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 2d1y_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLFAGKGVLV TGGARGIGRA IAQAFAREGA LVALCDLRPE GKEVAEAIGG DATA SEQUENCE AFFQVDLEDE RERVRFVEEA AYALGRVDVL VNNAAIAAPG SALTVRLPEW DATA SEQUENCE RRVLEVNLTA PMHLSALAAR EMRKVGGGAI VNVASVQGLF AEQENAAYNA DATA SEQUENCE SKGGLVNLTR SLALDLAPLR IRVNAVAPGA IATEAVLEAI AXXXXXXXXR DATA SEQUENCE RDWEDLHALR RLGKPEEVAE AVLFLASEKA SFITGAILPV DGGMTASF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.911 174.900 0.018 0.000 0.946 2 G CA 0.000 45.133 45.100 0.054 0.000 0.502 3 L N 1.713 122.932 121.223 -0.007 0.000 2.265 3 L HA 0.345 4.685 4.340 -0.000 0.000 0.215 3 L C 1.067 177.671 176.870 -0.444 0.000 1.117 3 L CA 1.767 56.476 54.840 -0.217 0.000 0.782 3 L CB -0.284 41.623 42.059 -0.252 0.000 0.914 3 L HN 0.500 nan 8.230 nan 0.000 0.441 4 F N -0.457 119.552 119.950 0.099 0.000 2.814 4 F HA 0.488 5.015 4.527 0.000 0.000 0.326 4 F C 0.958 176.811 175.800 0.089 0.000 1.159 4 F CA -0.454 57.621 58.000 0.125 0.000 1.234 4 F CB -0.584 38.567 39.000 0.252 0.000 1.016 4 F HN -0.070 nan 8.300 nan 0.000 0.510 5 A N 0.361 123.275 122.820 0.156 0.000 2.545 5 A HA 0.387 4.707 4.320 -0.000 0.000 0.253 5 A C 1.598 179.237 177.584 0.092 0.000 1.074 5 A CA 1.063 53.167 52.037 0.111 0.000 0.760 5 A CB -0.722 18.314 19.000 0.060 0.000 1.005 5 A HN 1.167 nan 8.150 nan 0.000 0.506 6 G N 1.921 110.773 108.800 0.086 0.000 2.184 6 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 6 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 6 G C 0.327 175.262 174.900 0.059 0.000 0.975 6 G CA 0.692 45.827 45.100 0.058 0.000 0.642 6 G HN 0.748 nan 8.290 nan 0.000 0.536 7 K N 0.880 121.340 120.400 0.099 0.000 2.144 7 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 7 K C 0.730 177.348 176.600 0.031 0.000 1.005 7 K CA 0.165 56.504 56.287 0.088 0.000 0.932 7 K CB 1.216 33.829 32.500 0.188 0.000 1.021 7 K HN 0.372 nan 8.250 nan 0.000 0.462 8 G N 0.755 109.545 108.800 -0.016 0.000 2.333 8 G HA2 0.439 4.399 3.960 -0.000 0.000 0.290 8 G HA3 0.439 4.399 3.960 -0.000 0.000 0.290 8 G C -0.720 174.097 174.900 -0.139 0.000 1.150 8 G CA -0.428 44.633 45.100 -0.064 0.000 0.895 8 G HN 0.226 nan 8.290 nan 0.000 0.444 9 V N 3.746 123.542 119.914 -0.197 0.000 2.487 9 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 9 V C -0.557 175.401 176.094 -0.227 0.000 1.028 9 V CA -0.829 61.254 62.300 -0.361 0.000 0.860 9 V CB 1.543 32.909 31.823 -0.763 0.000 0.991 9 V HN 0.540 nan 8.190 nan 0.000 0.427 10 L N 5.624 126.736 121.223 -0.186 0.000 2.282 10 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 10 L C -0.226 176.652 176.870 0.013 0.000 1.033 10 L CA -0.016 54.809 54.840 -0.027 0.000 0.807 10 L CB 1.815 43.846 42.059 -0.047 0.000 1.209 10 L HN 0.447 nan 8.230 nan 0.000 0.423 11 V N 1.671 121.656 119.914 0.118 0.000 2.443 11 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 11 V C 0.104 176.259 176.094 0.101 0.000 1.021 11 V CA -0.797 61.557 62.300 0.091 0.000 0.848 11 V CB 1.898 33.775 31.823 0.090 0.000 0.998 11 V HN 0.842 nan 8.190 nan 0.000 0.424 12 T N 0.580 115.166 114.554 0.053 0.000 2.909 12 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 12 T C 0.975 175.677 174.700 0.004 0.000 1.002 12 T CA 0.313 62.395 62.100 -0.029 0.000 1.074 12 T CB 1.446 70.287 68.868 -0.045 0.000 0.984 12 T HN 2.014 nan 8.240 nan 0.000 0.495 13 G N 1.102 109.896 108.800 -0.011 0.000 2.295 13 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.287 13 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.287 13 G C 0.739 175.669 174.900 0.050 0.000 1.055 13 G CA -0.004 45.111 45.100 0.025 0.000 0.922 13 G HN 1.475 nan 8.290 nan 0.000 0.503 14 G N -0.938 107.906 108.800 0.074 0.000 3.141 14 G HA2 0.485 4.444 3.960 -0.000 0.000 0.218 14 G HA3 0.485 4.444 3.960 -0.000 0.000 0.218 14 G C 1.516 176.445 174.900 0.048 0.000 1.170 14 G CA 1.359 46.506 45.100 0.078 0.000 0.769 14 G HN 1.351 nan 8.290 nan 0.000 0.546 15 A N 0.719 123.559 122.820 0.033 0.000 2.015 15 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 15 A C 1.597 179.161 177.584 -0.033 0.000 1.163 15 A CA 1.277 53.293 52.037 -0.036 0.000 0.646 15 A CB -0.071 18.909 19.000 -0.034 0.000 0.806 15 A HN 0.578 nan 8.150 nan 0.000 0.448 16 R N -4.873 115.625 120.500 -0.004 0.000 2.829 16 R HA 0.532 4.872 4.340 -0.000 0.000 0.267 16 R C 0.740 177.048 176.300 0.013 0.000 1.051 16 R CA -0.362 55.736 56.100 -0.003 0.000 0.927 16 R CB -0.375 29.920 30.300 -0.008 0.000 1.292 16 R HN 1.081 nan 8.270 nan 0.000 0.445 17 G N 0.856 109.663 108.800 0.012 0.000 2.614 17 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.303 17 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.303 17 G C 0.832 175.750 174.900 0.029 0.000 1.270 17 G CA 0.621 45.733 45.100 0.021 0.000 0.988 17 G HN 0.630 nan 8.290 nan 0.000 0.551 18 I N 1.624 122.218 120.570 0.040 0.000 2.226 18 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 18 I C 3.115 179.263 176.117 0.052 0.000 1.100 18 I CA 1.861 63.188 61.300 0.046 0.000 1.374 18 I CB -0.812 37.222 38.000 0.057 0.000 1.057 18 I HN 0.641 nan 8.210 nan 0.000 0.413 19 G N 0.727 109.560 108.800 0.055 0.000 2.440 19 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 19 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 19 G C 1.772 176.711 174.900 0.066 0.000 1.154 19 G CA 0.848 45.987 45.100 0.065 0.000 0.767 19 G HN 0.312 nan 8.290 nan 0.000 0.552 20 R N 0.598 121.125 120.500 0.046 0.000 2.081 20 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 20 R C 2.810 179.135 176.300 0.041 0.000 1.131 20 R CA 1.543 57.665 56.100 0.037 0.000 0.960 20 R CB -0.432 29.876 30.300 0.013 0.000 0.856 20 R HN 0.267 nan 8.270 nan 0.000 0.436 21 A N 1.027 123.868 122.820 0.034 0.000 1.933 21 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 21 A C 2.152 179.754 177.584 0.030 0.000 1.175 21 A CA 1.361 53.413 52.037 0.025 0.000 0.628 21 A CB -0.446 18.564 19.000 0.017 0.000 0.814 21 A HN 0.388 nan 8.150 nan 0.000 0.444 22 I N -0.407 120.198 120.570 0.057 0.000 2.252 22 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 22 I C 2.974 179.199 176.117 0.181 0.000 1.102 22 I CA 0.980 62.334 61.300 0.088 0.000 1.385 22 I CB -0.327 37.760 38.000 0.146 0.000 1.064 22 I HN 0.359 nan 8.210 nan 0.000 0.414 23 A N 0.321 123.240 122.820 0.166 0.000 1.902 23 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 23 A C 2.248 179.919 177.584 0.145 0.000 1.181 23 A CA 1.597 53.741 52.037 0.178 0.000 0.623 23 A CB -0.635 18.439 19.000 0.123 0.000 0.818 23 A HN 0.472 nan 8.150 nan 0.000 0.443 24 Q N -0.606 119.245 119.800 0.086 0.000 2.084 24 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 24 Q C 2.428 178.457 176.000 0.047 0.000 0.978 24 Q CA 1.354 57.191 55.803 0.058 0.000 0.844 24 Q CB -0.410 28.346 28.738 0.031 0.000 0.898 24 Q HN 0.685 nan 8.270 nan 0.000 0.426 25 A N 0.490 123.314 122.820 0.008 0.000 1.877 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 25 A C 1.780 179.317 177.584 -0.079 0.000 1.186 25 A CA 1.214 53.207 52.037 -0.072 0.000 0.620 25 A CB -0.737 18.155 19.000 -0.181 0.000 0.822 25 A HN 0.289 nan 8.150 nan 0.000 0.443 26 F N 0.171 120.108 119.950 -0.022 0.000 2.134 26 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 26 F C 2.803 178.616 175.800 0.022 0.000 1.097 26 F CA 0.924 58.891 58.000 -0.056 0.000 1.264 26 F CB -0.603 38.307 39.000 -0.150 0.000 1.001 26 F HN 0.258 nan 8.300 nan 0.000 0.479 27 A N -0.081 122.863 122.820 0.207 0.000 1.902 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 27 A C 2.345 179.997 177.584 0.113 0.000 1.181 27 A CA 1.760 53.881 52.037 0.139 0.000 0.623 27 A CB -0.836 18.225 19.000 0.102 0.000 0.818 27 A HN 0.332 nan 8.150 nan 0.000 0.443 28 R N -0.279 120.275 120.500 0.090 0.000 2.127 28 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 28 R C 0.672 177.025 176.300 0.090 0.000 1.134 28 R CA 1.521 57.662 56.100 0.069 0.000 0.975 28 R CB -0.112 30.214 30.300 0.044 0.000 0.865 28 R HN 0.375 nan 8.270 nan 0.000 0.447 29 E N -0.550 119.730 120.200 0.134 0.000 2.403 29 E HA 0.065 4.415 4.350 -0.000 0.000 0.187 29 E C 0.761 177.478 176.600 0.196 0.000 1.073 29 E CA 0.652 57.160 56.400 0.181 0.000 0.888 29 E CB 0.578 30.460 29.700 0.303 0.000 1.035 29 E HN 0.622 nan 8.360 nan 0.000 0.471 30 G N 0.931 109.823 108.800 0.153 0.000 2.159 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 30 G C 0.568 175.558 174.900 0.150 0.000 0.977 30 G CA 0.253 45.431 45.100 0.130 0.000 0.652 30 G HN 0.536 nan 8.290 nan 0.000 0.531 31 A N -0.406 122.537 122.820 0.204 0.000 2.351 31 A HA 0.718 5.038 4.320 -0.000 0.000 0.257 31 A C 0.250 177.893 177.584 0.098 0.000 1.087 31 A CA -0.110 52.032 52.037 0.175 0.000 0.798 31 A CB 0.465 19.590 19.000 0.209 0.000 1.033 31 A HN 0.838 nan 8.150 nan 0.000 0.488 32 L N 2.327 123.583 121.223 0.055 0.000 2.268 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 32 L C -0.145 176.736 176.870 0.019 0.000 1.064 32 L CA 0.410 55.272 54.840 0.037 0.000 0.824 32 L CB 0.804 42.875 42.059 0.021 0.000 1.202 32 L HN 0.383 nan 8.230 nan 0.000 0.433 33 V N 2.806 122.747 119.914 0.045 0.000 2.439 33 V HA 0.773 4.893 4.120 -0.000 0.000 0.282 33 V C 0.354 176.516 176.094 0.114 0.000 1.039 33 V CA -0.674 61.654 62.300 0.047 0.000 0.913 33 V CB 1.476 33.344 31.823 0.075 0.000 0.983 33 V HN 0.787 nan 8.190 nan 0.000 0.460 34 A N 6.468 129.377 122.820 0.148 0.000 2.310 34 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 34 A C -0.778 177.034 177.584 0.381 0.000 1.231 34 A CA -0.484 51.749 52.037 0.326 0.000 0.799 34 A CB 0.743 19.922 19.000 0.299 0.000 1.162 34 A HN 0.985 nan 8.150 nan 0.000 0.486 35 L N 1.178 122.648 121.223 0.411 0.000 2.342 35 L HA 0.981 5.321 4.340 -0.000 0.000 0.271 35 L C -0.160 176.919 176.870 0.349 0.000 1.008 35 L CA -0.697 54.347 54.840 0.340 0.000 0.818 35 L CB 1.448 43.661 42.059 0.257 0.000 1.296 35 L HN 0.760 nan 8.230 nan 0.000 0.427 36 C N -0.292 119.046 119.300 0.064 0.000 2.779 36 C HA 0.941 5.401 4.460 -0.000 0.000 0.314 36 C C -0.909 174.081 174.990 0.000 0.000 1.231 36 C CA -0.267 58.648 59.018 -0.172 0.000 1.652 36 C CB 1.651 28.829 27.740 -0.936 0.000 2.198 36 C HN 1.068 nan 8.230 nan 0.000 0.483 37 D N -0.172 120.269 120.400 0.070 0.000 2.728 37 D HA 0.190 4.830 4.640 -0.000 0.000 0.249 37 D C -0.388 175.988 176.300 0.128 0.000 1.225 37 D CA -0.467 53.614 54.000 0.134 0.000 0.748 37 D CB 1.910 42.858 40.800 0.245 0.000 1.326 37 D HN 0.545 nan 8.370 nan 0.000 0.426 38 L N 1.640 122.911 121.223 0.080 0.000 2.270 38 L HA 0.269 4.609 4.340 -0.000 0.000 0.210 38 L C 0.807 177.743 176.870 0.111 0.000 1.104 38 L CA 1.228 56.109 54.840 0.068 0.000 0.804 38 L CB -0.154 41.924 42.059 0.033 0.000 0.937 38 L HN 0.261 nan 8.230 nan 0.000 0.450 39 R N 1.169 121.738 120.500 0.114 0.000 2.438 39 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 39 R C -1.400 174.963 176.300 0.104 0.000 1.077 39 R CA -1.078 55.070 56.100 0.079 0.000 1.034 39 R CB 0.119 30.436 30.300 0.028 0.000 0.993 39 R HN 0.062 nan 8.270 nan 0.000 0.459 40 P HA -0.194 nan 4.420 nan 0.000 0.220 40 P C 0.275 177.462 177.300 -0.188 0.000 1.148 40 P CA 1.208 64.324 63.100 0.027 0.000 0.803 40 P CB 0.266 31.987 31.700 0.034 0.000 0.782 41 E N 0.213 120.306 120.200 -0.177 0.000 2.463 41 E HA -0.087 4.263 4.350 -0.000 0.000 0.201 41 E C 2.097 178.453 176.600 -0.407 0.000 1.045 41 E CA 1.157 57.421 56.400 -0.227 0.000 0.872 41 E CB -1.576 28.046 29.700 -0.131 0.000 0.797 41 E HN 0.272 nan 8.360 nan 0.000 0.538 42 G N 1.979 110.361 108.800 -0.698 0.000 2.470 42 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 42 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 42 G C 1.582 175.676 174.900 -1.343 0.000 1.121 42 G CA 0.771 45.259 45.100 -1.021 0.000 0.766 42 G HN 0.335 nan 8.290 nan 0.000 0.553 43 K N 0.216 119.780 120.400 -1.394 0.000 2.057 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 43 K C 2.335 178.765 176.600 -0.285 0.000 1.049 43 K CA 1.471 57.387 56.287 -0.618 0.000 0.931 43 K CB -0.039 32.315 32.500 -0.242 0.000 0.714 43 K HN 0.163 nan 8.250 nan 0.000 0.440 44 E N 0.204 120.252 120.200 -0.254 0.000 2.150 44 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 44 E C 1.855 178.384 176.600 -0.118 0.000 0.985 44 E CA 0.818 57.133 56.400 -0.142 0.000 0.814 44 E CB -0.039 29.591 29.700 -0.116 0.000 0.752 44 E HN 0.081 nan 8.360 nan 0.000 0.466 45 V N 0.884 120.705 119.914 -0.155 0.000 2.295 45 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 45 V C 2.222 178.288 176.094 -0.048 0.000 1.049 45 V CA 1.851 64.097 62.300 -0.091 0.000 1.024 45 V CB -0.884 30.883 31.823 -0.093 0.000 0.648 45 V HN 0.349 nan 8.190 nan 0.000 0.447 46 A N -0.292 122.495 122.820 -0.054 0.000 1.902 46 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 46 A C 2.161 179.748 177.584 0.005 0.000 1.181 46 A CA 1.984 54.031 52.037 0.016 0.000 0.623 46 A CB -0.512 18.534 19.000 0.076 0.000 0.818 46 A HN 0.643 nan 8.150 nan 0.000 0.443 47 E N -0.262 119.926 120.200 -0.020 0.000 2.077 47 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 47 E C 2.299 178.894 176.600 -0.008 0.000 0.989 47 E CA 0.986 57.378 56.400 -0.013 0.000 0.800 47 E CB -0.312 29.373 29.700 -0.025 0.000 0.746 47 E HN 0.626 nan 8.360 nan 0.000 0.452 48 A N 1.687 124.499 122.820 -0.015 0.000 1.933 48 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 48 A C 2.234 179.822 177.584 0.006 0.000 1.175 48 A CA 1.303 53.336 52.037 -0.007 0.000 0.628 48 A CB -0.694 18.298 19.000 -0.014 0.000 0.814 48 A HN 0.414 nan 8.150 nan 0.000 0.444 49 I N -4.945 115.634 120.570 0.015 0.000 3.860 49 I HA 0.454 4.624 4.170 -0.000 0.000 0.319 49 I C 1.190 177.328 176.117 0.036 0.000 1.279 49 I CA 0.635 61.953 61.300 0.030 0.000 1.220 49 I CB -0.062 37.964 38.000 0.044 0.000 1.027 49 I HN 0.359 nan 8.210 nan 0.000 0.428 50 G N 1.355 110.172 108.800 0.028 0.000 2.149 50 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.235 50 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.235 50 G C 0.342 175.265 174.900 0.038 0.000 1.018 50 G CA -0.067 45.050 45.100 0.028 0.000 0.728 50 G HN 0.847 nan 8.290 nan 0.000 0.508 51 G N -0.942 107.886 108.800 0.047 0.000 2.795 51 G HA2 0.926 4.886 3.960 -0.000 0.000 0.267 51 G HA3 0.926 4.886 3.960 -0.000 0.000 0.267 51 G C -0.017 174.918 174.900 0.058 0.000 1.362 51 G CA 0.021 45.159 45.100 0.064 0.000 1.048 51 G HN 1.568 nan 8.290 nan 0.000 0.547 52 A N -1.028 121.843 122.820 0.083 0.000 2.342 52 A HA 0.692 5.012 4.320 -0.000 0.000 0.323 52 A C -1.574 176.031 177.584 0.035 0.000 1.125 52 A CA -0.530 51.509 52.037 0.004 0.000 0.785 52 A CB 1.305 20.310 19.000 0.009 0.000 1.221 52 A HN 0.813 nan 8.150 nan 0.000 0.463 53 F N 1.888 121.658 119.950 -0.300 0.000 2.469 53 F HA 0.802 5.329 4.527 -0.000 0.000 0.332 53 F C -1.688 173.832 175.800 -0.468 0.000 1.103 53 F CA -1.705 56.168 58.000 -0.212 0.000 0.979 53 F CB 1.270 40.201 39.000 -0.114 0.000 1.137 53 F HN 0.403 nan 8.300 nan 0.000 0.463 54 F N 4.223 123.673 119.950 -0.833 0.000 2.539 54 F HA 0.318 4.845 4.527 -0.000 0.000 0.328 54 F C -0.257 174.877 175.800 -1.109 0.000 1.148 54 F CA -0.715 56.864 58.000 -0.700 0.000 0.940 54 F CB 1.805 40.748 39.000 -0.094 0.000 1.194 54 F HN 0.437 nan 8.300 nan 0.000 0.438 55 Q N 3.500 122.801 119.800 -0.830 0.000 2.323 55 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 55 Q C -1.435 174.456 176.000 -0.182 0.000 1.022 55 Q CA -0.120 55.419 55.803 -0.440 0.000 0.919 55 Q CB 0.758 29.415 28.738 -0.136 0.000 1.220 55 Q HN 0.576 nan 8.270 nan 0.000 0.427 56 V N 3.267 123.082 119.914 -0.164 0.000 2.841 56 V HA 0.241 4.361 4.120 -0.000 0.000 0.310 56 V C -0.965 175.076 176.094 -0.089 0.000 1.090 56 V CA -0.967 61.256 62.300 -0.128 0.000 0.930 56 V CB 2.146 33.823 31.823 -0.244 0.000 1.014 56 V HN 0.733 nan 8.190 nan 0.000 0.425 57 D N 2.955 123.325 120.400 -0.049 0.000 2.467 57 D HA 0.347 4.987 4.640 -0.000 0.000 0.220 57 D C 0.851 177.134 176.300 -0.029 0.000 1.103 57 D CA -0.231 53.752 54.000 -0.028 0.000 0.886 57 D CB 1.152 41.948 40.800 -0.006 0.000 1.025 57 D HN 0.452 nan 8.370 nan 0.000 0.514 58 L N 2.603 123.800 121.223 -0.044 0.000 2.549 58 L HA -0.036 4.304 4.340 -0.000 0.000 0.230 58 L C 2.052 178.925 176.870 0.003 0.000 1.162 58 L CA 0.590 55.412 54.840 -0.030 0.000 0.834 58 L CB -0.138 41.892 42.059 -0.048 0.000 0.947 58 L HN 0.516 nan 8.230 nan 0.000 0.452 59 E N 0.108 120.310 120.200 0.004 0.000 2.216 59 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 59 E C 0.576 177.188 176.600 0.021 0.000 0.988 59 E CA 0.199 56.606 56.400 0.011 0.000 0.834 59 E CB 0.332 30.037 29.700 0.008 0.000 0.772 59 E HN 0.271 nan 8.360 nan 0.000 0.479 60 D N 0.976 121.390 120.400 0.023 0.000 2.316 60 D HA -0.047 4.593 4.640 -0.000 0.000 0.245 60 D C 0.929 177.266 176.300 0.061 0.000 1.171 60 D CA -0.006 54.014 54.000 0.032 0.000 0.856 60 D CB 1.116 41.930 40.800 0.023 0.000 1.090 60 D HN 0.272 nan 8.370 nan 0.000 0.476 61 E N 3.870 124.114 120.200 0.073 0.000 2.160 61 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 61 E C 1.250 177.945 176.600 0.158 0.000 0.991 61 E CA 0.748 57.237 56.400 0.149 0.000 0.810 61 E CB 0.025 29.758 29.700 0.056 0.000 0.742 61 E HN 0.406 nan 8.360 nan 0.000 0.466 62 R N 0.794 121.343 120.500 0.082 0.000 2.092 62 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 62 R C 2.237 178.564 176.300 0.045 0.000 1.119 62 R CA 1.550 57.685 56.100 0.059 0.000 0.970 62 R CB -0.136 30.185 30.300 0.034 0.000 0.864 62 R HN 0.356 nan 8.270 nan 0.000 0.440 63 E N 0.263 120.488 120.200 0.042 0.000 2.208 63 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 63 E C 2.021 178.649 176.600 0.046 0.000 0.988 63 E CA 0.587 57.006 56.400 0.032 0.000 0.828 63 E CB 0.093 29.803 29.700 0.016 0.000 0.763 63 E HN 0.293 nan 8.360 nan 0.000 0.478 64 R N 0.396 120.925 120.500 0.048 0.000 2.075 64 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 64 R C 2.429 178.701 176.300 -0.046 0.000 1.126 64 R CA 0.906 57.022 56.100 0.026 0.000 0.963 64 R CB -0.265 30.037 30.300 0.003 0.000 0.858 64 R HN 0.034 nan 8.270 nan 0.000 0.435 65 V N 1.042 120.921 119.914 -0.059 0.000 2.358 65 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 65 V C 2.469 178.514 176.094 -0.081 0.000 1.047 65 V CA 1.749 63.993 62.300 -0.093 0.000 1.035 65 V CB -0.534 31.280 31.823 -0.015 0.000 0.658 65 V HN 0.295 nan 8.190 nan 0.000 0.452 66 R N -0.710 119.769 120.500 -0.035 0.000 2.081 66 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 66 R C 2.261 178.512 176.300 -0.082 0.000 1.131 66 R CA 1.920 57.993 56.100 -0.044 0.000 0.960 66 R CB -0.394 29.903 30.300 -0.004 0.000 0.856 66 R HN 0.477 nan 8.270 nan 0.000 0.436 67 F N 0.748 120.573 119.950 -0.207 0.000 2.075 67 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 67 F C 1.831 177.397 175.800 -0.390 0.000 1.113 67 F CA 1.550 59.352 58.000 -0.329 0.000 1.218 67 F CB -0.680 38.172 39.000 -0.245 0.000 0.984 67 F HN -0.189 nan 8.300 nan 0.000 0.472 68 V N 0.884 120.432 119.914 -0.610 0.000 2.343 68 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 68 V C 2.323 178.132 176.094 -0.475 0.000 1.051 68 V CA 2.245 64.143 62.300 -0.669 0.000 1.036 68 V CB -0.826 30.769 31.823 -0.380 0.000 0.654 68 V HN 0.372 nan 8.190 nan 0.000 0.451 69 E N 0.121 120.132 120.200 -0.316 0.000 2.031 69 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 69 E C 2.248 178.728 176.600 -0.201 0.000 0.994 69 E CA 1.559 57.834 56.400 -0.208 0.000 0.800 69 E CB -0.181 29.433 29.700 -0.144 0.000 0.752 69 E HN 0.699 nan 8.360 nan 0.000 0.447 70 E N 0.663 120.702 120.200 -0.268 0.000 2.106 70 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 70 E C 2.094 178.515 176.600 -0.298 0.000 0.984 70 E CA 0.766 57.051 56.400 -0.192 0.000 0.806 70 E CB -0.081 29.535 29.700 -0.141 0.000 0.750 70 E HN 0.198 nan 8.360 nan 0.000 0.458 71 A N 1.765 124.126 122.820 -0.764 0.000 1.898 71 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 71 A C 2.441 179.866 177.584 -0.265 0.000 1.181 71 A CA 1.524 53.159 52.037 -0.670 0.000 0.620 71 A CB -0.586 17.780 19.000 -1.058 0.000 0.819 71 A HN 0.274 nan 8.150 nan 0.000 0.442 72 A N -1.488 121.168 122.820 -0.274 0.000 1.908 72 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 72 A C 2.148 179.707 177.584 -0.042 0.000 1.181 72 A CA 1.759 53.708 52.037 -0.147 0.000 0.627 72 A CB -0.813 18.102 19.000 -0.142 0.000 0.818 72 A HN 0.720 nan 8.150 nan 0.000 0.445 73 Y N 0.516 120.750 120.300 -0.110 0.000 2.200 73 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 73 Y C 2.648 178.545 175.900 -0.004 0.000 1.137 73 Y CA 1.164 59.235 58.100 -0.048 0.000 1.163 73 Y CB -0.535 37.904 38.460 -0.036 0.000 0.988 73 Y HN 0.303 nan 8.280 nan 0.000 0.518 74 A N 0.059 122.907 122.820 0.046 0.000 1.898 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 74 A C 2.238 179.798 177.584 -0.040 0.000 1.181 74 A CA 1.793 53.849 52.037 0.032 0.000 0.620 74 A CB -0.994 18.173 19.000 0.279 0.000 0.819 74 A HN 0.523 nan 8.150 nan 0.000 0.442 75 L N -2.045 119.161 121.223 -0.027 0.000 2.179 75 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 75 L C 2.079 178.906 176.870 -0.073 0.000 1.096 75 L CA 0.842 55.659 54.840 -0.038 0.000 0.779 75 L CB -0.475 41.562 42.059 -0.037 0.000 0.922 75 L HN 0.603 nan 8.230 nan 0.000 0.443 76 G N 0.938 109.676 108.800 -0.104 0.000 2.217 76 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 76 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 76 G C 0.374 175.233 174.900 -0.069 0.000 0.990 76 G CA 0.303 45.340 45.100 -0.104 0.000 0.627 76 G HN 0.526 nan 8.290 nan 0.000 0.522 77 R N -2.013 118.449 120.500 -0.064 0.000 2.709 77 R HA 0.641 4.981 4.340 -0.000 0.000 0.270 77 R C -1.867 174.392 176.300 -0.069 0.000 1.038 77 R CA -0.872 55.195 56.100 -0.055 0.000 0.872 77 R CB 1.226 31.503 30.300 -0.037 0.000 1.259 77 R HN 0.485 nan 8.270 nan 0.000 0.473 78 V N 1.643 121.514 119.914 -0.072 0.000 2.443 78 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 78 V C -0.551 175.503 176.094 -0.067 0.000 1.021 78 V CA -0.444 61.802 62.300 -0.091 0.000 0.848 78 V CB 1.632 33.384 31.823 -0.118 0.000 0.998 78 V HN 0.927 nan 8.190 nan 0.000 0.424 79 D N 2.505 122.867 120.400 -0.064 0.000 2.470 79 D HA 0.200 4.840 4.640 -0.000 0.000 0.238 79 D C 0.022 176.296 176.300 -0.044 0.000 1.054 79 D CA 0.836 54.818 54.000 -0.029 0.000 0.896 79 D CB 2.067 42.880 40.800 0.021 0.000 1.118 79 D HN 0.348 nan 8.370 nan 0.000 0.497 80 V N 1.711 121.554 119.914 -0.119 0.000 2.841 80 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 80 V C -1.215 174.766 176.094 -0.188 0.000 1.090 80 V CA -0.928 61.275 62.300 -0.162 0.000 0.930 80 V CB 3.019 34.652 31.823 -0.315 0.000 1.014 80 V HN -0.021 nan 8.190 nan 0.000 0.425 81 L N 5.083 126.232 121.223 -0.123 0.000 2.381 81 L HA 0.832 5.172 4.340 -0.000 0.000 0.274 81 L C -1.073 175.766 176.870 -0.051 0.000 0.988 81 L CA -0.187 54.602 54.840 -0.086 0.000 0.824 81 L CB 2.061 44.090 42.059 -0.051 0.000 1.263 81 L HN 0.423 nan 8.230 nan 0.000 0.410 82 V N 4.998 124.894 119.914 -0.029 0.000 2.350 82 V HA 0.466 4.586 4.120 -0.000 0.000 0.285 82 V C -0.299 175.816 176.094 0.036 0.000 1.014 82 V CA -0.676 61.637 62.300 0.021 0.000 0.831 82 V CB 1.332 33.191 31.823 0.061 0.000 1.000 82 V HN 0.736 nan 8.190 nan 0.000 0.433 83 N N 3.932 122.651 118.700 0.032 0.000 2.555 83 N HA 0.121 4.861 4.740 -0.000 0.000 0.244 83 N C 0.705 176.233 175.510 0.031 0.000 1.114 83 N CA 0.108 53.175 53.050 0.028 0.000 0.963 83 N CB 0.912 39.409 38.487 0.016 0.000 1.276 83 N HN 0.790 nan 8.380 nan 0.000 0.510 84 N N 1.288 120.010 118.700 0.037 0.000 2.407 84 N HA 0.062 4.802 4.740 -0.000 0.000 0.182 84 N C 0.217 175.752 175.510 0.041 0.000 1.079 84 N CA -0.197 52.880 53.050 0.046 0.000 0.882 84 N CB 0.342 38.865 38.487 0.059 0.000 1.106 84 N HN 0.379 nan 8.380 nan 0.000 0.461 85 A N 0.363 123.198 122.820 0.026 0.000 2.540 85 A HA 0.551 4.871 4.320 -0.000 0.000 0.239 85 A C 0.040 177.643 177.584 0.032 0.000 1.061 85 A CA 0.467 52.517 52.037 0.022 0.000 0.758 85 A CB -0.189 18.807 19.000 -0.006 0.000 0.991 85 A HN 0.509 nan 8.150 nan 0.000 0.502 86 A N 1.593 124.445 122.820 0.053 0.000 2.597 86 A HA 0.692 5.012 4.320 -0.000 0.000 0.292 86 A C -0.573 177.069 177.584 0.097 0.000 1.057 86 A CA -0.004 52.081 52.037 0.079 0.000 0.674 86 A CB 0.591 19.667 19.000 0.127 0.000 1.278 86 A HN 1.878 nan 8.150 nan 0.000 0.416 87 I N -2.561 118.076 120.570 0.112 0.000 3.264 87 I HA 1.005 5.175 4.170 -0.000 0.000 0.315 87 I C -0.208 176.000 176.117 0.151 0.000 1.154 87 I CA -1.205 60.151 61.300 0.094 0.000 0.962 87 I CB 2.086 40.117 38.000 0.051 0.000 1.265 87 I HN 1.257 nan 8.210 nan 0.000 0.463 88 A N 1.591 124.461 122.820 0.083 0.000 2.566 88 A HA 0.959 5.279 4.320 -0.000 0.000 0.292 88 A C -1.188 176.430 177.584 0.057 0.000 1.112 88 A CA -0.465 51.623 52.037 0.084 0.000 0.707 88 A CB 1.814 20.758 19.000 -0.092 0.000 1.302 88 A HN 1.394 nan 8.150 nan 0.000 0.409 89 A N 1.744 124.611 122.820 0.078 0.000 2.605 89 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 89 A C -2.913 174.725 177.584 0.090 0.000 1.216 89 A CA -1.381 50.705 52.037 0.082 0.000 0.742 89 A CB 0.129 19.194 19.000 0.109 0.000 1.170 89 A HN 0.493 nan 8.150 nan 0.000 0.443 90 P HA 0.408 nan 4.420 nan 0.000 0.265 90 P C 0.547 177.894 177.300 0.077 0.000 1.187 90 P CA 1.361 64.499 63.100 0.062 0.000 0.766 90 P CB 0.744 32.471 31.700 0.045 0.000 0.820 91 G N 0.754 109.603 108.800 0.080 0.000 2.402 91 G HA2 0.254 4.214 3.960 -0.000 0.000 0.666 91 G HA3 0.254 4.214 3.960 -0.000 0.000 0.666 91 G C -0.361 174.595 174.900 0.094 0.000 1.402 91 G CA -0.297 44.850 45.100 0.079 0.000 0.920 91 G HN 0.629 nan 8.290 nan 0.000 0.651 92 S N 0.326 116.068 115.700 0.070 0.000 2.661 92 S HA 0.728 5.198 4.470 -0.000 0.000 0.265 92 S C 1.998 176.629 174.600 0.052 0.000 1.225 92 S CA 0.645 58.885 58.200 0.066 0.000 0.986 92 S CB 1.476 64.701 63.200 0.041 0.000 1.008 92 S HN 2.319 nan 8.310 nan 0.000 0.565 93 A N -0.009 122.823 122.820 0.021 0.000 2.070 93 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 93 A C 2.077 179.628 177.584 -0.056 0.000 1.159 93 A CA 1.073 53.078 52.037 -0.054 0.000 0.656 93 A CB -1.101 17.841 19.000 -0.096 0.000 0.800 93 A HN 0.774 nan 8.150 nan 0.000 0.453 94 L N -0.600 120.609 121.223 -0.023 0.000 2.217 94 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 94 L C 2.588 179.452 176.870 -0.010 0.000 1.107 94 L CA 1.710 56.538 54.840 -0.020 0.000 0.783 94 L CB -0.379 41.675 42.059 -0.008 0.000 0.919 94 L HN 0.659 nan 8.230 nan 0.000 0.442 95 T N -5.213 109.346 114.554 0.007 0.000 2.959 95 T HA 0.139 4.489 4.350 -0.000 0.000 0.254 95 T C 0.583 175.302 174.700 0.031 0.000 1.003 95 T CA -0.166 61.944 62.100 0.018 0.000 0.950 95 T CB 0.001 68.884 68.868 0.026 0.000 1.090 95 T HN -0.050 nan 8.240 nan 0.000 0.503 96 V N 2.822 122.763 119.914 0.046 0.000 2.740 96 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 96 V C 0.026 176.157 176.094 0.061 0.000 1.054 96 V CA -0.629 61.721 62.300 0.084 0.000 1.106 96 V CB 0.261 32.181 31.823 0.163 0.000 0.957 96 V HN 0.426 nan 8.190 nan 0.000 0.486 97 R N 5.211 125.760 120.500 0.082 0.000 2.390 97 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 97 R C 1.137 177.499 176.300 0.103 0.000 1.070 97 R CA -0.469 55.670 56.100 0.066 0.000 1.014 97 R CB 0.793 31.131 30.300 0.062 0.000 1.007 97 R HN 0.761 nan 8.270 nan 0.000 0.466 98 L N 3.977 125.236 121.223 0.059 0.000 2.013 98 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 98 L C -0.747 176.226 176.870 0.172 0.000 1.073 98 L CA 1.747 56.638 54.840 0.085 0.000 0.753 98 L CB -0.961 41.108 42.059 0.017 0.000 0.890 98 L HN 0.523 nan 8.230 nan 0.000 0.432 99 P HA -0.185 nan 4.420 nan 0.000 0.216 99 P C 1.283 178.656 177.300 0.121 0.000 1.150 99 P CA 1.134 64.297 63.100 0.106 0.000 0.837 99 P CB 0.139 31.880 31.700 0.068 0.000 0.786 100 E N -1.058 119.221 120.200 0.131 0.000 2.107 100 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 100 E C 1.726 178.422 176.600 0.159 0.000 0.982 100 E CA 0.917 57.390 56.400 0.121 0.000 0.809 100 E CB -1.091 28.677 29.700 0.112 0.000 0.756 100 E HN 0.254 nan 8.360 nan 0.000 0.459 101 W N 1.679 122.995 121.300 0.026 0.000 2.355 101 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 101 W C 1.575 178.108 176.519 0.024 0.000 1.206 101 W CA 1.676 59.038 57.345 0.028 0.000 1.284 101 W CB -0.432 29.041 29.460 0.023 0.000 1.145 101 W HN 0.043 nan 8.180 nan 0.000 0.502 102 R N 0.052 120.688 120.500 0.228 0.000 2.096 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 102 R C 2.513 178.798 176.300 -0.025 0.000 1.127 102 R CA 1.734 57.886 56.100 0.086 0.000 0.968 102 R CB -0.605 29.790 30.300 0.157 0.000 0.861 102 R HN 0.179 nan 8.270 nan 0.000 0.440 103 R N 0.699 121.202 120.500 0.005 0.000 2.092 103 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 103 R C 2.029 178.298 176.300 -0.050 0.000 1.119 103 R CA 1.014 57.108 56.100 -0.010 0.000 0.970 103 R CB -0.007 30.303 30.300 0.018 0.000 0.864 103 R HN 0.026 nan 8.270 nan 0.000 0.440 104 V N 1.264 121.126 119.914 -0.088 0.000 2.358 104 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 104 V C 2.314 178.295 176.094 -0.189 0.000 1.047 104 V CA 1.531 63.761 62.300 -0.117 0.000 1.035 104 V CB -0.343 31.401 31.823 -0.133 0.000 0.658 104 V HN 0.353 nan 8.190 nan 0.000 0.452 105 L N -0.202 120.844 121.223 -0.294 0.000 2.083 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 105 L C 2.632 179.417 176.870 -0.141 0.000 1.083 105 L CA 1.803 56.478 54.840 -0.275 0.000 0.752 105 L CB -0.502 41.363 42.059 -0.324 0.000 0.899 105 L HN 0.388 nan 8.230 nan 0.000 0.433 106 E N 0.180 120.323 120.200 -0.096 0.000 2.051 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 106 E C 2.049 178.628 176.600 -0.036 0.000 0.991 106 E CA 1.458 57.828 56.400 -0.049 0.000 0.799 106 E CB -0.059 29.625 29.700 -0.026 0.000 0.748 106 E HN 0.188 nan 8.360 nan 0.000 0.449 107 V N 1.095 120.987 119.914 -0.037 0.000 2.407 107 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 107 V C 1.614 177.690 176.094 -0.029 0.000 1.041 107 V CA 1.842 64.129 62.300 -0.022 0.000 1.040 107 V CB -0.562 31.254 31.823 -0.011 0.000 0.671 107 V HN 0.261 nan 8.190 nan 0.000 0.455 108 N N -0.649 118.017 118.700 -0.056 0.000 2.376 108 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 108 N C 1.282 176.743 175.510 -0.083 0.000 1.024 108 N CA 0.723 53.730 53.050 -0.072 0.000 0.893 108 N CB 0.369 38.788 38.487 -0.113 0.000 0.980 108 N HN 0.393 nan 8.380 nan 0.000 0.439 109 L N -1.005 120.168 121.223 -0.084 0.000 2.641 109 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 109 L C 1.672 178.517 176.870 -0.041 0.000 1.049 109 L CA 1.091 55.887 54.840 -0.074 0.000 0.866 109 L CB -0.621 41.377 42.059 -0.102 0.000 1.264 109 L HN -0.119 nan 8.230 nan 0.000 0.483 110 T N 0.374 114.905 114.554 -0.038 0.000 2.777 110 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 110 T C 1.841 176.559 174.700 0.031 0.000 1.040 110 T CA 1.308 63.400 62.100 -0.013 0.000 1.141 110 T CB -0.393 68.460 68.868 -0.026 0.000 0.868 110 T HN 0.420 nan 8.240 nan 0.000 0.444 111 A N 2.129 124.967 122.820 0.030 0.000 1.877 111 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 111 A C 0.119 177.738 177.584 0.058 0.000 1.186 111 A CA 1.251 53.326 52.037 0.063 0.000 0.620 111 A CB -1.563 17.455 19.000 0.030 0.000 0.822 111 A HN 0.360 nan 8.150 nan 0.000 0.443 112 P HA -0.174 nan 4.420 nan 0.000 0.217 112 P C 1.860 179.178 177.300 0.029 0.000 1.150 112 P CA 1.212 64.323 63.100 0.019 0.000 0.832 112 P CB -0.173 31.526 31.700 -0.002 0.000 0.787 113 M N -1.108 118.514 119.600 0.036 0.000 2.067 113 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 113 M C 2.090 178.446 176.300 0.094 0.000 1.069 113 M CA 2.032 57.357 55.300 0.042 0.000 1.117 113 M CB -1.487 31.128 32.600 0.025 0.000 1.334 113 M HN 0.088 nan 8.290 nan 0.000 0.407 114 H N -0.115 118.949 119.070 -0.011 0.000 2.321 114 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 114 H C 2.166 177.492 175.328 -0.004 0.000 1.087 114 H CA 1.694 57.738 56.048 -0.008 0.000 1.319 114 H CB 0.059 29.818 29.762 -0.005 0.000 1.379 114 H HN 0.392 nan 8.280 nan 0.000 0.501 115 L N -0.018 121.200 121.223 -0.008 0.000 2.083 115 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 115 L C 2.793 179.633 176.870 -0.049 0.000 1.083 115 L CA 1.010 55.806 54.840 -0.073 0.000 0.752 115 L CB -0.285 41.776 42.059 0.002 0.000 0.899 115 L HN 0.224 nan 8.230 nan 0.000 0.433 116 S N -0.148 115.546 115.700 -0.010 0.000 2.368 116 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 116 S C 2.203 176.792 174.600 -0.019 0.000 1.030 116 S CA 1.228 59.420 58.200 -0.014 0.000 0.999 116 S CB -0.281 62.919 63.200 -0.001 0.000 0.844 116 S HN 0.511 nan 8.310 nan 0.000 0.459 117 A N 1.457 124.277 122.820 0.001 0.000 1.873 117 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 117 A C 2.123 179.691 177.584 -0.026 0.000 1.186 117 A CA 1.119 53.160 52.037 0.007 0.000 0.616 117 A CB -0.742 18.292 19.000 0.057 0.000 0.823 117 A HN 0.442 nan 8.150 nan 0.000 0.442 118 L N -0.748 120.435 121.223 -0.068 0.000 2.017 118 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 118 L C 3.085 179.890 176.870 -0.109 0.000 1.073 118 L CA 1.182 55.953 54.840 -0.114 0.000 0.745 118 L CB -0.565 41.366 42.059 -0.214 0.000 0.894 118 L HN 0.434 nan 8.230 nan 0.000 0.432 119 A N -0.089 122.668 122.820 -0.106 0.000 1.930 119 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 119 A C 2.534 180.073 177.584 -0.075 0.000 1.175 119 A CA 1.502 53.476 52.037 -0.105 0.000 0.627 119 A CB -0.639 18.305 19.000 -0.094 0.000 0.815 119 A HN 0.393 nan 8.150 nan 0.000 0.443 120 A N 0.078 122.866 122.820 -0.054 0.000 1.940 120 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 120 A C 2.211 179.772 177.584 -0.038 0.000 1.176 120 A CA 1.501 53.515 52.037 -0.038 0.000 0.631 120 A CB -0.469 18.516 19.000 -0.025 0.000 0.814 120 A HN 0.560 nan 8.150 nan 0.000 0.446 121 R N -0.584 119.891 120.500 -0.042 0.000 2.148 121 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 121 R C 1.737 178.010 176.300 -0.044 0.000 1.103 121 R CA 1.196 57.273 56.100 -0.038 0.000 0.983 121 R CB -0.152 30.126 30.300 -0.038 0.000 0.874 121 R HN 0.504 nan 8.270 nan 0.000 0.451 122 E N 0.585 120.749 120.200 -0.060 0.000 2.112 122 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 122 E C 1.971 178.541 176.600 -0.051 0.000 0.979 122 E CA 0.956 57.318 56.400 -0.064 0.000 0.814 122 E CB -0.065 29.580 29.700 -0.092 0.000 0.762 122 E HN 0.347 nan 8.360 nan 0.000 0.460 123 M N 0.380 119.951 119.600 -0.049 0.000 2.279 123 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 123 M C 2.359 178.644 176.300 -0.025 0.000 1.062 123 M CA 1.011 56.289 55.300 -0.036 0.000 1.099 123 M CB -0.252 32.328 32.600 -0.034 0.000 1.394 123 M HN -0.034 nan 8.290 nan 0.000 0.426 124 R N 1.358 121.843 120.500 -0.025 0.000 2.105 124 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 124 R C 1.794 178.084 176.300 -0.016 0.000 1.135 124 R CA 1.624 57.714 56.100 -0.018 0.000 0.967 124 R CB -0.079 30.211 30.300 -0.018 0.000 0.861 124 R HN 0.335 nan 8.270 nan 0.000 0.442 125 K N 0.024 120.412 120.400 -0.020 0.000 2.211 125 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 125 K C 1.559 178.150 176.600 -0.015 0.000 1.047 125 K CA 1.560 57.837 56.287 -0.018 0.000 0.935 125 K CB 0.129 32.616 32.500 -0.022 0.000 0.728 125 K HN 0.254 nan 8.250 nan 0.000 0.452 126 V N -3.465 116.439 119.914 -0.015 0.000 3.271 126 V HA 0.425 4.545 4.120 -0.000 0.000 0.327 126 V C 0.773 176.863 176.094 -0.006 0.000 1.389 126 V CA 0.082 62.376 62.300 -0.010 0.000 1.156 126 V CB -0.091 31.725 31.823 -0.011 0.000 1.103 126 V HN 0.359 nan 8.190 nan 0.000 0.453 127 G N -1.059 107.737 108.800 -0.007 0.000 2.143 127 G HA2 0.238 4.198 3.960 -0.000 0.000 0.249 127 G HA3 0.238 4.198 3.960 -0.000 0.000 0.249 127 G C 0.957 175.856 174.900 -0.002 0.000 0.981 127 G CA 0.129 45.227 45.100 -0.004 0.000 0.665 127 G HN 2.327 nan 8.290 nan 0.000 0.528 128 G N -2.442 106.355 108.800 -0.004 0.000 2.316 128 G HA2 0.624 4.584 3.960 -0.000 0.000 0.349 128 G HA3 0.624 4.584 3.960 -0.000 0.000 0.349 128 G C 0.524 175.424 174.900 -0.001 0.000 1.274 128 G CA 0.877 45.976 45.100 -0.003 0.000 1.018 128 G HN 2.485 nan 8.290 nan 0.000 0.486 129 G N -1.752 107.050 108.800 0.004 0.000 2.392 129 G HA2 0.845 4.805 3.960 -0.000 0.000 0.260 129 G HA3 0.845 4.805 3.960 -0.000 0.000 0.260 129 G C -0.734 174.175 174.900 0.015 0.000 1.226 129 G CA 1.249 46.356 45.100 0.012 0.000 0.913 129 G HN 2.592 nan 8.290 nan 0.000 0.483 130 A N -0.853 121.977 122.820 0.016 0.000 2.549 130 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 130 A C -1.332 176.252 177.584 0.001 0.000 1.061 130 A CA -0.486 51.561 52.037 0.017 0.000 0.690 130 A CB 1.289 20.319 19.000 0.050 0.000 1.287 130 A HN 0.987 nan 8.150 nan 0.000 0.402 131 I N 1.309 121.880 120.570 0.000 0.000 2.545 131 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 131 I C -1.042 175.082 176.117 0.013 0.000 1.040 131 I CA -1.028 60.270 61.300 -0.003 0.000 1.068 131 I CB 2.269 40.263 38.000 -0.009 0.000 1.251 131 I HN 0.332 nan 8.210 nan 0.000 0.424 132 V N 5.260 125.188 119.914 0.025 0.000 2.483 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.297 132 V C -0.483 175.632 176.094 0.036 0.000 1.027 132 V CA -0.816 61.509 62.300 0.041 0.000 0.855 132 V CB 1.752 33.620 31.823 0.077 0.000 0.995 132 V HN 0.622 nan 8.190 nan 0.000 0.424 133 N N 2.920 121.636 118.700 0.026 0.000 2.438 133 N HA 0.421 5.161 4.740 -0.000 0.000 0.282 133 N C -0.507 175.018 175.510 0.025 0.000 1.037 133 N CA -0.360 52.701 53.050 0.018 0.000 0.942 133 N CB 2.346 40.833 38.487 0.001 0.000 1.136 133 N HN 0.402 nan 8.380 nan 0.000 0.481 134 V N 2.263 122.194 119.914 0.028 0.000 2.322 134 V HA 0.336 4.456 4.120 -0.000 0.000 0.258 134 V C 0.987 177.091 176.094 0.017 0.000 1.074 134 V CA -0.323 61.999 62.300 0.037 0.000 0.909 134 V CB -0.067 31.788 31.823 0.053 0.000 1.090 134 V HN 0.771 nan 8.190 nan 0.000 0.486 135 A N 4.198 127.022 122.820 0.007 0.000 3.591 135 A HA 0.879 5.199 4.320 -0.000 0.000 0.163 135 A C 0.494 178.077 177.584 -0.002 0.000 1.876 135 A CA 0.295 52.314 52.037 -0.029 0.000 1.380 135 A CB 0.777 19.755 19.000 -0.035 0.000 1.777 135 A HN 0.860 nan 8.150 nan 0.000 0.720 136 S N -4.102 111.599 115.700 0.000 0.000 2.611 136 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 136 S C 0.203 174.844 174.600 0.068 0.000 1.131 136 S CA 0.037 58.273 58.200 0.060 0.000 0.826 136 S CB 0.604 63.865 63.200 0.102 0.000 1.095 136 S HN 0.836 nan 8.310 nan 0.000 0.461 137 V N 2.745 122.724 119.914 0.109 0.000 2.759 137 V HA -0.072 4.048 4.120 -0.000 0.000 0.256 137 V C 2.058 178.262 176.094 0.184 0.000 1.080 137 V CA 1.833 64.224 62.300 0.151 0.000 1.101 137 V CB -0.535 31.356 31.823 0.113 0.000 0.698 137 V HN 0.797 nan 8.190 nan 0.000 0.477 138 Q N -0.214 119.675 119.800 0.148 0.000 2.431 138 Q HA 0.052 4.392 4.340 -0.000 0.000 0.210 138 Q C 1.839 177.857 176.000 0.029 0.000 0.958 138 Q CA 0.651 56.545 55.803 0.152 0.000 0.957 138 Q CB 0.117 29.028 28.738 0.288 0.000 1.007 138 Q HN 0.693 nan 8.270 nan 0.000 0.511 139 G N -0.598 108.190 108.800 -0.020 0.000 2.850 139 G HA2 0.097 4.057 3.960 -0.000 0.000 0.211 139 G HA3 0.097 4.057 3.960 -0.000 0.000 0.211 139 G C 1.112 175.948 174.900 -0.107 0.000 1.124 139 G CA -0.119 44.925 45.100 -0.093 0.000 0.769 139 G HN 0.170 nan 8.290 nan 0.000 0.535 140 L N -1.099 120.054 121.223 -0.116 0.000 2.575 140 L HA 0.496 4.835 4.340 -0.000 0.000 0.228 140 L C -0.064 176.368 176.870 -0.729 0.000 1.075 140 L CA 0.155 54.770 54.840 -0.375 0.000 0.867 140 L CB 0.311 42.157 42.059 -0.355 0.000 1.097 140 L HN 0.015 nan 8.230 nan 0.000 0.485 141 F N -0.960 119.000 119.950 0.016 0.000 2.664 141 F HA 0.717 5.244 4.527 -0.000 0.000 0.317 141 F C 0.097 175.919 175.800 0.036 0.000 1.108 141 F CA -0.950 57.072 58.000 0.037 0.000 0.957 141 F CB 1.286 40.313 39.000 0.045 0.000 1.365 141 F HN -0.316 nan 8.300 nan 0.000 0.475 142 A N 0.280 123.248 122.820 0.247 0.000 2.347 142 A HA 0.893 5.213 4.320 -0.000 0.000 0.301 142 A C -1.147 176.513 177.584 0.127 0.000 1.163 142 A CA -0.504 51.627 52.037 0.157 0.000 0.860 142 A CB 1.787 20.859 19.000 0.120 0.000 1.367 142 A HN 0.818 nan 8.150 nan 0.000 0.461 143 E N -0.407 119.849 120.200 0.094 0.000 2.446 143 E HA 0.481 4.831 4.350 -0.000 0.000 0.276 143 E C -1.141 175.490 176.600 0.052 0.000 0.969 143 E CA -0.882 55.547 56.400 0.047 0.000 0.800 143 E CB 0.804 30.505 29.700 0.002 0.000 1.341 143 E HN 0.581 nan 8.360 nan 0.000 0.460 144 Q N 0.631 120.451 119.800 0.033 0.000 2.392 144 Q HA 0.064 4.404 4.340 -0.000 0.000 0.262 144 Q C -0.638 175.392 176.000 0.050 0.000 1.003 144 Q CA 0.408 56.236 55.803 0.041 0.000 0.888 144 Q CB 0.450 29.206 28.738 0.030 0.000 1.260 144 Q HN 0.608 nan 8.270 nan 0.000 0.435 145 E N 1.229 121.464 120.200 0.059 0.000 2.269 145 E HA -0.281 4.069 4.350 -0.000 0.000 0.223 145 E C -0.578 176.071 176.600 0.082 0.000 1.244 145 E CA 0.241 56.681 56.400 0.067 0.000 0.713 145 E CB -0.882 28.851 29.700 0.055 0.000 1.178 145 E HN 0.455 nan 8.360 nan 0.000 0.370 146 N N -1.471 117.293 118.700 0.106 0.000 2.595 146 N HA 0.334 5.074 4.740 -0.000 0.000 0.291 146 N C 0.571 176.195 175.510 0.191 0.000 1.706 146 N CA 0.633 53.762 53.050 0.133 0.000 0.867 146 N CB 0.407 38.959 38.487 0.108 0.000 1.414 146 N HN 0.197 nan 8.380 nan 0.000 0.492 147 A N 0.460 123.404 122.820 0.208 0.000 1.873 147 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 147 A C 2.271 180.063 177.584 0.347 0.000 1.193 147 A CA 2.169 54.381 52.037 0.291 0.000 0.629 147 A CB -0.905 18.286 19.000 0.318 0.000 0.826 147 A HN 0.411 nan 8.150 nan 0.000 0.447 148 A N -1.854 121.157 122.820 0.317 0.000 1.902 148 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 148 A C 2.185 179.715 177.584 -0.090 0.000 1.181 148 A CA 1.789 53.797 52.037 -0.048 0.000 0.623 148 A CB -0.830 18.186 19.000 0.027 0.000 0.818 148 A HN 0.731 nan 8.150 nan 0.000 0.443 149 Y N 1.045 121.314 120.300 -0.052 0.000 2.163 149 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 149 Y C 2.185 178.061 175.900 -0.039 0.000 1.136 149 Y CA 2.094 60.165 58.100 -0.048 0.000 1.147 149 Y CB -0.588 37.871 38.460 -0.001 0.000 0.987 149 Y HN 0.471 nan 8.280 nan 0.000 0.509 150 N N -0.295 118.465 118.700 0.100 0.000 2.084 150 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 150 N C 1.979 177.459 175.510 -0.049 0.000 1.030 150 N CA 1.079 54.146 53.050 0.029 0.000 0.849 150 N CB -0.347 38.208 38.487 0.113 0.000 1.012 150 N HN 0.442 nan 8.380 nan 0.000 0.423 151 A N 0.920 123.723 122.820 -0.028 0.000 1.873 151 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 151 A C 2.336 179.820 177.584 -0.166 0.000 1.186 151 A CA 1.931 53.937 52.037 -0.052 0.000 0.616 151 A CB -0.864 18.146 19.000 0.017 0.000 0.823 151 A HN 0.426 nan 8.150 nan 0.000 0.442 152 S N -0.339 115.196 115.700 -0.274 0.000 2.368 152 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 152 S C 1.848 176.304 174.600 -0.239 0.000 1.029 152 S CA 1.355 59.393 58.200 -0.270 0.000 0.988 152 S CB -0.268 62.753 63.200 -0.299 0.000 0.838 152 S HN 0.413 nan 8.310 nan 0.000 0.462 153 K N 1.456 121.668 120.400 -0.313 0.000 2.148 153 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 153 K C 2.348 178.840 176.600 -0.180 0.000 1.050 153 K CA 1.157 57.265 56.287 -0.298 0.000 0.942 153 K CB -1.222 31.001 32.500 -0.461 0.000 0.724 153 K HN 0.550 nan 8.250 nan 0.000 0.446 154 G N 0.724 109.435 108.800 -0.148 0.000 2.402 154 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 154 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 154 G C 1.667 176.514 174.900 -0.089 0.000 1.162 154 G CA 0.993 46.031 45.100 -0.103 0.000 0.777 154 G HN 0.411 nan 8.290 nan 0.000 0.539 155 G N 0.706 109.451 108.800 -0.093 0.000 2.408 155 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 155 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 155 G C 1.714 176.570 174.900 -0.074 0.000 1.150 155 G CA 0.922 45.977 45.100 -0.074 0.000 0.776 155 G HN 0.392 nan 8.290 nan 0.000 0.542 156 L N 0.851 122.019 121.223 -0.092 0.000 2.141 156 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 156 L C 2.827 179.660 176.870 -0.062 0.000 1.094 156 L CA 1.186 55.980 54.840 -0.077 0.000 0.763 156 L CB -0.333 41.671 42.059 -0.093 0.000 0.908 156 L HN 0.073 nan 8.230 nan 0.000 0.437 157 V N -0.027 119.846 119.914 -0.069 0.000 2.295 157 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 157 V C 2.343 178.408 176.094 -0.048 0.000 1.049 157 V CA 2.014 64.279 62.300 -0.058 0.000 1.024 157 V CB -0.794 30.987 31.823 -0.070 0.000 0.648 157 V HN 0.531 nan 8.190 nan 0.000 0.447 158 N N -0.274 118.397 118.700 -0.049 0.000 2.409 158 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 158 N C 1.454 176.944 175.510 -0.033 0.000 1.032 158 N CA 0.579 53.605 53.050 -0.040 0.000 0.898 158 N CB -0.145 38.320 38.487 -0.038 0.000 0.971 158 N HN 0.385 nan 8.380 nan 0.000 0.441 159 L N 0.215 121.417 121.223 -0.035 0.000 2.141 159 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 159 L C 1.762 178.617 176.870 -0.025 0.000 1.094 159 L CA 1.620 56.443 54.840 -0.028 0.000 0.763 159 L CB -1.095 40.946 42.059 -0.030 0.000 0.908 159 L HN 0.058 nan 8.230 nan 0.000 0.437 160 T N -0.272 114.266 114.554 -0.027 0.000 2.788 160 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 160 T C 1.973 176.658 174.700 -0.024 0.000 1.044 160 T CA 1.645 63.731 62.100 -0.023 0.000 1.139 160 T CB -0.177 68.678 68.868 -0.022 0.000 0.867 160 T HN 0.403 nan 8.240 nan 0.000 0.454 161 R N 0.794 121.278 120.500 -0.027 0.000 2.075 161 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 161 R C 2.947 179.231 176.300 -0.026 0.000 1.126 161 R CA 1.417 57.500 56.100 -0.029 0.000 0.963 161 R CB -0.558 29.724 30.300 -0.030 0.000 0.858 161 R HN 0.294 nan 8.270 nan 0.000 0.435 162 S N 1.139 116.825 115.700 -0.023 0.000 2.356 162 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 162 S C 2.029 176.618 174.600 -0.018 0.000 1.032 162 S CA 1.034 59.222 58.200 -0.019 0.000 1.005 162 S CB -0.172 63.017 63.200 -0.017 0.000 0.867 162 S HN 0.217 nan 8.310 nan 0.000 0.449 163 L N 1.115 122.327 121.223 -0.017 0.000 2.046 163 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 163 L C 3.029 179.887 176.870 -0.019 0.000 1.077 163 L CA 1.247 56.078 54.840 -0.015 0.000 0.747 163 L CB -0.785 41.266 42.059 -0.013 0.000 0.896 163 L HN 0.457 nan 8.230 nan 0.000 0.432 164 A N 0.200 123.006 122.820 -0.024 0.000 1.908 164 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 164 A C 2.243 179.808 177.584 -0.031 0.000 1.181 164 A CA 1.509 53.527 52.037 -0.031 0.000 0.627 164 A CB -0.658 18.318 19.000 -0.040 0.000 0.818 164 A HN 0.369 nan 8.150 nan 0.000 0.445 165 L N -0.694 120.513 121.223 -0.028 0.000 2.027 165 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 165 L C 1.849 178.708 176.870 -0.018 0.000 1.074 165 L CA 1.422 56.247 54.840 -0.024 0.000 0.745 165 L CB -0.634 41.412 42.059 -0.022 0.000 0.898 165 L HN 0.294 nan 8.230 nan 0.000 0.433 166 D N -0.100 120.291 120.400 -0.015 0.000 2.277 166 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 166 D C 2.161 178.455 176.300 -0.011 0.000 0.962 166 D CA 0.940 54.934 54.000 -0.011 0.000 0.865 166 D CB 0.277 41.071 40.800 -0.009 0.000 0.939 166 D HN 0.326 nan 8.370 nan 0.000 0.510 167 L N 0.233 121.448 121.223 -0.013 0.000 2.585 167 L HA 0.231 4.571 4.340 -0.000 0.000 0.226 167 L C 2.291 179.154 176.870 -0.012 0.000 1.113 167 L CA -0.010 54.823 54.840 -0.012 0.000 0.876 167 L CB -0.026 42.025 42.059 -0.013 0.000 1.072 167 L HN -0.104 nan 8.230 nan 0.000 0.468 168 A N 1.445 124.257 122.820 -0.014 0.000 1.940 168 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 168 A C -0.089 177.493 177.584 -0.004 0.000 1.176 168 A CA 1.557 53.586 52.037 -0.012 0.000 0.631 168 A CB -1.561 17.429 19.000 -0.017 0.000 0.814 168 A HN 0.258 nan 8.150 nan 0.000 0.446 169 P HA -0.104 nan 4.420 nan 0.000 0.219 169 P C 0.879 178.178 177.300 -0.001 0.000 1.146 169 P CA 0.852 63.952 63.100 -0.001 0.000 0.808 169 P CB -0.064 31.635 31.700 -0.002 0.000 0.779 170 L N -1.579 119.642 121.223 -0.004 0.000 2.629 170 L HA 0.224 4.564 4.340 -0.000 0.000 0.230 170 L C 0.309 177.178 176.870 -0.003 0.000 1.151 170 L CA -0.108 54.730 54.840 -0.004 0.000 0.924 170 L CB -0.438 41.616 42.059 -0.008 0.000 1.137 170 L HN -0.072 nan 8.230 nan 0.000 0.457 171 R N 0.381 120.880 120.500 -0.000 0.000 3.423 171 R HA -0.147 4.193 4.340 -0.000 0.000 0.271 171 R C -0.497 175.804 176.300 0.000 0.000 1.093 171 R CA 0.536 56.638 56.100 0.003 0.000 0.730 171 R CB -2.192 28.112 30.300 0.007 0.000 1.190 171 R HN 0.320 nan 8.270 nan 0.000 0.437 172 I N 1.014 121.581 120.570 -0.005 0.000 2.389 172 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 172 I C 0.642 176.751 176.117 -0.012 0.000 0.999 172 I CA -0.679 60.617 61.300 -0.007 0.000 1.129 172 I CB 1.584 39.577 38.000 -0.011 0.000 1.288 172 I HN 0.024 nan 8.210 nan 0.000 0.444 173 R N 4.696 125.190 120.500 -0.011 0.000 2.457 173 R HA 0.708 5.048 4.340 -0.000 0.000 0.284 173 R C -1.096 175.194 176.300 -0.017 0.000 1.024 173 R CA -0.680 55.407 56.100 -0.021 0.000 1.025 173 R CB 1.903 32.188 30.300 -0.025 0.000 1.063 173 R HN 0.329 nan 8.270 nan 0.000 0.493 174 V N 3.257 123.157 119.914 -0.023 0.000 2.525 174 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 174 V C -0.527 175.558 176.094 -0.016 0.000 1.034 174 V CA -0.913 61.377 62.300 -0.016 0.000 0.863 174 V CB 1.628 33.441 31.823 -0.017 0.000 0.999 174 V HN 0.808 nan 8.190 nan 0.000 0.423 175 N N 1.996 120.695 118.700 -0.003 0.000 2.697 175 N HA 0.891 5.631 4.740 -0.000 0.000 0.272 175 N C -0.829 174.690 175.510 0.016 0.000 1.381 175 N CA -0.463 52.590 53.050 0.004 0.000 0.797 175 N CB 2.791 41.285 38.487 0.012 0.000 1.523 175 N HN 0.791 nan 8.380 nan 0.000 0.518 176 A N 0.113 122.946 122.820 0.022 0.000 2.498 176 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 176 A C -0.667 176.941 177.584 0.041 0.000 1.075 176 A CA -0.635 51.417 52.037 0.025 0.000 0.714 176 A CB 1.093 20.097 19.000 0.007 0.000 1.299 176 A HN 0.367 nan 8.150 nan 0.000 0.407 177 V N -1.570 118.373 119.914 0.048 0.000 2.667 177 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 177 V C 0.156 176.279 176.094 0.049 0.000 1.048 177 V CA -0.279 62.056 62.300 0.058 0.000 0.928 177 V CB 1.387 33.252 31.823 0.069 0.000 1.004 177 V HN 1.805 nan 8.190 nan 0.000 0.444 178 A N 4.434 127.287 122.820 0.055 0.000 2.664 178 A HA 0.820 5.140 4.320 -0.000 0.000 0.338 178 A C -2.705 174.923 177.584 0.074 0.000 1.280 178 A CA -1.677 50.395 52.037 0.058 0.000 0.809 178 A CB 0.305 19.337 19.000 0.054 0.000 1.114 178 A HN 0.737 nan 8.150 nan 0.000 0.479 179 P HA 0.317 nan 4.420 nan 0.000 0.271 179 P C 0.835 178.204 177.300 0.115 0.000 1.218 179 P CA 0.316 63.473 63.100 0.096 0.000 0.780 179 P CB 1.271 33.029 31.700 0.096 0.000 0.901 180 G N 0.807 109.692 108.800 0.141 0.000 2.695 180 G HA2 0.512 4.472 3.960 -0.000 0.000 0.213 180 G HA3 0.512 4.472 3.960 -0.000 0.000 0.213 180 G C -0.730 174.320 174.900 0.250 0.000 1.406 180 G CA -0.580 44.629 45.100 0.181 0.000 1.049 180 G HN 0.575 nan 8.290 nan 0.000 0.573 181 A N -0.156 122.935 122.820 0.451 0.000 2.484 181 A HA 0.484 4.804 4.320 -0.000 0.000 0.268 181 A C -0.205 177.496 177.584 0.195 0.000 1.114 181 A CA 0.145 52.398 52.037 0.359 0.000 0.780 181 A CB -0.392 18.920 19.000 0.520 0.000 1.061 181 A HN 0.335 nan 8.150 nan 0.000 0.505 182 I N 2.064 122.728 120.570 0.156 0.000 2.474 182 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 182 I C 0.844 177.004 176.117 0.072 0.000 1.005 182 I CA -0.701 60.647 61.300 0.079 0.000 1.113 182 I CB 1.328 39.371 38.000 0.073 0.000 1.289 182 I HN 0.681 nan 8.210 nan 0.000 0.436 183 A N 4.989 127.827 122.820 0.030 0.000 3.030 183 A HA 0.348 4.668 4.320 -0.000 0.000 0.273 183 A C 0.781 178.370 177.584 0.009 0.000 1.841 183 A CA -0.127 51.917 52.037 0.012 0.000 1.479 183 A CB -1.245 17.749 19.000 -0.010 0.000 1.048 183 A HN 0.788 nan 8.150 nan 0.000 0.612 184 T N -2.576 111.991 114.554 0.021 0.000 2.944 184 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 184 T C 0.768 175.467 174.700 -0.001 0.000 1.010 184 T CA -0.480 61.629 62.100 0.015 0.000 1.025 184 T CB 1.153 70.040 68.868 0.031 0.000 1.079 184 T HN 0.490 nan 8.240 nan 0.000 0.516 185 E N 0.509 120.705 120.200 -0.006 0.000 2.118 185 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 185 E C 2.389 178.978 176.600 -0.018 0.000 0.992 185 E CA 1.208 57.598 56.400 -0.017 0.000 0.804 185 E CB -0.387 29.303 29.700 -0.015 0.000 0.741 185 E HN 0.790 nan 8.360 nan 0.000 0.458 186 A N 0.863 123.682 122.820 -0.003 0.000 1.908 186 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 186 A C 2.488 180.069 177.584 -0.005 0.000 1.181 186 A CA 1.331 53.368 52.037 -0.000 0.000 0.627 186 A CB -0.602 18.407 19.000 0.015 0.000 0.818 186 A HN 0.131 nan 8.150 nan 0.000 0.445 187 V N 0.012 119.930 119.914 0.007 0.000 2.379 187 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 187 V C 2.493 178.513 176.094 -0.123 0.000 1.044 187 V CA 1.674 63.971 62.300 -0.005 0.000 1.036 187 V CB -0.677 31.187 31.823 0.069 0.000 0.664 187 V HN 0.564 nan 8.190 nan 0.000 0.453 188 L N 0.009 121.176 121.223 -0.094 0.000 2.191 188 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 188 L C 2.520 179.318 176.870 -0.120 0.000 1.103 188 L CA 1.832 56.601 54.840 -0.119 0.000 0.769 188 L CB -0.468 41.545 42.059 -0.076 0.000 0.908 188 L HN 0.471 nan 8.230 nan 0.000 0.438 189 E N 0.513 120.661 120.200 -0.087 0.000 2.051 189 E HA -0.185 4.165 4.350 -0.000 0.000 0.189 189 E C 2.299 178.846 176.600 -0.088 0.000 0.979 189 E CA 0.972 57.329 56.400 -0.071 0.000 0.803 189 E CB 0.015 29.690 29.700 -0.042 0.000 0.761 189 E HN 0.391 nan 8.360 nan 0.000 0.451 190 A N 1.447 124.213 122.820 -0.091 0.000 1.917 190 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 190 A C 2.177 179.656 177.584 -0.175 0.000 1.182 190 A CA 1.538 53.526 52.037 -0.082 0.000 0.633 190 A CB -0.744 18.248 19.000 -0.013 0.000 0.819 190 A HN 0.366 nan 8.150 nan 0.000 0.448 191 I N -0.329 120.041 120.570 -0.332 0.000 2.179 191 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 191 I C 1.940 177.923 176.117 -0.223 0.000 1.088 191 I CA 0.580 61.628 61.300 -0.420 0.000 1.357 191 I CB -0.619 37.076 38.000 -0.509 0.000 1.051 191 I HN 0.390 nan 8.210 nan 0.000 0.409 202 R N 1.242 121.773 120.500 0.052 0.000 2.091 202 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 202 R C 1.024 177.409 176.300 0.141 0.000 1.136 202 R CA 1.817 57.965 56.100 0.081 0.000 0.959 202 R CB -0.370 29.962 30.300 0.053 0.000 0.856 202 R HN 0.422 nan 8.270 nan 0.000 0.437 203 D N -0.180 120.331 120.400 0.186 0.000 2.117 203 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 203 D C 1.719 178.194 176.300 0.291 0.000 0.987 203 D CA 1.082 55.214 54.000 0.219 0.000 0.829 203 D CB -0.221 40.728 40.800 0.247 0.000 0.961 203 D HN 0.268 nan 8.370 nan 0.000 0.460 204 W N 1.952 123.280 121.300 0.046 0.000 2.363 204 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 204 W C 2.379 179.002 176.519 0.173 0.000 1.212 204 W CA 0.443 57.837 57.345 0.081 0.000 1.260 204 W CB -0.645 28.861 29.460 0.077 0.000 1.131 204 W HN 0.116 nan 8.180 nan 0.000 0.530 205 E N -0.384 120.032 120.200 0.359 0.000 2.072 205 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 205 E C 1.305 178.075 176.600 0.284 0.000 0.985 205 E CA 1.268 57.835 56.400 0.278 0.000 0.801 205 E CB -0.372 29.410 29.700 0.137 0.000 0.750 205 E HN 0.153 nan 8.360 nan 0.000 0.452 206 D N 0.631 121.139 120.400 0.181 0.000 2.392 206 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 206 D C 1.586 177.916 176.300 0.050 0.000 1.003 206 D CA 0.483 54.547 54.000 0.106 0.000 0.917 206 D CB 0.093 40.937 40.800 0.072 0.000 0.890 206 D HN 0.204 nan 8.370 nan 0.000 0.532 207 L N -0.093 121.142 121.223 0.020 0.000 2.478 207 L HA -0.035 4.305 4.340 -0.000 0.000 0.223 207 L C 0.134 176.785 176.870 -0.365 0.000 1.140 207 L CA 0.604 55.307 54.840 -0.228 0.000 0.842 207 L CB -0.122 41.701 42.059 -0.393 0.000 0.953 207 L HN 0.010 nan 8.230 nan 0.000 0.452 208 H N -2.188 116.865 119.070 -0.028 0.000 2.529 208 H HA 0.408 4.964 4.556 -0.000 0.000 0.348 208 H C 0.828 176.139 175.328 -0.028 0.000 1.152 208 H CA -0.162 55.866 56.048 -0.033 0.000 1.202 208 H CB 1.429 31.184 29.762 -0.010 0.000 1.562 208 H HN -0.112 nan 8.280 nan 0.000 0.515 209 A N 2.123 124.987 122.820 0.074 0.000 1.972 209 A HA -0.085 4.234 4.320 -0.000 0.000 0.219 209 A C 1.707 179.318 177.584 0.045 0.000 1.169 209 A CA 1.166 53.223 52.037 0.034 0.000 0.635 209 A CB -0.642 18.362 19.000 0.007 0.000 0.810 209 A HN 0.696 nan 8.150 nan 0.000 0.446 210 L N -1.407 119.853 121.223 0.061 0.000 2.610 210 L HA 0.029 4.369 4.340 -0.000 0.000 0.232 210 L C 0.383 177.270 176.870 0.028 0.000 1.149 210 L CA 0.049 54.907 54.840 0.030 0.000 0.872 210 L CB -0.338 41.727 42.059 0.010 0.000 0.992 210 L HN 0.387 nan 8.230 nan 0.000 0.447 211 R N 1.310 121.847 120.500 0.063 0.000 3.251 211 R HA -0.202 4.138 4.340 -0.000 0.000 0.249 211 R C -0.244 176.073 176.300 0.029 0.000 0.949 211 R CA 0.567 56.705 56.100 0.063 0.000 0.645 211 R CB -1.776 28.549 30.300 0.042 0.000 1.065 211 R HN 0.604 nan 8.270 nan 0.000 0.452 212 R N -1.493 118.998 120.500 -0.015 0.000 2.709 212 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 212 R C -1.174 174.993 176.300 -0.223 0.000 1.038 212 R CA -1.210 54.850 56.100 -0.067 0.000 0.872 212 R CB 0.879 31.146 30.300 -0.056 0.000 1.259 212 R HN 0.002 nan 8.270 nan 0.000 0.473 213 L N 1.267 122.393 121.223 -0.162 0.000 2.418 213 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 213 L C 1.049 177.808 176.870 -0.185 0.000 1.143 213 L CA -0.240 54.471 54.840 -0.215 0.000 0.809 213 L CB 1.049 43.079 42.059 -0.049 0.000 1.124 213 L HN 0.911 nan 8.230 nan 0.000 0.456 214 G N 1.346 110.039 108.800 -0.179 0.000 2.537 214 G HA2 0.339 4.299 3.960 -0.000 0.000 0.273 214 G HA3 0.339 4.299 3.960 -0.000 0.000 0.273 214 G C -0.666 174.209 174.900 -0.041 0.000 1.189 214 G CA -0.601 44.443 45.100 -0.093 0.000 0.881 214 G HN 0.546 nan 8.290 nan 0.000 0.535 215 K N 1.451 121.835 120.400 -0.026 0.000 2.110 215 K HA 0.253 4.573 4.320 -0.000 0.000 0.263 215 K C -1.746 174.854 176.600 -0.000 0.000 0.975 215 K CA -1.628 54.651 56.287 -0.013 0.000 0.895 215 K CB 2.376 34.866 32.500 -0.015 0.000 1.060 215 K HN 0.085 nan 8.250 nan 0.000 0.448 216 P HA -0.189 nan 4.420 nan 0.000 0.216 216 P C 0.288 177.594 177.300 0.010 0.000 1.150 216 P CA 1.314 64.423 63.100 0.015 0.000 0.843 216 P CB 0.306 32.015 31.700 0.015 0.000 0.787 217 E N -0.238 119.963 120.200 0.001 0.000 2.204 217 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 217 E C 1.802 178.398 176.600 -0.006 0.000 0.990 217 E CA 1.115 57.513 56.400 -0.005 0.000 0.821 217 E CB -0.802 28.893 29.700 -0.008 0.000 0.750 217 E HN 0.463 nan 8.360 nan 0.000 0.477 218 E N -0.145 120.053 120.200 -0.003 0.000 2.152 218 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 218 E C 1.881 178.486 176.600 0.008 0.000 0.983 218 E CA 0.814 57.213 56.400 -0.003 0.000 0.818 218 E CB 0.148 29.844 29.700 -0.007 0.000 0.758 218 E HN 0.092 nan 8.360 nan 0.000 0.467 219 V N 1.253 121.177 119.914 0.017 0.000 2.453 219 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 219 V C 2.321 178.430 176.094 0.025 0.000 1.048 219 V CA 1.597 63.916 62.300 0.031 0.000 1.049 219 V CB -0.543 31.305 31.823 0.042 0.000 0.672 219 V HN 0.280 nan 8.190 nan 0.000 0.457 220 A N -0.215 122.609 122.820 0.007 0.000 1.908 220 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 220 A C 2.181 179.735 177.584 -0.050 0.000 1.181 220 A CA 1.741 53.764 52.037 -0.024 0.000 0.627 220 A CB -0.424 18.553 19.000 -0.038 0.000 0.818 220 A HN 0.497 nan 8.150 nan 0.000 0.445 221 E N -0.091 120.094 120.200 -0.023 0.000 2.110 221 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 221 E C 2.302 178.934 176.600 0.053 0.000 0.988 221 E CA 1.241 57.638 56.400 -0.005 0.000 0.804 221 E CB -0.607 29.092 29.700 -0.002 0.000 0.745 221 E HN 0.598 nan 8.360 nan 0.000 0.458 222 A N 0.809 123.666 122.820 0.061 0.000 1.930 222 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 222 A C 2.603 180.285 177.584 0.163 0.000 1.175 222 A CA 1.189 53.300 52.037 0.123 0.000 0.627 222 A CB -0.528 18.525 19.000 0.088 0.000 0.815 222 A HN 0.132 nan 8.150 nan 0.000 0.443 223 V N -0.342 119.625 119.914 0.089 0.000 2.295 223 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 223 V C 2.507 178.643 176.094 0.071 0.000 1.049 223 V CA 1.913 64.265 62.300 0.087 0.000 1.024 223 V CB -0.743 31.124 31.823 0.073 0.000 0.648 223 V HN 0.488 nan 8.190 nan 0.000 0.447 224 L N -0.953 120.233 121.223 -0.061 0.000 2.083 224 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 224 L C 2.178 179.185 176.870 0.228 0.000 1.083 224 L CA 2.005 56.783 54.840 -0.104 0.000 0.752 224 L CB -0.911 41.012 42.059 -0.226 0.000 0.899 224 L HN 0.398 nan 8.230 nan 0.000 0.433 225 F N -0.160 119.842 119.950 0.087 0.000 2.075 225 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 225 F C 2.142 178.022 175.800 0.132 0.000 1.113 225 F CA 1.612 59.674 58.000 0.104 0.000 1.218 225 F CB -0.405 38.629 39.000 0.057 0.000 0.984 225 F HN -0.060 nan 8.300 nan 0.000 0.472 226 L N -0.042 121.149 121.223 -0.052 0.000 2.191 226 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 226 L C 2.533 179.371 176.870 -0.054 0.000 1.103 226 L CA 0.999 55.751 54.840 -0.148 0.000 0.769 226 L CB -0.994 41.091 42.059 0.044 0.000 0.908 226 L HN 0.305 nan 8.230 nan 0.000 0.438 227 A N -0.708 122.178 122.820 0.110 0.000 2.178 227 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 227 A C 1.375 179.185 177.584 0.377 0.000 1.157 227 A CA 0.516 52.693 52.037 0.234 0.000 0.780 227 A CB -0.203 18.991 19.000 0.322 0.000 0.828 227 A HN 0.423 nan 8.150 nan 0.000 0.476 228 S N -1.011 114.850 115.700 0.269 0.000 2.693 228 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 228 S C 0.626 175.181 174.600 -0.074 0.000 1.192 228 S CA 0.103 58.354 58.200 0.085 0.000 0.994 228 S CB 1.280 64.461 63.200 -0.032 0.000 1.012 228 S HN 0.372 nan 8.310 nan 0.000 0.550 229 E N 0.174 120.314 120.200 -0.099 0.000 2.418 229 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 229 E C 1.060 177.616 176.600 -0.073 0.000 1.026 229 E CA 0.448 56.805 56.400 -0.071 0.000 0.862 229 E CB 0.013 29.676 29.700 -0.063 0.000 0.799 229 E HN 0.454 nan 8.360 nan 0.000 0.518 230 K N -0.113 120.229 120.400 -0.096 0.000 2.211 230 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 230 K C 1.206 177.747 176.600 -0.098 0.000 1.050 230 K CA 0.930 57.203 56.287 -0.024 0.000 0.945 230 K CB 0.075 32.642 32.500 0.112 0.000 0.732 230 K HN 0.087 nan 8.250 nan 0.000 0.451 231 A N 1.345 123.961 122.820 -0.341 0.000 2.684 231 A HA 0.094 4.414 4.320 -0.000 0.000 0.288 231 A C 1.540 179.062 177.584 -0.103 0.000 1.337 231 A CA 0.124 51.950 52.037 -0.352 0.000 0.946 231 A CB -0.403 18.156 19.000 -0.736 0.000 1.093 231 A HN 0.233 nan 8.150 nan 0.000 0.543 232 S N -1.086 114.605 115.700 -0.016 0.000 2.440 232 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 232 S C 0.903 175.596 174.600 0.156 0.000 1.010 232 S CA 1.170 59.401 58.200 0.051 0.000 0.972 232 S CB -0.435 62.799 63.200 0.056 0.000 0.774 232 S HN 0.533 nan 8.310 nan 0.000 0.501 233 F N 1.586 121.528 119.950 -0.014 0.000 2.708 233 F HA 0.550 5.077 4.527 0.000 0.000 0.300 233 F C -0.314 175.491 175.800 0.008 0.000 1.118 233 F CA -1.840 56.161 58.000 0.002 0.000 1.307 233 F CB 0.224 39.233 39.000 0.014 0.000 0.986 233 F HN 0.043 nan 8.300 nan 0.000 0.522 234 I N 0.722 121.269 120.570 -0.038 0.000 2.382 234 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 234 I C -0.112 175.946 176.117 -0.098 0.000 1.002 234 I CA -0.325 60.929 61.300 -0.076 0.000 1.135 234 I CB 1.686 39.686 38.000 -0.001 0.000 1.288 234 I HN -0.110 nan 8.210 nan 0.000 0.448 235 T N 3.355 117.831 114.554 -0.130 0.000 2.982 235 T HA 0.535 4.885 4.350 -0.000 0.000 0.321 235 T C 0.383 175.030 174.700 -0.087 0.000 1.229 235 T CA 0.364 62.407 62.100 -0.096 0.000 1.044 235 T CB 1.519 70.326 68.868 -0.102 0.000 1.184 235 T HN 0.956 nan 8.240 nan 0.000 0.477 236 G N 1.709 110.476 108.800 -0.055 0.000 2.148 236 G HA2 0.040 4.000 3.960 -0.000 0.000 0.254 236 G HA3 0.040 4.000 3.960 -0.000 0.000 0.254 236 G C 0.298 175.178 174.900 -0.035 0.000 0.981 236 G CA 0.299 45.371 45.100 -0.046 0.000 0.670 236 G HN 1.297 nan 8.290 nan 0.000 0.528 237 A N 0.078 122.884 122.820 -0.024 0.000 2.303 237 A HA 0.791 5.111 4.320 -0.000 0.000 0.317 237 A C 0.113 177.702 177.584 0.009 0.000 1.149 237 A CA -0.519 51.515 52.037 -0.005 0.000 0.822 237 A CB 0.675 19.681 19.000 0.010 0.000 1.131 237 A HN 0.626 nan 8.150 nan 0.000 0.493 238 I N 2.747 123.324 120.570 0.012 0.000 2.390 238 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 238 I C -0.780 175.357 176.117 0.034 0.000 1.016 238 I CA -0.414 60.896 61.300 0.017 0.000 1.151 238 I CB 0.793 38.793 38.000 -0.000 0.000 1.293 238 I HN 0.513 nan 8.210 nan 0.000 0.458 239 L N 9.966 131.219 121.223 0.050 0.000 2.262 239 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 239 L C -2.540 174.364 176.870 0.057 0.000 1.035 239 L CA -1.650 53.227 54.840 0.061 0.000 0.820 239 L CB 1.200 43.312 42.059 0.088 0.000 1.204 239 L HN 0.216 nan 8.230 nan 0.000 0.424 240 P HA 0.181 nan 4.420 nan 0.000 0.276 240 P C -1.038 176.293 177.300 0.052 0.000 1.230 240 P CA -0.120 63.014 63.100 0.056 0.000 0.776 240 P CB 1.061 32.794 31.700 0.055 0.000 0.888 241 V N 3.302 123.252 119.914 0.060 0.000 2.320 241 V HA 0.179 4.299 4.120 -0.000 0.000 0.257 241 V C 0.009 176.149 176.094 0.076 0.000 0.996 241 V CA -0.164 62.170 62.300 0.055 0.000 0.928 241 V CB 0.528 32.383 31.823 0.054 0.000 1.169 241 V HN 0.631 nan 8.190 nan 0.000 0.475 242 D N 0.906 121.358 120.400 0.086 0.000 2.582 242 D HA 0.202 4.842 4.640 -0.000 0.000 0.246 242 D C 1.357 177.795 176.300 0.230 0.000 1.334 242 D CA 0.217 54.312 54.000 0.157 0.000 0.805 242 D CB 0.544 41.398 40.800 0.090 0.000 1.087 242 D HN 0.522 nan 8.370 nan 0.000 0.499 243 G N 0.263 109.137 108.800 0.122 0.000 2.233 243 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.270 243 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.270 243 G C 1.239 176.194 174.900 0.091 0.000 1.011 243 G CA 0.690 45.850 45.100 0.101 0.000 0.762 243 G HN 1.491 nan 8.290 nan 0.000 0.511 244 G N -1.374 107.453 108.800 0.044 0.000 2.175 244 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 244 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 244 G C 1.122 175.978 174.900 -0.073 0.000 0.982 244 G CA 1.354 46.448 45.100 -0.010 0.000 0.641 244 G HN 1.310 nan 8.290 nan 0.000 0.527 245 M N 1.153 120.696 119.600 -0.094 0.000 2.073 245 M HA -0.143 4.337 4.480 -0.000 0.000 0.258 245 M C 2.607 178.715 176.300 -0.320 0.000 1.070 245 M CA 3.037 58.188 55.300 -0.249 0.000 1.103 245 M CB -0.400 31.997 32.600 -0.338 0.000 1.321 245 M HN 0.632 nan 8.290 nan 0.000 0.405 246 T N -1.910 112.490 114.554 -0.258 0.000 3.215 246 T HA 0.297 4.647 4.350 -0.000 0.000 0.254 246 T C 1.220 175.751 174.700 -0.281 0.000 1.149 246 T CA 0.495 62.393 62.100 -0.337 0.000 1.042 246 T CB -0.435 68.376 68.868 -0.096 0.000 0.966 246 T HN 0.461 nan 8.240 nan 0.000 0.534 247 A N 0.236 122.922 122.820 -0.225 0.000 2.195 247 A HA 0.578 4.898 4.320 -0.000 0.000 0.210 247 A C 1.152 178.617 177.584 -0.199 0.000 1.165 247 A CA 0.103 52.048 52.037 -0.154 0.000 0.806 247 A CB 0.066 19.014 19.000 -0.087 0.000 0.847 247 A HN 0.539 nan 8.150 nan 0.000 0.482 248 S N -2.413 113.089 115.700 -0.330 0.000 2.587 248 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 248 S C -1.542 172.761 174.600 -0.496 0.000 1.154 248 S CA -0.697 57.321 58.200 -0.304 0.000 0.824 248 S CB 0.439 63.564 63.200 -0.126 0.000 1.118 248 S HN 0.126 nan 8.310 nan 0.000 0.462 249 F N 0.000 119.888 119.950 -0.103 0.000 2.286 249 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 249 F CA 0.000 57.931 58.000 -0.114 0.000 1.383 249 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574