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 2qgs_1_B DATA FIRST_RESID 2 DATA SEQUENCE NSRXKIKKAY EYXKSFHQHD TTGHDIAHVE RVYNNACYIA KRENITDTLV DATA SEQUENCE IELSSLLHDT VXXXXXXXXX XYDQLKQFLS TLDLSSEISQ QVLYIIKHXX DATA SEQUENCE XXXXXXXHVK LSIDGEIVRD ADRLDAIGAI GIARTFQFSG HFGEPXWTET DATA SEQUENCE KLSNEELHTS LVEELDNSAI KHFYEKLFKL KDLXHTPTAK KLAEERHQFX DATA SEQUENCE IQYLKQFXSE WNFNKE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 S N -0.015 115.693 115.700 0.014 0.000 2.374 3 S HA -0.114 4.349 4.470 -0.012 0.000 0.227 3 S C 0.928 175.550 174.600 0.037 0.000 1.037 3 S CA 1.062 59.276 58.200 0.024 0.000 1.024 3 S CB -0.423 62.791 63.200 0.023 0.000 0.861 3 S HN 0.355 nan 8.310 nan 0.000 0.456 7 I N 2.650 123.281 120.570 0.102 0.000 2.226 7 I HA -0.267 3.896 4.170 -0.012 0.000 0.245 7 I C 2.379 178.578 176.117 0.136 0.000 1.100 7 I CA 1.530 62.906 61.300 0.127 0.000 1.374 7 I CB -0.151 37.920 38.000 0.119 0.000 1.057 7 I HN 0.146 nan 8.210 nan 0.000 0.413 8 K N 1.868 122.338 120.400 0.117 0.000 2.063 8 K HA -0.203 4.109 4.320 -0.012 0.000 0.208 8 K C 1.886 178.607 176.600 0.203 0.000 1.048 8 K CA 1.775 58.150 56.287 0.146 0.000 0.928 8 K CB -0.253 32.311 32.500 0.107 0.000 0.713 8 K HN 0.169 nan 8.250 nan 0.000 0.442 9 K N -0.178 120.343 120.400 0.202 0.000 2.057 9 K HA -0.022 4.291 4.320 -0.012 0.000 0.206 9 K C 2.170 179.006 176.600 0.393 0.000 1.050 9 K CA 1.196 57.651 56.287 0.280 0.000 0.935 9 K CB -0.263 32.400 32.500 0.272 0.000 0.715 9 K HN 0.288 nan 8.250 nan 0.000 0.439 10 A N 0.712 123.780 122.820 0.413 0.000 1.933 10 A HA -0.202 4.111 4.320 -0.012 0.000 0.218 10 A C 2.038 179.731 177.584 0.181 0.000 1.175 10 A CA 1.227 53.474 52.037 0.351 0.000 0.628 10 A CB -0.676 18.523 19.000 0.331 0.000 0.814 10 A HN 0.399 nan 8.150 nan 0.000 0.444 11 Y N 0.678 120.996 120.300 0.030 0.000 2.181 11 Y HA -0.190 4.354 4.550 -0.010 0.000 0.288 11 Y C 2.315 178.194 175.900 -0.034 0.000 1.146 11 Y CA 2.024 60.092 58.100 -0.054 0.000 1.164 11 Y CB -0.431 37.962 38.460 -0.112 0.000 0.982 11 Y HN 0.550 nan 8.280 nan 0.000 0.515 12 E N -0.848 119.310 120.200 -0.070 0.000 2.051 12 E HA -0.249 4.094 4.350 -0.012 0.000 0.192 12 E C 0.753 177.254 176.600 -0.165 0.000 0.991 12 E CA 0.562 56.870 56.400 -0.153 0.000 0.799 12 E CB -0.554 29.145 29.700 -0.002 0.000 0.748 12 E HN 0.432 nan 8.360 nan 0.000 0.449 16 S N 0.840 116.366 115.700 -0.289 0.000 2.368 16 S HA -0.082 4.381 4.470 -0.012 0.000 0.224 16 S C 1.635 176.009 174.600 -0.377 0.000 1.029 16 S CA 1.190 59.202 58.200 -0.313 0.000 0.988 16 S CB -0.188 62.837 63.200 -0.293 0.000 0.838 16 S HN 0.317 nan 8.310 nan 0.000 0.462 17 F N 1.987 121.563 119.950 -0.622 0.000 2.171 17 F HA -0.055 4.466 4.527 -0.011 0.000 0.300 17 F C 2.011 177.462 175.800 -0.581 0.000 1.090 17 F CA 1.752 59.340 58.000 -0.687 0.000 1.293 17 F CB -0.154 38.292 39.000 -0.923 0.000 1.013 17 F HN 0.375 nan 8.300 nan 0.000 0.486 18 H N 0.395 119.354 119.070 -0.184 0.000 2.520 18 H HA 0.086 4.635 4.556 -0.012 0.000 0.284 18 H C 1.862 177.051 175.328 -0.231 0.000 1.037 18 H CA 0.676 56.613 56.048 -0.185 0.000 1.168 18 H CB -0.428 29.290 29.762 -0.074 0.000 1.497 18 H HN 0.561 nan 8.280 nan 0.000 0.547 19 Q N 0.234 119.869 119.800 -0.275 0.000 2.234 19 Q HA -0.152 4.181 4.340 -0.012 0.000 0.206 19 Q C 0.456 176.275 176.000 -0.302 0.000 0.980 19 Q CA 1.287 56.896 55.803 -0.323 0.000 0.869 19 Q CB -0.167 28.296 28.738 -0.459 0.000 0.912 19 Q HN 0.419 nan 8.270 nan 0.000 0.436 20 H N 0.444 119.443 119.070 -0.118 0.000 2.538 20 H HA 0.180 4.729 4.556 -0.011 0.000 0.286 20 H C -0.690 174.592 175.328 -0.077 0.000 1.035 20 H CA 0.134 56.120 56.048 -0.103 0.000 1.169 20 H CB -0.065 29.618 29.762 -0.133 0.000 1.417 20 H HN 0.366 nan 8.280 nan 0.000 0.567 21 D N 1.267 121.678 120.400 0.019 0.000 2.411 21 D HA -0.002 4.631 4.640 -0.012 0.000 0.225 21 D C 0.809 177.106 176.300 -0.004 0.000 1.156 21 D CA -0.299 53.706 54.000 0.008 0.000 0.874 21 D CB 0.684 41.488 40.800 0.007 0.000 1.034 21 D HN 0.120 nan 8.370 nan 0.000 0.502 22 T N 0.199 114.750 114.554 -0.006 0.000 3.658 22 T HA -0.015 4.328 4.350 -0.012 0.000 0.250 22 T C 1.195 175.883 174.700 -0.021 0.000 1.060 22 T CA 0.602 62.694 62.100 -0.012 0.000 0.962 22 T CB -0.492 68.367 68.868 -0.015 0.000 1.075 22 T HN 0.405 nan 8.240 nan 0.000 0.610 23 T N -4.753 109.791 114.554 -0.017 0.000 3.029 23 T HA 0.465 4.808 4.350 -0.012 0.000 0.256 23 T C 1.969 176.676 174.700 0.010 0.000 0.914 23 T CA 0.662 62.753 62.100 -0.015 0.000 0.880 23 T CB -0.255 68.595 68.868 -0.030 0.000 1.246 23 T HN 0.826 nan 8.240 nan 0.000 0.523 24 G N 1.365 110.169 108.800 0.006 0.000 2.220 24 G HA2 -0.430 3.523 3.960 -0.012 0.000 0.269 24 G HA3 -0.430 3.523 3.960 -0.012 0.000 0.269 24 G C 0.657 175.569 174.900 0.019 0.000 0.977 24 G CA 1.363 46.464 45.100 0.003 0.000 0.634 24 G HN 0.785 nan 8.290 nan 0.000 0.539 25 H N 1.111 120.139 119.070 -0.069 0.000 2.289 25 H HA -0.056 4.493 4.556 -0.011 0.000 0.296 25 H C 2.268 177.554 175.328 -0.070 0.000 1.091 25 H CA 2.437 58.443 56.048 -0.070 0.000 1.274 25 H CB -0.168 29.528 29.762 -0.110 0.000 1.364 25 H HN 0.397 nan 8.280 nan 0.000 0.490 26 D N 0.048 120.310 120.400 -0.230 0.000 2.116 26 D HA -0.161 4.472 4.640 -0.012 0.000 0.193 26 D C 2.554 178.637 176.300 -0.362 0.000 0.998 26 D CA 1.638 55.392 54.000 -0.410 0.000 0.836 26 D CB -0.379 40.097 40.800 -0.539 0.000 0.951 26 D HN 0.470 nan 8.370 nan 0.000 0.449 27 I N 0.996 121.426 120.570 -0.234 0.000 2.179 27 I HA -0.251 3.912 4.170 -0.012 0.000 0.242 27 I C 2.496 178.582 176.117 -0.050 0.000 1.088 27 I CA 1.011 62.244 61.300 -0.112 0.000 1.357 27 I CB -0.237 37.730 38.000 -0.055 0.000 1.051 27 I HN -0.073 nan 8.210 nan 0.000 0.409 28 A N 0.267 123.059 122.820 -0.046 0.000 1.908 28 A HA -0.332 3.981 4.320 -0.012 0.000 0.218 28 A C 2.182 179.754 177.584 -0.021 0.000 1.181 28 A CA 2.338 54.369 52.037 -0.010 0.000 0.627 28 A CB -1.077 17.930 19.000 0.012 0.000 0.818 28 A HN 0.571 nan 8.150 nan 0.000 0.445 29 H N -0.151 118.810 119.070 -0.182 0.000 2.290 29 H HA -0.116 4.434 4.556 -0.011 0.000 0.298 29 H C 1.822 177.131 175.328 -0.031 0.000 1.087 29 H CA 2.302 58.252 56.048 -0.162 0.000 1.291 29 H CB -0.403 29.165 29.762 -0.323 0.000 1.369 29 H HN 0.112 nan 8.280 nan 0.000 0.492 30 V N 1.084 120.936 119.914 -0.103 0.000 2.287 30 V HA -0.268 3.845 4.120 -0.012 0.000 0.248 30 V C 2.259 178.374 176.094 0.034 0.000 1.053 30 V CA 2.350 64.641 62.300 -0.015 0.000 1.027 30 V CB -0.581 31.285 31.823 0.072 0.000 0.646 30 V HN 0.550 nan 8.190 nan 0.000 0.447 31 E N -0.176 120.054 120.200 0.050 0.000 2.085 31 E HA -0.231 4.112 4.350 -0.012 0.000 0.194 31 E C 2.479 179.132 176.600 0.088 0.000 0.994 31 E CA 1.235 57.694 56.400 0.099 0.000 0.801 31 E CB -0.217 29.539 29.700 0.094 0.000 0.743 31 E HN 0.549 nan 8.360 nan 0.000 0.453 32 R N 0.427 120.925 120.500 -0.004 0.000 2.075 32 R HA -0.091 4.242 4.340 -0.012 0.000 0.232 32 R C 2.498 178.767 176.300 -0.051 0.000 1.126 32 R CA 1.093 57.176 56.100 -0.029 0.000 0.963 32 R CB -0.361 29.905 30.300 -0.056 0.000 0.858 32 R HN 0.060 nan 8.270 nan 0.000 0.435 33 V N 0.443 120.283 119.914 -0.122 0.000 2.295 33 V HA -0.296 3.817 4.120 -0.012 0.000 0.246 33 V C 2.015 178.095 176.094 -0.023 0.000 1.049 33 V CA 1.866 64.092 62.300 -0.122 0.000 1.024 33 V CB -0.672 31.022 31.823 -0.215 0.000 0.648 33 V HN 0.317 nan 8.190 nan 0.000 0.447 34 Y N 1.937 122.199 120.300 -0.063 0.000 2.145 34 Y HA -0.248 4.297 4.550 -0.009 0.000 0.286 34 Y C 2.544 178.429 175.900 -0.025 0.000 1.145 34 Y CA 2.152 60.236 58.100 -0.026 0.000 1.148 34 Y CB -0.338 38.124 38.460 0.003 0.000 0.981 34 Y HN 0.283 nan 8.280 nan 0.000 0.507 35 N N 0.693 119.429 118.700 0.061 0.000 2.166 35 N HA -0.182 4.551 4.740 -0.012 0.000 0.186 35 N C 1.287 176.755 175.510 -0.070 0.000 1.019 35 N CA 1.363 54.394 53.050 -0.032 0.000 0.856 35 N CB -0.551 37.968 38.487 0.053 0.000 0.993 35 N HN 0.489 nan 8.380 nan 0.000 0.426 36 N N 1.331 119.994 118.700 -0.062 0.000 2.106 36 N HA -0.050 4.682 4.740 -0.012 0.000 0.188 36 N C 1.721 177.219 175.510 -0.021 0.000 1.029 36 N CA 1.165 54.188 53.050 -0.045 0.000 0.848 36 N CB -0.502 37.950 38.487 -0.058 0.000 1.007 36 N HN 0.214 nan 8.380 nan 0.000 0.423 37 A N 0.606 123.371 122.820 -0.091 0.000 1.902 37 A HA -0.142 4.171 4.320 -0.012 0.000 0.217 37 A C 2.626 180.131 177.584 -0.132 0.000 1.181 37 A CA 1.303 53.277 52.037 -0.105 0.000 0.623 37 A CB -1.016 17.900 19.000 -0.139 0.000 0.818 37 A HN 0.435 nan 8.150 nan 0.000 0.443 38 C N -2.470 116.687 119.300 -0.238 0.000 2.440 38 C HA -0.052 4.401 4.460 -0.012 0.000 0.278 38 C C 2.473 177.415 174.990 -0.080 0.000 1.295 38 C CA 0.924 59.806 59.018 -0.226 0.000 1.738 38 C CB -1.554 25.969 27.740 -0.360 0.000 1.987 38 C HN 0.730 nan 8.230 nan 0.000 0.492 39 Y N 1.599 121.817 120.300 -0.136 0.000 2.163 39 Y HA -0.123 4.424 4.550 -0.005 0.000 0.288 39 Y C 2.300 178.160 175.900 -0.068 0.000 1.136 39 Y CA 1.578 59.627 58.100 -0.085 0.000 1.147 39 Y CB -0.251 38.169 38.460 -0.068 0.000 0.987 39 Y HN 0.142 nan 8.280 nan 0.000 0.509 40 I N 0.501 121.138 120.570 0.112 0.000 2.226 40 I HA -0.292 3.871 4.170 -0.012 0.000 0.245 40 I C 2.685 178.770 176.117 -0.054 0.000 1.100 40 I CA 1.466 62.788 61.300 0.037 0.000 1.374 40 I CB -2.029 36.008 38.000 0.061 0.000 1.057 40 I HN 0.378 nan 8.210 nan 0.000 0.413 41 A N 1.092 123.874 122.820 -0.063 0.000 1.873 41 A HA -0.294 4.019 4.320 -0.012 0.000 0.218 41 A C 2.482 180.011 177.584 -0.091 0.000 1.193 41 A CA 2.344 54.340 52.037 -0.068 0.000 0.629 41 A CB -0.749 18.206 19.000 -0.075 0.000 0.826 41 A HN 0.395 nan 8.150 nan 0.000 0.447 42 K N -1.126 119.197 120.400 -0.128 0.000 2.063 42 K HA -0.224 4.089 4.320 -0.012 0.000 0.208 42 K C 2.289 178.793 176.600 -0.161 0.000 1.048 42 K CA 1.774 57.976 56.287 -0.142 0.000 0.928 42 K CB -0.138 32.258 32.500 -0.174 0.000 0.713 42 K HN 0.249 nan 8.250 nan 0.000 0.442 43 R N 0.965 121.331 120.500 -0.224 0.000 2.120 43 R HA -0.044 4.289 4.340 -0.012 0.000 0.234 43 R C 1.250 177.486 176.300 -0.107 0.000 1.123 43 R CA 1.382 57.360 56.100 -0.203 0.000 0.975 43 R CB 0.005 30.148 30.300 -0.262 0.000 0.866 43 R HN 0.209 nan 8.270 nan 0.000 0.446 44 E N 0.896 121.049 120.200 -0.079 0.000 2.476 44 E HA 0.051 4.394 4.350 -0.012 0.000 0.191 44 E C -0.438 176.137 176.600 -0.041 0.000 1.064 44 E CA -0.019 56.355 56.400 -0.043 0.000 0.866 44 E CB -0.232 29.457 29.700 -0.018 0.000 0.952 44 E HN 0.253 nan 8.360 nan 0.000 0.492 45 N N 0.830 119.497 118.700 -0.056 0.000 2.671 45 N HA -0.217 4.516 4.740 -0.012 0.000 0.261 45 N C -0.639 174.850 175.510 -0.035 0.000 1.053 45 N CA 0.641 53.663 53.050 -0.047 0.000 0.732 45 N CB -1.349 37.115 38.487 -0.038 0.000 0.887 45 N HN 0.292 nan 8.380 nan 0.000 0.546 46 I N 1.131 121.678 120.570 -0.038 0.000 2.328 46 I HA 0.053 4.216 4.170 -0.012 0.000 0.287 46 I C 2.030 178.130 176.117 -0.029 0.000 1.012 46 I CA -0.462 60.821 61.300 -0.028 0.000 1.195 46 I CB 1.306 39.290 38.000 -0.026 0.000 1.350 46 I HN 0.259 nan 8.210 nan 0.000 0.464 47 T N 1.812 116.353 114.554 -0.022 0.000 2.502 47 T HA -0.185 4.158 4.350 -0.012 0.000 0.258 47 T C 0.796 175.486 174.700 -0.017 0.000 1.146 47 T CA 0.903 62.991 62.100 -0.020 0.000 1.208 47 T CB -0.119 68.740 68.868 -0.015 0.000 0.864 47 T HN 0.487 nan 8.240 nan 0.000 0.402 48 D N 2.525 122.917 120.400 -0.012 0.000 2.316 48 D HA 0.184 4.816 4.640 -0.012 0.000 0.245 48 D C 0.557 176.853 176.300 -0.006 0.000 1.171 48 D CA 0.130 54.126 54.000 -0.007 0.000 0.856 48 D CB 1.266 42.064 40.800 -0.004 0.000 1.090 48 D HN 0.606 nan 8.370 nan 0.000 0.476 49 T N 1.466 116.017 114.554 -0.005 0.000 3.215 49 T HA 0.035 4.378 4.350 -0.012 0.000 0.271 49 T C 1.629 176.338 174.700 0.016 0.000 1.012 49 T CA -0.474 61.623 62.100 -0.006 0.000 0.899 49 T CB 0.084 68.935 68.868 -0.028 0.000 1.089 49 T HN 0.224 nan 8.240 nan 0.000 0.552 50 L N 1.703 122.941 121.223 0.024 0.000 1.994 50 L HA 0.028 4.361 4.340 -0.012 0.000 0.208 50 L C 2.385 179.287 176.870 0.053 0.000 1.071 50 L CA 1.678 56.543 54.840 0.042 0.000 0.745 50 L CB -0.852 41.225 42.059 0.031 0.000 0.892 50 L HN 0.223 nan 8.230 nan 0.000 0.431 51 V N 0.031 119.969 119.914 0.040 0.000 2.287 51 V HA -0.347 3.766 4.120 -0.012 0.000 0.248 51 V C 2.544 178.673 176.094 0.057 0.000 1.053 51 V CA 2.344 64.674 62.300 0.049 0.000 1.027 51 V CB -0.567 31.279 31.823 0.037 0.000 0.646 51 V HN 0.454 nan 8.190 nan 0.000 0.447 52 I N -0.192 120.399 120.570 0.036 0.000 2.127 52 I HA -0.283 3.880 4.170 -0.012 0.000 0.241 52 I C 2.605 178.752 176.117 0.050 0.000 1.075 52 I CA 1.909 63.222 61.300 0.022 0.000 1.334 52 I CB -0.476 37.513 38.000 -0.017 0.000 1.040 52 I HN 0.404 nan 8.210 nan 0.000 0.405 53 E N 0.663 120.908 120.200 0.076 0.000 2.077 53 E HA -0.198 4.145 4.350 -0.012 0.000 0.193 53 E C 2.355 179.112 176.600 0.262 0.000 0.989 53 E CA 1.113 57.637 56.400 0.206 0.000 0.800 53 E CB -0.104 29.750 29.700 0.256 0.000 0.746 53 E HN 0.469 nan 8.360 nan 0.000 0.452 54 L N 0.675 122.006 121.223 0.181 0.000 2.056 54 L HA -0.169 4.164 4.340 -0.012 0.000 0.207 54 L C 2.566 179.544 176.870 0.180 0.000 1.078 54 L CA 0.859 55.806 54.840 0.178 0.000 0.749 54 L CB -0.291 41.848 42.059 0.134 0.000 0.901 54 L HN 0.070 nan 8.230 nan 0.000 0.433 55 S N -0.502 115.288 115.700 0.149 0.000 2.356 55 S HA -0.175 4.288 4.470 -0.012 0.000 0.223 55 S C 2.187 176.896 174.600 0.181 0.000 1.032 55 S CA 1.602 59.891 58.200 0.147 0.000 1.005 55 S CB -0.172 63.088 63.200 0.100 0.000 0.867 55 S HN 0.364 nan 8.310 nan 0.000 0.449 56 S N 1.888 117.678 115.700 0.151 0.000 2.359 56 S HA -0.003 4.460 4.470 -0.012 0.000 0.224 56 S C 1.832 176.653 174.600 0.367 0.000 1.035 56 S CA 1.076 59.364 58.200 0.146 0.000 1.018 56 S CB -0.486 62.802 63.200 0.147 0.000 0.876 56 S HN 0.357 nan 8.310 nan 0.000 0.448 57 L N 0.512 121.932 121.223 0.329 0.000 2.156 57 L HA 0.039 4.372 4.340 -0.012 0.000 0.208 57 L C 1.716 178.713 176.870 0.211 0.000 1.095 57 L CA 0.948 55.944 54.840 0.261 0.000 0.770 57 L CB -0.320 41.853 42.059 0.191 0.000 0.914 57 L HN 0.278 nan 8.230 nan 0.000 0.439 58 L N -1.075 120.272 121.223 0.207 0.000 2.616 58 L HA 0.021 4.354 4.340 -0.012 0.000 0.229 58 L C 2.403 179.301 176.870 0.047 0.000 1.110 58 L CA -0.170 54.731 54.840 0.102 0.000 0.884 58 L CB -0.497 41.631 42.059 0.115 0.000 1.115 58 L HN 0.350 nan 8.230 nan 0.000 0.481 59 H N -0.550 118.548 119.070 0.048 0.000 2.489 59 H HA -0.202 4.347 4.556 -0.011 0.000 0.295 59 H C 0.947 176.285 175.328 0.017 0.000 1.082 59 H CA 1.746 57.816 56.048 0.035 0.000 1.295 59 H CB -0.114 29.686 29.762 0.063 0.000 1.380 59 H HN 0.331 nan 8.280 nan 0.000 0.548 60 D N 1.157 121.176 120.400 -0.635 0.000 2.349 60 D HA -0.050 4.583 4.640 -0.012 0.000 0.214 60 D C 1.401 177.582 176.300 -0.198 0.000 1.063 60 D CA 0.886 54.648 54.000 -0.396 0.000 0.847 60 D CB -0.007 40.586 40.800 -0.346 0.000 0.933 60 D HN 0.506 nan 8.370 nan 0.000 0.513 61 T N -1.579 112.744 114.554 -0.385 0.000 3.317 61 T HA 0.201 4.544 4.350 -0.012 0.000 0.250 61 T C 0.688 174.979 174.700 -0.680 0.000 1.106 61 T CA 0.104 61.648 62.100 -0.926 0.000 0.986 61 T CB -0.659 67.595 68.868 -1.023 0.000 1.010 61 T HN -0.021 nan 8.240 nan 0.000 0.560 74 D N 1.026 121.523 120.400 0.163 0.000 2.092 74 D HA -0.178 4.455 4.640 -0.012 0.000 0.193 74 D C 1.716 178.075 176.300 0.099 0.000 0.994 74 D CA 2.215 56.283 54.000 0.114 0.000 0.828 74 D CB 0.249 41.104 40.800 0.092 0.000 0.963 74 D HN 0.527 nan 8.370 nan 0.000 0.450 75 Q N -0.695 119.164 119.800 0.098 0.000 2.119 75 Q HA -0.118 4.215 4.340 -0.012 0.000 0.201 75 Q C 2.245 178.313 176.000 0.113 0.000 0.972 75 Q CA 0.670 56.546 55.803 0.122 0.000 0.847 75 Q CB -0.086 28.747 28.738 0.157 0.000 0.903 75 Q HN 0.279 nan 8.270 nan 0.000 0.433 76 L N 1.309 122.573 121.223 0.069 0.000 2.027 76 L HA -0.159 4.174 4.340 -0.012 0.000 0.206 76 L C 1.863 178.770 176.870 0.062 0.000 1.074 76 L CA 1.847 56.710 54.840 0.038 0.000 0.745 76 L CB -0.232 41.828 42.059 0.000 0.000 0.898 76 L HN -0.038 nan 8.230 nan 0.000 0.433 77 K N -0.860 119.591 120.400 0.086 0.000 2.097 77 K HA -0.237 4.076 4.320 -0.012 0.000 0.206 77 K C 2.120 178.732 176.600 0.020 0.000 1.049 77 K CA 1.656 57.979 56.287 0.060 0.000 0.933 77 K CB -0.194 32.352 32.500 0.076 0.000 0.717 77 K HN 0.525 nan 8.250 nan 0.000 0.442 78 Q N 0.326 120.151 119.800 0.041 0.000 2.020 78 Q HA -0.213 4.120 4.340 -0.012 0.000 0.202 78 Q C 2.024 178.021 176.000 -0.006 0.000 0.982 78 Q CA 1.619 57.441 55.803 0.030 0.000 0.838 78 Q CB -0.169 28.611 28.738 0.070 0.000 0.899 78 Q HN 0.281 nan 8.270 nan 0.000 0.423 79 F N 1.085 120.934 119.950 -0.169 0.000 2.069 79 F HA -0.186 4.333 4.527 -0.012 0.000 0.298 79 F C 1.746 177.414 175.800 -0.220 0.000 1.113 79 F CA 1.450 59.270 58.000 -0.300 0.000 1.214 79 F CB -0.373 38.150 39.000 -0.795 0.000 0.978 79 F HN 0.082 nan 8.300 nan 0.000 0.474 80 L N -0.454 120.558 121.223 -0.350 0.000 2.261 80 L HA -0.213 4.120 4.340 -0.012 0.000 0.216 80 L C 2.578 179.276 176.870 -0.287 0.000 1.114 80 L CA 1.413 56.041 54.840 -0.353 0.000 0.777 80 L CB -0.936 41.058 42.059 -0.108 0.000 0.910 80 L HN 0.252 nan 8.230 nan 0.000 0.440 81 S N -0.805 114.772 115.700 -0.206 0.000 2.555 81 S HA -0.095 4.368 4.470 -0.012 0.000 0.230 81 S C 1.783 176.283 174.600 -0.167 0.000 0.978 81 S CA 1.257 59.373 58.200 -0.139 0.000 0.934 81 S CB -0.256 62.898 63.200 -0.075 0.000 0.766 81 S HN 0.623 nan 8.310 nan 0.000 0.533 82 T N -1.407 112.982 114.554 -0.276 0.000 3.069 82 T HA 0.341 4.684 4.350 -0.012 0.000 0.252 82 T C 1.106 175.642 174.700 -0.272 0.000 1.053 82 T CA -0.189 61.766 62.100 -0.242 0.000 0.964 82 T CB -0.114 68.614 68.868 -0.233 0.000 1.005 82 T HN 0.350 nan 8.240 nan 0.000 0.532 83 L N 1.113 122.139 121.223 -0.328 0.000 2.628 83 L HA 0.308 4.641 4.340 -0.012 0.000 0.229 83 L C 0.555 177.340 176.870 -0.142 0.000 1.137 83 L CA -0.014 54.674 54.840 -0.253 0.000 0.909 83 L CB -0.533 41.341 42.059 -0.309 0.000 1.137 83 L HN 0.285 nan 8.230 nan 0.000 0.470 84 D N 1.425 121.753 120.400 -0.121 0.000 2.697 84 D HA -0.202 4.431 4.640 -0.012 0.000 0.238 84 D C -0.504 175.758 176.300 -0.064 0.000 1.152 84 D CA 0.635 54.589 54.000 -0.077 0.000 0.666 84 D CB -0.826 39.940 40.800 -0.058 0.000 1.037 84 D HN 0.196 nan 8.370 nan 0.000 0.423 85 L N 0.391 121.572 121.223 -0.070 0.000 2.334 85 L HA 0.497 4.830 4.340 -0.012 0.000 0.275 85 L C 1.228 178.075 176.870 -0.037 0.000 1.036 85 L CA -0.841 53.969 54.840 -0.050 0.000 0.807 85 L CB 1.646 43.673 42.059 -0.054 0.000 1.231 85 L HN 0.233 nan 8.230 nan 0.000 0.438 86 S N -0.294 115.390 115.700 -0.027 0.000 2.600 86 S HA 0.062 4.525 4.470 -0.012 0.000 0.265 86 S C 1.193 175.782 174.600 -0.019 0.000 1.325 86 S CA -0.161 58.026 58.200 -0.022 0.000 1.002 86 S CB 1.320 64.509 63.200 -0.018 0.000 0.921 86 S HN 0.754 nan 8.310 nan 0.000 0.554 87 S N 0.214 115.903 115.700 -0.018 0.000 2.382 87 S HA -0.210 4.253 4.470 -0.012 0.000 0.228 87 S C 1.631 176.224 174.600 -0.012 0.000 1.027 87 S CA 1.185 59.377 58.200 -0.014 0.000 0.991 87 S CB -0.851 62.340 63.200 -0.015 0.000 0.823 87 S HN 0.861 nan 8.310 nan 0.000 0.469 88 E N 1.041 121.232 120.200 -0.016 0.000 2.051 88 E HA -0.100 4.243 4.350 -0.012 0.000 0.192 88 E C 1.945 178.540 176.600 -0.010 0.000 0.991 88 E CA 1.511 57.900 56.400 -0.019 0.000 0.799 88 E CB -0.232 29.455 29.700 -0.022 0.000 0.748 88 E HN 0.661 nan 8.360 nan 0.000 0.449 89 I N -0.141 120.426 120.570 -0.005 0.000 2.233 89 I HA -0.214 3.948 4.170 -0.012 0.000 0.243 89 I C 2.644 178.771 176.117 0.016 0.000 1.093 89 I CA 0.710 62.013 61.300 0.004 0.000 1.380 89 I CB -0.289 37.711 38.000 -0.000 0.000 1.067 89 I HN 0.120 nan 8.210 nan 0.000 0.413 90 S N 0.352 116.055 115.700 0.006 0.000 2.365 90 S HA -0.240 4.223 4.470 -0.012 0.000 0.225 90 S C 2.059 176.682 174.600 0.039 0.000 1.039 90 S CA 1.535 59.743 58.200 0.013 0.000 1.033 90 S CB -0.118 63.080 63.200 -0.004 0.000 0.887 90 S HN 0.357 nan 8.310 nan 0.000 0.447 91 Q N 0.512 120.331 119.800 0.031 0.000 2.224 91 Q HA 0.008 4.341 4.340 -0.012 0.000 0.203 91 Q C 2.280 178.332 176.000 0.085 0.000 0.970 91 Q CA 0.858 56.691 55.803 0.050 0.000 0.865 91 Q CB -0.616 28.132 28.738 0.017 0.000 0.922 91 Q HN 0.563 nan 8.270 nan 0.000 0.445 92 Q N 0.233 120.069 119.800 0.059 0.000 2.020 92 Q HA -0.096 4.237 4.340 -0.012 0.000 0.202 92 Q C 2.205 178.287 176.000 0.137 0.000 0.982 92 Q CA 1.202 57.051 55.803 0.076 0.000 0.838 92 Q CB -0.135 28.625 28.738 0.037 0.000 0.899 92 Q HN 0.242 nan 8.270 nan 0.000 0.423 93 V N 1.277 121.257 119.914 0.111 0.000 2.295 93 V HA -0.277 3.836 4.120 -0.012 0.000 0.246 93 V C 2.572 178.762 176.094 0.160 0.000 1.049 93 V CA 1.486 63.861 62.300 0.125 0.000 1.024 93 V CB -0.648 31.236 31.823 0.102 0.000 0.648 93 V HN 0.283 nan 8.190 nan 0.000 0.447 94 L N -1.397 119.923 121.223 0.162 0.000 2.012 94 L HA -0.241 4.092 4.340 -0.012 0.000 0.210 94 L C 2.490 179.481 176.870 0.202 0.000 1.073 94 L CA 2.168 57.124 54.840 0.192 0.000 0.748 94 L CB -0.742 41.406 42.059 0.147 0.000 0.891 94 L HN 0.375 nan 8.230 nan 0.000 0.431 95 Y N 0.643 120.999 120.300 0.093 0.000 2.128 95 Y HA -0.272 4.271 4.550 -0.012 0.000 0.284 95 Y C 2.420 178.436 175.900 0.193 0.000 1.154 95 Y CA 1.575 59.762 58.100 0.144 0.000 1.149 95 Y CB -0.133 38.391 38.460 0.108 0.000 0.976 95 Y HN 0.012 nan 8.280 nan 0.000 0.505 96 I N -0.329 120.386 120.570 0.242 0.000 2.142 96 I HA -0.357 3.806 4.170 -0.012 0.000 0.240 96 I C 2.316 178.492 176.117 0.097 0.000 1.078 96 I CA 1.710 63.100 61.300 0.149 0.000 1.343 96 I CB -0.477 37.608 38.000 0.142 0.000 1.046 96 I HN 0.232 nan 8.210 nan 0.000 0.405 97 I N 0.716 121.365 120.570 0.132 0.000 2.208 97 I HA -0.344 3.819 4.170 -0.012 0.000 0.245 97 I C 2.654 178.839 176.117 0.112 0.000 1.097 97 I CA 1.534 62.922 61.300 0.146 0.000 1.363 97 I CB -0.422 37.680 38.000 0.171 0.000 1.051 97 I HN 0.246 nan 8.210 nan 0.000 0.413 98 K N -0.015 120.431 120.400 0.078 0.000 2.097 98 K HA -0.113 4.200 4.320 -0.012 0.000 0.205 98 K C 0.956 177.352 176.600 -0.340 0.000 1.050 98 K CA 1.017 57.260 56.287 -0.074 0.000 0.938 98 K CB 0.121 32.441 32.500 -0.301 0.000 0.718 98 K HN 0.332 nan 8.250 nan 0.000 0.442 110 V N 1.440 121.086 119.914 -0.447 0.000 3.001 110 V HA 0.674 4.787 4.120 -0.012 0.000 0.314 110 V C -0.228 175.597 176.094 -0.449 0.000 1.099 110 V CA -1.126 60.955 62.300 -0.364 0.000 0.989 110 V CB 2.050 33.702 31.823 -0.285 0.000 1.040 110 V HN 0.711 nan 8.190 nan 0.000 0.434 111 K N 2.179 122.429 120.400 -0.251 0.000 2.168 111 K HA 0.677 4.990 4.320 -0.012 0.000 0.258 111 K C -0.877 175.657 176.600 -0.110 0.000 1.010 111 K CA -0.361 55.819 56.287 -0.178 0.000 0.929 111 K CB 1.013 33.455 32.500 -0.097 0.000 0.998 111 K HN 0.580 nan 8.250 nan 0.000 0.479 112 L N 0.117 121.282 121.223 -0.098 0.000 2.277 112 L HA 0.323 4.656 4.340 -0.012 0.000 0.254 112 L C 0.279 177.110 176.870 -0.065 0.000 1.044 112 L CA -1.023 53.800 54.840 -0.028 0.000 0.842 112 L CB 2.063 44.115 42.059 -0.012 0.000 1.422 112 L HN 0.776 nan 8.230 nan 0.000 0.422 113 S N -0.394 115.289 115.700 -0.027 0.000 2.608 113 S HA 0.161 4.624 4.470 -0.012 0.000 0.261 113 S C 1.120 175.682 174.600 -0.063 0.000 1.314 113 S CA -0.446 57.730 58.200 -0.040 0.000 0.992 113 S CB 0.814 64.003 63.200 -0.018 0.000 0.935 113 S HN 0.698 nan 8.310 nan 0.000 0.564 114 I N 0.436 120.982 120.570 -0.039 0.000 2.315 114 I HA -0.263 3.900 4.170 -0.012 0.000 0.251 114 I C 1.213 177.319 176.117 -0.019 0.000 1.125 114 I CA 2.061 63.349 61.300 -0.022 0.000 1.392 114 I CB -0.480 37.537 38.000 0.029 0.000 1.065 114 I HN 0.700 nan 8.210 nan 0.000 0.424 115 D N 0.662 121.056 120.400 -0.011 0.000 2.117 115 D HA -0.136 4.497 4.640 -0.012 0.000 0.197 115 D C 2.146 178.443 176.300 -0.003 0.000 0.987 115 D CA 1.442 55.441 54.000 -0.002 0.000 0.829 115 D CB -0.519 40.287 40.800 0.010 0.000 0.961 115 D HN 0.504 nan 8.370 nan 0.000 0.460 116 G N 0.452 109.250 108.800 -0.004 0.000 2.403 116 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.216 116 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.216 116 G C 1.444 176.322 174.900 -0.035 0.000 1.154 116 G CA 0.245 45.346 45.100 0.002 0.000 0.784 116 G HN 0.092 nan 8.290 nan 0.000 0.538 117 E N 0.430 120.573 120.200 -0.095 0.000 2.204 117 E HA -0.004 4.339 4.350 -0.012 0.000 0.194 117 E C 2.456 179.037 176.600 -0.033 0.000 0.989 117 E CA 0.308 56.623 56.400 -0.140 0.000 0.824 117 E CB -0.015 29.402 29.700 -0.471 0.000 0.756 117 E HN 0.516 nan 8.360 nan 0.000 0.477 118 I N 0.343 120.905 120.570 -0.013 0.000 2.406 118 I HA -0.184 3.979 4.170 -0.012 0.000 0.249 118 I C 2.275 178.381 176.117 -0.019 0.000 1.122 118 I CA 0.485 61.789 61.300 0.006 0.000 1.431 118 I CB -0.068 37.933 38.000 0.001 0.000 1.087 118 I HN -0.081 nan 8.210 nan 0.000 0.424 119 V N 0.866 120.760 119.914 -0.034 0.000 2.407 119 V HA -0.244 3.869 4.120 -0.012 0.000 0.248 119 V C 2.542 178.593 176.094 -0.072 0.000 1.055 119 V CA 1.705 63.963 62.300 -0.070 0.000 1.049 119 V CB -0.766 31.015 31.823 -0.070 0.000 0.662 119 V HN 0.361 nan 8.190 nan 0.000 0.455 120 R N -0.071 120.410 120.500 -0.032 0.000 2.073 120 R HA -0.174 4.159 4.340 -0.012 0.000 0.234 120 R C 2.140 178.443 176.300 0.005 0.000 1.134 120 R CA 1.877 57.974 56.100 -0.004 0.000 0.952 120 R CB -0.478 29.837 30.300 0.024 0.000 0.850 120 R HN 0.501 nan 8.270 nan 0.000 0.433 121 D N 0.380 120.789 120.400 0.016 0.000 2.123 121 D HA -0.135 4.498 4.640 -0.012 0.000 0.196 121 D C 1.781 178.083 176.300 0.003 0.000 0.992 121 D CA 1.556 55.572 54.000 0.027 0.000 0.833 121 D CB -0.274 40.554 40.800 0.048 0.000 0.954 121 D HN 0.248 nan 8.370 nan 0.000 0.455 122 A N 0.663 123.471 122.820 -0.020 0.000 1.902 122 A HA -0.219 4.094 4.320 -0.012 0.000 0.217 122 A C 1.985 179.538 177.584 -0.051 0.000 1.181 122 A CA 2.108 54.120 52.037 -0.043 0.000 0.623 122 A CB -0.646 18.313 19.000 -0.069 0.000 0.818 122 A HN 0.213 nan 8.150 nan 0.000 0.443 123 D N -1.008 119.358 120.400 -0.056 0.000 2.117 123 D HA -0.154 4.479 4.640 -0.012 0.000 0.198 123 D C 2.148 178.472 176.300 0.041 0.000 0.982 123 D CA 1.321 55.313 54.000 -0.014 0.000 0.828 123 D CB -0.162 40.627 40.800 -0.017 0.000 0.967 123 D HN 0.391 nan 8.370 nan 0.000 0.464 124 R N -0.315 120.200 120.500 0.024 0.000 2.081 124 R HA -0.053 4.280 4.340 -0.012 0.000 0.235 124 R C 2.429 178.740 176.300 0.019 0.000 1.131 124 R CA 0.848 56.964 56.100 0.026 0.000 0.960 124 R CB -0.266 30.047 30.300 0.021 0.000 0.856 124 R HN 0.278 nan 8.270 nan 0.000 0.436 125 L N 0.267 121.495 121.223 0.009 0.000 2.079 125 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 125 L C 1.843 178.713 176.870 0.000 0.000 1.081 125 L CA 1.419 56.258 54.840 -0.001 0.000 0.752 125 L CB -0.383 41.665 42.059 -0.017 0.000 0.896 125 L HN 0.207 nan 8.230 nan 0.000 0.433 126 D N -0.399 120.012 120.400 0.018 0.000 2.371 126 D HA -0.080 4.553 4.640 -0.012 0.000 0.221 126 D C 1.856 178.198 176.300 0.069 0.000 0.986 126 D CA 0.813 54.842 54.000 0.049 0.000 0.899 126 D CB 0.272 41.125 40.800 0.088 0.000 0.902 126 D HN 0.277 nan 8.370 nan 0.000 0.530 127 A N -0.196 122.651 122.820 0.045 0.000 2.178 127 A HA 0.227 4.540 4.320 -0.012 0.000 0.211 127 A C 1.074 178.628 177.584 -0.051 0.000 1.157 127 A CA 0.029 52.076 52.037 0.017 0.000 0.780 127 A CB -0.376 18.631 19.000 0.012 0.000 0.828 127 A HN 0.417 nan 8.150 nan 0.000 0.476 128 I N -5.743 114.800 120.570 -0.045 0.000 3.436 128 I HA 0.850 5.013 4.170 -0.012 0.000 0.300 128 I C 0.690 176.775 176.117 -0.052 0.000 1.131 128 I CA -0.645 60.612 61.300 -0.073 0.000 1.001 128 I CB 1.149 39.139 38.000 -0.017 0.000 1.305 128 I HN 0.481 nan 8.210 nan 0.000 0.494 129 G N 0.645 109.431 108.800 -0.024 0.000 2.693 129 G HA2 -0.084 3.869 3.960 -0.012 0.000 0.226 129 G HA3 -0.084 3.869 3.960 -0.012 0.000 0.226 129 G C 0.534 175.406 174.900 -0.047 0.000 1.354 129 G CA 0.421 45.513 45.100 -0.014 0.000 0.873 129 G HN 1.544 nan 8.290 nan 0.000 0.562 130 A N -0.785 121.907 122.820 -0.213 0.000 1.940 130 A HA 0.069 4.382 4.320 -0.012 0.000 0.219 130 A C 2.590 180.131 177.584 -0.072 0.000 1.176 130 A CA 2.415 54.351 52.037 -0.167 0.000 0.631 130 A CB -0.393 18.385 19.000 -0.371 0.000 0.814 130 A HN 0.953 nan 8.150 nan 0.000 0.446 131 I N -0.641 119.884 120.570 -0.074 0.000 2.202 131 I HA -0.159 4.004 4.170 -0.012 0.000 0.242 131 I C 2.735 178.847 176.117 -0.008 0.000 1.091 131 I CA 1.051 62.340 61.300 -0.018 0.000 1.368 131 I CB -0.703 37.297 38.000 -0.000 0.000 1.058 131 I HN 0.396 nan 8.210 nan 0.000 0.410 132 G N 1.227 110.000 108.800 -0.045 0.000 2.442 132 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.219 132 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.219 132 G C 1.709 176.520 174.900 -0.148 0.000 1.141 132 G CA 0.649 45.700 45.100 -0.082 0.000 0.763 132 G HN 0.298 nan 8.290 nan 0.000 0.554 133 I N 1.211 121.677 120.570 -0.174 0.000 2.179 133 I HA -0.174 3.989 4.170 -0.012 0.000 0.242 133 I C 3.311 179.452 176.117 0.039 0.000 1.088 133 I CA 0.985 62.176 61.300 -0.180 0.000 1.357 133 I CB -0.237 37.666 38.000 -0.162 0.000 1.051 133 I HN 0.254 nan 8.210 nan 0.000 0.409 134 A N 0.762 123.621 122.820 0.064 0.000 1.908 134 A HA -0.271 4.041 4.320 -0.012 0.000 0.218 134 A C 2.425 180.072 177.584 0.104 0.000 1.181 134 A CA 1.985 54.094 52.037 0.120 0.000 0.627 134 A CB -0.701 18.336 19.000 0.062 0.000 0.818 134 A HN 0.380 nan 8.150 nan 0.000 0.445 135 R N -0.900 119.640 120.500 0.067 0.000 2.081 135 R HA -0.120 4.213 4.340 -0.012 0.000 0.235 135 R C 2.132 178.524 176.300 0.153 0.000 1.131 135 R CA 2.052 58.207 56.100 0.092 0.000 0.960 135 R CB -0.657 29.732 30.300 0.149 0.000 0.856 135 R HN 0.470 nan 8.270 nan 0.000 0.436 136 T N 0.551 115.142 114.554 0.062 0.000 2.684 136 T HA -0.134 4.209 4.350 -0.012 0.000 0.267 136 T C 1.377 176.074 174.700 -0.005 0.000 1.036 136 T CA 1.645 63.735 62.100 -0.018 0.000 1.148 136 T CB -0.295 68.463 68.868 -0.183 0.000 0.863 136 T HN 0.161 nan 8.240 nan 0.000 0.436 137 F N 1.626 121.644 119.950 0.113 0.000 2.234 137 F HA -0.013 4.507 4.527 -0.012 0.000 0.299 137 F C 2.700 178.547 175.800 0.078 0.000 1.087 137 F CA 0.710 58.778 58.000 0.112 0.000 1.340 137 F CB -0.569 38.492 39.000 0.102 0.000 1.031 137 F HN 0.181 nan 8.300 nan 0.000 0.500 138 Q N -0.909 118.996 119.800 0.175 0.000 2.050 138 Q HA -0.211 4.122 4.340 -0.012 0.000 0.202 138 Q C 2.274 178.239 176.000 -0.058 0.000 0.980 138 Q CA 1.688 57.487 55.803 -0.006 0.000 0.840 138 Q CB -0.501 28.130 28.738 -0.179 0.000 0.898 138 Q HN 0.336 nan 8.270 nan 0.000 0.424 139 F N 1.069 120.996 119.950 -0.039 0.000 2.134 139 F HA -0.251 4.269 4.527 -0.012 0.000 0.299 139 F C 2.872 178.727 175.800 0.091 0.000 1.097 139 F CA 1.668 59.639 58.000 -0.048 0.000 1.264 139 F CB -0.582 38.410 39.000 -0.013 0.000 1.001 139 F HN 0.107 nan 8.300 nan 0.000 0.479 140 S N -0.536 115.357 115.700 0.322 0.000 2.368 140 S HA -0.129 4.334 4.470 -0.012 0.000 0.225 140 S C 2.421 177.170 174.600 0.249 0.000 1.030 140 S CA 1.180 59.560 58.200 0.300 0.000 0.999 140 S CB -1.483 61.863 63.200 0.245 0.000 0.844 140 S HN 0.358 nan 8.310 nan 0.000 0.459 141 G N 1.335 110.252 108.800 0.195 0.000 2.402 141 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.216 141 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.216 141 G C 1.468 176.406 174.900 0.064 0.000 1.162 141 G CA 0.897 46.075 45.100 0.130 0.000 0.777 141 G HN 0.709 nan 8.290 nan 0.000 0.539 142 H N -0.319 118.681 119.070 -0.117 0.000 2.387 142 H HA -0.059 4.490 4.556 -0.012 0.000 0.299 142 H C 1.563 176.767 175.328 -0.206 0.000 1.099 142 H CA 1.218 57.103 56.048 -0.272 0.000 1.315 142 H CB -0.089 29.335 29.762 -0.564 0.000 1.380 142 H HN 0.359 nan 8.280 nan 0.000 0.513 143 F N 0.027 119.983 119.950 0.010 0.000 2.765 143 F HA 0.231 4.751 4.527 -0.012 0.000 0.302 143 F C 1.884 177.676 175.800 -0.015 0.000 1.111 143 F CA 0.737 58.718 58.000 -0.032 0.000 1.359 143 F CB 0.077 39.126 39.000 0.083 0.000 1.097 143 F HN 0.334 nan 8.300 nan 0.000 0.577 144 G N 1.024 109.917 108.800 0.154 0.000 2.198 144 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.257 144 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.257 144 G C 0.047 175.034 174.900 0.145 0.000 1.042 144 G CA -0.064 45.106 45.100 0.118 0.000 0.791 144 G HN 0.405 nan 8.290 nan 0.000 0.502 145 E N 0.735 121.049 120.200 0.190 0.000 2.283 145 E HA 0.502 4.845 4.350 -0.012 0.000 0.267 145 E C -1.582 175.134 176.600 0.194 0.000 1.045 145 E CA -1.609 54.895 56.400 0.174 0.000 0.884 145 E CB 1.295 31.106 29.700 0.184 0.000 1.106 145 E HN 0.295 nan 8.360 nan 0.000 0.408 149 T N 0.261 114.255 114.554 -0.933 0.000 2.896 149 T HA 0.419 4.762 4.350 -0.012 0.000 0.297 149 T C -0.948 173.040 174.700 -1.187 0.000 1.108 149 T CA -0.830 60.833 62.100 -0.729 0.000 1.004 149 T CB 2.355 70.958 68.868 -0.442 0.000 1.159 149 T HN 0.285 nan 8.240 nan 0.000 0.499 150 E N 1.195 121.093 120.200 -0.504 0.000 2.338 150 E HA 0.487 4.830 4.350 -0.012 0.000 0.272 150 E C -0.199 176.203 176.600 -0.330 0.000 1.029 150 E CA -0.145 56.050 56.400 -0.342 0.000 0.872 150 E CB 1.586 31.245 29.700 -0.070 0.000 1.015 150 E HN 0.752 nan 8.360 nan 0.000 0.417 151 T N 0.603 115.010 114.554 -0.245 0.000 2.906 151 T HA 0.322 4.665 4.350 -0.012 0.000 0.295 151 T C 0.375 175.042 174.700 -0.055 0.000 1.061 151 T CA -0.777 61.229 62.100 -0.157 0.000 1.000 151 T CB 0.808 69.576 68.868 -0.167 0.000 1.103 151 T HN 0.376 nan 8.240 nan 0.000 0.486 152 K N 2.872 123.247 120.400 -0.042 0.000 2.393 152 K HA 0.368 4.681 4.320 -0.012 0.000 0.193 152 K C 0.524 177.119 176.600 -0.007 0.000 1.026 152 K CA 0.302 56.579 56.287 -0.016 0.000 1.064 152 K CB -0.271 32.219 32.500 -0.016 0.000 0.833 152 K HN 0.437 nan 8.250 nan 0.000 0.521 153 L N 2.507 123.721 121.223 -0.016 0.000 2.417 153 L HA 0.148 4.481 4.340 -0.012 0.000 0.268 153 L C 0.455 177.325 176.870 -0.001 0.000 1.158 153 L CA -0.665 54.167 54.840 -0.012 0.000 0.819 153 L CB 0.962 43.004 42.059 -0.028 0.000 1.112 153 L HN 0.292 nan 8.230 nan 0.000 0.458 154 S N 1.209 116.911 115.700 0.004 0.000 2.603 154 S HA 0.133 4.596 4.470 -0.012 0.000 0.268 154 S C 0.912 175.512 174.600 -0.001 0.000 1.317 154 S CA -0.819 57.392 58.200 0.017 0.000 1.012 154 S CB 0.903 64.119 63.200 0.027 0.000 0.926 154 S HN 0.597 nan 8.310 nan 0.000 0.539 155 N N 1.654 120.365 118.700 0.019 0.000 2.137 155 N HA -0.145 4.588 4.740 -0.012 0.000 0.190 155 N C 1.378 176.925 175.510 0.062 0.000 1.017 155 N CA 1.654 54.705 53.050 0.002 0.000 0.859 155 N CB -0.562 37.976 38.487 0.085 0.000 1.002 155 N HN 0.716 nan 8.380 nan 0.000 0.428 156 E N 1.100 121.364 120.200 0.107 0.000 2.106 156 E HA -0.089 4.254 4.350 -0.012 0.000 0.192 156 E C 1.722 178.406 176.600 0.140 0.000 0.984 156 E CA 0.767 57.267 56.400 0.166 0.000 0.806 156 E CB -0.130 29.626 29.700 0.095 0.000 0.750 156 E HN 0.491 nan 8.360 nan 0.000 0.458 157 E N -0.226 120.006 120.200 0.055 0.000 2.204 157 E HA -0.128 4.215 4.350 -0.012 0.000 0.194 157 E C 1.403 178.000 176.600 -0.005 0.000 0.989 157 E CA 0.274 56.692 56.400 0.031 0.000 0.824 157 E CB 0.013 29.718 29.700 0.008 0.000 0.756 157 E HN 0.112 nan 8.360 nan 0.000 0.477 158 L N 0.155 121.310 121.223 -0.112 0.000 2.353 158 L HA -0.134 4.198 4.340 -0.012 0.000 0.220 158 L C 1.305 178.088 176.870 -0.145 0.000 1.133 158 L CA 1.669 56.343 54.840 -0.277 0.000 0.798 158 L CB -0.495 41.056 42.059 -0.847 0.000 0.922 158 L HN 0.165 nan 8.230 nan 0.000 0.445 159 H N -2.227 116.907 119.070 0.106 0.000 2.539 159 H HA 0.130 4.679 4.556 -0.012 0.000 0.267 159 H C 0.985 176.377 175.328 0.105 0.000 0.982 159 H CA 0.479 56.632 56.048 0.174 0.000 1.146 159 H CB 0.085 29.945 29.762 0.164 0.000 1.382 159 H HN 0.325 nan 8.280 nan 0.000 0.577 160 T N -3.133 111.507 114.554 0.144 0.000 2.870 160 T HA 0.170 4.513 4.350 -0.012 0.000 0.277 160 T C 1.776 176.515 174.700 0.064 0.000 1.000 160 T CA -0.242 61.915 62.100 0.095 0.000 0.982 160 T CB 1.400 70.310 68.868 0.070 0.000 1.249 160 T HN 0.117 nan 8.240 nan 0.000 0.589 161 S N 0.054 115.783 115.700 0.048 0.000 2.469 161 S HA -0.070 4.393 4.470 -0.012 0.000 0.238 161 S C 1.988 176.603 174.600 0.025 0.000 0.998 161 S CA 0.694 58.914 58.200 0.034 0.000 0.957 161 S CB -1.109 62.107 63.200 0.027 0.000 0.764 161 S HN 0.615 nan 8.310 nan 0.000 0.514 162 L N 0.943 122.179 121.223 0.022 0.000 2.261 162 L HA -0.031 4.302 4.340 -0.012 0.000 0.216 162 L C 2.628 179.500 176.870 0.004 0.000 1.114 162 L CA 0.787 55.632 54.840 0.010 0.000 0.777 162 L CB -0.710 41.352 42.059 0.006 0.000 0.910 162 L HN 0.328 nan 8.230 nan 0.000 0.440 163 V N 0.360 120.280 119.914 0.010 0.000 2.568 163 V HA -0.268 3.845 4.120 -0.012 0.000 0.253 163 V C 2.185 178.293 176.094 0.023 0.000 1.072 163 V CA 1.859 64.166 62.300 0.012 0.000 1.084 163 V CB -0.259 31.585 31.823 0.035 0.000 0.676 163 V HN 0.541 nan 8.190 nan 0.000 0.469 164 E N -0.421 119.791 120.200 0.020 0.000 2.333 164 E HA -0.216 4.127 4.350 -0.012 0.000 0.198 164 E C 1.872 178.475 176.600 0.005 0.000 1.007 164 E CA 1.189 57.598 56.400 0.015 0.000 0.845 164 E CB -0.074 29.633 29.700 0.012 0.000 0.766 164 E HN 0.735 nan 8.360 nan 0.000 0.507 165 E N 0.422 120.622 120.200 -0.001 0.000 2.427 165 E HA 0.009 4.352 4.350 -0.012 0.000 0.196 165 E C 0.324 176.912 176.600 -0.020 0.000 1.028 165 E CA -0.018 56.376 56.400 -0.010 0.000 0.864 165 E CB 0.199 29.891 29.700 -0.013 0.000 0.813 165 E HN 0.203 nan 8.360 nan 0.000 0.514 166 L N 1.851 123.065 121.223 -0.015 0.000 2.436 166 L HA 0.075 4.408 4.340 -0.012 0.000 0.265 166 L C 0.300 177.157 176.870 -0.023 0.000 1.168 166 L CA -0.542 54.279 54.840 -0.031 0.000 0.815 166 L CB 0.579 42.635 42.059 -0.005 0.000 1.109 166 L HN -0.073 nan 8.230 nan 0.000 0.462 167 D N 1.191 121.564 120.400 -0.046 0.000 2.362 167 D HA 0.066 4.699 4.640 -0.012 0.000 0.242 167 D C -0.111 176.190 176.300 0.001 0.000 1.132 167 D CA -0.171 53.812 54.000 -0.028 0.000 0.907 167 D CB 0.367 41.143 40.800 -0.040 0.000 1.195 167 D HN 0.299 nan 8.370 nan 0.000 0.429 168 N N 0.536 119.242 118.700 0.010 0.000 2.412 168 N HA 0.142 4.875 4.740 -0.012 0.000 0.254 168 N C -0.226 175.327 175.510 0.071 0.000 1.232 168 N CA 0.232 53.302 53.050 0.032 0.000 0.880 168 N CB 0.345 38.830 38.487 -0.002 0.000 1.076 168 N HN 0.401 nan 8.380 nan 0.000 0.458 169 S N -1.045 114.722 115.700 0.112 0.000 2.567 169 S HA 0.643 5.106 4.470 -0.012 0.000 0.270 169 S C 0.547 175.221 174.600 0.123 0.000 1.152 169 S CA -0.412 57.880 58.200 0.154 0.000 0.835 169 S CB 1.109 64.446 63.200 0.230 0.000 1.115 169 S HN 0.421 nan 8.310 nan 0.000 0.459 170 A N 1.281 124.141 122.820 0.068 0.000 1.902 170 A HA 0.054 4.367 4.320 -0.012 0.000 0.217 170 A C 1.923 179.415 177.584 -0.152 0.000 1.181 170 A CA 1.499 53.457 52.037 -0.132 0.000 0.623 170 A CB -0.921 17.796 19.000 -0.471 0.000 0.818 170 A HN 0.796 nan 8.150 nan 0.000 0.443 171 I N 0.193 120.616 120.570 -0.245 0.000 2.286 171 I HA -0.218 3.945 4.170 -0.012 0.000 0.248 171 I C 2.351 178.421 176.117 -0.079 0.000 1.115 171 I CA 1.890 62.871 61.300 -0.531 0.000 1.392 171 I CB -1.175 36.312 38.000 -0.854 0.000 1.065 171 I HN 0.500 nan 8.210 nan 0.000 0.418 172 K N 0.466 121.002 120.400 0.227 0.000 2.074 172 K HA -0.294 4.019 4.320 -0.012 0.000 0.209 172 K C 2.301 179.036 176.600 0.225 0.000 1.048 172 K CA 1.908 58.382 56.287 0.312 0.000 0.926 172 K CB -0.333 32.326 32.500 0.265 0.000 0.713 172 K HN 0.251 nan 8.250 nan 0.000 0.444 173 H N -0.484 118.626 119.070 0.066 0.000 2.457 173 H HA -0.089 4.460 4.556 -0.012 0.000 0.297 173 H C 1.494 176.775 175.328 -0.079 0.000 1.092 173 H CA 1.967 58.007 56.048 -0.013 0.000 1.309 173 H CB -0.232 29.490 29.762 -0.066 0.000 1.382 173 H HN 0.261 nan 8.280 nan 0.000 0.535 174 F N -1.247 118.453 119.950 -0.417 0.000 2.075 174 F HA -0.244 4.276 4.527 -0.011 0.000 0.297 174 F C 1.814 177.121 175.800 -0.822 0.000 1.113 174 F CA 1.028 58.519 58.000 -0.849 0.000 1.218 174 F CB -0.367 37.982 39.000 -1.085 0.000 0.984 174 F HN 0.205 nan 8.300 nan 0.000 0.472 175 Y N -0.494 119.720 120.300 -0.142 0.000 2.263 175 Y HA -0.174 4.369 4.550 -0.011 0.000 0.292 175 Y C 2.388 178.271 175.900 -0.028 0.000 1.130 175 Y CA 1.387 59.471 58.100 -0.027 0.000 1.179 175 Y CB -0.529 37.870 38.460 -0.103 0.000 0.998 175 Y HN 0.092 nan 8.280 nan 0.000 0.532 176 E N -0.215 120.031 120.200 0.078 0.000 2.158 176 E HA -0.143 4.200 4.350 -0.012 0.000 0.191 176 E C 1.953 178.500 176.600 -0.088 0.000 0.982 176 E CA 0.833 57.243 56.400 0.016 0.000 0.823 176 E CB 0.308 30.024 29.700 0.028 0.000 0.766 176 E HN 0.149 nan 8.360 nan 0.000 0.468 177 K N -0.440 119.797 120.400 -0.270 0.000 2.625 177 K HA 0.123 4.436 4.320 -0.012 0.000 0.202 177 K C 2.145 178.561 176.600 -0.307 0.000 1.412 177 K CA -0.007 56.082 56.287 -0.330 0.000 0.989 177 K CB -0.235 31.915 32.500 -0.583 0.000 1.682 177 K HN 0.093 nan 8.250 nan 0.000 0.496 178 L N 0.708 121.632 121.223 -0.498 0.000 2.013 178 L HA -0.134 4.199 4.340 -0.012 0.000 0.212 178 L C 2.323 179.087 176.870 -0.176 0.000 1.073 178 L CA 1.786 56.364 54.840 -0.436 0.000 0.753 178 L CB -0.633 40.966 42.059 -0.767 0.000 0.890 178 L HN 0.106 nan 8.230 nan 0.000 0.432 179 F N 0.225 120.131 119.950 -0.073 0.000 2.641 179 F HA -0.121 4.398 4.527 -0.012 0.000 0.298 179 F C 2.186 178.069 175.800 0.139 0.000 1.146 179 F CA 0.513 58.574 58.000 0.101 0.000 1.464 179 F CB -0.069 39.007 39.000 0.127 0.000 1.101 179 F HN 0.075 nan 8.300 nan 0.000 0.585 180 K N -0.076 120.441 120.400 0.196 0.000 2.361 180 K HA 0.126 4.439 4.320 -0.012 0.000 0.194 180 K C 1.673 178.299 176.600 0.042 0.000 1.032 180 K CA 0.113 56.466 56.287 0.109 0.000 1.048 180 K CB 0.260 32.803 32.500 0.071 0.000 0.842 180 K HN 0.318 nan 8.250 nan 0.000 0.526 181 L N 1.336 122.578 121.223 0.032 0.000 2.109 181 L HA -0.110 4.223 4.340 -0.012 0.000 0.207 181 L C 2.579 179.450 176.870 0.001 0.000 1.086 181 L CA 0.966 55.809 54.840 0.006 0.000 0.760 181 L CB -0.401 41.652 42.059 -0.009 0.000 0.910 181 L HN 0.131 nan 8.230 nan 0.000 0.437 182 K N 0.667 121.061 120.400 -0.010 0.000 2.032 182 K HA -0.224 4.089 4.320 -0.012 0.000 0.209 182 K C 1.273 177.823 176.600 -0.082 0.000 1.048 182 K CA 1.823 58.065 56.287 -0.075 0.000 0.927 182 K CB -0.194 32.156 32.500 -0.251 0.000 0.712 182 K HN 0.256 nan 8.250 nan 0.000 0.441 183 D N 0.847 121.194 120.400 -0.089 0.000 2.392 183 D HA 0.000 4.633 4.640 -0.012 0.000 0.228 183 D C 0.852 177.140 176.300 -0.021 0.000 1.003 183 D CA 0.396 54.359 54.000 -0.061 0.000 0.917 183 D CB 0.086 40.853 40.800 -0.054 0.000 0.890 183 D HN 0.208 nan 8.370 nan 0.000 0.532 187 T N 0.033 114.616 114.554 0.048 0.000 2.904 187 T HA 0.266 4.609 4.350 -0.012 0.000 0.290 187 T C -1.802 172.880 174.700 -0.030 0.000 1.018 187 T CA -1.164 60.930 62.100 -0.010 0.000 1.075 187 T CB 1.827 70.733 68.868 0.064 0.000 0.986 187 T HN 0.068 nan 8.240 nan 0.000 0.523 188 P HA -0.028 nan 4.420 nan 0.000 0.218 188 P C 1.542 178.844 177.300 0.003 0.000 1.149 188 P CA 0.923 64.006 63.100 -0.028 0.000 0.817 188 P CB -0.119 31.561 31.700 -0.032 0.000 0.785 189 T N -0.736 113.830 114.554 0.020 0.000 2.777 189 T HA -0.079 4.264 4.350 -0.012 0.000 0.266 189 T C 1.916 176.662 174.700 0.077 0.000 1.040 189 T CA 1.507 63.642 62.100 0.060 0.000 1.141 189 T CB -0.874 68.033 68.868 0.066 0.000 0.868 189 T HN 0.034 nan 8.240 nan 0.000 0.444 190 A N 1.912 124.767 122.820 0.059 0.000 1.930 190 A HA -0.098 4.215 4.320 -0.012 0.000 0.217 190 A C 2.245 179.846 177.584 0.029 0.000 1.175 190 A CA 1.419 53.485 52.037 0.049 0.000 0.627 190 A CB -0.406 18.623 19.000 0.049 0.000 0.815 190 A HN 0.457 nan 8.150 nan 0.000 0.443 191 K N -0.377 120.032 120.400 0.016 0.000 2.063 191 K HA -0.183 4.130 4.320 -0.012 0.000 0.208 191 K C 2.140 178.745 176.600 0.008 0.000 1.048 191 K CA 1.726 58.012 56.287 -0.001 0.000 0.928 191 K CB -0.156 32.333 32.500 -0.018 0.000 0.713 191 K HN 0.274 nan 8.250 nan 0.000 0.442 192 K N 1.235 121.647 120.400 0.021 0.000 2.009 192 K HA -0.081 4.232 4.320 -0.012 0.000 0.210 192 K C 1.936 178.555 176.600 0.032 0.000 1.049 192 K CA 1.223 57.529 56.287 0.031 0.000 0.929 192 K CB -0.216 32.312 32.500 0.047 0.000 0.714 192 K HN 0.039 nan 8.250 nan 0.000 0.440 193 L N -0.369 120.873 121.223 0.031 0.000 2.083 193 L HA -0.155 4.178 4.340 -0.012 0.000 0.209 193 L C 2.376 179.254 176.870 0.013 0.000 1.083 193 L CA 1.254 56.095 54.840 0.003 0.000 0.752 193 L CB -0.561 41.483 42.059 -0.026 0.000 0.899 193 L HN 0.226 nan 8.230 nan 0.000 0.433 194 A N -0.079 122.754 122.820 0.022 0.000 1.930 194 A HA -0.195 4.118 4.320 -0.012 0.000 0.217 194 A C 2.163 179.791 177.584 0.073 0.000 1.175 194 A CA 1.441 53.500 52.037 0.037 0.000 0.627 194 A CB -0.361 18.648 19.000 0.015 0.000 0.815 194 A HN 0.451 nan 8.150 nan 0.000 0.443 195 E N -0.536 119.696 120.200 0.053 0.000 2.110 195 E HA -0.215 4.128 4.350 -0.012 0.000 0.193 195 E C 2.044 178.725 176.600 0.134 0.000 0.988 195 E CA 1.153 57.603 56.400 0.082 0.000 0.804 195 E CB -0.131 29.595 29.700 0.044 0.000 0.745 195 E HN 0.801 nan 8.360 nan 0.000 0.458 196 E N 1.198 121.457 120.200 0.097 0.000 2.031 196 E HA -0.207 4.136 4.350 -0.012 0.000 0.193 196 E C 2.099 178.790 176.600 0.152 0.000 0.994 196 E CA 0.977 57.440 56.400 0.105 0.000 0.800 196 E CB 0.097 29.831 29.700 0.056 0.000 0.752 196 E HN 0.134 nan 8.360 nan 0.000 0.447 197 R N -0.854 119.719 120.500 0.123 0.000 2.115 197 R HA -0.137 4.196 4.340 -0.012 0.000 0.230 197 R C 2.440 178.875 176.300 0.226 0.000 1.111 197 R CA 1.434 57.618 56.100 0.140 0.000 0.976 197 R CB -0.454 29.880 30.300 0.057 0.000 0.870 197 R HN 0.338 nan 8.270 nan 0.000 0.445 198 H N 1.085 120.227 119.070 0.120 0.000 2.326 198 H HA -0.125 4.424 4.556 -0.011 0.000 0.301 198 H C 2.247 177.672 175.328 0.162 0.000 1.081 198 H CA 2.039 58.172 56.048 0.141 0.000 1.334 198 H CB 0.024 29.841 29.762 0.092 0.000 1.385 198 H HN 0.165 nan 8.280 nan 0.000 0.504 199 Q N -0.655 119.257 119.800 0.187 0.000 2.135 199 Q HA -0.155 4.178 4.340 -0.012 0.000 0.204 199 Q C 0.711 176.773 176.000 0.102 0.000 0.981 199 Q CA 0.943 56.807 55.803 0.101 0.000 0.856 199 Q CB -0.246 28.570 28.738 0.130 0.000 0.902 199 Q HN 0.404 nan 8.270 nan 0.000 0.425 203 Q N 0.558 120.316 119.800 -0.070 0.000 2.096 203 Q HA -0.217 4.115 4.340 -0.012 0.000 0.204 203 Q C 2.087 178.005 176.000 -0.138 0.000 0.982 203 Q CA 2.565 58.286 55.803 -0.137 0.000 0.850 203 Q CB -0.135 28.457 28.738 -0.243 0.000 0.901 203 Q HN 0.598 nan 8.270 nan 0.000 0.422 204 Y N 0.750 120.908 120.300 -0.237 0.000 2.200 204 Y HA -0.197 4.346 4.550 -0.012 0.000 0.290 204 Y C 1.893 177.827 175.900 0.057 0.000 1.137 204 Y CA 1.113 59.158 58.100 -0.092 0.000 1.163 204 Y CB -0.123 38.347 38.460 0.016 0.000 0.988 204 Y HN 0.077 nan 8.280 nan 0.000 0.518 205 L N 0.395 121.725 121.223 0.178 0.000 2.017 205 L HA -0.259 4.074 4.340 -0.012 0.000 0.208 205 L C 2.488 179.351 176.870 -0.012 0.000 1.073 205 L CA 2.064 56.931 54.840 0.044 0.000 0.745 205 L CB -0.498 41.629 42.059 0.114 0.000 0.894 205 L HN 0.264 nan 8.230 nan 0.000 0.432 206 K N -0.559 119.832 120.400 -0.015 0.000 2.097 206 K HA -0.288 4.025 4.320 -0.012 0.000 0.206 206 K C 2.099 178.678 176.600 -0.034 0.000 1.049 206 K CA 1.784 58.062 56.287 -0.015 0.000 0.933 206 K CB 0.038 32.525 32.500 -0.022 0.000 0.717 206 K HN 0.227 nan 8.250 nan 0.000 0.442 207 Q N 0.086 119.825 119.800 -0.101 0.000 2.079 207 Q HA -0.086 4.247 4.340 -0.012 0.000 0.200 207 Q C 0.603 176.522 176.000 -0.135 0.000 0.974 207 Q CA 1.006 56.732 55.803 -0.129 0.000 0.840 207 Q CB -0.228 28.392 28.738 -0.196 0.000 0.898 207 Q HN 0.246 nan 8.270 nan 0.000 0.430 211 E N 0.872 121.093 120.200 0.034 0.000 2.086 211 E HA 0.065 4.408 4.350 -0.012 0.000 0.190 211 E C 1.568 178.182 176.600 0.023 0.000 0.975 211 E CA 0.762 57.154 56.400 -0.014 0.000 0.813 211 E CB -0.148 29.452 29.700 -0.167 0.000 0.768 211 E HN 0.642 nan 8.360 nan 0.000 0.457 212 W N 2.218 123.387 121.300 -0.218 0.000 2.338 212 W HA -0.135 4.518 4.660 -0.011 0.000 0.304 212 W C 0.553 177.083 176.519 0.017 0.000 1.212 212 W CA 1.459 58.720 57.345 -0.141 0.000 1.264 212 W CB -0.073 29.306 29.460 -0.135 0.000 1.142 212 W HN 0.025 nan 8.180 nan 0.000 0.512 213 N N -0.485 118.376 118.700 0.268 0.000 2.251 213 N HA -0.003 4.730 4.740 -0.012 0.000 0.217 213 N C -0.262 175.307 175.510 0.098 0.000 1.124 213 N CA -0.550 52.607 53.050 0.178 0.000 0.843 213 N CB -0.292 38.323 38.487 0.213 0.000 1.024 213 N HN -0.148 nan 8.380 nan 0.000 0.501 214 F N 2.347 122.284 119.950 -0.022 0.000 2.590 214 F HA -0.084 4.436 4.527 -0.012 0.000 0.389 214 F C 1.155 176.932 175.800 -0.038 0.000 1.049 214 F CA 0.165 58.145 58.000 -0.034 0.000 1.199 214 F CB 0.110 39.076 39.000 -0.056 0.000 1.058 214 F HN 0.176 nan 8.300 nan 0.000 0.556 215 N N 2.872 121.145 118.700 -0.711 0.000 2.693 215 N HA -0.316 4.417 4.740 -0.012 0.000 0.249 215 N C -0.587 174.810 175.510 -0.189 0.000 1.119 215 N CA 1.259 54.018 53.050 -0.484 0.000 0.717 215 N CB -0.745 37.448 38.487 -0.489 0.000 1.071 215 N HN 0.703 nan 8.380 nan 0.000 0.555 216 K N 0.476 120.803 120.400 -0.122 0.000 2.213 216 K HA 0.396 4.709 4.320 -0.012 0.000 0.270 216 K C -0.580 175.997 176.600 -0.039 0.000 1.002 216 K CA -0.476 55.778 56.287 -0.054 0.000 0.868 216 K CB 0.887 33.377 32.500 -0.017 0.000 1.093 216 K HN 0.206 nan 8.250 nan 0.000 0.454 217 E N 0.000 120.181 120.200 -0.032 0.000 2.725 217 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 217 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 217 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440