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 3f7z_1_B DATA FIRST_RESID 34 DATA SEQUENCE LSKVTTVVAT PGQGPDRPQE VSYTDTKVIG NGSFGVVYQA KLCDSGELVA DATA SEQUENCE IKKVLQDKRF KNRELQIMRK LDHCNIVRLR YFFYSSXXXX XXVYLNLVLD DATA SEQUENCE YVPETVYRVA RHYSRAKQTL PVIYVKLYMY QLFRSLAYIH SFGICHRDIK DATA SEQUENCE PQNLLLDPDT AVLKLCDFGS AKQLVRGEPN VSXICSRYYR APELIFGATD DATA SEQUENCE YTSSIDVWSA GCVLAELLLG QPIFPGDSGV DQLVEIIKVL GTPTREQIRE DATA SEQUENCE MNPNYTXXXX PQIKAHPWTK VFRPRTPPEA IALCSRLLEY TPTARLTPLE DATA SEQUENCE ACAHSFFDEL RDPNVKLPNG RDTPALFNFT TQELSSNPPL ATILIPPHAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.871 176.870 0.002 0.000 1.165 34 L CA 0.000 54.851 54.840 0.018 0.000 0.813 34 L CB 0.000 42.072 42.059 0.023 0.000 0.961 35 S N 0.196 115.892 115.700 -0.006 0.000 2.500 35 S HA -0.104 4.367 4.470 0.000 0.000 0.239 35 S C 1.008 175.589 174.600 -0.032 0.000 0.989 35 S CA 0.542 58.732 58.200 -0.016 0.000 0.951 35 S CB -0.351 62.841 63.200 -0.014 0.000 0.759 35 S HN 0.247 nan 8.310 nan 0.000 0.523 36 K N 1.285 121.663 120.400 -0.037 0.000 2.436 36 K HA 0.224 4.544 4.320 0.000 0.000 0.275 36 K C -1.071 175.470 176.600 -0.098 0.000 0.999 36 K CA -0.075 56.175 56.287 -0.061 0.000 0.980 36 K CB 0.710 33.176 32.500 -0.057 0.000 0.919 36 K HN 0.110 nan 8.250 nan 0.000 0.484 37 V N 3.714 123.553 119.914 -0.125 0.000 2.370 37 V HA 0.162 4.282 4.120 0.000 0.000 0.283 37 V C -0.146 175.785 176.094 -0.272 0.000 1.023 37 V CA -0.603 61.588 62.300 -0.181 0.000 0.857 37 V CB 1.633 33.374 31.823 -0.137 0.000 0.985 37 V HN 0.776 nan 8.190 nan 0.000 0.443 38 T N 3.747 118.015 114.554 -0.477 0.000 2.771 38 T HA 0.473 4.823 4.350 0.000 0.000 0.281 38 T C 0.018 174.329 174.700 -0.648 0.000 0.982 38 T CA -0.235 61.484 62.100 -0.635 0.000 0.978 38 T CB 1.182 69.456 68.868 -0.990 0.000 0.930 38 T HN 0.683 nan 8.240 nan 0.000 0.447 39 T N 3.259 117.565 114.554 -0.414 0.000 2.812 39 T HA 0.652 5.002 4.350 0.000 0.000 0.282 39 T C -0.041 174.477 174.700 -0.304 0.000 0.990 39 T CA -0.659 61.249 62.100 -0.321 0.000 0.960 39 T CB 1.090 69.830 68.868 -0.214 0.000 0.948 39 T HN 0.567 nan 8.240 nan 0.000 0.438 40 V N 0.549 120.255 119.914 -0.346 0.000 3.126 40 V HA 0.838 4.958 4.120 0.000 0.000 0.314 40 V C -0.605 175.318 176.094 -0.285 0.000 1.138 40 V CA -1.061 61.016 62.300 -0.371 0.000 1.034 40 V CB 1.901 33.248 31.823 -0.794 0.000 1.075 40 V HN 0.527 nan 8.190 nan 0.000 0.442 41 V N 2.051 121.853 119.914 -0.187 0.000 2.304 41 V HA 0.769 4.889 4.120 0.000 0.000 0.269 41 V C 0.599 176.633 176.094 -0.100 0.000 1.036 41 V CA 0.296 62.521 62.300 -0.124 0.000 0.840 41 V CB 0.234 32.026 31.823 -0.052 0.000 1.036 41 V HN 1.286 nan 8.190 nan 0.000 0.466 42 A N 3.608 126.326 122.820 -0.170 0.000 2.337 42 A HA 0.782 5.102 4.320 0.000 0.000 0.329 42 A C 0.211 177.702 177.584 -0.155 0.000 1.146 42 A CA -0.480 51.482 52.037 -0.125 0.000 0.800 42 A CB 1.067 19.976 19.000 -0.151 0.000 1.220 42 A HN 0.610 nan 8.150 nan 0.000 0.472 43 T N 4.717 119.060 114.554 -0.352 0.000 2.771 43 T HA 0.461 4.811 4.350 0.000 0.000 0.291 43 T C -2.505 172.102 174.700 -0.155 0.000 0.954 43 T CA -0.722 61.136 62.100 -0.404 0.000 1.045 43 T CB 0.800 69.114 68.868 -0.924 0.000 0.917 43 T HN 0.425 nan 8.240 nan 0.000 0.484 44 P HA 0.072 nan 4.420 nan 0.000 0.266 44 P C 1.185 178.539 177.300 0.091 0.000 1.193 44 P CA 0.043 63.211 63.100 0.114 0.000 0.770 44 P CB 0.406 32.156 31.700 0.083 0.000 0.836 45 G N 1.743 110.554 108.800 0.018 0.000 2.480 45 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 45 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 45 G C 1.010 175.957 174.900 0.079 0.000 1.200 45 G CA 1.070 46.224 45.100 0.091 0.000 0.782 45 G HN 0.475 nan 8.290 nan 0.000 0.554 46 Q N -0.587 119.226 119.800 0.021 0.000 2.280 46 Q HA 0.304 4.644 4.340 0.000 0.000 0.244 46 Q C 1.493 177.513 176.000 0.032 0.000 0.847 46 Q CA 0.270 56.086 55.803 0.021 0.000 0.945 46 Q CB 0.860 29.597 28.738 -0.002 0.000 1.115 46 Q HN 0.407 nan 8.270 nan 0.000 0.513 47 G N 1.640 110.458 108.800 0.031 0.000 2.631 47 G HA2 0.271 4.231 3.960 0.000 0.000 0.271 47 G HA3 0.271 4.231 3.960 0.000 0.000 0.271 47 G C -2.050 172.882 174.900 0.053 0.000 1.302 47 G CA -0.760 44.362 45.100 0.036 0.000 1.002 47 G HN 0.037 nan 8.290 nan 0.000 0.519 48 P HA 0.097 nan 4.420 nan 0.000 0.272 48 P C -0.464 176.872 177.300 0.062 0.000 1.230 48 P CA -0.411 62.720 63.100 0.052 0.000 0.788 48 P CB 0.673 32.397 31.700 0.040 0.000 0.949 49 D N 2.311 122.753 120.400 0.071 0.000 2.540 49 D HA 0.003 4.643 4.640 0.000 0.000 0.237 49 D C -0.256 176.070 176.300 0.044 0.000 1.181 49 D CA 0.397 54.444 54.000 0.077 0.000 1.119 49 D CB -0.251 40.609 40.800 0.100 0.000 1.119 49 D HN 0.098 nan 8.370 nan 0.000 0.498 50 R N 3.364 123.881 120.500 0.029 0.000 2.545 50 R HA 0.293 4.633 4.340 0.000 0.000 0.289 50 R C -2.615 173.686 176.300 0.001 0.000 1.327 50 R CA -1.598 54.513 56.100 0.017 0.000 1.040 50 R CB 1.836 32.149 30.300 0.022 0.000 1.176 50 R HN 0.164 nan 8.270 nan 0.000 0.518 51 P HA 0.059 nan 4.420 nan 0.000 0.272 51 P C -0.680 176.594 177.300 -0.043 0.000 1.223 51 P CA -0.107 62.966 63.100 -0.046 0.000 0.784 51 P CB 0.695 32.367 31.700 -0.046 0.000 0.923 52 Q N -0.573 119.181 119.800 -0.077 0.000 2.456 52 Q HA 0.498 4.838 4.340 0.000 0.000 0.283 52 Q C -0.950 174.956 176.000 -0.158 0.000 1.084 52 Q CA -1.062 54.685 55.803 -0.094 0.000 0.801 52 Q CB 1.674 30.369 28.738 -0.072 0.000 1.434 52 Q HN 0.296 nan 8.270 nan 0.000 0.419 53 E N 0.680 120.796 120.200 -0.139 0.000 2.376 53 E HA 0.289 4.639 4.350 0.000 0.000 0.266 53 E C -1.085 175.383 176.600 -0.221 0.000 1.009 53 E CA -0.038 56.262 56.400 -0.166 0.000 0.902 53 E CB 1.160 30.786 29.700 -0.123 0.000 0.972 53 E HN 0.279 nan 8.360 nan 0.000 0.439 54 V N 2.949 122.701 119.914 -0.270 0.000 2.623 54 V HA 0.223 4.343 4.120 0.000 0.000 0.304 54 V C -0.513 175.465 176.094 -0.194 0.000 1.054 54 V CA -0.721 61.404 62.300 -0.290 0.000 0.882 54 V CB 2.172 33.695 31.823 -0.500 0.000 1.002 54 V HN 0.569 nan 8.190 nan 0.000 0.424 55 S N 4.184 119.807 115.700 -0.129 0.000 2.475 55 S HA 0.847 5.317 4.470 0.000 0.000 0.298 55 S C -1.036 173.561 174.600 -0.005 0.000 1.119 55 S CA -0.496 57.624 58.200 -0.134 0.000 1.085 55 S CB 1.179 64.301 63.200 -0.131 0.000 1.028 55 S HN 0.739 nan 8.310 nan 0.000 0.489 56 Y N -0.725 119.499 120.300 -0.127 0.000 2.609 56 Y HA 0.888 5.439 4.550 0.000 0.000 0.342 56 Y C -0.161 175.696 175.900 -0.072 0.000 1.058 56 Y CA -0.931 57.118 58.100 -0.084 0.000 1.055 56 Y CB 1.298 39.718 38.460 -0.066 0.000 1.292 56 Y HN 0.546 nan 8.280 nan 0.000 0.476 57 T N -0.942 113.676 114.554 0.105 0.000 2.647 57 T HA 0.349 4.700 4.350 0.000 0.000 0.295 57 T C -1.437 173.313 174.700 0.083 0.000 1.126 57 T CA -0.107 62.010 62.100 0.028 0.000 1.040 57 T CB 0.702 69.556 68.868 -0.024 0.000 1.472 57 T HN 0.826 nan 8.240 nan 0.000 0.500 58 D N 1.164 121.589 120.400 0.042 0.000 2.701 58 D HA -0.105 4.535 4.640 0.000 0.000 0.235 58 D C -0.342 176.004 176.300 0.077 0.000 1.155 58 D CA 1.068 55.093 54.000 0.043 0.000 0.649 58 D CB -1.757 39.054 40.800 0.019 0.000 1.050 58 D HN 0.521 nan 8.370 nan 0.000 0.425 59 T N 0.996 115.617 114.554 0.111 0.000 2.761 59 T HA 0.364 4.714 4.350 0.000 0.000 0.296 59 T C 0.749 175.555 174.700 0.178 0.000 0.934 59 T CA -0.338 61.860 62.100 0.163 0.000 1.091 59 T CB 1.112 70.086 68.868 0.176 0.000 0.896 59 T HN 0.260 nan 8.240 nan 0.000 0.515 60 K N 1.006 121.537 120.400 0.218 0.000 2.469 60 K HA 0.649 4.969 4.320 0.000 0.000 0.254 60 K C -1.159 175.567 176.600 0.209 0.000 0.939 60 K CA -1.120 55.284 56.287 0.195 0.000 0.812 60 K CB 1.332 33.895 32.500 0.105 0.000 1.301 60 K HN 0.177 nan 8.250 nan 0.000 0.433 61 V N 3.294 123.264 119.914 0.094 0.000 2.585 61 V HA 0.034 4.154 4.120 0.000 0.000 0.296 61 V C 1.143 177.208 176.094 -0.049 0.000 1.035 61 V CA 0.139 62.370 62.300 -0.114 0.000 1.084 61 V CB 0.093 31.833 31.823 -0.139 0.000 0.953 61 V HN 0.922 nan 8.190 nan 0.000 0.483 62 I N 1.186 121.714 120.570 -0.069 0.000 4.592 62 I HA 0.695 4.865 4.170 0.000 0.000 0.329 62 I C 0.719 176.829 176.117 -0.012 0.000 1.309 62 I CA 0.237 61.538 61.300 0.002 0.000 1.243 62 I CB 0.779 38.825 38.000 0.077 0.000 1.241 62 I HN 0.622 nan 8.210 nan 0.000 0.434 63 G N 0.463 109.231 108.800 -0.053 0.000 2.708 63 G HA2 0.623 4.584 3.960 0.000 0.000 0.289 63 G HA3 0.623 4.584 3.960 0.000 0.000 0.289 63 G C -2.235 172.620 174.900 -0.075 0.000 1.416 63 G CA -0.645 44.438 45.100 -0.028 0.000 0.829 63 G HN 0.109 nan 8.290 nan 0.000 0.480 64 N N -1.922 116.735 118.700 -0.071 0.000 2.446 64 N HA 0.708 5.448 4.740 0.000 0.000 0.272 64 N C -0.262 175.063 175.510 -0.309 0.000 1.127 64 N CA 0.380 53.321 53.050 -0.182 0.000 0.896 64 N CB 2.304 40.701 38.487 -0.150 0.000 1.658 64 N HN 1.109 nan 8.380 nan 0.000 0.483 65 G N -0.641 107.754 108.800 -0.674 0.000 2.600 65 G HA2 0.261 4.222 3.960 0.000 0.000 0.293 65 G HA3 0.261 4.222 3.960 0.000 0.000 0.293 65 G C -0.126 174.250 174.900 -0.873 0.000 1.408 65 G CA -0.449 44.086 45.100 -0.943 0.000 0.782 65 G HN 0.365 nan 8.290 nan 0.000 0.482 66 S N -0.721 114.645 115.700 -0.558 0.000 2.442 66 S HA -0.058 4.412 4.470 0.000 0.000 0.236 66 S C 1.995 176.495 174.600 -0.167 0.000 1.007 66 S CA 2.204 60.258 58.200 -0.243 0.000 0.965 66 S CB -0.476 62.686 63.200 -0.063 0.000 0.773 66 S HN 0.525 nan 8.310 nan 0.000 0.504 67 F N 0.433 120.396 119.950 0.023 0.000 2.163 67 F HA 0.454 4.982 4.527 0.001 0.000 0.297 67 F C 1.327 177.168 175.800 0.069 0.000 1.094 67 F CA 0.430 58.455 58.000 0.041 0.000 1.290 67 F CB -0.854 38.162 39.000 0.027 0.000 1.017 67 F HN 0.249 nan 8.300 nan 0.000 0.483 68 G N 0.040 108.677 108.800 -0.271 0.000 2.403 68 G HA2 0.295 4.255 3.960 0.000 0.000 0.223 68 G HA3 0.295 4.255 3.960 0.000 0.000 0.223 68 G C -1.664 173.161 174.900 -0.124 0.000 1.287 68 G CA -0.404 44.659 45.100 -0.061 0.000 0.982 68 G HN 0.185 nan 8.290 nan 0.000 0.471 69 V N -0.022 119.888 119.914 -0.006 0.000 2.732 69 V HA 0.745 4.865 4.120 0.000 0.000 0.310 69 V C 0.094 176.147 176.094 -0.067 0.000 1.053 69 V CA -0.716 61.494 62.300 -0.150 0.000 0.957 69 V CB 1.608 33.187 31.823 -0.406 0.000 1.018 69 V HN 0.812 nan 8.190 nan 0.000 0.452 70 V N 3.041 122.862 119.914 -0.155 0.000 2.487 70 V HA 0.517 4.637 4.120 0.000 0.000 0.298 70 V C -1.113 174.873 176.094 -0.179 0.000 1.028 70 V CA -0.681 61.590 62.300 -0.047 0.000 0.860 70 V CB 1.349 33.207 31.823 0.058 0.000 0.991 70 V HN 0.733 nan 8.190 nan 0.000 0.427 71 Y N 1.700 122.036 120.300 0.059 0.000 2.528 71 Y HA 0.568 5.118 4.550 0.001 0.000 0.335 71 Y C 0.317 176.263 175.900 0.076 0.000 1.093 71 Y CA -0.704 57.431 58.100 0.059 0.000 1.134 71 Y CB 1.371 39.858 38.460 0.044 0.000 1.253 71 Y HN 0.477 nan 8.280 nan 0.000 0.478 72 Q N 1.516 121.462 119.800 0.243 0.000 2.293 72 Q HA 0.793 5.133 4.340 0.000 0.000 0.261 72 Q C -1.494 174.561 176.000 0.092 0.000 0.960 72 Q CA -0.670 55.217 55.803 0.141 0.000 0.882 72 Q CB 1.708 30.490 28.738 0.073 0.000 1.275 72 Q HN 0.882 nan 8.270 nan 0.000 0.445 73 A N 3.695 126.532 122.820 0.028 0.000 2.569 73 A HA 0.644 4.964 4.320 0.000 0.000 0.290 73 A C -1.612 175.975 177.584 0.004 0.000 1.136 73 A CA -0.735 51.327 52.037 0.043 0.000 0.710 73 A CB 1.876 20.890 19.000 0.023 0.000 1.303 73 A HN 0.633 nan 8.150 nan 0.000 0.413 74 K N 1.489 121.918 120.400 0.048 0.000 2.358 74 K HA 0.568 4.888 4.320 0.000 0.000 0.260 74 K C -1.229 175.417 176.600 0.076 0.000 0.956 74 K CA -0.488 55.814 56.287 0.026 0.000 0.834 74 K CB 0.815 33.317 32.500 0.003 0.000 1.102 74 K HN 0.690 nan 8.250 nan 0.000 0.431 75 L N 4.400 125.663 121.223 0.067 0.000 2.462 75 L HA 0.008 4.348 4.340 0.000 0.000 0.272 75 L C 1.451 178.347 176.870 0.045 0.000 1.166 75 L CA -0.707 54.180 54.840 0.079 0.000 0.880 75 L CB 0.591 42.699 42.059 0.082 0.000 1.142 75 L HN 0.891 nan 8.230 nan 0.000 0.473 76 C N 1.041 120.359 119.300 0.030 0.000 2.425 76 C HA -0.148 4.312 4.460 0.000 0.000 0.277 76 C C 2.297 177.286 174.990 -0.001 0.000 1.280 76 C CA 0.994 60.013 59.018 0.001 0.000 1.744 76 C CB -0.790 26.935 27.740 -0.025 0.000 1.989 76 C HN 0.987 nan 8.230 nan 0.000 0.491 77 D N 0.565 120.967 120.400 0.002 0.000 2.289 77 D HA -0.075 4.565 4.640 0.000 0.000 0.207 77 D C 1.743 178.050 176.300 0.012 0.000 0.966 77 D CA 1.703 55.705 54.000 0.002 0.000 0.868 77 D CB -0.235 40.565 40.800 -0.000 0.000 0.943 77 D HN 0.602 nan 8.370 nan 0.000 0.514 78 S N -1.650 114.063 115.700 0.022 0.000 2.554 78 S HA 0.379 4.850 4.470 0.000 0.000 0.227 78 S C 1.878 176.489 174.600 0.017 0.000 1.050 78 S CA 0.558 58.773 58.200 0.024 0.000 0.927 78 S CB 0.508 63.731 63.200 0.038 0.000 0.859 78 S HN 0.425 nan 8.310 nan 0.000 0.494 79 G N 1.409 110.218 108.800 0.015 0.000 2.189 79 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 79 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 79 G C -0.166 174.737 174.900 0.004 0.000 0.975 79 G CA 0.427 45.531 45.100 0.006 0.000 0.644 79 G HN 0.614 nan 8.290 nan 0.000 0.537 80 E N -0.035 120.175 120.200 0.017 0.000 2.373 80 E HA 0.419 4.769 4.350 0.000 0.000 0.267 80 E C 0.808 177.410 176.600 0.004 0.000 1.032 80 E CA -0.371 56.040 56.400 0.018 0.000 0.889 80 E CB 0.595 30.317 29.700 0.038 0.000 0.984 80 E HN 0.370 nan 8.360 nan 0.000 0.425 81 L N 3.257 124.466 121.223 -0.024 0.000 2.371 81 L HA 0.284 4.624 4.340 0.000 0.000 0.272 81 L C 0.067 176.946 176.870 0.015 0.000 1.124 81 L CA -0.477 54.302 54.840 -0.102 0.000 0.816 81 L CB 0.719 42.572 42.059 -0.344 0.000 1.129 81 L HN 0.322 nan 8.230 nan 0.000 0.448 82 V N -0.173 119.753 119.914 0.019 0.000 3.078 82 V HA 0.942 5.062 4.120 0.000 0.000 0.311 82 V C -0.455 175.744 176.094 0.175 0.000 1.138 82 V CA -0.836 61.535 62.300 0.119 0.000 1.007 82 V CB 1.762 33.629 31.823 0.074 0.000 1.045 82 V HN 0.802 nan 8.190 nan 0.000 0.432 83 A N 3.074 126.021 122.820 0.211 0.000 2.324 83 A HA 0.932 5.252 4.320 0.000 0.000 0.330 83 A C -0.625 177.028 177.584 0.115 0.000 1.165 83 A CA -0.751 51.407 52.037 0.202 0.000 0.813 83 A CB 0.821 19.934 19.000 0.188 0.000 1.197 83 A HN 0.932 nan 8.150 nan 0.000 0.484 84 I N 1.542 122.190 120.570 0.130 0.000 2.406 84 I HA 0.367 4.537 4.170 0.000 0.000 0.290 84 I C -0.021 176.194 176.117 0.164 0.000 0.999 84 I CA -0.459 60.898 61.300 0.095 0.000 1.124 84 I CB 2.016 40.020 38.000 0.006 0.000 1.289 84 I HN 0.697 nan 8.210 nan 0.000 0.441 85 K N 6.760 127.204 120.400 0.074 0.000 2.265 85 K HA 0.407 4.727 4.320 0.000 0.000 0.267 85 K C -0.840 175.795 176.600 0.059 0.000 0.994 85 K CA -0.688 55.646 56.287 0.079 0.000 0.860 85 K CB 1.207 33.708 32.500 0.002 0.000 1.099 85 K HN 0.484 nan 8.250 nan 0.000 0.448 86 K N 4.601 125.090 120.400 0.148 0.000 2.367 86 K HA 0.250 4.571 4.320 0.000 0.000 0.263 86 K C -1.053 175.680 176.600 0.220 0.000 1.000 86 K CA -0.803 55.561 56.287 0.128 0.000 0.891 86 K CB 1.330 33.914 32.500 0.141 0.000 1.117 86 K HN 0.486 nan 8.250 nan 0.000 0.443 87 V N 2.440 122.490 119.914 0.226 0.000 2.680 87 V HA 0.520 4.641 4.120 0.000 0.000 0.309 87 V C -0.597 175.694 176.094 0.330 0.000 1.052 87 V CA -1.188 61.288 62.300 0.293 0.000 0.908 87 V CB 1.387 33.328 31.823 0.195 0.000 1.001 87 V HN 0.618 nan 8.190 nan 0.000 0.431 88 L N 4.271 125.684 121.223 0.316 0.000 2.462 88 L HA 0.401 4.741 4.340 0.000 0.000 0.272 88 L C 0.392 177.314 176.870 0.086 0.000 1.166 88 L CA 0.678 55.602 54.840 0.139 0.000 0.880 88 L CB 0.268 42.363 42.059 0.060 0.000 1.142 88 L HN 0.658 nan 8.230 nan 0.000 0.473 89 Q N 1.940 121.768 119.800 0.047 0.000 2.341 89 Q HA 0.227 4.567 4.340 0.000 0.000 0.268 89 Q C 0.323 176.333 176.000 0.017 0.000 1.013 89 Q CA 0.218 56.061 55.803 0.067 0.000 0.798 89 Q CB 1.790 30.610 28.738 0.137 0.000 1.253 89 Q HN 0.746 nan 8.270 nan 0.000 0.457 90 D N 2.416 122.830 120.400 0.022 0.000 2.352 90 D HA -0.035 4.605 4.640 0.000 0.000 0.232 90 D C 0.958 177.265 176.300 0.011 0.000 1.055 90 D CA 0.442 54.446 54.000 0.006 0.000 0.891 90 D CB -0.160 nan 40.800 nan 0.000 0.897 90 D HN 0.637 nan 8.370 nan 0.000 0.529 91 K N -2.505 117.904 120.400 0.015 0.000 2.905 91 K HA -0.294 4.026 4.320 0.000 0.000 0.256 91 K C 1.598 178.210 176.600 0.020 0.000 1.008 91 K CA 1.301 57.587 56.287 -0.002 0.000 0.752 91 K CB -1.804 30.672 32.500 -0.040 0.000 1.216 91 K HN 0.600 nan 8.250 nan 0.000 0.479 92 R N -0.530 120.010 120.500 0.067 0.000 2.297 92 R HA 0.306 4.646 4.340 0.000 0.000 0.197 92 R C 0.476 176.929 176.300 0.255 0.000 0.943 92 R CA 1.534 57.703 56.100 0.113 0.000 1.038 92 R CB -0.293 30.064 30.300 0.095 0.000 0.957 92 R HN 0.293 nan 8.270 nan 0.000 0.484 93 F N -1.949 117.998 119.950 -0.006 0.000 3.265 93 F HA 0.310 4.838 4.527 0.000 0.000 0.328 93 F C -1.103 174.697 175.800 -0.001 0.000 1.117 93 F CA -1.122 56.876 58.000 -0.004 0.000 0.850 93 F CB 1.220 40.218 39.000 -0.003 0.000 1.470 93 F HN -0.092 nan 8.300 nan 0.000 0.473 94 K N 1.542 121.989 120.400 0.079 0.000 2.258 94 K HA 0.160 4.480 4.320 0.000 0.000 0.264 94 K C -0.489 176.205 176.600 0.158 0.000 1.007 94 K CA -0.566 55.767 56.287 0.076 0.000 0.941 94 K CB 0.354 32.870 32.500 0.028 0.000 0.966 94 K HN 0.407 nan 8.250 nan 0.000 0.480 95 N N 2.273 121.021 118.700 0.080 0.000 2.444 95 N HA 0.003 4.743 4.740 0.000 0.000 0.271 95 N C 0.650 176.168 175.510 0.013 0.000 1.069 95 N CA 0.168 53.248 53.050 0.052 0.000 0.965 95 N CB 1.001 39.505 38.487 0.029 0.000 1.092 95 N HN 0.528 nan 8.380 nan 0.000 0.476 96 R N 3.147 123.659 120.500 0.020 0.000 2.062 96 R HA -0.127 4.213 4.340 0.000 0.000 0.229 96 R C 1.645 177.924 176.300 -0.035 0.000 1.128 96 R CA 1.388 57.489 56.100 0.001 0.000 0.960 96 R CB -0.091 30.212 30.300 0.006 0.000 0.855 96 R HN 0.753 nan 8.270 nan 0.000 0.432 97 E N 0.362 120.537 120.200 -0.041 0.000 2.049 97 E HA -0.256 4.094 4.350 0.000 0.000 0.198 97 E C 2.021 178.548 176.600 -0.121 0.000 1.007 97 E CA 1.589 57.954 56.400 -0.058 0.000 0.809 97 E CB -0.160 29.501 29.700 -0.064 0.000 0.749 97 E HN 0.279 nan 8.360 nan 0.000 0.450 98 L N 1.319 122.451 121.223 -0.152 0.000 1.989 98 L HA -0.250 4.091 4.340 0.000 0.000 0.211 98 L C 2.554 179.272 176.870 -0.253 0.000 1.071 98 L CA 2.238 56.924 54.840 -0.256 0.000 0.749 98 L CB -0.735 41.115 42.059 -0.349 0.000 0.890 98 L HN 0.261 nan 8.230 nan 0.000 0.431 99 Q N -0.478 119.214 119.800 -0.179 0.000 2.112 99 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 99 Q C 2.259 178.164 176.000 -0.159 0.000 0.987 99 Q CA 2.623 58.339 55.803 -0.144 0.000 0.858 99 Q CB -0.259 28.434 28.738 -0.075 0.000 0.905 99 Q HN 0.705 nan 8.270 nan 0.000 0.420 100 I N -0.073 120.404 120.570 -0.156 0.000 2.286 100 I HA -0.266 3.904 4.170 0.000 0.000 0.245 100 I C 2.262 178.199 176.117 -0.301 0.000 1.104 100 I CA 0.570 61.752 61.300 -0.197 0.000 1.397 100 I CB -0.177 37.756 38.000 -0.112 0.000 1.072 100 I HN 0.324 nan 8.210 nan 0.000 0.417 101 M N 0.227 119.644 119.600 -0.305 0.000 2.159 101 M HA -0.160 4.321 4.480 0.000 0.000 0.263 101 M C 2.281 178.434 176.300 -0.244 0.000 1.063 101 M CA 1.643 56.741 55.300 -0.336 0.000 1.110 101 M CB -1.242 31.191 32.600 -0.279 0.000 1.374 101 M HN 0.182 nan 8.290 nan 0.000 0.411 102 R N -0.206 120.168 120.500 -0.210 0.000 2.193 102 R HA -0.139 4.201 4.340 0.000 0.000 0.229 102 R C 1.899 178.117 176.300 -0.137 0.000 1.110 102 R CA 0.998 57.014 56.100 -0.141 0.000 0.988 102 R CB -0.135 30.086 30.300 -0.131 0.000 0.871 102 R HN 0.321 nan 8.270 nan 0.000 0.458 103 K N -0.086 120.182 120.400 -0.220 0.000 2.323 103 K HA 0.140 4.460 4.320 0.000 0.000 0.197 103 K C 0.167 176.594 176.600 -0.289 0.000 1.043 103 K CA 0.264 56.375 56.287 -0.292 0.000 0.997 103 K CB 0.435 32.641 32.500 -0.489 0.000 0.807 103 K HN 0.010 nan 8.250 nan 0.000 0.497 104 L N 1.644 122.732 121.223 -0.225 0.000 2.281 104 L HA 0.208 4.548 4.340 0.000 0.000 0.285 104 L C -0.508 176.403 176.870 0.068 0.000 1.074 104 L CA -0.325 54.500 54.840 -0.025 0.000 0.817 104 L CB 0.809 42.806 42.059 -0.105 0.000 1.168 104 L HN 0.017 nan 8.230 nan 0.000 0.434 105 D N 3.123 123.649 120.400 0.211 0.000 2.363 105 D HA 0.214 4.855 4.640 0.000 0.000 0.258 105 D C -1.179 175.042 176.300 -0.131 0.000 1.259 105 D CA -0.145 53.880 54.000 0.041 0.000 0.921 105 D CB 0.552 41.386 40.800 0.058 0.000 1.201 105 D HN 0.461 nan 8.370 nan 0.000 0.524 106 H N 1.296 120.172 119.070 -0.324 0.000 2.851 106 H HA 0.161 4.717 4.556 0.000 0.000 0.372 106 H C 1.249 176.427 175.328 -0.251 0.000 1.158 106 H CA -0.515 55.244 56.048 -0.482 0.000 1.159 106 H CB 2.033 31.305 29.762 -0.817 0.000 1.757 106 H HN 0.415 nan 8.280 nan 0.000 0.546 107 C N 1.785 120.733 119.300 -0.586 0.000 2.500 107 C HA 0.159 4.619 4.460 0.000 0.000 0.273 107 C C 0.926 175.836 174.990 -0.134 0.000 1.428 107 C CA 0.148 58.974 59.018 -0.319 0.000 1.766 107 C CB -1.402 26.121 27.740 -0.362 0.000 1.817 107 C HN 0.636 nan 8.230 nan 0.000 0.543 108 N N 0.463 119.205 118.700 0.070 0.000 2.273 108 N HA 0.457 5.197 4.740 0.000 0.000 0.231 108 N C -0.667 174.928 175.510 0.142 0.000 1.134 108 N CA -0.040 53.090 53.050 0.133 0.000 0.856 108 N CB 0.300 38.884 38.487 0.161 0.000 1.068 108 N HN 0.553 nan 8.380 nan 0.000 0.510 109 I N 0.697 121.347 120.570 0.134 0.000 2.533 109 I HA 0.233 4.403 4.170 0.000 0.000 0.290 109 I C -0.233 175.918 176.117 0.057 0.000 1.056 109 I CA -1.182 60.197 61.300 0.131 0.000 1.057 109 I CB 2.449 40.551 38.000 0.169 0.000 1.240 109 I HN -0.253 nan 8.210 nan 0.000 0.423 110 V N 6.048 126.003 119.914 0.068 0.000 2.539 110 V HA -0.034 4.086 4.120 0.000 0.000 0.300 110 V C 0.839 176.921 176.094 -0.019 0.000 1.019 110 V CA 0.290 62.602 62.300 0.021 0.000 1.160 110 V CB -0.079 31.767 31.823 0.038 0.000 0.901 110 V HN 0.682 nan 8.190 nan 0.000 0.481 111 R N 4.033 124.511 120.500 -0.035 0.000 2.389 111 R HA 0.305 4.645 4.340 0.000 0.000 0.295 111 R C -0.376 175.886 176.300 -0.063 0.000 1.075 111 R CA -0.776 55.287 56.100 -0.061 0.000 1.005 111 R CB 0.588 30.850 30.300 -0.064 0.000 0.987 111 R HN 0.623 nan 8.270 nan 0.000 0.452 112 L N 5.529 126.704 121.223 -0.081 0.000 2.342 112 L HA 0.207 4.547 4.340 0.000 0.000 0.285 112 L C 0.620 177.438 176.870 -0.087 0.000 1.095 112 L CA 0.438 55.242 54.840 -0.060 0.000 0.843 112 L CB 0.694 42.716 42.059 -0.062 0.000 1.201 112 L HN 0.707 nan 8.230 nan 0.000 0.445 113 R N 3.715 124.138 120.500 -0.127 0.000 2.066 113 R HA 0.175 4.515 4.340 0.000 0.000 0.224 113 R C -0.476 175.473 176.300 -0.585 0.000 1.122 113 R CA 1.124 56.993 56.100 -0.385 0.000 0.974 113 R CB 0.058 30.122 30.300 -0.394 0.000 0.871 113 R HN 0.568 nan 8.270 nan 0.000 0.435 114 Y N -1.118 119.231 120.300 0.083 0.000 2.588 114 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 114 Y C -0.820 175.187 175.900 0.178 0.000 1.065 114 Y CA -1.752 56.401 58.100 0.088 0.000 1.038 114 Y CB 1.646 40.142 38.460 0.061 0.000 1.297 114 Y HN -0.117 nan 8.280 nan 0.000 0.467 115 F N 1.027 121.094 119.950 0.195 0.000 2.577 115 F HA 0.939 5.467 4.527 0.000 0.000 0.318 115 F C -1.455 174.390 175.800 0.075 0.000 1.065 115 F CA -1.671 56.337 58.000 0.012 0.000 0.929 115 F CB 1.810 40.731 39.000 -0.132 0.000 1.237 115 F HN 0.346 nan 8.300 nan 0.000 0.468 116 F N -0.148 119.735 119.950 -0.112 0.000 2.686 116 F HA 0.737 5.264 4.527 0.000 0.000 0.311 116 F C -2.396 173.232 175.800 -0.286 0.000 1.128 116 F CA -2.026 55.853 58.000 -0.200 0.000 0.946 116 F CB 1.109 40.066 39.000 -0.072 0.000 1.336 116 F HN 0.538 nan 8.300 nan 0.000 0.457 117 Y N 1.085 121.572 120.300 0.312 0.000 2.446 117 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 117 Y C 0.180 176.259 175.900 0.298 0.000 1.055 117 Y CA -0.490 57.737 58.100 0.213 0.000 1.101 117 Y CB 2.250 40.816 38.460 0.176 0.000 1.221 117 Y HN 0.854 nan 8.280 nan 0.000 0.460 118 S N -0.075 115.870 115.700 0.408 0.000 2.618 118 S HA 0.752 5.223 4.470 0.000 0.000 0.277 118 S C -0.660 174.154 174.600 0.358 0.000 1.138 118 S CA -0.947 57.471 58.200 0.363 0.000 0.844 118 S CB 1.397 64.803 63.200 0.344 0.000 1.127 118 S HN 0.682 nan 8.310 nan 0.000 0.474 127 Y N 4.165 124.558 120.300 0.155 0.000 2.327 127 Y HA 0.670 5.220 4.550 0.000 0.000 0.336 127 Y C 0.178 176.172 175.900 0.156 0.000 1.035 127 Y CA -0.469 57.714 58.100 0.138 0.000 1.165 127 Y CB 1.736 40.261 38.460 0.110 0.000 1.181 127 Y HN 0.659 nan 8.280 nan 0.000 0.494 128 L N 5.286 126.662 121.223 0.256 0.000 2.307 128 L HA 0.445 4.785 4.340 0.000 0.000 0.282 128 L C -0.916 175.864 176.870 -0.150 0.000 1.051 128 L CA -0.359 54.487 54.840 0.009 0.000 0.804 128 L CB 0.645 42.725 42.059 0.036 0.000 1.197 128 L HN 0.579 nan 8.230 nan 0.000 0.431 129 N N 6.431 124.853 118.700 -0.464 0.000 2.354 129 N HA 0.417 5.157 4.740 0.000 0.000 0.287 129 N C -1.448 173.794 175.510 -0.447 0.000 1.016 129 N CA -0.536 52.151 53.050 -0.605 0.000 0.871 129 N CB 2.086 39.729 38.487 -1.407 0.000 1.299 129 N HN 0.534 nan 8.380 nan 0.000 0.482 130 L N 2.083 123.183 121.223 -0.206 0.000 2.287 130 L HA 0.456 4.796 4.340 0.000 0.000 0.287 130 L C -0.160 176.704 176.870 -0.010 0.000 1.022 130 L CA -1.031 53.767 54.840 -0.069 0.000 0.814 130 L CB 1.643 43.665 42.059 -0.063 0.000 1.217 130 L HN 0.141 nan 8.230 nan 0.000 0.420 131 V N 5.537 125.501 119.914 0.082 0.000 2.348 131 V HA 0.376 4.496 4.120 0.000 0.000 0.270 131 V C 0.216 176.357 176.094 0.080 0.000 1.037 131 V CA -0.243 62.128 62.300 0.118 0.000 0.872 131 V CB 1.177 33.153 31.823 0.255 0.000 1.002 131 V HN 0.522 nan 8.190 nan 0.000 0.464 132 L N 3.820 125.079 121.223 0.060 0.000 2.334 132 L HA 0.553 4.894 4.340 0.000 0.000 0.273 132 L C -0.011 176.895 176.870 0.059 0.000 1.013 132 L CA -1.076 53.787 54.840 0.038 0.000 0.816 132 L CB 1.933 44.010 42.059 0.029 0.000 1.278 132 L HN 0.741 nan 8.230 nan 0.000 0.431 133 D N 0.163 120.583 120.400 0.034 0.000 2.493 133 D HA -0.040 4.601 4.640 0.000 0.000 0.240 133 D C -0.650 175.702 176.300 0.087 0.000 1.142 133 D CA 0.127 54.160 54.000 0.055 0.000 0.872 133 D CB 0.461 41.271 40.800 0.016 0.000 1.173 133 D HN 0.345 nan 8.370 nan 0.000 0.467 134 Y N 2.822 123.125 120.300 0.005 0.000 2.319 134 Y HA 0.425 4.975 4.550 0.000 0.000 0.328 134 Y C -0.866 175.034 175.900 -0.000 0.000 1.133 134 Y CA -0.492 57.613 58.100 0.008 0.000 1.265 134 Y CB 0.829 39.298 38.460 0.015 0.000 1.218 134 Y HN 0.333 nan 8.280 nan 0.000 0.508 135 V N 8.389 127.937 119.914 -0.610 0.000 2.638 135 V HA 0.280 4.401 4.120 0.000 0.000 0.306 135 V C -1.919 173.775 176.094 -0.665 0.000 1.052 135 V CA -1.397 60.651 62.300 -0.419 0.000 0.885 135 V CB 1.816 33.501 31.823 -0.230 0.000 0.999 135 V HN 0.759 nan 8.190 nan 0.000 0.424 136 P HA 0.080 nan 4.420 nan 0.000 0.227 136 P C 0.150 177.369 177.300 -0.135 0.000 1.161 136 P CA 0.802 63.797 63.100 -0.174 0.000 0.788 136 P CB 1.048 32.789 31.700 0.068 0.000 0.822 137 E N -0.477 119.634 120.200 -0.148 0.000 2.410 137 E HA 0.526 4.876 4.350 0.000 0.000 0.269 137 E C -0.955 175.565 176.600 -0.133 0.000 0.937 137 E CA -0.681 55.651 56.400 -0.114 0.000 0.793 137 E CB 1.699 31.338 29.700 -0.103 0.000 1.314 137 E HN -0.084 nan 8.360 nan 0.000 0.447 138 T N -1.729 112.764 114.554 -0.101 0.000 2.906 138 T HA 0.353 4.703 4.350 0.000 0.000 0.295 138 T C 0.642 175.279 174.700 -0.104 0.000 1.075 138 T CA -0.523 61.518 62.100 -0.098 0.000 1.005 138 T CB 1.100 69.957 68.868 -0.018 0.000 1.136 138 T HN 0.142 nan 8.240 nan 0.000 0.498 139 V N 1.033 120.870 119.914 -0.128 0.000 2.490 139 V HA -0.082 4.038 4.120 0.000 0.000 0.250 139 V C 2.061 178.169 176.094 0.024 0.000 1.061 139 V CA 1.902 64.136 62.300 -0.110 0.000 1.064 139 V CB -1.264 30.486 31.823 -0.121 0.000 0.670 139 V HN 0.895 nan 8.190 nan 0.000 0.461 140 Y N 1.285 121.558 120.300 -0.046 0.000 2.114 140 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 140 Y C 2.720 178.641 175.900 0.036 0.000 1.143 140 Y CA 1.828 59.932 58.100 0.008 0.000 1.135 140 Y CB -0.319 38.141 38.460 -0.001 0.000 0.980 140 Y HN 0.050 nan 8.280 nan 0.000 0.499 141 R N -0.577 119.870 120.500 -0.089 0.000 2.083 141 R HA -0.166 4.174 4.340 0.000 0.000 0.237 141 R C 2.228 178.474 176.300 -0.090 0.000 1.137 141 R CA 1.820 57.836 56.100 -0.141 0.000 0.951 141 R CB -0.693 29.595 30.300 -0.020 0.000 0.851 141 R HN 0.298 nan 8.270 nan 0.000 0.434 142 V N 0.646 120.541 119.914 -0.031 0.000 2.295 142 V HA -0.251 3.869 4.120 0.000 0.000 0.246 142 V C 2.394 178.603 176.094 0.192 0.000 1.049 142 V CA 2.003 64.345 62.300 0.070 0.000 1.024 142 V CB -0.672 31.177 31.823 0.044 0.000 0.648 142 V HN 0.450 nan 8.190 nan 0.000 0.447 143 A N -0.273 122.600 122.820 0.089 0.000 1.902 143 A HA -0.269 4.051 4.320 0.000 0.000 0.217 143 A C 2.393 180.014 177.584 0.061 0.000 1.181 143 A CA 2.142 54.239 52.037 0.101 0.000 0.623 143 A CB -0.569 18.470 19.000 0.065 0.000 0.818 143 A HN 0.489 nan 8.150 nan 0.000 0.443 144 R N -1.522 118.907 120.500 -0.117 0.000 2.066 144 R HA -0.199 4.142 4.340 0.000 0.000 0.232 144 R C 2.169 178.449 176.300 -0.034 0.000 1.131 144 R CA 1.848 57.853 56.100 -0.158 0.000 0.955 144 R CB -0.488 29.563 30.300 -0.415 0.000 0.851 144 R HN 0.759 nan 8.270 nan 0.000 0.432 145 H N -0.827 118.195 119.070 -0.080 0.000 2.319 145 H HA -0.216 4.340 4.556 0.000 0.000 0.297 145 H C 1.590 176.851 175.328 -0.112 0.000 1.097 145 H CA 2.560 58.547 56.048 -0.102 0.000 1.285 145 H CB -0.275 29.405 29.762 -0.137 0.000 1.368 145 H HN 0.284 nan 8.280 nan 0.000 0.495 146 Y N -0.480 119.862 120.300 0.069 0.000 2.145 146 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 146 Y C 3.262 179.146 175.900 -0.027 0.000 1.145 146 Y CA 1.641 59.761 58.100 0.033 0.000 1.148 146 Y CB -0.687 37.816 38.460 0.071 0.000 0.981 146 Y HN 0.240 nan 8.280 nan 0.000 0.507 147 S N -0.171 115.604 115.700 0.124 0.000 2.370 147 S HA -0.224 4.246 4.470 0.000 0.000 0.226 147 S C 2.117 176.713 174.600 -0.008 0.000 1.033 147 S CA 1.495 59.728 58.200 0.055 0.000 1.011 147 S CB -0.194 63.034 63.200 0.045 0.000 0.852 147 S HN 0.374 nan 8.310 nan 0.000 0.457 148 R N 0.289 120.752 120.500 -0.062 0.000 2.148 148 R HA 0.101 4.441 4.340 0.000 0.000 0.227 148 R C 2.144 178.369 176.300 -0.125 0.000 1.103 148 R CA 1.127 57.171 56.100 -0.093 0.000 0.983 148 R CB -0.265 29.960 30.300 -0.124 0.000 0.874 148 R HN 0.421 nan 8.270 nan 0.000 0.451 149 A N 0.353 123.066 122.820 -0.179 0.000 2.251 149 A HA 0.041 4.361 4.320 0.000 0.000 0.209 149 A C 0.391 177.933 177.584 -0.070 0.000 1.187 149 A CA 0.193 52.126 52.037 -0.174 0.000 0.823 149 A CB 0.029 18.850 19.000 -0.298 0.000 0.846 149 A HN 0.264 nan 8.150 nan 0.000 0.486 150 K N -1.211 119.172 120.400 -0.027 0.000 3.281 150 K HA -0.150 4.170 4.320 0.000 0.000 0.295 150 K C -0.366 176.264 176.600 0.050 0.000 1.233 150 K CA 1.057 57.352 56.287 0.013 0.000 0.866 150 K CB -1.046 31.456 32.500 0.003 0.000 1.265 150 K HN 0.604 nan 8.250 nan 0.000 0.482 151 Q N 0.167 120.021 119.800 0.090 0.000 2.204 151 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 151 Q C 0.201 176.356 176.000 0.257 0.000 0.981 151 Q CA -0.189 55.723 55.803 0.182 0.000 0.897 151 Q CB 1.701 30.576 28.738 0.228 0.000 1.273 151 Q HN 0.190 nan 8.270 nan 0.000 0.464 152 T N -0.380 114.303 114.554 0.215 0.000 2.867 152 T HA 0.435 4.785 4.350 0.000 0.000 0.282 152 T C 0.099 174.770 174.700 -0.048 0.000 1.000 152 T CA -0.831 61.330 62.100 0.100 0.000 1.042 152 T CB 0.883 69.784 68.868 0.054 0.000 0.973 152 T HN 0.396 nan 8.240 nan 0.000 0.465 153 L N 4.287 125.323 121.223 -0.312 0.000 2.418 153 L HA 0.347 4.687 4.340 0.000 0.000 0.274 153 L C -2.367 174.371 176.870 -0.221 0.000 1.135 153 L CA -1.511 52.935 54.840 -0.656 0.000 0.870 153 L CB -0.212 41.539 42.059 -0.514 0.000 1.154 153 L HN 0.398 nan 8.230 nan 0.000 0.462 154 P HA -0.074 nan 4.420 nan 0.000 0.263 154 P C 0.978 178.234 177.300 -0.074 0.000 1.175 154 P CA -0.025 63.048 63.100 -0.045 0.000 0.761 154 P CB 0.614 32.300 31.700 -0.023 0.000 0.794 155 V N 3.763 123.637 119.914 -0.067 0.000 2.453 155 V HA -0.243 3.877 4.120 0.000 0.000 0.252 155 V C 2.081 178.097 176.094 -0.129 0.000 1.068 155 V CA 1.561 63.837 62.300 -0.039 0.000 1.070 155 V CB -0.880 30.944 31.823 0.003 0.000 0.664 155 V HN 0.579 nan 8.190 nan 0.000 0.461 156 I N -0.710 119.717 120.570 -0.237 0.000 2.264 156 I HA -0.243 3.927 4.170 0.000 0.000 0.248 156 I C 2.050 177.927 176.117 -0.401 0.000 1.111 156 I CA 1.839 62.931 61.300 -0.347 0.000 1.382 156 I CB -0.437 37.307 38.000 -0.427 0.000 1.060 156 I HN 0.357 nan 8.210 nan 0.000 0.418 157 Y N -0.685 119.422 120.300 -0.323 0.000 2.337 157 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 157 Y C 2.527 178.070 175.900 -0.596 0.000 1.123 157 Y CA 1.161 58.865 58.100 -0.660 0.000 1.201 157 Y CB -1.043 36.986 38.460 -0.719 0.000 1.011 157 Y HN -0.034 nan 8.280 nan 0.000 0.545 158 V N 0.247 120.118 119.914 -0.071 0.000 2.332 158 V HA -0.330 3.791 4.120 0.000 0.000 0.248 158 V C 2.136 178.388 176.094 0.262 0.000 1.055 158 V CA 2.028 64.403 62.300 0.125 0.000 1.038 158 V CB -0.571 31.371 31.823 0.199 0.000 0.651 158 V HN 0.332 nan 8.190 nan 0.000 0.450 159 K N -0.232 120.233 120.400 0.110 0.000 2.026 159 K HA -0.117 4.203 4.320 0.000 0.000 0.208 159 K C 2.129 178.905 176.600 0.294 0.000 1.048 159 K CA 1.408 57.807 56.287 0.187 0.000 0.929 159 K CB -0.347 32.019 32.500 -0.222 0.000 0.713 159 K HN 0.314 nan 8.250 nan 0.000 0.439 160 L N -0.146 121.101 121.223 0.040 0.000 2.017 160 L HA -0.215 4.125 4.340 0.000 0.000 0.208 160 L C 2.401 179.415 176.870 0.240 0.000 1.073 160 L CA 1.216 56.087 54.840 0.052 0.000 0.745 160 L CB -0.460 41.571 42.059 -0.046 0.000 0.894 160 L HN 0.174 nan 8.230 nan 0.000 0.432 161 Y N -1.184 119.208 120.300 0.153 0.000 2.133 161 Y HA -0.206 4.345 4.550 0.000 0.000 0.287 161 Y C 2.620 178.558 175.900 0.064 0.000 1.134 161 Y CA 0.679 58.831 58.100 0.087 0.000 1.133 161 Y CB -0.838 37.663 38.460 0.068 0.000 0.987 161 Y HN 0.095 nan 8.280 nan 0.000 0.502 162 M N -1.151 118.643 119.600 0.323 0.000 2.080 162 M HA -0.257 4.223 4.480 0.000 0.000 0.260 162 M C 2.211 178.580 176.300 0.116 0.000 1.068 162 M CA 1.456 56.894 55.300 0.231 0.000 1.109 162 M CB -1.800 31.150 32.600 0.583 0.000 1.342 162 M HN 0.370 nan 8.290 nan 0.000 0.405 163 Y N 1.444 121.681 120.300 -0.104 0.000 2.114 163 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 163 Y C 2.449 178.256 175.900 -0.154 0.000 1.165 163 Y CA 2.201 60.004 58.100 -0.494 0.000 1.148 163 Y CB -0.331 37.778 38.460 -0.585 0.000 0.972 163 Y HN 0.355 nan 8.280 nan 0.000 0.504 164 Q N -0.832 119.017 119.800 0.081 0.000 2.224 164 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 164 Q C 2.120 178.076 176.000 -0.073 0.000 0.970 164 Q CA 1.198 57.019 55.803 0.030 0.000 0.865 164 Q CB -0.222 28.573 28.738 0.095 0.000 0.922 164 Q HN 0.492 nan 8.270 nan 0.000 0.445 165 L N -0.382 120.760 121.223 -0.134 0.000 2.093 165 L HA -0.108 4.232 4.340 0.000 0.000 0.208 165 L C 1.620 178.323 176.870 -0.278 0.000 1.085 165 L CA 1.728 56.416 54.840 -0.253 0.000 0.755 165 L CB -0.440 41.394 42.059 -0.375 0.000 0.904 165 L HN 0.067 nan 8.230 nan 0.000 0.435 166 F N -0.072 119.774 119.950 -0.173 0.000 2.206 166 F HA -0.045 4.482 4.527 0.000 0.000 0.298 166 F C 2.687 178.361 175.800 -0.210 0.000 1.090 166 F CA 1.101 58.989 58.000 -0.188 0.000 1.323 166 F CB -0.585 38.291 39.000 -0.207 0.000 1.028 166 F HN 0.033 nan 8.300 nan 0.000 0.492 167 R N 0.024 120.467 120.500 -0.095 0.000 2.073 167 R HA -0.158 4.182 4.340 0.000 0.000 0.234 167 R C 2.570 178.782 176.300 -0.147 0.000 1.134 167 R CA 1.740 57.799 56.100 -0.070 0.000 0.952 167 R CB -0.622 29.622 30.300 -0.095 0.000 0.850 167 R HN 0.374 nan 8.270 nan 0.000 0.433 168 S N 0.666 116.260 115.700 -0.177 0.000 2.382 168 S HA -0.108 4.363 4.470 0.000 0.000 0.228 168 S C 2.075 176.595 174.600 -0.134 0.000 1.027 168 S CA 0.884 58.943 58.200 -0.235 0.000 0.991 168 S CB -0.389 62.757 63.200 -0.090 0.000 0.823 168 S HN 0.241 nan 8.310 nan 0.000 0.469 169 L N 1.291 122.411 121.223 -0.172 0.000 2.027 169 L HA -0.015 4.326 4.340 0.000 0.000 0.206 169 L C 3.295 179.935 176.870 -0.383 0.000 1.074 169 L CA 1.228 55.856 54.840 -0.353 0.000 0.745 169 L CB -0.995 40.883 42.059 -0.301 0.000 0.898 169 L HN 0.490 nan 8.230 nan 0.000 0.433 170 A N -0.618 122.128 122.820 -0.124 0.000 1.908 170 A HA -0.309 4.012 4.320 0.000 0.000 0.218 170 A C 2.188 179.801 177.584 0.048 0.000 1.181 170 A CA 1.796 53.832 52.037 -0.001 0.000 0.627 170 A CB -0.980 18.069 19.000 0.082 0.000 0.818 170 A HN 0.499 nan 8.150 nan 0.000 0.445 171 Y N 1.194 121.431 120.300 -0.104 0.000 2.089 171 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 171 Y C 2.170 178.157 175.900 0.145 0.000 1.139 171 Y CA 2.250 60.324 58.100 -0.044 0.000 1.123 171 Y CB -0.279 38.003 38.460 -0.296 0.000 0.980 171 Y HN 0.406 nan 8.280 nan 0.000 0.493 172 I N -2.431 118.201 120.570 0.103 0.000 2.493 172 I HA -0.232 3.938 4.170 0.000 0.000 0.254 172 I C 1.863 178.158 176.117 0.296 0.000 1.160 172 I CA 1.791 63.216 61.300 0.209 0.000 1.445 172 I CB -0.900 37.296 38.000 0.327 0.000 1.086 172 I HN 0.261 nan 8.210 nan 0.000 0.433 173 H N 1.326 120.456 119.070 0.100 0.000 2.462 173 H HA -0.064 4.492 4.556 0.000 0.000 0.292 173 H C 2.616 177.950 175.328 0.010 0.000 1.049 173 H CA 0.945 57.039 56.048 0.077 0.000 1.334 173 H CB 0.137 29.948 29.762 0.082 0.000 1.404 173 H HN 0.562 nan 8.280 nan 0.000 0.544 174 S N 0.784 116.506 115.700 0.037 0.000 2.399 174 S HA -0.171 4.299 4.470 0.000 0.000 0.231 174 S C 1.519 175.958 174.600 -0.269 0.000 1.022 174 S CA 0.969 59.072 58.200 -0.162 0.000 0.983 174 S CB -0.657 62.360 63.200 -0.305 0.000 0.803 174 S HN 0.291 nan 8.310 nan 0.000 0.480 175 F N 2.223 122.126 119.950 -0.079 0.000 2.811 175 F HA 0.369 4.896 4.527 0.000 0.000 0.301 175 F C 1.972 177.761 175.800 -0.019 0.000 1.151 175 F CA 0.172 58.131 58.000 -0.069 0.000 1.412 175 F CB -0.408 38.523 39.000 -0.115 0.000 1.113 175 F HN 0.410 nan 8.300 nan 0.000 0.579 176 G N 1.348 110.230 108.800 0.137 0.000 2.160 176 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 176 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 176 G C 0.154 175.118 174.900 0.108 0.000 1.008 176 G CA -0.108 45.046 45.100 0.090 0.000 0.724 176 G HN 0.354 nan 8.290 nan 0.000 0.514 177 I N 0.276 120.957 120.570 0.185 0.000 2.331 177 I HA 0.418 4.589 4.170 0.000 0.000 0.292 177 I C 0.680 176.948 176.117 0.253 0.000 0.998 177 I CA -0.742 60.672 61.300 0.189 0.000 1.267 177 I CB 1.496 39.613 38.000 0.195 0.000 1.386 177 I HN 0.212 nan 8.210 nan 0.000 0.476 178 C N 6.578 125.984 119.300 0.176 0.000 2.351 178 C HA 0.294 4.754 4.460 0.000 0.000 0.326 178 C C 1.707 176.817 174.990 0.200 0.000 1.272 178 C CA -0.416 58.716 59.018 0.190 0.000 1.650 178 C CB 0.507 28.310 27.740 0.104 0.000 2.257 178 C HN 0.880 nan 8.230 nan 0.000 0.505 179 H N 3.667 122.808 119.070 0.117 0.000 2.326 179 H HA 0.014 4.570 4.556 0.000 0.000 0.301 179 H C 1.220 176.516 175.328 -0.053 0.000 1.081 179 H CA 2.028 58.038 56.048 -0.064 0.000 1.334 179 H CB 0.105 29.759 29.762 -0.180 0.000 1.385 179 H HN 0.874 nan 8.280 nan 0.000 0.504 180 R N -0.151 120.449 120.500 0.166 0.000 3.989 180 R HA -0.181 4.159 4.340 0.000 0.000 0.377 180 R C -0.554 175.800 176.300 0.090 0.000 1.158 180 R CA 1.056 57.215 56.100 0.100 0.000 1.035 180 R CB -1.666 28.671 30.300 0.061 0.000 1.557 180 R HN 0.354 nan 8.270 nan 0.000 0.551 181 D N 0.011 120.568 120.400 0.260 0.000 2.996 181 D HA 0.145 4.786 4.640 0.000 0.000 0.343 181 D C -0.424 175.979 176.300 0.171 0.000 1.574 181 D CA -0.309 53.801 54.000 0.183 0.000 0.773 181 D CB 0.340 41.155 40.800 0.025 0.000 1.241 181 D HN 0.025 nan 8.370 nan 0.000 0.469 182 I N 2.642 123.238 120.570 0.045 0.000 2.581 182 I HA 0.135 4.305 4.170 0.000 0.000 0.285 182 I C 0.654 176.599 176.117 -0.286 0.000 1.129 182 I CA 0.608 61.766 61.300 -0.237 0.000 1.397 182 I CB -0.425 37.472 38.000 -0.171 0.000 1.399 182 I HN 0.198 nan 8.210 nan 0.000 0.537 183 K N 6.301 126.451 120.400 -0.416 0.000 2.597 183 K HA 0.477 4.797 4.320 0.000 0.000 0.282 183 K C -2.882 173.450 176.600 -0.447 0.000 0.975 183 K CA -1.346 54.505 56.287 -0.727 0.000 0.867 183 K CB 1.267 33.274 32.500 -0.822 0.000 1.465 183 K HN -0.122 nan 8.250 nan 0.000 0.417 184 P HA -0.206 nan 4.420 nan 0.000 0.217 184 P C 0.591 177.853 177.300 -0.063 0.000 1.148 184 P CA 1.440 64.472 63.100 -0.112 0.000 0.828 184 P CB 0.139 31.896 31.700 0.094 0.000 0.783 185 Q N -1.412 118.312 119.800 -0.128 0.000 2.297 185 Q HA -0.035 4.306 4.340 0.000 0.000 0.204 185 Q C 1.265 177.205 176.000 -0.100 0.000 0.962 185 Q CA 0.883 56.626 55.803 -0.099 0.000 0.879 185 Q CB -0.621 28.003 28.738 -0.189 0.000 0.947 185 Q HN 0.256 nan 8.270 nan 0.000 0.462 186 N N -0.159 118.456 118.700 -0.143 0.000 2.322 186 N HA 0.116 4.856 4.740 0.000 0.000 0.194 186 N C -0.806 174.609 175.510 -0.159 0.000 1.126 186 N CA 0.248 53.219 53.050 -0.133 0.000 0.845 186 N CB 0.538 38.947 38.487 -0.129 0.000 0.976 186 N HN 0.218 nan 8.380 nan 0.000 0.475 187 L N 1.451 122.578 121.223 -0.160 0.000 2.301 187 L HA 0.432 4.772 4.340 0.000 0.000 0.278 187 L C -0.149 176.619 176.870 -0.170 0.000 1.022 187 L CA -0.451 54.286 54.840 -0.173 0.000 0.854 187 L CB 1.044 42.987 42.059 -0.194 0.000 1.226 187 L HN -0.238 nan 8.230 nan 0.000 0.429 188 L N 4.324 125.456 121.223 -0.153 0.000 2.395 188 L HA 0.497 4.838 4.340 0.000 0.000 0.269 188 L C -0.262 176.487 176.870 -0.201 0.000 1.133 188 L CA -0.303 54.438 54.840 -0.164 0.000 0.812 188 L CB 0.986 42.957 42.059 -0.146 0.000 1.125 188 L HN 0.481 nan 8.230 nan 0.000 0.452 189 L N 2.031 123.126 121.223 -0.214 0.000 2.408 189 L HA 0.409 4.750 4.340 0.000 0.000 0.268 189 L C -0.728 176.056 176.870 -0.144 0.000 0.986 189 L CA -0.621 54.080 54.840 -0.231 0.000 0.820 189 L CB 2.403 44.249 42.059 -0.354 0.000 1.303 189 L HN 0.511 nan 8.230 nan 0.000 0.411 190 D N 4.563 124.909 120.400 -0.089 0.000 2.359 190 D HA 0.213 4.853 4.640 0.000 0.000 0.230 190 D C -1.686 174.608 176.300 -0.010 0.000 1.118 190 D CA -1.782 52.195 54.000 -0.039 0.000 0.844 190 D CB 2.103 42.894 40.800 -0.015 0.000 1.059 190 D HN 0.233 nan 8.370 nan 0.000 0.493 191 P HA -0.097 nan 4.420 nan 0.000 0.218 191 P C 0.595 177.922 177.300 0.045 0.000 1.149 191 P CA 0.763 63.864 63.100 0.001 0.000 0.817 191 P CB 0.659 32.344 31.700 -0.024 0.000 0.785 192 D N -0.414 120.009 120.400 0.039 0.000 2.183 192 D HA -0.068 4.572 4.640 0.000 0.000 0.203 192 D C 1.772 178.108 176.300 0.061 0.000 0.969 192 D CA 1.833 55.863 54.000 0.049 0.000 0.842 192 D CB -0.503 40.318 40.800 0.035 0.000 0.957 192 D HN 0.337 nan 8.370 nan 0.000 0.484 193 T N -3.306 111.283 114.554 0.058 0.000 3.010 193 T HA 0.506 4.856 4.350 0.000 0.000 0.257 193 T C 1.283 176.036 174.700 0.087 0.000 1.020 193 T CA 0.513 62.645 62.100 0.055 0.000 0.938 193 T CB 0.664 69.547 68.868 0.026 0.000 1.049 193 T HN 0.106 nan 8.240 nan 0.000 0.522 194 A N 0.530 123.436 122.820 0.142 0.000 2.816 194 A HA -0.115 4.205 4.320 0.000 0.000 0.270 194 A C 0.470 178.171 177.584 0.195 0.000 1.413 194 A CA 0.720 52.911 52.037 0.257 0.000 0.866 194 A CB -2.683 16.506 19.000 0.315 0.000 1.032 194 A HN 0.628 nan 8.150 nan 0.000 0.642 195 V N 0.047 120.008 119.914 0.080 0.000 2.637 195 V HA 0.443 4.564 4.120 0.000 0.000 0.296 195 V C 0.581 176.670 176.094 -0.008 0.000 1.046 195 V CA 0.783 63.101 62.300 0.029 0.000 1.066 195 V CB 1.468 33.284 31.823 -0.011 0.000 0.968 195 V HN 0.710 nan 8.190 nan 0.000 0.483 196 L N 5.612 126.828 121.223 -0.012 0.000 2.329 196 L HA 0.650 4.990 4.340 0.000 0.000 0.279 196 L C -0.419 176.416 176.870 -0.058 0.000 1.014 196 L CA -0.473 54.319 54.840 -0.079 0.000 0.814 196 L CB 1.434 43.451 42.059 -0.070 0.000 1.257 196 L HN 0.558 nan 8.230 nan 0.000 0.424 197 K N 4.804 125.157 120.400 -0.078 0.000 2.463 197 K HA 0.399 4.719 4.320 0.000 0.000 0.255 197 K C -1.249 175.327 176.600 -0.040 0.000 0.942 197 K CA -0.761 55.503 56.287 -0.038 0.000 0.814 197 K CB 2.116 34.595 32.500 -0.034 0.000 1.122 197 K HN 0.481 nan 8.250 nan 0.000 0.425 198 L N 4.528 125.750 121.223 -0.002 0.000 2.416 198 L HA 0.284 4.624 4.340 0.000 0.000 0.272 198 L C -0.339 176.602 176.870 0.120 0.000 1.161 198 L CA 0.242 55.069 54.840 -0.022 0.000 0.845 198 L CB 0.177 42.211 42.059 -0.041 0.000 1.119 198 L HN 0.903 nan 8.230 nan 0.000 0.464 199 C N 2.306 121.638 119.300 0.053 0.000 3.307 199 C HA 0.736 5.196 4.460 0.000 0.000 0.350 199 C C -0.207 174.855 174.990 0.120 0.000 1.549 199 C CA -0.516 58.599 59.018 0.161 0.000 1.396 199 C CB 1.181 28.956 27.740 0.058 0.000 1.970 199 C HN 1.014 nan 8.230 nan 0.000 0.441 200 D N -0.361 120.112 120.400 0.122 0.000 3.620 200 D HA -0.171 4.469 4.640 0.000 0.000 0.237 200 D C -0.624 175.553 176.300 -0.205 0.000 1.111 200 D CA 0.483 54.468 54.000 -0.026 0.000 1.070 200 D CB -1.144 39.605 40.800 -0.085 0.000 0.891 200 D HN 0.587 nan 8.370 nan 0.000 0.412 201 F N 0.725 120.555 119.950 -0.200 0.000 2.660 201 F HA 0.379 4.906 4.527 0.001 0.000 0.297 201 F C 2.231 177.877 175.800 -0.257 0.000 1.132 201 F CA 0.217 58.053 58.000 -0.273 0.000 1.372 201 F CB 0.545 39.454 39.000 -0.151 0.000 1.003 201 F HN 0.385 nan 8.300 nan 0.000 0.524 202 G N -0.894 107.804 108.800 -0.169 0.000 2.471 202 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 202 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 202 G C 1.623 176.447 174.900 -0.126 0.000 1.125 202 G CA 0.765 45.763 45.100 -0.170 0.000 0.775 202 G HN 0.318 nan 8.290 nan 0.000 0.548 203 S N -0.134 115.458 115.700 -0.179 0.000 2.540 203 S HA 0.556 5.026 4.470 0.000 0.000 0.218 203 S C 1.193 175.722 174.600 -0.120 0.000 0.977 203 S CA 0.010 58.133 58.200 -0.129 0.000 0.918 203 S CB 0.418 63.540 63.200 -0.130 0.000 0.806 203 S HN 0.596 nan 8.310 nan 0.000 0.496 204 A N 2.024 124.756 122.820 -0.147 0.000 2.366 204 A HA 0.654 4.975 4.320 0.000 0.000 0.249 204 A C 0.164 177.760 177.584 0.020 0.000 1.084 204 A CA -0.075 51.925 52.037 -0.061 0.000 0.794 204 A CB 0.405 19.434 19.000 0.048 0.000 1.034 204 A HN 0.313 nan 8.150 nan 0.000 0.491 205 K N 0.582 121.014 120.400 0.053 0.000 2.569 205 K HA 0.175 4.496 4.320 0.000 0.000 0.259 205 K C -1.139 175.491 176.600 0.049 0.000 0.932 205 K CA -0.440 55.871 56.287 0.040 0.000 0.833 205 K CB 1.372 33.886 32.500 0.023 0.000 1.340 205 K HN 0.802 nan 8.250 nan 0.000 0.429 206 Q N 4.761 124.582 119.800 0.035 0.000 2.286 206 Q HA 0.147 4.487 4.340 0.000 0.000 0.265 206 Q C -0.685 175.318 176.000 0.005 0.000 1.080 206 Q CA -0.063 55.761 55.803 0.035 0.000 0.906 206 Q CB 0.384 29.141 28.738 0.032 0.000 1.227 206 Q HN 0.482 nan 8.270 nan 0.000 0.409 207 L N 4.450 125.670 121.223 -0.004 0.000 2.360 207 L HA 0.284 4.624 4.340 0.000 0.000 0.276 207 L C -0.386 176.459 176.870 -0.043 0.000 1.121 207 L CA -0.535 54.275 54.840 -0.050 0.000 0.845 207 L CB 0.866 42.882 42.059 -0.072 0.000 1.143 207 L HN 0.311 nan 8.230 nan 0.000 0.452 208 V N 3.857 123.738 119.914 -0.056 0.000 2.448 208 V HA 0.345 4.466 4.120 0.000 0.000 0.295 208 V C 0.265 176.325 176.094 -0.056 0.000 1.025 208 V CA -0.865 61.410 62.300 -0.041 0.000 0.859 208 V CB 1.736 33.542 31.823 -0.028 0.000 0.988 208 V HN 0.656 nan 8.190 nan 0.000 0.431 209 R N 2.554 123.028 120.500 -0.044 0.000 2.522 209 R HA 0.429 4.769 4.340 0.000 0.000 0.284 209 R C 1.355 177.632 176.300 -0.039 0.000 1.032 209 R CA 1.631 57.705 56.100 -0.044 0.000 1.049 209 R CB 0.236 30.518 30.300 -0.029 0.000 0.956 209 R HN 1.141 nan 8.270 nan 0.000 0.422 210 G N 2.458 111.231 108.800 -0.044 0.000 2.317 210 G HA2 -0.274 3.686 3.960 0.000 0.000 0.227 210 G HA3 -0.274 3.686 3.960 0.000 0.000 0.227 210 G C -0.084 174.789 174.900 -0.045 0.000 1.042 210 G CA -0.069 45.009 45.100 -0.037 0.000 0.623 210 G HN 0.568 nan 8.290 nan 0.000 0.509 211 E N 2.229 122.395 120.200 -0.056 0.000 2.167 211 E HA 0.483 4.833 4.350 0.000 0.000 0.284 211 E C -2.334 174.210 176.600 -0.094 0.000 1.016 211 E CA -1.794 54.568 56.400 -0.064 0.000 0.817 211 E CB 1.632 31.297 29.700 -0.057 0.000 1.080 211 E HN 0.241 nan 8.360 nan 0.000 0.397 212 P HA 0.164 nan 4.420 nan 0.000 0.276 212 P C -1.151 176.073 177.300 -0.126 0.000 1.244 212 P CA -0.521 62.515 63.100 -0.107 0.000 0.801 212 P CB 0.816 32.481 31.700 -0.059 0.000 1.006 213 N N -0.447 118.147 118.700 -0.176 0.000 2.229 213 N HA 0.293 5.034 4.740 0.000 0.000 0.298 213 N C -0.828 174.708 175.510 0.045 0.000 1.114 213 N CA -0.800 52.173 53.050 -0.129 0.000 0.776 213 N CB 1.777 40.068 38.487 -0.326 0.000 1.501 213 N HN 0.138 nan 8.380 nan 0.000 0.474 214 V N -0.131 119.847 119.914 0.106 0.000 2.617 214 V HA 0.080 4.200 4.120 0.000 0.000 0.304 214 V C 1.272 177.520 176.094 0.257 0.000 1.040 214 V CA -0.550 61.833 62.300 0.138 0.000 1.149 214 V CB -0.284 31.592 31.823 0.087 0.000 0.914 214 V HN 0.818 nan 8.190 nan 0.000 0.487 218 C N -0.006 119.304 119.300 0.017 0.000 0.168 218 C HA -0.006 4.454 4.460 0.000 0.000 0.017 218 C C 0.646 175.678 174.990 0.070 0.000 0.171 218 C CA -0.448 58.605 59.018 0.058 0.000 0.499 218 C CB -2.083 25.707 27.740 0.083 0.000 3.212 218 C HN 1.031 nan 8.230 nan 0.000 1.118 219 S N 1.363 117.131 115.700 0.113 0.000 2.549 219 S HA 0.178 4.648 4.470 0.000 0.000 0.283 219 S C 1.246 175.935 174.600 0.149 0.000 1.320 219 S CA 0.010 58.277 58.200 0.111 0.000 1.058 219 S CB 0.908 64.194 63.200 0.143 0.000 0.882 219 S HN 0.785 nan 8.310 nan 0.000 0.498 220 R N 2.263 122.784 120.500 0.035 0.000 2.162 220 R HA -0.232 4.108 4.340 0.000 0.000 0.245 220 R C 1.529 177.938 176.300 0.182 0.000 1.129 220 R CA 2.306 58.446 56.100 0.067 0.000 0.940 220 R CB -0.539 29.776 30.300 0.026 0.000 0.875 220 R HN 0.856 nan 8.270 nan 0.000 0.437 221 Y N -2.243 118.016 120.300 -0.069 0.000 2.403 221 Y HA -0.231 4.318 4.550 -0.000 0.000 0.291 221 Y C 1.015 176.697 175.900 -0.362 0.000 1.143 221 Y CA 0.349 58.261 58.100 -0.313 0.000 1.257 221 Y CB 0.130 38.181 38.460 -0.681 0.000 0.984 221 Y HN 0.270 nan 8.280 nan 0.000 0.550 222 Y N -0.792 119.729 120.300 0.368 0.000 2.531 222 Y HA 0.218 4.768 4.550 0.000 0.000 0.249 222 Y C 0.679 176.812 175.900 0.389 0.000 1.168 222 Y CA -0.805 57.513 58.100 0.363 0.000 1.226 222 Y CB 0.219 38.810 38.460 0.217 0.000 1.177 222 Y HN -0.208 nan 8.280 nan 0.000 0.527 223 R N 2.118 122.826 120.500 0.347 0.000 2.316 223 R HA 0.535 4.875 4.340 0.000 0.000 0.314 223 R C 0.223 176.464 176.300 -0.098 0.000 1.069 223 R CA -0.178 56.000 56.100 0.129 0.000 0.959 223 R CB 0.330 30.654 30.300 0.039 0.000 0.987 223 R HN 0.227 nan 8.270 nan 0.000 0.446 224 A N 6.717 129.352 122.820 -0.308 0.000 2.520 224 A HA 0.152 4.472 4.320 0.000 0.000 0.235 224 A C -1.508 175.638 177.584 -0.730 0.000 1.065 224 A CA -1.125 50.366 52.037 -0.909 0.000 0.764 224 A CB 0.068 18.801 19.000 -0.444 0.000 1.002 224 A HN 0.789 nan 8.150 nan 0.000 0.502 225 P HA -0.206 nan 4.420 nan 0.000 0.218 225 P C 1.096 178.338 177.300 -0.097 0.000 1.149 225 P CA 1.559 64.418 63.100 -0.402 0.000 0.817 225 P CB 0.026 31.552 31.700 -0.291 0.000 0.785 226 E N 0.983 121.092 120.200 -0.152 0.000 2.153 226 E HA -0.149 4.201 4.350 0.000 0.000 0.194 226 E C 2.090 178.662 176.600 -0.047 0.000 0.988 226 E CA 1.026 57.403 56.400 -0.038 0.000 0.811 226 E CB -1.354 28.324 29.700 -0.036 0.000 0.746 226 E HN 0.297 nan 8.360 nan 0.000 0.466 227 L N 0.393 121.508 121.223 -0.180 0.000 2.093 227 L HA -0.072 4.268 4.340 0.000 0.000 0.208 227 L C 2.772 179.570 176.870 -0.121 0.000 1.085 227 L CA 0.875 55.597 54.840 -0.195 0.000 0.755 227 L CB -0.444 41.435 42.059 -0.300 0.000 0.904 227 L HN 0.021 nan 8.230 nan 0.000 0.435 228 I N -1.005 119.472 120.570 -0.155 0.000 2.315 228 I HA -0.250 3.920 4.170 0.000 0.000 0.248 228 I C 1.733 177.680 176.117 -0.285 0.000 1.117 228 I CA 1.356 62.525 61.300 -0.218 0.000 1.404 228 I CB -0.117 37.710 38.000 -0.288 0.000 1.071 228 I HN 0.081 nan 8.210 nan 0.000 0.419 229 F N 0.901 120.721 119.950 -0.217 0.000 2.804 229 F HA 0.191 4.718 4.527 0.001 0.000 0.303 229 F C 1.741 177.494 175.800 -0.077 0.000 1.154 229 F CA 0.640 58.462 58.000 -0.297 0.000 1.401 229 F CB -0.242 38.510 39.000 -0.413 0.000 1.106 229 F HN 0.177 nan 8.300 nan 0.000 0.568 230 G N 0.270 109.126 108.800 0.093 0.000 2.136 230 G HA2 -0.166 3.794 3.960 0.000 0.000 0.242 230 G HA3 -0.166 3.794 3.960 0.000 0.000 0.242 230 G C 0.405 175.392 174.900 0.145 0.000 0.989 230 G CA -0.152 45.018 45.100 0.117 0.000 0.682 230 G HN 0.639 nan 8.290 nan 0.000 0.522 231 A N -0.024 122.890 122.820 0.156 0.000 2.498 231 A HA 0.642 4.962 4.320 0.000 0.000 0.239 231 A C 1.507 179.269 177.584 0.297 0.000 1.068 231 A CA 1.623 53.780 52.037 0.200 0.000 0.766 231 A CB 0.306 19.431 19.000 0.208 0.000 1.003 231 A HN 1.618 nan 8.150 nan 0.000 0.497 232 T N -2.081 112.574 114.554 0.168 0.000 3.003 232 T HA 0.115 4.465 4.350 0.000 0.000 0.261 232 T C 0.280 174.895 174.700 -0.143 0.000 1.003 232 T CA 0.593 62.722 62.100 0.049 0.000 0.917 232 T CB 0.015 68.896 68.868 0.021 0.000 1.084 232 T HN 0.659 nan 8.240 nan 0.000 0.522 233 D N 1.130 121.500 120.400 -0.049 0.000 2.388 233 D HA 0.096 4.737 4.640 0.000 0.000 0.221 233 D C 0.447 176.713 176.300 -0.058 0.000 1.133 233 D CA -0.823 53.125 54.000 -0.087 0.000 0.831 233 D CB -1.058 39.730 40.800 -0.021 0.000 0.962 233 D HN 0.652 nan 8.370 nan 0.000 0.502 234 Y N 0.753 121.053 120.300 0.001 0.000 2.385 234 Y HA 0.419 4.969 4.550 0.001 0.000 0.346 234 Y C 0.857 176.753 175.900 -0.007 0.000 1.270 234 Y CA -0.845 57.255 58.100 -0.001 0.000 1.472 234 Y CB 0.061 38.522 38.460 0.000 0.000 1.354 234 Y HN -0.047 nan 8.280 nan 0.000 0.611 235 T N -2.471 112.220 114.554 0.229 0.000 2.841 235 T HA 0.320 4.670 4.350 0.000 0.000 0.276 235 T C 0.830 175.598 174.700 0.113 0.000 1.003 235 T CA -0.417 61.742 62.100 0.098 0.000 0.995 235 T CB 1.015 69.913 68.868 0.050 0.000 1.260 235 T HN 0.648 nan 8.240 nan 0.000 0.581 236 S N 0.916 116.581 115.700 -0.059 0.000 2.440 236 S HA -0.140 4.331 4.470 0.000 0.000 0.240 236 S C 2.225 176.765 174.600 -0.100 0.000 1.014 236 S CA 1.443 59.467 58.200 -0.295 0.000 0.980 236 S CB -0.857 61.857 63.200 -0.810 0.000 0.775 236 S HN 0.924 nan 8.310 nan 0.000 0.499 237 S N 2.398 118.123 115.700 0.043 0.000 2.465 237 S HA -0.132 4.338 4.470 0.000 0.000 0.241 237 S C 1.800 176.523 174.600 0.206 0.000 1.000 237 S CA 1.046 59.336 58.200 0.151 0.000 0.964 237 S CB -1.051 62.235 63.200 0.142 0.000 0.763 237 S HN 0.781 nan 8.310 nan 0.000 0.512 238 I N -0.044 120.623 120.570 0.161 0.000 2.286 238 I HA -0.125 4.045 4.170 0.000 0.000 0.248 238 I C 1.665 177.930 176.117 0.248 0.000 1.115 238 I CA 1.799 63.190 61.300 0.152 0.000 1.392 238 I CB -0.615 37.375 38.000 -0.016 0.000 1.065 238 I HN -0.019 nan 8.210 nan 0.000 0.418 239 D N 1.505 122.056 120.400 0.253 0.000 2.182 239 D HA -0.122 4.518 4.640 0.000 0.000 0.201 239 D C 2.487 178.956 176.300 0.281 0.000 0.986 239 D CA 1.385 55.549 54.000 0.274 0.000 0.847 239 D CB -0.250 40.778 40.800 0.379 0.000 0.942 239 D HN 0.350 nan 8.370 nan 0.000 0.467 240 V N 0.735 120.857 119.914 0.346 0.000 2.358 240 V HA -0.177 3.943 4.120 0.000 0.000 0.246 240 V C 2.172 178.466 176.094 0.333 0.000 1.047 240 V CA 1.179 63.696 62.300 0.361 0.000 1.035 240 V CB -0.459 31.572 31.823 0.347 0.000 0.658 240 V HN 0.395 nan 8.190 nan 0.000 0.452 241 W N 1.228 122.636 121.300 0.180 0.000 2.335 241 W HA -0.220 4.439 4.660 -0.000 0.000 0.311 241 W C 2.454 179.091 176.519 0.197 0.000 1.213 241 W CA 2.169 59.618 57.345 0.173 0.000 1.274 241 W CB -0.524 29.018 29.460 0.137 0.000 1.148 241 W HN 0.336 nan 8.180 nan 0.000 0.498 242 S N 1.050 117.009 115.700 0.432 0.000 2.382 242 S HA -0.156 4.314 4.470 0.000 0.000 0.228 242 S C 2.149 176.839 174.600 0.150 0.000 1.027 242 S CA 1.729 60.134 58.200 0.342 0.000 0.991 242 S CB -0.843 62.526 63.200 0.281 0.000 0.823 242 S HN 0.371 nan 8.310 nan 0.000 0.469 243 A N 1.627 124.489 122.820 0.071 0.000 1.902 243 A HA 0.065 4.385 4.320 0.000 0.000 0.217 243 A C 2.348 179.921 177.584 -0.018 0.000 1.181 243 A CA 1.727 53.722 52.037 -0.071 0.000 0.623 243 A CB -1.461 17.415 19.000 -0.206 0.000 0.818 243 A HN 0.516 nan 8.150 nan 0.000 0.443 244 G N -0.695 108.117 108.800 0.019 0.000 2.446 244 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 244 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 244 G C 1.597 176.429 174.900 -0.114 0.000 1.168 244 G CA 1.346 46.400 45.100 -0.076 0.000 0.771 244 G HN 0.530 nan 8.290 nan 0.000 0.551 245 C N -0.055 119.177 119.300 -0.113 0.000 2.413 245 C HA -0.023 4.437 4.460 0.000 0.000 0.277 245 C C 3.071 178.140 174.990 0.131 0.000 1.265 245 C CA 0.720 59.738 59.018 0.000 0.000 1.752 245 C CB -1.018 26.835 27.740 0.189 0.000 1.998 245 C HN 0.288 nan 8.230 nan 0.000 0.489 246 V N 0.756 120.761 119.914 0.150 0.000 2.295 246 V HA -0.194 3.926 4.120 0.000 0.000 0.246 246 V C 2.375 178.502 176.094 0.055 0.000 1.049 246 V CA 2.001 64.367 62.300 0.109 0.000 1.024 246 V CB -0.795 31.020 31.823 -0.012 0.000 0.648 246 V HN 0.511 nan 8.190 nan 0.000 0.447 247 L N 1.154 122.380 121.223 0.004 0.000 1.970 247 L HA -0.137 4.203 4.340 0.000 0.000 0.212 247 L C 2.503 179.339 176.870 -0.056 0.000 1.071 247 L CA 2.591 57.413 54.840 -0.030 0.000 0.751 247 L CB -1.181 40.833 42.059 -0.075 0.000 0.889 247 L HN 0.221 nan 8.230 nan 0.000 0.432 248 A N -0.714 122.084 122.820 -0.037 0.000 1.917 248 A HA -0.337 3.983 4.320 0.000 0.000 0.219 248 A C 2.334 179.981 177.584 0.105 0.000 1.182 248 A CA 2.129 54.223 52.037 0.094 0.000 0.633 248 A CB -0.942 18.103 19.000 0.075 0.000 0.819 248 A HN 0.699 nan 8.150 nan 0.000 0.448 249 E N -0.153 120.081 120.200 0.057 0.000 2.077 249 E HA -0.174 4.177 4.350 0.000 0.000 0.193 249 E C 1.899 178.550 176.600 0.084 0.000 0.989 249 E CA 1.232 57.680 56.400 0.079 0.000 0.800 249 E CB -0.263 29.527 29.700 0.149 0.000 0.746 249 E HN 0.637 nan 8.360 nan 0.000 0.452 250 L N 0.540 121.806 121.223 0.071 0.000 2.131 250 L HA -0.175 4.165 4.340 0.000 0.000 0.210 250 L C 2.488 179.373 176.870 0.024 0.000 1.092 250 L CA 0.742 55.615 54.840 0.055 0.000 0.759 250 L CB -0.313 41.786 42.059 0.067 0.000 0.903 250 L HN 0.285 nan 8.230 nan 0.000 0.435 251 L N -0.887 120.337 121.223 0.001 0.000 2.131 251 L HA -0.147 4.193 4.340 0.000 0.000 0.206 251 L C 2.347 179.279 176.870 0.103 0.000 1.087 251 L CA 0.905 55.734 54.840 -0.018 0.000 0.767 251 L CB -0.271 41.650 42.059 -0.229 0.000 0.917 251 L HN 0.265 nan 8.230 nan 0.000 0.441 252 L N -0.693 120.620 121.223 0.151 0.000 2.209 252 L HA 0.103 4.443 4.340 0.000 0.000 0.207 252 L C 1.614 178.530 176.870 0.078 0.000 1.094 252 L CA 0.880 55.799 54.840 0.132 0.000 0.790 252 L CB -0.409 41.703 42.059 0.089 0.000 0.932 252 L HN 0.487 nan 8.230 nan 0.000 0.447 253 G N 0.233 109.076 108.800 0.071 0.000 2.157 253 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 253 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 253 G C 0.047 174.984 174.900 0.062 0.000 0.982 253 G CA 0.339 45.480 45.100 0.068 0.000 0.650 253 G HN 0.505 nan 8.290 nan 0.000 0.527 254 Q N -1.652 118.179 119.800 0.053 0.000 2.578 254 Q HA 0.627 4.967 4.340 0.000 0.000 0.284 254 Q C -3.369 172.634 176.000 0.006 0.000 0.960 254 Q CA -2.196 53.631 55.803 0.040 0.000 0.809 254 Q CB 1.190 29.931 28.738 0.005 0.000 1.462 254 Q HN 0.081 nan 8.270 nan 0.000 0.392 255 P HA 0.012 nan 4.420 nan 0.000 0.264 255 P C -0.082 177.069 177.300 -0.247 0.000 1.183 255 P CA 0.145 63.170 63.100 -0.125 0.000 0.763 255 P CB 0.566 32.097 31.700 -0.282 0.000 0.807 256 I N 1.863 122.219 120.570 -0.357 0.000 2.500 256 I HA -0.041 4.129 4.170 0.000 0.000 0.252 256 I C -0.011 175.731 176.117 -0.625 0.000 1.142 256 I CA 1.050 62.003 61.300 -0.579 0.000 1.451 256 I CB 0.192 37.689 38.000 -0.839 0.000 1.093 256 I HN 0.098 nan 8.210 nan 0.000 0.430 257 F N 2.690 122.523 119.950 -0.194 0.000 2.449 257 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 257 F C -2.317 173.253 175.800 -0.384 0.000 1.180 257 F CA -3.195 54.695 58.000 -0.182 0.000 1.209 257 F CB 0.197 39.179 39.000 -0.030 0.000 1.440 257 F HN -0.038 nan 8.300 nan 0.000 0.526 258 P HA 0.170 nan 4.420 nan 0.000 0.225 258 P C 0.556 177.669 177.300 -0.311 0.000 1.830 258 P CA 0.033 62.616 63.100 -0.862 0.000 1.051 258 P CB 0.498 31.828 31.700 -0.616 0.000 1.929 259 G N 1.581 110.352 108.800 -0.048 0.000 2.299 259 G HA2 -0.087 3.874 3.960 0.000 0.000 0.256 259 G HA3 -0.087 3.874 3.960 0.000 0.000 0.256 259 G C 0.709 175.716 174.900 0.177 0.000 1.259 259 G CA -0.076 45.080 45.100 0.094 0.000 0.943 259 G HN 0.186 nan 8.290 nan 0.000 0.479 260 D N 0.462 120.919 120.400 0.096 0.000 2.348 260 D HA -0.011 4.629 4.640 0.000 0.000 0.216 260 D C 1.444 177.789 176.300 0.075 0.000 0.970 260 D CA 1.113 55.171 54.000 0.096 0.000 0.889 260 D CB 0.277 41.108 40.800 0.052 0.000 0.912 260 D HN 0.491 nan 8.370 nan 0.000 0.524 261 S N -3.411 112.325 115.700 0.061 0.000 2.671 261 S HA 0.555 5.026 4.470 0.000 0.000 0.277 261 S C 1.275 175.892 174.600 0.028 0.000 1.165 261 S CA -0.317 57.904 58.200 0.035 0.000 0.822 261 S CB 1.120 64.329 63.200 0.015 0.000 1.150 261 S HN -0.091 nan 8.310 nan 0.000 0.479 262 G N 0.111 108.915 108.800 0.008 0.000 2.432 262 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 262 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 262 G C 1.222 176.101 174.900 -0.035 0.000 1.135 262 G CA 1.296 46.390 45.100 -0.010 0.000 0.767 262 G HN 1.444 nan 8.290 nan 0.000 0.550 263 V N -1.910 117.983 119.914 -0.035 0.000 3.174 263 V HA 0.166 4.286 4.120 0.000 0.000 0.254 263 V C 1.915 177.978 176.094 -0.051 0.000 1.120 263 V CA 1.722 63.987 62.300 -0.058 0.000 1.114 263 V CB -0.024 31.770 31.823 -0.049 0.000 0.756 263 V HN 0.206 nan 8.190 nan 0.000 0.467 264 D N -0.084 120.303 120.400 -0.023 0.000 2.317 264 D HA -0.120 4.521 4.640 0.000 0.000 0.211 264 D C 2.033 178.325 176.300 -0.013 0.000 0.966 264 D CA 0.670 54.662 54.000 -0.014 0.000 0.876 264 D CB 0.070 40.874 40.800 0.006 0.000 0.927 264 D HN 0.465 nan 8.370 nan 0.000 0.519 265 Q N 0.283 120.076 119.800 -0.012 0.000 2.030 265 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 265 Q C 2.053 178.014 176.000 -0.066 0.000 0.986 265 Q CA 1.290 57.089 55.803 -0.006 0.000 0.843 265 Q CB -0.621 28.120 28.738 0.005 0.000 0.904 265 Q HN 0.375 nan 8.270 nan 0.000 0.420 266 L N -0.415 120.743 121.223 -0.110 0.000 2.079 266 L HA -0.190 4.150 4.340 0.000 0.000 0.210 266 L C 2.115 178.939 176.870 -0.076 0.000 1.081 266 L CA 1.258 56.023 54.840 -0.126 0.000 0.752 266 L CB -0.331 41.603 42.059 -0.209 0.000 0.896 266 L HN 0.191 nan 8.230 nan 0.000 0.433 267 V N -0.334 119.543 119.914 -0.060 0.000 2.287 267 V HA -0.268 3.853 4.120 0.000 0.000 0.248 267 V C 2.524 178.605 176.094 -0.022 0.000 1.053 267 V CA 1.716 63.995 62.300 -0.034 0.000 1.027 267 V CB -0.554 31.252 31.823 -0.029 0.000 0.646 267 V HN 0.444 nan 8.190 nan 0.000 0.447 268 E N 0.026 120.218 120.200 -0.014 0.000 2.085 268 E HA -0.180 4.171 4.350 0.000 0.000 0.194 268 E C 2.155 178.782 176.600 0.046 0.000 0.994 268 E CA 1.441 57.866 56.400 0.042 0.000 0.801 268 E CB -0.364 29.384 29.700 0.080 0.000 0.743 268 E HN 0.601 nan 8.360 nan 0.000 0.453 269 I N 0.877 121.325 120.570 -0.203 0.000 2.163 269 I HA -0.271 3.900 4.170 0.000 0.000 0.243 269 I C 2.446 178.474 176.117 -0.150 0.000 1.085 269 I CA 1.037 61.999 61.300 -0.564 0.000 1.347 269 I CB -0.300 37.360 38.000 -0.566 0.000 1.044 269 I HN 0.029 nan 8.210 nan 0.000 0.408 270 I N 0.531 121.091 120.570 -0.017 0.000 2.454 270 I HA -0.272 3.898 4.170 0.000 0.000 0.254 270 I C 2.367 178.497 176.117 0.022 0.000 1.156 270 I CA 1.269 62.605 61.300 0.059 0.000 1.433 270 I CB -0.397 37.636 38.000 0.055 0.000 1.082 270 I HN 0.188 nan 8.210 nan 0.000 0.432 271 K N 0.156 120.558 120.400 0.004 0.000 2.211 271 K HA -0.126 4.194 4.320 0.000 0.000 0.204 271 K C 1.878 178.450 176.600 -0.046 0.000 1.047 271 K CA 1.119 57.389 56.287 -0.028 0.000 0.935 271 K CB 0.103 32.586 32.500 -0.030 0.000 0.728 271 K HN 0.241 nan 8.250 nan 0.000 0.452 272 V N 0.362 120.278 119.914 0.005 0.000 2.599 272 V HA -0.052 4.069 4.120 0.000 0.000 0.237 272 V C 1.824 177.817 176.094 -0.169 0.000 1.081 272 V CA 0.768 63.025 62.300 -0.072 0.000 1.107 272 V CB -0.068 31.793 31.823 0.063 0.000 0.808 272 V HN 0.170 nan 8.190 nan 0.000 0.486 273 L N 0.357 121.528 121.223 -0.086 0.000 2.509 273 L HA 0.427 4.768 4.340 0.000 0.000 0.222 273 L C 1.146 178.060 176.870 0.074 0.000 1.123 273 L CA 0.769 55.562 54.840 -0.079 0.000 0.856 273 L CB -0.565 41.413 42.059 -0.135 0.000 0.985 273 L HN 0.582 nan 8.230 nan 0.000 0.456 274 G N 0.188 109.037 108.800 0.082 0.000 2.787 274 G HA2 -0.222 3.738 3.960 0.000 0.000 0.685 274 G HA3 -0.222 3.738 3.960 0.000 0.000 0.685 274 G C -0.142 174.858 174.900 0.166 0.000 1.437 274 G CA -0.597 44.561 45.100 0.096 0.000 0.872 274 G HN 0.024 nan 8.290 nan 0.000 0.566 275 T N 3.816 118.416 114.554 0.077 0.000 2.908 275 T HA 0.404 4.755 4.350 0.000 0.000 0.301 275 T C -1.461 173.194 174.700 -0.075 0.000 1.019 275 T CA 0.516 62.628 62.100 0.020 0.000 1.152 275 T CB 0.838 69.705 68.868 -0.001 0.000 0.966 275 T HN 0.665 nan 8.240 nan 0.000 0.540 276 P HA 0.096 nan 4.420 nan 0.000 0.268 276 P C 0.234 177.336 177.300 -0.331 0.000 1.204 276 P CA -0.225 62.444 63.100 -0.720 0.000 0.768 276 P CB 0.431 31.405 31.700 -1.210 0.000 0.842 277 T N 2.215 116.626 114.554 -0.238 0.000 2.813 277 T HA 0.058 4.408 4.350 0.000 0.000 0.297 277 T C 1.699 176.304 174.700 -0.158 0.000 1.036 277 T CA -0.143 61.877 62.100 -0.133 0.000 1.044 277 T CB 0.354 69.181 68.868 -0.068 0.000 0.993 277 T HN 0.335 nan 8.240 nan 0.000 0.535 278 R N 0.595 121.036 120.500 -0.098 0.000 2.081 278 R HA -0.083 4.258 4.340 0.000 0.000 0.235 278 R C 2.267 178.508 176.300 -0.099 0.000 1.131 278 R CA 1.560 57.607 56.100 -0.088 0.000 0.960 278 R CB -0.193 30.079 30.300 -0.045 0.000 0.856 278 R HN 0.530 nan 8.270 nan 0.000 0.436 279 E N 0.360 120.515 120.200 -0.075 0.000 2.110 279 E HA -0.192 4.158 4.350 0.000 0.000 0.193 279 E C 1.772 178.317 176.600 -0.092 0.000 0.988 279 E CA 1.524 57.886 56.400 -0.064 0.000 0.804 279 E CB 0.024 29.705 29.700 -0.033 0.000 0.745 279 E HN 0.371 nan 8.360 nan 0.000 0.458 280 Q N -0.391 119.335 119.800 -0.124 0.000 2.050 280 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 280 Q C 2.325 178.149 176.000 -0.292 0.000 0.980 280 Q CA 1.660 57.367 55.803 -0.161 0.000 0.840 280 Q CB -0.163 28.463 28.738 -0.187 0.000 0.898 280 Q HN 0.364 nan 8.270 nan 0.000 0.424 281 I N 0.200 120.526 120.570 -0.407 0.000 2.286 281 I HA -0.295 3.875 4.170 0.000 0.000 0.248 281 I C 2.565 178.477 176.117 -0.341 0.000 1.115 281 I CA 1.060 62.000 61.300 -0.600 0.000 1.392 281 I CB -0.216 37.433 38.000 -0.585 0.000 1.065 281 I HN 0.144 nan 8.210 nan 0.000 0.418 282 R N 1.261 121.650 120.500 -0.186 0.000 2.081 282 R HA -0.196 4.144 4.340 0.000 0.000 0.235 282 R C 2.075 178.326 176.300 -0.081 0.000 1.131 282 R CA 1.684 57.727 56.100 -0.095 0.000 0.960 282 R CB -0.105 30.160 30.300 -0.059 0.000 0.856 282 R HN 0.340 nan 8.270 nan 0.000 0.436 283 E N -0.177 119.971 120.200 -0.087 0.000 2.150 283 E HA -0.177 4.173 4.350 0.000 0.000 0.193 283 E C 1.963 178.531 176.600 -0.054 0.000 0.985 283 E CA 1.421 57.792 56.400 -0.047 0.000 0.814 283 E CB 0.004 29.690 29.700 -0.024 0.000 0.752 283 E HN 0.343 nan 8.360 nan 0.000 0.466 284 M N 0.149 119.672 119.600 -0.127 0.000 2.156 284 M HA -0.077 4.404 4.480 0.000 0.000 0.264 284 M C 0.166 176.422 176.300 -0.073 0.000 1.067 284 M CA 0.873 56.093 55.300 -0.134 0.000 1.131 284 M CB 0.523 32.929 32.600 -0.322 0.000 1.368 284 M HN -0.092 nan 8.290 nan 0.000 0.416 285 N N -1.331 117.318 118.700 -0.085 0.000 2.905 285 N HA 0.177 4.917 4.740 0.000 0.000 0.255 285 N C -2.672 172.851 175.510 0.023 0.000 1.199 285 N CA -1.121 51.935 53.050 0.009 0.000 0.911 285 N CB 1.092 39.627 38.487 0.079 0.000 1.550 285 N HN -0.239 nan 8.380 nan 0.000 0.599 286 P HA 0.068 nan 4.420 nan 0.000 0.230 286 P C 0.559 177.884 177.300 0.042 0.000 1.158 286 P CA 0.745 63.857 63.100 0.021 0.000 0.769 286 P CB 0.323 32.030 31.700 0.011 0.000 0.807 287 N N -1.672 117.069 118.700 0.069 0.000 2.395 287 N HA -0.071 4.669 4.740 0.000 0.000 0.175 287 N C 0.265 175.832 175.510 0.094 0.000 1.029 287 N CA 0.098 53.189 53.050 0.069 0.000 0.897 287 N CB -0.149 38.380 38.487 0.069 0.000 0.991 287 N HN 0.192 nan 8.380 nan 0.000 0.441 288 Y N 3.103 123.421 120.300 0.029 0.000 2.605 288 Y HA -0.052 4.498 4.550 -0.000 0.000 0.336 288 Y C 0.491 176.408 175.900 0.029 0.000 1.111 288 Y CA 0.264 58.399 58.100 0.059 0.000 1.422 288 Y CB 0.139 38.680 38.460 0.134 0.000 1.193 288 Y HN -0.107 nan 8.280 nan 0.000 0.526 295 Q N 1.307 121.109 119.800 0.004 0.000 2.262 295 Q HA 0.311 4.652 4.340 0.000 0.000 0.272 295 Q C -0.067 175.936 176.000 0.004 0.000 1.076 295 Q CA 0.593 56.398 55.803 0.004 0.000 0.905 295 Q CB 1.357 30.096 28.738 0.002 0.000 1.182 295 Q HN 0.515 nan 8.270 nan 0.000 0.390 296 I N 3.048 123.622 120.570 0.008 0.000 2.465 296 I HA 0.208 4.379 4.170 0.000 0.000 0.291 296 I C 0.127 176.253 176.117 0.015 0.000 1.014 296 I CA -0.661 60.644 61.300 0.007 0.000 1.093 296 I CB 1.619 39.621 38.000 0.004 0.000 1.267 296 I HN 0.181 nan 8.210 nan 0.000 0.431 297 K N 4.674 125.082 120.400 0.012 0.000 2.382 297 K HA 0.457 4.777 4.320 0.000 0.000 0.275 297 K C 0.015 176.627 176.600 0.020 0.000 1.009 297 K CA -0.389 55.909 56.287 0.018 0.000 0.970 297 K CB 0.779 33.290 32.500 0.018 0.000 0.934 297 K HN 0.676 nan 8.250 nan 0.000 0.479 298 A N 2.880 125.710 122.820 0.017 0.000 2.462 298 A HA -0.004 4.316 4.320 0.000 0.000 0.243 298 A C -0.237 177.343 177.584 -0.006 0.000 1.076 298 A CA -0.093 51.937 52.037 -0.011 0.000 0.773 298 A CB 0.025 19.009 19.000 -0.028 0.000 1.010 298 A HN 0.781 nan 8.150 nan 0.000 0.493 299 H N 2.640 121.599 119.070 -0.185 0.000 2.604 299 H HA 0.271 4.827 4.556 0.001 0.000 0.306 299 H C -2.226 172.944 175.328 -0.264 0.000 1.075 299 H CA -1.787 54.145 56.048 -0.193 0.000 1.357 299 H CB 0.704 30.345 29.762 -0.201 0.000 1.426 299 H HN 0.416 nan 8.280 nan 0.000 0.470 300 P HA -0.152 nan 4.420 nan 0.000 0.264 300 P C 0.139 177.294 177.300 -0.242 0.000 1.179 300 P CA 0.427 63.368 63.100 -0.264 0.000 0.763 300 P CB 0.439 32.013 31.700 -0.210 0.000 0.806 301 W N 1.390 122.651 121.300 -0.065 0.000 2.421 301 W HA -0.143 4.517 4.660 0.001 0.000 0.270 301 W C 1.985 178.521 176.519 0.030 0.000 1.233 301 W CA 1.083 58.422 57.345 -0.009 0.000 1.226 301 W CB -0.504 28.994 29.460 0.064 0.000 1.121 301 W HN 0.312 nan 8.180 nan 0.000 0.579 302 T N -0.525 114.158 114.554 0.214 0.000 2.985 302 T HA -0.099 4.251 4.350 0.000 0.000 0.266 302 T C 1.372 176.110 174.700 0.064 0.000 1.076 302 T CA 0.918 63.113 62.100 0.158 0.000 1.135 302 T CB -0.094 68.830 68.868 0.094 0.000 0.890 302 T HN -0.025 nan 8.240 nan 0.000 0.480 303 K N 0.605 120.956 120.400 -0.081 0.000 2.418 303 K HA 0.170 4.490 4.320 0.000 0.000 0.195 303 K C 1.899 178.468 176.600 -0.053 0.000 1.035 303 K CA 0.102 56.312 56.287 -0.127 0.000 1.003 303 K CB 0.013 32.293 32.500 -0.366 0.000 0.793 303 K HN 0.112 nan 8.250 nan 0.000 0.494 304 V N 0.532 120.375 119.914 -0.119 0.000 2.323 304 V HA -0.076 4.044 4.120 0.000 0.000 0.244 304 V C 0.652 176.519 176.094 -0.378 0.000 1.041 304 V CA 1.256 63.387 62.300 -0.281 0.000 1.025 304 V CB -0.208 31.292 31.823 -0.538 0.000 0.656 304 V HN 0.041 nan 8.190 nan 0.000 0.451 305 F N -0.599 119.401 119.950 0.083 0.000 2.408 305 F HA 0.505 5.033 4.527 0.001 0.000 0.325 305 F C 0.863 176.679 175.800 0.026 0.000 1.082 305 F CA -1.070 56.955 58.000 0.042 0.000 1.032 305 F CB 0.255 39.269 39.000 0.024 0.000 1.259 305 F HN -0.185 nan 8.300 nan 0.000 0.503 306 R N 1.559 122.191 120.500 0.220 0.000 2.734 306 R HA 0.038 4.379 4.340 0.000 0.000 0.266 306 R C -1.522 174.840 176.300 0.104 0.000 1.044 306 R CA -0.946 55.227 56.100 0.121 0.000 1.128 306 R CB 0.060 30.416 30.300 0.093 0.000 1.010 306 R HN 0.325 nan 8.270 nan 0.000 0.461 307 P HA -0.197 nan 4.420 nan 0.000 0.218 307 P C 0.283 177.611 177.300 0.046 0.000 1.154 307 P CA 1.622 64.755 63.100 0.054 0.000 0.872 307 P CB 0.177 31.901 31.700 0.039 0.000 0.790 308 R N -1.353 119.170 120.500 0.039 0.000 2.391 308 R HA 0.140 4.480 4.340 0.000 0.000 0.249 308 R C 0.068 176.375 176.300 0.013 0.000 0.957 308 R CA 0.055 56.169 56.100 0.025 0.000 1.093 308 R CB -0.396 29.917 30.300 0.021 0.000 1.156 308 R HN 0.154 nan 8.270 nan 0.000 0.526 309 T N 3.069 117.632 114.554 0.015 0.000 2.888 309 T HA 0.117 4.467 4.350 0.000 0.000 0.301 309 T C -2.283 172.382 174.700 -0.059 0.000 1.001 309 T CA -1.043 61.033 62.100 -0.039 0.000 1.147 309 T CB 1.050 69.888 68.868 -0.050 0.000 0.931 309 T HN -0.044 nan 8.240 nan 0.000 0.541 310 P HA 0.119 nan 4.420 nan 0.000 0.267 310 P C -1.669 175.574 177.300 -0.094 0.000 1.209 310 P CA -1.351 61.725 63.100 -0.040 0.000 0.763 310 P CB 0.275 31.999 31.700 0.040 0.000 0.816 311 P HA -0.211 nan 4.420 nan 0.000 0.216 311 P C 0.941 178.187 177.300 -0.090 0.000 1.150 311 P CA 1.602 64.668 63.100 -0.057 0.000 0.843 311 P CB 0.187 31.878 31.700 -0.015 0.000 0.787 312 E N 0.073 120.250 120.200 -0.038 0.000 2.153 312 E HA -0.092 4.258 4.350 0.000 0.000 0.194 312 E C 2.256 178.718 176.600 -0.230 0.000 0.988 312 E CA 1.400 57.812 56.400 0.019 0.000 0.811 312 E CB -1.018 28.780 29.700 0.163 0.000 0.746 312 E HN 0.221 nan 8.360 nan 0.000 0.466 313 A N 0.656 123.183 122.820 -0.488 0.000 1.898 313 A HA -0.147 4.173 4.320 0.000 0.000 0.216 313 A C 2.218 179.281 177.584 -0.869 0.000 1.181 313 A CA 1.142 52.494 52.037 -1.142 0.000 0.620 313 A CB -0.576 17.799 19.000 -1.042 0.000 0.819 313 A HN 0.190 nan 8.150 nan 0.000 0.442 314 I N -0.312 119.884 120.570 -0.624 0.000 2.252 314 I HA -0.253 3.917 4.170 0.000 0.000 0.245 314 I C 2.954 178.764 176.117 -0.512 0.000 1.102 314 I CA 0.965 61.938 61.300 -0.545 0.000 1.385 314 I CB -0.282 37.591 38.000 -0.211 0.000 1.064 314 I HN 0.357 nan 8.210 nan 0.000 0.414 315 A N 0.799 123.407 122.820 -0.354 0.000 1.877 315 A HA -0.219 4.101 4.320 0.000 0.000 0.216 315 A C 2.243 179.623 177.584 -0.340 0.000 1.186 315 A CA 1.574 53.465 52.037 -0.243 0.000 0.620 315 A CB -0.889 18.092 19.000 -0.032 0.000 0.822 315 A HN 0.373 nan 8.150 nan 0.000 0.443 316 L N -0.042 120.832 121.223 -0.583 0.000 1.990 316 L HA -0.214 4.126 4.340 0.000 0.000 0.213 316 L C 2.545 179.096 176.870 -0.531 0.000 1.072 316 L CA 2.393 56.744 54.840 -0.815 0.000 0.755 316 L CB -1.315 40.089 42.059 -1.092 0.000 0.889 316 L HN 0.506 nan 8.230 nan 0.000 0.432 317 C N -0.231 118.708 119.300 -0.603 0.000 2.401 317 C HA -0.194 4.267 4.460 0.000 0.000 0.276 317 C C 3.340 177.930 174.990 -0.667 0.000 1.233 317 C CA 1.660 60.330 59.018 -0.579 0.000 1.753 317 C CB -1.298 26.043 27.740 -0.666 0.000 2.029 317 C HN 0.862 nan 8.230 nan 0.000 0.478 318 S N -0.325 114.864 115.700 -0.851 0.000 2.447 318 S HA -0.060 4.411 4.470 0.000 0.000 0.233 318 S C 1.777 176.242 174.600 -0.226 0.000 1.006 318 S CA 0.908 58.661 58.200 -0.745 0.000 0.957 318 S CB -0.454 62.281 63.200 -0.775 0.000 0.773 318 S HN 0.605 nan 8.310 nan 0.000 0.507 319 R N 0.411 120.789 120.500 -0.203 0.000 2.317 319 R HA 0.449 4.789 4.340 0.000 0.000 0.208 319 R C 1.502 177.782 176.300 -0.033 0.000 0.914 319 R CA 0.162 56.221 56.100 -0.068 0.000 1.060 319 R CB -0.605 29.667 30.300 -0.046 0.000 1.015 319 R HN 0.493 nan 8.270 nan 0.000 0.498 320 L N -0.716 120.461 121.223 -0.077 0.000 2.433 320 L HA 0.227 4.567 4.340 0.000 0.000 0.200 320 L C 0.797 177.671 176.870 0.008 0.000 1.059 320 L CA 0.223 55.060 54.840 -0.005 0.000 0.835 320 L CB 0.007 42.054 42.059 -0.020 0.000 1.076 320 L HN -0.083 nan 8.230 nan 0.000 0.481 321 L N 2.201 123.351 121.223 -0.122 0.000 2.423 321 L HA 0.184 4.525 4.340 0.000 0.000 0.249 321 L C -0.341 176.633 176.870 0.174 0.000 1.276 321 L CA 0.128 54.810 54.840 -0.263 0.000 1.199 321 L CB -0.457 41.443 42.059 -0.266 0.000 1.407 321 L HN 0.231 nan 8.230 nan 0.000 0.410 322 E N -0.105 120.310 120.200 0.358 0.000 2.212 322 E HA 0.163 4.513 4.350 0.000 0.000 0.268 322 E C -0.123 176.709 176.600 0.386 0.000 0.902 322 E CA -0.700 55.897 56.400 0.328 0.000 0.779 322 E CB 1.791 31.634 29.700 0.239 0.000 1.172 322 E HN 0.223 nan 8.360 nan 0.000 0.409 323 Y N 1.209 121.679 120.300 0.284 0.000 2.145 323 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 323 Y C 1.470 177.395 175.900 0.041 0.000 1.145 323 Y CA 0.863 59.021 58.100 0.096 0.000 1.148 323 Y CB 0.254 38.727 38.460 0.021 0.000 0.981 323 Y HN 0.314 nan 8.280 nan 0.000 0.507 324 T N 3.378 118.074 114.554 0.237 0.000 2.754 324 T HA 0.006 4.356 4.350 0.000 0.000 0.282 324 T C -1.824 172.956 174.700 0.134 0.000 0.923 324 T CA -0.931 61.250 62.100 0.134 0.000 1.164 324 T CB 0.635 69.570 68.868 0.113 0.000 0.873 324 T HN 0.118 nan 8.240 nan 0.000 0.537 325 P HA -0.113 nan 4.420 nan 0.000 0.218 325 P C 1.690 179.058 177.300 0.114 0.000 1.148 325 P CA 0.986 64.157 63.100 0.118 0.000 0.822 325 P CB -0.059 31.693 31.700 0.088 0.000 0.784 326 T N -4.083 110.524 114.554 0.089 0.000 3.088 326 T HA 0.213 4.564 4.350 0.000 0.000 0.259 326 T C 1.773 176.521 174.700 0.080 0.000 1.122 326 T CA 0.650 62.796 62.100 0.076 0.000 1.095 326 T CB -0.693 68.209 68.868 0.056 0.000 0.930 326 T HN -0.019 nan 8.240 nan 0.000 0.508 327 A N 1.638 124.515 122.820 0.095 0.000 2.067 327 A HA 0.202 4.522 4.320 0.000 0.000 0.217 327 A C 1.432 179.076 177.584 0.100 0.000 1.156 327 A CA -0.143 51.951 52.037 0.095 0.000 0.683 327 A CB -0.340 18.724 19.000 0.108 0.000 0.808 327 A HN 0.499 nan 8.150 nan 0.000 0.455 328 R N 0.038 120.612 120.500 0.124 0.000 2.590 328 R HA 0.355 4.695 4.340 0.000 0.000 0.274 328 R C -0.481 175.874 176.300 0.091 0.000 1.061 328 R CA -0.368 55.807 56.100 0.125 0.000 1.081 328 R CB 0.296 30.706 30.300 0.182 0.000 0.984 328 R HN 0.343 nan 8.270 nan 0.000 0.448 329 L N 1.786 123.043 121.223 0.057 0.000 2.516 329 L HA -0.021 4.319 4.340 0.000 0.000 0.288 329 L C 1.256 178.154 176.870 0.046 0.000 1.246 329 L CA 0.228 55.083 54.840 0.024 0.000 0.844 329 L CB -0.041 41.991 42.059 -0.045 0.000 1.106 329 L HN 0.752 nan 8.230 nan 0.000 0.509 330 T N -1.079 113.498 114.554 0.038 0.000 2.868 330 T HA 0.201 4.551 4.350 0.000 0.000 0.292 330 T C -1.857 172.854 174.700 0.017 0.000 1.028 330 T CA -1.663 60.480 62.100 0.070 0.000 1.059 330 T CB 1.275 70.180 68.868 0.062 0.000 0.991 330 T HN 0.363 nan 8.240 nan 0.000 0.531 331 P HA -0.058 nan 4.420 nan 0.000 0.215 331 P C 1.679 178.952 177.300 -0.045 0.000 1.153 331 P CA 0.364 63.505 63.100 0.068 0.000 0.853 331 P CB -0.053 31.728 31.700 0.135 0.000 0.788 332 L N -0.004 121.216 121.223 -0.005 0.000 2.042 332 L HA -0.178 4.162 4.340 0.000 0.000 0.210 332 L C 2.173 179.008 176.870 -0.059 0.000 1.076 332 L CA 1.911 56.731 54.840 -0.033 0.000 0.749 332 L CB -1.235 40.807 42.059 -0.028 0.000 0.893 332 L HN -0.029 nan 8.230 nan 0.000 0.432 333 E N -1.245 118.925 120.200 -0.050 0.000 2.150 333 E HA -0.188 4.162 4.350 0.000 0.000 0.193 333 E C 2.171 178.747 176.600 -0.039 0.000 0.985 333 E CA 0.902 57.282 56.400 -0.032 0.000 0.814 333 E CB -0.184 29.507 29.700 -0.015 0.000 0.752 333 E HN 0.602 nan 8.360 nan 0.000 0.466 334 A N 0.788 123.492 122.820 -0.194 0.000 1.855 334 A HA -0.201 4.119 4.320 0.000 0.000 0.215 334 A C 2.435 180.001 177.584 -0.029 0.000 1.191 334 A CA 1.229 53.052 52.037 -0.357 0.000 0.613 334 A CB -0.980 17.186 19.000 -1.390 0.000 0.829 334 A HN 0.386 nan 8.150 nan 0.000 0.442 335 C N -0.752 118.462 119.300 -0.145 0.000 2.385 335 C HA -0.116 4.345 4.460 0.000 0.000 0.275 335 C C 3.063 178.227 174.990 0.290 0.000 1.199 335 C CA 1.089 60.068 59.018 -0.065 0.000 1.782 335 C CB -1.452 26.183 27.740 -0.175 0.000 2.068 335 C HN 0.678 nan 8.230 nan 0.000 0.471 336 A N -1.383 121.552 122.820 0.192 0.000 2.238 336 A HA 0.013 4.333 4.320 0.000 0.000 0.208 336 A C 0.929 178.643 177.584 0.217 0.000 1.177 336 A CA 0.249 52.399 52.037 0.188 0.000 0.804 336 A CB -0.765 18.274 19.000 0.064 0.000 0.823 336 A HN 0.797 nan 8.150 nan 0.000 0.482 337 H N 0.040 119.248 119.070 0.230 0.000 2.852 337 H HA 0.131 4.687 4.556 0.001 0.000 0.362 337 H C 0.951 176.374 175.328 0.158 0.000 1.122 337 H CA 0.843 56.986 56.048 0.158 0.000 1.419 337 H CB 1.013 30.846 29.762 0.118 0.000 1.401 337 H HN 0.224 nan 8.280 nan 0.000 0.609 338 S N 3.772 119.356 115.700 -0.193 0.000 2.423 338 S HA -0.165 4.305 4.470 0.000 0.000 0.231 338 S C 1.760 176.439 174.600 0.132 0.000 1.014 338 S CA 0.668 58.856 58.200 -0.019 0.000 0.965 338 S CB -0.312 62.810 63.200 -0.129 0.000 0.785 338 S HN 0.642 nan 8.310 nan 0.000 0.495 339 F N 1.691 121.723 119.950 0.137 0.000 2.236 339 F HA -0.118 4.409 4.527 0.000 0.000 0.302 339 F C 0.951 176.564 175.800 -0.312 0.000 1.073 339 F CA 1.094 58.973 58.000 -0.201 0.000 1.336 339 F CB -0.379 38.324 39.000 -0.495 0.000 1.040 339 F HN 0.173 nan 8.300 nan 0.000 0.507 340 F N -0.076 119.894 119.950 0.034 0.000 2.693 340 F HA 0.123 4.650 4.527 0.000 0.000 0.303 340 F C 1.769 177.536 175.800 -0.054 0.000 1.097 340 F CA -0.237 57.717 58.000 -0.076 0.000 1.330 340 F CB -0.841 38.275 39.000 0.194 0.000 1.067 340 F HN -0.138 nan 8.300 nan 0.000 0.565 341 D N 0.778 121.223 120.400 0.074 0.000 2.149 341 D HA -0.238 4.402 4.640 0.000 0.000 0.198 341 D C 2.174 178.480 176.300 0.010 0.000 0.990 341 D CA 1.275 55.306 54.000 0.050 0.000 0.839 341 D CB -0.175 40.633 40.800 0.015 0.000 0.948 341 D HN 0.419 nan 8.370 nan 0.000 0.460 342 E N 0.236 120.405 120.200 -0.051 0.000 2.171 342 E HA -0.166 4.185 4.350 0.000 0.000 0.197 342 E C 2.053 178.628 176.600 -0.042 0.000 0.997 342 E CA 0.647 57.005 56.400 -0.071 0.000 0.810 342 E CB -0.090 29.531 29.700 -0.131 0.000 0.738 342 E HN 0.281 nan 8.360 nan 0.000 0.467 343 L N -0.176 121.030 121.223 -0.028 0.000 2.275 343 L HA -0.065 4.275 4.340 0.000 0.000 0.215 343 L C 2.243 179.217 176.870 0.174 0.000 1.119 343 L CA 0.776 55.603 54.840 -0.023 0.000 0.790 343 L CB -0.202 41.739 42.059 -0.196 0.000 0.919 343 L HN 0.042 nan 8.230 nan 0.000 0.443 344 R N -0.665 119.933 120.500 0.163 0.000 2.359 344 R HA 0.066 4.406 4.340 0.000 0.000 0.231 344 R C 0.111 176.470 176.300 0.097 0.000 0.913 344 R CA -0.211 55.987 56.100 0.163 0.000 1.075 344 R CB 0.137 30.488 30.300 0.086 0.000 1.087 344 R HN 0.148 nan 8.270 nan 0.000 0.515 345 D N 0.919 121.346 120.400 0.045 0.000 2.348 345 D HA 0.059 4.699 4.640 0.000 0.000 0.253 345 D C -1.743 174.466 176.300 -0.152 0.000 1.161 345 D CA -2.030 51.936 54.000 -0.057 0.000 0.876 345 D CB 1.834 42.599 40.800 -0.058 0.000 1.160 345 D HN -0.109 nan 8.370 nan 0.000 0.459 346 P HA -0.059 nan 4.420 nan 0.000 0.220 346 P C 0.518 177.663 177.300 -0.257 0.000 1.148 346 P CA 0.794 63.498 63.100 -0.661 0.000 0.803 346 P CB 0.335 31.626 31.700 -0.682 0.000 0.782 347 N N -0.992 117.608 118.700 -0.166 0.000 2.336 347 N HA 0.021 4.761 4.740 0.000 0.000 0.189 347 N C 0.306 175.773 175.510 -0.072 0.000 1.113 347 N CA 0.050 53.040 53.050 -0.100 0.000 0.858 347 N CB 0.119 38.554 38.487 -0.086 0.000 0.970 347 N HN 0.082 nan 8.380 nan 0.000 0.471 348 V N 1.714 121.589 119.914 -0.064 0.000 2.715 348 V HA 0.107 4.227 4.120 0.000 0.000 0.299 348 V C -0.237 175.830 176.094 -0.046 0.000 1.054 348 V CA 0.276 62.543 62.300 -0.055 0.000 1.077 348 V CB 0.672 32.468 31.823 -0.046 0.000 0.972 348 V HN 0.044 nan 8.190 nan 0.000 0.484 349 K N 5.332 125.695 120.400 -0.062 0.000 2.509 349 K HA 0.519 4.839 4.320 0.000 0.000 0.266 349 K C -1.045 175.507 176.600 -0.080 0.000 0.987 349 K CA -0.749 55.505 56.287 -0.053 0.000 0.868 349 K CB 1.996 34.472 32.500 -0.041 0.000 1.421 349 K HN 0.578 nan 8.250 nan 0.000 0.444 350 L N 1.980 123.168 121.223 -0.058 0.000 2.452 350 L HA 0.115 4.455 4.340 0.000 0.000 0.267 350 L C -1.204 175.632 176.870 -0.057 0.000 1.188 350 L CA -1.463 53.339 54.840 -0.064 0.000 0.821 350 L CB 0.047 42.109 42.059 0.006 0.000 1.102 350 L HN 0.331 nan 8.230 nan 0.000 0.470 351 P HA -0.139 nan 4.420 nan 0.000 0.218 351 P C 0.630 177.942 177.300 0.021 0.000 1.148 351 P CA 1.039 64.122 63.100 -0.028 0.000 0.822 351 P CB -0.042 31.655 31.700 -0.004 0.000 0.784 352 N N -1.206 117.523 118.700 0.047 0.000 2.434 352 N HA 0.077 4.817 4.740 0.000 0.000 0.196 352 N C 1.241 176.766 175.510 0.024 0.000 1.183 352 N CA 0.792 53.868 53.050 0.044 0.000 0.849 352 N CB -0.863 37.660 38.487 0.060 0.000 0.992 352 N HN 0.204 nan 8.380 nan 0.000 0.460 353 G N -0.245 108.561 108.800 0.010 0.000 2.317 353 G HA2 -0.326 3.634 3.960 0.000 0.000 0.227 353 G HA3 -0.326 3.634 3.960 0.000 0.000 0.227 353 G C 0.297 175.198 174.900 0.001 0.000 1.042 353 G CA 0.011 45.112 45.100 0.002 0.000 0.623 353 G HN 0.487 nan 8.290 nan 0.000 0.509 354 R N 1.533 122.038 120.500 0.009 0.000 2.873 354 R HA 0.249 4.589 4.340 0.000 0.000 0.267 354 R C 0.088 176.388 176.300 0.001 0.000 1.009 354 R CA 0.331 56.436 56.100 0.009 0.000 1.152 354 R CB 0.159 30.470 30.300 0.017 0.000 1.047 354 R HN 0.403 nan 8.270 nan 0.000 0.470 355 D N 0.931 121.333 120.400 0.003 0.000 2.368 355 D HA -0.005 4.635 4.640 0.000 0.000 0.240 355 D C 0.249 176.545 176.300 -0.007 0.000 1.169 355 D CA 0.408 54.410 54.000 0.002 0.000 0.906 355 D CB 0.743 41.550 40.800 0.011 0.000 1.187 355 D HN 0.497 nan 8.370 nan 0.000 0.435 356 T N -1.018 113.526 114.554 -0.018 0.000 2.860 356 T HA 0.290 4.640 4.350 0.000 0.000 0.299 356 T C -1.961 172.703 174.700 -0.060 0.000 1.045 356 T CA -1.278 60.794 62.100 -0.046 0.000 1.071 356 T CB 0.869 69.689 68.868 -0.081 0.000 0.985 356 T HN 0.181 nan 8.240 nan 0.000 0.537 357 P HA 0.295 nan 4.420 nan 0.000 0.275 357 P C -0.358 176.847 177.300 -0.158 0.000 1.270 357 P CA -0.633 62.417 63.100 -0.084 0.000 0.791 357 P CB 0.048 31.713 31.700 -0.058 0.000 1.089 358 A N 0.662 123.386 122.820 -0.160 0.000 2.537 358 A HA 0.102 4.423 4.320 0.000 0.000 0.260 358 A C 1.066 178.449 177.584 -0.336 0.000 1.082 358 A CA 0.294 52.198 52.037 -0.222 0.000 0.765 358 A CB -1.182 17.700 19.000 -0.197 0.000 1.019 358 A HN 0.540 nan 8.150 nan 0.000 0.507 359 L N 1.335 122.214 121.223 -0.573 0.000 2.766 359 L HA 0.223 4.564 4.340 0.000 0.000 0.241 359 L C 0.449 176.868 176.870 -0.752 0.000 1.080 359 L CA 0.481 54.843 54.840 -0.797 0.000 0.909 359 L CB 0.234 41.460 42.059 -1.389 0.000 1.277 359 L HN 0.819 nan 8.230 nan 0.000 0.510 360 F N -0.871 119.020 119.950 -0.098 0.000 2.724 360 F HA 0.192 4.719 4.527 0.000 0.000 0.310 360 F C 0.986 176.775 175.800 -0.018 0.000 1.107 360 F CA -0.752 57.259 58.000 0.019 0.000 1.218 360 F CB -0.029 39.025 39.000 0.090 0.000 1.042 360 F HN 0.047 nan 8.300 nan 0.000 0.540 361 N N 1.418 120.067 118.700 -0.084 0.000 3.115 361 N HA -0.037 4.703 4.740 0.000 0.000 0.305 361 N C -0.617 174.847 175.510 -0.076 0.000 1.305 361 N CA -0.080 52.938 53.050 -0.054 0.000 1.154 361 N CB -0.983 37.438 38.487 -0.111 0.000 1.454 361 N HN 0.130 nan 8.380 nan 0.000 0.551 362 F N 1.100 121.099 119.950 0.082 0.000 2.538 362 F HA 0.096 4.623 4.527 0.000 0.000 0.371 362 F C 1.708 177.551 175.800 0.072 0.000 1.087 362 F CA -0.208 57.845 58.000 0.089 0.000 1.250 362 F CB 0.668 39.732 39.000 0.107 0.000 1.110 362 F HN 0.076 nan 8.300 nan 0.000 0.570 363 T N -0.892 113.822 114.554 0.268 0.000 2.934 363 T HA 0.205 4.555 4.350 0.000 0.000 0.283 363 T C 1.134 175.945 174.700 0.185 0.000 1.005 363 T CA -0.692 61.521 62.100 0.188 0.000 1.041 363 T CB 1.493 70.460 68.868 0.164 0.000 1.042 363 T HN 0.602 nan 8.240 nan 0.000 0.505 364 T N 1.232 115.860 114.554 0.122 0.000 2.620 364 T HA -0.260 4.090 4.350 0.000 0.000 0.267 364 T C 1.921 176.661 174.700 0.068 0.000 1.044 364 T CA 2.277 64.425 62.100 0.081 0.000 1.161 364 T CB -0.590 68.311 68.868 0.055 0.000 0.862 364 T HN 0.804 nan 8.240 nan 0.000 0.438 365 Q N 1.122 120.967 119.800 0.075 0.000 2.045 365 Q HA -0.176 4.165 4.340 0.000 0.000 0.206 365 Q C 2.139 178.160 176.000 0.036 0.000 0.991 365 Q CA 2.244 58.049 55.803 0.004 0.000 0.851 365 Q CB -0.431 28.319 28.738 0.021 0.000 0.911 365 Q HN 0.664 nan 8.270 nan 0.000 0.418 366 E N -0.905 119.419 120.200 0.208 0.000 2.160 366 E HA -0.153 4.198 4.350 0.000 0.000 0.195 366 E C 1.461 178.165 176.600 0.173 0.000 0.991 366 E CA 1.099 57.669 56.400 0.283 0.000 0.810 366 E CB -0.035 29.946 29.700 0.469 0.000 0.742 366 E HN 0.444 nan 8.360 nan 0.000 0.466 367 L N 0.212 121.504 121.223 0.114 0.000 2.567 367 L HA 0.025 4.365 4.340 0.000 0.000 0.225 367 L C 2.285 179.151 176.870 -0.007 0.000 1.119 367 L CA 0.336 55.186 54.840 0.017 0.000 0.871 367 L CB 0.068 42.120 42.059 -0.010 0.000 1.036 367 L HN 0.127 nan 8.230 nan 0.000 0.459 368 S N -0.325 115.371 115.700 -0.007 0.000 2.407 368 S HA -0.258 4.212 4.470 0.000 0.000 0.235 368 S C 2.131 176.715 174.600 -0.027 0.000 1.036 368 S CA 1.622 59.805 58.200 -0.028 0.000 1.013 368 S CB -0.654 62.509 63.200 -0.062 0.000 0.820 368 S HN 0.559 nan 8.310 nan 0.000 0.476 369 S N 1.100 116.788 115.700 -0.020 0.000 2.481 369 S HA 0.070 4.540 4.470 0.000 0.000 0.231 369 S C 0.628 175.221 174.600 -0.012 0.000 0.996 369 S CA 0.536 58.730 58.200 -0.010 0.000 0.942 369 S CB -0.676 62.530 63.200 0.009 0.000 0.768 369 S HN 0.765 nan 8.310 nan 0.000 0.520 370 N N 0.234 118.920 118.700 -0.023 0.000 3.211 370 N HA 0.244 4.984 4.740 0.000 0.000 0.183 370 N C -2.883 172.599 175.510 -0.047 0.000 1.447 370 N CA -0.790 52.241 53.050 -0.030 0.000 0.840 370 N CB 0.851 39.320 38.487 -0.030 0.000 1.611 370 N HN -0.053 nan 8.380 nan 0.000 0.610 371 P HA -0.066 nan 4.420 nan 0.000 0.215 371 P C -1.549 175.721 177.300 -0.049 0.000 1.153 371 P CA 1.142 64.217 63.100 -0.041 0.000 0.853 371 P CB -0.427 31.259 31.700 -0.023 0.000 0.788 372 P HA -0.160 nan 4.420 nan 0.000 0.217 372 P C 1.545 178.813 177.300 -0.054 0.000 1.148 372 P CA 1.152 64.229 63.100 -0.039 0.000 0.834 372 P CB -0.605 31.078 31.700 -0.029 0.000 0.783 373 L N -1.109 120.072 121.223 -0.071 0.000 2.187 373 L HA -0.223 4.117 4.340 0.000 0.000 0.213 373 L C 2.413 179.206 176.870 -0.128 0.000 1.100 373 L CA 1.261 56.046 54.840 -0.093 0.000 0.765 373 L CB -1.101 40.892 42.059 -0.111 0.000 0.904 373 L HN -0.014 nan 8.230 nan 0.000 0.437 374 A N -0.154 122.578 122.820 -0.146 0.000 2.023 374 A HA -0.323 3.997 4.320 0.000 0.000 0.223 374 A C 2.301 179.835 177.584 -0.083 0.000 1.180 374 A CA 2.686 54.639 52.037 -0.141 0.000 0.659 374 A CB -1.007 17.944 19.000 -0.081 0.000 0.817 374 A HN 0.451 nan 8.150 nan 0.000 0.466 375 T N -0.220 114.297 114.554 -0.062 0.000 2.746 375 T HA -0.072 4.278 4.350 0.000 0.000 0.267 375 T C 1.746 176.422 174.700 -0.040 0.000 1.039 375 T CA 1.601 63.674 62.100 -0.044 0.000 1.142 375 T CB -0.335 68.511 68.868 -0.035 0.000 0.866 375 T HN 0.509 nan 8.240 nan 0.000 0.444 376 I N 0.201 120.749 120.570 -0.036 0.000 2.480 376 I HA 0.016 4.186 4.170 0.000 0.000 0.251 376 I C 2.131 178.259 176.117 0.018 0.000 1.124 376 I CA 0.741 62.035 61.300 -0.010 0.000 1.444 376 I CB -0.240 37.760 38.000 0.001 0.000 1.098 376 I HN 0.157 nan 8.210 nan 0.000 0.428 377 L N 0.621 121.838 121.223 -0.010 0.000 2.044 377 L HA -0.023 4.317 4.340 0.000 0.000 0.205 377 L C 0.828 177.817 176.870 0.198 0.000 1.075 377 L CA 1.026 55.907 54.840 0.068 0.000 0.747 377 L CB -0.115 41.759 42.059 -0.310 0.000 0.903 377 L HN 0.120 nan 8.230 nan 0.000 0.435 378 I N 1.655 122.262 120.570 0.061 0.000 2.287 378 I HA 0.203 4.373 4.170 0.000 0.000 0.290 378 I C -2.191 173.823 176.117 -0.171 0.000 1.069 378 I CA -1.943 59.356 61.300 -0.002 0.000 1.237 378 I CB 0.732 38.777 38.000 0.074 0.000 1.418 378 I HN -0.120 nan 8.210 nan 0.000 0.481 379 P HA 0.231 nan 4.420 nan 0.000 0.278 379 P C -2.238 174.905 177.300 -0.261 0.000 1.238 379 P CA -1.646 61.283 63.100 -0.285 0.000 0.794 379 P CB 0.640 32.145 31.700 -0.326 0.000 0.955 380 P HA -0.247 nan 4.420 nan 0.000 0.219 380 P C 1.512 178.764 177.300 -0.080 0.000 1.158 380 P CA 1.851 64.908 63.100 -0.072 0.000 0.895 380 P CB -0.713 30.976 31.700 -0.019 0.000 0.792 381 H N -1.297 117.708 119.070 -0.109 0.000 2.568 381 H HA 0.169 4.725 4.556 0.000 0.000 0.281 381 H C 0.933 176.213 175.328 -0.080 0.000 1.028 381 H CA 1.261 57.258 56.048 -0.086 0.000 1.199 381 H CB -0.297 29.415 29.762 -0.083 0.000 1.352 381 H HN 0.092 nan 8.280 nan 0.000 0.605 382 A N 0.742 123.235 122.820 -0.546 0.000 2.508 382 A HA 0.272 4.592 4.320 0.000 0.000 0.257 382 A C 1.052 178.543 177.584 -0.155 0.000 1.226 382 A CA -0.589 51.197 52.037 -0.418 0.000 0.947 382 A CB 0.371 18.984 19.000 -0.646 0.000 1.079 382 A HN 0.212 nan 8.150 nan 0.000 0.531 383 R N 0.000 120.432 120.500 -0.114 0.000 2.786 383 R HA 0.000 4.340 4.340 0.000 0.000 0.208 383 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 383 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535