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 3mi2_1_B DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.596 176.600 -0.006 0.000 0.988 34 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 34 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 35 E N 3.481 123.667 120.200 -0.022 0.000 2.316 35 E HA 0.226 4.578 4.350 0.004 0.000 0.275 35 E C -0.789 175.793 176.600 -0.031 0.000 1.029 35 E CA -0.323 56.063 56.400 -0.024 0.000 0.871 35 E CB 0.637 30.307 29.700 -0.051 0.000 1.022 35 E HN 0.343 nan 8.360 nan 0.000 0.418 36 L N 3.626 124.849 121.223 -0.001 0.000 2.375 36 L HA 0.264 4.606 4.340 0.004 0.000 0.271 36 L C 0.584 177.453 176.870 -0.001 0.000 1.107 36 L CA -0.713 54.133 54.840 0.009 0.000 0.806 36 L CB 1.354 43.439 42.059 0.044 0.000 1.146 36 L HN 0.653 nan 8.230 nan 0.000 0.447 37 S N 0.849 116.552 115.700 0.004 0.000 2.589 37 S HA 0.119 4.592 4.470 0.004 0.000 0.265 37 S C 1.031 175.703 174.600 0.120 0.000 1.342 37 S CA -0.351 57.869 58.200 0.033 0.000 1.005 37 S CB 0.371 63.619 63.200 0.079 0.000 0.909 37 S HN 0.383 nan 8.310 nan 0.000 0.555 38 F N 1.485 121.560 119.950 0.208 0.000 2.126 38 F HA 0.092 4.621 4.527 0.004 0.000 0.299 38 F C 2.711 178.568 175.800 0.094 0.000 1.096 38 F CA 1.189 59.242 58.000 0.088 0.000 1.255 38 F CB -1.516 37.488 39.000 0.007 0.000 0.997 38 F HN 0.797 nan 8.300 nan 0.000 0.479 39 G N -0.715 108.265 108.800 0.300 0.000 2.422 39 G HA2 -0.126 3.837 3.960 0.004 0.000 0.218 39 G HA3 -0.126 3.837 3.960 0.004 0.000 0.218 39 G C 1.889 176.870 174.900 0.135 0.000 1.146 39 G CA 0.860 46.076 45.100 0.193 0.000 0.769 39 G HN 0.472 nan 8.290 nan 0.000 0.547 40 A N 0.734 123.627 122.820 0.123 0.000 1.929 40 A HA 0.099 4.421 4.320 0.004 0.000 0.216 40 A C 2.411 180.046 177.584 0.085 0.000 1.176 40 A CA 1.328 53.416 52.037 0.085 0.000 0.628 40 A CB -0.311 18.728 19.000 0.065 0.000 0.816 40 A HN 0.333 nan 8.150 nan 0.000 0.444 41 R N -0.267 120.303 120.500 0.116 0.000 2.120 41 R HA -0.077 4.266 4.340 0.004 0.000 0.234 41 R C 2.262 178.608 176.300 0.077 0.000 1.123 41 R CA 1.073 57.237 56.100 0.107 0.000 0.975 41 R CB -0.453 29.944 30.300 0.162 0.000 0.866 41 R HN 0.492 nan 8.270 nan 0.000 0.446 42 A N 1.100 123.973 122.820 0.088 0.000 2.125 42 A HA -0.171 4.152 4.320 0.004 0.000 0.219 42 A C 1.449 179.053 177.584 0.034 0.000 1.156 42 A CA 1.296 53.367 52.037 0.055 0.000 0.671 42 A CB -0.151 18.889 19.000 0.066 0.000 0.794 42 A HN 0.350 nan 8.150 nan 0.000 0.459 43 E N -0.798 119.425 120.200 0.038 0.000 2.481 43 E HA 0.233 4.586 4.350 0.004 0.000 0.198 43 E C -0.355 176.253 176.600 0.014 0.000 1.027 43 E CA -0.481 55.933 56.400 0.024 0.000 0.900 43 E CB 0.115 29.832 29.700 0.030 0.000 0.993 43 E HN 0.539 nan 8.360 nan 0.000 0.482 44 L N 1.967 123.199 121.223 0.014 0.000 2.514 44 L HA -0.025 4.317 4.340 0.004 0.000 0.280 44 L C -1.373 175.492 176.870 -0.007 0.000 1.223 44 L CA -0.981 53.863 54.840 0.007 0.000 0.864 44 L CB 0.207 42.269 42.059 0.004 0.000 1.118 44 L HN -0.127 nan 8.230 nan 0.000 0.494 45 P HA -0.167 nan 4.420 nan 0.000 0.216 45 P C 0.809 178.097 177.300 -0.021 0.000 1.153 45 P CA 1.584 64.678 63.100 -0.008 0.000 0.858 45 P CB 0.140 31.840 31.700 0.000 0.000 0.789 46 R N -1.654 118.829 120.500 -0.029 0.000 2.334 46 R HA 0.180 4.523 4.340 0.004 0.000 0.220 46 R C 0.461 176.710 176.300 -0.086 0.000 0.917 46 R CA -0.585 55.486 56.100 -0.047 0.000 1.073 46 R CB -0.430 29.848 30.300 -0.038 0.000 1.056 46 R HN 0.191 nan 8.270 nan 0.000 0.506 47 I N 1.559 122.084 120.570 -0.076 0.000 2.710 47 I HA -0.126 4.046 4.170 0.004 0.000 0.286 47 I C 0.640 176.725 176.117 -0.055 0.000 1.181 47 I CA 0.089 61.340 61.300 -0.083 0.000 1.430 47 I CB 0.142 38.113 38.000 -0.048 0.000 1.367 47 I HN 0.127 nan 8.210 nan 0.000 0.577 48 H N 8.940 127.923 119.070 -0.145 0.000 2.652 48 H HA 0.178 4.737 4.556 0.005 0.000 0.349 48 H C -1.905 173.383 175.328 -0.067 0.000 1.099 48 H CA -1.515 54.475 56.048 -0.097 0.000 1.417 48 H CB 1.359 31.047 29.762 -0.124 0.000 1.457 48 H HN 0.442 nan 8.280 nan 0.000 0.568 49 P HA -0.173 nan 4.420 nan 0.000 0.216 49 P C 1.631 178.997 177.300 0.109 0.000 1.150 49 P CA 0.831 63.905 63.100 -0.044 0.000 0.843 49 P CB 0.337 31.964 31.700 -0.122 0.000 0.787 50 V N 0.013 120.131 119.914 0.341 0.000 2.358 50 V HA -0.211 3.912 4.120 0.004 0.000 0.246 50 V C 2.483 178.604 176.094 0.046 0.000 1.047 50 V CA 2.079 64.477 62.300 0.163 0.000 1.035 50 V CB -1.729 30.154 31.823 0.101 0.000 0.658 50 V HN 0.099 nan 8.190 nan 0.000 0.452 51 A N -0.512 122.330 122.820 0.035 0.000 1.902 51 A HA -0.247 4.076 4.320 0.004 0.000 0.217 51 A C 2.567 180.139 177.584 -0.021 0.000 1.181 51 A CA 2.313 54.323 52.037 -0.045 0.000 0.623 51 A CB -0.790 18.160 19.000 -0.084 0.000 0.818 51 A HN 0.478 nan 8.150 nan 0.000 0.443 52 S N -0.630 115.074 115.700 0.007 0.000 2.368 52 S HA -0.189 4.284 4.470 0.004 0.000 0.224 52 S C 2.118 176.723 174.600 0.008 0.000 1.029 52 S CA 1.849 60.053 58.200 0.006 0.000 0.988 52 S CB -0.318 62.884 63.200 0.003 0.000 0.838 52 S HN 0.615 nan 8.310 nan 0.000 0.462 53 K N 0.131 120.537 120.400 0.010 0.000 2.032 53 K HA -0.127 4.196 4.320 0.004 0.000 0.209 53 K C 2.158 178.756 176.600 -0.002 0.000 1.048 53 K CA 1.590 57.881 56.287 0.007 0.000 0.927 53 K CB -0.383 32.125 32.500 0.013 0.000 0.712 53 K HN 0.375 nan 8.250 nan 0.000 0.441 54 L N 1.530 122.743 121.223 -0.017 0.000 1.994 54 L HA -0.142 4.201 4.340 0.004 0.000 0.208 54 L C 2.012 178.841 176.870 -0.068 0.000 1.071 54 L CA 1.571 56.386 54.840 -0.043 0.000 0.745 54 L CB -0.455 41.561 42.059 -0.072 0.000 0.892 54 L HN 0.235 nan 8.230 nan 0.000 0.431 55 L N -0.851 120.335 121.223 -0.062 0.000 2.046 55 L HA -0.208 4.135 4.340 0.004 0.000 0.208 55 L C 2.792 179.680 176.870 0.031 0.000 1.077 55 L CA 1.321 56.132 54.840 -0.049 0.000 0.747 55 L CB -0.516 41.557 42.059 0.023 0.000 0.896 55 L HN 0.244 nan 8.230 nan 0.000 0.432 56 R N 0.076 120.598 120.500 0.037 0.000 2.081 56 R HA -0.181 4.161 4.340 0.004 0.000 0.235 56 R C 2.254 178.581 176.300 0.046 0.000 1.131 56 R CA 1.739 57.873 56.100 0.056 0.000 0.960 56 R CB -0.529 29.794 30.300 0.039 0.000 0.856 56 R HN 0.338 nan 8.270 nan 0.000 0.436 57 L N -1.907 119.327 121.223 0.018 0.000 2.217 57 L HA 0.051 4.394 4.340 0.004 0.000 0.211 57 L C 2.085 178.953 176.870 -0.003 0.000 1.107 57 L CA 1.410 56.257 54.840 0.012 0.000 0.783 57 L CB -0.536 41.532 42.059 0.016 0.000 0.919 57 L HN -0.013 nan 8.230 nan 0.000 0.442 58 M N -0.332 119.255 119.600 -0.021 0.000 2.080 58 M HA -0.206 4.276 4.480 0.004 0.000 0.260 58 M C 2.487 178.841 176.300 0.090 0.000 1.068 58 M CA 2.056 57.337 55.300 -0.031 0.000 1.109 58 M CB -0.426 32.045 32.600 -0.216 0.000 1.342 58 M HN 0.373 nan 8.290 nan 0.000 0.405 59 Q N 0.795 120.725 119.800 0.216 0.000 2.050 59 Q HA -0.176 4.167 4.340 0.004 0.000 0.202 59 Q C 1.905 177.986 176.000 0.137 0.000 0.980 59 Q CA 1.833 57.840 55.803 0.340 0.000 0.840 59 Q CB -0.202 28.727 28.738 0.318 0.000 0.898 59 Q HN 0.372 nan 8.270 nan 0.000 0.424 60 K N -0.129 120.308 120.400 0.062 0.000 2.057 60 K HA -0.153 4.170 4.320 0.004 0.000 0.207 60 K C 1.360 177.927 176.600 -0.054 0.000 1.049 60 K CA 1.502 57.799 56.287 0.018 0.000 0.931 60 K CB 0.021 32.532 32.500 0.018 0.000 0.714 60 K HN 0.070 nan 8.250 nan 0.000 0.440 61 K N 0.437 120.773 120.400 -0.106 0.000 2.404 61 K HA 0.044 4.367 4.320 0.004 0.000 0.194 61 K C -0.576 175.805 176.600 -0.365 0.000 1.023 61 K CA 0.186 56.376 56.287 -0.161 0.000 1.094 61 K CB 0.502 32.944 32.500 -0.096 0.000 0.841 61 K HN 0.191 nan 8.250 nan 0.000 0.523 62 E N 1.136 120.949 120.200 -0.645 0.000 2.252 62 E HA -0.200 4.152 4.350 0.004 0.000 0.218 62 E C -0.629 175.220 176.600 -1.252 0.000 1.253 62 E CA 0.571 55.992 56.400 -1.632 0.000 0.705 62 E CB -1.514 27.422 29.700 -1.274 0.000 1.172 62 E HN 0.165 nan 8.360 nan 0.000 0.369 63 T N 0.725 114.902 114.554 -0.627 0.000 2.971 63 T HA 0.398 4.750 4.350 0.004 0.000 0.304 63 T C -0.423 174.337 174.700 0.101 0.000 1.038 63 T CA -0.641 61.382 62.100 -0.129 0.000 1.007 63 T CB 0.829 69.639 68.868 -0.095 0.000 1.055 63 T HN 0.259 nan 8.240 nan 0.000 0.451 64 N N 4.631 123.485 118.700 0.257 0.000 2.416 64 N HA 0.203 4.945 4.740 0.004 0.000 0.267 64 N C -0.672 174.901 175.510 0.105 0.000 1.294 64 N CA -0.505 52.623 53.050 0.130 0.000 0.891 64 N CB 0.216 38.801 38.487 0.163 0.000 1.238 64 N HN 0.408 nan 8.380 nan 0.000 0.508 65 L N 0.569 121.841 121.223 0.081 0.000 2.282 65 L HA 0.521 4.864 4.340 0.004 0.000 0.288 65 L C -0.823 176.051 176.870 0.007 0.000 1.033 65 L CA -0.902 53.973 54.840 0.058 0.000 0.807 65 L CB 1.318 43.416 42.059 0.065 0.000 1.209 65 L HN 0.275 nan 8.230 nan 0.000 0.423 66 C N 6.717 126.020 119.300 0.005 0.000 2.264 66 C HA 0.556 5.018 4.460 0.004 0.000 0.324 66 C C -0.088 174.867 174.990 -0.058 0.000 1.267 66 C CA -1.044 57.969 59.018 -0.009 0.000 1.618 66 C CB -0.167 27.605 27.740 0.055 0.000 2.278 66 C HN 0.871 nan 8.230 nan 0.000 0.499 67 L N 6.132 127.287 121.223 -0.112 0.000 2.361 67 L HA 0.343 4.686 4.340 0.004 0.000 0.278 67 L C 0.555 177.345 176.870 -0.133 0.000 1.113 67 L CA 0.928 55.683 54.840 -0.142 0.000 0.849 67 L CB 1.147 43.093 42.059 -0.187 0.000 1.155 67 L HN 0.760 nan 8.230 nan 0.000 0.452 68 S N 4.731 120.354 115.700 -0.127 0.000 2.485 68 S HA 0.546 5.018 4.470 0.004 0.000 0.312 68 S C 0.414 174.944 174.600 -0.115 0.000 1.102 68 S CA -0.399 57.721 58.200 -0.134 0.000 1.066 68 S CB -0.149 62.989 63.200 -0.104 0.000 1.102 68 S HN 0.872 nan 8.310 nan 0.000 0.519 69 A N 4.756 127.502 122.820 -0.123 0.000 3.037 69 A HA 0.259 4.581 4.320 0.004 0.000 0.272 69 A C -0.168 177.382 177.584 -0.056 0.000 1.723 69 A CA -0.498 51.484 52.037 -0.092 0.000 1.413 69 A CB -0.261 18.682 19.000 -0.095 0.000 1.112 69 A HN 0.717 nan 8.150 nan 0.000 0.606 70 D N 1.927 122.307 120.400 -0.034 0.000 2.522 70 D HA 0.353 4.996 4.640 0.004 0.000 0.218 70 D C 0.033 176.332 176.300 -0.001 0.000 1.149 70 D CA 0.417 54.422 54.000 0.008 0.000 0.981 70 D CB 0.803 41.622 40.800 0.032 0.000 1.041 70 D HN 0.392 nan 8.370 nan 0.000 0.518 71 V N -1.126 118.786 119.914 -0.002 0.000 3.078 71 V HA 0.596 4.719 4.120 0.004 0.000 0.311 71 V C 0.805 176.902 176.094 0.004 0.000 1.138 71 V CA -0.865 61.432 62.300 -0.004 0.000 1.007 71 V CB 1.946 33.762 31.823 -0.013 0.000 1.045 71 V HN 0.182 nan 8.190 nan 0.000 0.432 72 S N 1.333 117.036 115.700 0.006 0.000 2.524 72 S HA 0.373 4.846 4.470 0.004 0.000 0.215 72 S C 0.083 174.694 174.600 0.018 0.000 0.986 72 S CA 0.134 58.342 58.200 0.014 0.000 0.911 72 S CB 0.081 63.289 63.200 0.013 0.000 0.805 72 S HN 0.886 nan 8.310 nan 0.000 0.501 73 L N 1.950 123.178 121.223 0.009 0.000 2.305 73 L HA 0.790 5.133 4.340 0.004 0.000 0.284 73 L C 1.034 177.903 176.870 -0.002 0.000 1.013 73 L CA -0.253 54.591 54.840 0.006 0.000 0.819 73 L CB 1.105 43.165 42.059 0.001 0.000 1.227 73 L HN 0.103 nan 8.230 nan 0.000 0.417 74 A N 4.564 127.381 122.820 -0.005 0.000 1.927 74 A HA -0.252 4.071 4.320 0.004 0.000 0.220 74 A C 2.220 179.789 177.584 -0.024 0.000 1.185 74 A CA 2.147 54.170 52.037 -0.024 0.000 0.639 74 A CB -0.481 18.493 19.000 -0.043 0.000 0.820 74 A HN 0.915 nan 8.150 nan 0.000 0.451 75 R N -0.179 120.311 120.500 -0.018 0.000 2.081 75 R HA -0.166 4.177 4.340 0.004 0.000 0.235 75 R C 2.146 178.439 176.300 -0.011 0.000 1.131 75 R CA 1.968 58.060 56.100 -0.014 0.000 0.960 75 R CB -0.353 29.940 30.300 -0.011 0.000 0.856 75 R HN 0.705 nan 8.270 nan 0.000 0.436 76 E N -0.176 120.018 120.200 -0.011 0.000 2.072 76 E HA -0.188 4.165 4.350 0.004 0.000 0.191 76 E C 1.883 178.473 176.600 -0.017 0.000 0.985 76 E CA 1.056 57.449 56.400 -0.012 0.000 0.801 76 E CB -0.109 29.584 29.700 -0.012 0.000 0.750 76 E HN 0.300 nan 8.360 nan 0.000 0.452 77 L N 1.039 122.251 121.223 -0.019 0.000 2.013 77 L HA -0.226 4.117 4.340 0.004 0.000 0.212 77 L C 2.070 178.932 176.870 -0.013 0.000 1.073 77 L CA 1.804 56.629 54.840 -0.024 0.000 0.753 77 L CB -0.492 41.550 42.059 -0.028 0.000 0.890 77 L HN 0.225 nan 8.230 nan 0.000 0.432 78 L N -1.268 119.952 121.223 -0.006 0.000 2.109 78 L HA -0.166 4.176 4.340 0.004 0.000 0.207 78 L C 2.660 179.545 176.870 0.025 0.000 1.086 78 L CA 1.169 56.019 54.840 0.016 0.000 0.760 78 L CB -0.601 41.460 42.059 0.004 0.000 0.910 78 L HN 0.381 nan 8.230 nan 0.000 0.437 79 Q N 0.044 119.849 119.800 0.009 0.000 2.084 79 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 79 Q C 2.375 178.373 176.000 -0.003 0.000 0.978 79 Q CA 1.363 57.171 55.803 0.008 0.000 0.844 79 Q CB -0.160 28.578 28.738 -0.000 0.000 0.898 79 Q HN 0.499 nan 8.270 nan 0.000 0.426 80 L N 0.017 121.228 121.223 -0.020 0.000 2.046 80 L HA -0.185 4.158 4.340 0.004 0.000 0.208 80 L C 2.525 179.357 176.870 -0.063 0.000 1.077 80 L CA 1.001 55.813 54.840 -0.047 0.000 0.747 80 L CB -0.596 41.427 42.059 -0.060 0.000 0.896 80 L HN 0.211 nan 8.230 nan 0.000 0.432 81 A N -0.283 122.519 122.820 -0.030 0.000 1.908 81 A HA -0.290 4.033 4.320 0.004 0.000 0.218 81 A C 1.995 179.639 177.584 0.100 0.000 1.181 81 A CA 2.227 54.265 52.037 0.001 0.000 0.627 81 A CB -0.588 18.495 19.000 0.140 0.000 0.818 81 A HN 0.433 nan 8.150 nan 0.000 0.445 82 D N -0.425 120.045 120.400 0.117 0.000 2.091 82 D HA 0.029 4.672 4.640 0.004 0.000 0.199 82 D C 2.110 178.381 176.300 -0.049 0.000 0.980 82 D CA 1.635 55.737 54.000 0.169 0.000 0.831 82 D CB -0.277 40.621 40.800 0.164 0.000 0.987 82 D HN 0.297 nan 8.370 nan 0.000 0.460 83 A N -0.350 122.440 122.820 -0.051 0.000 1.930 83 A HA -0.033 4.290 4.320 0.004 0.000 0.217 83 A C 1.976 179.474 177.584 -0.144 0.000 1.175 83 A CA 0.934 52.920 52.037 -0.084 0.000 0.627 83 A CB -0.395 18.578 19.000 -0.046 0.000 0.815 83 A HN 0.307 nan 8.150 nan 0.000 0.443 84 L N -0.559 120.571 121.223 -0.155 0.000 2.585 84 L HA 0.208 4.551 4.340 0.004 0.000 0.226 84 L C 2.451 179.186 176.870 -0.226 0.000 1.113 84 L CA 0.881 55.620 54.840 -0.169 0.000 0.876 84 L CB -0.739 41.227 42.059 -0.154 0.000 1.072 84 L HN 0.348 nan 8.230 nan 0.000 0.468 85 G N 1.216 109.847 108.800 -0.283 0.000 2.513 85 G HA2 -0.243 3.719 3.960 0.004 0.000 0.219 85 G HA3 -0.243 3.719 3.960 0.004 0.000 0.219 85 G C -0.650 174.213 174.900 -0.061 0.000 1.160 85 G CA 0.845 45.857 45.100 -0.147 0.000 0.767 85 G HN 0.304 nan 8.290 nan 0.000 0.571 86 P HA 0.056 nan 4.420 nan 0.000 0.226 86 P C 1.748 179.019 177.300 -0.049 0.000 1.153 86 P CA 1.107 64.173 63.100 -0.056 0.000 0.777 86 P CB 0.182 31.838 31.700 -0.074 0.000 0.794 87 S N -0.743 114.910 115.700 -0.078 0.000 2.548 87 S HA 0.146 4.619 4.470 0.004 0.000 0.215 87 S C 1.031 175.595 174.600 -0.059 0.000 0.976 87 S CA -0.111 58.050 58.200 -0.066 0.000 0.908 87 S CB -0.495 62.669 63.200 -0.061 0.000 0.781 87 S HN 0.193 nan 8.310 nan 0.000 0.519 88 I N -1.642 118.889 120.570 -0.066 0.000 2.740 88 I HA 0.471 4.644 4.170 0.004 0.000 0.303 88 I C 0.930 177.049 176.117 0.004 0.000 1.044 88 I CA -1.232 60.024 61.300 -0.073 0.000 1.064 88 I CB 1.681 39.559 38.000 -0.203 0.000 1.249 88 I HN 0.100 nan 8.210 nan 0.000 0.433 89 C N 2.818 122.124 119.300 0.010 0.000 2.780 89 C HA 0.535 4.998 4.460 0.004 0.000 0.267 89 C C 0.442 175.505 174.990 0.122 0.000 1.266 89 C CA -0.279 58.772 59.018 0.055 0.000 1.709 89 C CB -0.620 27.112 27.740 -0.015 0.000 1.975 89 C HN 0.867 nan 8.230 nan 0.000 0.582 90 M N 0.578 120.220 119.600 0.070 0.000 2.490 90 M HA 0.527 5.010 4.480 0.004 0.000 0.286 90 M C -2.461 173.813 176.300 -0.043 0.000 1.185 90 M CA -0.570 54.799 55.300 0.114 0.000 0.912 90 M CB 2.053 34.717 32.600 0.107 0.000 1.744 90 M HN 0.256 nan 8.290 nan 0.000 0.494 91 L N 3.843 125.072 121.223 0.010 0.000 2.376 91 L HA 0.592 4.935 4.340 0.004 0.000 0.275 91 L C -1.262 175.620 176.870 0.020 0.000 0.987 91 L CA -0.411 54.359 54.840 -0.117 0.000 0.828 91 L CB 1.467 43.358 42.059 -0.279 0.000 1.249 91 L HN 0.740 nan 8.230 nan 0.000 0.409 92 K N 3.427 123.778 120.400 -0.081 0.000 2.211 92 K HA 0.488 4.811 4.320 0.004 0.000 0.275 92 K C -0.573 175.854 176.600 -0.287 0.000 1.024 92 K CA -0.410 55.726 56.287 -0.251 0.000 0.887 92 K CB 1.110 33.374 32.500 -0.393 0.000 1.084 92 K HN 0.701 nan 8.250 nan 0.000 0.463 93 T N 0.423 114.804 114.554 -0.288 0.000 2.925 93 T HA 0.339 4.691 4.350 0.004 0.000 0.285 93 T C -0.371 174.087 174.700 -0.403 0.000 1.021 93 T CA -0.850 61.117 62.100 -0.221 0.000 1.042 93 T CB 1.150 70.006 68.868 -0.021 0.000 1.037 93 T HN 0.511 nan 8.240 nan 0.000 0.481 94 H N 2.011 120.996 119.070 -0.142 0.000 2.736 94 H HA 0.326 4.884 4.556 0.004 0.000 0.271 94 H C 0.968 176.185 175.328 -0.186 0.000 1.184 94 H CA -0.574 55.373 56.048 -0.168 0.000 1.378 94 H CB 1.401 31.075 29.762 -0.147 0.000 1.428 94 H HN 0.543 nan 8.280 nan 0.000 0.500 95 V N 2.680 122.495 119.914 -0.165 0.000 2.568 95 V HA -0.222 3.900 4.120 0.004 0.000 0.253 95 V C 1.708 177.476 176.094 -0.543 0.000 1.072 95 V CA 2.435 64.505 62.300 -0.383 0.000 1.084 95 V CB -0.001 31.485 31.823 -0.562 0.000 0.676 95 V HN 0.710 nan 8.190 nan 0.000 0.469 96 D N -0.926 119.195 120.400 -0.464 0.000 2.363 96 D HA -0.069 4.574 4.640 0.004 0.000 0.226 96 D C 1.484 177.776 176.300 -0.014 0.000 1.020 96 D CA 0.687 54.589 54.000 -0.162 0.000 0.892 96 D CB -0.227 40.557 40.800 -0.027 0.000 0.900 96 D HN 0.570 nan 8.370 nan 0.000 0.531 97 I N -0.195 120.358 120.570 -0.029 0.000 4.057 97 I HA 0.094 4.267 4.170 0.004 0.000 0.334 97 I C 0.648 176.783 176.117 0.031 0.000 1.308 97 I CA -0.247 61.053 61.300 -0.000 0.000 1.125 97 I CB 0.489 38.476 38.000 -0.023 0.000 1.034 97 I HN -0.177 nan 8.210 nan 0.000 0.401 98 L N 2.431 123.683 121.223 0.048 0.000 2.433 98 L HA 0.086 4.429 4.340 0.004 0.000 0.275 98 L C 1.159 178.103 176.870 0.123 0.000 1.128 98 L CA -0.103 54.790 54.840 0.088 0.000 0.875 98 L CB 0.222 42.363 42.059 0.135 0.000 1.171 98 L HN 0.211 nan 8.230 nan 0.000 0.463 99 N N 2.083 120.834 118.700 0.085 0.000 2.309 99 N HA -0.120 4.623 4.740 0.004 0.000 0.182 99 N C 0.477 176.048 175.510 0.101 0.000 1.018 99 N CA 0.952 54.052 53.050 0.083 0.000 0.876 99 N CB 0.011 38.529 38.487 0.050 0.000 0.972 99 N HN 0.667 nan 8.380 nan 0.000 0.434 100 D N -1.121 119.340 120.400 0.101 0.000 2.804 100 D HA 0.014 4.657 4.640 0.004 0.000 0.308 100 D C -0.193 176.161 176.300 0.090 0.000 1.371 100 D CA -0.780 53.269 54.000 0.081 0.000 0.823 100 D CB -1.240 39.578 40.800 0.030 0.000 1.126 100 D HN -0.011 nan 8.370 nan 0.000 0.467 101 F N 2.827 122.806 119.950 0.047 0.000 2.623 101 F HA 0.274 4.804 4.527 0.005 0.000 0.383 101 F C 0.378 176.211 175.800 0.055 0.000 1.077 101 F CA 0.568 58.603 58.000 0.058 0.000 1.268 101 F CB 0.576 39.690 39.000 0.188 0.000 1.053 101 F HN 0.123 nan 8.300 nan 0.000 0.571 102 T N 3.626 117.609 114.554 -0.953 0.000 2.864 102 T HA 0.370 4.723 4.350 0.004 0.000 0.299 102 T C 0.592 174.602 174.700 -1.150 0.000 1.166 102 T CA -0.969 60.637 62.100 -0.823 0.000 1.007 102 T CB 1.169 69.842 68.868 -0.325 0.000 1.219 102 T HN 0.633 nan 8.240 nan 0.000 0.506 103 L N 0.366 121.241 121.223 -0.579 0.000 2.191 103 L HA 0.019 4.361 4.340 0.004 0.000 0.212 103 L C 2.357 179.066 176.870 -0.269 0.000 1.103 103 L CA 1.530 56.178 54.840 -0.320 0.000 0.769 103 L CB -0.463 41.597 42.059 0.002 0.000 0.908 103 L HN 0.830 nan 8.230 nan 0.000 0.438 104 D N -0.419 119.840 120.400 -0.236 0.000 2.144 104 D HA -0.156 4.487 4.640 0.004 0.000 0.199 104 D C 2.143 178.324 176.300 -0.199 0.000 0.984 104 D CA 0.833 54.733 54.000 -0.166 0.000 0.834 104 D CB 0.219 40.945 40.800 -0.123 0.000 0.955 104 D HN 0.011 nan 8.370 nan 0.000 0.465 105 V N 0.411 120.149 119.914 -0.293 0.000 2.332 105 V HA -0.261 3.862 4.120 0.004 0.000 0.248 105 V C 2.409 178.339 176.094 -0.273 0.000 1.055 105 V CA 1.271 63.411 62.300 -0.267 0.000 1.038 105 V CB -0.405 31.229 31.823 -0.314 0.000 0.651 105 V HN 0.339 nan 8.190 nan 0.000 0.450 106 M N -0.269 119.095 119.600 -0.394 0.000 2.117 106 M HA -0.158 4.325 4.480 0.004 0.000 0.262 106 M C 2.168 178.366 176.300 -0.169 0.000 1.065 106 M CA 1.669 56.723 55.300 -0.409 0.000 1.114 106 M CB -1.252 30.929 32.600 -0.699 0.000 1.361 106 M HN 0.348 nan 8.290 nan 0.000 0.408 107 K N 0.616 120.944 120.400 -0.119 0.000 2.063 107 K HA -0.194 4.129 4.320 0.004 0.000 0.208 107 K C 1.738 178.311 176.600 -0.045 0.000 1.048 107 K CA 1.615 57.875 56.287 -0.045 0.000 0.928 107 K CB 0.003 32.479 32.500 -0.040 0.000 0.713 107 K HN 0.411 nan 8.250 nan 0.000 0.442 108 E N 0.508 120.668 120.200 -0.067 0.000 2.110 108 E HA -0.204 4.149 4.350 0.004 0.000 0.193 108 E C 2.049 178.635 176.600 -0.022 0.000 0.988 108 E CA 0.935 57.308 56.400 -0.045 0.000 0.804 108 E CB -0.109 29.560 29.700 -0.051 0.000 0.745 108 E HN 0.201 nan 8.360 nan 0.000 0.458 109 L N 1.267 122.472 121.223 -0.029 0.000 2.046 109 L HA -0.162 4.181 4.340 0.004 0.000 0.208 109 L C 2.085 178.978 176.870 0.037 0.000 1.077 109 L CA 1.469 56.328 54.840 0.032 0.000 0.747 109 L CB -0.254 41.808 42.059 0.005 0.000 0.896 109 L HN 0.097 nan 8.230 nan 0.000 0.432 110 I N -1.077 119.502 120.570 0.015 0.000 2.208 110 I HA -0.348 3.825 4.170 0.004 0.000 0.245 110 I C 2.227 178.305 176.117 -0.064 0.000 1.097 110 I CA 1.749 63.048 61.300 -0.001 0.000 1.363 110 I CB -0.675 37.350 38.000 0.042 0.000 1.051 110 I HN 0.294 nan 8.210 nan 0.000 0.413 111 T N 1.390 115.914 114.554 -0.050 0.000 2.665 111 T HA -0.195 4.158 4.350 0.004 0.000 0.268 111 T C 1.899 176.528 174.700 -0.118 0.000 1.035 111 T CA 1.472 63.528 62.100 -0.073 0.000 1.151 111 T CB -0.378 68.459 68.868 -0.052 0.000 0.862 111 T HN 0.260 nan 8.240 nan 0.000 0.438 112 L N 0.599 121.778 121.223 -0.075 0.000 2.056 112 L HA -0.036 4.307 4.340 0.004 0.000 0.207 112 L C 3.075 179.777 176.870 -0.279 0.000 1.078 112 L CA 1.122 55.936 54.840 -0.043 0.000 0.749 112 L CB -0.712 41.474 42.059 0.212 0.000 0.901 112 L HN 0.235 nan 8.230 nan 0.000 0.433 113 A N -0.104 122.381 122.820 -0.560 0.000 1.908 113 A HA -0.135 4.188 4.320 0.004 0.000 0.218 113 A C 1.508 178.692 177.584 -0.667 0.000 1.181 113 A CA 1.126 52.396 52.037 -1.280 0.000 0.627 113 A CB -0.302 18.245 19.000 -0.755 0.000 0.818 113 A HN 0.272 nan 8.150 nan 0.000 0.445 117 E N 0.453 120.632 120.200 -0.035 0.000 2.484 117 E HA -0.161 4.192 4.350 0.004 0.000 0.181 117 E C -1.021 175.626 176.600 0.078 0.000 1.458 117 E CA 0.829 57.208 56.400 -0.034 0.000 0.667 117 E CB -1.703 28.006 29.700 0.016 0.000 1.125 117 E HN 0.347 nan 8.360 nan 0.000 0.384 118 F N -1.495 118.487 119.950 0.054 0.000 2.626 118 F HA 0.691 5.220 4.527 0.004 0.000 0.311 118 F C -0.635 175.196 175.800 0.052 0.000 1.088 118 F CA -1.547 56.478 58.000 0.042 0.000 0.949 118 F CB 1.011 40.038 39.000 0.045 0.000 1.322 118 F HN -0.066 nan 8.300 nan 0.000 0.461 119 L N 2.636 124.039 121.223 0.300 0.000 2.399 119 L HA 0.488 4.831 4.340 0.004 0.000 0.266 119 L C -0.296 176.798 176.870 0.373 0.000 1.114 119 L CA -0.845 54.132 54.840 0.227 0.000 0.804 119 L CB 1.478 43.615 42.059 0.131 0.000 1.146 119 L HN 0.603 nan 8.230 nan 0.000 0.451 120 I N 2.360 123.117 120.570 0.312 0.000 2.336 120 I HA 0.199 4.371 4.170 0.004 0.000 0.292 120 I C -0.746 175.586 176.117 0.360 0.000 0.991 120 I CA -0.199 61.323 61.300 0.370 0.000 1.227 120 I CB 1.316 39.560 38.000 0.406 0.000 1.366 120 I HN 0.311 nan 8.210 nan 0.000 0.466 121 F N 7.152 127.181 119.950 0.133 0.000 2.434 121 F HA 0.429 4.958 4.527 0.003 0.000 0.355 121 F C -0.145 175.680 175.800 0.042 0.000 1.115 121 F CA -1.581 56.447 58.000 0.047 0.000 1.010 121 F CB 1.009 40.005 39.000 -0.007 0.000 1.234 121 F HN 0.391 nan 8.300 nan 0.000 0.439 122 E N 3.926 124.251 120.200 0.209 0.000 2.152 122 E HA 0.120 4.473 4.350 0.004 0.000 0.285 122 E C -0.786 175.666 176.600 -0.246 0.000 1.043 122 E CA 0.019 56.399 56.400 -0.033 0.000 0.839 122 E CB 0.482 30.190 29.700 0.013 0.000 1.069 122 E HN 0.489 nan 8.360 nan 0.000 0.399 123 D N 3.925 123.953 120.400 -0.619 0.000 2.801 123 D HA 0.051 4.694 4.640 0.004 0.000 0.232 123 D C 0.698 176.847 176.300 -0.250 0.000 1.128 123 D CA -0.079 53.543 54.000 -0.631 0.000 1.003 123 D CB -0.018 40.196 40.800 -0.976 0.000 1.110 123 D HN 0.365 nan 8.370 nan 0.000 0.477 124 R N 1.722 122.064 120.500 -0.264 0.000 2.200 124 R HA 0.088 4.430 4.340 0.004 0.000 0.208 124 R C 0.356 176.419 176.300 -0.394 0.000 1.033 124 R CA 0.397 56.251 56.100 -0.410 0.000 1.000 124 R CB -0.194 29.602 30.300 -0.840 0.000 0.906 124 R HN 0.090 nan 8.270 nan 0.000 0.462 125 K N 0.756 121.000 120.400 -0.260 0.000 3.419 125 K HA -0.203 4.119 4.320 0.004 0.000 0.272 125 K C -0.985 175.567 176.600 -0.080 0.000 0.973 125 K CA 0.524 56.714 56.287 -0.163 0.000 0.749 125 K CB -2.047 30.391 32.500 -0.104 0.000 1.403 125 K HN 0.160 nan 8.250 nan 0.000 0.456 126 F N 0.498 120.446 119.950 -0.003 0.000 2.629 126 F HA -0.032 4.497 4.527 0.003 0.000 0.377 126 F C 1.398 177.240 175.800 0.070 0.000 1.101 126 F CA 0.985 58.996 58.000 0.018 0.000 1.301 126 F CB 0.625 39.599 39.000 -0.043 0.000 1.062 126 F HN 0.393 nan 8.300 nan 0.000 0.583 127 A N 1.954 124.937 122.820 0.272 0.000 2.639 127 A HA 0.191 4.514 4.320 0.004 0.000 0.221 127 A C -0.547 177.124 177.584 0.145 0.000 0.879 127 A CA -0.444 51.723 52.037 0.217 0.000 1.189 127 A CB -0.225 18.926 19.000 0.251 0.000 1.231 127 A HN 0.627 nan 8.150 nan 0.000 0.457 128 D N 0.112 120.596 120.400 0.141 0.000 2.621 128 D HA 0.515 5.158 4.640 0.004 0.000 0.255 128 D C 0.566 176.906 176.300 0.067 0.000 1.122 128 D CA -0.382 53.676 54.000 0.097 0.000 1.096 128 D CB 1.533 42.397 40.800 0.107 0.000 1.282 128 D HN 0.468 nan 8.370 nan 0.000 0.619 129 I N -1.531 119.067 120.570 0.047 0.000 2.993 129 I HA 0.247 4.420 4.170 0.004 0.000 0.286 129 I C 1.463 177.590 176.117 0.017 0.000 1.215 129 I CA -0.239 61.078 61.300 0.027 0.000 1.393 129 I CB 0.471 38.484 38.000 0.022 0.000 1.371 129 I HN 0.383 nan 8.210 nan 0.000 0.602 130 G N 3.261 112.061 108.800 -0.000 0.000 2.469 130 G HA2 -0.364 3.599 3.960 0.004 0.000 0.219 130 G HA3 -0.364 3.599 3.960 0.004 0.000 0.219 130 G C 1.277 176.165 174.900 -0.020 0.000 1.150 130 G CA 1.416 46.504 45.100 -0.021 0.000 0.763 130 G HN 0.891 nan 8.290 nan 0.000 0.561 131 N N -0.280 118.415 118.700 -0.007 0.000 2.166 131 N HA -0.080 4.662 4.740 0.004 0.000 0.186 131 N C 2.215 177.727 175.510 0.004 0.000 1.019 131 N CA 1.894 54.941 53.050 -0.005 0.000 0.856 131 N CB -0.171 38.316 38.487 -0.000 0.000 0.993 131 N HN 0.241 nan 8.380 nan 0.000 0.426 132 T N -0.567 113.998 114.554 0.018 0.000 2.809 132 T HA -0.075 4.278 4.350 0.004 0.000 0.260 132 T C 1.973 176.704 174.700 0.052 0.000 1.039 132 T CA 1.356 63.480 62.100 0.040 0.000 1.141 132 T CB -0.370 68.530 68.868 0.054 0.000 0.869 132 T HN 0.291 nan 8.240 nan 0.000 0.437 133 V N 0.907 120.840 119.914 0.033 0.000 2.626 133 V HA -0.053 4.070 4.120 0.004 0.000 0.252 133 V C 2.275 178.311 176.094 -0.097 0.000 1.067 133 V CA 1.786 64.082 62.300 -0.007 0.000 1.081 133 V CB -0.813 30.956 31.823 -0.090 0.000 0.686 133 V HN 0.354 nan 8.190 nan 0.000 0.468 134 K N 0.819 121.183 120.400 -0.060 0.000 2.063 134 K HA -0.220 4.102 4.320 0.004 0.000 0.208 134 K C 2.265 178.867 176.600 0.004 0.000 1.048 134 K CA 2.080 58.344 56.287 -0.039 0.000 0.928 134 K CB -0.183 32.291 32.500 -0.043 0.000 0.713 134 K HN 0.566 nan 8.250 nan 0.000 0.442 135 K N 0.155 120.570 120.400 0.024 0.000 2.103 135 K HA -0.102 4.220 4.320 0.004 0.000 0.204 135 K C 2.264 178.926 176.600 0.103 0.000 1.052 135 K CA 1.319 57.633 56.287 0.045 0.000 0.945 135 K CB 0.021 32.545 32.500 0.039 0.000 0.722 135 K HN 0.261 nan 8.250 nan 0.000 0.443 136 Q N -0.479 119.419 119.800 0.163 0.000 2.226 136 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 136 Q C 1.692 177.963 176.000 0.452 0.000 0.975 136 Q CA 1.223 57.211 55.803 0.308 0.000 0.866 136 Q CB -0.065 28.929 28.738 0.427 0.000 0.915 136 Q HN 0.326 nan 8.270 nan 0.000 0.440 137 Y N 0.984 121.340 120.300 0.092 0.000 2.269 137 Y HA -0.049 4.505 4.550 0.006 0.000 0.294 137 Y C 1.938 177.854 175.900 0.027 0.000 1.120 137 Y CA 1.253 59.367 58.100 0.023 0.000 1.159 137 Y CB 0.128 38.349 38.460 -0.399 0.000 1.024 137 Y HN 0.038 nan 8.280 nan 0.000 0.532 138 E N -0.521 119.664 120.200 -0.024 0.000 2.190 138 E HA 0.148 4.501 4.350 0.004 0.000 0.191 138 E C 1.254 177.846 176.600 -0.014 0.000 0.978 138 E CA 0.572 56.894 56.400 -0.130 0.000 0.839 138 E CB -0.074 29.546 29.700 -0.133 0.000 0.787 138 E HN 0.446 nan 8.360 nan 0.000 0.473 139 G N -0.613 108.215 108.800 0.048 0.000 3.039 139 G HA2 0.501 4.464 3.960 0.004 0.000 0.159 139 G HA3 0.501 4.464 3.960 0.004 0.000 0.159 139 G C 0.333 175.279 174.900 0.076 0.000 1.284 139 G CA -0.147 44.985 45.100 0.053 0.000 0.996 139 G HN 0.462 nan 8.290 nan 0.000 0.592 140 G N -1.020 107.803 108.800 0.038 0.000 2.601 140 G HA2 -0.249 3.714 3.960 0.004 0.000 0.261 140 G HA3 -0.249 3.714 3.960 0.004 0.000 0.261 140 G C 0.957 175.845 174.900 -0.021 0.000 1.289 140 G CA 0.275 45.368 45.100 -0.011 0.000 0.920 140 G HN 0.889 nan 8.290 nan 0.000 0.571 141 I N -0.166 120.310 120.570 -0.157 0.000 2.716 141 I HA 0.077 4.249 4.170 0.004 0.000 0.259 141 I C 2.282 178.426 176.117 0.045 0.000 1.172 141 I CA 0.866 62.094 61.300 -0.120 0.000 1.478 141 I CB -0.168 37.663 38.000 -0.283 0.000 1.104 141 I HN 0.377 nan 8.210 nan 0.000 0.439 142 F N 1.077 121.078 119.950 0.085 0.000 2.335 142 F HA 0.062 4.591 4.527 0.004 0.000 0.296 142 F C 1.131 177.193 175.800 0.437 0.000 1.091 142 F CA -0.029 58.033 58.000 0.104 0.000 1.399 142 F CB -0.618 38.352 39.000 -0.050 0.000 1.067 142 F HN -0.150 nan 8.300 nan 0.000 0.520 143 K N 0.609 121.260 120.400 0.418 0.000 3.490 143 K HA -0.246 4.077 4.320 0.004 0.000 0.273 143 K C 1.005 177.689 176.600 0.140 0.000 0.916 143 K CA 0.101 56.550 56.287 0.270 0.000 0.718 143 K CB -1.777 30.891 32.500 0.280 0.000 1.477 143 K HN 0.346 nan 8.250 nan 0.000 0.452 144 I N 0.158 120.760 120.570 0.052 0.000 2.194 144 I HA -0.342 3.830 4.170 0.004 0.000 0.246 144 I C 2.487 178.208 176.117 -0.660 0.000 1.093 144 I CA 1.852 62.888 61.300 -0.439 0.000 1.355 144 I CB -0.265 37.730 38.000 -0.009 0.000 1.046 144 I HN 0.586 nan 8.210 nan 0.000 0.413 145 A N 0.447 123.011 122.820 -0.425 0.000 2.070 145 A HA -0.197 4.126 4.320 0.004 0.000 0.220 145 A C 2.433 179.826 177.584 -0.320 0.000 1.159 145 A CA 1.860 53.566 52.037 -0.551 0.000 0.656 145 A CB -0.696 17.717 19.000 -0.978 0.000 0.800 145 A HN 0.560 nan 8.150 nan 0.000 0.453 146 S N -0.863 114.703 115.700 -0.224 0.000 2.453 146 S HA -0.106 4.367 4.470 0.004 0.000 0.231 146 S C 1.587 176.254 174.600 0.111 0.000 1.005 146 S CA 1.000 59.193 58.200 -0.012 0.000 0.949 146 S CB -0.560 62.715 63.200 0.124 0.000 0.774 146 S HN 0.987 nan 8.310 nan 0.000 0.510 147 W N 0.168 121.533 121.300 0.107 0.000 2.661 147 W HA 0.651 5.313 4.660 0.005 0.000 0.288 147 W C 0.101 176.699 176.519 0.132 0.000 1.014 147 W CA -0.261 57.153 57.345 0.114 0.000 1.396 147 W CB -0.069 29.467 29.460 0.127 0.000 0.963 147 W HN 0.319 nan 8.180 nan 0.000 0.584 148 A N 2.814 125.495 122.820 -0.231 0.000 2.276 148 A HA 0.261 4.584 4.320 0.004 0.000 0.300 148 A C 0.970 178.598 177.584 0.073 0.000 1.235 148 A CA -0.079 51.922 52.037 -0.060 0.000 0.867 148 A CB 0.527 19.313 19.000 -0.356 0.000 1.137 148 A HN 0.109 nan 8.150 nan 0.000 0.527 149 D N 1.692 122.178 120.400 0.143 0.000 2.117 149 D HA -0.029 4.613 4.640 0.004 0.000 0.198 149 D C 0.339 176.677 176.300 0.064 0.000 0.982 149 D CA 1.501 55.566 54.000 0.107 0.000 0.828 149 D CB 0.085 40.946 40.800 0.102 0.000 0.967 149 D HN 0.512 nan 8.370 nan 0.000 0.464 150 L N 0.319 121.583 121.223 0.068 0.000 2.370 150 L HA 0.430 4.773 4.340 0.004 0.000 0.266 150 L C -0.182 176.756 176.870 0.113 0.000 1.002 150 L CA -0.932 53.882 54.840 -0.042 0.000 0.818 150 L CB 2.678 44.585 42.059 -0.254 0.000 1.325 150 L HN -0.206 nan 8.230 nan 0.000 0.418 151 V N -1.308 118.612 119.914 0.009 0.000 3.156 151 V HA 0.759 4.882 4.120 0.004 0.000 0.311 151 V C -1.270 174.850 176.094 0.043 0.000 1.208 151 V CA -0.716 61.679 62.300 0.157 0.000 1.063 151 V CB 2.083 33.992 31.823 0.143 0.000 1.098 151 V HN 0.902 nan 8.190 nan 0.000 0.452 152 N N 0.190 118.996 118.700 0.177 0.000 2.509 152 N HA 0.893 5.635 4.740 0.004 0.000 0.280 152 N C -0.865 174.693 175.510 0.079 0.000 1.306 152 N CA -0.221 52.865 53.050 0.060 0.000 0.782 152 N CB 2.096 40.666 38.487 0.139 0.000 1.493 152 N HN 1.564 nan 8.380 nan 0.000 0.498 153 A N -0.268 122.553 122.820 0.003 0.000 2.520 153 A HA 0.481 4.804 4.320 0.004 0.000 0.298 153 A C -1.260 176.319 177.584 -0.008 0.000 1.051 153 A CA -0.710 51.357 52.037 0.050 0.000 0.690 153 A CB 0.879 19.923 19.000 0.074 0.000 1.281 153 A HN 0.725 nan 8.150 nan 0.000 0.402 154 H N 1.121 120.257 119.070 0.110 0.000 2.615 154 H HA 0.248 4.807 4.556 0.005 0.000 0.363 154 H C 1.443 176.820 175.328 0.083 0.000 1.148 154 H CA 1.012 57.135 56.048 0.125 0.000 1.401 154 H CB 1.699 31.544 29.762 0.140 0.000 1.461 154 H HN 0.647 nan 8.280 nan 0.000 0.588 155 V N 0.697 120.738 119.914 0.212 0.000 3.650 155 V HA -0.023 4.100 4.120 0.004 0.000 0.271 155 V C 2.105 178.171 176.094 -0.047 0.000 1.281 155 V CA 0.434 62.735 62.300 0.003 0.000 1.120 155 V CB -0.443 31.302 31.823 -0.131 0.000 0.856 155 V HN 0.466 nan 8.190 nan 0.000 0.443 156 V N 2.290 122.251 119.914 0.078 0.000 2.370 156 V HA -0.142 3.980 4.120 0.004 0.000 0.252 156 V C 0.476 176.594 176.094 0.041 0.000 1.068 156 V CA 3.025 65.379 62.300 0.090 0.000 1.061 156 V CB -1.077 30.861 31.823 0.193 0.000 0.656 156 V HN 0.621 nan 8.190 nan 0.000 0.455 157 P HA 0.256 nan 4.420 nan 0.000 0.237 157 P C 0.604 177.908 177.300 0.006 0.000 1.178 157 P CA 1.192 64.309 63.100 0.029 0.000 0.766 157 P CB -0.411 31.313 31.700 0.040 0.000 0.876 158 G N -0.169 108.622 108.800 -0.016 0.000 2.757 158 G HA2 -0.176 3.786 3.960 0.004 0.000 0.638 158 G HA3 -0.176 3.786 3.960 0.004 0.000 0.638 158 G C 0.877 175.759 174.900 -0.030 0.000 1.344 158 G CA -0.097 44.989 45.100 -0.024 0.000 0.855 158 G HN 0.171 nan 8.290 nan 0.000 0.537 159 S N -0.678 115.007 115.700 -0.024 0.000 2.507 159 S HA 0.141 4.613 4.470 0.004 0.000 0.235 159 S C 2.496 177.050 174.600 -0.077 0.000 0.988 159 S CA 1.552 59.714 58.200 -0.063 0.000 0.944 159 S CB -0.181 63.047 63.200 0.047 0.000 0.762 159 S HN 2.182 nan 8.310 nan 0.000 0.526 160 G N 1.392 110.175 108.800 -0.028 0.000 2.462 160 G HA2 -0.167 3.796 3.960 0.004 0.000 0.220 160 G HA3 -0.167 3.796 3.960 0.004 0.000 0.220 160 G C 1.363 176.234 174.900 -0.047 0.000 1.121 160 G CA 0.766 45.850 45.100 -0.026 0.000 0.758 160 G HN 0.478 nan 8.290 nan 0.000 0.559 161 V N 0.378 120.264 119.914 -0.046 0.000 2.343 161 V HA -0.169 3.954 4.120 0.004 0.000 0.247 161 V C 2.951 178.995 176.094 -0.083 0.000 1.051 161 V CA 2.012 64.287 62.300 -0.042 0.000 1.036 161 V CB -0.151 31.674 31.823 0.004 0.000 0.654 161 V HN 0.230 nan 8.190 nan 0.000 0.451 162 V N 0.047 119.881 119.914 -0.133 0.000 2.379 162 V HA -0.212 3.910 4.120 0.004 0.000 0.245 162 V C 2.494 178.510 176.094 -0.130 0.000 1.044 162 V CA 2.241 64.449 62.300 -0.152 0.000 1.036 162 V CB -0.785 30.801 31.823 -0.394 0.000 0.664 162 V HN 0.536 nan 8.190 nan 0.000 0.453 163 K N 0.574 120.896 120.400 -0.129 0.000 2.063 163 K HA -0.124 4.198 4.320 0.004 0.000 0.208 163 K C 2.279 178.822 176.600 -0.096 0.000 1.048 163 K CA 1.596 57.847 56.287 -0.059 0.000 0.928 163 K CB -0.674 31.825 32.500 -0.001 0.000 0.713 163 K HN 0.548 nan 8.250 nan 0.000 0.442 164 G N 1.697 110.441 108.800 -0.093 0.000 2.402 164 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 164 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 164 G C 1.553 176.369 174.900 -0.140 0.000 1.162 164 G CA 0.453 45.494 45.100 -0.098 0.000 0.777 164 G HN 0.080 nan 8.290 nan 0.000 0.539 165 L N 0.820 121.935 121.223 -0.179 0.000 2.083 165 L HA -0.131 4.212 4.340 0.004 0.000 0.209 165 L C 3.175 179.834 176.870 -0.352 0.000 1.083 165 L CA 1.650 56.366 54.840 -0.205 0.000 0.752 165 L CB -0.483 41.436 42.059 -0.232 0.000 0.899 165 L HN 0.476 nan 8.230 nan 0.000 0.433 166 Q N 0.333 119.769 119.800 -0.606 0.000 2.291 166 Q HA -0.255 4.088 4.340 0.004 0.000 0.205 166 Q C 1.837 177.541 176.000 -0.493 0.000 0.970 166 Q CA 1.537 56.730 55.803 -1.017 0.000 0.876 166 Q CB -0.341 27.943 28.738 -0.757 0.000 0.935 166 Q HN 0.528 nan 8.270 nan 0.000 0.455 167 E N 0.274 120.306 120.200 -0.279 0.000 2.409 167 E HA -0.105 4.248 4.350 0.004 0.000 0.198 167 E C 1.167 177.664 176.600 -0.171 0.000 1.024 167 E CA 0.853 57.146 56.400 -0.179 0.000 0.861 167 E CB 0.364 29.993 29.700 -0.119 0.000 0.788 167 E HN 0.355 nan 8.360 nan 0.000 0.521 168 V N -1.130 118.671 119.914 -0.188 0.000 2.908 168 V HA 0.111 4.234 4.120 0.004 0.000 0.240 168 V C 2.120 178.066 176.094 -0.247 0.000 1.117 168 V CA 1.138 63.310 62.300 -0.214 0.000 1.133 168 V CB 0.348 32.023 31.823 -0.247 0.000 0.857 168 V HN 0.372 nan 8.190 nan 0.000 0.478 169 G N 0.002 108.690 108.800 -0.187 0.000 2.421 169 G HA2 -0.157 3.806 3.960 0.004 0.000 0.217 169 G HA3 -0.157 3.806 3.960 0.004 0.000 0.217 169 G C 1.513 176.367 174.900 -0.077 0.000 1.143 169 G CA 0.894 45.989 45.100 -0.009 0.000 0.784 169 G HN 0.347 nan 8.290 nan 0.000 0.541 170 L N 1.685 122.754 121.223 -0.256 0.000 2.027 170 L HA 0.089 4.431 4.340 0.004 0.000 0.206 170 L C -0.111 176.679 176.870 -0.133 0.000 1.074 170 L CA 1.735 56.518 54.840 -0.095 0.000 0.745 170 L CB -0.880 41.111 42.059 -0.113 0.000 0.898 170 L HN 0.075 nan 8.230 nan 0.000 0.433 171 P HA -0.123 nan 4.420 nan 0.000 0.220 171 P C 1.680 178.585 177.300 -0.659 0.000 1.148 171 P CA 1.382 64.319 63.100 -0.273 0.000 0.803 171 P CB -0.039 31.550 31.700 -0.186 0.000 0.782 172 L N -2.150 118.748 121.223 -0.542 0.000 2.611 172 L HA 0.126 4.469 4.340 0.004 0.000 0.229 172 L C 0.071 176.659 176.870 -0.471 0.000 1.137 172 L CA 0.074 54.553 54.840 -0.603 0.000 0.901 172 L CB -1.284 40.609 42.059 -0.276 0.000 1.098 172 L HN 0.166 nan 8.230 nan 0.000 0.456 173 H N -1.972 117.147 119.070 0.081 0.000 2.903 173 H HA -0.116 4.443 4.556 0.004 0.000 0.285 173 H C 0.236 175.680 175.328 0.193 0.000 1.231 173 H CA -0.139 55.980 56.048 0.118 0.000 1.135 173 H CB -1.330 28.469 29.762 0.061 0.000 1.328 173 H HN 0.201 nan 8.280 nan 0.000 0.388 174 R N 0.702 121.379 120.500 0.294 0.000 2.700 174 R HA 0.788 5.130 4.340 0.004 0.000 0.253 174 R C 0.987 177.427 176.300 0.233 0.000 1.091 174 R CA -0.162 56.108 56.100 0.284 0.000 1.104 174 R CB 1.116 31.625 30.300 0.348 0.000 1.202 174 R HN 0.285 nan 8.270 nan 0.000 0.532 175 G N -1.189 107.558 108.800 -0.088 0.000 2.630 175 G HA2 0.530 4.493 3.960 0.004 0.000 0.296 175 G HA3 0.530 4.493 3.960 0.004 0.000 0.296 175 G C -1.351 173.093 174.900 -0.761 0.000 1.285 175 G CA -0.312 44.441 45.100 -0.578 0.000 0.958 175 G HN 0.563 nan 8.290 nan 0.000 0.479 176 C N 0.265 118.932 119.300 -1.055 0.000 2.712 176 C HA 0.826 5.288 4.460 0.004 0.000 0.308 176 C C -0.754 173.876 174.990 -0.601 0.000 1.201 176 C CA -0.709 57.806 59.018 -0.837 0.000 1.554 176 C CB 0.323 27.387 27.740 -1.126 0.000 2.117 176 C HN 0.634 nan 8.230 nan 0.000 0.480 177 L N 5.157 126.104 121.223 -0.461 0.000 2.346 177 L HA 0.602 4.945 4.340 0.004 0.000 0.276 177 L C -0.523 176.193 176.870 -0.257 0.000 1.006 177 L CA -0.459 54.139 54.840 -0.403 0.000 0.817 177 L CB 1.401 43.196 42.059 -0.441 0.000 1.272 177 L HN 0.489 nan 8.230 nan 0.000 0.421 178 L N 3.969 125.051 121.223 -0.234 0.000 2.307 178 L HA 0.479 4.822 4.340 0.004 0.000 0.282 178 L C -0.236 176.689 176.870 0.091 0.000 1.051 178 L CA -0.622 54.183 54.840 -0.059 0.000 0.804 178 L CB 1.876 43.916 42.059 -0.030 0.000 1.197 178 L HN 0.498 nan 8.230 nan 0.000 0.431 179 I N 2.716 123.339 120.570 0.089 0.000 2.294 179 I HA 0.097 4.270 4.170 0.004 0.000 0.295 179 I C 1.028 177.303 176.117 0.264 0.000 1.098 179 I CA 0.201 61.584 61.300 0.139 0.000 1.277 179 I CB 1.305 39.304 38.000 -0.002 0.000 1.434 179 I HN 0.785 nan 8.210 nan 0.000 0.498 180 A N 5.558 128.533 122.820 0.258 0.000 1.997 180 A HA 0.215 4.538 4.320 0.004 0.000 0.212 180 A C 0.723 178.426 177.584 0.199 0.000 1.178 180 A CA 0.678 52.848 52.037 0.223 0.000 0.698 180 A CB 0.211 19.255 19.000 0.075 0.000 0.842 180 A HN 0.675 nan 8.150 nan 0.000 0.458 181 E N -1.482 118.808 120.200 0.150 0.000 2.408 181 E HA 0.644 4.996 4.350 0.004 0.000 0.275 181 E C -1.420 175.231 176.600 0.085 0.000 0.935 181 E CA -0.586 55.868 56.400 0.090 0.000 0.775 181 E CB 1.908 31.641 29.700 0.054 0.000 1.277 181 E HN 0.242 nan 8.360 nan 0.000 0.455 182 M N 0.789 120.415 119.600 0.042 0.000 2.591 182 M HA 0.221 4.704 4.480 0.004 0.000 0.306 182 M C 0.584 176.889 176.300 0.009 0.000 1.190 182 M CA -0.623 54.700 55.300 0.038 0.000 0.889 182 M CB 2.115 34.736 32.600 0.036 0.000 1.728 182 M HN 0.632 nan 8.290 nan 0.000 0.458 183 S N -0.865 114.837 115.700 0.003 0.000 2.562 183 S HA 0.058 4.531 4.470 0.004 0.000 0.221 183 S C 0.587 175.149 174.600 -0.062 0.000 0.975 183 S CA -0.143 58.041 58.200 -0.026 0.000 0.918 183 S CB -0.412 62.770 63.200 -0.030 0.000 0.772 183 S HN 0.712 nan 8.310 nan 0.000 0.531 184 S N 1.406 117.074 115.700 -0.054 0.000 2.610 184 S HA 0.451 4.924 4.470 0.004 0.000 0.273 184 S C -0.071 174.492 174.600 -0.061 0.000 1.274 184 S CA -0.660 57.498 58.200 -0.069 0.000 1.023 184 S CB 0.642 63.809 63.200 -0.056 0.000 0.962 184 S HN 0.202 nan 8.310 nan 0.000 0.523 185 T N 2.153 116.668 114.554 -0.064 0.000 2.867 185 T HA 0.457 4.809 4.350 0.004 0.000 0.297 185 T C 1.446 176.116 174.700 -0.050 0.000 0.989 185 T CA 0.937 63.005 62.100 -0.053 0.000 1.159 185 T CB -0.071 68.768 68.868 -0.049 0.000 0.928 185 T HN 1.532 nan 8.240 nan 0.000 0.538 186 G N 2.852 111.623 108.800 -0.048 0.000 2.157 186 G HA2 -0.280 3.683 3.960 0.004 0.000 0.248 186 G HA3 -0.280 3.683 3.960 0.004 0.000 0.248 186 G C 0.437 175.297 174.900 -0.068 0.000 0.979 186 G CA 0.153 45.221 45.100 -0.052 0.000 0.650 186 G HN 1.012 nan 8.290 nan 0.000 0.529 187 S N -0.313 115.345 115.700 -0.071 0.000 2.593 187 S HA 0.248 4.720 4.470 0.004 0.000 0.300 187 S C 1.621 176.145 174.600 -0.128 0.000 1.267 187 S CA 0.402 58.545 58.200 -0.095 0.000 1.065 187 S CB 0.184 63.339 63.200 -0.074 0.000 0.807 187 S HN 0.576 nan 8.310 nan 0.000 0.499 188 L N 3.895 124.999 121.223 -0.199 0.000 2.628 188 L HA 0.274 4.617 4.340 0.004 0.000 0.229 188 L C 1.361 177.973 176.870 -0.430 0.000 1.137 188 L CA -0.031 54.657 54.840 -0.252 0.000 0.909 188 L CB -0.355 41.555 42.059 -0.249 0.000 1.137 188 L HN 0.746 nan 8.230 nan 0.000 0.470 189 A N 1.196 123.763 122.820 -0.422 0.000 3.078 189 A HA 0.455 4.778 4.320 0.004 0.000 0.279 189 A C 0.478 178.013 177.584 -0.081 0.000 1.594 189 A CA -0.099 51.667 52.037 -0.451 0.000 1.301 189 A CB -0.788 18.072 19.000 -0.234 0.000 1.162 189 A HN 0.316 nan 8.150 nan 0.000 0.585 190 T N -3.250 111.282 114.554 -0.036 0.000 2.865 190 T HA 0.769 5.121 4.350 0.004 0.000 0.294 190 T C 0.796 175.535 174.700 0.064 0.000 1.119 190 T CA 0.154 62.263 62.100 0.016 0.000 1.007 190 T CB 1.171 70.028 68.868 -0.018 0.000 1.225 190 T HN 1.985 nan 8.240 nan 0.000 0.515 191 G N 1.573 110.397 108.800 0.040 0.000 2.651 191 G HA2 -0.340 3.622 3.960 0.004 0.000 0.315 191 G HA3 -0.340 3.622 3.960 0.004 0.000 0.315 191 G C 0.517 175.452 174.900 0.058 0.000 1.258 191 G CA 0.918 46.041 45.100 0.038 0.000 1.002 191 G HN 0.838 nan 8.290 nan 0.000 0.551 192 D N -0.606 119.831 120.400 0.062 0.000 2.218 192 D HA -0.030 4.613 4.640 0.004 0.000 0.204 192 D C 1.825 178.174 176.300 0.082 0.000 0.976 192 D CA 1.667 55.699 54.000 0.054 0.000 0.853 192 D CB -0.203 40.623 40.800 0.043 0.000 0.939 192 D HN 0.480 nan 8.370 nan 0.000 0.481 193 Y N 1.301 121.600 120.300 -0.002 0.000 2.163 193 Y HA -0.224 4.324 4.550 -0.004 0.000 0.288 193 Y C 2.316 178.221 175.900 0.007 0.000 1.136 193 Y CA 1.697 59.801 58.100 0.007 0.000 1.147 193 Y CB -0.182 38.284 38.460 0.009 0.000 0.987 193 Y HN -0.118 nan 8.280 nan 0.000 0.509 194 T N 0.721 115.427 114.554 0.253 0.000 2.684 194 T HA -0.196 4.156 4.350 0.004 0.000 0.267 194 T C 1.834 176.532 174.700 -0.004 0.000 1.036 194 T CA 1.815 63.987 62.100 0.119 0.000 1.148 194 T CB -0.259 68.648 68.868 0.065 0.000 0.863 194 T HN 0.339 nan 8.240 nan 0.000 0.436 195 R N 0.875 121.370 120.500 -0.009 0.000 2.096 195 R HA 0.016 4.358 4.340 0.004 0.000 0.235 195 R C 2.817 179.089 176.300 -0.045 0.000 1.127 195 R CA 1.253 57.331 56.100 -0.038 0.000 0.968 195 R CB -0.469 29.819 30.300 -0.021 0.000 0.861 195 R HN 0.377 nan 8.270 nan 0.000 0.440 196 A N 1.207 123.990 122.820 -0.061 0.000 1.933 196 A HA -0.099 4.223 4.320 0.004 0.000 0.218 196 A C 2.362 179.897 177.584 -0.081 0.000 1.175 196 A CA 1.609 53.593 52.037 -0.088 0.000 0.628 196 A CB -0.540 18.368 19.000 -0.154 0.000 0.814 196 A HN 0.395 nan 8.150 nan 0.000 0.444 197 A N -0.524 122.244 122.820 -0.087 0.000 1.902 197 A HA -0.006 4.317 4.320 0.004 0.000 0.217 197 A C 2.226 179.884 177.584 0.123 0.000 1.181 197 A CA 1.801 53.846 52.037 0.013 0.000 0.623 197 A CB -0.915 18.131 19.000 0.077 0.000 0.818 197 A HN 0.384 nan 8.150 nan 0.000 0.443 198 V N 0.007 119.932 119.914 0.018 0.000 2.343 198 V HA -0.255 3.868 4.120 0.004 0.000 0.247 198 V C 2.643 178.749 176.094 0.020 0.000 1.051 198 V CA 2.287 64.582 62.300 -0.007 0.000 1.036 198 V CB -0.821 30.878 31.823 -0.206 0.000 0.654 198 V HN 0.677 nan 8.190 nan 0.000 0.451 199 R N -0.402 120.098 120.500 0.000 0.000 2.083 199 R HA -0.173 4.169 4.340 0.004 0.000 0.237 199 R C 2.377 178.710 176.300 0.054 0.000 1.137 199 R CA 1.941 58.049 56.100 0.013 0.000 0.951 199 R CB -0.264 30.039 30.300 0.005 0.000 0.851 199 R HN 0.400 nan 8.270 nan 0.000 0.434 200 M N -0.090 119.551 119.600 0.069 0.000 2.080 200 M HA -0.181 4.302 4.480 0.004 0.000 0.260 200 M C 2.466 178.879 176.300 0.188 0.000 1.068 200 M CA 1.937 57.318 55.300 0.134 0.000 1.109 200 M CB -0.353 32.271 32.600 0.041 0.000 1.342 200 M HN 0.369 nan 8.290 nan 0.000 0.405 201 A N 0.163 123.025 122.820 0.071 0.000 1.877 201 A HA -0.192 4.130 4.320 0.004 0.000 0.216 201 A C 1.870 179.460 177.584 0.012 0.000 1.186 201 A CA 1.840 53.851 52.037 -0.043 0.000 0.620 201 A CB -0.789 18.009 19.000 -0.337 0.000 0.822 201 A HN 0.529 nan 8.150 nan 0.000 0.443 202 E N -0.260 119.903 120.200 -0.062 0.000 2.070 202 E HA -0.233 4.120 4.350 0.004 0.000 0.197 202 E C 1.766 178.445 176.600 0.133 0.000 1.004 202 E CA 1.638 58.068 56.400 0.050 0.000 0.805 202 E CB -0.189 29.523 29.700 0.019 0.000 0.744 202 E HN 0.743 nan 8.360 nan 0.000 0.451 203 E N -0.628 119.620 120.200 0.080 0.000 2.502 203 E HA -0.052 4.301 4.350 0.004 0.000 0.194 203 E C 0.086 176.543 176.600 -0.239 0.000 1.062 203 E CA 0.334 56.705 56.400 -0.047 0.000 0.867 203 E CB 0.204 29.857 29.700 -0.077 0.000 0.888 203 E HN 0.342 nan 8.360 nan 0.000 0.510 204 H N -1.205 117.926 119.070 0.102 0.000 2.676 204 H HA 0.094 4.652 4.556 0.003 0.000 0.238 204 H C 1.057 176.485 175.328 0.167 0.000 1.276 204 H CA -0.108 56.013 56.048 0.122 0.000 0.983 204 H CB 0.572 30.403 29.762 0.115 0.000 2.000 204 H HN 0.033 nan 8.280 nan 0.000 0.584 205 S N -0.588 115.255 115.700 0.238 0.000 2.515 205 S HA -0.122 4.351 4.470 0.004 0.000 0.231 205 S C 1.358 176.080 174.600 0.203 0.000 0.987 205 S CA 0.709 59.055 58.200 0.244 0.000 0.936 205 S CB 0.171 63.513 63.200 0.237 0.000 0.766 205 S HN 0.332 nan 8.310 nan 0.000 0.528 206 E N 0.087 120.418 120.200 0.219 0.000 2.418 206 E HA 0.162 4.515 4.350 0.004 0.000 0.197 206 E C 1.074 177.945 176.600 0.451 0.000 1.026 206 E CA 0.610 57.161 56.400 0.251 0.000 0.862 206 E CB -0.178 29.619 29.700 0.161 0.000 0.799 206 E HN 0.727 nan 8.360 nan 0.000 0.518 207 F N -1.030 119.024 119.950 0.174 0.000 2.570 207 F HA 0.229 4.758 4.527 0.004 0.000 0.290 207 F C 0.004 175.731 175.800 -0.120 0.000 0.910 207 F CA -0.235 57.803 58.000 0.063 0.000 1.119 207 F CB 0.763 39.799 39.000 0.060 0.000 0.922 207 F HN -0.335 nan 8.300 nan 0.000 0.703 208 V N 3.660 123.508 119.914 -0.109 0.000 2.455 208 V HA 0.156 4.279 4.120 0.004 0.000 0.273 208 V C 1.149 177.122 176.094 -0.201 0.000 1.045 208 V CA 0.399 62.540 62.300 -0.264 0.000 0.976 208 V CB 0.787 32.548 31.823 -0.104 0.000 0.993 208 V HN 0.244 nan 8.190 nan 0.000 0.475 209 V N 2.084 121.768 119.914 -0.383 0.000 3.578 209 V HA 0.807 4.930 4.120 0.004 0.000 0.290 209 V C 0.683 176.630 176.094 -0.245 0.000 1.376 209 V CA 0.857 62.947 62.300 -0.350 0.000 1.083 209 V CB -0.174 31.378 31.823 -0.453 0.000 0.911 209 V HN 1.059 nan 8.190 nan 0.000 0.433 210 G N -0.129 108.463 108.800 -0.347 0.000 2.344 210 G HA2 0.433 4.396 3.960 0.004 0.000 0.282 210 G HA3 0.433 4.396 3.960 0.004 0.000 0.282 210 G C -1.750 172.580 174.900 -0.950 0.000 1.281 210 G CA -0.617 44.153 45.100 -0.550 0.000 0.877 210 G HN 0.172 nan 8.290 nan 0.000 0.494 211 F N -0.190 119.668 119.950 -0.153 0.000 2.577 211 F HA 0.678 5.209 4.527 0.007 0.000 0.318 211 F C 0.046 175.820 175.800 -0.044 0.000 1.065 211 F CA -1.125 56.822 58.000 -0.088 0.000 0.929 211 F CB 2.084 41.066 39.000 -0.029 0.000 1.237 211 F HN 0.157 nan 8.300 nan 0.000 0.468 212 I N 2.527 123.201 120.570 0.172 0.000 2.312 212 I HA 0.443 4.615 4.170 0.004 0.000 0.291 212 I C -0.003 176.234 176.117 0.201 0.000 1.031 212 I CA -0.174 61.224 61.300 0.163 0.000 1.293 212 I CB 0.266 38.343 38.000 0.128 0.000 1.403 212 I HN 0.691 nan 8.210 nan 0.000 0.484 213 S N 2.928 118.742 115.700 0.190 0.000 2.615 213 S HA 0.619 5.091 4.470 0.004 0.000 0.269 213 S C 0.415 175.081 174.600 0.110 0.000 1.161 213 S CA -0.280 58.010 58.200 0.149 0.000 0.817 213 S CB 1.466 64.764 63.200 0.162 0.000 1.131 213 S HN 0.640 nan 8.310 nan 0.000 0.467 214 G N 0.223 109.062 108.800 0.066 0.000 2.777 214 G HA2 0.429 4.391 3.960 0.004 0.000 0.211 214 G HA3 0.429 4.391 3.960 0.004 0.000 0.211 214 G C 0.424 175.341 174.900 0.029 0.000 1.149 214 G CA 0.593 45.723 45.100 0.049 0.000 0.785 214 G HN 1.560 nan 8.290 nan 0.000 0.536 215 S N -1.542 114.157 115.700 -0.001 0.000 2.672 215 S HA 0.513 4.986 4.470 0.004 0.000 0.271 215 S C -0.725 173.753 174.600 -0.203 0.000 1.171 215 S CA -0.964 57.196 58.200 -0.067 0.000 0.817 215 S CB 1.684 64.844 63.200 -0.067 0.000 1.150 215 S HN 0.203 nan 8.310 nan 0.000 0.478 216 R N 0.650 120.942 120.500 -0.346 0.000 2.421 216 R HA 0.376 4.718 4.340 0.004 0.000 0.305 216 R C 0.851 176.899 176.300 -0.421 0.000 1.039 216 R CA 0.346 55.999 56.100 -0.744 0.000 1.003 216 R CB 0.246 30.283 30.300 -0.439 0.000 0.959 216 R HN 0.756 nan 8.270 nan 0.000 0.427 217 V N 0.245 119.950 119.914 -0.348 0.000 3.635 217 V HA 0.225 4.348 4.120 0.004 0.000 0.266 217 V C 0.467 176.452 176.094 -0.182 0.000 1.316 217 V CA 0.177 62.342 62.300 -0.225 0.000 1.060 217 V CB 0.845 32.465 31.823 -0.337 0.000 0.820 217 V HN 0.506 nan 8.190 nan 0.000 0.447 218 S N -0.005 115.710 115.700 0.026 0.000 2.501 218 S HA 0.623 5.095 4.470 0.004 0.000 0.301 218 S C 0.534 175.233 174.600 0.165 0.000 1.096 218 S CA -0.646 57.589 58.200 0.059 0.000 1.063 218 S CB 1.759 65.035 63.200 0.126 0.000 1.042 218 S HN 0.323 nan 8.310 nan 0.000 0.494 219 M N 2.462 122.128 119.600 0.111 0.000 2.506 219 M HA 0.116 4.599 4.480 0.004 0.000 0.260 219 M C 0.260 176.663 176.300 0.171 0.000 1.104 219 M CA 0.766 56.134 55.300 0.113 0.000 1.112 219 M CB -0.216 32.425 32.600 0.067 0.000 1.401 219 M HN 0.415 nan 8.290 nan 0.000 0.473 220 K N 2.312 122.859 120.400 0.245 0.000 2.312 220 K HA 0.130 4.453 4.320 0.004 0.000 0.287 220 K C -1.724 175.075 176.600 0.331 0.000 1.062 220 K CA -1.395 55.071 56.287 0.298 0.000 0.934 220 K CB 0.824 33.580 32.500 0.426 0.000 1.027 220 K HN -0.090 nan 8.250 nan 0.000 0.478 221 P HA -0.159 nan 4.420 nan 0.000 0.237 221 P C 0.449 177.822 177.300 0.121 0.000 1.178 221 P CA 0.930 64.139 63.100 0.183 0.000 0.766 221 P CB 0.294 32.072 31.700 0.130 0.000 0.876 222 E N -0.198 120.023 120.200 0.035 0.000 2.511 222 E HA -0.047 4.305 4.350 0.004 0.000 0.196 222 E C -0.226 176.134 176.600 -0.399 0.000 1.066 222 E CA 0.038 56.334 56.400 -0.173 0.000 0.871 222 E CB -0.557 28.983 29.700 -0.266 0.000 0.863 222 E HN 0.231 nan 8.360 nan 0.000 0.520 223 F N 1.358 121.319 119.950 0.018 0.000 2.408 223 F HA 0.287 4.819 4.527 0.008 0.000 0.344 223 F C 0.560 176.286 175.800 -0.124 0.000 1.112 223 F CA -1.067 56.881 58.000 -0.086 0.000 1.096 223 F CB 1.148 40.136 39.000 -0.020 0.000 1.129 223 F HN -0.157 nan 8.300 nan 0.000 0.486 224 L N 3.623 124.817 121.223 -0.048 0.000 2.350 224 L HA 0.252 4.594 4.340 0.004 0.000 0.275 224 L C -0.422 176.373 176.870 -0.125 0.000 1.099 224 L CA -0.378 54.429 54.840 -0.055 0.000 0.808 224 L CB 0.779 42.777 42.059 -0.103 0.000 1.149 224 L HN 0.617 nan 8.230 nan 0.000 0.442 225 H N 3.380 122.558 119.070 0.181 0.000 2.541 225 H HA 0.516 5.074 4.556 0.004 0.000 0.316 225 H C -0.769 174.625 175.328 0.111 0.000 1.043 225 H CA -0.542 55.620 56.048 0.190 0.000 1.232 225 H CB 1.366 31.239 29.762 0.184 0.000 1.406 225 H HN 0.249 nan 8.280 nan 0.000 0.469 226 L N 3.180 124.511 121.223 0.180 0.000 2.313 226 L HA 0.423 4.766 4.340 0.004 0.000 0.283 226 L C -0.012 176.946 176.870 0.147 0.000 1.013 226 L CA -0.245 54.669 54.840 0.123 0.000 0.816 226 L CB 1.886 43.979 42.059 0.055 0.000 1.236 226 L HN 0.628 nan 8.230 nan 0.000 0.419 227 T N 4.666 119.300 114.554 0.134 0.000 2.833 227 T HA 0.523 4.876 4.350 0.004 0.000 0.297 227 T C -2.568 172.199 174.700 0.111 0.000 1.015 227 T CA -1.059 61.116 62.100 0.124 0.000 0.963 227 T CB 1.739 70.678 68.868 0.118 0.000 0.955 227 T HN 0.302 nan 8.240 nan 0.000 0.449 228 P HA 0.489 nan 4.420 nan 0.000 0.284 228 P C 0.432 177.794 177.300 0.104 0.000 1.292 228 P CA -0.231 62.928 63.100 0.097 0.000 0.800 228 P CB 0.626 32.377 31.700 0.085 0.000 1.188 229 G N -1.750 107.128 108.800 0.129 0.000 2.289 229 G HA2 -0.083 3.880 3.960 0.004 0.000 0.280 229 G HA3 -0.083 3.880 3.960 0.004 0.000 0.280 229 G C -0.525 174.579 174.900 0.340 0.000 1.089 229 G CA -0.181 45.007 45.100 0.147 0.000 0.939 229 G HN 0.471 nan 8.290 nan 0.000 0.499 230 V N 0.353 120.491 119.914 0.373 0.000 2.531 230 V HA 0.764 4.887 4.120 0.004 0.000 0.301 230 V C 0.153 176.303 176.094 0.094 0.000 1.034 230 V CA -0.537 61.910 62.300 0.245 0.000 0.865 230 V CB 1.892 33.802 31.823 0.145 0.000 0.995 230 V HN 0.555 nan 8.190 nan 0.000 0.424 231 Q N 2.259 122.113 119.800 0.090 0.000 2.462 231 Q HA 0.503 4.845 4.340 0.004 0.000 0.285 231 Q C 0.299 176.394 176.000 0.158 0.000 1.035 231 Q CA -0.856 54.967 55.803 0.033 0.000 0.799 231 Q CB 2.960 31.431 28.738 -0.445 0.000 1.452 231 Q HN 0.557 nan 8.270 nan 0.000 0.404 232 L N 0.166 121.469 121.223 0.134 0.000 2.093 232 L HA -0.053 4.290 4.340 0.004 0.000 0.208 232 L C 0.561 177.430 176.870 -0.003 0.000 1.085 232 L CA 1.186 56.009 54.840 -0.028 0.000 0.755 232 L CB -0.019 41.925 42.059 -0.192 0.000 0.904 232 L HN 0.480 nan 8.230 nan 0.000 0.435 233 E N 0.394 120.594 120.200 -0.001 0.000 2.283 233 E HA 0.387 4.740 4.350 0.004 0.000 0.271 233 E C -0.228 176.399 176.600 0.046 0.000 1.031 233 E CA -0.304 56.103 56.400 0.011 0.000 0.868 233 E CB 1.411 31.112 29.700 0.002 0.000 1.094 233 E HN 0.082 nan 8.360 nan 0.000 0.401 234 A N 1.139 123.994 122.820 0.058 0.000 2.483 234 A HA 0.509 4.831 4.320 0.004 0.000 0.238 234 A C 0.715 178.367 177.584 0.114 0.000 1.070 234 A CA 0.986 53.076 52.037 0.088 0.000 0.770 234 A CB 0.087 19.124 19.000 0.062 0.000 1.008 234 A HN 0.693 nan 8.150 nan 0.000 0.497 235 G N -0.482 108.420 108.800 0.169 0.000 2.373 235 G HA2 0.612 4.574 3.960 0.004 0.000 0.250 235 G HA3 0.612 4.574 3.960 0.004 0.000 0.250 235 G C -0.209 174.843 174.900 0.254 0.000 1.304 235 G CA 0.163 45.373 45.100 0.183 0.000 0.948 235 G HN 2.318 nan 8.290 nan 0.000 0.474 236 G N -0.935 108.016 108.800 0.252 0.000 2.489 236 G HA2 0.714 4.677 3.960 0.004 0.000 0.305 236 G HA3 0.714 4.677 3.960 0.004 0.000 0.305 236 G C -1.566 173.407 174.900 0.122 0.000 1.311 236 G CA 0.921 46.050 45.100 0.048 0.000 0.813 236 G HN 1.425 nan 8.290 nan 0.000 0.480 237 D N -2.206 118.195 120.400 0.001 0.000 2.650 237 D HA 0.353 4.995 4.640 0.004 0.000 0.255 237 D C 0.642 176.946 176.300 0.007 0.000 1.135 237 D CA -0.584 53.444 54.000 0.046 0.000 1.099 237 D CB 0.602 41.435 40.800 0.055 0.000 1.273 237 D HN 0.349 nan 8.370 nan 0.000 0.628 238 N N -0.943 117.763 118.700 0.010 0.000 2.322 238 N HA 0.063 4.806 4.740 0.004 0.000 0.194 238 N C 0.214 175.717 175.510 -0.012 0.000 1.126 238 N CA 0.102 53.152 53.050 0.000 0.000 0.845 238 N CB -0.131 38.359 38.487 0.006 0.000 0.976 238 N HN 0.426 nan 8.380 nan 0.000 0.475 239 L N -0.735 120.475 121.223 -0.021 0.000 3.255 239 L HA 0.471 4.814 4.340 0.004 0.000 0.293 239 L C 0.797 177.641 176.870 -0.044 0.000 1.302 239 L CA -0.193 54.630 54.840 -0.029 0.000 0.977 239 L CB 0.400 42.443 42.059 -0.025 0.000 1.390 239 L HN 0.282 nan 8.230 nan 0.000 0.588 240 G N -0.053 108.715 108.800 -0.053 0.000 2.175 240 G HA2 -0.327 3.636 3.960 0.004 0.000 0.244 240 G HA3 -0.327 3.636 3.960 0.004 0.000 0.244 240 G C 0.236 175.073 174.900 -0.106 0.000 0.982 240 G CA 0.122 45.182 45.100 -0.068 0.000 0.641 240 G HN 0.405 nan 8.290 nan 0.000 0.527 241 Q N 1.044 120.759 119.800 -0.143 0.000 2.332 241 Q HA 0.604 4.947 4.340 0.004 0.000 0.263 241 Q C 0.219 175.993 176.000 -0.376 0.000 0.979 241 Q CA 0.505 56.150 55.803 -0.264 0.000 0.885 241 Q CB 0.358 28.911 28.738 -0.309 0.000 1.218 241 Q HN 0.582 nan 8.270 nan 0.000 0.405 242 Q N 2.756 122.306 119.800 -0.417 0.000 2.356 242 Q HA 0.412 4.755 4.340 0.004 0.000 0.270 242 Q C -1.304 174.446 176.000 -0.418 0.000 1.058 242 Q CA -0.638 54.961 55.803 -0.341 0.000 0.802 242 Q CB 1.915 30.567 28.738 -0.144 0.000 1.303 242 Q HN 0.643 nan 8.270 nan 0.000 0.444 243 Y N 0.605 120.920 120.300 0.025 0.000 2.387 243 Y HA 0.451 5.005 4.550 0.006 0.000 0.336 243 Y C 0.281 176.205 175.900 0.039 0.000 1.067 243 Y CA -0.781 57.340 58.100 0.036 0.000 1.114 243 Y CB 1.660 40.147 38.460 0.044 0.000 1.208 243 Y HN 0.508 nan 8.280 nan 0.000 0.458 244 N N 0.105 118.945 118.700 0.233 0.000 2.380 244 N HA 0.321 5.063 4.740 0.004 0.000 0.290 244 N C -1.195 174.409 175.510 0.157 0.000 1.236 244 N CA -0.606 52.535 53.050 0.152 0.000 0.780 244 N CB 2.154 40.703 38.487 0.103 0.000 1.438 244 N HN 0.654 nan 8.380 nan 0.000 0.491 245 S N -0.006 115.764 115.700 0.116 0.000 2.617 245 S HA 0.320 4.793 4.470 0.004 0.000 0.269 245 S C -1.856 172.815 174.600 0.118 0.000 1.292 245 S CA -0.864 57.402 58.200 0.110 0.000 1.010 245 S CB 1.725 64.965 63.200 0.068 0.000 0.944 245 S HN 0.272 nan 8.310 nan 0.000 0.536 246 P HA -0.167 nan 4.420 nan 0.000 0.216 246 P C 1.668 179.029 177.300 0.102 0.000 1.153 246 P CA 1.327 64.511 63.100 0.141 0.000 0.858 246 P CB 0.007 31.803 31.700 0.161 0.000 0.789 247 Q N -0.193 119.650 119.800 0.072 0.000 2.084 247 Q HA -0.252 4.091 4.340 0.004 0.000 0.202 247 Q C 2.215 178.244 176.000 0.048 0.000 0.978 247 Q CA 1.660 57.494 55.803 0.052 0.000 0.844 247 Q CB -0.317 28.441 28.738 0.032 0.000 0.898 247 Q HN 0.056 nan 8.270 nan 0.000 0.426 248 E N -0.379 119.852 120.200 0.052 0.000 2.051 248 E HA -0.147 4.206 4.350 0.004 0.000 0.192 248 E C 1.812 178.442 176.600 0.049 0.000 0.991 248 E CA 1.607 58.034 56.400 0.045 0.000 0.799 248 E CB -0.274 29.455 29.700 0.049 0.000 0.748 248 E HN 0.244 nan 8.360 nan 0.000 0.449 249 V N 0.599 120.555 119.914 0.070 0.000 2.323 249 V HA -0.178 3.945 4.120 0.004 0.000 0.244 249 V C 2.230 178.369 176.094 0.075 0.000 1.041 249 V CA 1.468 63.813 62.300 0.075 0.000 1.025 249 V CB -0.329 31.554 31.823 0.100 0.000 0.656 249 V HN 0.341 nan 8.190 nan 0.000 0.451 250 I N 0.183 120.807 120.570 0.090 0.000 2.480 250 I HA 0.042 4.215 4.170 0.004 0.000 0.251 250 I C 2.331 178.489 176.117 0.068 0.000 1.124 250 I CA 1.603 62.966 61.300 0.105 0.000 1.444 250 I CB -1.768 36.317 38.000 0.142 0.000 1.098 250 I HN 0.343 nan 8.210 nan 0.000 0.428 251 G N 2.002 110.829 108.800 0.045 0.000 2.654 251 G HA2 -0.120 3.843 3.960 0.004 0.000 0.215 251 G HA3 -0.120 3.843 3.960 0.004 0.000 0.215 251 G C 1.574 176.477 174.900 0.005 0.000 1.310 251 G CA 0.166 45.274 45.100 0.014 0.000 0.866 251 G HN 0.208 nan 8.290 nan 0.000 0.558 252 K N 0.736 121.140 120.400 0.006 0.000 2.032 252 K HA -0.065 4.258 4.320 0.004 0.000 0.209 252 K C 2.337 178.933 176.600 -0.006 0.000 1.048 252 K CA 0.960 57.246 56.287 -0.002 0.000 0.927 252 K CB -0.354 32.147 32.500 0.002 0.000 0.712 252 K HN 0.207 nan 8.250 nan 0.000 0.441 253 R N -0.016 120.485 120.500 0.001 0.000 2.299 253 R HA 0.035 4.377 4.340 0.004 0.000 0.197 253 R C 0.970 177.251 176.300 -0.032 0.000 0.971 253 R CA 0.538 56.630 56.100 -0.013 0.000 1.030 253 R CB 0.030 30.330 30.300 -0.000 0.000 0.932 253 R HN 0.525 nan 8.270 nan 0.000 0.477 254 G N 1.170 109.964 108.800 -0.010 0.000 2.143 254 G HA2 -0.308 3.655 3.960 0.004 0.000 0.248 254 G HA3 -0.308 3.655 3.960 0.004 0.000 0.248 254 G C 0.158 175.059 174.900 0.001 0.000 0.991 254 G CA 0.525 45.617 45.100 -0.012 0.000 0.689 254 G HN 0.364 nan 8.290 nan 0.000 0.522 255 S N -0.935 114.788 115.700 0.040 0.000 2.624 255 S HA 0.472 4.945 4.470 0.004 0.000 0.263 255 S C 1.282 176.006 174.600 0.207 0.000 1.287 255 S CA 0.339 58.606 58.200 0.112 0.000 0.990 255 S CB 0.627 63.899 63.200 0.119 0.000 0.950 255 S HN 0.231 nan 8.310 nan 0.000 0.561 256 D N 0.611 121.170 120.400 0.264 0.000 2.338 256 D HA 0.283 4.926 4.640 0.004 0.000 0.224 256 D C 0.059 176.466 176.300 0.178 0.000 0.967 256 D CA 0.847 55.023 54.000 0.294 0.000 0.896 256 D CB 0.246 41.202 40.800 0.260 0.000 1.028 256 D HN 0.392 nan 8.370 nan 0.000 0.493 257 I N 1.521 122.165 120.570 0.123 0.000 2.582 257 I HA 0.269 4.442 4.170 0.004 0.000 0.292 257 I C -0.476 175.704 176.117 0.106 0.000 1.066 257 I CA -1.066 60.280 61.300 0.076 0.000 1.053 257 I CB 2.871 40.876 38.000 0.010 0.000 1.241 257 I HN -0.173 nan 8.210 nan 0.000 0.421 258 I N 3.928 124.563 120.570 0.108 0.000 2.385 258 I HA 0.577 4.750 4.170 0.004 0.000 0.294 258 I C -0.807 175.348 176.117 0.064 0.000 0.988 258 I CA -0.447 60.914 61.300 0.102 0.000 1.265 258 I CB 1.326 39.404 38.000 0.129 0.000 1.388 258 I HN 0.374 nan 8.210 nan 0.000 0.480 259 I N 6.414 127.019 120.570 0.057 0.000 2.339 259 I HA 0.429 4.602 4.170 0.004 0.000 0.290 259 I C -0.685 175.414 176.117 -0.031 0.000 0.994 259 I CA -0.788 60.527 61.300 0.024 0.000 1.191 259 I CB 1.776 39.815 38.000 0.065 0.000 1.343 259 I HN 0.382 nan 8.210 nan 0.000 0.458 260 V N 5.760 125.605 119.914 -0.115 0.000 2.483 260 V HA 0.529 4.652 4.120 0.004 0.000 0.297 260 V C 0.568 176.544 176.094 -0.196 0.000 1.027 260 V CA -0.322 61.837 62.300 -0.235 0.000 0.855 260 V CB 1.374 32.867 31.823 -0.550 0.000 0.995 260 V HN 0.943 nan 8.190 nan 0.000 0.424 261 G N 3.312 112.032 108.800 -0.133 0.000 2.606 261 G HA2 0.100 4.063 3.960 0.004 0.000 0.213 261 G HA3 0.100 4.063 3.960 0.004 0.000 0.213 261 G C 1.088 175.923 174.900 -0.107 0.000 2.020 261 G CA -0.142 44.903 45.100 -0.092 0.000 0.814 261 G HN 0.555 nan 8.290 nan 0.000 0.685 262 R N 0.354 120.818 120.500 -0.060 0.000 2.139 262 R HA -0.059 4.284 4.340 0.004 0.000 0.243 262 R C 2.632 178.873 176.300 -0.099 0.000 1.145 262 R CA 1.117 57.183 56.100 -0.056 0.000 0.976 262 R CB -0.520 29.777 30.300 -0.004 0.000 0.866 262 R HN 0.405 nan 8.270 nan 0.000 0.449 263 G N 0.603 109.291 108.800 -0.187 0.000 2.450 263 G HA2 -0.230 3.732 3.960 0.004 0.000 0.220 263 G HA3 -0.230 3.732 3.960 0.004 0.000 0.220 263 G C 1.340 176.206 174.900 -0.056 0.000 1.130 263 G CA 0.813 45.822 45.100 -0.153 0.000 0.760 263 G HN 0.230 nan 8.290 nan 0.000 0.557 264 I N 0.071 120.548 120.570 -0.155 0.000 2.685 264 I HA 0.095 4.267 4.170 0.004 0.000 0.251 264 I C 2.309 178.399 176.117 -0.044 0.000 1.102 264 I CA -0.040 61.220 61.300 -0.067 0.000 1.442 264 I CB 0.015 37.943 38.000 -0.120 0.000 1.194 264 I HN -0.029 nan 8.210 nan 0.000 0.448 265 I N 0.601 121.133 120.570 -0.063 0.000 2.361 265 I HA -0.200 3.973 4.170 0.004 0.000 0.251 265 I C 2.271 178.373 176.117 -0.025 0.000 1.133 265 I CA 1.532 62.807 61.300 -0.043 0.000 1.413 265 I CB -1.128 36.847 38.000 -0.043 0.000 1.073 265 I HN 0.140 nan 8.210 nan 0.000 0.424 266 S N 0.556 116.243 115.700 -0.022 0.000 2.527 266 S HA 0.227 4.700 4.470 0.004 0.000 0.222 266 S C 1.146 175.743 174.600 -0.004 0.000 0.985 266 S CA 0.048 58.241 58.200 -0.011 0.000 0.921 266 S CB -0.138 63.057 63.200 -0.009 0.000 0.772 266 S HN 0.437 nan 8.310 nan 0.000 0.529 267 A N 1.090 123.910 122.820 -0.000 0.000 2.386 267 A HA 0.696 5.019 4.320 0.004 0.000 0.248 267 A C 1.522 179.107 177.584 0.002 0.000 1.082 267 A CA 0.203 52.245 52.037 0.008 0.000 0.789 267 A CB 0.020 19.035 19.000 0.024 0.000 1.025 267 A HN 0.314 nan 8.150 nan 0.000 0.490 268 A N 0.729 123.551 122.820 0.003 0.000 1.858 268 A HA -0.024 4.299 4.320 0.004 0.000 0.216 268 A C 1.015 178.598 177.584 -0.001 0.000 1.190 268 A CA 1.904 53.941 52.037 -0.000 0.000 0.617 268 A CB -0.311 18.689 19.000 -0.000 0.000 0.827 268 A HN 0.791 nan 8.150 nan 0.000 0.443 269 D N -1.401 119.000 120.400 0.001 0.000 2.467 269 D HA 0.428 5.071 4.640 0.004 0.000 0.220 269 D C 0.836 177.138 176.300 0.003 0.000 1.103 269 D CA -0.401 53.599 54.000 -0.001 0.000 0.886 269 D CB 0.748 41.547 40.800 -0.001 0.000 1.025 269 D HN 0.037 nan 8.370 nan 0.000 0.514 270 R N 2.100 122.598 120.500 -0.004 0.000 2.148 270 R HA -0.001 4.342 4.340 0.004 0.000 0.227 270 R C 1.728 178.024 176.300 -0.007 0.000 1.103 270 R CA 0.465 56.562 56.100 -0.006 0.000 0.983 270 R CB -0.207 30.080 30.300 -0.022 0.000 0.874 270 R HN 0.397 nan 8.270 nan 0.000 0.451 271 L N 0.904 122.119 121.223 -0.013 0.000 2.044 271 L HA -0.073 4.269 4.340 0.004 0.000 0.205 271 L C 2.028 178.897 176.870 -0.002 0.000 1.075 271 L CA 1.871 56.700 54.840 -0.017 0.000 0.747 271 L CB -0.619 41.425 42.059 -0.024 0.000 0.903 271 L HN 0.230 nan 8.230 nan 0.000 0.435 272 E N -0.445 119.756 120.200 0.002 0.000 2.058 272 E HA -0.275 4.078 4.350 0.004 0.000 0.194 272 E C 2.069 178.683 176.600 0.024 0.000 0.997 272 E CA 1.422 57.826 56.400 0.006 0.000 0.801 272 E CB -0.207 29.494 29.700 0.002 0.000 0.746 272 E HN 0.606 nan 8.360 nan 0.000 0.450 273 A N 1.164 124.012 122.820 0.046 0.000 1.877 273 A HA -0.129 4.194 4.320 0.004 0.000 0.216 273 A C 2.428 180.131 177.584 0.197 0.000 1.186 273 A CA 1.987 54.093 52.037 0.115 0.000 0.620 273 A CB -0.901 18.179 19.000 0.133 0.000 0.822 273 A HN 0.441 nan 8.150 nan 0.000 0.443 274 A N -0.577 122.312 122.820 0.114 0.000 1.908 274 A HA -0.170 4.153 4.320 0.004 0.000 0.218 274 A C 1.960 179.605 177.584 0.101 0.000 1.181 274 A CA 1.731 53.830 52.037 0.103 0.000 0.627 274 A CB -0.435 18.571 19.000 0.009 0.000 0.818 274 A HN 0.481 nan 8.150 nan 0.000 0.445 275 E N -0.314 119.917 120.200 0.051 0.000 2.106 275 E HA -0.160 4.192 4.350 0.004 0.000 0.192 275 E C 2.095 178.714 176.600 0.032 0.000 0.984 275 E CA 1.297 57.715 56.400 0.031 0.000 0.806 275 E CB -0.385 29.319 29.700 0.007 0.000 0.750 275 E HN 0.751 nan 8.360 nan 0.000 0.458 276 M N -0.638 118.967 119.600 0.008 0.000 2.117 276 M HA -0.166 4.317 4.480 0.004 0.000 0.262 276 M C 2.113 178.341 176.300 -0.120 0.000 1.065 276 M CA 1.449 56.700 55.300 -0.081 0.000 1.114 276 M CB -0.526 31.973 32.600 -0.169 0.000 1.361 276 M HN 0.095 nan 8.290 nan 0.000 0.408 277 Y N -0.059 120.251 120.300 0.018 0.000 2.200 277 Y HA -0.166 4.387 4.550 0.004 0.000 0.290 277 Y C 2.723 178.662 175.900 0.064 0.000 1.137 277 Y CA 1.481 59.600 58.100 0.031 0.000 1.163 277 Y CB -0.377 38.090 38.460 0.012 0.000 0.988 277 Y HN 0.171 nan 8.280 nan 0.000 0.518 278 R N 0.979 121.593 120.500 0.191 0.000 2.073 278 R HA -0.197 4.145 4.340 0.004 0.000 0.234 278 R C 1.959 178.375 176.300 0.195 0.000 1.134 278 R CA 1.914 58.111 56.100 0.162 0.000 0.952 278 R CB -0.144 30.205 30.300 0.082 0.000 0.850 278 R HN 0.264 nan 8.270 nan 0.000 0.433 279 K N -0.131 120.350 120.400 0.135 0.000 2.097 279 K HA -0.086 4.237 4.320 0.004 0.000 0.206 279 K C 2.117 178.819 176.600 0.171 0.000 1.049 279 K CA 1.332 57.712 56.287 0.156 0.000 0.933 279 K CB -0.131 32.419 32.500 0.084 0.000 0.717 279 K HN 0.239 nan 8.250 nan 0.000 0.442 280 A N 1.590 124.475 122.820 0.108 0.000 1.858 280 A HA -0.128 4.194 4.320 0.004 0.000 0.216 280 A C 2.399 180.075 177.584 0.153 0.000 1.190 280 A CA 1.934 54.023 52.037 0.087 0.000 0.617 280 A CB -0.796 18.211 19.000 0.012 0.000 0.827 280 A HN 0.328 nan 8.150 nan 0.000 0.443 281 A N -1.716 121.231 122.820 0.210 0.000 1.930 281 A HA -0.150 4.173 4.320 0.004 0.000 0.217 281 A C 2.134 179.903 177.584 0.309 0.000 1.175 281 A CA 1.278 53.461 52.037 0.244 0.000 0.627 281 A CB -0.822 18.332 19.000 0.257 0.000 0.815 281 A HN 0.839 nan 8.150 nan 0.000 0.443 282 W N 0.806 122.212 121.300 0.176 0.000 2.379 282 W HA -0.122 4.540 4.660 0.005 0.000 0.307 282 W C 2.049 178.708 176.519 0.233 0.000 1.200 282 W CA 1.860 59.348 57.345 0.239 0.000 1.297 282 W CB -0.067 29.504 29.460 0.184 0.000 1.140 282 W HN 0.525 nan 8.180 nan 0.000 0.507 283 E N 0.962 121.291 120.200 0.216 0.000 2.077 283 E HA -0.200 4.153 4.350 0.004 0.000 0.193 283 E C 2.116 178.702 176.600 -0.023 0.000 0.989 283 E CA 1.682 58.122 56.400 0.067 0.000 0.800 283 E CB -0.400 29.354 29.700 0.090 0.000 0.746 283 E HN 0.200 nan 8.360 nan 0.000 0.452 284 A N 0.583 123.424 122.820 0.034 0.000 1.902 284 A HA -0.216 4.106 4.320 0.004 0.000 0.217 284 A C 2.150 179.714 177.584 -0.033 0.000 1.181 284 A CA 1.628 53.673 52.037 0.014 0.000 0.623 284 A CB -1.054 17.984 19.000 0.064 0.000 0.818 284 A HN 0.553 nan 8.150 nan 0.000 0.443 285 Y N 0.652 120.850 120.300 -0.170 0.000 2.114 285 Y HA -0.193 4.360 4.550 0.004 0.000 0.284 285 Y C 1.910 177.574 175.900 -0.393 0.000 1.143 285 Y CA 1.873 59.792 58.100 -0.302 0.000 1.135 285 Y CB -0.556 37.660 38.460 -0.407 0.000 0.980 285 Y HN 0.197 nan 8.280 nan 0.000 0.499 286 L N -0.438 120.313 121.223 -0.786 0.000 2.042 286 L HA -0.272 4.071 4.340 0.004 0.000 0.210 286 L C 2.525 179.121 176.870 -0.458 0.000 1.076 286 L CA 1.791 56.183 54.840 -0.748 0.000 0.749 286 L CB -0.801 40.998 42.059 -0.433 0.000 0.893 286 L HN 0.220 nan 8.230 nan 0.000 0.432 287 S N -0.860 114.667 115.700 -0.288 0.000 2.402 287 S HA -0.166 4.307 4.470 0.004 0.000 0.229 287 S C 2.025 176.512 174.600 -0.188 0.000 1.021 287 S CA 0.985 59.073 58.200 -0.185 0.000 0.974 287 S CB -0.229 62.905 63.200 -0.109 0.000 0.800 287 S HN 0.345 nan 8.310 nan 0.000 0.484 288 R N 0.575 120.945 120.500 -0.216 0.000 2.092 288 R HA 0.015 4.357 4.340 0.004 0.000 0.231 288 R C 2.172 178.337 176.300 -0.226 0.000 1.119 288 R CA 0.908 56.901 56.100 -0.178 0.000 0.970 288 R CB -0.314 29.905 30.300 -0.135 0.000 0.864 288 R HN 0.297 nan 8.270 nan 0.000 0.440 289 L N -0.046 120.952 121.223 -0.374 0.000 2.141 289 L HA 0.124 4.466 4.340 0.004 0.000 0.209 289 L C 0.768 177.489 176.870 -0.248 0.000 1.094 289 L CA 1.853 56.467 54.840 -0.376 0.000 0.763 289 L CB -0.123 41.549 42.059 -0.646 0.000 0.908 289 L HN 0.494 nan 8.230 nan 0.000 0.437 290 G N 0.000 108.664 108.800 -0.227 0.000 5.446 290 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 290 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 290 G CA 0.000 45.009 45.100 -0.151 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925