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 3l8m_1_A DATA FIRST_RESID 2 DATA SEQUENCE KANLLCGNRN LPKHILVEHK HEHWIGIDRG TLILLESGIT PQFAVGDFDS DATA SEQUENCE ISDSERNFIQ QQIEINPYNX XXDDTDLALG IDQAVKRGYR NIDVYGATGG DATA SEQUENCE RLDHFXGALQ ILEKPEYAKX NINIKLIDDT NEIQFIQKGQ FNVXXXXXFP DATA SEQUENCE YISFIPVIXP TVISLKGFKY NLQNEXXXXX XXLTISNELX XXCGNIEIIE DATA SEQUENCE GSVLXIRSKD E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.708 176.600 0.180 0.000 0.988 2 K CA 0.000 56.397 56.287 0.183 0.000 0.838 2 K CB 0.000 32.531 32.500 0.052 0.000 1.064 3 A N 3.366 126.141 122.820 -0.076 0.000 2.371 3 A HA 0.629 4.950 4.320 0.001 0.000 0.311 3 A C -1.270 176.080 177.584 -0.390 0.000 1.068 3 A CA -0.869 50.920 52.037 -0.412 0.000 0.744 3 A CB 1.097 19.499 19.000 -0.998 0.000 1.239 3 A HN 0.663 nan 8.150 nan 0.000 0.435 4 N N 1.343 119.711 118.700 -0.554 0.000 2.372 4 N HA 0.568 5.308 4.740 0.001 0.000 0.291 4 N C -1.505 173.787 175.510 -0.362 0.000 1.024 4 N CA -0.299 52.365 53.050 -0.644 0.000 0.873 4 N CB 1.843 39.306 38.487 -1.708 0.000 1.206 4 N HN 0.433 nan 8.380 nan 0.000 0.486 5 L N 1.959 123.148 121.223 -0.058 0.000 2.329 5 L HA 0.482 4.823 4.340 0.001 0.000 0.279 5 L C -0.544 176.526 176.870 0.334 0.000 1.014 5 L CA -0.671 54.225 54.840 0.093 0.000 0.814 5 L CB 1.491 43.549 42.059 -0.002 0.000 1.257 5 L HN 0.359 nan 8.230 nan 0.000 0.424 6 L N 2.842 124.259 121.223 0.323 0.000 2.325 6 L HA 0.413 4.753 4.340 0.001 0.000 0.281 6 L C 0.065 177.012 176.870 0.129 0.000 1.004 6 L CA 0.180 55.184 54.840 0.272 0.000 0.823 6 L CB 1.358 43.512 42.059 0.158 0.000 1.236 6 L HN 0.777 nan 8.230 nan 0.000 0.415 7 C N 3.232 122.602 119.300 0.116 0.000 2.926 7 C HA 0.818 5.278 4.460 0.001 0.000 0.272 7 C C 1.031 176.046 174.990 0.042 0.000 1.249 7 C CA 0.097 59.153 59.018 0.064 0.000 1.691 7 C CB -1.159 26.616 27.740 0.058 0.000 1.983 7 C HN 1.010 nan 8.230 nan 0.000 0.615 8 G N 1.455 110.284 108.800 0.048 0.000 2.333 8 G HA2 0.172 4.133 3.960 0.001 0.000 0.288 8 G HA3 0.172 4.133 3.960 0.001 0.000 0.288 8 G C -0.567 174.346 174.900 0.022 0.000 1.286 8 G CA 0.115 45.230 45.100 0.026 0.000 0.865 8 G HN 0.078 nan 8.290 nan 0.000 0.506 9 N N -0.386 118.320 118.700 0.009 0.000 2.234 9 N HA 0.130 4.871 4.740 0.001 0.000 0.227 9 N C 0.187 175.702 175.510 0.008 0.000 1.151 9 N CA -0.287 52.762 53.050 -0.002 0.000 0.865 9 N CB 0.542 39.016 38.487 -0.021 0.000 1.066 9 N HN 0.478 nan 8.380 nan 0.000 0.515 10 R N 1.057 121.571 120.500 0.025 0.000 2.297 10 R HA 0.258 4.599 4.340 0.001 0.000 0.308 10 R C 0.064 176.383 176.300 0.033 0.000 1.029 10 R CA -0.535 55.579 56.100 0.022 0.000 0.929 10 R CB 0.372 30.687 30.300 0.024 0.000 1.046 10 R HN 0.085 nan 8.270 nan 0.000 0.461 11 N N 1.111 119.821 118.700 0.018 0.000 2.708 11 N HA -0.215 4.526 4.740 0.001 0.000 0.251 11 N C -0.504 175.039 175.510 0.056 0.000 1.123 11 N CA 0.873 53.938 53.050 0.025 0.000 0.739 11 N CB -1.182 37.316 38.487 0.019 0.000 1.113 11 N HN 0.534 nan 8.380 nan 0.000 0.561 12 L N 0.767 122.020 121.223 0.051 0.000 2.456 12 L HA 0.177 4.518 4.340 0.001 0.000 0.272 12 L C -1.511 175.383 176.870 0.040 0.000 1.189 12 L CA -1.195 53.690 54.840 0.076 0.000 0.846 12 L CB -0.010 42.060 42.059 0.020 0.000 1.111 12 L HN -0.242 nan 8.230 nan 0.000 0.475 13 P HA 0.012 nan 4.420 nan 0.000 0.268 13 P C -0.963 176.288 177.300 -0.081 0.000 1.204 13 P CA -0.314 62.806 63.100 0.034 0.000 0.768 13 P CB 0.323 32.096 31.700 0.122 0.000 0.842 14 K N 3.149 123.447 120.400 -0.170 0.000 2.489 14 K HA -0.036 4.285 4.320 0.001 0.000 0.278 14 K C -0.155 176.218 176.600 -0.379 0.000 1.000 14 K CA 0.023 56.087 56.287 -0.371 0.000 1.012 14 K CB -0.473 31.677 32.500 -0.584 0.000 0.903 14 K HN 0.640 nan 8.250 nan 0.000 0.485 15 H N -0.573 118.443 119.070 -0.091 0.000 3.395 15 H HA -0.177 4.379 4.556 0.001 0.000 0.222 15 H C 0.902 176.125 175.328 -0.174 0.000 1.099 15 H CA 0.436 56.415 56.048 -0.115 0.000 1.182 15 H CB -1.333 28.377 29.762 -0.086 0.000 1.188 15 H HN 0.680 nan 8.280 nan 0.000 0.317 16 I N 1.018 121.510 120.570 -0.129 0.000 2.423 16 I HA -0.209 3.962 4.170 0.001 0.000 0.254 16 I C 1.922 177.899 176.117 -0.234 0.000 1.151 16 I CA 1.494 62.640 61.300 -0.256 0.000 1.421 16 I CB -0.136 37.685 38.000 -0.299 0.000 1.079 16 I HN 0.410 nan 8.210 nan 0.000 0.431 17 L N -1.542 119.532 121.223 -0.247 0.000 2.209 17 L HA -0.068 4.272 4.340 0.001 0.000 0.207 17 L C 2.338 179.085 176.870 -0.205 0.000 1.094 17 L CA 0.478 55.117 54.840 -0.336 0.000 0.790 17 L CB -0.487 41.328 42.059 -0.407 0.000 0.932 17 L HN 0.062 nan 8.230 nan 0.000 0.447 18 V N -0.092 119.741 119.914 -0.135 0.000 2.346 18 V HA -0.173 3.948 4.120 0.001 0.000 0.244 18 V C 2.199 178.255 176.094 -0.063 0.000 1.037 18 V CA 1.412 63.648 62.300 -0.107 0.000 1.029 18 V CB -0.386 31.379 31.823 -0.097 0.000 0.663 18 V HN 0.431 nan 8.190 nan 0.000 0.454 19 E N -0.496 119.674 120.200 -0.051 0.000 2.268 19 E HA -0.155 4.195 4.350 0.001 0.000 0.195 19 E C 0.981 177.724 176.600 0.239 0.000 0.995 19 E CA 1.178 57.590 56.400 0.021 0.000 0.836 19 E CB -0.109 29.551 29.700 -0.066 0.000 0.763 19 E HN 0.772 nan 8.360 nan 0.000 0.491 20 H N -0.672 118.450 119.070 0.085 0.000 2.575 20 H HA 0.192 4.748 4.556 0.001 0.000 0.256 20 H C 1.185 176.637 175.328 0.206 0.000 1.162 20 H CA -0.330 55.813 56.048 0.158 0.000 0.969 20 H CB 0.562 30.466 29.762 0.237 0.000 1.796 20 H HN -0.066 nan 8.280 nan 0.000 0.607 21 K N 0.797 121.240 120.400 0.071 0.000 2.218 21 K HA -0.179 4.141 4.320 0.001 0.000 0.205 21 K C 0.749 177.231 176.600 -0.197 0.000 1.046 21 K CA 1.320 57.518 56.287 -0.149 0.000 0.933 21 K CB 0.131 32.406 32.500 -0.374 0.000 0.728 21 K HN 0.502 nan 8.250 nan 0.000 0.454 22 H N 0.221 119.370 119.070 0.132 0.000 2.551 22 H HA 0.173 4.729 4.556 0.001 0.000 0.271 22 H C 0.069 175.393 175.328 -0.008 0.000 0.984 22 H CA 0.052 56.135 56.048 0.058 0.000 1.164 22 H CB 0.255 30.029 29.762 0.019 0.000 1.437 22 H HN 0.342 nan 8.280 nan 0.000 0.550 23 E N 0.838 121.094 120.200 0.093 0.000 2.405 23 E HA 0.067 4.418 4.350 0.001 0.000 0.253 23 E C -0.166 176.347 176.600 -0.146 0.000 1.257 23 E CA -0.523 55.804 56.400 -0.121 0.000 0.960 23 E CB 0.779 30.375 29.700 -0.172 0.000 1.077 23 E HN 0.302 nan 8.360 nan 0.000 0.512 24 H N 0.154 119.196 119.070 -0.048 0.000 2.742 24 H HA 0.102 4.659 4.556 0.001 0.000 0.302 24 H C -0.901 174.281 175.328 -0.243 0.000 1.069 24 H CA 0.113 56.140 56.048 -0.035 0.000 1.446 24 H CB -0.052 29.744 29.762 0.056 0.000 1.462 24 H HN 0.326 nan 8.280 nan 0.000 0.499 25 W N 3.388 124.674 121.300 -0.024 0.000 2.632 25 W HA 0.365 5.026 4.660 0.001 0.000 0.328 25 W C -0.476 175.899 176.519 -0.240 0.000 1.044 25 W CA -0.560 56.715 57.345 -0.117 0.000 1.225 25 W CB 1.301 30.706 29.460 -0.091 0.000 1.396 25 W HN 0.336 nan 8.180 nan 0.000 0.499 26 I N 3.042 123.568 120.570 -0.074 0.000 2.404 26 I HA 0.462 4.633 4.170 0.001 0.000 0.293 26 I C 0.557 176.604 176.117 -0.117 0.000 0.992 26 I CA -0.766 60.318 61.300 -0.359 0.000 1.149 26 I CB 0.869 38.491 38.000 -0.631 0.000 1.315 26 I HN 0.546 nan 8.210 nan 0.000 0.446 27 G N 6.751 115.472 108.800 -0.132 0.000 2.335 27 G HA2 0.620 4.580 3.960 0.001 0.000 0.316 27 G HA3 0.620 4.580 3.960 0.001 0.000 0.316 27 G C -0.545 174.351 174.900 -0.008 0.000 1.129 27 G CA -0.285 44.790 45.100 -0.041 0.000 0.899 27 G HN 0.360 nan 8.290 nan 0.000 0.448 28 I N 3.129 123.713 120.570 0.024 0.000 2.382 28 I HA 0.269 4.439 4.170 0.001 0.000 0.286 28 I C 0.379 176.522 176.117 0.042 0.000 1.002 28 I CA -0.247 61.079 61.300 0.043 0.000 1.135 28 I CB 0.765 38.789 38.000 0.040 0.000 1.288 28 I HN 0.613 nan 8.210 nan 0.000 0.448 29 D N 4.507 124.946 120.400 0.065 0.000 3.771 29 D HA -0.318 4.323 4.640 0.001 0.000 0.145 29 D C 1.470 177.813 176.300 0.070 0.000 0.892 29 D CA 1.487 55.530 54.000 0.072 0.000 1.080 29 D CB -0.335 40.479 40.800 0.023 0.000 0.498 29 D HN 0.562 nan 8.370 nan 0.000 0.499 30 R N 1.208 121.733 120.500 0.043 0.000 2.193 30 R HA -0.007 4.334 4.340 0.001 0.000 0.229 30 R C 2.447 178.755 176.300 0.013 0.000 1.110 30 R CA 1.304 57.424 56.100 0.034 0.000 0.988 30 R CB -0.596 29.715 30.300 0.019 0.000 0.871 30 R HN 0.511 nan 8.270 nan 0.000 0.458 31 G N 0.371 109.177 108.800 0.011 0.000 2.442 31 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 31 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 31 G C 1.292 176.170 174.900 -0.038 0.000 1.141 31 G CA 1.314 46.410 45.100 -0.007 0.000 0.763 31 G HN 0.237 nan 8.290 nan 0.000 0.554 32 T N 1.830 116.366 114.554 -0.030 0.000 2.597 32 T HA -0.141 4.209 4.350 0.001 0.000 0.267 32 T C 2.278 176.926 174.700 -0.087 0.000 1.053 32 T CA 1.201 63.254 62.100 -0.078 0.000 1.165 32 T CB -0.252 68.547 68.868 -0.115 0.000 0.863 32 T HN 0.033 nan 8.240 nan 0.000 0.427 33 L N 0.643 121.839 121.223 -0.046 0.000 2.131 33 L HA -0.028 4.312 4.340 0.001 0.000 0.210 33 L C 2.465 179.303 176.870 -0.053 0.000 1.092 33 L CA 1.276 56.097 54.840 -0.031 0.000 0.759 33 L CB -1.368 40.701 42.059 0.017 0.000 0.903 33 L HN 0.295 nan 8.230 nan 0.000 0.435 34 I N -0.399 120.131 120.570 -0.068 0.000 2.315 34 I HA -0.254 3.917 4.170 0.001 0.000 0.248 34 I C 2.657 178.680 176.117 -0.156 0.000 1.117 34 I CA 1.046 62.286 61.300 -0.101 0.000 1.404 34 I CB -0.997 36.938 38.000 -0.109 0.000 1.071 34 I HN 0.211 nan 8.210 nan 0.000 0.419 35 L N 0.063 121.179 121.223 -0.179 0.000 1.976 35 L HA -0.226 4.115 4.340 0.001 0.000 0.209 35 L C 2.682 179.452 176.870 -0.166 0.000 1.071 35 L CA 1.399 56.095 54.840 -0.241 0.000 0.746 35 L CB -0.644 41.289 42.059 -0.211 0.000 0.890 35 L HN 0.170 nan 8.230 nan 0.000 0.432 36 L N -0.484 120.678 121.223 -0.102 0.000 2.012 36 L HA -0.255 4.085 4.340 0.001 0.000 0.210 36 L C 2.490 179.330 176.870 -0.050 0.000 1.073 36 L CA 1.421 56.233 54.840 -0.047 0.000 0.748 36 L CB -0.567 41.486 42.059 -0.010 0.000 0.891 36 L HN 0.284 nan 8.230 nan 0.000 0.431 37 E N -0.359 119.805 120.200 -0.060 0.000 2.160 37 E HA -0.173 4.178 4.350 0.001 0.000 0.195 37 E C 1.942 178.498 176.600 -0.074 0.000 0.991 37 E CA 1.318 57.685 56.400 -0.055 0.000 0.810 37 E CB 0.036 29.704 29.700 -0.053 0.000 0.742 37 E HN 0.336 nan 8.360 nan 0.000 0.466 38 S N -0.806 114.828 115.700 -0.110 0.000 2.631 38 S HA 0.138 4.608 4.470 0.001 0.000 0.217 38 S C 1.066 175.597 174.600 -0.116 0.000 0.958 38 S CA 0.468 58.589 58.200 -0.130 0.000 0.920 38 S CB 0.727 63.807 63.200 -0.200 0.000 0.776 38 S HN 0.490 nan 8.310 nan 0.000 0.517 39 G N 1.721 110.470 108.800 -0.085 0.000 2.176 39 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 39 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 39 G C -0.071 174.794 174.900 -0.059 0.000 1.024 39 G CA -0.144 44.922 45.100 -0.057 0.000 0.755 39 G HN 0.526 nan 8.290 nan 0.000 0.507 40 I N 1.052 121.567 120.570 -0.091 0.000 2.354 40 I HA 0.313 4.483 4.170 0.001 0.000 0.292 40 I C 0.291 176.388 176.117 -0.033 0.000 0.989 40 I CA -0.603 60.642 61.300 -0.091 0.000 1.188 40 I CB 1.861 39.724 38.000 -0.227 0.000 1.342 40 I HN 0.005 nan 8.210 nan 0.000 0.457 41 T N 7.395 121.965 114.554 0.028 0.000 2.727 41 T HA 0.293 4.644 4.350 0.001 0.000 0.298 41 T C -2.338 172.394 174.700 0.053 0.000 0.942 41 T CA -1.126 61.007 62.100 0.056 0.000 0.997 41 T CB 0.640 69.568 68.868 0.101 0.000 0.917 41 T HN 0.275 nan 8.240 nan 0.000 0.487 42 P HA 0.172 nan 4.420 nan 0.000 0.271 42 P C 1.039 178.347 177.300 0.012 0.000 1.216 42 P CA -0.422 62.676 63.100 -0.002 0.000 0.771 42 P CB 0.671 32.328 31.700 -0.071 0.000 0.864 43 Q N 1.692 121.501 119.800 0.014 0.000 2.181 43 Q HA -0.046 4.295 4.340 0.001 0.000 0.205 43 Q C 0.578 176.698 176.000 0.199 0.000 0.980 43 Q CA 1.620 57.489 55.803 0.109 0.000 0.862 43 Q CB -0.440 28.369 28.738 0.119 0.000 0.905 43 Q HN 0.676 nan 8.270 nan 0.000 0.429 44 F N -3.952 116.010 119.950 0.019 0.000 2.829 44 F HA 0.660 5.188 4.527 0.001 0.000 0.319 44 F C -1.978 173.808 175.800 -0.022 0.000 1.153 44 F CA -1.477 56.515 58.000 -0.012 0.000 0.912 44 F CB 0.515 39.522 39.000 0.011 0.000 1.292 44 F HN -0.179 nan 8.300 nan 0.000 0.447 45 A N 1.256 124.231 122.820 0.258 0.000 2.539 45 A HA 0.880 5.200 4.320 0.001 0.000 0.296 45 A C -2.017 175.698 177.584 0.220 0.000 1.073 45 A CA -0.904 51.211 52.037 0.130 0.000 0.700 45 A CB 1.852 20.823 19.000 -0.050 0.000 1.296 45 A HN 1.218 nan 8.150 nan 0.000 0.405 46 V N 0.514 120.541 119.914 0.189 0.000 2.680 46 V HA 0.925 5.046 4.120 0.001 0.000 0.309 46 V C 0.523 176.711 176.094 0.158 0.000 1.052 46 V CA 0.475 62.882 62.300 0.178 0.000 0.908 46 V CB 1.307 33.230 31.823 0.167 0.000 1.001 46 V HN 2.282 nan 8.190 nan 0.000 0.431 47 G N 1.960 110.860 108.800 0.168 0.000 2.375 47 G HA2 0.438 4.399 3.960 0.001 0.000 0.663 47 G HA3 0.438 4.399 3.960 0.001 0.000 0.663 47 G C -0.983 174.033 174.900 0.193 0.000 1.391 47 G CA -0.248 44.944 45.100 0.153 0.000 0.949 47 G HN 1.029 nan 8.290 nan 0.000 0.646 48 D N -0.464 119.973 120.400 0.061 0.000 2.256 48 D HA 0.882 5.522 4.640 0.001 0.000 0.250 48 D C -0.026 176.274 176.300 -0.000 0.000 1.093 48 D CA 0.443 54.380 54.000 -0.105 0.000 0.882 48 D CB 0.987 41.733 40.800 -0.091 0.000 1.185 48 D HN 1.647 nan 8.370 nan 0.000 0.437 49 F N -0.900 119.054 119.950 0.007 0.000 2.601 49 F HA 0.546 5.073 4.527 0.002 0.000 0.309 49 F C -0.506 175.300 175.800 0.009 0.000 1.089 49 F CA -1.796 56.207 58.000 0.006 0.000 0.940 49 F CB 1.381 40.385 39.000 0.007 0.000 1.273 49 F HN 0.319 nan 8.300 nan 0.000 0.450 50 D N 0.953 121.430 120.400 0.130 0.000 2.329 50 D HA 0.605 5.246 4.640 0.001 0.000 0.246 50 D C -0.422 175.977 176.300 0.165 0.000 1.111 50 D CA -0.102 53.927 54.000 0.048 0.000 0.941 50 D CB 1.309 42.136 40.800 0.045 0.000 1.169 50 D HN 1.089 nan 8.370 nan 0.000 0.441 51 S N -0.121 115.628 115.700 0.082 0.000 2.634 51 S HA 0.646 5.117 4.470 0.001 0.000 0.296 51 S C 0.303 174.950 174.600 0.078 0.000 1.104 51 S CA -0.938 57.340 58.200 0.130 0.000 0.920 51 S CB 1.049 nan 63.200 nan 0.000 1.111 51 S HN 0.622 nan 8.310 nan 0.000 0.493 52 I N 0.705 121.324 120.570 0.082 0.000 4.338 52 I HA 0.283 4.454 4.170 0.001 0.000 0.329 52 I C -0.282 175.864 176.117 0.048 0.000 1.378 52 I CA 0.324 61.656 61.300 0.054 0.000 1.170 52 I CB 0.319 38.348 38.000 0.049 0.000 1.206 52 I HN 0.740 nan 8.210 nan 0.000 0.432 53 S N -1.947 113.789 115.700 0.061 0.000 2.608 53 S HA 0.191 4.662 4.470 0.001 0.000 0.285 53 S C -0.217 174.425 174.600 0.070 0.000 1.108 53 S CA -0.834 57.398 58.200 0.053 0.000 0.858 53 S CB 0.760 63.987 63.200 0.045 0.000 1.077 53 S HN 0.030 nan 8.310 nan 0.000 0.450 54 D N 2.065 122.499 120.400 0.058 0.000 2.123 54 D HA -0.087 4.554 4.640 0.001 0.000 0.196 54 D C 1.920 178.272 176.300 0.086 0.000 0.992 54 D CA 1.906 55.946 54.000 0.067 0.000 0.833 54 D CB -0.489 40.340 40.800 0.049 0.000 0.954 54 D HN 0.563 nan 8.370 nan 0.000 0.455 55 S N 0.796 116.540 115.700 0.073 0.000 2.372 55 S HA -0.238 4.232 4.470 0.001 0.000 0.227 55 S C 1.840 176.517 174.600 0.129 0.000 1.044 55 S CA 1.421 59.667 58.200 0.077 0.000 1.050 55 S CB -0.232 62.992 63.200 0.040 0.000 0.901 55 S HN 0.414 nan 8.310 nan 0.000 0.447 56 E N 1.246 121.528 120.200 0.136 0.000 2.001 56 E HA -0.161 4.189 4.350 0.001 0.000 0.193 56 E C 2.375 179.131 176.600 0.260 0.000 0.994 56 E CA 0.776 57.301 56.400 0.209 0.000 0.815 56 E CB -0.180 29.620 29.700 0.168 0.000 0.770 56 E HN 0.338 nan 8.360 nan 0.000 0.453 57 R N 0.557 121.192 120.500 0.226 0.000 2.133 57 R HA -0.256 4.084 4.340 0.001 0.000 0.247 57 R C 2.218 178.644 176.300 0.209 0.000 1.151 57 R CA 2.089 58.347 56.100 0.262 0.000 0.971 57 R CB -0.410 29.999 30.300 0.181 0.000 0.866 57 R HN 0.188 nan 8.270 nan 0.000 0.447 58 N N -0.253 118.551 118.700 0.172 0.000 2.084 58 N HA -0.228 4.513 4.740 0.001 0.000 0.190 58 N C 1.548 177.158 175.510 0.167 0.000 1.030 58 N CA 1.686 54.824 53.050 0.147 0.000 0.849 58 N CB -0.370 38.194 38.487 0.129 0.000 1.012 58 N HN 0.263 nan 8.380 nan 0.000 0.423 59 F N 1.148 121.131 119.950 0.055 0.000 2.031 59 F HA -0.001 4.527 4.527 0.001 0.000 0.295 59 F C 1.992 177.805 175.800 0.022 0.000 1.133 59 F CA 1.465 59.485 58.000 0.033 0.000 1.188 59 F CB -0.740 38.272 39.000 0.020 0.000 0.974 59 F HN 0.092 nan 8.300 nan 0.000 0.473 60 I N 0.078 120.467 120.570 -0.302 0.000 2.208 60 I HA -0.267 3.904 4.170 0.001 0.000 0.245 60 I C 1.511 177.487 176.117 -0.235 0.000 1.097 60 I CA 1.566 62.593 61.300 -0.456 0.000 1.363 60 I CB -0.633 37.114 38.000 -0.421 0.000 1.051 60 I HN 0.216 nan 8.210 nan 0.000 0.413 61 Q N 1.333 121.143 119.800 0.017 0.000 2.414 61 Q HA -0.046 4.295 4.340 0.001 0.000 0.286 61 Q C 0.664 176.687 176.000 0.038 0.000 0.941 61 Q CA 0.164 56.029 55.803 0.102 0.000 0.951 61 Q CB -0.190 28.675 28.738 0.212 0.000 1.188 61 Q HN 0.706 nan 8.270 nan 0.000 0.418 62 Q N -2.861 116.920 119.800 -0.031 0.000 1.692 62 Q HA 0.108 4.449 4.340 0.001 0.000 0.181 62 Q C 0.688 176.664 176.000 -0.040 0.000 0.663 62 Q CA -0.036 55.761 55.803 -0.010 0.000 0.747 62 Q CB -0.033 28.720 28.738 0.025 0.000 1.202 62 Q HN 0.320 nan 8.270 nan 0.000 0.392 63 Q N -0.109 119.612 119.800 -0.131 0.000 2.179 63 Q HA 0.435 4.776 4.340 0.001 0.000 0.244 63 Q C 1.148 177.063 176.000 -0.142 0.000 0.808 63 Q CA 0.267 55.995 55.803 -0.124 0.000 0.955 63 Q CB 1.317 29.966 28.738 -0.148 0.000 1.141 63 Q HN 0.368 nan 8.270 nan 0.000 0.485 64 I N -0.718 119.733 120.570 -0.198 0.000 3.878 64 I HA 0.082 4.253 4.170 0.001 0.000 0.273 64 I C 0.457 176.548 176.117 -0.043 0.000 1.165 64 I CA -0.094 61.119 61.300 -0.146 0.000 1.360 64 I CB 0.643 38.459 38.000 -0.308 0.000 1.539 64 I HN -0.062 nan 8.210 nan 0.000 0.447 65 E N 4.062 124.214 120.200 -0.080 0.000 2.299 65 E HA 0.139 4.489 4.350 0.001 0.000 0.272 65 E C -0.430 176.215 176.600 0.076 0.000 1.043 65 E CA -0.048 56.374 56.400 0.036 0.000 0.895 65 E CB 0.403 30.186 29.700 0.140 0.000 1.011 65 E HN 0.224 nan 8.360 nan 0.000 0.432 66 I N 1.363 121.991 120.570 0.096 0.000 2.822 66 I HA 0.524 4.695 4.170 0.001 0.000 0.312 66 I C -0.730 175.421 176.117 0.056 0.000 1.011 66 I CA -0.782 60.540 61.300 0.036 0.000 1.105 66 I CB 1.858 39.813 38.000 -0.075 0.000 1.291 66 I HN 0.405 nan 8.210 nan 0.000 0.474 67 N N 4.007 122.728 118.700 0.035 0.000 2.765 67 N HA 0.317 5.057 4.740 0.001 0.000 0.277 67 N C -2.479 173.061 175.510 0.050 0.000 1.750 67 N CA -0.592 52.488 53.050 0.050 0.000 0.827 67 N CB 0.643 39.165 38.487 0.058 0.000 1.200 67 N HN 0.563 nan 8.380 nan 0.000 0.494 68 P HA -0.048 nan 4.420 nan 0.000 0.265 68 P C -0.466 176.888 177.300 0.090 0.000 1.193 68 P CA 0.016 63.146 63.100 0.050 0.000 0.765 68 P CB 0.756 32.470 31.700 0.023 0.000 0.823 69 Y N 4.342 124.638 120.300 -0.007 0.000 2.377 69 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 69 Y C 0.594 176.494 175.900 0.000 0.000 1.108 69 Y CA 0.479 58.577 58.100 -0.002 0.000 1.308 69 Y CB 0.422 38.878 38.460 -0.006 0.000 1.216 69 Y HN 0.516 nan 8.280 nan 0.000 0.518 75 D N 1.124 121.513 120.400 -0.019 0.000 2.313 75 D HA 0.333 4.973 4.640 0.001 0.000 0.247 75 D C 0.203 176.508 176.300 0.008 0.000 1.094 75 D CA 0.217 54.217 54.000 -0.001 0.000 0.925 75 D CB 1.291 42.096 40.800 0.008 0.000 1.188 75 D HN 0.226 nan 8.370 nan 0.000 0.430 76 T N -1.368 113.198 114.554 0.020 0.000 2.766 76 T HA 0.069 4.419 4.350 0.001 0.000 0.295 76 T C 0.758 175.475 174.700 0.029 0.000 1.024 76 T CA -0.588 61.529 62.100 0.029 0.000 1.018 76 T CB 0.631 69.524 68.868 0.042 0.000 1.002 76 T HN 0.074 nan 8.240 nan 0.000 0.532 77 D N -0.080 120.335 120.400 0.026 0.000 2.144 77 D HA -0.059 4.581 4.640 0.001 0.000 0.199 77 D C 1.873 178.203 176.300 0.049 0.000 0.984 77 D CA 0.659 54.682 54.000 0.038 0.000 0.834 77 D CB -0.358 40.461 40.800 0.031 0.000 0.955 77 D HN 0.418 nan 8.370 nan 0.000 0.465 78 L N 0.711 121.955 121.223 0.034 0.000 2.093 78 L HA 0.024 4.365 4.340 0.001 0.000 0.208 78 L C 2.016 178.915 176.870 0.047 0.000 1.085 78 L CA 1.503 56.365 54.840 0.036 0.000 0.755 78 L CB -0.706 41.365 42.059 0.020 0.000 0.904 78 L HN -0.035 nan 8.230 nan 0.000 0.435 79 A N -0.644 122.205 122.820 0.049 0.000 1.969 79 A HA -0.094 4.226 4.320 0.001 0.000 0.218 79 A C 2.211 179.847 177.584 0.087 0.000 1.169 79 A CA 1.719 53.797 52.037 0.068 0.000 0.635 79 A CB -0.706 18.326 19.000 0.054 0.000 0.810 79 A HN 0.509 nan 8.150 nan 0.000 0.445 80 L N -0.935 120.334 121.223 0.076 0.000 2.044 80 L HA -0.046 4.295 4.340 0.001 0.000 0.205 80 L C 2.865 179.806 176.870 0.117 0.000 1.075 80 L CA 0.994 55.883 54.840 0.082 0.000 0.747 80 L CB -0.960 41.138 42.059 0.065 0.000 0.903 80 L HN 0.453 nan 8.230 nan 0.000 0.435 81 G N 0.638 109.523 108.800 0.141 0.000 2.469 81 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 81 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 81 G C 1.535 176.551 174.900 0.193 0.000 1.150 81 G CA 0.615 45.850 45.100 0.225 0.000 0.763 81 G HN 0.126 nan 8.290 nan 0.000 0.561 82 I N 1.618 122.250 120.570 0.104 0.000 2.113 82 I HA -0.128 4.043 4.170 0.001 0.000 0.238 82 I C 2.416 178.591 176.117 0.097 0.000 1.070 82 I CA 1.850 63.178 61.300 0.047 0.000 1.332 82 I CB -1.168 36.830 38.000 -0.002 0.000 1.044 82 I HN 0.237 nan 8.210 nan 0.000 0.402 83 D N 0.505 120.998 120.400 0.155 0.000 2.133 83 D HA -0.246 4.395 4.640 0.001 0.000 0.195 83 D C 2.093 178.467 176.300 0.124 0.000 0.997 83 D CA 1.444 55.552 54.000 0.180 0.000 0.840 83 D CB 0.061 40.952 40.800 0.152 0.000 0.947 83 D HN 0.174 nan 8.370 nan 0.000 0.452 84 Q N -0.349 119.509 119.800 0.097 0.000 2.226 84 Q HA -0.042 4.299 4.340 0.001 0.000 0.204 84 Q C 2.098 178.171 176.000 0.122 0.000 0.975 84 Q CA 1.266 57.073 55.803 0.006 0.000 0.866 84 Q CB -0.373 28.267 28.738 -0.165 0.000 0.915 84 Q HN 0.489 nan 8.270 nan 0.000 0.440 85 A N -0.171 122.819 122.820 0.283 0.000 1.930 85 A HA -0.044 4.277 4.320 0.001 0.000 0.215 85 A C 2.351 180.130 177.584 0.325 0.000 1.176 85 A CA 0.878 53.145 52.037 0.382 0.000 0.632 85 A CB -0.354 18.735 19.000 0.148 0.000 0.819 85 A HN 0.188 nan 8.150 nan 0.000 0.445 86 V N 0.370 120.392 119.914 0.179 0.000 2.515 86 V HA -0.228 3.892 4.120 0.001 0.000 0.250 86 V C 2.347 178.509 176.094 0.113 0.000 1.058 86 V CA 2.141 64.523 62.300 0.136 0.000 1.064 86 V CB -0.599 31.305 31.823 0.136 0.000 0.675 86 V HN 0.512 nan 8.190 nan 0.000 0.461 87 K N -0.099 120.362 120.400 0.100 0.000 2.211 87 K HA -0.069 4.251 4.320 0.001 0.000 0.203 87 K C 2.059 178.674 176.600 0.026 0.000 1.050 87 K CA 0.985 57.302 56.287 0.050 0.000 0.945 87 K CB -0.113 32.399 32.500 0.020 0.000 0.732 87 K HN 0.395 nan 8.250 nan 0.000 0.451 88 R N -0.566 119.970 120.500 0.059 0.000 2.310 88 R HA 0.044 4.385 4.340 0.001 0.000 0.202 88 R C 0.757 176.967 176.300 -0.149 0.000 0.933 88 R CA 0.496 56.589 56.100 -0.011 0.000 1.054 88 R CB 0.582 30.939 30.300 0.095 0.000 0.985 88 R HN 0.336 nan 8.270 nan 0.000 0.489 89 G N -0.011 108.741 108.800 -0.079 0.000 2.141 89 G HA2 -0.290 3.671 3.960 0.001 0.000 0.231 89 G HA3 -0.290 3.671 3.960 0.001 0.000 0.231 89 G C -0.399 174.404 174.900 -0.161 0.000 0.984 89 G CA -0.500 44.522 45.100 -0.129 0.000 0.660 89 G HN 0.260 nan 8.290 nan 0.000 0.525 90 Y N -0.091 120.198 120.300 -0.019 0.000 2.436 90 Y HA 0.510 5.060 4.550 0.001 0.000 0.336 90 Y C 1.613 177.493 175.900 -0.034 0.000 1.049 90 Y CA 0.252 58.332 58.100 -0.034 0.000 1.294 90 Y CB 1.100 39.542 38.460 -0.030 0.000 1.179 90 Y HN 0.160 nan 8.280 nan 0.000 0.520 91 R N 1.299 121.858 120.500 0.098 0.000 2.195 91 R HA 0.184 4.525 4.340 0.001 0.000 0.197 91 R C -0.532 175.779 176.300 0.018 0.000 0.990 91 R CA 0.463 56.589 56.100 0.042 0.000 1.048 91 R CB 0.382 30.695 30.300 0.022 0.000 0.997 91 R HN 0.551 nan 8.270 nan 0.000 0.502 92 N N 1.035 119.753 118.700 0.030 0.000 2.446 92 N HA 0.219 4.960 4.740 0.001 0.000 0.265 92 N C -1.246 174.241 175.510 -0.038 0.000 0.975 92 N CA -0.292 52.750 53.050 -0.014 0.000 0.928 92 N CB 1.830 40.312 38.487 -0.010 0.000 1.160 92 N HN 0.002 nan 8.380 nan 0.000 0.495 93 I N 1.665 122.182 120.570 -0.088 0.000 2.406 93 I HA 0.320 4.490 4.170 0.001 0.000 0.290 93 I C -0.380 175.642 176.117 -0.157 0.000 0.999 93 I CA -0.701 60.519 61.300 -0.133 0.000 1.124 93 I CB 1.593 39.503 38.000 -0.150 0.000 1.289 93 I HN 0.194 nan 8.210 nan 0.000 0.441 94 D N 5.742 126.035 120.400 -0.178 0.000 2.381 94 D HA 0.383 5.024 4.640 0.001 0.000 0.235 94 D C -0.344 175.803 176.300 -0.256 0.000 1.068 94 D CA -0.171 53.681 54.000 -0.248 0.000 0.832 94 D CB 2.493 43.171 40.800 -0.203 0.000 1.101 94 D HN 0.070 nan 8.370 nan 0.000 0.515 95 V N 3.697 123.442 119.914 -0.281 0.000 2.370 95 V HA 0.317 4.438 4.120 0.001 0.000 0.279 95 V C -0.534 175.435 176.094 -0.207 0.000 1.029 95 V CA -0.524 61.690 62.300 -0.143 0.000 0.870 95 V CB 0.109 31.880 31.823 -0.086 0.000 0.984 95 V HN 0.383 nan 8.190 nan 0.000 0.451 96 Y N 1.541 121.889 120.300 0.081 0.000 2.528 96 Y HA 0.675 5.225 4.550 0.001 0.000 0.335 96 Y C 1.277 177.241 175.900 0.106 0.000 1.093 96 Y CA 0.206 58.377 58.100 0.119 0.000 1.134 96 Y CB 2.012 40.597 38.460 0.208 0.000 1.253 96 Y HN 0.754 nan 8.280 nan 0.000 0.478 97 G N 0.265 109.216 108.800 0.252 0.000 2.159 97 G HA2 -0.286 3.675 3.960 0.001 0.000 0.256 97 G HA3 -0.286 3.675 3.960 0.001 0.000 0.256 97 G C 0.690 175.666 174.900 0.126 0.000 0.977 97 G CA 0.377 45.572 45.100 0.158 0.000 0.652 97 G HN 1.071 nan 8.290 nan 0.000 0.531 98 A N -0.244 122.660 122.820 0.140 0.000 2.307 98 A HA 0.608 4.928 4.320 0.001 0.000 0.218 98 A C 1.338 179.083 177.584 0.267 0.000 1.228 98 A CA 1.753 53.891 52.037 0.168 0.000 0.857 98 A CB -0.123 18.961 19.000 0.140 0.000 0.897 98 A HN 1.673 nan 8.150 nan 0.000 0.495 99 T N -4.235 110.421 114.554 0.170 0.000 2.950 99 T HA 0.658 5.009 4.350 0.001 0.000 0.288 99 T C 0.456 175.149 174.700 -0.012 0.000 1.035 99 T CA 0.059 62.183 62.100 0.040 0.000 1.028 99 T CB 1.441 70.249 68.868 -0.101 0.000 1.109 99 T HN 1.920 nan 8.240 nan 0.000 0.514 100 G N -0.346 108.391 108.800 -0.105 0.000 2.760 100 G HA2 0.344 4.305 3.960 0.001 0.000 0.246 100 G HA3 0.344 4.305 3.960 0.001 0.000 0.246 100 G C 0.641 175.546 174.900 0.008 0.000 1.359 100 G CA 0.214 45.281 45.100 -0.055 0.000 0.861 100 G HN 2.551 nan 8.290 nan 0.000 0.541 101 G N -0.288 108.520 108.800 0.013 0.000 2.611 101 G HA2 -0.203 3.757 3.960 0.001 0.000 0.301 101 G HA3 -0.203 3.757 3.960 0.001 0.000 0.301 101 G C 0.492 175.426 174.900 0.057 0.000 1.233 101 G CA 1.105 46.231 45.100 0.043 0.000 0.993 101 G HN 1.531 nan 8.290 nan 0.000 0.553 102 R N 0.850 121.414 120.500 0.107 0.000 2.288 102 R HA 0.357 4.698 4.340 0.001 0.000 0.330 102 R C 1.605 177.957 176.300 0.086 0.000 1.069 102 R CA -0.273 55.875 56.100 0.080 0.000 0.941 102 R CB 0.209 30.568 30.300 0.099 0.000 0.998 102 R HN 0.428 nan 8.270 nan 0.000 0.452 103 L N 2.343 123.598 121.223 0.053 0.000 2.275 103 L HA -0.185 4.155 4.340 0.001 0.000 0.215 103 L C 1.686 178.615 176.870 0.099 0.000 1.119 103 L CA 0.797 55.706 54.840 0.114 0.000 0.790 103 L CB -0.425 41.683 42.059 0.082 0.000 0.919 103 L HN 0.657 nan 8.230 nan 0.000 0.443 104 D N -1.275 119.096 120.400 -0.048 0.000 2.218 104 D HA -0.244 4.397 4.640 0.001 0.000 0.204 104 D C 1.835 178.080 176.300 -0.091 0.000 0.976 104 D CA 1.489 55.423 54.000 -0.111 0.000 0.853 104 D CB -0.443 40.229 40.800 -0.213 0.000 0.939 104 D HN 0.374 nan 8.370 nan 0.000 0.481 105 H N -0.281 118.834 119.070 0.075 0.000 2.343 105 H HA 0.086 4.643 4.556 0.001 0.000 0.303 105 H C 0.976 176.350 175.328 0.078 0.000 1.068 105 H CA 0.212 56.299 56.048 0.065 0.000 1.359 105 H CB -0.897 28.909 29.762 0.073 0.000 1.402 105 H HN 0.209 nan 8.280 nan 0.000 0.515 109 A N 0.915 123.661 122.820 -0.124 0.000 1.978 109 A HA 0.206 4.526 4.320 0.001 0.000 0.220 109 A C 2.317 179.770 177.584 -0.218 0.000 1.170 109 A CA 1.616 53.567 52.037 -0.144 0.000 0.636 109 A CB -0.451 18.471 19.000 -0.130 0.000 0.810 109 A HN 0.427 nan 8.150 nan 0.000 0.448 110 L N -1.113 119.909 121.223 -0.336 0.000 2.156 110 L HA -0.206 4.134 4.340 0.001 0.000 0.208 110 L C 2.791 179.529 176.870 -0.220 0.000 1.095 110 L CA 1.211 55.866 54.840 -0.307 0.000 0.770 110 L CB -0.607 41.228 42.059 -0.373 0.000 0.914 110 L HN 0.476 nan 8.230 nan 0.000 0.439 111 Q N 0.191 119.883 119.800 -0.180 0.000 2.135 111 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 111 Q C 2.311 178.230 176.000 -0.134 0.000 0.981 111 Q CA 1.474 57.185 55.803 -0.153 0.000 0.856 111 Q CB -0.155 28.520 28.738 -0.104 0.000 0.902 111 Q HN 0.542 nan 8.270 nan 0.000 0.425 112 I N 0.587 121.109 120.570 -0.081 0.000 2.179 112 I HA -0.303 3.867 4.170 0.001 0.000 0.242 112 I C 2.087 178.223 176.117 0.032 0.000 1.088 112 I CA 1.138 62.446 61.300 0.013 0.000 1.357 112 I CB -0.298 37.719 38.000 0.028 0.000 1.051 112 I HN 0.204 nan 8.210 nan 0.000 0.409 113 L N 0.309 121.485 121.223 -0.078 0.000 2.187 113 L HA -0.199 4.141 4.340 0.001 0.000 0.213 113 L C 2.020 178.731 176.870 -0.265 0.000 1.100 113 L CA 1.348 56.139 54.840 -0.080 0.000 0.765 113 L CB -0.539 41.473 42.059 -0.079 0.000 0.904 113 L HN 0.309 nan 8.230 nan 0.000 0.437 114 E N -0.437 119.464 120.200 -0.497 0.000 2.478 114 E HA 0.022 4.373 4.350 0.001 0.000 0.194 114 E C 0.167 176.498 176.600 -0.449 0.000 1.045 114 E CA -0.122 55.700 56.400 -0.963 0.000 0.868 114 E CB 0.225 29.448 29.700 -0.797 0.000 0.885 114 E HN 0.345 nan 8.360 nan 0.000 0.505 115 K N 2.715 123.003 120.400 -0.187 0.000 2.472 115 K HA -0.014 4.307 4.320 0.001 0.000 0.280 115 K C -1.591 174.926 176.600 -0.138 0.000 1.028 115 K CA -0.773 55.411 56.287 -0.172 0.000 1.045 115 K CB 0.610 32.958 32.500 -0.253 0.000 0.902 115 K HN -0.015 nan 8.250 nan 0.000 0.478 116 P HA -0.202 nan 4.420 nan 0.000 0.220 116 P C 0.989 178.240 177.300 -0.082 0.000 1.148 116 P CA 1.209 64.291 63.100 -0.031 0.000 0.803 116 P CB 0.222 31.908 31.700 -0.022 0.000 0.782 117 E N -0.712 119.343 120.200 -0.241 0.000 2.273 117 E HA -0.199 4.152 4.350 0.001 0.000 0.198 117 E C 0.981 177.441 176.600 -0.233 0.000 1.002 117 E CA 0.982 57.204 56.400 -0.297 0.000 0.828 117 E CB -0.228 29.186 29.700 -0.477 0.000 0.747 117 E HN 0.274 nan 8.360 nan 0.000 0.491 118 Y N -1.107 119.212 120.300 0.032 0.000 2.509 118 Y HA 0.329 4.879 4.550 0.001 0.000 0.270 118 Y C 2.033 177.971 175.900 0.063 0.000 1.103 118 Y CA 0.220 58.345 58.100 0.041 0.000 1.278 118 Y CB -0.471 38.010 38.460 0.034 0.000 1.087 118 Y HN 0.098 nan 8.280 nan 0.000 0.542 119 A N 1.326 124.270 122.820 0.205 0.000 1.858 119 A HA -0.127 4.194 4.320 0.001 0.000 0.216 119 A C 1.551 179.207 177.584 0.121 0.000 1.190 119 A CA 0.861 53.002 52.037 0.173 0.000 0.617 119 A CB -0.658 18.449 19.000 0.179 0.000 0.827 119 A HN 0.364 nan 8.150 nan 0.000 0.443 123 I N 0.718 121.316 120.570 0.046 0.000 2.499 123 I HA 0.437 4.608 4.170 0.001 0.000 0.296 123 I C -0.241 175.862 176.117 -0.023 0.000 0.992 123 I CA -0.339 60.963 61.300 0.004 0.000 1.297 123 I CB 1.048 39.035 38.000 -0.023 0.000 1.410 123 I HN 0.307 nan 8.210 nan 0.000 0.507 124 N N 7.939 126.608 118.700 -0.051 0.000 2.623 124 N HA 0.311 5.052 4.740 0.001 0.000 0.256 124 N C -1.599 173.855 175.510 -0.094 0.000 1.045 124 N CA -0.581 52.431 53.050 -0.063 0.000 0.863 124 N CB 0.657 39.114 38.487 -0.051 0.000 1.182 124 N HN 0.387 nan 8.380 nan 0.000 0.523 125 I N 2.693 123.197 120.570 -0.109 0.000 2.336 125 I HA 0.347 4.518 4.170 0.001 0.000 0.292 125 I C -0.047 176.003 176.117 -0.112 0.000 0.991 125 I CA -0.383 60.835 61.300 -0.137 0.000 1.227 125 I CB 1.226 39.116 38.000 -0.183 0.000 1.366 125 I HN 0.386 nan 8.210 nan 0.000 0.466 126 K N 6.553 126.871 120.400 -0.136 0.000 2.427 126 K HA 0.641 4.961 4.320 0.001 0.000 0.252 126 K C -1.126 175.367 176.600 -0.178 0.000 0.931 126 K CA -0.741 55.460 56.287 -0.143 0.000 0.793 126 K CB 2.999 35.404 32.500 -0.158 0.000 1.211 126 K HN 0.412 nan 8.250 nan 0.000 0.426 127 L N 4.475 125.613 121.223 -0.141 0.000 2.289 127 L HA 0.574 4.914 4.340 0.001 0.000 0.285 127 L C -0.348 176.427 176.870 -0.158 0.000 1.049 127 L CA -0.704 54.062 54.840 -0.124 0.000 0.804 127 L CB 0.621 42.667 42.059 -0.022 0.000 1.195 127 L HN 0.452 nan 8.230 nan 0.000 0.428 128 I N 2.322 122.748 120.570 -0.241 0.000 2.619 128 I HA 0.401 4.571 4.170 0.001 0.000 0.292 128 I C -1.218 174.874 176.117 -0.041 0.000 1.100 128 I CA -0.633 60.537 61.300 -0.216 0.000 1.043 128 I CB 2.281 40.013 38.000 -0.447 0.000 1.239 128 I HN 0.601 nan 8.210 nan 0.000 0.420 129 D N 2.444 122.892 120.400 0.080 0.000 2.732 129 D HA 0.204 4.845 4.640 0.001 0.000 0.292 129 D C 0.171 176.578 176.300 0.178 0.000 1.135 129 D CA -0.591 53.497 54.000 0.147 0.000 1.071 129 D CB 0.486 41.341 40.800 0.092 0.000 1.457 129 D HN 0.529 nan 8.370 nan 0.000 0.547 130 D N -1.433 119.047 120.400 0.134 0.000 2.354 130 D HA -0.110 4.531 4.640 0.001 0.000 0.216 130 D C 0.824 177.195 176.300 0.119 0.000 0.970 130 D CA 1.335 55.400 54.000 0.108 0.000 0.905 130 D CB -0.457 40.366 40.800 0.040 0.000 0.903 130 D HN 0.375 nan 8.370 nan 0.000 0.508 131 T N -1.545 113.101 114.554 0.154 0.000 3.016 131 T HA 0.167 4.518 4.350 0.001 0.000 0.271 131 T C 0.229 175.136 174.700 0.345 0.000 0.968 131 T CA -0.453 61.757 62.100 0.183 0.000 0.891 131 T CB 0.475 69.394 68.868 0.085 0.000 1.149 131 T HN 0.127 nan 8.240 nan 0.000 0.524 132 N N 1.221 120.093 118.700 0.287 0.000 2.455 132 N HA 0.468 5.209 4.740 0.001 0.000 0.278 132 N C -1.376 174.088 175.510 -0.076 0.000 1.291 132 N CA -0.517 52.617 53.050 0.140 0.000 0.780 132 N CB 2.852 41.375 38.487 0.061 0.000 1.520 132 N HN 0.127 nan 8.380 nan 0.000 0.486 133 E N 1.119 121.157 120.200 -0.270 0.000 2.278 133 E HA 0.506 4.857 4.350 0.001 0.000 0.272 133 E C -1.553 174.927 176.600 -0.199 0.000 0.890 133 E CA -0.350 55.853 56.400 -0.328 0.000 0.770 133 E CB 1.615 30.939 29.700 -0.627 0.000 1.212 133 E HN 0.439 nan 8.360 nan 0.000 0.415 134 I N 3.869 124.367 120.570 -0.120 0.000 2.582 134 I HA 0.348 4.518 4.170 0.001 0.000 0.292 134 I C -0.772 175.312 176.117 -0.055 0.000 1.066 134 I CA -0.605 60.659 61.300 -0.060 0.000 1.053 134 I CB 1.994 40.003 38.000 0.015 0.000 1.241 134 I HN 0.515 nan 8.210 nan 0.000 0.421 135 Q N 4.826 124.611 119.800 -0.024 0.000 2.435 135 Q HA 0.500 4.840 4.340 0.001 0.000 0.282 135 Q C -1.768 174.286 176.000 0.091 0.000 1.020 135 Q CA -0.836 54.970 55.803 0.005 0.000 0.820 135 Q CB 2.632 31.342 28.738 -0.046 0.000 1.436 135 Q HN 0.449 nan 8.270 nan 0.000 0.395 136 F N 2.163 122.075 119.950 -0.064 0.000 2.384 136 F HA 0.629 5.157 4.527 0.001 0.000 0.338 136 F C -1.001 174.751 175.800 -0.079 0.000 1.103 136 F CA -0.952 57.021 58.000 -0.044 0.000 1.157 136 F CB 0.842 39.824 39.000 -0.029 0.000 1.167 136 F HN 0.524 nan 8.300 nan 0.000 0.529 137 I N 5.877 126.032 120.570 -0.691 0.000 2.468 137 I HA 0.235 4.406 4.170 0.001 0.000 0.285 137 I C -0.439 175.193 176.117 -0.807 0.000 1.039 137 I CA -0.667 60.248 61.300 -0.643 0.000 1.074 137 I CB 1.808 39.608 38.000 -0.334 0.000 1.228 137 I HN 0.607 nan 8.210 nan 0.000 0.436 138 Q N 4.803 124.221 119.800 -0.637 0.000 2.222 138 Q HA 0.286 4.627 4.340 0.001 0.000 0.211 138 Q C 0.036 176.016 176.000 -0.033 0.000 1.013 138 Q CA -0.780 54.803 55.803 -0.366 0.000 0.993 138 Q CB 1.353 29.990 28.738 -0.167 0.000 1.151 138 Q HN 0.455 nan 8.270 nan 0.000 0.544 139 K N 0.053 120.455 120.400 0.003 0.000 2.491 139 K HA 0.207 4.528 4.320 0.001 0.000 0.279 139 K C -0.408 176.243 176.600 0.085 0.000 1.026 139 K CA 1.007 57.316 56.287 0.037 0.000 1.070 139 K CB -0.404 32.107 32.500 0.018 0.000 0.887 139 K HN 0.718 nan 8.250 nan 0.000 0.481 140 G N 2.382 111.197 108.800 0.025 0.000 2.356 140 G HA2 -0.010 3.951 3.960 0.001 0.000 0.288 140 G HA3 -0.010 3.951 3.960 0.001 0.000 0.288 140 G C -1.919 172.742 174.900 -0.399 0.000 1.302 140 G CA -0.830 44.158 45.100 -0.186 0.000 0.887 140 G HN 0.590 nan 8.290 nan 0.000 0.521 141 Q N -0.717 118.583 119.800 -0.834 0.000 2.337 141 Q HA 0.784 5.124 4.340 0.001 0.000 0.266 141 Q C -1.579 173.761 176.000 -1.100 0.000 1.023 141 Q CA -0.672 54.739 55.803 -0.653 0.000 0.829 141 Q CB 1.492 30.009 28.738 -0.368 0.000 1.306 141 Q HN 0.439 nan 8.270 nan 0.000 0.449 142 F N 0.495 120.416 119.950 -0.048 0.000 2.686 142 F HA 0.411 4.939 4.527 0.001 0.000 0.311 142 F C 0.169 175.959 175.800 -0.017 0.000 1.128 142 F CA -0.749 57.233 58.000 -0.030 0.000 0.946 142 F CB 1.720 40.702 39.000 -0.031 0.000 1.336 142 F HN 0.550 nan 8.300 nan 0.000 0.457 143 N N -0.698 118.120 118.700 0.196 0.000 2.625 143 N HA 0.715 5.455 4.740 0.001 0.000 0.276 143 N C -1.357 174.228 175.510 0.125 0.000 1.326 143 N CA -0.527 52.595 53.050 0.119 0.000 0.816 143 N CB 0.717 39.252 38.487 0.079 0.000 1.213 143 N HN 0.138 nan 8.380 nan 0.000 0.393 151 P HA -0.128 nan 4.420 nan 0.000 0.220 151 P C -0.038 177.102 177.300 -0.265 0.000 1.148 151 P CA 1.321 64.292 63.100 -0.214 0.000 0.803 151 P CB 0.297 31.751 31.700 -0.409 0.000 0.782 152 Y N 0.319 120.658 120.300 0.064 0.000 2.308 152 Y HA 0.407 4.958 4.550 0.001 0.000 0.329 152 Y C 0.785 176.680 175.900 -0.008 0.000 1.111 152 Y CA -0.673 57.444 58.100 0.028 0.000 1.179 152 Y CB 0.617 39.092 38.460 0.025 0.000 1.201 152 Y HN -0.243 nan 8.280 nan 0.000 0.483 153 I N 2.006 122.633 120.570 0.094 0.000 2.533 153 I HA 0.483 4.653 4.170 0.001 0.000 0.290 153 I C -0.635 175.345 176.117 -0.228 0.000 1.056 153 I CA -0.315 60.915 61.300 -0.116 0.000 1.057 153 I CB 2.128 40.034 38.000 -0.156 0.000 1.240 153 I HN 0.426 nan 8.210 nan 0.000 0.423 154 S N 4.611 120.072 115.700 -0.398 0.000 2.569 154 S HA 0.769 5.240 4.470 0.001 0.000 0.280 154 S C -1.225 173.026 174.600 -0.582 0.000 1.111 154 S CA -0.586 57.407 58.200 -0.345 0.000 0.887 154 S CB 1.471 64.601 63.200 -0.117 0.000 1.095 154 S HN 0.244 nan 8.310 nan 0.000 0.476 155 F N 1.903 121.877 119.950 0.041 0.000 2.493 155 F HA 0.576 5.104 4.527 0.001 0.000 0.329 155 F C -0.410 175.414 175.800 0.039 0.000 1.126 155 F CA -0.884 57.137 58.000 0.035 0.000 0.937 155 F CB 1.171 40.188 39.000 0.028 0.000 1.146 155 F HN 0.248 nan 8.300 nan 0.000 0.442 156 I N 5.367 126.057 120.570 0.201 0.000 2.389 156 I HA 0.324 4.494 4.170 0.001 0.000 0.288 156 I C -2.375 173.830 176.117 0.147 0.000 0.999 156 I CA -2.880 58.505 61.300 0.141 0.000 1.129 156 I CB 1.661 39.723 38.000 0.104 0.000 1.288 156 I HN 0.261 nan 8.210 nan 0.000 0.444 157 P HA 0.167 nan 4.420 nan 0.000 0.272 157 P C 0.386 177.757 177.300 0.118 0.000 1.223 157 P CA -0.044 63.122 63.100 0.111 0.000 0.784 157 P CB 2.048 33.796 31.700 0.080 0.000 0.923 158 V N 1.217 121.219 119.914 0.146 0.000 3.151 158 V HA 0.197 4.317 4.120 0.001 0.000 0.241 158 V C 1.322 177.476 176.094 0.100 0.000 1.173 158 V CA 1.627 64.012 62.300 0.143 0.000 1.154 158 V CB -0.144 31.835 31.823 0.260 0.000 0.898 158 V HN 0.596 nan 8.190 nan 0.000 0.473 162 T N 1.104 115.651 114.554 -0.011 0.000 2.855 162 T HA 0.734 5.084 4.350 0.001 0.000 0.281 162 T C -0.366 174.309 174.700 -0.042 0.000 1.007 162 T CA -0.583 61.504 62.100 -0.021 0.000 1.009 162 T CB 1.941 70.797 68.868 -0.019 0.000 0.983 162 T HN 0.297 nan 8.240 nan 0.000 0.455 163 V N 3.342 123.225 119.914 -0.053 0.000 3.049 163 V HA 0.614 4.735 4.120 0.001 0.000 0.309 163 V C -1.044 175.000 176.094 -0.083 0.000 1.148 163 V CA -0.856 61.389 62.300 -0.091 0.000 0.990 163 V CB 2.249 33.994 31.823 -0.130 0.000 1.039 163 V HN 0.793 nan 8.190 nan 0.000 0.430 164 I N 2.144 122.652 120.570 -0.103 0.000 2.534 164 I HA 0.485 4.656 4.170 0.001 0.000 0.286 164 I C -0.412 175.650 176.117 -0.092 0.000 1.094 164 I CA -0.076 61.178 61.300 -0.077 0.000 1.055 164 I CB 2.197 40.162 38.000 -0.059 0.000 1.225 164 I HN 0.514 nan 8.210 nan 0.000 0.435 165 S N 3.525 119.185 115.700 -0.067 0.000 2.648 165 S HA 0.858 5.328 4.470 0.001 0.000 0.305 165 S C 0.576 175.171 174.600 -0.008 0.000 1.094 165 S CA -0.323 57.850 58.200 -0.046 0.000 0.983 165 S CB 2.162 65.350 63.200 -0.020 0.000 1.101 165 S HN 0.474 nan 8.310 nan 0.000 0.514 166 L N 1.778 123.007 121.223 0.009 0.000 3.260 166 L HA 0.656 4.996 4.340 0.001 0.000 0.171 166 L C 2.287 179.175 176.870 0.030 0.000 1.315 166 L CA 0.513 55.362 54.840 0.015 0.000 0.886 166 L CB -2.033 40.031 42.059 0.008 0.000 1.431 166 L HN 0.769 nan 8.230 nan 0.000 0.583 167 K N 0.824 121.246 120.400 0.036 0.000 2.286 167 K HA 0.044 4.364 4.320 0.001 0.000 0.203 167 K C 2.220 178.851 176.600 0.052 0.000 1.045 167 K CA 2.350 58.661 56.287 0.041 0.000 0.935 167 K CB -1.811 30.715 32.500 0.043 0.000 0.737 167 K HN 1.197 nan 8.250 nan 0.000 0.460 168 G N -1.345 107.497 108.800 0.071 0.000 2.547 168 G HA2 0.343 4.304 3.960 0.001 0.000 0.214 168 G HA3 0.343 4.304 3.960 0.001 0.000 0.214 168 G C 1.056 175.996 174.900 0.067 0.000 1.254 168 G CA 2.090 47.241 45.100 0.086 0.000 0.817 168 G HN 1.114 nan 8.290 nan 0.000 0.551 169 F N -1.322 118.666 119.950 0.063 0.000 4.325 169 F HA 0.754 5.281 4.527 0.001 0.000 0.323 169 F C 1.571 177.394 175.800 0.037 0.000 1.230 169 F CA 0.781 58.810 58.000 0.049 0.000 0.897 169 F CB -0.143 38.891 39.000 0.056 0.000 1.899 169 F HN 0.549 nan 8.300 nan 0.000 0.484 170 K N -0.956 119.464 120.400 0.034 0.000 2.217 170 K HA 0.520 4.841 4.320 0.001 0.000 0.186 170 K C 1.929 178.539 176.600 0.017 0.000 1.082 170 K CA 1.796 58.097 56.287 0.022 0.000 1.075 170 K CB -1.599 30.914 32.500 0.021 0.000 1.448 170 K HN 2.728 nan 8.250 nan 0.000 0.464 171 Y N 0.085 120.393 120.300 0.014 0.000 2.861 171 Y HA -0.003 4.548 4.550 0.001 0.000 0.091 171 Y C -0.113 175.780 175.900 -0.013 0.000 1.957 171 Y CA 0.113 58.215 58.100 0.002 0.000 1.092 171 Y CB -2.570 35.890 38.460 -0.001 0.000 1.742 171 Y HN 0.742 nan 8.280 nan 0.000 0.314 172 N N 3.752 122.445 118.700 -0.011 0.000 2.448 172 N HA 0.670 5.411 4.740 0.001 0.000 0.279 172 N C 0.417 175.917 175.510 -0.016 0.000 1.025 172 N CA -0.344 52.696 53.050 -0.016 0.000 0.898 172 N CB 1.593 40.074 38.487 -0.010 0.000 1.303 172 N HN 1.213 nan 8.380 nan 0.000 0.495 173 L N 0.727 121.936 121.223 -0.024 0.000 3.781 173 L HA -0.235 4.106 4.340 0.001 0.000 0.426 173 L C -0.356 176.504 176.870 -0.016 0.000 1.197 173 L CA 0.877 55.704 54.840 -0.021 0.000 0.907 173 L CB -0.989 41.060 42.059 -0.017 0.000 1.812 173 L HN 0.767 nan 8.230 nan 0.000 0.956 174 Q N 1.380 121.170 119.800 -0.017 0.000 2.296 174 Q HA 0.233 4.574 4.340 0.001 0.000 0.263 174 Q C 0.531 176.527 176.000 -0.007 0.000 1.026 174 Q CA 0.446 56.244 55.803 -0.008 0.000 0.912 174 Q CB 0.554 29.289 28.738 -0.005 0.000 1.198 174 Q HN 0.549 nan 8.270 nan 0.000 0.407 175 N N 2.664 121.364 118.700 -0.000 0.000 2.503 175 N HA 0.076 4.816 4.740 0.001 0.000 0.267 175 N C -0.453 175.064 175.510 0.011 0.000 1.214 175 N CA -0.406 52.646 53.050 0.003 0.000 0.959 175 N CB 0.710 39.200 38.487 0.005 0.000 1.142 175 N HN 0.485 nan 8.380 nan 0.000 0.455 185 T N -0.171 114.440 114.554 0.095 0.000 3.418 185 T HA 0.485 4.836 4.350 0.001 0.000 0.239 185 T C 0.646 175.416 174.700 0.117 0.000 0.905 185 T CA 0.768 62.946 62.100 0.130 0.000 0.929 185 T CB -1.405 67.589 68.868 0.209 0.000 1.121 185 T HN 0.709 nan 8.240 nan 0.000 0.608 186 I N 0.894 121.506 120.570 0.071 0.000 3.838 186 I HA 0.271 4.441 4.170 0.001 0.000 0.320 186 I C 0.955 177.078 176.117 0.010 0.000 1.429 186 I CA -0.225 61.098 61.300 0.038 0.000 1.223 186 I CB -0.228 37.789 38.000 0.028 0.000 1.147 186 I HN 0.427 nan 8.210 nan 0.000 0.410 187 S N 0.785 116.505 115.700 0.033 0.000 3.907 187 S HA 0.070 4.541 4.470 0.001 0.000 0.094 187 S C -0.281 174.404 174.600 0.142 0.000 0.860 187 S CA -0.587 57.642 58.200 0.050 0.000 0.828 187 S CB -0.522 62.662 63.200 -0.026 0.000 1.108 187 S HN 0.306 nan 8.310 nan 0.000 0.715 188 N N 1.940 120.713 118.700 0.122 0.000 2.285 188 N HA 0.454 5.195 4.740 0.001 0.000 0.262 188 N C 0.615 176.212 175.510 0.145 0.000 1.299 188 N CA 0.772 53.900 53.050 0.130 0.000 0.930 188 N CB 0.456 39.019 38.487 0.126 0.000 1.157 188 N HN 0.740 nan 8.380 nan 0.000 0.532 189 E N -1.143 119.106 120.200 0.083 0.000 4.176 189 E HA 0.534 4.885 4.350 0.001 0.000 0.222 189 E C -0.506 176.096 176.600 0.003 0.000 1.142 189 E CA 0.003 56.406 56.400 0.006 0.000 1.400 189 E CB -0.585 29.099 29.700 -0.027 0.000 1.206 189 E HN 0.692 nan 8.360 nan 0.000 0.413 195 G N 1.140 109.967 108.800 0.045 0.000 2.667 195 G HA2 0.602 4.563 3.960 0.001 0.000 0.294 195 G HA3 0.602 4.563 3.960 0.001 0.000 0.294 195 G C -1.893 173.040 174.900 0.055 0.000 1.467 195 G CA -0.365 44.767 45.100 0.053 0.000 0.852 195 G HN 0.154 nan 8.290 nan 0.000 0.521 196 N N 0.008 118.733 118.700 0.043 0.000 2.272 196 N HA 0.778 5.519 4.740 0.001 0.000 0.305 196 N C -0.999 174.516 175.510 0.010 0.000 1.103 196 N CA -0.811 52.255 53.050 0.025 0.000 0.791 196 N CB 2.825 41.313 38.487 0.001 0.000 1.356 196 N HN 0.517 nan 8.380 nan 0.000 0.486 197 I N 0.539 121.104 120.570 -0.009 0.000 2.649 197 I HA 0.292 4.463 4.170 0.001 0.000 0.289 197 I C -1.494 174.580 176.117 -0.072 0.000 1.222 197 I CA -0.359 60.892 61.300 -0.081 0.000 1.046 197 I CB 1.759 39.671 38.000 -0.147 0.000 1.272 197 I HN 0.689 nan 8.210 nan 0.000 0.425 198 E N 8.209 128.345 120.200 -0.107 0.000 2.218 198 E HA 0.419 4.769 4.350 0.001 0.000 0.263 198 E C -1.322 175.220 176.600 -0.097 0.000 0.879 198 E CA -0.750 55.590 56.400 -0.100 0.000 0.762 198 E CB 1.692 31.330 29.700 -0.103 0.000 1.166 198 E HN 0.476 nan 8.360 nan 0.000 0.415 199 I N 6.646 127.178 120.570 -0.064 0.000 2.281 199 I HA 0.066 4.236 4.170 0.001 0.000 0.293 199 I C 1.001 177.089 176.117 -0.048 0.000 1.085 199 I CA -0.088 61.178 61.300 -0.056 0.000 1.257 199 I CB 0.287 38.272 38.000 -0.024 0.000 1.430 199 I HN 0.751 nan 8.210 nan 0.000 0.489 200 I N 4.608 125.147 120.570 -0.051 0.000 2.353 200 I HA -0.076 4.094 4.170 0.001 0.000 0.248 200 I C 1.061 177.162 176.117 -0.026 0.000 1.119 200 I CA 1.275 62.550 61.300 -0.040 0.000 1.417 200 I CB -0.071 37.907 38.000 -0.037 0.000 1.078 200 I HN 0.544 nan 8.210 nan 0.000 0.421 201 E N -1.203 118.985 120.200 -0.020 0.000 2.390 201 E HA 0.495 4.845 4.350 0.001 0.000 0.277 201 E C -0.058 176.542 176.600 -0.000 0.000 0.939 201 E CA -0.026 56.370 56.400 -0.007 0.000 0.769 201 E CB 2.192 31.890 29.700 -0.003 0.000 1.251 201 E HN 0.128 nan 8.360 nan 0.000 0.450 202 G N 1.551 110.360 108.800 0.015 0.000 2.593 202 G HA2 -0.190 3.770 3.960 0.001 0.000 0.237 202 G HA3 -0.190 3.770 3.960 0.001 0.000 0.237 202 G C -0.540 174.373 174.900 0.022 0.000 1.312 202 G CA -0.141 44.978 45.100 0.032 0.000 0.896 202 G HN 1.010 nan 8.290 nan 0.000 0.574 203 S N -1.748 113.980 115.700 0.046 0.000 2.556 203 S HA 0.898 5.368 4.470 0.001 0.000 0.271 203 S C -0.545 174.089 174.600 0.056 0.000 1.135 203 S CA 0.324 58.516 58.200 -0.014 0.000 0.858 203 S CB 1.912 65.188 63.200 0.126 0.000 1.114 203 S HN 2.441 nan 8.310 nan 0.000 0.468 204 V N -0.042 119.854 119.914 -0.031 0.000 2.971 204 V HA 0.738 4.859 4.120 0.001 0.000 0.309 204 V C -0.722 175.464 176.094 0.153 0.000 1.130 204 V CA -1.050 61.314 62.300 0.107 0.000 0.964 204 V CB 1.134 33.026 31.823 0.115 0.000 1.029 204 V HN 1.001 nan 8.190 nan 0.000 0.427 208 R N 5.060 125.468 120.500 -0.152 0.000 2.346 208 R HA 0.713 5.054 4.340 0.001 0.000 0.311 208 R C -0.767 175.568 176.300 0.058 0.000 0.983 208 R CA -0.696 55.343 56.100 -0.101 0.000 0.880 208 R CB 2.070 32.223 30.300 -0.246 0.000 1.100 208 R HN 0.590 nan 8.270 nan 0.000 0.453 209 S N 1.696 117.563 115.700 0.280 0.000 2.634 209 S HA 0.440 4.910 4.470 0.001 0.000 0.296 209 S C -0.574 174.315 174.600 0.483 0.000 1.104 209 S CA -1.020 57.422 58.200 0.402 0.000 0.920 209 S CB 2.174 65.509 63.200 0.225 0.000 1.111 209 S HN 0.521 nan 8.310 nan 0.000 0.493 210 K N 0.287 120.871 120.400 0.307 0.000 2.185 210 K HA 0.448 4.769 4.320 0.001 0.000 0.240 210 K C -1.203 175.519 176.600 0.203 0.000 0.983 210 K CA -0.782 55.554 56.287 0.081 0.000 0.873 210 K CB 0.879 33.244 32.500 -0.225 0.000 1.118 210 K HN 0.459 nan 8.250 nan 0.000 0.441 211 D N 1.698 122.183 120.400 0.142 0.000 2.352 211 D HA 0.051 4.692 4.640 0.001 0.000 0.245 211 D C -0.629 175.726 176.300 0.092 0.000 1.224 211 D CA 0.174 54.309 54.000 0.225 0.000 0.879 211 D CB 0.860 41.741 40.800 0.135 0.000 1.057 211 D HN 0.401 nan 8.370 nan 0.000 0.491 212 E N 0.000 120.247 120.200 0.079 0.000 2.725 212 E HA 0.000 4.351 4.350 0.001 0.000 0.291 212 E CA 0.000 56.416 56.400 0.027 0.000 0.976 212 E CB 0.000 29.706 29.700 0.010 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440