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 1zgd_1_A DATA FIRST_RESID 5 DATA SEQUENCE EIPTKVLTNT SSQLKMPVVG MGSAPDFTCK KDTKDAIIEA IKQGYRHFDT DATA SEQUENCE AAAYGSEQAL GEALKEAIEL GLVTRDDLFV TSKLWVTENH PHLVIPALQK DATA SEQUENCE SLKTLQLDYL DLYLIHWPLS SQPGKFSFPI DVADLLPFDV KGVWESMEES DATA SEQUENCE LKLGLTKAIG VSNFSVKKLE NLLSVATVLP AVNQVEMNLA WQQKKLREFC DATA SEQUENCE NAHGIVLTAF SPVRKGASRG PNEVMENDML KEIADAHGKS VAQISLRWLY DATA SEQUENCE EQGVTFVPKS YDKERMNQNL RIFDWSLTKE DHEKIAQIKQ NRLIPGPTKP DATA SEQUENCE GLNDLYDD 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.419 176.600 -0.301 0.000 1.382 5 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 5 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 6 I N 4.646 125.026 120.570 -0.317 0.000 2.471 6 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 6 I C -1.816 173.999 176.117 -0.503 0.000 1.079 6 I CA -1.723 59.259 61.300 -0.529 0.000 1.398 6 I CB 0.694 38.497 38.000 -0.328 0.000 1.403 6 I HN 0.401 nan 8.210 nan 0.000 0.530 7 P HA 0.092 nan 4.420 nan 0.000 0.270 7 P C -0.487 176.676 177.300 -0.229 0.000 1.223 7 P CA -0.140 62.729 63.100 -0.385 0.000 0.785 7 P CB 0.553 32.048 31.700 -0.341 0.000 0.923 8 T N -1.778 112.697 114.554 -0.133 0.000 2.930 8 T HA 0.640 4.990 4.350 -0.001 0.000 0.290 8 T C -0.924 173.733 174.700 -0.073 0.000 1.052 8 T CA -0.994 61.038 62.100 -0.114 0.000 1.017 8 T CB 1.781 70.591 68.868 -0.097 0.000 1.137 8 T HN 0.318 nan 8.240 nan 0.000 0.511 9 K N 1.263 121.610 120.400 -0.089 0.000 2.443 9 K HA 0.574 4.894 4.320 -0.001 0.000 0.252 9 K C -1.177 175.386 176.600 -0.062 0.000 0.933 9 K CA -0.842 55.407 56.287 -0.063 0.000 0.792 9 K CB 2.188 34.654 32.500 -0.057 0.000 1.185 9 K HN 0.550 nan 8.250 nan 0.000 0.425 10 V N 5.495 125.386 119.914 -0.038 0.000 2.572 10 V HA 0.074 4.194 4.120 -0.001 0.000 0.291 10 V C 0.401 176.489 176.094 -0.009 0.000 1.039 10 V CA -0.227 62.062 62.300 -0.018 0.000 1.055 10 V CB 0.769 32.584 31.823 -0.014 0.000 0.969 10 V HN 0.667 nan 8.190 nan 0.000 0.482 11 L N 5.852 127.084 121.223 0.015 0.000 2.401 11 L HA 0.132 4.472 4.340 -0.001 0.000 0.283 11 L C 1.699 178.588 176.870 0.032 0.000 1.151 11 L CA -0.140 54.720 54.840 0.033 0.000 0.942 11 L CB 0.028 42.133 42.059 0.077 0.000 1.283 11 L HN 0.795 nan 8.230 nan 0.000 0.442 12 T N 0.358 114.922 114.554 0.016 0.000 2.680 12 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 12 T C 1.403 176.117 174.700 0.023 0.000 1.033 12 T CA 1.964 64.070 62.100 0.010 0.000 1.152 12 T CB -0.270 68.595 68.868 -0.004 0.000 0.859 12 T HN 0.607 nan 8.240 nan 0.000 0.452 13 N N 1.240 119.963 118.700 0.039 0.000 2.515 13 N HA 0.017 4.757 4.740 -0.001 0.000 0.191 13 N C 0.102 175.650 175.510 0.065 0.000 1.182 13 N CA 0.071 53.154 53.050 0.054 0.000 0.879 13 N CB 0.157 38.686 38.487 0.070 0.000 0.984 13 N HN 0.494 nan 8.380 nan 0.000 0.453 14 T N -2.242 112.346 114.554 0.056 0.000 2.829 14 T HA 0.195 4.545 4.350 -0.001 0.000 0.282 14 T C 1.348 176.070 174.700 0.035 0.000 0.990 14 T CA -0.888 61.244 62.100 0.053 0.000 1.028 14 T CB 1.819 70.724 68.868 0.061 0.000 0.951 14 T HN 0.024 nan 8.240 nan 0.000 0.460 15 S N 1.955 117.672 115.700 0.028 0.000 2.419 15 S HA -0.139 4.330 4.470 -0.001 0.000 0.233 15 S C 1.806 176.413 174.600 0.011 0.000 1.016 15 S CA 0.965 59.175 58.200 0.017 0.000 0.974 15 S CB -0.858 62.349 63.200 0.012 0.000 0.786 15 S HN 0.953 nan 8.310 nan 0.000 0.492 16 S N 0.220 115.928 115.700 0.013 0.000 2.556 16 S HA 0.248 4.718 4.470 -0.001 0.000 0.216 16 S C 0.298 174.908 174.600 0.016 0.000 0.970 16 S CA -0.312 57.894 58.200 0.008 0.000 0.912 16 S CB -0.626 62.575 63.200 0.002 0.000 0.790 16 S HN 0.553 nan 8.310 nan 0.000 0.504 17 Q N 1.059 120.872 119.800 0.022 0.000 2.453 17 Q HA -0.125 4.214 4.340 -0.001 0.000 0.330 17 Q C -0.836 175.185 176.000 0.035 0.000 1.417 17 Q CA 0.241 56.059 55.803 0.024 0.000 0.902 17 Q CB -1.774 26.970 28.738 0.011 0.000 1.154 17 Q HN 0.651 nan 8.270 nan 0.000 0.395 18 L N 0.743 122.002 121.223 0.059 0.000 2.514 18 L HA 0.029 4.368 4.340 -0.001 0.000 0.280 18 L C 0.833 177.759 176.870 0.093 0.000 1.223 18 L CA 0.797 55.696 54.840 0.098 0.000 0.864 18 L CB 0.190 42.343 42.059 0.156 0.000 1.118 18 L HN 0.099 nan 8.230 nan 0.000 0.494 19 K N 4.662 125.117 120.400 0.091 0.000 2.263 19 K HA 0.395 4.715 4.320 -0.001 0.000 0.272 19 K C -0.485 176.097 176.600 -0.030 0.000 1.033 19 K CA -0.275 56.025 56.287 0.022 0.000 0.884 19 K CB 1.558 34.062 32.500 0.007 0.000 1.107 19 K HN 0.523 nan 8.250 nan 0.000 0.460 20 M N 4.986 124.453 119.600 -0.222 0.000 2.180 20 M HA 0.327 4.806 4.480 -0.001 0.000 0.350 20 M C -2.517 173.518 176.300 -0.443 0.000 1.125 20 M CA -1.946 52.951 55.300 -0.672 0.000 1.031 20 M CB 1.243 33.312 32.600 -0.886 0.000 1.623 20 M HN 0.182 nan 8.290 nan 0.000 0.451 21 P HA -0.067 nan 4.420 nan 0.000 0.263 21 P C 0.952 178.145 177.300 -0.178 0.000 1.195 21 P CA -0.164 62.810 63.100 -0.210 0.000 0.762 21 P CB 0.465 32.099 31.700 -0.110 0.000 0.799 22 V N 3.031 122.832 119.914 -0.188 0.000 2.469 22 V HA -0.120 4.000 4.120 -0.001 0.000 0.251 22 V C 0.899 176.640 176.094 -0.588 0.000 1.064 22 V CA 1.351 63.517 62.300 -0.223 0.000 1.066 22 V CB -0.710 31.119 31.823 0.010 0.000 0.667 22 V HN 0.337 nan 8.190 nan 0.000 0.461 23 V N 0.739 120.350 119.914 -0.505 0.000 2.555 23 V HA 0.918 5.037 4.120 -0.001 0.000 0.302 23 V C 0.268 176.166 176.094 -0.327 0.000 1.038 23 V CA 0.441 62.351 62.300 -0.651 0.000 0.887 23 V CB 1.068 32.685 31.823 -0.343 0.000 0.991 23 V HN 0.657 nan 8.190 nan 0.000 0.434 24 G N 4.743 113.320 108.800 -0.371 0.000 2.733 24 G HA2 0.610 4.569 3.960 -0.001 0.000 0.288 24 G HA3 0.610 4.569 3.960 -0.001 0.000 0.288 24 G C -1.347 173.445 174.900 -0.180 0.000 1.373 24 G CA -1.015 43.815 45.100 -0.451 0.000 0.895 24 G HN 0.846 nan 8.290 nan 0.000 0.479 25 M N 1.492 120.911 119.600 -0.301 0.000 2.129 25 M HA 0.638 5.118 4.480 -0.001 0.000 0.348 25 M C 0.477 176.739 176.300 -0.063 0.000 1.116 25 M CA -0.634 54.516 55.300 -0.250 0.000 1.022 25 M CB 0.865 33.168 32.600 -0.495 0.000 1.599 25 M HN 0.638 nan 8.290 nan 0.000 0.449 26 G N 2.106 110.899 108.800 -0.011 0.000 2.562 26 G HA2 0.509 4.468 3.960 -0.001 0.000 0.275 26 G HA3 0.509 4.468 3.960 -0.001 0.000 0.275 26 G C -0.275 174.664 174.900 0.065 0.000 1.196 26 G CA -0.147 44.970 45.100 0.027 0.000 0.908 26 G HN 1.026 nan 8.290 nan 0.000 0.524 27 S N -1.661 114.059 115.700 0.033 0.000 3.093 27 S HA 0.552 5.021 4.470 -0.001 0.000 0.251 27 S C 0.432 174.929 174.600 -0.172 0.000 0.905 27 S CA 0.287 58.525 58.200 0.064 0.000 1.124 27 S CB 0.017 63.365 63.200 0.246 0.000 1.124 27 S HN 1.163 nan 8.310 nan 0.000 0.574 28 A N 2.387 124.889 122.820 -0.530 0.000 2.351 28 A HA 0.703 5.023 4.320 -0.001 0.000 0.257 28 A C -2.573 174.776 177.584 -0.391 0.000 1.087 28 A CA -1.469 50.026 52.037 -0.904 0.000 0.798 28 A CB -0.653 17.729 19.000 -1.030 0.000 1.033 28 A HN 0.348 nan 8.150 nan 0.000 0.488 29 P HA 0.014 nan 4.420 nan 0.000 0.260 29 P C -0.891 176.353 177.300 -0.093 0.000 1.172 29 P CA 0.491 63.523 63.100 -0.114 0.000 0.760 29 P CB 0.362 32.023 31.700 -0.065 0.000 0.773 30 D N 3.339 123.698 120.400 -0.068 0.000 2.427 30 D HA 0.061 4.701 4.640 -0.001 0.000 0.226 30 D C 0.677 177.009 176.300 0.053 0.000 1.076 30 D CA -0.632 53.343 54.000 -0.041 0.000 0.849 30 D CB 0.208 40.929 40.800 -0.132 0.000 1.052 30 D HN 0.131 nan 8.370 nan 0.000 0.515 31 F N 3.285 123.207 119.950 -0.045 0.000 2.147 31 F HA -0.221 4.306 4.527 -0.001 0.000 0.301 31 F C 1.949 177.740 175.800 -0.014 0.000 1.084 31 F CA 2.092 60.080 58.000 -0.020 0.000 1.268 31 F CB -0.252 38.743 39.000 -0.008 0.000 1.009 31 F HN 0.407 nan 8.300 nan 0.000 0.486 32 T N -2.720 111.737 114.554 -0.163 0.000 3.223 32 T HA 0.235 4.584 4.350 -0.001 0.000 0.259 32 T C 0.128 174.746 174.700 -0.138 0.000 1.015 32 T CA -0.194 61.752 62.100 -0.257 0.000 0.908 32 T CB -1.265 67.516 68.868 -0.144 0.000 1.054 32 T HN 0.250 nan 8.240 nan 0.000 0.567 33 C N 1.808 121.049 119.300 -0.098 0.000 2.322 33 C HA 0.713 5.172 4.460 -0.001 0.000 0.324 33 C C 0.523 175.501 174.990 -0.021 0.000 1.284 33 C CA -0.657 58.333 59.018 -0.046 0.000 1.606 33 C CB 0.592 28.305 27.740 -0.045 0.000 2.251 33 C HN 0.380 nan 8.230 nan 0.000 0.502 34 K N 3.315 123.714 120.400 -0.002 0.000 2.564 34 K HA 0.206 4.525 4.320 -0.001 0.000 0.205 34 K C -0.028 176.593 176.600 0.034 0.000 1.053 34 K CA -0.167 56.124 56.287 0.006 0.000 1.072 34 K CB 0.414 32.904 32.500 -0.017 0.000 0.822 34 K HN 0.592 nan 8.250 nan 0.000 0.497 35 K N 1.446 121.892 120.400 0.077 0.000 2.168 35 K HA 0.062 4.382 4.320 -0.001 0.000 0.258 35 K C 0.054 176.693 176.600 0.065 0.000 1.010 35 K CA -0.191 56.148 56.287 0.087 0.000 0.929 35 K CB 0.538 33.133 32.500 0.160 0.000 0.998 35 K HN -0.043 nan 8.250 nan 0.000 0.479 36 D N 1.171 121.570 120.400 -0.002 0.000 2.338 36 D HA 0.001 4.640 4.640 -0.001 0.000 0.255 36 D C 0.086 176.293 176.300 -0.155 0.000 1.237 36 D CA 0.208 54.178 54.000 -0.049 0.000 0.883 36 D CB 0.877 41.646 40.800 -0.053 0.000 1.087 36 D HN 0.451 nan 8.370 nan 0.000 0.485 37 T N 3.901 118.365 114.554 -0.150 0.000 2.607 37 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 37 T C 1.811 176.308 174.700 -0.339 0.000 1.049 37 T CA 1.279 63.182 62.100 -0.328 0.000 1.162 37 T CB 0.007 68.825 68.868 -0.085 0.000 0.863 37 T HN 0.499 nan 8.240 nan 0.000 0.424 38 K N 0.681 120.968 120.400 -0.189 0.000 2.020 38 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 38 K C 1.901 178.397 176.600 -0.173 0.000 1.050 38 K CA 2.053 58.242 56.287 -0.164 0.000 0.929 38 K CB -0.233 32.203 32.500 -0.108 0.000 0.714 38 K HN 0.200 nan 8.250 nan 0.000 0.443 39 D N 0.207 120.516 120.400 -0.150 0.000 2.149 39 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 39 D C 1.771 177.981 176.300 -0.149 0.000 0.990 39 D CA 1.360 55.288 54.000 -0.120 0.000 0.839 39 D CB -0.245 40.503 40.800 -0.086 0.000 0.948 39 D HN 0.403 nan 8.370 nan 0.000 0.460 40 A N 0.944 123.609 122.820 -0.258 0.000 1.898 40 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 40 A C 2.154 179.599 177.584 -0.232 0.000 1.181 40 A CA 0.814 52.666 52.037 -0.308 0.000 0.620 40 A CB -0.421 18.143 19.000 -0.726 0.000 0.819 40 A HN 0.110 nan 8.150 nan 0.000 0.442 41 I N 0.078 120.489 120.570 -0.265 0.000 2.252 41 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 41 I C 2.404 178.470 176.117 -0.086 0.000 1.102 41 I CA 1.123 62.332 61.300 -0.152 0.000 1.385 41 I CB -1.168 36.669 38.000 -0.270 0.000 1.064 41 I HN 0.310 nan 8.210 nan 0.000 0.414 42 I N 0.641 121.149 120.570 -0.102 0.000 2.226 42 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 42 I C 2.573 178.698 176.117 0.013 0.000 1.100 42 I CA 1.328 62.598 61.300 -0.050 0.000 1.374 42 I CB -0.290 37.676 38.000 -0.057 0.000 1.057 42 I HN 0.187 nan 8.210 nan 0.000 0.413 43 E N 1.581 121.783 120.200 0.004 0.000 2.077 43 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 43 E C 2.082 178.748 176.600 0.110 0.000 0.989 43 E CA 1.784 58.210 56.400 0.044 0.000 0.800 43 E CB -0.190 29.524 29.700 0.023 0.000 0.746 43 E HN 0.412 nan 8.360 nan 0.000 0.452 44 A N 0.568 123.458 122.820 0.118 0.000 1.908 44 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 44 A C 2.405 180.227 177.584 0.396 0.000 1.181 44 A CA 1.620 53.792 52.037 0.224 0.000 0.627 44 A CB -0.754 18.275 19.000 0.049 0.000 0.818 44 A HN 0.376 nan 8.150 nan 0.000 0.445 45 I N -0.587 120.184 120.570 0.334 0.000 2.226 45 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 45 I C 2.410 178.647 176.117 0.200 0.000 1.100 45 I CA 1.614 63.098 61.300 0.306 0.000 1.374 45 I CB -0.267 37.840 38.000 0.179 0.000 1.057 45 I HN 0.299 nan 8.210 nan 0.000 0.413 46 K N 0.323 120.811 120.400 0.146 0.000 2.147 46 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 46 K C 2.001 178.672 176.600 0.118 0.000 1.049 46 K CA 1.135 57.486 56.287 0.107 0.000 0.936 46 K CB -0.105 32.442 32.500 0.077 0.000 0.722 46 K HN 0.443 nan 8.250 nan 0.000 0.446 47 Q N -1.096 118.804 119.800 0.167 0.000 2.432 47 Q HA 0.002 4.342 4.340 -0.001 0.000 0.205 47 Q C 1.007 177.073 176.000 0.109 0.000 0.945 47 Q CA 0.814 56.711 55.803 0.157 0.000 0.924 47 Q CB 0.758 29.633 28.738 0.230 0.000 1.016 47 Q HN 0.569 nan 8.270 nan 0.000 0.503 48 G N -0.595 108.282 108.800 0.128 0.000 2.367 48 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.181 48 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.181 48 G C -0.377 174.537 174.900 0.023 0.000 1.000 48 G CA -0.706 44.418 45.100 0.040 0.000 0.693 48 G HN 0.223 nan 8.290 nan 0.000 0.480 49 Y N 1.375 121.705 120.300 0.050 0.000 2.620 49 Y HA 0.452 5.001 4.550 -0.001 0.000 0.330 49 Y C 1.840 177.763 175.900 0.037 0.000 1.186 49 Y CA 0.579 58.648 58.100 -0.052 0.000 1.467 49 Y CB 0.664 39.040 38.460 -0.141 0.000 1.262 49 Y HN 0.035 nan 8.280 nan 0.000 0.550 50 R N 0.480 121.038 120.500 0.097 0.000 2.576 50 R HA 0.023 4.363 4.340 -0.001 0.000 0.237 50 R C -0.519 175.935 176.300 0.258 0.000 0.917 50 R CA -0.058 56.193 56.100 0.251 0.000 1.002 50 R CB 0.060 30.461 30.300 0.168 0.000 1.428 50 R HN 0.533 nan 8.270 nan 0.000 0.603 51 H N 0.590 119.585 119.070 -0.126 0.000 2.594 51 H HA 0.416 4.972 4.556 -0.001 0.000 0.304 51 H C -1.197 173.933 175.328 -0.330 0.000 1.068 51 H CA -1.008 55.007 56.048 -0.056 0.000 1.308 51 H CB -0.242 29.432 29.762 -0.148 0.000 1.409 51 H HN -0.223 nan 8.280 nan 0.000 0.460 52 F N 3.094 123.339 119.950 0.492 0.000 2.507 52 F HA 0.204 4.731 4.527 -0.001 0.000 0.325 52 F C 0.079 176.048 175.800 0.283 0.000 1.116 52 F CA -0.910 57.241 58.000 0.252 0.000 0.930 52 F CB 1.747 40.843 39.000 0.161 0.000 1.146 52 F HN 0.497 nan 8.300 nan 0.000 0.447 53 D N 1.605 122.185 120.400 0.299 0.000 2.308 53 D HA 0.538 5.177 4.640 -0.001 0.000 0.242 53 D C -0.503 175.972 176.300 0.291 0.000 1.059 53 D CA 0.052 54.218 54.000 0.276 0.000 0.830 53 D CB 1.465 42.371 40.800 0.177 0.000 1.161 53 D HN 0.563 nan 8.370 nan 0.000 0.494 54 T N 1.567 116.275 114.554 0.255 0.000 2.654 54 T HA 0.879 5.229 4.350 -0.001 0.000 0.289 54 T C -1.809 172.845 174.700 -0.077 0.000 1.062 54 T CA -0.242 62.014 62.100 0.258 0.000 1.041 54 T CB 1.144 70.119 68.868 0.179 0.000 1.417 54 T HN 0.576 nan 8.240 nan 0.000 0.510 55 A N -0.383 122.204 122.820 -0.388 0.000 2.599 55 A HA 0.757 5.076 4.320 -0.001 0.000 0.294 55 A C 0.728 178.045 177.584 -0.444 0.000 1.055 55 A CA 0.189 51.845 52.037 -0.636 0.000 0.683 55 A CB 0.297 18.457 19.000 -1.401 0.000 1.278 55 A HN 1.286 nan 8.150 nan 0.000 0.412 56 A N 0.543 123.207 122.820 -0.259 0.000 1.978 56 A HA 0.221 4.540 4.320 -0.001 0.000 0.220 56 A C 2.090 179.361 177.584 -0.522 0.000 1.170 56 A CA 2.702 54.587 52.037 -0.252 0.000 0.636 56 A CB -0.699 18.235 19.000 -0.109 0.000 0.810 56 A HN 2.168 nan 8.150 nan 0.000 0.448 57 A N -1.792 120.618 122.820 -0.683 0.000 2.167 57 A HA 0.131 4.451 4.320 -0.001 0.000 0.214 57 A C 1.796 179.091 177.584 -0.481 0.000 1.151 57 A CA 0.877 52.249 52.037 -1.109 0.000 0.735 57 A CB -0.545 17.644 19.000 -1.351 0.000 0.802 57 A HN 0.544 nan 8.150 nan 0.000 0.467 58 Y N -0.781 119.352 120.300 -0.278 0.000 2.395 58 Y HA 0.237 4.786 4.550 -0.001 0.000 0.293 58 Y C 2.154 177.986 175.900 -0.114 0.000 1.123 58 Y CA 0.031 58.039 58.100 -0.154 0.000 1.227 58 Y CB -0.862 37.557 38.460 -0.068 0.000 1.012 58 Y HN 0.445 nan 8.280 nan 0.000 0.552 59 G N -0.554 108.250 108.800 0.007 0.000 2.159 59 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.256 59 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.256 59 G C 1.108 176.034 174.900 0.044 0.000 0.977 59 G CA 0.799 45.903 45.100 0.006 0.000 0.652 59 G HN 0.493 nan 8.290 nan 0.000 0.531 60 S N -0.943 114.809 115.700 0.087 0.000 2.524 60 S HA 0.286 4.756 4.470 -0.001 0.000 0.215 60 S C 1.407 176.041 174.600 0.056 0.000 0.986 60 S CA 0.811 59.068 58.200 0.094 0.000 0.911 60 S CB 0.304 63.603 63.200 0.164 0.000 0.805 60 S HN 0.519 nan 8.310 nan 0.000 0.501 61 E N 1.686 121.901 120.200 0.026 0.000 2.097 61 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 61 E C 2.025 178.613 176.600 -0.020 0.000 1.000 61 E CA 1.582 57.981 56.400 -0.002 0.000 0.804 61 E CB -0.204 29.478 29.700 -0.029 0.000 0.740 61 E HN 0.646 nan 8.360 nan 0.000 0.454 62 Q N 0.729 120.518 119.800 -0.019 0.000 2.002 62 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 62 Q C 2.067 178.046 176.000 -0.036 0.000 0.988 62 Q CA 2.085 57.872 55.803 -0.027 0.000 0.843 62 Q CB -0.312 28.415 28.738 -0.019 0.000 0.908 62 Q HN 0.248 nan 8.270 nan 0.000 0.420 63 A N 0.212 123.015 122.820 -0.028 0.000 1.902 63 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 63 A C 2.039 179.577 177.584 -0.077 0.000 1.181 63 A CA 1.520 53.528 52.037 -0.047 0.000 0.623 63 A CB -0.963 18.015 19.000 -0.036 0.000 0.818 63 A HN 0.524 nan 8.150 nan 0.000 0.443 64 L N 0.224 121.409 121.223 -0.063 0.000 2.012 64 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 64 L C 2.360 179.146 176.870 -0.140 0.000 1.073 64 L CA 2.522 57.298 54.840 -0.107 0.000 0.748 64 L CB -1.167 40.864 42.059 -0.047 0.000 0.891 64 L HN 0.282 nan 8.230 nan 0.000 0.431 65 G N -1.236 107.505 108.800 -0.098 0.000 2.422 65 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 65 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 65 G C 1.432 176.272 174.900 -0.100 0.000 1.146 65 G CA 0.795 45.835 45.100 -0.100 0.000 0.769 65 G HN 0.566 nan 8.290 nan 0.000 0.547 66 E N 0.495 120.643 120.200 -0.088 0.000 2.106 66 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 66 E C 2.911 179.453 176.600 -0.097 0.000 0.984 66 E CA 0.701 57.054 56.400 -0.079 0.000 0.806 66 E CB -0.146 29.515 29.700 -0.066 0.000 0.750 66 E HN 0.426 nan 8.360 nan 0.000 0.458 67 A N 1.321 124.064 122.820 -0.129 0.000 1.873 67 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 67 A C 2.207 179.690 177.584 -0.169 0.000 1.186 67 A CA 0.939 52.883 52.037 -0.156 0.000 0.616 67 A CB -0.597 18.278 19.000 -0.210 0.000 0.823 67 A HN 0.106 nan 8.150 nan 0.000 0.442 68 L N -0.573 120.529 121.223 -0.201 0.000 2.017 68 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 68 L C 2.659 179.461 176.870 -0.113 0.000 1.073 68 L CA 2.020 56.748 54.840 -0.186 0.000 0.745 68 L CB -0.585 41.355 42.059 -0.197 0.000 0.894 68 L HN 0.481 nan 8.230 nan 0.000 0.432 69 K N 0.615 120.956 120.400 -0.098 0.000 2.032 69 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 69 K C 2.093 178.660 176.600 -0.056 0.000 1.048 69 K CA 1.976 58.222 56.287 -0.068 0.000 0.927 69 K CB -0.050 32.413 32.500 -0.062 0.000 0.712 69 K HN 0.268 nan 8.250 nan 0.000 0.441 70 E N -0.254 119.909 120.200 -0.061 0.000 2.077 70 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 70 E C 1.797 178.372 176.600 -0.042 0.000 0.989 70 E CA 1.041 57.412 56.400 -0.048 0.000 0.800 70 E CB -0.148 29.521 29.700 -0.052 0.000 0.746 70 E HN 0.438 nan 8.360 nan 0.000 0.452 71 A N 1.004 123.793 122.820 -0.053 0.000 1.908 71 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 71 A C 2.150 179.722 177.584 -0.021 0.000 1.181 71 A CA 1.388 53.403 52.037 -0.036 0.000 0.627 71 A CB -0.609 18.361 19.000 -0.049 0.000 0.818 71 A HN 0.354 nan 8.150 nan 0.000 0.445 72 I N -0.467 120.087 120.570 -0.027 0.000 2.315 72 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 72 I C 2.305 178.416 176.117 -0.010 0.000 1.117 72 I CA 1.029 62.320 61.300 -0.014 0.000 1.404 72 I CB -0.326 37.662 38.000 -0.019 0.000 1.071 72 I HN 0.305 nan 8.210 nan 0.000 0.419 73 E N 0.605 120.795 120.200 -0.017 0.000 2.106 73 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 73 E C 2.011 178.606 176.600 -0.009 0.000 0.984 73 E CA 1.099 57.492 56.400 -0.013 0.000 0.806 73 E CB -0.170 29.520 29.700 -0.017 0.000 0.750 73 E HN 0.339 nan 8.360 nan 0.000 0.458 74 L N -0.234 120.984 121.223 -0.009 0.000 2.610 74 L HA 0.132 4.472 4.340 -0.001 0.000 0.232 74 L C 1.460 178.331 176.870 0.001 0.000 1.149 74 L CA 1.018 55.855 54.840 -0.005 0.000 0.872 74 L CB -0.626 41.429 42.059 -0.006 0.000 0.992 74 L HN 0.247 nan 8.230 nan 0.000 0.447 75 G N -1.184 107.617 108.800 0.003 0.000 2.143 75 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 75 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 75 G C 0.839 175.747 174.900 0.015 0.000 0.991 75 G CA 0.441 45.546 45.100 0.009 0.000 0.689 75 G HN 0.260 nan 8.290 nan 0.000 0.522 76 L N -0.972 120.261 121.223 0.016 0.000 2.240 76 L HA 0.552 4.892 4.340 -0.001 0.000 0.211 76 L C 1.487 178.380 176.870 0.038 0.000 1.106 76 L CA 1.584 56.439 54.840 0.026 0.000 0.793 76 L CB -0.039 42.035 42.059 0.025 0.000 0.927 76 L HN 0.586 nan 8.230 nan 0.000 0.446 77 V N -2.406 117.529 119.914 0.034 0.000 3.300 77 V HA 0.529 4.648 4.120 -0.001 0.000 0.289 77 V C -1.223 174.893 176.094 0.036 0.000 1.533 77 V CA -0.260 62.068 62.300 0.046 0.000 1.059 77 V CB 2.341 34.206 31.823 0.071 0.000 1.161 77 V HN 0.228 nan 8.190 nan 0.000 0.462 78 T N 0.657 115.237 114.554 0.044 0.000 2.912 78 T HA 0.533 4.882 4.350 -0.001 0.000 0.288 78 T C 0.673 175.403 174.700 0.049 0.000 1.030 78 T CA -0.119 62.005 62.100 0.039 0.000 1.020 78 T CB 1.788 70.680 68.868 0.040 0.000 1.056 78 T HN 0.865 nan 8.240 nan 0.000 0.480 79 R N 0.897 121.423 120.500 0.044 0.000 2.117 79 R HA -0.147 4.193 4.340 -0.001 0.000 0.243 79 R C 1.801 178.157 176.300 0.093 0.000 1.143 79 R CA 2.089 58.217 56.100 0.046 0.000 0.968 79 R CB -1.080 29.253 30.300 0.055 0.000 0.863 79 R HN 0.868 nan 8.270 nan 0.000 0.444 80 D N -0.297 120.166 120.400 0.104 0.000 2.218 80 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 80 D C 0.451 176.812 176.300 0.102 0.000 0.976 80 D CA 1.165 55.232 54.000 0.112 0.000 0.853 80 D CB -0.024 40.820 40.800 0.073 0.000 0.939 80 D HN 0.289 nan 8.370 nan 0.000 0.481 81 D N -0.065 120.391 120.400 0.092 0.000 2.317 81 D HA 0.039 4.678 4.640 -0.001 0.000 0.211 81 D C 0.730 177.115 176.300 0.142 0.000 0.966 81 D CA 0.159 54.219 54.000 0.101 0.000 0.876 81 D CB 0.435 41.288 40.800 0.088 0.000 0.927 81 D HN 0.314 nan 8.370 nan 0.000 0.519 82 L N 0.031 121.341 121.223 0.146 0.000 2.399 82 L HA 0.291 4.630 4.340 -0.001 0.000 0.266 82 L C -0.370 176.621 176.870 0.201 0.000 1.114 82 L CA -0.669 54.292 54.840 0.201 0.000 0.804 82 L CB 0.923 43.071 42.059 0.149 0.000 1.146 82 L HN -0.192 nan 8.230 nan 0.000 0.451 83 F N 2.559 122.584 119.950 0.125 0.000 2.513 83 F HA 0.510 5.036 4.527 -0.001 0.000 0.358 83 F C -0.787 175.084 175.800 0.119 0.000 1.118 83 F CA -0.617 57.408 58.000 0.041 0.000 1.037 83 F CB 1.174 40.109 39.000 -0.109 0.000 1.276 83 F HN -0.030 nan 8.300 nan 0.000 0.446 84 V N 4.659 124.560 119.914 -0.022 0.000 2.417 84 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 84 V C -0.134 175.987 176.094 0.045 0.000 1.024 84 V CA -0.451 61.914 62.300 0.107 0.000 0.861 84 V CB 1.791 33.604 31.823 -0.017 0.000 0.985 84 V HN 0.743 nan 8.190 nan 0.000 0.436 85 T N 3.499 118.190 114.554 0.228 0.000 2.829 85 T HA 0.636 4.986 4.350 -0.001 0.000 0.280 85 T C -0.291 174.508 174.700 0.164 0.000 0.999 85 T CA -0.342 61.886 62.100 0.214 0.000 0.983 85 T CB 1.790 70.862 68.868 0.341 0.000 0.968 85 T HN 0.696 nan 8.240 nan 0.000 0.446 86 S N 1.603 117.400 115.700 0.160 0.000 2.732 86 S HA 0.768 5.237 4.470 -0.001 0.000 0.293 86 S C -1.633 173.025 174.600 0.097 0.000 1.159 86 S CA -0.873 57.399 58.200 0.119 0.000 0.847 86 S CB 1.139 64.421 63.200 0.138 0.000 1.169 86 S HN 0.629 nan 8.310 nan 0.000 0.501 87 K N 0.907 121.286 120.400 -0.035 0.000 2.469 87 K HA 0.483 4.803 4.320 -0.001 0.000 0.254 87 K C -1.668 174.867 176.600 -0.108 0.000 0.939 87 K CA -0.855 55.287 56.287 -0.241 0.000 0.812 87 K CB 1.867 34.103 32.500 -0.440 0.000 1.301 87 K HN 0.404 nan 8.250 nan 0.000 0.433 88 L N 2.953 123.987 121.223 -0.316 0.000 2.315 88 L HA 0.239 4.579 4.340 -0.001 0.000 0.283 88 L C -0.367 176.615 176.870 0.187 0.000 1.089 88 L CA -0.039 54.779 54.840 -0.036 0.000 0.833 88 L CB 0.193 42.144 42.059 -0.181 0.000 1.170 88 L HN 0.636 nan 8.230 nan 0.000 0.442 89 W N 5.638 126.978 121.300 0.065 0.000 2.126 89 W HA 0.151 4.810 4.660 -0.001 0.000 0.346 89 W C 0.918 177.487 176.519 0.083 0.000 1.279 89 W CA -0.764 56.643 57.345 0.102 0.000 1.259 89 W CB 1.144 30.633 29.460 0.047 0.000 1.133 89 W HN 0.468 nan 8.180 nan 0.000 0.592 90 V N 2.732 121.960 119.914 -1.142 0.000 2.370 90 V HA -0.378 3.742 4.120 -0.001 0.000 0.252 90 V C 2.426 178.252 176.094 -0.447 0.000 1.068 90 V CA 3.064 64.833 62.300 -0.885 0.000 1.061 90 V CB -1.606 29.517 31.823 -1.166 0.000 0.656 90 V HN 0.827 nan 8.190 nan 0.000 0.455 91 T N -2.018 112.408 114.554 -0.214 0.000 2.962 91 T HA -0.123 4.226 4.350 -0.001 0.000 0.270 91 T C 1.307 176.145 174.700 0.229 0.000 1.088 91 T CA 1.283 63.473 62.100 0.150 0.000 1.127 91 T CB -0.182 68.910 68.868 0.373 0.000 0.883 91 T HN 0.504 nan 8.240 nan 0.000 0.493 92 E N 1.020 121.316 120.200 0.161 0.000 2.501 92 E HA 0.179 4.528 4.350 -0.001 0.000 0.201 92 E C 0.254 176.899 176.600 0.075 0.000 1.016 92 E CA -0.191 56.337 56.400 0.213 0.000 0.920 92 E CB -0.399 29.432 29.700 0.220 0.000 1.023 92 E HN 0.663 nan 8.360 nan 0.000 0.474 93 N N 1.933 120.518 118.700 -0.192 0.000 3.210 93 N HA -0.031 4.709 4.740 -0.001 0.000 0.314 93 N C -0.740 174.537 175.510 -0.388 0.000 1.291 93 N CA 0.126 53.032 53.050 -0.239 0.000 1.202 93 N CB -0.001 38.273 38.487 -0.354 0.000 1.475 93 N HN 0.061 nan 8.380 nan 0.000 0.554 94 H N -0.755 118.390 119.070 0.125 0.000 2.717 94 H HA 0.179 4.735 4.556 -0.001 0.000 0.366 94 H C -1.839 173.505 175.328 0.026 0.000 1.132 94 H CA -1.689 54.412 56.048 0.088 0.000 1.180 94 H CB 1.961 31.763 29.762 0.067 0.000 1.678 94 H HN 0.092 nan 8.280 nan 0.000 0.537 95 P HA -0.225 nan 4.420 nan 0.000 0.221 95 P C 0.543 177.747 177.300 -0.160 0.000 1.160 95 P CA 2.012 65.011 63.100 -0.167 0.000 0.933 95 P CB 0.110 31.551 31.700 -0.432 0.000 0.793 96 H N -2.469 116.678 119.070 0.129 0.000 2.539 96 H HA 0.202 4.757 4.556 -0.001 0.000 0.267 96 H C 1.440 176.833 175.328 0.108 0.000 0.982 96 H CA -0.033 56.073 56.048 0.097 0.000 1.146 96 H CB -0.367 29.438 29.762 0.072 0.000 1.382 96 H HN 0.120 nan 8.280 nan 0.000 0.577 97 L N -0.363 120.980 121.223 0.200 0.000 2.664 97 L HA 0.076 4.415 4.340 -0.001 0.000 0.233 97 L C 1.531 178.505 176.870 0.173 0.000 1.113 97 L CA -0.007 54.947 54.840 0.190 0.000 0.896 97 L CB 0.386 42.584 42.059 0.233 0.000 1.163 97 L HN 0.184 nan 8.230 nan 0.000 0.497 98 V N 0.739 120.750 119.914 0.163 0.000 2.237 98 V HA -0.304 3.815 4.120 -0.001 0.000 0.245 98 V C 2.346 178.537 176.094 0.162 0.000 1.046 98 V CA 2.023 64.430 62.300 0.179 0.000 1.007 98 V CB -0.202 31.715 31.823 0.156 0.000 0.638 98 V HN 0.293 nan 8.190 nan 0.000 0.445 99 I N 0.009 120.644 120.570 0.107 0.000 2.179 99 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 99 I C -0.150 175.991 176.117 0.040 0.000 1.088 99 I CA 1.721 63.051 61.300 0.051 0.000 1.357 99 I CB -1.552 36.470 38.000 0.037 0.000 1.051 99 I HN 0.357 nan 8.210 nan 0.000 0.409 100 P HA -0.176 nan 4.420 nan 0.000 0.216 100 P C 1.489 178.825 177.300 0.059 0.000 1.150 100 P CA 1.822 64.957 63.100 0.057 0.000 0.837 100 P CB -0.010 31.737 31.700 0.078 0.000 0.786 101 A N -0.742 122.139 122.820 0.101 0.000 1.902 101 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 101 A C 2.103 179.735 177.584 0.080 0.000 1.181 101 A CA 1.403 53.516 52.037 0.128 0.000 0.623 101 A CB -1.618 17.507 19.000 0.209 0.000 0.818 101 A HN 0.162 nan 8.150 nan 0.000 0.443 102 L N -0.164 121.060 121.223 0.001 0.000 2.056 102 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 102 L C 2.360 179.114 176.870 -0.193 0.000 1.078 102 L CA 2.253 56.916 54.840 -0.294 0.000 0.749 102 L CB -0.812 40.928 42.059 -0.532 0.000 0.901 102 L HN 0.496 nan 8.230 nan 0.000 0.433 103 Q N -0.551 119.189 119.800 -0.100 0.000 2.124 103 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 103 Q C 2.223 178.194 176.000 -0.049 0.000 0.977 103 Q CA 1.884 57.646 55.803 -0.069 0.000 0.850 103 Q CB -0.182 28.535 28.738 -0.035 0.000 0.901 103 Q HN 0.529 nan 8.270 nan 0.000 0.429 104 K N 0.041 120.426 120.400 -0.025 0.000 2.057 104 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 104 K C 2.147 178.731 176.600 -0.027 0.000 1.050 104 K CA 1.324 57.604 56.287 -0.011 0.000 0.935 104 K CB 0.048 32.557 32.500 0.016 0.000 0.715 104 K HN -0.012 nan 8.250 nan 0.000 0.439 105 S N 1.284 116.963 115.700 -0.035 0.000 2.368 105 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 105 S C 1.834 176.393 174.600 -0.069 0.000 1.030 105 S CA 1.109 59.284 58.200 -0.043 0.000 0.999 105 S CB -0.197 62.987 63.200 -0.026 0.000 0.844 105 S HN 0.261 nan 8.310 nan 0.000 0.459 106 L N 1.188 122.353 121.223 -0.097 0.000 2.046 106 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 106 L C 2.545 179.373 176.870 -0.070 0.000 1.077 106 L CA 1.339 56.120 54.840 -0.098 0.000 0.747 106 L CB -0.419 41.577 42.059 -0.106 0.000 0.896 106 L HN 0.286 nan 8.230 nan 0.000 0.432 107 K N -0.334 120.034 120.400 -0.054 0.000 2.026 107 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 107 K C 2.010 178.587 176.600 -0.039 0.000 1.048 107 K CA 1.867 58.130 56.287 -0.040 0.000 0.929 107 K CB -0.036 32.447 32.500 -0.028 0.000 0.713 107 K HN 0.188 nan 8.250 nan 0.000 0.439 108 T N 1.634 116.165 114.554 -0.039 0.000 2.746 108 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 108 T C 1.672 176.345 174.700 -0.045 0.000 1.039 108 T CA 1.294 63.372 62.100 -0.037 0.000 1.142 108 T CB -0.089 68.758 68.868 -0.036 0.000 0.866 108 T HN 0.171 nan 8.240 nan 0.000 0.444 109 L N 0.494 121.683 121.223 -0.056 0.000 2.478 109 L HA 0.078 4.418 4.340 -0.001 0.000 0.223 109 L C 0.836 177.661 176.870 -0.075 0.000 1.140 109 L CA 0.509 55.308 54.840 -0.067 0.000 0.842 109 L CB -0.489 41.523 42.059 -0.079 0.000 0.953 109 L HN 0.343 nan 8.230 nan 0.000 0.452 110 Q N 0.017 119.778 119.800 -0.065 0.000 2.478 110 Q HA -0.187 4.153 4.340 -0.001 0.000 0.286 110 Q C -0.646 175.310 176.000 -0.074 0.000 1.299 110 Q CA 0.437 56.204 55.803 -0.060 0.000 0.826 110 Q CB -1.824 26.881 28.738 -0.055 0.000 1.199 110 Q HN 0.450 nan 8.270 nan 0.000 0.451 111 L N -0.768 120.401 121.223 -0.091 0.000 2.319 111 L HA 0.380 4.720 4.340 -0.001 0.000 0.267 111 L C 0.916 177.734 176.870 -0.086 0.000 1.011 111 L CA -0.900 53.866 54.840 -0.123 0.000 0.818 111 L CB 1.252 43.191 42.059 -0.200 0.000 1.316 111 L HN -0.049 nan 8.230 nan 0.000 0.432 112 D N -0.135 120.237 120.400 -0.047 0.000 2.301 112 D HA 0.042 4.682 4.640 -0.001 0.000 0.206 112 D C -0.601 175.769 176.300 0.116 0.000 0.979 112 D CA 1.214 55.245 54.000 0.053 0.000 0.874 112 D CB 0.506 41.388 40.800 0.136 0.000 0.968 112 D HN 0.413 nan 8.370 nan 0.000 0.510 113 Y N -1.506 118.742 120.300 -0.086 0.000 2.624 113 Y HA 0.539 5.088 4.550 -0.001 0.000 0.334 113 Y C -1.681 174.148 175.900 -0.117 0.000 1.155 113 Y CA -1.351 56.685 58.100 -0.106 0.000 1.046 113 Y CB 0.641 39.042 38.460 -0.099 0.000 1.316 113 Y HN -0.347 nan 8.280 nan 0.000 0.457 114 L N 2.424 123.570 121.223 -0.128 0.000 2.334 114 L HA 0.418 4.757 4.340 -0.001 0.000 0.272 114 L C 0.246 177.052 176.870 -0.108 0.000 1.020 114 L CA -0.756 53.962 54.840 -0.203 0.000 0.812 114 L CB 1.661 43.646 42.059 -0.123 0.000 1.264 114 L HN 0.835 nan 8.230 nan 0.000 0.439 115 D N 0.826 121.055 120.400 -0.285 0.000 2.213 115 D HA 0.081 4.720 4.640 -0.001 0.000 0.205 115 D C -0.151 175.935 176.300 -0.356 0.000 0.961 115 D CA 1.150 54.880 54.000 -0.449 0.000 0.853 115 D CB 0.877 40.963 40.800 -1.190 0.000 0.967 115 D HN 0.066 nan 8.370 nan 0.000 0.496 116 L N -0.103 121.005 121.223 -0.193 0.000 2.482 116 L HA 0.365 4.704 4.340 -0.001 0.000 0.263 116 L C -2.078 174.894 176.870 0.170 0.000 0.957 116 L CA -0.921 53.949 54.840 0.049 0.000 0.836 116 L CB 2.303 44.488 42.059 0.210 0.000 1.324 116 L HN -0.231 nan 8.230 nan 0.000 0.406 117 Y N 4.826 125.134 120.300 0.012 0.000 2.373 117 Y HA 0.767 5.316 4.550 -0.001 0.000 0.336 117 Y C -1.646 174.275 175.900 0.036 0.000 0.979 117 Y CA -1.123 56.981 58.100 0.007 0.000 1.080 117 Y CB 1.533 39.982 38.460 -0.018 0.000 1.190 117 Y HN 0.574 nan 8.280 nan 0.000 0.446 118 L N 6.545 127.615 121.223 -0.255 0.000 2.342 118 L HA 0.562 4.901 4.340 -0.001 0.000 0.271 118 L C -0.512 176.169 176.870 -0.315 0.000 1.008 118 L CA -1.135 53.582 54.840 -0.204 0.000 0.818 118 L CB 2.348 44.347 42.059 -0.100 0.000 1.296 118 L HN 0.523 nan 8.230 nan 0.000 0.427 119 I N 1.555 122.050 120.570 -0.124 0.000 2.436 119 I HA -0.020 4.149 4.170 -0.001 0.000 0.289 119 I C 1.295 177.430 176.117 0.031 0.000 1.083 119 I CA 0.163 61.446 61.300 -0.027 0.000 1.372 119 I CB 0.699 38.789 38.000 0.150 0.000 1.408 119 I HN 0.716 nan 8.210 nan 0.000 0.516 120 H N 5.701 124.729 119.070 -0.070 0.000 2.353 120 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 120 H C -0.382 174.779 175.328 -0.278 0.000 1.090 120 H CA 1.289 57.278 56.048 -0.099 0.000 1.327 120 H CB 0.427 30.268 29.762 0.132 0.000 1.383 120 H HN 0.533 nan 8.280 nan 0.000 0.508 121 W N -1.055 120.293 121.300 0.079 0.000 3.167 121 W HA 0.277 4.937 4.660 -0.001 0.000 0.324 121 W C -2.278 174.087 176.519 -0.256 0.000 1.230 121 W CA -2.220 55.092 57.345 -0.055 0.000 1.184 121 W CB 1.288 30.593 29.460 -0.258 0.000 1.414 121 W HN -0.138 nan 8.180 nan 0.000 0.551 122 P HA 0.202 nan 4.420 nan 0.000 0.220 122 P C -0.762 176.203 177.300 -0.559 0.000 1.778 122 P CA 0.651 63.431 63.100 -0.534 0.000 0.912 122 P CB 0.161 31.418 31.700 -0.738 0.000 1.861 123 L N -0.746 120.068 121.223 -0.681 0.000 2.469 123 L HA 0.528 4.868 4.340 -0.001 0.000 0.256 123 L C -0.080 176.453 176.870 -0.563 0.000 1.006 123 L CA -0.647 53.894 54.840 -0.498 0.000 0.832 123 L CB 2.332 44.166 42.059 -0.376 0.000 1.421 123 L HN -0.188 nan 8.230 nan 0.000 0.410 124 S N 0.111 115.609 115.700 -0.335 0.000 2.548 124 S HA 0.845 5.314 4.470 -0.001 0.000 0.286 124 S C -0.857 173.663 174.600 -0.132 0.000 1.098 124 S CA -0.666 57.356 58.200 -0.297 0.000 0.930 124 S CB 2.146 65.232 63.200 -0.191 0.000 1.070 124 S HN 0.750 nan 8.310 nan 0.000 0.480 125 S N 1.374 117.042 115.700 -0.053 0.000 2.705 125 S HA 0.511 4.981 4.470 -0.001 0.000 0.280 125 S C -1.529 173.180 174.600 0.180 0.000 1.174 125 S CA -1.063 57.160 58.200 0.039 0.000 0.823 125 S CB 0.664 63.837 63.200 -0.046 0.000 1.162 125 S HN 0.449 nan 8.310 nan 0.000 0.487 126 Q N 2.503 122.371 119.800 0.113 0.000 2.478 126 Q HA 0.157 4.497 4.340 -0.001 0.000 0.323 126 Q C -2.051 174.040 176.000 0.153 0.000 1.087 126 Q CA -0.423 55.443 55.803 0.105 0.000 1.056 126 Q CB -0.239 28.538 28.738 0.067 0.000 1.018 126 Q HN 0.494 nan 8.270 nan 0.000 0.387 127 P HA 0.089 nan 4.420 nan 0.000 0.274 127 P C 0.503 177.883 177.300 0.134 0.000 1.237 127 P CA 0.370 63.565 63.100 0.158 0.000 0.793 127 P CB 0.892 32.628 31.700 0.059 0.000 0.977 128 G N 0.207 109.104 108.800 0.161 0.000 2.175 128 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 128 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 128 G C 0.030 175.019 174.900 0.148 0.000 0.982 128 G CA 0.509 45.690 45.100 0.136 0.000 0.641 128 G HN 0.834 nan 8.290 nan 0.000 0.527 129 K N -0.585 119.931 120.400 0.193 0.000 2.571 129 K HA 0.521 4.841 4.320 -0.001 0.000 0.252 129 K C -1.441 175.342 176.600 0.304 0.000 0.956 129 K CA -1.066 55.342 56.287 0.202 0.000 0.822 129 K CB 0.975 33.555 32.500 0.133 0.000 1.286 129 K HN 0.139 nan 8.250 nan 0.000 0.439 130 F N 2.998 123.024 119.950 0.126 0.000 2.445 130 F HA 0.416 4.943 4.527 -0.001 0.000 0.359 130 F C -0.914 174.961 175.800 0.124 0.000 1.101 130 F CA 0.025 58.102 58.000 0.128 0.000 1.177 130 F CB 1.005 40.004 39.000 -0.000 0.000 1.110 130 F HN 0.345 nan 8.300 nan 0.000 0.522 131 S N 7.325 122.884 115.700 -0.234 0.000 2.672 131 S HA 0.531 5.001 4.470 -0.001 0.000 0.291 131 S C -1.524 172.898 174.600 -0.297 0.000 1.145 131 S CA -0.469 57.567 58.200 -0.274 0.000 1.013 131 S CB 1.069 64.230 63.200 -0.065 0.000 1.017 131 S HN 0.523 nan 8.310 nan 0.000 0.487 132 F N 4.995 124.628 119.950 -0.528 0.000 2.547 132 F HA 0.620 5.146 4.527 -0.001 0.000 0.316 132 F C -2.113 173.572 175.800 -0.192 0.000 1.121 132 F CA -1.486 56.312 58.000 -0.337 0.000 0.911 132 F CB 1.188 39.925 39.000 -0.439 0.000 1.179 132 F HN 0.401 nan 8.300 nan 0.000 0.443 133 P HA 0.349 nan 4.420 nan 0.000 0.275 133 P C -0.685 176.313 177.300 -0.503 0.000 1.266 133 P CA -0.318 62.103 63.100 -1.132 0.000 0.793 133 P CB 1.228 32.419 31.700 -0.848 0.000 1.074 134 I N 1.072 121.403 120.570 -0.399 0.000 2.396 134 I HA 0.065 4.235 4.170 -0.001 0.000 0.289 134 I C 0.399 176.399 176.117 -0.195 0.000 1.056 134 I CA -0.309 60.876 61.300 -0.193 0.000 1.365 134 I CB 0.216 38.123 38.000 -0.154 0.000 1.407 134 I HN 0.167 nan 8.210 nan 0.000 0.509 135 D N 5.667 125.984 120.400 -0.137 0.000 2.383 135 D HA 0.016 4.656 4.640 -0.001 0.000 0.252 135 D C 1.412 177.647 176.300 -0.108 0.000 1.166 135 D CA -0.064 53.865 54.000 -0.118 0.000 0.879 135 D CB 1.807 42.556 40.800 -0.084 0.000 1.164 135 D HN 0.431 nan 8.370 nan 0.000 0.462 136 V N 1.635 121.481 119.914 -0.112 0.000 2.568 136 V HA -0.250 3.869 4.120 -0.001 0.000 0.253 136 V C 1.952 178.002 176.094 -0.074 0.000 1.072 136 V CA 1.850 64.088 62.300 -0.103 0.000 1.084 136 V CB -0.979 30.785 31.823 -0.098 0.000 0.676 136 V HN 0.542 nan 8.190 nan 0.000 0.469 137 A N 0.143 122.927 122.820 -0.061 0.000 2.067 137 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 137 A C 1.761 179.326 177.584 -0.032 0.000 1.158 137 A CA 1.640 53.652 52.037 -0.042 0.000 0.661 137 A CB -0.575 18.403 19.000 -0.037 0.000 0.801 137 A HN 0.585 nan 8.150 nan 0.000 0.452 138 D N -0.469 119.908 120.400 -0.037 0.000 2.339 138 D HA 0.178 4.817 4.640 -0.001 0.000 0.217 138 D C 0.420 176.711 176.300 -0.016 0.000 1.050 138 D CA 0.053 54.043 54.000 -0.018 0.000 0.856 138 D CB -0.018 40.775 40.800 -0.012 0.000 0.922 138 D HN 0.386 nan 8.370 nan 0.000 0.518 139 L N 0.663 121.863 121.223 -0.039 0.000 2.467 139 L HA 0.240 4.580 4.340 -0.001 0.000 0.270 139 L C 0.282 177.153 176.870 0.001 0.000 1.205 139 L CA 0.080 54.895 54.840 -0.043 0.000 0.828 139 L CB 0.653 42.667 42.059 -0.075 0.000 1.101 139 L HN -0.217 nan 8.230 nan 0.000 0.479 140 L N 1.914 123.156 121.223 0.032 0.000 2.376 140 L HA 0.487 4.826 4.340 -0.001 0.000 0.258 140 L C -2.405 174.522 176.870 0.094 0.000 1.013 140 L CA -2.038 52.850 54.840 0.081 0.000 0.822 140 L CB 2.172 44.328 42.059 0.163 0.000 1.388 140 L HN 0.333 nan 8.230 nan 0.000 0.413 141 P HA -0.021 nan 4.420 nan 0.000 0.264 141 P C -1.028 176.383 177.300 0.184 0.000 1.193 141 P CA 0.070 63.233 63.100 0.106 0.000 0.763 141 P CB 0.137 31.880 31.700 0.071 0.000 0.810 142 F N 3.821 123.763 119.950 -0.014 0.000 2.411 142 F HA 0.241 4.767 4.527 -0.001 0.000 0.355 142 F C 0.202 176.006 175.800 0.006 0.000 1.117 142 F CA -1.520 56.466 58.000 -0.024 0.000 1.139 142 F CB 0.301 39.268 39.000 -0.055 0.000 1.120 142 F HN 0.154 nan 8.300 nan 0.000 0.493 143 D N 6.298 126.616 120.400 -0.137 0.000 2.524 143 D HA 0.159 4.799 4.640 -0.001 0.000 0.222 143 D C 1.049 177.028 176.300 -0.535 0.000 1.142 143 D CA -0.103 53.740 54.000 -0.263 0.000 0.973 143 D CB 0.494 41.258 40.800 -0.060 0.000 1.025 143 D HN 0.364 nan 8.370 nan 0.000 0.519 144 V N 3.962 123.321 119.914 -0.926 0.000 2.252 144 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 144 V C 2.554 178.540 176.094 -0.180 0.000 1.056 144 V CA 1.884 63.727 62.300 -0.763 0.000 1.022 144 V CB -0.580 30.939 31.823 -0.506 0.000 0.641 144 V HN 0.521 nan 8.190 nan 0.000 0.445 145 K N 0.419 120.748 120.400 -0.118 0.000 2.032 145 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 145 K C 2.205 178.842 176.600 0.062 0.000 1.048 145 K CA 1.857 58.153 56.287 0.016 0.000 0.927 145 K CB -0.698 31.800 32.500 -0.004 0.000 0.712 145 K HN 0.500 nan 8.250 nan 0.000 0.441 146 G N 0.309 109.111 108.800 0.002 0.000 2.418 146 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 146 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 146 G C 1.484 176.409 174.900 0.042 0.000 1.158 146 G CA 0.809 45.914 45.100 0.009 0.000 0.771 146 G HN 0.215 nan 8.290 nan 0.000 0.545 147 V N -0.200 119.762 119.914 0.081 0.000 2.358 147 V HA -0.117 4.003 4.120 -0.001 0.000 0.246 147 V C 2.259 178.477 176.094 0.206 0.000 1.047 147 V CA 1.502 63.902 62.300 0.168 0.000 1.035 147 V CB -0.519 31.500 31.823 0.326 0.000 0.658 147 V HN 0.639 nan 8.190 nan 0.000 0.452 148 W N 1.076 122.404 121.300 0.045 0.000 2.363 148 W HA -0.152 4.507 4.660 -0.001 0.000 0.296 148 W C 2.261 178.804 176.519 0.039 0.000 1.212 148 W CA 1.702 59.073 57.345 0.044 0.000 1.260 148 W CB 0.064 29.539 29.460 0.025 0.000 1.131 148 W HN 0.404 nan 8.180 nan 0.000 0.530 149 E N -0.205 120.044 120.200 0.082 0.000 2.153 149 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 149 E C 2.198 178.756 176.600 -0.070 0.000 0.988 149 E CA 1.585 57.982 56.400 -0.005 0.000 0.811 149 E CB -0.348 29.382 29.700 0.050 0.000 0.746 149 E HN 0.060 nan 8.360 nan 0.000 0.466 150 S N 0.232 115.910 115.700 -0.036 0.000 2.428 150 S HA -0.036 4.433 4.470 -0.001 0.000 0.230 150 S C 1.855 176.404 174.600 -0.083 0.000 1.014 150 S CA 0.631 58.817 58.200 -0.023 0.000 0.957 150 S CB 0.063 63.285 63.200 0.037 0.000 0.784 150 S HN 0.211 nan 8.310 nan 0.000 0.499 151 M N 1.325 120.807 119.600 -0.197 0.000 2.132 151 M HA -0.006 4.473 4.480 -0.001 0.000 0.263 151 M C 1.931 177.999 176.300 -0.387 0.000 1.065 151 M CA 1.293 56.411 55.300 -0.304 0.000 1.122 151 M CB -1.244 30.985 32.600 -0.618 0.000 1.365 151 M HN 0.336 nan 8.290 nan 0.000 0.411 152 E N 0.071 119.973 120.200 -0.498 0.000 2.110 152 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 152 E C 1.899 178.397 176.600 -0.171 0.000 0.988 152 E CA 1.266 57.459 56.400 -0.345 0.000 0.804 152 E CB -0.057 29.470 29.700 -0.290 0.000 0.745 152 E HN 0.390 nan 8.360 nan 0.000 0.458 153 E N 0.640 120.764 120.200 -0.126 0.000 2.110 153 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 153 E C 1.862 178.423 176.600 -0.066 0.000 0.988 153 E CA 1.366 57.726 56.400 -0.068 0.000 0.804 153 E CB -0.098 29.582 29.700 -0.033 0.000 0.745 153 E HN -0.019 nan 8.360 nan 0.000 0.458 154 S N 0.052 115.705 115.700 -0.078 0.000 2.399 154 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 154 S C 1.805 176.362 174.600 -0.072 0.000 1.022 154 S CA 1.004 59.162 58.200 -0.069 0.000 0.983 154 S CB -0.253 62.910 63.200 -0.060 0.000 0.803 154 S HN 0.276 nan 8.310 nan 0.000 0.480 155 L N 1.023 122.195 121.223 -0.085 0.000 2.027 155 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 155 L C 2.392 179.226 176.870 -0.059 0.000 1.074 155 L CA 1.236 56.034 54.840 -0.070 0.000 0.745 155 L CB -0.410 41.602 42.059 -0.078 0.000 0.898 155 L HN 0.242 nan 8.230 nan 0.000 0.433 156 K N 0.123 120.489 120.400 -0.056 0.000 2.147 156 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 156 K C 1.946 178.520 176.600 -0.043 0.000 1.049 156 K CA 1.076 57.336 56.287 -0.044 0.000 0.936 156 K CB -0.137 32.341 32.500 -0.037 0.000 0.722 156 K HN 0.292 nan 8.250 nan 0.000 0.446 157 L N -0.245 120.951 121.223 -0.045 0.000 2.478 157 L HA 0.033 4.373 4.340 -0.001 0.000 0.223 157 L C 1.233 178.075 176.870 -0.047 0.000 1.140 157 L CA 0.556 55.372 54.840 -0.041 0.000 0.842 157 L CB -0.331 41.705 42.059 -0.039 0.000 0.953 157 L HN 0.460 nan 8.230 nan 0.000 0.452 158 G N 0.029 108.797 108.800 -0.054 0.000 2.143 158 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 158 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 158 G C 0.809 175.685 174.900 -0.040 0.000 0.991 158 G CA 0.366 45.428 45.100 -0.064 0.000 0.689 158 G HN 0.331 nan 8.290 nan 0.000 0.522 159 L N -0.662 120.535 121.223 -0.043 0.000 2.291 159 L HA 0.218 4.557 4.340 -0.001 0.000 0.214 159 L C 1.491 178.340 176.870 -0.035 0.000 1.120 159 L CA 1.610 56.421 54.840 -0.047 0.000 0.799 159 L CB 0.135 42.133 42.059 -0.101 0.000 0.925 159 L HN 0.402 nan 8.230 nan 0.000 0.446 160 T N -1.639 112.897 114.554 -0.030 0.000 2.923 160 T HA 0.253 4.603 4.350 -0.001 0.000 0.311 160 T C 0.333 175.035 174.700 0.003 0.000 1.183 160 T CA -0.671 61.428 62.100 -0.001 0.000 1.020 160 T CB 1.868 70.724 68.868 -0.020 0.000 1.165 160 T HN -0.035 nan 8.240 nan 0.000 0.482 161 K N 1.279 121.690 120.400 0.018 0.000 2.361 161 K HA 0.504 4.823 4.320 -0.001 0.000 0.196 161 K C 0.540 177.139 176.600 -0.003 0.000 1.039 161 K CA 0.228 56.505 56.287 -0.016 0.000 1.001 161 K CB 0.445 32.930 32.500 -0.026 0.000 0.795 161 K HN 0.598 nan 8.250 nan 0.000 0.495 162 A N 1.303 124.132 122.820 0.015 0.000 2.606 162 A HA 0.637 4.957 4.320 -0.001 0.000 0.293 162 A C -1.350 176.278 177.584 0.073 0.000 1.082 162 A CA -0.962 51.107 52.037 0.053 0.000 0.685 162 A CB 1.135 20.193 19.000 0.097 0.000 1.284 162 A HN 0.213 nan 8.150 nan 0.000 0.408 163 I N -1.242 119.378 120.570 0.083 0.000 2.730 163 I HA 0.984 5.154 4.170 -0.001 0.000 0.298 163 I C 0.095 176.359 176.117 0.245 0.000 1.089 163 I CA -0.726 60.624 61.300 0.084 0.000 1.041 163 I CB 2.200 40.095 38.000 -0.176 0.000 1.235 163 I HN 1.025 nan 8.210 nan 0.000 0.423 164 G N 3.109 112.068 108.800 0.265 0.000 2.731 164 G HA2 0.703 4.663 3.960 -0.001 0.000 0.309 164 G HA3 0.703 4.663 3.960 -0.001 0.000 0.309 164 G C -1.133 173.842 174.900 0.125 0.000 1.273 164 G CA -0.126 45.124 45.100 0.251 0.000 0.798 164 G HN 1.132 nan 8.290 nan 0.000 0.509 165 V N -3.186 116.679 119.914 -0.082 0.000 3.167 165 V HA 0.961 5.080 4.120 -0.001 0.000 0.310 165 V C -0.434 175.602 176.094 -0.096 0.000 1.207 165 V CA -0.565 61.573 62.300 -0.269 0.000 1.059 165 V CB 1.379 32.571 31.823 -1.052 0.000 1.079 165 V HN 1.386 nan 8.190 nan 0.000 0.446 166 S N 0.892 116.600 115.700 0.014 0.000 2.540 166 S HA 0.554 5.024 4.470 -0.001 0.000 0.275 166 S C -0.193 174.557 174.600 0.250 0.000 1.123 166 S CA -0.084 58.185 58.200 0.115 0.000 0.907 166 S CB 0.943 64.139 63.200 -0.007 0.000 1.081 166 S HN 1.259 nan 8.310 nan 0.000 0.476 167 N N 1.145 120.005 118.700 0.267 0.000 2.747 167 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 167 N C -1.288 174.480 175.510 0.429 0.000 1.107 167 N CA 0.847 54.093 53.050 0.326 0.000 0.707 167 N CB -1.383 37.069 38.487 -0.059 0.000 1.054 167 N HN 0.454 nan 8.380 nan 0.000 0.555 168 F N 1.243 121.288 119.950 0.158 0.000 2.408 168 F HA 0.317 4.843 4.527 -0.001 0.000 0.344 168 F C 1.463 177.344 175.800 0.135 0.000 1.112 168 F CA -0.812 57.266 58.000 0.131 0.000 1.096 168 F CB 1.103 40.150 39.000 0.078 0.000 1.129 168 F HN -0.025 nan 8.300 nan 0.000 0.486 169 S N 1.710 117.525 115.700 0.192 0.000 2.661 169 S HA 0.306 4.776 4.470 -0.001 0.000 0.265 169 S C 1.046 175.652 174.600 0.009 0.000 1.225 169 S CA -0.782 57.494 58.200 0.127 0.000 0.986 169 S CB 1.029 64.285 63.200 0.093 0.000 1.008 169 S HN 0.356 nan 8.310 nan 0.000 0.565 170 V N 1.416 121.253 119.914 -0.129 0.000 2.343 170 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 170 V C 2.749 178.584 176.094 -0.431 0.000 1.051 170 V CA 2.264 64.275 62.300 -0.481 0.000 1.036 170 V CB -1.061 30.416 31.823 -0.578 0.000 0.654 170 V HN 0.989 nan 8.190 nan 0.000 0.451 171 K N 0.282 120.547 120.400 -0.224 0.000 2.032 171 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 171 K C 2.217 178.757 176.600 -0.101 0.000 1.048 171 K CA 1.758 57.955 56.287 -0.151 0.000 0.927 171 K CB -0.127 32.322 32.500 -0.085 0.000 0.712 171 K HN 0.398 nan 8.250 nan 0.000 0.441 172 K N 0.385 120.748 120.400 -0.062 0.000 2.155 172 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 172 K C 2.141 178.814 176.600 0.122 0.000 1.052 172 K CA 0.908 57.186 56.287 -0.015 0.000 0.948 172 K CB -0.008 32.396 32.500 -0.161 0.000 0.728 172 K HN 0.183 nan 8.250 nan 0.000 0.448 173 L N 1.036 122.327 121.223 0.114 0.000 2.093 173 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 173 L C 2.120 179.011 176.870 0.035 0.000 1.085 173 L CA 1.310 56.225 54.840 0.125 0.000 0.755 173 L CB -0.335 41.826 42.059 0.171 0.000 0.904 173 L HN 0.228 nan 8.230 nan 0.000 0.435 174 E N -0.114 120.054 120.200 -0.053 0.000 2.110 174 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 174 E C 1.874 178.463 176.600 -0.018 0.000 0.988 174 E CA 1.125 57.515 56.400 -0.017 0.000 0.804 174 E CB -0.219 29.435 29.700 -0.076 0.000 0.745 174 E HN 0.477 nan 8.360 nan 0.000 0.458 175 N N 1.082 119.767 118.700 -0.024 0.000 2.142 175 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 175 N C 2.109 177.595 175.510 -0.040 0.000 1.023 175 N CA 0.670 53.704 53.050 -0.026 0.000 0.852 175 N CB 0.048 38.519 38.487 -0.027 0.000 0.998 175 N HN 0.094 nan 8.380 nan 0.000 0.424 176 L N 1.875 123.075 121.223 -0.038 0.000 2.017 176 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 176 L C 2.266 179.019 176.870 -0.195 0.000 1.073 176 L CA 1.352 56.106 54.840 -0.143 0.000 0.745 176 L CB -0.874 41.060 42.059 -0.208 0.000 0.894 176 L HN 0.191 nan 8.230 nan 0.000 0.432 177 L N -0.261 120.877 121.223 -0.142 0.000 2.187 177 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 177 L C 2.540 179.377 176.870 -0.054 0.000 1.100 177 L CA 1.416 56.190 54.840 -0.111 0.000 0.765 177 L CB -0.863 41.141 42.059 -0.093 0.000 0.904 177 L HN 0.573 nan 8.230 nan 0.000 0.437 178 S N -0.710 114.967 115.700 -0.039 0.000 2.555 178 S HA -0.038 4.432 4.470 -0.001 0.000 0.230 178 S C 1.323 175.919 174.600 -0.006 0.000 0.978 178 S CA 0.674 58.867 58.200 -0.012 0.000 0.934 178 S CB -0.025 63.170 63.200 -0.008 0.000 0.766 178 S HN 0.356 nan 8.310 nan 0.000 0.533 179 V N -3.287 116.616 119.914 -0.019 0.000 3.382 179 V HA 0.743 4.862 4.120 -0.001 0.000 0.296 179 V C 0.365 176.496 176.094 0.062 0.000 1.529 179 V CA -0.300 62.009 62.300 0.016 0.000 1.048 179 V CB -0.415 31.413 31.823 0.009 0.000 0.878 179 V HN 0.520 nan 8.190 nan 0.000 0.442 180 A N 0.383 123.218 122.820 0.024 0.000 2.309 180 A HA 0.696 5.016 4.320 -0.001 0.000 0.298 180 A C 0.972 178.663 177.584 0.178 0.000 1.165 180 A CA 0.518 52.635 52.037 0.133 0.000 0.821 180 A CB 1.207 20.140 19.000 -0.111 0.000 1.102 180 A HN 0.283 nan 8.150 nan 0.000 0.500 181 T N 0.923 115.633 114.554 0.259 0.000 2.925 181 T HA 0.080 4.429 4.350 -0.001 0.000 0.245 181 T C 0.565 175.373 174.700 0.181 0.000 1.025 181 T CA 0.932 63.132 62.100 0.166 0.000 1.149 181 T CB -0.008 68.936 68.868 0.126 0.000 0.866 181 T HN 0.358 nan 8.240 nan 0.000 0.437 182 V N 3.486 123.563 119.914 0.273 0.000 2.383 182 V HA 0.357 4.477 4.120 -0.001 0.000 0.275 182 V C 0.010 176.345 176.094 0.402 0.000 1.036 182 V CA -0.722 61.733 62.300 0.257 0.000 0.889 182 V CB 0.953 32.881 31.823 0.175 0.000 0.985 182 V HN 0.342 nan 8.190 nan 0.000 0.459 183 L N 7.598 128.963 121.223 0.235 0.000 2.439 183 L HA 0.319 4.658 4.340 -0.001 0.000 0.269 183 L C -1.846 175.164 176.870 0.233 0.000 1.179 183 L CA -1.575 53.360 54.840 0.158 0.000 0.828 183 L CB 0.567 42.673 42.059 0.079 0.000 1.106 183 L HN 0.417 nan 8.230 nan 0.000 0.467 184 P HA -0.003 nan 4.420 nan 0.000 0.267 184 P C -0.095 177.283 177.300 0.129 0.000 1.205 184 P CA -0.079 63.108 63.100 0.145 0.000 0.765 184 P CB 1.218 32.802 31.700 -0.193 0.000 0.828 185 A N 3.916 126.842 122.820 0.176 0.000 2.016 185 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 185 A C 0.904 178.547 177.584 0.099 0.000 1.162 185 A CA 1.168 53.281 52.037 0.126 0.000 0.662 185 A CB 0.014 19.099 19.000 0.141 0.000 0.812 185 A HN 0.459 nan 8.150 nan 0.000 0.450 186 V N -0.438 119.537 119.914 0.100 0.000 3.087 186 V HA 0.426 4.546 4.120 -0.001 0.000 0.306 186 V C -1.589 174.539 176.094 0.057 0.000 1.187 186 V CA -0.944 61.406 62.300 0.084 0.000 0.999 186 V CB 2.192 34.082 31.823 0.112 0.000 1.049 186 V HN 0.390 nan 8.190 nan 0.000 0.431 187 N N 2.296 121.037 118.700 0.068 0.000 2.519 187 N HA 0.297 5.036 4.740 -0.001 0.000 0.286 187 N C -1.031 174.548 175.510 0.116 0.000 1.079 187 N CA -0.397 52.695 53.050 0.070 0.000 0.878 187 N CB 2.009 40.550 38.487 0.090 0.000 1.375 187 N HN 0.780 nan 8.380 nan 0.000 0.514 188 Q N 3.210 123.096 119.800 0.143 0.000 2.331 188 Q HA 0.567 4.907 4.340 -0.001 0.000 0.257 188 Q C -0.799 175.377 176.000 0.294 0.000 0.957 188 Q CA -0.630 55.304 55.803 0.218 0.000 0.923 188 Q CB 0.808 29.691 28.738 0.241 0.000 1.212 188 Q HN 0.514 nan 8.270 nan 0.000 0.443 189 V N 0.310 120.303 119.914 0.132 0.000 3.160 189 V HA 0.526 4.646 4.120 -0.001 0.000 0.310 189 V C -0.590 174.935 176.094 -0.948 0.000 1.181 189 V CA -1.225 60.986 62.300 -0.148 0.000 1.047 189 V CB 1.703 33.530 31.823 0.006 0.000 1.068 189 V HN 0.863 nan 8.190 nan 0.000 0.441 190 E N 1.752 121.056 120.200 -1.492 0.000 2.415 190 E HA 0.403 4.752 4.350 -0.001 0.000 0.263 190 E C -0.745 175.694 176.600 -0.268 0.000 0.995 190 E CA -0.183 55.506 56.400 -1.186 0.000 0.915 190 E CB 0.640 29.994 29.700 -0.578 0.000 0.951 190 E HN 0.789 nan 8.360 nan 0.000 0.449 191 M N 5.812 125.338 119.600 -0.124 0.000 2.265 191 M HA 0.256 4.735 4.480 -0.001 0.000 0.262 191 M C -1.976 174.380 176.300 0.092 0.000 1.026 191 M CA -0.320 55.010 55.300 0.050 0.000 0.987 191 M CB 1.025 33.650 32.600 0.042 0.000 1.937 191 M HN 0.706 nan 8.290 nan 0.000 0.481 192 N N 4.006 122.778 118.700 0.121 0.000 3.039 192 N HA 0.371 5.111 4.740 -0.001 0.000 0.257 192 N C -0.129 175.372 175.510 -0.015 0.000 1.497 192 N CA -0.836 52.256 53.050 0.070 0.000 0.861 192 N CB 1.134 39.655 38.487 0.057 0.000 1.479 192 N HN 0.654 nan 8.380 nan 0.000 0.547 193 L N -0.375 120.763 121.223 -0.141 0.000 2.261 193 L HA -0.088 4.251 4.340 -0.001 0.000 0.216 193 L C 2.002 178.732 176.870 -0.234 0.000 1.114 193 L CA 1.801 56.423 54.840 -0.362 0.000 0.777 193 L CB -0.449 41.390 42.059 -0.368 0.000 0.910 193 L HN 0.749 nan 8.230 nan 0.000 0.440 194 A N -2.289 120.493 122.820 -0.063 0.000 2.308 194 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 194 A C 0.704 178.418 177.584 0.217 0.000 1.216 194 A CA -0.253 51.801 52.037 0.029 0.000 0.864 194 A CB 0.018 19.039 19.000 0.036 0.000 0.902 194 A HN 0.541 nan 8.150 nan 0.000 0.499 195 W N 0.658 121.899 121.300 -0.099 0.000 2.183 195 W HA 0.234 4.894 4.660 -0.000 0.000 0.289 195 W C -0.552 175.943 176.519 -0.040 0.000 1.029 195 W CA -0.305 56.995 57.345 -0.075 0.000 1.264 195 W CB 0.409 29.816 29.460 -0.089 0.000 1.232 195 W HN 0.347 nan 8.180 nan 0.000 0.311 196 Q N 1.504 121.169 119.800 -0.226 0.000 2.435 196 Q HA -0.085 4.255 4.340 -0.001 0.000 0.207 196 Q C 1.009 176.923 176.000 -0.145 0.000 0.956 196 Q CA 0.686 56.449 55.803 -0.067 0.000 0.917 196 Q CB 0.216 28.977 28.738 0.039 0.000 0.997 196 Q HN 0.333 nan 8.270 nan 0.000 0.497 197 Q N -0.105 119.422 119.800 -0.455 0.000 2.434 197 Q HA -0.282 4.057 4.340 -0.001 0.000 0.299 197 Q C 0.292 176.200 176.000 -0.154 0.000 1.286 197 Q CA 0.871 56.467 55.803 -0.345 0.000 0.872 197 Q CB -1.208 27.410 28.738 -0.201 0.000 1.193 197 Q HN 0.497 nan 8.270 nan 0.000 0.466 198 K N 0.602 120.920 120.400 -0.136 0.000 2.001 198 K HA -0.178 4.142 4.320 -0.001 0.000 0.214 198 K C 1.912 178.495 176.600 -0.029 0.000 1.050 198 K CA 1.335 57.591 56.287 -0.051 0.000 0.934 198 K CB -0.066 32.411 32.500 -0.037 0.000 0.718 198 K HN 0.038 nan 8.250 nan 0.000 0.443 199 K N 1.470 121.846 120.400 -0.041 0.000 2.032 199 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 199 K C 2.138 178.773 176.600 0.057 0.000 1.048 199 K CA 1.236 57.527 56.287 0.006 0.000 0.927 199 K CB -0.590 31.901 32.500 -0.015 0.000 0.712 199 K HN 0.058 nan 8.250 nan 0.000 0.441 200 L N 1.452 122.692 121.223 0.027 0.000 2.042 200 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 200 L C 2.611 179.560 176.870 0.132 0.000 1.076 200 L CA 1.895 56.787 54.840 0.087 0.000 0.749 200 L CB -0.537 41.549 42.059 0.045 0.000 0.893 200 L HN 0.173 nan 8.230 nan 0.000 0.432 201 R N -0.826 119.709 120.500 0.060 0.000 2.081 201 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 201 R C 2.067 178.400 176.300 0.054 0.000 1.131 201 R CA 1.500 57.626 56.100 0.044 0.000 0.960 201 R CB -0.107 30.190 30.300 -0.005 0.000 0.856 201 R HN 0.384 nan 8.270 nan 0.000 0.436 202 E N 0.062 120.300 120.200 0.063 0.000 2.072 202 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 202 E C 1.691 178.348 176.600 0.094 0.000 0.985 202 E CA 1.023 57.456 56.400 0.054 0.000 0.801 202 E CB -0.515 29.217 29.700 0.052 0.000 0.750 202 E HN 0.339 nan 8.360 nan 0.000 0.452 203 F N 1.416 121.394 119.950 0.047 0.000 2.069 203 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 203 F C 2.404 178.309 175.800 0.175 0.000 1.113 203 F CA 1.355 59.428 58.000 0.122 0.000 1.214 203 F CB -0.457 38.608 39.000 0.108 0.000 0.978 203 F HN -0.002 nan 8.300 nan 0.000 0.474 204 C N 1.017 120.431 119.300 0.190 0.000 2.413 204 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 204 C C 2.628 177.605 174.990 -0.022 0.000 1.248 204 C CA 1.363 60.432 59.018 0.084 0.000 1.742 204 C CB -1.501 26.313 27.740 0.123 0.000 2.017 204 C HN 0.554 nan 8.230 nan 0.000 0.481 205 N N 1.454 120.135 118.700 -0.031 0.000 2.104 205 N HA -0.112 4.628 4.740 -0.001 0.000 0.190 205 N C 1.849 177.276 175.510 -0.139 0.000 1.024 205 N CA 1.757 54.765 53.050 -0.070 0.000 0.853 205 N CB -0.628 37.821 38.487 -0.063 0.000 1.008 205 N HN 0.559 nan 8.380 nan 0.000 0.424 206 A N 0.643 123.334 122.820 -0.214 0.000 2.070 206 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 206 A C 1.226 178.449 177.584 -0.601 0.000 1.159 206 A CA 1.143 52.947 52.037 -0.387 0.000 0.656 206 A CB -0.423 18.305 19.000 -0.454 0.000 0.800 206 A HN 0.392 nan 8.150 nan 0.000 0.453 207 H N -1.868 117.019 119.070 -0.306 0.000 2.592 207 H HA 0.287 4.842 4.556 -0.001 0.000 0.279 207 H C 1.532 176.772 175.328 -0.145 0.000 1.089 207 H CA 0.413 56.304 56.048 -0.262 0.000 1.150 207 H CB 0.192 29.714 29.762 -0.400 0.000 1.575 207 H HN 0.591 nan 8.280 nan 0.000 0.547 208 G N 1.806 110.574 108.800 -0.054 0.000 2.168 208 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.263 208 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.263 208 G C 0.328 175.230 174.900 0.004 0.000 0.977 208 G CA 0.182 45.267 45.100 -0.025 0.000 0.659 208 G HN 0.374 nan 8.290 nan 0.000 0.533 209 I N 1.282 121.860 120.570 0.014 0.000 2.396 209 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 209 I C 0.938 177.073 176.117 0.031 0.000 1.056 209 I CA -0.725 60.595 61.300 0.033 0.000 1.365 209 I CB 1.270 39.298 38.000 0.047 0.000 1.407 209 I HN -0.127 nan 8.210 nan 0.000 0.509 210 V N 7.232 127.167 119.914 0.034 0.000 2.614 210 V HA 0.146 4.266 4.120 -0.001 0.000 0.291 210 V C 0.288 176.411 176.094 0.049 0.000 1.049 210 V CA -0.399 61.917 62.300 0.028 0.000 1.038 210 V CB 1.533 33.366 31.823 0.017 0.000 0.980 210 V HN 0.417 nan 8.190 nan 0.000 0.481 211 L N 4.477 125.729 121.223 0.048 0.000 2.325 211 L HA 0.573 4.912 4.340 -0.001 0.000 0.279 211 L C 0.046 176.969 176.870 0.089 0.000 1.054 211 L CA 0.389 55.270 54.840 0.069 0.000 0.804 211 L CB 1.711 43.804 42.059 0.057 0.000 1.200 211 L HN 0.736 nan 8.230 nan 0.000 0.436 212 T N 3.962 118.585 114.554 0.115 0.000 2.840 212 T HA 0.582 4.932 4.350 -0.001 0.000 0.287 212 T C -0.144 174.655 174.700 0.166 0.000 0.991 212 T CA -0.425 61.766 62.100 0.150 0.000 0.964 212 T CB 1.454 70.425 68.868 0.171 0.000 0.954 212 T HN 0.725 nan 8.240 nan 0.000 0.438 213 A N 4.212 127.148 122.820 0.193 0.000 2.309 213 A HA 0.705 5.025 4.320 -0.001 0.000 0.290 213 A C -0.089 177.629 177.584 0.223 0.000 1.206 213 A CA -0.667 51.460 52.037 0.151 0.000 0.850 213 A CB -0.406 18.699 19.000 0.176 0.000 1.118 213 A HN 0.840 nan 8.150 nan 0.000 0.523 214 F N 0.939 120.978 119.950 0.148 0.000 2.440 214 F HA 0.617 5.144 4.527 -0.001 0.000 0.328 214 F C 0.779 176.650 175.800 0.118 0.000 1.070 214 F CA -0.410 57.664 58.000 0.124 0.000 1.011 214 F CB 0.954 40.025 39.000 0.118 0.000 1.226 214 F HN 0.530 nan 8.300 nan 0.000 0.491 215 S N 1.253 117.233 115.700 0.466 0.000 3.549 215 S HA -0.125 4.344 4.470 -0.001 0.000 0.366 215 S C -1.432 173.268 174.600 0.166 0.000 1.012 215 S CA 0.597 58.973 58.200 0.293 0.000 1.141 215 S CB -1.552 61.872 63.200 0.373 0.000 0.910 215 S HN 0.814 nan 8.310 nan 0.000 0.471 216 P HA -0.035 nan 4.420 nan 0.000 0.222 216 P C 0.895 178.230 177.300 0.060 0.000 1.147 216 P CA 1.628 64.789 63.100 0.101 0.000 0.790 216 P CB -0.208 31.567 31.700 0.125 0.000 0.780 217 V N -4.666 115.286 119.914 0.064 0.000 3.006 217 V HA 0.425 4.545 4.120 -0.001 0.000 0.357 217 V C 0.531 176.649 176.094 0.040 0.000 1.377 217 V CA -0.783 61.540 62.300 0.038 0.000 1.198 217 V CB -1.096 30.748 31.823 0.035 0.000 1.216 217 V HN -0.132 nan 8.190 nan 0.000 0.520 218 R N 1.732 122.266 120.500 0.057 0.000 3.405 218 R HA -0.222 4.118 4.340 -0.001 0.000 0.258 218 R C 0.619 176.950 176.300 0.053 0.000 1.030 218 R CA 0.843 56.977 56.100 0.057 0.000 0.691 218 R CB -1.981 28.338 30.300 0.033 0.000 1.093 218 R HN 0.779 nan 8.270 nan 0.000 0.448 219 K N -2.112 118.324 120.400 0.059 0.000 3.160 219 K HA -0.282 4.037 4.320 -0.001 0.000 0.280 219 K C 1.146 177.763 176.600 0.029 0.000 1.154 219 K CA 0.729 57.041 56.287 0.041 0.000 0.822 219 K CB -1.634 30.895 32.500 0.048 0.000 1.239 219 K HN 0.838 nan 8.250 nan 0.000 0.489 220 G N 0.255 109.070 108.800 0.026 0.000 2.685 220 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.329 220 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.329 220 G C 0.654 175.567 174.900 0.022 0.000 1.271 220 G CA 1.337 46.449 45.100 0.019 0.000 1.003 220 G HN 0.937 nan 8.290 nan 0.000 0.549 221 A N -0.180 122.654 122.820 0.023 0.000 2.465 221 A HA 0.610 4.930 4.320 -0.001 0.000 0.255 221 A C 2.163 179.777 177.584 0.050 0.000 1.274 221 A CA 1.447 53.502 52.037 0.030 0.000 0.920 221 A CB -0.128 18.886 19.000 0.022 0.000 1.033 221 A HN 1.864 nan 8.150 nan 0.000 0.516 222 S N -0.115 115.620 115.700 0.059 0.000 2.474 222 S HA -0.012 4.458 4.470 -0.001 0.000 0.235 222 S C 1.151 175.845 174.600 0.157 0.000 0.997 222 S CA 0.607 58.874 58.200 0.111 0.000 0.949 222 S CB -0.177 63.080 63.200 0.095 0.000 0.766 222 S HN 0.513 nan 8.310 nan 0.000 0.517 223 R N 1.216 121.769 120.500 0.090 0.000 2.776 223 R HA 0.427 4.767 4.340 -0.001 0.000 0.391 223 R C 0.939 177.265 176.300 0.043 0.000 1.116 223 R CA 0.170 56.306 56.100 0.060 0.000 1.056 223 R CB 0.481 30.798 30.300 0.028 0.000 1.369 223 R HN 0.480 nan 8.270 nan 0.000 0.590 224 G N 2.150 110.984 108.800 0.057 0.000 2.562 224 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.250 224 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.250 224 G C -2.262 172.653 174.900 0.025 0.000 1.269 224 G CA -1.114 44.009 45.100 0.039 0.000 0.919 224 G HN 0.210 nan 8.290 nan 0.000 0.574 225 P HA 0.164 nan 4.420 nan 0.000 0.258 225 P C -0.197 177.108 177.300 0.007 0.000 1.172 225 P CA 0.744 63.850 63.100 0.009 0.000 0.762 225 P CB 0.077 31.780 31.700 0.005 0.000 0.764 226 N N 2.008 120.712 118.700 0.006 0.000 2.439 226 N HA 0.027 4.767 4.740 -0.001 0.000 0.249 226 N C 1.092 176.601 175.510 -0.003 0.000 1.003 226 N CA -0.381 52.672 53.050 0.005 0.000 0.942 226 N CB 0.473 38.964 38.487 0.007 0.000 1.115 226 N HN 0.337 nan 8.380 nan 0.000 0.505 227 E N 2.312 122.510 120.200 -0.005 0.000 2.130 227 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 227 E C 1.124 177.713 176.600 -0.018 0.000 0.998 227 E CA 1.212 57.606 56.400 -0.010 0.000 0.806 227 E CB 0.267 29.962 29.700 -0.008 0.000 0.738 227 E HN 0.491 nan 8.360 nan 0.000 0.459 228 V N 0.494 120.396 119.914 -0.019 0.000 2.346 228 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 228 V C 2.248 178.325 176.094 -0.029 0.000 1.037 228 V CA 1.227 63.507 62.300 -0.034 0.000 1.029 228 V CB -0.234 31.568 31.823 -0.036 0.000 0.663 228 V HN 0.377 nan 8.190 nan 0.000 0.454 229 M N -0.345 119.245 119.600 -0.017 0.000 2.358 229 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 229 M C 1.657 177.949 176.300 -0.013 0.000 1.064 229 M CA 1.302 56.594 55.300 -0.013 0.000 1.093 229 M CB -0.927 31.670 32.600 -0.004 0.000 1.401 229 M HN 0.316 nan 8.290 nan 0.000 0.440 230 E N -0.203 119.989 120.200 -0.014 0.000 2.463 230 E HA 0.100 4.449 4.350 -0.001 0.000 0.193 230 E C 0.047 176.637 176.600 -0.017 0.000 1.041 230 E CA -0.076 56.317 56.400 -0.012 0.000 0.879 230 E CB -0.656 29.038 29.700 -0.009 0.000 0.997 230 E HN 0.538 nan 8.360 nan 0.000 0.478 231 N N 2.007 120.693 118.700 -0.024 0.000 2.405 231 N HA -0.037 4.703 4.740 -0.001 0.000 0.260 231 N C 0.515 176.009 175.510 -0.026 0.000 1.152 231 N CA -0.177 52.855 53.050 -0.030 0.000 0.948 231 N CB 0.605 39.065 38.487 -0.045 0.000 1.111 231 N HN -0.212 nan 8.380 nan 0.000 0.485 232 D N 2.849 123.237 120.400 -0.021 0.000 2.133 232 D HA -0.239 4.401 4.640 -0.001 0.000 0.195 232 D C 1.746 178.036 176.300 -0.018 0.000 0.997 232 D CA 1.094 55.084 54.000 -0.017 0.000 0.840 232 D CB -0.026 40.766 40.800 -0.014 0.000 0.947 232 D HN 0.630 nan 8.370 nan 0.000 0.452 233 M N 0.336 119.923 119.600 -0.023 0.000 2.117 233 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 233 M C 2.009 178.295 176.300 -0.024 0.000 1.065 233 M CA 1.161 56.447 55.300 -0.023 0.000 1.114 233 M CB -0.493 32.088 32.600 -0.031 0.000 1.361 233 M HN 0.030 nan 8.290 nan 0.000 0.408 234 L N -0.266 120.935 121.223 -0.037 0.000 2.093 234 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 234 L C 2.421 179.280 176.870 -0.019 0.000 1.085 234 L CA 1.033 55.849 54.840 -0.040 0.000 0.755 234 L CB -0.591 41.432 42.059 -0.061 0.000 0.904 234 L HN 0.293 nan 8.230 nan 0.000 0.435 235 K N 0.096 120.486 120.400 -0.018 0.000 2.097 235 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 235 K C 1.955 178.552 176.600 -0.005 0.000 1.049 235 K CA 1.318 57.598 56.287 -0.012 0.000 0.933 235 K CB -0.039 32.453 32.500 -0.013 0.000 0.717 235 K HN 0.381 nan 8.250 nan 0.000 0.442 236 E N 0.691 120.889 120.200 -0.003 0.000 2.072 236 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 236 E C 2.054 178.666 176.600 0.020 0.000 0.985 236 E CA 0.867 57.268 56.400 0.002 0.000 0.801 236 E CB -0.036 29.663 29.700 -0.001 0.000 0.750 236 E HN 0.269 nan 8.360 nan 0.000 0.452 237 I N 1.096 121.690 120.570 0.040 0.000 2.179 237 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 237 I C 2.575 178.787 176.117 0.159 0.000 1.088 237 I CA 0.928 62.295 61.300 0.112 0.000 1.357 237 I CB -0.340 37.720 38.000 0.100 0.000 1.051 237 I HN 0.085 nan 8.210 nan 0.000 0.409 238 A N 0.211 123.071 122.820 0.066 0.000 1.877 238 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 238 A C 2.148 179.738 177.584 0.009 0.000 1.186 238 A CA 2.082 54.134 52.037 0.025 0.000 0.620 238 A CB -0.687 18.307 19.000 -0.011 0.000 0.822 238 A HN 0.435 nan 8.150 nan 0.000 0.443 239 D N 0.041 120.441 120.400 -0.000 0.000 2.144 239 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 239 D C 2.074 178.355 176.300 -0.033 0.000 0.984 239 D CA 1.362 55.349 54.000 -0.021 0.000 0.834 239 D CB -0.122 40.667 40.800 -0.019 0.000 0.955 239 D HN 0.339 nan 8.370 nan 0.000 0.465 240 A N -0.048 122.756 122.820 -0.027 0.000 1.969 240 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 240 A C 1.995 179.472 177.584 -0.178 0.000 1.169 240 A CA 1.089 53.067 52.037 -0.097 0.000 0.635 240 A CB -0.637 18.294 19.000 -0.114 0.000 0.810 240 A HN 0.375 nan 8.150 nan 0.000 0.445 241 H N -1.428 117.581 119.070 -0.102 0.000 2.551 241 H HA 0.184 4.739 4.556 -0.001 0.000 0.266 241 H C 1.566 176.741 175.328 -0.254 0.000 0.964 241 H CA 0.699 56.638 56.048 -0.181 0.000 1.180 241 H CB 0.183 29.786 29.762 -0.265 0.000 1.408 241 H HN 0.625 nan 8.280 nan 0.000 0.563 242 G N 1.662 110.405 108.800 -0.095 0.000 2.182 242 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 242 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 242 G C 0.048 174.832 174.900 -0.193 0.000 1.042 242 G CA 0.173 45.196 45.100 -0.128 0.000 0.775 242 G HN 0.179 nan 8.290 nan 0.000 0.501 243 K N -0.330 119.942 120.400 -0.213 0.000 2.349 243 K HA 0.791 5.110 4.320 -0.001 0.000 0.243 243 K C 0.604 177.128 176.600 -0.126 0.000 1.058 243 K CA -0.067 56.065 56.287 -0.260 0.000 0.871 243 K CB 1.271 33.456 32.500 -0.525 0.000 1.337 243 K HN 0.582 nan 8.250 nan 0.000 0.469 244 S N -1.188 114.463 115.700 -0.082 0.000 2.693 244 S HA 0.238 4.707 4.470 -0.001 0.000 0.276 244 S C 1.294 175.884 174.600 -0.017 0.000 1.192 244 S CA -0.765 57.415 58.200 -0.034 0.000 0.994 244 S CB 1.020 64.214 63.200 -0.011 0.000 1.012 244 S HN 0.203 nan 8.310 nan 0.000 0.550 245 V N 1.437 121.344 119.914 -0.011 0.000 2.515 245 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 245 V C 2.902 178.995 176.094 -0.001 0.000 1.058 245 V CA 2.182 64.476 62.300 -0.010 0.000 1.064 245 V CB -1.732 30.081 31.823 -0.017 0.000 0.675 245 V HN 0.997 nan 8.190 nan 0.000 0.461 246 A N -0.747 122.078 122.820 0.008 0.000 1.877 246 A HA -0.296 4.023 4.320 -0.001 0.000 0.216 246 A C 2.192 179.794 177.584 0.029 0.000 1.186 246 A CA 1.974 54.021 52.037 0.016 0.000 0.620 246 A CB -0.476 18.540 19.000 0.027 0.000 0.822 246 A HN 0.593 nan 8.150 nan 0.000 0.443 247 Q N -0.809 119.028 119.800 0.062 0.000 2.124 247 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 247 Q C 1.989 178.120 176.000 0.219 0.000 0.977 247 Q CA 1.195 57.087 55.803 0.149 0.000 0.850 247 Q CB -0.227 28.625 28.738 0.189 0.000 0.901 247 Q HN 0.597 nan 8.270 nan 0.000 0.429 248 I N 0.356 121.018 120.570 0.153 0.000 2.226 248 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 248 I C 2.154 178.308 176.117 0.061 0.000 1.100 248 I CA 1.254 62.638 61.300 0.141 0.000 1.374 248 I CB -1.131 36.891 38.000 0.038 0.000 1.057 248 I HN 0.102 nan 8.210 nan 0.000 0.413 249 S N 1.079 116.783 115.700 0.006 0.000 2.348 249 S HA -0.106 4.363 4.470 -0.001 0.000 0.221 249 S C 2.111 176.664 174.600 -0.078 0.000 1.033 249 S CA 1.154 59.339 58.200 -0.025 0.000 1.010 249 S CB -0.398 62.776 63.200 -0.043 0.000 0.891 249 S HN 0.365 nan 8.310 nan 0.000 0.442 250 L N 0.877 121.991 121.223 -0.182 0.000 2.083 250 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 250 L C 2.686 179.261 176.870 -0.492 0.000 1.083 250 L CA 1.228 55.763 54.840 -0.508 0.000 0.752 250 L CB -0.476 41.371 42.059 -0.353 0.000 0.899 250 L HN 0.206 nan 8.230 nan 0.000 0.433 251 R N -0.113 120.226 120.500 -0.269 0.000 2.081 251 R HA -0.231 4.109 4.340 -0.001 0.000 0.235 251 R C 2.050 178.283 176.300 -0.112 0.000 1.131 251 R CA 1.596 57.517 56.100 -0.298 0.000 0.960 251 R CB -0.874 29.118 30.300 -0.514 0.000 0.856 251 R HN 0.396 nan 8.270 nan 0.000 0.436 252 W N 0.615 121.780 121.300 -0.225 0.000 2.333 252 W HA -0.150 4.509 4.660 -0.001 0.000 0.316 252 W C 1.556 177.975 176.519 -0.166 0.000 1.215 252 W CA 1.881 59.103 57.345 -0.206 0.000 1.278 252 W CB -0.404 28.917 29.460 -0.232 0.000 1.154 252 W HN 0.114 nan 8.180 nan 0.000 0.486 253 L N -0.668 120.493 121.223 -0.104 0.000 2.042 253 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 253 L C 2.486 179.254 176.870 -0.171 0.000 1.076 253 L CA 2.004 56.698 54.840 -0.244 0.000 0.749 253 L CB -1.409 40.456 42.059 -0.323 0.000 0.893 253 L HN 0.143 nan 8.230 nan 0.000 0.432 254 Y N 0.961 121.140 120.300 -0.201 0.000 2.181 254 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 254 Y C 2.480 178.347 175.900 -0.055 0.000 1.146 254 Y CA 1.702 59.853 58.100 0.086 0.000 1.164 254 Y CB -0.007 38.546 38.460 0.155 0.000 0.982 254 Y HN 0.176 nan 8.280 nan 0.000 0.515 255 E N -0.423 119.625 120.200 -0.253 0.000 2.268 255 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 255 E C 1.704 178.079 176.600 -0.376 0.000 0.995 255 E CA 0.660 56.868 56.400 -0.320 0.000 0.836 255 E CB 0.009 29.644 29.700 -0.108 0.000 0.763 255 E HN 0.563 nan 8.360 nan 0.000 0.491 256 Q N -0.655 118.850 119.800 -0.493 0.000 2.444 256 Q HA 0.038 4.377 4.340 -0.001 0.000 0.206 256 Q C 1.103 176.921 176.000 -0.304 0.000 0.948 256 Q CA 0.723 56.232 55.803 -0.490 0.000 0.946 256 Q CB 1.009 29.277 28.738 -0.783 0.000 1.027 256 Q HN 0.408 nan 8.270 nan 0.000 0.513 257 G N 0.860 109.492 108.800 -0.280 0.000 2.136 257 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 257 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 257 G C 0.328 175.173 174.900 -0.092 0.000 0.989 257 G CA 0.444 45.424 45.100 -0.200 0.000 0.682 257 G HN 0.352 nan 8.290 nan 0.000 0.522 258 V N -2.291 117.607 119.914 -0.027 0.000 3.177 258 V HA 0.995 5.115 4.120 -0.001 0.000 0.319 258 V C 0.560 176.783 176.094 0.216 0.000 1.125 258 V CA 0.146 62.488 62.300 0.071 0.000 1.029 258 V CB 1.649 33.514 31.823 0.070 0.000 1.119 258 V HN 1.126 nan 8.190 nan 0.000 0.452 259 T N -0.080 114.580 114.554 0.177 0.000 2.952 259 T HA 0.874 5.223 4.350 -0.001 0.000 0.286 259 T C -0.721 174.121 174.700 0.237 0.000 1.024 259 T CA -0.485 61.665 62.100 0.082 0.000 1.029 259 T CB 1.490 70.347 68.868 -0.018 0.000 1.094 259 T HN 1.463 nan 8.240 nan 0.000 0.515 260 F N -1.113 118.885 119.950 0.081 0.000 2.641 260 F HA 0.606 5.133 4.527 -0.001 0.000 0.308 260 F C -0.655 175.153 175.800 0.015 0.000 1.105 260 F CA -1.718 56.322 58.000 0.067 0.000 0.964 260 F CB 1.409 40.455 39.000 0.077 0.000 1.294 260 F HN 0.487 nan 8.300 nan 0.000 0.442 261 V N -0.336 119.672 119.914 0.156 0.000 2.454 261 V HA 0.479 4.599 4.120 -0.001 0.000 0.255 261 V C -2.693 173.462 176.094 0.101 0.000 1.009 261 V CA -1.662 60.649 62.300 0.018 0.000 1.149 261 V CB -0.141 31.651 31.823 -0.052 0.000 1.418 261 V HN 0.655 nan 8.190 nan 0.000 0.567 262 P HA 0.132 nan 4.420 nan 0.000 0.266 262 P C -0.613 176.723 177.300 0.060 0.000 1.195 262 P CA 0.204 63.387 63.100 0.138 0.000 0.768 262 P CB 1.247 33.060 31.700 0.189 0.000 0.838 263 K N 1.668 122.069 120.400 0.001 0.000 2.265 263 K HA 0.450 4.770 4.320 -0.001 0.000 0.267 263 K C -0.981 175.555 176.600 -0.105 0.000 0.994 263 K CA -0.492 55.744 56.287 -0.085 0.000 0.860 263 K CB 0.640 33.030 32.500 -0.185 0.000 1.099 263 K HN 0.382 nan 8.250 nan 0.000 0.448 264 S N 4.173 119.836 115.700 -0.061 0.000 2.668 264 S HA 0.341 4.811 4.470 -0.001 0.000 0.277 264 S C -1.018 173.696 174.600 0.191 0.000 1.170 264 S CA -0.612 57.588 58.200 -0.001 0.000 0.994 264 S CB 0.531 63.765 63.200 0.056 0.000 1.051 264 S HN 0.606 nan 8.310 nan 0.000 0.484 265 Y N 2.046 122.333 120.300 -0.020 0.000 2.555 265 Y HA 0.334 4.884 4.550 -0.001 0.000 0.259 265 Y C 0.591 176.488 175.900 -0.005 0.000 1.179 265 Y CA -1.088 57.001 58.100 -0.020 0.000 1.230 265 Y CB -0.246 38.204 38.460 -0.017 0.000 1.146 265 Y HN 0.651 nan 8.280 nan 0.000 0.526 266 D N 0.344 120.836 120.400 0.153 0.000 2.232 266 D HA 0.132 4.771 4.640 -0.001 0.000 0.242 266 D C 1.290 177.644 176.300 0.090 0.000 1.093 266 D CA -0.094 53.964 54.000 0.097 0.000 0.845 266 D CB 1.168 42.010 40.800 0.070 0.000 1.124 266 D HN -0.040 nan 8.370 nan 0.000 0.467 267 K N 2.623 123.067 120.400 0.074 0.000 2.044 267 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 267 K C 1.170 177.820 176.600 0.084 0.000 1.049 267 K CA 1.633 57.964 56.287 0.074 0.000 0.927 267 K CB 0.173 32.706 32.500 0.056 0.000 0.713 267 K HN 0.574 nan 8.250 nan 0.000 0.443 268 E N -0.273 119.968 120.200 0.070 0.000 2.028 268 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 268 E C 2.257 178.905 176.600 0.080 0.000 0.984 268 E CA 0.917 57.358 56.400 0.067 0.000 0.800 268 E CB 0.003 29.732 29.700 0.049 0.000 0.758 268 E HN 0.259 nan 8.360 nan 0.000 0.448 269 R N 0.727 121.273 120.500 0.077 0.000 2.096 269 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 269 R C 2.662 179.036 176.300 0.122 0.000 1.127 269 R CA 1.772 57.922 56.100 0.083 0.000 0.968 269 R CB -0.454 29.885 30.300 0.066 0.000 0.861 269 R HN 0.336 nan 8.270 nan 0.000 0.440 270 M N -0.293 119.393 119.600 0.144 0.000 2.296 270 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 270 M C 1.789 178.276 176.300 0.312 0.000 1.064 270 M CA 1.732 57.166 55.300 0.224 0.000 1.109 270 M CB -0.403 32.291 32.600 0.157 0.000 1.396 270 M HN 0.019 nan 8.290 nan 0.000 0.430 271 N N 0.553 119.378 118.700 0.208 0.000 2.250 271 N HA -0.138 4.601 4.740 -0.001 0.000 0.181 271 N C 1.682 177.267 175.510 0.124 0.000 1.017 271 N CA 1.302 54.452 53.050 0.167 0.000 0.866 271 N CB -0.042 38.518 38.487 0.122 0.000 0.985 271 N HN 0.621 nan 8.380 nan 0.000 0.429 272 Q N 0.269 120.136 119.800 0.112 0.000 2.170 272 Q HA -0.033 4.306 4.340 -0.001 0.000 0.203 272 Q C 1.187 177.247 176.000 0.099 0.000 0.976 272 Q CA 1.068 56.927 55.803 0.093 0.000 0.858 272 Q CB -0.002 28.781 28.738 0.074 0.000 0.907 272 Q HN 0.349 nan 8.270 nan 0.000 0.433 273 N N -0.012 118.766 118.700 0.130 0.000 2.512 273 N HA -0.055 4.684 4.740 -0.001 0.000 0.183 273 N C 1.214 176.771 175.510 0.078 0.000 1.073 273 N CA 0.814 53.945 53.050 0.136 0.000 0.911 273 N CB 0.163 38.784 38.487 0.223 0.000 0.964 273 N HN 0.286 nan 8.380 nan 0.000 0.447 274 L N -0.314 120.933 121.223 0.039 0.000 2.463 274 L HA 0.167 4.507 4.340 -0.001 0.000 0.219 274 L C 0.549 177.414 176.870 -0.009 0.000 1.088 274 L CA 0.134 54.961 54.840 -0.022 0.000 0.849 274 L CB 0.191 42.196 42.059 -0.089 0.000 1.012 274 L HN -0.127 nan 8.230 nan 0.000 0.468 275 R N 1.834 122.350 120.500 0.026 0.000 4.138 275 R HA 0.173 4.513 4.340 -0.001 0.000 0.206 275 R C 0.517 176.890 176.300 0.121 0.000 1.667 275 R CA 0.075 56.228 56.100 0.088 0.000 1.481 275 R CB -0.207 30.172 30.300 0.131 0.000 1.388 275 R HN 0.396 nan 8.270 nan 0.000 0.776 276 I N -3.807 116.571 120.570 -0.321 0.000 4.026 276 I HA 0.258 4.427 4.170 -0.001 0.000 0.324 276 I C -0.435 174.938 176.117 -1.240 0.000 1.474 276 I CA -0.231 60.633 61.300 -0.727 0.000 1.107 276 I CB 0.433 37.962 38.000 -0.784 0.000 1.345 276 I HN 0.063 nan 8.210 nan 0.000 0.531 277 F N 1.771 121.499 119.950 -0.370 0.000 2.682 277 F HA 0.221 4.747 4.527 -0.001 0.000 0.308 277 F C 1.094 176.767 175.800 -0.211 0.000 1.093 277 F CA -0.379 57.404 58.000 -0.363 0.000 1.244 277 F CB 0.198 39.017 39.000 -0.302 0.000 1.052 277 F HN 0.183 nan 8.300 nan 0.000 0.573 278 D N -1.066 119.348 120.400 0.023 0.000 2.462 278 D HA 0.033 4.673 4.640 -0.001 0.000 0.221 278 D C -0.004 176.438 176.300 0.237 0.000 1.173 278 D CA -0.113 53.972 54.000 0.142 0.000 0.831 278 D CB -0.399 40.515 40.800 0.190 0.000 1.001 278 D HN 0.299 nan 8.370 nan 0.000 0.499 279 W N 0.190 121.523 121.300 0.055 0.000 3.042 279 W HA 0.653 5.313 4.660 -0.001 0.000 0.342 279 W C -1.120 175.438 176.519 0.064 0.000 1.240 279 W CA -1.198 56.185 57.345 0.064 0.000 1.166 279 W CB 0.551 30.046 29.460 0.059 0.000 1.469 279 W HN -0.081 nan 8.180 nan 0.000 0.579 280 S N 0.116 115.996 115.700 0.300 0.000 2.638 280 S HA 0.730 5.199 4.470 -0.001 0.000 0.274 280 S C -1.063 173.719 174.600 0.303 0.000 1.157 280 S CA -0.988 57.285 58.200 0.122 0.000 0.826 280 S CB 1.987 65.245 63.200 0.097 0.000 1.139 280 S HN 0.519 nan 8.310 nan 0.000 0.474 281 L N 1.842 123.197 121.223 0.220 0.000 2.439 281 L HA 0.530 4.869 4.340 -0.001 0.000 0.261 281 L C 1.095 178.169 176.870 0.341 0.000 1.153 281 L CA -0.625 54.399 54.840 0.307 0.000 0.808 281 L CB 1.160 43.401 42.059 0.303 0.000 1.126 281 L HN 1.020 nan 8.230 nan 0.000 0.460 282 T N -2.762 112.010 114.554 0.362 0.000 2.912 282 T HA 0.188 4.537 4.350 -0.001 0.000 0.280 282 T C 0.822 175.659 174.700 0.229 0.000 0.989 282 T CA -0.790 61.457 62.100 0.244 0.000 0.995 282 T CB 1.593 70.578 68.868 0.195 0.000 1.077 282 T HN 0.657 nan 8.240 nan 0.000 0.531 283 K N 0.205 120.677 120.400 0.120 0.000 2.063 283 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 283 K C 2.104 178.790 176.600 0.143 0.000 1.048 283 K CA 1.924 58.260 56.287 0.082 0.000 0.928 283 K CB -0.210 32.311 32.500 0.036 0.000 0.713 283 K HN 0.838 nan 8.250 nan 0.000 0.442 284 E N 0.263 120.539 120.200 0.127 0.000 2.106 284 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 284 E C 1.402 178.088 176.600 0.143 0.000 0.984 284 E CA 1.424 57.892 56.400 0.113 0.000 0.806 284 E CB 0.099 29.848 29.700 0.080 0.000 0.750 284 E HN 0.321 nan 8.360 nan 0.000 0.458 285 D N -0.258 120.260 120.400 0.198 0.000 2.097 285 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 285 D C 1.759 178.157 176.300 0.163 0.000 0.989 285 D CA 1.225 55.338 54.000 0.188 0.000 0.827 285 D CB -0.379 40.578 40.800 0.262 0.000 0.966 285 D HN 0.352 nan 8.370 nan 0.000 0.456 286 H N 0.955 120.116 119.070 0.151 0.000 2.387 286 H HA -0.020 4.536 4.556 -0.001 0.000 0.299 286 H C 2.010 177.411 175.328 0.122 0.000 1.090 286 H CA 1.254 57.416 56.048 0.192 0.000 1.332 286 H CB 0.044 29.913 29.762 0.177 0.000 1.386 286 H HN 0.289 nan 8.280 nan 0.000 0.516 287 E N 0.455 120.775 120.200 0.201 0.000 2.077 287 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 287 E C 1.948 178.584 176.600 0.060 0.000 0.989 287 E CA 0.899 57.367 56.400 0.114 0.000 0.800 287 E CB 0.052 29.804 29.700 0.085 0.000 0.746 287 E HN 0.460 nan 8.360 nan 0.000 0.452 288 K N 0.622 121.048 120.400 0.045 0.000 2.025 288 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 288 K C 2.215 178.782 176.600 -0.056 0.000 1.049 288 K CA 0.989 57.276 56.287 -0.001 0.000 0.933 288 K CB -0.135 32.366 32.500 0.002 0.000 0.714 288 K HN 0.119 nan 8.250 nan 0.000 0.438 289 I N 1.222 121.730 120.570 -0.103 0.000 2.361 289 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 289 I C 2.333 178.317 176.117 -0.221 0.000 1.133 289 I CA 0.871 62.012 61.300 -0.266 0.000 1.413 289 I CB -0.329 37.356 38.000 -0.524 0.000 1.073 289 I HN 0.128 nan 8.210 nan 0.000 0.424 290 A N -0.009 122.772 122.820 -0.065 0.000 2.172 290 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 290 A C 2.109 179.672 177.584 -0.035 0.000 1.154 290 A CA 1.171 53.203 52.037 -0.007 0.000 0.701 290 A CB -0.398 18.648 19.000 0.077 0.000 0.789 290 A HN 0.517 nan 8.150 nan 0.000 0.465 291 Q N -0.585 119.186 119.800 -0.048 0.000 2.408 291 Q HA 0.256 4.596 4.340 -0.001 0.000 0.205 291 Q C -0.165 175.803 176.000 -0.054 0.000 0.919 291 Q CA -0.241 55.539 55.803 -0.038 0.000 0.932 291 Q CB 0.162 28.885 28.738 -0.024 0.000 1.058 291 Q HN 0.664 nan 8.270 nan 0.000 0.517 292 I N 2.274 122.789 120.570 -0.091 0.000 2.775 292 I HA -0.092 4.077 4.170 -0.001 0.000 0.290 292 I C 0.548 176.632 176.117 -0.055 0.000 1.203 292 I CA 0.168 61.414 61.300 -0.090 0.000 1.433 292 I CB 0.204 38.115 38.000 -0.149 0.000 1.354 292 I HN -0.002 nan 8.210 nan 0.000 0.579 293 K N 6.215 126.598 120.400 -0.028 0.000 2.412 293 K HA 0.043 4.362 4.320 -0.001 0.000 0.281 293 K C -0.315 176.305 176.600 0.034 0.000 1.027 293 K CA -0.484 55.805 56.287 0.003 0.000 0.989 293 K CB 0.576 33.081 32.500 0.009 0.000 0.935 293 K HN 0.426 nan 8.250 nan 0.000 0.475 294 Q N 2.849 122.694 119.800 0.075 0.000 2.261 294 Q HA 0.152 4.491 4.340 -0.001 0.000 0.252 294 Q C -0.753 175.431 176.000 0.306 0.000 0.915 294 Q CA 0.000 55.923 55.803 0.200 0.000 0.915 294 Q CB 1.235 30.054 28.738 0.136 0.000 1.204 294 Q HN 0.714 nan 8.270 nan 0.000 0.421 295 N N 1.337 120.263 118.700 0.376 0.000 2.578 295 N HA 0.115 4.855 4.740 -0.001 0.000 0.282 295 N C -1.201 174.155 175.510 -0.257 0.000 1.119 295 N CA -0.322 52.774 53.050 0.076 0.000 0.948 295 N CB 1.599 40.094 38.487 0.014 0.000 1.546 295 N HN 0.386 nan 8.380 nan 0.000 0.525 296 R N 3.345 123.260 120.500 -0.975 0.000 2.401 296 R HA 0.084 4.424 4.340 -0.001 0.000 0.299 296 R C 0.737 176.687 176.300 -0.582 0.000 1.064 296 R CA -0.259 54.990 56.100 -1.419 0.000 1.000 296 R CB 0.828 30.081 30.300 -1.746 0.000 0.973 296 R HN 0.616 nan 8.270 nan 0.000 0.438 297 L N 5.688 126.673 121.223 -0.398 0.000 2.168 297 L HA 0.178 4.518 4.340 -0.001 0.000 0.203 297 L C 0.257 177.098 176.870 -0.048 0.000 1.078 297 L CA 1.241 55.993 54.840 -0.146 0.000 0.780 297 L CB 0.294 42.325 42.059 -0.046 0.000 0.939 297 L HN 0.542 nan 8.230 nan 0.000 0.451 298 I N 2.133 122.709 120.570 0.011 0.000 2.307 298 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 298 I C -1.417 174.850 176.117 0.251 0.000 1.021 298 I CA -1.866 59.559 61.300 0.209 0.000 1.224 298 I CB 0.597 38.877 38.000 0.467 0.000 1.376 298 I HN 0.123 nan 8.210 nan 0.000 0.470 299 P HA 0.107 nan 4.420 nan 0.000 0.221 299 P C 0.518 177.969 177.300 0.251 0.000 1.155 299 P CA 0.779 64.016 63.100 0.229 0.000 0.812 299 P CB 1.191 32.937 31.700 0.076 0.000 0.801 300 G N 0.208 109.084 108.800 0.128 0.000 2.353 300 G HA2 0.114 4.074 3.960 -0.001 0.000 0.308 300 G HA3 0.114 4.074 3.960 -0.001 0.000 0.308 300 G C -2.839 171.815 174.900 -0.410 0.000 1.418 300 G CA -0.378 44.533 45.100 -0.315 0.000 0.966 300 G HN -0.156 nan 8.290 nan 0.000 0.638 301 P HA 0.157 nan 4.420 nan 0.000 0.255 301 P C 0.855 177.876 177.300 -0.466 0.000 1.248 301 P CA 0.789 63.636 63.100 -0.421 0.000 0.807 301 P CB 0.270 31.728 31.700 -0.402 0.000 1.150 302 T N -2.075 112.224 114.554 -0.425 0.000 2.927 302 T HA 0.486 4.836 4.350 -0.001 0.000 0.281 302 T C -0.431 174.099 174.700 -0.284 0.000 0.998 302 T CA -0.767 61.129 62.100 -0.341 0.000 1.019 302 T CB 2.135 70.831 68.868 -0.287 0.000 1.061 302 T HN -0.098 nan 8.240 nan 0.000 0.518 303 K N 2.232 122.487 120.400 -0.241 0.000 2.579 303 K HA 0.428 4.747 4.320 -0.001 0.000 0.250 303 K C -2.696 173.817 176.600 -0.145 0.000 0.952 303 K CA -2.022 54.151 56.287 -0.191 0.000 0.857 303 K CB 1.721 34.098 32.500 -0.204 0.000 1.123 303 K HN 0.486 nan 8.250 nan 0.000 0.433 304 P HA 0.169 nan 4.420 nan 0.000 0.297 304 P C 0.059 177.283 177.300 -0.127 0.000 1.303 304 P CA -0.288 62.745 63.100 -0.112 0.000 0.753 304 P CB 0.438 32.088 31.700 -0.084 0.000 1.281 305 G N -0.603 108.132 108.800 -0.108 0.000 2.606 305 G HA2 0.440 4.400 3.960 -0.001 0.000 0.252 305 G HA3 0.440 4.400 3.960 -0.001 0.000 0.252 305 G C -0.560 174.278 174.900 -0.103 0.000 1.206 305 G CA -0.694 44.340 45.100 -0.111 0.000 0.861 305 G HN 0.372 nan 8.290 nan 0.000 0.561 306 L N 1.490 122.641 121.223 -0.120 0.000 2.283 306 L HA 0.173 4.512 4.340 -0.001 0.000 0.281 306 L C 0.960 177.786 176.870 -0.073 0.000 1.033 306 L CA -0.839 53.935 54.840 -0.111 0.000 0.848 306 L CB 1.297 43.261 42.059 -0.158 0.000 1.226 306 L HN 0.779 nan 8.230 nan 0.000 0.429 307 N N 0.600 119.276 118.700 -0.039 0.000 2.430 307 N HA -0.223 4.516 4.740 -0.001 0.000 0.186 307 N C 0.776 176.295 175.510 0.014 0.000 1.032 307 N CA 1.232 54.282 53.050 -0.001 0.000 0.893 307 N CB -0.114 38.373 38.487 -0.001 0.000 0.957 307 N HN 0.642 nan 8.380 nan 0.000 0.442 308 D N -0.871 119.518 120.400 -0.018 0.000 2.440 308 D HA 0.016 4.655 4.640 -0.001 0.000 0.216 308 D C 1.448 177.719 176.300 -0.048 0.000 1.150 308 D CA -0.469 53.525 54.000 -0.010 0.000 0.832 308 D CB -0.294 40.494 40.800 -0.020 0.000 0.992 308 D HN 0.178 nan 8.370 nan 0.000 0.502 309 L N 0.403 121.554 121.223 -0.121 0.000 2.013 309 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 309 L C 1.243 177.939 176.870 -0.291 0.000 1.073 309 L CA 1.836 56.508 54.840 -0.281 0.000 0.753 309 L CB -0.794 40.971 42.059 -0.489 0.000 0.890 309 L HN 0.026 nan 8.230 nan 0.000 0.432 310 Y N -0.221 120.126 120.300 0.078 0.000 2.493 310 Y HA 0.163 4.712 4.550 -0.001 0.000 0.275 310 Y C 0.420 176.359 175.900 0.064 0.000 1.183 310 Y CA -0.350 57.810 58.100 0.101 0.000 1.258 310 Y CB -0.258 38.303 38.460 0.169 0.000 1.108 310 Y HN 0.184 nan 8.280 nan 0.000 0.521 311 D N 2.386 122.862 120.400 0.127 0.000 2.689 311 D HA -0.168 4.471 4.640 -0.001 0.000 0.237 311 D C -0.745 175.617 176.300 0.102 0.000 1.148 311 D CA 1.566 55.612 54.000 0.076 0.000 0.656 311 D CB -0.887 39.932 40.800 0.032 0.000 1.050 311 D HN 0.629 nan 8.370 nan 0.000 0.426 312 D N 0.000 120.484 120.400 0.140 0.000 6.856 312 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 312 D CA 0.000 54.081 54.000 0.136 0.000 0.868 312 D CB 0.000 40.911 40.800 0.185 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683