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 3hli_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPDVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.095 176.117 -0.037 0.000 1.063 3 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 3 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 4 P HA 0.260 nan 4.420 nan 0.000 0.268 4 P C -0.909 176.397 177.300 0.011 0.000 1.204 4 P CA -0.102 62.999 63.100 0.001 0.000 0.768 4 P CB 1.479 33.189 31.700 0.017 0.000 0.842 5 V N 4.719 124.644 119.914 0.017 0.000 2.444 5 V HA 0.366 4.487 4.120 0.002 0.000 0.294 5 V C 0.573 176.695 176.094 0.046 0.000 1.022 5 V CA -0.752 61.571 62.300 0.038 0.000 0.850 5 V CB 1.456 33.301 31.823 0.037 0.000 0.992 5 V HN 0.512 nan 8.190 nan 0.000 0.426 6 I N 1.242 121.854 120.570 0.070 0.000 2.607 6 I HA 0.712 4.883 4.170 0.002 0.000 0.305 6 I C -0.268 175.865 176.117 0.027 0.000 0.995 6 I CA -0.458 60.881 61.300 0.066 0.000 1.148 6 I CB 1.951 40.028 38.000 0.128 0.000 1.323 6 I HN 0.576 nan 8.210 nan 0.000 0.461 7 E N 5.202 125.410 120.200 0.013 0.000 3.037 7 E HA 0.338 4.690 4.350 0.002 0.000 0.220 7 E C -2.387 174.228 176.600 0.025 0.000 1.142 7 E CA -1.651 54.737 56.400 -0.021 0.000 0.888 7 E CB 0.631 30.302 29.700 -0.048 0.000 1.329 7 E HN 0.576 nan 8.360 nan 0.000 0.409 8 P HA 0.083 nan 4.420 nan 0.000 0.272 8 P C -0.257 177.115 177.300 0.120 0.000 1.240 8 P CA -0.305 62.836 63.100 0.068 0.000 0.791 8 P CB 1.235 32.971 31.700 0.061 0.000 0.978 9 L N 1.472 122.755 121.223 0.100 0.000 2.313 9 L HA 0.239 4.580 4.340 0.002 0.000 0.282 9 L C 0.373 177.346 176.870 0.172 0.000 1.092 9 L CA -0.358 54.571 54.840 0.147 0.000 0.831 9 L CB -0.347 41.772 42.059 0.099 0.000 1.159 9 L HN 0.230 nan 8.230 nan 0.000 0.442 10 F N 1.236 121.226 119.950 0.067 0.000 2.397 10 F HA 0.392 4.921 4.527 0.003 0.000 0.331 10 F C 0.702 176.695 175.800 0.322 0.000 1.090 10 F CA -0.332 57.781 58.000 0.189 0.000 1.065 10 F CB 1.862 40.901 39.000 0.064 0.000 1.184 10 F HN 0.275 nan 8.300 nan 0.000 0.499 11 T N 2.711 117.552 114.554 0.477 0.000 2.824 11 T HA 0.263 4.614 4.350 0.002 0.000 0.282 11 T C -0.624 174.246 174.700 0.284 0.000 0.993 11 T CA -0.893 61.395 62.100 0.314 0.000 0.967 11 T CB 1.383 70.324 68.868 0.122 0.000 0.960 11 T HN 0.298 nan 8.240 nan 0.000 0.441 12 K N 2.601 123.011 120.400 0.017 0.000 2.412 12 K HA 0.280 4.601 4.320 0.002 0.000 0.281 12 K C 0.415 176.908 176.600 -0.177 0.000 1.027 12 K CA 0.089 56.130 56.287 -0.411 0.000 0.989 12 K CB 0.158 32.317 32.500 -0.568 0.000 0.935 12 K HN 0.319 nan 8.250 nan 0.000 0.475 13 V N 2.121 121.942 119.914 -0.155 0.000 2.690 13 V HA 0.161 4.283 4.120 0.002 0.000 0.240 13 V C 0.661 176.742 176.094 -0.023 0.000 1.078 13 V CA 1.009 63.307 62.300 -0.003 0.000 1.102 13 V CB 0.505 32.420 31.823 0.153 0.000 0.800 13 V HN 0.909 nan 8.190 nan 0.000 0.479 14 T N -0.624 113.889 114.554 -0.067 0.000 2.840 14 T HA 0.426 4.777 4.350 0.002 0.000 0.317 14 T C -1.840 172.801 174.700 -0.099 0.000 1.401 14 T CA -0.623 61.446 62.100 -0.051 0.000 1.028 14 T CB 1.968 70.849 68.868 0.022 0.000 1.317 14 T HN 0.283 nan 8.240 nan 0.000 0.495 15 E N 0.926 121.081 120.200 -0.076 0.000 2.355 15 E HA 0.371 4.722 4.350 0.002 0.000 0.261 15 E C -1.067 175.514 176.600 -0.032 0.000 0.943 15 E CA -0.819 55.537 56.400 -0.074 0.000 0.806 15 E CB 0.968 30.617 29.700 -0.084 0.000 1.286 15 E HN 0.823 nan 8.360 nan 0.000 0.424 16 D N 0.783 121.170 120.400 -0.022 0.000 2.812 16 D HA -0.184 4.457 4.640 0.002 0.000 0.237 16 D C -0.619 175.680 176.300 -0.001 0.000 1.162 16 D CA 0.832 54.827 54.000 -0.008 0.000 0.740 16 D CB -1.324 39.469 40.800 -0.011 0.000 1.000 16 D HN 0.308 nan 8.370 nan 0.000 0.416 17 I N 0.555 121.131 120.570 0.010 0.000 2.495 17 I HA 0.189 4.360 4.170 0.002 0.000 0.277 17 I C -2.300 173.830 176.117 0.022 0.000 1.045 17 I CA -1.870 59.439 61.300 0.015 0.000 1.135 17 I CB 1.724 39.740 38.000 0.027 0.000 1.241 17 I HN -0.312 nan 8.210 nan 0.000 0.469 18 P HA 0.012 nan 4.420 nan 0.000 0.255 18 P C 0.940 178.222 177.300 -0.031 0.000 1.173 18 P CA 0.832 63.925 63.100 -0.013 0.000 0.780 18 P CB 0.307 31.996 31.700 -0.018 0.000 0.758 19 G N 3.339 112.093 108.800 -0.077 0.000 2.160 19 G HA2 -0.206 3.756 3.960 0.002 0.000 0.251 19 G HA3 -0.206 3.756 3.960 0.002 0.000 0.251 19 G C 0.464 175.421 174.900 0.095 0.000 1.008 19 G CA -0.205 44.763 45.100 -0.220 0.000 0.724 19 G HN 0.825 nan 8.290 nan 0.000 0.514 20 A N -0.686 122.245 122.820 0.184 0.000 2.602 20 A HA 0.364 4.685 4.320 0.002 0.000 0.257 20 A C 0.789 178.538 177.584 0.275 0.000 0.973 20 A CA 1.885 54.042 52.037 0.201 0.000 0.862 20 A CB 0.117 19.224 19.000 0.179 0.000 0.855 20 A HN 0.675 nan 8.150 nan 0.000 0.492 21 E N 0.608 120.909 120.200 0.167 0.000 2.425 21 E HA 0.498 4.850 4.350 0.002 0.000 0.272 21 E C 0.468 177.103 176.600 0.059 0.000 1.061 21 E CA 0.115 56.605 56.400 0.150 0.000 0.877 21 E CB 1.260 31.070 29.700 0.182 0.000 1.590 21 E HN 1.756 nan 8.360 nan 0.000 0.462 22 G N 2.704 111.534 108.800 0.050 0.000 2.421 22 G HA2 -0.191 3.770 3.960 0.002 0.000 0.300 22 G HA3 -0.191 3.770 3.960 0.002 0.000 0.300 22 G C -2.245 172.591 174.900 -0.107 0.000 0.974 22 G CA 0.342 45.433 45.100 -0.014 0.000 1.062 22 G HN 0.137 nan 8.290 nan 0.000 0.514 23 P HA 0.450 nan 4.420 nan 0.000 0.271 23 P C -0.110 176.948 177.300 -0.403 0.000 1.216 23 P CA 0.058 63.040 63.100 -0.197 0.000 0.771 23 P CB 2.145 33.981 31.700 0.228 0.000 0.864 24 V N 4.573 124.124 119.914 -0.605 0.000 3.077 24 V HA 0.511 4.632 4.120 0.002 0.000 0.299 24 V C -1.679 174.268 176.094 -0.246 0.000 1.276 24 V CA -0.740 61.235 62.300 -0.543 0.000 0.993 24 V CB 1.952 33.575 31.823 -0.333 0.000 1.076 24 V HN 0.244 nan 8.190 nan 0.000 0.434 25 F N 4.076 124.158 119.950 0.220 0.000 2.480 25 F HA 0.638 5.167 4.527 0.002 0.000 0.329 25 F C 0.343 176.302 175.800 0.265 0.000 1.091 25 F CA -0.358 57.835 58.000 0.321 0.000 0.972 25 F CB 1.667 40.870 39.000 0.339 0.000 1.150 25 F HN 0.783 nan 8.300 nan 0.000 0.467 26 D N 1.250 121.925 120.400 0.458 0.000 2.539 26 D HA 0.216 4.857 4.640 0.002 0.000 0.276 26 D C 0.518 176.974 176.300 0.260 0.000 1.206 26 D CA -0.512 53.670 54.000 0.303 0.000 1.081 26 D CB 0.545 41.506 40.800 0.269 0.000 1.142 26 D HN 0.435 nan 8.370 nan 0.000 0.595 27 K N -1.035 119.469 120.400 0.172 0.000 2.280 27 K HA -0.020 4.302 4.320 0.002 0.000 0.202 27 K C 0.864 177.536 176.600 0.120 0.000 1.047 27 K CA 0.746 57.105 56.287 0.120 0.000 0.942 27 K CB -0.178 32.366 32.500 0.072 0.000 0.739 27 K HN 0.310 nan 8.250 nan 0.000 0.457 28 N N -0.191 118.599 118.700 0.150 0.000 2.336 28 N HA 0.016 4.757 4.740 0.002 0.000 0.189 28 N C 0.880 176.481 175.510 0.152 0.000 1.113 28 N CA 0.860 53.988 53.050 0.130 0.000 0.858 28 N CB 1.240 39.801 38.487 0.123 0.000 0.970 28 N HN 0.360 nan 8.380 nan 0.000 0.471 29 G N 0.720 109.650 108.800 0.216 0.000 2.157 29 G HA2 -0.222 3.739 3.960 0.002 0.000 0.248 29 G HA3 -0.222 3.739 3.960 0.002 0.000 0.248 29 G C -0.388 174.747 174.900 0.392 0.000 0.979 29 G CA -0.137 45.121 45.100 0.263 0.000 0.650 29 G HN 0.247 nan 8.290 nan 0.000 0.529 30 D N -0.429 120.155 120.400 0.307 0.000 2.339 30 D HA 0.539 5.180 4.640 0.002 0.000 0.245 30 D C -0.112 176.253 176.300 0.108 0.000 1.115 30 D CA 0.021 54.110 54.000 0.149 0.000 0.917 30 D CB 0.929 41.738 40.800 0.014 0.000 1.192 30 D HN 0.064 nan 8.370 nan 0.000 0.428 31 F N 2.043 121.739 119.950 -0.425 0.000 2.469 31 F HA 0.394 4.923 4.527 0.002 0.000 0.332 31 F C -1.191 174.184 175.800 -0.709 0.000 1.103 31 F CA -0.628 56.953 58.000 -0.698 0.000 0.979 31 F CB 0.659 39.159 39.000 -0.834 0.000 1.137 31 F HN 0.159 nan 8.300 nan 0.000 0.463 32 Y N 5.627 125.296 120.300 -1.050 0.000 2.576 32 Y HA 0.724 5.275 4.550 0.002 0.000 0.346 32 Y C -0.268 175.074 175.900 -0.930 0.000 1.018 32 Y CA -1.400 56.256 58.100 -0.740 0.000 1.050 32 Y CB 1.757 39.976 38.460 -0.402 0.000 1.280 32 Y HN 0.558 nan 8.280 nan 0.000 0.474 33 I N -0.605 119.749 120.570 -0.360 0.000 3.102 33 I HA 0.890 5.061 4.170 0.002 0.000 0.310 33 I C -1.297 174.751 176.117 -0.116 0.000 1.246 33 I CA -1.539 59.602 61.300 -0.264 0.000 0.979 33 I CB 2.255 40.138 38.000 -0.195 0.000 1.267 33 I HN 0.401 nan 8.210 nan 0.000 0.451 34 V N 0.162 120.034 119.914 -0.070 0.000 2.815 34 V HA 0.954 5.075 4.120 0.002 0.000 0.314 34 V C -0.000 176.087 176.094 -0.011 0.000 1.064 34 V CA -0.475 61.799 62.300 -0.044 0.000 0.952 34 V CB 1.519 33.314 31.823 -0.047 0.000 1.020 34 V HN 1.098 nan 8.190 nan 0.000 0.439 35 A N 3.734 126.542 122.820 -0.019 0.000 2.938 35 A HA 0.695 5.016 4.320 0.002 0.000 0.344 35 A C -1.396 176.177 177.584 -0.020 0.000 1.142 35 A CA -1.337 50.694 52.037 -0.010 0.000 0.841 35 A CB 0.456 19.447 19.000 -0.016 0.000 1.083 35 A HN 0.765 nan 8.150 nan 0.000 0.479 36 P HA -0.140 nan 4.420 nan 0.000 0.223 36 P C 0.412 177.698 177.300 -0.024 0.000 1.151 36 P CA 1.227 64.318 63.100 -0.015 0.000 0.787 36 P CB 0.365 32.069 31.700 0.007 0.000 0.788 37 D N -0.536 119.842 120.400 -0.037 0.000 2.328 37 D HA 0.028 4.670 4.640 0.002 0.000 0.226 37 D C 0.087 176.370 176.300 -0.028 0.000 1.066 37 D CA -0.003 53.972 54.000 -0.042 0.000 0.861 37 D CB -0.261 40.495 40.800 -0.073 0.000 0.912 37 D HN -0.134 nan 8.370 nan 0.000 0.521 38 V N 1.417 121.315 119.914 -0.026 0.000 2.521 38 V HA 0.178 4.299 4.120 0.002 0.000 0.286 38 V C 0.474 176.556 176.094 -0.020 0.000 1.034 38 V CA 0.250 62.536 62.300 -0.022 0.000 1.045 38 V CB 1.041 32.849 31.823 -0.025 0.000 0.974 38 V HN 0.078 nan 8.190 nan 0.000 0.480 39 E N 3.026 123.216 120.200 -0.016 0.000 2.317 39 E HA 0.715 5.067 4.350 0.002 0.000 0.270 39 E C -1.633 174.958 176.600 -0.015 0.000 0.885 39 E CA -0.725 55.667 56.400 -0.014 0.000 0.760 39 E CB 2.814 32.508 29.700 -0.009 0.000 1.227 39 E HN 0.416 nan 8.360 nan 0.000 0.434 40 V N 2.507 122.410 119.914 -0.017 0.000 2.525 40 V HA 0.216 4.337 4.120 0.002 0.000 0.299 40 V C -0.068 176.014 176.094 -0.020 0.000 1.034 40 V CA -0.721 61.568 62.300 -0.019 0.000 0.863 40 V CB 1.341 33.151 31.823 -0.022 0.000 0.999 40 V HN 0.900 nan 8.190 nan 0.000 0.423 41 N N 3.532 122.222 118.700 -0.016 0.000 2.735 41 N HA -0.235 4.506 4.740 0.002 0.000 0.248 41 N C 1.094 176.595 175.510 -0.015 0.000 1.083 41 N CA 0.615 53.655 53.050 -0.017 0.000 0.703 41 N CB -0.646 37.828 38.487 -0.023 0.000 1.005 41 N HN 1.474 nan 8.380 nan 0.000 0.550 42 G N -1.303 107.490 108.800 -0.011 0.000 2.162 42 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 42 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 42 G C -0.027 174.870 174.900 -0.006 0.000 0.976 42 G CA 0.855 45.951 45.100 -0.006 0.000 0.655 42 G HN 0.317 nan 8.290 nan 0.000 0.533 43 K N 0.170 120.562 120.400 -0.013 0.000 2.267 43 K HA 0.551 4.872 4.320 0.002 0.000 0.246 43 K C -2.706 173.888 176.600 -0.011 0.000 0.954 43 K CA -2.289 53.989 56.287 -0.014 0.000 0.824 43 K CB 1.672 34.150 32.500 -0.036 0.000 1.167 43 K HN -0.071 nan 8.250 nan 0.000 0.431 44 P HA 0.052 nan 4.420 nan 0.000 0.265 44 P C -0.771 176.519 177.300 -0.017 0.000 1.193 44 P CA 0.159 63.258 63.100 -0.003 0.000 0.765 44 P CB 0.496 32.204 31.700 0.014 0.000 0.823 45 A N 2.973 125.779 122.820 -0.025 0.000 3.165 45 A HA 0.498 4.819 4.320 0.002 0.000 0.212 45 A C 0.654 178.213 177.584 -0.043 0.000 0.935 45 A CA -0.203 51.813 52.037 -0.034 0.000 1.100 45 A CB -0.402 18.579 19.000 -0.030 0.000 1.260 45 A HN 0.573 nan 8.150 nan 0.000 0.532 46 G N 0.136 108.906 108.800 -0.049 0.000 2.559 46 G HA2 0.430 4.392 3.960 0.002 0.000 0.235 46 G HA3 0.430 4.392 3.960 0.002 0.000 0.235 46 G C -0.167 174.687 174.900 -0.076 0.000 1.266 46 G CA 0.143 45.208 45.100 -0.057 0.000 0.847 46 G HN 0.570 nan 8.290 nan 0.000 0.583 47 E N -0.257 119.903 120.200 -0.066 0.000 2.312 47 E HA 0.492 4.844 4.350 0.002 0.000 0.267 47 E C -0.756 175.802 176.600 -0.070 0.000 0.894 47 E CA -0.719 55.638 56.400 -0.071 0.000 0.773 47 E CB 2.612 32.283 29.700 -0.048 0.000 1.241 47 E HN 0.324 nan 8.360 nan 0.000 0.432 48 I N 2.760 123.286 120.570 -0.074 0.000 2.389 48 I HA 0.330 4.502 4.170 0.002 0.000 0.288 48 I C -1.075 175.033 176.117 -0.015 0.000 0.999 48 I CA -0.671 60.593 61.300 -0.059 0.000 1.129 48 I CB 0.793 38.740 38.000 -0.089 0.000 1.288 48 I HN 0.199 nan 8.210 nan 0.000 0.444 49 L N 6.031 127.252 121.223 -0.004 0.000 2.354 49 L HA 0.605 4.946 4.340 0.002 0.000 0.264 49 L C -0.168 176.692 176.870 -0.016 0.000 1.008 49 L CA -0.562 54.276 54.840 -0.003 0.000 0.819 49 L CB 1.748 43.786 42.059 -0.035 0.000 1.339 49 L HN 0.489 nan 8.230 nan 0.000 0.420 50 R N 1.748 122.196 120.500 -0.086 0.000 2.460 50 R HA 0.698 5.039 4.340 0.002 0.000 0.303 50 R C -1.376 174.793 176.300 -0.218 0.000 0.968 50 R CA -0.616 55.282 56.100 -0.336 0.000 0.889 50 R CB 1.013 31.104 30.300 -0.349 0.000 1.123 50 R HN 0.481 nan 8.270 nan 0.000 0.455 51 I N 3.332 123.769 120.570 -0.221 0.000 2.378 51 I HA 0.165 4.336 4.170 0.002 0.000 0.291 51 I C -0.371 175.733 176.117 -0.023 0.000 0.992 51 I CA -0.821 60.452 61.300 -0.044 0.000 1.154 51 I CB 1.462 39.535 38.000 0.122 0.000 1.315 51 I HN 0.641 nan 8.210 nan 0.000 0.448 52 D N 6.613 127.006 120.400 -0.011 0.000 2.352 52 D HA 0.170 4.812 4.640 0.002 0.000 0.245 52 D C 1.070 177.389 176.300 0.032 0.000 1.224 52 D CA -0.137 53.864 54.000 0.002 0.000 0.879 52 D CB 0.980 41.780 40.800 -0.000 0.000 1.057 52 D HN 0.437 nan 8.370 nan 0.000 0.491 53 L N 3.312 124.562 121.223 0.045 0.000 2.353 53 L HA -0.138 4.204 4.340 0.002 0.000 0.220 53 L C 2.140 179.051 176.870 0.067 0.000 1.133 53 L CA 0.702 55.582 54.840 0.067 0.000 0.798 53 L CB -0.206 41.900 42.059 0.078 0.000 0.922 53 L HN 0.273 nan 8.230 nan 0.000 0.445 54 K N 0.399 120.828 120.400 0.049 0.000 2.167 54 K HA -0.097 4.224 4.320 0.002 0.000 0.203 54 K C 1.806 178.424 176.600 0.031 0.000 1.052 54 K CA 1.774 58.086 56.287 0.041 0.000 0.956 54 K CB -0.008 32.512 32.500 0.033 0.000 0.735 54 K HN 0.336 nan 8.250 nan 0.000 0.451 55 T N -5.784 108.786 114.554 0.026 0.000 2.954 55 T HA 0.289 4.641 4.350 0.002 0.000 0.252 55 T C 1.329 176.037 174.700 0.014 0.000 0.983 55 T CA 0.338 62.448 62.100 0.017 0.000 0.941 55 T CB 0.508 69.383 68.868 0.011 0.000 1.141 55 T HN 0.237 nan 8.240 nan 0.000 0.500 56 G N 1.959 110.772 108.800 0.022 0.000 2.176 56 G HA2 -0.269 3.692 3.960 0.002 0.000 0.253 56 G HA3 -0.269 3.692 3.960 0.002 0.000 0.253 56 G C -0.029 174.878 174.900 0.011 0.000 0.979 56 G CA 0.265 45.378 45.100 0.021 0.000 0.641 56 G HN 0.872 nan 8.290 nan 0.000 0.530 57 K N 1.074 121.478 120.400 0.006 0.000 2.448 57 K HA 0.357 4.679 4.320 0.002 0.000 0.278 57 K C 0.236 176.831 176.600 -0.008 0.000 1.009 57 K CA 0.208 56.493 56.287 -0.002 0.000 0.995 57 K CB 0.179 32.677 32.500 -0.003 0.000 0.917 57 K HN 0.281 nan 8.250 nan 0.000 0.481 58 K N 2.466 122.859 120.400 -0.012 0.000 2.182 58 K HA 0.275 4.597 4.320 0.002 0.000 0.262 58 K C -1.051 175.537 176.600 -0.021 0.000 0.957 58 K CA -0.726 55.550 56.287 -0.020 0.000 0.842 58 K CB 2.103 34.593 32.500 -0.015 0.000 1.099 58 K HN 0.480 nan 8.250 nan 0.000 0.438 59 T N 1.414 115.951 114.554 -0.029 0.000 2.890 59 T HA 0.183 4.534 4.350 0.002 0.000 0.295 59 T C -0.427 174.266 174.700 -0.012 0.000 0.993 59 T CA -0.689 61.400 62.100 -0.019 0.000 0.979 59 T CB 1.245 70.101 68.868 -0.020 0.000 0.967 59 T HN 0.174 nan 8.240 nan 0.000 0.441 60 V N 5.529 125.440 119.914 -0.006 0.000 2.479 60 V HA 0.168 4.289 4.120 0.002 0.000 0.281 60 V C 1.464 177.564 176.094 0.010 0.000 1.031 60 V CA 0.155 62.452 62.300 -0.004 0.000 1.038 60 V CB 0.062 31.879 31.823 -0.010 0.000 0.981 60 V HN 0.911 nan 8.190 nan 0.000 0.478 61 I N 1.740 122.323 120.570 0.022 0.000 3.939 61 I HA 0.406 4.577 4.170 0.002 0.000 0.313 61 I C 0.662 176.790 176.117 0.019 0.000 1.274 61 I CA 0.321 61.645 61.300 0.040 0.000 1.301 61 I CB 0.667 38.722 38.000 0.090 0.000 1.105 61 I HN 0.592 nan 8.210 nan 0.000 0.427 62 C N 1.424 120.713 119.300 -0.019 0.000 2.891 62 C HA 0.498 4.959 4.460 0.002 0.000 0.342 62 C C -1.256 173.658 174.990 -0.127 0.000 1.126 62 C CA -0.645 58.333 59.018 -0.066 0.000 1.322 62 C CB 1.747 29.424 27.740 -0.105 0.000 1.763 62 C HN 0.378 nan 8.230 nan 0.000 0.491 63 K N 5.281 125.590 120.400 -0.152 0.000 2.624 63 K HA 0.325 4.646 4.320 0.002 0.000 0.200 63 K C -2.486 173.945 176.600 -0.283 0.000 1.036 63 K CA -1.033 55.157 56.287 -0.161 0.000 1.029 63 K CB 1.284 33.740 32.500 -0.074 0.000 1.317 63 K HN 0.599 nan 8.250 nan 0.000 0.555 64 P HA -0.035 nan 4.420 nan 0.000 0.266 64 P C -0.788 176.321 177.300 -0.318 0.000 1.195 64 P CA 0.147 62.729 63.100 -0.863 0.000 0.768 64 P CB 0.858 32.031 31.700 -0.879 0.000 0.838 65 E N 1.065 121.215 120.200 -0.083 0.000 2.380 65 E HA 0.551 4.902 4.350 0.002 0.000 0.281 65 E C -1.920 174.818 176.600 0.231 0.000 0.999 65 E CA -1.075 55.380 56.400 0.092 0.000 0.800 65 E CB 0.939 30.684 29.700 0.075 0.000 1.228 65 E HN 0.054 nan 8.360 nan 0.000 0.436 66 V N 2.951 122.978 119.914 0.188 0.000 2.569 66 V HA 0.443 4.565 4.120 0.002 0.000 0.301 66 V C -0.115 176.103 176.094 0.207 0.000 1.044 66 V CA -0.983 61.418 62.300 0.169 0.000 0.874 66 V CB 1.372 33.264 31.823 0.116 0.000 1.002 66 V HN 0.865 nan 8.190 nan 0.000 0.424 67 N N 3.718 122.512 118.700 0.157 0.000 2.725 67 N HA -0.232 4.510 4.740 0.002 0.000 0.249 67 N C 1.227 176.828 175.510 0.151 0.000 1.103 67 N CA 1.587 54.742 53.050 0.174 0.000 0.707 67 N CB -0.784 37.849 38.487 0.242 0.000 1.043 67 N HN 1.589 nan 8.380 nan 0.000 0.553 68 G N -1.636 107.213 108.800 0.081 0.000 2.205 68 G HA2 -0.372 3.589 3.960 0.002 0.000 0.261 68 G HA3 -0.372 3.589 3.960 0.002 0.000 0.261 68 G C -0.079 174.756 174.900 -0.108 0.000 0.980 68 G CA 0.463 45.539 45.100 -0.039 0.000 0.632 68 G HN 0.477 nan 8.290 nan 0.000 0.533 69 Y N 1.950 122.253 120.300 0.005 0.000 2.486 69 Y HA 0.462 5.013 4.550 0.002 0.000 0.348 69 Y C 1.518 177.411 175.900 -0.012 0.000 1.000 69 Y CA 0.198 58.295 58.100 -0.005 0.000 1.253 69 Y CB 0.922 39.379 38.460 -0.006 0.000 1.140 69 Y HN 0.301 nan 8.280 nan 0.000 0.526 70 G N 2.240 111.079 108.800 0.064 0.000 2.441 70 G HA2 0.380 4.342 3.960 0.002 0.000 0.243 70 G HA3 0.380 4.342 3.960 0.002 0.000 0.243 70 G C 0.423 175.333 174.900 0.016 0.000 1.281 70 G CA -0.187 44.923 45.100 0.017 0.000 0.854 70 G HN 0.835 nan 8.290 nan 0.000 0.560 71 G N -0.566 108.209 108.800 -0.041 0.000 2.528 71 G HA2 0.499 4.460 3.960 0.002 0.000 0.289 71 G HA3 0.499 4.460 3.960 0.002 0.000 0.289 71 G C -0.175 174.692 174.900 -0.055 0.000 1.192 71 G CA -0.758 44.306 45.100 -0.061 0.000 0.921 71 G HN 0.611 nan 8.290 nan 0.000 0.512 72 I N 2.162 122.703 120.570 -0.048 0.000 2.862 72 I HA 0.202 4.374 4.170 0.002 0.000 0.285 72 I C -2.232 173.860 176.117 -0.042 0.000 1.339 72 I CA -1.663 59.616 61.300 -0.034 0.000 1.002 72 I CB 1.962 39.957 38.000 -0.008 0.000 1.618 72 I HN 0.236 nan 8.210 nan 0.000 0.593 73 P HA 0.063 nan 4.420 nan 0.000 0.267 73 P C 0.289 177.568 177.300 -0.034 0.000 1.209 73 P CA 0.282 63.340 63.100 -0.070 0.000 0.763 73 P CB 1.976 33.614 31.700 -0.102 0.000 0.816 74 A N 3.337 126.146 122.820 -0.019 0.000 2.242 74 A HA 0.546 4.867 4.320 0.002 0.000 0.205 74 A C 0.878 178.477 177.584 0.025 0.000 1.353 74 A CA 0.597 52.646 52.037 0.019 0.000 1.005 74 A CB 0.238 19.263 19.000 0.041 0.000 1.127 74 A HN 0.598 nan 8.150 nan 0.000 0.498 75 G N -1.333 107.467 108.800 -0.001 0.000 2.696 75 G HA2 0.509 4.471 3.960 0.002 0.000 0.295 75 G HA3 0.509 4.471 3.960 0.002 0.000 0.295 75 G C -1.169 173.720 174.900 -0.018 0.000 1.398 75 G CA -0.255 44.848 45.100 0.004 0.000 0.920 75 G HN 0.400 nan 8.290 nan 0.000 0.492 76 C N 0.156 119.446 119.300 -0.017 0.000 2.994 76 C HA 0.902 5.363 4.460 0.002 0.000 0.304 76 C C -0.906 174.107 174.990 0.039 0.000 1.273 76 C CA -0.965 58.043 59.018 -0.016 0.000 1.537 76 C CB 2.108 29.799 27.740 -0.082 0.000 2.001 76 C HN 0.725 nan 8.230 nan 0.000 0.471 77 Q N 0.315 120.184 119.800 0.116 0.000 2.340 77 Q HA 0.385 4.726 4.340 0.002 0.000 0.276 77 Q C -1.179 175.056 176.000 0.391 0.000 1.048 77 Q CA -0.212 55.749 55.803 0.262 0.000 0.832 77 Q CB 2.183 31.037 28.738 0.194 0.000 1.373 77 Q HN 0.939 nan 8.270 nan 0.000 0.409 78 C N 1.639 121.195 119.300 0.426 0.000 2.350 78 C HA 0.415 4.876 4.460 0.002 0.000 0.348 78 C C 0.337 175.591 174.990 0.441 0.000 1.260 78 C CA -0.134 59.105 59.018 0.368 0.000 1.966 78 C CB 0.538 28.429 27.740 0.251 0.000 2.380 78 C HN 0.779 nan 8.230 nan 0.000 0.535 79 D N 1.900 122.546 120.400 0.410 0.000 2.360 79 D HA 0.181 4.823 4.640 0.002 0.000 0.242 79 D C 1.057 177.319 176.300 -0.063 0.000 1.184 79 D CA -0.019 54.117 54.000 0.226 0.000 0.930 79 D CB 0.659 41.714 40.800 0.425 0.000 1.161 79 D HN 0.697 nan 8.370 nan 0.000 0.447 80 R N 0.715 121.005 120.500 -0.350 0.000 2.087 80 R HA 0.004 4.345 4.340 0.002 0.000 0.216 80 R C 0.510 176.652 176.300 -0.264 0.000 1.114 80 R CA 0.505 56.284 56.100 -0.535 0.000 1.002 80 R CB 0.134 29.673 30.300 -1.269 0.000 0.903 80 R HN 0.440 nan 8.270 nan 0.000 0.445 81 D N 0.268 120.566 120.400 -0.170 0.000 2.349 81 D HA 0.122 4.764 4.640 0.002 0.000 0.224 81 D C -0.312 175.984 176.300 -0.006 0.000 1.029 81 D CA 0.505 54.459 54.000 -0.078 0.000 0.879 81 D CB 0.940 41.710 40.800 -0.050 0.000 0.906 81 D HN 0.261 nan 8.370 nan 0.000 0.528 82 A N 0.391 123.224 122.820 0.022 0.000 2.547 82 A HA 0.284 4.605 4.320 0.002 0.000 0.297 82 A C -0.709 176.912 177.584 0.063 0.000 1.056 82 A CA -0.747 51.321 52.037 0.052 0.000 0.688 82 A CB 0.995 20.043 19.000 0.079 0.000 1.282 82 A HN -0.015 nan 8.150 nan 0.000 0.400 83 N N 1.893 120.625 118.700 0.053 0.000 2.895 83 N HA 0.151 4.893 4.740 0.002 0.000 0.277 83 N C -0.362 175.176 175.510 0.045 0.000 1.185 83 N CA 0.146 53.231 53.050 0.059 0.000 1.106 83 N CB 0.047 38.571 38.487 0.061 0.000 1.422 83 N HN 0.716 nan 8.380 nan 0.000 0.521 84 Q N 1.951 121.791 119.800 0.067 0.000 2.416 84 Q HA 0.449 4.790 4.340 0.002 0.000 0.281 84 Q C -1.405 174.629 176.000 0.057 0.000 1.067 84 Q CA -0.952 54.861 55.803 0.016 0.000 0.809 84 Q CB 1.563 30.298 28.738 -0.004 0.000 1.418 84 Q HN 0.211 nan 8.270 nan 0.000 0.411 85 L N 1.722 122.907 121.223 -0.063 0.000 2.309 85 L HA 0.532 4.873 4.340 0.002 0.000 0.282 85 L C -0.955 175.880 176.870 -0.058 0.000 1.036 85 L CA -0.785 54.046 54.840 -0.016 0.000 0.806 85 L CB 0.814 42.762 42.059 -0.185 0.000 1.220 85 L HN 0.584 nan 8.230 nan 0.000 0.429 86 F N 2.371 122.341 119.950 0.033 0.000 2.405 86 F HA 0.432 4.961 4.527 0.002 0.000 0.355 86 F C 0.094 175.844 175.800 -0.085 0.000 1.121 86 F CA -0.477 57.508 58.000 -0.024 0.000 1.112 86 F CB 1.659 40.639 39.000 -0.034 0.000 1.126 86 F HN 0.004 nan 8.300 nan 0.000 0.481 87 V N 3.625 123.523 119.914 -0.026 0.000 2.487 87 V HA 0.649 4.770 4.120 0.002 0.000 0.298 87 V C -0.106 175.945 176.094 -0.070 0.000 1.028 87 V CA -1.172 61.093 62.300 -0.058 0.000 0.860 87 V CB 1.482 33.242 31.823 -0.106 0.000 0.991 87 V HN 0.849 nan 8.190 nan 0.000 0.427 88 A N 3.421 126.208 122.820 -0.056 0.000 2.354 88 A HA 0.534 4.855 4.320 0.002 0.000 0.281 88 A C -0.209 177.338 177.584 -0.062 0.000 1.174 88 A CA -0.121 51.879 52.037 -0.063 0.000 0.828 88 A CB 0.173 19.147 19.000 -0.042 0.000 1.099 88 A HN 0.807 nan 8.150 nan 0.000 0.516 89 D N 3.248 123.603 120.400 -0.075 0.000 2.492 89 D HA 0.282 4.924 4.640 0.002 0.000 0.248 89 D C 0.820 177.088 176.300 -0.053 0.000 1.101 89 D CA -0.514 53.445 54.000 -0.068 0.000 0.840 89 D CB 1.102 41.849 40.800 -0.089 0.000 1.209 89 D HN 0.395 nan 8.370 nan 0.000 0.524 90 M N 2.512 122.094 119.600 -0.031 0.000 2.446 90 M HA -0.068 4.413 4.480 0.002 0.000 0.263 90 M C 1.321 177.611 176.300 -0.015 0.000 1.066 90 M CA 1.024 56.314 55.300 -0.016 0.000 1.087 90 M CB -0.190 32.417 32.600 0.012 0.000 1.406 90 M HN 0.300 nan 8.290 nan 0.000 0.459 91 R N -0.676 119.811 120.500 -0.022 0.000 2.287 91 R HA 0.306 4.647 4.340 0.002 0.000 0.197 91 R C 1.759 178.034 176.300 -0.040 0.000 0.900 91 R CA 0.479 56.568 56.100 -0.018 0.000 1.052 91 R CB 0.162 30.468 30.300 0.010 0.000 1.117 91 R HN 0.364 nan 8.270 nan 0.000 0.568 92 L N -0.656 120.536 121.223 -0.051 0.000 2.664 92 L HA 0.302 4.643 4.340 0.002 0.000 0.233 92 L C 1.159 177.974 176.870 -0.091 0.000 1.113 92 L CA 0.410 55.214 54.840 -0.061 0.000 0.896 92 L CB 0.302 42.334 42.059 -0.045 0.000 1.163 92 L HN 0.307 nan 8.230 nan 0.000 0.497 93 G N 1.328 110.066 108.800 -0.104 0.000 2.742 93 G HA2 -0.285 3.676 3.960 0.002 0.000 0.255 93 G HA3 -0.285 3.676 3.960 0.002 0.000 0.255 93 G C -0.804 173.995 174.900 -0.169 0.000 1.322 93 G CA -0.009 44.999 45.100 -0.153 0.000 0.967 93 G HN 0.017 nan 8.290 nan 0.000 0.556 94 L N 1.288 122.383 121.223 -0.213 0.000 2.333 94 L HA 0.858 5.199 4.340 0.002 0.000 0.280 94 L C -0.271 176.480 176.870 -0.200 0.000 1.004 94 L CA -0.681 54.029 54.840 -0.217 0.000 0.820 94 L CB 1.361 43.231 42.059 -0.314 0.000 1.247 94 L HN 0.635 nan 8.230 nan 0.000 0.416 95 L N 5.037 126.161 121.223 -0.166 0.000 2.319 95 L HA 0.735 5.076 4.340 0.002 0.000 0.267 95 L C -0.954 175.757 176.870 -0.266 0.000 1.011 95 L CA -1.189 53.559 54.840 -0.153 0.000 0.818 95 L CB 2.193 44.198 42.059 -0.089 0.000 1.316 95 L HN 0.243 nan 8.230 nan 0.000 0.432 96 V N 2.307 122.044 119.914 -0.295 0.000 2.407 96 V HA 0.425 4.546 4.120 0.002 0.000 0.291 96 V C -0.317 175.642 176.094 -0.226 0.000 1.018 96 V CA -0.550 61.454 62.300 -0.494 0.000 0.842 96 V CB 2.068 33.522 31.823 -0.617 0.000 0.996 96 V HN 0.419 nan 8.190 nan 0.000 0.426 97 V N 5.017 124.810 119.914 -0.202 0.000 2.459 97 V HA 0.494 4.615 4.120 0.002 0.000 0.295 97 V C -0.216 175.816 176.094 -0.104 0.000 1.029 97 V CA -0.799 61.447 62.300 -0.091 0.000 0.874 97 V CB 1.865 33.623 31.823 -0.107 0.000 0.985 97 V HN 0.773 nan 8.190 nan 0.000 0.438 98 Q N 1.547 121.318 119.800 -0.048 0.000 2.260 98 Q HA 0.277 4.619 4.340 0.002 0.000 0.238 98 Q C 1.442 177.424 176.000 -0.030 0.000 0.948 98 Q CA 0.107 55.887 55.803 -0.039 0.000 0.895 98 Q CB 1.229 29.958 28.738 -0.015 0.000 1.218 98 Q HN 0.975 nan 8.270 nan 0.000 0.470 99 T N -2.470 112.077 114.554 -0.011 0.000 2.929 99 T HA -0.172 4.179 4.350 0.002 0.000 0.271 99 T C 0.717 175.456 174.700 0.065 0.000 1.085 99 T CA 1.538 63.663 62.100 0.041 0.000 1.125 99 T CB -0.171 68.751 68.868 0.091 0.000 0.874 99 T HN 0.625 nan 8.240 nan 0.000 0.494 100 D N 0.470 120.896 120.400 0.042 0.000 2.349 100 D HA 0.310 4.951 4.640 0.002 0.000 0.224 100 D C 1.669 177.997 176.300 0.047 0.000 1.029 100 D CA 0.519 54.545 54.000 0.043 0.000 0.879 100 D CB -0.618 40.200 40.800 0.030 0.000 0.906 100 D HN 0.550 nan 8.370 nan 0.000 0.528 101 G N -0.016 108.814 108.800 0.051 0.000 2.258 101 G HA2 -0.290 3.672 3.960 0.002 0.000 0.233 101 G HA3 -0.290 3.672 3.960 0.002 0.000 0.233 101 G C 0.607 175.586 174.900 0.132 0.000 1.006 101 G CA 0.284 45.426 45.100 0.071 0.000 0.620 101 G HN 0.801 nan 8.290 nan 0.000 0.511 102 T N 0.121 114.730 114.554 0.092 0.000 2.926 102 T HA 0.577 4.928 4.350 0.002 0.000 0.307 102 T C 0.012 174.793 174.700 0.136 0.000 1.059 102 T CA 0.551 62.697 62.100 0.078 0.000 1.122 102 T CB 1.194 70.050 68.868 -0.020 0.000 0.972 102 T HN 1.607 nan 8.240 nan 0.000 0.545 103 F N -1.415 118.491 119.950 -0.073 0.000 2.643 103 F HA 0.883 5.412 4.527 0.002 0.000 0.314 103 F C -0.948 174.794 175.800 -0.097 0.000 1.096 103 F CA -1.353 56.587 58.000 -0.099 0.000 0.953 103 F CB 1.602 40.542 39.000 -0.100 0.000 1.345 103 F HN 0.432 nan 8.300 nan 0.000 0.468 104 E N 0.905 121.076 120.200 -0.048 0.000 2.314 104 E HA 0.174 4.525 4.350 0.002 0.000 0.272 104 E C -1.628 174.949 176.600 -0.037 0.000 0.884 104 E CA -0.708 55.614 56.400 -0.130 0.000 0.753 104 E CB 2.610 32.230 29.700 -0.134 0.000 1.213 104 E HN 0.861 nan 8.360 nan 0.000 0.432 105 E N 3.961 124.134 120.200 -0.045 0.000 2.223 105 E HA 0.071 4.423 4.350 0.002 0.000 0.282 105 E C 0.751 177.289 176.600 -0.103 0.000 1.046 105 E CA -0.374 55.999 56.400 -0.045 0.000 0.857 105 E CB 0.496 30.179 29.700 -0.029 0.000 1.055 105 E HN 0.350 nan 8.360 nan 0.000 0.409 106 I N 3.060 123.532 120.570 -0.163 0.000 2.286 106 I HA -0.010 4.162 4.170 0.002 0.000 0.245 106 I C 0.898 176.914 176.117 -0.168 0.000 1.104 106 I CA 1.046 62.216 61.300 -0.217 0.000 1.397 106 I CB -0.904 36.833 38.000 -0.438 0.000 1.072 106 I HN 0.514 nan 8.210 nan 0.000 0.417 107 A N -0.112 122.605 122.820 -0.172 0.000 2.555 107 A HA 0.442 4.764 4.320 0.002 0.000 0.297 107 A C 0.455 177.966 177.584 -0.122 0.000 1.060 107 A CA -0.593 51.369 52.037 -0.125 0.000 0.710 107 A CB 1.043 19.970 19.000 -0.122 0.000 1.282 107 A HN 0.079 nan 8.150 nan 0.000 0.399 108 K N 0.331 120.680 120.400 -0.084 0.000 2.323 108 K HA 0.153 4.474 4.320 0.002 0.000 0.197 108 K C 0.072 176.631 176.600 -0.068 0.000 1.043 108 K CA 0.886 57.126 56.287 -0.079 0.000 0.997 108 K CB 0.266 32.729 32.500 -0.062 0.000 0.807 108 K HN 0.588 nan 8.250 nan 0.000 0.497 109 K N 1.148 121.515 120.400 -0.055 0.000 2.508 109 K HA 0.102 4.423 4.320 0.002 0.000 0.260 109 K C -1.366 175.225 176.600 -0.015 0.000 0.949 109 K CA -0.846 55.424 56.287 -0.028 0.000 0.834 109 K CB 1.909 34.400 32.500 -0.014 0.000 1.365 109 K HN -0.048 nan 8.250 nan 0.000 0.437 110 D N -0.500 119.917 120.400 0.027 0.000 2.447 110 D HA 0.002 4.643 4.640 0.002 0.000 0.265 110 D C 0.973 177.305 176.300 0.053 0.000 1.250 110 D CA -0.429 53.610 54.000 0.066 0.000 1.046 110 D CB 0.314 41.226 40.800 0.186 0.000 1.095 110 D HN 0.392 nan 8.370 nan 0.000 0.555 111 S N -1.446 114.291 115.700 0.062 0.000 2.440 111 S HA -0.200 4.272 4.470 0.002 0.000 0.238 111 S C 1.095 175.712 174.600 0.027 0.000 1.010 111 S CA 0.870 59.093 58.200 0.037 0.000 0.972 111 S CB -0.631 62.587 63.200 0.030 0.000 0.774 111 S HN 0.589 nan 8.310 nan 0.000 0.501 112 E N 0.557 120.776 120.200 0.033 0.000 2.463 112 E HA 0.299 4.650 4.350 0.002 0.000 0.193 112 E C 1.116 177.726 176.600 0.016 0.000 1.041 112 E CA 0.143 56.556 56.400 0.021 0.000 0.879 112 E CB 0.062 29.774 29.700 0.020 0.000 0.997 112 E HN 0.696 nan 8.360 nan 0.000 0.478 113 G N 2.269 111.080 108.800 0.018 0.000 2.159 113 G HA2 -0.320 3.641 3.960 0.002 0.000 0.256 113 G HA3 -0.320 3.641 3.960 0.002 0.000 0.256 113 G C 0.221 175.126 174.900 0.008 0.000 0.977 113 G CA -0.033 45.073 45.100 0.009 0.000 0.652 113 G HN 0.166 nan 8.290 nan 0.000 0.531 114 R N 0.001 120.513 120.500 0.021 0.000 2.490 114 R HA 0.550 4.891 4.340 0.002 0.000 0.278 114 R C 0.678 176.990 176.300 0.019 0.000 1.069 114 R CA -0.748 55.364 56.100 0.020 0.000 1.080 114 R CB 0.494 30.815 30.300 0.034 0.000 1.030 114 R HN 0.208 nan 8.270 nan 0.000 0.491 115 R N 1.549 122.050 120.500 0.001 0.000 2.623 115 R HA 0.030 4.372 4.340 0.002 0.000 0.271 115 R C 0.416 176.721 176.300 0.009 0.000 1.043 115 R CA 0.258 56.350 56.100 -0.014 0.000 1.083 115 R CB 0.304 30.584 30.300 -0.035 0.000 0.974 115 R HN 0.313 nan 8.270 nan 0.000 0.436 116 M N 2.067 121.651 119.600 -0.026 0.000 2.245 116 M HA 0.045 4.527 4.480 0.002 0.000 0.330 116 M C 0.169 176.471 176.300 0.003 0.000 1.098 116 M CA 0.692 55.967 55.300 -0.042 0.000 1.172 116 M CB 0.750 33.255 32.600 -0.159 0.000 1.467 116 M HN 0.498 nan 8.290 nan 0.000 0.454 117 Q N 0.058 119.911 119.800 0.088 0.000 2.226 117 Q HA 0.525 4.866 4.340 0.002 0.000 0.256 117 Q C 0.293 176.312 176.000 0.032 0.000 0.962 117 Q CA -0.647 55.214 55.803 0.096 0.000 0.887 117 Q CB 1.557 30.417 28.738 0.203 0.000 1.282 117 Q HN 0.893 nan 8.270 nan 0.000 0.449 118 G N 0.594 109.398 108.800 0.008 0.000 2.380 118 G HA2 0.199 4.160 3.960 0.002 0.000 0.242 118 G HA3 0.199 4.160 3.960 0.002 0.000 0.242 118 G C -0.440 174.448 174.900 -0.021 0.000 1.298 118 G CA -0.249 44.838 45.100 -0.022 0.000 0.878 118 G HN 0.588 nan 8.290 nan 0.000 0.542 119 C N 2.121 121.394 119.300 -0.045 0.000 2.397 119 C HA 0.471 4.932 4.460 0.002 0.000 0.343 119 C C 1.441 176.406 174.990 -0.042 0.000 1.188 119 C CA -0.748 58.246 59.018 -0.040 0.000 1.992 119 C CB 1.905 29.608 27.740 -0.061 0.000 2.358 119 C HN 0.949 nan 8.230 nan 0.000 0.518 120 N N 0.154 118.831 118.700 -0.038 0.000 2.646 120 N HA 0.080 4.822 4.740 0.002 0.000 0.214 120 N C -0.468 175.047 175.510 0.009 0.000 1.042 120 N CA 0.723 53.767 53.050 -0.009 0.000 0.925 120 N CB 0.504 38.985 38.487 -0.009 0.000 1.383 120 N HN 0.821 nan 8.380 nan 0.000 0.439 121 D N -0.683 119.718 120.400 0.001 0.000 2.596 121 D HA 0.478 5.119 4.640 0.002 0.000 0.262 121 D C -1.151 175.148 176.300 -0.002 0.000 1.210 121 D CA -0.301 53.707 54.000 0.013 0.000 0.873 121 D CB 2.232 43.053 40.800 0.036 0.000 1.408 121 D HN 0.362 nan 8.370 nan 0.000 0.441 122 C N -0.118 119.184 119.300 0.003 0.000 3.239 122 C HA 1.035 5.496 4.460 0.002 0.000 0.317 122 C C -1.288 173.705 174.990 0.005 0.000 1.310 122 C CA -0.854 58.151 59.018 -0.022 0.000 1.371 122 C CB 0.778 28.458 27.740 -0.100 0.000 1.714 122 C HN 0.719 nan 8.230 nan 0.000 0.473 123 A N 1.048 123.877 122.820 0.015 0.000 2.437 123 A HA 0.772 5.093 4.320 0.002 0.000 0.293 123 A C -1.305 176.362 177.584 0.137 0.000 1.038 123 A CA -0.179 51.920 52.037 0.104 0.000 0.708 123 A CB 0.636 19.713 19.000 0.129 0.000 1.251 123 A HN 0.795 nan 8.150 nan 0.000 0.409 124 F N 2.081 122.129 119.950 0.163 0.000 2.399 124 F HA 0.391 4.920 4.527 0.002 0.000 0.342 124 F C 0.872 176.761 175.800 0.148 0.000 1.106 124 F CA -0.111 57.925 58.000 0.061 0.000 1.196 124 F CB 1.288 40.279 39.000 -0.016 0.000 1.163 124 F HN 0.743 nan 8.300 nan 0.000 0.547 125 D N 1.065 121.698 120.400 0.388 0.000 2.437 125 D HA 0.091 4.732 4.640 0.002 0.000 0.259 125 D C 0.282 176.750 176.300 0.281 0.000 1.118 125 D CA -0.356 53.880 54.000 0.395 0.000 1.017 125 D CB 0.259 41.317 40.800 0.431 0.000 1.120 125 D HN 0.349 nan 8.370 nan 0.000 0.541 126 Y N -0.656 119.773 120.300 0.215 0.000 2.680 126 Y HA 0.035 4.586 4.550 0.002 0.000 0.303 126 Y C 1.429 177.348 175.900 0.032 0.000 1.166 126 Y CA 0.375 58.479 58.100 0.006 0.000 1.344 126 Y CB -0.581 37.729 38.460 -0.249 0.000 1.002 126 Y HN 0.538 nan 8.280 nan 0.000 0.537 127 E N -1.306 118.985 120.200 0.152 0.000 2.474 127 E HA 0.177 4.528 4.350 0.002 0.000 0.194 127 E C 1.612 178.151 176.600 -0.101 0.000 1.041 127 E CA 0.498 56.934 56.400 0.061 0.000 0.874 127 E CB 0.137 29.890 29.700 0.088 0.000 0.914 127 E HN 0.459 nan 8.360 nan 0.000 0.498 128 G N 1.692 110.242 108.800 -0.417 0.000 2.176 128 G HA2 -0.196 3.765 3.960 0.002 0.000 0.232 128 G HA3 -0.196 3.765 3.960 0.002 0.000 0.232 128 G C -0.022 174.723 174.900 -0.259 0.000 0.986 128 G CA -0.397 44.285 45.100 -0.696 0.000 0.643 128 G HN 0.125 nan 8.290 nan 0.000 0.522 129 N N 0.176 118.797 118.700 -0.131 0.000 2.514 129 N HA 0.472 5.214 4.740 0.002 0.000 0.277 129 N C -0.506 174.895 175.510 -0.180 0.000 1.126 129 N CA -0.156 52.771 53.050 -0.205 0.000 0.978 129 N CB 1.967 40.278 38.487 -0.293 0.000 1.106 129 N HN 0.266 nan 8.380 nan 0.000 0.461 130 L N 3.078 124.085 121.223 -0.359 0.000 2.280 130 L HA 0.427 4.768 4.340 0.002 0.000 0.287 130 L C -1.357 175.247 176.870 -0.444 0.000 1.023 130 L CA -0.628 53.935 54.840 -0.461 0.000 0.819 130 L CB 0.346 42.032 42.059 -0.622 0.000 1.212 130 L HN 0.427 nan 8.230 nan 0.000 0.420 131 W N 6.663 127.873 121.300 -0.151 0.000 2.338 131 W HA 0.628 5.289 4.660 0.002 0.000 0.307 131 W C -0.422 176.034 176.519 -0.105 0.000 1.167 131 W CA -0.227 57.054 57.345 -0.107 0.000 1.208 131 W CB 0.692 30.081 29.460 -0.119 0.000 1.228 131 W HN 0.280 nan 8.180 nan 0.000 0.499 132 I N 3.010 123.641 120.570 0.103 0.000 2.545 132 I HA 0.391 4.562 4.170 0.002 0.000 0.292 132 I C 0.229 176.384 176.117 0.064 0.000 1.040 132 I CA -1.130 60.205 61.300 0.059 0.000 1.068 132 I CB 2.122 40.144 38.000 0.038 0.000 1.251 132 I HN 0.313 nan 8.210 nan 0.000 0.424 133 T N 1.811 116.366 114.554 0.002 0.000 2.875 133 T HA 0.775 5.126 4.350 0.002 0.000 0.284 133 T C -0.207 174.478 174.700 -0.026 0.000 0.995 133 T CA -0.742 61.320 62.100 -0.063 0.000 1.060 133 T CB 1.748 70.546 68.868 -0.117 0.000 0.967 133 T HN 0.737 nan 8.240 nan 0.000 0.476 134 A N 4.403 127.198 122.820 -0.041 0.000 2.893 134 A HA 0.580 4.901 4.320 0.002 0.000 0.333 134 A C -1.869 175.646 177.584 -0.115 0.000 1.152 134 A CA -1.436 50.603 52.037 0.003 0.000 0.782 134 A CB 0.925 20.078 19.000 0.254 0.000 1.108 134 A HN 0.680 nan 8.150 nan 0.000 0.469 135 P HA 0.082 nan 4.420 nan 0.000 0.235 135 P C 0.803 177.883 177.300 -0.366 0.000 1.177 135 P CA 0.949 63.698 63.100 -0.584 0.000 0.785 135 P CB 0.360 31.206 31.700 -1.423 0.000 0.885 136 A N 0.464 123.188 122.820 -0.159 0.000 2.259 136 A HA 0.575 4.896 4.320 0.002 0.000 0.278 136 A C 1.003 178.682 177.584 0.158 0.000 1.107 136 A CA -0.019 52.035 52.037 0.028 0.000 0.828 136 A CB -0.420 18.582 19.000 0.003 0.000 1.111 136 A HN 0.185 nan 8.150 nan 0.000 0.498 137 G N -0.953 107.923 108.800 0.127 0.000 2.516 137 G HA2 0.446 4.407 3.960 0.002 0.000 0.276 137 G HA3 0.446 4.407 3.960 0.002 0.000 0.276 137 G C -0.193 174.693 174.900 -0.023 0.000 1.390 137 G CA -0.572 44.523 45.100 -0.009 0.000 1.050 137 G HN 0.807 nan 8.290 nan 0.000 0.519 138 E N -0.713 119.445 120.200 -0.070 0.000 2.437 138 E HA 0.176 4.528 4.350 0.002 0.000 0.263 138 E C 0.813 177.376 176.600 -0.061 0.000 1.030 138 E CA -0.218 56.147 56.400 -0.058 0.000 0.934 138 E CB 0.988 30.641 29.700 -0.077 0.000 0.943 138 E HN 0.390 nan 8.360 nan 0.000 0.444 139 V N 0.062 119.935 119.914 -0.068 0.000 3.237 139 V HA 0.290 4.411 4.120 0.002 0.000 0.305 139 V C 0.548 176.562 176.094 -0.133 0.000 1.096 139 V CA -0.550 61.699 62.300 -0.086 0.000 1.130 139 V CB 0.523 32.290 31.823 -0.093 0.000 1.048 139 V HN 0.756 nan 8.190 nan 0.000 0.484 140 A N 3.786 126.508 122.820 -0.163 0.000 2.547 140 A HA 0.354 4.675 4.320 0.002 0.000 0.233 140 A C -0.576 176.778 177.584 -0.383 0.000 1.067 140 A CA -0.152 51.682 52.037 -0.339 0.000 0.763 140 A CB -0.627 18.171 19.000 -0.338 0.000 1.007 140 A HN 0.964 nan 8.150 nan 0.000 0.506 141 P HA 0.135 nan 4.420 nan 0.000 0.249 141 P C 0.394 177.452 177.300 -0.404 0.000 1.241 141 P CA 0.795 63.344 63.100 -0.917 0.000 0.781 141 P CB -0.321 30.922 31.700 -0.760 0.000 1.088 142 A N 0.656 123.331 122.820 -0.242 0.000 2.425 142 A HA 0.104 4.426 4.320 0.002 0.000 0.242 142 A C -0.157 177.380 177.584 -0.078 0.000 1.077 142 A CA -0.074 51.887 52.037 -0.127 0.000 0.781 142 A CB -0.368 18.567 19.000 -0.107 0.000 1.020 142 A HN 0.028 nan 8.150 nan 0.000 0.494 143 D N 1.112 121.489 120.400 -0.038 0.000 2.417 143 D HA 0.433 5.074 4.640 0.002 0.000 0.250 143 D C 0.826 177.118 176.300 -0.012 0.000 1.166 143 D CA 1.121 55.118 54.000 -0.005 0.000 0.881 143 D CB 0.893 41.694 40.800 0.000 0.000 1.164 143 D HN 0.784 nan 8.370 nan 0.000 0.467 144 A N 2.740 125.568 122.820 0.013 0.000 2.387 144 A HA 0.537 4.858 4.320 0.002 0.000 0.251 144 A C 0.652 178.255 177.584 0.031 0.000 1.113 144 A CA 0.088 52.138 52.037 0.022 0.000 0.794 144 A CB 0.598 19.624 19.000 0.043 0.000 1.069 144 A HN 0.541 nan 8.150 nan 0.000 0.506 145 T N -2.503 112.091 114.554 0.068 0.000 2.726 145 T HA 0.548 4.899 4.350 0.002 0.000 0.314 145 T C -1.376 173.467 174.700 0.238 0.000 1.836 145 T CA 0.255 62.432 62.100 0.127 0.000 0.999 145 T CB 0.377 69.286 68.868 0.067 0.000 1.800 145 T HN 2.272 nan 8.240 nan 0.000 0.507 146 A N 0.826 123.855 122.820 0.347 0.000 2.498 146 A HA 0.761 5.082 4.320 0.002 0.000 0.298 146 A C 0.425 178.150 177.584 0.234 0.000 1.075 146 A CA 0.035 52.275 52.037 0.338 0.000 0.714 146 A CB 1.625 20.826 19.000 0.336 0.000 1.299 146 A HN 1.505 nan 8.150 nan 0.000 0.407 147 S N 1.215 116.807 115.700 -0.179 0.000 2.526 147 S HA 0.143 4.614 4.470 0.002 0.000 0.247 147 S C 0.947 175.506 174.600 -0.069 0.000 1.076 147 S CA -0.212 57.560 58.200 -0.714 0.000 1.105 147 S CB -0.229 62.290 63.200 -1.135 0.000 0.793 147 S HN 0.575 nan 8.310 nan 0.000 0.458 148 M N 0.903 120.617 119.600 0.190 0.000 2.200 148 M HA 0.046 4.527 4.480 0.002 0.000 0.265 148 M C 1.716 178.025 176.300 0.015 0.000 1.066 148 M CA 1.708 57.082 55.300 0.124 0.000 1.127 148 M CB -0.828 31.756 32.600 -0.026 0.000 1.379 148 M HN 0.474 nan 8.290 nan 0.000 0.420 149 Q N -0.945 118.855 119.800 -0.000 0.000 2.462 149 Q HA 0.097 4.438 4.340 0.002 0.000 0.224 149 Q C 0.316 176.303 176.000 -0.020 0.000 0.911 149 Q CA 0.409 56.212 55.803 -0.001 0.000 0.925 149 Q CB 0.488 29.239 28.738 0.021 0.000 1.063 149 Q HN 0.260 nan 8.270 nan 0.000 0.572 150 E N 1.004 121.172 120.200 -0.054 0.000 2.312 150 E HA 0.200 4.552 4.350 0.002 0.000 0.259 150 E C -0.539 175.925 176.600 -0.226 0.000 1.122 150 E CA -0.141 56.222 56.400 -0.061 0.000 0.922 150 E CB 0.676 30.447 29.700 0.119 0.000 1.109 150 E HN 0.009 nan 8.360 nan 0.000 0.442 151 K N 1.681 122.008 120.400 -0.122 0.000 2.526 151 K HA 0.202 4.524 4.320 0.002 0.000 0.214 151 K C -0.271 176.294 176.600 -0.059 0.000 1.088 151 K CA -0.142 56.060 56.287 -0.142 0.000 1.058 151 K CB -0.128 32.321 32.500 -0.087 0.000 1.653 151 K HN 0.336 nan 8.250 nan 0.000 0.521 152 F N -2.059 117.890 119.950 -0.002 0.000 2.772 152 F HA 0.361 4.889 4.527 0.002 0.000 0.316 152 F C 0.603 176.389 175.800 -0.023 0.000 1.114 152 F CA -1.212 56.777 58.000 -0.018 0.000 1.191 152 F CB -0.136 38.853 39.000 -0.017 0.000 1.065 152 F HN 0.065 nan 8.300 nan 0.000 0.534 153 G N 1.044 109.795 108.800 -0.082 0.000 2.442 153 G HA2 0.445 4.407 3.960 0.002 0.000 0.249 153 G HA3 0.445 4.407 3.960 0.002 0.000 0.249 153 G C -0.474 174.456 174.900 0.049 0.000 1.263 153 G CA -0.041 45.033 45.100 -0.044 0.000 0.846 153 G HN 0.312 nan 8.290 nan 0.000 0.555 154 S N 0.112 115.795 115.700 -0.027 0.000 2.715 154 S HA 0.713 5.184 4.470 0.002 0.000 0.307 154 S C -0.614 173.859 174.600 -0.212 0.000 1.119 154 S CA -0.655 57.475 58.200 -0.117 0.000 0.937 154 S CB 1.517 64.547 63.200 -0.284 0.000 1.150 154 S HN 0.429 nan 8.310 nan 0.000 0.521 155 I N 1.538 121.939 120.570 -0.282 0.000 2.498 155 I HA 0.463 4.634 4.170 0.002 0.000 0.290 155 I C -1.370 174.574 176.117 -0.289 0.000 1.032 155 I CA -0.538 60.632 61.300 -0.218 0.000 1.073 155 I CB 1.191 39.092 38.000 -0.165 0.000 1.251 155 I HN 0.642 nan 8.210 nan 0.000 0.426 156 Y N 3.414 123.689 120.300 -0.041 0.000 2.598 156 Y HA 0.574 5.125 4.550 0.002 0.000 0.340 156 Y C 0.056 175.877 175.900 -0.133 0.000 1.038 156 Y CA -0.612 57.449 58.100 -0.065 0.000 1.100 156 Y CB 2.156 40.578 38.460 -0.063 0.000 1.281 156 Y HN 0.576 nan 8.280 nan 0.000 0.488 157 C N 3.127 122.395 119.300 -0.053 0.000 2.383 157 C HA 0.517 4.978 4.460 0.002 0.000 0.330 157 C C -1.303 173.545 174.990 -0.237 0.000 1.168 157 C CA -0.915 57.827 59.018 -0.460 0.000 1.374 157 C CB -1.366 25.814 27.740 -0.932 0.000 2.014 157 C HN 0.673 nan 8.230 nan 0.000 0.439 158 F N 6.948 126.682 119.950 -0.361 0.000 2.350 158 F HA 0.465 4.993 4.527 0.002 0.000 0.365 158 F C 0.985 176.623 175.800 -0.270 0.000 1.122 158 F CA -0.181 57.674 58.000 -0.242 0.000 1.139 158 F CB 0.858 39.747 39.000 -0.186 0.000 1.220 158 F HN 0.748 nan 8.300 nan 0.000 0.499 159 T N 0.862 115.055 114.554 -0.601 0.000 2.813 159 T HA 0.125 4.476 4.350 0.002 0.000 0.297 159 T C 1.544 175.899 174.700 -0.575 0.000 1.036 159 T CA 0.089 61.882 62.100 -0.512 0.000 1.044 159 T CB 1.001 69.660 68.868 -0.350 0.000 0.993 159 T HN 0.695 nan 8.240 nan 0.000 0.535 160 T N -1.348 113.002 114.554 -0.339 0.000 2.881 160 T HA -0.147 4.204 4.350 0.002 0.000 0.270 160 T C 1.264 175.829 174.700 -0.225 0.000 1.068 160 T CA 1.324 63.278 62.100 -0.244 0.000 1.131 160 T CB -0.576 68.208 68.868 -0.140 0.000 0.871 160 T HN 0.847 nan 8.240 nan 0.000 0.479 161 D N 0.901 121.161 120.400 -0.233 0.000 2.328 161 D HA 0.195 4.836 4.640 0.002 0.000 0.226 161 D C 1.472 177.653 176.300 -0.197 0.000 1.066 161 D CA 0.516 54.417 54.000 -0.166 0.000 0.861 161 D CB -0.514 40.216 40.800 -0.116 0.000 0.912 161 D HN 0.642 nan 8.370 nan 0.000 0.521 162 G N 0.785 109.351 108.800 -0.391 0.000 2.131 162 G HA2 -0.258 3.703 3.960 0.002 0.000 0.223 162 G HA3 -0.258 3.703 3.960 0.002 0.000 0.223 162 G C -0.161 174.602 174.900 -0.228 0.000 0.990 162 G CA -0.296 44.583 45.100 -0.368 0.000 0.671 162 G HN 0.439 nan 8.290 nan 0.000 0.521 163 Q N -0.662 118.954 119.800 -0.306 0.000 2.278 163 Q HA 0.648 4.989 4.340 0.002 0.000 0.257 163 Q C 0.107 176.107 176.000 -0.001 0.000 0.928 163 Q CA -0.664 55.078 55.803 -0.103 0.000 0.932 163 Q CB 1.451 30.125 28.738 -0.108 0.000 1.221 163 Q HN 0.255 nan 8.270 nan 0.000 0.434 164 M N 4.633 124.327 119.600 0.158 0.000 2.152 164 M HA 0.355 4.836 4.480 0.002 0.000 0.354 164 M C -1.694 174.689 176.300 0.138 0.000 1.173 164 M CA 0.008 55.433 55.300 0.207 0.000 1.110 164 M CB 0.064 32.736 32.600 0.120 0.000 1.366 164 M HN 0.498 nan 8.290 nan 0.000 0.415 165 I N 3.303 123.943 120.570 0.116 0.000 2.354 165 I HA 0.302 4.473 4.170 0.002 0.000 0.292 165 I C 0.016 176.219 176.117 0.144 0.000 0.989 165 I CA -0.696 60.660 61.300 0.094 0.000 1.188 165 I CB 1.640 39.633 38.000 -0.012 0.000 1.342 165 I HN 0.566 nan 8.210 nan 0.000 0.457 166 Q N 4.998 124.855 119.800 0.095 0.000 2.296 166 Q HA 0.156 4.498 4.340 0.002 0.000 0.263 166 Q C 0.666 176.600 176.000 -0.109 0.000 1.026 166 Q CA -0.327 55.383 55.803 -0.155 0.000 0.912 166 Q CB 1.258 29.866 28.738 -0.217 0.000 1.198 166 Q HN 0.758 nan 8.270 nan 0.000 0.407 167 V N 0.117 119.959 119.914 -0.120 0.000 3.590 167 V HA 0.330 4.451 4.120 0.002 0.000 0.265 167 V C 0.141 176.197 176.094 -0.063 0.000 1.239 167 V CA 0.414 62.679 62.300 -0.058 0.000 1.117 167 V CB 0.415 32.241 31.823 0.005 0.000 0.818 167 V HN 0.700 nan 8.190 nan 0.000 0.451 168 D N -2.170 118.181 120.400 -0.082 0.000 2.798 168 D HA 0.516 5.158 4.640 0.002 0.000 0.265 168 D C -0.848 175.451 176.300 -0.001 0.000 1.223 168 D CA 0.439 54.437 54.000 -0.002 0.000 0.743 168 D CB 1.928 42.798 40.800 0.116 0.000 1.276 168 D HN 0.154 nan 8.370 nan 0.000 0.421 169 T N -0.610 113.958 114.554 0.023 0.000 2.626 169 T HA 0.659 5.010 4.350 0.002 0.000 0.299 169 T C -0.999 173.674 174.700 -0.045 0.000 1.181 169 T CA 1.027 63.144 62.100 0.028 0.000 1.053 169 T CB 0.519 69.374 68.868 -0.022 0.000 1.566 169 T HN 1.431 nan 8.240 nan 0.000 0.486 170 A N 0.147 122.940 122.820 -0.045 0.000 2.996 170 A HA -0.053 4.269 4.320 0.002 0.000 0.257 170 A C -0.309 177.102 177.584 -0.288 0.000 1.394 170 A CA 0.708 52.656 52.037 -0.147 0.000 0.820 170 A CB -2.711 16.167 19.000 -0.202 0.000 1.054 170 A HN 0.575 nan 8.150 nan 0.000 0.619 171 F N -0.430 119.415 119.950 -0.175 0.000 2.425 171 F HA 0.536 5.065 4.527 0.002 0.000 0.331 171 F C 0.938 176.632 175.800 -0.177 0.000 1.085 171 F CA -0.028 57.854 58.000 -0.196 0.000 1.028 171 F CB 1.470 40.358 39.000 -0.186 0.000 1.177 171 F HN 0.336 nan 8.300 nan 0.000 0.487 172 Q N 3.793 123.657 119.800 0.105 0.000 2.571 172 Q HA 0.231 4.572 4.340 0.002 0.000 0.222 172 Q C -1.070 175.033 176.000 0.172 0.000 1.167 172 Q CA -0.495 55.338 55.803 0.049 0.000 0.966 172 Q CB -0.189 28.584 28.738 0.058 0.000 1.274 172 Q HN 0.679 nan 8.270 nan 0.000 0.552 173 F N 3.166 123.067 119.950 -0.082 0.000 2.685 173 F HA -0.173 4.356 4.527 0.003 0.000 0.336 173 F C -2.254 173.521 175.800 -0.042 0.000 1.061 173 F CA -0.237 57.718 58.000 -0.074 0.000 1.118 173 F CB -0.296 38.654 39.000 -0.084 0.000 1.436 173 F HN 0.452 nan 8.300 nan 0.000 0.816 174 P HA 0.091 nan 4.420 nan 0.000 0.271 174 P C -0.186 177.068 177.300 -0.076 0.000 1.216 174 P CA 0.206 63.205 63.100 -0.169 0.000 0.771 174 P CB 1.548 32.977 31.700 -0.451 0.000 0.864 175 N N 1.906 120.614 118.700 0.013 0.000 3.153 175 N HA 0.124 4.865 4.740 0.002 0.000 0.177 175 N C 0.634 176.161 175.510 0.028 0.000 1.389 175 N CA 0.228 53.325 53.050 0.078 0.000 1.117 175 N CB -0.156 38.441 38.487 0.182 0.000 1.201 175 N HN 0.425 nan 8.380 nan 0.000 0.503 176 G N 1.176 110.002 108.800 0.043 0.000 2.594 176 G HA2 0.444 4.405 3.960 0.002 0.000 0.243 176 G HA3 0.444 4.405 3.960 0.002 0.000 0.243 176 G C -0.461 174.423 174.900 -0.027 0.000 1.229 176 G CA -0.050 45.064 45.100 0.023 0.000 0.843 176 G HN 0.459 nan 8.290 nan 0.000 0.578 177 I N -0.151 120.400 120.570 -0.033 0.000 2.841 177 I HA 0.676 4.847 4.170 0.002 0.000 0.298 177 I C -0.685 175.390 176.117 -0.071 0.000 1.304 177 I CA -0.783 60.477 61.300 -0.067 0.000 1.019 177 I CB 2.064 40.037 38.000 -0.044 0.000 1.282 177 I HN 0.872 nan 8.210 nan 0.000 0.432 178 A N 5.344 128.086 122.820 -0.130 0.000 2.606 178 A HA 0.815 5.136 4.320 0.002 0.000 0.293 178 A C -2.059 175.455 177.584 -0.115 0.000 1.082 178 A CA -0.534 51.442 52.037 -0.102 0.000 0.685 178 A CB 1.934 20.763 19.000 -0.284 0.000 1.284 178 A HN 0.426 nan 8.150 nan 0.000 0.408 179 V N 1.308 121.213 119.914 -0.016 0.000 2.487 179 V HA 0.567 4.688 4.120 0.002 0.000 0.298 179 V C 0.171 176.049 176.094 -0.360 0.000 1.028 179 V CA -0.613 61.513 62.300 -0.291 0.000 0.860 179 V CB 1.616 33.197 31.823 -0.403 0.000 0.991 179 V HN 0.917 nan 8.190 nan 0.000 0.427 180 R N 3.663 123.791 120.500 -0.620 0.000 2.368 180 R HA 0.488 4.829 4.340 0.002 0.000 0.302 180 R C -0.913 174.855 176.300 -0.887 0.000 1.002 180 R CA -0.461 55.118 56.100 -0.869 0.000 0.929 180 R CB 0.682 30.444 30.300 -0.896 0.000 1.073 180 R HN 0.818 nan 8.270 nan 0.000 0.464 181 H N 3.627 122.475 119.070 -0.369 0.000 2.679 181 H HA 0.297 4.854 4.556 0.002 0.000 0.367 181 H C 0.161 175.611 175.328 0.203 0.000 1.162 181 H CA -0.856 55.159 56.048 -0.055 0.000 1.181 181 H CB 1.738 31.379 29.762 -0.203 0.000 1.693 181 H HN 0.345 nan 8.280 nan 0.000 0.538 182 M N 1.148 120.962 119.600 0.358 0.000 2.197 182 M HA 0.035 4.516 4.480 0.002 0.000 0.305 182 M C 1.305 177.687 176.300 0.136 0.000 1.162 182 M CA -0.282 55.100 55.300 0.136 0.000 1.099 182 M CB 0.252 32.821 32.600 -0.051 0.000 1.430 182 M HN 0.530 nan 8.290 nan 0.000 0.481 183 N N 1.351 120.092 118.700 0.069 0.000 2.520 183 N HA -0.123 4.619 4.740 0.002 0.000 0.185 183 N C 0.513 176.057 175.510 0.057 0.000 1.068 183 N CA 0.748 53.836 53.050 0.064 0.000 0.911 183 N CB -0.216 38.290 38.487 0.033 0.000 0.961 183 N HN 0.522 nan 8.380 nan 0.000 0.446 184 D N -1.435 118.998 120.400 0.056 0.000 2.328 184 D HA 0.139 4.781 4.640 0.002 0.000 0.221 184 D C 1.188 177.537 176.300 0.082 0.000 1.072 184 D CA 0.328 54.355 54.000 0.045 0.000 0.850 184 D CB -0.242 40.573 40.800 0.025 0.000 0.922 184 D HN 0.137 nan 8.370 nan 0.000 0.516 185 G N 0.818 109.711 108.800 0.155 0.000 2.175 185 G HA2 -0.334 3.627 3.960 0.002 0.000 0.244 185 G HA3 -0.334 3.627 3.960 0.002 0.000 0.244 185 G C 0.295 175.384 174.900 0.316 0.000 0.982 185 G CA -0.019 45.238 45.100 0.261 0.000 0.641 185 G HN 0.599 nan 8.290 nan 0.000 0.527 186 R N 1.346 121.990 120.500 0.239 0.000 2.370 186 R HA 0.437 4.778 4.340 0.002 0.000 0.309 186 R C -2.444 174.034 176.300 0.295 0.000 1.059 186 R CA -1.358 54.878 56.100 0.226 0.000 0.981 186 R CB 0.519 30.890 30.300 0.118 0.000 0.972 186 R HN 0.087 nan 8.270 nan 0.000 0.437 187 P HA 0.065 nan 4.420 nan 0.000 0.276 187 P C -1.205 176.110 177.300 0.025 0.000 1.235 187 P CA 0.153 63.223 63.100 -0.051 0.000 0.772 187 P CB 0.309 31.986 31.700 -0.037 0.000 0.871 188 Y N 1.084 121.237 120.300 -0.246 0.000 2.476 188 Y HA 0.437 4.988 4.550 0.002 0.000 0.261 188 Y C 0.017 175.801 175.900 -0.193 0.000 1.077 188 Y CA -0.358 57.643 58.100 -0.165 0.000 1.240 188 Y CB 0.641 39.043 38.460 -0.098 0.000 1.317 188 Y HN 0.234 nan 8.280 nan 0.000 0.540 189 Q N 1.774 121.175 119.800 -0.666 0.000 2.289 189 Q HA 0.486 4.827 4.340 0.002 0.000 0.270 189 Q C -2.378 173.289 176.000 -0.554 0.000 1.038 189 Q CA -1.091 54.374 55.803 -0.563 0.000 0.812 189 Q CB 2.700 31.030 28.738 -0.679 0.000 1.300 189 Q HN 0.404 nan 8.270 nan 0.000 0.427 190 L N 4.721 125.679 121.223 -0.441 0.000 2.307 190 L HA 0.569 4.910 4.340 0.002 0.000 0.284 190 L C -1.490 175.214 176.870 -0.277 0.000 1.023 190 L CA -0.440 54.123 54.840 -0.461 0.000 0.810 190 L CB 1.384 43.083 42.059 -0.601 0.000 1.231 190 L HN 0.590 nan 8.230 nan 0.000 0.423 191 I N 6.289 126.675 120.570 -0.306 0.000 2.406 191 I HA 0.445 4.616 4.170 0.002 0.000 0.290 191 I C -0.590 175.433 176.117 -0.157 0.000 0.999 191 I CA -0.576 60.549 61.300 -0.291 0.000 1.124 191 I CB 1.693 39.382 38.000 -0.518 0.000 1.289 191 I HN 0.260 nan 8.210 nan 0.000 0.441 192 V N 5.130 125.031 119.914 -0.023 0.000 2.540 192 V HA 0.649 4.770 4.120 0.002 0.000 0.302 192 V C 0.345 176.474 176.094 0.058 0.000 1.035 192 V CA -0.846 61.434 62.300 -0.033 0.000 0.873 192 V CB 1.854 33.607 31.823 -0.116 0.000 0.992 192 V HN 0.848 nan 8.190 nan 0.000 0.428 193 A N 3.382 126.209 122.820 0.011 0.000 2.320 193 A HA 0.599 4.920 4.320 0.002 0.000 0.287 193 A C 0.029 177.695 177.584 0.135 0.000 1.181 193 A CA -0.297 51.793 52.037 0.088 0.000 0.831 193 A CB 0.318 19.354 19.000 0.060 0.000 1.102 193 A HN 0.896 nan 8.150 nan 0.000 0.513 194 E N 3.783 124.152 120.200 0.281 0.000 2.121 194 E HA 0.287 4.639 4.350 0.002 0.000 0.255 194 E C 0.902 177.643 176.600 0.234 0.000 0.906 194 E CA -0.432 56.166 56.400 0.329 0.000 0.745 194 E CB 0.575 30.635 29.700 0.600 0.000 1.155 194 E HN 0.819 nan 8.360 nan 0.000 0.424 195 M N 6.319 126.028 119.600 0.182 0.000 2.255 195 M HA -0.111 4.370 4.480 0.002 0.000 0.260 195 M C -0.966 175.362 176.300 0.048 0.000 1.069 195 M CA 2.178 57.536 55.300 0.097 0.000 1.089 195 M CB -0.615 31.996 32.600 0.018 0.000 1.269 195 M HN 0.383 nan 8.290 nan 0.000 0.434 196 P HA -0.125 nan 4.420 nan 0.000 0.219 196 P C 1.040 178.354 177.300 0.024 0.000 1.146 196 P CA 2.241 65.334 63.100 -0.013 0.000 0.808 196 P CB -0.719 30.965 31.700 -0.027 0.000 0.779 197 T N -4.353 110.254 114.554 0.088 0.000 3.148 197 T HA 0.097 4.448 4.350 0.002 0.000 0.253 197 T C 0.817 175.567 174.700 0.083 0.000 1.134 197 T CA -0.097 62.064 62.100 0.102 0.000 1.051 197 T CB -0.675 68.305 68.868 0.187 0.000 0.959 197 T HN -0.075 nan 8.240 nan 0.000 0.525 198 K N 0.506 120.949 120.400 0.071 0.000 3.129 198 K HA -0.126 4.195 4.320 0.002 0.000 0.273 198 K C -0.577 176.067 176.600 0.073 0.000 1.123 198 K CA 0.859 57.187 56.287 0.069 0.000 0.800 198 K CB -2.016 30.511 32.500 0.045 0.000 1.238 198 K HN 0.613 nan 8.250 nan 0.000 0.492 199 K N 0.199 120.633 120.400 0.056 0.000 2.318 199 K HA 0.619 4.941 4.320 0.002 0.000 0.249 199 K C 0.024 176.585 176.600 -0.064 0.000 0.942 199 K CA -0.861 55.364 56.287 -0.105 0.000 0.808 199 K CB 1.767 34.103 32.500 -0.274 0.000 1.189 199 K HN -0.049 nan 8.250 nan 0.000 0.428 200 L N 2.326 123.427 121.223 -0.203 0.000 2.325 200 L HA 0.457 4.799 4.340 0.002 0.000 0.281 200 L C -1.205 175.608 176.870 -0.096 0.000 1.004 200 L CA -0.785 54.018 54.840 -0.062 0.000 0.823 200 L CB 0.804 42.811 42.059 -0.086 0.000 1.236 200 L HN 0.494 nan 8.230 nan 0.000 0.415 201 W N 1.872 123.189 121.300 0.028 0.000 2.512 201 W HA 0.555 5.217 4.660 0.002 0.000 0.335 201 W C 0.349 176.833 176.519 -0.058 0.000 1.088 201 W CA -0.302 57.050 57.345 0.012 0.000 1.236 201 W CB 1.898 31.419 29.460 0.101 0.000 1.307 201 W HN 0.438 nan 8.180 nan 0.000 0.567 202 S N 1.227 116.999 115.700 0.120 0.000 2.566 202 S HA 0.782 5.253 4.470 0.002 0.000 0.298 202 S C -1.539 173.010 174.600 -0.086 0.000 1.083 202 S CA -0.802 57.383 58.200 -0.024 0.000 0.978 202 S CB 1.532 64.690 63.200 -0.071 0.000 1.073 202 S HN 0.375 nan 8.310 nan 0.000 0.491 203 Y N -0.349 119.908 120.300 -0.072 0.000 2.553 203 Y HA 0.453 5.004 4.550 0.002 0.000 0.347 203 Y C -0.552 175.278 175.900 -0.117 0.000 1.019 203 Y CA -0.985 57.081 58.100 -0.057 0.000 1.032 203 Y CB 1.598 40.007 38.460 -0.084 0.000 1.284 203 Y HN 0.613 nan 8.280 nan 0.000 0.466 204 D N 2.659 123.129 120.400 0.116 0.000 2.249 204 D HA 0.334 4.975 4.640 0.002 0.000 0.246 204 D C -0.378 175.931 176.300 0.014 0.000 1.114 204 D CA 0.053 54.082 54.000 0.049 0.000 0.854 204 D CB 1.463 42.309 40.800 0.076 0.000 1.132 204 D HN 0.383 nan 8.370 nan 0.000 0.461 205 I N 2.914 123.452 120.570 -0.054 0.000 2.325 205 I HA 0.056 4.228 4.170 0.002 0.000 0.291 205 I C 1.480 177.614 176.117 0.029 0.000 1.019 205 I CA -0.335 60.921 61.300 -0.073 0.000 1.302 205 I CB 1.045 38.928 38.000 -0.194 0.000 1.401 205 I HN 0.011 nan 8.210 nan 0.000 0.485 206 K N 4.375 124.810 120.400 0.058 0.000 2.353 206 K HA 0.392 4.713 4.320 0.002 0.000 0.195 206 K C 0.470 177.117 176.600 0.078 0.000 1.031 206 K CA -0.029 56.298 56.287 0.067 0.000 1.079 206 K CB 1.160 33.697 32.500 0.062 0.000 0.857 206 K HN 0.918 nan 8.250 nan 0.000 0.535 207 G N 1.180 110.045 108.800 0.109 0.000 2.341 207 G HA2 0.080 4.041 3.960 0.002 0.000 0.293 207 G HA3 0.080 4.041 3.960 0.002 0.000 0.293 207 G C -3.162 171.842 174.900 0.172 0.000 1.298 207 G CA -1.063 44.107 45.100 0.117 0.000 0.868 207 G HN -0.287 nan 8.290 nan 0.000 0.540 208 P HA 0.362 nan 4.420 nan 0.000 0.258 208 P C 0.711 178.014 177.300 0.005 0.000 1.187 208 P CA 1.890 65.017 63.100 0.046 0.000 0.767 208 P CB 0.980 32.661 31.700 -0.032 0.000 0.770 209 A N 3.037 125.815 122.820 -0.071 0.000 2.861 209 A HA -0.270 4.052 4.320 0.002 0.000 0.261 209 A C 0.150 177.802 177.584 0.113 0.000 1.351 209 A CA 1.153 53.136 52.037 -0.091 0.000 0.904 209 A CB -2.350 16.557 19.000 -0.155 0.000 1.076 209 A HN 0.580 nan 8.150 nan 0.000 0.729 210 K N 0.319 120.850 120.400 0.219 0.000 2.464 210 K HA 0.650 4.972 4.320 0.002 0.000 0.252 210 K C -0.152 176.531 176.600 0.139 0.000 1.000 210 K CA -0.076 56.296 56.287 0.142 0.000 0.951 210 K CB 1.074 33.632 32.500 0.095 0.000 1.183 210 K HN 0.709 nan 8.250 nan 0.000 0.445 211 I N -0.385 120.240 120.570 0.091 0.000 2.892 211 I HA 0.592 4.763 4.170 0.002 0.000 0.306 211 I C -0.657 175.534 176.117 0.123 0.000 1.078 211 I CA -0.873 60.451 61.300 0.039 0.000 1.032 211 I CB 2.178 40.073 38.000 -0.176 0.000 1.229 211 I HN 0.586 nan 8.210 nan 0.000 0.435 212 E N 2.292 122.613 120.200 0.200 0.000 2.447 212 E HA 0.333 4.684 4.350 0.002 0.000 0.279 212 E C -0.805 175.909 176.600 0.191 0.000 1.053 212 E CA -1.120 55.399 56.400 0.198 0.000 0.840 212 E CB 0.836 30.602 29.700 0.111 0.000 1.409 212 E HN 0.723 nan 8.360 nan 0.000 0.461 213 N N 0.650 119.416 118.700 0.110 0.000 2.727 213 N HA -0.205 4.536 4.740 0.002 0.000 0.251 213 N C -1.102 174.392 175.510 -0.026 0.000 1.040 213 N CA 1.080 54.160 53.050 0.050 0.000 0.712 213 N CB -0.812 37.709 38.487 0.056 0.000 0.912 213 N HN 0.559 nan 8.380 nan 0.000 0.545 214 K N 1.341 121.664 120.400 -0.128 0.000 2.447 214 K HA 0.071 4.392 4.320 0.002 0.000 0.281 214 K C -0.421 176.165 176.600 -0.023 0.000 1.031 214 K CA 0.451 56.504 56.287 -0.390 0.000 1.019 214 K CB 0.310 32.513 32.500 -0.495 0.000 0.918 214 K HN 0.303 nan 8.250 nan 0.000 0.476 215 K N 2.223 122.674 120.400 0.085 0.000 2.555 215 K HA 0.235 4.556 4.320 0.002 0.000 0.279 215 K C -1.324 175.261 176.600 -0.024 0.000 0.986 215 K CA -1.001 55.356 56.287 0.118 0.000 0.880 215 K CB 2.076 34.596 32.500 0.033 0.000 1.474 215 K HN 0.213 nan 8.250 nan 0.000 0.433 216 V N 2.195 121.889 119.914 -0.365 0.000 2.415 216 V HA -0.007 4.115 4.120 0.002 0.000 0.267 216 V C 0.277 176.183 176.094 -0.315 0.000 1.042 216 V CA 0.293 62.200 62.300 -0.655 0.000 1.000 216 V CB 0.269 31.642 31.823 -0.750 0.000 1.015 216 V HN 0.818 nan 8.190 nan 0.000 0.478 217 W N 4.997 126.041 121.300 -0.426 0.000 2.588 217 W HA 0.430 5.091 4.660 0.002 0.000 0.277 217 W C 0.993 177.298 176.519 -0.358 0.000 1.221 217 W CA 0.760 57.925 57.345 -0.301 0.000 1.355 217 W CB 0.329 29.655 29.460 -0.222 0.000 1.083 217 W HN 0.619 nan 8.180 nan 0.000 0.581 218 G N -0.444 108.121 108.800 -0.391 0.000 2.660 218 G HA2 0.392 4.353 3.960 0.002 0.000 0.294 218 G HA3 0.392 4.353 3.960 0.002 0.000 0.294 218 G C -2.080 172.513 174.900 -0.512 0.000 1.369 218 G CA -0.718 44.047 45.100 -0.558 0.000 0.912 218 G HN 0.028 nan 8.290 nan 0.000 0.479 219 H N 1.200 120.290 119.070 0.034 0.000 2.511 219 H HA 0.321 4.879 4.556 0.002 0.000 0.328 219 H C -0.252 175.207 175.328 0.218 0.000 1.044 219 H CA -0.470 55.614 56.048 0.060 0.000 1.212 219 H CB 1.983 31.751 29.762 0.010 0.000 1.428 219 H HN 0.166 nan 8.280 nan 0.000 0.483 220 I N 5.457 126.189 120.570 0.270 0.000 2.371 220 I HA 0.150 4.322 4.170 0.002 0.000 0.290 220 I C -1.977 174.254 176.117 0.190 0.000 1.028 220 I CA -2.393 59.074 61.300 0.277 0.000 1.345 220 I CB 0.673 38.805 38.000 0.220 0.000 1.407 220 I HN 0.240 nan 8.210 nan 0.000 0.501 221 P HA 0.308 nan 4.420 nan 0.000 0.269 221 P C 0.148 177.554 177.300 0.177 0.000 1.209 221 P CA 0.425 63.585 63.100 0.100 0.000 0.776 221 P CB 0.575 32.285 31.700 0.016 0.000 0.876 222 G N 1.351 110.231 108.800 0.133 0.000 2.699 222 G HA2 0.001 3.962 3.960 0.002 0.000 0.686 222 G HA3 0.001 3.962 3.960 0.002 0.000 0.686 222 G C 0.157 175.085 174.900 0.046 0.000 1.301 222 G CA -0.115 45.113 45.100 0.213 0.000 0.816 222 G HN 0.683 nan 8.290 nan 0.000 0.595 223 T N -2.272 112.312 114.554 0.050 0.000 3.170 223 T HA 0.370 4.721 4.350 0.002 0.000 0.288 223 T C 0.874 175.537 174.700 -0.062 0.000 0.992 223 T CA 0.773 62.845 62.100 -0.047 0.000 0.909 223 T CB -0.277 68.593 68.868 0.003 0.000 1.133 223 T HN 1.435 nan 8.240 nan 0.000 0.530 224 H N 0.749 119.854 119.070 0.059 0.000 2.730 224 H HA 0.341 4.898 4.556 0.002 0.000 0.376 224 H C 0.025 175.416 175.328 0.107 0.000 1.299 224 H CA -0.297 55.798 56.048 0.078 0.000 1.447 224 H CB 0.622 30.435 29.762 0.085 0.000 1.493 224 H HN 0.427 nan 8.280 nan 0.000 0.619 225 E N 0.396 120.729 120.200 0.220 0.000 2.366 225 E HA 0.350 4.701 4.350 0.002 0.000 0.266 225 E C 0.220 177.035 176.600 0.358 0.000 1.015 225 E CA 0.531 57.042 56.400 0.185 0.000 0.906 225 E CB -0.052 29.781 29.700 0.222 0.000 0.979 225 E HN 0.905 nan 8.360 nan 0.000 0.443 226 G N 2.335 111.214 108.800 0.132 0.000 2.295 226 G HA2 0.340 4.302 3.960 0.002 0.000 0.195 226 G HA3 0.340 4.302 3.960 0.002 0.000 0.195 226 G C 0.141 175.082 174.900 0.068 0.000 1.269 226 G CA -0.418 44.806 45.100 0.206 0.000 1.170 226 G HN 1.316 nan 8.290 nan 0.000 0.511 227 G N -1.558 107.389 108.800 0.246 0.000 2.302 227 G HA2 0.591 4.552 3.960 0.002 0.000 0.264 227 G HA3 0.591 4.552 3.960 0.002 0.000 0.264 227 G C 0.142 175.178 174.900 0.226 0.000 1.335 227 G CA 1.033 46.239 45.100 0.175 0.000 0.982 227 G HN 2.448 nan 8.290 nan 0.000 0.473 228 A N 0.032 122.957 122.820 0.175 0.000 2.524 228 A HA 0.522 4.844 4.320 0.002 0.000 0.250 228 A C 0.625 178.295 177.584 0.142 0.000 1.078 228 A CA 1.470 53.609 52.037 0.170 0.000 0.761 228 A CB 0.315 19.397 19.000 0.136 0.000 1.012 228 A HN 0.767 nan 8.150 nan 0.000 0.500 229 D N 1.938 122.434 120.400 0.159 0.000 3.305 229 D HA 0.368 5.009 4.640 0.002 0.000 0.221 229 D C 1.108 177.478 176.300 0.117 0.000 1.187 229 D CA 0.815 54.896 54.000 0.134 0.000 1.276 229 D CB 0.139 41.041 40.800 0.171 0.000 0.924 229 D HN 0.638 nan 8.370 nan 0.000 0.189 230 G N 0.123 108.998 108.800 0.126 0.000 2.572 230 G HA2 0.543 4.504 3.960 0.002 0.000 0.261 230 G HA3 0.543 4.504 3.960 0.002 0.000 0.261 230 G C 0.038 174.997 174.900 0.099 0.000 1.197 230 G CA -0.087 45.080 45.100 0.113 0.000 0.870 230 G HN 0.486 nan 8.290 nan 0.000 0.548 231 M N -0.444 119.199 119.600 0.072 0.000 2.644 231 M HA 0.730 5.212 4.480 0.002 0.000 0.273 231 M C -2.184 174.128 176.300 0.019 0.000 1.253 231 M CA -1.017 54.296 55.300 0.022 0.000 0.852 231 M CB 2.866 35.424 32.600 -0.071 0.000 1.708 231 M HN 0.348 nan 8.290 nan 0.000 0.471 232 D N 0.370 120.757 120.400 -0.021 0.000 2.663 232 D HA 0.514 5.156 4.640 0.002 0.000 0.233 232 D C -1.968 174.331 176.300 -0.001 0.000 1.240 232 D CA -0.189 53.836 54.000 0.041 0.000 0.774 232 D CB 2.230 43.179 40.800 0.248 0.000 1.443 232 D HN 0.511 nan 8.370 nan 0.000 0.441 233 F N 1.337 121.378 119.950 0.151 0.000 2.377 233 F HA 0.246 4.774 4.527 0.002 0.000 0.328 233 F C 1.155 176.990 175.800 0.058 0.000 1.094 233 F CA -0.429 57.642 58.000 0.119 0.000 1.093 233 F CB 0.893 39.929 39.000 0.060 0.000 1.214 233 F HN 0.147 nan 8.300 nan 0.000 0.518 234 D N -0.023 120.565 120.400 0.314 0.000 2.478 234 D HA 0.130 4.771 4.640 0.002 0.000 0.263 234 D C 0.636 176.977 176.300 0.068 0.000 1.153 234 D CA -0.556 53.476 54.000 0.054 0.000 1.038 234 D CB 0.168 41.238 40.800 0.450 0.000 1.120 234 D HN 0.717 nan 8.370 nan 0.000 0.564 235 E N -1.007 119.188 120.200 -0.009 0.000 2.333 235 E HA -0.179 4.173 4.350 0.002 0.000 0.198 235 E C 0.012 176.649 176.600 0.062 0.000 1.007 235 E CA 0.852 57.261 56.400 0.014 0.000 0.845 235 E CB -0.253 29.438 29.700 -0.015 0.000 0.766 235 E HN 0.277 nan 8.360 nan 0.000 0.507 236 D N 0.658 121.129 120.400 0.117 0.000 2.340 236 D HA 0.056 4.697 4.640 0.002 0.000 0.217 236 D C -0.261 176.127 176.300 0.147 0.000 1.081 236 D CA -0.019 54.053 54.000 0.121 0.000 0.842 236 D CB 0.139 41.020 40.800 0.135 0.000 0.934 236 D HN 0.089 nan 8.370 nan 0.000 0.511 237 N N 0.464 119.256 118.700 0.153 0.000 2.776 237 N HA -0.195 4.546 4.740 0.002 0.000 0.250 237 N C -0.777 174.992 175.510 0.431 0.000 1.112 237 N CA 0.392 53.522 53.050 0.134 0.000 0.733 237 N CB -2.039 36.417 38.487 -0.051 0.000 1.097 237 N HN 0.400 nan 8.380 nan 0.000 0.558 238 N N 0.464 119.443 118.700 0.464 0.000 2.529 238 N HA 0.380 5.121 4.740 0.002 0.000 0.278 238 N C -0.126 175.699 175.510 0.525 0.000 1.146 238 N CA -0.457 52.886 53.050 0.488 0.000 0.980 238 N CB 1.016 39.779 38.487 0.461 0.000 1.124 238 N HN 0.121 nan 8.380 nan 0.000 0.458 239 L N 3.335 124.825 121.223 0.446 0.000 2.265 239 L HA 0.416 4.757 4.340 0.002 0.000 0.289 239 L C -1.494 175.498 176.870 0.203 0.000 1.033 239 L CA -0.491 54.421 54.840 0.120 0.000 0.814 239 L CB 0.585 42.618 42.059 -0.043 0.000 1.203 239 L HN 0.404 nan 8.230 nan 0.000 0.423 240 L N 6.231 127.502 121.223 0.082 0.000 2.275 240 L HA 0.575 4.916 4.340 0.002 0.000 0.288 240 L C -0.528 176.393 176.870 0.084 0.000 1.046 240 L CA -0.099 54.773 54.840 0.054 0.000 0.805 240 L CB 1.659 43.673 42.059 -0.076 0.000 1.193 240 L HN 0.309 nan 8.230 nan 0.000 0.426 241 V N 2.463 122.471 119.914 0.156 0.000 2.531 241 V HA 0.670 4.791 4.120 0.002 0.000 0.301 241 V C 0.178 176.371 176.094 0.166 0.000 1.034 241 V CA -1.105 61.296 62.300 0.169 0.000 0.865 241 V CB 1.688 33.666 31.823 0.258 0.000 0.995 241 V HN 0.827 nan 8.190 nan 0.000 0.424 242 A N 3.499 126.412 122.820 0.155 0.000 2.451 242 A HA 0.292 4.613 4.320 0.002 0.000 0.266 242 A C 0.386 178.093 177.584 0.205 0.000 1.119 242 A CA 0.032 52.169 52.037 0.168 0.000 0.786 242 A CB -0.393 18.712 19.000 0.174 0.000 1.061 242 A HN 0.943 nan 8.150 nan 0.000 0.503 243 N N 2.958 121.778 118.700 0.200 0.000 2.801 243 N HA 0.139 4.880 4.740 0.002 0.000 0.235 243 N C -0.606 175.074 175.510 0.283 0.000 1.069 243 N CA -0.547 52.657 53.050 0.256 0.000 0.946 243 N CB 0.186 38.806 38.487 0.221 0.000 1.212 243 N HN 0.768 nan 8.380 nan 0.000 0.509 244 W N 3.752 125.127 121.300 0.125 0.000 2.443 244 W HA 0.116 4.777 4.660 0.001 0.000 0.335 244 W C 1.296 177.901 176.519 0.145 0.000 1.382 244 W CA 1.686 59.088 57.345 0.096 0.000 1.305 244 W CB 0.251 29.754 29.460 0.073 0.000 1.283 244 W HN 0.736 nan 8.180 nan 0.000 0.567 245 G N 2.347 111.094 108.800 -0.089 0.000 2.194 245 G HA2 -0.370 3.591 3.960 0.002 0.000 0.236 245 G HA3 -0.370 3.591 3.960 0.002 0.000 0.236 245 G C 0.983 175.623 174.900 -0.433 0.000 0.987 245 G CA 0.498 45.523 45.100 -0.125 0.000 0.635 245 G HN 1.070 nan 8.290 nan 0.000 0.520 246 S N -0.741 114.688 115.700 -0.453 0.000 2.511 246 S HA 0.470 4.941 4.470 0.002 0.000 0.214 246 S C 1.529 176.058 174.600 -0.118 0.000 0.997 246 S CA 1.261 59.201 58.200 -0.433 0.000 0.908 246 S CB 0.126 63.149 63.200 -0.295 0.000 0.803 246 S HN 1.514 nan 8.310 nan 0.000 0.504 247 S N 0.189 115.760 115.700 -0.214 0.000 3.228 247 S HA -0.153 4.318 4.470 0.002 0.000 0.282 247 S C -0.355 173.910 174.600 -0.559 0.000 1.286 247 S CA 1.292 59.261 58.200 -0.384 0.000 1.066 247 S CB -1.833 61.116 63.200 -0.418 0.000 1.277 247 S HN 0.927 nan 8.310 nan 0.000 0.661 248 H N -1.034 117.892 119.070 -0.241 0.000 2.865 248 H HA 0.737 5.294 4.556 0.002 0.000 0.372 248 H C -0.209 175.055 175.328 -0.106 0.000 1.173 248 H CA -0.601 55.329 56.048 -0.197 0.000 1.147 248 H CB 0.867 30.538 29.762 -0.151 0.000 1.805 248 H HN 0.197 nan 8.280 nan 0.000 0.553 249 I N 2.325 122.914 120.570 0.032 0.000 2.362 249 I HA 0.180 4.351 4.170 0.002 0.000 0.289 249 I C -0.393 175.744 176.117 0.034 0.000 0.994 249 I CA -0.764 60.562 61.300 0.043 0.000 1.158 249 I CB 1.155 39.163 38.000 0.013 0.000 1.315 249 I HN 0.419 nan 8.210 nan 0.000 0.451 250 E N 5.967 126.204 120.200 0.061 0.000 2.313 250 E HA 0.376 4.728 4.350 0.002 0.000 0.272 250 E C -0.770 175.807 176.600 -0.038 0.000 1.038 250 E CA -0.540 55.840 56.400 -0.034 0.000 0.863 250 E CB 2.323 32.013 29.700 -0.017 0.000 1.060 250 E HN 0.182 nan 8.360 nan 0.000 0.402 251 V N 3.826 123.645 119.914 -0.159 0.000 2.350 251 V HA 0.310 4.431 4.120 0.002 0.000 0.285 251 V C -0.652 175.376 176.094 -0.111 0.000 1.014 251 V CA -0.645 61.640 62.300 -0.025 0.000 0.831 251 V CB 0.125 31.989 31.823 0.068 0.000 1.000 251 V HN 0.443 nan 8.190 nan 0.000 0.433 252 F N 2.384 122.425 119.950 0.153 0.000 2.421 252 F HA 0.725 5.253 4.527 0.002 0.000 0.337 252 F C 1.172 177.106 175.800 0.225 0.000 1.105 252 F CA -0.259 57.832 58.000 0.151 0.000 1.049 252 F CB 1.483 40.600 39.000 0.196 0.000 1.139 252 F HN 0.575 nan 8.300 nan 0.000 0.479 253 G N 2.253 111.236 108.800 0.304 0.000 2.651 253 G HA2 0.266 4.227 3.960 0.002 0.000 0.260 253 G HA3 0.266 4.227 3.960 0.002 0.000 0.260 253 G C -1.957 173.166 174.900 0.371 0.000 1.216 253 G CA -1.164 44.103 45.100 0.278 0.000 0.913 253 G HN 0.443 nan 8.290 nan 0.000 0.535 254 P HA -0.072 nan 4.420 nan 0.000 0.217 254 P C 0.917 178.471 177.300 0.424 0.000 1.148 254 P CA 1.165 64.486 63.100 0.368 0.000 0.828 254 P CB 0.265 32.107 31.700 0.236 0.000 0.783 255 D N -1.773 118.775 120.400 0.247 0.000 2.339 255 D HA 0.140 4.781 4.640 0.002 0.000 0.217 255 D C 1.467 177.627 176.300 -0.232 0.000 1.050 255 D CA 0.885 54.964 54.000 0.131 0.000 0.856 255 D CB 0.114 40.949 40.800 0.058 0.000 0.922 255 D HN 0.086 nan 8.370 nan 0.000 0.518 256 G N 0.723 109.241 108.800 -0.469 0.000 2.539 256 G HA2 -0.066 3.896 3.960 0.002 0.000 0.256 256 G HA3 -0.066 3.896 3.960 0.002 0.000 0.256 256 G C 0.760 175.308 174.900 -0.587 0.000 1.233 256 G CA 0.084 44.347 45.100 -1.396 0.000 0.936 256 G HN 0.886 nan 8.290 nan 0.000 0.571 257 G N -2.015 106.418 108.800 -0.612 0.000 2.728 257 G HA2 0.051 4.013 3.960 0.002 0.000 0.269 257 G HA3 0.051 4.013 3.960 0.002 0.000 0.269 257 G C 0.134 175.068 174.900 0.058 0.000 1.334 257 G CA 1.178 46.156 45.100 -0.203 0.000 0.974 257 G HN 1.623 nan 8.290 nan 0.000 0.550 258 Q N 1.604 121.437 119.800 0.056 0.000 2.266 258 Q HA 0.559 4.900 4.340 0.002 0.000 0.261 258 Q C -2.463 173.446 176.000 -0.151 0.000 0.985 258 Q CA -1.687 54.141 55.803 0.042 0.000 0.873 258 Q CB 1.324 30.055 28.738 -0.011 0.000 1.306 258 Q HN 0.338 nan 8.270 nan 0.000 0.447 259 P HA -0.051 nan 4.420 nan 0.000 0.266 259 P C 0.217 177.333 177.300 -0.306 0.000 1.195 259 P CA 0.316 62.972 63.100 -0.739 0.000 0.768 259 P CB 0.473 31.754 31.700 -0.699 0.000 0.838 260 K N 2.766 123.042 120.400 -0.208 0.000 2.361 260 K HA 0.224 4.545 4.320 0.002 0.000 0.196 260 K C 0.665 177.245 176.600 -0.033 0.000 1.039 260 K CA 0.519 56.766 56.287 -0.067 0.000 1.001 260 K CB 0.376 32.884 32.500 0.013 0.000 0.795 260 K HN 0.373 nan 8.250 nan 0.000 0.495 261 M N 0.465 120.034 119.600 -0.050 0.000 2.643 261 M HA 0.359 4.840 4.480 0.002 0.000 0.276 261 M C -1.915 174.368 176.300 -0.028 0.000 1.200 261 M CA -0.685 54.623 55.300 0.013 0.000 0.863 261 M CB 2.140 34.827 32.600 0.144 0.000 1.711 261 M HN -0.054 nan 8.290 nan 0.000 0.492 262 R N 2.642 123.145 120.500 0.004 0.000 2.750 262 R HA 0.736 5.077 4.340 0.002 0.000 0.281 262 R C -1.435 174.917 176.300 0.088 0.000 0.972 262 R CA -0.814 55.291 56.100 0.008 0.000 0.912 262 R CB 2.272 32.534 30.300 -0.064 0.000 1.187 262 R HN 0.644 nan 8.270 nan 0.000 0.464 263 I N 2.434 123.046 120.570 0.071 0.000 2.382 263 I HA 0.299 4.470 4.170 0.002 0.000 0.285 263 I C -0.062 175.970 176.117 -0.141 0.000 1.007 263 I CA -0.949 60.341 61.300 -0.015 0.000 1.142 263 I CB 1.465 39.401 38.000 -0.107 0.000 1.289 263 I HN 0.262 nan 8.210 nan 0.000 0.453 264 R N 5.463 125.828 120.500 -0.225 0.000 2.347 264 R HA 0.353 4.694 4.340 0.002 0.000 0.304 264 R C -1.199 174.659 176.300 -0.736 0.000 1.072 264 R CA 0.067 55.796 56.100 -0.619 0.000 0.980 264 R CB 0.286 30.314 30.300 -0.453 0.000 0.986 264 R HN 0.647 nan 8.270 nan 0.000 0.448 265 C N 6.620 125.281 119.300 -1.064 0.000 2.397 265 C HA 0.517 4.978 4.460 0.002 0.000 0.343 265 C C -1.499 172.525 174.990 -1.610 0.000 1.188 265 C CA -1.249 56.732 59.018 -1.728 0.000 1.992 265 C CB 2.096 28.629 27.740 -2.011 0.000 2.358 265 C HN 0.764 nan 8.230 nan 0.000 0.518 266 P HA 0.172 nan 4.420 nan 0.000 0.249 266 P C -0.836 175.968 177.300 -0.826 0.000 1.593 266 P CA 0.452 62.892 63.100 -1.100 0.000 0.896 266 P CB -0.388 30.757 31.700 -0.925 0.000 1.581 267 F N -3.534 116.026 119.950 -0.650 0.000 2.678 267 F HA 0.453 4.981 4.527 0.002 0.000 0.308 267 F C 0.796 176.336 175.800 -0.432 0.000 1.118 267 F CA -1.244 56.481 58.000 -0.459 0.000 0.959 267 F CB 0.480 39.223 39.000 -0.428 0.000 1.305 267 F HN -0.373 nan 8.300 nan 0.000 0.443 268 E N 0.153 120.274 120.200 -0.132 0.000 2.299 268 E HA 0.034 4.385 4.350 0.002 0.000 0.193 268 E C -0.248 176.155 176.600 -0.328 0.000 0.998 268 E CA 0.743 56.995 56.400 -0.247 0.000 0.851 268 E CB 0.102 29.652 29.700 -0.251 0.000 0.795 268 E HN 0.494 nan 8.360 nan 0.000 0.492 269 K N 1.907 122.105 120.400 -0.336 0.000 2.800 269 K HA 0.208 4.529 4.320 0.002 0.000 0.185 269 K C -2.611 173.751 176.600 -0.396 0.000 1.082 269 K CA -1.633 54.223 56.287 -0.719 0.000 0.978 269 K CB 1.151 32.882 32.500 -1.283 0.000 1.364 269 K HN -0.016 nan 8.250 nan 0.000 0.592 270 P HA -0.043 nan 4.420 nan 0.000 0.271 270 P C 0.237 177.572 177.300 0.058 0.000 1.220 270 P CA 0.218 63.367 63.100 0.082 0.000 0.768 270 P CB 1.682 33.518 31.700 0.226 0.000 0.848 271 S N 1.902 117.592 115.700 -0.018 0.000 2.545 271 S HA 0.154 4.625 4.470 0.002 0.000 0.232 271 S C 0.749 175.408 174.600 0.099 0.000 1.070 271 S CA 0.125 58.330 58.200 0.009 0.000 0.923 271 S CB 0.002 62.956 63.200 -0.409 0.000 0.806 271 S HN 0.475 nan 8.310 nan 0.000 0.506 272 N N -0.013 118.759 118.700 0.120 0.000 3.106 272 N HA 0.624 5.365 4.740 0.002 0.000 0.253 272 N C -2.233 173.406 175.510 0.215 0.000 1.506 272 N CA -0.411 52.738 53.050 0.164 0.000 0.876 272 N CB 1.833 40.413 38.487 0.156 0.000 1.452 272 N HN 0.366 nan 8.380 nan 0.000 0.542 273 L N -1.247 120.123 121.223 0.244 0.000 2.671 273 L HA 0.752 5.093 4.340 0.002 0.000 0.259 273 L C -1.279 175.823 176.870 0.387 0.000 1.021 273 L CA -0.613 54.396 54.840 0.282 0.000 0.871 273 L CB 1.864 44.032 42.059 0.183 0.000 1.472 273 L HN 0.680 nan 8.230 nan 0.000 0.410 274 H N -0.484 118.742 119.070 0.260 0.000 3.123 274 H HA 0.678 5.235 4.556 0.002 0.000 0.346 274 H C -1.794 173.772 175.328 0.396 0.000 1.138 274 H CA -0.404 55.867 56.048 0.372 0.000 1.273 274 H CB 1.312 31.348 29.762 0.456 0.000 1.926 274 H HN 0.583 nan 8.280 nan 0.000 0.524 275 F N 2.407 122.432 119.950 0.125 0.000 2.389 275 F HA 0.268 4.796 4.527 0.002 0.000 0.337 275 F C 0.794 176.732 175.800 0.231 0.000 1.112 275 F CA -0.183 57.916 58.000 0.164 0.000 1.192 275 F CB 0.825 39.851 39.000 0.043 0.000 1.185 275 F HN 0.318 nan 8.300 nan 0.000 0.552 276 K N 4.177 124.773 120.400 0.326 0.000 2.234 276 K HA 0.327 4.648 4.320 0.002 0.000 0.282 276 K C -2.616 173.900 176.600 -0.140 0.000 1.039 276 K CA -1.787 54.350 56.287 -0.251 0.000 0.928 276 K CB 0.817 33.242 32.500 -0.125 0.000 1.039 276 K HN 0.170 nan 8.250 nan 0.000 0.470 277 P HA -0.106 nan 4.420 nan 0.000 0.263 277 P C -0.917 176.343 177.300 -0.066 0.000 1.175 277 P CA 0.603 63.644 63.100 -0.098 0.000 0.761 277 P CB 0.460 32.100 31.700 -0.100 0.000 0.794 278 Q N -1.573 118.210 119.800 -0.028 0.000 2.494 278 Q HA -0.184 4.158 4.340 0.002 0.000 0.266 278 Q C 0.271 176.273 176.000 0.002 0.000 1.053 278 Q CA 1.821 57.614 55.803 -0.017 0.000 1.029 278 Q CB -2.771 25.954 28.738 -0.022 0.000 1.423 278 Q HN 0.757 nan 8.270 nan 0.000 0.516 279 T N -4.633 109.942 114.554 0.035 0.000 2.812 279 T HA 0.617 4.968 4.350 0.002 0.000 0.294 279 T C 0.461 175.254 174.700 0.155 0.000 1.159 279 T CA -0.887 61.253 62.100 0.066 0.000 1.008 279 T CB 1.646 70.545 68.868 0.052 0.000 1.289 279 T HN 0.032 nan 8.240 nan 0.000 0.514 280 K N 0.393 120.878 120.400 0.140 0.000 2.387 280 K HA 0.206 4.527 4.320 0.002 0.000 0.198 280 K C -0.011 176.670 176.600 0.136 0.000 1.022 280 K CA -0.130 56.292 56.287 0.225 0.000 1.128 280 K CB 0.279 32.850 32.500 0.118 0.000 0.853 280 K HN 0.568 nan 8.250 nan 0.000 0.523 281 T N 2.183 116.772 114.554 0.058 0.000 2.814 281 T HA 0.277 4.629 4.350 0.002 0.000 0.297 281 T C 0.195 174.758 174.700 -0.228 0.000 0.956 281 T CA 0.031 62.049 62.100 -0.136 0.000 1.123 281 T CB 0.780 69.611 68.868 -0.061 0.000 0.902 281 T HN 0.052 nan 8.240 nan 0.000 0.528 282 I N 3.570 123.754 120.570 -0.644 0.000 2.378 282 I HA 0.389 4.561 4.170 0.002 0.000 0.291 282 I C -0.612 175.262 176.117 -0.404 0.000 0.992 282 I CA -0.819 60.078 61.300 -0.672 0.000 1.154 282 I CB 1.221 38.516 38.000 -1.175 0.000 1.315 282 I HN 0.475 nan 8.210 nan 0.000 0.448 283 F N 5.600 125.532 119.950 -0.029 0.000 2.394 283 F HA 0.486 5.015 4.527 0.002 0.000 0.340 283 F C 0.160 176.112 175.800 0.253 0.000 1.105 283 F CA -0.538 57.538 58.000 0.128 0.000 1.124 283 F CB 1.541 40.595 39.000 0.090 0.000 1.145 283 F HN 0.006 nan 8.300 nan 0.000 0.505 284 V N 1.980 122.173 119.914 0.466 0.000 2.588 284 V HA 0.479 4.601 4.120 0.002 0.000 0.304 284 V C -0.283 176.047 176.094 0.393 0.000 1.042 284 V CA -0.960 61.609 62.300 0.449 0.000 0.877 284 V CB 1.988 34.157 31.823 0.575 0.000 0.996 284 V HN 0.834 nan 8.190 nan 0.000 0.425 285 T N 1.533 116.248 114.554 0.269 0.000 2.902 285 T HA 0.874 5.226 4.350 0.002 0.000 0.283 285 T C -0.634 174.061 174.700 -0.008 0.000 1.009 285 T CA -0.705 61.498 62.100 0.172 0.000 1.051 285 T CB 1.916 70.885 68.868 0.168 0.000 0.999 285 T HN 0.884 nan 8.240 nan 0.000 0.474 286 E N -0.278 119.863 120.200 -0.097 0.000 2.392 286 E HA 0.355 4.706 4.350 0.002 0.000 0.279 286 E C -0.773 175.808 176.600 -0.032 0.000 0.964 286 E CA -1.037 55.186 56.400 -0.294 0.000 0.777 286 E CB 0.708 29.845 29.700 -0.937 0.000 1.249 286 E HN 0.736 nan 8.360 nan 0.000 0.449 287 H N 0.189 119.224 119.070 -0.059 0.000 2.551 287 H HA 0.136 4.693 4.556 0.002 0.000 0.271 287 H C 1.010 176.313 175.328 -0.042 0.000 0.984 287 H CA 0.295 56.362 56.048 0.032 0.000 1.164 287 H CB 0.764 30.694 29.762 0.280 0.000 1.437 287 H HN 0.730 nan 8.280 nan 0.000 0.550 288 E N 1.608 121.795 120.200 -0.023 0.000 2.046 288 E HA -0.123 4.229 4.350 0.002 0.000 0.190 288 E C 0.815 177.433 176.600 0.031 0.000 0.982 288 E CA 1.161 57.545 56.400 -0.026 0.000 0.800 288 E CB 0.247 29.922 29.700 -0.043 0.000 0.756 288 E HN 0.500 nan 8.360 nan 0.000 0.449 289 N N 0.163 118.891 118.700 0.047 0.000 2.220 289 N HA 0.094 4.835 4.740 0.002 0.000 0.195 289 N C -0.818 174.727 175.510 0.058 0.000 1.123 289 N CA 0.010 53.103 53.050 0.071 0.000 0.874 289 N CB 0.711 39.279 38.487 0.135 0.000 0.995 289 N HN 0.045 nan 8.380 nan 0.000 0.498 290 N N 0.535 119.280 118.700 0.074 0.000 2.708 290 N HA -0.176 4.565 4.740 0.002 0.000 0.255 290 N C -1.123 174.420 175.510 0.056 0.000 1.046 290 N CA 0.937 54.041 53.050 0.090 0.000 0.715 290 N CB -1.049 37.473 38.487 0.058 0.000 0.895 290 N HN 0.414 nan 8.380 nan 0.000 0.545 291 A N -0.998 121.855 122.820 0.055 0.000 2.552 291 A HA 0.848 5.170 4.320 0.002 0.000 0.288 291 A C -0.460 177.163 177.584 0.064 0.000 1.193 291 A CA -0.524 51.511 52.037 -0.003 0.000 0.713 291 A CB 1.872 20.789 19.000 -0.138 0.000 1.305 291 A HN 0.041 nan 8.150 nan 0.000 0.424 292 V N -0.404 119.519 119.914 0.014 0.000 2.604 292 V HA 0.644 4.765 4.120 0.002 0.000 0.305 292 V C -1.066 175.101 176.094 0.122 0.000 1.043 292 V CA -0.273 62.149 62.300 0.204 0.000 0.888 292 V CB 1.243 33.239 31.823 0.289 0.000 0.995 292 V HN 0.893 nan 8.190 nan 0.000 0.429 293 W N 2.473 123.897 121.300 0.205 0.000 3.017 293 W HA 0.816 5.477 4.660 0.002 0.000 0.341 293 W C -0.362 176.216 176.519 0.098 0.000 1.180 293 W CA -0.953 56.531 57.345 0.233 0.000 1.097 293 W CB 1.484 31.233 29.460 0.481 0.000 1.468 293 W HN 0.550 nan 8.180 nan 0.000 0.584 294 K N 0.559 121.099 120.400 0.234 0.000 2.532 294 K HA 0.835 5.156 4.320 0.002 0.000 0.265 294 K C -1.458 175.047 176.600 -0.159 0.000 0.948 294 K CA -0.752 55.378 56.287 -0.263 0.000 0.842 294 K CB 2.644 34.617 32.500 -0.879 0.000 1.392 294 K HN 0.495 nan 8.250 nan 0.000 0.436 295 F N -1.428 118.216 119.950 -0.511 0.000 2.711 295 F HA 0.531 5.060 4.527 0.002 0.000 0.313 295 F C -1.445 174.172 175.800 -0.305 0.000 1.141 295 F CA -1.065 56.612 58.000 -0.539 0.000 0.941 295 F CB 1.480 39.813 39.000 -1.113 0.000 1.349 295 F HN 0.346 nan 8.300 nan 0.000 0.464 296 E N 2.318 122.431 120.200 -0.145 0.000 2.146 296 E HA 0.073 4.425 4.350 0.002 0.000 0.282 296 E C -1.147 175.507 176.600 0.090 0.000 0.989 296 E CA -0.279 56.054 56.400 -0.110 0.000 0.799 296 E CB 1.678 31.371 29.700 -0.011 0.000 1.088 296 E HN 0.819 nan 8.360 nan 0.000 0.397 297 W N 3.133 124.304 121.300 -0.215 0.000 2.225 297 W HA 0.057 4.718 4.660 0.002 0.000 0.377 297 W C 0.734 177.297 176.519 0.074 0.000 1.418 297 W CA -0.442 56.903 57.345 -0.000 0.000 1.562 297 W CB 0.863 30.330 29.460 0.011 0.000 1.297 297 W HN 0.486 nan 8.180 nan 0.000 0.686 298 Q N 0.533 119.747 119.800 -0.976 0.000 2.378 298 Q HA -0.057 4.284 4.340 0.002 0.000 0.205 298 Q C 0.164 175.859 176.000 -0.508 0.000 0.954 298 Q CA 0.961 56.279 55.803 -0.809 0.000 0.901 298 Q CB 0.243 28.331 28.738 -1.083 0.000 0.981 298 Q HN 0.331 nan 8.270 nan 0.000 0.483 299 R N -1.229 119.015 120.500 -0.427 0.000 2.747 299 R HA 0.340 4.681 4.340 0.002 0.000 0.272 299 R C -1.211 175.175 176.300 0.144 0.000 1.032 299 R CA -0.987 55.059 56.100 -0.089 0.000 0.896 299 R CB 0.440 30.688 30.300 -0.087 0.000 1.253 299 R HN -0.235 nan 8.270 nan 0.000 0.461 300 N N -0.554 118.182 118.700 0.060 0.000 2.371 300 N HA 0.233 4.974 4.740 0.002 0.000 0.243 300 N C -0.060 175.297 175.510 -0.254 0.000 1.287 300 N CA 0.765 53.820 53.050 0.009 0.000 0.911 300 N CB 0.587 39.058 38.487 -0.028 0.000 1.142 300 N HN 0.684 nan 8.380 nan 0.000 0.451 301 G N -0.297 108.083 108.800 -0.700 0.000 2.504 301 G HA2 0.300 4.262 3.960 0.002 0.000 0.288 301 G HA3 0.300 4.262 3.960 0.002 0.000 0.288 301 G C -0.168 174.424 174.900 -0.514 0.000 1.182 301 G CA -0.286 43.921 45.100 -1.488 0.000 0.894 301 G HN 0.440 nan 8.290 nan 0.000 0.521 302 K N 0.379 120.586 120.400 -0.322 0.000 2.401 302 K HA 0.156 4.477 4.320 0.002 0.000 0.278 302 K C 0.543 177.157 176.600 0.024 0.000 1.018 302 K CA 0.039 56.306 56.287 -0.032 0.000 0.981 302 K CB 0.404 32.978 32.500 0.123 0.000 0.933 302 K HN 0.346 nan 8.250 nan 0.000 0.477 303 K N 3.417 123.865 120.400 0.081 0.000 2.448 303 K HA -0.004 4.318 4.320 0.002 0.000 0.278 303 K C 0.159 176.901 176.600 0.237 0.000 1.009 303 K CA -0.114 56.229 56.287 0.093 0.000 0.995 303 K CB 0.516 33.019 32.500 0.004 0.000 0.917 303 K HN 0.537 nan 8.250 nan 0.000 0.481 304 Q N 1.453 121.384 119.800 0.218 0.000 2.317 304 Q HA -0.031 4.310 4.340 0.002 0.000 0.229 304 Q C 0.877 177.076 176.000 0.331 0.000 0.984 304 Q CA 0.026 56.034 55.803 0.342 0.000 0.911 304 Q CB 0.327 29.273 28.738 0.347 0.000 1.217 304 Q HN 0.610 nan 8.270 nan 0.000 0.501 305 Y N 1.669 122.147 120.300 0.297 0.000 2.139 305 Y HA -0.298 4.253 4.550 0.002 0.000 0.282 305 Y C 2.262 178.134 175.900 -0.047 0.000 1.179 305 Y CA 2.145 60.318 58.100 0.123 0.000 1.161 305 Y CB -0.525 37.983 38.460 0.080 0.000 0.970 305 Y HN 0.765 nan 8.280 nan 0.000 0.511 306 C N -0.109 119.128 119.300 -0.106 0.000 2.422 306 C HA -0.061 4.401 4.460 0.002 0.000 0.286 306 C C 1.934 176.825 174.990 -0.165 0.000 1.412 306 C CA 0.954 59.842 59.018 -0.217 0.000 1.786 306 C CB -1.438 26.310 27.740 0.013 0.000 1.835 306 C HN 0.638 nan 8.230 nan 0.000 0.533 307 E N 1.308 121.445 120.200 -0.106 0.000 2.472 307 E HA 0.046 4.398 4.350 0.002 0.000 0.196 307 E C 1.020 177.511 176.600 -0.182 0.000 1.033 307 E CA 0.512 56.853 56.400 -0.098 0.000 0.886 307 E CB 0.274 29.953 29.700 -0.036 0.000 0.944 307 E HN 0.859 nan 8.360 nan 0.000 0.492 308 T N -1.041 113.340 114.554 -0.289 0.000 2.849 308 T HA 0.352 4.704 4.350 0.002 0.000 0.284 308 T C 0.310 174.826 174.700 -0.307 0.000 1.004 308 T CA -0.651 61.233 62.100 -0.359 0.000 1.021 308 T CB 0.981 69.525 68.868 -0.540 0.000 1.013 308 T HN -0.069 nan 8.240 nan 0.000 0.527 309 L N 2.485 123.538 121.223 -0.283 0.000 2.290 309 L HA 0.332 4.673 4.340 0.002 0.000 0.284 309 L C 1.750 178.452 176.870 -0.280 0.000 1.078 309 L CA -0.797 53.897 54.840 -0.244 0.000 0.815 309 L CB 1.055 42.957 42.059 -0.260 0.000 1.162 309 L HN 0.893 nan 8.230 nan 0.000 0.435 310 K N 1.657 121.852 120.400 -0.341 0.000 2.366 310 K HA -0.024 4.297 4.320 0.002 0.000 0.198 310 K C 0.691 176.918 176.600 -0.622 0.000 1.044 310 K CA 1.242 57.218 56.287 -0.518 0.000 0.973 310 K CB 0.023 32.105 32.500 -0.697 0.000 0.767 310 K HN 0.378 nan 8.250 nan 0.000 0.475 311 F N 1.171 121.063 119.950 -0.096 0.000 2.682 311 F HA 0.324 4.852 4.527 0.002 0.000 0.308 311 F C 1.113 176.802 175.800 -0.185 0.000 1.093 311 F CA 0.107 58.067 58.000 -0.066 0.000 1.244 311 F CB 0.889 39.943 39.000 0.090 0.000 1.052 311 F HN 0.270 nan 8.300 nan 0.000 0.573 312 G N 1.089 109.790 108.800 -0.164 0.000 2.698 312 G HA2 -0.221 3.741 3.960 0.002 0.000 0.225 312 G HA3 -0.221 3.741 3.960 0.002 0.000 0.225 312 G C -0.536 174.103 174.900 -0.436 0.000 1.345 312 G CA -0.946 44.021 45.100 -0.222 0.000 0.871 312 G HN 0.077 nan 8.290 nan 0.000 0.540 313 I N 1.311 121.698 120.570 -0.305 0.000 2.379 313 I HA 0.318 4.489 4.170 0.002 0.000 0.290 313 I C 0.846 176.814 176.117 -0.249 0.000 1.063 313 I CA -0.431 60.684 61.300 -0.309 0.000 1.351 313 I CB 0.077 37.994 38.000 -0.139 0.000 1.410 313 I HN 0.316 nan 8.210 nan 0.000 0.505 314 F N 0.000 119.960 119.950 0.016 0.000 2.286 314 F HA 0.000 4.528 4.527 0.002 0.000 0.279 314 F CA 0.000 58.005 58.000 0.008 0.000 1.383 314 F CB 0.000 39.000 39.000 0.000 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574