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 2dho_1_A DATA FIRST_RESID 13 DATA SEQUENCE QVQLLAEMcI LIDENDNKIG AETKKNcHLN ENIEKGLLHR AFSVFLFNTE DATA SEQUENCE NKLLLQQRSD AKITFPGCFT NTCCSHPLSN PAELEESDAL GVRRAAQRRL DATA SEQUENCE KAELGIPLEE VPPEEINYLT RIHYKAQSDG IWGEHEIDYI LLVRMNVTLN DATA SEQUENCE PDPNEIKSYC YVSKEELKEL LKKAASGEIK ITPWFKIIAA TFLFKWWDNL DATA SEQUENCE NHLNQFVDHE KIYRM 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 13 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 13 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 14 V N 4.098 123.999 119.914 -0.022 0.000 2.686 14 V HA 0.229 4.353 4.120 0.007 0.000 0.295 14 V C 0.589 176.672 176.094 -0.019 0.000 1.055 14 V CA -0.045 62.242 62.300 -0.022 0.000 1.050 14 V CB 1.287 33.101 31.823 -0.016 0.000 0.984 14 V HN 0.181 nan 8.190 nan 0.000 0.482 15 Q N 1.764 121.552 119.800 -0.021 0.000 2.340 15 Q HA 0.187 4.532 4.340 0.007 0.000 0.249 15 Q C 0.901 176.893 176.000 -0.013 0.000 0.957 15 Q CA -0.393 55.399 55.803 -0.018 0.000 0.882 15 Q CB 1.301 30.027 28.738 -0.020 0.000 1.235 15 Q HN 0.635 nan 8.270 nan 0.000 0.439 16 L N 2.112 123.328 121.223 -0.012 0.000 2.012 16 L HA -0.103 4.241 4.340 0.007 0.000 0.210 16 L C 0.507 177.372 176.870 -0.009 0.000 1.073 16 L CA 1.799 56.633 54.840 -0.009 0.000 0.748 16 L CB 0.045 42.098 42.059 -0.009 0.000 0.891 16 L HN 0.456 nan 8.230 nan 0.000 0.431 17 L N -0.605 120.612 121.223 -0.010 0.000 2.329 17 L HA 0.531 4.876 4.340 0.007 0.000 0.279 17 L C 0.140 177.003 176.870 -0.012 0.000 1.014 17 L CA -0.801 54.034 54.840 -0.010 0.000 0.814 17 L CB 1.355 43.408 42.059 -0.010 0.000 1.257 17 L HN -0.024 nan 8.230 nan 0.000 0.424 18 A N 2.619 125.433 122.820 -0.010 0.000 2.425 18 A HA 0.232 4.557 4.320 0.007 0.000 0.249 18 A C 0.103 177.677 177.584 -0.017 0.000 1.084 18 A CA -0.282 51.748 52.037 -0.012 0.000 0.781 18 A CB 0.103 19.099 19.000 -0.006 0.000 1.019 18 A HN 0.774 nan 8.150 nan 0.000 0.490 19 E N 1.143 121.330 120.200 -0.021 0.000 2.392 19 E HA 0.182 4.537 4.350 0.007 0.000 0.264 19 E C -0.363 176.218 176.600 -0.033 0.000 1.024 19 E CA 0.099 56.485 56.400 -0.023 0.000 0.903 19 E CB 0.372 30.059 29.700 -0.021 0.000 0.963 19 E HN 0.505 nan 8.360 nan 0.000 0.432 20 M N 2.292 121.872 119.600 -0.033 0.000 2.404 20 M HA 0.271 4.755 4.480 0.007 0.000 0.338 20 M C -0.295 175.966 176.300 -0.065 0.000 1.150 20 M CA -0.885 54.387 55.300 -0.046 0.000 1.016 20 M CB 0.637 33.218 32.600 -0.031 0.000 1.672 20 M HN 0.599 nan 8.290 nan 0.000 0.448 21 c N 1.383 119.917 118.600 -0.109 0.000 2.397 21 c HA 0.777 5.351 4.570 0.007 0.000 0.343 21 c C 0.374 174.427 174.090 -0.062 0.000 1.188 21 c CA -1.225 55.022 56.329 -0.138 0.000 1.992 21 c CB 0.079 42.378 42.510 -0.351 0.000 2.358 21 c HN 0.810 nan 8.230 nan 0.000 0.518 22 I N 2.530 123.093 120.570 -0.011 0.000 2.322 22 I HA 0.211 4.385 4.170 0.007 0.000 0.292 22 I C 0.080 176.211 176.117 0.023 0.000 1.060 22 I CA 0.145 61.450 61.300 0.007 0.000 1.309 22 I CB 0.373 38.383 38.000 0.017 0.000 1.415 22 I HN 0.516 nan 8.210 nan 0.000 0.492 23 L N 7.823 129.048 121.223 0.004 0.000 2.380 23 L HA 0.492 4.836 4.340 0.007 0.000 0.273 23 L C 0.056 176.924 176.870 -0.002 0.000 1.138 23 L CA -0.275 54.568 54.840 0.004 0.000 0.832 23 L CB 0.665 42.720 42.059 -0.006 0.000 1.124 23 L HN 0.578 nan 8.230 nan 0.000 0.454 24 I N -1.376 119.182 120.570 -0.020 0.000 2.969 24 I HA 0.542 4.716 4.170 0.007 0.000 0.307 24 I C -0.936 175.157 176.117 -0.040 0.000 1.149 24 I CA -1.087 60.198 61.300 -0.025 0.000 1.008 24 I CB 2.161 40.145 38.000 -0.028 0.000 1.232 24 I HN 0.477 nan 8.210 nan 0.000 0.435 25 D N 2.005 122.394 120.400 -0.019 0.000 2.478 25 D HA 0.135 4.779 4.640 0.007 0.000 0.269 25 D C 0.457 176.744 176.300 -0.021 0.000 1.232 25 D CA -0.253 53.741 54.000 -0.009 0.000 1.059 25 D CB 0.532 41.339 40.800 0.013 0.000 1.104 25 D HN 0.676 nan 8.370 nan 0.000 0.566 26 E N -1.312 118.900 120.200 0.020 0.000 2.478 26 E HA -0.076 4.278 4.350 0.007 0.000 0.198 26 E C 0.361 176.998 176.600 0.061 0.000 1.046 26 E CA 0.495 56.930 56.400 0.059 0.000 0.870 26 E CB -0.346 29.437 29.700 0.139 0.000 0.818 26 E HN 0.432 nan 8.360 nan 0.000 0.527 27 N N 0.787 119.511 118.700 0.039 0.000 2.235 27 N HA -0.025 4.719 4.740 0.007 0.000 0.209 27 N C -0.467 175.064 175.510 0.035 0.000 1.122 27 N CA -0.035 53.039 53.050 0.041 0.000 0.845 27 N CB 0.626 39.137 38.487 0.039 0.000 1.004 27 N HN -0.056 nan 8.380 nan 0.000 0.499 28 D N 0.428 120.840 120.400 0.019 0.000 2.981 28 D HA -0.188 4.457 4.640 0.007 0.000 0.223 28 D C -1.199 175.130 176.300 0.048 0.000 1.151 28 D CA 0.651 54.672 54.000 0.035 0.000 0.827 28 D CB -1.859 38.976 40.800 0.058 0.000 1.101 28 D HN 0.403 nan 8.370 nan 0.000 0.426 29 N N 0.964 119.683 118.700 0.031 0.000 2.472 29 N HA 0.127 4.872 4.740 0.007 0.000 0.277 29 N C -0.065 175.457 175.510 0.020 0.000 1.081 29 N CA -0.584 52.484 53.050 0.029 0.000 0.973 29 N CB 0.999 39.501 38.487 0.025 0.000 1.105 29 N HN 0.144 nan 8.380 nan 0.000 0.470 30 K N 3.008 123.420 120.400 0.020 0.000 2.447 30 K HA 0.031 4.355 4.320 0.007 0.000 0.281 30 K C 0.500 177.105 176.600 0.008 0.000 1.031 30 K CA 0.246 56.540 56.287 0.012 0.000 1.019 30 K CB 0.255 32.760 32.500 0.008 0.000 0.918 30 K HN 0.722 nan 8.250 nan 0.000 0.476 31 I N 0.380 120.952 120.570 0.004 0.000 4.327 31 I HA 0.407 4.581 4.170 0.007 0.000 0.331 31 I C 0.508 176.625 176.117 0.000 0.000 1.348 31 I CA -0.397 60.904 61.300 0.003 0.000 1.152 31 I CB 0.969 38.972 38.000 0.004 0.000 1.151 31 I HN 0.733 nan 8.210 nan 0.000 0.410 32 G N 1.390 110.188 108.800 -0.002 0.000 2.360 32 G HA2 0.643 4.607 3.960 0.007 0.000 0.276 32 G HA3 0.643 4.607 3.960 0.007 0.000 0.276 32 G C -2.058 172.836 174.900 -0.010 0.000 1.256 32 G CA -0.092 45.004 45.100 -0.006 0.000 0.890 32 G HN 0.550 nan 8.290 nan 0.000 0.486 33 A N -0.862 121.948 122.820 -0.015 0.000 2.549 33 A HA 0.899 5.224 4.320 0.007 0.000 0.297 33 A C -1.085 176.480 177.584 -0.031 0.000 1.061 33 A CA -0.033 51.990 52.037 -0.024 0.000 0.690 33 A CB 2.286 21.273 19.000 -0.022 0.000 1.287 33 A HN 1.228 nan 8.150 nan 0.000 0.402 34 E N -0.112 120.058 120.200 -0.049 0.000 2.433 34 E HA 0.639 4.993 4.350 0.007 0.000 0.278 34 E C -0.120 176.441 176.600 -0.065 0.000 0.976 34 E CA 0.120 56.489 56.400 -0.052 0.000 0.793 34 E CB 1.620 31.286 29.700 -0.057 0.000 1.311 34 E HN 0.959 nan 8.360 nan 0.000 0.460 35 T N -0.029 114.498 114.554 -0.045 0.000 2.900 35 T HA 0.115 4.469 4.350 0.007 0.000 0.307 35 T C 1.186 175.856 174.700 -0.050 0.000 1.065 35 T CA 0.099 62.178 62.100 -0.036 0.000 1.105 35 T CB 0.876 69.741 68.868 -0.005 0.000 0.979 35 T HN 0.645 nan 8.240 nan 0.000 0.544 36 K N 1.539 121.911 120.400 -0.047 0.000 2.044 36 K HA -0.249 4.075 4.320 0.007 0.000 0.210 36 K C 2.279 178.963 176.600 0.140 0.000 1.049 36 K CA 1.917 58.191 56.287 -0.022 0.000 0.927 36 K CB -0.239 32.228 32.500 -0.054 0.000 0.713 36 K HN 0.778 nan 8.250 nan 0.000 0.443 37 K N 0.397 120.873 120.400 0.126 0.000 2.001 37 K HA -0.210 4.114 4.320 0.007 0.000 0.214 37 K C 1.841 178.597 176.600 0.259 0.000 1.050 37 K CA 2.031 58.487 56.287 0.282 0.000 0.934 37 K CB -0.158 32.483 32.500 0.235 0.000 0.718 37 K HN 0.171 nan 8.250 nan 0.000 0.443 38 N N 0.613 119.371 118.700 0.096 0.000 2.223 38 N HA -0.146 4.598 4.740 0.007 0.000 0.185 38 N C 1.813 177.314 175.510 -0.015 0.000 1.016 38 N CA 1.115 54.181 53.050 0.027 0.000 0.863 38 N CB -0.702 37.781 38.487 -0.007 0.000 0.983 38 N HN 0.300 nan 8.380 nan 0.000 0.429 39 c N -0.137 118.404 118.600 -0.098 0.000 2.419 39 c HA -0.082 4.492 4.570 0.007 0.000 0.283 39 c C 1.531 175.378 174.090 -0.405 0.000 1.373 39 c CA 0.619 56.743 56.329 -0.343 0.000 1.781 39 c CB -1.207 40.819 42.510 -0.805 0.000 1.886 39 c HN 0.501 nan 8.230 nan 0.000 0.520 40 H N -1.464 117.658 119.070 0.088 0.000 2.672 40 H HA 0.351 4.912 4.556 0.008 0.000 0.277 40 H C 0.165 175.658 175.328 0.275 0.000 1.074 40 H CA -0.231 55.961 56.048 0.240 0.000 1.173 40 H CB 0.084 30.009 29.762 0.271 0.000 1.558 40 H HN 0.278 nan 8.280 nan 0.000 0.539 41 L N 1.432 122.734 121.223 0.132 0.000 2.319 41 L HA 0.068 4.412 4.340 0.007 0.000 0.280 41 L C 0.862 177.694 176.870 -0.063 0.000 1.099 41 L CA -0.389 54.383 54.840 -0.114 0.000 0.828 41 L CB 0.838 42.775 42.059 -0.202 0.000 1.150 41 L HN 0.337 nan 8.230 nan 0.000 0.442 42 N N 2.487 121.134 118.700 -0.088 0.000 2.137 42 N HA -0.241 4.503 4.740 0.007 0.000 0.190 42 N C 1.547 177.020 175.510 -0.062 0.000 1.017 42 N CA 1.766 54.785 53.050 -0.051 0.000 0.859 42 N CB -0.046 38.409 38.487 -0.055 0.000 1.002 42 N HN 0.714 nan 8.380 nan 0.000 0.428 43 E N 0.296 120.441 120.200 -0.092 0.000 2.160 43 E HA -0.140 4.214 4.350 0.007 0.000 0.195 43 E C 1.124 177.694 176.600 -0.050 0.000 0.991 43 E CA 1.110 57.466 56.400 -0.073 0.000 0.810 43 E CB -0.146 29.500 29.700 -0.090 0.000 0.742 43 E HN 0.251 nan 8.360 nan 0.000 0.466 44 N N 0.819 119.491 118.700 -0.046 0.000 2.251 44 N HA 0.036 4.780 4.740 0.007 0.000 0.181 44 N C 1.984 177.497 175.510 0.004 0.000 1.019 44 N CA 0.848 53.886 53.050 -0.020 0.000 0.862 44 N CB -0.114 38.361 38.487 -0.020 0.000 0.992 44 N HN 0.238 nan 8.380 nan 0.000 0.429 45 I N 1.622 122.195 120.570 0.005 0.000 2.248 45 I HA -0.221 3.953 4.170 0.007 0.000 0.248 45 I C 1.777 177.854 176.117 -0.065 0.000 1.107 45 I CA 1.169 62.470 61.300 0.001 0.000 1.373 45 I CB -0.073 37.917 38.000 -0.018 0.000 1.055 45 I HN 0.031 nan 8.210 nan 0.000 0.418 46 E N 0.836 121.004 120.200 -0.053 0.000 2.347 46 E HA -0.133 4.221 4.350 0.007 0.000 0.196 46 E C 1.777 178.363 176.600 -0.024 0.000 1.008 46 E CA 0.814 57.183 56.400 -0.052 0.000 0.852 46 E CB -0.064 29.612 29.700 -0.041 0.000 0.783 46 E HN 0.504 nan 8.360 nan 0.000 0.505 47 K N -0.803 119.592 120.400 -0.008 0.000 2.444 47 K HA 0.103 4.427 4.320 0.007 0.000 0.193 47 K C 1.007 177.628 176.600 0.035 0.000 1.024 47 K CA 0.532 56.825 56.287 0.009 0.000 1.077 47 K CB 0.654 33.157 32.500 0.005 0.000 0.833 47 K HN 0.177 nan 8.250 nan 0.000 0.517 48 G N 1.196 110.030 108.800 0.057 0.000 2.184 48 G HA2 -0.209 3.755 3.960 0.007 0.000 0.206 48 G HA3 -0.209 3.755 3.960 0.007 0.000 0.206 48 G C -0.201 174.820 174.900 0.202 0.000 0.995 48 G CA -0.558 44.623 45.100 0.135 0.000 0.651 48 G HN 0.144 nan 8.290 nan 0.000 0.511 49 L N 1.156 122.467 121.223 0.148 0.000 2.628 49 L HA 0.586 4.931 4.340 0.007 0.000 0.274 49 L C 0.137 177.118 176.870 0.184 0.000 1.209 49 L CA 0.196 55.108 54.840 0.120 0.000 0.930 49 L CB 0.698 42.797 42.059 0.068 0.000 1.183 49 L HN 0.388 nan 8.230 nan 0.000 0.492 50 L N 6.369 127.594 121.223 0.003 0.000 2.408 50 L HA 0.603 4.947 4.340 0.007 0.000 0.268 50 L C -0.769 176.016 176.870 -0.142 0.000 0.986 50 L CA -0.218 54.459 54.840 -0.271 0.000 0.820 50 L CB 1.483 43.265 42.059 -0.462 0.000 1.303 50 L HN 0.793 nan 8.230 nan 0.000 0.411 51 H N 2.399 121.321 119.070 -0.246 0.000 2.894 51 H HA 0.542 5.101 4.556 0.006 0.000 0.368 51 H C -1.116 174.158 175.328 -0.090 0.000 1.181 51 H CA -1.179 54.775 56.048 -0.157 0.000 1.146 51 H CB 1.473 31.125 29.762 -0.183 0.000 1.839 51 H HN 0.703 nan 8.280 nan 0.000 0.557 52 R N 0.904 121.448 120.500 0.073 0.000 2.441 52 R HA 0.603 4.947 4.340 0.007 0.000 0.284 52 R C -1.049 175.366 176.300 0.193 0.000 1.070 52 R CA -0.096 56.062 56.100 0.098 0.000 1.047 52 R CB 0.573 30.931 30.300 0.097 0.000 1.016 52 R HN 0.816 nan 8.270 nan 0.000 0.477 53 A N 3.198 126.124 122.820 0.176 0.000 2.583 53 A HA 0.700 5.025 4.320 0.007 0.000 0.289 53 A C -1.583 176.086 177.584 0.142 0.000 1.151 53 A CA -0.792 51.316 52.037 0.119 0.000 0.695 53 A CB 1.117 20.145 19.000 0.047 0.000 1.290 53 A HN 0.681 nan 8.150 nan 0.000 0.419 54 F N -1.591 118.340 119.950 -0.032 0.000 2.643 54 F HA 0.880 5.411 4.527 0.006 0.000 0.314 54 F C -0.398 175.339 175.800 -0.104 0.000 1.096 54 F CA -0.952 57.041 58.000 -0.011 0.000 0.953 54 F CB 1.724 40.695 39.000 -0.047 0.000 1.345 54 F HN 0.571 nan 8.300 nan 0.000 0.468 55 S N 1.587 117.428 115.700 0.235 0.000 2.776 55 S HA 0.647 5.121 4.470 0.007 0.000 0.284 55 S C -1.620 173.115 174.600 0.225 0.000 1.160 55 S CA -0.518 57.718 58.200 0.059 0.000 1.051 55 S CB 1.001 64.234 63.200 0.056 0.000 1.037 55 S HN 0.676 nan 8.310 nan 0.000 0.485 56 V N 5.805 125.764 119.914 0.074 0.000 2.465 56 V HA 0.494 4.619 4.120 0.007 0.000 0.279 56 V C -0.764 175.189 176.094 -0.236 0.000 1.045 56 V CA -0.273 62.057 62.300 0.051 0.000 0.938 56 V CB 0.564 32.409 31.823 0.037 0.000 0.986 56 V HN 0.814 nan 8.190 nan 0.000 0.467 57 F N 5.414 125.384 119.950 0.034 0.000 2.347 57 F HA 0.535 5.066 4.527 0.006 0.000 0.366 57 F C -0.074 175.612 175.800 -0.190 0.000 1.107 57 F CA -0.335 57.598 58.000 -0.111 0.000 1.058 57 F CB 1.328 40.334 39.000 0.009 0.000 1.236 57 F HN 0.318 nan 8.300 nan 0.000 0.456 58 L N 4.654 125.748 121.223 -0.215 0.000 2.296 58 L HA 0.632 4.976 4.340 0.007 0.000 0.286 58 L C -1.411 175.278 176.870 -0.301 0.000 1.023 58 L CA -0.376 54.391 54.840 -0.122 0.000 0.812 58 L CB 0.692 42.705 42.059 -0.077 0.000 1.223 58 L HN 0.367 nan 8.230 nan 0.000 0.421 59 F N 3.507 123.481 119.950 0.039 0.000 2.469 59 F HA 0.410 4.941 4.527 0.007 0.000 0.332 59 F C 0.510 176.374 175.800 0.106 0.000 1.103 59 F CA -0.823 57.211 58.000 0.057 0.000 0.979 59 F CB 1.287 40.284 39.000 -0.004 0.000 1.137 59 F HN 0.609 nan 8.300 nan 0.000 0.463 60 N N -0.774 118.102 118.700 0.293 0.000 2.322 60 N HA 0.053 4.797 4.740 0.007 0.000 0.270 60 N C 0.652 176.238 175.510 0.126 0.000 1.286 60 N CA -0.069 53.055 53.050 0.123 0.000 0.948 60 N CB -0.172 38.216 38.487 -0.165 0.000 1.164 60 N HN 0.625 nan 8.380 nan 0.000 0.551 61 T N -4.309 110.277 114.554 0.052 0.000 3.219 61 T HA 0.154 4.508 4.350 0.007 0.000 0.249 61 T C 0.239 174.976 174.700 0.063 0.000 1.099 61 T CA 0.203 62.339 62.100 0.059 0.000 0.988 61 T CB -0.562 68.326 68.868 0.033 0.000 0.999 61 T HN 0.643 nan 8.240 nan 0.000 0.550 62 E N 0.931 121.178 120.200 0.078 0.000 2.558 62 E HA 0.205 4.559 4.350 0.007 0.000 0.205 62 E C -0.120 176.596 176.600 0.194 0.000 1.006 62 E CA -0.545 55.917 56.400 0.104 0.000 0.961 62 E CB 0.254 29.996 29.700 0.070 0.000 1.044 62 E HN 0.235 nan 8.360 nan 0.000 0.465 63 N N 1.488 120.343 118.700 0.258 0.000 2.850 63 N HA -0.144 4.600 4.740 0.007 0.000 0.249 63 N C -0.823 175.100 175.510 0.688 0.000 1.060 63 N CA 0.860 54.169 53.050 0.433 0.000 0.825 63 N CB -1.068 37.659 38.487 0.399 0.000 1.132 63 N HN 0.206 nan 8.380 nan 0.000 0.564 64 K N 0.554 121.253 120.400 0.497 0.000 2.339 64 K HA 0.210 4.534 4.320 0.007 0.000 0.286 64 K C 0.297 177.153 176.600 0.427 0.000 1.050 64 K CA -0.652 55.960 56.287 0.542 0.000 0.956 64 K CB 0.955 33.688 32.500 0.390 0.000 0.990 64 K HN 0.057 nan 8.250 nan 0.000 0.475 65 L N 4.437 125.779 121.223 0.197 0.000 2.367 65 L HA 0.137 4.481 4.340 0.007 0.000 0.275 65 L C -0.796 175.988 176.870 -0.145 0.000 1.129 65 L CA -0.296 54.305 54.840 -0.400 0.000 0.839 65 L CB 0.480 42.086 42.059 -0.756 0.000 1.133 65 L HN 0.440 nan 8.230 nan 0.000 0.453 66 L N 6.565 127.609 121.223 -0.298 0.000 2.283 66 L HA 0.409 4.753 4.340 0.007 0.000 0.287 66 L C -0.843 175.814 176.870 -0.355 0.000 1.073 66 L CA 0.194 54.767 54.840 -0.445 0.000 0.822 66 L CB 0.124 41.853 42.059 -0.550 0.000 1.186 66 L HN 0.539 nan 8.230 nan 0.000 0.436 67 L N 5.275 126.347 121.223 -0.250 0.000 2.334 67 L HA 0.500 4.844 4.340 0.007 0.000 0.277 67 L C 0.063 176.854 176.870 -0.132 0.000 1.075 67 L CA -0.670 54.047 54.840 -0.205 0.000 0.804 67 L CB 1.378 43.395 42.059 -0.071 0.000 1.174 67 L HN 0.677 nan 8.230 nan 0.000 0.438 68 Q N 1.864 121.552 119.800 -0.186 0.000 2.301 68 Q HA 0.471 4.815 4.340 0.007 0.000 0.267 68 Q C -1.047 174.772 176.000 -0.302 0.000 1.035 68 Q CA -0.906 54.794 55.803 -0.172 0.000 0.856 68 Q CB 2.297 30.924 28.738 -0.186 0.000 1.337 68 Q HN 0.528 nan 8.270 nan 0.000 0.450 69 Q N 1.913 121.440 119.800 -0.455 0.000 2.325 69 Q HA 0.319 4.663 4.340 0.007 0.000 0.262 69 Q C -0.946 174.822 176.000 -0.386 0.000 0.968 69 Q CA -0.646 54.712 55.803 -0.742 0.000 0.877 69 Q CB 1.199 29.232 28.738 -1.175 0.000 1.253 69 Q HN 0.596 nan 8.270 nan 0.000 0.448 70 R N 1.611 121.937 120.500 -0.290 0.000 2.590 70 R HA 0.075 4.419 4.340 0.007 0.000 0.274 70 R C 0.274 176.478 176.300 -0.159 0.000 1.061 70 R CA 0.037 56.032 56.100 -0.176 0.000 1.081 70 R CB 0.753 30.991 30.300 -0.103 0.000 0.984 70 R HN 0.582 nan 8.270 nan 0.000 0.448 71 S N 0.890 116.515 115.700 -0.126 0.000 2.566 71 S HA -0.063 4.411 4.470 0.007 0.000 0.280 71 S C 0.634 175.181 174.600 -0.088 0.000 1.343 71 S CA -0.536 57.602 58.200 -0.104 0.000 1.036 71 S CB 0.536 63.682 63.200 -0.088 0.000 0.866 71 S HN 0.522 nan 8.310 nan 0.000 0.526 72 D N 2.712 123.068 120.400 -0.073 0.000 2.350 72 D HA 0.007 4.651 4.640 0.007 0.000 0.216 72 D C 1.677 177.940 176.300 -0.062 0.000 0.968 72 D CA 1.138 55.104 54.000 -0.056 0.000 0.894 72 D CB -0.294 40.481 40.800 -0.041 0.000 0.909 72 D HN 0.596 nan 8.370 nan 0.000 0.520 73 A N 0.415 123.192 122.820 -0.073 0.000 2.178 73 A HA -0.038 4.287 4.320 0.007 0.000 0.211 73 A C 1.078 178.594 177.584 -0.114 0.000 1.157 73 A CA 0.211 52.198 52.037 -0.082 0.000 0.780 73 A CB 0.130 19.085 19.000 -0.074 0.000 0.828 73 A HN -0.108 nan 8.150 nan 0.000 0.476 74 K N 0.281 120.609 120.400 -0.120 0.000 2.485 74 K HA 0.150 4.475 4.320 0.007 0.000 0.277 74 K C 0.911 177.378 176.600 -0.222 0.000 0.990 74 K CA 0.039 56.231 56.287 -0.159 0.000 0.994 74 K CB 0.480 32.904 32.500 -0.127 0.000 0.906 74 K HN 0.327 nan 8.250 nan 0.000 0.488 75 I N 0.803 121.169 120.570 -0.340 0.000 2.233 75 I HA -0.195 3.979 4.170 0.007 0.000 0.243 75 I C 1.212 176.995 176.117 -0.556 0.000 1.093 75 I CA 1.105 62.072 61.300 -0.554 0.000 1.380 75 I CB -0.239 37.227 38.000 -0.892 0.000 1.067 75 I HN 0.602 nan 8.210 nan 0.000 0.413 76 T N -1.677 112.602 114.554 -0.458 0.000 2.837 76 T HA 0.361 4.715 4.350 0.007 0.000 0.285 76 T C 0.041 174.604 174.700 -0.229 0.000 0.984 76 T CA -0.555 61.281 62.100 -0.441 0.000 1.049 76 T CB 0.997 69.651 68.868 -0.358 0.000 0.947 76 T HN 0.182 nan 8.240 nan 0.000 0.472 77 F N 0.361 120.311 119.950 -0.000 0.000 3.004 77 F HA -0.101 4.430 4.527 0.006 0.000 0.264 77 F C -1.911 173.871 175.800 -0.030 0.000 0.979 77 F CA -0.375 57.634 58.000 0.016 0.000 0.896 77 F CB -2.223 36.805 39.000 0.047 0.000 0.813 77 F HN 0.505 nan 8.300 nan 0.000 0.804 78 P HA 0.257 nan 4.420 nan 0.000 0.268 78 P C 1.127 178.435 177.300 0.014 0.000 1.204 78 P CA 1.406 64.503 63.100 -0.006 0.000 0.768 78 P CB 1.377 33.053 31.700 -0.040 0.000 0.842 79 G N 1.584 110.362 108.800 -0.038 0.000 2.184 79 G HA2 -0.256 3.709 3.960 0.007 0.000 0.264 79 G HA3 -0.256 3.709 3.960 0.007 0.000 0.264 79 G C 0.181 175.039 174.900 -0.070 0.000 0.975 79 G CA -0.003 45.060 45.100 -0.061 0.000 0.642 79 G HN 0.672 nan 8.290 nan 0.000 0.536 80 C N 0.891 120.181 119.300 -0.017 0.000 2.536 80 C HA 0.647 5.111 4.460 0.007 0.000 0.396 80 C C 0.866 175.797 174.990 -0.098 0.000 1.279 80 C CA -0.764 58.278 59.018 0.041 0.000 2.148 80 C CB -0.479 27.338 27.740 0.129 0.000 2.584 80 C HN 0.287 nan 8.230 nan 0.000 0.579 81 F N 1.615 121.549 119.950 -0.027 0.000 2.399 81 F HA 0.507 5.038 4.527 0.007 0.000 0.342 81 F C 0.994 176.655 175.800 -0.231 0.000 1.106 81 F CA 0.740 58.667 58.000 -0.121 0.000 1.196 81 F CB 1.078 40.023 39.000 -0.091 0.000 1.163 81 F HN 0.622 nan 8.300 nan 0.000 0.547 82 T N 1.830 116.217 114.554 -0.279 0.000 2.671 82 T HA 0.252 4.606 4.350 0.007 0.000 0.300 82 T C -0.699 173.524 174.700 -0.796 0.000 1.238 82 T CA -1.020 60.741 62.100 -0.566 0.000 1.020 82 T CB 0.717 69.480 68.868 -0.175 0.000 1.503 82 T HN 0.658 nan 8.240 nan 0.000 0.497 83 N N 0.422 118.711 118.700 -0.684 0.000 2.290 83 N HA 0.103 4.847 4.740 0.007 0.000 0.269 83 N C 0.991 176.228 175.510 -0.456 0.000 1.295 83 N CA 0.154 52.859 53.050 -0.575 0.000 0.932 83 N CB -0.536 37.563 38.487 -0.646 0.000 1.128 83 N HN 0.603 nan 8.380 nan 0.000 0.532 84 T N -0.606 113.675 114.554 -0.454 0.000 2.684 84 T HA -0.119 4.235 4.350 0.007 0.000 0.267 84 T C 0.774 175.320 174.700 -0.258 0.000 1.036 84 T CA 0.904 62.806 62.100 -0.330 0.000 1.148 84 T CB -0.420 68.275 68.868 -0.289 0.000 0.863 84 T HN 0.720 nan 8.240 nan 0.000 0.436 85 C N 0.902 120.052 119.300 -0.249 0.000 2.871 85 C HA 0.569 5.033 4.460 0.007 0.000 0.378 85 C C -1.407 173.437 174.990 -0.243 0.000 1.052 85 C CA -1.402 57.511 59.018 -0.176 0.000 1.250 85 C CB -0.127 27.595 27.740 -0.031 0.000 1.689 85 C HN 0.536 nan 8.230 nan 0.000 0.506 86 C N 4.631 123.718 119.300 -0.354 0.000 2.316 86 C HA 0.870 5.335 4.460 0.007 0.000 0.324 86 C C 0.433 175.009 174.990 -0.689 0.000 1.226 86 C CA 0.033 58.729 59.018 -0.536 0.000 1.450 86 C CB 0.002 27.463 27.740 -0.464 0.000 2.123 86 C HN 1.016 nan 8.230 nan 0.000 0.454 87 S N 1.624 116.615 115.700 -1.182 0.000 3.070 87 S HA 0.659 5.133 4.470 0.007 0.000 0.320 87 S C -1.861 171.885 174.600 -1.424 0.000 1.215 87 S CA -0.452 57.017 58.200 -1.218 0.000 0.956 87 S CB 1.029 63.815 63.200 -0.690 0.000 1.337 87 S HN 0.824 nan 8.310 nan 0.000 0.639 88 H N 0.937 119.765 119.070 -0.403 0.000 2.806 88 H HA 0.538 5.098 4.556 0.007 0.000 0.367 88 H C -2.715 172.715 175.328 0.169 0.000 1.136 88 H CA -1.681 54.325 56.048 -0.071 0.000 1.178 88 H CB 1.637 31.413 29.762 0.022 0.000 1.718 88 H HN 0.338 nan 8.280 nan 0.000 0.540 89 P HA 0.076 nan 4.420 nan 0.000 0.275 89 P C -0.416 176.950 177.300 0.111 0.000 1.228 89 P CA -0.287 62.917 63.100 0.173 0.000 0.786 89 P CB 1.300 33.031 31.700 0.052 0.000 0.927 90 L N 1.223 122.484 121.223 0.063 0.000 2.439 90 L HA 0.209 4.553 4.340 0.007 0.000 0.261 90 L C 1.394 178.268 176.870 0.006 0.000 1.153 90 L CA -0.328 54.531 54.840 0.031 0.000 0.808 90 L CB 0.489 42.559 42.059 0.019 0.000 1.126 90 L HN 0.367 nan 8.230 nan 0.000 0.460 91 S N 1.960 117.658 115.700 -0.003 0.000 4.087 91 S HA 0.187 4.661 4.470 0.007 0.000 0.213 91 S C -0.472 174.121 174.600 -0.012 0.000 1.415 91 S CA -0.722 57.472 58.200 -0.010 0.000 0.893 91 S CB -1.259 61.933 63.200 -0.014 0.000 1.529 91 S HN 0.705 nan 8.310 nan 0.000 0.457 92 N N 1.408 120.100 118.700 -0.014 0.000 2.455 92 N HA 0.577 5.321 4.740 0.007 0.000 0.278 92 N C -2.668 172.829 175.510 -0.020 0.000 1.291 92 N CA -1.898 51.143 53.050 -0.016 0.000 0.780 92 N CB 0.559 39.038 38.487 -0.015 0.000 1.520 92 N HN -0.148 nan 8.380 nan 0.000 0.486 93 P HA -0.131 nan 4.420 nan 0.000 0.216 93 P C 0.990 178.273 177.300 -0.029 0.000 1.150 93 P CA 2.250 65.337 63.100 -0.022 0.000 0.843 93 P CB -0.040 31.649 31.700 -0.018 0.000 0.787 94 A N 0.049 122.851 122.820 -0.030 0.000 1.902 94 A HA -0.201 4.124 4.320 0.007 0.000 0.217 94 A C 1.962 179.515 177.584 -0.053 0.000 1.181 94 A CA 1.596 53.610 52.037 -0.039 0.000 0.623 94 A CB -0.936 18.042 19.000 -0.037 0.000 0.818 94 A HN 0.223 nan 8.150 nan 0.000 0.443 95 E N -0.807 119.363 120.200 -0.049 0.000 2.476 95 E HA 0.208 4.562 4.350 0.007 0.000 0.199 95 E C 1.341 177.900 176.600 -0.069 0.000 1.021 95 E CA -0.171 56.190 56.400 -0.064 0.000 0.907 95 E CB 0.121 29.796 29.700 -0.043 0.000 0.974 95 E HN 0.547 nan 8.360 nan 0.000 0.489 96 L N 1.166 122.358 121.223 -0.051 0.000 2.395 96 L HA -0.012 4.332 4.340 0.007 0.000 0.218 96 L C 1.041 177.876 176.870 -0.057 0.000 1.130 96 L CA 0.189 55.000 54.840 -0.048 0.000 0.826 96 L CB 0.077 42.118 42.059 -0.029 0.000 0.941 96 L HN 0.016 nan 8.230 nan 0.000 0.451 97 E N 1.138 121.301 120.200 -0.062 0.000 2.493 97 E HA -0.122 4.232 4.350 0.007 0.000 0.255 97 E C 0.668 177.224 176.600 -0.072 0.000 0.999 97 E CA 0.629 56.995 56.400 -0.056 0.000 0.934 97 E CB 0.499 30.166 29.700 -0.055 0.000 0.940 97 E HN 0.219 nan 8.360 nan 0.000 0.473 98 E N 2.293 122.467 120.200 -0.043 0.000 2.415 98 E HA 0.018 4.372 4.350 0.007 0.000 0.197 98 E C 0.006 176.600 176.600 -0.009 0.000 1.007 98 E CA -0.008 56.372 56.400 -0.033 0.000 0.890 98 E CB 0.446 30.148 29.700 0.003 0.000 0.891 98 E HN 0.414 nan 8.360 nan 0.000 0.496 99 S N 1.667 117.365 115.700 -0.004 0.000 2.546 99 S HA -0.065 4.409 4.470 0.007 0.000 0.290 99 S C -0.105 174.504 174.600 0.014 0.000 1.262 99 S CA -0.046 58.163 58.200 0.015 0.000 1.083 99 S CB -0.031 63.176 63.200 0.010 0.000 0.859 99 S HN 0.176 nan 8.310 nan 0.000 0.495 100 D N 3.157 123.587 120.400 0.051 0.000 2.811 100 D HA -0.259 4.385 4.640 0.007 0.000 0.231 100 D C 0.707 177.026 176.300 0.032 0.000 1.157 100 D CA 1.304 55.348 54.000 0.074 0.000 0.716 100 D CB -1.868 38.969 40.800 0.062 0.000 1.077 100 D HN 1.262 nan 8.370 nan 0.000 0.428 101 A N -1.427 121.376 122.820 -0.029 0.000 2.799 101 A HA -0.299 4.025 4.320 0.007 0.000 0.287 101 A C 1.555 179.025 177.584 -0.189 0.000 1.484 101 A CA 1.404 53.333 52.037 -0.181 0.000 0.813 101 A CB -1.698 17.092 19.000 -0.349 0.000 1.009 101 A HN 0.480 nan 8.150 nan 0.000 0.545 102 L N -0.323 120.830 121.223 -0.117 0.000 2.083 102 L HA 0.056 4.400 4.340 0.007 0.000 0.209 102 L C 2.260 179.037 176.870 -0.155 0.000 1.083 102 L CA 3.071 57.844 54.840 -0.111 0.000 0.752 102 L CB -1.079 40.939 42.059 -0.068 0.000 0.899 102 L HN 0.621 nan 8.230 nan 0.000 0.433 103 G N -1.058 107.640 108.800 -0.170 0.000 2.459 103 G HA2 -0.233 3.731 3.960 0.007 0.000 0.217 103 G HA3 -0.233 3.731 3.960 0.007 0.000 0.217 103 G C 1.570 176.324 174.900 -0.242 0.000 1.183 103 G CA 1.139 46.133 45.100 -0.176 0.000 0.776 103 G HN 0.319 nan 8.290 nan 0.000 0.552 104 V N 0.731 120.428 119.914 -0.361 0.000 2.343 104 V HA -0.185 3.939 4.120 0.007 0.000 0.247 104 V C 2.988 178.781 176.094 -0.503 0.000 1.051 104 V CA 2.142 64.166 62.300 -0.459 0.000 1.036 104 V CB -0.452 30.941 31.823 -0.717 0.000 0.654 104 V HN 0.339 nan 8.190 nan 0.000 0.451 105 R N -0.400 119.882 120.500 -0.362 0.000 2.075 105 R HA -0.106 4.238 4.340 0.007 0.000 0.232 105 R C 2.524 178.653 176.300 -0.285 0.000 1.126 105 R CA 1.340 57.259 56.100 -0.301 0.000 0.963 105 R CB -0.349 29.848 30.300 -0.171 0.000 0.858 105 R HN 0.464 nan 8.270 nan 0.000 0.435 106 R N 0.477 120.841 120.500 -0.226 0.000 2.081 106 R HA -0.091 4.253 4.340 0.007 0.000 0.235 106 R C 2.384 178.562 176.300 -0.203 0.000 1.131 106 R CA 1.471 57.466 56.100 -0.175 0.000 0.960 106 R CB -0.419 29.806 30.300 -0.125 0.000 0.856 106 R HN 0.210 nan 8.270 nan 0.000 0.436 107 A N 1.200 123.865 122.820 -0.258 0.000 1.908 107 A HA -0.158 4.166 4.320 0.007 0.000 0.218 107 A C 2.368 179.725 177.584 -0.377 0.000 1.181 107 A CA 1.799 53.709 52.037 -0.212 0.000 0.627 107 A CB -0.715 18.234 19.000 -0.084 0.000 0.818 107 A HN 0.420 nan 8.150 nan 0.000 0.445 108 A N -0.826 121.484 122.820 -0.850 0.000 1.877 108 A HA -0.228 4.096 4.320 0.007 0.000 0.216 108 A C 2.232 179.650 177.584 -0.276 0.000 1.186 108 A CA 1.837 53.385 52.037 -0.815 0.000 0.620 108 A CB -0.648 17.843 19.000 -0.848 0.000 0.822 108 A HN 0.675 nan 8.150 nan 0.000 0.443 109 Q N -0.377 119.287 119.800 -0.227 0.000 2.061 109 Q HA -0.260 4.084 4.340 0.007 0.000 0.204 109 Q C 2.351 178.301 176.000 -0.083 0.000 0.984 109 Q CA 1.938 57.666 55.803 -0.125 0.000 0.846 109 Q CB -0.230 28.443 28.738 -0.108 0.000 0.902 109 Q HN 0.681 nan 8.270 nan 0.000 0.421 110 R N -0.383 120.070 120.500 -0.079 0.000 2.096 110 R HA -0.155 4.190 4.340 0.007 0.000 0.240 110 R C 2.181 178.475 176.300 -0.011 0.000 1.139 110 R CA 1.624 57.701 56.100 -0.038 0.000 0.952 110 R CB -0.018 30.266 30.300 -0.027 0.000 0.854 110 R HN 0.171 nan 8.270 nan 0.000 0.436 111 R N 0.468 120.983 120.500 0.026 0.000 2.153 111 R HA 0.005 4.349 4.340 0.007 0.000 0.218 111 R C 2.325 178.630 176.300 0.009 0.000 1.072 111 R CA 0.682 56.814 56.100 0.052 0.000 0.990 111 R CB -0.558 29.842 30.300 0.167 0.000 0.889 111 R HN 0.342 nan 8.270 nan 0.000 0.452 112 L N 0.745 121.963 121.223 -0.008 0.000 2.079 112 L HA -0.176 4.168 4.340 0.007 0.000 0.210 112 L C 2.650 179.492 176.870 -0.047 0.000 1.081 112 L CA 1.488 56.305 54.840 -0.039 0.000 0.752 112 L CB -0.384 41.644 42.059 -0.052 0.000 0.896 112 L HN 0.149 nan 8.230 nan 0.000 0.433 113 K N 0.191 120.567 120.400 -0.039 0.000 2.007 113 K HA -0.147 4.177 4.320 0.007 0.000 0.206 113 K C 2.193 178.773 176.600 -0.033 0.000 1.047 113 K CA 1.248 57.513 56.287 -0.036 0.000 0.937 113 K CB -0.106 32.375 32.500 -0.032 0.000 0.718 113 K HN 0.227 nan 8.250 nan 0.000 0.438 114 A N 1.212 124.016 122.820 -0.028 0.000 1.902 114 A HA -0.193 4.131 4.320 0.007 0.000 0.217 114 A C 1.840 179.402 177.584 -0.037 0.000 1.181 114 A CA 1.781 53.801 52.037 -0.028 0.000 0.623 114 A CB -0.412 18.575 19.000 -0.023 0.000 0.818 114 A HN 0.485 nan 8.150 nan 0.000 0.443 115 E N -0.706 119.468 120.200 -0.044 0.000 2.042 115 E HA 0.091 4.445 4.350 0.007 0.000 0.189 115 E C 1.599 178.165 176.600 -0.058 0.000 0.974 115 E CA 0.814 57.180 56.400 -0.057 0.000 0.806 115 E CB -0.117 29.539 29.700 -0.072 0.000 0.769 115 E HN 0.525 nan 8.360 nan 0.000 0.451 116 L N -0.430 120.752 121.223 -0.069 0.000 2.607 116 L HA 0.250 4.594 4.340 0.007 0.000 0.228 116 L C 1.169 177.997 176.870 -0.071 0.000 1.123 116 L CA 0.262 55.050 54.840 -0.088 0.000 0.890 116 L CB 0.482 42.457 42.059 -0.139 0.000 1.103 116 L HN 0.354 nan 8.230 nan 0.000 0.468 117 G N 1.105 109.875 108.800 -0.050 0.000 2.148 117 G HA2 -0.298 3.666 3.960 0.007 0.000 0.254 117 G HA3 -0.298 3.666 3.960 0.007 0.000 0.254 117 G C 0.279 175.156 174.900 -0.039 0.000 0.981 117 G CA -0.133 44.945 45.100 -0.036 0.000 0.670 117 G HN 0.300 nan 8.290 nan 0.000 0.528 118 I N 2.158 122.697 120.570 -0.051 0.000 2.505 118 I HA 0.190 4.364 4.170 0.007 0.000 0.287 118 I C -1.573 174.523 176.117 -0.035 0.000 1.104 118 I CA -1.826 59.446 61.300 -0.046 0.000 1.387 118 I CB 0.706 38.673 38.000 -0.056 0.000 1.404 118 I HN -0.095 nan 8.210 nan 0.000 0.528 119 P HA 0.009 nan 4.420 nan 0.000 0.266 119 P C 0.825 178.109 177.300 -0.026 0.000 1.195 119 P CA -0.014 63.072 63.100 -0.023 0.000 0.768 119 P CB 0.571 32.261 31.700 -0.017 0.000 0.838 120 L N 2.158 123.366 121.223 -0.026 0.000 2.043 120 L HA -0.250 4.094 4.340 0.007 0.000 0.212 120 L C 2.014 178.867 176.870 -0.027 0.000 1.075 120 L CA 1.886 56.708 54.840 -0.030 0.000 0.752 120 L CB -0.789 41.252 42.059 -0.029 0.000 0.891 120 L HN 0.488 nan 8.230 nan 0.000 0.432 121 E N -0.302 119.885 120.200 -0.021 0.000 2.333 121 E HA -0.203 4.151 4.350 0.007 0.000 0.198 121 E C 1.987 178.577 176.600 -0.016 0.000 1.007 121 E CA 0.698 57.087 56.400 -0.018 0.000 0.845 121 E CB 0.028 29.720 29.700 -0.014 0.000 0.766 121 E HN 0.523 nan 8.360 nan 0.000 0.507 122 E N -0.113 120.077 120.200 -0.017 0.000 2.216 122 E HA -0.034 4.320 4.350 0.007 0.000 0.192 122 E C 0.306 176.897 176.600 -0.015 0.000 0.988 122 E CA 0.448 56.840 56.400 -0.014 0.000 0.834 122 E CB 0.717 30.409 29.700 -0.013 0.000 0.772 122 E HN -0.046 nan 8.360 nan 0.000 0.479 123 V N 2.616 122.516 119.914 -0.024 0.000 2.464 123 V HA 0.196 4.321 4.120 0.007 0.000 0.255 123 V C -2.699 173.373 176.094 -0.038 0.000 0.946 123 V CA -2.183 60.100 62.300 -0.028 0.000 0.988 123 V CB 0.959 32.762 31.823 -0.034 0.000 1.210 123 V HN -0.036 nan 8.190 nan 0.000 0.523 124 P HA 0.249 nan 4.420 nan 0.000 0.272 124 P C -2.324 174.951 177.300 -0.042 0.000 1.223 124 P CA -1.319 61.760 63.100 -0.036 0.000 0.784 124 P CB 0.680 32.365 31.700 -0.025 0.000 0.923 125 P HA -0.209 nan 4.420 nan 0.000 0.217 125 P C 1.111 178.387 177.300 -0.039 0.000 1.151 125 P CA 1.727 64.788 63.100 -0.065 0.000 0.849 125 P CB -0.166 31.491 31.700 -0.073 0.000 0.787 126 E N -0.494 119.692 120.200 -0.024 0.000 2.209 126 E HA -0.203 4.151 4.350 0.007 0.000 0.196 126 E C 1.726 178.326 176.600 -0.001 0.000 0.993 126 E CA 1.054 57.449 56.400 -0.008 0.000 0.819 126 E CB -0.658 29.038 29.700 -0.006 0.000 0.745 126 E HN 0.344 nan 8.360 nan 0.000 0.477 127 E N 0.104 120.300 120.200 -0.006 0.000 2.479 127 E HA 0.122 4.477 4.350 0.007 0.000 0.193 127 E C -0.383 176.222 176.600 0.007 0.000 1.049 127 E CA -0.013 56.389 56.400 0.002 0.000 0.870 127 E CB 0.308 30.008 29.700 -0.000 0.000 0.944 127 E HN 0.169 nan 8.360 nan 0.000 0.492 128 I N 2.090 122.658 120.570 -0.002 0.000 2.312 128 I HA 0.246 4.420 4.170 0.007 0.000 0.290 128 I C -0.399 175.739 176.117 0.036 0.000 1.008 128 I CA -0.645 60.655 61.300 0.001 0.000 1.226 128 I CB 1.099 39.068 38.000 -0.052 0.000 1.371 128 I HN -0.056 nan 8.210 nan 0.000 0.468 129 N N 6.001 124.740 118.700 0.064 0.000 2.425 129 N HA 0.139 4.884 4.740 0.007 0.000 0.268 129 N C -0.970 174.634 175.510 0.157 0.000 0.991 129 N CA -0.516 52.589 53.050 0.092 0.000 0.931 129 N CB 1.839 40.357 38.487 0.052 0.000 1.130 129 N HN 0.432 nan 8.380 nan 0.000 0.493 130 Y N 3.042 123.376 120.300 0.057 0.000 2.404 130 Y HA 0.121 4.675 4.550 0.006 0.000 0.344 130 Y C 0.438 176.431 175.900 0.156 0.000 0.995 130 Y CA -0.432 57.715 58.100 0.077 0.000 1.201 130 Y CB 0.447 38.919 38.460 0.020 0.000 1.151 130 Y HN 0.506 nan 8.280 nan 0.000 0.517 131 L N 4.112 125.341 121.223 0.011 0.000 2.187 131 L HA 0.314 4.658 4.340 0.007 0.000 0.197 131 L C 0.721 177.435 176.870 -0.260 0.000 1.090 131 L CA 1.474 56.193 54.840 -0.201 0.000 0.781 131 L CB -0.110 41.721 42.059 -0.379 0.000 0.956 131 L HN 0.741 nan 8.230 nan 0.000 0.463 132 T N -1.737 112.764 114.554 -0.088 0.000 2.665 132 T HA 0.478 4.832 4.350 0.007 0.000 0.303 132 T C -1.477 173.384 174.700 0.268 0.000 1.334 132 T CA -0.782 61.356 62.100 0.064 0.000 1.011 132 T CB 1.021 69.927 68.868 0.063 0.000 1.573 132 T HN 0.128 nan 8.240 nan 0.000 0.492 133 R N 0.735 121.384 120.500 0.248 0.000 2.670 133 R HA 0.762 5.107 4.340 0.007 0.000 0.289 133 R C -1.045 175.466 176.300 0.352 0.000 0.965 133 R CA -0.699 55.509 56.100 0.179 0.000 0.899 133 R CB 1.726 31.991 30.300 -0.057 0.000 1.173 133 R HN 0.469 nan 8.270 nan 0.000 0.456 134 I N 1.530 122.348 120.570 0.413 0.000 2.499 134 I HA 0.229 4.403 4.170 0.007 0.000 0.288 134 I C -0.558 175.902 176.117 0.571 0.000 1.048 134 I CA -0.685 60.942 61.300 0.544 0.000 1.062 134 I CB 2.105 40.498 38.000 0.654 0.000 1.238 134 I HN 0.575 nan 8.210 nan 0.000 0.426 135 H N 7.126 126.435 119.070 0.397 0.000 2.552 135 H HA 0.505 5.065 4.556 0.006 0.000 0.311 135 H C -1.534 174.065 175.328 0.452 0.000 1.071 135 H CA -0.504 55.738 56.048 0.324 0.000 1.307 135 H CB 0.851 30.732 29.762 0.197 0.000 1.416 135 H HN 0.594 nan 8.280 nan 0.000 0.464 136 Y N 2.285 122.926 120.300 0.569 0.000 2.625 136 Y HA 0.481 5.036 4.550 0.008 0.000 0.338 136 Y C -1.860 174.331 175.900 0.485 0.000 1.123 136 Y CA -1.386 56.997 58.100 0.472 0.000 1.046 136 Y CB 1.414 40.154 38.460 0.467 0.000 1.299 136 Y HN 0.496 nan 8.280 nan 0.000 0.464 137 K N 1.829 122.388 120.400 0.264 0.000 2.375 137 K HA 0.918 5.242 4.320 0.007 0.000 0.249 137 K C -1.701 175.059 176.600 0.267 0.000 0.942 137 K CA -0.763 55.602 56.287 0.130 0.000 0.806 137 K CB 2.219 34.767 32.500 0.079 0.000 1.227 137 K HN 1.102 nan 8.250 nan 0.000 0.430 138 A N 2.437 125.413 122.820 0.259 0.000 2.609 138 A HA 0.487 4.811 4.320 0.007 0.000 0.291 138 A C -1.792 176.008 177.584 0.360 0.000 1.096 138 A CA -0.778 51.493 52.037 0.389 0.000 0.684 138 A CB 1.879 21.226 19.000 0.579 0.000 1.282 138 A HN 0.642 nan 8.150 nan 0.000 0.412 139 Q N 0.202 120.222 119.800 0.367 0.000 2.353 139 Q HA 0.480 4.824 4.340 0.007 0.000 0.268 139 Q C 0.389 176.558 176.000 0.282 0.000 1.045 139 Q CA -0.436 55.524 55.803 0.261 0.000 0.811 139 Q CB 2.114 30.950 28.738 0.163 0.000 1.305 139 Q HN 0.796 nan 8.270 nan 0.000 0.447 140 S N 1.850 117.548 115.700 -0.004 0.000 2.398 140 S HA -0.014 4.461 4.470 0.007 0.000 0.220 140 S C 0.140 174.718 174.600 -0.037 0.000 1.046 140 S CA 1.536 59.548 58.200 -0.312 0.000 0.953 140 S CB 0.354 63.015 63.200 -0.899 0.000 0.856 140 S HN 0.818 nan 8.310 nan 0.000 0.506 141 D N -2.144 118.271 120.400 0.026 0.000 3.236 141 D HA 0.381 5.026 4.640 0.007 0.000 0.325 141 D C 1.176 177.499 176.300 0.039 0.000 1.352 141 D CA 0.092 54.127 54.000 0.057 0.000 0.979 141 D CB -0.152 40.697 40.800 0.082 0.000 1.410 141 D HN 0.089 nan 8.370 nan 0.000 0.588 142 G N -0.682 108.130 108.800 0.019 0.000 2.509 142 G HA2 -0.009 3.956 3.960 0.007 0.000 0.218 142 G HA3 -0.009 3.956 3.960 0.007 0.000 0.218 142 G C 1.221 176.065 174.900 -0.093 0.000 1.124 142 G CA 0.772 45.858 45.100 -0.023 0.000 0.776 142 G HN 0.424 nan 8.290 nan 0.000 0.547 143 I N -2.479 117.998 120.570 -0.154 0.000 3.565 143 I HA 0.275 4.449 4.170 0.007 0.000 0.287 143 I C 0.402 176.207 176.117 -0.520 0.000 1.193 143 I CA -0.265 60.768 61.300 -0.444 0.000 1.402 143 I CB 0.350 37.922 38.000 -0.713 0.000 1.284 143 I HN 0.039 nan 8.210 nan 0.000 0.454 144 W N 0.881 122.155 121.300 -0.045 0.000 2.627 144 W HA 0.655 5.319 4.660 0.007 0.000 0.339 144 W C 0.318 176.805 176.519 -0.054 0.000 1.058 144 W CA -0.472 56.845 57.345 -0.047 0.000 1.223 144 W CB 1.329 30.728 29.460 -0.101 0.000 1.389 144 W HN -0.101 nan 8.180 nan 0.000 0.541 145 G N 0.365 109.336 108.800 0.286 0.000 2.706 145 G HA2 0.577 4.541 3.960 0.007 0.000 0.307 145 G HA3 0.577 4.541 3.960 0.007 0.000 0.307 145 G C -1.658 173.472 174.900 0.384 0.000 1.307 145 G CA -0.692 44.556 45.100 0.247 0.000 0.790 145 G HN 0.234 nan 8.290 nan 0.000 0.503 146 E N -0.175 120.252 120.200 0.377 0.000 2.317 146 E HA 0.478 4.832 4.350 0.007 0.000 0.270 146 E C -1.633 175.040 176.600 0.120 0.000 0.885 146 E CA -0.603 56.003 56.400 0.344 0.000 0.760 146 E CB 2.242 32.190 29.700 0.414 0.000 1.227 146 E HN 0.615 nan 8.360 nan 0.000 0.434 147 H N 1.701 120.669 119.070 -0.170 0.000 3.287 147 H HA 0.284 4.844 4.556 0.006 0.000 0.329 147 H C -1.199 173.794 175.328 -0.559 0.000 1.130 147 H CA -0.101 55.768 56.048 -0.298 0.000 1.593 147 H CB 0.902 30.599 29.762 -0.109 0.000 1.916 147 H HN 0.437 nan 8.280 nan 0.000 0.503 148 E N 4.677 124.483 120.200 -0.656 0.000 2.383 148 E HA 0.352 4.706 4.350 0.007 0.000 0.275 148 E C -0.765 175.633 176.600 -0.337 0.000 0.918 148 E CA -0.967 55.070 56.400 -0.604 0.000 0.764 148 E CB 3.197 32.669 29.700 -0.380 0.000 1.252 148 E HN 0.403 nan 8.360 nan 0.000 0.449 149 I N 1.831 122.250 120.570 -0.251 0.000 2.312 149 I HA 0.201 4.375 4.170 0.007 0.000 0.290 149 I C -0.612 175.582 176.117 0.129 0.000 1.008 149 I CA -0.417 60.863 61.300 -0.033 0.000 1.226 149 I CB 0.859 38.816 38.000 -0.073 0.000 1.371 149 I HN 0.317 nan 8.210 nan 0.000 0.468 150 D N 6.436 126.976 120.400 0.233 0.000 2.349 150 D HA 0.239 4.884 4.640 0.007 0.000 0.232 150 D C -0.930 175.567 176.300 0.327 0.000 1.071 150 D CA -0.312 53.836 54.000 0.246 0.000 0.832 150 D CB 0.847 41.724 40.800 0.129 0.000 1.086 150 D HN 0.229 nan 8.370 nan 0.000 0.504 151 Y N 3.365 123.766 120.300 0.169 0.000 2.436 151 Y HA 0.152 4.706 4.550 0.006 0.000 0.336 151 Y C 0.769 176.842 175.900 0.288 0.000 1.049 151 Y CA -0.736 57.476 58.100 0.186 0.000 1.294 151 Y CB 0.762 39.204 38.460 -0.031 0.000 1.179 151 Y HN 0.205 nan 8.280 nan 0.000 0.520 152 I N 6.251 127.092 120.570 0.451 0.000 2.396 152 I HA 0.117 4.291 4.170 0.007 0.000 0.289 152 I C -0.252 176.061 176.117 0.325 0.000 1.056 152 I CA -0.198 61.340 61.300 0.396 0.000 1.365 152 I CB 0.040 38.130 38.000 0.150 0.000 1.407 152 I HN 0.504 nan 8.210 nan 0.000 0.509 153 L N 7.223 128.652 121.223 0.344 0.000 2.356 153 L HA 0.530 4.874 4.340 0.007 0.000 0.277 153 L C -0.693 176.316 176.870 0.231 0.000 0.996 153 L CA -0.773 54.210 54.840 0.238 0.000 0.822 153 L CB 2.113 44.272 42.059 0.165 0.000 1.256 153 L HN 0.296 nan 8.230 nan 0.000 0.413 154 L N 3.770 125.078 121.223 0.141 0.000 2.346 154 L HA 0.717 5.061 4.340 0.007 0.000 0.276 154 L C -0.542 176.410 176.870 0.138 0.000 1.006 154 L CA -0.389 54.549 54.840 0.163 0.000 0.817 154 L CB 2.214 44.312 42.059 0.066 0.000 1.272 154 L HN 0.233 nan 8.230 nan 0.000 0.421 155 V N 3.334 123.361 119.914 0.187 0.000 2.760 155 V HA 0.594 4.718 4.120 0.007 0.000 0.309 155 V C -0.650 175.569 176.094 0.210 0.000 1.077 155 V CA -0.817 61.565 62.300 0.138 0.000 0.910 155 V CB 2.256 34.129 31.823 0.083 0.000 1.008 155 V HN 0.691 nan 8.190 nan 0.000 0.424 156 R N 4.129 124.717 120.500 0.148 0.000 2.435 156 R HA 0.847 5.191 4.340 0.007 0.000 0.308 156 R C -1.203 175.157 176.300 0.100 0.000 0.975 156 R CA -0.486 55.711 56.100 0.163 0.000 0.867 156 R CB 1.416 31.785 30.300 0.115 0.000 1.171 156 R HN 0.747 nan 8.270 nan 0.000 0.470 157 M N 3.180 122.841 119.600 0.102 0.000 2.569 157 M HA 0.337 4.822 4.480 0.007 0.000 0.287 157 M C -2.118 174.217 176.300 0.058 0.000 1.130 157 M CA -0.514 54.823 55.300 0.062 0.000 0.885 157 M CB 2.039 34.666 32.600 0.046 0.000 1.759 157 M HN 0.462 nan 8.290 nan 0.000 0.515 158 N N 1.783 120.502 118.700 0.031 0.000 2.444 158 N HA 0.661 5.405 4.740 0.007 0.000 0.271 158 N C -1.109 174.414 175.510 0.021 0.000 1.069 158 N CA -0.185 52.874 53.050 0.016 0.000 0.965 158 N CB 1.064 39.547 38.487 -0.007 0.000 1.092 158 N HN 0.580 nan 8.380 nan 0.000 0.476 159 V N -0.713 119.220 119.914 0.032 0.000 3.074 159 V HA 0.676 4.800 4.120 0.007 0.000 0.314 159 V C 0.061 176.160 176.094 0.009 0.000 1.117 159 V CA -0.845 61.463 62.300 0.014 0.000 1.014 159 V CB 1.832 33.656 31.823 0.002 0.000 1.057 159 V HN 0.472 nan 8.190 nan 0.000 0.438 160 T N 4.126 118.675 114.554 -0.008 0.000 2.753 160 T HA 0.603 4.957 4.350 0.007 0.000 0.297 160 T C -0.254 174.425 174.700 -0.035 0.000 0.981 160 T CA -0.091 62.004 62.100 -0.007 0.000 0.956 160 T CB 0.270 69.137 68.868 -0.001 0.000 0.936 160 T HN 0.571 nan 8.240 nan 0.000 0.463 161 L N 4.323 125.511 121.223 -0.058 0.000 2.275 161 L HA 0.480 4.824 4.340 0.007 0.000 0.288 161 L C 0.254 177.113 176.870 -0.019 0.000 1.046 161 L CA -0.534 54.228 54.840 -0.130 0.000 0.805 161 L CB 0.631 42.435 42.059 -0.425 0.000 1.193 161 L HN 0.655 nan 8.230 nan 0.000 0.426 162 N N 3.383 122.078 118.700 -0.010 0.000 2.722 162 N HA 0.259 5.003 4.740 0.007 0.000 0.242 162 N C -2.685 172.838 175.510 0.023 0.000 1.398 162 N CA -0.951 52.120 53.050 0.035 0.000 0.755 162 N CB 1.386 39.886 38.487 0.022 0.000 1.268 162 N HN 0.309 nan 8.380 nan 0.000 0.522 163 P HA 0.001 nan 4.420 nan 0.000 0.269 163 P C -0.533 176.771 177.300 0.007 0.000 1.215 163 P CA -0.079 63.033 63.100 0.020 0.000 0.780 163 P CB 0.613 32.351 31.700 0.062 0.000 0.898 164 D N 2.912 123.303 120.400 -0.015 0.000 2.338 164 D HA 0.058 4.703 4.640 0.007 0.000 0.255 164 D C -1.418 174.865 176.300 -0.028 0.000 1.237 164 D CA -2.215 51.772 54.000 -0.021 0.000 0.883 164 D CB 0.459 41.241 40.800 -0.030 0.000 1.087 164 D HN 0.145 nan 8.370 nan 0.000 0.485 165 P HA -0.117 nan 4.420 nan 0.000 0.225 165 P C 0.622 177.895 177.300 -0.045 0.000 1.148 165 P CA 0.880 63.960 63.100 -0.034 0.000 0.779 165 P CB 0.200 31.883 31.700 -0.028 0.000 0.780 166 N N -0.426 118.248 118.700 -0.044 0.000 2.289 166 N HA -0.121 4.623 4.740 0.007 0.000 0.184 166 N C 1.569 177.039 175.510 -0.066 0.000 1.016 166 N CA 0.630 53.649 53.050 -0.052 0.000 0.872 166 N CB 0.010 38.468 38.487 -0.048 0.000 0.973 166 N HN 0.194 nan 8.380 nan 0.000 0.433 167 E N 0.021 120.182 120.200 -0.066 0.000 2.244 167 E HA 0.217 4.571 4.350 0.007 0.000 0.196 167 E C 0.301 176.847 176.600 -0.090 0.000 0.939 167 E CA 0.436 56.788 56.400 -0.079 0.000 0.884 167 E CB 1.079 30.734 29.700 -0.074 0.000 0.850 167 E HN 0.236 nan 8.360 nan 0.000 0.481 168 I N 1.349 121.872 120.570 -0.079 0.000 2.478 168 I HA 0.172 4.346 4.170 0.007 0.000 0.287 168 I C 0.994 177.059 176.117 -0.086 0.000 1.042 168 I CA -0.318 60.928 61.300 -0.090 0.000 1.067 168 I CB 2.597 40.560 38.000 -0.062 0.000 1.233 168 I HN -0.150 nan 8.210 nan 0.000 0.431 169 K N 3.637 123.959 120.400 -0.130 0.000 2.137 169 K HA 0.054 4.378 4.320 0.007 0.000 0.202 169 K C 0.486 177.007 176.600 -0.132 0.000 1.052 169 K CA 0.924 57.135 56.287 -0.127 0.000 0.961 169 K CB 0.401 32.807 32.500 -0.158 0.000 0.741 169 K HN 0.753 nan 8.250 nan 0.000 0.452 170 S N -1.731 113.869 115.700 -0.167 0.000 2.611 170 S HA 0.383 4.858 4.470 0.007 0.000 0.268 170 S C -1.344 173.192 174.600 -0.107 0.000 1.156 170 S CA -1.092 57.002 58.200 -0.176 0.000 0.817 170 S CB 0.829 63.938 63.200 -0.151 0.000 1.122 170 S HN 0.239 nan 8.310 nan 0.000 0.466 171 Y N -1.954 118.304 120.300 -0.070 0.000 2.638 171 Y HA 0.904 5.459 4.550 0.007 0.000 0.339 171 Y C -0.678 175.211 175.900 -0.018 0.000 1.084 171 Y CA -1.508 56.537 58.100 -0.091 0.000 1.068 171 Y CB 1.051 39.404 38.460 -0.179 0.000 1.294 171 Y HN 1.067 nan 8.280 nan 0.000 0.480 172 C N 2.086 121.501 119.300 0.192 0.000 2.752 172 C HA 0.558 5.022 4.460 0.007 0.000 0.360 172 C C -1.705 173.321 174.990 0.061 0.000 1.081 172 C CA -0.739 58.370 59.018 0.152 0.000 1.272 172 C CB -0.298 27.535 27.740 0.155 0.000 1.754 172 C HN 0.769 nan 8.230 nan 0.000 0.483 173 Y N 4.612 125.030 120.300 0.197 0.000 2.336 173 Y HA 0.492 5.046 4.550 0.007 0.000 0.335 173 Y C 0.712 176.715 175.900 0.171 0.000 1.046 173 Y CA 0.014 58.205 58.100 0.152 0.000 1.198 173 Y CB 1.123 39.671 38.460 0.146 0.000 1.182 173 Y HN 0.598 nan 8.280 nan 0.000 0.502 174 V N 0.790 120.919 119.914 0.359 0.000 2.604 174 V HA 0.716 4.840 4.120 0.007 0.000 0.305 174 V C -0.010 176.400 176.094 0.528 0.000 1.043 174 V CA -1.129 61.391 62.300 0.366 0.000 0.888 174 V CB 1.199 33.221 31.823 0.331 0.000 0.995 174 V HN 0.754 nan 8.190 nan 0.000 0.429 175 S N 3.440 119.372 115.700 0.387 0.000 2.617 175 S HA 0.333 4.807 4.470 0.007 0.000 0.259 175 S C 0.920 175.610 174.600 0.149 0.000 1.301 175 S CA -0.017 58.380 58.200 0.327 0.000 0.984 175 S CB 0.655 63.945 63.200 0.150 0.000 0.954 175 S HN 0.824 nan 8.310 nan 0.000 0.572 176 K N 0.580 120.751 120.400 -0.381 0.000 2.044 176 K HA -0.138 4.187 4.320 0.007 0.000 0.210 176 K C 2.206 178.753 176.600 -0.089 0.000 1.049 176 K CA 1.758 57.706 56.287 -0.564 0.000 0.927 176 K CB -0.227 31.871 32.500 -0.671 0.000 0.713 176 K HN 0.568 nan 8.250 nan 0.000 0.443 177 E N 1.010 121.159 120.200 -0.085 0.000 2.077 177 E HA -0.188 4.166 4.350 0.007 0.000 0.193 177 E C 1.967 178.584 176.600 0.029 0.000 0.989 177 E CA 1.221 57.596 56.400 -0.042 0.000 0.800 177 E CB -0.065 29.607 29.700 -0.046 0.000 0.746 177 E HN 0.400 nan 8.360 nan 0.000 0.452 178 E N 0.521 120.766 120.200 0.076 0.000 2.110 178 E HA -0.181 4.174 4.350 0.007 0.000 0.193 178 E C 2.083 178.770 176.600 0.144 0.000 0.988 178 E CA 0.561 57.024 56.400 0.106 0.000 0.804 178 E CB -0.091 29.690 29.700 0.136 0.000 0.745 178 E HN 0.032 nan 8.360 nan 0.000 0.458 179 L N 1.632 122.998 121.223 0.239 0.000 2.056 179 L HA -0.165 4.179 4.340 0.007 0.000 0.207 179 L C 1.816 178.831 176.870 0.242 0.000 1.078 179 L CA 1.847 56.878 54.840 0.318 0.000 0.749 179 L CB -0.203 42.179 42.059 0.539 0.000 0.901 179 L HN -0.112 nan 8.230 nan 0.000 0.433 180 K N -0.562 119.951 120.400 0.188 0.000 2.063 180 K HA -0.176 4.148 4.320 0.007 0.000 0.208 180 K C 1.947 178.567 176.600 0.033 0.000 1.048 180 K CA 1.614 57.941 56.287 0.065 0.000 0.928 180 K CB -0.141 32.316 32.500 -0.072 0.000 0.713 180 K HN 0.396 nan 8.250 nan 0.000 0.442 181 E N 0.850 121.070 120.200 0.033 0.000 2.106 181 E HA -0.168 4.186 4.350 0.007 0.000 0.192 181 E C 2.104 178.711 176.600 0.012 0.000 0.984 181 E CA 0.679 57.087 56.400 0.013 0.000 0.806 181 E CB -0.163 29.543 29.700 0.010 0.000 0.750 181 E HN 0.290 nan 8.360 nan 0.000 0.458 182 L N 0.726 121.965 121.223 0.028 0.000 2.056 182 L HA -0.131 4.213 4.340 0.007 0.000 0.207 182 L C 2.337 179.216 176.870 0.014 0.000 1.078 182 L CA 0.892 55.727 54.840 -0.008 0.000 0.749 182 L CB -0.130 41.921 42.059 -0.013 0.000 0.901 182 L HN 0.066 nan 8.230 nan 0.000 0.433 183 L N -0.427 120.830 121.223 0.057 0.000 2.131 183 L HA -0.212 4.132 4.340 0.007 0.000 0.210 183 L C 2.579 179.460 176.870 0.018 0.000 1.092 183 L CA 1.195 56.063 54.840 0.047 0.000 0.759 183 L CB -0.529 41.558 42.059 0.047 0.000 0.903 183 L HN 0.232 nan 8.230 nan 0.000 0.435 184 K N 0.227 120.632 120.400 0.008 0.000 2.097 184 K HA -0.165 4.159 4.320 0.007 0.000 0.206 184 K C 2.126 178.726 176.600 0.001 0.000 1.049 184 K CA 1.197 57.483 56.287 -0.002 0.000 0.933 184 K CB -0.047 32.448 32.500 -0.009 0.000 0.717 184 K HN 0.266 nan 8.250 nan 0.000 0.442 185 K N 0.436 120.834 120.400 -0.003 0.000 2.097 185 K HA -0.071 4.253 4.320 0.007 0.000 0.205 185 K C 2.194 178.800 176.600 0.009 0.000 1.050 185 K CA 1.044 57.328 56.287 -0.005 0.000 0.938 185 K CB -0.061 32.422 32.500 -0.028 0.000 0.718 185 K HN 0.108 nan 8.250 nan 0.000 0.442 186 A N 1.555 124.385 122.820 0.017 0.000 1.877 186 A HA -0.111 4.213 4.320 0.007 0.000 0.216 186 A C 2.372 179.980 177.584 0.040 0.000 1.186 186 A CA 1.814 53.878 52.037 0.044 0.000 0.620 186 A CB -0.671 18.370 19.000 0.067 0.000 0.822 186 A HN 0.320 nan 8.150 nan 0.000 0.443 187 A N 0.255 123.090 122.820 0.026 0.000 1.972 187 A HA -0.090 4.235 4.320 0.007 0.000 0.219 187 A C 2.398 179.993 177.584 0.019 0.000 1.169 187 A CA 2.280 54.328 52.037 0.019 0.000 0.635 187 A CB -0.819 18.185 19.000 0.006 0.000 0.810 187 A HN 1.039 nan 8.150 nan 0.000 0.446 188 S N -2.264 113.447 115.700 0.017 0.000 2.562 188 S HA 0.371 4.845 4.470 0.007 0.000 0.221 188 S C 1.412 176.027 174.600 0.025 0.000 0.975 188 S CA 1.082 59.292 58.200 0.017 0.000 0.918 188 S CB -0.167 63.039 63.200 0.011 0.000 0.772 188 S HN 1.930 nan 8.310 nan 0.000 0.531 189 G N 1.107 109.927 108.800 0.034 0.000 2.157 189 G HA2 -0.262 3.702 3.960 0.007 0.000 0.248 189 G HA3 -0.262 3.702 3.960 0.007 0.000 0.248 189 G C 0.492 175.419 174.900 0.045 0.000 0.979 189 G CA 0.349 45.476 45.100 0.044 0.000 0.650 189 G HN 0.553 nan 8.290 nan 0.000 0.529 190 E N -0.404 119.818 120.200 0.036 0.000 2.106 190 E HA 0.149 4.503 4.350 0.007 0.000 0.192 190 E C 1.583 178.214 176.600 0.052 0.000 0.984 190 E CA 1.288 57.709 56.400 0.035 0.000 0.806 190 E CB 0.068 29.779 29.700 0.018 0.000 0.750 190 E HN 0.926 nan 8.360 nan 0.000 0.458 191 I N -3.088 117.518 120.570 0.059 0.000 3.264 191 I HA 0.455 4.630 4.170 0.007 0.000 0.315 191 I C -1.144 175.055 176.117 0.137 0.000 1.154 191 I CA -1.315 60.049 61.300 0.106 0.000 0.962 191 I CB 2.129 40.160 38.000 0.052 0.000 1.265 191 I HN -0.385 nan 8.210 nan 0.000 0.463 192 K N 2.950 123.480 120.400 0.218 0.000 2.270 192 K HA 0.707 5.032 4.320 0.007 0.000 0.255 192 K C -1.063 175.701 176.600 0.272 0.000 0.936 192 K CA -0.652 55.760 56.287 0.208 0.000 0.809 192 K CB 2.609 35.220 32.500 0.184 0.000 1.131 192 K HN 0.684 nan 8.250 nan 0.000 0.427 193 I N -1.527 119.176 120.570 0.222 0.000 2.740 193 I HA 0.437 4.611 4.170 0.007 0.000 0.303 193 I C 0.254 176.469 176.117 0.163 0.000 1.044 193 I CA -0.908 60.543 61.300 0.252 0.000 1.064 193 I CB 2.003 40.198 38.000 0.326 0.000 1.249 193 I HN 0.546 nan 8.210 nan 0.000 0.433 194 T N 1.123 115.740 114.554 0.105 0.000 2.900 194 T HA 0.271 4.625 4.350 0.007 0.000 0.307 194 T C -1.828 172.850 174.700 -0.038 0.000 1.065 194 T CA -1.030 60.992 62.100 -0.131 0.000 1.105 194 T CB 0.696 69.394 68.868 -0.282 0.000 0.979 194 T HN 0.531 nan 8.240 nan 0.000 0.544 195 P HA -0.108 nan 4.420 nan 0.000 0.216 195 P C 1.506 178.837 177.300 0.051 0.000 1.150 195 P CA 0.909 64.030 63.100 0.034 0.000 0.843 195 P CB -0.151 31.627 31.700 0.130 0.000 0.787 196 W N -0.170 121.050 121.300 -0.132 0.000 2.317 196 W HA -0.255 4.409 4.660 0.006 0.000 0.318 196 W C 1.800 178.282 176.519 -0.062 0.000 1.227 196 W CA 1.128 58.347 57.345 -0.210 0.000 1.269 196 W CB -1.276 28.007 29.460 -0.295 0.000 1.155 196 W HN -0.085 nan 8.180 nan 0.000 0.484 197 F N 2.091 121.956 119.950 -0.141 0.000 2.186 197 F HA -0.131 4.400 4.527 0.007 0.000 0.299 197 F C 2.686 178.362 175.800 -0.207 0.000 1.090 197 F CA 2.533 60.418 58.000 -0.192 0.000 1.307 197 F CB -0.837 38.171 39.000 0.015 0.000 1.019 197 F HN -0.156 nan 8.300 nan 0.000 0.489 198 K N 0.025 120.321 120.400 -0.174 0.000 2.009 198 K HA -0.232 4.093 4.320 0.007 0.000 0.210 198 K C 2.140 178.551 176.600 -0.316 0.000 1.049 198 K CA 2.028 58.180 56.287 -0.225 0.000 0.929 198 K CB -0.593 31.862 32.500 -0.075 0.000 0.714 198 K HN 0.317 nan 8.250 nan 0.000 0.440 199 I N 0.956 121.341 120.570 -0.309 0.000 2.353 199 I HA -0.160 4.014 4.170 0.007 0.000 0.248 199 I C 1.952 177.771 176.117 -0.497 0.000 1.119 199 I CA 0.745 61.845 61.300 -0.333 0.000 1.417 199 I CB -0.198 37.668 38.000 -0.225 0.000 1.078 199 I HN 0.245 nan 8.210 nan 0.000 0.421 200 I N 0.678 120.827 120.570 -0.702 0.000 2.315 200 I HA -0.183 3.992 4.170 0.007 0.000 0.248 200 I C 2.414 178.153 176.117 -0.630 0.000 1.117 200 I CA 1.641 62.498 61.300 -0.739 0.000 1.404 200 I CB -0.677 36.776 38.000 -0.912 0.000 1.071 200 I HN 0.240 nan 8.210 nan 0.000 0.419 201 A N 0.124 122.555 122.820 -0.648 0.000 1.972 201 A HA -0.050 4.274 4.320 0.007 0.000 0.219 201 A C 2.405 179.826 177.584 -0.273 0.000 1.169 201 A CA 1.611 53.316 52.037 -0.553 0.000 0.635 201 A CB -1.060 17.544 19.000 -0.659 0.000 0.810 201 A HN 0.479 nan 8.150 nan 0.000 0.446 202 A N -1.546 121.093 122.820 -0.301 0.000 2.119 202 A HA 0.159 4.483 4.320 0.007 0.000 0.216 202 A C 2.030 179.436 177.584 -0.298 0.000 1.152 202 A CA 1.879 53.783 52.037 -0.221 0.000 0.708 202 A CB -0.362 18.514 19.000 -0.208 0.000 0.805 202 A HN 0.439 nan 8.150 nan 0.000 0.460 203 T N -2.158 112.114 114.554 -0.469 0.000 3.286 203 T HA 0.255 4.610 4.350 0.007 0.000 0.237 203 T C 1.028 175.215 174.700 -0.855 0.000 0.969 203 T CA 0.794 62.460 62.100 -0.724 0.000 1.298 203 T CB -0.157 68.133 68.868 -0.963 0.000 1.053 203 T HN 0.272 nan 8.240 nan 0.000 0.402 204 F N 0.300 119.836 119.950 -0.689 0.000 2.680 204 F HA 0.452 4.983 4.527 0.006 0.000 0.290 204 F C 1.616 176.526 175.800 -1.483 0.000 1.114 204 F CA -0.894 56.413 58.000 -1.155 0.000 1.333 204 F CB -0.632 37.446 39.000 -1.537 0.000 1.091 204 F HN -0.003 nan 8.300 nan 0.000 0.606 205 L N 0.005 120.636 121.223 -0.986 0.000 2.013 205 L HA -0.212 4.132 4.340 0.007 0.000 0.212 205 L C 1.944 178.578 176.870 -0.393 0.000 1.073 205 L CA 2.188 56.561 54.840 -0.778 0.000 0.753 205 L CB -1.025 40.655 42.059 -0.632 0.000 0.890 205 L HN 0.058 nan 8.230 nan 0.000 0.432 206 F N -0.208 119.665 119.950 -0.127 0.000 2.325 206 F HA -0.085 4.447 4.527 0.007 0.000 0.299 206 F C 2.297 178.085 175.800 -0.020 0.000 1.090 206 F CA 1.033 59.053 58.000 0.033 0.000 1.392 206 F CB -0.564 38.411 39.000 -0.042 0.000 1.053 206 F HN 0.063 nan 8.300 nan 0.000 0.521 207 K N -0.571 119.799 120.400 -0.051 0.000 2.026 207 K HA -0.189 4.135 4.320 0.007 0.000 0.208 207 K C 2.004 178.526 176.600 -0.130 0.000 1.048 207 K CA 1.607 57.832 56.287 -0.104 0.000 0.929 207 K CB -0.497 31.856 32.500 -0.246 0.000 0.713 207 K HN 0.232 nan 8.250 nan 0.000 0.439 208 W N 0.473 121.540 121.300 -0.389 0.000 2.335 208 W HA -0.216 4.448 4.660 0.006 0.000 0.311 208 W C 2.000 178.488 176.519 -0.052 0.000 1.213 208 W CA 0.081 57.205 57.345 -0.369 0.000 1.274 208 W CB -1.359 27.875 29.460 -0.378 0.000 1.148 208 W HN 0.296 nan 8.180 nan 0.000 0.498 209 W N 1.845 123.189 121.300 0.073 0.000 2.363 209 W HA -0.155 4.510 4.660 0.007 0.000 0.296 209 W C 1.286 177.826 176.519 0.036 0.000 1.212 209 W CA 1.732 59.088 57.345 0.017 0.000 1.260 209 W CB -0.806 28.735 29.460 0.135 0.000 1.131 209 W HN -0.109 nan 8.180 nan 0.000 0.530 210 D N -0.846 119.740 120.400 0.310 0.000 2.348 210 D HA -0.096 4.548 4.640 0.007 0.000 0.216 210 D C 0.751 177.176 176.300 0.208 0.000 0.970 210 D CA 0.994 55.109 54.000 0.191 0.000 0.889 210 D CB -0.275 40.615 40.800 0.150 0.000 0.912 210 D HN 0.195 nan 8.370 nan 0.000 0.524 211 N N 0.030 118.883 118.700 0.253 0.000 2.451 211 N HA 0.132 4.876 4.740 0.007 0.000 0.271 211 N C 1.248 176.891 175.510 0.223 0.000 1.410 211 N CA -0.016 53.215 53.050 0.302 0.000 0.884 211 N CB 1.031 39.816 38.487 0.495 0.000 1.332 211 N HN 0.122 nan 8.380 nan 0.000 0.498 212 L N 0.151 121.438 121.223 0.107 0.000 2.127 212 L HA -0.136 4.208 4.340 0.007 0.000 0.211 212 L C 1.201 178.048 176.870 -0.037 0.000 1.089 212 L CA 1.432 56.257 54.840 -0.026 0.000 0.757 212 L CB -0.273 41.698 42.059 -0.147 0.000 0.899 212 L HN 0.188 nan 8.230 nan 0.000 0.434 213 N N -1.644 117.032 118.700 -0.040 0.000 2.412 213 N HA -0.035 4.709 4.740 0.007 0.000 0.184 213 N C -0.221 174.981 175.510 -0.513 0.000 1.101 213 N CA 0.182 53.084 53.050 -0.247 0.000 0.881 213 N CB 0.239 38.548 38.487 -0.296 0.000 0.969 213 N HN 0.389 nan 8.380 nan 0.000 0.459 214 H N -0.377 118.724 119.070 0.051 0.000 2.511 214 H HA 0.251 4.811 4.556 0.007 0.000 0.228 214 H C 0.218 175.595 175.328 0.081 0.000 1.424 214 H CA -0.213 55.859 56.048 0.039 0.000 1.321 214 H CB 0.333 30.110 29.762 0.026 0.000 1.720 214 H HN 0.010 nan 8.280 nan 0.000 0.512 215 L N -0.233 121.066 121.223 0.127 0.000 2.477 215 L HA 0.030 4.374 4.340 0.007 0.000 0.220 215 L C 1.406 178.317 176.870 0.068 0.000 1.106 215 L CA 0.135 55.084 54.840 0.182 0.000 0.851 215 L CB 0.097 42.192 42.059 0.060 0.000 0.994 215 L HN 0.428 nan 8.230 nan 0.000 0.462 216 N N 1.041 119.737 118.700 -0.008 0.000 2.192 216 N HA -0.256 4.488 4.740 0.007 0.000 0.188 216 N C 1.826 177.265 175.510 -0.117 0.000 1.013 216 N CA 1.473 54.484 53.050 -0.065 0.000 0.863 216 N CB -0.228 38.225 38.487 -0.056 0.000 0.990 216 N HN 0.555 nan 8.380 nan 0.000 0.430 217 Q N -0.955 118.732 119.800 -0.188 0.000 2.291 217 Q HA -0.073 4.271 4.340 0.007 0.000 0.206 217 Q C 0.644 176.388 176.000 -0.426 0.000 0.976 217 Q CA 1.118 56.711 55.803 -0.349 0.000 0.875 217 Q CB -0.316 28.116 28.738 -0.510 0.000 0.927 217 Q HN 0.320 nan 8.270 nan 0.000 0.450 218 F N 0.655 120.576 119.950 -0.047 0.000 2.695 218 F HA 0.248 4.779 4.527 0.006 0.000 0.303 218 F C 0.399 176.100 175.800 -0.166 0.000 1.091 218 F CA -0.650 57.302 58.000 -0.079 0.000 1.300 218 F CB 0.678 39.646 39.000 -0.053 0.000 1.071 218 F HN -0.196 nan 8.300 nan 0.000 0.578 219 V N 1.885 121.764 119.914 -0.059 0.000 2.479 219 V HA 0.084 4.208 4.120 0.007 0.000 0.281 219 V C -0.360 175.620 176.094 -0.190 0.000 1.031 219 V CA 0.253 62.437 62.300 -0.193 0.000 1.038 219 V CB 0.630 32.281 31.823 -0.287 0.000 0.981 219 V HN 0.080 nan 8.190 nan 0.000 0.478 220 D N 3.050 123.367 120.400 -0.138 0.000 2.375 220 D HA 0.267 4.912 4.640 0.007 0.000 0.241 220 D C 0.218 176.563 176.300 0.075 0.000 1.361 220 D CA -0.446 53.541 54.000 -0.022 0.000 0.995 220 D CB 0.900 41.800 40.800 0.166 0.000 1.312 220 D HN 0.689 nan 8.370 nan 0.000 0.576 221 H N 1.276 120.287 119.070 -0.098 0.000 2.529 221 H HA 0.158 4.718 4.556 0.007 0.000 0.277 221 H C 0.352 175.701 175.328 0.036 0.000 1.004 221 H CA 0.095 56.111 56.048 -0.053 0.000 1.167 221 H CB 1.383 31.118 29.762 -0.044 0.000 1.445 221 H HN 0.264 nan 8.280 nan 0.000 0.554 222 E N 0.908 121.180 120.200 0.121 0.000 2.192 222 E HA 0.072 4.426 4.350 0.007 0.000 0.196 222 E C 0.488 177.106 176.600 0.031 0.000 0.922 222 E CA 0.149 56.591 56.400 0.070 0.000 0.924 222 E CB 0.549 30.271 29.700 0.037 0.000 0.911 222 E HN 0.045 nan 8.360 nan 0.000 0.478 223 K N 1.450 121.842 120.400 -0.014 0.000 2.322 223 K HA 0.245 4.569 4.320 0.007 0.000 0.283 223 K C -0.727 175.805 176.600 -0.113 0.000 1.042 223 K CA -0.045 56.158 56.287 -0.140 0.000 0.958 223 K CB 0.360 32.653 32.500 -0.345 0.000 0.984 223 K HN 0.004 nan 8.250 nan 0.000 0.473 224 I N 5.694 126.213 120.570 -0.086 0.000 2.307 224 I HA 0.154 4.328 4.170 0.007 0.000 0.289 224 I C -0.565 175.578 176.117 0.043 0.000 1.021 224 I CA -0.819 60.515 61.300 0.057 0.000 1.224 224 I CB 0.526 38.593 38.000 0.111 0.000 1.376 224 I HN 0.546 nan 8.210 nan 0.000 0.470 225 Y N 5.604 126.022 120.300 0.196 0.000 2.314 225 Y HA 0.405 4.960 4.550 0.009 0.000 0.334 225 Y C 0.597 176.653 175.900 0.261 0.000 1.266 225 Y CA -0.212 58.029 58.100 0.236 0.000 1.391 225 Y CB 0.691 39.335 38.460 0.306 0.000 1.306 225 Y HN 0.413 nan 8.280 nan 0.000 0.558 226 R N 3.450 124.160 120.500 0.349 0.000 2.599 226 R HA 0.696 5.040 4.340 0.007 0.000 0.295 226 R C -0.749 175.689 176.300 0.229 0.000 0.963 226 R CA -0.757 55.485 56.100 0.237 0.000 0.883 226 R CB 1.773 32.115 30.300 0.071 0.000 1.171 226 R HN 0.797 nan 8.270 nan 0.000 0.450 227 M N 0.000 119.744 119.600 0.240 0.000 2.572 227 M HA 0.000 4.484 4.480 0.007 0.000 0.227 227 M CA 0.000 55.397 55.300 0.162 0.000 0.988 227 M CB 0.000 32.646 32.600 0.077 0.000 1.302 227 M HN 0.000 nan 8.290 nan 0.000 0.411