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 3erx_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATHEVHMLNK GESGAMVFEP AFVRAEPGDV INFVPTDKSH NVEAIKEILP DATA SEQUENCE EGVESFKSKI NESYTLTVTE PGLYGVKCTP HFGMGMVGLV QVGDAPENLD DATA SEQUENCE AAKTAKMPKK ARERMDAELA QVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.449 177.584 -0.225 0.000 1.274 1 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 1 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 2 T N -0.560 113.816 114.554 -0.298 0.000 2.922 2 T HA 0.802 5.153 4.350 0.001 0.000 0.285 2 T C -0.240 174.118 174.700 -0.571 0.000 1.005 2 T CA -0.170 61.759 62.100 -0.286 0.000 1.061 2 T CB 0.844 69.609 68.868 -0.172 0.000 1.007 2 T HN 0.769 nan 8.240 nan 0.000 0.502 3 H N -0.762 118.228 119.070 -0.135 0.000 2.928 3 H HA 0.689 5.246 4.556 0.000 0.000 0.371 3 H C -0.839 174.382 175.328 -0.178 0.000 1.186 3 H CA -0.849 55.106 56.048 -0.155 0.000 1.134 3 H CB 1.864 31.508 29.762 -0.197 0.000 1.824 3 H HN 0.833 nan 8.280 nan 0.000 0.554 4 E N 1.605 121.781 120.200 -0.040 0.000 2.256 4 E HA 0.556 4.906 4.350 0.001 0.000 0.268 4 E C -1.627 174.919 176.600 -0.089 0.000 0.877 4 E CA -0.805 55.559 56.400 -0.060 0.000 0.757 4 E CB 1.767 31.489 29.700 0.036 0.000 1.183 4 E HN 0.321 nan 8.360 nan 0.000 0.418 5 V N 4.484 124.322 119.914 -0.126 0.000 2.531 5 V HA 0.304 4.424 4.120 0.001 0.000 0.301 5 V C -0.635 175.628 176.094 0.282 0.000 1.034 5 V CA -0.710 61.571 62.300 -0.032 0.000 0.865 5 V CB 1.645 33.297 31.823 -0.285 0.000 0.995 5 V HN 0.734 nan 8.190 nan 0.000 0.424 6 H N 4.845 123.978 119.070 0.105 0.000 2.502 6 H HA 0.498 5.055 4.556 0.000 0.000 0.327 6 H C -0.447 174.962 175.328 0.136 0.000 1.099 6 H CA -0.715 55.400 56.048 0.111 0.000 1.323 6 H CB 1.475 31.270 29.762 0.056 0.000 1.450 6 H HN 0.467 nan 8.280 nan 0.000 0.502 7 M N 4.821 124.528 119.600 0.179 0.000 2.080 7 M HA 0.294 4.775 4.480 0.001 0.000 0.350 7 M C -0.989 175.139 176.300 -0.285 0.000 1.173 7 M CA -0.185 55.044 55.300 -0.118 0.000 1.052 7 M CB 0.842 33.435 32.600 -0.013 0.000 1.577 7 M HN 0.290 nan 8.290 nan 0.000 0.455 8 L N 2.600 123.549 121.223 -0.456 0.000 2.381 8 L HA 0.452 4.792 4.340 0.001 0.000 0.268 8 L C 0.757 177.494 176.870 -0.223 0.000 0.997 8 L CA -0.843 53.863 54.840 -0.224 0.000 0.818 8 L CB 1.909 43.925 42.059 -0.071 0.000 1.310 8 L HN 0.596 nan 8.230 nan 0.000 0.416 9 N N 1.595 120.333 118.700 0.064 0.000 2.188 9 N HA -0.088 4.652 4.740 0.001 0.000 0.184 9 N C -0.214 175.286 175.510 -0.017 0.000 1.018 9 N CA 1.130 54.226 53.050 0.076 0.000 0.858 9 N CB 0.022 38.559 38.487 0.084 0.000 0.989 9 N HN 0.590 nan 8.380 nan 0.000 0.426 10 K N -1.758 118.635 120.400 -0.012 0.000 2.562 10 K HA 0.690 5.010 4.320 0.001 0.000 0.267 10 K C -0.585 176.013 176.600 -0.004 0.000 0.938 10 K CA -1.024 55.254 56.287 -0.015 0.000 0.840 10 K CB 2.005 34.501 32.500 -0.006 0.000 1.390 10 K HN -0.024 nan 8.250 nan 0.000 0.428 11 G N 0.489 109.287 108.800 -0.002 0.000 2.827 11 G HA2 0.225 4.185 3.960 0.001 0.000 0.296 11 G HA3 0.225 4.185 3.960 0.001 0.000 0.296 11 G C -0.257 174.648 174.900 0.009 0.000 1.362 11 G CA -0.611 44.495 45.100 0.009 0.000 0.809 11 G HN 0.498 nan 8.290 nan 0.000 0.522 12 E N 0.188 120.395 120.200 0.012 0.000 2.160 12 E HA -0.154 4.197 4.350 0.001 0.000 0.195 12 E C 2.609 179.216 176.600 0.012 0.000 0.991 12 E CA 1.699 58.106 56.400 0.011 0.000 0.810 12 E CB -0.151 29.556 29.700 0.011 0.000 0.742 12 E HN 0.451 nan 8.360 nan 0.000 0.466 13 S N -0.738 114.972 115.700 0.016 0.000 2.603 13 S HA 0.274 4.744 4.470 0.001 0.000 0.220 13 S C 1.023 175.633 174.600 0.016 0.000 0.967 13 S CA 0.420 58.633 58.200 0.022 0.000 0.920 13 S CB 0.396 63.618 63.200 0.036 0.000 0.773 13 S HN 0.342 nan 8.310 nan 0.000 0.529 14 G N 0.452 109.257 108.800 0.007 0.000 2.318 14 G HA2 0.374 4.334 3.960 0.001 0.000 0.367 14 G HA3 0.374 4.334 3.960 0.001 0.000 0.367 14 G C -0.679 174.213 174.900 -0.014 0.000 1.260 14 G CA -0.564 44.536 45.100 -0.000 0.000 1.055 14 G HN 1.073 nan 8.290 nan 0.000 0.484 15 A N -0.641 122.167 122.820 -0.021 0.000 2.309 15 A HA 0.753 5.073 4.320 0.001 0.000 0.298 15 A C 0.853 178.396 177.584 -0.069 0.000 1.165 15 A CA 0.575 52.586 52.037 -0.043 0.000 0.821 15 A CB 0.250 19.226 19.000 -0.040 0.000 1.102 15 A HN 2.059 nan 8.150 nan 0.000 0.500 16 M N 0.345 119.876 119.600 -0.115 0.000 3.355 16 M HA -0.135 4.345 4.480 0.001 0.000 0.169 16 M C -0.300 175.901 176.300 -0.166 0.000 1.360 16 M CA 0.660 55.853 55.300 -0.178 0.000 0.874 16 M CB -3.048 29.424 32.600 -0.213 0.000 1.274 16 M HN 1.372 nan 8.290 nan 0.000 0.621 17 V N -1.214 118.566 119.914 -0.224 0.000 2.876 17 V HA 0.858 4.978 4.120 0.001 0.000 0.312 17 V C -0.233 175.717 176.094 -0.239 0.000 1.085 17 V CA -1.145 61.066 62.300 -0.149 0.000 0.945 17 V CB 2.591 34.397 31.823 -0.028 0.000 1.017 17 V HN 0.265 nan 8.190 nan 0.000 0.428 18 F N 1.372 121.352 119.950 0.050 0.000 2.410 18 F HA 0.626 5.154 4.527 0.001 0.000 0.348 18 F C 0.772 176.613 175.800 0.068 0.000 1.106 18 F CA -0.017 58.038 58.000 0.090 0.000 1.163 18 F CB 1.128 40.226 39.000 0.164 0.000 1.129 18 F HN 0.605 nan 8.300 nan 0.000 0.516 19 E N 5.149 125.484 120.200 0.224 0.000 2.241 19 E HA 0.270 4.621 4.350 0.001 0.000 0.263 19 E C -2.542 174.059 176.600 0.001 0.000 0.882 19 E CA -2.199 54.258 56.400 0.094 0.000 0.769 19 E CB 2.217 31.937 29.700 0.034 0.000 1.185 19 E HN 0.229 nan 8.360 nan 0.000 0.415 20 P HA 0.009 nan 4.420 nan 0.000 0.272 20 P C -0.149 177.224 177.300 0.122 0.000 1.230 20 P CA 0.024 63.154 63.100 0.049 0.000 0.788 20 P CB 1.159 32.876 31.700 0.027 0.000 0.949 21 A N 1.637 124.556 122.820 0.164 0.000 2.178 21 A HA 0.160 4.480 4.320 0.001 0.000 0.211 21 A C 0.404 178.123 177.584 0.224 0.000 1.157 21 A CA 0.422 52.587 52.037 0.214 0.000 0.780 21 A CB -0.556 18.571 19.000 0.212 0.000 0.828 21 A HN 0.541 nan 8.150 nan 0.000 0.476 22 F N -0.398 119.571 119.950 0.031 0.000 2.547 22 F HA 0.599 5.126 4.527 0.000 0.000 0.316 22 F C -1.119 174.664 175.800 -0.028 0.000 1.121 22 F CA -1.053 56.951 58.000 0.007 0.000 0.911 22 F CB 1.971 40.979 39.000 0.013 0.000 1.179 22 F HN -0.192 nan 8.300 nan 0.000 0.443 23 V N 5.677 125.115 119.914 -0.793 0.000 2.588 23 V HA 0.556 4.677 4.120 0.001 0.000 0.304 23 V C -0.920 174.613 176.094 -0.934 0.000 1.042 23 V CA -0.840 61.069 62.300 -0.652 0.000 0.877 23 V CB 1.846 33.369 31.823 -0.501 0.000 0.996 23 V HN 0.649 nan 8.190 nan 0.000 0.425 24 R N 3.492 123.655 120.500 -0.562 0.000 2.265 24 R HA 0.822 5.162 4.340 0.001 0.000 0.328 24 R C -0.479 175.623 176.300 -0.331 0.000 0.969 24 R CA 0.174 56.063 56.100 -0.351 0.000 0.832 24 R CB 1.079 31.367 30.300 -0.019 0.000 1.139 24 R HN 0.936 nan 8.270 nan 0.000 0.457 25 A N 2.931 125.553 122.820 -0.330 0.000 2.483 25 A HA 0.823 5.144 4.320 0.001 0.000 0.286 25 A C -1.199 176.334 177.584 -0.086 0.000 1.207 25 A CA -0.704 51.165 52.037 -0.281 0.000 0.764 25 A CB 1.344 20.052 19.000 -0.487 0.000 1.341 25 A HN 0.622 nan 8.150 nan 0.000 0.428 26 E N -0.196 119.994 120.200 -0.017 0.000 2.336 26 E HA 0.478 4.828 4.350 0.001 0.000 0.267 26 E C -2.801 173.798 176.600 -0.001 0.000 0.906 26 E CA -2.044 54.358 56.400 0.003 0.000 0.781 26 E CB 1.291 31.004 29.700 0.023 0.000 1.261 26 E HN 0.262 nan 8.360 nan 0.000 0.436 27 P HA 0.025 nan 4.420 nan 0.000 0.262 27 P C 0.697 178.000 177.300 0.004 0.000 1.182 27 P CA 1.326 64.434 63.100 0.014 0.000 0.761 27 P CB 0.301 32.017 31.700 0.027 0.000 0.795 28 G N 1.890 110.687 108.800 -0.005 0.000 2.213 28 G HA2 -0.186 3.774 3.960 0.001 0.000 0.236 28 G HA3 -0.186 3.774 3.960 0.001 0.000 0.236 28 G C 0.076 174.964 174.900 -0.020 0.000 0.991 28 G CA -0.290 44.803 45.100 -0.012 0.000 0.629 28 G HN 0.489 nan 8.290 nan 0.000 0.517 29 D N 0.378 120.770 120.400 -0.013 0.000 2.368 29 D HA 0.480 5.120 4.640 0.001 0.000 0.240 29 D C 0.938 177.222 176.300 -0.026 0.000 1.169 29 D CA 0.749 54.756 54.000 0.011 0.000 0.906 29 D CB 1.670 42.537 40.800 0.111 0.000 1.187 29 D HN 0.982 nan 8.370 nan 0.000 0.435 30 V N -1.311 118.595 119.914 -0.013 0.000 2.715 30 V HA 0.681 4.801 4.120 0.001 0.000 0.310 30 V C -0.353 175.725 176.094 -0.026 0.000 1.054 30 V CA -0.898 61.368 62.300 -0.058 0.000 0.928 30 V CB 1.558 33.330 31.823 -0.086 0.000 1.007 30 V HN 0.287 nan 8.190 nan 0.000 0.437 31 I N 3.408 123.916 120.570 -0.104 0.000 2.410 31 I HA 0.441 4.612 4.170 0.001 0.000 0.286 31 I C -0.147 175.835 176.117 -0.226 0.000 1.009 31 I CA -0.100 61.088 61.300 -0.188 0.000 1.111 31 I CB 1.380 39.195 38.000 -0.307 0.000 1.262 31 I HN 0.695 nan 8.210 nan 0.000 0.443 32 N N 5.864 124.425 118.700 -0.231 0.000 2.419 32 N HA 0.468 5.208 4.740 0.001 0.000 0.264 32 N C -1.264 174.109 175.510 -0.227 0.000 1.031 32 N CA -0.358 52.611 53.050 -0.136 0.000 0.951 32 N CB 0.757 39.203 38.487 -0.068 0.000 1.101 32 N HN 0.316 nan 8.380 nan 0.000 0.488 33 F N 1.819 121.833 119.950 0.106 0.000 2.405 33 F HA 0.358 4.885 4.527 0.000 0.000 0.355 33 F C 0.057 175.952 175.800 0.158 0.000 1.121 33 F CA -0.821 57.285 58.000 0.176 0.000 1.112 33 F CB 0.907 40.050 39.000 0.238 0.000 1.126 33 F HN 0.073 nan 8.300 nan 0.000 0.481 34 V N 5.578 125.648 119.914 0.260 0.000 2.417 34 V HA 0.340 4.460 4.120 0.001 0.000 0.291 34 V C -2.053 174.107 176.094 0.111 0.000 1.024 34 V CA -1.884 60.486 62.300 0.117 0.000 0.861 34 V CB 1.863 33.667 31.823 -0.031 0.000 0.985 34 V HN 0.476 nan 8.190 nan 0.000 0.436 35 P HA 0.132 nan 4.420 nan 0.000 0.237 35 P C 0.826 178.159 177.300 0.055 0.000 1.788 35 P CA -0.019 63.151 63.100 0.115 0.000 1.061 35 P CB 0.327 32.097 31.700 0.116 0.000 1.967 36 T N -0.766 113.794 114.554 0.009 0.000 2.788 36 T HA -0.052 4.298 4.350 0.001 0.000 0.268 36 T C 0.702 175.423 174.700 0.036 0.000 1.044 36 T CA 1.382 63.459 62.100 -0.038 0.000 1.139 36 T CB -0.169 68.645 68.868 -0.091 0.000 0.867 36 T HN 0.355 nan 8.240 nan 0.000 0.454 37 D N 0.376 120.839 120.400 0.105 0.000 2.350 37 D HA 0.407 5.047 4.640 0.001 0.000 0.238 37 D C -0.185 176.229 176.300 0.191 0.000 0.989 37 D CA -0.578 53.508 54.000 0.144 0.000 0.921 37 D CB 1.571 42.486 40.800 0.193 0.000 1.297 37 D HN 0.074 nan 8.370 nan 0.000 0.490 38 K N -0.202 120.253 120.400 0.092 0.000 2.180 38 K HA 0.255 4.575 4.320 0.001 0.000 0.251 38 K C 0.586 177.122 176.600 -0.105 0.000 1.014 38 K CA 0.176 56.483 56.287 0.032 0.000 0.913 38 K CB 0.729 33.232 32.500 0.006 0.000 1.008 38 K HN 0.632 nan 8.250 nan 0.000 0.490 39 S N -1.214 114.388 115.700 -0.164 0.000 2.289 39 S HA -0.115 4.355 4.470 0.001 0.000 0.257 39 S C -0.342 174.028 174.600 -0.384 0.000 1.347 39 S CA 0.021 58.047 58.200 -0.291 0.000 1.191 39 S CB -1.550 61.484 63.200 -0.276 0.000 1.486 39 S HN 0.715 nan 8.310 nan 0.000 0.655 40 H N 2.552 121.666 119.070 0.073 0.000 2.616 40 H HA 0.850 5.406 4.556 0.000 0.000 0.353 40 H C 0.491 175.843 175.328 0.041 0.000 1.170 40 H CA 0.171 56.254 56.048 0.058 0.000 1.212 40 H CB 1.426 31.223 29.762 0.059 0.000 1.653 40 H HN 0.680 nan 8.280 nan 0.000 0.537 41 N N -0.330 118.471 118.700 0.169 0.000 3.316 41 N HA 0.341 5.082 4.740 0.001 0.000 0.300 41 N C -1.622 173.974 175.510 0.142 0.000 1.567 41 N CA -0.723 52.396 53.050 0.116 0.000 0.821 41 N CB 1.896 40.395 38.487 0.020 0.000 1.748 41 N HN 0.351 nan 8.380 nan 0.000 0.603 42 V N -0.840 119.075 119.914 0.002 0.000 2.638 42 V HA 0.607 4.728 4.120 0.001 0.000 0.306 42 V C -1.202 174.766 176.094 -0.210 0.000 1.052 42 V CA -0.425 61.804 62.300 -0.119 0.000 0.885 42 V CB 1.365 32.874 31.823 -0.523 0.000 0.999 42 V HN 0.889 nan 8.190 nan 0.000 0.424 43 E N 4.781 124.831 120.200 -0.250 0.000 2.314 43 E HA 0.753 5.103 4.350 0.001 0.000 0.272 43 E C -0.581 175.641 176.600 -0.630 0.000 0.884 43 E CA -0.695 55.454 56.400 -0.419 0.000 0.753 43 E CB 2.199 31.702 29.700 -0.328 0.000 1.213 43 E HN 1.036 nan 8.360 nan 0.000 0.432 44 A N 4.487 126.631 122.820 -1.127 0.000 2.511 44 A HA 0.231 4.552 4.320 0.001 0.000 0.242 44 A C 0.088 177.368 177.584 -0.506 0.000 1.069 44 A CA 0.017 51.477 52.037 -0.962 0.000 0.763 44 A CB -0.079 18.230 19.000 -1.153 0.000 1.001 44 A HN 0.625 nan 8.150 nan 0.000 0.498 45 I N 3.359 123.729 120.570 -0.333 0.000 2.308 45 I HA 0.044 4.214 4.170 0.001 0.000 0.293 45 I C 1.164 177.177 176.117 -0.173 0.000 1.078 45 I CA -0.076 61.086 61.300 -0.229 0.000 1.292 45 I CB 0.796 38.726 38.000 -0.117 0.000 1.423 45 I HN 0.848 nan 8.210 nan 0.000 0.493 46 K N 3.710 124.009 120.400 -0.168 0.000 2.113 46 K HA -0.167 4.153 4.320 0.001 0.000 0.208 46 K C 1.329 177.876 176.600 -0.088 0.000 1.047 46 K CA 1.231 57.438 56.287 -0.133 0.000 0.928 46 K CB 0.116 32.550 32.500 -0.111 0.000 0.716 46 K HN 0.530 nan 8.250 nan 0.000 0.446 47 E N 0.158 120.324 120.200 -0.058 0.000 2.481 47 E HA 0.001 4.351 4.350 0.001 0.000 0.195 47 E C 0.268 176.848 176.600 -0.033 0.000 1.047 47 E CA 0.620 57.000 56.400 -0.034 0.000 0.867 47 E CB 0.276 29.972 29.700 -0.007 0.000 0.858 47 E HN 0.358 nan 8.360 nan 0.000 0.513 48 I N 1.521 122.064 120.570 -0.044 0.000 2.697 48 I HA 0.240 4.410 4.170 0.001 0.000 0.279 48 I C -0.855 175.210 176.117 -0.086 0.000 1.171 48 I CA -0.539 60.739 61.300 -0.038 0.000 1.135 48 I CB 0.703 38.707 38.000 0.006 0.000 1.445 48 I HN -0.177 nan 8.210 nan 0.000 0.541 49 L N 6.335 127.474 121.223 -0.139 0.000 2.565 49 L HA 0.611 4.952 4.340 0.001 0.000 0.261 49 L C -2.595 174.116 176.870 -0.264 0.000 0.932 49 L CA -1.267 53.422 54.840 -0.252 0.000 0.878 49 L CB 2.324 44.274 42.059 -0.181 0.000 1.333 49 L HN 0.043 nan 8.230 nan 0.000 0.409 50 P HA 0.172 nan 4.420 nan 0.000 0.271 50 P C -0.895 176.314 177.300 -0.151 0.000 1.233 50 P CA -0.353 62.597 63.100 -0.249 0.000 0.789 50 P CB 0.394 31.920 31.700 -0.290 0.000 0.951 51 E N 0.656 120.805 120.200 -0.086 0.000 2.413 51 E HA 0.177 4.528 4.350 0.001 0.000 0.263 51 E C 1.461 178.040 176.600 -0.034 0.000 1.015 51 E CA 1.192 57.562 56.400 -0.050 0.000 0.916 51 E CB -0.274 29.408 29.700 -0.031 0.000 0.947 51 E HN 0.794 nan 8.360 nan 0.000 0.440 52 G N 1.622 110.410 108.800 -0.019 0.000 2.162 52 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 52 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 52 G C 0.181 175.092 174.900 0.018 0.000 0.976 52 G CA 0.301 45.402 45.100 0.002 0.000 0.655 52 G HN 0.357 nan 8.290 nan 0.000 0.533 53 V N 1.613 121.531 119.914 0.005 0.000 2.383 53 V HA 0.423 4.543 4.120 0.001 0.000 0.275 53 V C 0.462 176.598 176.094 0.070 0.000 1.036 53 V CA -1.106 61.226 62.300 0.053 0.000 0.889 53 V CB 1.645 33.475 31.823 0.011 0.000 0.985 53 V HN 0.275 nan 8.190 nan 0.000 0.459 54 E N 2.287 122.556 120.200 0.115 0.000 2.392 54 E HA 0.148 4.498 4.350 0.001 0.000 0.264 54 E C 0.376 177.081 176.600 0.174 0.000 1.024 54 E CA 0.138 56.607 56.400 0.116 0.000 0.903 54 E CB 1.231 31.004 29.700 0.121 0.000 0.963 54 E HN 0.650 nan 8.360 nan 0.000 0.432 55 S N 1.854 117.592 115.700 0.064 0.000 2.589 55 S HA 0.415 4.885 4.470 0.001 0.000 0.265 55 S C -0.596 174.050 174.600 0.075 0.000 1.342 55 S CA -0.387 57.782 58.200 -0.052 0.000 1.005 55 S CB 0.082 63.201 63.200 -0.134 0.000 0.909 55 S HN 0.364 nan 8.310 nan 0.000 0.555 56 F N 0.070 119.977 119.950 -0.071 0.000 2.631 56 F HA 0.744 5.271 4.527 0.000 0.000 0.308 56 F C -0.797 174.863 175.800 -0.234 0.000 1.097 56 F CA -1.141 56.784 58.000 -0.125 0.000 0.952 56 F CB 1.567 40.504 39.000 -0.104 0.000 1.307 56 F HN 0.506 nan 8.300 nan 0.000 0.450 57 K N 2.256 122.606 120.400 -0.084 0.000 2.690 57 K HA 0.417 4.737 4.320 0.001 0.000 0.264 57 K C -1.155 175.356 176.600 -0.149 0.000 1.040 57 K CA -0.355 55.831 56.287 -0.168 0.000 0.946 57 K CB 1.692 34.106 32.500 -0.143 0.000 1.268 57 K HN 1.045 nan 8.250 nan 0.000 0.473 58 S N 2.824 118.387 115.700 -0.228 0.000 2.645 58 S HA 0.422 4.892 4.470 0.001 0.000 0.266 58 S C -0.086 174.497 174.600 -0.028 0.000 1.258 58 S CA -0.757 57.369 58.200 -0.124 0.000 0.990 58 S CB 1.009 64.128 63.200 -0.135 0.000 0.967 58 S HN 0.444 nan 8.310 nan 0.000 0.556 59 K N 1.049 121.467 120.400 0.030 0.000 2.174 59 K HA 0.342 4.662 4.320 0.001 0.000 0.275 59 K C 0.211 176.832 176.600 0.035 0.000 1.015 59 K CA -0.602 55.700 56.287 0.026 0.000 0.933 59 K CB 0.458 32.980 32.500 0.038 0.000 1.025 59 K HN 0.589 nan 8.250 nan 0.000 0.463 60 I N 3.294 123.872 120.570 0.014 0.000 2.845 60 I HA -0.216 3.954 4.170 0.001 0.000 0.296 60 I C 0.735 176.873 176.117 0.035 0.000 1.216 60 I CA 0.799 62.107 61.300 0.015 0.000 1.438 60 I CB -0.490 37.496 38.000 -0.023 0.000 1.342 60 I HN 0.683 nan 8.210 nan 0.000 0.577 61 N N 2.828 121.563 118.700 0.058 0.000 2.965 61 N HA -0.182 4.559 4.740 0.001 0.000 0.232 61 N C 0.023 175.580 175.510 0.078 0.000 0.913 61 N CA 1.015 54.103 53.050 0.064 0.000 0.981 61 N CB -0.791 37.716 38.487 0.034 0.000 1.077 61 N HN 0.694 nan 8.380 nan 0.000 0.589 62 E N 0.097 120.354 120.200 0.095 0.000 2.227 62 E HA 0.490 4.840 4.350 0.001 0.000 0.268 62 E C -0.234 176.455 176.600 0.148 0.000 0.990 62 E CA -0.548 55.916 56.400 0.106 0.000 0.856 62 E CB 1.088 30.851 29.700 0.106 0.000 1.159 62 E HN 0.011 nan 8.360 nan 0.000 0.401 63 S N 0.900 116.680 115.700 0.134 0.000 2.585 63 S HA 0.168 4.638 4.470 0.001 0.000 0.273 63 S C -1.021 173.719 174.600 0.234 0.000 1.339 63 S CA -0.127 58.171 58.200 0.164 0.000 1.028 63 S CB 0.223 63.479 63.200 0.092 0.000 0.906 63 S HN 0.371 nan 8.310 nan 0.000 0.528 64 Y N 0.928 121.317 120.300 0.148 0.000 2.421 64 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 64 Y C -0.636 175.350 175.900 0.143 0.000 0.996 64 Y CA -0.538 57.635 58.100 0.121 0.000 1.046 64 Y CB 1.523 40.044 38.460 0.103 0.000 1.226 64 Y HN 0.536 nan 8.280 nan 0.000 0.445 65 T N 7.675 121.860 114.554 -0.615 0.000 2.770 65 T HA 0.343 4.693 4.350 0.001 0.000 0.297 65 T C -1.234 173.075 174.700 -0.653 0.000 0.997 65 T CA -0.414 61.432 62.100 -0.423 0.000 0.949 65 T CB 0.495 69.191 68.868 -0.286 0.000 0.941 65 T HN 0.519 nan 8.240 nan 0.000 0.457 66 L N 4.482 125.535 121.223 -0.284 0.000 2.257 66 L HA 0.467 4.807 4.340 0.001 0.000 0.290 66 L C 0.038 176.785 176.870 -0.205 0.000 1.044 66 L CA 0.140 54.834 54.840 -0.245 0.000 0.810 66 L CB 0.776 42.789 42.059 -0.076 0.000 1.193 66 L HN 0.502 nan 8.230 nan 0.000 0.425 67 T N 5.239 119.679 114.554 -0.190 0.000 2.743 67 T HA 0.407 4.757 4.350 0.001 0.000 0.293 67 T C -0.244 174.387 174.700 -0.116 0.000 0.945 67 T CA -0.361 61.660 62.100 -0.130 0.000 1.030 67 T CB 0.706 69.518 68.868 -0.092 0.000 0.912 67 T HN 0.516 nan 8.240 nan 0.000 0.483 68 V N 2.596 122.419 119.914 -0.152 0.000 2.334 68 V HA 0.423 4.543 4.120 0.001 0.000 0.267 68 V C 0.695 176.778 176.094 -0.017 0.000 1.040 68 V CA -0.341 61.860 62.300 -0.165 0.000 0.866 68 V CB 0.534 32.094 31.823 -0.439 0.000 1.019 68 V HN 0.815 nan 8.190 nan 0.000 0.468 69 T N 2.573 117.172 114.554 0.074 0.000 3.021 69 T HA 0.156 4.506 4.350 0.001 0.000 0.245 69 T C 0.670 175.432 174.700 0.103 0.000 1.028 69 T CA 0.507 62.648 62.100 0.068 0.000 1.139 69 T CB 0.100 69.003 68.868 0.057 0.000 0.884 69 T HN 0.721 nan 8.240 nan 0.000 0.457 70 E N 2.628 122.933 120.200 0.175 0.000 2.283 70 E HA 0.282 4.632 4.350 0.001 0.000 0.278 70 E C -2.422 174.294 176.600 0.195 0.000 1.027 70 E CA -2.700 53.788 56.400 0.145 0.000 0.843 70 E CB 0.724 30.482 29.700 0.097 0.000 1.062 70 E HN 0.230 nan 8.360 nan 0.000 0.401 71 P HA 0.354 nan 4.420 nan 0.000 0.274 71 P C 0.147 177.508 177.300 0.100 0.000 1.231 71 P CA 0.000 63.172 63.100 0.119 0.000 0.790 71 P CB 1.061 32.801 31.700 0.067 0.000 0.951 72 G N 0.427 109.302 108.800 0.124 0.000 2.334 72 G HA2 0.053 4.013 3.960 0.001 0.000 0.315 72 G HA3 0.053 4.013 3.960 0.001 0.000 0.315 72 G C -1.737 173.243 174.900 0.134 0.000 1.284 72 G CA -0.922 44.218 45.100 0.068 0.000 0.985 72 G HN 0.486 nan 8.290 nan 0.000 0.504 73 L N 0.265 121.530 121.223 0.070 0.000 2.292 73 L HA 0.567 4.907 4.340 0.001 0.000 0.284 73 L C -0.674 176.250 176.870 0.091 0.000 1.065 73 L CA -0.652 54.267 54.840 0.133 0.000 0.806 73 L CB 1.158 43.276 42.059 0.099 0.000 1.175 73 L HN 0.543 nan 8.230 nan 0.000 0.431 74 Y N 1.169 121.483 120.300 0.024 0.000 2.334 74 Y HA 0.463 5.013 4.550 0.001 0.000 0.336 74 Y C 0.821 176.739 175.900 0.029 0.000 0.960 74 Y CA -0.857 57.270 58.100 0.045 0.000 1.164 74 Y CB 1.883 40.395 38.460 0.087 0.000 1.155 74 Y HN 0.613 nan 8.280 nan 0.000 0.478 75 G N 2.263 111.137 108.800 0.122 0.000 2.377 75 G HA2 0.529 4.489 3.960 0.001 0.000 0.299 75 G HA3 0.529 4.489 3.960 0.001 0.000 0.299 75 G C -0.770 174.127 174.900 -0.004 0.000 1.150 75 G CA -0.555 44.584 45.100 0.065 0.000 0.847 75 G HN 0.586 nan 8.290 nan 0.000 0.501 76 V N -0.309 119.574 119.914 -0.052 0.000 2.914 76 V HA 0.942 5.062 4.120 0.001 0.000 0.314 76 V C -0.569 175.453 176.094 -0.120 0.000 1.084 76 V CA -1.269 60.924 62.300 -0.178 0.000 0.963 76 V CB 1.832 33.464 31.823 -0.318 0.000 1.025 76 V HN 1.026 nan 8.190 nan 0.000 0.432 77 K N 2.090 122.413 120.400 -0.128 0.000 2.435 77 K HA 0.740 5.060 4.320 0.001 0.000 0.251 77 K C -1.143 175.558 176.600 0.167 0.000 0.954 77 K CA -0.572 55.734 56.287 0.031 0.000 0.820 77 K CB 1.983 34.197 32.500 -0.476 0.000 1.292 77 K HN 0.841 nan 8.250 nan 0.000 0.436 78 C N 2.738 122.220 119.300 0.304 0.000 2.347 78 C HA 0.246 4.707 4.460 0.001 0.000 0.353 78 C C 1.539 176.558 174.990 0.049 0.000 1.273 78 C CA -0.077 59.045 59.018 0.173 0.000 1.861 78 C CB -0.221 27.602 27.740 0.138 0.000 2.420 78 C HN 0.951 nan 8.230 nan 0.000 0.542 79 T N 6.230 120.758 114.554 -0.043 0.000 2.622 79 T HA -0.084 4.266 4.350 0.001 0.000 0.266 79 T C -0.621 174.049 174.700 -0.051 0.000 1.047 79 T CA 2.322 64.376 62.100 -0.077 0.000 1.159 79 T CB -1.024 67.785 68.868 -0.099 0.000 0.863 79 T HN 0.791 nan 8.240 nan 0.000 0.422 80 P HA -0.042 nan 4.420 nan 0.000 0.226 80 P C 0.338 177.512 177.300 -0.210 0.000 1.153 80 P CA 1.287 64.223 63.100 -0.272 0.000 0.777 80 P CB -0.189 31.193 31.700 -0.530 0.000 0.794 81 H N -3.095 116.040 119.070 0.108 0.000 2.592 81 H HA 0.175 4.732 4.556 0.001 0.000 0.279 81 H C 1.304 176.747 175.328 0.191 0.000 1.089 81 H CA -0.623 55.496 56.048 0.119 0.000 1.150 81 H CB -0.110 29.715 29.762 0.105 0.000 1.575 81 H HN -0.088 nan 8.280 nan 0.000 0.547 82 F N 1.762 121.775 119.950 0.105 0.000 2.095 82 F HA -0.128 4.400 4.527 0.000 0.000 0.298 82 F C 2.309 178.153 175.800 0.074 0.000 1.104 82 F CA 1.887 59.937 58.000 0.083 0.000 1.232 82 F CB -0.709 38.317 39.000 0.043 0.000 0.987 82 F HN 0.195 nan 8.300 nan 0.000 0.475 83 G N -0.328 108.511 108.800 0.065 0.000 2.443 83 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 83 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 83 G C 1.586 176.486 174.900 0.000 0.000 1.131 83 G CA 0.683 45.747 45.100 -0.060 0.000 0.775 83 G HN 0.403 nan 8.290 nan 0.000 0.547 84 M N 0.346 119.995 119.600 0.081 0.000 2.659 84 M HA 0.230 4.710 4.480 0.001 0.000 0.243 84 M C 1.721 178.058 176.300 0.061 0.000 1.111 84 M CA 0.749 56.088 55.300 0.065 0.000 1.070 84 M CB 0.430 33.075 32.600 0.075 0.000 1.525 84 M HN 0.314 nan 8.290 nan 0.000 0.517 85 G N 1.334 110.186 108.800 0.086 0.000 2.132 85 G HA2 -0.275 3.686 3.960 0.001 0.000 0.234 85 G HA3 -0.275 3.686 3.960 0.001 0.000 0.234 85 G C 0.152 175.153 174.900 0.169 0.000 0.989 85 G CA -0.186 44.974 45.100 0.101 0.000 0.676 85 G HN 0.492 nan 8.290 nan 0.000 0.522 86 M N 1.569 121.292 119.600 0.205 0.000 2.821 86 M HA 0.494 4.974 4.480 0.001 0.000 0.305 86 M C 0.478 177.023 176.300 0.408 0.000 1.466 86 M CA -0.235 55.168 55.300 0.171 0.000 1.526 86 M CB 0.014 32.637 32.600 0.038 0.000 1.321 86 M HN 0.613 nan 8.290 nan 0.000 0.492 87 V N 1.266 121.467 119.914 0.479 0.000 3.040 87 V HA 1.104 5.224 4.120 0.001 0.000 0.312 87 V C -0.323 176.041 176.094 0.451 0.000 1.115 87 V CA -0.520 62.074 62.300 0.490 0.000 0.998 87 V CB 1.558 33.589 31.823 0.347 0.000 1.042 87 V HN 0.653 nan 8.190 nan 0.000 0.433 88 G N 1.115 110.015 108.800 0.166 0.000 2.694 88 G HA2 0.757 4.717 3.960 0.001 0.000 0.290 88 G HA3 0.757 4.717 3.960 0.001 0.000 0.290 88 G C -2.139 172.791 174.900 0.050 0.000 1.386 88 G CA -0.873 44.259 45.100 0.054 0.000 0.872 88 G HN 1.238 nan 8.290 nan 0.000 0.475 89 L N 0.400 121.671 121.223 0.080 0.000 2.464 89 L HA 0.724 5.064 4.340 0.001 0.000 0.266 89 L C -1.083 175.741 176.870 -0.076 0.000 0.965 89 L CA -0.665 54.232 54.840 0.096 0.000 0.833 89 L CB 2.299 44.505 42.059 0.245 0.000 1.296 89 L HN 0.381 nan 8.230 nan 0.000 0.405 90 V N 4.476 124.347 119.914 -0.071 0.000 2.409 90 V HA 0.473 4.593 4.120 0.001 0.000 0.291 90 V C -0.295 175.716 176.094 -0.138 0.000 1.020 90 V CA -0.536 61.615 62.300 -0.249 0.000 0.848 90 V CB 1.423 33.109 31.823 -0.229 0.000 0.990 90 V HN 0.823 nan 8.190 nan 0.000 0.430 91 Q N 3.859 123.474 119.800 -0.308 0.000 2.303 91 Q HA 0.570 4.911 4.340 0.001 0.000 0.257 91 Q C -1.454 174.497 176.000 -0.081 0.000 0.941 91 Q CA -0.417 55.348 55.803 -0.064 0.000 0.931 91 Q CB 1.756 30.537 28.738 0.072 0.000 1.215 91 Q HN 0.621 nan 8.270 nan 0.000 0.437 92 V N 4.616 124.552 119.914 0.037 0.000 2.334 92 V HA 0.681 4.802 4.120 0.001 0.000 0.281 92 V C 0.477 176.603 176.094 0.054 0.000 1.016 92 V CA 0.297 62.610 62.300 0.022 0.000 0.832 92 V CB 0.409 32.284 31.823 0.087 0.000 0.999 92 V HN 1.058 nan 8.190 nan 0.000 0.439 93 G N 4.305 113.122 108.800 0.028 0.000 2.795 93 G HA2 -0.136 3.824 3.960 0.001 0.000 0.664 93 G HA3 -0.136 3.824 3.960 0.001 0.000 0.664 93 G C -0.633 174.296 174.900 0.048 0.000 1.381 93 G CA -0.136 44.987 45.100 0.038 0.000 0.853 93 G HN 0.867 nan 8.290 nan 0.000 0.545 94 D N 0.063 120.489 120.400 0.043 0.000 2.358 94 D HA 0.625 5.266 4.640 0.001 0.000 0.244 94 D C 1.074 177.400 176.300 0.045 0.000 1.163 94 D CA 1.644 55.671 54.000 0.045 0.000 0.945 94 D CB 0.787 41.609 40.800 0.036 0.000 1.152 94 D HN 2.161 nan 8.370 nan 0.000 0.451 95 A N 1.397 124.243 122.820 0.044 0.000 2.519 95 A HA -0.106 4.214 4.320 0.001 0.000 0.297 95 A C -2.013 175.595 177.584 0.039 0.000 1.472 95 A CA 0.228 52.288 52.037 0.038 0.000 0.739 95 A CB -2.030 16.988 19.000 0.028 0.000 1.096 95 A HN 0.505 nan 8.150 nan 0.000 0.414 96 P HA 0.202 nan 4.420 nan 0.000 0.271 96 P C 0.812 178.132 177.300 0.034 0.000 1.220 96 P CA 0.309 63.438 63.100 0.049 0.000 0.768 96 P CB 0.601 32.343 31.700 0.070 0.000 0.848 97 E N 2.551 122.765 120.200 0.022 0.000 2.358 97 E HA -0.131 4.219 4.350 0.001 0.000 0.195 97 E C 0.562 177.167 176.600 0.009 0.000 1.010 97 E CA 0.416 56.824 56.400 0.013 0.000 0.856 97 E CB -0.350 29.354 29.700 0.006 0.000 0.795 97 E HN 0.354 nan 8.360 nan 0.000 0.504 98 N N 1.223 119.929 118.700 0.009 0.000 2.321 98 N HA -0.006 4.734 4.740 0.001 0.000 0.242 98 N C 1.155 176.676 175.510 0.018 0.000 1.141 98 N CA -0.211 52.841 53.050 0.004 0.000 0.864 98 N CB 0.570 39.047 38.487 -0.016 0.000 1.100 98 N HN 0.138 nan 8.380 nan 0.000 0.510 99 L N 1.002 122.241 121.223 0.027 0.000 2.012 99 L HA -0.125 4.216 4.340 0.001 0.000 0.210 99 L C 1.234 178.119 176.870 0.026 0.000 1.073 99 L CA 1.975 56.835 54.840 0.034 0.000 0.748 99 L CB -0.543 41.536 42.059 0.033 0.000 0.891 99 L HN 0.014 nan 8.230 nan 0.000 0.431 100 D N -0.211 120.199 120.400 0.018 0.000 2.117 100 D HA -0.164 4.477 4.640 0.001 0.000 0.197 100 D C 2.216 178.524 176.300 0.014 0.000 0.987 100 D CA 1.568 55.576 54.000 0.014 0.000 0.829 100 D CB -0.280 40.526 40.800 0.010 0.000 0.961 100 D HN 0.495 nan 8.370 nan 0.000 0.460 101 A N 0.995 123.822 122.820 0.011 0.000 1.908 101 A HA -0.090 4.231 4.320 0.001 0.000 0.218 101 A C 2.306 179.901 177.584 0.018 0.000 1.181 101 A CA 2.317 54.360 52.037 0.009 0.000 0.627 101 A CB -0.702 18.297 19.000 -0.001 0.000 0.818 101 A HN 0.245 nan 8.150 nan 0.000 0.445 102 A N -0.375 122.461 122.820 0.026 0.000 1.969 102 A HA -0.124 4.197 4.320 0.001 0.000 0.218 102 A C 2.077 179.686 177.584 0.042 0.000 1.169 102 A CA 1.714 53.775 52.037 0.041 0.000 0.635 102 A CB -0.362 18.671 19.000 0.056 0.000 0.810 102 A HN 0.554 nan 8.150 nan 0.000 0.445 103 K N -0.715 119.705 120.400 0.033 0.000 2.148 103 K HA -0.080 4.241 4.320 0.001 0.000 0.204 103 K C 1.839 178.453 176.600 0.024 0.000 1.050 103 K CA 1.667 57.970 56.287 0.028 0.000 0.942 103 K CB -0.114 32.398 32.500 0.021 0.000 0.724 103 K HN 0.711 nan 8.250 nan 0.000 0.446 104 T N -2.389 112.178 114.554 0.022 0.000 3.001 104 T HA 0.311 4.662 4.350 0.001 0.000 0.251 104 T C 0.694 175.407 174.700 0.022 0.000 1.040 104 T CA -0.302 61.809 62.100 0.018 0.000 0.985 104 T CB 0.254 69.129 68.868 0.012 0.000 1.011 104 T HN 0.059 nan 8.240 nan 0.000 0.509 105 A N 2.243 125.081 122.820 0.030 0.000 2.567 105 A HA 0.298 4.618 4.320 0.001 0.000 0.240 105 A C 0.272 177.884 177.584 0.045 0.000 1.053 105 A CA -0.096 51.965 52.037 0.039 0.000 0.755 105 A CB -0.097 18.933 19.000 0.050 0.000 0.978 105 A HN 0.573 nan 8.150 nan 0.000 0.507 106 K N 1.838 122.264 120.400 0.043 0.000 2.350 106 K HA 0.494 4.814 4.320 0.001 0.000 0.279 106 K C 0.008 176.643 176.600 0.059 0.000 1.027 106 K CA 0.494 56.801 56.287 0.034 0.000 0.969 106 K CB 0.503 33.019 32.500 0.026 0.000 0.954 106 K HN 0.865 nan 8.250 nan 0.000 0.474 107 M N -0.342 119.252 119.600 -0.010 0.000 2.790 107 M HA 0.384 4.865 4.480 0.001 0.000 0.272 107 M C -3.022 173.125 176.300 -0.255 0.000 1.168 107 M CA -2.213 53.006 55.300 -0.135 0.000 0.829 107 M CB 1.071 33.654 32.600 -0.028 0.000 1.675 107 M HN 0.138 nan 8.290 nan 0.000 0.505 108 P HA 0.118 nan 4.420 nan 0.000 0.268 108 P C 0.020 177.203 177.300 -0.195 0.000 1.208 108 P CA -0.130 62.777 63.100 -0.321 0.000 0.777 108 P CB 0.656 32.104 31.700 -0.420 0.000 0.875 109 K N 2.573 122.902 120.400 -0.118 0.000 2.034 109 K HA -0.278 4.042 4.320 0.001 0.000 0.214 109 K C 1.788 178.356 176.600 -0.054 0.000 1.051 109 K CA 2.063 58.308 56.287 -0.069 0.000 0.931 109 K CB -0.157 32.313 32.500 -0.049 0.000 0.715 109 K HN 0.244 nan 8.250 nan 0.000 0.446 110 K N -0.363 120.003 120.400 -0.056 0.000 2.148 110 K HA -0.076 4.244 4.320 0.001 0.000 0.204 110 K C 1.931 178.527 176.600 -0.008 0.000 1.050 110 K CA 1.029 57.302 56.287 -0.024 0.000 0.942 110 K CB -0.128 32.363 32.500 -0.014 0.000 0.724 110 K HN 0.301 nan 8.250 nan 0.000 0.446 111 A N 1.352 124.144 122.820 -0.046 0.000 1.902 111 A HA -0.193 4.128 4.320 0.001 0.000 0.217 111 A C 2.066 179.674 177.584 0.039 0.000 1.181 111 A CA 1.710 53.754 52.037 0.011 0.000 0.623 111 A CB -0.557 18.378 19.000 -0.108 0.000 0.818 111 A HN 0.264 nan 8.150 nan 0.000 0.443 112 R N 0.502 120.999 120.500 -0.006 0.000 2.096 112 R HA -0.104 4.236 4.340 0.001 0.000 0.235 112 R C 1.777 178.092 176.300 0.026 0.000 1.127 112 R CA 2.126 58.236 56.100 0.016 0.000 0.968 112 R CB -0.792 29.504 30.300 -0.006 0.000 0.861 112 R HN 0.694 nan 8.270 nan 0.000 0.440 113 E N -0.314 119.896 120.200 0.017 0.000 2.051 113 E HA -0.177 4.173 4.350 0.001 0.000 0.192 113 E C 2.201 178.824 176.600 0.038 0.000 0.991 113 E CA 1.584 57.997 56.400 0.021 0.000 0.799 113 E CB -0.098 29.610 29.700 0.013 0.000 0.748 113 E HN 0.292 nan 8.360 nan 0.000 0.449 114 R N -0.199 120.334 120.500 0.056 0.000 2.090 114 R HA -0.067 4.274 4.340 0.001 0.000 0.228 114 R C 2.232 178.590 176.300 0.096 0.000 1.110 114 R CA 1.122 57.270 56.100 0.080 0.000 0.973 114 R CB -0.152 30.211 30.300 0.105 0.000 0.869 114 R HN 0.129 nan 8.270 nan 0.000 0.440 115 M N 1.094 120.755 119.600 0.101 0.000 2.175 115 M HA -0.113 4.367 4.480 0.001 0.000 0.264 115 M C 0.879 177.225 176.300 0.076 0.000 1.063 115 M CA 1.752 57.115 55.300 0.107 0.000 1.119 115 M CB -0.105 32.563 32.600 0.113 0.000 1.377 115 M HN -0.066 nan 8.290 nan 0.000 0.415 116 D N 0.214 120.645 120.400 0.053 0.000 2.144 116 D HA -0.089 4.551 4.640 0.001 0.000 0.199 116 D C 1.981 178.293 176.300 0.020 0.000 0.984 116 D CA 1.726 55.745 54.000 0.032 0.000 0.834 116 D CB -0.389 40.424 40.800 0.021 0.000 0.955 116 D HN 0.496 nan 8.370 nan 0.000 0.465 117 A N 0.907 123.743 122.820 0.027 0.000 1.902 117 A HA -0.205 4.115 4.320 0.001 0.000 0.217 117 A C 2.083 179.667 177.584 -0.000 0.000 1.181 117 A CA 1.550 53.595 52.037 0.013 0.000 0.623 117 A CB -0.524 18.492 19.000 0.027 0.000 0.818 117 A HN 0.210 nan 8.150 nan 0.000 0.443 118 E N -0.158 120.068 120.200 0.043 0.000 2.106 118 E HA -0.104 4.247 4.350 0.001 0.000 0.192 118 E C 1.851 178.440 176.600 -0.018 0.000 0.984 118 E CA 1.002 57.440 56.400 0.063 0.000 0.806 118 E CB -0.281 29.530 29.700 0.185 0.000 0.750 118 E HN 0.601 nan 8.360 nan 0.000 0.458 119 L N 0.583 121.816 121.223 0.017 0.000 2.191 119 L HA -0.146 4.194 4.340 0.001 0.000 0.212 119 L C 2.407 179.229 176.870 -0.080 0.000 1.103 119 L CA 0.656 55.498 54.840 0.003 0.000 0.769 119 L CB -0.348 41.730 42.059 0.031 0.000 0.908 119 L HN 0.158 nan 8.230 nan 0.000 0.438 120 A N -0.862 121.897 122.820 -0.101 0.000 2.125 120 A HA -0.177 4.143 4.320 0.001 0.000 0.219 120 A C 2.106 179.561 177.584 -0.216 0.000 1.156 120 A CA 1.108 53.073 52.037 -0.120 0.000 0.671 120 A CB -0.193 18.755 19.000 -0.087 0.000 0.794 120 A HN 0.398 nan 8.150 nan 0.000 0.459 121 Q N -0.386 119.163 119.800 -0.418 0.000 2.424 121 Q HA 0.116 4.457 4.340 0.001 0.000 0.204 121 Q C 0.383 176.004 176.000 -0.631 0.000 0.933 121 Q CA 0.103 55.483 55.803 -0.705 0.000 0.929 121 Q CB -0.408 27.482 28.738 -1.414 0.000 1.037 121 Q HN 0.404 nan 8.270 nan 0.000 0.511 122 V N 4.100 123.808 119.914 -0.344 0.000 2.617 122 V HA -0.068 4.053 4.120 0.001 0.000 0.304 122 V C 0.491 176.579 176.094 -0.010 0.000 1.040 122 V CA 0.129 62.411 62.300 -0.030 0.000 1.149 122 V CB 0.011 31.870 31.823 0.059 0.000 0.914 122 V HN 0.434 nan 8.190 nan 0.000 0.487 123 N N 0.000 118.742 118.700 0.070 0.000 1.763 123 N HA 0.000 4.740 4.740 0.001 0.000 0.220 123 N CA 0.000 53.078 53.050 0.047 0.000 0.885 123 N CB 0.000 38.517 38.487 0.051 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667