.955 54.840 -0.307 0.000 0.752 200 L CB -0.891 41.101 42.059 -0.112 0.000 0.899 200 L HN 0.197 nan 8.230 nan 0.000 0.433 201 N N 0.456 119.062 118.700 -0.158 0.000 2.166 201 N HA -0.159 4.593 4.740 0.021 0.000 0.186 201 N C 1.629 177.064 175.510 -0.126 0.000 1.019 201 N CA 1.137 54.120 53.050 -0.111 0.000 0.856 201 N CB -0.129 38.322 38.487 -0.059 0.000 0.993 201 N HN 0.346 nan 8.380 nan 0.000 0.426 202 K N 0.070 120.377 120.400 -0.156 0.000 2.442 202 K HA 0.076 4.409 4.320 0.021 0.000 0.198 202 K C 1.186 177.678 176.600 -0.180 0.000 1.042 202 K CA 0.634 56.842 56.287 -0.130 0.000 0.958 202 K CB 0.045 32.492 32.500 -0.089 0.000 0.766 202 K HN 0.243 nan 8.250 nan 0.000 0.474 203 M N -0.840 118.604 119.600 -0.260 0.000 2.356 203 M HA 0.149 4.641 4.480 0.021 0.000 0.262 203 M C 0.607 176.813 176.300 -0.157 0.000 1.097 203 M CA 0.206 55.364 55.300 -0.237 0.000 0.991 203 M CB 1.348 33.735 32.600 -0.356 0.000 1.450 203 M HN 0.369 nan 8.290 nan 0.000 0.495 204 G N 0.562 109.286 108.800 -0.127 0.000 2.192 204 G HA2 -0.135 3.837 3.960 0.021 0.000 0.193 204 G HA3 -0.135 3.837 3.960 0.021 0.000 0.193 204 G C 0.249 175.099 174.900 -0.084 0.000 0.999 204 G CA -0.122 44.924 45.100 -0.091 0.000 0.659 204 G HN 0.604 nan 8.290 nan 0.000 0.503 205 A N -0.057 122.702 122.820 -0.101 0.000 2.346 205 A HA 0.692 5.024 4.320 0.021 0.000 0.255 205 A C 0.568 178.114 177.584 -0.064 0.000 1.113 205 A CA 0.768 52.755 52.037 -0.083 0.000 0.798 205 A CB 0.307 19.251 19.000 -0.094 0.000 1.073 205 A HN 0.466 nan 8.150 nan 0.000 0.502 206 K N 0.594 120.962 120.400 -0.054 0.000 2.827 206 K HA 0.409 4.741 4.320 0.021 0.000 0.186 206 K C -1.585 174.989 176.600 -0.043 0.000 1.093 206 K CA 0.308 56.569 56.287 -0.043 0.000 0.993 206 K CB 0.858 33.336 32.500 -0.037 0.000 1.199 206 K HN 0.568 nan 8.250 nan 0.000 0.598 207 I N 1.643 122.187 120.570 -0.044 0.000 2.404 207 I HA 0.336 4.518 4.170 0.021 0.000 0.293 207 I C 0.237 176.333 176.117 -0.036 0.000 0.992 207 I CA -0.616 60.657 61.300 -0.045 0.000 1.149 207 I CB 1.959 39.932 38.000 -0.045 0.000 1.315 207 I HN 0.341 nan 8.210 nan 0.000 0.446 208 T N 0.561 115.090 114.554 -0.041 0.000 2.906 208 T HA 0.685 5.047 4.350 0.021 0.000 0.295 208 T C 0.571 175.249 174.700 -0.036 0.000 1.075 208 T CA -0.144 61.940 62.100 -0.027 0.000 1.005 208 T CB 1.894 70.751 68.868 -0.019 0.000 1.136 208 T HN 1.016 nan 8.240 nan 0.000 0.498 209 G N 0.394 109.189 108.800 -0.009 0.000 2.176 209 G HA2 0.043 4.015 3.960 0.021 0.000 0.253 209 G HA3 0.043 4.015 3.960 0.021 0.000 0.253 209 G C 0.452 175.355 174.900 0.004 0.000 0.979 209 G CA -0.041 45.061 45.100 0.003 0.000 0.641 209 G HN 1.665 nan 8.290 nan 0.000 0.530 210 A N -0.091 122.726 122.820 -0.005 0.000 2.546 210 A HA 0.612 4.945 4.320 0.021 0.000 0.243 210 A C 2.003 179.598 177.584 0.019 0.000 1.063 210 A CA 2.224 54.261 52.037 -0.000 0.000 0.757 210 A CB -0.067 18.929 19.000 -0.006 0.000 0.991 210 A HN 2.419 nan 8.150 nan 0.000 0.503 211 G N 1.042 109.859 108.800 0.028 0.000 2.259 211 G HA2 -0.123 3.849 3.960 0.021 0.000 0.217 211 G HA3 -0.123 3.849 3.960 0.021 0.000 0.217 211 G C 0.631 175.569 174.900 0.063 0.000 1.001 211 G CA 0.779 45.909 45.100 0.051 0.000 0.627 211 G HN 2.172 nan 8.290 nan 0.000 0.501 212 S N -0.351 115.381 115.700 0.052 0.000 2.767 212 S HA 0.814 5.296 4.470 0.021 0.000 0.300 212 S C 1.238 175.876 174.600 0.062 0.000 1.123 212 S CA 0.451 58.687 58.200 0.061 0.000 0.992 212 S CB 1.910 65.154 63.200 0.073 0.000 1.138 212 S HN 1.657 nan 8.310 nan 0.000 0.550 213 A N -0.158 122.705 122.820 0.073 0.000 2.251 213 A HA 0.241 4.573 4.320 0.021 0.000 0.209 213 A C 0.524 178.179 177.584 0.118 0.000 1.187 213 A CA 0.430 52.510 52.037 0.071 0.000 0.823 213 A CB -0.941 18.091 19.000 0.054 0.000 0.846 213 A HN 0.905 nan 8.150 nan 0.000 0.486 214 H N 0.338 119.411 119.070 0.004 0.000 2.866 214 H HA 0.506 5.074 4.556 0.020 0.000 0.287 214 H C -1.131 174.197 175.328 0.001 0.000 1.106 214 H CA -1.031 55.018 56.048 0.001 0.000 1.396 214 H CB 0.082 29.844 29.762 0.000 0.000 1.469 214 H HN 0.033 nan 8.280 nan 0.000 0.500 215 I N 4.577 125.003 120.570 -0.241 0.000 2.359 215 I HA 0.279 4.461 4.170 0.021 0.000 0.294 215 I C 0.192 176.121 176.117 -0.313 0.000 0.987 215 I CA -0.443 60.726 61.300 -0.219 0.000 1.225 215 I CB 1.414 39.349 38.000 -0.108 0.000 1.366 215 I HN 0.577 nan 8.210 nan 0.000 0.466 216 T N 7.306 121.718 114.554 -0.238 0.000 2.812 216 T HA 0.708 5.070 4.350 0.021 0.000 0.282 216 T C -0.095 174.544 174.700 -0.103 0.000 0.990 216 T CA -0.299 61.689 62.100 -0.186 0.000 0.960 216 T CB 1.407 70.180 68.868 -0.158 0.000 0.948 216 T HN 0.268 nan 8.240 nan 0.000 0.438 217 I N 2.404 122.925 120.570 -0.082 0.000 2.447 217 I HA 0.352 4.534 4.170 0.021 0.000 0.287 217 I C 0.065 176.154 176.117 -0.047 0.000 1.023 217 I CA -0.705 60.559 61.300 -0.059 0.000 1.083 217 I CB 2.173 40.140 38.000 -0.055 0.000 1.245 217 I HN 0.558 nan 8.210 nan 0.000 0.434 218 E N 5.547 125.722 120.200 -0.040 0.000 2.035 218 E HA 0.426 4.788 4.350 0.021 0.000 0.271 218 E C 0.271 176.851 176.600 -0.033 0.000 0.953 218 E CA -0.613 55.768 56.400 -0.033 0.000 0.777 218 E CB 1.065 30.748 29.700 -0.028 0.000 1.104 218 E HN 0.812 nan 8.360 nan 0.000 0.408 219 G N 2.617 111.399 108.800 -0.031 0.000 2.474 219 G HA2 0.252 4.225 3.960 0.021 0.000 0.233 219 G HA3 0.252 4.225 3.960 0.021 0.000 0.233 219 G C 0.055 174.937 174.900 -0.030 0.000 1.278 219 G CA 0.190 45.272 45.100 -0.030 0.000 0.861 219 G HN 0.494 nan 8.290 nan 0.000 0.567 220 V N -0.695 119.200 119.914 -0.033 0.000 3.102 220 V HA 0.607 4.739 4.120 0.021 0.000 0.312 220 V C 0.917 176.992 176.094 -0.031 0.000 1.135 220 V CA -0.616 61.665 62.300 -0.033 0.000 1.022 220 V CB 2.086 33.885 31.823 -0.041 0.000 1.056 220 V HN 0.681 nan 8.190 nan 0.000 0.436 221 E N 2.137 122.320 120.200 -0.029 0.000 2.051 221 E HA -0.103 4.260 4.350 0.021 0.000 0.192 221 E C 0.645 177.220 176.600 -0.040 0.000 0.991 221 E CA 1.534 57.918 56.400 -0.026 0.000 0.799 221 E CB -0.292 29.395 29.700 -0.022 0.000 0.748 221 E HN 0.904 nan 8.360 nan 0.000 0.449 222 R N -0.743 119.728 120.500 -0.049 0.000 2.692 222 R HA 0.622 4.975 4.340 0.021 0.000 0.269 222 R C -0.985 175.275 176.300 -0.067 0.000 1.030 222 R CA -0.766 55.295 56.100 -0.064 0.000 0.882 222 R CB 0.954 31.216 30.300 -0.063 0.000 1.250 222 R HN -0.078 nan 8.270 nan 0.000 0.465 223 L N 1.365 122.541 121.223 -0.078 0.000 2.331 223 L HA 0.506 4.858 4.340 0.021 0.000 0.275 223 L C 0.951 177.773 176.870 -0.081 0.000 1.022 223 L CA -0.722 54.064 54.840 -0.090 0.000 0.812 223 L CB 2.074 44.066 42.059 -0.111 0.000 1.257 223 L HN 1.054 nan 8.230 nan 0.000 0.435 224 T N -0.940 113.561 114.554 -0.088 0.000 3.244 224 T HA 0.569 4.932 4.350 0.021 0.000 0.186 224 T C 0.448 175.103 174.700 -0.075 0.000 0.768 224 T CA 0.268 62.328 62.100 -0.068 0.000 2.211 224 T CB 0.393 69.226 68.868 -0.059 0.000 2.114 224 T HN 0.712 nan 8.240 nan 0.000 0.420 225 G N -0.873 107.876 108.800 -0.085 0.000 2.606 225 G HA2 0.573 4.545 3.960 0.021 0.000 0.300 225 G HA3 0.573 4.545 3.960 0.021 0.000 0.300 225 G C -0.968 173.880 174.900 -0.085 0.000 1.360 225 G CA -0.350 44.704 45.100 -0.077 0.000 0.783 225 G HN 1.589 nan 8.290 nan 0.000 0.484 226 C N -1.784 117.494 119.300 -0.036 0.000 3.209 226 C HA 0.832 5.305 4.460 0.021 0.000 0.353 226 C C -1.346 173.698 174.990 0.090 0.000 1.436 226 C CA -0.842 58.176 59.018 -0.001 0.000 1.186 226 C CB 1.065 28.766 27.740 -0.064 0.000 1.550 226 C HN 1.128 nan 8.230 nan 0.000 0.435 227 E N 0.424 120.691 120.200 0.111 0.000 2.199 227 E HA 0.689 5.052 4.350 0.021 0.000 0.269 227 E C -1.554 175.181 176.600 0.226 0.000 0.899 227 E CA -0.168 56.316 56.400 0.141 0.000 0.772 227 E CB 1.373 31.120 29.700 0.079 0.000 1.155 227 E HN 0.799 nan 8.360 nan 0.000 0.408 228 H N 1.260 120.406 119.070 0.127 0.000 2.865 228 H HA 0.326 4.894 4.556 0.020 0.000 0.362 228 H C -1.691 173.672 175.328 0.060 0.000 1.114 228 H CA -0.465 55.662 56.048 0.131 0.000 1.208 228 H CB 1.983 31.918 29.762 0.289 0.000 1.727 228 H HN 0.314 nan 8.280 nan 0.000 0.534 229 S N 4.194 119.617 115.700 -0.462 0.000 2.422 229 S HA 0.377 4.859 4.470 0.021 0.000 0.308 229 S C -0.588 173.755 174.600 -0.428 0.000 1.097 229 S CA -0.711 57.306 58.200 -0.306 0.000 1.099 229 S CB 0.066 63.146 63.200 -0.201 0.000 0.976 229 S HN 0.495 nan 8.310 nan 0.000 0.471 230 V N 5.644 125.466 119.914 -0.153 0.000 2.673 230 V HA 0.078 4.210 4.120 0.021 0.000 0.303 230 V C 0.999 177.063 176.094 -0.050 0.000 1.046 230 V CA -0.258 62.016 62.300 -0.043 0.000 1.126 230 V CB 1.061 32.882 31.823 -0.004 0.000 0.934 230 V HN 0.724 nan 8.190 nan 0.000 0.487 231 V N 7.950 127.861 119.914 -0.005 0.000 2.763 231 V HA 0.147 4.279 4.120 0.021 0.000 0.306 231 V C -1.854 174.238 176.094 -0.004 0.000 1.059 231 V CA -1.113 61.184 62.300 -0.006 0.000 1.138 231 V CB 1.126 32.957 31.823 0.014 0.000 0.940 231 V HN 0.867 nan 8.190 nan 0.000 0.489 232 P HA 0.008 nan 4.420 nan 0.000 0.266 232 P C -0.828 176.481 177.300 0.016 0.000 1.193 232 P CA 0.188 63.297 63.100 0.014 0.000 0.770 232 P CB 0.257 31.969 31.700 0.020 0.000 0.836 233 D N 2.886 123.304 120.400 0.030 0.000 2.352 233 D HA 0.001 4.653 4.640 0.021 0.000 0.245 233 D C 1.382 177.703 176.300 0.036 0.000 1.224 233 D CA -0.138 53.876 54.000 0.024 0.000 0.879 233 D CB 0.512 41.330 40.800 0.029 0.000 1.057 233 D HN 0.332 nan 8.370 nan 0.000 0.491 234 R N 3.325 123.833 120.500 0.013 0.000 2.120 234 R HA -0.148 4.204 4.340 0.021 0.000 0.234 234 R C 1.385 177.699 176.300 0.024 0.000 1.123 234 R CA 0.795 56.906 56.100 0.018 0.000 0.975 234 R CB -0.289 30.006 30.300 -0.008 0.000 0.866 234 R HN 0.313 nan 8.270 nan 0.000 0.446 235 I N 1.778 122.354 120.570 0.011 0.000 2.353 235 I HA -0.136 4.047 4.170 0.021 0.000 0.248 235 I C 2.671 178.821 176.117 0.055 0.000 1.119 235 I CA 1.364 62.675 61.300 0.018 0.000 1.417 235 I CB -0.376 37.618 38.000 -0.011 0.000 1.078 235 I HN 0.303 nan 8.210 nan 0.000 0.421 236 E N 0.123 120.365 120.200 0.071 0.000 2.072 236 E HA -0.190 4.172 4.350 0.021 0.000 0.191 236 E C 2.021 178.696 176.600 0.125 0.000 0.985 236 E CA 1.682 58.152 56.400 0.117 0.000 0.801 236 E CB 0.044 29.864 29.700 0.201 0.000 0.750 236 E HN 0.417 nan 8.360 nan 0.000 0.452 237 T N -0.061 114.589 114.554 0.159 0.000 2.674 237 T HA -0.136 4.226 4.350 0.021 0.000 0.265 237 T C 1.762 176.545 174.700 0.138 0.000 1.039 237 T CA 1.297 63.508 62.100 0.186 0.000 1.150 237 T CB -0.775 68.168 68.868 0.125 0.000 0.864 237 T HN 0.417 nan 8.240 nan 0.000 0.427 238 G N 1.178 110.032 108.800 0.089 0.000 2.440 238 G HA2 -0.254 3.719 3.960 0.021 0.000 0.218 238 G HA3 -0.254 3.719 3.960 0.021 0.000 0.218 238 G C 1.726 176.655 174.900 0.049 0.000 1.154 238 G CA 1.582 46.738 45.100 0.093 0.000 0.767 238 G HN 0.471 nan 8.290 nan 0.000 0.552 239 T N 1.040 115.574 114.554 -0.033 0.000 2.720 239 T HA -0.096 4.266 4.350 0.021 0.000 0.268 239 T C 2.026 176.580 174.700 -0.244 0.000 1.037 239 T CA 1.190 63.178 62.100 -0.187 0.000 1.144 239 T CB -0.298 68.369 68.868 -0.334 0.000 0.864 239 T HN 0.215 nan 8.240 nan 0.000 0.444 240 F N 0.813 120.778 119.950 0.025 0.000 2.293 240 F HA 0.231 4.772 4.527 0.022 0.000 0.297 240 F C 2.052 177.850 175.800 -0.004 0.000 1.089 240 F CA 0.031 58.032 58.000 0.003 0.000 1.377 240 F CB -0.725 38.285 39.000 0.017 0.000 1.051 240 F HN 0.087 nan 8.300 nan 0.000 0.511 241 L N -0.693 120.627 121.223 0.161 0.000 2.093 241 L HA -0.213 4.139 4.340 0.021 0.000 0.208 241 L C 2.379 179.264 176.870 0.024 0.000 1.085 241 L CA 0.691 55.588 54.840 0.094 0.000 0.755 241 L CB -0.485 41.630 42.059 0.092 0.000 0.904 241 L HN 0.096 nan 8.230 nan 0.000 0.435 242 I N 0.169 120.723 120.570 -0.028 0.000 2.394 242 I HA -0.216 3.966 4.170 0.021 0.000 0.251 242 I C 2.773 178.842 176.117 -0.081 0.000 1.136 242 I CA 1.336 62.559 61.300 -0.129 0.000 1.425 242 I CB -1.078 36.800 38.000 -0.204 0.000 1.079 242 I HN 0.170 nan 8.210 nan 0.000 0.425 243 A N 0.777 123.586 122.820 -0.020 0.000 1.940 243 A HA -0.160 4.172 4.320 0.021 0.000 0.219 243 A C 2.534 180.124 177.584 0.010 0.000 1.176 243 A CA 2.002 54.045 52.037 0.010 0.000 0.631 243 A CB -0.589 18.472 19.000 0.102 0.000 0.814 243 A HN 0.420 nan 8.150 nan 0.000 0.446 244 A N -0.436 122.397 122.820 0.021 0.000 1.898 244 A HA 0.314 4.646 4.320 0.021 0.000 0.214 244 A C 2.479 180.057 177.584 -0.009 0.000 1.183 244 A CA 1.624 53.668 52.037 0.012 0.000 0.622 244 A CB -0.952 18.062 19.000 0.024 0.000 0.824 244 A HN 1.030 nan 8.150 nan 0.000 0.444 245 A N 0.697 123.500 122.820 -0.029 0.000 1.978 245 A HA -0.099 4.233 4.320 0.021 0.000 0.220 245 A C 2.033 179.585 177.584 -0.055 0.000 1.170 245 A CA 1.559 53.567 52.037 -0.048 0.000 0.636 245 A CB -0.785 18.160 19.000 -0.092 0.000 0.810 245 A HN 0.987 nan 8.150 nan 0.000 0.448 246 I N -2.814 117.720 120.570 -0.061 0.000 3.419 246 I HA 0.076 4.259 4.170 0.021 0.000 0.286 246 I C 1.467 177.568 176.117 -0.027 0.000 1.268 246 I CA 1.266 62.535 61.300 -0.051 0.000 1.414 246 I CB 0.154 38.117 38.000 -0.062 0.000 1.074 246 I HN 0.246 nan 8.210 nan 0.000 0.457 247 S N -0.197 115.492 115.700 -0.018 0.000 2.603 247 S HA 0.428 4.910 4.470 0.021 0.000 0.232 247 S C 1.530 176.128 174.600 -0.004 0.000 1.016 247 S CA 0.211 58.406 58.200 -0.008 0.000 0.976 247 S CB 0.423 63.622 63.200 -0.003 0.000 0.921 247 S HN 0.711 nan 8.310 nan 0.000 0.516 248 G N 0.810 109.607 108.800 -0.006 0.000 2.168 248 G HA2 -0.151 3.822 3.960 0.021 0.000 0.257 248 G HA3 -0.151 3.822 3.960 0.021 0.000 0.257 248 G C 0.554 175.455 174.900 0.001 0.000 0.997 248 G CA 0.130 45.228 45.100 -0.002 0.000 0.708 248 G HN 1.060 nan 8.290 nan 0.000 0.520 249 G N -1.628 107.173 108.800 0.002 0.000 2.510 249 G HA2 0.478 4.451 3.960 0.021 0.000 0.280 249 G HA3 0.478 4.451 3.960 0.021 0.000 0.280 249 G C 0.127 175.031 174.900 0.006 0.000 1.386 249 G CA 0.216 45.318 45.100 0.004 0.000 1.047 249 G HN 1.349 nan 8.290 nan 0.000 0.527 250 C N -0.212 119.092 119.300 0.007 0.000 2.432 250 C HA 0.684 5.156 4.460 0.021 0.000 0.334 250 C C -0.672 174.323 174.990 0.008 0.000 1.155 250 C CA -0.501 58.522 59.018 0.008 0.000 1.335 250 C CB -0.065 27.679 27.740 0.005 0.000 1.964 250 C HN 0.466 nan 8.230 nan 0.000 0.444 251 V N 6.274 126.197 119.914 0.016 0.000 2.680 251 V HA 0.631 4.764 4.120 0.021 0.000 0.309 251 V C -0.433 175.670 176.094 0.015 0.000 1.052 251 V CA -0.460 61.848 62.300 0.013 0.000 0.908 251 V CB 2.167 34.012 31.823 0.037 0.000 1.001 251 V HN 0.683 nan 8.190 nan 0.000 0.431 252 V N 2.783 122.695 119.914 -0.003 0.000 2.378 252 V HA 0.352 4.484 4.120 0.021 0.000 0.288 252 V C -0.215 175.873 176.094 -0.009 0.000 1.016 252 V CA -0.525 61.775 62.300 -0.000 0.000 0.840 252 V CB 1.431 33.248 31.823 -0.009 0.000 0.994 252 V HN 0.957 nan 8.190 nan 0.000 0.431 253 C N 5.499 124.808 119.300 0.016 0.000 2.285 253 C HA 0.501 4.974 4.460 0.021 0.000 0.335 253 C C 0.326 175.325 174.990 0.015 0.000 1.267 253 C CA -0.853 58.178 59.018 0.022 0.000 1.762 253 C CB 0.300 28.086 27.740 0.077 0.000 2.365 253 C HN 0.774 nan 8.230 nan 0.000 0.527 254 Q N 1.788 121.587 119.800 -0.001 0.000 2.230 254 Q HA 0.266 4.618 4.340 0.021 0.000 0.248 254 Q C 0.094 176.102 176.000 0.013 0.000 0.915 254 Q CA -0.144 55.660 55.803 0.001 0.000 0.900 254 Q CB 0.581 29.311 28.738 -0.013 0.000 1.229 254 Q HN 0.859 nan 8.270 nan 0.000 0.439 255 N N -0.416 118.291 118.700 0.012 0.000 2.756 255 N HA -0.159 4.594 4.740 0.021 0.000 0.248 255 N C -0.760 174.764 175.510 0.023 0.000 1.062 255 N CA 0.879 53.938 53.050 0.014 0.000 0.696 255 N CB -1.137 37.357 38.487 0.012 0.000 0.946 255 N HN 0.768 nan 8.380 nan 0.000 0.548 256 T N -2.763 111.807 114.554 0.027 0.000 2.936 256 T HA 0.482 4.844 4.350 0.021 0.000 0.282 256 T C 0.029 174.745 174.700 0.027 0.000 1.003 256 T CA -0.876 61.245 62.100 0.035 0.000 1.005 256 T CB 2.517 71.412 68.868 0.045 0.000 1.097 256 T HN 0.250 nan 8.240 nan 0.000 0.532 257 K N 0.241 120.659 120.400 0.029 0.000 2.339 257 K HA 0.619 4.951 4.320 0.021 0.000 0.264 257 K C 1.225 177.844 176.600 0.031 0.000 0.986 257 K CA -0.714 55.587 56.287 0.024 0.000 0.866 257 K CB 0.913 33.424 32.500 0.018 0.000 1.103 257 K HN 0.727 nan 8.250 nan 0.000 0.441 258 A N 3.595 126.433 122.820 0.030 0.000 1.881 258 A HA -0.239 4.093 4.320 0.021 0.000 0.219 258 A C 1.159 178.768 177.584 0.040 0.000 1.215 258 A CA 2.353 54.410 52.037 0.034 0.000 0.648 258 A CB -0.613 18.405 19.000 0.029 0.000 0.832 258 A HN 0.946 nan 8.150 nan 0.000 0.455 259 D N -1.031 119.395 120.400 0.043 0.000 2.370 259 D HA 0.025 4.677 4.640 0.021 0.000 0.230 259 D C 1.002 177.352 176.300 0.083 0.000 1.143 259 D CA 0.972 55.005 54.000 0.054 0.000 0.834 259 D CB -0.863 39.968 40.800 0.051 0.000 0.944 259 D HN 0.447 nan 8.370 nan 0.000 0.504 260 T N -2.951 111.648 114.554 0.076 0.000 3.069 260 T HA 0.205 4.568 4.350 0.021 0.000 0.252 260 T C 1.175 175.946 174.700 0.119 0.000 1.053 260 T CA -0.222 61.938 62.100 0.101 0.000 0.964 260 T CB -0.161 68.718 68.868 0.018 0.000 1.005 260 T HN 0.186 nan 8.240 nan 0.000 0.532 261 L N 0.855 122.124 121.223 0.077 0.000 3.168 261 L HA 0.344 4.697 4.340 0.021 0.000 0.277 261 L C 0.839 177.729 176.870 0.032 0.000 1.245 261 L CA -0.255 54.612 54.840 0.044 0.000 1.035 261 L CB 0.440 42.524 42.059 0.043 0.000 1.399 261 L HN 0.017 nan 8.230 nan 0.000 0.580 262 D N 1.502 121.922 120.400 0.034 0.000 2.116 262 D HA -0.229 4.423 4.640 0.021 0.000 0.193 262 D C 2.128 178.436 176.300 0.012 0.000 0.998 262 D CA 1.741 55.753 54.000 0.020 0.000 0.836 262 D CB 0.248 41.050 40.800 0.004 0.000 0.951 262 D HN 0.407 nan 8.370 nan 0.000 0.449 263 A N 0.685 123.495 122.820 -0.017 0.000 1.877 263 A HA -0.141 4.191 4.320 0.021 0.000 0.216 263 A C 2.619 180.213 177.584 0.018 0.000 1.186 263 A CA 1.454 53.492 52.037 0.001 0.000 0.620 263 A CB -0.825 18.163 19.000 -0.021 0.000 0.822 263 A HN 0.153 nan 8.150 nan 0.000 0.443 264 V N 0.290 120.154 119.914 -0.084 0.000 2.295 264 V HA -0.279 3.853 4.120 0.021 0.000 0.246 264 V C 2.444 178.639 176.094 0.167 0.000 1.049 264 V CA 2.089 64.362 62.300 -0.045 0.000 1.024 264 V CB -0.696 31.084 31.823 -0.072 0.000 0.648 264 V HN 0.570 nan 8.190 nan 0.000 0.447 265 I N 0.286 120.925 120.570 0.114 0.000 2.226 265 I HA -0.270 3.912 4.170 0.021 0.000 0.245 265 I C 2.343 178.537 176.117 0.128 0.000 1.100 265 I CA 2.159 63.534 61.300 0.126 0.000 1.374 265 I CB -0.451 37.599 38.000 0.083 0.000 1.057 265 I HN 0.390 nan 8.210 nan 0.000 0.413 266 D N 0.878 121.338 120.400 0.100 0.000 2.144 266 D HA -0.191 4.461 4.640 0.021 0.000 0.199 266 D C 2.181 178.554 176.300 0.121 0.000 0.984 266 D CA 1.255 55.309 54.000 0.089 0.000 0.834 266 D CB 0.173 41.010 40.800 0.062 0.000 0.955 266 D HN -0.019 nan 8.370 nan 0.000 0.465 267 K N -0.052 120.447 120.400 0.165 0.000 2.097 267 K HA -0.029 4.303 4.320 0.021 0.000 0.205 267 K C 2.296 179.095 176.600 0.332 0.000 1.050 267 K CA 0.397 56.817 56.287 0.222 0.000 0.938 267 K CB -0.452 32.151 32.500 0.171 0.000 0.718 267 K HN 0.323 nan 8.250 nan 0.000 0.442 268 L N 0.323 121.767 121.223 0.368 0.000 2.083 268 L HA -0.166 4.186 4.340 0.021 0.000 0.209 268 L C 2.570 179.529 176.870 0.148 0.000 1.083 268 L CA 1.293 56.289 54.840 0.261 0.000 0.752 268 L CB -0.264 41.925 42.059 0.216 0.000 0.899 268 L HN 0.142 nan 8.230 nan 0.000 0.433 269 R N -0.416 120.161 120.500 0.128 0.000 2.073 269 R HA -0.160 4.192 4.340 0.021 0.000 0.229 269 R C 2.217 178.562 176.300 0.076 0.000 1.120 269 R CA 1.092 57.242 56.100 0.084 0.000 0.967 269 R CB -0.224 30.118 30.300 0.071 0.000 0.862 269 R HN 0.346 nan 8.270 nan 0.000 0.436 270 E N 0.622 120.876 120.200 0.089 0.000 2.160 270 E HA -0.166 4.196 4.350 0.021 0.000 0.195 270 E C 1.425 178.066 176.600 0.070 0.000 0.991 270 E CA 1.124 57.566 56.400 0.071 0.000 0.810 270 E CB 0.037 29.782 29.700 0.074 0.000 0.742 270 E HN 0.360 nan 8.360 nan 0.000 0.466 271 A N -0.340 122.536 122.820 0.094 0.000 2.235 271 A HA 0.189 4.521 4.320 0.021 0.000 0.208 271 A C 1.565 179.175 177.584 0.044 0.000 1.172 271 A CA 1.028 53.108 52.037 0.073 0.000 0.786 271 A CB -0.155 18.900 19.000 0.092 0.000 0.804 271 A HN 0.430 nan 8.150 nan 0.000 0.479 272 G N -2.540 106.287 108.800 0.044 0.000 2.163 272 G HA2 0.165 4.137 3.960 0.021 0.000 0.213 272 G HA3 0.165 4.137 3.960 0.021 0.000 0.213 272 G C 0.309 175.227 174.900 0.030 0.000 0.991 272 G CA 0.104 45.222 45.100 0.031 0.000 0.653 272 G HN 1.488 nan 8.290 nan 0.000 0.518 273 A N -0.367 122.476 122.820 0.039 0.000 2.316 273 A HA 0.786 5.118 4.320 0.021 0.000 0.284 273 A C 0.243 177.850 177.584 0.038 0.000 1.115 273 A CA 0.144 52.202 52.037 0.035 0.000 0.812 273 A CB 1.049 20.072 19.000 0.039 0.000 1.064 273 A HN 0.867 nan 8.150 nan 0.000 0.489 274 Q N 1.004 120.823 119.800 0.031 0.000 2.340 274 Q HA 0.489 4.841 4.340 0.021 0.000 0.259 274 Q C -0.948 175.072 176.000 0.034 0.000 0.964 274 Q CA -0.365 55.456 55.803 0.030 0.000 0.900 274 Q CB 1.310 30.062 28.738 0.023 0.000 1.228 274 Q HN 1.218 nan 8.270 nan 0.000 0.449 275 V N 1.641 121.579 119.914 0.039 0.000 2.540 275 V HA 0.695 4.827 4.120 0.021 0.000 0.302 275 V C -1.400 174.716 176.094 0.036 0.000 1.035 275 V CA -0.681 61.644 62.300 0.042 0.000 0.873 275 V CB 2.120 33.977 31.823 0.056 0.000 0.992 275 V HN 0.750 nan 8.190 nan 0.000 0.428 276 D N 4.882 125.302 120.400 0.032 0.000 2.381 276 D HA 0.498 5.150 4.640 0.021 0.000 0.235 276 D C -0.502 175.815 176.300 0.029 0.000 1.068 276 D CA -0.064 53.953 54.000 0.027 0.000 0.832 276 D CB 2.093 42.906 40.800 0.022 0.000 1.101 276 D HN 0.521 nan 8.370 nan 0.000 0.515 277 V N 2.693 122.624 119.914 0.029 0.000 2.370 277 V HA 0.389 4.521 4.120 0.021 0.000 0.283 277 V C 0.776 176.884 176.094 0.024 0.000 1.023 277 V CA -0.402 61.915 62.300 0.029 0.000 0.857 277 V CB 1.387 33.229 31.823 0.032 0.000 0.985 277 V HN 0.678 nan 8.190 nan 0.000 0.443 278 T N 0.331 114.898 114.554 0.022 0.000 2.919 278 T HA 0.382 4.745 4.350 0.021 0.000 0.282 278 T C 0.974 175.685 174.700 0.018 0.000 1.020 278 T CA -0.354 61.756 62.100 0.018 0.000 0.994 278 T CB 1.758 70.635 68.868 0.014 0.000 1.180 278 T HN 0.622 nan 8.240 nan 0.000 0.566 279 E N 0.201 120.410 120.200 0.015 0.000 2.118 279 E HA -0.170 4.192 4.350 0.021 0.000 0.195 279 E C 0.948 177.557 176.600 0.015 0.000 0.992 279 E CA 1.197 57.605 56.400 0.015 0.000 0.804 279 E CB -0.020 29.687 29.700 0.012 0.000 0.741 279 E HN 0.577 nan 8.360 nan 0.000 0.458 280 N N -0.172 118.536 118.700 0.013 0.000 2.177 280 N HA 0.043 4.796 4.740 0.021 0.000 0.218 280 N C -0.650 174.870 175.510 0.015 0.000 1.182 280 N CA 0.446 53.504 53.050 0.013 0.000 0.882 280 N CB 1.487 39.979 38.487 0.008 0.000 1.052 280 N HN 0.064 nan 8.380 nan 0.000 0.519 281 S N -0.084 115.628 115.700 0.018 0.000 2.607 281 S HA 0.680 5.162 4.470 0.021 0.000 0.273 281 S C -1.535 173.082 174.600 0.028 0.000 1.148 281 S CA -0.739 57.474 58.200 0.021 0.000 0.833 281 S CB 2.080 65.289 63.200 0.014 0.000 1.130 281 S HN -0.108 nan 8.310 nan 0.000 0.470 282 I N 1.618 122.209 120.570 0.034 0.000 2.534 282 I HA 0.471 4.653 4.170 0.021 0.000 0.288 282 I C -0.679 175.462 176.117 0.039 0.000 1.077 282 I CA -0.247 61.078 61.300 0.041 0.000 1.051 282 I CB 1.608 39.641 38.000 0.054 0.000 1.234 282 I HN 0.816 nan 8.210 nan 0.000 0.425 283 T N 6.823 121.398 114.554 0.035 0.000 2.824 283 T HA 0.612 4.975 4.350 0.021 0.000 0.282 283 T C -0.472 174.249 174.700 0.035 0.000 0.993 283 T CA -0.441 61.677 62.100 0.031 0.000 0.967 283 T CB 2.089 70.969 68.868 0.021 0.000 0.960 283 T HN 0.436 nan 8.240 nan 0.000 0.441 284 L N 3.172 124.417 121.223 0.036 0.000 2.333 284 L HA 0.630 4.982 4.340 0.021 0.000 0.280 284 L C -1.201 175.685 176.870 0.026 0.000 1.004 284 L CA -0.566 54.296 54.840 0.036 0.000 0.820 284 L CB 1.233 43.318 42.059 0.043 0.000 1.247 284 L HN 0.491 nan 8.230 nan 0.000 0.416 285 D N 4.942 125.355 120.400 0.022 0.000 2.471 285 D HA 0.175 4.827 4.640 0.021 0.000 0.245 285 D C 0.172 176.481 176.300 0.015 0.000 1.116 285 D CA -0.443 53.566 54.000 0.016 0.000 0.853 285 D CB 2.087 42.896 40.800 0.014 0.000 1.123 285 D HN 0.551 nan 8.370 nan 0.000 0.540 286 M N 4.094 123.701 119.600 0.011 0.000 2.561 286 M HA 0.257 4.749 4.480 0.021 0.000 0.238 286 M C 0.807 177.112 176.300 0.007 0.000 1.131 286 M CA 0.384 55.689 55.300 0.008 0.000 1.046 286 M CB -0.672 31.929 32.600 0.002 0.000 1.532 286 M HN 0.577 nan 8.290 nan 0.000 0.497 287 L N 0.175 121.402 121.223 0.008 0.000 3.839 287 L HA -0.295 4.057 4.340 0.021 0.000 0.416 287 L C 0.965 177.838 176.870 0.005 0.000 1.195 287 L CA 0.303 55.147 54.840 0.007 0.000 0.946 287 L CB -2.811 39.252 42.059 0.008 0.000 1.891 287 L HN 0.652 nan 8.230 nan 0.000 0.963 288 G N -1.069 107.733 108.800 0.004 0.000 2.203 288 G HA2 -0.303 3.669 3.960 0.021 0.000 0.263 288 G HA3 -0.303 3.669 3.960 0.021 0.000 0.263 288 G C 0.260 175.161 174.900 0.003 0.000 1.012 288 G CA 0.656 45.758 45.100 0.003 0.000 0.749 288 G HN 0.542 nan 8.290 nan 0.000 0.512 289 N N -0.521 118.181 118.700 0.003 0.000 2.430 289 N HA 0.469 5.221 4.740 0.021 0.000 0.298 289 N C 0.333 175.844 175.510 0.001 0.000 1.130 289 N CA -0.760 52.292 53.050 0.003 0.000 0.894 289 N CB 1.183 39.673 38.487 0.005 0.000 1.209 289 N HN 0.447 nan 8.380 nan 0.000 0.503 290 R N 0.918 121.418 120.500 0.000 0.000 2.539 290 R HA 0.300 4.652 4.340 0.021 0.000 0.275 290 R C -2.241 174.057 176.300 -0.002 0.000 1.077 290 R CA -0.943 55.156 56.100 -0.002 0.000 1.097 290 R CB 0.178 30.478 30.300 -0.000 0.000 1.018 290 R HN 0.311 nan 8.270 nan 0.000 0.483 291 P HA 0.084 nan 4.420 nan 0.000 0.274 291 P C -1.495 175.805 177.300 -0.000 0.000 1.231 291 P CA -0.231 62.867 63.100 -0.004 0.000 0.790 291 P CB 0.635 32.325 31.700 -0.016 0.000 0.951 292 K N 1.728 122.133 120.400 0.008 0.000 2.213 292 K HA 0.604 4.937 4.320 0.021 0.000 0.270 292 K C -0.344 176.264 176.600 0.013 0.000 1.002 292 K CA -0.721 55.569 56.287 0.005 0.000 0.868 292 K CB 0.688 33.194 32.500 0.010 0.000 1.093 292 K HN 0.532 nan 8.250 nan 0.000 0.454 293 A N 2.749 125.567 122.820 -0.003 0.000 2.555 293 A HA 0.269 4.601 4.320 0.021 0.000 0.233 293 A C -0.222 177.373 177.584 0.019 0.000 1.060 293 A CA 0.014 52.053 52.037 0.003 0.000 0.759 293 A CB -0.056 18.926 19.000 -0.029 0.000 0.995 293 A HN 0.687 nan 8.150 nan 0.000 0.506 294 V N 0.679 120.616 119.914 0.038 0.000 2.888 294 V HA 0.502 4.635 4.120 0.021 0.000 0.309 294 V C -0.410 175.684 176.094 0.001 0.000 1.114 294 V CA -1.198 61.121 62.300 0.033 0.000 0.940 294 V CB 1.397 33.267 31.823 0.078 0.000 1.021 294 V HN 0.937 nan 8.190 nan 0.000 0.426 295 N N 3.124 121.806 118.700 -0.030 0.000 2.482 295 N HA 0.586 5.338 4.740 0.021 0.000 0.260 295 N C -1.006 174.420 175.510 -0.140 0.000 1.236 295 N CA -0.461 52.552 53.050 -0.061 0.000 0.938 295 N CB 0.799 39.256 38.487 -0.050 0.000 1.128 295 N HN 0.588 nan 8.380 nan 0.000 0.448 296 I N 1.253 121.714 120.570 -0.181 0.000 2.619 296 I HA 0.341 4.523 4.170 0.021 0.000 0.292 296 I C -0.399 175.567 176.117 -0.252 0.000 1.100 296 I CA -0.363 60.709 61.300 -0.379 0.000 1.043 296 I CB 1.925 39.609 38.000 -0.527 0.000 1.239 296 I HN 0.586 nan 8.210 nan 0.000 0.420 297 R N 3.551 123.891 120.500 -0.266 0.000 2.502 297 R HA 0.461 4.814 4.340 0.021 0.000 0.298 297 R C -0.516 175.753 176.300 -0.051 0.000 1.018 297 R CA -0.305 55.731 56.100 -0.107 0.000 0.899 297 R CB 1.680 31.946 30.300 -0.057 0.000 1.181 297 R HN 0.848 nan 8.270 nan 0.000 0.444 298 T N 0.990 115.552 114.554 0.013 0.000 2.913 298 T HA 0.761 5.123 4.350 0.021 0.000 0.297 298 T C 0.054 174.789 174.700 0.057 0.000 1.029 298 T CA -0.259 61.913 62.100 0.119 0.000 1.104 298 T CB 1.684 70.621 68.868 0.115 0.000 0.964 298 T HN 0.672 nan 8.240 nan 0.000 0.532 299 A N 2.785 125.645 122.820 0.066 0.000 2.566 299 A HA 0.729 5.062 4.320 0.021 0.000 0.290 299 A C -3.179 174.414 177.584 0.015 0.000 1.071 299 A CA -1.670 50.377 52.037 0.016 0.000 0.658 299 A CB 0.269 19.277 19.000 0.013 0.000 1.285 299 A HN 0.654 nan 8.150 nan 0.000 0.427 300 P HA 0.252 nan 4.420 nan 0.000 0.268 300 P C -0.365 176.964 177.300 0.049 0.000 1.208 300 P CA 0.321 63.434 63.100 0.021 0.000 0.777 300 P CB 0.166 31.870 31.700 0.008 0.000 0.875 301 H N 3.830 122.891 119.070 -0.014 0.000 2.948 301 H HA 0.020 4.587 4.556 0.020 0.000 0.351 301 H C -1.222 174.102 175.328 -0.006 0.000 1.079 301 H CA -0.687 55.352 56.048 -0.014 0.000 1.407 301 H CB 0.245 30.000 29.762 -0.011 0.000 1.373 301 H HN 0.316 nan 8.280 nan 0.000 0.605 302 P HA 0.105 nan 4.420 nan 0.000 0.255 302 P C 0.456 177.547 177.300 -0.349 0.000 1.357 302 P CA 0.179 62.727 63.100 -0.921 0.000 0.839 302 P CB 0.004 31.286 31.700 -0.698 0.000 1.356 303 G N 0.422 109.131 108.800 -0.151 0.000 2.570 303 G HA2 0.116 4.088 3.960 0.021 0.000 0.276 303 G HA3 0.116 4.088 3.960 0.021 0.000 0.276 303 G C -0.930 173.977 174.900 0.012 0.000 1.346 303 G CA -0.593 44.484 45.100 -0.038 0.000 1.034 303 G HN 0.122 nan 8.290 nan 0.000 0.512 304 F N 2.497 122.400 119.950 -0.078 0.000 2.543 304 F HA 0.312 4.852 4.527 0.021 0.000 0.375 304 F C -1.336 174.435 175.800 -0.049 0.000 1.075 304 F CA -1.953 55.991 58.000 -0.093 0.000 1.225 304 F CB 0.820 39.733 39.000 -0.145 0.000 1.099 304 F HN 0.104 nan 8.300 nan 0.000 0.561 305 P HA -0.007 nan 4.420 nan 0.000 0.276 305 P C 0.343 177.656 177.300 0.021 0.000 1.235 305 P CA -0.046 62.982 63.100 -0.121 0.000 0.772 305 P CB 1.488 33.080 31.700 -0.180 0.000 0.871 306 T N 1.371 115.991 114.554 0.110 0.000 2.881 306 T HA -0.137 4.225 4.350 0.021 0.000 0.270 306 T C 0.975 175.774 174.700 0.165 0.000 1.068 306 T CA 1.582 63.786 62.100 0.173 0.000 1.131 306 T CB -0.682 68.284 68.868 0.163 0.000 0.871 306 T HN 0.276 nan 8.240 nan 0.000 0.479 307 D N 0.384 120.848 120.400 0.105 0.000 2.392 307 D HA 0.041 4.694 4.640 0.021 0.000 0.228 307 D C 1.264 177.615 176.300 0.085 0.000 1.003 307 D CA 0.539 54.589 54.000 0.082 0.000 0.917 307 D CB 0.063 40.890 40.800 0.044 0.000 0.890 307 D HN 0.403 nan 8.370 nan 0.000 0.532 308 M N -0.357 119.298 119.600 0.091 0.000 2.306 308 M HA 0.067 4.560 4.480 0.021 0.000 0.292 308 M C 1.590 178.162 176.300 0.453 0.000 1.018 308 M CA 0.059 55.462 55.300 0.172 0.000 1.007 308 M CB 0.471 33.011 32.600 -0.100 0.000 1.510 308 M HN -0.030 nan 8.290 nan 0.000 0.537 309 Q N 1.074 121.124 119.800 0.416 0.000 2.050 309 Q HA -0.112 4.240 4.340 0.021 0.000 0.202 309 Q C 1.744 177.906 176.000 0.270 0.000 0.980 309 Q CA 2.206 58.252 55.803 0.405 0.000 0.840 309 Q CB 0.114 29.024 28.738 0.286 0.000 0.898 309 Q HN 0.459 nan 8.270 nan 0.000 0.424 310 A N 0.552 123.399 122.820 0.045 0.000 1.902 310 A HA -0.238 4.095 4.320 0.021 0.000 0.217 310 A C 2.021 179.532 177.584 -0.121 0.000 1.181 310 A CA 1.695 53.491 52.037 -0.402 0.000 0.623 310 A CB -0.571 17.971 19.000 -0.763 0.000 0.818 310 A HN 0.470 nan 8.150 nan 0.000 0.443 311 Q N -1.036 118.780 119.800 0.027 0.000 2.112 311 Q HA -0.150 4.202 4.340 0.021 0.000 0.206 311 Q C 1.645 177.674 176.000 0.048 0.000 0.987 311 Q CA 2.016 57.840 55.803 0.035 0.000 0.858 311 Q CB -0.484 28.306 28.738 0.087 0.000 0.905 311 Q HN 0.741 nan 8.270 nan 0.000 0.420 312 F N -0.533 119.483 119.950 0.111 0.000 2.456 312 F HA -0.077 4.463 4.527 0.021 0.000 0.298 312 F C 2.147 177.990 175.800 0.073 0.000 1.104 312 F CA 0.910 58.980 58.000 0.117 0.000 1.435 312 F CB 0.025 39.137 39.000 0.187 0.000 1.078 312 F HN 0.021 nan 8.300 nan 0.000 0.546 313 T N 0.586 115.282 114.554 0.237 0.000 2.777 313 T HA -0.192 4.171 4.350 0.021 0.000 0.266 313 T C 1.984 176.758 174.700 0.125 0.000 1.040 313 T CA 1.260 63.486 62.100 0.209 0.000 1.141 313 T CB -0.447 68.637 68.868 0.360 0.000 0.868 313 T HN 0.138 nan 8.240 nan 0.000 0.444 314 L N 1.186 122.452 121.223 0.071 0.000 2.046 314 L HA 0.042 4.394 4.340 0.021 0.000 0.208 314 L C 2.151 179.019 176.870 -0.003 0.000 1.077 314 L CA 1.485 56.342 54.840 0.028 0.000 0.747 314 L CB -0.895 41.156 42.059 -0.013 0.000 0.896 314 L HN 0.169 nan 8.230 nan 0.000 0.432 315 L N 0.063 121.259 121.223 -0.046 0.000 2.042 315 L HA -0.216 4.136 4.340 0.021 0.000 0.210 315 L C 2.254 179.115 176.870 -0.016 0.000 1.076 315 L CA 1.804 56.595 54.840 -0.082 0.000 0.749 315 L CB -1.000 40.925 42.059 -0.222 0.000 0.893 315 L HN 0.392 nan 8.230 nan 0.000 0.432 316 N N -0.720 117.998 118.700 0.030 0.000 2.188 316 N HA -0.123 4.629 4.740 0.021 0.000 0.184 316 N C 1.772 177.298 175.510 0.026 0.000 1.018 316 N CA 1.607 54.679 53.050 0.037 0.000 0.858 316 N CB -0.202 38.321 38.487 0.059 0.000 0.989 316 N HN 0.455 nan 8.380 nan 0.000 0.426 317 M N 0.426 120.048 119.600 0.037 0.000 2.460 317 M HA -0.049 4.443 4.480 0.021 0.000 0.263 317 M C 1.421 177.741 176.300 0.032 0.000 1.071 317 M CA 0.863 56.187 55.300 0.041 0.000 1.096 317 M CB 0.202 32.832 32.600 0.051 0.000 1.408 317 M HN 0.000 nan 8.290 nan 0.000 0.463 318 V N -4.217 115.707 119.914 0.017 0.000 3.477 318 V HA 0.495 4.627 4.120 0.021 0.000 0.297 318 V C 0.914 177.009 176.094 0.003 0.000 1.433 318 V CA -0.286 62.021 62.300 0.012 0.000 1.052 318 V CB -1.043 30.782 31.823 0.003 0.000 0.895 318 V HN 0.147 nan 8.190 nan 0.000 0.438 319 A N 1.036 123.855 122.820 -0.003 0.000 2.260 319 A HA 0.629 4.961 4.320 0.021 0.000 0.278 319 A C 0.143 177.714 177.584 -0.021 0.000 1.269 319 A CA -0.209 51.822 52.037 -0.010 0.000 0.824 319 A CB 0.380 19.376 19.000 -0.008 0.000 1.238 319 A HN 0.580 nan 8.150 nan 0.000 0.507 320 E N -1.295 118.888 120.200 -0.028 0.000 2.129 320 E HA 0.502 4.865 4.350 0.021 0.000 0.268 320 E C 0.062 176.618 176.600 -0.074 0.000 0.900 320 E CA 0.593 56.967 56.400 -0.044 0.000 0.755 320 E CB 0.665 30.350 29.700 -0.025 0.000 1.117 320 E HN 1.585 nan 8.360 nan 0.000 0.410 321 G N 2.272 110.987 108.800 -0.142 0.000 2.434 321 G HA2 -0.113 3.859 3.960 0.021 0.000 0.671 321 G HA3 -0.113 3.859 3.960 0.021 0.000 0.671 321 G C -0.599 174.162 174.900 -0.231 0.000 1.280 321 G CA -0.525 44.471 45.100 -0.175 0.000 0.975 321 G HN 0.541 nan 8.290 nan 0.000 0.510 322 T N 0.573 115.019 114.554 -0.180 0.000 2.929 322 T HA 0.826 5.189 4.350 0.021 0.000 0.284 322 T C 0.411 175.072 174.700 -0.064 0.000 1.014 322 T CA 0.396 62.416 62.100 -0.134 0.000 1.051 322 T CB 1.394 70.206 68.868 -0.093 0.000 1.028 322 T HN 1.798 nan 8.240 nan 0.000 0.485 323 S N 0.963 116.639 115.700 -0.039 0.000 2.579 323 S HA 0.752 5.235 4.470 0.021 0.000 0.272 323 S C -1.260 173.328 174.600 -0.020 0.000 1.141 323 S CA -1.004 57.182 58.200 -0.023 0.000 0.843 323 S CB 1.043 64.238 63.200 -0.009 0.000 1.122 323 S HN 0.587 nan 8.310 nan 0.000 0.468 324 I N 2.026 122.583 120.570 -0.022 0.000 2.389 324 I HA 0.409 4.591 4.170 0.021 0.000 0.288 324 I C -1.046 175.061 176.117 -0.016 0.000 0.999 324 I CA -0.864 60.423 61.300 -0.021 0.000 1.129 324 I CB 1.502 39.491 38.000 -0.019 0.000 1.288 324 I HN 0.511 nan 8.210 nan 0.000 0.444 325 I N 5.241 125.814 120.570 0.005 0.000 2.355 325 I HA 0.336 4.519 4.170 0.021 0.000 0.288 325 I C 0.005 176.212 176.117 0.150 0.000 0.999 325 I CA -0.248 61.089 61.300 0.061 0.000 1.163 325 I CB 1.329 39.411 38.000 0.136 0.000 1.316 325 I HN 0.485 nan 8.210 nan 0.000 0.454 326 T N 5.031 119.649 114.554 0.105 0.000 2.792 326 T HA 0.328 4.690 4.350 0.021 0.000 0.280 326 T C -0.145 174.616 174.700 0.103 0.000 0.990 326 T CA -0.510 61.669 62.100 0.132 0.000 0.960 326 T CB 1.860 70.760 68.868 0.053 0.000 0.939 326 T HN 0.449 nan 8.240 nan 0.000 0.439 327 E N 1.913 122.178 120.200 0.107 0.000 2.092 327 E HA 0.374 4.737 4.350 0.021 0.000 0.271 327 E C 0.900 177.486 176.600 -0.024 0.000 0.919 327 E CA -0.612 55.777 56.400 -0.018 0.000 0.760 327 E CB 0.744 30.299 29.700 -0.242 0.000 1.106 327 E HN 0.648 nan 8.360 nan 0.000 0.408 328 T N 2.293 116.827 114.554 -0.032 0.000 3.040 328 T HA 0.150 4.513 4.350 0.021 0.000 0.250 328 T C 1.207 175.840 174.700 -0.110 0.000 1.058 328 T CA -0.037 62.033 62.100 -0.049 0.000 0.988 328 T CB -0.027 68.821 68.868 -0.035 0.000 0.993 328 T HN 0.392 nan 8.240 nan 0.000 0.519 329 I N 0.063 120.531 120.570 -0.170 0.000 2.364 329 I HA 0.337 4.520 4.170 0.021 0.000 0.241 329 I C -0.000 175.783 176.117 -0.556 0.000 1.082 329 I CA 0.317 61.379 61.300 -0.398 0.000 1.401 329 I CB -0.703 37.009 38.000 -0.480 0.000 1.126 329 I HN 0.186 nan 8.210 nan 0.000 0.429 330 F N 1.330 121.241 119.950 -0.064 0.000 2.434 330 F HA 0.362 4.899 4.527 0.016 0.000 0.355 330 F C 1.414 177.141 175.800 -0.123 0.000 1.115 330 F CA -0.882 57.070 58.000 -0.081 0.000 1.010 330 F CB 0.839 39.788 39.000 -0.085 0.000 1.234 330 F HN -0.019 nan 8.300 nan 0.000 0.439 331 E N 1.308 121.549 120.200 0.069 0.000 2.409 331 E HA -0.187 4.176 4.350 0.021 0.000 0.198 331 E C 0.751 177.343 176.600 -0.013 0.000 1.024 331 E CA 0.661 57.067 56.400 0.009 0.000 0.861 331 E CB 0.110 29.828 29.700 0.030 0.000 0.788 331 E HN 0.563 nan 8.360 nan 0.000 0.521 332 N N 0.564 119.258 118.700 -0.010 0.000 2.541 332 N HA 0.075 4.827 4.740 0.021 0.000 0.297 332 N C -0.153 175.306 175.510 -0.084 0.000 1.503 332 N CA -0.117 52.918 53.050 -0.025 0.000 0.919 332 N CB 0.360 38.848 38.487 0.002 0.000 1.305 332 N HN -0.129 nan 8.380 nan 0.000 0.501 333 R N 0.821 121.191 120.500 -0.217 0.000 3.585 333 R HA 0.188 4.540 4.340 0.021 0.000 0.324 333 R C -0.725 175.425 176.300 -0.251 0.000 1.372 333 R CA -0.160 55.829 56.100 -0.185 0.000 1.291 333 R CB -0.049 30.188 30.300 -0.104 0.000 1.470 333 R HN 0.182 nan 8.270 nan 0.000 0.633 334 F N -0.288 119.637 119.950 -0.043 0.000 2.724 334 F HA 0.172 4.699 4.527 0.001 0.000 0.310 334 F C 1.398 176.992 175.800 -0.344 0.000 1.107 334 F CA -0.493 57.351 58.000 -0.260 0.000 1.218 334 F CB 0.521 39.418 39.000 -0.172 0.000 1.042 334 F HN 0.155 nan 8.300 nan 0.000 0.540 335 M N -0.031 119.562 119.600 -0.011 0.000 2.260 335 M HA -0.238 4.254 4.480 0.021 0.000 0.261 335 M C 2.221 178.508 176.300 -0.022 0.000 1.066 335 M CA 1.834 57.126 55.300 -0.014 0.000 1.082 335 M CB -1.291 31.307 32.600 -0.003 0.000 1.388 335 M HN 0.464 nan 8.290 nan 0.000 0.419 336 H N -1.802 117.315 119.070 0.077 0.000 2.495 336 H HA 0.092 4.661 4.556 0.022 0.000 0.287 336 H C 1.865 177.233 175.328 0.066 0.000 1.033 336 H CA 0.896 56.982 56.048 0.062 0.000 1.307 336 H CB -0.742 29.062 29.762 0.071 0.000 1.401 336 H HN 0.345 nan 8.280 nan 0.000 0.555 337 I N 1.668 122.061 120.570 -0.296 0.000 2.142 337 I HA -0.142 4.040 4.170 0.021 0.000 0.240 337 I C -0.301 175.790 176.117 -0.044 0.000 1.078 337 I CA 1.057 62.277 61.300 -0.134 0.000 1.343 337 I CB -1.054 36.804 38.000 -0.236 0.000 1.046 337 I HN 0.316 nan 8.210 nan 0.000 0.405 338 P HA -0.153 nan 4.420 nan 0.000 0.220 338 P C 1.131 178.432 177.300 0.003 0.000 1.148 338 P CA 1.425 64.511 63.100 -0.022 0.000 0.803 338 P CB -0.090 31.597 31.700 -0.022 0.000 0.782 339 E N 0.012 120.224 120.200 0.019 0.000 2.107 339 E HA -0.023 4.339 4.350 0.021 0.000 0.191 339 E C 2.256 178.881 176.600 0.041 0.000 0.982 339 E CA 0.713 57.133 56.400 0.034 0.000 0.809 339 E CB -0.643 29.087 29.700 0.049 0.000 0.756 339 E HN 0.361 nan 8.360 nan 0.000 0.459 340 L N 0.161 121.419 121.223 0.057 0.000 2.240 340 L HA -0.092 4.261 4.340 0.021 0.000 0.211 340 L C 2.217 179.108 176.870 0.035 0.000 1.106 340 L CA 0.201 55.076 54.840 0.059 0.000 0.793 340 L CB -0.179 41.938 42.059 0.096 0.000 0.927 340 L HN 0.063 nan 8.230 nan 0.000 0.446 341 I N -0.163 120.420 120.570 0.020 0.000 2.315 341 I HA -0.228 3.954 4.170 0.021 0.000 0.248 341 I C 2.587 178.709 176.117 0.008 0.000 1.117 341 I CA 1.337 62.641 61.300 0.007 0.000 1.404 341 I CB -0.416 37.580 38.000 -0.008 0.000 1.071 341 I HN 0.091 nan 8.210 nan 0.000 0.419 342 R N -0.415 120.092 120.500 0.011 0.000 2.152 342 R HA -0.081 4.272 4.340 0.021 0.000 0.232 342 R C 1.817 178.125 176.300 0.014 0.000 1.117 342 R CA 1.149 57.256 56.100 0.012 0.000 0.981 342 R CB -0.282 30.027 30.300 0.014 0.000 0.870 342 R HN 0.344 nan 8.270 nan 0.000 0.451 343 M N -0.938 118.673 119.600 0.018 0.000 2.494 343 M HA 0.151 4.643 4.480 0.021 0.000 0.232 343 M C 0.668 176.979 176.300 0.017 0.000 1.137 343 M CA 0.502 55.813 55.300 0.019 0.000 1.012 343 M CB 1.237 33.851 32.600 0.023 0.000 1.567 343 M HN 0.422 nan 8.290 nan 0.000 0.486 344 G N 0.088 108.896 108.800 0.014 0.000 2.163 344 G HA2 -0.154 3.818 3.960 0.021 0.000 0.213 344 G HA3 -0.154 3.818 3.960 0.021 0.000 0.213 344 G C 0.266 175.175 174.900 0.016 0.000 0.991 344 G CA -0.414 44.693 45.100 0.012 0.000 0.653 344 G HN 0.602 nan 8.290 nan 0.000 0.518 345 G N -0.209 108.603 108.800 0.020 0.000 2.539 345 G HA2 0.516 4.488 3.960 0.021 0.000 0.258 345 G HA3 0.516 4.488 3.960 0.021 0.000 0.258 345 G C -0.285 174.625 174.900 0.017 0.000 1.202 345 G CA -0.231 44.885 45.100 0.027 0.000 0.851 345 G HN 0.191 nan 8.290 nan 0.000 0.556 346 K N 0.318 120.735 120.400 0.028 0.000 2.502 346 K HA 0.695 5.028 4.320 0.021 0.000 0.254 346 K C -0.505 176.109 176.600 0.022 0.000 0.947 346 K CA -0.421 55.877 56.287 0.017 0.000 0.834 346 K CB 1.770 34.282 32.500 0.019 0.000 1.112 346 K HN 0.776 nan 8.250 nan 0.000 0.427 347 A N 2.292 125.104 122.820 -0.014 0.000 2.608 347 A HA 0.572 4.904 4.320 0.021 0.000 0.292 347 A C -1.627 175.914 177.584 -0.072 0.000 1.066 347 A CA -0.687 51.325 52.037 -0.042 0.000 0.676 347 A CB 1.596 20.555 19.000 -0.068 0.000 1.277 347 A HN 0.626 nan 8.150 nan 0.000 0.413 348 E N 0.679 120.823 120.200 -0.094 0.000 2.256 348 E HA 0.623 4.985 4.350 0.021 0.000 0.268 348 E C -1.675 174.834 176.600 -0.152 0.000 0.877 348 E CA -0.561 55.780 56.400 -0.098 0.000 0.757 348 E CB 1.283 30.945 29.700 -0.062 0.000 1.183 348 E HN 0.504 nan 8.360 nan 0.000 0.418 349 I N 3.033 123.506 120.570 -0.161 0.000 2.498 349 I HA 0.353 4.535 4.170 0.021 0.000 0.301 349 I C -0.383 175.676 176.117 -0.096 0.000 0.984 349 I CA -0.397 60.782 61.300 -0.201 0.000 1.204 349 I CB 1.687 39.553 38.000 -0.224 0.000 1.362 349 I HN 0.401 nan 8.210 nan 0.000 0.471 350 E N 3.926 124.085 120.200 -0.067 0.000 2.542 350 E HA 0.453 4.815 4.350 0.021 0.000 0.298 350 E C 0.269 176.884 176.600 0.026 0.000 0.980 350 E CA 0.237 56.627 56.400 -0.016 0.000 0.792 350 E CB 1.332 31.021 29.700 -0.019 0.000 1.463 350 E HN 0.777 nan 8.360 nan 0.000 0.389 351 G N 4.654 113.485 108.800 0.051 0.000 2.557 351 G HA2 -0.392 3.580 3.960 0.021 0.000 0.292 351 G HA3 -0.392 3.580 3.960 0.021 0.000 0.292 351 G C 0.437 175.433 174.900 0.160 0.000 1.162 351 G CA 0.397 45.545 45.100 0.081 0.000 0.964 351 G HN 0.595 nan 8.290 nan 0.000 0.541 352 N N -0.124 118.676 118.700 0.166 0.000 2.273 352 N HA 0.393 5.145 4.740 0.021 0.000 0.231 352 N C -0.033 175.695 175.510 0.363 0.000 1.134 352 N CA 0.424 53.629 53.050 0.258 0.000 0.856 352 N CB 0.707 39.265 38.487 0.119 0.000 1.068 352 N HN 0.517 nan 8.380 nan 0.000 0.510 353 T N 0.581 115.278 114.554 0.238 0.000 2.893 353 T HA 0.672 5.035 4.350 0.021 0.000 0.291 353 T C -1.071 173.548 174.700 -0.135 0.000 1.028 353 T CA -0.627 61.538 62.100 0.108 0.000 0.995 353 T CB 1.925 70.819 68.868 0.043 0.000 1.051 353 T HN 0.269 nan 8.240 nan 0.000 0.470 354 A N 2.087 124.761 122.820 -0.243 0.000 2.374 354 A HA 0.750 5.082 4.320 0.021 0.000 0.305 354 A C -0.929 176.551 177.584 -0.173 0.000 1.053 354 A CA -0.629 51.177 52.037 -0.386 0.000 0.726 354 A CB 1.203 19.740 19.000 -0.772 0.000 1.229 354 A HN 0.654 nan 8.150 nan 0.000 0.431 355 V N 1.908 121.746 119.914 -0.127 0.000 2.347 355 V HA 0.339 4.471 4.120 0.021 0.000 0.280 355 V C -0.153 175.916 176.094 -0.040 0.000 1.021 355 V CA -0.518 61.745 62.300 -0.061 0.000 0.847 355 V CB 0.597 32.398 31.823 -0.037 0.000 0.990 355 V HN 0.987 nan 8.190 nan 0.000 0.444 356 C N 4.423 123.712 119.300 -0.018 0.000 2.397 356 C HA 0.563 5.035 4.460 0.021 0.000 0.343 356 C C 0.022 175.043 174.990 0.051 0.000 1.188 356 C CA -0.647 58.380 59.018 0.015 0.000 1.992 356 C CB 0.856 28.604 27.740 0.014 0.000 2.358 356 C HN 0.899 nan 8.230 nan 0.000 0.518 357 H N 0.684 119.744 119.070 -0.016 0.000 2.708 357 H HA 0.389 4.956 4.556 0.019 0.000 0.320 357 H C 0.170 175.495 175.328 -0.004 0.000 0.991 357 H CA 0.058 56.100 56.048 -0.010 0.000 1.243 357 H CB 1.204 30.958 29.762 -0.013 0.000 1.446 357 H HN 0.933 nan 8.280 nan 0.000 0.502 358 G N 3.656 112.432 108.800 -0.041 0.000 2.380 358 G HA2 0.360 4.333 3.960 0.021 0.000 0.242 358 G HA3 0.360 4.333 3.960 0.021 0.000 0.242 358 G C 0.040 175.004 174.900 0.108 0.000 1.298 358 G CA 0.097 45.211 45.100 0.022 0.000 0.878 358 G HN 0.491 nan 8.290 nan 0.000 0.542 359 V N 0.182 120.148 119.914 0.087 0.000 2.815 359 V HA 0.593 4.726 4.120 0.021 0.000 0.314 359 V C 0.737 176.858 176.094 0.045 0.000 1.064 359 V CA -0.834 61.514 62.300 0.081 0.000 0.952 359 V CB 2.083 33.946 31.823 0.066 0.000 1.020 359 V HN 0.614 nan 8.190 nan 0.000 0.439 360 E N 1.084 121.307 120.200 0.039 0.000 2.051 360 E HA 0.003 4.365 4.350 0.021 0.000 0.192 360 E C 0.442 177.054 176.600 0.020 0.000 0.991 360 E CA 1.543 57.958 56.400 0.025 0.000 0.799 360 E CB -0.058 29.656 29.700 0.023 0.000 0.748 360 E HN 0.832 nan 8.360 nan 0.000 0.449 361 Q N -0.466 119.347 119.800 0.021 0.000 2.379 361 Q HA 0.480 4.832 4.340 0.021 0.000 0.278 361 Q C -1.081 174.931 176.000 0.019 0.000 1.068 361 Q CA -0.459 55.355 55.803 0.018 0.000 0.816 361 Q CB 2.300 31.048 28.738 0.016 0.000 1.387 361 Q HN 0.042 nan 8.270 nan 0.000 0.413 362 L N 0.892 122.126 121.223 0.018 0.000 2.387 362 L HA 0.637 4.989 4.340 0.021 0.000 0.266 362 L C -0.138 176.742 176.870 0.017 0.000 1.059 362 L CA -0.604 54.247 54.840 0.018 0.000 0.801 362 L CB 1.681 43.750 42.059 0.018 0.000 1.223 362 L HN 0.677 nan 8.230 nan 0.000 0.456 363 S N -0.452 115.258 115.700 0.017 0.000 2.521 363 S HA 0.638 5.120 4.470 0.021 0.000 0.295 363 S C -0.201 174.409 174.600 0.016 0.000 1.098 363 S CA -0.760 57.451 58.200 0.017 0.000 0.999 363 S CB 1.604 64.814 63.200 0.016 0.000 1.034 363 S HN 0.767 nan 8.310 nan 0.000 0.483 364 G N 0.859 109.669 108.800 0.016 0.000 2.491 364 G HA2 0.477 4.449 3.960 0.021 0.000 0.238 364 G HA3 0.477 4.449 3.960 0.021 0.000 0.238 364 G C -0.105 174.802 174.900 0.011 0.000 1.277 364 G CA 0.210 45.316 45.100 0.010 0.000 0.851 364 G HN 1.088 nan 8.290 nan 0.000 0.573 365 T N -0.446 114.114 114.554 0.010 0.000 2.654 365 T HA 0.297 4.659 4.350 0.021 0.000 0.303 365 T C -1.370 173.342 174.700 0.021 0.000 1.656 365 T CA -0.623 61.485 62.100 0.015 0.000 0.971 365 T CB 0.916 69.794 68.868 0.017 0.000 1.811 365 T HN 0.646 nan 8.240 nan 0.000 0.483 366 E N 0.824 121.040 120.200 0.027 0.000 2.283 366 E HA 0.591 4.953 4.350 0.021 0.000 0.278 366 E C -0.544 176.075 176.600 0.032 0.000 1.027 366 E CA -0.618 55.804 56.400 0.037 0.000 0.843 366 E CB 0.909 30.636 29.700 0.044 0.000 1.062 366 E HN 0.608 nan 8.360 nan 0.000 0.401 367 V N 1.255 121.189 119.914 0.034 0.000 3.078 367 V HA 0.612 4.745 4.120 0.021 0.000 0.311 367 V C -0.692 175.416 176.094 0.024 0.000 1.138 367 V CA -1.077 61.241 62.300 0.029 0.000 1.007 367 V CB 1.534 33.378 31.823 0.034 0.000 1.045 367 V HN 0.567 nan 8.190 nan 0.000 0.432 368 I N 2.229 122.809 120.570 0.017 0.000 2.404 368 I HA 0.796 4.979 4.170 0.021 0.000 0.293 368 I C 0.618 176.731 176.117 -0.005 0.000 0.992 368 I CA -0.467 60.837 61.300 0.006 0.000 1.149 368 I CB 1.752 39.757 38.000 0.009 0.000 1.315 368 I HN 1.001 nan 8.210 nan 0.000 0.446 369 A N 3.364 126.172 122.820 -0.019 0.000 2.316 369 A HA 0.676 5.008 4.320 0.021 0.000 0.284 369 A C 0.692 178.207 177.584 -0.115 0.000 1.115 369 A CA 0.279 52.291 52.037 -0.042 0.000 0.812 369 A CB 0.362 19.342 19.000 -0.033 0.000 1.064 369 A HN 0.890 nan 8.150 nan 0.000 0.489 370 T N -2.484 111.884 114.554 -0.310 0.000 3.147 370 T HA 0.177 4.539 4.350 0.021 0.000 0.275 370 T C -0.376 173.828 174.700 -0.826 0.000 0.879 370 T CA 0.374 62.044 62.100 -0.716 0.000 0.863 370 T CB 0.005 68.683 68.868 -0.315 0.000 1.236 370 T HN 0.569 nan 8.240 nan 0.000 0.582 371 D N 1.912 122.060 120.400 -0.420 0.000 2.492 371 D HA 0.296 4.949 4.640 0.021 0.000 0.248 371 D C 1.519 177.756 176.300 -0.106 0.000 1.101 371 D CA -0.682 53.173 54.000 -0.241 0.000 0.840 371 D CB 2.110 42.840 40.800 -0.117 0.000 1.209 371 D HN 0.351 nan 8.370 nan 0.000 0.524 372 L N 2.295 123.484 121.223 -0.056 0.000 2.187 372 L HA -0.061 4.291 4.340 0.021 0.000 0.213 372 L C 1.608 178.527 176.870 0.081 0.000 1.100 372 L CA 1.032 55.895 54.840 0.039 0.000 0.765 372 L CB -0.062 42.006 42.059 0.016 0.000 0.904 372 L HN 0.137 nan 8.230 nan 0.000 0.437 373 R N 0.217 120.743 120.500 0.043 0.000 2.140 373 R HA 0.343 4.696 4.340 0.021 0.000 0.200 373 R C 2.399 178.802 176.300 0.172 0.000 1.069 373 R CA 1.329 57.495 56.100 0.110 0.000 1.088 373 R CB -0.662 29.635 30.300 -0.005 0.000 1.012 373 R HN 0.389 nan 8.270 nan 0.000 0.500 374 A N -0.089 122.768 122.820 0.061 0.000 1.902 374 A HA -0.099 4.233 4.320 0.021 0.000 0.217 374 A C 1.929 179.505 177.584 -0.013 0.000 1.181 374 A CA 1.901 53.945 52.037 0.012 0.000 0.623 374 A CB -0.688 18.326 19.000 0.023 0.000 0.818 374 A HN 0.292 nan 8.150 nan 0.000 0.443 375 S N -0.039 115.671 115.700 0.015 0.000 2.493 375 S HA -0.098 4.385 4.470 0.021 0.000 0.243 375 S C 1.642 176.238 174.600 -0.007 0.000 0.991 375 S CA 0.777 58.982 58.200 0.008 0.000 0.957 375 S CB -0.356 62.838 63.200 -0.010 0.000 0.756 375 S HN 0.518 nan 8.310 nan 0.000 0.521 376 I N 2.692 123.244 120.570 -0.029 0.000 2.530 376 I HA -0.164 4.019 4.170 0.021 0.000 0.257 376 I C 2.310 178.347 176.117 -0.134 0.000 1.179 376 I CA 1.310 62.511 61.300 -0.166 0.000 1.440 376 I CB -1.166 36.561 38.000 -0.454 0.000 1.087 376 I HN 0.375 nan 8.210 nan 0.000 0.440 377 S N 0.711 116.352 115.700 -0.098 0.000 2.400 377 S HA -0.176 4.306 4.470 0.021 0.000 0.232 377 S C 2.027 176.604 174.600 -0.039 0.000 1.025 377 S CA 1.038 59.186 58.200 -0.087 0.000 0.993 377 S CB -0.808 62.313 63.200 -0.132 0.000 0.808 377 S HN 0.532 nan 8.310 nan 0.000 0.478 378 L N 0.899 122.116 121.223 -0.009 0.000 2.093 378 L HA -0.009 4.343 4.340 0.021 0.000 0.208 378 L C 2.683 179.562 176.870 0.015 0.000 1.085 378 L CA 0.845 55.697 54.840 0.020 0.000 0.755 378 L CB -0.791 41.291 42.059 0.039 0.000 0.904 378 L HN 0.247 nan 8.230 nan 0.000 0.435 379 V N -0.222 119.697 119.914 0.008 0.000 2.358 379 V HA -0.248 3.884 4.120 0.021 0.000 0.246 379 V C 2.444 178.514 176.094 -0.040 0.000 1.047 379 V CA 1.230 63.533 62.300 0.004 0.000 1.035 379 V CB -0.357 31.464 31.823 -0.004 0.000 0.658 379 V HN 0.237 nan 8.190 nan 0.000 0.452 380 L N 0.539 121.724 121.223 -0.063 0.000 2.083 380 L HA -0.083 4.269 4.340 0.021 0.000 0.209 380 L C 2.608 179.457 176.870 -0.034 0.000 1.083 380 L CA 2.196 56.999 54.840 -0.062 0.000 0.752 380 L CB -1.435 40.572 42.059 -0.086 0.000 0.899 380 L HN 0.303 nan 8.230 nan 0.000 0.433 381 A N -0.639 122.168 122.820 -0.021 0.000 1.933 381 A HA -0.101 4.232 4.320 0.021 0.000 0.218 381 A C 2.426 180.009 177.584 -0.002 0.000 1.175 381 A CA 1.592 53.626 52.037 -0.005 0.000 0.628 381 A CB -1.275 17.731 19.000 0.010 0.000 0.814 381 A HN 0.437 nan 8.150 nan 0.000 0.444 382 G N -0.865 107.933 108.800 -0.003 0.000 2.422 382 G HA2 -0.266 3.707 3.960 0.021 0.000 0.218 382 G HA3 -0.266 3.707 3.960 0.021 0.000 0.218 382 G C 1.522 176.418 174.900 -0.008 0.000 1.146 382 G CA 1.318 46.414 45.100 -0.006 0.000 0.769 382 G HN 0.537 nan 8.290 nan 0.000 0.547 383 C N 0.694 119.986 119.300 -0.012 0.000 2.422 383 C HA 0.049 4.521 4.460 0.021 0.000 0.279 383 C C 2.566 177.561 174.990 0.007 0.000 1.305 383 C CA 0.846 59.861 59.018 -0.004 0.000 1.757 383 C CB -0.940 26.792 27.740 -0.013 0.000 1.962 383 C HN 0.667 nan 8.230 nan 0.000 0.499 384 I N -1.413 119.159 120.570 0.003 0.000 4.018 384 I HA 0.410 4.592 4.170 0.021 0.000 0.337 384 I C 0.950 177.075 176.117 0.012 0.000 1.327 384 I CA -0.142 61.162 61.300 0.007 0.000 1.100 384 I CB -0.320 37.680 38.000 -0.000 0.000 1.025 384 I HN 0.053 nan 8.210 nan 0.000 0.396 385 A N 1.926 124.755 122.820 0.014 0.000 2.304 385 A HA 0.544 4.877 4.320 0.021 0.000 0.271 385 A C 0.707 178.307 177.584 0.026 0.000 1.091 385 A CA 0.181 52.228 52.037 0.017 0.000 0.812 385 A CB 0.106 19.114 19.000 0.014 0.000 1.056 385 A HN 0.492 nan 8.150 nan 0.000 0.489 386 T N -0.465 114.105 114.554 0.026 0.000 2.898 386 T HA 0.536 4.899 4.350 0.021 0.000 0.301 386 T C 0.983 175.709 174.700 0.044 0.000 1.049 386 T CA 0.410 62.531 62.100 0.034 0.000 1.095 386 T CB 0.591 69.475 68.868 0.028 0.000 0.976 386 T HN 2.587 nan 8.240 nan 0.000 0.539 387 G N 1.283 110.121 108.800 0.064 0.000 2.552 387 G HA2 -0.230 3.742 3.960 0.021 0.000 0.265 387 G HA3 -0.230 3.742 3.960 0.021 0.000 0.265 387 G C -0.365 174.594 174.900 0.099 0.000 1.234 387 G CA 0.295 45.447 45.100 0.088 0.000 0.944 387 G HN 1.183 nan 8.290 nan 0.000 0.568 388 E N -0.355 119.875 120.200 0.050 0.000 2.191 388 E HA 0.641 5.003 4.350 0.021 0.000 0.274 388 E C -0.696 175.850 176.600 -0.090 0.000 0.948 388 E CA -0.318 56.025 56.400 -0.095 0.000 0.802 388 E CB 1.283 30.902 29.700 -0.134 0.000 1.137 388 E HN 0.488 nan 8.360 nan 0.000 0.397 389 T N 4.176 118.649 114.554 -0.134 0.000 2.861 389 T HA 0.444 4.807 4.350 0.021 0.000 0.287 389 T C -0.673 174.012 174.700 -0.025 0.000 1.003 389 T CA -0.642 61.428 62.100 -0.051 0.000 0.977 389 T CB 0.729 69.584 68.868 -0.021 0.000 0.996 389 T HN 0.309 nan 8.240 nan 0.000 0.448 390 I N 3.449 124.040 120.570 0.036 0.000 2.382 390 I HA 0.360 4.542 4.170 0.021 0.000 0.286 390 I C -0.349 175.828 176.117 0.100 0.000 1.002 390 I CA -0.832 60.537 61.300 0.114 0.000 1.135 390 I CB 1.497 39.587 38.000 0.151 0.000 1.288 390 I HN 0.334 nan 8.210 nan 0.000 0.448 391 V N 5.704 125.693 119.914 0.126 0.000 2.333 391 V HA 0.236 4.368 4.120 0.021 0.000 0.274 391 V C 0.123 176.212 176.094 -0.009 0.000 1.028 391 V CA -0.527 61.820 62.300 0.077 0.000 0.851 391 V CB 1.594 33.502 31.823 0.141 0.000 1.000 391 V HN 0.637 nan 8.190 nan 0.000 0.456 392 D N 3.777 124.160 120.400 -0.029 0.000 2.348 392 D HA 0.387 5.039 4.640 0.021 0.000 0.249 392 D C 0.718 176.956 176.300 -0.103 0.000 1.110 392 D CA -0.363 53.589 54.000 -0.081 0.000 0.967 392 D CB 0.648 41.427 40.800 -0.035 0.000 1.139 392 D HN 0.484 nan 8.370 nan 0.000 0.466 393 R N 1.269 121.699 120.500 -0.116 0.000 3.422 393 R HA -0.161 4.191 4.340 0.021 0.000 0.267 393 R C 1.172 177.273 176.300 -0.332 0.000 1.074 393 R CA 0.723 56.737 56.100 -0.145 0.000 0.718 393 R CB -2.327 27.917 30.300 -0.093 0.000 1.157 393 R HN 0.602 nan 8.270 nan 0.000 0.440 394 I N -2.284 118.093 120.570 -0.323 0.000 3.241 394 I HA -0.207 3.976 4.170 0.021 0.000 0.280 394 I C 2.139 178.080 176.117 -0.294 0.000 1.320 394 I CA 0.854 61.924 61.300 -0.384 0.000 1.413 394 I CB -0.560 36.945 38.000 -0.825 0.000 1.060 394 I HN 0.321 nan 8.210 nan 0.000 0.500 395 Y N 1.121 121.270 120.300 -0.252 0.000 2.315 395 Y HA -0.234 4.328 4.550 0.021 0.000 0.288 395 Y C 2.120 177.915 175.900 -0.175 0.000 1.154 395 Y CA 1.497 59.459 58.100 -0.229 0.000 1.229 395 Y CB -1.631 36.664 38.460 -0.274 0.000 0.980 395 Y HN 0.190 nan 8.280 nan 0.000 0.540 396 H N 0.248 118.987 119.070 -0.551 0.000 2.321 396 H HA -0.117 4.453 4.556 0.023 0.000 0.300 396 H C 2.056 177.333 175.328 -0.085 0.000 1.087 396 H CA 1.699 57.553 56.048 -0.323 0.000 1.319 396 H CB 0.016 29.531 29.762 -0.411 0.000 1.379 396 H HN 0.260 nan 8.280 nan 0.000 0.501 397 I N 1.052 121.662 120.570 0.067 0.000 2.208 397 I HA -0.244 3.938 4.170 0.021 0.000 0.245 397 I C 1.411 177.657 176.117 0.215 0.000 1.097 397 I CA 1.286 62.700 61.300 0.190 0.000 1.363 397 I CB -0.862 37.241 38.000 0.171 0.000 1.051 397 I HN 0.343 nan 8.210 nan 0.000 0.413 398 D N 0.637 121.106 120.400 0.115 0.000 2.309 398 D HA -0.145 4.507 4.640 0.021 0.000 0.212 398 D C 2.306 178.650 176.300 0.074 0.000 0.968 398 D CA 0.722 54.784 54.000 0.104 0.000 0.882 398 D CB -0.136 40.702 40.800 0.063 0.000 0.918 398 D HN 0.395 nan 8.370 nan 0.000 0.503 399 R N -0.196 120.347 120.500 0.071 0.000 2.119 399 R HA 0.032 4.384 4.340 0.021 0.000 0.222 399 R C 1.946 178.235 176.300 -0.018 0.000 1.088 399 R CA 1.096 57.218 56.100 0.037 0.000 0.984 399 R CB 0.061 30.395 30.300 0.057 0.000 0.884 399 R HN 0.086 nan 8.270 nan 0.000 0.447 400 G N -1.303 107.469 108.800 -0.048 0.000 3.324 400 G HA2 0.121 4.093 3.960 0.021 0.000 0.251 400 G HA3 0.121 4.093 3.960 0.021 0.000 0.251 400 G C -0.577 173.953 174.900 -0.618 0.000 1.072 400 G CA -0.087 44.831 45.100 -0.303 0.000 0.787 400 G HN 0.072 nan 8.290 nan 0.000 0.537 401 Y N 0.257 120.568 120.300 0.019 0.000 2.441 401 Y HA 0.346 4.908 4.550 0.019 0.000 0.334 401 Y C -0.367 175.543 175.900 0.018 0.000 1.061 401 Y CA -1.607 56.510 58.100 0.028 0.000 1.032 401 Y CB 1.448 39.931 38.460 0.038 0.000 1.266 401 Y HN 0.226 nan 8.280 nan 0.000 0.441 402 E N 2.820 123.102 120.200 0.137 0.000 2.249 402 E HA 0.298 4.660 4.350 0.021 0.000 0.280 402 E C -0.568 176.048 176.600 0.027 0.000 1.016 402 E CA -0.655 55.706 56.400 -0.064 0.000 0.830 402 E CB 0.611 30.217 29.700 -0.157 0.000 1.081 402 E HN 0.724 nan 8.360 nan 0.000 0.395 403 H N 1.601 120.764 119.070 0.154 0.000 2.594 403 H HA -0.198 4.370 4.556 0.021 0.000 0.316 403 H C 0.831 176.248 175.328 0.149 0.000 1.107 403 H CA 0.766 56.893 56.048 0.132 0.000 1.133 403 H CB -1.335 28.482 29.762 0.092 0.000 1.459 403 H HN 0.688 nan 8.280 nan 0.000 0.411 404 I N 1.202 121.922 120.570 0.249 0.000 2.264 404 I HA -0.248 3.935 4.170 0.021 0.000 0.248 404 I C 1.910 178.075 176.117 0.081 0.000 1.111 404 I CA 1.962 63.381 61.300 0.199 0.000 1.382 404 I CB 0.058 38.154 38.000 0.160 0.000 1.060 404 I HN 0.315 nan 8.210 nan 0.000 0.418 405 E N 0.165 120.382 120.200 0.027 0.000 2.072 405 E HA -0.189 4.174 4.350 0.021 0.000 0.191 405 E C 1.852 178.444 176.600 -0.014 0.000 0.985 405 E CA 1.462 57.801 56.400 -0.103 0.000 0.801 405 E CB -0.395 29.253 29.700 -0.086 0.000 0.750 405 E HN 0.476 nan 8.360 nan 0.000 0.452 406 D N 0.937 121.369 120.400 0.053 0.000 2.117 406 D HA -0.110 4.543 4.640 0.021 0.000 0.198 406 D C 1.632 177.933 176.300 0.002 0.000 0.982 406 D CA 1.051 55.068 54.000 0.027 0.000 0.828 406 D CB -0.121 40.697 40.800 0.029 0.000 0.967 406 D HN 0.139 nan 8.370 nan 0.000 0.464 407 K N 0.171 120.591 120.400 0.033 0.000 2.097 407 K HA -0.010 4.323 4.320 0.021 0.000 0.205 407 K C 2.293 178.850 176.600 -0.071 0.000 1.050 407 K CA 0.474 56.725 56.287 -0.061 0.000 0.938 407 K CB -0.026 32.447 32.500 -0.043 0.000 0.718 407 K HN 0.164 nan 8.250 nan 0.000 0.442 408 L N 0.418 121.661 121.223 0.033 0.000 2.072 408 L HA -0.094 4.258 4.340 0.021 0.000 0.205 408 L C 2.581 179.441 176.870 -0.017 0.000 1.079 408 L CA 0.926 55.788 54.840 0.036 0.000 0.752 408 L CB -0.265 41.802 42.059 0.013 0.000 0.906 408 L HN 0.126 nan 8.230 nan 0.000 0.436 409 R N -0.007 120.475 120.500 -0.030 0.000 2.105 409 R HA -0.133 4.219 4.340 0.021 0.000 0.239 409 R C 2.178 178.459 176.300 -0.031 0.000 1.135 409 R CA 1.335 57.419 56.100 -0.027 0.000 0.967 409 R CB -0.650 29.637 30.300 -0.022 0.000 0.861 409 R HN 0.420 nan 8.270 nan 0.000 0.442 410 G N 0.324 109.096 108.800 -0.047 0.000 2.535 410 G HA2 -0.159 3.813 3.960 0.021 0.000 0.218 410 G HA3 -0.159 3.813 3.960 0.021 0.000 0.218 410 G C 1.148 176.010 174.900 -0.063 0.000 1.122 410 G CA 0.315 45.379 45.100 -0.061 0.000 0.769 410 G HN 0.204 nan 8.290 nan 0.000 0.549 411 L N -0.431 120.759 121.223 -0.054 0.000 2.728 411 L HA 0.339 4.691 4.340 0.021 0.000 0.238 411 L C 1.802 178.661 176.870 -0.018 0.000 1.143 411 L CA 0.383 55.199 54.840 -0.039 0.000 0.937 411 L CB 0.398 42.440 42.059 -0.029 0.000 1.225 411 L HN 0.307 nan 8.230 nan 0.000 0.507 412 G N 0.177 108.967 108.800 -0.017 0.000 2.195 412 G HA2 -0.236 3.736 3.960 0.021 0.000 0.224 412 G HA3 -0.236 3.736 3.960 0.021 0.000 0.224 412 G C 0.429 175.328 174.900 -0.001 0.000 0.990 412 G CA -0.082 45.013 45.100 -0.009 0.000 0.639 412 G HN 0.434 nan 8.290 nan 0.000 0.514 413 A N -0.121 122.698 122.820 -0.002 0.000 2.407 413 A HA 0.665 4.998 4.320 0.021 0.000 0.248 413 A C 0.306 177.897 177.584 0.010 0.000 1.082 413 A CA 0.458 52.496 52.037 0.002 0.000 0.785 413 A CB 0.354 19.345 19.000 -0.015 0.000 1.020 413 A HN 0.330 nan 8.150 nan 0.000 0.489 414 K N 1.644 122.070 120.400 0.043 0.000 2.300 414 K HA 0.544 4.876 4.320 0.021 0.000 0.264 414 K C -0.801 175.853 176.600 0.090 0.000 1.083 414 K CA 0.414 56.756 56.287 0.090 0.000 0.958 414 K CB 0.840 33.439 32.500 0.164 0.000 1.318 414 K HN 0.597 nan 8.250 nan 0.000 0.448 415 I N 0.819 121.403 120.570 0.023 0.000 2.582 415 I HA 0.456 4.639 4.170 0.021 0.000 0.292 415 I C -1.529 174.592 176.117 0.006 0.000 1.066 415 I CA -0.705 60.570 61.300 -0.041 0.000 1.053 415 I CB 1.957 39.828 38.000 -0.216 0.000 1.241 415 I HN 0.388 nan 8.210 nan 0.000 0.421 416 E N 6.320 126.575 120.200 0.091 0.000 2.292 416 E HA 0.398 4.760 4.350 0.021 0.000 0.272 416 E C -1.350 175.478 176.600 0.379 0.000 0.881 416 E CA -0.698 55.812 56.400 0.183 0.000 0.754 416 E CB 1.824 31.627 29.700 0.172 0.000 1.201 416 E HN 0.577 nan 8.360 nan 0.000 0.425 417 R N 4.080 124.818 120.500 0.398 0.000 2.265 417 R HA 0.518 4.870 4.340 0.021 0.000 0.314 417 R C -0.850 175.679 176.300 0.383 0.000 1.053 417 R CA -0.198 56.177 56.100 0.459 0.000 0.931 417 R CB 0.188 30.718 30.300 0.383 0.000 1.024 417 R HN 0.487 nan 8.270 nan 0.000 0.457 418 F N 0.444 120.461 119.950 0.111 0.000 2.869 418 F HA 0.686 5.225 4.527 0.021 0.000 0.325 418 F C -1.514 174.305 175.800 0.032 0.000 1.184 418 F CA -1.056 56.984 58.000 0.066 0.000 0.951 418 F CB 1.208 40.248 39.000 0.066 0.000 1.421 418 F HN 0.454 nan 8.300 nan 0.000 0.501 419 S N -0.239 115.448 115.700 -0.022 0.000 2.556 419 S HA 0.870 5.352 4.470 0.021 0.000 0.271 419 S C -0.428 174.225 174.600 0.089 0.000 1.135 419 S CA -0.330 57.780 58.200 -0.151 0.000 0.858 419 S CB 0.993 64.153 63.200 -0.067 0.000 1.114 419 S HN 2.709 nan 8.310 nan 0.000 0.468 420 G N 0.000 108.817 108.800 0.029 0.000 5.446 420 G HA2 0.000 3.972 3.960 0.021 0.000 0.244 420 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 420 G CA 0.000 45.168 45.100 0.113 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925