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 1tww_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPX XXXXGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGEXXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 0.000 176.407 176.600 -0.322 0.000 0.988 2 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 2 K CB 0.000 32.343 32.500 -0.262 0.000 1.064 3 W N 4.001 125.245 121.300 -0.094 0.000 2.351 3 W HA 0.171 4.831 4.660 -0.000 0.000 0.311 3 W C 0.581 177.040 176.519 -0.100 0.000 1.168 3 W CA -0.123 57.136 57.345 -0.143 0.000 1.200 3 W CB 1.150 30.425 29.460 -0.308 0.000 1.221 3 W HN 0.248 nan 8.180 nan 0.000 0.519 4 D N 1.758 122.309 120.400 0.251 0.000 2.342 4 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 4 D C -0.377 176.105 176.300 0.303 0.000 1.101 4 D CA -0.069 54.058 54.000 0.211 0.000 0.837 4 D CB -0.562 40.337 40.800 0.165 0.000 0.938 4 D HN 0.380 nan 8.370 nan 0.000 0.508 5 Y N -1.871 118.527 120.300 0.164 0.000 2.615 5 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 5 Y C -0.999 174.947 175.900 0.077 0.000 1.089 5 Y CA -1.460 56.702 58.100 0.103 0.000 1.049 5 Y CB 1.005 39.520 38.460 0.091 0.000 1.296 5 Y HN -0.345 nan 8.280 nan 0.000 0.470 6 D N 1.496 121.937 120.400 0.069 0.000 2.326 6 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 6 D C -0.953 175.416 176.300 0.117 0.000 1.023 6 D CA -0.492 53.492 54.000 -0.027 0.000 0.966 6 D CB 2.388 43.202 40.800 0.022 0.000 1.156 6 D HN 0.595 nan 8.370 nan 0.000 0.494 7 L N 1.905 123.150 121.223 0.037 0.000 2.268 7 L HA 0.164 4.504 4.340 -0.000 0.000 0.289 7 L C -0.030 176.907 176.870 0.112 0.000 1.064 7 L CA -0.321 54.591 54.840 0.120 0.000 0.824 7 L CB 0.029 42.139 42.059 0.086 0.000 1.202 7 L HN 0.077 nan 8.230 nan 0.000 0.433 8 R N 3.793 124.372 120.500 0.132 0.000 2.267 8 R HA 0.196 4.536 4.340 -0.000 0.000 0.319 8 R C -0.488 175.875 176.300 0.105 0.000 1.067 8 R CA -0.189 55.972 56.100 0.103 0.000 0.936 8 R CB 0.711 31.067 30.300 0.092 0.000 1.006 8 R HN 0.609 nan 8.270 nan 0.000 0.452 9 C N 2.866 122.230 119.300 0.106 0.000 3.290 9 C HA 0.330 4.790 4.460 -0.000 0.000 0.206 9 C C 1.292 176.370 174.990 0.146 0.000 1.639 9 C CA -0.275 58.824 59.018 0.136 0.000 1.408 9 C CB -0.473 27.337 27.740 0.116 0.000 2.197 9 C HN 1.110 nan 8.230 nan 0.000 0.508 10 G N 2.981 111.855 108.800 0.123 0.000 2.602 10 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.310 10 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.310 10 G C 1.073 175.958 174.900 -0.025 0.000 1.183 10 G CA 0.892 46.048 45.100 0.093 0.000 0.979 10 G HN 0.686 nan 8.290 nan 0.000 0.545 11 E N 0.080 120.188 120.200 -0.154 0.000 2.347 11 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 11 E C 0.517 176.831 176.600 -0.477 0.000 1.008 11 E CA 0.880 57.063 56.400 -0.361 0.000 0.852 11 E CB -0.096 29.297 29.700 -0.512 0.000 0.783 11 E HN 0.639 nan 8.360 nan 0.000 0.505 12 Y N 0.380 120.638 120.300 -0.068 0.000 2.457 12 Y HA 0.470 5.020 4.550 -0.000 0.000 0.333 12 Y C -0.025 175.846 175.900 -0.047 0.000 1.119 12 Y CA -1.068 56.982 58.100 -0.083 0.000 1.143 12 Y CB 2.304 40.664 38.460 -0.166 0.000 1.230 12 Y HN -0.291 nan 8.280 nan 0.000 0.469 13 T N 3.758 118.393 114.554 0.135 0.000 2.937 13 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 13 T C -0.938 173.786 174.700 0.040 0.000 0.991 13 T CA -0.694 61.450 62.100 0.072 0.000 0.990 13 T CB 0.456 69.352 68.868 0.048 0.000 0.991 13 T HN 0.374 nan 8.240 nan 0.000 0.440 14 L N 3.843 125.076 121.223 0.017 0.000 2.272 14 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 14 L C 0.616 177.431 176.870 -0.092 0.000 1.032 14 L CA -0.939 53.875 54.840 -0.043 0.000 0.810 14 L CB 0.879 42.928 42.059 -0.017 0.000 1.205 14 L HN 0.515 nan 8.230 nan 0.000 0.422 15 N N 3.467 122.093 118.700 -0.123 0.000 2.470 15 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 15 N C 0.540 175.918 175.510 -0.221 0.000 1.136 15 N CA -0.130 52.835 53.050 -0.141 0.000 0.961 15 N CB 1.497 39.923 38.487 -0.103 0.000 1.067 15 N HN 0.604 nan 8.380 nan 0.000 0.468 16 L N 2.882 123.952 121.223 -0.256 0.000 2.558 16 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 16 L C 1.447 178.256 176.870 -0.102 0.000 1.128 16 L CA 0.196 54.840 54.840 -0.325 0.000 0.868 16 L CB -0.109 41.575 42.059 -0.626 0.000 1.006 16 L HN 0.498 nan 8.230 nan 0.000 0.454 17 N N 0.096 118.770 118.700 -0.042 0.000 2.432 17 N HA -0.051 4.689 4.740 -0.000 0.000 0.174 17 N C 1.511 176.999 175.510 -0.036 0.000 1.037 17 N CA 0.638 53.695 53.050 0.012 0.000 0.892 17 N CB 0.211 38.714 38.487 0.026 0.000 1.049 17 N HN 0.436 nan 8.380 nan 0.000 0.442 18 E N 1.260 121.418 120.200 -0.069 0.000 2.106 18 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 18 E C 0.436 176.992 176.600 -0.072 0.000 0.984 18 E CA 0.918 57.279 56.400 -0.065 0.000 0.806 18 E CB 0.016 29.673 29.700 -0.072 0.000 0.750 18 E HN 0.416 nan 8.360 nan 0.000 0.458 19 K N -0.323 120.010 120.400 -0.113 0.000 2.568 19 K HA 0.315 4.635 4.320 -0.000 0.000 0.273 19 K C -1.201 175.309 176.600 -0.150 0.000 0.951 19 K CA -0.766 55.456 56.287 -0.107 0.000 0.854 19 K CB 1.468 33.909 32.500 -0.098 0.000 1.424 19 K HN -0.307 nan 8.250 nan 0.000 0.427 20 T N 2.569 117.067 114.554 -0.093 0.000 2.902 20 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 20 T C 0.123 174.769 174.700 -0.090 0.000 1.012 20 T CA -0.136 61.904 62.100 -0.099 0.000 1.151 20 T CB -0.077 68.779 68.868 -0.020 0.000 0.946 20 T HN 0.292 nan 8.240 nan 0.000 0.542 21 L N 4.372 125.490 121.223 -0.175 0.000 2.312 21 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 21 L C 0.087 177.088 176.870 0.218 0.000 1.070 21 L CA -0.882 53.937 54.840 -0.034 0.000 0.805 21 L CB 0.721 42.642 42.059 -0.230 0.000 1.174 21 L HN 0.414 nan 8.230 nan 0.000 0.434 22 I N 4.316 125.125 120.570 0.397 0.000 2.312 22 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 22 I C 0.041 176.230 176.117 0.121 0.000 1.008 22 I CA -0.264 61.138 61.300 0.171 0.000 1.226 22 I CB 1.310 39.321 38.000 0.017 0.000 1.371 22 I HN 0.707 nan 8.210 nan 0.000 0.468 23 M N 5.956 125.615 119.600 0.099 0.000 2.113 23 M HA 0.571 5.051 4.480 -0.000 0.000 0.352 23 M C 0.011 176.290 176.300 -0.035 0.000 1.170 23 M CA -0.251 55.066 55.300 0.028 0.000 1.053 23 M CB 1.087 33.696 32.600 0.015 0.000 1.601 23 M HN 0.667 nan 8.290 nan 0.000 0.459 24 G N 6.060 114.815 108.800 -0.074 0.000 2.322 24 G HA2 0.539 4.499 3.960 -0.000 0.000 0.309 24 G HA3 0.539 4.499 3.960 -0.000 0.000 0.309 24 G C -0.582 174.241 174.900 -0.127 0.000 1.121 24 G CA -0.776 44.257 45.100 -0.111 0.000 0.886 24 G HN 0.852 nan 8.290 nan 0.000 0.447 25 I N 2.552 123.033 120.570 -0.148 0.000 2.363 25 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 25 I C 0.169 176.268 176.117 -0.030 0.000 1.075 25 I CA -0.510 60.705 61.300 -0.142 0.000 1.333 25 I CB 1.102 38.898 38.000 -0.340 0.000 1.415 25 I HN 0.216 nan 8.210 nan 0.000 0.502 26 L N 8.033 129.243 121.223 -0.021 0.000 2.410 26 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 26 L C 0.433 177.406 176.870 0.171 0.000 1.144 26 L CA 0.280 55.156 54.840 0.061 0.000 0.863 26 L CB -0.006 42.057 42.059 0.007 0.000 1.140 26 L HN 0.467 nan 8.230 nan 0.000 0.463 27 N N 3.838 122.742 118.700 0.339 0.000 2.417 27 N HA -0.026 4.714 4.740 -0.000 0.000 0.272 27 N C 0.794 176.358 175.510 0.091 0.000 1.304 27 N CA 0.075 53.214 53.050 0.148 0.000 0.906 27 N CB 1.136 39.609 38.487 -0.023 0.000 1.135 27 N HN 0.534 nan 8.380 nan 0.000 0.483 28 V N 1.429 121.378 119.914 0.059 0.000 2.575 28 V HA -0.047 4.073 4.120 -0.000 0.000 0.242 28 V C 0.477 176.581 176.094 0.016 0.000 1.045 28 V CA 0.479 62.800 62.300 0.035 0.000 1.065 28 V CB -0.679 31.163 31.823 0.031 0.000 0.717 28 V HN 0.758 nan 8.190 nan 0.000 0.467 29 T N 2.501 117.063 114.554 0.014 0.000 1.417 29 T HA -0.122 4.227 4.350 -0.000 0.000 0.662 29 T C -1.801 172.899 174.700 -0.002 0.000 0.963 29 T CA -0.083 62.018 62.100 0.002 0.000 3.514 29 T CB -1.081 67.780 68.868 -0.012 0.000 1.992 29 T HN 0.399 nan 8.240 nan 0.000 0.362 37 G N -0.630 108.173 108.800 0.006 0.000 2.157 37 G HA2 0.044 4.004 3.960 -0.000 0.000 0.248 37 G HA3 0.044 4.004 3.960 -0.000 0.000 0.248 37 G C 0.794 175.710 174.900 0.027 0.000 0.979 37 G CA 0.948 46.056 45.100 0.012 0.000 0.650 37 G HN 2.190 nan 8.290 nan 0.000 0.529 38 S N -0.976 114.741 115.700 0.028 0.000 2.614 38 S HA 0.506 4.976 4.470 -0.000 0.000 0.265 38 S C 0.990 175.628 174.600 0.063 0.000 1.303 38 S CA 0.219 58.453 58.200 0.055 0.000 1.000 38 S CB 1.230 64.459 63.200 0.049 0.000 0.935 38 S HN 0.971 nan 8.310 nan 0.000 0.551 39 Y N 1.720 122.023 120.300 0.005 0.000 2.242 39 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 39 Y C 2.022 177.926 175.900 0.007 0.000 1.137 39 Y CA 1.938 60.041 58.100 0.006 0.000 1.181 39 Y CB -0.498 37.965 38.460 0.005 0.000 0.989 39 Y HN 0.691 nan 8.280 nan 0.000 0.527 40 N N 0.494 119.146 118.700 -0.079 0.000 2.216 40 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 40 N C 1.529 176.956 175.510 -0.137 0.000 1.017 40 N CA 1.724 54.694 53.050 -0.133 0.000 0.861 40 N CB -0.183 38.300 38.487 -0.007 0.000 0.986 40 N HN 0.650 nan 8.380 nan 0.000 0.428 41 E N 0.872 121.023 120.200 -0.082 0.000 2.047 41 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 41 E C 2.114 178.663 176.600 -0.085 0.000 0.987 41 E CA 0.906 57.269 56.400 -0.062 0.000 0.799 41 E CB -0.235 29.448 29.700 -0.029 0.000 0.752 41 E HN 0.031 nan 8.360 nan 0.000 0.449 42 V N 1.966 121.817 119.914 -0.104 0.000 2.358 42 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 42 V C 2.119 178.131 176.094 -0.138 0.000 1.047 42 V CA 2.134 64.378 62.300 -0.093 0.000 1.035 42 V CB -0.559 31.227 31.823 -0.061 0.000 0.658 42 V HN 0.248 nan 8.190 nan 0.000 0.452 43 D N 0.493 120.726 120.400 -0.278 0.000 2.117 43 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 43 D C 2.089 178.288 176.300 -0.169 0.000 0.987 43 D CA 1.545 55.355 54.000 -0.316 0.000 0.829 43 D CB -0.125 40.259 40.800 -0.693 0.000 0.961 43 D HN 0.364 nan 8.370 nan 0.000 0.460 44 A N 0.174 122.908 122.820 -0.143 0.000 1.969 44 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 44 A C 2.311 179.888 177.584 -0.011 0.000 1.169 44 A CA 1.843 53.839 52.037 -0.070 0.000 0.635 44 A CB -0.827 18.132 19.000 -0.068 0.000 0.810 44 A HN 0.321 nan 8.150 nan 0.000 0.445 45 A N -0.574 122.237 122.820 -0.015 0.000 1.897 45 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 45 A C 2.190 179.790 177.584 0.027 0.000 1.181 45 A CA 1.593 53.647 52.037 0.029 0.000 0.620 45 A CB -0.830 18.174 19.000 0.006 0.000 0.821 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 V N -0.064 119.844 119.914 -0.009 0.000 2.343 46 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 46 V C 2.623 178.722 176.094 0.008 0.000 1.051 46 V CA 2.256 64.551 62.300 -0.008 0.000 1.036 46 V CB -0.772 31.039 31.823 -0.020 0.000 0.654 46 V HN 0.512 nan 8.190 nan 0.000 0.451 47 R N -1.338 119.171 120.500 0.015 0.000 2.115 47 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 47 R C 2.348 178.698 176.300 0.083 0.000 1.111 47 R CA 1.303 57.421 56.100 0.030 0.000 0.976 47 R CB -0.361 29.947 30.300 0.013 0.000 0.870 47 R HN 0.685 nan 8.270 nan 0.000 0.445 48 H N -0.215 118.838 119.070 -0.027 0.000 2.333 48 H HA -0.005 4.551 4.556 -0.000 0.000 0.302 48 H C 1.926 177.240 175.328 -0.022 0.000 1.075 48 H CA 1.033 57.069 56.048 -0.021 0.000 1.348 48 H CB 0.202 29.954 29.762 -0.017 0.000 1.393 48 H HN 0.251 nan 8.280 nan 0.000 0.509 49 A N 1.448 124.207 122.820 -0.102 0.000 1.917 49 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 49 A C 2.336 179.854 177.584 -0.109 0.000 1.182 49 A CA 1.946 53.890 52.037 -0.155 0.000 0.633 49 A CB -0.475 18.476 19.000 -0.081 0.000 0.819 49 A HN 0.431 nan 8.150 nan 0.000 0.448 50 K N -0.890 119.481 120.400 -0.049 0.000 2.057 50 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 50 K C 2.183 178.763 176.600 -0.033 0.000 1.049 50 K CA 1.430 57.698 56.287 -0.031 0.000 0.931 50 K CB -0.164 32.333 32.500 -0.006 0.000 0.714 50 K HN 0.671 nan 8.250 nan 0.000 0.440 51 E N 0.666 120.859 120.200 -0.011 0.000 2.049 51 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 51 E C 2.027 178.603 176.600 -0.040 0.000 1.007 51 E CA 1.518 57.922 56.400 0.007 0.000 0.809 51 E CB 0.022 29.779 29.700 0.094 0.000 0.749 51 E HN 0.257 nan 8.360 nan 0.000 0.450 52 M N 0.042 119.576 119.600 -0.110 0.000 2.159 52 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 52 M C 2.521 178.744 176.300 -0.129 0.000 1.063 52 M CA 1.103 56.316 55.300 -0.144 0.000 1.110 52 M CB -0.260 32.188 32.600 -0.253 0.000 1.374 52 M HN 0.034 nan 8.290 nan 0.000 0.411 53 R N 0.900 121.329 120.500 -0.119 0.000 2.096 53 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 53 R C 0.966 177.214 176.300 -0.087 0.000 1.127 53 R CA 1.881 57.915 56.100 -0.109 0.000 0.968 53 R CB -0.475 29.773 30.300 -0.087 0.000 0.861 53 R HN 0.329 nan 8.270 nan 0.000 0.440 54 D N 0.497 120.860 120.400 -0.061 0.000 2.269 54 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 54 D C 1.144 177.416 176.300 -0.047 0.000 0.963 54 D CA 0.897 54.871 54.000 -0.042 0.000 0.864 54 D CB 0.021 40.807 40.800 -0.023 0.000 0.936 54 D HN 0.474 nan 8.370 nan 0.000 0.505 55 E N -0.804 119.361 120.200 -0.060 0.000 2.474 55 E HA 0.238 4.588 4.350 -0.000 0.000 0.194 55 E C 1.011 177.561 176.600 -0.084 0.000 1.041 55 E CA 0.263 56.631 56.400 -0.054 0.000 0.874 55 E CB 0.767 30.444 29.700 -0.039 0.000 0.914 55 E HN 0.267 nan 8.360 nan 0.000 0.498 56 G N 1.023 109.742 108.800 -0.134 0.000 2.227 56 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.168 56 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.168 56 G C 0.336 174.973 174.900 -0.438 0.000 1.006 56 G CA -0.225 44.742 45.100 -0.221 0.000 0.684 56 G HN 0.368 nan 8.290 nan 0.000 0.489 57 A N -0.139 122.487 122.820 -0.323 0.000 2.498 57 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 57 A C 0.738 178.078 177.584 -0.406 0.000 1.068 57 A CA 1.216 53.056 52.037 -0.329 0.000 0.766 57 A CB 0.098 18.983 19.000 -0.190 0.000 1.003 57 A HN 0.622 nan 8.150 nan 0.000 0.497 58 H N 0.977 120.012 119.070 -0.058 0.000 2.729 58 H HA 0.397 4.953 4.556 -0.000 0.000 0.263 58 H C -0.303 174.966 175.328 -0.099 0.000 0.961 58 H CA 0.253 56.256 56.048 -0.074 0.000 1.217 58 H CB 0.455 30.191 29.762 -0.042 0.000 1.447 58 H HN 0.542 nan 8.280 nan 0.000 0.496 59 I N 1.475 122.054 120.570 0.016 0.000 2.686 59 I HA 0.216 4.386 4.170 -0.000 0.000 0.295 59 I C -1.075 175.002 176.117 -0.068 0.000 1.114 59 I CA -1.035 60.244 61.300 -0.034 0.000 1.038 59 I CB 3.067 41.075 38.000 0.014 0.000 1.238 59 I HN -0.038 nan 8.210 nan 0.000 0.420 60 I N 3.390 123.912 120.570 -0.080 0.000 2.321 60 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 60 I C -0.427 175.656 176.117 -0.057 0.000 0.998 60 I CA -0.200 61.050 61.300 -0.083 0.000 1.227 60 I CB 0.970 38.919 38.000 -0.087 0.000 1.368 60 I HN 0.551 nan 8.210 nan 0.000 0.466 61 D N 7.314 127.676 120.400 -0.063 0.000 2.232 61 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 61 D C -0.644 175.633 176.300 -0.039 0.000 1.093 61 D CA -0.187 53.782 54.000 -0.051 0.000 0.845 61 D CB 1.003 41.766 40.800 -0.061 0.000 1.124 61 D HN 0.326 nan 8.370 nan 0.000 0.467 62 I N 3.180 123.734 120.570 -0.028 0.000 2.436 62 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 62 I C 0.474 176.583 176.117 -0.013 0.000 1.010 62 I CA -0.916 60.374 61.300 -0.016 0.000 1.098 62 I CB 2.089 40.078 38.000 -0.019 0.000 1.266 62 I HN 0.405 nan 8.210 nan 0.000 0.434 63 G N 2.696 111.497 108.800 0.001 0.000 2.482 63 G HA2 0.515 4.475 3.960 -0.000 0.000 0.317 63 G HA3 0.515 4.475 3.960 -0.000 0.000 0.317 63 G C 0.434 175.339 174.900 0.008 0.000 1.241 63 G CA -0.473 44.631 45.100 0.007 0.000 0.967 63 G HN 0.752 nan 8.290 nan 0.000 0.482 64 G N -0.097 108.702 108.800 -0.002 0.000 2.719 64 G HA2 0.215 4.175 3.960 -0.000 0.000 0.211 64 G HA3 0.215 4.175 3.960 -0.000 0.000 0.211 64 G C 0.626 175.529 174.900 0.006 0.000 1.140 64 G CA 0.410 45.504 45.100 -0.009 0.000 0.790 64 G HN 0.761 nan 8.290 nan 0.000 0.529 75 S N 0.365 116.066 115.700 0.002 0.000 2.576 75 S HA 0.306 4.776 4.470 -0.000 0.000 0.272 75 S C 1.148 175.734 174.600 -0.023 0.000 1.352 75 S CA 0.263 58.459 58.200 -0.008 0.000 1.021 75 S CB 1.351 64.546 63.200 -0.007 0.000 0.887 75 S HN 2.254 nan 8.310 nan 0.000 0.542 76 V N 0.569 120.463 119.914 -0.033 0.000 2.667 76 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 76 V C 2.026 178.095 176.094 -0.042 0.000 1.065 76 V CA 1.687 63.956 62.300 -0.052 0.000 1.083 76 V CB -0.996 30.790 31.823 -0.063 0.000 0.692 76 V HN 0.877 nan 8.190 nan 0.000 0.468 77 E N 1.196 121.378 120.200 -0.029 0.000 2.158 77 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 77 E C 2.310 178.897 176.600 -0.022 0.000 0.982 77 E CA 1.533 57.918 56.400 -0.025 0.000 0.823 77 E CB -0.931 28.758 29.700 -0.018 0.000 0.766 77 E HN 0.823 nan 8.360 nan 0.000 0.468 78 E N 2.517 122.706 120.200 -0.018 0.000 2.038 78 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 78 E C 1.872 178.460 176.600 -0.019 0.000 1.000 78 E CA 1.649 58.041 56.400 -0.014 0.000 0.803 78 E CB -0.891 28.804 29.700 -0.008 0.000 0.750 78 E HN 0.540 nan 8.360 nan 0.000 0.448 79 E N -0.429 119.754 120.200 -0.028 0.000 2.110 79 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 79 E C 2.204 178.780 176.600 -0.040 0.000 0.988 79 E CA 1.165 57.543 56.400 -0.037 0.000 0.804 79 E CB -0.225 29.440 29.700 -0.058 0.000 0.745 79 E HN 0.617 nan 8.360 nan 0.000 0.458 80 I N 0.725 121.270 120.570 -0.042 0.000 2.286 80 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 80 I C 2.482 178.580 176.117 -0.032 0.000 1.104 80 I CA 0.924 62.199 61.300 -0.042 0.000 1.397 80 I CB -0.107 37.867 38.000 -0.043 0.000 1.072 80 I HN 0.017 nan 8.210 nan 0.000 0.417 81 K N 0.424 120.809 120.400 -0.024 0.000 2.211 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 81 K C 2.196 178.787 176.600 -0.014 0.000 1.050 81 K CA 0.875 57.152 56.287 -0.016 0.000 0.945 81 K CB -0.007 32.486 32.500 -0.011 0.000 0.732 81 K HN 0.337 nan 8.250 nan 0.000 0.451 82 R N 0.016 120.507 120.500 -0.015 0.000 2.062 82 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 82 R C 2.276 178.567 176.300 -0.015 0.000 1.125 82 R CA 0.817 56.910 56.100 -0.012 0.000 0.966 82 R CB -0.383 29.911 30.300 -0.010 0.000 0.861 82 R HN 0.003 nan 8.270 nan 0.000 0.433 83 V N 0.623 120.523 119.914 -0.023 0.000 2.725 83 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 83 V C 2.202 178.278 176.094 -0.031 0.000 1.058 83 V CA 0.795 63.079 62.300 -0.027 0.000 1.080 83 V CB 0.318 32.120 31.823 -0.036 0.000 0.713 83 V HN 0.024 nan 8.190 nan 0.000 0.465 84 V N 1.196 121.090 119.914 -0.033 0.000 2.295 84 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 84 V C 0.026 176.105 176.094 -0.025 0.000 1.049 84 V CA 2.775 65.054 62.300 -0.036 0.000 1.024 84 V CB -1.644 30.157 31.823 -0.036 0.000 0.648 84 V HN 0.509 nan 8.190 nan 0.000 0.447 85 P HA -0.151 nan 4.420 nan 0.000 0.218 85 P C 1.937 179.232 177.300 -0.009 0.000 1.148 85 P CA 1.576 64.671 63.100 -0.008 0.000 0.822 85 P CB -0.109 31.590 31.700 -0.002 0.000 0.784 86 M N -1.723 117.869 119.600 -0.013 0.000 2.099 86 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 86 M C 2.216 178.509 176.300 -0.012 0.000 1.067 86 M CA 1.701 56.994 55.300 -0.013 0.000 1.124 86 M CB -1.147 31.446 32.600 -0.012 0.000 1.353 86 M HN -0.055 nan 8.290 nan 0.000 0.410 87 I N 0.541 121.100 120.570 -0.020 0.000 2.127 87 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 87 I C 2.677 178.786 176.117 -0.014 0.000 1.075 87 I CA 1.588 62.874 61.300 -0.023 0.000 1.334 87 I CB -0.507 37.466 38.000 -0.046 0.000 1.040 87 I HN 0.397 nan 8.210 nan 0.000 0.405 88 Q N 0.443 120.234 119.800 -0.015 0.000 2.045 88 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 88 Q C 2.445 178.450 176.000 0.010 0.000 0.991 88 Q CA 2.092 57.893 55.803 -0.005 0.000 0.851 88 Q CB -0.400 28.335 28.738 -0.004 0.000 0.911 88 Q HN 0.628 nan 8.270 nan 0.000 0.418 89 A N 0.226 123.051 122.820 0.008 0.000 1.898 89 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 89 A C 2.344 179.938 177.584 0.017 0.000 1.181 89 A CA 1.368 53.413 52.037 0.014 0.000 0.620 89 A CB -0.647 18.357 19.000 0.006 0.000 0.819 89 A HN 0.218 nan 8.150 nan 0.000 0.442 90 V N 0.878 120.799 119.914 0.012 0.000 2.358 90 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 90 V C 2.987 179.104 176.094 0.038 0.000 1.047 90 V CA 2.318 64.626 62.300 0.014 0.000 1.035 90 V CB -0.799 31.025 31.823 0.002 0.000 0.658 90 V HN 0.815 nan 8.190 nan 0.000 0.452 91 S N -0.221 115.512 115.700 0.054 0.000 2.423 91 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 91 S C 2.007 176.672 174.600 0.108 0.000 1.014 91 S CA 1.574 59.839 58.200 0.108 0.000 0.965 91 S CB -0.312 62.943 63.200 0.092 0.000 0.785 91 S HN 0.618 nan 8.310 nan 0.000 0.495 92 K N 0.774 121.215 120.400 0.067 0.000 2.137 92 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 92 K C 1.707 178.342 176.600 0.059 0.000 1.052 92 K CA 1.122 57.445 56.287 0.061 0.000 0.961 92 K CB -0.024 32.501 32.500 0.042 0.000 0.741 92 K HN 0.490 nan 8.250 nan 0.000 0.452 93 E N -0.128 120.101 120.200 0.048 0.000 2.476 93 E HA 0.073 4.423 4.350 -0.000 0.000 0.199 93 E C -0.899 175.721 176.600 0.034 0.000 1.021 93 E CA -0.104 56.319 56.400 0.038 0.000 0.907 93 E CB 1.344 31.061 29.700 0.028 0.000 0.974 93 E HN -0.062 nan 8.360 nan 0.000 0.489 94 V N 2.160 122.098 119.914 0.039 0.000 2.524 94 V HA 0.182 4.302 4.120 -0.000 0.000 0.297 94 V C -0.551 175.561 176.094 0.031 0.000 1.035 94 V CA -0.983 61.327 62.300 0.017 0.000 0.867 94 V CB 1.776 33.590 31.823 -0.015 0.000 1.004 94 V HN -0.070 nan 8.190 nan 0.000 0.426 95 K N 4.813 125.233 120.400 0.033 0.000 2.142 95 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 95 K C -1.032 175.461 176.600 -0.179 0.000 1.148 95 K CA -0.232 56.111 56.287 0.092 0.000 1.040 95 K CB 0.247 32.844 32.500 0.161 0.000 1.569 95 K HN 0.384 nan 8.250 nan 0.000 0.361 96 L N 2.630 123.551 121.223 -0.504 0.000 2.612 96 L HA 0.373 4.713 4.340 -0.000 0.000 0.256 96 L C -2.621 173.699 176.870 -0.916 0.000 0.949 96 L CA -2.061 52.325 54.840 -0.757 0.000 0.867 96 L CB 2.388 44.257 42.059 -0.318 0.000 1.417 96 L HN 0.159 nan 8.230 nan 0.000 0.414 97 P HA 0.348 nan 4.420 nan 0.000 0.271 97 P C -0.717 176.532 177.300 -0.084 0.000 1.216 97 P CA 0.132 62.917 63.100 -0.525 0.000 0.771 97 P CB 0.510 32.008 31.700 -0.336 0.000 0.864 98 I N 1.916 122.658 120.570 0.287 0.000 2.412 98 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 98 I C 0.655 176.846 176.117 0.123 0.000 0.987 98 I CA -0.239 61.155 61.300 0.156 0.000 1.180 98 I CB 1.516 39.595 38.000 0.130 0.000 1.340 98 I HN 0.313 nan 8.210 nan 0.000 0.455 99 S N 6.104 121.821 115.700 0.029 0.000 2.549 99 S HA 0.684 5.154 4.470 -0.000 0.000 0.297 99 S C -0.646 173.940 174.600 -0.023 0.000 1.115 99 S CA -0.757 57.441 58.200 -0.004 0.000 1.059 99 S CB 1.957 65.132 63.200 -0.042 0.000 1.046 99 S HN 0.466 nan 8.310 nan 0.000 0.506 100 I N 1.945 122.494 120.570 -0.036 0.000 2.312 100 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 100 I C -0.625 175.468 176.117 -0.041 0.000 1.008 100 I CA -0.590 60.684 61.300 -0.044 0.000 1.226 100 I CB 0.986 38.948 38.000 -0.062 0.000 1.371 100 I HN 0.763 nan 8.210 nan 0.000 0.468 101 D N 5.951 126.332 120.400 -0.032 0.000 2.508 101 D HA 0.208 4.848 4.640 -0.000 0.000 0.224 101 D C -0.702 175.591 176.300 -0.013 0.000 1.171 101 D CA 0.381 54.371 54.000 -0.017 0.000 1.006 101 D CB -0.009 40.789 40.800 -0.002 0.000 1.073 101 D HN 0.605 nan 8.370 nan 0.000 0.513 102 T N 2.021 116.564 114.554 -0.019 0.000 2.894 102 T HA 0.279 4.629 4.350 -0.000 0.000 0.309 102 T C -0.013 174.696 174.700 0.015 0.000 1.208 102 T CA -0.680 61.381 62.100 -0.065 0.000 1.016 102 T CB 0.614 69.407 68.868 -0.126 0.000 1.192 102 T HN 0.230 nan 8.240 nan 0.000 0.491 103 Y N 1.012 121.349 120.300 0.061 0.000 2.507 103 Y HA 0.608 5.158 4.550 -0.000 0.000 0.254 103 Y C 0.314 176.242 175.900 0.048 0.000 1.171 103 Y CA -0.817 57.336 58.100 0.088 0.000 1.238 103 Y CB -0.078 38.518 38.460 0.227 0.000 1.148 103 Y HN 0.206 nan 8.280 nan 0.000 0.525 104 K N 0.794 121.069 120.400 -0.207 0.000 2.206 104 K HA 0.631 4.951 4.320 -0.000 0.000 0.264 104 K C 0.729 177.287 176.600 -0.070 0.000 0.967 104 K CA -0.003 56.196 56.287 -0.146 0.000 0.844 104 K CB 1.836 34.180 32.500 -0.260 0.000 1.099 104 K HN 0.187 nan 8.250 nan 0.000 0.441 105 A N 2.339 125.145 122.820 -0.025 0.000 1.902 105 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 105 A C 2.037 179.604 177.584 -0.029 0.000 1.181 105 A CA 1.698 53.728 52.037 -0.012 0.000 0.623 105 A CB -0.306 18.698 19.000 0.006 0.000 0.818 105 A HN 0.838 nan 8.150 nan 0.000 0.443 106 E N -0.083 120.093 120.200 -0.040 0.000 2.072 106 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 106 E C 1.843 178.404 176.600 -0.064 0.000 0.985 106 E CA 1.418 57.792 56.400 -0.044 0.000 0.801 106 E CB -0.383 29.292 29.700 -0.041 0.000 0.750 106 E HN 0.251 nan 8.360 nan 0.000 0.452 107 V N 0.859 120.724 119.914 -0.081 0.000 2.343 107 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 107 V C 2.358 178.394 176.094 -0.096 0.000 1.051 107 V CA 1.855 64.099 62.300 -0.094 0.000 1.036 107 V CB -1.017 30.733 31.823 -0.122 0.000 0.654 107 V HN 0.430 nan 8.190 nan 0.000 0.451 108 A N -0.204 122.563 122.820 -0.088 0.000 1.873 108 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 108 A C 2.353 179.852 177.584 -0.141 0.000 1.186 108 A CA 2.118 54.099 52.037 -0.093 0.000 0.616 108 A CB -0.500 18.468 19.000 -0.054 0.000 0.823 108 A HN 0.516 nan 8.150 nan 0.000 0.442 109 K N -0.619 119.710 120.400 -0.118 0.000 2.001 109 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 109 K C 2.221 178.689 176.600 -0.220 0.000 1.050 109 K CA 1.821 58.006 56.287 -0.171 0.000 0.934 109 K CB -0.235 32.240 32.500 -0.041 0.000 0.718 109 K HN 0.510 nan 8.250 nan 0.000 0.443 110 Q N -0.159 119.560 119.800 -0.135 0.000 2.124 110 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 110 Q C 2.164 178.081 176.000 -0.139 0.000 0.977 110 Q CA 1.380 57.113 55.803 -0.117 0.000 0.850 110 Q CB -0.308 28.383 28.738 -0.078 0.000 0.901 110 Q HN 0.442 nan 8.270 nan 0.000 0.429 111 A N 1.138 123.873 122.820 -0.142 0.000 1.908 111 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 111 A C 2.165 179.638 177.584 -0.185 0.000 1.181 111 A CA 1.221 53.175 52.037 -0.137 0.000 0.627 111 A CB -0.637 18.292 19.000 -0.118 0.000 0.818 111 A HN 0.297 nan 8.150 nan 0.000 0.445 112 I N -0.543 119.865 120.570 -0.269 0.000 2.286 112 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 112 I C 2.339 178.267 176.117 -0.315 0.000 1.104 112 I CA 1.046 62.134 61.300 -0.353 0.000 1.397 112 I CB -0.338 37.312 38.000 -0.583 0.000 1.072 112 I HN 0.315 nan 8.210 nan 0.000 0.417 113 E N 1.047 121.068 120.200 -0.298 0.000 2.153 113 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 113 E C 2.211 178.747 176.600 -0.107 0.000 0.988 113 E CA 1.413 57.719 56.400 -0.156 0.000 0.811 113 E CB -0.153 29.486 29.700 -0.101 0.000 0.746 113 E HN 0.513 nan 8.360 nan 0.000 0.466 114 A N -0.076 122.672 122.820 -0.119 0.000 2.119 114 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 114 A C 1.820 179.347 177.584 -0.095 0.000 1.152 114 A CA 1.397 53.383 52.037 -0.087 0.000 0.708 114 A CB 0.126 19.080 19.000 -0.078 0.000 0.805 114 A HN 0.351 nan 8.150 nan 0.000 0.460 115 G N -2.603 106.106 108.800 -0.150 0.000 2.485 115 G HA2 0.247 4.207 3.960 -0.000 0.000 0.181 115 G HA3 0.247 4.207 3.960 -0.000 0.000 0.181 115 G C 0.422 175.080 174.900 -0.403 0.000 0.999 115 G CA -0.006 44.972 45.100 -0.204 0.000 0.721 115 G HN 1.342 nan 8.290 nan 0.000 0.486 116 A N -0.000 122.642 122.820 -0.296 0.000 2.498 116 A HA 0.574 4.893 4.320 -0.000 0.000 0.239 116 A C 0.744 178.113 177.584 -0.358 0.000 1.068 116 A CA 1.283 53.158 52.037 -0.271 0.000 0.766 116 A CB 0.083 18.995 19.000 -0.145 0.000 1.003 116 A HN 0.602 nan 8.150 nan 0.000 0.497 117 H N 0.631 119.709 119.070 0.013 0.000 2.750 117 H HA 0.441 4.997 4.556 -0.000 0.000 0.263 117 H C -0.381 174.961 175.328 0.024 0.000 0.964 117 H CA 0.299 56.372 56.048 0.042 0.000 1.205 117 H CB 0.445 30.268 29.762 0.101 0.000 1.454 117 H HN 0.505 nan 8.280 nan 0.000 0.503 118 I N 1.066 121.695 120.570 0.098 0.000 2.656 118 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 118 I C -1.039 175.072 176.117 -0.009 0.000 1.144 118 I CA -0.743 60.580 61.300 0.039 0.000 1.038 118 I CB 3.063 41.070 38.000 0.013 0.000 1.244 118 I HN -0.057 nan 8.210 nan 0.000 0.420 119 I N 4.661 125.219 120.570 -0.020 0.000 2.385 119 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 119 I C -0.196 175.890 176.117 -0.051 0.000 0.988 119 I CA -0.338 60.943 61.300 -0.032 0.000 1.265 119 I CB 1.216 39.206 38.000 -0.017 0.000 1.388 119 I HN 0.467 nan 8.210 nan 0.000 0.480 120 N N 4.527 123.197 118.700 -0.051 0.000 2.569 120 N HA 0.188 4.928 4.740 -0.000 0.000 0.254 120 N C -1.477 174.009 175.510 -0.040 0.000 1.004 120 N CA -0.425 52.585 53.050 -0.066 0.000 0.904 120 N CB 0.759 39.202 38.487 -0.073 0.000 1.165 120 N HN 0.406 nan 8.380 nan 0.000 0.513 121 D N 3.346 123.720 120.400 -0.043 0.000 2.441 121 D HA 0.160 4.800 4.640 -0.000 0.000 0.231 121 D C 1.498 177.750 176.300 -0.079 0.000 1.073 121 D CA -0.602 53.402 54.000 0.006 0.000 0.850 121 D CB 0.633 41.457 40.800 0.040 0.000 1.062 121 D HN 0.625 nan 8.370 nan 0.000 0.524 122 I N -0.236 120.252 120.570 -0.137 0.000 3.083 122 I HA 0.087 4.257 4.170 -0.000 0.000 0.273 122 I C 0.651 176.394 176.117 -0.623 0.000 1.297 122 I CA 0.474 61.490 61.300 -0.472 0.000 1.452 122 I CB -0.132 37.486 38.000 -0.637 0.000 1.078 122 I HN 0.240 nan 8.210 nan 0.000 0.484 123 W N 1.707 122.890 121.300 -0.194 0.000 3.005 123 W HA 0.476 5.136 4.660 -0.000 0.000 0.374 123 W C 1.572 178.005 176.519 -0.143 0.000 1.076 123 W CA 0.081 57.301 57.345 -0.209 0.000 1.794 123 W CB 0.705 30.020 29.460 -0.241 0.000 1.113 123 W HN 0.233 nan 8.180 nan 0.000 0.584 124 G N 1.581 110.401 108.800 0.034 0.000 2.356 124 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.296 124 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.296 124 G C 0.988 175.911 174.900 0.039 0.000 1.022 124 G CA 0.270 45.370 45.100 -0.000 0.000 0.961 124 G HN 1.166 nan 8.290 nan 0.000 0.510 125 A N -1.916 120.945 122.820 0.069 0.000 2.945 125 A HA -0.274 4.045 4.320 -0.000 0.000 0.263 125 A C 1.792 179.410 177.584 0.057 0.000 1.293 125 A CA 2.559 54.633 52.037 0.062 0.000 0.944 125 A CB -1.649 17.371 19.000 0.033 0.000 1.093 125 A HN 1.019 nan 8.150 nan 0.000 0.786 126 K N -1.005 119.440 120.400 0.076 0.000 2.356 126 K HA 0.389 4.709 4.320 -0.000 0.000 0.195 126 K C 2.185 178.751 176.600 -0.058 0.000 1.037 126 K CA 0.763 57.067 56.287 0.028 0.000 1.014 126 K CB -0.008 32.526 32.500 0.056 0.000 0.815 126 K HN 0.716 nan 8.250 nan 0.000 0.507 127 A N 1.506 124.291 122.820 -0.058 0.000 1.935 127 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 127 A C 0.643 178.198 177.584 -0.048 0.000 1.178 127 A CA 0.927 52.842 52.037 -0.203 0.000 0.640 127 A CB 0.231 19.055 19.000 -0.292 0.000 0.825 127 A HN 0.160 nan 8.150 nan 0.000 0.447 128 E N -1.179 119.043 120.200 0.037 0.000 2.908 128 E HA 0.176 4.526 4.350 -0.000 0.000 0.291 128 E C -2.341 174.282 176.600 0.038 0.000 1.154 128 E CA -1.538 54.887 56.400 0.041 0.000 0.784 128 E CB 1.508 31.253 29.700 0.075 0.000 1.500 128 E HN 0.106 nan 8.360 nan 0.000 0.382 129 P HA -0.241 nan 4.420 nan 0.000 0.217 129 P C 0.953 178.268 177.300 0.025 0.000 1.148 129 P CA 1.241 64.354 63.100 0.021 0.000 0.834 129 P CB 0.233 31.939 31.700 0.011 0.000 0.783 130 K N -0.900 119.513 120.400 0.022 0.000 2.360 130 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 130 K C 2.068 178.688 176.600 0.033 0.000 1.046 130 K CA 0.789 57.090 56.287 0.023 0.000 0.940 130 K CB -0.710 31.799 32.500 0.015 0.000 0.748 130 K HN 0.260 nan 8.250 nan 0.000 0.465 131 I N 1.164 121.756 120.570 0.036 0.000 2.264 131 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 131 I C 2.268 178.414 176.117 0.048 0.000 1.111 131 I CA 1.087 62.412 61.300 0.042 0.000 1.382 131 I CB -0.114 37.914 38.000 0.047 0.000 1.060 131 I HN 0.136 nan 8.210 nan 0.000 0.418 132 A N 0.181 123.026 122.820 0.042 0.000 1.902 132 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 132 A C 2.116 179.732 177.584 0.053 0.000 1.181 132 A CA 1.801 53.863 52.037 0.040 0.000 0.623 132 A CB -0.659 18.358 19.000 0.029 0.000 0.818 132 A HN 0.546 nan 8.150 nan 0.000 0.443 133 E N -0.363 119.868 120.200 0.051 0.000 2.085 133 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 133 E C 2.001 178.657 176.600 0.094 0.000 0.994 133 E CA 1.378 57.813 56.400 0.058 0.000 0.801 133 E CB -0.335 29.389 29.700 0.040 0.000 0.743 133 E HN 0.422 nan 8.360 nan 0.000 0.453 134 V N 1.441 121.419 119.914 0.106 0.000 2.261 134 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 134 V C 2.387 178.645 176.094 0.274 0.000 1.047 134 V CA 1.939 64.356 62.300 0.194 0.000 1.015 134 V CB -0.807 31.105 31.823 0.149 0.000 0.642 134 V HN 0.334 nan 8.190 nan 0.000 0.446 135 A N 0.008 122.928 122.820 0.167 0.000 1.883 135 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 135 A C 2.429 180.100 177.584 0.144 0.000 1.186 135 A CA 2.451 54.577 52.037 0.147 0.000 0.624 135 A CB -0.932 18.113 19.000 0.076 0.000 0.822 135 A HN 0.614 nan 8.150 nan 0.000 0.444 136 A N -1.174 121.710 122.820 0.106 0.000 1.933 136 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 136 A C 2.021 179.637 177.584 0.052 0.000 1.175 136 A CA 2.138 54.214 52.037 0.065 0.000 0.628 136 A CB -0.867 18.161 19.000 0.047 0.000 0.814 136 A HN 0.837 nan 8.150 nan 0.000 0.444 137 H N -2.362 116.684 119.070 -0.039 0.000 2.326 137 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 137 H C 1.541 176.703 175.328 -0.276 0.000 1.081 137 H CA 2.009 57.942 56.048 -0.192 0.000 1.334 137 H CB -0.194 29.373 29.762 -0.326 0.000 1.385 137 H HN 0.529 nan 8.280 nan 0.000 0.504 138 Y N 0.167 120.584 120.300 0.196 0.000 2.583 138 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 138 Y C 0.601 176.526 175.900 0.042 0.000 1.157 138 Y CA 0.836 59.009 58.100 0.123 0.000 1.315 138 Y CB -0.008 38.523 38.460 0.118 0.000 1.021 138 Y HN 0.340 nan 8.280 nan 0.000 0.536 139 D N 0.044 120.514 120.400 0.117 0.000 2.716 139 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 139 D C -0.847 175.512 176.300 0.099 0.000 1.125 139 D CA 0.733 54.774 54.000 0.069 0.000 0.681 139 D CB -1.027 39.785 40.800 0.021 0.000 1.070 139 D HN 0.142 nan 8.370 nan 0.000 0.432 140 V N -3.014 116.972 119.914 0.119 0.000 2.769 140 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 140 V C -2.328 173.809 176.094 0.071 0.000 1.058 140 V CA -2.140 60.223 62.300 0.106 0.000 0.952 140 V CB 1.933 33.824 31.823 0.114 0.000 1.019 140 V HN -0.035 nan 8.190 nan 0.000 0.445 141 P HA 0.389 nan 4.420 nan 0.000 0.268 141 P C -0.685 176.615 177.300 -0.000 0.000 1.205 141 P CA 0.266 63.386 63.100 0.032 0.000 0.771 141 P CB 0.500 32.221 31.700 0.034 0.000 0.858 142 I N 2.979 123.532 120.570 -0.027 0.000 2.533 142 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 142 I C -0.992 175.069 176.117 -0.092 0.000 1.056 142 I CA -1.165 60.105 61.300 -0.049 0.000 1.057 142 I CB 1.192 39.175 38.000 -0.028 0.000 1.240 142 I HN 0.139 nan 8.210 nan 0.000 0.423 143 I N 7.898 128.399 120.570 -0.115 0.000 2.352 143 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 143 I C -0.601 175.445 176.117 -0.119 0.000 1.036 143 I CA -0.247 60.966 61.300 -0.146 0.000 1.336 143 I CB 0.868 38.759 38.000 -0.182 0.000 1.407 143 I HN 0.389 nan 8.210 nan 0.000 0.497 144 L N 7.562 128.710 121.223 -0.124 0.000 2.283 144 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 144 L C -0.091 176.710 176.870 -0.115 0.000 1.033 144 L CA -0.193 54.582 54.840 -0.108 0.000 0.848 144 L CB 0.897 42.888 42.059 -0.114 0.000 1.226 144 L HN 0.633 nan 8.230 nan 0.000 0.429 145 M N 3.277 122.789 119.600 -0.147 0.000 2.277 145 M HA 0.242 4.722 4.480 -0.000 0.000 0.350 145 M C 0.187 176.381 176.300 -0.176 0.000 1.180 145 M CA -0.467 54.721 55.300 -0.185 0.000 1.103 145 M CB 1.042 33.449 32.600 -0.322 0.000 1.577 145 M HN 0.551 nan 8.290 nan 0.000 0.459 146 H N 4.569 123.536 119.070 -0.173 0.000 2.928 146 H HA 0.144 4.700 4.556 -0.000 0.000 0.338 146 H C -1.327 173.873 175.328 -0.212 0.000 1.047 146 H CA 0.838 56.809 56.048 -0.128 0.000 1.435 146 H CB 0.578 30.302 29.762 -0.063 0.000 1.428 146 H HN 0.678 nan 8.280 nan 0.000 0.590 147 N N 2.684 120.787 118.700 -0.994 0.000 3.043 147 N HA 0.245 4.985 4.740 -0.000 0.000 0.243 147 N C -1.625 173.602 175.510 -0.471 0.000 1.347 147 N CA -0.617 51.974 53.050 -0.766 0.000 0.896 147 N CB 1.831 39.719 38.487 -0.997 0.000 1.501 147 N HN 0.889 nan 8.380 nan 0.000 0.504 148 R N -0.941 119.455 120.500 -0.174 0.000 2.741 148 R HA 0.358 4.698 4.340 -0.000 0.000 0.276 148 R C -0.943 175.491 176.300 0.223 0.000 1.028 148 R CA -0.722 55.453 56.100 0.126 0.000 0.865 148 R CB 0.022 30.325 30.300 0.004 0.000 1.268 148 R HN 0.339 nan 8.270 nan 0.000 0.475 149 D N -0.061 120.455 120.400 0.192 0.000 2.325 149 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 149 D C -0.692 175.646 176.300 0.063 0.000 1.122 149 D CA -0.064 54.032 54.000 0.158 0.000 0.850 149 D CB -0.526 40.312 40.800 0.064 0.000 0.921 149 D HN 0.605 nan 8.370 nan 0.000 0.513 150 N N -2.071 116.639 118.700 0.016 0.000 2.823 150 N HA 0.306 5.046 4.740 -0.000 0.000 0.251 150 N C -0.690 174.758 175.510 -0.103 0.000 1.392 150 N CA -0.869 52.158 53.050 -0.038 0.000 0.864 150 N CB 0.882 39.326 38.487 -0.072 0.000 1.481 150 N HN -0.136 nan 8.380 nan 0.000 0.508 151 M N 0.026 119.579 119.600 -0.079 0.000 2.655 151 M HA 0.281 4.761 4.480 -0.000 0.000 0.311 151 M C -0.701 175.517 176.300 -0.136 0.000 1.229 151 M CA -0.197 55.075 55.300 -0.047 0.000 0.972 151 M CB -0.413 32.260 32.600 0.121 0.000 1.366 151 M HN 0.454 nan 8.290 nan 0.000 0.500 152 N N 0.711 119.241 118.700 -0.283 0.000 2.719 152 N HA 0.218 4.958 4.740 -0.000 0.000 0.243 152 N C -1.523 173.838 175.510 -0.249 0.000 1.104 152 N CA -0.207 52.745 53.050 -0.164 0.000 0.981 152 N CB 0.382 38.810 38.487 -0.099 0.000 1.290 152 N HN 0.203 nan 8.380 nan 0.000 0.513 153 Y N 0.328 120.645 120.300 0.028 0.000 2.342 153 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 153 Y C 1.503 177.413 175.900 0.017 0.000 1.067 153 Y CA -0.876 57.239 58.100 0.026 0.000 1.128 153 Y CB 1.551 40.022 38.460 0.018 0.000 1.200 153 Y HN 0.313 nan 8.280 nan 0.000 0.464 154 R N 2.050 122.653 120.500 0.172 0.000 2.080 154 R HA 0.031 4.371 4.340 -0.000 0.000 0.222 154 R C -0.352 176.005 176.300 0.095 0.000 1.107 154 R CA 1.028 57.189 56.100 0.103 0.000 0.980 154 R CB 0.193 30.536 30.300 0.072 0.000 0.879 154 R HN 0.859 nan 8.270 nan 0.000 0.439 155 N N 0.322 119.086 118.700 0.107 0.000 2.571 155 N HA 0.020 4.760 4.740 -0.000 0.000 0.286 155 N C 0.267 175.796 175.510 0.032 0.000 1.138 155 N CA -0.325 52.757 53.050 0.054 0.000 0.859 155 N CB 1.309 39.818 38.487 0.037 0.000 1.414 155 N HN 0.043 nan 8.380 nan 0.000 0.529 156 L N 4.335 125.521 121.223 -0.062 0.000 1.991 156 L HA -0.207 4.133 4.340 -0.000 0.000 0.221 156 L C 1.753 178.490 176.870 -0.222 0.000 1.079 156 L CA 2.076 56.743 54.840 -0.287 0.000 0.778 156 L CB -0.294 41.533 42.059 -0.387 0.000 0.893 156 L HN 0.744 nan 8.230 nan 0.000 0.437 157 M N -1.062 118.451 119.600 -0.146 0.000 2.200 157 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 157 M C 2.418 178.685 176.300 -0.056 0.000 1.066 157 M CA 1.612 56.841 55.300 -0.118 0.000 1.127 157 M CB -1.760 30.791 32.600 -0.081 0.000 1.379 157 M HN 0.465 nan 8.290 nan 0.000 0.420 158 A N 0.665 123.478 122.820 -0.012 0.000 1.902 158 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 158 A C 1.883 179.500 177.584 0.055 0.000 1.181 158 A CA 1.940 53.995 52.037 0.030 0.000 0.623 158 A CB -0.681 18.342 19.000 0.038 0.000 0.818 158 A HN 0.392 nan 8.150 nan 0.000 0.443 159 D N -0.350 120.095 120.400 0.075 0.000 2.144 159 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 159 D C 2.049 178.416 176.300 0.112 0.000 0.978 159 D CA 1.327 55.414 54.000 0.144 0.000 0.833 159 D CB -0.373 40.607 40.800 0.300 0.000 0.961 159 D HN 0.513 nan 8.370 nan 0.000 0.470 160 M N -0.069 119.497 119.600 -0.057 0.000 2.132 160 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 160 M C 2.267 178.516 176.300 -0.085 0.000 1.065 160 M CA 1.024 56.130 55.300 -0.323 0.000 1.122 160 M CB -0.114 32.145 32.600 -0.568 0.000 1.365 160 M HN -0.032 nan 8.290 nan 0.000 0.411 161 I N 0.283 120.839 120.570 -0.023 0.000 2.202 161 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 161 I C 2.802 179.007 176.117 0.145 0.000 1.091 161 I CA 1.092 62.415 61.300 0.038 0.000 1.368 161 I CB -0.584 37.455 38.000 0.065 0.000 1.058 161 I HN 0.250 nan 8.210 nan 0.000 0.410 162 A N 0.837 123.761 122.820 0.173 0.000 1.884 162 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 162 A C 1.974 179.680 177.584 0.203 0.000 1.197 162 A CA 2.553 54.712 52.037 0.205 0.000 0.637 162 A CB -0.837 18.251 19.000 0.147 0.000 0.827 162 A HN 0.382 nan 8.150 nan 0.000 0.450 163 D N -0.278 120.239 120.400 0.196 0.000 2.117 163 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 163 D C 1.981 178.392 176.300 0.185 0.000 0.987 163 D CA 1.019 55.151 54.000 0.220 0.000 0.829 163 D CB -0.385 40.639 40.800 0.373 0.000 0.961 163 D HN 0.464 nan 8.370 nan 0.000 0.460 164 L N -0.403 120.914 121.223 0.156 0.000 2.042 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 164 L C 2.422 179.283 176.870 -0.016 0.000 1.076 164 L CA 1.103 55.966 54.840 0.037 0.000 0.749 164 L CB -0.469 41.561 42.059 -0.049 0.000 0.893 164 L HN 0.101 nan 8.230 nan 0.000 0.432 165 Y N 0.369 120.711 120.300 0.070 0.000 2.165 165 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 165 Y C 2.493 178.421 175.900 0.046 0.000 1.155 165 Y CA 1.275 59.413 58.100 0.062 0.000 1.164 165 Y CB -0.073 38.429 38.460 0.069 0.000 0.978 165 Y HN 0.262 nan 8.280 nan 0.000 0.513 166 D N -0.764 119.764 120.400 0.213 0.000 2.123 166 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 166 D C 2.249 178.604 176.300 0.092 0.000 0.992 166 D CA 1.611 55.691 54.000 0.134 0.000 0.833 166 D CB -0.344 40.519 40.800 0.106 0.000 0.954 166 D HN 0.204 nan 8.370 nan 0.000 0.455 167 S N 0.129 115.870 115.700 0.067 0.000 2.368 167 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 167 S C 2.188 176.791 174.600 0.006 0.000 1.030 167 S CA 0.419 58.634 58.200 0.025 0.000 0.999 167 S CB -0.075 63.123 63.200 -0.004 0.000 0.844 167 S HN 0.262 nan 8.310 nan 0.000 0.459 168 I N 1.256 121.827 120.570 0.002 0.000 2.179 168 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 168 I C 2.476 178.629 176.117 0.061 0.000 1.088 168 I CA 1.217 62.508 61.300 -0.015 0.000 1.357 168 I CB -0.231 37.766 38.000 -0.006 0.000 1.051 168 I HN 0.178 nan 8.210 nan 0.000 0.409 169 K N 1.502 121.973 120.400 0.118 0.000 2.103 169 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 169 K C 1.855 178.490 176.600 0.057 0.000 1.048 169 K CA 1.580 57.924 56.287 0.095 0.000 0.930 169 K CB -0.255 32.301 32.500 0.094 0.000 0.716 169 K HN 0.264 nan 8.250 nan 0.000 0.444 170 I N 0.233 120.831 120.570 0.046 0.000 2.202 170 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 170 I C 2.322 178.454 176.117 0.025 0.000 1.091 170 I CA 1.148 62.467 61.300 0.032 0.000 1.368 170 I CB -0.424 37.593 38.000 0.028 0.000 1.058 170 I HN 0.257 nan 8.210 nan 0.000 0.410 171 A N 0.905 123.734 122.820 0.014 0.000 1.883 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 171 A C 2.324 179.918 177.584 0.018 0.000 1.186 171 A CA 1.799 53.840 52.037 0.005 0.000 0.624 171 A CB -0.466 18.517 19.000 -0.029 0.000 0.822 171 A HN 0.341 nan 8.150 nan 0.000 0.444 172 K N -0.771 119.646 120.400 0.029 0.000 2.103 172 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 172 K C 1.393 178.014 176.600 0.036 0.000 1.052 172 K CA 1.164 57.475 56.287 0.041 0.000 0.945 172 K CB -0.205 32.335 32.500 0.066 0.000 0.722 172 K HN 0.341 nan 8.250 nan 0.000 0.443 173 D N 0.946 121.366 120.400 0.034 0.000 2.178 173 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 173 D C 1.519 177.833 176.300 0.023 0.000 0.980 173 D CA 1.009 55.026 54.000 0.028 0.000 0.842 173 D CB -0.001 40.815 40.800 0.027 0.000 0.948 173 D HN 0.199 nan 8.370 nan 0.000 0.472 174 A N -0.814 122.021 122.820 0.024 0.000 2.251 174 A HA 0.442 4.762 4.320 -0.000 0.000 0.209 174 A C 1.690 179.289 177.584 0.024 0.000 1.187 174 A CA 1.080 53.132 52.037 0.024 0.000 0.823 174 A CB 0.052 19.068 19.000 0.028 0.000 0.846 174 A HN 0.254 nan 8.150 nan 0.000 0.486 175 G N -1.752 107.061 108.800 0.023 0.000 2.168 175 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.197 175 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.197 175 G C 0.111 175.023 174.900 0.019 0.000 0.997 175 G CA -0.087 45.024 45.100 0.018 0.000 0.658 175 G HN 0.658 nan 8.290 nan 0.000 0.513 176 V N 2.235 122.163 119.914 0.023 0.000 2.585 176 V HA 0.264 4.384 4.120 -0.000 0.000 0.296 176 V C 1.320 177.429 176.094 0.024 0.000 1.035 176 V CA 0.100 62.412 62.300 0.021 0.000 1.084 176 V CB 0.670 32.501 31.823 0.013 0.000 0.953 176 V HN 0.405 nan 8.190 nan 0.000 0.483 177 R N 3.392 123.904 120.500 0.020 0.000 2.490 177 R HA 0.175 4.515 4.340 -0.000 0.000 0.278 177 R C 0.750 177.074 176.300 0.041 0.000 1.069 177 R CA -0.741 55.371 56.100 0.020 0.000 1.080 177 R CB 0.620 30.916 30.300 -0.007 0.000 1.030 177 R HN 0.661 nan 8.270 nan 0.000 0.491 178 D N 2.185 122.631 120.400 0.078 0.000 2.149 178 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 178 D C 1.136 177.519 176.300 0.137 0.000 1.001 178 D CA 1.772 55.900 54.000 0.213 0.000 0.849 178 D CB 0.205 41.115 40.800 0.183 0.000 0.939 178 D HN 0.560 nan 8.370 nan 0.000 0.449 179 E N 0.126 120.262 120.200 -0.108 0.000 2.401 179 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 179 E C 0.856 177.464 176.600 0.012 0.000 1.023 179 E CA 0.441 56.656 56.400 -0.308 0.000 0.859 179 E CB -0.166 29.229 29.700 -0.509 0.000 0.780 179 E HN 0.337 nan 8.360 nan 0.000 0.523 180 N N -0.412 118.308 118.700 0.034 0.000 2.251 180 N HA 0.192 4.932 4.740 -0.000 0.000 0.217 180 N C -0.671 174.853 175.510 0.024 0.000 1.124 180 N CA -0.159 52.920 53.050 0.049 0.000 0.843 180 N CB 0.649 39.156 38.487 0.034 0.000 1.024 180 N HN 0.023 nan 8.380 nan 0.000 0.501 181 I N 1.531 122.122 120.570 0.035 0.000 2.354 181 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 181 I C -0.615 175.474 176.117 -0.046 0.000 0.989 181 I CA -0.576 60.664 61.300 -0.100 0.000 1.188 181 I CB 1.487 39.262 38.000 -0.375 0.000 1.342 181 I HN -0.143 nan 8.210 nan 0.000 0.457 182 I N 6.613 127.123 120.570 -0.100 0.000 2.530 182 I HA 0.396 4.566 4.170 -0.000 0.000 0.297 182 I C -0.812 175.236 176.117 -0.115 0.000 1.011 182 I CA -0.729 60.524 61.300 -0.078 0.000 1.107 182 I CB 1.943 39.841 38.000 -0.170 0.000 1.285 182 I HN 0.262 nan 8.210 nan 0.000 0.436 183 L N 4.469 125.662 121.223 -0.050 0.000 2.322 183 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 183 L C -0.606 176.244 176.870 -0.034 0.000 1.012 183 L CA -0.275 54.530 54.840 -0.058 0.000 0.815 183 L CB 1.433 43.479 42.059 -0.021 0.000 1.295 183 L HN 0.487 nan 8.230 nan 0.000 0.438 184 D N 1.729 122.103 120.400 -0.043 0.000 2.990 184 D HA 0.333 4.973 4.640 -0.000 0.000 0.227 184 D C -2.334 173.960 176.300 -0.009 0.000 1.249 184 D CA -1.480 52.502 54.000 -0.030 0.000 0.891 184 D CB 3.075 43.830 40.800 -0.075 0.000 1.647 184 D HN 0.199 nan 8.370 nan 0.000 0.530 185 P HA 0.096 nan 4.420 nan 0.000 0.234 185 P C 0.793 178.126 177.300 0.054 0.000 1.167 185 P CA 0.660 63.762 63.100 0.003 0.000 0.763 185 P CB 0.023 31.707 31.700 -0.026 0.000 0.835 186 G N 1.230 110.053 108.800 0.038 0.000 2.371 186 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.299 186 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.299 186 G C 0.110 175.130 174.900 0.200 0.000 1.014 186 G CA -0.486 44.655 45.100 0.069 0.000 1.097 186 G HN 0.233 nan 8.290 nan 0.000 0.512 187 I N 0.086 120.715 120.570 0.099 0.000 2.668 187 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 187 I C 1.681 177.798 176.117 -0.001 0.000 1.168 187 I CA 1.747 63.016 61.300 -0.052 0.000 1.424 187 I CB 0.090 37.996 38.000 -0.157 0.000 1.377 187 I HN 1.300 nan 8.210 nan 0.000 0.560 188 G N 5.677 114.397 108.800 -0.134 0.000 2.157 188 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 188 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 188 G C -0.179 174.479 174.900 -0.403 0.000 0.982 188 G CA -0.490 44.483 45.100 -0.211 0.000 0.650 188 G HN 0.427 nan 8.290 nan 0.000 0.527 189 F N -0.164 119.738 119.950 -0.080 0.000 2.529 189 F HA 0.650 5.177 4.527 -0.000 0.000 0.320 189 F C 0.906 176.683 175.800 -0.038 0.000 1.118 189 F CA -0.192 57.747 58.000 -0.101 0.000 0.915 189 F CB 2.169 41.046 39.000 -0.205 0.000 1.161 189 F HN 0.990 nan 8.300 nan 0.000 0.445 190 A N 2.482 125.391 122.820 0.148 0.000 2.704 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.299 190 A C -0.262 177.468 177.584 0.244 0.000 1.507 190 A CA 1.070 53.206 52.037 0.164 0.000 0.776 190 A CB -2.039 17.053 19.000 0.154 0.000 1.027 190 A HN 0.683 nan 8.150 nan 0.000 0.475 191 K N -0.224 120.255 120.400 0.132 0.000 2.525 191 K HA 0.500 4.820 4.320 -0.000 0.000 0.254 191 K C 0.289 176.898 176.600 0.014 0.000 0.934 191 K CA -0.100 56.239 56.287 0.087 0.000 0.802 191 K CB 1.850 34.343 32.500 -0.012 0.000 1.295 191 K HN 0.552 nan 8.250 nan 0.000 0.433 192 T N -0.902 113.658 114.554 0.011 0.000 2.813 192 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 192 T C -1.816 172.837 174.700 -0.078 0.000 1.036 192 T CA -1.283 60.799 62.100 -0.031 0.000 1.044 192 T CB 0.514 69.367 68.868 -0.025 0.000 0.993 192 T HN 0.185 nan 8.240 nan 0.000 0.535 193 P HA -0.048 nan 4.420 nan 0.000 0.216 193 P C 1.805 179.046 177.300 -0.098 0.000 1.153 193 P CA 2.063 65.088 63.100 -0.126 0.000 0.858 193 P CB -0.325 31.122 31.700 -0.421 0.000 0.789 194 E N 0.115 120.245 120.200 -0.117 0.000 2.107 194 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 194 E C 1.991 178.548 176.600 -0.071 0.000 0.982 194 E CA 1.242 57.602 56.400 -0.066 0.000 0.809 194 E CB -1.530 28.140 29.700 -0.051 0.000 0.756 194 E HN 0.419 nan 8.360 nan 0.000 0.459 195 Q N 0.065 119.809 119.800 -0.094 0.000 2.124 195 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 195 Q C 2.252 178.139 176.000 -0.188 0.000 0.977 195 Q CA 1.276 56.995 55.803 -0.141 0.000 0.850 195 Q CB -0.009 28.638 28.738 -0.152 0.000 0.901 195 Q HN 0.442 nan 8.270 nan 0.000 0.429 196 N N 0.383 118.951 118.700 -0.219 0.000 2.104 196 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 196 N C 1.572 176.892 175.510 -0.317 0.000 1.024 196 N CA 1.007 53.816 53.050 -0.403 0.000 0.853 196 N CB -0.140 37.912 38.487 -0.724 0.000 1.008 196 N HN 0.143 nan 8.380 nan 0.000 0.424 197 L N 1.673 122.828 121.223 -0.113 0.000 2.093 197 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 197 L C 2.331 179.188 176.870 -0.022 0.000 1.085 197 L CA 1.310 56.165 54.840 0.025 0.000 0.755 197 L CB -1.091 41.017 42.059 0.083 0.000 0.904 197 L HN 0.294 nan 8.230 nan 0.000 0.435 198 E N -0.644 119.517 120.200 -0.066 0.000 2.106 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 198 E C 2.156 178.701 176.600 -0.092 0.000 0.984 198 E CA 1.035 57.393 56.400 -0.071 0.000 0.806 198 E CB 0.123 29.769 29.700 -0.090 0.000 0.750 198 E HN 0.415 nan 8.360 nan 0.000 0.458 199 A N 1.185 123.923 122.820 -0.136 0.000 1.855 199 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 199 A C 2.182 179.714 177.584 -0.085 0.000 1.191 199 A CA 1.509 53.463 52.037 -0.138 0.000 0.613 199 A CB -0.452 18.437 19.000 -0.184 0.000 0.829 199 A HN 0.265 nan 8.150 nan 0.000 0.442 200 M N -0.546 119.008 119.600 -0.076 0.000 2.103 200 M HA -0.217 4.263 4.480 -0.000 0.000 0.255 200 M C 2.172 178.476 176.300 0.008 0.000 1.074 200 M CA 2.147 57.444 55.300 -0.005 0.000 1.090 200 M CB -1.294 31.344 32.600 0.063 0.000 1.325 200 M HN 0.585 nan 8.290 nan 0.000 0.403 201 R N 0.089 120.590 120.500 0.001 0.000 2.193 201 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 201 R C 0.636 176.932 176.300 -0.006 0.000 1.110 201 R CA 1.162 57.265 56.100 0.005 0.000 0.988 201 R CB 0.066 30.368 30.300 0.002 0.000 0.871 201 R HN 0.431 nan 8.270 nan 0.000 0.458 202 N N 0.068 118.756 118.700 -0.021 0.000 2.291 202 N HA 0.037 4.777 4.740 -0.000 0.000 0.244 202 N C 0.788 176.286 175.510 -0.020 0.000 1.216 202 N CA -0.052 52.984 53.050 -0.022 0.000 0.879 202 N CB 0.684 39.149 38.487 -0.037 0.000 1.167 202 N HN 0.206 nan 8.380 nan 0.000 0.515 203 L N 1.476 122.692 121.223 -0.011 0.000 2.079 203 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 203 L C 2.623 179.499 176.870 0.011 0.000 1.081 203 L CA 1.336 56.174 54.840 -0.004 0.000 0.752 203 L CB -0.070 41.997 42.059 0.013 0.000 0.896 203 L HN 0.243 nan 8.230 nan 0.000 0.433 204 E N 0.028 120.237 120.200 0.014 0.000 2.267 204 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 204 E C 1.683 178.295 176.600 0.019 0.000 0.998 204 E CA 1.270 57.683 56.400 0.021 0.000 0.830 204 E CB -0.456 29.253 29.700 0.015 0.000 0.751 204 E HN 0.617 nan 8.360 nan 0.000 0.491 205 Q N 0.399 120.205 119.800 0.010 0.000 2.197 205 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 205 Q C 2.466 178.480 176.000 0.023 0.000 0.984 205 Q CA 1.372 57.182 55.803 0.012 0.000 0.869 205 Q CB -0.186 28.552 28.738 -0.000 0.000 0.906 205 Q HN 0.387 nan 8.270 nan 0.000 0.426 206 L N 0.826 122.063 121.223 0.022 0.000 2.191 206 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 206 L C 1.630 178.541 176.870 0.068 0.000 1.103 206 L CA 0.713 55.572 54.840 0.033 0.000 0.769 206 L CB -0.683 41.396 42.059 0.033 0.000 0.908 206 L HN 0.320 nan 8.230 nan 0.000 0.438 207 N N 0.461 119.203 118.700 0.070 0.000 2.348 207 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 207 N C 1.884 177.432 175.510 0.063 0.000 1.019 207 N CA 1.574 54.673 53.050 0.083 0.000 0.880 207 N CB -0.497 38.021 38.487 0.051 0.000 0.965 207 N HN 0.420 nan 8.380 nan 0.000 0.437 208 V N -1.151 118.797 119.914 0.055 0.000 2.913 208 V HA -0.047 4.073 4.120 -0.000 0.000 0.260 208 V C 1.894 178.041 176.094 0.090 0.000 1.098 208 V CA 1.071 63.406 62.300 0.058 0.000 1.121 208 V CB -0.832 31.029 31.823 0.063 0.000 0.714 208 V HN 0.154 nan 8.190 nan 0.000 0.487 209 L N 1.266 122.550 121.223 0.102 0.000 2.362 209 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 209 L C 2.127 179.040 176.870 0.072 0.000 1.134 209 L CA 1.108 56.021 54.840 0.122 0.000 0.807 209 L CB -0.950 41.124 42.059 0.026 0.000 0.927 209 L HN 0.660 nan 8.230 nan 0.000 0.447 210 G N -1.219 107.605 108.800 0.040 0.000 2.141 210 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.242 210 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.242 210 G C -0.159 174.741 174.900 -0.000 0.000 0.982 210 G CA -0.254 44.813 45.100 -0.055 0.000 0.662 210 G HN 0.317 nan 8.290 nan 0.000 0.527 211 Y N -0.177 120.335 120.300 0.353 0.000 2.509 211 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 211 Y C -1.985 174.085 175.900 0.283 0.000 1.038 211 Y CA -2.625 55.667 58.100 0.321 0.000 1.089 211 Y CB 1.591 40.125 38.460 0.125 0.000 1.241 211 Y HN -0.056 nan 8.280 nan 0.000 0.468 212 P HA 0.047 nan 4.420 nan 0.000 0.267 212 P C -1.057 176.368 177.300 0.209 0.000 1.200 212 P CA 0.014 63.135 63.100 0.035 0.000 0.772 212 P CB 0.613 32.182 31.700 -0.217 0.000 0.855 213 V N 3.816 123.877 119.914 0.245 0.000 2.540 213 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 213 V C -0.061 176.196 176.094 0.273 0.000 1.035 213 V CA -0.676 61.742 62.300 0.197 0.000 0.873 213 V CB 1.708 33.629 31.823 0.164 0.000 0.992 213 V HN 0.406 nan 8.190 nan 0.000 0.428 214 L N 5.552 126.867 121.223 0.154 0.000 2.307 214 L HA 0.738 5.078 4.340 -0.000 0.000 0.284 214 L C -1.087 175.830 176.870 0.079 0.000 1.023 214 L CA -0.637 54.282 54.840 0.132 0.000 0.810 214 L CB 1.547 43.529 42.059 -0.128 0.000 1.231 214 L HN 0.643 nan 8.230 nan 0.000 0.423 215 L N 4.838 126.125 121.223 0.107 0.000 2.313 215 L HA 0.789 5.129 4.340 -0.000 0.000 0.283 215 L C -0.170 176.753 176.870 0.088 0.000 1.013 215 L CA 0.060 54.952 54.840 0.087 0.000 0.816 215 L CB 1.677 43.793 42.059 0.095 0.000 1.236 215 L HN 0.612 nan 8.230 nan 0.000 0.419 216 G N 1.651 110.504 108.800 0.089 0.000 2.938 216 G HA2 0.441 4.401 3.960 -0.000 0.000 0.308 216 G HA3 0.441 4.401 3.960 -0.000 0.000 0.308 216 G C 0.159 175.154 174.900 0.158 0.000 1.422 216 G CA 0.253 45.417 45.100 0.106 0.000 1.071 216 G HN 0.751 nan 8.290 nan 0.000 0.530 217 T N -1.937 112.729 114.554 0.188 0.000 3.043 217 T HA 0.270 4.620 4.350 -0.000 0.000 0.272 217 T C 1.115 175.963 174.700 0.246 0.000 0.990 217 T CA -0.102 62.176 62.100 0.295 0.000 0.897 217 T CB 0.488 69.575 68.868 0.365 0.000 1.111 217 T HN 0.385 nan 8.240 nan 0.000 0.529 218 S N 2.311 118.133 115.700 0.205 0.000 2.629 218 S HA 0.115 4.585 4.470 -0.000 0.000 0.302 218 S C 0.966 175.697 174.600 0.219 0.000 1.244 218 S CA -0.072 58.272 58.200 0.240 0.000 1.098 218 S CB -0.479 62.933 63.200 0.354 0.000 0.858 218 S HN 0.584 nan 8.310 nan 0.000 0.502 219 R N 1.145 121.691 120.500 0.076 0.000 3.946 219 R HA -0.169 4.171 4.340 -0.000 0.000 0.329 219 R C -0.007 176.283 176.300 -0.016 0.000 1.209 219 R CA 1.130 57.211 56.100 -0.032 0.000 0.909 219 R CB -1.720 28.488 30.300 -0.154 0.000 1.355 219 R HN 0.604 nan 8.270 nan 0.000 0.539 220 K N 0.414 120.843 120.400 0.050 0.000 2.149 220 K HA 0.066 4.386 4.320 -0.000 0.000 0.245 220 K C 1.480 178.115 176.600 0.057 0.000 1.024 220 K CA 0.620 56.970 56.287 0.105 0.000 0.899 220 K CB 0.612 33.276 32.500 0.274 0.000 1.038 220 K HN 0.116 nan 8.250 nan 0.000 0.496 221 S N 1.085 116.840 115.700 0.092 0.000 2.419 221 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 221 S C 1.866 176.547 174.600 0.136 0.000 1.016 221 S CA 1.243 59.488 58.200 0.075 0.000 0.974 221 S CB -0.517 62.717 63.200 0.055 0.000 0.786 221 S HN 0.627 nan 8.310 nan 0.000 0.492 222 F N 0.782 120.741 119.950 0.015 0.000 2.365 222 F HA 0.206 4.733 4.527 -0.000 0.000 0.300 222 F C 1.690 177.533 175.800 0.072 0.000 1.090 222 F CA 0.469 58.496 58.000 0.044 0.000 1.408 222 F CB -0.447 38.555 39.000 0.004 0.000 1.060 222 F HN 0.177 nan 8.300 nan 0.000 0.534 223 I N 1.428 121.601 120.570 -0.661 0.000 2.286 223 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 223 I C 2.912 178.905 176.117 -0.207 0.000 1.104 223 I CA 1.289 62.271 61.300 -0.530 0.000 1.397 223 I CB -1.165 36.528 38.000 -0.513 0.000 1.072 223 I HN 0.349 nan 8.210 nan 0.000 0.417 224 G N 0.057 108.784 108.800 -0.122 0.000 2.440 224 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 224 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 224 G C 1.669 176.543 174.900 -0.043 0.000 1.154 224 G CA 0.939 46.001 45.100 -0.064 0.000 0.767 224 G HN 0.425 nan 8.290 nan 0.000 0.552 225 H N 0.422 119.469 119.070 -0.037 0.000 2.353 225 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 225 H C 2.563 177.882 175.328 -0.014 0.000 1.090 225 H CA 1.675 57.720 56.048 -0.004 0.000 1.327 225 H CB -0.096 29.691 29.762 0.041 0.000 1.383 225 H HN 0.195 nan 8.280 nan 0.000 0.508 226 V N 1.150 121.069 119.914 0.009 0.000 2.323 226 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 226 V C 2.841 178.879 176.094 -0.094 0.000 1.041 226 V CA 1.529 63.820 62.300 -0.016 0.000 1.025 226 V CB -0.382 31.452 31.823 0.018 0.000 0.656 226 V HN 0.312 nan 8.190 nan 0.000 0.451 227 L N -0.514 120.651 121.223 -0.098 0.000 2.529 227 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 227 L C 0.788 177.604 176.870 -0.091 0.000 1.113 227 L CA 0.410 55.198 54.840 -0.087 0.000 0.861 227 L CB -0.288 41.720 42.059 -0.084 0.000 1.012 227 L HN 0.417 nan 8.230 nan 0.000 0.461 228 D N 1.286 121.618 120.400 -0.113 0.000 2.812 228 D HA -0.205 4.435 4.640 -0.000 0.000 0.237 228 D C -0.849 175.407 176.300 -0.072 0.000 1.162 228 D CA 0.733 54.673 54.000 -0.100 0.000 0.740 228 D CB -0.898 39.842 40.800 -0.100 0.000 1.000 228 D HN 0.141 nan 8.370 nan 0.000 0.416 229 L N 0.515 121.696 121.223 -0.069 0.000 2.409 229 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 229 L C -1.944 174.893 176.870 -0.056 0.000 0.992 229 L CA -1.904 52.901 54.840 -0.059 0.000 0.817 229 L CB 2.326 44.349 42.059 -0.061 0.000 1.350 229 L HN -0.085 nan 8.230 nan 0.000 0.411 230 P HA 0.044 nan 4.420 nan 0.000 0.276 230 P C 0.845 178.111 177.300 -0.056 0.000 1.261 230 P CA -0.319 62.753 63.100 -0.046 0.000 0.800 230 P CB 1.475 33.151 31.700 -0.040 0.000 1.066 231 V N 0.779 120.658 119.914 -0.059 0.000 2.439 231 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 231 V C 2.122 178.162 176.094 -0.091 0.000 1.074 231 V CA 2.609 64.862 62.300 -0.078 0.000 1.076 231 V CB -1.111 30.663 31.823 -0.082 0.000 0.664 231 V HN 0.739 nan 8.190 nan 0.000 0.461 232 E N -1.085 119.070 120.200 -0.074 0.000 2.489 232 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 232 E C 0.842 177.408 176.600 -0.058 0.000 1.057 232 E CA 0.321 56.679 56.400 -0.070 0.000 0.866 232 E CB 0.063 29.728 29.700 -0.058 0.000 0.916 232 E HN 0.588 nan 8.360 nan 0.000 0.500 233 E N 1.116 121.282 120.200 -0.057 0.000 2.736 233 E HA 0.231 4.581 4.350 -0.000 0.000 0.208 233 E C 0.178 176.743 176.600 -0.057 0.000 0.996 233 E CA -0.118 56.252 56.400 -0.050 0.000 1.104 233 E CB 0.513 30.185 29.700 -0.046 0.000 1.111 233 E HN 0.227 nan 8.360 nan 0.000 0.455 234 R N 0.025 120.487 120.500 -0.064 0.000 2.577 234 R HA 0.235 4.574 4.340 -0.000 0.000 0.344 234 R C 1.684 177.950 176.300 -0.057 0.000 1.037 234 R CA -0.106 55.950 56.100 -0.073 0.000 1.102 234 R CB 0.389 30.636 30.300 -0.090 0.000 1.313 234 R HN 0.037 nan 8.270 nan 0.000 0.561 235 L N 1.151 122.350 121.223 -0.040 0.000 2.046 235 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 235 L C 1.474 178.332 176.870 -0.020 0.000 1.077 235 L CA 1.905 56.732 54.840 -0.020 0.000 0.747 235 L CB 0.204 42.254 42.059 -0.014 0.000 0.896 235 L HN 0.053 nan 8.230 nan 0.000 0.432 236 E N -0.589 119.594 120.200 -0.028 0.000 2.107 236 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 236 E C 2.104 178.682 176.600 -0.037 0.000 0.982 236 E CA 1.033 57.418 56.400 -0.026 0.000 0.809 236 E CB -0.666 29.018 29.700 -0.026 0.000 0.756 236 E HN 0.549 nan 8.360 nan 0.000 0.459 237 G N 0.054 108.818 108.800 -0.060 0.000 2.418 237 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 237 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 237 G C 1.667 176.514 174.900 -0.088 0.000 1.158 237 G CA 1.388 46.432 45.100 -0.094 0.000 0.771 237 G HN 0.235 nan 8.290 nan 0.000 0.545 238 T N 0.845 115.364 114.554 -0.059 0.000 2.777 238 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 238 T C 2.507 177.216 174.700 0.014 0.000 1.040 238 T CA 1.418 63.508 62.100 -0.016 0.000 1.141 238 T CB -0.520 68.361 68.868 0.020 0.000 0.868 238 T HN 0.350 nan 8.240 nan 0.000 0.444 239 G N 1.058 109.862 108.800 0.007 0.000 2.422 239 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 239 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 239 G C 1.817 176.729 174.900 0.019 0.000 1.146 239 G CA 0.915 46.025 45.100 0.017 0.000 0.769 239 G HN 0.570 nan 8.290 nan 0.000 0.547 240 A N 0.873 123.697 122.820 0.007 0.000 1.902 240 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 240 A C 2.672 180.279 177.584 0.038 0.000 1.181 240 A CA 2.819 54.864 52.037 0.015 0.000 0.623 240 A CB -1.112 17.889 19.000 0.001 0.000 0.818 240 A HN 0.555 nan 8.150 nan 0.000 0.443 241 T N -2.869 111.714 114.554 0.049 0.000 2.821 241 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 241 T C 1.705 176.460 174.700 0.093 0.000 1.046 241 T CA 1.411 63.573 62.100 0.104 0.000 1.139 241 T CB -0.776 68.197 68.868 0.174 0.000 0.871 241 T HN 0.050 nan 8.240 nan 0.000 0.454 242 V N 1.131 121.090 119.914 0.075 0.000 2.295 242 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 242 V C 3.179 179.307 176.094 0.056 0.000 1.049 242 V CA 1.737 64.079 62.300 0.069 0.000 1.024 242 V CB -0.957 30.901 31.823 0.059 0.000 0.648 242 V HN 0.684 nan 8.190 nan 0.000 0.447 243 C N -0.664 118.663 119.300 0.045 0.000 2.432 243 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 243 C C 2.632 177.645 174.990 0.039 0.000 1.249 243 C CA 1.186 60.226 59.018 0.036 0.000 1.725 243 C CB -1.046 26.710 27.740 0.028 0.000 2.028 243 C HN 0.605 nan 8.230 nan 0.000 0.477 244 L N 1.793 123.043 121.223 0.046 0.000 2.093 244 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 244 L C 2.418 179.318 176.870 0.049 0.000 1.085 244 L CA 2.314 57.182 54.840 0.046 0.000 0.755 244 L CB -1.294 40.796 42.059 0.053 0.000 0.904 244 L HN 0.333 nan 8.230 nan 0.000 0.435 245 G N -0.263 108.574 108.800 0.061 0.000 2.442 245 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 245 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 245 G C 1.615 176.549 174.900 0.056 0.000 1.141 245 G CA 1.281 46.419 45.100 0.063 0.000 0.763 245 G HN 0.483 nan 8.290 nan 0.000 0.554 246 I N -0.031 120.568 120.570 0.049 0.000 2.286 246 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 246 I C 2.648 178.785 176.117 0.032 0.000 1.104 246 I CA 0.852 62.176 61.300 0.039 0.000 1.397 246 I CB -0.132 37.888 38.000 0.032 0.000 1.072 246 I HN 0.108 nan 8.210 nan 0.000 0.417 247 E N 1.746 121.964 120.200 0.029 0.000 2.204 247 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 247 E C 1.502 178.115 176.600 0.023 0.000 0.990 247 E CA 1.158 57.571 56.400 0.022 0.000 0.821 247 E CB 0.096 29.808 29.700 0.019 0.000 0.750 247 E HN 0.431 nan 8.360 nan 0.000 0.477 248 K N -0.946 119.473 120.400 0.030 0.000 2.476 248 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 248 K C 0.730 177.355 176.600 0.041 0.000 1.025 248 K CA 0.455 56.761 56.287 0.031 0.000 1.138 248 K CB 0.414 32.934 32.500 0.032 0.000 0.860 248 K HN 0.215 nan 8.250 nan 0.000 0.515 249 G N 0.830 109.658 108.800 0.046 0.000 2.131 249 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 249 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 249 G C 0.190 175.150 174.900 0.099 0.000 0.990 249 G CA -0.506 44.633 45.100 0.064 0.000 0.671 249 G HN 0.322 nan 8.290 nan 0.000 0.521 250 C N 0.381 119.732 119.300 0.085 0.000 2.662 250 C HA 0.436 4.896 4.460 -0.000 0.000 0.420 250 C C 1.799 176.825 174.990 0.060 0.000 1.314 250 C CA 0.364 59.443 59.018 0.102 0.000 1.963 250 C CB 0.906 28.706 27.740 0.100 0.000 2.686 250 C HN 0.610 nan 8.230 nan 0.000 0.609 251 E N 0.383 120.603 120.200 0.034 0.000 2.340 251 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 251 E C -0.478 175.831 176.600 -0.484 0.000 0.996 251 E CA 0.837 57.087 56.400 -0.250 0.000 0.869 251 E CB 0.155 29.594 29.700 -0.435 0.000 0.835 251 E HN 0.640 nan 8.360 nan 0.000 0.493 252 F N -0.717 119.229 119.950 -0.006 0.000 2.588 252 F HA 0.482 5.009 4.527 -0.000 0.000 0.310 252 F C -0.506 175.304 175.800 0.016 0.000 1.082 252 F CA -1.794 56.205 58.000 -0.001 0.000 0.929 252 F CB 1.498 40.488 39.000 -0.017 0.000 1.254 252 F HN -0.316 nan 8.300 nan 0.000 0.455 253 V N -0.080 119.966 119.914 0.221 0.000 2.656 253 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 253 V C -0.887 175.271 176.094 0.106 0.000 1.051 253 V CA -0.985 61.399 62.300 0.141 0.000 0.893 253 V CB 1.906 33.791 31.823 0.103 0.000 0.999 253 V HN 0.914 nan 8.190 nan 0.000 0.426 254 R N 3.575 124.114 120.500 0.065 0.000 2.246 254 R HA 0.800 5.140 4.340 -0.000 0.000 0.332 254 R C -1.053 175.238 176.300 -0.014 0.000 0.974 254 R CA -0.289 55.816 56.100 0.009 0.000 0.837 254 R CB 1.575 31.868 30.300 -0.013 0.000 1.145 254 R HN 1.199 nan 8.270 nan 0.000 0.467 255 V N 1.116 120.999 119.914 -0.051 0.000 3.049 255 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 255 V C -0.303 175.733 176.094 -0.098 0.000 1.148 255 V CA -0.787 61.496 62.300 -0.029 0.000 0.990 255 V CB 2.010 33.856 31.823 0.037 0.000 1.039 255 V HN 0.861 nan 8.190 nan 0.000 0.430 256 H N -0.020 119.076 119.070 0.043 0.000 2.431 256 H HA 0.273 4.829 4.556 -0.000 0.000 0.295 256 H C 0.307 175.668 175.328 0.055 0.000 1.038 256 H CA 1.321 57.404 56.048 0.058 0.000 1.360 256 H CB 0.316 30.110 29.762 0.054 0.000 1.433 256 H HN 0.715 nan 8.280 nan 0.000 0.536 257 D N 1.669 122.170 120.400 0.168 0.000 2.631 257 D HA 0.046 4.686 4.640 -0.000 0.000 0.227 257 D C 0.849 177.182 176.300 0.055 0.000 1.146 257 D CA 0.045 54.104 54.000 0.098 0.000 1.009 257 D CB 1.398 42.242 40.800 0.073 0.000 1.057 257 D HN 0.116 nan 8.370 nan 0.000 0.509 258 V N 1.925 121.863 119.914 0.039 0.000 2.261 258 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 258 V C 2.614 178.703 176.094 -0.009 0.000 1.047 258 V CA 1.690 63.987 62.300 -0.004 0.000 1.015 258 V CB -0.360 31.437 31.823 -0.043 0.000 0.642 258 V HN 0.409 nan 8.190 nan 0.000 0.446 259 K N 0.340 120.738 120.400 -0.002 0.000 2.034 259 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 259 K C 2.049 178.649 176.600 0.000 0.000 1.051 259 K CA 2.442 58.725 56.287 -0.006 0.000 0.931 259 K CB -0.213 32.288 32.500 0.002 0.000 0.715 259 K HN 0.479 nan 8.250 nan 0.000 0.446 260 E N -0.024 120.182 120.200 0.010 0.000 2.051 260 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 260 E C 2.038 178.646 176.600 0.013 0.000 0.991 260 E CA 1.563 57.969 56.400 0.011 0.000 0.799 260 E CB -0.043 29.665 29.700 0.015 0.000 0.748 260 E HN 0.319 nan 8.360 nan 0.000 0.449 261 M N -0.004 119.607 119.600 0.018 0.000 2.254 261 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 261 M C 2.304 178.616 176.300 0.019 0.000 1.066 261 M CA 0.975 56.289 55.300 0.024 0.000 1.123 261 M CB -0.860 31.760 32.600 0.033 0.000 1.388 261 M HN 0.030 nan 8.290 nan 0.000 0.425 262 S N 0.393 116.097 115.700 0.006 0.000 2.370 262 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 262 S C 2.067 176.674 174.600 0.011 0.000 1.033 262 S CA 1.287 59.487 58.200 0.001 0.000 1.011 262 S CB -0.008 63.175 63.200 -0.029 0.000 0.852 262 S HN 0.433 nan 8.310 nan 0.000 0.457 263 R N 0.076 120.580 120.500 0.007 0.000 2.075 263 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 263 R C 2.514 178.822 176.300 0.013 0.000 1.126 263 R CA 1.400 57.505 56.100 0.009 0.000 0.963 263 R CB -0.282 30.022 30.300 0.006 0.000 0.858 263 R HN 0.448 nan 8.270 nan 0.000 0.435 264 M N -0.123 119.486 119.600 0.015 0.000 2.132 264 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 264 M C 2.512 178.824 176.300 0.020 0.000 1.065 264 M CA 1.595 56.905 55.300 0.017 0.000 1.122 264 M CB -0.342 32.269 32.600 0.019 0.000 1.365 264 M HN 0.211 nan 8.290 nan 0.000 0.411 265 A N 0.513 123.349 122.820 0.025 0.000 1.972 265 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 265 A C 2.145 179.744 177.584 0.024 0.000 1.169 265 A CA 1.890 53.945 52.037 0.029 0.000 0.635 265 A CB -0.596 18.429 19.000 0.041 0.000 0.810 265 A HN 0.506 nan 8.150 nan 0.000 0.446 266 K N -1.591 118.824 120.400 0.024 0.000 2.418 266 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 266 K C 1.697 178.304 176.600 0.013 0.000 1.035 266 K CA 1.049 57.349 56.287 0.021 0.000 1.003 266 K CB -0.090 32.424 32.500 0.024 0.000 0.793 266 K HN 0.361 nan 8.250 nan 0.000 0.494 267 M N 0.122 119.729 119.600 0.012 0.000 2.466 267 M HA 0.093 4.573 4.480 -0.000 0.000 0.265 267 M C 1.571 177.876 176.300 0.008 0.000 1.122 267 M CA 1.002 56.307 55.300 0.009 0.000 1.157 267 M CB 0.169 32.774 32.600 0.008 0.000 1.352 267 M HN 0.068 nan 8.290 nan 0.000 0.464 268 M N 0.447 120.054 119.600 0.011 0.000 2.067 268 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 268 M C 1.546 177.851 176.300 0.007 0.000 1.069 268 M CA 1.673 56.980 55.300 0.011 0.000 1.117 268 M CB -1.552 31.058 32.600 0.015 0.000 1.334 268 M HN 0.209 nan 8.290 nan 0.000 0.407 269 D N 0.655 121.059 120.400 0.006 0.000 2.133 269 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 269 D C 1.953 178.252 176.300 -0.002 0.000 0.997 269 D CA 1.860 55.860 54.000 -0.000 0.000 0.840 269 D CB -0.253 40.546 40.800 -0.003 0.000 0.947 269 D HN 0.374 nan 8.370 nan 0.000 0.452 270 A N 0.144 122.964 122.820 0.000 0.000 1.930 270 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 270 A C 2.270 179.853 177.584 -0.001 0.000 1.175 270 A CA 1.150 53.187 52.037 -0.001 0.000 0.627 270 A CB -0.434 18.567 19.000 0.001 0.000 0.815 270 A HN 0.146 nan 8.150 nan 0.000 0.443 271 M N -0.308 119.293 119.600 0.001 0.000 2.156 271 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 271 M C 2.137 178.437 176.300 -0.001 0.000 1.067 271 M CA 1.718 57.018 55.300 0.000 0.000 1.131 271 M CB -0.408 32.194 32.600 0.003 0.000 1.368 271 M HN 0.677 nan 8.290 nan 0.000 0.416 272 I N -2.509 118.061 120.570 -0.001 0.000 3.251 272 I HA 0.224 4.394 4.170 -0.000 0.000 0.277 272 I C 0.993 177.106 176.117 -0.007 0.000 1.268 272 I CA 0.881 62.179 61.300 -0.003 0.000 1.449 272 I CB -0.456 37.544 38.000 -0.000 0.000 1.083 272 I HN 0.480 nan 8.210 nan 0.000 0.464 273 G N 2.204 110.999 108.800 -0.007 0.000 2.142 273 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 273 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 273 G C 0.227 175.119 174.900 -0.013 0.000 1.015 273 G CA 0.307 45.400 45.100 -0.011 0.000 0.716 273 G HN 0.582 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.393 120.400 -0.012 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 274 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543