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 2v5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE QKGPVFLKEP TNRIDFSNST GAEIEcKASG NPMPEIIWIR SDGTAVGDVP DATA SEQUENCE GLRQISSDGK LVFPPFRAED YRQEVHAQVY AcLARNQFGS IISRDVHVRA DATA SEQUENCE VVAQYYEADV NKEHVIRGNS AVIKcLIPSF VADFVEVVSW HTDEEENYFP DATA SEQUENCE GAEYDGKYLV LPSGELHIRE VGPEDGYKSY QcRTKHRLTG ETRLSATKGR DATA SEQUENCE LVITEPISSS APRTPALVQK PLELMVAHTI SLLcPAQGFP APSFRWYKFI DATA SEQUENCE EGTTRKQAVV LNDRVKQVSG TLIIKDAVVE DSGKYLcVVN NSVGGESVET DATA SEQUENCE VLTVTAPLSA KIDPPTQTVD FGRPAVFTCQ YTGNPIKTVS WMKDGKAIGH DATA SEQUENCE SESVLRIESV KKEDKGMYQC FVRNDRESAE ASAELKLG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.855 176.000 -0.241 0.000 1.003 1 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 1 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 2 K N 1.693 121.959 120.400 -0.224 0.000 2.427 2 K HA 0.777 5.120 4.320 0.038 0.000 0.252 2 K C -0.319 176.143 176.600 -0.229 0.000 0.931 2 K CA -0.003 56.123 56.287 -0.269 0.000 0.793 2 K CB 2.112 34.521 32.500 -0.153 0.000 1.211 2 K HN 0.754 nan 8.250 nan 0.000 0.426 3 G N 2.752 111.395 108.800 -0.262 0.000 2.634 3 G HA2 0.275 4.258 3.960 0.038 0.000 0.255 3 G HA3 0.275 4.258 3.960 0.038 0.000 0.255 3 G C -2.251 172.636 174.900 -0.022 0.000 1.205 3 G CA -0.995 44.120 45.100 0.024 0.000 0.884 3 G HN 0.447 nan 8.290 nan 0.000 0.549 4 P HA 0.288 nan 4.420 nan 0.000 0.272 4 P C -0.676 176.510 177.300 -0.190 0.000 1.223 4 P CA -0.152 62.869 63.100 -0.132 0.000 0.784 4 P CB 1.702 33.289 31.700 -0.188 0.000 0.923 5 V N 3.224 122.996 119.914 -0.236 0.000 2.851 5 V HA 0.433 4.575 4.120 0.038 0.000 0.307 5 V C -1.256 174.684 176.094 -0.257 0.000 1.129 5 V CA -0.916 61.248 62.300 -0.227 0.000 0.932 5 V CB 1.280 33.048 31.823 -0.092 0.000 1.024 5 V HN 0.183 nan 8.190 nan 0.000 0.426 6 F N 5.524 125.459 119.950 -0.026 0.000 2.495 6 F HA 0.379 4.925 4.527 0.031 0.000 0.365 6 F C 0.842 176.632 175.800 -0.017 0.000 1.090 6 F CA 0.209 58.192 58.000 -0.028 0.000 1.235 6 F CB 1.280 40.259 39.000 -0.036 0.000 1.119 6 F HN 0.481 nan 8.300 nan 0.000 0.562 7 L N 2.086 123.423 121.223 0.191 0.000 2.316 7 L HA 0.207 4.570 4.340 0.038 0.000 0.207 7 L C 0.092 177.023 176.870 0.103 0.000 1.070 7 L CA 0.750 55.656 54.840 0.110 0.000 0.820 7 L CB 0.065 42.167 42.059 0.071 0.000 0.992 7 L HN 0.411 nan 8.230 nan 0.000 0.466 8 K N 0.982 121.452 120.400 0.116 0.000 2.579 8 K HA 0.303 4.646 4.320 0.038 0.000 0.250 8 K C -1.044 175.565 176.600 0.014 0.000 0.952 8 K CA -0.277 56.049 56.287 0.066 0.000 0.857 8 K CB 1.868 34.405 32.500 0.061 0.000 1.123 8 K HN -0.040 nan 8.250 nan 0.000 0.433 9 E N 3.874 124.043 120.200 -0.052 0.000 2.283 9 E HA 0.178 4.551 4.350 0.038 0.000 0.278 9 E C -2.141 174.416 176.600 -0.072 0.000 1.027 9 E CA -1.993 54.288 56.400 -0.198 0.000 0.843 9 E CB 0.782 30.352 29.700 -0.216 0.000 1.062 9 E HN 0.283 nan 8.360 nan 0.000 0.401 10 P HA -0.074 nan 4.420 nan 0.000 0.266 10 P C 0.065 177.403 177.300 0.064 0.000 1.195 10 P CA -0.002 63.146 63.100 0.080 0.000 0.768 10 P CB 0.563 32.393 31.700 0.216 0.000 0.838 11 T N 1.236 115.839 114.554 0.083 0.000 2.680 11 T HA -0.011 4.362 4.350 0.038 0.000 0.314 11 T C 1.539 176.309 174.700 0.116 0.000 1.045 11 T CA 0.243 62.394 62.100 0.084 0.000 1.025 11 T CB -0.101 68.816 68.868 0.082 0.000 1.000 11 T HN 0.356 nan 8.240 nan 0.000 0.535 12 N N -0.140 118.630 118.700 0.118 0.000 2.290 12 N HA 0.081 4.844 4.740 0.038 0.000 0.179 12 N C 0.126 175.775 175.510 0.232 0.000 1.016 12 N CA 0.620 53.769 53.050 0.165 0.000 0.871 12 N CB 0.251 38.817 38.487 0.131 0.000 0.987 12 N HN 0.349 nan 8.380 nan 0.000 0.431 13 R N 0.627 121.232 120.500 0.176 0.000 2.502 13 R HA 0.374 4.737 4.340 0.038 0.000 0.300 13 R C -1.604 174.799 176.300 0.172 0.000 0.984 13 R CA -0.742 55.466 56.100 0.180 0.000 0.882 13 R CB 2.174 32.540 30.300 0.110 0.000 1.180 13 R HN -0.009 nan 8.270 nan 0.000 0.444 14 I N 2.821 123.515 120.570 0.206 0.000 2.439 14 I HA 0.281 4.474 4.170 0.038 0.000 0.283 14 I C -1.292 175.004 176.117 0.298 0.000 1.023 14 I CA -1.040 60.391 61.300 0.217 0.000 1.100 14 I CB 1.298 39.404 38.000 0.177 0.000 1.238 14 I HN 0.486 nan 8.210 nan 0.000 0.445 15 D N 8.772 129.343 120.400 0.286 0.000 2.256 15 D HA 0.607 5.269 4.640 0.038 0.000 0.246 15 D C -0.815 175.663 176.300 0.297 0.000 1.042 15 D CA 0.261 54.414 54.000 0.254 0.000 0.841 15 D CB 1.647 42.616 40.800 0.282 0.000 1.223 15 D HN 0.360 nan 8.370 nan 0.000 0.470 16 F N -1.534 118.406 119.950 -0.018 0.000 2.678 16 F HA 0.467 5.017 4.527 0.038 0.000 0.308 16 F C -0.348 175.411 175.800 -0.069 0.000 1.118 16 F CA -1.206 56.777 58.000 -0.029 0.000 0.959 16 F CB 1.263 40.271 39.000 0.014 0.000 1.305 16 F HN 0.146 nan 8.300 nan 0.000 0.443 17 S N 1.244 116.969 115.700 0.041 0.000 2.585 17 S HA 0.108 4.601 4.470 0.038 0.000 0.273 17 S C 1.181 175.749 174.600 -0.054 0.000 1.339 17 S CA -0.070 58.068 58.200 -0.104 0.000 1.028 17 S CB 0.433 63.586 63.200 -0.080 0.000 0.906 17 S HN 0.903 nan 8.310 nan 0.000 0.528 18 N N 2.394 120.922 118.700 -0.287 0.000 2.381 18 N HA -0.082 4.680 4.740 0.038 0.000 0.182 18 N C 1.077 176.390 175.510 -0.328 0.000 1.025 18 N CA 1.155 53.845 53.050 -0.600 0.000 0.888 18 N CB -0.454 37.259 38.487 -1.289 0.000 0.965 18 N HN 0.398 nan 8.380 nan 0.000 0.438 19 S N -0.565 115.028 115.700 -0.179 0.000 2.527 19 S HA 0.049 4.541 4.470 0.038 0.000 0.222 19 S C 1.417 176.021 174.600 0.007 0.000 0.985 19 S CA 0.761 58.910 58.200 -0.085 0.000 0.921 19 S CB 0.174 63.321 63.200 -0.089 0.000 0.772 19 S HN 0.516 nan 8.310 nan 0.000 0.529 20 T N 0.421 115.019 114.554 0.073 0.000 3.056 20 T HA 0.462 4.835 4.350 0.038 0.000 0.241 20 T C 1.146 175.924 174.700 0.130 0.000 1.006 20 T CA 0.531 62.692 62.100 0.102 0.000 1.115 20 T CB -0.182 68.760 68.868 0.123 0.000 0.939 20 T HN 0.564 nan 8.240 nan 0.000 0.462 21 G N 1.456 110.432 108.800 0.292 0.000 2.750 21 G HA2 0.257 4.240 3.960 0.038 0.000 0.228 21 G HA3 0.257 4.240 3.960 0.038 0.000 0.228 21 G C -0.419 174.218 174.900 -0.438 0.000 1.367 21 G CA -0.508 44.684 45.100 0.153 0.000 0.871 21 G HN 1.201 nan 8.290 nan 0.000 0.560 22 A N -0.377 122.116 122.820 -0.544 0.000 2.480 22 A HA 0.704 5.047 4.320 0.038 0.000 0.289 22 A C -0.521 176.936 177.584 -0.212 0.000 1.044 22 A CA -0.029 51.652 52.037 -0.592 0.000 0.761 22 A CB 1.294 19.507 19.000 -1.312 0.000 1.289 22 A HN 0.761 nan 8.150 nan 0.000 0.401 23 E N 2.063 122.174 120.200 -0.149 0.000 2.156 23 E HA 0.469 4.841 4.350 0.038 0.000 0.279 23 E C -0.940 175.612 176.600 -0.079 0.000 0.965 23 E CA -0.648 55.686 56.400 -0.111 0.000 0.789 23 E CB 1.618 31.273 29.700 -0.075 0.000 1.098 23 E HN 0.458 nan 8.360 nan 0.000 0.397 24 I N 2.815 123.326 120.570 -0.097 0.000 2.382 24 I HA 0.205 4.398 4.170 0.038 0.000 0.286 24 I C 0.061 176.228 176.117 0.084 0.000 1.002 24 I CA -0.578 60.711 61.300 -0.019 0.000 1.135 24 I CB 1.304 39.269 38.000 -0.059 0.000 1.288 24 I HN 0.565 nan 8.210 nan 0.000 0.448 25 E N 4.916 125.195 120.200 0.132 0.000 2.197 25 E HA 0.344 4.717 4.350 0.038 0.000 0.281 25 E C -1.308 175.419 176.600 0.210 0.000 0.995 25 E CA -0.374 56.125 56.400 0.166 0.000 0.808 25 E CB 1.757 31.513 29.700 0.092 0.000 1.093 25 E HN 0.686 nan 8.360 nan 0.000 0.394 26 c N 5.738 124.480 118.600 0.236 0.000 2.322 26 c HA 0.499 5.091 4.570 0.038 0.000 0.324 26 c C -0.831 173.322 174.090 0.105 0.000 1.249 26 c CA -0.572 55.818 56.329 0.101 0.000 1.453 26 c CB -0.345 42.112 42.510 -0.088 0.000 2.145 26 c HN 0.722 nan 8.230 nan 0.000 0.466 27 K N 3.938 124.411 120.400 0.120 0.000 2.292 27 K HA 0.804 5.147 4.320 0.038 0.000 0.257 27 K C -0.685 176.015 176.600 0.167 0.000 0.940 27 K CA -0.165 56.192 56.287 0.117 0.000 0.811 27 K CB 1.949 34.501 32.500 0.086 0.000 1.120 27 K HN 0.803 nan 8.250 nan 0.000 0.428 28 A N 1.408 124.287 122.820 0.097 0.000 2.498 28 A HA 0.662 5.004 4.320 0.038 0.000 0.298 28 A C -1.168 176.405 177.584 -0.018 0.000 1.075 28 A CA -0.606 51.443 52.037 0.021 0.000 0.714 28 A CB 2.015 20.970 19.000 -0.076 0.000 1.299 28 A HN 0.521 nan 8.150 nan 0.000 0.407 29 S N -0.547 115.124 115.700 -0.048 0.000 2.638 29 S HA 0.938 5.431 4.470 0.038 0.000 0.302 29 S C -0.113 174.449 174.600 -0.063 0.000 1.096 29 S CA 0.234 58.409 58.200 -0.041 0.000 0.953 29 S CB 1.788 64.972 63.200 -0.026 0.000 1.107 29 S HN 2.348 nan 8.310 nan 0.000 0.503 30 G N 1.675 110.445 108.800 -0.049 0.000 2.356 30 G HA2 0.304 4.287 3.960 0.038 0.000 0.294 30 G HA3 0.304 4.287 3.960 0.038 0.000 0.294 30 G C -2.064 172.809 174.900 -0.045 0.000 1.423 30 G CA -0.774 44.293 45.100 -0.055 0.000 0.806 30 G HN 0.750 nan 8.290 nan 0.000 0.527 31 N N 1.009 119.677 118.700 -0.053 0.000 2.577 31 N HA 0.477 5.240 4.740 0.038 0.000 0.275 31 N C -2.938 172.548 175.510 -0.039 0.000 1.091 31 N CA -1.338 51.687 53.050 -0.043 0.000 0.843 31 N CB 2.874 41.332 38.487 -0.049 0.000 1.295 31 N HN 0.152 nan 8.380 nan 0.000 0.530 32 P HA 0.056 nan 4.420 nan 0.000 0.271 32 P C -0.225 177.067 177.300 -0.013 0.000 1.233 32 P CA -0.270 62.825 63.100 -0.009 0.000 0.789 32 P CB 0.636 32.339 31.700 0.004 0.000 0.951 33 M N 3.655 123.248 119.600 -0.012 0.000 2.219 33 M HA 0.254 4.757 4.480 0.038 0.000 0.353 33 M C -2.219 174.073 176.300 -0.014 0.000 1.304 33 M CA -1.559 53.732 55.300 -0.015 0.000 1.115 33 M CB 0.105 32.700 32.600 -0.009 0.000 1.664 33 M HN 0.191 nan 8.290 nan 0.000 0.459 34 P HA 0.184 nan 4.420 nan 0.000 0.278 34 P C -1.641 175.647 177.300 -0.019 0.000 1.258 34 P CA -0.443 62.641 63.100 -0.028 0.000 0.811 34 P CB 0.429 32.094 31.700 -0.058 0.000 1.063 35 E N 1.302 121.491 120.200 -0.017 0.000 2.301 35 E HA 0.339 4.712 4.350 0.038 0.000 0.275 35 E C -0.559 176.028 176.600 -0.022 0.000 1.030 35 E CA -0.750 55.643 56.400 -0.010 0.000 0.852 35 E CB 0.484 30.181 29.700 -0.004 0.000 1.060 35 E HN 0.170 nan 8.360 nan 0.000 0.401 36 I N 4.375 124.936 120.570 -0.016 0.000 2.353 36 I HA 0.359 4.552 4.170 0.038 0.000 0.293 36 I C 0.120 176.205 176.117 -0.055 0.000 0.992 36 I CA -0.782 60.487 61.300 -0.051 0.000 1.268 36 I CB 0.607 38.579 38.000 -0.046 0.000 1.387 36 I HN 0.641 nan 8.210 nan 0.000 0.478 37 I N 4.686 125.185 120.570 -0.118 0.000 2.582 37 I HA 0.305 4.498 4.170 0.038 0.000 0.292 37 I C -1.120 174.904 176.117 -0.154 0.000 1.066 37 I CA -0.594 60.675 61.300 -0.052 0.000 1.053 37 I CB 2.165 40.157 38.000 -0.013 0.000 1.241 37 I HN 0.440 nan 8.210 nan 0.000 0.421 38 W N 6.885 128.202 121.300 0.028 0.000 2.417 38 W HA 0.646 5.332 4.660 0.043 0.000 0.317 38 W C -0.240 176.324 176.519 0.075 0.000 1.121 38 W CA -0.463 56.907 57.345 0.042 0.000 1.208 38 W CB 1.335 30.787 29.460 -0.014 0.000 1.253 38 W HN 0.243 nan 8.180 nan 0.000 0.533 39 I N -0.422 120.343 120.570 0.325 0.000 2.689 39 I HA 0.610 4.803 4.170 0.038 0.000 0.299 39 I C -0.195 176.094 176.117 0.287 0.000 1.059 39 I CA -1.693 59.748 61.300 0.235 0.000 1.055 39 I CB 1.673 39.741 38.000 0.113 0.000 1.243 39 I HN 0.272 nan 8.210 nan 0.000 0.425 40 R N 2.440 123.041 120.500 0.169 0.000 2.590 40 R HA 0.216 4.578 4.340 0.038 0.000 0.274 40 R C 0.340 176.637 176.300 -0.005 0.000 1.061 40 R CA -0.166 55.944 56.100 0.017 0.000 1.081 40 R CB 0.673 30.950 30.300 -0.039 0.000 0.984 40 R HN 0.727 nan 8.270 nan 0.000 0.448 41 S N 2.001 117.663 115.700 -0.063 0.000 2.967 41 S HA -0.047 4.445 4.470 0.038 0.000 0.254 41 S C 0.452 175.012 174.600 -0.067 0.000 1.089 41 S CA 0.129 58.290 58.200 -0.066 0.000 1.183 41 S CB -0.394 62.749 63.200 -0.094 0.000 0.848 41 S HN 0.583 nan 8.310 nan 0.000 0.477 42 D N -0.172 120.196 120.400 -0.054 0.000 2.340 42 D HA 0.190 4.853 4.640 0.038 0.000 0.217 42 D C 1.237 177.523 176.300 -0.023 0.000 1.081 42 D CA 0.562 54.539 54.000 -0.038 0.000 0.842 42 D CB -0.103 40.675 40.800 -0.036 0.000 0.934 42 D HN 0.392 nan 8.370 nan 0.000 0.511 43 G N -0.617 108.175 108.800 -0.015 0.000 2.218 43 G HA2 -0.211 3.772 3.960 0.038 0.000 0.216 43 G HA3 -0.211 3.772 3.960 0.038 0.000 0.216 43 G C 0.304 175.212 174.900 0.013 0.000 0.994 43 G CA 0.144 45.241 45.100 -0.005 0.000 0.637 43 G HN 0.428 nan 8.290 nan 0.000 0.505 44 T N 1.908 116.475 114.554 0.021 0.000 2.767 44 T HA 0.681 5.054 4.350 0.038 0.000 0.288 44 T C 0.634 175.372 174.700 0.063 0.000 0.963 44 T CA 0.520 62.639 62.100 0.031 0.000 1.019 44 T CB 1.545 70.424 68.868 0.019 0.000 0.923 44 T HN 1.283 nan 8.240 nan 0.000 0.468 45 A N 3.108 125.967 122.820 0.064 0.000 2.498 45 A HA 0.470 4.812 4.320 0.038 0.000 0.239 45 A C 0.584 178.230 177.584 0.104 0.000 1.068 45 A CA -0.545 51.548 52.037 0.093 0.000 0.766 45 A CB -0.101 18.940 19.000 0.069 0.000 1.003 45 A HN 0.870 nan 8.150 nan 0.000 0.497 46 V N 1.578 121.583 119.914 0.151 0.000 2.439 46 V HA 0.748 4.891 4.120 0.038 0.000 0.282 46 V C 0.804 176.939 176.094 0.069 0.000 1.039 46 V CA -0.213 62.167 62.300 0.133 0.000 0.913 46 V CB 0.530 32.485 31.823 0.220 0.000 0.983 46 V HN 1.201 nan 8.190 nan 0.000 0.460 47 G N 2.583 111.405 108.800 0.036 0.000 2.653 47 G HA2 0.389 4.372 3.960 0.038 0.000 0.265 47 G HA3 0.389 4.372 3.960 0.038 0.000 0.265 47 G C -0.842 174.036 174.900 -0.036 0.000 1.237 47 G CA -0.347 44.754 45.100 0.001 0.000 0.946 47 G HN 0.816 nan 8.290 nan 0.000 0.522 48 D N -1.121 119.249 120.400 -0.049 0.000 2.192 48 D HA 0.465 5.128 4.640 0.038 0.000 0.246 48 D C -0.372 175.885 176.300 -0.071 0.000 1.042 48 D CA -0.138 53.812 54.000 -0.083 0.000 0.847 48 D CB 2.003 42.757 40.800 -0.076 0.000 1.186 48 D HN 0.108 nan 8.370 nan 0.000 0.461 49 V N 3.355 123.213 119.914 -0.093 0.000 2.304 49 V HA 0.332 4.475 4.120 0.038 0.000 0.278 49 V C -2.274 173.778 176.094 -0.069 0.000 1.018 49 V CA -1.931 60.322 62.300 -0.078 0.000 0.814 49 V CB 1.164 32.928 31.823 -0.099 0.000 1.021 49 V HN 0.389 nan 8.190 nan 0.000 0.440 50 P HA 0.145 nan 4.420 nan 0.000 0.260 50 P C 1.168 178.462 177.300 -0.010 0.000 1.172 50 P CA 1.805 64.888 63.100 -0.028 0.000 0.760 50 P CB 0.514 32.205 31.700 -0.015 0.000 0.773 51 G N 2.316 111.116 108.800 0.001 0.000 2.241 51 G HA2 -0.269 3.714 3.960 0.038 0.000 0.244 51 G HA3 -0.269 3.714 3.960 0.038 0.000 0.244 51 G C 0.581 175.524 174.900 0.070 0.000 0.998 51 G CA 0.254 45.381 45.100 0.044 0.000 0.621 51 G HN 0.493 nan 8.290 nan 0.000 0.519 52 L N -1.447 119.783 121.223 0.012 0.000 2.663 52 L HA 0.494 4.857 4.340 0.038 0.000 0.218 52 L C 1.059 177.914 176.870 -0.026 0.000 1.043 52 L CA 0.363 55.214 54.840 0.018 0.000 0.876 52 L CB 0.712 42.709 42.059 -0.103 0.000 1.263 52 L HN 0.194 nan 8.230 nan 0.000 0.486 53 R N 0.775 121.164 120.500 -0.184 0.000 2.522 53 R HA 0.363 4.726 4.340 0.038 0.000 0.273 53 R C -1.825 174.272 176.300 -0.338 0.000 1.133 53 R CA -0.277 55.557 56.100 -0.444 0.000 0.969 53 R CB 1.597 31.636 30.300 -0.434 0.000 1.235 53 R HN 0.044 nan 8.270 nan 0.000 0.433 54 Q N 4.733 124.296 119.800 -0.395 0.000 2.269 54 Q HA 0.334 4.696 4.340 0.038 0.000 0.263 54 Q C -0.952 174.871 176.000 -0.295 0.000 0.983 54 Q CA -0.931 54.716 55.803 -0.260 0.000 0.777 54 Q CB 2.515 31.145 28.738 -0.180 0.000 1.273 54 Q HN 0.413 nan 8.270 nan 0.000 0.440 55 I N 2.373 122.808 120.570 -0.224 0.000 2.496 55 I HA 0.158 4.351 4.170 0.038 0.000 0.285 55 I C 0.654 176.718 176.117 -0.089 0.000 1.080 55 I CA 0.788 61.983 61.300 -0.174 0.000 1.404 55 I CB 0.967 38.938 38.000 -0.048 0.000 1.403 55 I HN 0.749 nan 8.210 nan 0.000 0.539 56 S N 3.047 118.710 115.700 -0.061 0.000 3.081 56 S HA 0.622 5.115 4.470 0.038 0.000 0.316 56 S C -0.368 174.242 174.600 0.017 0.000 1.089 56 S CA -0.748 57.433 58.200 -0.031 0.000 0.897 56 S CB 1.266 64.430 63.200 -0.060 0.000 1.358 56 S HN 0.393 nan 8.310 nan 0.000 0.678 57 S N 0.929 116.637 115.700 0.012 0.000 2.474 57 S HA 0.497 4.990 4.470 0.038 0.000 0.321 57 S C -1.184 173.435 174.600 0.031 0.000 1.080 57 S CA -0.652 57.563 58.200 0.024 0.000 1.106 57 S CB 0.292 63.499 63.200 0.012 0.000 0.984 57 S HN 0.584 nan 8.310 nan 0.000 0.464 58 D N 2.958 123.386 120.400 0.046 0.000 2.501 58 D HA 0.193 4.856 4.640 0.038 0.000 0.224 58 D C 1.452 177.806 176.300 0.090 0.000 1.202 58 D CA -0.085 53.949 54.000 0.056 0.000 0.829 58 D CB 0.165 40.989 40.800 0.041 0.000 1.023 58 D HN 0.614 nan 8.370 nan 0.000 0.499 59 G N 1.053 109.924 108.800 0.119 0.000 2.547 59 G HA2 -0.110 3.873 3.960 0.038 0.000 0.214 59 G HA3 -0.110 3.873 3.960 0.038 0.000 0.214 59 G C 0.546 175.669 174.900 0.371 0.000 1.254 59 G CA 0.257 45.481 45.100 0.207 0.000 0.817 59 G HN 0.170 nan 8.290 nan 0.000 0.551 60 K N -0.274 120.301 120.400 0.291 0.000 2.637 60 K HA 0.421 4.764 4.320 0.038 0.000 0.248 60 K C -1.939 174.587 176.600 -0.123 0.000 0.971 60 K CA -0.793 55.577 56.287 0.138 0.000 0.858 60 K CB 1.632 34.161 32.500 0.048 0.000 1.170 60 K HN 0.121 nan 8.250 nan 0.000 0.443 61 L N 5.634 126.620 121.223 -0.395 0.000 2.255 61 L HA 0.384 4.747 4.340 0.038 0.000 0.289 61 L C -1.344 175.127 176.870 -0.666 0.000 1.046 61 L CA -0.310 54.005 54.840 -0.876 0.000 0.816 61 L CB 1.330 42.367 42.059 -1.704 0.000 1.197 61 L HN 0.352 nan 8.230 nan 0.000 0.427 62 V N 6.169 125.699 119.914 -0.639 0.000 2.435 62 V HA 0.439 4.582 4.120 0.038 0.000 0.290 62 V C -0.536 175.168 176.094 -0.650 0.000 1.030 62 V CA -0.331 61.688 62.300 -0.468 0.000 0.881 62 V CB 1.364 33.028 31.823 -0.267 0.000 0.983 62 V HN 0.498 nan 8.190 nan 0.000 0.445 63 F N 6.022 125.850 119.950 -0.204 0.000 2.382 63 F HA 0.518 5.067 4.527 0.037 0.000 0.361 63 F C -2.173 173.635 175.800 0.013 0.000 1.109 63 F CA -2.583 55.379 58.000 -0.063 0.000 1.031 63 F CB 1.478 40.507 39.000 0.047 0.000 1.234 63 F HN 0.323 nan 8.300 nan 0.000 0.445 64 P HA 0.217 nan 4.420 nan 0.000 0.274 64 P C -2.618 174.887 177.300 0.342 0.000 1.237 64 P CA -1.631 61.580 63.100 0.185 0.000 0.793 64 P CB 0.095 31.867 31.700 0.120 0.000 0.977 65 P HA 0.114 nan 4.420 nan 0.000 0.266 65 P C -0.824 176.664 177.300 0.312 0.000 1.195 65 P CA 0.555 63.802 63.100 0.245 0.000 0.768 65 P CB -0.039 31.721 31.700 0.100 0.000 0.838 66 F N -0.692 119.316 119.950 0.097 0.000 2.629 66 F HA 0.665 5.215 4.527 0.038 0.000 0.316 66 F C -0.162 175.668 175.800 0.050 0.000 1.081 66 F CA -1.762 56.289 58.000 0.086 0.000 0.954 66 F CB 1.177 40.252 39.000 0.125 0.000 1.337 66 F HN 0.019 nan 8.300 nan 0.000 0.474 67 R N 0.790 121.366 120.500 0.127 0.000 2.582 67 R HA 0.548 4.911 4.340 0.038 0.000 0.271 67 R C 1.134 177.480 176.300 0.078 0.000 1.078 67 R CA 0.054 56.168 56.100 0.023 0.000 1.127 67 R CB 1.007 31.355 30.300 0.080 0.000 1.038 67 R HN 0.967 nan 8.270 nan 0.000 0.500 68 A N 2.632 125.438 122.820 -0.023 0.000 1.940 68 A HA -0.321 4.022 4.320 0.038 0.000 0.221 68 A C 1.903 179.592 177.584 0.175 0.000 1.190 68 A CA 2.321 54.376 52.037 0.030 0.000 0.647 68 A CB -0.701 18.287 19.000 -0.020 0.000 0.821 68 A HN 0.945 nan 8.150 nan 0.000 0.457 69 E N -1.150 119.138 120.200 0.147 0.000 2.274 69 E HA -0.125 4.248 4.350 0.038 0.000 0.194 69 E C 0.345 177.062 176.600 0.194 0.000 0.996 69 E CA 1.139 57.624 56.400 0.141 0.000 0.840 69 E CB -0.177 29.579 29.700 0.093 0.000 0.772 69 E HN 0.510 nan 8.360 nan 0.000 0.491 70 D N 0.022 120.591 120.400 0.280 0.000 2.363 70 D HA -0.003 4.660 4.640 0.038 0.000 0.214 70 D C -0.546 175.929 176.300 0.293 0.000 1.093 70 D CA -0.202 53.955 54.000 0.263 0.000 0.837 70 D CB -0.118 40.840 40.800 0.264 0.000 0.948 70 D HN 0.200 nan 8.370 nan 0.000 0.507 71 Y N 2.149 122.621 120.300 0.287 0.000 2.712 71 Y HA 0.018 4.591 4.550 0.038 0.000 0.333 71 Y C 0.041 176.043 175.900 0.168 0.000 1.225 71 Y CA 0.354 58.584 58.100 0.215 0.000 1.499 71 Y CB 0.375 38.988 38.460 0.256 0.000 1.288 71 Y HN -0.281 nan 8.280 nan 0.000 0.575 72 R N 5.976 126.182 120.500 -0.490 0.000 2.518 72 R HA 0.066 4.429 4.340 0.038 0.000 0.296 72 R C 0.713 176.648 176.300 -0.608 0.000 1.080 72 R CA -0.601 55.255 56.100 -0.407 0.000 0.922 72 R CB 1.622 31.769 30.300 -0.255 0.000 1.184 72 R HN 0.893 nan 8.270 nan 0.000 0.445 73 Q N 2.477 122.048 119.800 -0.382 0.000 2.029 73 Q HA -0.280 4.082 4.340 0.038 0.000 0.209 73 Q C 1.550 177.459 176.000 -0.151 0.000 0.999 73 Q CA 2.441 58.155 55.803 -0.149 0.000 0.857 73 Q CB 0.246 29.019 28.738 0.060 0.000 0.926 73 Q HN 0.619 nan 8.270 nan 0.000 0.415 74 E N -0.590 119.531 120.200 -0.130 0.000 2.187 74 E HA -0.197 4.176 4.350 0.038 0.000 0.199 74 E C 1.829 178.345 176.600 -0.139 0.000 1.004 74 E CA 1.767 58.097 56.400 -0.116 0.000 0.813 74 E CB -0.352 29.297 29.700 -0.085 0.000 0.736 74 E HN 0.358 nan 8.360 nan 0.000 0.468 75 V N 0.300 120.075 119.914 -0.232 0.000 2.672 75 V HA -0.054 4.089 4.120 0.038 0.000 0.242 75 V C 1.784 177.761 176.094 -0.194 0.000 1.059 75 V CA 1.398 63.574 62.300 -0.207 0.000 1.081 75 V CB -0.501 31.034 31.823 -0.481 0.000 0.752 75 V HN 0.285 nan 8.190 nan 0.000 0.472 76 H N -0.158 118.775 119.070 -0.228 0.000 2.562 76 H HA 0.485 5.064 4.556 0.038 0.000 0.267 76 H C 0.957 176.203 175.328 -0.136 0.000 0.959 76 H CA 0.559 56.437 56.048 -0.283 0.000 1.204 76 H CB 0.332 29.747 29.762 -0.579 0.000 1.430 76 H HN 0.420 nan 8.280 nan 0.000 0.545 77 A N 1.269 124.097 122.820 0.013 0.000 2.536 77 A HA 0.474 4.817 4.320 0.038 0.000 0.329 77 A C -0.687 176.887 177.584 -0.017 0.000 1.321 77 A CA -0.422 51.649 52.037 0.057 0.000 0.804 77 A CB 0.469 19.540 19.000 0.118 0.000 1.126 77 A HN 0.229 nan 8.150 nan 0.000 0.480 78 Q N 1.016 120.790 119.800 -0.043 0.000 2.386 78 Q HA 0.508 4.871 4.340 0.038 0.000 0.274 78 Q C -2.069 173.778 176.000 -0.255 0.000 1.011 78 Q CA -0.357 55.309 55.803 -0.228 0.000 0.867 78 Q CB 2.070 30.543 28.738 -0.443 0.000 1.409 78 Q HN 0.459 nan 8.270 nan 0.000 0.395 79 V N 4.915 124.636 119.914 -0.321 0.000 2.350 79 V HA 0.521 4.664 4.120 0.038 0.000 0.276 79 V C -0.818 175.082 176.094 -0.322 0.000 1.028 79 V CA -0.313 61.796 62.300 -0.319 0.000 0.860 79 V CB 0.208 31.805 31.823 -0.377 0.000 0.990 79 V HN 0.704 nan 8.190 nan 0.000 0.453 80 Y N 2.455 122.763 120.300 0.014 0.000 2.621 80 Y HA 0.866 5.438 4.550 0.037 0.000 0.334 80 Y C 0.397 176.393 175.900 0.160 0.000 1.074 80 Y CA -0.690 57.495 58.100 0.142 0.000 1.149 80 Y CB 2.038 40.665 38.460 0.278 0.000 1.302 80 Y HN 0.700 nan 8.280 nan 0.000 0.501 81 A N 0.026 123.086 122.820 0.400 0.000 2.594 81 A HA 0.643 4.986 4.320 0.038 0.000 0.291 81 A C -1.769 175.799 177.584 -0.028 0.000 1.105 81 A CA -0.741 51.395 52.037 0.166 0.000 0.694 81 A CB 1.085 20.117 19.000 0.053 0.000 1.291 81 A HN 0.867 nan 8.150 nan 0.000 0.410 82 c N 1.766 120.156 118.600 -0.350 0.000 2.329 82 c HA 0.799 5.392 4.570 0.038 0.000 0.329 82 c C -0.660 173.312 174.090 -0.196 0.000 1.275 82 c CA -0.533 55.369 56.329 -0.711 0.000 1.726 82 c CB -0.319 41.587 42.510 -1.006 0.000 2.291 82 c HN 0.847 nan 8.230 nan 0.000 0.514 83 L N 6.336 127.464 121.223 -0.158 0.000 2.343 83 L HA 0.696 5.059 4.340 0.038 0.000 0.278 83 L C -0.087 176.776 176.870 -0.013 0.000 0.996 83 L CA -0.129 54.717 54.840 0.010 0.000 0.831 83 L CB 1.344 43.395 42.059 -0.014 0.000 1.232 83 L HN 0.919 nan 8.230 nan 0.000 0.413 84 A N 6.064 128.881 122.820 -0.004 0.000 2.260 84 A HA 0.707 5.050 4.320 0.038 0.000 0.314 84 A C -0.590 176.934 177.584 -0.100 0.000 1.257 84 A CA -0.589 51.392 52.037 -0.094 0.000 0.871 84 A CB 0.885 19.746 19.000 -0.233 0.000 1.166 84 A HN 0.837 nan 8.150 nan 0.000 0.522 85 R N 2.121 122.584 120.500 -0.061 0.000 2.686 85 R HA 0.551 4.914 4.340 0.038 0.000 0.283 85 R C -0.924 175.363 176.300 -0.022 0.000 0.978 85 R CA -0.448 55.628 56.100 -0.041 0.000 0.897 85 R CB 1.315 31.597 30.300 -0.029 0.000 1.192 85 R HN 0.980 nan 8.270 nan 0.000 0.457 86 N N 0.773 119.472 118.700 -0.001 0.000 3.204 86 N HA 0.002 4.765 4.740 0.038 0.000 0.285 86 N C 0.091 175.627 175.510 0.043 0.000 1.536 86 N CA -0.702 52.361 53.050 0.022 0.000 0.832 86 N CB 0.495 38.999 38.487 0.028 0.000 1.645 86 N HN 0.634 nan 8.380 nan 0.000 0.586 87 Q N -0.935 118.901 119.800 0.060 0.000 2.181 87 Q HA -0.150 4.213 4.340 0.038 0.000 0.205 87 Q C 0.991 177.044 176.000 0.088 0.000 0.980 87 Q CA 1.400 57.241 55.803 0.062 0.000 0.862 87 Q CB -0.462 28.317 28.738 0.069 0.000 0.905 87 Q HN 0.541 nan 8.270 nan 0.000 0.429 88 F N 0.976 120.913 119.950 -0.020 0.000 2.149 88 F HA 0.238 4.786 4.527 0.034 0.000 0.294 88 F C 1.046 176.830 175.800 -0.026 0.000 1.095 88 F CA 1.608 59.598 58.000 -0.016 0.000 1.276 88 F CB 0.269 39.261 39.000 -0.014 0.000 1.023 88 F HN 0.239 nan 8.300 nan 0.000 0.480 89 G N -1.238 107.561 108.800 -0.001 0.000 2.430 89 G HA2 0.408 4.391 3.960 0.038 0.000 0.300 89 G HA3 0.408 4.391 3.960 0.038 0.000 0.300 89 G C -1.657 173.218 174.900 -0.042 0.000 1.330 89 G CA -0.534 44.502 45.100 -0.107 0.000 0.813 89 G HN 0.075 nan 8.290 nan 0.000 0.487 90 S N -0.629 115.028 115.700 -0.072 0.000 2.532 90 S HA 0.792 5.285 4.470 0.038 0.000 0.301 90 S C -0.164 174.401 174.600 -0.059 0.000 1.083 90 S CA -0.541 57.622 58.200 -0.061 0.000 1.025 90 S CB 1.180 64.351 63.200 -0.048 0.000 1.056 90 S HN 0.949 nan 8.310 nan 0.000 0.494 91 I N -0.280 120.246 120.570 -0.073 0.000 2.608 91 I HA 0.650 4.843 4.170 0.038 0.000 0.295 91 I C -1.089 175.124 176.117 0.161 0.000 1.049 91 I CA -1.021 60.270 61.300 -0.015 0.000 1.063 91 I CB 1.403 39.287 38.000 -0.194 0.000 1.248 91 I HN 0.441 nan 8.210 nan 0.000 0.424 92 I N 3.754 124.518 120.570 0.324 0.000 2.437 92 I HA 0.318 4.510 4.170 0.038 0.000 0.298 92 I C 0.821 177.254 176.117 0.527 0.000 0.984 92 I CA -0.451 61.081 61.300 0.387 0.000 1.214 92 I CB 2.130 40.272 38.000 0.235 0.000 1.365 92 I HN 0.881 nan 8.210 nan 0.000 0.469 93 S N 5.958 121.738 115.700 0.133 0.000 2.634 93 S HA 0.337 4.830 4.470 0.038 0.000 0.261 93 S C 0.320 174.997 174.600 0.129 0.000 1.271 93 S CA -0.865 57.179 58.200 -0.260 0.000 0.985 93 S CB 0.710 63.478 63.200 -0.720 0.000 0.968 93 S HN 0.723 nan 8.310 nan 0.000 0.568 94 R N 0.503 121.079 120.500 0.126 0.000 2.873 94 R HA 0.078 4.441 4.340 0.038 0.000 0.267 94 R C -0.924 175.422 176.300 0.076 0.000 1.009 94 R CA -0.209 56.008 56.100 0.194 0.000 1.152 94 R CB -0.393 29.979 30.300 0.119 0.000 1.047 94 R HN 0.585 nan 8.270 nan 0.000 0.470 95 D N 0.663 121.096 120.400 0.054 0.000 2.449 95 D HA 0.088 4.751 4.640 0.038 0.000 0.236 95 D C -0.422 175.907 176.300 0.049 0.000 1.149 95 D CA 0.122 54.117 54.000 -0.010 0.000 0.878 95 D CB 1.101 41.827 40.800 -0.123 0.000 1.198 95 D HN 0.224 nan 8.370 nan 0.000 0.446 96 V N 3.696 123.652 119.914 0.068 0.000 2.380 96 V HA 0.076 4.219 4.120 0.038 0.000 0.286 96 V C -0.024 176.155 176.094 0.142 0.000 1.015 96 V CA -0.745 61.663 62.300 0.180 0.000 0.834 96 V CB 1.083 33.089 31.823 0.306 0.000 1.009 96 V HN 0.448 nan 8.190 nan 0.000 0.428 97 H N 3.388 122.553 119.070 0.159 0.000 2.723 97 H HA 0.394 4.972 4.556 0.037 0.000 0.294 97 H C -0.510 174.912 175.328 0.157 0.000 1.079 97 H CA -0.197 55.930 56.048 0.131 0.000 1.411 97 H CB 2.156 31.969 29.762 0.085 0.000 1.439 97 H HN 0.349 nan 8.280 nan 0.000 0.474 98 V N 5.313 125.385 119.914 0.263 0.000 2.394 98 V HA 0.237 4.380 4.120 0.038 0.000 0.282 98 V C 0.280 176.456 176.094 0.137 0.000 1.031 98 V CA -0.478 61.951 62.300 0.214 0.000 0.881 98 V CB 1.546 33.507 31.823 0.230 0.000 0.982 98 V HN 0.681 nan 8.190 nan 0.000 0.451 99 R N 4.221 124.782 120.500 0.102 0.000 2.422 99 R HA 0.706 5.068 4.340 0.038 0.000 0.307 99 R C -0.498 175.641 176.300 -0.269 0.000 1.004 99 R CA -0.326 55.786 56.100 0.020 0.000 0.882 99 R CB 1.345 31.717 30.300 0.120 0.000 1.164 99 R HN 0.788 nan 8.270 nan 0.000 0.489 100 A N 3.574 126.161 122.820 -0.389 0.000 2.309 100 A HA 0.557 4.899 4.320 0.038 0.000 0.298 100 A C -0.693 176.736 177.584 -0.258 0.000 1.165 100 A CA -0.505 51.077 52.037 -0.759 0.000 0.821 100 A CB 1.272 19.898 19.000 -0.625 0.000 1.102 100 A HN 0.446 nan 8.150 nan 0.000 0.500 101 V N 3.619 123.323 119.914 -0.350 0.000 2.407 101 V HA 0.230 4.372 4.120 0.038 0.000 0.291 101 V C -0.057 175.876 176.094 -0.269 0.000 1.018 101 V CA -0.675 61.465 62.300 -0.266 0.000 0.842 101 V CB 1.448 33.039 31.823 -0.386 0.000 0.996 101 V HN 0.628 nan 8.190 nan 0.000 0.426 102 V N 4.668 124.435 119.914 -0.245 0.000 2.446 102 V HA 0.286 4.428 4.120 0.038 0.000 0.276 102 V C 1.132 177.104 176.094 -0.204 0.000 1.030 102 V CA -0.043 62.102 62.300 -0.259 0.000 1.033 102 V CB 1.024 32.703 31.823 -0.239 0.000 0.993 102 V HN 1.028 nan 8.190 nan 0.000 0.477 103 A N 5.795 128.484 122.820 -0.217 0.000 2.537 103 A HA 0.285 4.628 4.320 0.038 0.000 0.260 103 A C 0.178 177.701 177.584 -0.102 0.000 1.082 103 A CA 0.367 52.288 52.037 -0.193 0.000 0.765 103 A CB -0.119 18.762 19.000 -0.199 0.000 1.019 103 A HN 0.881 nan 8.150 nan 0.000 0.507 104 Q N 2.261 122.039 119.800 -0.036 0.000 2.315 104 Q HA 0.367 4.730 4.340 0.038 0.000 0.273 104 Q C -1.259 174.837 176.000 0.161 0.000 1.053 104 Q CA -0.851 54.991 55.803 0.065 0.000 0.817 104 Q CB 1.526 30.307 28.738 0.071 0.000 1.326 104 Q HN 0.740 nan 8.270 nan 0.000 0.423 105 Y N 3.992 124.324 120.300 0.054 0.000 3.032 105 Y HA -0.104 4.469 4.550 0.038 0.000 0.344 105 Y C -1.059 174.952 175.900 0.184 0.000 1.273 105 Y CA 1.338 59.469 58.100 0.052 0.000 1.588 105 Y CB 0.136 38.600 38.460 0.006 0.000 1.209 105 Y HN 0.560 nan 8.280 nan 0.000 0.597 106 Y N 1.823 121.707 120.300 -0.693 0.000 2.829 106 Y HA 0.720 5.293 4.550 0.038 0.000 0.322 106 Y C -1.646 173.883 175.900 -0.617 0.000 1.357 106 Y CA -1.224 56.652 58.100 -0.373 0.000 1.081 106 Y CB 1.346 39.740 38.460 -0.110 0.000 1.339 106 Y HN 0.536 nan 8.280 nan 0.000 0.469 107 E N 1.365 121.460 120.200 -0.176 0.000 2.388 107 E HA 0.657 5.030 4.350 0.038 0.000 0.289 107 E C -1.993 174.644 176.600 0.062 0.000 0.944 107 E CA -1.062 55.210 56.400 -0.213 0.000 0.792 107 E CB 1.700 31.355 29.700 -0.074 0.000 1.239 107 E HN 1.105 nan 8.360 nan 0.000 0.412 108 A N 3.413 126.265 122.820 0.053 0.000 2.310 108 A HA 0.523 4.866 4.320 0.038 0.000 0.299 108 A C -0.647 176.949 177.584 0.020 0.000 1.147 108 A CA -0.481 51.588 52.037 0.053 0.000 0.818 108 A CB 0.675 19.703 19.000 0.047 0.000 1.096 108 A HN 0.659 nan 8.150 nan 0.000 0.495 109 D N 0.542 120.962 120.400 0.033 0.000 2.433 109 D HA 0.521 5.183 4.640 0.038 0.000 0.236 109 D C -1.081 175.265 176.300 0.077 0.000 1.026 109 D CA -0.136 53.894 54.000 0.049 0.000 0.884 109 D CB 2.120 42.952 40.800 0.053 0.000 1.384 109 D HN 0.174 nan 8.370 nan 0.000 0.477 110 V N 2.801 122.779 119.914 0.106 0.000 2.444 110 V HA 0.322 4.465 4.120 0.038 0.000 0.294 110 V C 0.096 176.265 176.094 0.125 0.000 1.022 110 V CA -0.865 61.538 62.300 0.171 0.000 0.850 110 V CB 1.477 33.471 31.823 0.284 0.000 0.992 110 V HN 0.393 nan 8.190 nan 0.000 0.426 111 N N 2.723 121.484 118.700 0.102 0.000 2.530 111 N HA 0.446 5.209 4.740 0.038 0.000 0.283 111 N C -0.270 175.271 175.510 0.052 0.000 1.238 111 N CA -0.843 52.252 53.050 0.074 0.000 0.971 111 N CB 1.104 39.630 38.487 0.066 0.000 1.195 111 N HN 0.508 nan 8.380 nan 0.000 0.583 112 K N 0.763 121.179 120.400 0.027 0.000 2.489 112 K HA -0.029 4.314 4.320 0.038 0.000 0.278 112 K C -0.198 176.367 176.600 -0.058 0.000 1.000 112 K CA 0.511 56.770 56.287 -0.046 0.000 1.012 112 K CB 0.256 32.712 32.500 -0.074 0.000 0.903 112 K HN 0.380 nan 8.250 nan 0.000 0.485 113 E N 2.978 123.097 120.200 -0.134 0.000 2.145 113 E HA 0.113 4.486 4.350 0.038 0.000 0.262 113 E C -1.165 175.321 176.600 -0.191 0.000 0.883 113 E CA -0.500 55.839 56.400 -0.103 0.000 0.748 113 E CB 0.490 30.119 29.700 -0.118 0.000 1.140 113 E HN 0.404 nan 8.360 nan 0.000 0.417 114 H N 3.233 122.280 119.070 -0.037 0.000 2.620 114 H HA 0.447 5.026 4.556 0.038 0.000 0.313 114 H C -0.020 175.281 175.328 -0.045 0.000 1.075 114 H CA -0.427 55.598 56.048 -0.039 0.000 1.397 114 H CB 0.949 30.693 29.762 -0.030 0.000 1.446 114 H HN 0.364 nan 8.280 nan 0.000 0.493 115 V N 1.301 121.235 119.914 0.033 0.000 3.087 115 V HA 0.444 4.587 4.120 0.038 0.000 0.306 115 V C -0.334 175.749 176.094 -0.018 0.000 1.187 115 V CA -1.151 61.148 62.300 -0.002 0.000 0.999 115 V CB 2.212 34.008 31.823 -0.045 0.000 1.049 115 V HN 0.566 nan 8.190 nan 0.000 0.431 116 I N 2.830 123.387 120.570 -0.021 0.000 2.371 116 I HA 0.398 4.591 4.170 0.038 0.000 0.290 116 I C 0.979 177.062 176.117 -0.057 0.000 1.028 116 I CA -0.432 60.832 61.300 -0.060 0.000 1.345 116 I CB 1.004 38.982 38.000 -0.037 0.000 1.407 116 I HN 0.817 nan 8.210 nan 0.000 0.501 117 R N 4.944 125.388 120.500 -0.093 0.000 2.504 117 R HA -0.075 4.288 4.340 0.038 0.000 0.302 117 R C 1.037 177.331 176.300 -0.009 0.000 0.893 117 R CA 1.451 57.514 56.100 -0.061 0.000 1.138 117 R CB -0.037 30.211 30.300 -0.087 0.000 0.880 117 R HN 1.054 nan 8.270 nan 0.000 0.415 118 G N 2.893 111.703 108.800 0.015 0.000 2.213 118 G HA2 -0.257 3.726 3.960 0.038 0.000 0.236 118 G HA3 -0.257 3.726 3.960 0.038 0.000 0.236 118 G C -0.018 174.919 174.900 0.061 0.000 0.991 118 G CA 0.007 45.139 45.100 0.053 0.000 0.629 118 G HN 0.677 nan 8.290 nan 0.000 0.517 119 N N 1.007 119.736 118.700 0.048 0.000 2.483 119 N HA 0.445 5.208 4.740 0.038 0.000 0.269 119 N C 0.378 175.884 175.510 -0.007 0.000 1.209 119 N CA 0.248 53.332 53.050 0.057 0.000 0.969 119 N CB 0.859 39.382 38.487 0.060 0.000 1.173 119 N HN 0.300 nan 8.380 nan 0.000 0.475 120 S N 0.442 116.134 115.700 -0.015 0.000 2.579 120 S HA 0.389 4.882 4.470 0.038 0.000 0.275 120 S C 0.077 174.538 174.600 -0.231 0.000 1.345 120 S CA -0.698 57.401 58.200 -0.168 0.000 1.031 120 S CB 1.109 64.174 63.200 -0.225 0.000 0.892 120 S HN 0.673 nan 8.310 nan 0.000 0.529 121 A N 1.459 124.052 122.820 -0.378 0.000 2.435 121 A HA 0.736 5.079 4.320 0.038 0.000 0.304 121 A C -1.127 176.187 177.584 -0.450 0.000 1.064 121 A CA -0.693 51.148 52.037 -0.327 0.000 0.727 121 A CB 1.353 20.194 19.000 -0.264 0.000 1.284 121 A HN 0.609 nan 8.150 nan 0.000 0.415 122 V N 3.869 123.589 119.914 -0.324 0.000 2.409 122 V HA 0.324 4.467 4.120 0.038 0.000 0.290 122 V C -0.753 175.174 176.094 -0.278 0.000 1.017 122 V CA -0.442 61.677 62.300 -0.302 0.000 0.841 122 V CB 1.331 33.045 31.823 -0.182 0.000 1.003 122 V HN 0.707 nan 8.190 nan 0.000 0.426 123 I N 4.341 124.660 120.570 -0.419 0.000 2.342 123 I HA 0.485 4.678 4.170 0.038 0.000 0.291 123 I C 0.130 176.075 176.117 -0.288 0.000 1.010 123 I CA -0.601 60.443 61.300 -0.426 0.000 1.308 123 I CB 1.179 38.731 38.000 -0.747 0.000 1.400 123 I HN 0.500 nan 8.210 nan 0.000 0.488 124 K N 4.040 124.431 120.400 -0.015 0.000 2.164 124 K HA 0.398 4.741 4.320 0.038 0.000 0.258 124 K C -0.947 175.876 176.600 0.371 0.000 0.951 124 K CA -0.302 56.088 56.287 0.171 0.000 0.844 124 K CB 1.723 34.276 32.500 0.087 0.000 1.099 124 K HN 0.704 nan 8.250 nan 0.000 0.435 125 c N 5.649 124.488 118.600 0.399 0.000 2.265 125 c HA 0.445 5.038 4.570 0.038 0.000 0.332 125 c C -0.493 173.649 174.090 0.087 0.000 1.248 125 c CA -0.873 55.572 56.329 0.193 0.000 1.727 125 c CB -1.160 41.337 42.510 -0.022 0.000 2.348 125 c HN 0.676 nan 8.230 nan 0.000 0.519 126 L N 7.812 129.073 121.223 0.064 0.000 2.315 126 L HA 0.446 4.808 4.340 0.038 0.000 0.283 126 L C -0.084 176.779 176.870 -0.012 0.000 1.089 126 L CA 0.241 55.096 54.840 0.024 0.000 0.833 126 L CB 0.310 42.388 42.059 0.031 0.000 1.170 126 L HN 0.551 nan 8.230 nan 0.000 0.442 127 I N 4.859 125.395 120.570 -0.058 0.000 2.406 127 I HA 0.364 4.557 4.170 0.038 0.000 0.290 127 I C -1.988 174.005 176.117 -0.208 0.000 0.999 127 I CA -2.080 59.149 61.300 -0.118 0.000 1.124 127 I CB 1.802 39.711 38.000 -0.151 0.000 1.289 127 I HN 0.393 nan 8.210 nan 0.000 0.441 128 P HA 0.043 nan 4.420 nan 0.000 0.268 128 P C 0.760 177.653 177.300 -0.678 0.000 1.205 128 P CA -0.255 62.515 63.100 -0.551 0.000 0.771 128 P CB 0.675 31.871 31.700 -0.840 0.000 0.858 129 S N 1.392 116.797 115.700 -0.491 0.000 2.500 129 S HA -0.169 4.323 4.470 0.038 0.000 0.239 129 S C 1.153 175.601 174.600 -0.253 0.000 0.989 129 S CA 0.757 58.793 58.200 -0.272 0.000 0.951 129 S CB -1.272 61.886 63.200 -0.070 0.000 0.759 129 S HN 0.501 nan 8.310 nan 0.000 0.523 130 F N 0.809 120.734 119.950 -0.042 0.000 2.727 130 F HA 0.481 5.031 4.527 0.038 0.000 0.302 130 F C 1.504 177.296 175.800 -0.012 0.000 1.097 130 F CA -0.215 57.770 58.000 -0.025 0.000 1.330 130 F CB -0.268 38.739 39.000 0.011 0.000 1.084 130 F HN 0.203 nan 8.300 nan 0.000 0.578 131 V N -2.570 117.220 119.914 -0.207 0.000 3.605 131 V HA 0.547 4.690 4.120 0.038 0.000 0.284 131 V C 1.936 177.842 176.094 -0.313 0.000 1.386 131 V CA 0.510 62.721 62.300 -0.148 0.000 1.053 131 V CB -0.124 31.512 31.823 -0.311 0.000 0.857 131 V HN 0.138 nan 8.190 nan 0.000 0.436 132 A N 0.601 123.218 122.820 -0.338 0.000 2.125 132 A HA -0.154 4.189 4.320 0.038 0.000 0.219 132 A C 1.661 179.021 177.584 -0.374 0.000 1.156 132 A CA 1.893 53.740 52.037 -0.317 0.000 0.671 132 A CB -0.635 18.217 19.000 -0.247 0.000 0.794 132 A HN 0.552 nan 8.150 nan 0.000 0.459 133 D N -1.506 118.552 120.400 -0.571 0.000 2.347 133 D HA 0.022 4.684 4.640 0.038 0.000 0.215 133 D C 0.572 176.383 176.300 -0.816 0.000 0.976 133 D CA 0.881 54.419 54.000 -0.770 0.000 0.884 133 D CB -0.064 40.087 40.800 -1.080 0.000 0.915 133 D HN 0.571 nan 8.370 nan 0.000 0.526 134 F N -0.845 118.924 119.950 -0.300 0.000 2.789 134 F HA 0.195 4.744 4.527 0.037 0.000 0.320 134 F C 0.600 176.092 175.800 -0.514 0.000 1.079 134 F CA -0.289 57.437 58.000 -0.456 0.000 1.205 134 F CB 0.416 38.970 39.000 -0.743 0.000 1.046 134 F HN -0.335 nan 8.300 nan 0.000 0.586 135 V N 2.917 122.646 119.914 -0.309 0.000 2.435 135 V HA 0.406 4.549 4.120 0.038 0.000 0.290 135 V C -0.278 175.720 176.094 -0.161 0.000 1.030 135 V CA -0.815 61.323 62.300 -0.269 0.000 0.881 135 V CB 1.534 33.112 31.823 -0.409 0.000 0.983 135 V HN 0.212 nan 8.190 nan 0.000 0.445 136 E N 3.718 123.865 120.200 -0.089 0.000 2.343 136 E HA 0.644 5.017 4.350 0.038 0.000 0.270 136 E C -1.612 174.959 176.600 -0.048 0.000 0.895 136 E CA -0.831 55.535 56.400 -0.057 0.000 0.767 136 E CB 2.432 32.114 29.700 -0.031 0.000 1.248 136 E HN 0.248 nan 8.360 nan 0.000 0.440 137 V N 2.289 122.172 119.914 -0.052 0.000 2.546 137 V HA 0.061 4.204 4.120 0.038 0.000 0.284 137 V C 0.712 176.774 176.094 -0.053 0.000 1.050 137 V CA -0.198 62.044 62.300 -0.097 0.000 0.981 137 V CB 1.403 33.157 31.823 -0.115 0.000 0.990 137 V HN 0.719 nan 8.190 nan 0.000 0.474 138 V N 2.976 122.842 119.914 -0.080 0.000 3.307 138 V HA 0.238 4.380 4.120 0.038 0.000 0.244 138 V C 0.485 176.546 176.094 -0.055 0.000 1.196 138 V CA 1.151 63.450 62.300 -0.001 0.000 1.132 138 V CB 0.915 32.757 31.823 0.031 0.000 0.875 138 V HN 1.015 nan 8.190 nan 0.000 0.468 139 S N -2.484 113.065 115.700 -0.251 0.000 2.633 139 S HA 0.487 4.980 4.470 0.038 0.000 0.271 139 S C -2.101 172.084 174.600 -0.691 0.000 1.112 139 S CA -0.962 56.934 58.200 -0.507 0.000 0.828 139 S CB 0.867 63.537 63.200 -0.883 0.000 1.086 139 S HN 0.147 nan 8.310 nan 0.000 0.461 140 W N -0.069 120.809 121.300 -0.703 0.000 2.864 140 W HA 0.789 5.472 4.660 0.038 0.000 0.343 140 W C -0.335 175.597 176.519 -0.979 0.000 1.109 140 W CA -0.105 56.929 57.345 -0.518 0.000 1.192 140 W CB 1.770 31.172 29.460 -0.098 0.000 1.426 140 W HN 0.931 nan 8.180 nan 0.000 0.529 141 H N -0.805 118.384 119.070 0.198 0.000 3.037 141 H HA 0.598 5.177 4.556 0.038 0.000 0.355 141 H C -0.281 175.066 175.328 0.031 0.000 1.263 141 H CA -1.002 55.031 56.048 -0.025 0.000 1.129 141 H CB 2.074 31.787 29.762 -0.083 0.000 1.861 141 H HN 0.280 nan 8.280 nan 0.000 0.546 142 T N -2.266 112.290 114.554 0.004 0.000 2.930 142 T HA 0.188 4.561 4.350 0.038 0.000 0.290 142 T C 0.428 175.065 174.700 -0.105 0.000 1.052 142 T CA -0.795 61.221 62.100 -0.141 0.000 1.017 142 T CB 1.400 70.117 68.868 -0.252 0.000 1.137 142 T HN 0.662 nan 8.240 nan 0.000 0.511 143 D N -0.141 120.179 120.400 -0.134 0.000 2.350 143 D HA -0.055 4.607 4.640 0.038 0.000 0.216 143 D C 1.166 177.422 176.300 -0.075 0.000 0.968 143 D CA 0.668 54.617 54.000 -0.085 0.000 0.894 143 D CB -0.188 40.566 40.800 -0.076 0.000 0.909 143 D HN 0.657 nan 8.370 nan 0.000 0.520 144 E N -0.003 120.142 120.200 -0.092 0.000 2.479 144 E HA 0.078 4.451 4.350 0.038 0.000 0.193 144 E C -0.275 176.280 176.600 -0.075 0.000 1.049 144 E CA 0.002 56.360 56.400 -0.071 0.000 0.870 144 E CB 0.015 29.677 29.700 -0.063 0.000 0.944 144 E HN 0.226 nan 8.360 nan 0.000 0.492 145 E N -0.016 120.131 120.200 -0.088 0.000 2.645 145 E HA -0.159 4.214 4.350 0.038 0.000 0.282 145 E C -0.425 176.108 176.600 -0.111 0.000 1.013 145 E CA 0.137 56.490 56.400 -0.078 0.000 0.842 145 E CB -0.751 28.915 29.700 -0.057 0.000 1.396 145 E HN 0.107 nan 8.360 nan 0.000 0.404 146 E N 0.497 120.578 120.200 -0.198 0.000 2.283 146 E HA 0.420 4.792 4.350 0.038 0.000 0.267 146 E C -0.500 175.788 176.600 -0.520 0.000 1.045 146 E CA -0.438 55.738 56.400 -0.374 0.000 0.884 146 E CB 0.978 30.375 29.700 -0.505 0.000 1.106 146 E HN 0.196 nan 8.360 nan 0.000 0.408 147 N N 1.242 119.546 118.700 -0.660 0.000 2.295 147 N HA 0.316 5.079 4.740 0.038 0.000 0.293 147 N C -1.518 173.486 175.510 -0.844 0.000 1.040 147 N CA -0.493 52.229 53.050 -0.546 0.000 0.840 147 N CB 1.205 39.706 38.487 0.024 0.000 1.468 147 N HN 0.217 nan 8.380 nan 0.000 0.478 148 Y N 1.152 121.109 120.300 -0.573 0.000 2.409 148 Y HA 0.610 5.183 4.550 0.038 0.000 0.343 148 Y C -0.806 174.834 175.900 -0.433 0.000 0.973 148 Y CA -0.800 56.995 58.100 -0.507 0.000 1.064 148 Y CB 0.987 39.202 38.460 -0.407 0.000 1.207 148 Y HN 0.400 nan 8.280 nan 0.000 0.452 149 F N 2.325 122.492 119.950 0.363 0.000 2.593 149 F HA 0.650 5.200 4.527 0.038 0.000 0.320 149 F C -2.322 173.653 175.800 0.291 0.000 1.060 149 F CA -2.709 55.456 58.000 0.275 0.000 0.940 149 F CB 1.686 40.821 39.000 0.225 0.000 1.268 149 F HN 0.276 nan 8.300 nan 0.000 0.475 150 P HA 0.368 nan 4.420 nan 0.000 0.268 150 P C 0.179 177.599 177.300 0.200 0.000 1.205 150 P CA 0.596 63.837 63.100 0.235 0.000 0.771 150 P CB 0.799 32.602 31.700 0.172 0.000 0.858 151 G N 0.916 109.789 108.800 0.121 0.000 1.849 151 G HA2 0.308 4.290 3.960 0.038 0.000 0.066 151 G HA3 0.308 4.290 3.960 0.038 0.000 0.066 151 G C -0.942 173.957 174.900 -0.001 0.000 0.986 151 G CA 0.295 45.426 45.100 0.052 0.000 1.081 151 G HN 0.737 nan 8.290 nan 0.000 0.306 152 A N -0.103 122.682 122.820 -0.059 0.000 2.387 152 A HA 0.820 5.163 4.320 0.038 0.000 0.303 152 A C -0.297 177.191 177.584 -0.160 0.000 1.145 152 A CA 0.164 52.130 52.037 -0.118 0.000 0.801 152 A CB 1.471 20.379 19.000 -0.153 0.000 1.342 152 A HN 0.693 nan 8.150 nan 0.000 0.440 153 E N -0.145 119.989 120.200 -0.111 0.000 2.354 153 E HA 0.341 4.714 4.350 0.038 0.000 0.269 153 E C -1.504 175.055 176.600 -0.067 0.000 1.036 153 E CA 0.023 56.403 56.400 -0.033 0.000 0.876 153 E CB 0.379 30.059 29.700 -0.034 0.000 1.009 153 E HN 0.501 nan 8.360 nan 0.000 0.416 154 Y N 2.812 123.184 120.300 0.120 0.000 2.326 154 Y HA 0.101 4.674 4.550 0.038 0.000 0.337 154 Y C 0.211 176.226 175.900 0.191 0.000 1.023 154 Y CA -0.458 57.764 58.100 0.203 0.000 1.143 154 Y CB 1.179 39.848 38.460 0.348 0.000 1.183 154 Y HN 0.638 nan 8.280 nan 0.000 0.485 155 D N 2.538 123.104 120.400 0.276 0.000 2.811 155 D HA -0.211 4.452 4.640 0.038 0.000 0.231 155 D C 1.251 177.617 176.300 0.109 0.000 1.157 155 D CA 1.600 55.723 54.000 0.205 0.000 0.716 155 D CB -1.162 39.809 40.800 0.285 0.000 1.077 155 D HN 1.130 nan 8.370 nan 0.000 0.428 156 G N -0.038 108.798 108.800 0.060 0.000 2.179 156 G HA2 -0.413 3.569 3.960 0.038 0.000 0.257 156 G HA3 -0.413 3.569 3.960 0.038 0.000 0.257 156 G C 0.793 175.657 174.900 -0.061 0.000 1.010 156 G CA 1.429 46.529 45.100 -0.001 0.000 0.736 156 G HN 0.621 nan 8.290 nan 0.000 0.513 157 K N -1.983 118.349 120.400 -0.114 0.000 2.826 157 K HA 0.298 4.640 4.320 0.038 0.000 0.195 157 K C -0.257 176.008 176.600 -0.559 0.000 1.516 157 K CA -0.242 55.820 56.287 -0.376 0.000 1.213 157 K CB 0.617 32.762 32.500 -0.592 0.000 1.762 157 K HN 0.200 nan 8.250 nan 0.000 0.583 158 Y N 1.688 121.953 120.300 -0.058 0.000 2.335 158 Y HA 0.481 5.054 4.550 0.038 0.000 0.339 158 Y C -0.715 175.154 175.900 -0.052 0.000 0.987 158 Y CA -1.027 56.952 58.100 -0.202 0.000 1.140 158 Y CB 1.485 39.547 38.460 -0.663 0.000 1.173 158 Y HN -0.011 nan 8.280 nan 0.000 0.486 159 L N 4.170 125.419 121.223 0.044 0.000 2.409 159 L HA 0.643 5.006 4.340 0.038 0.000 0.272 159 L C -1.325 175.570 176.870 0.041 0.000 0.980 159 L CA -0.845 54.034 54.840 0.065 0.000 0.826 159 L CB 1.745 43.778 42.059 -0.043 0.000 1.268 159 L HN 0.386 nan 8.230 nan 0.000 0.407 160 V N 6.288 126.275 119.914 0.122 0.000 2.405 160 V HA 0.254 4.397 4.120 0.038 0.000 0.264 160 V C 0.590 176.741 176.094 0.096 0.000 1.048 160 V CA -0.380 61.999 62.300 0.132 0.000 0.966 160 V CB 0.476 32.453 31.823 0.257 0.000 1.015 160 V HN 0.609 nan 8.190 nan 0.000 0.477 161 L N 7.097 128.357 121.223 0.061 0.000 2.436 161 L HA 0.247 4.610 4.340 0.038 0.000 0.265 161 L C -1.046 175.849 176.870 0.041 0.000 1.168 161 L CA -1.530 53.325 54.840 0.024 0.000 0.815 161 L CB 0.491 42.557 42.059 0.010 0.000 1.109 161 L HN 0.371 nan 8.230 nan 0.000 0.462 162 P HA -0.196 nan 4.420 nan 0.000 0.216 162 P C 1.217 178.526 177.300 0.016 0.000 1.154 162 P CA 1.420 64.522 63.100 0.004 0.000 0.865 162 P CB 0.111 31.795 31.700 -0.026 0.000 0.789 163 S N -2.674 113.035 115.700 0.015 0.000 2.650 163 S HA 0.319 4.812 4.470 0.038 0.000 0.219 163 S C 1.602 176.234 174.600 0.053 0.000 0.960 163 S CA 0.402 58.615 58.200 0.021 0.000 0.925 163 S CB -0.915 62.291 63.200 0.009 0.000 0.775 163 S HN 0.337 nan 8.310 nan 0.000 0.525 164 G N 0.429 109.281 108.800 0.087 0.000 2.195 164 G HA2 -0.244 3.739 3.960 0.038 0.000 0.246 164 G HA3 -0.244 3.739 3.960 0.038 0.000 0.246 164 G C -0.178 174.902 174.900 0.301 0.000 0.984 164 G CA -0.016 45.178 45.100 0.157 0.000 0.633 164 G HN 0.564 nan 8.290 nan 0.000 0.525 165 E N -0.505 119.811 120.200 0.193 0.000 2.392 165 E HA 0.599 4.971 4.350 0.038 0.000 0.256 165 E C 0.103 176.675 176.600 -0.048 0.000 1.145 165 E CA -0.511 55.967 56.400 0.130 0.000 0.929 165 E CB 1.075 30.786 29.700 0.017 0.000 0.998 165 E HN 0.282 nan 8.360 nan 0.000 0.442 166 L N 2.551 123.490 121.223 -0.474 0.000 2.265 166 L HA 0.219 4.582 4.340 0.038 0.000 0.289 166 L C -1.091 175.525 176.870 -0.423 0.000 1.033 166 L CA -0.262 54.173 54.840 -0.675 0.000 0.814 166 L CB 0.752 41.959 42.059 -1.419 0.000 1.203 166 L HN 0.502 nan 8.230 nan 0.000 0.423 167 H N 6.389 125.265 119.070 -0.323 0.000 2.476 167 H HA 0.479 5.058 4.556 0.038 0.000 0.328 167 H C -1.273 173.887 175.328 -0.280 0.000 1.073 167 H CA -0.544 55.348 56.048 -0.260 0.000 1.229 167 H CB 1.183 30.832 29.762 -0.187 0.000 1.432 167 H HN 0.629 nan 8.280 nan 0.000 0.477 168 I N 5.560 125.863 120.570 -0.445 0.000 2.418 168 I HA 0.334 4.526 4.170 0.038 0.000 0.287 168 I C 0.297 176.213 176.117 -0.336 0.000 1.008 168 I CA -0.693 60.388 61.300 -0.364 0.000 1.104 168 I CB 1.726 39.512 38.000 -0.356 0.000 1.264 168 I HN 0.352 nan 8.210 nan 0.000 0.438 169 R N 4.359 124.750 120.500 -0.183 0.000 2.490 169 R HA 0.280 4.643 4.340 0.038 0.000 0.280 169 R C -0.373 175.858 176.300 -0.116 0.000 1.077 169 R CA -0.444 55.606 56.100 -0.084 0.000 1.065 169 R CB 0.330 30.604 30.300 -0.044 0.000 1.003 169 R HN 0.556 nan 8.270 nan 0.000 0.470 170 E N -0.129 120.035 120.200 -0.061 0.000 2.393 170 E HA -0.185 4.188 4.350 0.038 0.000 0.169 170 E C -0.960 175.613 176.600 -0.045 0.000 1.591 170 E CA 0.029 56.410 56.400 -0.032 0.000 0.661 170 E CB -1.000 28.689 29.700 -0.017 0.000 1.097 170 E HN 0.194 nan 8.360 nan 0.000 0.356 171 V N 1.352 121.235 119.914 -0.051 0.000 2.508 171 V HA 0.482 4.625 4.120 0.038 0.000 0.281 171 V C 1.269 177.352 176.094 -0.019 0.000 1.041 171 V CA 0.740 63.011 62.300 -0.049 0.000 1.016 171 V CB 1.481 33.262 31.823 -0.070 0.000 0.984 171 V HN 0.496 nan 8.190 nan 0.000 0.478 172 G N 5.101 113.901 108.800 -0.000 0.000 2.644 172 G HA2 0.570 4.552 3.960 0.038 0.000 0.307 172 G HA3 0.570 4.552 3.960 0.038 0.000 0.307 172 G C -1.911 173.006 174.900 0.028 0.000 1.250 172 G CA -1.158 43.952 45.100 0.015 0.000 0.996 172 G HN 0.486 nan 8.290 nan 0.000 0.489 173 P HA -0.128 nan 4.420 nan 0.000 0.219 173 P C 1.482 178.859 177.300 0.127 0.000 1.146 173 P CA 1.232 64.365 63.100 0.055 0.000 0.808 173 P CB 0.222 31.962 31.700 0.067 0.000 0.779 174 E N 0.361 120.655 120.200 0.156 0.000 2.268 174 E HA -0.182 4.191 4.350 0.038 0.000 0.195 174 E C 0.945 177.690 176.600 0.240 0.000 0.995 174 E CA 1.080 57.626 56.400 0.245 0.000 0.836 174 E CB -1.240 28.548 29.700 0.147 0.000 0.763 174 E HN 0.233 nan 8.360 nan 0.000 0.491 175 D N 1.264 121.745 120.400 0.134 0.000 2.371 175 D HA -0.010 4.653 4.640 0.038 0.000 0.221 175 D C 1.667 178.003 176.300 0.060 0.000 0.986 175 D CA 1.090 55.164 54.000 0.123 0.000 0.899 175 D CB -0.285 40.571 40.800 0.093 0.000 0.902 175 D HN 0.452 nan 8.370 nan 0.000 0.530 176 G N -0.619 108.140 108.800 -0.069 0.000 2.920 176 G HA2 -0.156 3.827 3.960 0.038 0.000 0.208 176 G HA3 -0.156 3.827 3.960 0.038 0.000 0.208 176 G C 0.347 174.985 174.900 -0.437 0.000 1.159 176 G CA -0.053 44.888 45.100 -0.265 0.000 0.784 176 G HN 0.247 nan 8.290 nan 0.000 0.535 177 Y N 0.380 120.689 120.300 0.015 0.000 2.867 177 Y HA 0.491 5.064 4.550 0.038 0.000 0.351 177 Y C 0.647 176.526 175.900 -0.034 0.000 1.046 177 Y CA -0.335 57.761 58.100 -0.007 0.000 1.520 177 Y CB 0.288 38.747 38.460 -0.002 0.000 1.337 177 Y HN -0.097 nan 8.280 nan 0.000 0.525 178 K N -0.145 120.245 120.400 -0.016 0.000 2.502 178 K HA 0.623 4.966 4.320 0.038 0.000 0.257 178 K C -1.050 175.406 176.600 -0.241 0.000 0.938 178 K CA -0.756 55.436 56.287 -0.158 0.000 0.819 178 K CB 2.263 34.635 32.500 -0.214 0.000 1.333 178 K HN -0.029 nan 8.250 nan 0.000 0.434 179 S N 1.697 117.177 115.700 -0.367 0.000 2.557 179 S HA 0.580 5.073 4.470 0.038 0.000 0.291 179 S C -1.760 172.619 174.600 -0.369 0.000 1.116 179 S CA -0.547 57.519 58.200 -0.222 0.000 0.992 179 S CB 0.457 63.610 63.200 -0.079 0.000 1.028 179 S HN 0.423 nan 8.310 nan 0.000 0.484 180 Y N 2.870 123.233 120.300 0.104 0.000 2.377 180 Y HA 0.550 5.123 4.550 0.038 0.000 0.339 180 Y C 0.365 176.434 175.900 0.283 0.000 1.011 180 Y CA -0.687 57.539 58.100 0.209 0.000 1.093 180 Y CB 1.615 40.191 38.460 0.193 0.000 1.201 180 Y HN 0.666 nan 8.280 nan 0.000 0.455 181 Q N 1.847 121.909 119.800 0.436 0.000 2.389 181 Q HA 0.762 5.125 4.340 0.038 0.000 0.277 181 Q C -1.338 174.688 176.000 0.044 0.000 1.082 181 Q CA -1.058 54.886 55.803 0.236 0.000 0.810 181 Q CB 1.898 30.704 28.738 0.114 0.000 1.374 181 Q HN 0.784 nan 8.270 nan 0.000 0.422 182 c N 0.339 118.712 118.600 -0.378 0.000 2.365 182 c HA 0.777 5.370 4.570 0.038 0.000 0.349 182 c C -0.065 173.840 174.090 -0.309 0.000 1.191 182 c CA -0.961 54.904 56.329 -0.772 0.000 2.114 182 c CB 1.067 42.792 42.510 -1.308 0.000 2.367 182 c HN 1.010 nan 8.230 nan 0.000 0.530 183 R N 1.302 121.645 120.500 -0.263 0.000 2.265 183 R HA 0.619 4.982 4.340 0.038 0.000 0.319 183 R C -0.199 176.017 176.300 -0.139 0.000 1.006 183 R CA 0.256 56.283 56.100 -0.122 0.000 0.880 183 R CB 1.294 31.604 30.300 0.015 0.000 1.077 183 R HN 1.048 nan 8.270 nan 0.000 0.454 184 T N 0.688 115.207 114.554 -0.059 0.000 2.887 184 T HA 0.419 4.792 4.350 0.038 0.000 0.288 184 T C -0.600 174.138 174.700 0.064 0.000 1.021 184 T CA -0.966 61.133 62.100 -0.001 0.000 1.000 184 T CB 2.147 71.057 68.868 0.070 0.000 1.034 184 T HN 0.462 nan 8.240 nan 0.000 0.467 185 K N 1.037 121.474 120.400 0.062 0.000 2.345 185 K HA 0.281 4.624 4.320 0.038 0.000 0.255 185 K C -1.127 175.539 176.600 0.111 0.000 0.934 185 K CA -0.810 55.535 56.287 0.097 0.000 0.801 185 K CB 1.070 33.612 32.500 0.069 0.000 1.137 185 K HN 0.815 nan 8.250 nan 0.000 0.424 186 H N 4.863 123.977 119.070 0.073 0.000 2.594 186 H HA 0.120 4.699 4.556 0.038 0.000 0.304 186 H C 0.653 176.010 175.328 0.049 0.000 1.068 186 H CA -0.055 56.025 56.048 0.054 0.000 1.308 186 H CB 1.020 30.826 29.762 0.075 0.000 1.409 186 H HN 0.741 nan 8.280 nan 0.000 0.460 187 R N 3.983 124.539 120.500 0.094 0.000 2.237 187 R HA -0.010 4.353 4.340 0.038 0.000 0.219 187 R C 0.929 177.344 176.300 0.192 0.000 1.080 187 R CA 0.858 57.040 56.100 0.136 0.000 0.995 187 R CB 0.023 30.377 30.300 0.090 0.000 0.875 187 R HN 0.440 nan 8.270 nan 0.000 0.462 188 L N 1.040 122.465 121.223 0.336 0.000 2.162 188 L HA 0.005 4.368 4.340 0.038 0.000 0.205 188 L C 2.391 179.302 176.870 0.069 0.000 1.086 188 L CA 1.521 56.460 54.840 0.165 0.000 0.778 188 L CB -0.375 41.709 42.059 0.043 0.000 0.928 188 L HN 0.410 nan 8.230 nan 0.000 0.446 189 T N -3.737 110.829 114.554 0.020 0.000 3.065 189 T HA 0.131 4.504 4.350 0.038 0.000 0.252 189 T C 1.595 176.299 174.700 0.007 0.000 1.099 189 T CA 0.523 62.575 62.100 -0.081 0.000 1.063 189 T CB 0.323 69.049 68.868 -0.236 0.000 0.948 189 T HN 0.430 nan 8.240 nan 0.000 0.506 190 G N 1.752 110.598 108.800 0.077 0.000 2.200 190 G HA2 -0.262 3.721 3.960 0.038 0.000 0.268 190 G HA3 -0.262 3.721 3.960 0.038 0.000 0.268 190 G C -0.077 174.860 174.900 0.062 0.000 0.986 190 G CA 0.423 45.566 45.100 0.072 0.000 0.677 190 G HN 0.623 nan 8.290 nan 0.000 0.532 191 E N 1.124 121.358 120.200 0.058 0.000 2.360 191 E HA 0.424 4.797 4.350 0.038 0.000 0.269 191 E C 0.952 177.602 176.600 0.084 0.000 1.022 191 E CA 0.762 57.189 56.400 0.046 0.000 0.887 191 E CB 1.027 30.732 29.700 0.007 0.000 0.990 191 E HN 0.597 nan 8.360 nan 0.000 0.426 192 T N 0.787 115.368 114.554 0.044 0.000 2.942 192 T HA 0.790 5.163 4.350 0.038 0.000 0.289 192 T C 0.026 174.719 174.700 -0.013 0.000 1.044 192 T CA -0.996 61.127 62.100 0.039 0.000 1.023 192 T CB 2.038 70.925 68.868 0.032 0.000 1.123 192 T HN 0.366 nan 8.240 nan 0.000 0.512 193 R N 0.624 121.106 120.500 -0.031 0.000 2.594 193 R HA 0.435 4.797 4.340 0.038 0.000 0.265 193 R C -1.166 175.081 176.300 -0.090 0.000 1.070 193 R CA -0.775 55.268 56.100 -0.095 0.000 0.909 193 R CB 1.941 32.122 30.300 -0.198 0.000 1.243 193 R HN 0.626 nan 8.270 nan 0.000 0.455 194 L N 1.747 122.911 121.223 -0.099 0.000 2.418 194 L HA 0.324 4.687 4.340 0.038 0.000 0.265 194 L C 0.805 177.619 176.870 -0.095 0.000 1.143 194 L CA -0.336 54.447 54.840 -0.095 0.000 0.809 194 L CB 1.402 43.404 42.059 -0.095 0.000 1.124 194 L HN 0.708 nan 8.230 nan 0.000 0.456 195 S N 1.041 116.691 115.700 -0.084 0.000 2.579 195 S HA 0.244 4.737 4.470 0.038 0.000 0.275 195 S C 0.807 175.386 174.600 -0.035 0.000 1.345 195 S CA -0.146 58.015 58.200 -0.065 0.000 1.031 195 S CB 1.464 64.629 63.200 -0.059 0.000 0.892 195 S HN 0.708 nan 8.310 nan 0.000 0.529 196 A N 2.010 124.819 122.820 -0.019 0.000 2.081 196 A HA 0.280 4.623 4.320 0.038 0.000 0.214 196 A C 1.334 178.930 177.584 0.021 0.000 1.158 196 A CA 0.849 52.888 52.037 0.004 0.000 0.724 196 A CB -0.787 18.227 19.000 0.024 0.000 0.826 196 A HN 1.088 nan 8.150 nan 0.000 0.463 197 T N -2.430 112.143 114.554 0.032 0.000 2.940 197 T HA 0.650 5.023 4.350 0.038 0.000 0.288 197 T C -0.656 174.080 174.700 0.062 0.000 1.045 197 T CA -0.908 61.218 62.100 0.044 0.000 1.018 197 T CB 1.748 70.646 68.868 0.051 0.000 1.151 197 T HN 0.157 nan 8.240 nan 0.000 0.529 198 K N -0.032 120.411 120.400 0.071 0.000 2.318 198 K HA 0.670 5.012 4.320 0.038 0.000 0.249 198 K C -0.180 176.493 176.600 0.121 0.000 0.942 198 K CA -1.099 55.253 56.287 0.108 0.000 0.808 198 K CB 2.502 35.048 32.500 0.077 0.000 1.189 198 K HN 0.883 nan 8.250 nan 0.000 0.428 199 G N 1.133 110.047 108.800 0.189 0.000 2.489 199 G HA2 0.627 4.610 3.960 0.038 0.000 0.327 199 G HA3 0.627 4.610 3.960 0.038 0.000 0.327 199 G C -0.822 174.197 174.900 0.200 0.000 1.189 199 G CA -0.761 44.437 45.100 0.164 0.000 0.962 199 G HN 0.644 nan 8.290 nan 0.000 0.486 200 R N -0.103 120.461 120.500 0.108 0.000 2.837 200 R HA 0.616 4.979 4.340 0.038 0.000 0.271 200 R C -1.240 175.060 176.300 0.001 0.000 0.993 200 R CA -1.017 55.138 56.100 0.092 0.000 0.931 200 R CB 1.572 31.871 30.300 -0.002 0.000 1.206 200 R HN 0.340 nan 8.270 nan 0.000 0.474 201 L N 2.032 123.254 121.223 -0.002 0.000 2.290 201 L HA 0.349 4.712 4.340 0.038 0.000 0.284 201 L C -0.487 176.290 176.870 -0.156 0.000 1.078 201 L CA -1.048 53.734 54.840 -0.096 0.000 0.815 201 L CB 1.715 43.743 42.059 -0.052 0.000 1.162 201 L HN 0.368 nan 8.230 nan 0.000 0.435 202 V N 5.106 124.865 119.914 -0.259 0.000 2.333 202 V HA 0.314 4.457 4.120 0.038 0.000 0.274 202 V C 0.099 176.110 176.094 -0.138 0.000 1.028 202 V CA -0.462 61.692 62.300 -0.244 0.000 0.851 202 V CB 1.273 32.864 31.823 -0.387 0.000 1.000 202 V HN 0.439 nan 8.190 nan 0.000 0.456 203 I N 4.081 124.594 120.570 -0.095 0.000 2.342 203 I HA 0.341 4.534 4.170 0.038 0.000 0.291 203 I C 0.767 176.856 176.117 -0.047 0.000 1.010 203 I CA 0.574 61.835 61.300 -0.064 0.000 1.308 203 I CB 1.535 39.498 38.000 -0.063 0.000 1.400 203 I HN 0.540 nan 8.210 nan 0.000 0.488 204 T N 5.596 120.124 114.554 -0.044 0.000 2.837 204 T HA 0.283 4.656 4.350 0.038 0.000 0.285 204 T C -0.073 174.551 174.700 -0.127 0.000 0.984 204 T CA -0.659 61.402 62.100 -0.065 0.000 1.049 204 T CB 0.736 69.572 68.868 -0.055 0.000 0.947 204 T HN 0.334 nan 8.240 nan 0.000 0.472 205 E N 4.316 124.439 120.200 -0.128 0.000 2.089 205 E HA 0.302 4.674 4.350 0.038 0.000 0.284 205 E C -2.249 174.211 176.600 -0.234 0.000 1.023 205 E CA -1.898 54.394 56.400 -0.180 0.000 0.819 205 E CB 1.082 30.718 29.700 -0.107 0.000 1.076 205 E HN 0.399 nan 8.360 nan 0.000 0.396 206 P HA 0.345 nan 4.420 nan 0.000 0.287 206 P C 0.433 177.593 177.300 -0.234 0.000 1.270 206 P CA -0.610 62.269 63.100 -0.370 0.000 0.844 206 P CB 1.193 32.547 31.700 -0.576 0.000 1.068 207 I N -1.474 119.064 120.570 -0.053 0.000 3.039 207 I HA 0.077 4.270 4.170 0.038 0.000 0.270 207 I C 0.914 177.116 176.117 0.143 0.000 1.150 207 I CA 0.644 61.973 61.300 0.049 0.000 1.448 207 I CB -1.528 36.490 38.000 0.030 0.000 1.197 207 I HN 0.176 nan 8.210 nan 0.000 0.450 208 S N 1.724 117.492 115.700 0.114 0.000 2.576 208 S HA 0.263 4.755 4.470 0.038 0.000 0.276 208 S C 0.643 175.402 174.600 0.265 0.000 1.339 208 S CA -0.291 57.990 58.200 0.135 0.000 1.039 208 S CB 0.864 64.111 63.200 0.078 0.000 0.902 208 S HN 0.222 nan 8.310 nan 0.000 0.516 209 S N 2.070 117.884 115.700 0.189 0.000 2.614 209 S HA 0.550 5.043 4.470 0.038 0.000 0.265 209 S C -0.046 174.620 174.600 0.110 0.000 1.303 209 S CA -0.790 57.498 58.200 0.146 0.000 1.000 209 S CB 0.802 63.984 63.200 -0.029 0.000 0.935 209 S HN 0.832 nan 8.310 nan 0.000 0.551 210 S N -0.151 115.604 115.700 0.092 0.000 2.592 210 S HA 0.670 5.163 4.470 0.038 0.000 0.275 210 S C -0.533 174.081 174.600 0.022 0.000 1.169 210 S CA -0.963 57.273 58.200 0.059 0.000 0.958 210 S CB 0.913 64.159 63.200 0.078 0.000 1.095 210 S HN 0.964 nan 8.310 nan 0.000 0.471 211 A N 3.241 126.058 122.820 -0.005 0.000 2.507 211 A HA 0.600 4.943 4.320 0.038 0.000 0.235 211 A C -2.438 175.131 177.584 -0.025 0.000 1.070 211 A CA -0.918 51.102 52.037 -0.029 0.000 0.768 211 A CB -1.022 17.958 19.000 -0.033 0.000 1.011 211 A HN 0.638 nan 8.150 nan 0.000 0.502 212 P HA 0.142 nan 4.420 nan 0.000 0.264 212 P C -0.391 176.886 177.300 -0.038 0.000 1.183 212 P CA 0.436 63.498 63.100 -0.062 0.000 0.763 212 P CB 0.334 31.957 31.700 -0.128 0.000 0.807 213 R N 1.727 122.216 120.500 -0.017 0.000 2.532 213 R HA 0.491 4.853 4.340 0.038 0.000 0.297 213 R C -0.659 175.644 176.300 0.005 0.000 0.984 213 R CA -0.445 55.651 56.100 -0.006 0.000 0.884 213 R CB 1.189 31.490 30.300 0.001 0.000 1.182 213 R HN 0.516 nan 8.270 nan 0.000 0.442 214 T N 1.465 116.022 114.554 0.006 0.000 2.945 214 T HA 0.593 4.966 4.350 0.038 0.000 0.286 214 T C -2.311 172.400 174.700 0.018 0.000 1.025 214 T CA -1.835 60.277 62.100 0.019 0.000 1.039 214 T CB 1.554 70.432 68.868 0.017 0.000 1.068 214 T HN 0.332 nan 8.240 nan 0.000 0.497 215 P HA 0.356 nan 4.420 nan 0.000 0.272 215 P C 0.842 178.152 177.300 0.018 0.000 1.230 215 P CA -0.541 62.572 63.100 0.021 0.000 0.788 215 P CB 0.169 31.885 31.700 0.025 0.000 0.949 216 A N 1.759 124.588 122.820 0.014 0.000 1.940 216 A HA -0.082 4.260 4.320 0.038 0.000 0.219 216 A C 0.884 178.478 177.584 0.017 0.000 1.176 216 A CA 1.318 53.362 52.037 0.013 0.000 0.631 216 A CB -1.029 17.977 19.000 0.009 0.000 0.814 216 A HN 0.500 nan 8.150 nan 0.000 0.446 217 L N 0.370 121.605 121.223 0.019 0.000 2.295 217 L HA 0.550 4.913 4.340 0.038 0.000 0.285 217 L C -0.352 176.535 176.870 0.029 0.000 1.035 217 L CA -0.862 53.991 54.840 0.021 0.000 0.806 217 L CB 1.862 43.932 42.059 0.019 0.000 1.214 217 L HN 0.213 nan 8.230 nan 0.000 0.426 218 V N -0.067 119.866 119.914 0.033 0.000 2.914 218 V HA 0.526 4.668 4.120 0.038 0.000 0.314 218 V C -0.423 175.699 176.094 0.047 0.000 1.084 218 V CA -1.076 61.251 62.300 0.045 0.000 0.963 218 V CB 1.782 33.636 31.823 0.052 0.000 1.025 218 V HN 0.721 nan 8.190 nan 0.000 0.432 219 Q N 3.163 122.999 119.800 0.060 0.000 2.247 219 Q HA 0.173 4.536 4.340 0.038 0.000 0.288 219 Q C 0.246 176.278 176.000 0.053 0.000 1.079 219 Q CA 0.528 56.364 55.803 0.054 0.000 0.932 219 Q CB 0.437 29.215 28.738 0.067 0.000 1.133 219 Q HN 0.933 nan 8.270 nan 0.000 0.377 220 K N 4.026 124.447 120.400 0.036 0.000 2.120 220 K HA 0.450 4.792 4.320 0.038 0.000 0.245 220 K C -2.187 174.435 176.600 0.036 0.000 1.024 220 K CA -1.784 54.522 56.287 0.032 0.000 0.906 220 K CB -0.259 32.251 32.500 0.017 0.000 1.051 220 K HN 0.339 nan 8.250 nan 0.000 0.491 221 P HA -0.021 nan 4.420 nan 0.000 0.260 221 P C -0.830 176.486 177.300 0.027 0.000 1.185 221 P CA 0.321 63.445 63.100 0.040 0.000 0.763 221 P CB 0.292 32.010 31.700 0.031 0.000 0.776 222 L N 3.697 124.941 121.223 0.034 0.000 2.395 222 L HA 0.284 4.647 4.340 0.038 0.000 0.269 222 L C 0.882 177.761 176.870 0.015 0.000 1.133 222 L CA 0.016 54.867 54.840 0.018 0.000 0.812 222 L CB 0.523 42.590 42.059 0.013 0.000 1.125 222 L HN 0.314 nan 8.230 nan 0.000 0.452 223 E N 3.438 123.637 120.200 -0.000 0.000 2.182 223 E HA 0.502 4.875 4.350 0.038 0.000 0.258 223 E C -1.279 175.311 176.600 -0.017 0.000 0.879 223 E CA -0.431 55.964 56.400 -0.007 0.000 0.754 223 E CB 2.419 32.110 29.700 -0.016 0.000 1.162 223 E HN 0.315 nan 8.360 nan 0.000 0.419 224 L N 3.205 124.417 121.223 -0.019 0.000 2.365 224 L HA 0.509 4.872 4.340 0.038 0.000 0.273 224 L C -0.789 176.034 176.870 -0.078 0.000 1.000 224 L CA -0.981 53.841 54.840 -0.030 0.000 0.819 224 L CB 1.538 43.596 42.059 -0.002 0.000 1.284 224 L HN 0.522 nan 8.230 nan 0.000 0.418 225 M N 4.146 123.633 119.600 -0.190 0.000 2.243 225 M HA 0.271 4.774 4.480 0.038 0.000 0.341 225 M C -0.218 175.957 176.300 -0.210 0.000 1.130 225 M CA -0.123 55.007 55.300 -0.285 0.000 1.162 225 M CB 0.910 33.205 32.600 -0.508 0.000 1.497 225 M HN 0.349 nan 8.290 nan 0.000 0.456 226 V N 3.757 123.603 119.914 -0.113 0.000 2.953 226 V HA 0.330 4.472 4.120 0.038 0.000 0.304 226 V C 1.056 177.158 176.094 0.013 0.000 1.138 226 V CA -0.048 62.232 62.300 -0.034 0.000 1.266 226 V CB -1.047 30.768 31.823 -0.013 0.000 0.923 226 V HN 1.673 nan 8.190 nan 0.000 0.505 227 A N 1.195 124.057 122.820 0.069 0.000 3.383 227 A HA -0.211 4.132 4.320 0.038 0.000 0.264 227 A C 0.515 178.228 177.584 0.216 0.000 1.154 227 A CA 1.324 53.433 52.037 0.119 0.000 1.179 227 A CB -2.882 16.186 19.000 0.114 0.000 1.133 227 A HN 1.186 nan 8.150 nan 0.000 0.933 228 H N -0.225 118.839 119.070 -0.010 0.000 2.488 228 H HA 0.428 5.008 4.556 0.039 0.000 0.347 228 H C 0.329 175.641 175.328 -0.027 0.000 1.174 228 H CA 0.175 56.214 56.048 -0.015 0.000 1.307 228 H CB 0.826 30.581 29.762 -0.013 0.000 1.517 228 H HN 0.360 nan 8.280 nan 0.000 0.554 229 T N 2.836 117.402 114.554 0.020 0.000 2.882 229 T HA 0.373 4.746 4.350 0.038 0.000 0.287 229 T C 0.180 174.868 174.700 -0.019 0.000 0.992 229 T CA -0.395 61.693 62.100 -0.019 0.000 1.076 229 T CB 0.316 69.155 68.868 -0.049 0.000 0.961 229 T HN 0.289 nan 8.240 nan 0.000 0.490 230 I N 2.210 122.745 120.570 -0.059 0.000 2.545 230 I HA 0.466 4.659 4.170 0.038 0.000 0.292 230 I C -0.073 175.959 176.117 -0.141 0.000 1.040 230 I CA -0.833 60.415 61.300 -0.087 0.000 1.068 230 I CB 2.287 40.218 38.000 -0.115 0.000 1.251 230 I HN 0.596 nan 8.210 nan 0.000 0.424 231 S N 6.266 121.886 115.700 -0.133 0.000 2.502 231 S HA 0.787 5.280 4.470 0.038 0.000 0.304 231 S C -0.898 173.594 174.600 -0.180 0.000 1.097 231 S CA -0.820 57.278 58.200 -0.169 0.000 1.045 231 S CB 1.296 64.429 63.200 -0.111 0.000 1.019 231 S HN 0.500 nan 8.310 nan 0.000 0.481 232 L N 3.114 124.164 121.223 -0.289 0.000 2.313 232 L HA 0.506 4.869 4.340 0.038 0.000 0.283 232 L C -0.902 175.985 176.870 0.030 0.000 1.013 232 L CA -0.955 53.759 54.840 -0.210 0.000 0.816 232 L CB 1.320 43.080 42.059 -0.499 0.000 1.236 232 L HN 0.511 nan 8.230 nan 0.000 0.419 233 L N 2.717 124.033 121.223 0.155 0.000 2.375 233 L HA 0.301 4.663 4.340 0.038 0.000 0.271 233 L C -0.006 177.064 176.870 0.334 0.000 1.107 233 L CA 0.215 55.174 54.840 0.198 0.000 0.806 233 L CB 1.480 43.603 42.059 0.106 0.000 1.146 233 L HN 0.642 nan 8.230 nan 0.000 0.447 234 c N 4.383 123.134 118.600 0.252 0.000 3.188 234 c HA 0.517 5.110 4.570 0.038 0.000 0.230 234 c C -2.451 171.736 174.090 0.162 0.000 1.239 234 c CA -1.705 54.724 56.329 0.166 0.000 1.494 234 c CB -0.400 42.162 42.510 0.087 0.000 1.798 234 c HN 0.571 nan 8.230 nan 0.000 0.458 235 P HA 0.489 nan 4.420 nan 0.000 0.271 235 P C -0.536 176.852 177.300 0.146 0.000 1.220 235 P CA 0.598 63.763 63.100 0.107 0.000 0.768 235 P CB 0.946 32.684 31.700 0.062 0.000 0.848 236 A N 2.660 125.595 122.820 0.193 0.000 2.566 236 A HA 0.574 4.917 4.320 0.038 0.000 0.297 236 A C -1.533 176.129 177.584 0.130 0.000 1.059 236 A CA -0.564 51.561 52.037 0.147 0.000 0.691 236 A CB 1.481 20.558 19.000 0.127 0.000 1.282 236 A HN 0.372 nan 8.150 nan 0.000 0.401 237 Q N 0.402 120.241 119.800 0.065 0.000 2.323 237 Q HA 0.703 5.066 4.340 0.038 0.000 0.271 237 Q C -0.261 175.765 176.000 0.043 0.000 1.048 237 Q CA -0.174 55.666 55.803 0.061 0.000 0.792 237 Q CB 2.313 31.078 28.738 0.045 0.000 1.280 237 Q HN 1.331 nan 8.270 nan 0.000 0.441 238 G N 0.743 109.581 108.800 0.063 0.000 2.684 238 G HA2 0.715 4.698 3.960 0.038 0.000 0.290 238 G HA3 0.715 4.698 3.960 0.038 0.000 0.290 238 G C -2.121 172.892 174.900 0.189 0.000 1.425 238 G CA -0.434 44.707 45.100 0.069 0.000 0.822 238 G HN 0.278 nan 8.290 nan 0.000 0.482 239 F N 2.011 121.944 119.950 -0.028 0.000 2.617 239 F HA 0.578 5.128 4.527 0.038 0.000 0.325 239 F C -2.328 173.458 175.800 -0.024 0.000 1.179 239 F CA -2.530 55.458 58.000 -0.020 0.000 0.965 239 F CB 2.624 41.617 39.000 -0.012 0.000 1.232 239 F HN 0.246 nan 8.300 nan 0.000 0.461 240 P HA 0.133 nan 4.420 nan 0.000 0.269 240 P C -0.769 176.504 177.300 -0.045 0.000 1.217 240 P CA -0.183 62.657 63.100 -0.433 0.000 0.783 240 P CB 0.546 32.020 31.700 -0.377 0.000 0.898 241 A N 3.783 126.653 122.820 0.083 0.000 2.548 241 A HA 0.264 4.607 4.320 0.038 0.000 0.247 241 A C -1.705 175.887 177.584 0.014 0.000 1.067 241 A CA -0.538 51.557 52.037 0.097 0.000 0.757 241 A CB -1.435 17.638 19.000 0.122 0.000 0.996 241 A HN 0.419 nan 8.150 nan 0.000 0.504 242 P HA 0.336 nan 4.420 nan 0.000 0.278 242 P C -0.137 177.054 177.300 -0.180 0.000 1.266 242 P CA -0.404 62.583 63.100 -0.187 0.000 0.807 242 P CB 1.062 32.522 31.700 -0.400 0.000 1.094 243 S N -0.536 115.024 115.700 -0.233 0.000 2.651 243 S HA 0.741 5.233 4.470 0.038 0.000 0.291 243 S C -0.863 173.557 174.600 -0.299 0.000 1.141 243 S CA -0.537 57.599 58.200 -0.106 0.000 1.027 243 S CB 0.319 63.504 63.200 -0.024 0.000 1.043 243 S HN 0.295 nan 8.310 nan 0.000 0.530 244 F N 0.114 120.051 119.950 -0.021 0.000 2.569 244 F HA 0.683 5.233 4.527 0.038 0.000 0.312 244 F C 0.044 175.807 175.800 -0.061 0.000 1.109 244 F CA -0.964 56.998 58.000 -0.064 0.000 0.919 244 F CB 2.327 41.296 39.000 -0.051 0.000 1.211 244 F HN 0.726 nan 8.300 nan 0.000 0.446 245 R N 1.805 122.324 120.500 0.032 0.000 2.621 245 R HA 0.588 4.951 4.340 0.038 0.000 0.284 245 R C -2.346 173.835 176.300 -0.198 0.000 0.998 245 R CA -0.572 55.496 56.100 -0.054 0.000 0.895 245 R CB 1.280 31.522 30.300 -0.097 0.000 1.195 245 R HN 0.653 nan 8.270 nan 0.000 0.450 246 W N 3.561 124.704 121.300 -0.261 0.000 2.570 246 W HA 0.512 5.195 4.660 0.039 0.000 0.337 246 W C -0.830 175.398 176.519 -0.485 0.000 1.067 246 W CA -0.096 57.131 57.345 -0.197 0.000 1.229 246 W CB 1.290 30.739 29.460 -0.019 0.000 1.355 246 W HN 0.427 nan 8.180 nan 0.000 0.555 247 Y N 0.683 121.198 120.300 0.359 0.000 2.634 247 Y HA 0.532 5.105 4.550 0.038 0.000 0.340 247 Y C -0.283 175.702 175.900 0.141 0.000 1.058 247 Y CA -1.685 56.503 58.100 0.147 0.000 1.081 247 Y CB 2.058 40.483 38.460 -0.059 0.000 1.295 247 Y HN 0.149 nan 8.280 nan 0.000 0.487 248 K N 1.270 121.737 120.400 0.111 0.000 2.426 248 K HA 0.462 4.805 4.320 0.038 0.000 0.254 248 K C -1.659 174.900 176.600 -0.068 0.000 0.936 248 K CA -0.594 55.622 56.287 -0.117 0.000 0.801 248 K CB 0.984 33.305 32.500 -0.298 0.000 1.139 248 K HN 0.505 nan 8.250 nan 0.000 0.424 249 F N 3.926 123.844 119.950 -0.053 0.000 2.572 249 F HA 0.109 4.658 4.527 0.038 0.000 0.370 249 F C 0.897 176.668 175.800 -0.048 0.000 1.103 249 F CA -0.160 57.820 58.000 -0.034 0.000 1.286 249 F CB 0.291 39.273 39.000 -0.030 0.000 1.105 249 F HN 0.320 nan 8.300 nan 0.000 0.583 250 I N 3.980 124.625 120.570 0.125 0.000 2.668 250 I HA -0.044 4.149 4.170 0.038 0.000 0.285 250 I C 0.414 176.587 176.117 0.094 0.000 1.168 250 I CA -0.064 61.282 61.300 0.078 0.000 1.424 250 I CB 0.076 38.107 38.000 0.053 0.000 1.377 250 I HN 0.478 nan 8.210 nan 0.000 0.560 251 E N 5.822 126.055 120.200 0.056 0.000 2.417 251 E HA 0.063 4.435 4.350 0.038 0.000 0.261 251 E C 1.128 177.748 176.600 0.033 0.000 1.000 251 E CA 0.628 57.052 56.400 0.040 0.000 0.919 251 E CB 0.428 30.142 29.700 0.024 0.000 0.955 251 E HN 0.986 nan 8.360 nan 0.000 0.455 252 G N 3.328 112.139 108.800 0.018 0.000 2.179 252 G HA2 -0.295 3.688 3.960 0.038 0.000 0.257 252 G HA3 -0.295 3.688 3.960 0.038 0.000 0.257 252 G C 0.382 175.294 174.900 0.021 0.000 1.010 252 G CA 0.957 46.061 45.100 0.008 0.000 0.736 252 G HN 0.712 nan 8.290 nan 0.000 0.513 253 T N -5.042 109.542 114.554 0.051 0.000 2.888 253 T HA 0.687 5.060 4.350 0.038 0.000 0.288 253 T C 0.674 175.454 174.700 0.134 0.000 1.063 253 T CA 0.473 62.616 62.100 0.073 0.000 1.010 253 T CB 2.101 71.015 68.868 0.078 0.000 1.214 253 T HN 0.316 nan 8.240 nan 0.000 0.533 254 T N -0.660 113.977 114.554 0.137 0.000 3.060 254 T HA 0.241 4.613 4.350 0.038 0.000 0.249 254 T C 0.629 175.477 174.700 0.247 0.000 1.079 254 T CA -0.096 62.130 62.100 0.211 0.000 1.013 254 T CB -0.315 68.615 68.868 0.104 0.000 0.975 254 T HN 0.395 nan 8.240 nan 0.000 0.518 255 R N 2.132 122.718 120.500 0.142 0.000 2.459 255 R HA 0.455 4.818 4.340 0.038 0.000 0.281 255 R C -0.006 176.237 176.300 -0.094 0.000 1.050 255 R CA -0.382 55.722 56.100 0.007 0.000 1.055 255 R CB 0.929 31.233 30.300 0.005 0.000 1.045 255 R HN 0.340 nan 8.270 nan 0.000 0.495 256 K N 1.259 121.496 120.400 -0.273 0.000 2.395 256 K HA 0.379 4.722 4.320 0.038 0.000 0.247 256 K C -1.063 175.455 176.600 -0.137 0.000 0.973 256 K CA -0.923 55.129 56.287 -0.392 0.000 0.828 256 K CB 2.172 34.209 32.500 -0.771 0.000 1.272 256 K HN 0.441 nan 8.250 nan 0.000 0.439 257 Q N 0.613 120.411 119.800 -0.003 0.000 2.372 257 Q HA 0.458 4.820 4.340 0.038 0.000 0.273 257 Q C -1.048 175.095 176.000 0.238 0.000 1.078 257 Q CA -1.157 54.708 55.803 0.104 0.000 0.806 257 Q CB 2.417 31.182 28.738 0.045 0.000 1.332 257 Q HN 0.827 nan 8.270 nan 0.000 0.435 258 A N 1.641 124.607 122.820 0.243 0.000 2.520 258 A HA 0.248 4.591 4.320 0.038 0.000 0.235 258 A C 0.045 177.636 177.584 0.011 0.000 1.065 258 A CA -0.200 51.855 52.037 0.030 0.000 0.764 258 A CB 0.272 19.271 19.000 -0.001 0.000 1.002 258 A HN 0.487 nan 8.150 nan 0.000 0.502 259 V N 2.963 122.860 119.914 -0.027 0.000 2.530 259 V HA 0.247 4.390 4.120 0.038 0.000 0.282 259 V C 0.548 176.647 176.094 0.008 0.000 1.048 259 V CA -0.274 62.050 62.300 0.041 0.000 0.997 259 V CB 1.242 33.128 31.823 0.104 0.000 0.987 259 V HN 0.697 nan 8.190 nan 0.000 0.477 260 V N 7.153 127.076 119.914 0.014 0.000 2.509 260 V HA 0.463 4.606 4.120 0.038 0.000 0.284 260 V C -0.162 175.928 176.094 -0.008 0.000 1.047 260 V CA -0.355 61.946 62.300 0.002 0.000 0.952 260 V CB 1.475 33.302 31.823 0.007 0.000 0.988 260 V HN 0.697 nan 8.190 nan 0.000 0.469 261 L N 6.943 128.158 121.223 -0.014 0.000 2.309 261 L HA 0.627 4.990 4.340 0.038 0.000 0.282 261 L C -0.251 176.606 176.870 -0.022 0.000 1.036 261 L CA -0.346 54.479 54.840 -0.025 0.000 0.806 261 L CB 1.638 43.682 42.059 -0.026 0.000 1.220 261 L HN 0.988 nan 8.230 nan 0.000 0.429 262 N N -0.584 118.099 118.700 -0.028 0.000 3.449 262 N HA 0.178 4.941 4.740 0.038 0.000 0.312 262 N C -0.091 175.401 175.510 -0.030 0.000 1.582 262 N CA -0.742 52.293 53.050 -0.024 0.000 0.850 262 N CB 0.291 38.767 38.487 -0.017 0.000 1.822 262 N HN 0.197 nan 8.380 nan 0.000 0.577 263 D N -0.451 119.934 120.400 -0.025 0.000 2.149 263 D HA -0.176 4.487 4.640 0.038 0.000 0.194 263 D C 1.488 177.768 176.300 -0.033 0.000 1.001 263 D CA 1.515 55.498 54.000 -0.027 0.000 0.849 263 D CB 0.001 40.788 40.800 -0.021 0.000 0.939 263 D HN 0.500 nan 8.370 nan 0.000 0.449 264 R N -0.353 120.128 120.500 -0.031 0.000 2.100 264 R HA 0.054 4.417 4.340 0.038 0.000 0.220 264 R C -0.113 176.157 176.300 -0.052 0.000 1.091 264 R CA 0.547 56.626 56.100 -0.035 0.000 0.986 264 R CB 0.414 30.699 30.300 -0.024 0.000 0.888 264 R HN -0.034 nan 8.270 nan 0.000 0.444 265 V N 1.989 121.870 119.914 -0.055 0.000 2.409 265 V HA 0.377 4.520 4.120 0.038 0.000 0.291 265 V C -0.581 175.461 176.094 -0.086 0.000 1.020 265 V CA -0.672 61.580 62.300 -0.080 0.000 0.848 265 V CB 1.569 33.351 31.823 -0.068 0.000 0.990 265 V HN 0.134 nan 8.190 nan 0.000 0.430 266 K N 3.139 123.470 120.400 -0.115 0.000 2.443 266 K HA 0.663 5.006 4.320 0.038 0.000 0.251 266 K C -1.140 175.379 176.600 -0.136 0.000 0.972 266 K CA -0.848 55.376 56.287 -0.106 0.000 0.833 266 K CB 3.048 35.489 32.500 -0.098 0.000 1.317 266 K HN 0.723 nan 8.250 nan 0.000 0.441 267 Q N 1.840 121.575 119.800 -0.107 0.000 2.292 267 Q HA 0.379 4.742 4.340 0.038 0.000 0.270 267 Q C -1.750 174.181 176.000 -0.115 0.000 1.024 267 Q CA -0.712 55.028 55.803 -0.104 0.000 0.768 267 Q CB 1.880 30.603 28.738 -0.025 0.000 1.250 267 Q HN 0.327 nan 8.270 nan 0.000 0.447 268 V N 4.014 123.822 119.914 -0.177 0.000 2.313 268 V HA 0.344 4.487 4.120 0.038 0.000 0.278 268 V C 0.686 176.616 176.094 -0.274 0.000 1.017 268 V CA 0.403 62.554 62.300 -0.248 0.000 0.823 268 V CB 0.282 31.892 31.823 -0.355 0.000 1.010 268 V HN 1.099 nan 8.190 nan 0.000 0.443 269 S N 5.088 120.691 115.700 -0.162 0.000 4.157 269 S HA -0.253 4.239 4.470 0.038 0.000 0.542 269 S C 1.463 175.883 174.600 -0.300 0.000 1.864 269 S CA 2.160 60.275 58.200 -0.142 0.000 4.245 269 S CB -1.548 61.628 63.200 -0.040 0.000 0.266 269 S HN 1.659 nan 8.310 nan 0.000 0.457 270 G N 1.164 109.583 108.800 -0.636 0.000 3.453 270 G HA2 0.469 4.452 3.960 0.038 0.000 0.263 270 G HA3 0.469 4.452 3.960 0.038 0.000 0.263 270 G C -0.065 174.846 174.900 0.018 0.000 1.060 270 G CA 0.765 45.454 45.100 -0.684 0.000 0.793 270 G HN 0.756 nan 8.290 nan 0.000 0.532 271 T N 1.437 115.963 114.554 -0.048 0.000 2.767 271 T HA 0.408 4.781 4.350 0.038 0.000 0.288 271 T C -0.611 173.996 174.700 -0.155 0.000 0.963 271 T CA -0.323 61.761 62.100 -0.026 0.000 1.019 271 T CB 2.292 71.089 68.868 -0.118 0.000 0.923 271 T HN 0.045 nan 8.240 nan 0.000 0.468 272 L N 5.390 126.367 121.223 -0.410 0.000 2.281 272 L HA 0.519 4.882 4.340 0.038 0.000 0.285 272 L C -0.761 175.849 176.870 -0.434 0.000 1.074 272 L CA -0.165 54.300 54.840 -0.625 0.000 0.817 272 L CB 0.144 41.413 42.059 -1.315 0.000 1.168 272 L HN 0.589 nan 8.230 nan 0.000 0.434 273 I N 6.691 127.079 120.570 -0.303 0.000 2.362 273 I HA 0.346 4.539 4.170 0.038 0.000 0.289 273 I C -0.686 175.311 176.117 -0.201 0.000 0.994 273 I CA -0.506 60.658 61.300 -0.227 0.000 1.158 273 I CB 1.433 39.333 38.000 -0.167 0.000 1.315 273 I HN 0.479 nan 8.210 nan 0.000 0.451 274 I N 6.575 127.032 120.570 -0.189 0.000 2.354 274 I HA 0.313 4.506 4.170 0.038 0.000 0.286 274 I C -0.071 175.993 176.117 -0.088 0.000 1.007 274 I CA -0.431 60.785 61.300 -0.140 0.000 1.167 274 I CB 1.150 39.057 38.000 -0.155 0.000 1.320 274 I HN 0.446 nan 8.210 nan 0.000 0.458 275 K N 4.977 125.338 120.400 -0.065 0.000 2.143 275 K HA 0.308 4.651 4.320 0.038 0.000 0.272 275 K C -0.479 176.108 176.600 -0.021 0.000 1.001 275 K CA -0.492 55.769 56.287 -0.042 0.000 0.915 275 K CB 0.704 33.178 32.500 -0.043 0.000 1.047 275 K HN 0.533 nan 8.250 nan 0.000 0.458 276 D N 0.881 121.280 120.400 -0.001 0.000 2.737 276 D HA -0.157 4.506 4.640 0.038 0.000 0.243 276 D C -0.709 175.603 176.300 0.020 0.000 1.109 276 D CA 0.593 54.602 54.000 0.016 0.000 0.702 276 D CB -0.817 39.987 40.800 0.006 0.000 1.068 276 D HN 0.692 nan 8.370 nan 0.000 0.432 277 A N 0.267 123.104 122.820 0.030 0.000 2.540 277 A HA 0.406 4.749 4.320 0.038 0.000 0.239 277 A C 0.923 178.522 177.584 0.024 0.000 1.061 277 A CA 0.175 52.226 52.037 0.023 0.000 0.758 277 A CB 0.677 19.691 19.000 0.024 0.000 0.991 277 A HN 0.526 nan 8.150 nan 0.000 0.502 278 V N 1.244 121.172 119.914 0.023 0.000 2.919 278 V HA 0.497 4.640 4.120 0.038 0.000 0.316 278 V C 1.127 177.238 176.094 0.027 0.000 1.077 278 V CA -0.507 61.806 62.300 0.022 0.000 0.977 278 V CB 1.167 33.003 31.823 0.022 0.000 1.039 278 V HN 0.611 nan 8.190 nan 0.000 0.441 279 V N 1.224 121.153 119.914 0.025 0.000 2.469 279 V HA -0.181 3.962 4.120 0.038 0.000 0.251 279 V C 2.525 178.641 176.094 0.037 0.000 1.064 279 V CA 2.485 64.802 62.300 0.028 0.000 1.066 279 V CB -0.992 30.846 31.823 0.025 0.000 0.667 279 V HN 1.085 nan 8.190 nan 0.000 0.461 280 E N 0.007 120.229 120.200 0.036 0.000 2.267 280 E HA -0.196 4.177 4.350 0.038 0.000 0.197 280 E C 1.720 178.353 176.600 0.055 0.000 0.998 280 E CA 1.150 57.573 56.400 0.038 0.000 0.830 280 E CB -0.254 29.465 29.700 0.031 0.000 0.751 280 E HN 0.617 nan 8.360 nan 0.000 0.491 281 D N 0.453 120.895 120.400 0.071 0.000 2.312 281 D HA -0.018 4.645 4.640 0.038 0.000 0.211 281 D C 0.146 176.554 176.300 0.180 0.000 0.964 281 D CA 0.389 54.465 54.000 0.127 0.000 0.877 281 D CB -0.068 40.796 40.800 0.106 0.000 0.924 281 D HN 0.010 nan 8.370 nan 0.000 0.515 282 S N 0.144 115.914 115.700 0.117 0.000 2.558 282 S HA 0.391 4.884 4.470 0.038 0.000 0.291 282 S C 0.845 175.495 174.600 0.085 0.000 1.306 282 S CA 0.370 58.639 58.200 0.115 0.000 1.056 282 S CB 1.230 64.470 63.200 0.067 0.000 0.836 282 S HN 0.474 nan 8.310 nan 0.000 0.504 283 G N 1.449 110.306 108.800 0.095 0.000 2.345 283 G HA2 0.266 4.249 3.960 0.038 0.000 0.285 283 G HA3 0.266 4.249 3.960 0.038 0.000 0.285 283 G C -1.723 173.179 174.900 0.004 0.000 1.297 283 G CA -0.985 44.106 45.100 -0.015 0.000 0.875 283 G HN 0.646 nan 8.290 nan 0.000 0.506 284 K N 0.424 120.802 120.400 -0.037 0.000 2.316 284 K HA 0.615 4.958 4.320 0.038 0.000 0.267 284 K C -1.284 175.416 176.600 0.166 0.000 1.025 284 K CA -0.598 55.749 56.287 0.100 0.000 0.896 284 K CB 0.630 33.138 32.500 0.013 0.000 1.124 284 K HN 0.431 nan 8.250 nan 0.000 0.451 285 Y N 3.058 123.561 120.300 0.339 0.000 2.334 285 Y HA 0.365 4.938 4.550 0.037 0.000 0.328 285 Y C -0.237 175.961 175.900 0.497 0.000 1.130 285 Y CA -0.860 57.501 58.100 0.436 0.000 1.163 285 Y CB 1.359 40.086 38.460 0.444 0.000 1.207 285 Y HN 0.436 nan 8.280 nan 0.000 0.471 286 L N 3.493 125.082 121.223 0.611 0.000 2.356 286 L HA 0.526 4.888 4.340 0.038 0.000 0.277 286 L C -1.213 175.764 176.870 0.178 0.000 0.996 286 L CA -0.710 54.359 54.840 0.381 0.000 0.822 286 L CB 1.279 43.498 42.059 0.267 0.000 1.256 286 L HN 0.820 nan 8.230 nan 0.000 0.413 287 c N 6.006 124.435 118.600 -0.284 0.000 2.265 287 c HA 0.732 5.324 4.570 0.038 0.000 0.332 287 c C -0.204 173.730 174.090 -0.260 0.000 1.248 287 c CA -0.544 55.344 56.329 -0.736 0.000 1.727 287 c CB -0.205 41.548 42.510 -1.261 0.000 2.348 287 c HN 0.592 nan 8.230 nan 0.000 0.519 288 V N 7.311 127.155 119.914 -0.117 0.000 2.394 288 V HA 0.593 4.736 4.120 0.038 0.000 0.282 288 V C 0.109 176.130 176.094 -0.122 0.000 1.031 288 V CA -0.353 61.922 62.300 -0.042 0.000 0.881 288 V CB 1.158 33.048 31.823 0.113 0.000 0.982 288 V HN 0.729 nan 8.190 nan 0.000 0.451 289 V N 5.135 124.940 119.914 -0.181 0.000 2.656 289 V HA 0.730 4.873 4.120 0.038 0.000 0.307 289 V C -0.923 175.015 176.094 -0.259 0.000 1.051 289 V CA -0.248 61.846 62.300 -0.343 0.000 0.893 289 V CB 2.041 33.553 31.823 -0.519 0.000 0.999 289 V HN 0.956 nan 8.190 nan 0.000 0.426 290 N N 3.960 122.484 118.700 -0.294 0.000 2.308 290 N HA 0.545 5.308 4.740 0.038 0.000 0.283 290 N C -1.679 173.725 175.510 -0.178 0.000 1.105 290 N CA -0.335 52.604 53.050 -0.185 0.000 0.840 290 N CB 2.568 40.977 38.487 -0.129 0.000 1.633 290 N HN 1.035 nan 8.380 nan 0.000 0.476 291 N N -1.826 116.794 118.700 -0.132 0.000 3.344 291 N HA 0.185 4.948 4.740 0.038 0.000 0.296 291 N C 0.429 175.881 175.510 -0.097 0.000 1.571 291 N CA -0.448 52.532 53.050 -0.116 0.000 0.844 291 N CB -0.139 38.273 38.487 -0.125 0.000 1.718 291 N HN 0.229 nan 8.380 nan 0.000 0.589 292 S N -1.396 114.242 115.700 -0.103 0.000 2.507 292 S HA -0.032 4.461 4.470 0.038 0.000 0.235 292 S C 1.311 175.864 174.600 -0.079 0.000 0.988 292 S CA 0.916 59.063 58.200 -0.088 0.000 0.944 292 S CB -0.674 62.469 63.200 -0.095 0.000 0.762 292 S HN 0.368 nan 8.310 nan 0.000 0.526 293 V N 0.600 120.465 119.914 -0.082 0.000 2.500 293 V HA 0.466 4.609 4.120 0.038 0.000 0.243 293 V C 1.514 177.575 176.094 -0.055 0.000 1.039 293 V CA 0.983 63.245 62.300 -0.063 0.000 1.053 293 V CB -0.650 31.139 31.823 -0.057 0.000 0.695 293 V HN 0.780 nan 8.190 nan 0.000 0.463 294 G N -1.494 107.269 108.800 -0.062 0.000 2.356 294 G HA2 0.541 4.523 3.960 0.038 0.000 0.281 294 G HA3 0.541 4.523 3.960 0.038 0.000 0.281 294 G C -0.855 174.001 174.900 -0.073 0.000 1.246 294 G CA 0.044 45.109 45.100 -0.059 0.000 0.889 294 G HN 0.611 nan 8.290 nan 0.000 0.486 295 G N -1.198 107.561 108.800 -0.067 0.000 2.672 295 G HA2 0.713 4.695 3.960 0.038 0.000 0.292 295 G HA3 0.713 4.695 3.960 0.038 0.000 0.292 295 G C -1.409 173.449 174.900 -0.070 0.000 1.375 295 G CA 0.004 45.055 45.100 -0.082 0.000 0.890 295 G HN 0.689 nan 8.290 nan 0.000 0.476 296 E N -1.385 118.765 120.200 -0.083 0.000 2.458 296 E HA 0.725 5.097 4.350 0.038 0.000 0.278 296 E C -0.878 175.683 176.600 -0.065 0.000 1.004 296 E CA -0.739 55.624 56.400 -0.061 0.000 0.823 296 E CB 2.273 31.942 29.700 -0.050 0.000 1.396 296 E HN 0.841 nan 8.360 nan 0.000 0.463 297 S N -0.333 115.342 115.700 -0.041 0.000 2.547 297 S HA 0.680 5.172 4.470 0.038 0.000 0.270 297 S C -1.229 173.364 174.600 -0.012 0.000 1.150 297 S CA -0.581 57.596 58.200 -0.039 0.000 0.850 297 S CB 1.136 64.324 63.200 -0.020 0.000 1.118 297 S HN 0.799 nan 8.310 nan 0.000 0.461 298 V N -1.114 118.789 119.914 -0.020 0.000 2.789 298 V HA 0.759 4.902 4.120 0.038 0.000 0.311 298 V C -0.742 175.399 176.094 0.079 0.000 1.073 298 V CA -0.800 61.517 62.300 0.028 0.000 0.921 298 V CB 1.541 33.384 31.823 0.034 0.000 1.009 298 V HN 1.027 nan 8.190 nan 0.000 0.426 299 E N 1.500 121.777 120.200 0.128 0.000 2.248 299 E HA 0.742 5.115 4.350 0.038 0.000 0.272 299 E C -0.876 175.852 176.600 0.213 0.000 1.008 299 E CA -0.629 55.893 56.400 0.202 0.000 0.856 299 E CB 2.004 31.787 29.700 0.139 0.000 1.120 299 E HN 0.891 nan 8.360 nan 0.000 0.397 300 T N 0.904 115.637 114.554 0.298 0.000 3.237 300 T HA 0.208 4.581 4.350 0.038 0.000 0.319 300 T C -0.735 174.148 174.700 0.304 0.000 1.037 300 T CA -0.643 61.620 62.100 0.272 0.000 1.048 300 T CB 1.103 70.158 68.868 0.312 0.000 1.081 300 T HN 0.126 nan 8.240 nan 0.000 0.455 301 V N 4.035 124.068 119.914 0.197 0.000 2.607 301 V HA 0.655 4.798 4.120 0.038 0.000 0.289 301 V C -0.196 176.004 176.094 0.177 0.000 1.053 301 V CA -0.677 61.731 62.300 0.180 0.000 0.996 301 V CB 1.393 33.271 31.823 0.093 0.000 0.995 301 V HN 0.739 nan 8.190 nan 0.000 0.476 302 L N 4.116 125.465 121.223 0.211 0.000 2.410 302 L HA 0.697 5.060 4.340 0.038 0.000 0.270 302 L C -0.214 176.725 176.870 0.115 0.000 0.983 302 L CA 0.288 55.217 54.840 0.148 0.000 0.822 302 L CB 2.445 44.603 42.059 0.165 0.000 1.285 302 L HN 0.657 nan 8.230 nan 0.000 0.409 303 T N 4.194 118.787 114.554 0.064 0.000 2.788 303 T HA 0.325 4.697 4.350 0.038 0.000 0.296 303 T C -0.304 174.413 174.700 0.028 0.000 1.009 303 T CA -0.428 61.699 62.100 0.046 0.000 0.949 303 T CB 0.916 69.800 68.868 0.027 0.000 0.946 303 T HN 0.455 nan 8.240 nan 0.000 0.453 304 V N 4.979 124.912 119.914 0.031 0.000 2.797 304 V HA -0.035 4.108 4.120 0.038 0.000 0.264 304 V C 1.401 177.495 176.094 0.000 0.000 0.949 304 V CA 0.002 62.309 62.300 0.012 0.000 1.166 304 V CB -1.997 29.839 31.823 0.022 0.000 0.901 304 V HN 1.001 nan 8.190 nan 0.000 0.464 305 T N 2.398 116.939 114.554 -0.022 0.000 2.910 305 T HA 0.741 5.114 4.350 0.038 0.000 0.293 305 T C -0.057 174.625 174.700 -0.031 0.000 1.015 305 T CA -0.063 62.022 62.100 -0.025 0.000 1.094 305 T CB 1.908 70.755 68.868 -0.035 0.000 0.968 305 T HN 1.148 nan 8.240 nan 0.000 0.521 306 A N 3.111 125.922 122.820 -0.014 0.000 2.435 306 A HA 0.789 5.132 4.320 0.038 0.000 0.304 306 A C -2.977 174.606 177.584 -0.002 0.000 1.064 306 A CA -2.268 49.764 52.037 -0.009 0.000 0.727 306 A CB 1.144 20.149 19.000 0.007 0.000 1.284 306 A HN 0.651 nan 8.150 nan 0.000 0.415 307 P HA 0.261 nan 4.420 nan 0.000 0.271 307 P C -0.454 176.857 177.300 0.019 0.000 1.220 307 P CA 0.088 63.191 63.100 0.005 0.000 0.768 307 P CB 0.326 32.029 31.700 0.005 0.000 0.848 308 L N 2.310 123.544 121.223 0.018 0.000 2.485 308 L HA 0.240 4.603 4.340 0.038 0.000 0.275 308 L C 0.967 177.854 176.870 0.029 0.000 1.207 308 L CA 0.633 55.489 54.840 0.026 0.000 0.855 308 L CB 0.003 42.065 42.059 0.005 0.000 1.114 308 L HN 0.516 nan 8.230 nan 0.000 0.485 309 S N 1.682 117.411 115.700 0.049 0.000 2.546 309 S HA 0.889 5.382 4.470 0.038 0.000 0.274 309 S C -0.805 173.833 174.600 0.065 0.000 1.121 309 S CA -0.635 57.587 58.200 0.036 0.000 0.887 309 S CB 2.373 65.591 63.200 0.030 0.000 1.094 309 S HN 0.797 nan 8.310 nan 0.000 0.474 310 A N 1.481 124.317 122.820 0.026 0.000 2.430 310 A HA 0.963 5.306 4.320 0.038 0.000 0.300 310 A C -0.897 176.691 177.584 0.006 0.000 1.124 310 A CA -0.904 51.154 52.037 0.035 0.000 0.766 310 A CB 1.747 20.731 19.000 -0.027 0.000 1.328 310 A HN 0.881 nan 8.150 nan 0.000 0.424 311 K N 0.496 120.908 120.400 0.020 0.000 2.561 311 K HA 0.518 4.860 4.320 0.038 0.000 0.254 311 K C -1.888 174.746 176.600 0.057 0.000 0.942 311 K CA -0.168 56.135 56.287 0.027 0.000 0.818 311 K CB 1.633 34.150 32.500 0.028 0.000 1.306 311 K HN 0.619 nan 8.250 nan 0.000 0.435 312 I N 2.159 122.780 120.570 0.085 0.000 2.353 312 I HA 0.184 4.377 4.170 0.038 0.000 0.293 312 I C -0.329 175.885 176.117 0.161 0.000 0.992 312 I CA -0.488 60.915 61.300 0.172 0.000 1.268 312 I CB 1.286 39.440 38.000 0.256 0.000 1.387 312 I HN 0.496 nan 8.210 nan 0.000 0.478 313 D N 9.026 129.524 120.400 0.163 0.000 2.313 313 D HA 0.330 4.993 4.640 0.038 0.000 0.239 313 D C -2.444 173.934 176.300 0.130 0.000 1.142 313 D CA -1.846 52.226 54.000 0.121 0.000 0.847 313 D CB 1.145 41.991 40.800 0.077 0.000 1.082 313 D HN 0.139 nan 8.370 nan 0.000 0.480 314 P HA 0.350 nan 4.420 nan 0.000 0.285 314 P C -2.215 175.171 177.300 0.143 0.000 1.280 314 P CA -1.489 61.663 63.100 0.087 0.000 0.862 314 P CB 1.208 32.927 31.700 0.031 0.000 1.153 315 P HA -0.026 nan 4.420 nan 0.000 0.225 315 P C 0.350 177.725 177.300 0.125 0.000 1.148 315 P CA 1.463 64.629 63.100 0.110 0.000 0.779 315 P CB 0.241 31.978 31.700 0.061 0.000 0.780 316 T N -1.067 113.551 114.554 0.108 0.000 2.942 316 T HA 0.429 4.802 4.350 0.038 0.000 0.327 316 T C -2.198 172.544 174.700 0.069 0.000 1.360 316 T CA -0.654 61.512 62.100 0.110 0.000 1.055 316 T CB 1.535 70.431 68.868 0.047 0.000 1.261 316 T HN 0.124 nan 8.240 nan 0.000 0.485 317 Q N 1.458 121.303 119.800 0.075 0.000 2.435 317 Q HA 0.629 4.992 4.340 0.038 0.000 0.282 317 Q C -1.723 174.285 176.000 0.012 0.000 1.020 317 Q CA -1.057 54.748 55.803 0.003 0.000 0.820 317 Q CB 1.749 30.437 28.738 -0.082 0.000 1.436 317 Q HN 0.524 nan 8.270 nan 0.000 0.395 318 T N 1.523 116.064 114.554 -0.022 0.000 2.772 318 T HA 0.530 4.903 4.350 0.038 0.000 0.288 318 T C -0.566 174.091 174.700 -0.071 0.000 0.994 318 T CA -0.462 61.620 62.100 -0.029 0.000 0.951 318 T CB 1.104 69.958 68.868 -0.023 0.000 0.933 318 T HN 0.417 nan 8.240 nan 0.000 0.447 319 V N 3.056 122.907 119.914 -0.106 0.000 2.555 319 V HA 0.365 4.508 4.120 0.038 0.000 0.302 319 V C -0.075 175.899 176.094 -0.200 0.000 1.038 319 V CA -1.118 61.099 62.300 -0.139 0.000 0.887 319 V CB 1.992 33.724 31.823 -0.153 0.000 0.991 319 V HN 0.764 nan 8.190 nan 0.000 0.434 320 D N 2.129 122.440 120.400 -0.150 0.000 2.368 320 D HA 0.278 4.941 4.640 0.038 0.000 0.240 320 D C -0.089 176.105 176.300 -0.177 0.000 1.169 320 D CA 0.291 54.206 54.000 -0.143 0.000 0.906 320 D CB 0.421 41.210 40.800 -0.018 0.000 1.187 320 D HN 0.277 nan 8.370 nan 0.000 0.435 321 F N -0.319 119.630 119.950 -0.001 0.000 2.444 321 F HA 0.332 4.885 4.527 0.043 0.000 0.331 321 F C 1.740 177.534 175.800 -0.009 0.000 1.167 321 F CA -0.477 57.522 58.000 -0.002 0.000 1.262 321 F CB 0.467 39.468 39.000 0.002 0.000 1.196 321 F HN 0.226 nan 8.300 nan 0.000 0.583 322 G N 2.572 111.476 108.800 0.172 0.000 3.515 322 G HA2 0.282 4.264 3.960 0.038 0.000 0.288 322 G HA3 0.282 4.264 3.960 0.038 0.000 0.288 322 G C 0.071 174.994 174.900 0.037 0.000 1.012 322 G CA -0.602 44.564 45.100 0.109 0.000 1.689 322 G HN 0.218 nan 8.290 nan 0.000 0.572 323 R N 1.184 121.687 120.500 0.005 0.000 2.543 323 R HA 0.375 4.737 4.340 0.038 0.000 0.268 323 R C -2.374 173.890 176.300 -0.061 0.000 1.067 323 R CA -2.454 53.628 56.100 -0.030 0.000 1.142 323 R CB 0.897 31.172 30.300 -0.042 0.000 1.110 323 R HN 0.234 nan 8.270 nan 0.000 0.549 324 P HA 0.152 nan 4.420 nan 0.000 0.271 324 P C -1.163 176.036 177.300 -0.168 0.000 1.218 324 P CA -0.191 62.842 63.100 -0.111 0.000 0.780 324 P CB 0.798 32.435 31.700 -0.104 0.000 0.901 325 A N 2.652 125.336 122.820 -0.227 0.000 2.355 325 A HA 0.629 4.972 4.320 0.038 0.000 0.317 325 A C -0.949 176.324 177.584 -0.517 0.000 1.094 325 A CA -0.668 51.131 52.037 -0.397 0.000 0.764 325 A CB 1.238 19.973 19.000 -0.442 0.000 1.230 325 A HN 0.307 nan 8.150 nan 0.000 0.448 326 V N 2.420 121.941 119.914 -0.654 0.000 2.483 326 V HA 0.517 4.660 4.120 0.038 0.000 0.297 326 V C -1.363 174.333 176.094 -0.662 0.000 1.027 326 V CA -0.249 61.752 62.300 -0.498 0.000 0.855 326 V CB 0.984 32.651 31.823 -0.259 0.000 0.995 326 V HN 0.710 nan 8.190 nan 0.000 0.424 327 F N 1.686 121.526 119.950 -0.183 0.000 2.467 327 F HA 0.628 5.164 4.527 0.015 0.000 0.336 327 F C 0.577 176.433 175.800 0.093 0.000 1.123 327 F CA -0.603 57.363 58.000 -0.056 0.000 0.964 327 F CB 2.092 41.023 39.000 -0.115 0.000 1.136 327 F HN 0.290 nan 8.300 nan 0.000 0.447 328 T N 2.322 117.075 114.554 0.333 0.000 2.772 328 T HA 0.216 4.589 4.350 0.038 0.000 0.288 328 T C -0.729 174.179 174.700 0.347 0.000 0.994 328 T CA -0.471 61.824 62.100 0.325 0.000 0.951 328 T CB 0.924 69.894 68.868 0.169 0.000 0.933 328 T HN 0.783 nan 8.240 nan 0.000 0.447 329 C N 5.036 124.585 119.300 0.416 0.000 2.415 329 C HA 0.483 4.966 4.460 0.038 0.000 0.369 329 C C -0.004 175.095 174.990 0.181 0.000 1.279 329 C CA -0.275 58.892 59.018 0.249 0.000 1.886 329 C CB -0.916 26.902 27.740 0.130 0.000 2.468 329 C HN 0.864 nan 8.230 nan 0.000 0.553 330 Q N 4.292 124.144 119.800 0.087 0.000 2.316 330 Q HA 0.666 5.029 4.340 0.038 0.000 0.264 330 Q C -1.072 174.915 176.000 -0.021 0.000 0.987 330 Q CA -0.297 55.461 55.803 -0.074 0.000 0.852 330 Q CB 1.906 30.607 28.738 -0.061 0.000 1.287 330 Q HN 0.840 nan 8.270 nan 0.000 0.448 331 Y N -1.972 118.328 120.300 -0.000 0.000 2.669 331 Y HA 0.907 5.476 4.550 0.032 0.000 0.335 331 Y C -0.704 175.193 175.900 -0.004 0.000 1.116 331 Y CA -1.314 56.778 58.100 -0.014 0.000 1.081 331 Y CB 1.187 39.630 38.460 -0.028 0.000 1.297 331 Y HN 0.456 nan 8.280 nan 0.000 0.484 332 T N -0.856 113.834 114.554 0.227 0.000 2.916 332 T HA 0.846 5.219 4.350 0.038 0.000 0.305 332 T C -0.203 174.585 174.700 0.147 0.000 1.119 332 T CA -0.347 61.835 62.100 0.136 0.000 1.008 332 T CB 1.406 70.310 68.868 0.060 0.000 1.129 332 T HN 1.901 nan 8.240 nan 0.000 0.480 333 G N 1.039 109.908 108.800 0.114 0.000 2.351 333 G HA2 0.358 4.341 3.960 0.038 0.000 0.353 333 G HA3 0.358 4.341 3.960 0.038 0.000 0.353 333 G C -2.044 172.893 174.900 0.062 0.000 1.358 333 G CA -1.006 44.136 45.100 0.069 0.000 0.995 333 G HN 0.939 nan 8.290 nan 0.000 0.611 334 N N 0.475 119.195 118.700 0.033 0.000 2.369 334 N HA 0.762 5.524 4.740 0.038 0.000 0.287 334 N C -2.864 172.651 175.510 0.008 0.000 1.067 334 N CA -1.165 51.901 53.050 0.025 0.000 0.888 334 N CB 3.491 41.993 38.487 0.025 0.000 1.616 334 N HN 0.445 nan 8.380 nan 0.000 0.482 335 P HA 0.405 nan 4.420 nan 0.000 0.281 335 P C -0.720 176.572 177.300 -0.012 0.000 1.264 335 P CA -0.512 62.592 63.100 0.006 0.000 0.824 335 P CB 1.339 33.040 31.700 0.003 0.000 1.092 336 I N 2.121 122.679 120.570 -0.020 0.000 2.347 336 I HA 0.192 4.385 4.170 0.038 0.000 0.283 336 I C 1.650 177.729 176.117 -0.064 0.000 1.058 336 I CA -0.195 61.059 61.300 -0.077 0.000 1.202 336 I CB 0.623 38.542 38.000 -0.135 0.000 1.386 336 I HN 0.567 nan 8.210 nan 0.000 0.475 337 K N 4.375 124.741 120.400 -0.057 0.000 2.076 337 K HA -0.034 4.309 4.320 0.038 0.000 0.204 337 K C 0.635 177.202 176.600 -0.055 0.000 1.051 337 K CA 1.174 57.435 56.287 -0.042 0.000 0.949 337 K CB 0.445 32.928 32.500 -0.029 0.000 0.726 337 K HN 0.708 nan 8.250 nan 0.000 0.443 338 T N -2.845 111.662 114.554 -0.080 0.000 2.843 338 T HA 0.503 4.876 4.350 0.038 0.000 0.302 338 T C -1.138 173.483 174.700 -0.133 0.000 1.232 338 T CA -1.043 61.007 62.100 -0.084 0.000 1.009 338 T CB 2.010 70.849 68.868 -0.048 0.000 1.254 338 T HN -0.178 nan 8.240 nan 0.000 0.504 339 V N 1.404 121.250 119.914 -0.115 0.000 2.588 339 V HA 0.826 4.969 4.120 0.038 0.000 0.304 339 V C -0.309 175.742 176.094 -0.072 0.000 1.042 339 V CA -0.564 61.650 62.300 -0.143 0.000 0.877 339 V CB 1.842 33.587 31.823 -0.130 0.000 0.996 339 V HN 1.138 nan 8.190 nan 0.000 0.425 340 S N 3.184 118.828 115.700 -0.094 0.000 2.540 340 S HA 0.750 5.243 4.470 0.038 0.000 0.275 340 S C -1.939 172.649 174.600 -0.021 0.000 1.123 340 S CA -0.488 57.723 58.200 0.019 0.000 0.907 340 S CB 1.139 64.350 63.200 0.019 0.000 1.081 340 S HN 0.558 nan 8.310 nan 0.000 0.476 341 W N 3.369 124.773 121.300 0.174 0.000 2.689 341 W HA 0.735 5.409 4.660 0.023 0.000 0.340 341 W C -0.037 176.590 176.519 0.181 0.000 1.060 341 W CA -0.623 56.853 57.345 0.217 0.000 1.218 341 W CB 1.444 31.048 29.460 0.239 0.000 1.410 341 W HN 0.339 nan 8.180 nan 0.000 0.528 342 M N 2.553 122.431 119.600 0.465 0.000 2.572 342 M HA 0.411 4.914 4.480 0.038 0.000 0.299 342 M C -0.602 175.778 176.300 0.133 0.000 1.205 342 M CA -1.213 54.243 55.300 0.260 0.000 0.876 342 M CB 2.500 35.240 32.600 0.233 0.000 1.728 342 M HN 0.110 nan 8.290 nan 0.000 0.458 343 K N 2.093 122.463 120.400 -0.049 0.000 2.579 343 K HA 0.179 4.522 4.320 0.038 0.000 0.250 343 K C -1.315 175.137 176.600 -0.248 0.000 0.952 343 K CA -0.003 56.074 56.287 -0.352 0.000 0.857 343 K CB 0.847 33.063 32.500 -0.474 0.000 1.123 343 K HN 0.785 nan 8.250 nan 0.000 0.433 344 D N 3.488 123.740 120.400 -0.246 0.000 2.697 344 D HA -0.195 4.468 4.640 0.038 0.000 0.238 344 D C 0.713 176.966 176.300 -0.079 0.000 1.152 344 D CA 1.784 55.690 54.000 -0.157 0.000 0.666 344 D CB -0.937 39.755 40.800 -0.181 0.000 1.037 344 D HN 1.093 nan 8.370 nan 0.000 0.423 345 G N -0.930 107.852 108.800 -0.030 0.000 2.245 345 G HA2 -0.358 3.625 3.960 0.038 0.000 0.264 345 G HA3 -0.358 3.625 3.960 0.038 0.000 0.264 345 G C 0.470 175.366 174.900 -0.008 0.000 0.985 345 G CA 0.901 46.004 45.100 0.006 0.000 0.625 345 G HN 0.413 nan 8.290 nan 0.000 0.536 346 K N 0.741 121.129 120.400 -0.021 0.000 2.118 346 K HA 0.742 5.085 4.320 0.038 0.000 0.254 346 K C 0.673 177.275 176.600 0.004 0.000 0.961 346 K CA 0.059 56.334 56.287 -0.019 0.000 0.876 346 K CB 1.705 34.190 32.500 -0.025 0.000 1.077 346 K HN 0.525 nan 8.250 nan 0.000 0.440 347 A N 1.956 124.779 122.820 0.004 0.000 2.425 347 A HA 0.188 4.530 4.320 0.038 0.000 0.242 347 A C 1.162 178.788 177.584 0.070 0.000 1.077 347 A CA 0.011 52.073 52.037 0.040 0.000 0.781 347 A CB -0.262 18.749 19.000 0.019 0.000 1.020 347 A HN 0.853 nan 8.150 nan 0.000 0.494 348 I N -1.041 119.607 120.570 0.129 0.000 4.227 348 I HA 0.483 4.676 4.170 0.038 0.000 0.334 348 I C 0.860 177.058 176.117 0.135 0.000 1.341 348 I CA 0.308 61.685 61.300 0.128 0.000 1.123 348 I CB -0.129 37.965 38.000 0.157 0.000 1.097 348 I HN 1.050 nan 8.210 nan 0.000 0.399 349 G N 2.820 111.707 108.800 0.146 0.000 2.438 349 G HA2 -0.294 3.689 3.960 0.038 0.000 0.272 349 G HA3 -0.294 3.689 3.960 0.038 0.000 0.272 349 G C -0.557 174.481 174.900 0.231 0.000 0.991 349 G CA 0.745 45.932 45.100 0.144 0.000 1.348 349 G HN 1.020 nan 8.290 nan 0.000 0.483 350 H N -0.637 118.523 119.070 0.150 0.000 3.174 350 H HA 0.508 5.085 4.556 0.034 0.000 0.307 350 H C 0.263 175.767 175.328 0.294 0.000 1.116 350 H CA 0.037 56.186 56.048 0.169 0.000 1.489 350 H CB 0.849 30.670 29.762 0.099 0.000 2.104 350 H HN 0.683 nan 8.280 nan 0.000 0.414 351 S N 2.978 118.554 115.700 -0.207 0.000 2.843 351 S HA 0.335 4.828 4.470 0.038 0.000 0.249 351 S C -0.067 174.461 174.600 -0.119 0.000 1.047 351 S CA -0.711 57.451 58.200 -0.063 0.000 1.042 351 S CB 0.197 63.388 63.200 -0.015 0.000 0.936 351 S HN 0.603 nan 8.310 nan 0.000 0.531 352 E N 1.199 121.191 120.200 -0.346 0.000 2.202 352 E HA 0.436 4.808 4.350 0.038 0.000 0.272 352 E C 0.290 177.031 176.600 0.235 0.000 0.951 352 E CA -0.570 55.778 56.400 -0.086 0.000 0.813 352 E CB 1.470 31.111 29.700 -0.099 0.000 1.151 352 E HN 0.292 nan 8.360 nan 0.000 0.398 353 S N 0.344 116.222 115.700 0.297 0.000 2.442 353 S HA -0.064 4.429 4.470 0.038 0.000 0.236 353 S C 0.826 175.778 174.600 0.588 0.000 1.007 353 S CA 0.259 58.725 58.200 0.443 0.000 0.965 353 S CB 0.017 63.432 63.200 0.358 0.000 0.773 353 S HN 0.211 nan 8.310 nan 0.000 0.504 354 V N 2.405 122.584 119.914 0.441 0.000 2.384 354 V HA 0.442 4.584 4.120 0.038 0.000 0.287 354 V C -0.351 175.892 176.094 0.249 0.000 1.020 354 V CA -0.711 61.782 62.300 0.322 0.000 0.850 354 V CB 1.627 33.559 31.823 0.182 0.000 0.987 354 V HN 0.414 nan 8.190 nan 0.000 0.436 355 L N 6.217 127.372 121.223 -0.113 0.000 2.282 355 L HA 0.679 5.041 4.340 0.038 0.000 0.288 355 L C -0.128 176.568 176.870 -0.289 0.000 1.033 355 L CA -0.477 54.069 54.840 -0.490 0.000 0.807 355 L CB 0.981 42.348 42.059 -1.154 0.000 1.209 355 L HN 0.678 nan 8.230 nan 0.000 0.423 356 R N 5.479 125.790 120.500 -0.315 0.000 2.476 356 R HA 0.551 4.914 4.340 0.038 0.000 0.305 356 R C -1.495 174.678 176.300 -0.211 0.000 0.965 356 R CA -0.620 55.345 56.100 -0.224 0.000 0.867 356 R CB 1.487 31.694 30.300 -0.155 0.000 1.176 356 R HN 0.656 nan 8.270 nan 0.000 0.447 357 I N 4.943 125.407 120.570 -0.176 0.000 2.336 357 I HA 0.099 4.292 4.170 0.038 0.000 0.292 357 I C 1.610 177.665 176.117 -0.104 0.000 0.991 357 I CA -0.415 60.814 61.300 -0.118 0.000 1.227 357 I CB 1.909 39.863 38.000 -0.077 0.000 1.366 357 I HN 0.709 nan 8.210 nan 0.000 0.466 358 E N 4.125 124.281 120.200 -0.073 0.000 2.077 358 E HA -0.149 4.224 4.350 0.038 0.000 0.193 358 E C 0.349 176.923 176.600 -0.043 0.000 0.989 358 E CA 1.153 57.520 56.400 -0.055 0.000 0.800 358 E CB -0.137 29.541 29.700 -0.036 0.000 0.746 358 E HN 0.547 nan 8.360 nan 0.000 0.452 359 S N 0.295 115.979 115.700 -0.028 0.000 2.599 359 S HA 0.399 4.892 4.470 0.038 0.000 0.269 359 S C -0.305 174.306 174.600 0.019 0.000 1.135 359 S CA -0.576 57.622 58.200 -0.003 0.000 1.027 359 S CB 0.728 63.937 63.200 0.014 0.000 1.129 359 S HN 0.190 nan 8.310 nan 0.000 0.458 360 V N 2.183 122.101 119.914 0.007 0.000 2.924 360 V HA 0.570 4.712 4.120 0.038 0.000 0.305 360 V C 0.275 176.434 176.094 0.109 0.000 1.073 360 V CA -0.313 61.992 62.300 0.008 0.000 1.098 360 V CB -0.000 31.772 31.823 -0.084 0.000 1.000 360 V HN 0.961 nan 8.190 nan 0.000 0.484 361 K N 1.217 121.693 120.400 0.127 0.000 2.349 361 K HA 0.449 4.792 4.320 0.038 0.000 0.243 361 K C 0.764 177.509 176.600 0.242 0.000 1.058 361 K CA -0.983 55.450 56.287 0.243 0.000 0.871 361 K CB 1.672 34.260 32.500 0.146 0.000 1.337 361 K HN 0.529 nan 8.250 nan 0.000 0.469 362 K N 1.132 121.723 120.400 0.318 0.000 2.089 362 K HA -0.251 4.091 4.320 0.038 0.000 0.210 362 K C 1.420 178.084 176.600 0.106 0.000 1.048 362 K CA 2.066 58.497 56.287 0.239 0.000 0.926 362 K CB 0.113 32.711 32.500 0.163 0.000 0.714 362 K HN 0.466 nan 8.250 nan 0.000 0.448 363 E N -0.063 120.184 120.200 0.079 0.000 2.479 363 E HA -0.050 4.323 4.350 0.038 0.000 0.193 363 E C 0.483 177.101 176.600 0.030 0.000 1.049 363 E CA 0.513 56.932 56.400 0.032 0.000 0.870 363 E CB 0.294 30.010 29.700 0.027 0.000 0.944 363 E HN 0.287 nan 8.360 nan 0.000 0.492 364 D N 0.253 120.695 120.400 0.070 0.000 2.305 364 D HA -0.049 4.614 4.640 0.038 0.000 0.206 364 D C 0.308 176.698 176.300 0.151 0.000 0.974 364 D CA 0.240 54.323 54.000 0.138 0.000 0.871 364 D CB -0.067 40.825 40.800 0.152 0.000 0.947 364 D HN 0.117 nan 8.370 nan 0.000 0.516 365 K N 0.817 121.244 120.400 0.045 0.000 2.550 365 K HA 0.228 4.571 4.320 0.038 0.000 0.280 365 K C 0.415 176.898 176.600 -0.194 0.000 0.987 365 K CA 0.636 56.902 56.287 -0.036 0.000 1.048 365 K CB 0.218 32.670 32.500 -0.081 0.000 0.879 365 K HN 0.160 nan 8.250 nan 0.000 0.491 366 G N 2.336 110.949 108.800 -0.313 0.000 2.350 366 G HA2 0.072 4.055 3.960 0.038 0.000 0.282 366 G HA3 0.072 4.055 3.960 0.038 0.000 0.282 366 G C -1.502 173.279 174.900 -0.199 0.000 1.314 366 G CA -0.947 43.856 45.100 -0.496 0.000 0.915 366 G HN 0.424 nan 8.290 nan 0.000 0.499 367 M N 0.163 119.633 119.600 -0.218 0.000 2.277 367 M HA 0.612 5.114 4.480 0.038 0.000 0.350 367 M C -0.950 175.190 176.300 -0.265 0.000 1.180 367 M CA -0.530 54.739 55.300 -0.051 0.000 1.103 367 M CB 0.694 33.281 32.600 -0.022 0.000 1.577 367 M HN 0.519 nan 8.290 nan 0.000 0.459 368 Y N 0.544 120.803 120.300 -0.069 0.000 2.499 368 Y HA 0.540 5.109 4.550 0.032 0.000 0.347 368 Y C -0.136 175.787 175.900 0.038 0.000 0.987 368 Y CA -0.717 57.341 58.100 -0.069 0.000 1.044 368 Y CB 2.068 40.276 38.460 -0.421 0.000 1.245 368 Y HN 0.534 nan 8.280 nan 0.000 0.461 369 Q N 1.320 121.296 119.800 0.294 0.000 2.315 369 Q HA 0.469 4.831 4.340 0.038 0.000 0.273 369 Q C -1.676 174.233 176.000 -0.152 0.000 1.053 369 Q CA -0.693 55.141 55.803 0.050 0.000 0.817 369 Q CB 2.981 31.738 28.738 0.032 0.000 1.326 369 Q HN 0.774 nan 8.270 nan 0.000 0.423 370 C N 3.007 121.953 119.300 -0.591 0.000 2.341 370 C HA 0.681 5.164 4.460 0.038 0.000 0.338 370 C C -1.134 173.492 174.990 -0.607 0.000 1.257 370 C CA -0.312 58.139 59.018 -0.945 0.000 1.883 370 C CB -0.334 26.792 27.740 -1.024 0.000 2.334 370 C HN 0.711 nan 8.230 nan 0.000 0.524 371 F N 4.915 124.646 119.950 -0.366 0.000 2.467 371 F HA 0.526 5.089 4.527 0.059 0.000 0.336 371 F C 0.366 176.027 175.800 -0.233 0.000 1.123 371 F CA -0.492 57.380 58.000 -0.213 0.000 0.964 371 F CB 1.685 40.604 39.000 -0.134 0.000 1.136 371 F HN 0.535 nan 8.300 nan 0.000 0.447 372 V N 1.862 121.734 119.914 -0.070 0.000 2.513 372 V HA 0.800 4.943 4.120 0.038 0.000 0.299 372 V C -0.561 175.498 176.094 -0.058 0.000 1.035 372 V CA -0.793 61.417 62.300 -0.149 0.000 0.889 372 V CB 1.853 33.509 31.823 -0.278 0.000 0.988 372 V HN 0.831 nan 8.190 nan 0.000 0.440 373 R N 3.233 123.690 120.500 -0.071 0.000 2.725 373 R HA 0.647 5.010 4.340 0.038 0.000 0.277 373 R C -1.239 175.035 176.300 -0.043 0.000 0.987 373 R CA -0.630 55.454 56.100 -0.027 0.000 0.901 373 R CB 2.254 32.553 30.300 -0.002 0.000 1.207 373 R HN 1.055 nan 8.270 nan 0.000 0.463 374 N N -0.977 117.709 118.700 -0.022 0.000 2.509 374 N HA 0.185 4.948 4.740 0.038 0.000 0.280 374 N C -0.439 175.064 175.510 -0.012 0.000 1.306 374 N CA -0.887 52.151 53.050 -0.021 0.000 0.782 374 N CB 0.758 39.232 38.487 -0.022 0.000 1.493 374 N HN 0.307 nan 8.380 nan 0.000 0.498 375 D N -0.760 119.630 120.400 -0.017 0.000 2.378 375 D HA -0.017 4.646 4.640 0.038 0.000 0.222 375 D C 0.298 176.577 176.300 -0.035 0.000 0.980 375 D CA 0.666 54.654 54.000 -0.021 0.000 0.907 375 D CB 0.218 41.004 40.800 -0.023 0.000 0.899 375 D HN 0.383 nan 8.370 nan 0.000 0.527 376 R N 0.020 120.501 120.500 -0.031 0.000 2.508 376 R HA 0.285 4.648 4.340 0.038 0.000 0.300 376 R C 0.352 176.644 176.300 -0.014 0.000 0.970 376 R CA -0.084 55.990 56.100 -0.044 0.000 1.102 376 R CB 1.628 31.902 30.300 -0.044 0.000 1.246 376 R HN 0.134 nan 8.270 nan 0.000 0.539 377 E N 0.753 120.960 120.200 0.012 0.000 2.388 377 E HA 0.207 4.579 4.350 0.038 0.000 0.281 377 E C -1.673 174.953 176.600 0.043 0.000 1.046 377 E CA -0.258 56.161 56.400 0.032 0.000 0.825 377 E CB 2.089 31.796 29.700 0.012 0.000 1.243 377 E HN 0.077 nan 8.360 nan 0.000 0.438 378 S N 0.652 116.387 115.700 0.058 0.000 2.550 378 S HA 0.923 5.416 4.470 0.038 0.000 0.270 378 S C -1.495 173.136 174.600 0.052 0.000 1.145 378 S CA -0.393 57.849 58.200 0.071 0.000 0.852 378 S CB 1.883 65.161 63.200 0.130 0.000 1.119 378 S HN 0.717 nan 8.310 nan 0.000 0.465 379 A N 1.352 124.188 122.820 0.027 0.000 2.488 379 A HA 0.822 5.165 4.320 0.038 0.000 0.298 379 A C -0.905 176.588 177.584 -0.151 0.000 1.044 379 A CA -0.715 51.300 52.037 -0.036 0.000 0.693 379 A CB 1.496 20.479 19.000 -0.029 0.000 1.272 379 A HN 1.157 nan 8.150 nan 0.000 0.402 380 E N 1.191 121.226 120.200 -0.276 0.000 2.263 380 E HA 0.868 5.240 4.350 0.038 0.000 0.264 380 E C -0.435 175.969 176.600 -0.326 0.000 0.923 380 E CA -0.362 55.675 56.400 -0.604 0.000 0.802 380 E CB 1.946 30.999 29.700 -1.079 0.000 1.228 380 E HN 1.261 nan 8.360 nan 0.000 0.417 381 A N 1.159 123.774 122.820 -0.341 0.000 2.435 381 A HA 0.761 5.104 4.320 0.038 0.000 0.304 381 A C -0.709 176.778 177.584 -0.161 0.000 1.064 381 A CA -0.419 51.517 52.037 -0.167 0.000 0.727 381 A CB 1.541 20.477 19.000 -0.106 0.000 1.284 381 A HN 0.948 nan 8.150 nan 0.000 0.415 382 S N 0.031 115.698 115.700 -0.056 0.000 2.638 382 S HA 0.971 5.463 4.470 0.038 0.000 0.302 382 S C -0.352 174.287 174.600 0.065 0.000 1.096 382 S CA -0.093 58.106 58.200 -0.003 0.000 0.953 382 S CB 1.880 65.064 63.200 -0.027 0.000 1.107 382 S HN 2.434 nan 8.310 nan 0.000 0.503 383 A N 0.396 123.286 122.820 0.116 0.000 2.610 383 A HA 0.791 5.134 4.320 0.038 0.000 0.291 383 A C -1.457 176.272 177.584 0.243 0.000 1.086 383 A CA -0.691 51.458 52.037 0.188 0.000 0.677 383 A CB 1.484 20.637 19.000 0.255 0.000 1.278 383 A HN 0.965 nan 8.150 nan 0.000 0.414 384 E N 0.565 120.953 120.200 0.315 0.000 2.241 384 E HA 0.541 4.914 4.350 0.038 0.000 0.263 384 E C -2.097 174.775 176.600 0.454 0.000 0.882 384 E CA -0.617 56.022 56.400 0.399 0.000 0.769 384 E CB 1.577 31.411 29.700 0.222 0.000 1.185 384 E HN 0.647 nan 8.360 nan 0.000 0.415 385 L N 4.746 126.288 121.223 0.532 0.000 2.305 385 L HA 0.481 4.844 4.340 0.038 0.000 0.284 385 L C -1.183 175.927 176.870 0.400 0.000 1.013 385 L CA -0.238 54.859 54.840 0.428 0.000 0.819 385 L CB 0.934 43.269 42.059 0.460 0.000 1.227 385 L HN 0.445 nan 8.230 nan 0.000 0.417 386 K N 5.363 125.930 120.400 0.278 0.000 2.156 386 K HA 0.567 4.910 4.320 0.038 0.000 0.250 386 K C -1.124 175.503 176.600 0.044 0.000 0.955 386 K CA -0.867 55.551 56.287 0.219 0.000 0.855 386 K CB 1.871 34.467 32.500 0.160 0.000 1.101 386 K HN 0.519 nan 8.250 nan 0.000 0.434 387 L N 1.675 122.895 121.223 -0.006 0.000 2.292 387 L HA 0.280 4.642 4.340 0.038 0.000 0.284 387 L C 0.990 177.777 176.870 -0.138 0.000 1.065 387 L CA -0.494 54.235 54.840 -0.186 0.000 0.806 387 L CB 1.153 43.075 42.059 -0.228 0.000 1.175 387 L HN 0.776 nan 8.230 nan 0.000 0.431 388 G N 0.000 108.682 108.800 -0.197 0.000 5.446 388 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 388 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 388 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925