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 1frn_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYVIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE FYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVEVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.349 175.328 0.035 0.000 0.993 19 H CA 0.000 56.065 56.048 0.028 0.000 1.023 19 H CB 0.000 29.780 29.762 0.030 0.000 1.292 20 S N 0.666 116.455 115.700 0.149 0.000 2.586 20 S HA 0.273 4.747 4.470 0.006 0.000 0.274 20 S C 1.136 175.797 174.600 0.101 0.000 1.281 20 S CA -0.593 57.671 58.200 0.107 0.000 1.035 20 S CB 0.886 64.128 63.200 0.071 0.000 0.962 20 S HN 0.512 nan 8.310 nan 0.000 0.512 21 K N 1.887 122.355 120.400 0.113 0.000 2.393 21 K HA 0.156 4.480 4.320 0.006 0.000 0.193 21 K C 0.175 176.797 176.600 0.037 0.000 1.026 21 K CA 0.410 56.767 56.287 0.117 0.000 1.064 21 K CB 0.251 32.890 32.500 0.233 0.000 0.833 21 K HN 0.449 nan 8.250 nan 0.000 0.521 22 K N 0.608 121.028 120.400 0.034 0.000 2.168 22 K HA 0.340 4.663 4.320 0.006 0.000 0.239 22 K C -0.000 176.584 176.600 -0.027 0.000 0.999 22 K CA -0.610 55.671 56.287 -0.010 0.000 0.900 22 K CB 1.251 33.772 32.500 0.035 0.000 1.111 22 K HN -0.120 nan 8.250 nan 0.000 0.452 23 M N 2.469 122.025 119.600 -0.073 0.000 3.442 23 M HA 0.021 4.504 4.480 0.006 0.000 0.232 23 M C 0.624 176.895 176.300 -0.049 0.000 1.508 23 M CA 0.437 55.687 55.300 -0.084 0.000 1.647 23 M CB -0.271 32.231 32.600 -0.162 0.000 1.126 23 M HN 0.533 nan 8.290 nan 0.000 0.557 24 E N 0.377 120.567 120.200 -0.017 0.000 2.276 24 E HA -0.032 4.322 4.350 0.006 0.000 0.193 24 E C -0.185 176.413 176.600 -0.002 0.000 0.983 24 E CA 0.356 56.756 56.400 0.000 0.000 0.861 24 E CB 0.471 30.182 29.700 0.019 0.000 0.817 24 E HN 0.563 nan 8.360 nan 0.000 0.485 25 E N 0.349 120.545 120.200 -0.007 0.000 2.415 25 E HA 0.175 4.528 4.350 0.006 0.000 0.260 25 E C 0.524 177.116 176.600 -0.012 0.000 1.016 25 E CA 0.734 57.131 56.400 -0.005 0.000 0.924 25 E CB 0.283 29.982 29.700 -0.002 0.000 0.961 25 E HN 0.273 nan 8.360 nan 0.000 0.459 26 G N 2.912 111.709 108.800 -0.006 0.000 2.246 26 G HA2 -0.282 3.681 3.960 0.006 0.000 0.273 26 G HA3 -0.282 3.681 3.960 0.006 0.000 0.273 26 G C 0.266 175.160 174.900 -0.010 0.000 1.055 26 G CA 0.336 45.431 45.100 -0.009 0.000 0.851 26 G HN 0.620 nan 8.290 nan 0.000 0.500 27 I N -2.219 118.349 120.570 -0.004 0.000 2.764 27 I HA 0.769 4.943 4.170 0.006 0.000 0.294 27 I C 0.360 176.481 176.117 0.007 0.000 1.045 27 I CA -0.659 60.642 61.300 0.002 0.000 1.340 27 I CB 1.356 39.363 38.000 0.011 0.000 1.436 27 I HN -0.001 nan 8.210 nan 0.000 0.567 28 T N 4.005 118.569 114.554 0.017 0.000 2.823 28 T HA 0.612 4.966 4.350 0.006 0.000 0.279 28 T C -0.519 174.199 174.700 0.031 0.000 0.998 28 T CA -0.466 61.645 62.100 0.018 0.000 0.994 28 T CB 1.836 70.715 68.868 0.018 0.000 0.960 28 T HN 0.454 nan 8.240 nan 0.000 0.448 29 V N 3.806 123.732 119.914 0.021 0.000 2.612 29 V HA 0.405 4.528 4.120 0.006 0.000 0.301 29 V C 0.132 176.237 176.094 0.017 0.000 1.059 29 V CA -0.920 61.396 62.300 0.027 0.000 0.886 29 V CB 1.516 33.352 31.823 0.021 0.000 1.007 29 V HN 1.106 nan 8.190 nan 0.000 0.426 30 N N 2.764 121.484 118.700 0.034 0.000 2.740 30 N HA -0.227 4.517 4.740 0.006 0.000 0.248 30 N C 1.395 176.894 175.510 -0.018 0.000 1.062 30 N CA 0.920 53.987 53.050 0.029 0.000 0.704 30 N CB -0.378 38.120 38.487 0.018 0.000 0.968 30 N HN 0.793 nan 8.380 nan 0.000 0.547 31 K N -0.157 120.221 120.400 -0.036 0.000 2.057 31 K HA -0.057 4.267 4.320 0.006 0.000 0.207 31 K C -0.144 176.218 176.600 -0.396 0.000 1.049 31 K CA 1.238 57.394 56.287 -0.219 0.000 0.931 31 K CB 0.124 32.489 32.500 -0.224 0.000 0.714 31 K HN 0.223 nan 8.250 nan 0.000 0.440 32 F N 1.080 121.056 119.950 0.044 0.000 2.458 32 F HA 0.387 4.918 4.527 0.006 0.000 0.336 32 F C -0.213 175.614 175.800 0.045 0.000 1.114 32 F CA -0.790 57.246 58.000 0.061 0.000 0.987 32 F CB 1.870 40.933 39.000 0.104 0.000 1.130 32 F HN -0.260 nan 8.300 nan 0.000 0.458 33 K N 3.752 124.270 120.400 0.197 0.000 2.295 33 K HA 0.405 4.728 4.320 0.006 0.000 0.239 33 K C -1.993 174.672 176.600 0.109 0.000 0.991 33 K CA -1.825 54.532 56.287 0.116 0.000 0.845 33 K CB 1.595 34.131 32.500 0.060 0.000 1.197 33 K HN 0.130 nan 8.250 nan 0.000 0.441 34 P HA -0.196 nan 4.420 nan 0.000 0.217 34 P C 0.215 177.540 177.300 0.041 0.000 1.148 34 P CA 1.473 64.603 63.100 0.051 0.000 0.828 34 P CB 0.213 31.934 31.700 0.034 0.000 0.783 35 K N -0.953 119.472 120.400 0.041 0.000 2.366 35 K HA 0.037 4.361 4.320 0.006 0.000 0.198 35 K C 0.521 177.148 176.600 0.045 0.000 1.044 35 K CA 1.226 57.532 56.287 0.030 0.000 0.973 35 K CB -0.190 32.323 32.500 0.022 0.000 0.767 35 K HN 0.270 nan 8.250 nan 0.000 0.475 36 T N -0.279 114.322 114.554 0.079 0.000 3.686 36 T HA 0.229 4.582 4.350 0.006 0.000 0.248 36 T C -2.955 171.881 174.700 0.227 0.000 1.090 36 T CA -1.756 60.415 62.100 0.119 0.000 1.659 36 T CB 1.181 70.112 68.868 0.105 0.000 0.780 36 T HN -0.196 nan 8.240 nan 0.000 0.632 37 P HA 0.260 nan 4.420 nan 0.000 0.274 37 P C -0.873 176.471 177.300 0.074 0.000 1.256 37 P CA -0.534 62.660 63.100 0.156 0.000 0.795 37 P CB 0.679 32.399 31.700 0.034 0.000 1.038 38 Y N 0.675 120.774 120.300 -0.335 0.000 2.308 38 Y HA 0.360 4.913 4.550 0.006 0.000 0.329 38 Y C -0.632 175.071 175.900 -0.329 0.000 1.111 38 Y CA -0.516 57.160 58.100 -0.707 0.000 1.179 38 Y CB 0.850 38.351 38.460 -1.598 0.000 1.201 38 Y HN 0.002 nan 8.280 nan 0.000 0.483 39 V N 7.609 126.846 119.914 -1.128 0.000 2.304 39 V HA 0.507 4.630 4.120 0.006 0.000 0.269 39 V C 0.612 176.207 176.094 -0.831 0.000 1.036 39 V CA -0.076 61.789 62.300 -0.725 0.000 0.840 39 V CB 0.193 31.765 31.823 -0.418 0.000 1.036 39 V HN 1.011 nan 8.190 nan 0.000 0.466 40 G N 4.303 112.864 108.800 -0.397 0.000 2.613 40 G HA2 0.723 4.687 3.960 0.006 0.000 0.303 40 G HA3 0.723 4.687 3.960 0.006 0.000 0.303 40 G C -0.707 174.124 174.900 -0.115 0.000 1.312 40 G CA -0.810 44.262 45.100 -0.047 0.000 1.036 40 G HN 0.545 nan 8.290 nan 0.000 0.513 41 R N -1.812 118.685 120.500 -0.005 0.000 2.750 41 R HA 0.441 4.784 4.340 0.006 0.000 0.281 41 R C -0.981 175.378 176.300 0.100 0.000 0.972 41 R CA -0.603 55.484 56.100 -0.021 0.000 0.912 41 R CB 2.077 32.380 30.300 0.005 0.000 1.187 41 R HN 0.594 nan 8.270 nan 0.000 0.464 42 C N 4.690 124.051 119.300 0.100 0.000 2.514 42 C HA 0.318 4.781 4.460 0.006 0.000 0.392 42 C C 1.397 176.493 174.990 0.178 0.000 1.294 42 C CA -0.381 58.823 59.018 0.311 0.000 1.957 42 C CB -0.774 27.093 27.740 0.210 0.000 2.541 42 C HN 0.846 nan 8.230 nan 0.000 0.569 43 L N 3.978 125.313 121.223 0.185 0.000 2.269 43 L HA 0.347 4.691 4.340 0.006 0.000 0.200 43 L C -0.046 176.884 176.870 0.100 0.000 1.069 43 L CA 0.583 55.486 54.840 0.106 0.000 0.804 43 L CB -0.316 41.807 42.059 0.107 0.000 0.987 43 L HN 0.514 nan 8.230 nan 0.000 0.468 44 L N -0.647 120.640 121.223 0.107 0.000 2.434 44 L HA 0.456 4.800 4.340 0.006 0.000 0.260 44 L C -0.985 175.928 176.870 0.071 0.000 0.983 44 L CA -0.304 54.599 54.840 0.105 0.000 0.820 44 L CB 2.171 44.324 42.059 0.157 0.000 1.361 44 L HN -0.118 nan 8.230 nan 0.000 0.410 45 N N 0.303 119.075 118.700 0.120 0.000 2.549 45 N HA 0.524 5.267 4.740 0.006 0.000 0.290 45 N C -1.778 173.921 175.510 0.315 0.000 1.122 45 N CA -0.259 52.899 53.050 0.179 0.000 0.885 45 N CB 1.984 40.548 38.487 0.129 0.000 1.455 45 N HN 0.596 nan 8.380 nan 0.000 0.521 46 T N 1.299 116.033 114.554 0.300 0.000 2.893 46 T HA 0.365 4.718 4.350 0.006 0.000 0.291 46 T C -0.149 174.429 174.700 -0.204 0.000 1.028 46 T CA -0.658 61.510 62.100 0.113 0.000 0.995 46 T CB 2.007 70.909 68.868 0.057 0.000 1.051 46 T HN 0.246 nan 8.240 nan 0.000 0.470 47 K N 2.370 122.311 120.400 -0.764 0.000 2.297 47 K HA 0.327 4.651 4.320 0.006 0.000 0.286 47 K C 0.952 177.213 176.600 -0.565 0.000 1.053 47 K CA -0.363 55.194 56.287 -1.215 0.000 0.940 47 K CB 0.211 31.941 32.500 -1.282 0.000 1.019 47 K HN 0.690 nan 8.250 nan 0.000 0.475 48 I N 0.251 120.547 120.570 -0.457 0.000 3.956 48 I HA 0.111 4.284 4.170 0.006 0.000 0.333 48 I C 0.160 176.108 176.117 -0.281 0.000 1.302 48 I CA -0.560 60.550 61.300 -0.318 0.000 1.122 48 I CB 0.491 38.300 38.000 -0.319 0.000 1.013 48 I HN 0.332 nan 8.210 nan 0.000 0.405 49 T N -0.942 113.444 114.554 -0.280 0.000 2.952 49 T HA 0.728 5.082 4.350 0.006 0.000 0.286 49 T C 0.535 175.131 174.700 -0.173 0.000 1.024 49 T CA -0.346 61.639 62.100 -0.192 0.000 1.029 49 T CB 1.703 70.487 68.868 -0.141 0.000 1.094 49 T HN 0.194 nan 8.240 nan 0.000 0.515 50 G N -0.096 108.630 108.800 -0.123 0.000 2.599 50 G HA2 0.268 4.231 3.960 0.006 0.000 0.264 50 G HA3 0.268 4.231 3.960 0.006 0.000 0.264 50 G C 0.403 175.255 174.900 -0.079 0.000 1.200 50 G CA -0.571 44.470 45.100 -0.099 0.000 0.896 50 G HN 0.782 nan 8.290 nan 0.000 0.536 51 D N -0.610 119.753 120.400 -0.061 0.000 2.144 51 D HA -0.138 4.506 4.640 0.006 0.000 0.199 51 D C 1.949 178.234 176.300 -0.024 0.000 0.984 51 D CA 1.202 55.178 54.000 -0.039 0.000 0.834 51 D CB 0.011 40.794 40.800 -0.029 0.000 0.955 51 D HN 0.512 nan 8.370 nan 0.000 0.465 52 D N 1.678 122.062 120.400 -0.026 0.000 2.156 52 D HA -0.171 4.472 4.640 0.006 0.000 0.190 52 D C 0.390 176.683 176.300 -0.011 0.000 0.998 52 D CA 1.460 55.450 54.000 -0.017 0.000 0.842 52 D CB -0.532 40.255 40.800 -0.022 0.000 0.974 52 D HN 0.055 nan 8.370 nan 0.000 0.447 53 A N 0.789 123.597 122.820 -0.020 0.000 2.587 53 A HA -0.032 4.292 4.320 0.006 0.000 0.243 53 A C -2.021 175.568 177.584 0.009 0.000 0.998 53 A CA 0.298 52.328 52.037 -0.012 0.000 0.872 53 A CB -0.489 18.494 19.000 -0.029 0.000 0.859 53 A HN 0.397 nan 8.150 nan 0.000 0.458 54 P HA 0.446 nan 4.420 nan 0.000 0.274 54 P C 0.350 177.682 177.300 0.053 0.000 1.470 54 P CA 1.438 64.561 63.100 0.039 0.000 1.001 54 P CB 0.086 31.813 31.700 0.045 0.000 1.332 55 G N 3.428 112.263 108.800 0.059 0.000 2.692 55 G HA2 -0.091 3.873 3.960 0.006 0.000 0.686 55 G HA3 -0.091 3.873 3.960 0.006 0.000 0.686 55 G C -1.098 173.850 174.900 0.079 0.000 1.243 55 G CA -0.937 44.213 45.100 0.083 0.000 0.782 55 G HN 0.535 nan 8.290 nan 0.000 0.625 56 E N -0.017 120.260 120.200 0.127 0.000 2.191 56 E HA 0.721 5.075 4.350 0.006 0.000 0.274 56 E C -0.433 176.272 176.600 0.174 0.000 0.948 56 E CA -0.912 55.555 56.400 0.111 0.000 0.802 56 E CB 1.934 31.728 29.700 0.157 0.000 1.137 56 E HN 0.396 nan 8.360 nan 0.000 0.397 57 T N 1.978 116.555 114.554 0.037 0.000 2.807 57 T HA 0.360 4.714 4.350 0.006 0.000 0.279 57 T C -1.236 173.449 174.700 -0.026 0.000 0.993 57 T CA -0.708 61.449 62.100 0.095 0.000 0.970 57 T CB 0.359 69.249 68.868 0.036 0.000 0.950 57 T HN 0.350 nan 8.240 nan 0.000 0.441 58 W N 1.376 122.676 121.300 -0.001 0.000 2.689 58 W HA 0.498 5.161 4.660 0.004 0.000 0.340 58 W C 0.026 176.548 176.519 0.005 0.000 1.060 58 W CA -0.831 56.508 57.345 -0.009 0.000 1.218 58 W CB 0.776 30.216 29.460 -0.032 0.000 1.410 58 W HN 0.671 nan 8.180 nan 0.000 0.528 59 H N 4.221 123.368 119.070 0.128 0.000 2.551 59 H HA 0.580 5.139 4.556 0.006 0.000 0.321 59 H C -0.329 175.012 175.328 0.023 0.000 1.028 59 H CA -0.618 55.472 56.048 0.070 0.000 1.215 59 H CB 0.553 30.362 29.762 0.079 0.000 1.414 59 H HN 0.419 nan 8.280 nan 0.000 0.480 60 M N 3.547 122.830 119.600 -0.528 0.000 2.530 60 M HA 0.651 5.134 4.480 0.006 0.000 0.307 60 M C -1.817 174.000 176.300 -0.806 0.000 1.161 60 M CA -1.275 53.729 55.300 -0.494 0.000 0.903 60 M CB 2.390 34.727 32.600 -0.438 0.000 1.711 60 M HN 0.243 nan 8.290 nan 0.000 0.451 61 V N 2.884 122.447 119.914 -0.585 0.000 2.588 61 V HA 0.632 4.755 4.120 0.006 0.000 0.304 61 V C -1.222 174.687 176.094 -0.307 0.000 1.042 61 V CA -0.388 61.651 62.300 -0.434 0.000 0.877 61 V CB 1.745 33.545 31.823 -0.037 0.000 0.996 61 V HN 0.748 nan 8.190 nan 0.000 0.425 62 F N 1.226 121.204 119.950 0.047 0.000 2.538 62 F HA 0.601 5.131 4.527 0.005 0.000 0.325 62 F C 0.658 176.534 175.800 0.126 0.000 1.066 62 F CA -1.148 56.892 58.000 0.067 0.000 0.946 62 F CB 1.985 41.016 39.000 0.052 0.000 1.199 62 F HN 0.404 nan 8.300 nan 0.000 0.473 63 S N 0.302 116.195 115.700 0.323 0.000 2.523 63 S HA 0.268 4.742 4.470 0.006 0.000 0.275 63 S C 0.125 174.895 174.600 0.282 0.000 1.281 63 S CA -0.197 58.122 58.200 0.199 0.000 1.050 63 S CB -0.138 63.135 63.200 0.122 0.000 0.937 63 S HN 0.808 nan 8.310 nan 0.000 0.492 64 H N 1.154 120.301 119.070 0.129 0.000 3.398 64 H HA 0.468 5.028 4.556 0.006 0.000 0.260 64 H C 0.129 175.390 175.328 -0.111 0.000 1.189 64 H CA -0.060 55.969 56.048 -0.031 0.000 1.145 64 H CB -0.008 29.646 29.762 -0.179 0.000 1.599 64 H HN 0.572 nan 8.280 nan 0.000 0.615 65 E N 0.836 120.925 120.200 -0.184 0.000 2.660 65 E HA -0.243 4.111 4.350 0.006 0.000 0.260 65 E C 1.374 177.897 176.600 -0.128 0.000 1.122 65 E CA 1.371 57.704 56.400 -0.113 0.000 0.755 65 E CB -1.941 27.788 29.700 0.050 0.000 1.345 65 E HN 1.061 nan 8.360 nan 0.000 0.421 66 G N -0.224 108.405 108.800 -0.285 0.000 2.179 66 G HA2 -0.379 3.584 3.960 0.006 0.000 0.260 66 G HA3 -0.379 3.584 3.960 0.006 0.000 0.260 66 G C 0.750 175.759 174.900 0.181 0.000 0.977 66 G CA 0.564 45.665 45.100 0.002 0.000 0.641 66 G HN 0.345 nan 8.290 nan 0.000 0.533 67 E N -0.367 119.932 120.200 0.165 0.000 2.285 67 E HA 0.085 4.438 4.350 0.006 0.000 0.194 67 E C 1.235 177.916 176.600 0.136 0.000 0.997 67 E CA 0.561 57.011 56.400 0.083 0.000 0.845 67 E CB 0.259 29.865 29.700 -0.156 0.000 0.782 67 E HN 0.671 nan 8.360 nan 0.000 0.491 68 I N 3.578 124.154 120.570 0.011 0.000 2.361 68 I HA 0.128 4.301 4.170 0.006 0.000 0.282 68 I C -2.228 173.850 176.117 -0.065 0.000 1.075 68 I CA -1.950 59.295 61.300 -0.092 0.000 1.205 68 I CB 1.282 39.076 38.000 -0.343 0.000 1.406 68 I HN -0.283 nan 8.210 nan 0.000 0.481 69 P HA 0.085 nan 4.420 nan 0.000 0.231 69 P C -0.823 176.464 177.300 -0.022 0.000 1.811 69 P CA -0.115 62.969 63.100 -0.028 0.000 1.051 69 P CB -0.669 31.031 31.700 0.000 0.000 1.951 70 Y N 0.355 120.625 120.300 -0.049 0.000 2.326 70 Y HA 0.627 5.181 4.550 0.007 0.000 0.324 70 Y C 0.390 176.276 175.900 -0.023 0.000 1.291 70 Y CA -1.378 56.699 58.100 -0.038 0.000 1.348 70 Y CB 0.858 39.282 38.460 -0.060 0.000 1.294 70 Y HN 0.012 nan 8.280 nan 0.000 0.525 71 R N 0.691 121.306 120.500 0.191 0.000 2.778 71 R HA 0.313 4.656 4.340 0.006 0.000 0.277 71 R C -1.070 175.340 176.300 0.183 0.000 0.977 71 R CA -0.955 55.196 56.100 0.084 0.000 0.950 71 R CB 1.255 31.561 30.300 0.010 0.000 1.165 71 R HN 0.816 nan 8.270 nan 0.000 0.474 72 E N 0.366 120.626 120.200 0.099 0.000 2.529 72 E HA 0.119 4.472 4.350 0.006 0.000 0.259 72 E C 0.808 177.539 176.600 0.218 0.000 0.966 72 E CA 1.987 58.483 56.400 0.161 0.000 0.937 72 E CB 0.495 30.227 29.700 0.052 0.000 0.923 72 E HN 0.816 nan 8.360 nan 0.000 0.468 73 G N 2.218 111.184 108.800 0.278 0.000 2.194 73 G HA2 -0.283 3.680 3.960 0.006 0.000 0.236 73 G HA3 -0.283 3.680 3.960 0.006 0.000 0.236 73 G C 0.279 175.255 174.900 0.126 0.000 0.987 73 G CA -0.041 45.224 45.100 0.275 0.000 0.635 73 G HN 0.457 nan 8.290 nan 0.000 0.520 74 Q N 0.232 120.089 119.800 0.094 0.000 2.237 74 Q HA 0.693 5.037 4.340 0.006 0.000 0.219 74 Q C -0.066 175.924 176.000 -0.017 0.000 0.999 74 Q CA 0.034 55.868 55.803 0.052 0.000 0.959 74 Q CB 1.224 30.012 28.738 0.082 0.000 1.173 74 Q HN 0.297 nan 8.270 nan 0.000 0.527 75 S N -0.226 115.462 115.700 -0.020 0.000 2.677 75 S HA 0.694 5.168 4.470 0.006 0.000 0.304 75 S C -0.883 173.695 174.600 -0.036 0.000 1.108 75 S CA -0.827 57.346 58.200 -0.043 0.000 0.944 75 S CB 1.718 64.894 63.200 -0.041 0.000 1.127 75 S HN 0.462 nan 8.310 nan 0.000 0.511 76 V N -1.106 118.798 119.914 -0.016 0.000 2.962 76 V HA 1.001 5.124 4.120 0.006 0.000 0.313 76 V C 0.150 176.289 176.094 0.075 0.000 1.099 76 V CA -0.943 61.368 62.300 0.019 0.000 0.971 76 V CB 1.278 33.106 31.823 0.007 0.000 1.028 76 V HN 0.928 nan 8.190 nan 0.000 0.430 77 G N 0.771 109.619 108.800 0.079 0.000 2.389 77 G HA2 0.623 4.587 3.960 0.006 0.000 0.317 77 G HA3 0.623 4.587 3.960 0.006 0.000 0.317 77 G C -1.026 173.950 174.900 0.127 0.000 1.137 77 G CA -0.715 44.444 45.100 0.098 0.000 0.870 77 G HN 0.952 nan 8.290 nan 0.000 0.496 78 V N 2.100 122.118 119.914 0.174 0.000 2.555 78 V HA 0.428 4.551 4.120 0.006 0.000 0.302 78 V C -0.218 175.925 176.094 0.083 0.000 1.038 78 V CA -0.587 61.796 62.300 0.139 0.000 0.887 78 V CB 1.785 33.721 31.823 0.188 0.000 0.991 78 V HN 0.623 nan 8.190 nan 0.000 0.434 79 I N 6.825 127.403 120.570 0.014 0.000 2.371 79 I HA 0.348 4.522 4.170 0.006 0.000 0.282 79 I C -2.285 173.717 176.117 -0.192 0.000 1.031 79 I CA -1.884 59.390 61.300 -0.043 0.000 1.180 79 I CB 1.941 39.923 38.000 -0.030 0.000 1.336 79 I HN 0.435 nan 8.210 nan 0.000 0.467 80 P HA 0.095 nan 4.420 nan 0.000 0.271 80 P C -0.724 176.154 177.300 -0.702 0.000 1.216 80 P CA -0.235 62.295 63.100 -0.950 0.000 0.776 80 P CB 0.659 31.931 31.700 -0.714 0.000 0.881 81 D N 0.763 120.529 120.400 -1.056 0.000 2.400 81 D HA 0.393 5.037 4.640 0.006 0.000 0.238 81 D C 1.245 177.478 176.300 -0.112 0.000 1.157 81 D CA 1.430 55.207 54.000 -0.372 0.000 0.889 81 D CB 0.185 40.865 40.800 -0.199 0.000 1.199 81 D HN 0.701 nan 8.370 nan 0.000 0.436 82 G N 1.053 109.820 108.800 -0.054 0.000 2.422 82 G HA2 0.003 3.966 3.960 0.006 0.000 0.607 82 G HA3 0.003 3.966 3.960 0.006 0.000 0.607 82 G C -1.205 173.532 174.900 -0.273 0.000 1.270 82 G CA -0.770 44.300 45.100 -0.050 0.000 0.992 82 G HN 0.487 nan 8.290 nan 0.000 0.499 83 E N 0.057 120.053 120.200 -0.341 0.000 2.359 83 E HA 0.562 4.915 4.350 0.006 0.000 0.266 83 E C -0.603 175.661 176.600 -0.560 0.000 0.920 83 E CA -0.698 55.405 56.400 -0.494 0.000 0.788 83 E CB 1.544 31.103 29.700 -0.234 0.000 1.279 83 E HN 0.746 nan 8.360 nan 0.000 0.438 84 D N 0.022 120.149 120.400 -0.454 0.000 2.414 84 D HA -0.033 4.611 4.640 0.006 0.000 0.259 84 D C 0.766 177.014 176.300 -0.087 0.000 1.269 84 D CA -0.536 53.353 54.000 -0.184 0.000 1.028 84 D CB 0.419 41.173 40.800 -0.076 0.000 1.093 84 D HN 0.534 nan 8.370 nan 0.000 0.545 85 K N -1.009 119.377 120.400 -0.023 0.000 2.519 85 K HA -0.093 4.231 4.320 0.006 0.000 0.196 85 K C 0.103 176.688 176.600 -0.025 0.000 1.041 85 K CA 0.832 57.112 56.287 -0.013 0.000 0.954 85 K CB -0.404 32.100 32.500 0.008 0.000 0.774 85 K HN 0.213 nan 8.250 nan 0.000 0.480 86 N N 0.428 119.104 118.700 -0.039 0.000 2.204 86 N HA 0.076 4.819 4.740 0.006 0.000 0.219 86 N C 0.483 175.962 175.510 -0.052 0.000 1.151 86 N CA 0.626 53.653 53.050 -0.038 0.000 0.867 86 N CB 1.355 39.824 38.487 -0.031 0.000 1.043 86 N HN 0.479 nan 8.380 nan 0.000 0.516 87 G N 1.216 109.973 108.800 -0.071 0.000 2.168 87 G HA2 -0.320 3.644 3.960 0.006 0.000 0.263 87 G HA3 -0.320 3.644 3.960 0.006 0.000 0.263 87 G C 0.179 175.022 174.900 -0.096 0.000 0.977 87 G CA 0.450 45.502 45.100 -0.079 0.000 0.659 87 G HN 0.318 nan 8.290 nan 0.000 0.533 88 K N 0.756 121.091 120.400 -0.109 0.000 2.106 88 K HA 0.555 4.878 4.320 0.006 0.000 0.246 88 K C -2.288 174.202 176.600 -0.183 0.000 0.987 88 K CA -2.134 54.087 56.287 -0.110 0.000 0.904 88 K CB 1.337 33.791 32.500 -0.075 0.000 1.071 88 K HN -0.012 nan 8.250 nan 0.000 0.453 89 P HA 0.021 nan 4.420 nan 0.000 0.275 89 P C -0.809 176.382 177.300 -0.182 0.000 1.228 89 P CA -0.022 62.964 63.100 -0.190 0.000 0.786 89 P CB 0.436 32.078 31.700 -0.098 0.000 0.927 90 H N 1.133 120.157 119.070 -0.077 0.000 2.836 90 H HA 0.094 4.654 4.556 0.006 0.000 0.368 90 H C 0.833 176.129 175.328 -0.052 0.000 1.164 90 H CA 0.511 56.517 56.048 -0.069 0.000 1.425 90 H CB 0.414 30.116 29.762 -0.101 0.000 1.414 90 H HN 0.283 nan 8.280 nan 0.000 0.614 91 K N 1.913 122.391 120.400 0.130 0.000 2.202 91 K HA 0.118 4.441 4.320 0.006 0.000 0.264 91 K C 0.250 176.877 176.600 0.046 0.000 1.010 91 K CA -0.694 55.627 56.287 0.058 0.000 0.940 91 K CB 0.888 33.413 32.500 0.041 0.000 0.983 91 K HN 0.300 nan 8.250 nan 0.000 0.475 92 L N -0.130 121.111 121.223 0.030 0.000 2.473 92 L HA 0.350 4.693 4.340 0.006 0.000 0.268 92 L C -0.207 176.672 176.870 0.014 0.000 1.215 92 L CA -0.016 54.842 54.840 0.031 0.000 0.823 92 L CB 0.223 42.302 42.059 0.034 0.000 1.099 92 L HN 0.320 nan 8.230 nan 0.000 0.483 93 R N 2.011 122.533 120.500 0.037 0.000 2.637 93 R HA 0.733 5.077 4.340 0.006 0.000 0.291 93 R C -1.069 175.163 176.300 -0.113 0.000 0.963 93 R CA -0.595 55.478 56.100 -0.046 0.000 0.901 93 R CB 1.516 31.843 30.300 0.046 0.000 1.160 93 R HN 0.743 nan 8.270 nan 0.000 0.457 94 L N 3.336 124.362 121.223 -0.328 0.000 2.312 94 L HA 0.485 4.828 4.340 0.006 0.000 0.281 94 L C -0.814 175.595 176.870 -0.768 0.000 1.070 94 L CA -0.465 54.169 54.840 -0.343 0.000 0.805 94 L CB 0.619 42.536 42.059 -0.236 0.000 1.174 94 L HN 0.509 nan 8.230 nan 0.000 0.434 95 Y N 1.244 121.471 120.300 -0.122 0.000 2.373 95 Y HA 0.375 4.929 4.550 0.006 0.000 0.336 95 Y C -0.112 175.709 175.900 -0.133 0.000 0.979 95 Y CA -0.903 57.116 58.100 -0.135 0.000 1.080 95 Y CB 1.879 40.293 38.460 -0.075 0.000 1.190 95 Y HN 0.141 nan 8.280 nan 0.000 0.446 96 V N 5.082 124.970 119.914 -0.043 0.000 2.637 96 V HA 0.097 4.220 4.120 0.006 0.000 0.296 96 V C 0.510 176.566 176.094 -0.063 0.000 1.046 96 V CA -0.409 61.855 62.300 -0.061 0.000 1.066 96 V CB 0.512 32.290 31.823 -0.075 0.000 0.968 96 V HN 0.592 nan 8.190 nan 0.000 0.483 97 I N 3.764 124.259 120.570 -0.125 0.000 2.618 97 I HA 0.124 4.298 4.170 0.006 0.000 0.284 97 I C 1.263 177.286 176.117 -0.157 0.000 1.146 97 I CA 0.428 61.603 61.300 -0.207 0.000 1.425 97 I CB 1.064 38.822 38.000 -0.403 0.000 1.383 97 I HN 0.775 nan 8.210 nan 0.000 0.562 98 A N 4.614 127.341 122.820 -0.154 0.000 2.308 98 A HA 0.156 4.480 4.320 0.006 0.000 0.217 98 A C 0.799 178.260 177.584 -0.204 0.000 1.216 98 A CA 0.106 52.063 52.037 -0.134 0.000 0.864 98 A CB -0.138 18.841 19.000 -0.034 0.000 0.902 98 A HN 0.703 nan 8.150 nan 0.000 0.499 99 S N 0.034 115.621 115.700 -0.187 0.000 2.578 99 S HA 0.616 5.090 4.470 0.006 0.000 0.301 99 S C 0.250 174.853 174.600 0.004 0.000 1.091 99 S CA 0.080 58.149 58.200 -0.218 0.000 1.032 99 S CB 1.448 64.555 63.200 -0.154 0.000 1.064 99 S HN 0.654 nan 8.310 nan 0.000 0.508 100 S N 1.226 116.929 115.700 0.005 0.000 2.641 100 S HA 0.572 5.046 4.470 0.006 0.000 0.261 100 S C 1.521 176.248 174.600 0.211 0.000 1.257 100 S CA -0.391 57.911 58.200 0.170 0.000 0.983 100 S CB 0.069 63.407 63.200 0.229 0.000 0.990 100 S HN 1.365 nan 8.310 nan 0.000 0.572 101 A N 0.283 123.148 122.820 0.075 0.000 1.940 101 A HA -0.012 4.312 4.320 0.006 0.000 0.219 101 A C 2.143 179.628 177.584 -0.165 0.000 1.176 101 A CA 1.446 53.338 52.037 -0.241 0.000 0.631 101 A CB -1.099 17.772 19.000 -0.215 0.000 0.814 101 A HN 0.789 nan 8.150 nan 0.000 0.446 102 L N -1.798 119.449 121.223 0.040 0.000 2.240 102 L HA 0.229 4.573 4.340 0.006 0.000 0.211 102 L C 1.409 178.342 176.870 0.106 0.000 1.106 102 L CA 0.486 55.375 54.840 0.081 0.000 0.793 102 L CB -0.783 41.365 42.059 0.148 0.000 0.927 102 L HN 0.687 nan 8.230 nan 0.000 0.446 103 G N -0.035 108.830 108.800 0.108 0.000 2.710 103 G HA2 -0.222 3.741 3.960 0.006 0.000 0.668 103 G HA3 -0.222 3.741 3.960 0.006 0.000 0.668 103 G C -0.284 174.559 174.900 -0.094 0.000 1.320 103 G CA -0.207 44.923 45.100 0.050 0.000 0.860 103 G HN 0.080 nan 8.290 nan 0.000 0.538 104 D N -0.500 119.720 120.400 -0.301 0.000 2.312 104 D HA 0.064 4.707 4.640 0.006 0.000 0.211 104 D C 1.816 177.816 176.300 -0.501 0.000 0.964 104 D CA 1.235 54.875 54.000 -0.599 0.000 0.877 104 D CB -0.074 40.261 40.800 -0.775 0.000 0.924 104 D HN 0.301 nan 8.370 nan 0.000 0.515 105 F N -0.578 119.409 119.950 0.062 0.000 2.678 105 F HA 0.301 4.831 4.527 0.006 0.000 0.305 105 F C 1.779 177.627 175.800 0.080 0.000 1.090 105 F CA -0.103 57.941 58.000 0.074 0.000 1.272 105 F CB 0.341 39.364 39.000 0.039 0.000 1.060 105 F HN -0.081 nan 8.300 nan 0.000 0.576 106 G N 1.501 110.429 108.800 0.213 0.000 2.203 106 G HA2 -0.350 3.613 3.960 0.006 0.000 0.263 106 G HA3 -0.350 3.613 3.960 0.006 0.000 0.263 106 G C 0.430 175.405 174.900 0.125 0.000 1.012 106 G CA 0.857 46.058 45.100 0.169 0.000 0.749 106 G HN 0.500 nan 8.290 nan 0.000 0.512 107 D N -1.807 118.670 120.400 0.127 0.000 2.469 107 D HA 0.481 5.125 4.640 0.006 0.000 0.215 107 D C 1.416 177.738 176.300 0.036 0.000 1.154 107 D CA 0.616 54.658 54.000 0.071 0.000 0.832 107 D CB -0.388 40.448 40.800 0.060 0.000 1.008 107 D HN 1.510 nan 8.370 nan 0.000 0.506 108 A N 0.365 123.213 122.820 0.046 0.000 2.860 108 A HA -0.293 4.031 4.320 0.006 0.000 0.267 108 A C 1.008 178.543 177.584 -0.081 0.000 1.421 108 A CA 1.513 53.554 52.037 0.007 0.000 0.831 108 A CB -2.482 16.513 19.000 -0.008 0.000 1.041 108 A HN 0.390 nan 8.150 nan 0.000 0.623 109 K N -0.444 119.868 120.400 -0.147 0.000 2.483 109 K HA 0.226 4.550 4.320 0.006 0.000 0.206 109 K C 0.434 176.711 176.600 -0.538 0.000 1.086 109 K CA 0.714 56.724 56.287 -0.463 0.000 1.052 109 K CB 0.784 33.147 32.500 -0.228 0.000 0.904 109 K HN 0.895 nan 8.250 nan 0.000 0.557 110 S N -0.646 115.003 115.700 -0.085 0.000 2.634 110 S HA 0.648 5.122 4.470 0.006 0.000 0.296 110 S C -0.988 173.889 174.600 0.462 0.000 1.104 110 S CA -0.756 57.566 58.200 0.202 0.000 0.920 110 S CB 2.353 65.715 63.200 0.269 0.000 1.111 110 S HN -0.101 nan 8.310 nan 0.000 0.493 111 V N 1.073 121.206 119.914 0.366 0.000 2.760 111 V HA 0.765 4.888 4.120 0.006 0.000 0.309 111 V C -1.107 174.924 176.094 -0.106 0.000 1.077 111 V CA -0.213 62.183 62.300 0.160 0.000 0.910 111 V CB 2.105 33.974 31.823 0.076 0.000 1.008 111 V HN 1.125 nan 8.190 nan 0.000 0.424 112 S N 6.974 122.540 115.700 -0.224 0.000 2.532 112 S HA 0.793 5.266 4.470 0.006 0.000 0.301 112 S C -0.875 173.495 174.600 -0.383 0.000 1.083 112 S CA -0.624 57.334 58.200 -0.403 0.000 1.025 112 S CB 1.593 64.580 63.200 -0.356 0.000 1.056 112 S HN 0.675 nan 8.310 nan 0.000 0.494 113 L N 1.225 122.152 121.223 -0.494 0.000 2.354 113 L HA 0.627 4.971 4.340 0.006 0.000 0.269 113 L C -0.781 175.970 176.870 -0.199 0.000 1.005 113 L CA -0.794 53.870 54.840 -0.292 0.000 0.819 113 L CB 1.844 43.722 42.059 -0.300 0.000 1.311 113 L HN 0.690 nan 8.230 nan 0.000 0.423 114 C N 3.486 122.799 119.300 0.022 0.000 2.291 114 C HA 0.736 5.200 4.460 0.006 0.000 0.322 114 C C -0.306 174.783 174.990 0.166 0.000 1.205 114 C CA -0.280 58.839 59.018 0.168 0.000 1.495 114 C CB 0.187 28.108 27.740 0.302 0.000 2.127 114 C HN 0.538 nan 8.230 nan 0.000 0.452 115 V N 6.733 126.736 119.914 0.148 0.000 2.487 115 V HA 0.461 4.585 4.120 0.006 0.000 0.298 115 V C -0.102 176.129 176.094 0.228 0.000 1.028 115 V CA -0.641 61.761 62.300 0.170 0.000 0.860 115 V CB 1.687 33.513 31.823 0.004 0.000 0.991 115 V HN 0.797 nan 8.190 nan 0.000 0.427 116 K N 4.157 124.700 120.400 0.238 0.000 2.201 116 K HA 0.428 4.752 4.320 0.006 0.000 0.278 116 K C 0.085 176.813 176.600 0.212 0.000 1.027 116 K CA -0.701 55.721 56.287 0.225 0.000 0.909 116 K CB 0.963 33.582 32.500 0.199 0.000 1.062 116 K HN 0.658 nan 8.250 nan 0.000 0.465 117 R N 4.354 124.988 120.500 0.222 0.000 2.370 117 R HA 0.062 4.405 4.340 0.006 0.000 0.309 117 R C -0.687 175.704 176.300 0.153 0.000 1.059 117 R CA -0.420 55.777 56.100 0.163 0.000 0.981 117 R CB 0.255 30.656 30.300 0.168 0.000 0.972 117 R HN 0.432 nan 8.270 nan 0.000 0.437 118 L N 7.356 128.668 121.223 0.149 0.000 2.260 118 L HA 0.416 4.759 4.340 0.006 0.000 0.289 118 L C -0.972 176.003 176.870 0.175 0.000 1.057 118 L CA -0.010 54.936 54.840 0.177 0.000 0.811 118 L CB 0.939 43.115 42.059 0.195 0.000 1.184 118 L HN 0.492 nan 8.230 nan 0.000 0.429 119 I N 6.713 127.392 120.570 0.181 0.000 2.499 119 I HA 0.393 4.567 4.170 0.006 0.000 0.288 119 I C -0.843 175.391 176.117 0.195 0.000 1.048 119 I CA -0.613 60.754 61.300 0.113 0.000 1.062 119 I CB 1.355 39.389 38.000 0.056 0.000 1.238 119 I HN 0.704 nan 8.210 nan 0.000 0.426 120 Y N 2.855 123.177 120.300 0.037 0.000 2.818 120 Y HA 0.836 5.390 4.550 0.008 0.000 0.322 120 Y C -0.505 175.412 175.900 0.028 0.000 1.323 120 Y CA -1.241 56.879 58.100 0.034 0.000 1.090 120 Y CB 1.076 39.557 38.460 0.034 0.000 1.328 120 Y HN 0.504 nan 8.280 nan 0.000 0.482 121 T N 0.484 115.140 114.554 0.170 0.000 2.841 121 T HA 0.470 4.824 4.350 0.006 0.000 0.285 121 T C -0.623 174.190 174.700 0.188 0.000 0.991 121 T CA -0.947 61.194 62.100 0.069 0.000 0.966 121 T CB 1.115 70.025 68.868 0.069 0.000 0.962 121 T HN 0.932 nan 8.240 nan 0.000 0.438 122 N N 2.218 120.981 118.700 0.105 0.000 2.332 122 N HA 0.075 4.818 4.740 0.006 0.000 0.282 122 N C 0.975 176.543 175.510 0.098 0.000 1.288 122 N CA -0.194 52.948 53.050 0.154 0.000 0.949 122 N CB 0.044 38.593 38.487 0.104 0.000 1.108 122 N HN 0.743 nan 8.380 nan 0.000 0.542 123 D N -1.327 119.122 120.400 0.081 0.000 2.149 123 D HA -0.175 4.469 4.640 0.006 0.000 0.198 123 D C 1.072 177.397 176.300 0.041 0.000 0.990 123 D CA 1.693 55.727 54.000 0.055 0.000 0.839 123 D CB -0.567 40.260 40.800 0.046 0.000 0.948 123 D HN 0.612 nan 8.370 nan 0.000 0.460 124 A N -0.270 122.572 122.820 0.036 0.000 2.302 124 A HA 0.494 4.818 4.320 0.006 0.000 0.219 124 A C 1.863 179.460 177.584 0.021 0.000 1.243 124 A CA 0.768 52.819 52.037 0.024 0.000 0.856 124 A CB -0.539 18.472 19.000 0.018 0.000 0.893 124 A HN 0.515 nan 8.150 nan 0.000 0.491 125 G N -0.587 108.229 108.800 0.027 0.000 2.184 125 G HA2 -0.261 3.703 3.960 0.006 0.000 0.264 125 G HA3 -0.261 3.703 3.960 0.006 0.000 0.264 125 G C -0.073 174.832 174.900 0.008 0.000 0.975 125 G CA 0.431 45.544 45.100 0.022 0.000 0.642 125 G HN 0.639 nan 8.290 nan 0.000 0.536 126 E N 0.871 121.070 120.200 -0.000 0.000 2.313 126 E HA 0.455 4.808 4.350 0.006 0.000 0.276 126 E C 0.256 176.822 176.600 -0.057 0.000 1.031 126 E CA -0.034 56.352 56.400 -0.023 0.000 0.857 126 E CB 0.764 30.450 29.700 -0.023 0.000 1.040 126 E HN 0.094 nan 8.360 nan 0.000 0.408 127 T N 3.807 118.319 114.554 -0.070 0.000 2.851 127 T HA 0.231 4.584 4.350 0.006 0.000 0.298 127 T C -0.093 174.486 174.700 -0.202 0.000 0.977 127 T CA -0.208 61.822 62.100 -0.116 0.000 1.126 127 T CB 0.172 68.996 68.868 -0.073 0.000 0.916 127 T HN 0.215 nan 8.240 nan 0.000 0.529 128 I N 3.917 124.250 120.570 -0.395 0.000 2.465 128 I HA 0.388 4.562 4.170 0.006 0.000 0.291 128 I C 0.205 176.033 176.117 -0.483 0.000 1.014 128 I CA -0.996 59.988 61.300 -0.527 0.000 1.093 128 I CB 1.880 39.355 38.000 -0.876 0.000 1.267 128 I HN 0.502 nan 8.210 nan 0.000 0.431 129 K N 3.738 124.001 120.400 -0.227 0.000 2.130 129 K HA 0.556 4.879 4.320 0.006 0.000 0.268 129 K C 0.421 177.015 176.600 -0.011 0.000 0.983 129 K CA -0.629 55.605 56.287 -0.089 0.000 0.893 129 K CB 1.745 34.220 32.500 -0.042 0.000 1.066 129 K HN 0.787 nan 8.250 nan 0.000 0.450 130 G N 1.053 109.905 108.800 0.088 0.000 2.442 130 G HA2 0.158 4.122 3.960 0.006 0.000 0.249 130 G HA3 0.158 4.122 3.960 0.006 0.000 0.249 130 G C 1.069 176.005 174.900 0.059 0.000 1.263 130 G CA -0.683 44.497 45.100 0.132 0.000 0.846 130 G HN 0.359 nan 8.290 nan 0.000 0.555 131 V N 1.838 121.763 119.914 0.018 0.000 2.220 131 V HA -0.242 3.882 4.120 0.006 0.000 0.246 131 V C 2.900 178.974 176.094 -0.033 0.000 1.049 131 V CA 2.246 64.504 62.300 -0.070 0.000 1.003 131 V CB -0.824 30.857 31.823 -0.237 0.000 0.634 131 V HN 0.871 nan 8.190 nan 0.000 0.444 132 C N 0.622 119.921 119.300 -0.002 0.000 2.466 132 C HA -0.098 4.366 4.460 0.006 0.000 0.278 132 C C 3.363 178.454 174.990 0.167 0.000 1.288 132 C CA 1.267 60.345 59.018 0.101 0.000 1.722 132 C CB -1.036 26.789 27.740 0.142 0.000 2.017 132 C HN 0.801 nan 8.230 nan 0.000 0.488 133 S N 1.104 116.899 115.700 0.157 0.000 2.382 133 S HA -0.175 4.299 4.470 0.006 0.000 0.228 133 S C 1.604 176.219 174.600 0.025 0.000 1.027 133 S CA 1.718 59.989 58.200 0.117 0.000 0.991 133 S CB -0.727 62.567 63.200 0.156 0.000 0.823 133 S HN 0.721 nan 8.310 nan 0.000 0.469 134 N N 0.904 119.625 118.700 0.036 0.000 2.171 134 N HA -0.010 4.734 4.740 0.006 0.000 0.184 134 N C 1.494 176.981 175.510 -0.039 0.000 1.021 134 N CA 1.310 54.347 53.050 -0.022 0.000 0.854 134 N CB -0.448 38.038 38.487 -0.001 0.000 0.994 134 N HN 0.529 nan 8.380 nan 0.000 0.426 135 F N 2.438 122.320 119.950 -0.114 0.000 2.069 135 F HA -0.141 4.389 4.527 0.005 0.000 0.298 135 F C 2.132 177.845 175.800 -0.145 0.000 1.113 135 F CA 1.245 59.174 58.000 -0.119 0.000 1.214 135 F CB -0.515 38.423 39.000 -0.104 0.000 0.978 135 F HN -0.106 nan 8.300 nan 0.000 0.474 136 L N -0.385 120.712 121.223 -0.210 0.000 1.994 136 L HA -0.275 4.069 4.340 0.006 0.000 0.208 136 L C 2.611 179.243 176.870 -0.397 0.000 1.071 136 L CA 1.497 56.132 54.840 -0.341 0.000 0.745 136 L CB -1.186 40.758 42.059 -0.190 0.000 0.892 136 L HN 0.255 nan 8.230 nan 0.000 0.431 137 C N -0.248 118.796 119.300 -0.427 0.000 2.422 137 C HA -0.120 4.343 4.460 0.006 0.000 0.286 137 C C 2.069 176.500 174.990 -0.931 0.000 1.412 137 C CA 0.393 58.911 59.018 -0.834 0.000 1.786 137 C CB -1.002 26.155 27.740 -0.972 0.000 1.835 137 C HN 0.515 nan 8.230 nan 0.000 0.533 138 D N 0.347 120.408 120.400 -0.564 0.000 2.346 138 D HA 0.141 4.785 4.640 0.006 0.000 0.206 138 D C 0.729 176.801 176.300 -0.380 0.000 1.001 138 D CA 0.149 53.885 54.000 -0.440 0.000 0.871 138 D CB -0.146 40.487 40.800 -0.278 0.000 0.943 138 D HN 0.423 nan 8.370 nan 0.000 0.518 139 L N 1.476 122.444 121.223 -0.424 0.000 2.543 139 L HA -0.056 4.288 4.340 0.006 0.000 0.285 139 L C 0.957 177.717 176.870 -0.183 0.000 1.236 139 L CA 0.627 55.268 54.840 -0.331 0.000 0.871 139 L CB 0.398 42.267 42.059 -0.317 0.000 1.121 139 L HN -0.293 nan 8.230 nan 0.000 0.501 140 K N 3.448 123.771 120.400 -0.129 0.000 2.164 140 K HA 0.431 4.754 4.320 0.006 0.000 0.258 140 K C -2.379 174.207 176.600 -0.023 0.000 0.951 140 K CA -2.035 54.216 56.287 -0.059 0.000 0.844 140 K CB 1.361 33.831 32.500 -0.050 0.000 1.099 140 K HN 0.173 nan 8.250 nan 0.000 0.435 141 P HA -0.048 nan 4.420 nan 0.000 0.261 141 P C 0.716 178.021 177.300 0.008 0.000 1.183 141 P CA 1.014 64.130 63.100 0.028 0.000 0.761 141 P CB 0.320 32.041 31.700 0.036 0.000 0.785 142 G N 1.966 110.771 108.800 0.009 0.000 2.259 142 G HA2 -0.153 3.811 3.960 0.006 0.000 0.217 142 G HA3 -0.153 3.811 3.960 0.006 0.000 0.217 142 G C 0.442 175.324 174.900 -0.031 0.000 1.001 142 G CA -0.025 45.069 45.100 -0.010 0.000 0.627 142 G HN 0.835 nan 8.290 nan 0.000 0.501 143 A N 0.636 123.427 122.820 -0.048 0.000 2.425 143 A HA 0.589 4.912 4.320 0.006 0.000 0.242 143 A C 0.472 177.993 177.584 -0.104 0.000 1.077 143 A CA 0.363 52.354 52.037 -0.078 0.000 0.781 143 A CB 0.243 19.171 19.000 -0.121 0.000 1.020 143 A HN 0.477 nan 8.150 nan 0.000 0.494 144 E N -0.451 119.688 120.200 -0.102 0.000 2.283 144 E HA 0.496 4.849 4.350 0.006 0.000 0.267 144 E C -1.009 175.494 176.600 -0.161 0.000 1.045 144 E CA -0.536 55.783 56.400 -0.136 0.000 0.884 144 E CB 1.835 31.471 29.700 -0.108 0.000 1.106 144 E HN 0.441 nan 8.360 nan 0.000 0.408 145 V N 1.464 121.232 119.914 -0.243 0.000 2.932 145 V HA 0.263 4.386 4.120 0.006 0.000 0.307 145 V C -1.670 174.299 176.094 -0.209 0.000 1.147 145 V CA -0.829 61.333 62.300 -0.230 0.000 0.951 145 V CB 1.973 33.457 31.823 -0.565 0.000 1.031 145 V HN 0.557 nan 8.190 nan 0.000 0.426 146 K N 6.732 127.066 120.400 -0.111 0.000 2.248 146 K HA 0.667 4.990 4.320 0.006 0.000 0.281 146 K C -1.175 175.389 176.600 -0.059 0.000 1.054 146 K CA -0.279 55.945 56.287 -0.105 0.000 0.903 146 K CB 1.359 33.813 32.500 -0.076 0.000 1.077 146 K HN 0.543 nan 8.250 nan 0.000 0.474 147 L N 1.731 122.928 121.223 -0.043 0.000 2.333 147 L HA 0.519 4.862 4.340 0.006 0.000 0.269 147 L C 0.337 177.241 176.870 0.058 0.000 1.010 147 L CA -0.787 54.063 54.840 0.018 0.000 0.818 147 L CB 2.064 44.147 42.059 0.039 0.000 1.306 147 L HN 0.713 nan 8.230 nan 0.000 0.430 148 T N -1.591 113.018 114.554 0.093 0.000 2.907 148 T HA 0.947 5.301 4.350 0.006 0.000 0.290 148 T C 0.008 174.791 174.700 0.138 0.000 1.066 148 T CA -0.093 62.097 62.100 0.150 0.000 1.012 148 T CB 2.117 71.056 68.868 0.118 0.000 1.184 148 T HN 1.187 nan 8.240 nan 0.000 0.522 149 G N 1.073 109.973 108.800 0.167 0.000 2.378 149 G HA2 0.159 4.122 3.960 0.006 0.000 0.198 149 G HA3 0.159 4.122 3.960 0.006 0.000 0.198 149 G C -3.120 171.870 174.900 0.150 0.000 1.223 149 G CA -0.420 44.751 45.100 0.119 0.000 1.088 149 G HN 0.866 nan 8.290 nan 0.000 0.530 150 P HA 0.513 nan 4.420 nan 0.000 0.272 150 P C -0.285 177.050 177.300 0.059 0.000 1.240 150 P CA -0.196 62.949 63.100 0.074 0.000 0.791 150 P CB 1.104 32.866 31.700 0.103 0.000 0.978 151 V N 0.215 120.153 119.914 0.040 0.000 2.680 151 V HA 0.855 4.979 4.120 0.006 0.000 0.309 151 V C 0.368 176.482 176.094 0.035 0.000 1.052 151 V CA 0.118 62.438 62.300 0.033 0.000 0.908 151 V CB 1.111 32.946 31.823 0.020 0.000 1.001 151 V HN 1.061 nan 8.190 nan 0.000 0.431 152 G N 3.348 112.171 108.800 0.038 0.000 2.640 152 G HA2 0.010 3.974 3.960 0.006 0.000 0.686 152 G HA3 0.010 3.974 3.960 0.006 0.000 0.686 152 G C -0.572 174.363 174.900 0.058 0.000 1.229 152 G CA -0.092 45.037 45.100 0.048 0.000 0.796 152 G HN 0.711 nan 8.290 nan 0.000 0.654 153 K N -0.022 120.419 120.400 0.068 0.000 2.598 153 K HA 0.136 4.460 4.320 0.006 0.000 0.214 153 K C 1.666 178.330 176.600 0.106 0.000 1.575 153 K CA 0.459 56.791 56.287 0.075 0.000 1.042 153 K CB 0.756 33.290 32.500 0.056 0.000 1.338 153 K HN 0.437 nan 8.250 nan 0.000 0.590 154 E N 1.405 121.670 120.200 0.108 0.000 2.097 154 E HA -0.113 4.241 4.350 0.006 0.000 0.196 154 E C 1.201 177.932 176.600 0.218 0.000 1.000 154 E CA 1.509 57.988 56.400 0.131 0.000 0.804 154 E CB 0.158 29.923 29.700 0.108 0.000 0.740 154 E HN 0.064 nan 8.360 nan 0.000 0.454 155 M N 0.724 120.481 119.600 0.262 0.000 2.549 155 M HA 0.233 4.717 4.480 0.006 0.000 0.273 155 M C -0.279 176.308 176.300 0.479 0.000 1.213 155 M CA -0.129 55.438 55.300 0.444 0.000 0.976 155 M CB -0.192 32.601 32.600 0.321 0.000 1.457 155 M HN 0.025 nan 8.290 nan 0.000 0.485 156 L N 0.739 122.146 121.223 0.307 0.000 2.467 156 L HA 0.211 4.554 4.340 0.006 0.000 0.270 156 L C 0.741 177.628 176.870 0.029 0.000 1.205 156 L CA 0.050 54.970 54.840 0.132 0.000 0.828 156 L CB 0.344 42.436 42.059 0.055 0.000 1.101 156 L HN 0.232 nan 8.230 nan 0.000 0.479 157 M N 2.467 121.843 119.600 -0.374 0.000 2.241 157 M HA 0.249 4.732 4.480 0.006 0.000 0.335 157 M C -2.165 173.947 176.300 -0.313 0.000 1.122 157 M CA -1.556 53.359 55.300 -0.641 0.000 1.164 157 M CB 0.506 32.555 32.600 -0.917 0.000 1.459 157 M HN 0.258 nan 8.290 nan 0.000 0.461 158 P HA 0.143 nan 4.420 nan 0.000 0.275 158 P C -0.455 176.714 177.300 -0.220 0.000 1.228 158 P CA -0.108 62.769 63.100 -0.372 0.000 0.786 158 P CB 0.623 31.821 31.700 -0.836 0.000 0.927 159 K N 0.344 120.664 120.400 -0.133 0.000 2.097 159 K HA -0.110 4.213 4.320 0.006 0.000 0.205 159 K C 0.656 177.285 176.600 0.049 0.000 1.050 159 K CA 0.982 57.246 56.287 -0.037 0.000 0.938 159 K CB -0.290 32.206 32.500 -0.006 0.000 0.718 159 K HN 0.551 nan 8.250 nan 0.000 0.442 160 D N 1.270 121.688 120.400 0.029 0.000 2.389 160 D HA -0.028 4.615 4.640 0.006 0.000 0.263 160 D C -1.791 174.585 176.300 0.126 0.000 1.255 160 D CA -1.631 52.418 54.000 0.081 0.000 0.914 160 D CB 1.125 41.997 40.800 0.120 0.000 1.116 160 D HN 0.022 nan 8.370 nan 0.000 0.502 161 P HA -0.012 nan 4.420 nan 0.000 0.237 161 P C -0.221 176.954 177.300 -0.208 0.000 1.178 161 P CA 0.595 63.658 63.100 -0.062 0.000 0.766 161 P CB 0.210 31.724 31.700 -0.309 0.000 0.876 162 N N -0.640 117.989 118.700 -0.118 0.000 2.204 162 N HA 0.253 4.997 4.740 0.006 0.000 0.219 162 N C 0.339 175.832 175.510 -0.028 0.000 1.151 162 N CA -0.323 52.611 53.050 -0.193 0.000 0.867 162 N CB 0.279 38.692 38.487 -0.124 0.000 1.043 162 N HN 0.024 nan 8.380 nan 0.000 0.516 163 A N 0.450 123.363 122.820 0.154 0.000 2.448 163 A HA 0.239 4.563 4.320 0.006 0.000 0.239 163 A C 0.408 178.202 177.584 0.351 0.000 1.080 163 A CA 0.319 52.549 52.037 0.322 0.000 0.779 163 A CB 0.176 19.406 19.000 0.383 0.000 1.026 163 A HN 0.141 nan 8.150 nan 0.000 0.499 164 T N 2.069 116.829 114.554 0.345 0.000 2.743 164 T HA 0.501 4.855 4.350 0.006 0.000 0.293 164 T C -0.193 174.712 174.700 0.342 0.000 0.945 164 T CA 0.336 62.620 62.100 0.308 0.000 1.030 164 T CB -0.138 68.865 68.868 0.225 0.000 0.912 164 T HN 0.382 nan 8.240 nan 0.000 0.483 165 I N 4.802 125.560 120.570 0.313 0.000 2.382 165 I HA 0.434 4.607 4.170 0.006 0.000 0.285 165 I C -0.514 175.642 176.117 0.065 0.000 1.007 165 I CA -0.700 60.736 61.300 0.227 0.000 1.142 165 I CB 1.348 39.460 38.000 0.187 0.000 1.289 165 I HN 0.459 nan 8.210 nan 0.000 0.453 166 I N 6.994 127.461 120.570 -0.173 0.000 2.339 166 I HA 0.425 4.598 4.170 0.006 0.000 0.290 166 I C -0.316 175.519 176.117 -0.469 0.000 0.994 166 I CA -0.187 60.836 61.300 -0.463 0.000 1.191 166 I CB 1.291 38.673 38.000 -1.029 0.000 1.343 166 I HN 0.437 nan 8.210 nan 0.000 0.458 167 M N 7.748 127.068 119.600 -0.467 0.000 2.190 167 M HA 0.527 5.010 4.480 0.006 0.000 0.312 167 M C -1.289 174.697 176.300 -0.523 0.000 0.990 167 M CA -0.425 54.375 55.300 -0.834 0.000 0.927 167 M CB 1.838 33.650 32.600 -1.314 0.000 1.571 167 M HN 0.342 nan 8.290 nan 0.000 0.427 168 L N 2.783 123.790 121.223 -0.359 0.000 2.345 168 L HA 0.884 5.228 4.340 0.006 0.000 0.274 168 L C 0.076 177.058 176.870 0.187 0.000 0.999 168 L CA -0.637 54.179 54.840 -0.040 0.000 0.849 168 L CB 1.364 43.380 42.059 -0.072 0.000 1.220 168 L HN 0.799 nan 8.230 nan 0.000 0.422 169 G N 0.813 109.782 108.800 0.282 0.000 2.519 169 G HA2 0.741 4.704 3.960 0.006 0.000 0.307 169 G HA3 0.741 4.704 3.960 0.006 0.000 0.307 169 G C -0.784 174.251 174.900 0.226 0.000 1.266 169 G CA -0.515 44.802 45.100 0.361 0.000 0.970 169 G HN 0.406 nan 8.290 nan 0.000 0.481 170 T N -1.228 113.419 114.554 0.154 0.000 2.824 170 T HA 0.701 5.054 4.350 0.006 0.000 0.282 170 T C 1.057 175.828 174.700 0.118 0.000 0.993 170 T CA 0.491 62.669 62.100 0.130 0.000 0.967 170 T CB 1.400 70.316 68.868 0.080 0.000 0.960 170 T HN 2.290 nan 8.240 nan 0.000 0.441 171 G N 3.231 112.118 108.800 0.145 0.000 2.651 171 G HA2 -0.410 3.553 3.960 0.006 0.000 0.315 171 G HA3 -0.410 3.553 3.960 0.006 0.000 0.315 171 G C 1.259 176.264 174.900 0.174 0.000 1.258 171 G CA 1.660 46.845 45.100 0.142 0.000 1.002 171 G HN 1.961 nan 8.290 nan 0.000 0.551 172 T N -0.821 113.843 114.554 0.184 0.000 2.977 172 T HA 0.208 4.562 4.350 0.006 0.000 0.271 172 T C 2.394 177.221 174.700 0.211 0.000 1.105 172 T CA 1.640 63.877 62.100 0.229 0.000 1.116 172 T CB -0.548 68.486 68.868 0.275 0.000 0.878 172 T HN 1.790 nan 8.240 nan 0.000 0.509 173 G N 1.013 109.906 108.800 0.155 0.000 2.586 173 G HA2 -0.043 3.921 3.960 0.006 0.000 0.215 173 G HA3 -0.043 3.921 3.960 0.006 0.000 0.215 173 G C 1.249 176.124 174.900 -0.040 0.000 1.128 173 G CA 0.391 45.526 45.100 0.058 0.000 0.774 173 G HN 0.516 nan 8.290 nan 0.000 0.543 174 I N 1.579 122.222 120.570 0.122 0.000 2.454 174 I HA -0.020 4.154 4.170 0.006 0.000 0.254 174 I C 2.819 178.932 176.117 -0.006 0.000 1.156 174 I CA 0.533 61.955 61.300 0.203 0.000 1.433 174 I CB -0.477 37.792 38.000 0.449 0.000 1.082 174 I HN 0.198 nan 8.210 nan 0.000 0.432 175 A N 2.116 124.921 122.820 -0.026 0.000 1.870 175 A HA -0.221 4.102 4.320 0.006 0.000 0.219 175 A C 0.136 177.565 177.584 -0.257 0.000 1.224 175 A CA 2.698 54.689 52.037 -0.077 0.000 0.650 175 A CB -2.536 16.449 19.000 -0.025 0.000 0.836 175 A HN 0.438 nan 8.150 nan 0.000 0.454 176 P HA -0.118 nan 4.420 nan 0.000 0.220 176 P C 0.994 177.854 177.300 -0.734 0.000 1.148 176 P CA 1.060 63.796 63.100 -0.608 0.000 0.803 176 P CB -0.257 30.991 31.700 -0.754 0.000 0.782 177 F N 0.414 120.117 119.950 -0.412 0.000 2.293 177 F HA 0.112 4.641 4.527 0.005 0.000 0.297 177 F C 2.820 178.575 175.800 -0.075 0.000 1.089 177 F CA 0.167 57.928 58.000 -0.399 0.000 1.377 177 F CB -1.528 37.310 39.000 -0.270 0.000 1.051 177 F HN -0.138 nan 8.300 nan 0.000 0.511 178 R N 0.064 120.661 120.500 0.161 0.000 2.081 178 R HA -0.159 4.184 4.340 0.006 0.000 0.235 178 R C 2.534 178.942 176.300 0.180 0.000 1.131 178 R CA 1.548 57.778 56.100 0.217 0.000 0.960 178 R CB -0.494 29.739 30.300 -0.112 0.000 0.856 178 R HN 0.207 nan 8.270 nan 0.000 0.436 179 S N -0.292 115.442 115.700 0.057 0.000 2.353 179 S HA -0.140 4.334 4.470 0.006 0.000 0.222 179 S C 1.701 176.477 174.600 0.292 0.000 1.035 179 S CA 1.309 59.587 58.200 0.131 0.000 1.025 179 S CB -0.327 62.943 63.200 0.117 0.000 0.902 179 S HN 0.359 nan 8.310 nan 0.000 0.440 180 F N 1.760 121.711 119.950 0.002 0.000 2.095 180 F HA -0.018 4.513 4.527 0.007 0.000 0.298 180 F C 2.197 177.931 175.800 -0.109 0.000 1.104 180 F CA 0.678 58.621 58.000 -0.095 0.000 1.232 180 F CB -1.316 37.599 39.000 -0.141 0.000 0.987 180 F HN 0.208 nan 8.300 nan 0.000 0.475 181 L N -2.396 118.939 121.223 0.186 0.000 2.083 181 L HA -0.228 4.116 4.340 0.006 0.000 0.209 181 L C 2.362 179.202 176.870 -0.049 0.000 1.083 181 L CA 1.128 55.977 54.840 0.016 0.000 0.752 181 L CB -0.795 41.288 42.059 0.041 0.000 0.899 181 L HN 0.138 nan 8.230 nan 0.000 0.433 182 W N 0.784 122.040 121.300 -0.073 0.000 2.355 182 W HA -0.199 4.464 4.660 0.006 0.000 0.309 182 W C 2.806 179.357 176.519 0.055 0.000 1.206 182 W CA 1.555 58.900 57.345 -0.000 0.000 1.284 182 W CB -0.227 29.285 29.460 0.087 0.000 1.145 182 W HN 0.039 nan 8.180 nan 0.000 0.502 183 K N -0.296 120.247 120.400 0.237 0.000 2.026 183 K HA -0.209 4.115 4.320 0.006 0.000 0.208 183 K C 1.965 178.609 176.600 0.074 0.000 1.048 183 K CA 1.828 58.208 56.287 0.155 0.000 0.929 183 K CB -0.410 32.058 32.500 -0.053 0.000 0.713 183 K HN 0.097 nan 8.250 nan 0.000 0.439 184 M N -0.748 118.753 119.600 -0.165 0.000 2.099 184 M HA -0.097 4.386 4.480 0.006 0.000 0.262 184 M C 1.169 177.139 176.300 -0.550 0.000 1.067 184 M CA 1.634 56.650 55.300 -0.473 0.000 1.124 184 M CB 0.067 31.946 32.600 -1.201 0.000 1.353 184 M HN 0.089 nan 8.290 nan 0.000 0.410 185 F N -3.134 116.740 119.950 -0.127 0.000 2.746 185 F HA 0.206 4.736 4.527 0.005 0.000 0.313 185 F C 1.095 176.878 175.800 -0.028 0.000 1.095 185 F CA -0.112 57.793 58.000 -0.159 0.000 1.224 185 F CB 0.349 39.100 39.000 -0.414 0.000 1.060 185 F HN -0.046 nan 8.300 nan 0.000 0.584 186 F N 0.479 120.393 119.950 -0.061 0.000 2.682 186 F HA 0.319 4.849 4.527 0.006 0.000 0.308 186 F C 0.421 176.167 175.800 -0.091 0.000 1.093 186 F CA -0.482 57.400 58.000 -0.198 0.000 1.244 186 F CB -0.215 38.400 39.000 -0.642 0.000 1.052 186 F HN -0.118 nan 8.300 nan 0.000 0.573 187 E N 0.138 120.444 120.200 0.177 0.000 2.336 187 E HA 0.392 4.746 4.350 0.006 0.000 0.267 187 E C -0.519 176.090 176.600 0.016 0.000 0.906 187 E CA -1.042 55.398 56.400 0.066 0.000 0.781 187 E CB 1.958 31.714 29.700 0.093 0.000 1.261 187 E HN -0.263 nan 8.360 nan 0.000 0.436 188 K N 2.169 122.487 120.400 -0.138 0.000 2.265 188 K HA 0.419 4.743 4.320 0.006 0.000 0.267 188 K C -0.783 175.642 176.600 -0.291 0.000 0.994 188 K CA -0.494 55.733 56.287 -0.101 0.000 0.860 188 K CB 1.070 33.535 32.500 -0.057 0.000 1.099 188 K HN 0.508 nan 8.250 nan 0.000 0.448 189 H N 1.359 120.479 119.070 0.084 0.000 2.572 189 H HA 0.178 4.738 4.556 0.006 0.000 0.359 189 H C 0.291 175.662 175.328 0.071 0.000 1.134 189 H CA -0.519 55.581 56.048 0.086 0.000 1.187 189 H CB 2.023 31.863 29.762 0.129 0.000 1.597 189 H HN 0.499 nan 8.280 nan 0.000 0.524 190 D N 0.598 121.099 120.400 0.168 0.000 2.178 190 D HA -0.109 4.535 4.640 0.006 0.000 0.201 190 D C 0.273 176.636 176.300 0.105 0.000 0.980 190 D CA 1.316 55.377 54.000 0.102 0.000 0.842 190 D CB 0.369 41.213 40.800 0.073 0.000 0.948 190 D HN 0.560 nan 8.370 nan 0.000 0.472 191 D N -1.527 118.960 120.400 0.145 0.000 2.469 191 D HA 0.014 4.658 4.640 0.006 0.000 0.215 191 D C -0.366 176.043 176.300 0.181 0.000 1.154 191 D CA -0.248 53.824 54.000 0.121 0.000 0.832 191 D CB 0.903 41.758 40.800 0.091 0.000 1.008 191 D HN 0.184 nan 8.370 nan 0.000 0.506 192 Y N 1.325 121.657 120.300 0.054 0.000 2.361 192 Y HA 0.384 4.938 4.550 0.006 0.000 0.328 192 Y C -1.426 174.512 175.900 0.063 0.000 1.044 192 Y CA -1.026 57.089 58.100 0.026 0.000 1.085 192 Y CB 1.597 40.025 38.460 -0.054 0.000 1.194 192 Y HN -0.386 nan 8.280 nan 0.000 0.438 193 K N 6.820 126.956 120.400 -0.441 0.000 2.640 193 K HA 0.324 4.647 4.320 0.006 0.000 0.245 193 K C -1.970 174.287 176.600 -0.572 0.000 0.962 193 K CA -0.622 55.450 56.287 -0.360 0.000 0.896 193 K CB 0.271 32.679 32.500 -0.155 0.000 1.147 193 K HN 0.507 nan 8.250 nan 0.000 0.445 194 F N 3.908 123.439 119.950 -0.699 0.000 2.495 194 F HA 0.288 4.819 4.527 0.006 0.000 0.365 194 F C 0.669 176.319 175.800 -0.250 0.000 1.090 194 F CA 0.537 58.218 58.000 -0.531 0.000 1.235 194 F CB 0.558 39.304 39.000 -0.423 0.000 1.119 194 F HN 0.739 nan 8.300 nan 0.000 0.562 195 N N 3.042 121.164 118.700 -0.965 0.000 2.184 195 N HA 0.151 4.895 4.740 0.006 0.000 0.234 195 N C 0.488 175.536 175.510 -0.770 0.000 1.282 195 N CA 0.040 52.693 53.050 -0.662 0.000 0.877 195 N CB 0.543 38.814 38.487 -0.360 0.000 1.184 195 N HN 0.816 nan 8.380 nan 0.000 0.510 196 G N 0.676 108.606 108.800 -1.451 0.000 2.829 196 G HA2 0.440 4.404 3.960 0.006 0.000 0.173 196 G HA3 0.440 4.404 3.960 0.006 0.000 0.173 196 G C -0.745 174.043 174.900 -0.186 0.000 1.476 196 G CA -0.208 44.524 45.100 -0.614 0.000 1.072 196 G HN 0.102 nan 8.290 nan 0.000 0.577 197 L N -0.247 121.091 121.223 0.191 0.000 2.356 197 L HA 0.812 5.156 4.340 0.006 0.000 0.277 197 L C -0.106 177.061 176.870 0.494 0.000 0.996 197 L CA -0.628 54.400 54.840 0.314 0.000 0.822 197 L CB 1.585 43.741 42.059 0.162 0.000 1.256 197 L HN 0.670 nan 8.230 nan 0.000 0.413 198 A N 4.549 127.698 122.820 0.547 0.000 2.330 198 A HA 0.730 5.054 4.320 0.006 0.000 0.327 198 A C -1.879 175.932 177.584 0.379 0.000 1.155 198 A CA -0.452 51.855 52.037 0.450 0.000 0.803 198 A CB 0.915 20.180 19.000 0.440 0.000 1.208 198 A HN 0.772 nan 8.150 nan 0.000 0.477 199 W N 3.940 125.230 121.300 -0.017 0.000 2.587 199 W HA 0.541 5.206 4.660 0.008 0.000 0.324 199 W C -2.308 174.017 176.519 -0.325 0.000 1.008 199 W CA -1.371 55.822 57.345 -0.254 0.000 1.265 199 W CB 1.565 30.878 29.460 -0.245 0.000 1.328 199 W HN 0.573 nan 8.180 nan 0.000 0.432 200 L N 6.592 127.789 121.223 -0.044 0.000 2.307 200 L HA 0.644 4.988 4.340 0.006 0.000 0.284 200 L C -1.606 175.063 176.870 -0.336 0.000 1.023 200 L CA -0.214 54.501 54.840 -0.209 0.000 0.810 200 L CB 0.801 42.715 42.059 -0.242 0.000 1.231 200 L HN 0.169 nan 8.230 nan 0.000 0.423 201 F N 5.911 125.729 119.950 -0.220 0.000 2.449 201 F HA 0.560 5.091 4.527 0.007 0.000 0.342 201 F C -0.532 175.242 175.800 -0.045 0.000 1.127 201 F CA -0.533 57.383 58.000 -0.141 0.000 0.975 201 F CB 1.802 40.717 39.000 -0.142 0.000 1.146 201 F HN 0.324 nan 8.300 nan 0.000 0.444 202 L N 3.520 124.862 121.223 0.199 0.000 2.343 202 L HA 0.805 5.148 4.340 0.006 0.000 0.278 202 L C -0.272 176.810 176.870 0.354 0.000 0.996 202 L CA -0.181 54.842 54.840 0.304 0.000 0.831 202 L CB 1.497 43.798 42.059 0.404 0.000 1.232 202 L HN 0.608 nan 8.230 nan 0.000 0.413 203 G N 5.265 114.232 108.800 0.278 0.000 2.377 203 G HA2 0.574 4.537 3.960 0.006 0.000 0.316 203 G HA3 0.574 4.537 3.960 0.006 0.000 0.316 203 G C -0.977 174.044 174.900 0.202 0.000 1.115 203 G CA -0.146 45.097 45.100 0.239 0.000 0.952 203 G HN 0.820 nan 8.290 nan 0.000 0.441 204 V N 0.877 120.896 119.914 0.175 0.000 3.040 204 V HA 0.741 4.864 4.120 0.006 0.000 0.312 204 V C -1.987 174.160 176.094 0.089 0.000 1.115 204 V CA -2.265 60.109 62.300 0.124 0.000 0.998 204 V CB 2.535 34.416 31.823 0.097 0.000 1.042 204 V HN 0.374 nan 8.190 nan 0.000 0.433 205 P HA 0.042 nan 4.420 nan 0.000 0.215 205 P C 0.660 177.968 177.300 0.015 0.000 1.157 205 P CA 1.794 64.922 63.100 0.047 0.000 0.856 205 P CB 0.058 31.791 31.700 0.054 0.000 0.786 206 T N -4.946 109.613 114.554 0.008 0.000 2.916 206 T HA 0.425 4.778 4.350 0.006 0.000 0.292 206 T C 1.042 175.720 174.700 -0.036 0.000 1.064 206 T CA -0.462 61.630 62.100 -0.014 0.000 1.011 206 T CB 1.335 70.196 68.868 -0.013 0.000 1.152 206 T HN -0.261 nan 8.240 nan 0.000 0.510 207 S N 0.484 116.153 115.700 -0.052 0.000 2.442 207 S HA -0.057 4.417 4.470 0.006 0.000 0.236 207 S C 2.056 176.602 174.600 -0.089 0.000 1.007 207 S CA 1.373 59.522 58.200 -0.085 0.000 0.965 207 S CB -0.569 62.586 63.200 -0.075 0.000 0.773 207 S HN 0.897 nan 8.310 nan 0.000 0.504 208 S N -0.017 115.644 115.700 -0.065 0.000 2.528 208 S HA 0.153 4.627 4.470 0.006 0.000 0.219 208 S C 1.244 175.799 174.600 -0.074 0.000 0.985 208 S CA 0.138 58.295 58.200 -0.070 0.000 0.914 208 S CB 0.050 63.216 63.200 -0.056 0.000 0.776 208 S HN 0.251 nan 8.310 nan 0.000 0.526 209 S N 1.216 116.883 115.700 -0.056 0.000 2.597 209 S HA 0.394 4.868 4.470 0.006 0.000 0.224 209 S C 0.134 174.708 174.600 -0.042 0.000 0.955 209 S CA -0.404 57.772 58.200 -0.040 0.000 0.933 209 S CB -0.254 62.947 63.200 0.001 0.000 0.788 209 S HN 0.446 nan 8.310 nan 0.000 0.488 210 L N 2.942 124.112 121.223 -0.089 0.000 2.407 210 L HA 0.270 4.613 4.340 0.006 0.000 0.282 210 L C -0.402 176.427 176.870 -0.069 0.000 1.110 210 L CA -0.152 54.625 54.840 -0.105 0.000 0.863 210 L CB 0.255 42.136 42.059 -0.297 0.000 1.207 210 L HN 0.155 nan 8.230 nan 0.000 0.454 211 L N 5.112 126.344 121.223 0.015 0.000 2.331 211 L HA 0.166 4.510 4.340 0.006 0.000 0.278 211 L C 0.102 177.003 176.870 0.053 0.000 1.106 211 L CA -0.570 54.189 54.840 -0.135 0.000 0.824 211 L CB 0.006 41.982 42.059 -0.140 0.000 1.142 211 L HN 0.548 nan 8.230 nan 0.000 0.443 212 Y N 0.673 120.939 120.300 -0.056 0.000 4.324 212 Y HA -0.346 4.207 4.550 0.006 0.000 0.224 212 Y C 1.815 177.497 175.900 -0.363 0.000 1.113 212 Y CA 1.113 59.040 58.100 -0.289 0.000 1.887 212 Y CB -1.756 36.392 38.460 -0.521 0.000 1.602 212 Y HN 0.665 nan 8.280 nan 0.000 0.654 213 K N 1.145 121.602 120.400 0.095 0.000 2.103 213 K HA -0.297 4.027 4.320 0.006 0.000 0.207 213 K C 1.918 178.632 176.600 0.190 0.000 1.048 213 K CA 2.026 58.485 56.287 0.288 0.000 0.930 213 K CB -0.103 32.464 32.500 0.111 0.000 0.716 213 K HN 0.610 nan 8.250 nan 0.000 0.444 214 E N 0.665 120.905 120.200 0.067 0.000 2.118 214 E HA -0.202 4.152 4.350 0.006 0.000 0.195 214 E C 1.613 178.264 176.600 0.085 0.000 0.992 214 E CA 1.592 58.035 56.400 0.071 0.000 0.804 214 E CB 0.118 29.837 29.700 0.032 0.000 0.741 214 E HN 0.419 nan 8.360 nan 0.000 0.458 215 E N -0.690 119.513 120.200 0.005 0.000 2.072 215 E HA -0.153 4.201 4.350 0.006 0.000 0.191 215 E C 1.813 178.454 176.600 0.068 0.000 0.985 215 E CA 1.020 57.446 56.400 0.043 0.000 0.801 215 E CB -0.146 29.501 29.700 -0.087 0.000 0.750 215 E HN 0.339 nan 8.360 nan 0.000 0.452 216 F N 1.621 121.700 119.950 0.215 0.000 2.186 216 F HA -0.095 4.435 4.527 0.006 0.000 0.299 216 F C 2.309 178.244 175.800 0.225 0.000 1.090 216 F CA 0.756 58.890 58.000 0.225 0.000 1.307 216 F CB -0.490 38.721 39.000 0.351 0.000 1.019 216 F HN -0.075 nan 8.300 nan 0.000 0.489 217 E N 0.722 121.134 120.200 0.354 0.000 2.153 217 E HA -0.159 4.194 4.350 0.006 0.000 0.194 217 E C 2.031 178.730 176.600 0.164 0.000 0.988 217 E CA 0.880 57.419 56.400 0.231 0.000 0.811 217 E CB -0.303 29.508 29.700 0.184 0.000 0.746 217 E HN 0.466 nan 8.360 nan 0.000 0.466 218 K N 0.005 120.507 120.400 0.170 0.000 2.155 218 K HA 0.049 4.373 4.320 0.006 0.000 0.203 218 K C 2.239 178.916 176.600 0.129 0.000 1.052 218 K CA 0.772 57.154 56.287 0.158 0.000 0.948 218 K CB -0.058 32.571 32.500 0.214 0.000 0.728 218 K HN 0.107 nan 8.250 nan 0.000 0.448 219 M N 0.706 120.326 119.600 0.033 0.000 2.175 219 M HA -0.137 4.347 4.480 0.006 0.000 0.264 219 M C 2.167 178.361 176.300 -0.176 0.000 1.063 219 M CA 1.247 56.393 55.300 -0.256 0.000 1.119 219 M CB -0.164 32.038 32.600 -0.664 0.000 1.377 219 M HN -0.105 nan 8.290 nan 0.000 0.415 220 K N 1.178 121.640 120.400 0.102 0.000 2.026 220 K HA -0.189 4.135 4.320 0.006 0.000 0.208 220 K C 1.665 178.266 176.600 0.002 0.000 1.048 220 K CA 1.812 58.175 56.287 0.126 0.000 0.929 220 K CB -0.342 32.216 32.500 0.096 0.000 0.713 220 K HN 0.378 nan 8.250 nan 0.000 0.439 221 E N 0.222 120.431 120.200 0.016 0.000 2.058 221 E HA -0.207 4.147 4.350 0.006 0.000 0.194 221 E C 1.881 178.475 176.600 -0.010 0.000 0.997 221 E CA 1.356 57.759 56.400 0.005 0.000 0.801 221 E CB -0.011 29.704 29.700 0.024 0.000 0.746 221 E HN 0.214 nan 8.360 nan 0.000 0.450 222 K N -0.609 119.782 120.400 -0.015 0.000 2.057 222 K HA -0.070 4.253 4.320 0.006 0.000 0.207 222 K C 0.472 177.053 176.600 -0.032 0.000 1.049 222 K CA 1.220 57.501 56.287 -0.010 0.000 0.931 222 K CB 0.101 32.614 32.500 0.021 0.000 0.714 222 K HN 0.111 nan 8.250 nan 0.000 0.440 223 A N 1.148 123.897 122.820 -0.118 0.000 3.214 223 A HA 0.244 4.568 4.320 0.006 0.000 0.304 223 A C -2.105 175.434 177.584 -0.075 0.000 0.969 223 A CA -0.998 50.983 52.037 -0.092 0.000 0.986 223 A CB 0.500 19.354 19.000 -0.244 0.000 1.073 223 A HN 0.020 nan 8.150 nan 0.000 0.487 224 P HA -0.157 nan 4.420 nan 0.000 0.219 224 P C 0.267 177.532 177.300 -0.059 0.000 1.146 224 P CA 1.308 64.374 63.100 -0.057 0.000 0.808 224 P CB 0.283 31.954 31.700 -0.049 0.000 0.779 225 D N -1.207 119.177 120.400 -0.027 0.000 2.350 225 D HA 0.031 4.675 4.640 0.006 0.000 0.213 225 D C 0.806 177.114 176.300 0.012 0.000 1.031 225 D CA 0.404 54.388 54.000 -0.027 0.000 0.861 225 D CB -0.183 40.603 40.800 -0.022 0.000 0.926 225 D HN 0.278 nan 8.370 nan 0.000 0.520 226 N N -0.674 118.074 118.700 0.079 0.000 2.197 226 N HA 0.082 4.826 4.740 0.006 0.000 0.201 226 N C -0.635 175.089 175.510 0.356 0.000 1.148 226 N CA -0.153 53.036 53.050 0.231 0.000 0.883 226 N CB 0.905 39.620 38.487 0.380 0.000 1.012 226 N HN -0.052 nan 8.380 nan 0.000 0.507 227 F N 1.176 121.069 119.950 -0.095 0.000 2.561 227 F HA 0.530 5.061 4.527 0.006 0.000 0.313 227 F C -1.115 174.519 175.800 -0.276 0.000 1.126 227 F CA -1.153 56.740 58.000 -0.179 0.000 0.918 227 F CB 1.254 39.957 39.000 -0.495 0.000 1.199 227 F HN -0.310 nan 8.300 nan 0.000 0.444 228 R N 4.937 124.969 120.500 -0.779 0.000 2.599 228 R HA 0.761 5.105 4.340 0.006 0.000 0.295 228 R C -1.983 173.573 176.300 -1.241 0.000 0.963 228 R CA -1.229 54.256 56.100 -1.024 0.000 0.883 228 R CB 2.503 32.008 30.300 -1.326 0.000 1.171 228 R HN 0.607 nan 8.270 nan 0.000 0.450 229 L N 1.983 122.579 121.223 -1.046 0.000 2.409 229 L HA 0.511 4.854 4.340 0.006 0.000 0.272 229 L C -1.647 174.774 176.870 -0.748 0.000 0.980 229 L CA -0.170 54.093 54.840 -0.960 0.000 0.826 229 L CB 2.092 43.587 42.059 -0.940 0.000 1.268 229 L HN 0.573 nan 8.230 nan 0.000 0.407 230 D N 4.691 124.636 120.400 -0.758 0.000 2.896 230 D HA 0.384 5.027 4.640 0.006 0.000 0.241 230 D C -1.325 174.730 176.300 -0.407 0.000 1.188 230 D CA 0.024 53.717 54.000 -0.512 0.000 0.879 230 D CB 1.898 42.497 40.800 -0.335 0.000 1.553 230 D HN 0.205 nan 8.370 nan 0.000 0.515 231 F N 1.008 120.995 119.950 0.061 0.000 2.458 231 F HA 0.601 5.131 4.527 0.005 0.000 0.330 231 F C 0.492 176.376 175.800 0.140 0.000 1.082 231 F CA -0.947 57.118 58.000 0.108 0.000 0.995 231 F CB 1.827 40.878 39.000 0.086 0.000 1.170 231 F HN 0.276 nan 8.300 nan 0.000 0.478 232 A N 2.236 125.283 122.820 0.377 0.000 2.363 232 A HA 0.657 4.980 4.320 0.006 0.000 0.296 232 A C -1.423 176.262 177.584 0.168 0.000 1.237 232 A CA -0.544 51.639 52.037 0.243 0.000 0.773 232 A CB 0.494 19.634 19.000 0.232 0.000 1.153 232 A HN 0.496 nan 8.150 nan 0.000 0.473 233 V N 4.014 123.990 119.914 0.103 0.000 2.247 233 V HA 0.105 4.229 4.120 0.006 0.000 0.262 233 V C 1.655 177.736 176.094 -0.021 0.000 1.096 233 V CA 0.457 62.781 62.300 0.040 0.000 0.895 233 V CB -0.298 31.536 31.823 0.019 0.000 1.141 233 V HN 1.138 nan 8.190 nan 0.000 0.478 234 S N 4.674 120.335 115.700 -0.064 0.000 2.401 234 S HA -0.324 4.150 4.470 0.006 0.000 0.236 234 S C 1.584 176.076 174.600 -0.180 0.000 1.058 234 S CA 1.649 59.710 58.200 -0.231 0.000 1.151 234 S CB -0.442 62.560 63.200 -0.330 0.000 1.049 234 S HN 0.715 nan 8.310 nan 0.000 0.432 235 R N 1.942 122.386 120.500 -0.093 0.000 2.340 235 R HA 0.163 4.506 4.340 0.006 0.000 0.215 235 R C 0.839 177.112 176.300 -0.044 0.000 1.017 235 R CA 0.897 56.961 56.100 -0.061 0.000 1.111 235 R CB -0.213 30.073 30.300 -0.025 0.000 1.049 235 R HN 0.745 nan 8.270 nan 0.000 0.490 236 E N -0.930 119.243 120.200 -0.046 0.000 2.679 236 E HA 0.072 4.425 4.350 0.006 0.000 0.221 236 E C -0.370 176.216 176.600 -0.023 0.000 0.928 236 E CA -0.061 56.322 56.400 -0.028 0.000 1.296 236 E CB 0.847 30.535 29.700 -0.020 0.000 1.235 236 E HN 0.158 nan 8.360 nan 0.000 0.622 237 Q N 1.271 121.051 119.800 -0.033 0.000 2.375 237 Q HA 0.462 4.805 4.340 0.006 0.000 0.271 237 Q C -0.787 175.190 176.000 -0.039 0.000 1.074 237 Q CA -0.629 55.163 55.803 -0.019 0.000 0.808 237 Q CB 2.504 31.248 28.738 0.009 0.000 1.327 237 Q HN 0.057 nan 8.270 nan 0.000 0.441 238 T N -1.436 113.105 114.554 -0.022 0.000 2.906 238 T HA 0.515 4.869 4.350 0.006 0.000 0.295 238 T C -0.277 174.418 174.700 -0.008 0.000 1.061 238 T CA -1.045 61.040 62.100 -0.025 0.000 1.000 238 T CB 1.235 70.090 68.868 -0.022 0.000 1.103 238 T HN 0.645 nan 8.240 nan 0.000 0.486 239 N N 0.873 119.569 118.700 -0.007 0.000 2.413 239 N HA 0.212 4.955 4.740 0.006 0.000 0.266 239 N C 0.742 176.250 175.510 -0.004 0.000 1.238 239 N CA -0.549 52.500 53.050 -0.002 0.000 0.972 239 N CB 0.254 38.743 38.487 0.002 0.000 1.210 239 N HN 0.690 nan 8.380 nan 0.000 0.547 240 E N 0.197 120.393 120.200 -0.006 0.000 2.086 240 E HA -0.306 4.048 4.350 0.006 0.000 0.200 240 E C 1.510 178.107 176.600 -0.005 0.000 1.012 240 E CA 2.245 58.641 56.400 -0.006 0.000 0.812 240 E CB -0.389 29.306 29.700 -0.009 0.000 0.743 240 E HN 0.852 nan 8.360 nan 0.000 0.453 241 K N -0.052 120.346 120.400 -0.004 0.000 2.281 241 K HA -0.142 4.181 4.320 0.006 0.000 0.203 241 K C 1.142 177.741 176.600 -0.001 0.000 1.046 241 K CA 1.533 57.819 56.287 -0.002 0.000 0.938 241 K CB -0.178 32.322 32.500 -0.000 0.000 0.737 241 K HN 0.277 nan 8.250 nan 0.000 0.458 242 G N 0.330 109.129 108.800 -0.002 0.000 2.159 242 G HA2 -0.245 3.719 3.960 0.006 0.000 0.227 242 G HA3 -0.245 3.719 3.960 0.006 0.000 0.227 242 G C -0.621 174.275 174.900 -0.006 0.000 0.986 242 G CA 0.165 45.262 45.100 -0.004 0.000 0.651 242 G HN 0.486 nan 8.290 nan 0.000 0.523 243 E N 0.798 120.997 120.200 -0.002 0.000 2.398 243 E HA 0.328 4.681 4.350 0.006 0.000 0.263 243 E C 0.642 177.222 176.600 -0.034 0.000 1.046 243 E CA -0.173 56.227 56.400 0.002 0.000 0.908 243 E CB 0.593 30.308 29.700 0.026 0.000 0.963 243 E HN 0.207 nan 8.360 nan 0.000 0.431 244 K N 1.849 122.206 120.400 -0.071 0.000 2.436 244 K HA -0.032 4.292 4.320 0.006 0.000 0.275 244 K C 0.122 176.565 176.600 -0.262 0.000 0.999 244 K CA 0.042 56.193 56.287 -0.227 0.000 0.980 244 K CB 0.363 32.603 32.500 -0.432 0.000 0.919 244 K HN 0.306 nan 8.250 nan 0.000 0.484 245 M N 5.131 124.584 119.600 -0.244 0.000 3.436 245 M HA 0.100 4.583 4.480 0.006 0.000 0.240 245 M C -1.365 174.862 176.300 -0.122 0.000 1.469 245 M CA 0.091 55.322 55.300 -0.116 0.000 1.622 245 M CB -0.666 31.921 32.600 -0.022 0.000 1.098 245 M HN 0.297 nan 8.290 nan 0.000 0.568 246 Y N 0.804 121.137 120.300 0.055 0.000 2.260 246 Y HA 0.136 4.690 4.550 0.007 0.000 0.339 246 Y C 1.636 177.573 175.900 0.062 0.000 1.317 246 Y CA -0.169 57.964 58.100 0.054 0.000 1.514 246 Y CB 0.297 38.775 38.460 0.031 0.000 1.382 246 Y HN 0.462 nan 8.280 nan 0.000 0.581 247 I N 0.795 121.519 120.570 0.256 0.000 2.127 247 I HA -0.334 3.840 4.170 0.006 0.000 0.241 247 I C 2.370 178.510 176.117 0.039 0.000 1.075 247 I CA 1.635 63.017 61.300 0.137 0.000 1.334 247 I CB -0.254 37.809 38.000 0.104 0.000 1.040 247 I HN 0.788 nan 8.210 nan 0.000 0.405 248 Q N 0.040 119.863 119.800 0.039 0.000 2.124 248 Q HA -0.196 4.147 4.340 0.006 0.000 0.202 248 Q C 1.808 177.821 176.000 0.022 0.000 0.977 248 Q CA 2.350 58.143 55.803 -0.017 0.000 0.850 248 Q CB -1.496 27.231 28.738 -0.019 0.000 0.901 248 Q HN 0.410 nan 8.270 nan 0.000 0.429 249 T N 1.252 115.864 114.554 0.096 0.000 2.833 249 T HA -0.136 4.218 4.350 0.006 0.000 0.269 249 T C 1.801 176.554 174.700 0.088 0.000 1.054 249 T CA 1.721 63.876 62.100 0.092 0.000 1.135 249 T CB -0.154 68.785 68.868 0.119 0.000 0.869 249 T HN 0.383 nan 8.240 nan 0.000 0.466 250 R N 0.890 121.467 120.500 0.128 0.000 2.100 250 R HA 0.255 4.599 4.340 0.006 0.000 0.220 250 R C 2.256 178.729 176.300 0.290 0.000 1.091 250 R CA 1.067 57.301 56.100 0.223 0.000 0.986 250 R CB -0.489 30.005 30.300 0.324 0.000 0.888 250 R HN 0.316 nan 8.270 nan 0.000 0.444 251 M N 0.073 119.708 119.600 0.058 0.000 2.117 251 M HA -0.037 4.446 4.480 0.006 0.000 0.262 251 M C 2.252 178.617 176.300 0.109 0.000 1.065 251 M CA 1.783 57.038 55.300 -0.076 0.000 1.114 251 M CB -0.319 32.048 32.600 -0.389 0.000 1.361 251 M HN 0.348 nan 8.290 nan 0.000 0.408 252 A N 0.058 122.896 122.820 0.031 0.000 1.958 252 A HA -0.297 4.027 4.320 0.006 0.000 0.221 252 A C 1.986 179.575 177.584 0.008 0.000 1.178 252 A CA 2.168 54.211 52.037 0.010 0.000 0.642 252 A CB -0.998 17.997 19.000 -0.008 0.000 0.816 252 A HN 0.650 nan 8.150 nan 0.000 0.453 253 Q N -2.183 117.601 119.800 -0.027 0.000 2.439 253 Q HA -0.144 4.199 4.340 0.006 0.000 0.211 253 Q C 0.275 176.077 176.000 -0.331 0.000 0.978 253 Q CA 1.403 57.086 55.803 -0.201 0.000 0.897 253 Q CB -0.115 28.454 28.738 -0.281 0.000 0.956 253 Q HN 0.815 nan 8.270 nan 0.000 0.483 254 Y N -2.177 118.230 120.300 0.179 0.000 2.707 254 Y HA 0.439 4.992 4.550 0.005 0.000 0.249 254 Y C 1.459 177.482 175.900 0.204 0.000 1.166 254 Y CA -0.097 58.154 58.100 0.252 0.000 1.184 254 Y CB 0.079 38.813 38.460 0.456 0.000 1.240 254 Y HN 0.149 nan 8.280 nan 0.000 0.547 255 A N 0.350 123.312 122.820 0.237 0.000 1.881 255 A HA -0.237 4.086 4.320 0.006 0.000 0.219 255 A C 2.239 179.969 177.584 0.244 0.000 1.215 255 A CA 2.768 54.913 52.037 0.181 0.000 0.648 255 A CB -1.114 17.925 19.000 0.065 0.000 0.832 255 A HN 0.223 nan 8.150 nan 0.000 0.455 256 V N -0.248 119.790 119.914 0.207 0.000 2.278 256 V HA -0.352 3.771 4.120 0.006 0.000 0.251 256 V C 2.537 178.804 176.094 0.288 0.000 1.062 256 V CA 2.689 65.127 62.300 0.231 0.000 1.038 256 V CB -0.827 31.096 31.823 0.166 0.000 0.646 256 V HN 0.762 nan 8.190 nan 0.000 0.447 257 E N -0.274 120.116 120.200 0.317 0.000 2.051 257 E HA -0.189 4.164 4.350 0.006 0.000 0.192 257 E C 2.157 178.970 176.600 0.354 0.000 0.991 257 E CA 1.327 57.939 56.400 0.353 0.000 0.799 257 E CB -0.137 29.852 29.700 0.482 0.000 0.748 257 E HN 0.579 nan 8.360 nan 0.000 0.449 258 L N 0.104 121.541 121.223 0.356 0.000 2.093 258 L HA -0.122 4.222 4.340 0.006 0.000 0.208 258 L C 2.436 179.486 176.870 0.299 0.000 1.085 258 L CA 0.802 55.827 54.840 0.309 0.000 0.755 258 L CB -0.527 41.672 42.059 0.233 0.000 0.904 258 L HN 0.424 nan 8.230 nan 0.000 0.435 259 W N 1.490 122.878 121.300 0.146 0.000 2.409 259 W HA -0.185 4.479 4.660 0.006 0.000 0.299 259 W C 2.199 178.809 176.519 0.151 0.000 1.203 259 W CA 1.599 59.009 57.345 0.109 0.000 1.298 259 W CB 0.141 29.630 29.460 0.047 0.000 1.127 259 W HN 0.183 nan 8.180 nan 0.000 0.528 260 E N 0.530 120.795 120.200 0.108 0.000 2.110 260 E HA -0.233 4.120 4.350 0.006 0.000 0.193 260 E C 2.357 178.964 176.600 0.011 0.000 0.988 260 E CA 1.992 58.412 56.400 0.034 0.000 0.804 260 E CB -0.697 29.081 29.700 0.129 0.000 0.745 260 E HN 0.227 nan 8.360 nan 0.000 0.458 261 M N -0.570 119.096 119.600 0.110 0.000 2.132 261 M HA -0.102 4.382 4.480 0.006 0.000 0.263 261 M C 2.003 178.379 176.300 0.128 0.000 1.065 261 M CA 1.031 56.427 55.300 0.160 0.000 1.122 261 M CB -0.110 32.651 32.600 0.268 0.000 1.365 261 M HN 0.168 nan 8.290 nan 0.000 0.411 262 L N -0.070 121.202 121.223 0.082 0.000 2.261 262 L HA -0.231 4.113 4.340 0.006 0.000 0.216 262 L C 1.992 178.812 176.870 -0.083 0.000 1.114 262 L CA 1.168 56.005 54.840 -0.005 0.000 0.777 262 L CB -0.392 41.544 42.059 -0.206 0.000 0.910 262 L HN 0.299 nan 8.230 nan 0.000 0.440 263 K N -0.043 120.267 120.400 -0.150 0.000 2.432 263 K HA -0.003 4.321 4.320 0.006 0.000 0.196 263 K C 0.157 176.742 176.600 -0.026 0.000 1.038 263 K CA 0.425 56.650 56.287 -0.105 0.000 0.986 263 K CB 0.175 32.574 32.500 -0.169 0.000 0.782 263 K HN 0.316 nan 8.250 nan 0.000 0.485 264 K N 0.846 121.242 120.400 -0.007 0.000 2.156 264 K HA 0.051 4.374 4.320 0.006 0.000 0.271 264 K C -0.025 176.564 176.600 -0.019 0.000 0.995 264 K CA -0.289 56.001 56.287 0.005 0.000 0.890 264 K CB 1.595 34.111 32.500 0.028 0.000 1.073 264 K HN -0.159 nan 8.250 nan 0.000 0.454 265 D N 1.847 122.235 120.400 -0.020 0.000 2.182 265 D HA -0.188 4.456 4.640 0.006 0.000 0.201 265 D C 0.980 177.219 176.300 -0.103 0.000 0.986 265 D CA 1.388 55.359 54.000 -0.050 0.000 0.847 265 D CB 0.161 40.957 40.800 -0.006 0.000 0.942 265 D HN 0.603 nan 8.370 nan 0.000 0.467 266 N N -0.678 118.006 118.700 -0.026 0.000 2.322 266 N HA -0.012 4.732 4.740 0.006 0.000 0.216 266 N C -0.804 174.731 175.510 0.042 0.000 1.144 266 N CA 0.032 53.111 53.050 0.049 0.000 0.830 266 N CB 0.016 38.587 38.487 0.140 0.000 1.034 266 N HN -0.113 nan 8.380 nan 0.000 0.484 267 T N 1.095 115.570 114.554 -0.131 0.000 2.795 267 T HA 0.349 4.703 4.350 0.006 0.000 0.282 267 T C -1.191 173.404 174.700 -0.175 0.000 0.980 267 T CA -0.175 61.933 62.100 0.014 0.000 1.012 267 T CB 0.540 69.483 68.868 0.125 0.000 0.936 267 T HN 0.062 nan 8.240 nan 0.000 0.457 268 Y N 1.792 122.200 120.300 0.180 0.000 2.361 268 Y HA 0.557 5.110 4.550 0.006 0.000 0.337 268 Y C -0.512 175.444 175.900 0.093 0.000 0.965 268 Y CA -1.318 56.888 58.100 0.176 0.000 1.091 268 Y CB 1.128 39.731 38.460 0.238 0.000 1.182 268 Y HN 0.551 nan 8.280 nan 0.000 0.450 269 F N 3.016 122.977 119.950 0.019 0.000 2.420 269 F HA 0.500 5.030 4.527 0.006 0.000 0.342 269 F C -0.849 174.746 175.800 -0.342 0.000 1.113 269 F CA -0.932 56.982 58.000 -0.143 0.000 1.059 269 F CB 0.768 39.562 39.000 -0.343 0.000 1.128 269 F HN 0.340 nan 8.300 nan 0.000 0.475 270 Y N 3.838 124.063 120.300 -0.125 0.000 2.425 270 Y HA 0.575 5.128 4.550 0.005 0.000 0.344 270 Y C -0.279 175.585 175.900 -0.059 0.000 0.969 270 Y CA -0.953 57.125 58.100 -0.037 0.000 1.052 270 Y CB 2.191 40.733 38.460 0.138 0.000 1.215 270 Y HN 0.464 nan 8.280 nan 0.000 0.451 271 M N 3.981 123.684 119.600 0.171 0.000 2.393 271 M HA 0.691 5.175 4.480 0.006 0.000 0.299 271 M C -1.972 174.471 176.300 0.239 0.000 1.103 271 M CA -0.377 55.015 55.300 0.154 0.000 0.910 271 M CB 1.609 34.181 32.600 -0.048 0.000 1.659 271 M HN 0.863 nan 8.290 nan 0.000 0.445 272 C N 3.820 123.277 119.300 0.261 0.000 2.891 272 C HA 0.989 5.453 4.460 0.006 0.000 0.342 272 C C 0.001 174.986 174.990 -0.007 0.000 1.126 272 C CA 0.942 60.009 59.018 0.082 0.000 1.322 272 C CB 1.015 28.698 27.740 -0.097 0.000 1.763 272 C HN 1.167 nan 8.230 nan 0.000 0.491 273 G N 4.013 112.693 108.800 -0.200 0.000 2.366 273 G HA2 0.233 4.197 3.960 0.006 0.000 0.190 273 G HA3 0.233 4.197 3.960 0.006 0.000 0.190 273 G C -1.830 172.659 174.900 -0.684 0.000 1.299 273 G CA -0.681 44.193 45.100 -0.377 0.000 1.056 273 G HN 0.755 nan 8.290 nan 0.000 0.468 274 L N 1.861 122.850 121.223 -0.391 0.000 2.462 274 L HA 0.288 4.632 4.340 0.006 0.000 0.272 274 L C 2.113 178.866 176.870 -0.194 0.000 1.166 274 L CA 0.026 54.685 54.840 -0.302 0.000 0.880 274 L CB 0.777 42.756 42.059 -0.133 0.000 1.142 274 L HN 0.633 nan 8.230 nan 0.000 0.473 275 K N 3.290 123.592 120.400 -0.163 0.000 2.163 275 K HA -0.239 4.085 4.320 0.006 0.000 0.210 275 K C 1.794 178.365 176.600 -0.049 0.000 1.048 275 K CA 1.705 57.947 56.287 -0.075 0.000 0.928 275 K CB -0.305 32.176 32.500 -0.032 0.000 0.716 275 K HN 0.931 nan 8.250 nan 0.000 0.459 276 G N 2.229 110.995 108.800 -0.057 0.000 2.469 276 G HA2 -0.317 3.647 3.960 0.006 0.000 0.220 276 G HA3 -0.317 3.647 3.960 0.006 0.000 0.220 276 G C 1.548 176.416 174.900 -0.052 0.000 1.136 276 G CA 1.458 46.526 45.100 -0.054 0.000 0.759 276 G HN 0.531 nan 8.290 nan 0.000 0.562 277 M N -0.484 119.086 119.600 -0.050 0.000 2.267 277 M HA 0.046 4.529 4.480 0.006 0.000 0.263 277 M C 2.076 178.380 176.300 0.007 0.000 1.063 277 M CA 2.110 57.391 55.300 -0.031 0.000 1.090 277 M CB -0.443 32.148 32.600 -0.016 0.000 1.392 277 M HN 0.223 nan 8.290 nan 0.000 0.422 278 E N 1.624 121.840 120.200 0.027 0.000 2.058 278 E HA -0.250 4.104 4.350 0.006 0.000 0.194 278 E C 2.105 178.762 176.600 0.094 0.000 0.997 278 E CA 1.941 58.394 56.400 0.089 0.000 0.801 278 E CB -0.135 29.622 29.700 0.094 0.000 0.746 278 E HN 0.705 nan 8.360 nan 0.000 0.450 279 K N 0.050 120.477 120.400 0.045 0.000 1.991 279 K HA -0.146 4.178 4.320 0.006 0.000 0.212 279 K C 2.137 178.743 176.600 0.010 0.000 1.049 279 K CA 1.804 58.109 56.287 0.031 0.000 0.932 279 K CB -0.557 31.944 32.500 0.001 0.000 0.717 279 K HN 0.143 nan 8.250 nan 0.000 0.441 280 G N 0.836 109.621 108.800 -0.024 0.000 2.501 280 G HA2 -0.175 3.789 3.960 0.006 0.000 0.220 280 G HA3 -0.175 3.789 3.960 0.006 0.000 0.220 280 G C 1.407 176.288 174.900 -0.030 0.000 1.114 280 G CA 0.783 45.857 45.100 -0.044 0.000 0.757 280 G HN 0.362 nan 8.290 nan 0.000 0.559 281 I N -0.247 120.327 120.570 0.008 0.000 2.731 281 I HA 0.046 4.219 4.170 0.006 0.000 0.260 281 I C 2.046 178.146 176.117 -0.028 0.000 1.138 281 I CA 0.382 61.688 61.300 0.009 0.000 1.461 281 I CB 0.142 38.193 38.000 0.086 0.000 1.128 281 I HN -0.062 nan 8.210 nan 0.000 0.438 282 D N 0.960 121.399 120.400 0.064 0.000 2.144 282 D HA -0.177 4.467 4.640 0.006 0.000 0.199 282 D C 1.634 177.871 176.300 -0.105 0.000 0.984 282 D CA 1.161 55.203 54.000 0.071 0.000 0.834 282 D CB -0.137 40.798 40.800 0.225 0.000 0.955 282 D HN 0.236 nan 8.370 nan 0.000 0.465 283 D N 0.132 120.492 120.400 -0.067 0.000 2.104 283 D HA -0.137 4.507 4.640 0.006 0.000 0.194 283 D C 2.103 178.310 176.300 -0.155 0.000 0.994 283 D CA 0.511 54.459 54.000 -0.087 0.000 0.830 283 D CB -0.181 40.586 40.800 -0.055 0.000 0.959 283 D HN 0.170 nan 8.370 nan 0.000 0.452 284 I N 0.894 121.362 120.570 -0.171 0.000 2.127 284 I HA -0.224 3.950 4.170 0.006 0.000 0.241 284 I C 2.346 178.255 176.117 -0.347 0.000 1.075 284 I CA 0.975 62.152 61.300 -0.205 0.000 1.334 284 I CB -1.060 36.840 38.000 -0.166 0.000 1.040 284 I HN 0.038 nan 8.210 nan 0.000 0.405 285 M N 0.030 119.310 119.600 -0.533 0.000 2.065 285 M HA -0.142 4.342 4.480 0.006 0.000 0.259 285 M C 2.569 178.384 176.300 -0.810 0.000 1.069 285 M CA 1.342 56.073 55.300 -0.949 0.000 1.110 285 M CB -1.502 29.891 32.600 -2.012 0.000 1.328 285 M HN 0.073 nan 8.290 nan 0.000 0.405 286 V N 0.019 119.571 119.914 -0.602 0.000 2.370 286 V HA -0.309 3.815 4.120 0.006 0.000 0.252 286 V C 2.565 178.522 176.094 -0.229 0.000 1.068 286 V CA 2.132 64.290 62.300 -0.236 0.000 1.061 286 V CB -0.823 30.954 31.823 -0.077 0.000 0.656 286 V HN 0.463 nan 8.190 nan 0.000 0.455 287 S N -0.826 114.713 115.700 -0.269 0.000 2.377 287 S HA 0.036 4.509 4.470 0.006 0.000 0.223 287 S C 1.834 176.235 174.600 -0.331 0.000 1.030 287 S CA 1.015 59.072 58.200 -0.239 0.000 0.970 287 S CB -0.175 62.917 63.200 -0.180 0.000 0.830 287 S HN 0.453 nan 8.310 nan 0.000 0.473 288 L N 1.254 122.201 121.223 -0.460 0.000 1.989 288 L HA -0.191 4.152 4.340 0.006 0.000 0.211 288 L C 2.823 179.141 176.870 -0.921 0.000 1.071 288 L CA 1.526 55.962 54.840 -0.673 0.000 0.749 288 L CB -0.804 40.785 42.059 -0.783 0.000 0.890 288 L HN 0.328 nan 8.230 nan 0.000 0.431 289 A N -0.111 122.147 122.820 -0.937 0.000 1.902 289 A HA -0.147 4.177 4.320 0.006 0.000 0.217 289 A C 2.523 179.918 177.584 -0.317 0.000 1.181 289 A CA 1.705 53.307 52.037 -0.725 0.000 0.623 289 A CB -0.727 18.139 19.000 -0.223 0.000 0.818 289 A HN 0.422 nan 8.150 nan 0.000 0.443 290 A N -0.059 122.624 122.820 -0.229 0.000 1.933 290 A HA 0.137 4.460 4.320 0.006 0.000 0.218 290 A C 2.447 179.948 177.584 -0.139 0.000 1.175 290 A CA 2.003 53.961 52.037 -0.131 0.000 0.628 290 A CB -1.009 17.931 19.000 -0.101 0.000 0.814 290 A HN 1.167 nan 8.150 nan 0.000 0.444 291 A N -0.802 121.901 122.820 -0.195 0.000 2.084 291 A HA -0.182 4.142 4.320 0.006 0.000 0.221 291 A C 1.806 179.314 177.584 -0.126 0.000 1.161 291 A CA 1.921 53.861 52.037 -0.162 0.000 0.653 291 A CB -0.335 18.536 19.000 -0.215 0.000 0.802 291 A HN 0.615 nan 8.150 nan 0.000 0.457 292 E N -2.406 117.709 120.200 -0.140 0.000 2.498 292 E HA 0.345 4.698 4.350 0.006 0.000 0.203 292 E C 0.864 177.447 176.600 -0.029 0.000 1.013 292 E CA 0.424 56.789 56.400 -0.057 0.000 0.927 292 E CB 0.217 29.919 29.700 0.003 0.000 1.012 292 E HN 0.681 nan 8.360 nan 0.000 0.482 293 G N 1.116 109.887 108.800 -0.049 0.000 2.132 293 G HA2 -0.236 3.728 3.960 0.006 0.000 0.234 293 G HA3 -0.236 3.728 3.960 0.006 0.000 0.234 293 G C 0.043 174.929 174.900 -0.024 0.000 0.989 293 G CA 0.005 45.086 45.100 -0.031 0.000 0.676 293 G HN 0.227 nan 8.290 nan 0.000 0.522 294 I N 0.564 121.118 120.570 -0.026 0.000 2.530 294 I HA 0.322 4.496 4.170 0.006 0.000 0.297 294 I C -0.599 175.536 176.117 0.030 0.000 1.011 294 I CA -0.876 60.420 61.300 -0.007 0.000 1.107 294 I CB 1.812 39.808 38.000 -0.006 0.000 1.285 294 I HN 0.062 nan 8.210 nan 0.000 0.436 295 D N 5.695 126.120 120.400 0.043 0.000 2.365 295 D HA -0.021 4.622 4.640 0.006 0.000 0.237 295 D C 0.833 177.222 176.300 0.148 0.000 1.190 295 D CA -0.162 53.878 54.000 0.068 0.000 0.867 295 D CB 0.650 41.464 40.800 0.023 0.000 1.050 295 D HN 0.571 nan 8.370 nan 0.000 0.491 296 W N 4.788 126.087 121.300 -0.002 0.000 2.321 296 W HA -0.271 4.391 4.660 0.004 0.000 0.306 296 W C 1.163 177.663 176.519 -0.031 0.000 1.217 296 W CA 0.773 58.128 57.345 0.017 0.000 1.257 296 W CB 0.018 29.447 29.460 -0.052 0.000 1.145 296 W HN 0.451 nan 8.180 nan 0.000 0.509 297 I N 0.871 121.351 120.570 -0.149 0.000 2.208 297 I HA -0.341 3.833 4.170 0.006 0.000 0.245 297 I C 2.454 178.395 176.117 -0.294 0.000 1.097 297 I CA 1.553 62.676 61.300 -0.295 0.000 1.363 297 I CB -0.540 37.388 38.000 -0.120 0.000 1.051 297 I HN -0.060 nan 8.210 nan 0.000 0.413 298 E N -0.218 119.893 120.200 -0.149 0.000 2.112 298 E HA -0.191 4.163 4.350 0.006 0.000 0.190 298 E C 2.004 178.534 176.600 -0.117 0.000 0.979 298 E CA 0.948 57.277 56.400 -0.118 0.000 0.814 298 E CB -0.459 29.216 29.700 -0.042 0.000 0.762 298 E HN 0.460 nan 8.360 nan 0.000 0.460 299 Y N 2.548 122.689 120.300 -0.265 0.000 2.128 299 Y HA -0.229 4.324 4.550 0.005 0.000 0.284 299 Y C 2.424 178.013 175.900 -0.517 0.000 1.154 299 Y CA 1.819 59.762 58.100 -0.261 0.000 1.149 299 Y CB -0.323 38.101 38.460 -0.060 0.000 0.976 299 Y HN -0.058 nan 8.280 nan 0.000 0.505 300 K N 0.238 120.017 120.400 -1.035 0.000 2.044 300 K HA -0.281 4.043 4.320 0.006 0.000 0.210 300 K C 2.501 178.640 176.600 -0.770 0.000 1.049 300 K CA 1.963 57.401 56.287 -1.415 0.000 0.927 300 K CB -0.372 30.915 32.500 -2.021 0.000 0.713 300 K HN 0.283 nan 8.250 nan 0.000 0.443 301 R N 0.532 120.710 120.500 -0.536 0.000 2.105 301 R HA -0.195 4.149 4.340 0.006 0.000 0.239 301 R C 2.131 178.291 176.300 -0.233 0.000 1.135 301 R CA 2.123 58.037 56.100 -0.311 0.000 0.967 301 R CB -0.088 30.079 30.300 -0.222 0.000 0.861 301 R HN 0.434 nan 8.270 nan 0.000 0.442 302 Q N 0.107 119.769 119.800 -0.230 0.000 2.172 302 Q HA -0.076 4.268 4.340 0.006 0.000 0.200 302 Q C 2.255 178.140 176.000 -0.192 0.000 0.964 302 Q CA 1.168 56.880 55.803 -0.151 0.000 0.855 302 Q CB -0.031 28.665 28.738 -0.069 0.000 0.918 302 Q HN 0.354 nan 8.270 nan 0.000 0.444 303 L N 0.794 121.812 121.223 -0.342 0.000 2.046 303 L HA -0.200 4.143 4.340 0.006 0.000 0.208 303 L C 2.338 179.150 176.870 -0.096 0.000 1.077 303 L CA 1.259 55.937 54.840 -0.271 0.000 0.747 303 L CB -0.368 41.452 42.059 -0.399 0.000 0.896 303 L HN 0.166 nan 8.230 nan 0.000 0.432 304 K N 0.255 120.592 120.400 -0.106 0.000 2.063 304 K HA -0.250 4.073 4.320 0.006 0.000 0.208 304 K C 2.190 178.788 176.600 -0.003 0.000 1.048 304 K CA 1.537 57.825 56.287 0.001 0.000 0.928 304 K CB -0.115 32.366 32.500 -0.031 0.000 0.713 304 K HN 0.177 nan 8.250 nan 0.000 0.442 305 K N 0.618 120.994 120.400 -0.040 0.000 2.148 305 K HA -0.075 4.249 4.320 0.006 0.000 0.204 305 K C 1.670 178.270 176.600 0.000 0.000 1.050 305 K CA 1.155 57.429 56.287 -0.021 0.000 0.942 305 K CB 0.012 32.490 32.500 -0.037 0.000 0.724 305 K HN 0.095 nan 8.250 nan 0.000 0.446 306 A N 0.832 123.646 122.820 -0.009 0.000 2.238 306 A HA 0.014 4.338 4.320 0.006 0.000 0.208 306 A C -0.019 177.598 177.584 0.054 0.000 1.177 306 A CA 0.754 52.797 52.037 0.011 0.000 0.804 306 A CB -0.230 18.751 19.000 -0.031 0.000 0.823 306 A HN 0.553 nan 8.150 nan 0.000 0.482 307 E N -1.911 118.330 120.200 0.069 0.000 3.181 307 E HA -0.263 4.091 4.350 0.006 0.000 0.293 307 E C 0.581 177.279 176.600 0.163 0.000 0.936 307 E CA 0.977 57.451 56.400 0.123 0.000 0.975 307 E CB -1.612 28.193 29.700 0.176 0.000 1.496 307 E HN 0.853 nan 8.360 nan 0.000 0.429 308 Q N -0.745 119.101 119.800 0.076 0.000 2.319 308 Q HA 0.065 4.408 4.340 0.006 0.000 0.209 308 Q C 0.242 176.343 176.000 0.168 0.000 0.884 308 Q CA 0.187 56.016 55.803 0.044 0.000 0.938 308 Q CB 0.656 29.337 28.738 -0.096 0.000 1.098 308 Q HN 0.340 nan 8.270 nan 0.000 0.517 309 W N 2.081 123.337 121.300 -0.074 0.000 2.453 309 W HA 0.369 5.031 4.660 0.003 0.000 0.310 309 W C -1.723 174.758 176.519 -0.063 0.000 1.000 309 W CA -0.501 56.814 57.345 -0.050 0.000 1.367 309 W CB 0.784 30.169 29.460 -0.125 0.000 1.269 309 W HN -0.066 nan 8.180 nan 0.000 0.418 310 N N 4.852 123.344 118.700 -0.347 0.000 2.407 310 N HA 0.469 5.213 4.740 0.006 0.000 0.277 310 N C -1.199 174.214 175.510 -0.161 0.000 0.995 310 N CA -0.372 52.537 53.050 -0.235 0.000 0.903 310 N CB 2.822 41.031 38.487 -0.462 0.000 1.218 310 N HN 0.032 nan 8.380 nan 0.000 0.487 311 V N 0.997 120.900 119.914 -0.019 0.000 2.709 311 V HA 0.417 4.540 4.120 0.006 0.000 0.308 311 V C -0.207 175.939 176.094 0.086 0.000 1.062 311 V CA -0.728 61.587 62.300 0.025 0.000 0.901 311 V CB 2.563 34.415 31.823 0.049 0.000 1.003 311 V HN 0.643 nan 8.190 nan 0.000 0.425 312 E N 2.918 123.178 120.200 0.100 0.000 2.621 312 E HA 0.561 4.915 4.350 0.006 0.000 0.263 312 E C -1.270 175.400 176.600 0.116 0.000 1.033 312 E CA -0.266 56.207 56.400 0.122 0.000 0.778 312 E CB 1.846 31.627 29.700 0.135 0.000 1.426 312 E HN 0.700 nan 8.360 nan 0.000 0.394 313 V N 0.889 120.848 119.914 0.075 0.000 3.019 313 V HA 0.825 4.949 4.120 0.006 0.000 0.317 313 V C -0.853 175.237 176.094 -0.007 0.000 1.094 313 V CA -0.594 61.652 62.300 -0.091 0.000 1.000 313 V CB 1.105 32.869 31.823 -0.099 0.000 1.060 313 V HN 0.560 nan 8.190 nan 0.000 0.443 314 Y N 0.000 120.301 120.300 0.002 0.000 2.660 314 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 314 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 314 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758