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 1e1a_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS 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 0.000 176.090 176.117 -0.045 0.000 1.063 3 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 3 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 4 P HA 0.244 nan 4.420 nan 0.000 0.268 4 P C -0.843 176.461 177.300 0.007 0.000 1.204 4 P CA -0.086 63.012 63.100 -0.004 0.000 0.768 4 P CB 1.431 33.137 31.700 0.010 0.000 0.842 5 V N 4.536 124.459 119.914 0.015 0.000 2.487 5 V HA 0.388 4.557 4.120 0.082 0.000 0.298 5 V C 0.610 176.728 176.094 0.041 0.000 1.028 5 V CA -0.776 61.547 62.300 0.038 0.000 0.860 5 V CB 1.520 33.373 31.823 0.049 0.000 0.991 5 V HN 0.507 nan 8.190 nan 0.000 0.427 6 I N 1.031 121.638 120.570 0.061 0.000 2.707 6 I HA 0.715 4.934 4.170 0.082 0.000 0.309 6 I C -0.252 175.873 176.117 0.013 0.000 1.001 6 I CA -0.457 60.875 61.300 0.052 0.000 1.129 6 I CB 1.951 40.013 38.000 0.104 0.000 1.308 6 I HN 0.580 nan 8.210 nan 0.000 0.466 7 E N 4.305 124.505 120.200 0.001 0.000 3.374 7 E HA 0.335 4.734 4.350 0.082 0.000 0.223 7 E C -2.401 174.207 176.600 0.014 0.000 1.210 7 E CA -1.572 54.810 56.400 -0.031 0.000 0.987 7 E CB 0.722 30.385 29.700 -0.061 0.000 1.322 7 E HN 0.586 nan 8.360 nan 0.000 0.404 8 P HA 0.078 nan 4.420 nan 0.000 0.274 8 P C -0.325 177.039 177.300 0.107 0.000 1.246 8 P CA -0.701 62.434 63.100 0.059 0.000 0.795 8 P CB 1.029 32.774 31.700 0.075 0.000 1.006 9 L N 1.718 122.999 121.223 0.098 0.000 2.410 9 L HA 0.269 4.658 4.340 0.082 0.000 0.273 9 L C -0.770 176.201 176.870 0.168 0.000 1.144 9 L CA 0.127 55.054 54.840 0.145 0.000 0.863 9 L CB -0.846 41.275 42.059 0.103 0.000 1.140 9 L HN 0.100 nan 8.230 nan 0.000 0.463 10 F N 3.499 123.485 119.950 0.061 0.000 2.404 10 F HA 0.425 5.001 4.527 0.081 0.000 0.354 10 F C 0.664 176.698 175.800 0.389 0.000 1.122 10 F CA -0.304 57.807 58.000 0.185 0.000 1.080 10 F CB 1.379 40.339 39.000 -0.067 0.000 1.131 10 F HN 0.420 nan 8.300 nan 0.000 0.471 11 T N 3.708 118.545 114.554 0.472 0.000 2.795 11 T HA 0.230 4.629 4.350 0.082 0.000 0.282 11 T C -0.220 174.675 174.700 0.325 0.000 0.980 11 T CA -0.840 61.466 62.100 0.344 0.000 1.012 11 T CB 1.122 70.072 68.868 0.135 0.000 0.936 11 T HN 0.276 nan 8.240 nan 0.000 0.457 12 K N 2.597 123.040 120.400 0.071 0.000 2.412 12 K HA 0.203 4.572 4.320 0.082 0.000 0.281 12 K C 0.318 176.806 176.600 -0.186 0.000 1.027 12 K CA 0.181 56.229 56.287 -0.398 0.000 0.989 12 K CB 0.090 32.275 32.500 -0.524 0.000 0.935 12 K HN 0.327 nan 8.250 nan 0.000 0.475 13 V N 2.007 121.803 119.914 -0.196 0.000 2.721 13 V HA 0.183 4.352 4.120 0.082 0.000 0.236 13 V C 0.633 176.705 176.094 -0.037 0.000 1.116 13 V CA 1.011 63.300 62.300 -0.019 0.000 1.148 13 V CB 0.560 32.472 31.823 0.149 0.000 0.886 13 V HN 0.910 nan 8.190 nan 0.000 0.490 14 T N -0.888 113.616 114.554 -0.084 0.000 2.802 14 T HA 0.512 4.911 4.350 0.082 0.000 0.311 14 T C -1.712 172.917 174.700 -0.117 0.000 1.405 14 T CA -0.506 61.555 62.100 -0.065 0.000 1.016 14 T CB 2.204 71.080 68.868 0.014 0.000 1.352 14 T HN 0.374 nan 8.240 nan 0.000 0.498 15 E N 0.532 120.680 120.200 -0.087 0.000 2.393 15 E HA 0.451 4.850 4.350 0.082 0.000 0.265 15 E C -1.176 175.401 176.600 -0.039 0.000 0.941 15 E CA -0.995 55.356 56.400 -0.081 0.000 0.801 15 E CB 1.025 30.669 29.700 -0.093 0.000 1.313 15 E HN 0.732 nan 8.360 nan 0.000 0.435 16 D N 0.915 121.299 120.400 -0.026 0.000 2.737 16 D HA -0.184 4.505 4.640 0.082 0.000 0.238 16 D C -0.805 175.489 176.300 -0.011 0.000 1.157 16 D CA 0.991 54.983 54.000 -0.014 0.000 0.694 16 D CB -1.129 39.662 40.800 -0.016 0.000 1.021 16 D HN 0.325 nan 8.370 nan 0.000 0.420 17 I N 0.400 120.969 120.570 -0.001 0.000 2.464 17 I HA 0.179 4.398 4.170 0.082 0.000 0.277 17 I C -2.286 173.832 176.117 0.000 0.000 1.040 17 I CA -1.921 59.379 61.300 -0.001 0.000 1.153 17 I CB 1.676 39.682 38.000 0.010 0.000 1.274 17 I HN -0.359 nan 8.210 nan 0.000 0.469 18 P HA -0.018 nan 4.420 nan 0.000 0.255 18 P C 0.926 178.175 177.300 -0.086 0.000 1.173 18 P CA 0.878 63.952 63.100 -0.044 0.000 0.780 18 P CB 0.276 31.950 31.700 -0.043 0.000 0.758 19 G N 3.429 112.122 108.800 -0.178 0.000 2.176 19 G HA2 -0.218 3.791 3.960 0.082 0.000 0.252 19 G HA3 -0.218 3.791 3.960 0.082 0.000 0.252 19 G C 0.471 175.310 174.900 -0.101 0.000 1.024 19 G CA -0.197 44.647 45.100 -0.427 0.000 0.755 19 G HN 0.825 nan 8.290 nan 0.000 0.507 20 A N -0.620 122.256 122.820 0.093 0.000 2.589 20 A HA 0.361 4.730 4.320 0.082 0.000 0.265 20 A C 0.797 178.564 177.584 0.304 0.000 0.973 20 A CA 1.775 53.924 52.037 0.186 0.000 0.902 20 A CB 0.107 19.223 19.000 0.193 0.000 0.846 20 A HN 0.603 nan 8.150 nan 0.000 0.489 21 E N 0.801 121.108 120.200 0.177 0.000 2.442 21 E HA 0.525 4.924 4.350 0.082 0.000 0.271 21 E C 0.559 177.206 176.600 0.077 0.000 1.002 21 E CA -0.003 56.501 56.400 0.174 0.000 0.864 21 E CB 1.495 31.297 29.700 0.171 0.000 1.573 21 E HN 1.621 nan 8.360 nan 0.000 0.456 22 G N 2.921 111.766 108.800 0.076 0.000 2.412 22 G HA2 -0.190 3.819 3.960 0.082 0.000 0.297 22 G HA3 -0.190 3.819 3.960 0.082 0.000 0.297 22 G C -2.239 172.622 174.900 -0.065 0.000 0.965 22 G CA 0.208 45.318 45.100 0.018 0.000 1.134 22 G HN 0.135 nan 8.290 nan 0.000 0.511 23 P HA 0.422 nan 4.420 nan 0.000 0.268 23 P C -0.072 177.043 177.300 -0.308 0.000 1.204 23 P CA 0.099 63.130 63.100 -0.116 0.000 0.768 23 P CB 2.115 33.998 31.700 0.304 0.000 0.842 24 V N 4.520 124.124 119.914 -0.517 0.000 3.147 24 V HA 0.517 4.686 4.120 0.082 0.000 0.299 24 V C -1.732 174.241 176.094 -0.202 0.000 1.302 24 V CA -0.748 61.233 62.300 -0.532 0.000 1.015 24 V CB 1.993 33.616 31.823 -0.333 0.000 1.086 24 V HN 0.254 nan 8.190 nan 0.000 0.437 25 F N 4.088 124.139 119.950 0.169 0.000 2.469 25 F HA 0.603 5.179 4.527 0.081 0.000 0.332 25 F C 0.321 176.279 175.800 0.264 0.000 1.103 25 F CA -0.425 57.756 58.000 0.302 0.000 0.979 25 F CB 1.656 40.846 39.000 0.317 0.000 1.137 25 F HN 0.784 nan 8.300 nan 0.000 0.463 26 D N 1.570 122.247 120.400 0.461 0.000 2.478 26 D HA 0.174 4.863 4.640 0.082 0.000 0.274 26 D C 0.569 177.028 176.300 0.266 0.000 1.234 26 D CA -0.474 53.715 54.000 0.314 0.000 1.069 26 D CB 0.567 41.537 40.800 0.284 0.000 1.113 26 D HN 0.437 nan 8.370 nan 0.000 0.571 27 K N -1.107 119.400 120.400 0.179 0.000 2.360 27 K HA -0.015 4.354 4.320 0.082 0.000 0.201 27 K C 0.856 177.531 176.600 0.124 0.000 1.046 27 K CA 0.771 57.133 56.287 0.127 0.000 0.945 27 K CB -0.130 32.417 32.500 0.078 0.000 0.750 27 K HN 0.289 nan 8.250 nan 0.000 0.464 28 N N -0.478 118.314 118.700 0.152 0.000 2.280 28 N HA 0.038 4.827 4.740 0.082 0.000 0.192 28 N C 0.823 176.425 175.510 0.153 0.000 1.109 28 N CA 0.859 53.987 53.050 0.130 0.000 0.855 28 N CB 1.353 39.912 38.487 0.120 0.000 0.974 28 N HN 0.326 nan 8.380 nan 0.000 0.482 29 G N 0.619 109.552 108.800 0.222 0.000 2.175 29 G HA2 -0.225 3.784 3.960 0.082 0.000 0.244 29 G HA3 -0.225 3.784 3.960 0.082 0.000 0.244 29 G C -0.397 174.738 174.900 0.392 0.000 0.982 29 G CA -0.173 45.097 45.100 0.283 0.000 0.641 29 G HN 0.242 nan 8.290 nan 0.000 0.527 30 D N -0.275 120.290 120.400 0.275 0.000 2.372 30 D HA 0.497 5.186 4.640 0.082 0.000 0.243 30 D C -0.054 176.239 176.300 -0.011 0.000 1.121 30 D CA 0.050 54.100 54.000 0.083 0.000 0.898 30 D CB 0.762 41.534 40.800 -0.046 0.000 1.202 30 D HN 0.063 nan 8.370 nan 0.000 0.428 31 F N 2.536 122.172 119.950 -0.522 0.000 2.443 31 F HA 0.375 4.950 4.527 0.081 0.000 0.335 31 F C -1.120 174.222 175.800 -0.764 0.000 1.104 31 F CA -0.668 56.841 58.000 -0.818 0.000 1.013 31 F CB 0.549 38.974 39.000 -0.959 0.000 1.136 31 F HN 0.169 nan 8.300 nan 0.000 0.470 32 Y N 5.556 125.202 120.300 -1.090 0.000 2.536 32 Y HA 0.701 5.300 4.550 0.081 0.000 0.347 32 Y C -0.646 174.679 175.900 -0.958 0.000 1.000 32 Y CA -1.213 56.423 58.100 -0.774 0.000 1.051 32 Y CB 1.730 39.936 38.460 -0.424 0.000 1.259 32 Y HN 0.236 nan 8.280 nan 0.000 0.468 33 I N 2.665 122.997 120.570 -0.398 0.000 2.802 33 I HA 0.460 4.679 4.170 0.082 0.000 0.298 33 I C -0.911 175.128 176.117 -0.130 0.000 1.176 33 I CA -1.069 60.062 61.300 -0.283 0.000 1.025 33 I CB 2.020 39.898 38.000 -0.204 0.000 1.243 33 I HN 0.439 nan 8.210 nan 0.000 0.424 34 V N 1.254 121.118 119.914 -0.083 0.000 2.581 34 V HA 0.944 5.113 4.120 0.082 0.000 0.303 34 V C 0.076 176.151 176.094 -0.032 0.000 1.041 34 V CA -0.691 61.573 62.300 -0.061 0.000 0.907 34 V CB 1.579 33.364 31.823 -0.062 0.000 0.994 34 V HN 0.872 nan 8.190 nan 0.000 0.442 35 A N 5.013 127.807 122.820 -0.044 0.000 2.786 35 A HA 0.687 5.056 4.320 0.082 0.000 0.346 35 A C -1.254 176.297 177.584 -0.055 0.000 1.265 35 A CA -1.405 50.609 52.037 -0.039 0.000 0.858 35 A CB 0.449 19.425 19.000 -0.041 0.000 1.118 35 A HN 0.767 nan 8.150 nan 0.000 0.482 36 P HA -0.183 nan 4.420 nan 0.000 0.218 36 P C 0.546 177.801 177.300 -0.076 0.000 1.149 36 P CA 1.288 64.352 63.100 -0.060 0.000 0.817 36 P CB 0.317 31.998 31.700 -0.031 0.000 0.785 37 E N -0.323 119.831 120.200 -0.077 0.000 2.403 37 E HA 0.127 4.526 4.350 0.082 0.000 0.187 37 E C 0.011 176.572 176.600 -0.066 0.000 1.073 37 E CA -0.339 56.014 56.400 -0.078 0.000 0.888 37 E CB 0.111 29.760 29.700 -0.086 0.000 1.035 37 E HN 0.065 nan 8.360 nan 0.000 0.471 38 V N 2.250 122.126 119.914 -0.064 0.000 2.572 38 V HA 0.030 4.198 4.120 0.082 0.000 0.291 38 V C 0.326 176.386 176.094 -0.057 0.000 1.039 38 V CA 0.490 62.758 62.300 -0.054 0.000 1.055 38 V CB 0.773 32.565 31.823 -0.053 0.000 0.969 38 V HN 0.165 nan 8.190 nan 0.000 0.482 39 E N 3.159 123.331 120.200 -0.046 0.000 2.312 39 E HA 0.676 5.075 4.350 0.082 0.000 0.267 39 E C -1.592 174.986 176.600 -0.037 0.000 0.894 39 E CA -0.790 55.583 56.400 -0.046 0.000 0.773 39 E CB 2.813 32.489 29.700 -0.040 0.000 1.241 39 E HN 0.388 nan 8.360 nan 0.000 0.432 40 V N 2.560 122.452 119.914 -0.038 0.000 2.409 40 V HA 0.196 4.365 4.120 0.082 0.000 0.290 40 V C -0.293 175.783 176.094 -0.030 0.000 1.017 40 V CA -0.723 61.557 62.300 -0.032 0.000 0.841 40 V CB 0.824 32.627 31.823 -0.034 0.000 1.003 40 V HN 0.872 nan 8.190 nan 0.000 0.426 41 N N 3.806 122.492 118.700 -0.023 0.000 2.754 41 N HA -0.208 4.581 4.740 0.082 0.000 0.248 41 N C 1.107 176.606 175.510 -0.019 0.000 1.093 41 N CA 0.727 53.764 53.050 -0.020 0.000 0.699 41 N CB -0.816 37.657 38.487 -0.023 0.000 1.016 41 N HN 1.420 nan 8.380 nan 0.000 0.552 42 G N -1.547 107.242 108.800 -0.018 0.000 2.189 42 G HA2 -0.381 3.628 3.960 0.082 0.000 0.267 42 G HA3 -0.381 3.628 3.960 0.082 0.000 0.267 42 G C 0.085 174.973 174.900 -0.021 0.000 0.975 42 G CA 1.131 46.223 45.100 -0.014 0.000 0.644 42 G HN 0.390 nan 8.290 nan 0.000 0.537 43 K N 0.517 120.898 120.400 -0.032 0.000 2.208 43 K HA 0.641 5.010 4.320 0.082 0.000 0.247 43 K C -2.520 174.046 176.600 -0.058 0.000 0.953 43 K CA -2.323 53.939 56.287 -0.042 0.000 0.837 43 K CB 1.373 33.845 32.500 -0.047 0.000 1.131 43 K HN -0.060 nan 8.250 nan 0.000 0.431 44 P HA 0.091 nan 4.420 nan 0.000 0.267 44 P C -1.004 176.251 177.300 -0.075 0.000 1.205 44 P CA 0.059 63.102 63.100 -0.095 0.000 0.765 44 P CB 0.773 32.399 31.700 -0.123 0.000 0.828 45 A N 3.328 126.102 122.820 -0.077 0.000 2.897 45 A HA 0.501 4.870 4.320 0.082 0.000 0.230 45 A C 0.731 178.268 177.584 -0.079 0.000 0.896 45 A CA -0.222 51.772 52.037 -0.070 0.000 1.114 45 A CB -0.390 18.576 19.000 -0.056 0.000 1.230 45 A HN 0.568 nan 8.150 nan 0.000 0.481 46 G N 0.118 108.861 108.800 -0.095 0.000 2.562 46 G HA2 0.403 4.412 3.960 0.082 0.000 0.233 46 G HA3 0.403 4.412 3.960 0.082 0.000 0.233 46 G C -0.148 174.688 174.900 -0.107 0.000 1.266 46 G CA 0.230 45.270 45.100 -0.099 0.000 0.852 46 G HN 0.578 nan 8.290 nan 0.000 0.581 47 E N -0.356 119.788 120.200 -0.094 0.000 2.336 47 E HA 0.508 4.907 4.350 0.082 0.000 0.267 47 E C -0.757 175.788 176.600 -0.091 0.000 0.906 47 E CA -0.722 55.622 56.400 -0.092 0.000 0.781 47 E CB 2.569 32.229 29.700 -0.066 0.000 1.261 47 E HN 0.340 nan 8.360 nan 0.000 0.436 48 I N 2.678 123.194 120.570 -0.090 0.000 2.389 48 I HA 0.305 4.524 4.170 0.082 0.000 0.288 48 I C -1.194 174.904 176.117 -0.030 0.000 0.999 48 I CA -0.647 60.608 61.300 -0.074 0.000 1.129 48 I CB 0.788 38.727 38.000 -0.102 0.000 1.288 48 I HN 0.174 nan 8.210 nan 0.000 0.444 49 L N 6.140 127.349 121.223 -0.024 0.000 2.341 49 L HA 0.589 4.978 4.340 0.082 0.000 0.267 49 L C -0.096 176.748 176.870 -0.043 0.000 1.009 49 L CA -0.526 54.297 54.840 -0.027 0.000 0.819 49 L CB 1.665 43.689 42.059 -0.058 0.000 1.323 49 L HN 0.488 nan 8.230 nan 0.000 0.425 50 R N 2.141 122.580 120.500 -0.101 0.000 2.393 50 R HA 0.672 5.061 4.340 0.082 0.000 0.310 50 R C -1.319 174.847 176.300 -0.224 0.000 0.968 50 R CA -0.592 55.317 56.100 -0.318 0.000 0.867 50 R CB 0.886 31.009 30.300 -0.296 0.000 1.124 50 R HN 0.476 nan 8.270 nan 0.000 0.450 51 I N 3.447 123.871 120.570 -0.244 0.000 2.378 51 I HA 0.170 4.389 4.170 0.082 0.000 0.291 51 I C -0.193 175.900 176.117 -0.039 0.000 0.992 51 I CA -0.680 60.579 61.300 -0.070 0.000 1.154 51 I CB 1.489 39.539 38.000 0.083 0.000 1.315 51 I HN 0.662 nan 8.210 nan 0.000 0.448 52 D N 6.627 127.015 120.400 -0.020 0.000 2.352 52 D HA 0.155 4.844 4.640 0.082 0.000 0.245 52 D C 1.135 177.452 176.300 0.028 0.000 1.224 52 D CA -0.183 53.814 54.000 -0.006 0.000 0.879 52 D CB 1.109 41.905 40.800 -0.007 0.000 1.057 52 D HN 0.446 nan 8.370 nan 0.000 0.491 53 L N 3.531 124.779 121.223 0.042 0.000 2.265 53 L HA -0.142 4.247 4.340 0.082 0.000 0.215 53 L C 2.282 179.192 176.870 0.066 0.000 1.117 53 L CA 0.843 55.724 54.840 0.067 0.000 0.782 53 L CB -0.070 42.036 42.059 0.079 0.000 0.914 53 L HN 0.297 nan 8.230 nan 0.000 0.441 54 K N -0.599 119.830 120.400 0.047 0.000 2.167 54 K HA -0.057 4.312 4.320 0.082 0.000 0.203 54 K C 1.987 178.604 176.600 0.028 0.000 1.052 54 K CA 1.731 58.042 56.287 0.039 0.000 0.956 54 K CB 0.031 32.550 32.500 0.032 0.000 0.735 54 K HN 0.418 nan 8.250 nan 0.000 0.451 55 T N -4.248 110.319 114.554 0.022 0.000 2.969 55 T HA 0.217 4.616 4.350 0.082 0.000 0.250 55 T C 1.454 176.159 174.700 0.009 0.000 1.021 55 T CA 0.553 62.661 62.100 0.013 0.000 1.003 55 T CB 0.817 69.689 68.868 0.007 0.000 1.040 55 T HN 0.274 nan 8.240 nan 0.000 0.492 56 G N 1.793 110.603 108.800 0.017 0.000 2.176 56 G HA2 -0.244 3.765 3.960 0.082 0.000 0.253 56 G HA3 -0.244 3.765 3.960 0.082 0.000 0.253 56 G C 0.011 174.913 174.900 0.003 0.000 0.979 56 G CA 0.117 45.226 45.100 0.014 0.000 0.641 56 G HN 0.672 nan 8.290 nan 0.000 0.530 57 K N 0.964 121.363 120.400 -0.001 0.000 2.401 57 K HA 0.320 4.689 4.320 0.082 0.000 0.278 57 K C 0.465 177.055 176.600 -0.016 0.000 1.018 57 K CA 0.371 56.652 56.287 -0.009 0.000 0.981 57 K CB 0.459 32.953 32.500 -0.009 0.000 0.933 57 K HN 0.306 nan 8.250 nan 0.000 0.477 58 K N 1.497 121.885 120.400 -0.020 0.000 2.123 58 K HA 0.318 4.687 4.320 0.082 0.000 0.259 58 K C -0.584 175.998 176.600 -0.031 0.000 0.960 58 K CA -0.575 55.694 56.287 -0.030 0.000 0.872 58 K CB 1.835 34.318 32.500 -0.027 0.000 1.079 58 K HN 0.364 nan 8.250 nan 0.000 0.440 59 T N 1.124 115.654 114.554 -0.039 0.000 2.937 59 T HA 0.177 4.576 4.350 0.082 0.000 0.297 59 T C -0.762 173.922 174.700 -0.026 0.000 0.991 59 T CA -0.687 61.395 62.100 -0.030 0.000 0.990 59 T CB 1.276 70.125 68.868 -0.031 0.000 0.991 59 T HN 0.186 nan 8.240 nan 0.000 0.440 60 V N 5.726 125.628 119.914 -0.020 0.000 2.405 60 V HA 0.203 4.372 4.120 0.082 0.000 0.264 60 V C 1.554 177.645 176.094 -0.005 0.000 1.048 60 V CA -0.083 62.206 62.300 -0.019 0.000 0.966 60 V CB 0.043 31.851 31.823 -0.025 0.000 1.015 60 V HN 0.912 nan 8.190 nan 0.000 0.477 61 I N 1.694 122.268 120.570 0.008 0.000 3.228 61 I HA 0.315 4.534 4.170 0.082 0.000 0.279 61 I C 0.717 176.842 176.117 0.012 0.000 1.221 61 I CA 0.506 61.821 61.300 0.025 0.000 1.458 61 I CB 0.425 38.466 38.000 0.069 0.000 1.105 61 I HN 0.590 nan 8.210 nan 0.000 0.445 62 C N 1.296 120.584 119.300 -0.020 0.000 2.891 62 C HA 0.474 4.983 4.460 0.082 0.000 0.342 62 C C -0.733 174.195 174.990 -0.103 0.000 1.126 62 C CA -0.765 58.222 59.018 -0.051 0.000 1.322 62 C CB 1.545 29.236 27.740 -0.083 0.000 1.763 62 C HN 0.427 nan 8.230 nan 0.000 0.491 63 K N 5.679 126.016 120.400 -0.105 0.000 2.679 63 K HA 0.361 4.730 4.320 0.082 0.000 0.188 63 K C -2.314 174.178 176.600 -0.180 0.000 1.055 63 K CA -1.072 55.143 56.287 -0.121 0.000 1.006 63 K CB 0.934 33.397 32.500 -0.061 0.000 1.317 63 K HN 0.644 nan 8.250 nan 0.000 0.584 64 P HA -0.055 nan 4.420 nan 0.000 0.264 64 P C -1.087 176.053 177.300 -0.266 0.000 1.183 64 P CA 0.279 62.952 63.100 -0.712 0.000 0.763 64 P CB 0.854 31.937 31.700 -1.029 0.000 0.807 65 E N 1.519 121.719 120.200 -0.000 0.000 2.354 65 E HA 0.506 4.905 4.350 0.082 0.000 0.283 65 E C -1.834 174.926 176.600 0.268 0.000 0.938 65 E CA -1.084 55.385 56.400 0.115 0.000 0.777 65 E CB 1.132 30.873 29.700 0.068 0.000 1.222 65 E HN 0.040 nan 8.360 nan 0.000 0.423 66 V N 3.553 123.595 119.914 0.215 0.000 2.407 66 V HA 0.397 4.566 4.120 0.082 0.000 0.291 66 V C -0.259 175.961 176.094 0.210 0.000 1.018 66 V CA -1.032 61.386 62.300 0.196 0.000 0.842 66 V CB 1.067 32.987 31.823 0.163 0.000 0.996 66 V HN 0.845 nan 8.190 nan 0.000 0.426 67 N N 4.135 122.921 118.700 0.144 0.000 2.735 67 N HA -0.223 4.566 4.740 0.082 0.000 0.248 67 N C 1.179 176.740 175.510 0.084 0.000 1.083 67 N CA 1.582 54.714 53.050 0.137 0.000 0.703 67 N CB -1.113 37.493 38.487 0.198 0.000 1.005 67 N HN 1.531 nan 8.380 nan 0.000 0.550 68 G N -2.016 106.795 108.800 0.019 0.000 2.217 68 G HA2 -0.362 3.647 3.960 0.082 0.000 0.246 68 G HA3 -0.362 3.647 3.960 0.082 0.000 0.246 68 G C -0.183 174.592 174.900 -0.209 0.000 0.990 68 G CA 0.288 45.314 45.100 -0.124 0.000 0.627 68 G HN 0.434 nan 8.290 nan 0.000 0.522 69 Y N 2.060 122.362 120.300 0.004 0.000 2.504 69 Y HA 0.503 5.103 4.550 0.082 0.000 0.351 69 Y C 1.423 177.311 175.900 -0.021 0.000 0.988 69 Y CA -0.014 58.081 58.100 -0.008 0.000 1.239 69 Y CB 0.993 39.452 38.460 -0.002 0.000 1.128 69 Y HN 0.313 nan 8.280 nan 0.000 0.525 70 G N 1.894 110.726 108.800 0.053 0.000 2.491 70 G HA2 0.395 4.404 3.960 0.082 0.000 0.242 70 G HA3 0.395 4.404 3.960 0.082 0.000 0.242 70 G C 0.419 175.305 174.900 -0.023 0.000 1.266 70 G CA -0.161 44.936 45.100 -0.006 0.000 0.844 70 G HN 0.810 nan 8.290 nan 0.000 0.571 71 G N -0.729 108.024 108.800 -0.078 0.000 2.522 71 G HA2 0.515 4.524 3.960 0.082 0.000 0.304 71 G HA3 0.515 4.524 3.960 0.082 0.000 0.304 71 G C -0.233 174.596 174.900 -0.119 0.000 1.210 71 G CA -0.795 44.242 45.100 -0.104 0.000 0.960 71 G HN 0.605 nan 8.290 nan 0.000 0.497 72 I N 2.011 122.512 120.570 -0.114 0.000 2.833 72 I HA 0.206 4.425 4.170 0.082 0.000 0.286 72 I C -2.238 173.830 176.117 -0.081 0.000 1.287 72 I CA -1.643 59.593 61.300 -0.107 0.000 1.046 72 I CB 1.948 39.869 38.000 -0.131 0.000 1.612 72 I HN 0.221 nan 8.210 nan 0.000 0.585 73 P HA 0.061 nan 4.420 nan 0.000 0.266 73 P C 0.315 177.585 177.300 -0.051 0.000 1.215 73 P CA 0.281 63.325 63.100 -0.093 0.000 0.763 73 P CB 1.880 33.502 31.700 -0.130 0.000 0.806 74 A N 3.424 126.228 122.820 -0.027 0.000 2.312 74 A HA 0.545 4.914 4.320 0.082 0.000 0.215 74 A C 0.907 178.507 177.584 0.028 0.000 1.256 74 A CA 0.564 52.611 52.037 0.016 0.000 0.966 74 A CB 0.246 19.273 19.000 0.045 0.000 1.053 74 A HN 0.588 nan 8.150 nan 0.000 0.510 75 G N -1.465 107.337 108.800 0.002 0.000 2.690 75 G HA2 0.510 4.519 3.960 0.082 0.000 0.293 75 G HA3 0.510 4.519 3.960 0.082 0.000 0.293 75 G C -1.210 173.685 174.900 -0.007 0.000 1.399 75 G CA -0.285 44.823 45.100 0.014 0.000 0.890 75 G HN 0.374 nan 8.290 nan 0.000 0.485 76 C N -0.035 119.267 119.300 0.003 0.000 3.090 76 C HA 0.880 5.389 4.460 0.082 0.000 0.305 76 C C -1.017 174.015 174.990 0.070 0.000 1.292 76 C CA -0.953 58.067 59.018 0.003 0.000 1.482 76 C CB 2.129 29.829 27.740 -0.066 0.000 1.897 76 C HN 0.703 nan 8.230 nan 0.000 0.469 77 Q N 0.643 120.530 119.800 0.145 0.000 2.284 77 Q HA 0.321 4.710 4.340 0.082 0.000 0.269 77 Q C -1.008 175.253 176.000 0.435 0.000 1.026 77 Q CA -0.161 55.822 55.803 0.300 0.000 0.831 77 Q CB 2.064 30.934 28.738 0.219 0.000 1.322 77 Q HN 0.961 nan 8.270 nan 0.000 0.419 78 C N 2.026 121.581 119.300 0.425 0.000 2.536 78 C HA 0.360 4.869 4.460 0.082 0.000 0.396 78 C C 0.444 175.706 174.990 0.455 0.000 1.279 78 C CA 0.017 59.254 59.018 0.365 0.000 2.148 78 C CB 0.348 28.240 27.740 0.254 0.000 2.584 78 C HN 0.773 nan 8.230 nan 0.000 0.579 79 D N 1.862 122.507 120.400 0.408 0.000 2.329 79 D HA 0.227 4.916 4.640 0.082 0.000 0.246 79 D C 1.025 177.318 176.300 -0.011 0.000 1.111 79 D CA -0.102 54.060 54.000 0.270 0.000 0.941 79 D CB 0.726 41.807 40.800 0.469 0.000 1.169 79 D HN 0.679 nan 8.370 nan 0.000 0.441 80 R N 1.067 121.397 120.500 -0.283 0.000 2.055 80 R HA -0.025 4.364 4.340 0.082 0.000 0.221 80 R C 0.659 176.842 176.300 -0.196 0.000 1.154 80 R CA 0.598 56.426 56.100 -0.453 0.000 0.975 80 R CB 0.039 29.667 30.300 -1.121 0.000 0.869 80 R HN 0.438 nan 8.270 nan 0.000 0.437 81 D N 0.317 120.646 120.400 -0.118 0.000 2.348 81 D HA 0.053 4.742 4.640 0.082 0.000 0.216 81 D C -0.210 176.111 176.300 0.035 0.000 0.970 81 D CA 0.799 54.786 54.000 -0.022 0.000 0.889 81 D CB 0.545 41.351 40.800 0.009 0.000 0.912 81 D HN 0.287 nan 8.370 nan 0.000 0.524 82 A N 0.125 122.978 122.820 0.055 0.000 2.520 82 A HA 0.315 4.684 4.320 0.082 0.000 0.298 82 A C -0.604 177.024 177.584 0.073 0.000 1.051 82 A CA -0.739 51.340 52.037 0.069 0.000 0.690 82 A CB 1.052 20.105 19.000 0.089 0.000 1.281 82 A HN -0.015 nan 8.150 nan 0.000 0.402 83 N N 1.972 120.707 118.700 0.058 0.000 2.895 83 N HA 0.124 4.913 4.740 0.082 0.000 0.277 83 N C -0.368 175.164 175.510 0.037 0.000 1.185 83 N CA 0.140 53.226 53.050 0.060 0.000 1.106 83 N CB 0.067 38.593 38.487 0.065 0.000 1.422 83 N HN 0.735 nan 8.380 nan 0.000 0.521 84 Q N 1.960 121.788 119.800 0.047 0.000 2.456 84 Q HA 0.470 4.859 4.340 0.082 0.000 0.283 84 Q C -1.401 174.603 176.000 0.006 0.000 1.084 84 Q CA -0.954 54.838 55.803 -0.018 0.000 0.801 84 Q CB 1.592 30.304 28.738 -0.043 0.000 1.434 84 Q HN 0.206 nan 8.270 nan 0.000 0.419 85 L N 1.616 122.773 121.223 -0.110 0.000 2.317 85 L HA 0.533 4.922 4.340 0.082 0.000 0.281 85 L C -0.969 175.836 176.870 -0.109 0.000 1.024 85 L CA -0.814 53.992 54.840 -0.056 0.000 0.810 85 L CB 0.955 42.883 42.059 -0.219 0.000 1.240 85 L HN 0.591 nan 8.230 nan 0.000 0.427 86 F N 2.388 122.364 119.950 0.044 0.000 2.391 86 F HA 0.397 4.972 4.527 0.081 0.000 0.359 86 F C 0.106 175.861 175.800 -0.075 0.000 1.122 86 F CA -0.442 57.552 58.000 -0.010 0.000 1.120 86 F CB 1.554 40.551 39.000 -0.005 0.000 1.142 86 F HN 0.016 nan 8.300 nan 0.000 0.483 87 V N 3.828 123.729 119.914 -0.022 0.000 2.448 87 V HA 0.630 4.799 4.120 0.082 0.000 0.295 87 V C 0.006 176.060 176.094 -0.067 0.000 1.025 87 V CA -1.142 61.123 62.300 -0.057 0.000 0.859 87 V CB 1.439 33.194 31.823 -0.113 0.000 0.988 87 V HN 0.832 nan 8.190 nan 0.000 0.431 88 A N 3.609 126.396 122.820 -0.054 0.000 2.354 88 A HA 0.490 4.859 4.320 0.082 0.000 0.281 88 A C -0.154 177.392 177.584 -0.064 0.000 1.174 88 A CA -0.116 51.884 52.037 -0.062 0.000 0.828 88 A CB 0.109 19.082 19.000 -0.045 0.000 1.099 88 A HN 0.811 nan 8.150 nan 0.000 0.516 89 D N 2.830 123.185 120.400 -0.075 0.000 2.502 89 D HA 0.333 5.022 4.640 0.082 0.000 0.249 89 D C 0.632 176.909 176.300 -0.038 0.000 1.092 89 D CA -0.549 53.409 54.000 -0.070 0.000 0.839 89 D CB 1.588 42.329 40.800 -0.098 0.000 1.264 89 D HN 0.393 nan 8.370 nan 0.000 0.511 90 M N 3.068 122.664 119.600 -0.006 0.000 2.446 90 M HA -0.038 4.491 4.480 0.082 0.000 0.263 90 M C 1.522 177.885 176.300 0.106 0.000 1.066 90 M CA 1.258 56.600 55.300 0.069 0.000 1.087 90 M CB 0.142 32.817 32.600 0.124 0.000 1.406 90 M HN 0.249 nan 8.290 nan 0.000 0.459 91 R N -1.636 118.877 120.500 0.021 0.000 2.257 91 R HA 0.329 4.718 4.340 0.082 0.000 0.195 91 R C 1.486 177.779 176.300 -0.010 0.000 0.921 91 R CA 0.668 56.783 56.100 0.024 0.000 1.069 91 R CB -0.035 30.251 30.300 -0.023 0.000 1.115 91 R HN 0.366 nan 8.270 nan 0.000 0.571 92 L N -0.611 120.591 121.223 -0.034 0.000 2.664 92 L HA 0.306 4.695 4.340 0.082 0.000 0.233 92 L C 1.187 178.016 176.870 -0.069 0.000 1.113 92 L CA 0.419 55.233 54.840 -0.042 0.000 0.896 92 L CB 0.239 42.280 42.059 -0.030 0.000 1.163 92 L HN 0.307 nan 8.230 nan 0.000 0.497 93 G N 1.314 110.064 108.800 -0.084 0.000 2.742 93 G HA2 -0.296 3.713 3.960 0.082 0.000 0.255 93 G HA3 -0.296 3.713 3.960 0.082 0.000 0.255 93 G C -0.748 174.061 174.900 -0.151 0.000 1.322 93 G CA 0.013 45.032 45.100 -0.136 0.000 0.967 93 G HN 0.021 nan 8.290 nan 0.000 0.556 94 L N 1.326 122.436 121.223 -0.189 0.000 2.313 94 L HA 0.854 5.243 4.340 0.082 0.000 0.283 94 L C -0.244 176.528 176.870 -0.163 0.000 1.013 94 L CA -0.673 54.053 54.840 -0.190 0.000 0.816 94 L CB 1.337 43.224 42.059 -0.286 0.000 1.236 94 L HN 0.617 nan 8.230 nan 0.000 0.419 95 L N 5.141 126.285 121.223 -0.131 0.000 2.341 95 L HA 0.708 5.097 4.340 0.082 0.000 0.267 95 L C -0.958 175.786 176.870 -0.210 0.000 1.009 95 L CA -1.160 53.618 54.840 -0.104 0.000 0.819 95 L CB 2.207 44.226 42.059 -0.067 0.000 1.323 95 L HN 0.237 nan 8.230 nan 0.000 0.425 96 V N 2.660 122.435 119.914 -0.232 0.000 2.378 96 V HA 0.380 4.549 4.120 0.082 0.000 0.288 96 V C -0.248 175.731 176.094 -0.191 0.000 1.016 96 V CA -0.564 61.475 62.300 -0.436 0.000 0.840 96 V CB 1.955 33.447 31.823 -0.551 0.000 0.994 96 V HN 0.416 nan 8.190 nan 0.000 0.431 97 V N 5.177 124.978 119.914 -0.187 0.000 2.417 97 V HA 0.458 4.627 4.120 0.082 0.000 0.291 97 V C -0.050 175.978 176.094 -0.111 0.000 1.024 97 V CA -0.771 61.478 62.300 -0.086 0.000 0.861 97 V CB 1.691 33.446 31.823 -0.114 0.000 0.985 97 V HN 0.770 nan 8.190 nan 0.000 0.436 98 Q N 1.767 121.535 119.800 -0.053 0.000 2.256 98 Q HA 0.254 4.643 4.340 0.082 0.000 0.232 98 Q C 1.490 177.471 176.000 -0.031 0.000 0.965 98 Q CA 0.184 55.960 55.803 -0.044 0.000 0.908 98 Q CB 1.100 29.826 28.738 -0.019 0.000 1.209 98 Q HN 0.962 nan 8.270 nan 0.000 0.489 99 T N -2.503 112.047 114.554 -0.007 0.000 2.962 99 T HA -0.149 4.250 4.350 0.082 0.000 0.270 99 T C 0.812 175.551 174.700 0.065 0.000 1.088 99 T CA 1.369 63.499 62.100 0.051 0.000 1.127 99 T CB -0.090 68.838 68.868 0.099 0.000 0.883 99 T HN 0.601 nan 8.240 nan 0.000 0.493 100 D N 0.858 121.281 120.400 0.039 0.000 2.349 100 D HA 0.214 4.903 4.640 0.082 0.000 0.224 100 D C 1.712 178.035 176.300 0.038 0.000 1.029 100 D CA 0.693 54.715 54.000 0.037 0.000 0.879 100 D CB -0.693 40.122 40.800 0.024 0.000 0.906 100 D HN 0.605 nan 8.370 nan 0.000 0.528 101 G N -0.007 108.818 108.800 0.041 0.000 2.232 101 G HA2 -0.261 3.748 3.960 0.082 0.000 0.226 101 G HA3 -0.261 3.748 3.960 0.082 0.000 0.226 101 G C 0.544 175.502 174.900 0.096 0.000 0.996 101 G CA 0.325 45.457 45.100 0.053 0.000 0.626 101 G HN 0.785 nan 8.290 nan 0.000 0.509 102 T N -0.121 114.476 114.554 0.072 0.000 2.898 102 T HA 0.633 5.032 4.350 0.082 0.000 0.301 102 T C -0.035 174.740 174.700 0.125 0.000 1.049 102 T CA 0.451 62.595 62.100 0.072 0.000 1.095 102 T CB 1.496 70.356 68.868 -0.013 0.000 0.976 102 T HN 1.637 nan 8.240 nan 0.000 0.539 103 F N -1.399 118.507 119.950 -0.073 0.000 2.662 103 F HA 0.881 5.457 4.527 0.082 0.000 0.312 103 F C -1.189 174.555 175.800 -0.093 0.000 1.113 103 F CA -1.282 56.658 58.000 -0.099 0.000 0.951 103 F CB 1.573 40.511 39.000 -0.103 0.000 1.344 103 F HN 0.441 nan 8.300 nan 0.000 0.462 104 E N 0.998 121.126 120.200 -0.119 0.000 2.314 104 E HA 0.188 4.587 4.350 0.082 0.000 0.272 104 E C -1.660 174.929 176.600 -0.019 0.000 0.884 104 E CA -0.699 55.580 56.400 -0.203 0.000 0.753 104 E CB 2.462 32.069 29.700 -0.155 0.000 1.213 104 E HN 0.840 nan 8.360 nan 0.000 0.432 105 E N 4.089 124.268 120.200 -0.036 0.000 2.194 105 E HA 0.097 4.495 4.350 0.082 0.000 0.284 105 E C 0.671 177.226 176.600 -0.076 0.000 1.035 105 E CA -0.421 55.980 56.400 0.001 0.000 0.836 105 E CB 0.508 30.221 29.700 0.022 0.000 1.070 105 E HN 0.339 nan 8.360 nan 0.000 0.401 106 I N 3.002 123.494 120.570 -0.131 0.000 2.233 106 I HA -0.032 4.187 4.170 0.082 0.000 0.243 106 I C 0.961 176.988 176.117 -0.150 0.000 1.093 106 I CA 1.059 62.245 61.300 -0.189 0.000 1.380 106 I CB -0.961 36.799 38.000 -0.400 0.000 1.067 106 I HN 0.505 nan 8.210 nan 0.000 0.413 107 A N 0.028 122.753 122.820 -0.157 0.000 2.488 107 A HA 0.469 4.838 4.320 0.082 0.000 0.295 107 A C 0.523 178.042 177.584 -0.109 0.000 1.045 107 A CA -0.585 51.382 52.037 -0.117 0.000 0.703 107 A CB 1.322 20.246 19.000 -0.128 0.000 1.271 107 A HN 0.094 nan 8.150 nan 0.000 0.400 108 K N 0.417 120.773 120.400 -0.073 0.000 2.352 108 K HA 0.160 4.529 4.320 0.082 0.000 0.194 108 K C -0.026 176.541 176.600 -0.056 0.000 1.038 108 K CA 0.841 57.088 56.287 -0.065 0.000 1.023 108 K CB 0.318 32.789 32.500 -0.049 0.000 0.840 108 K HN 0.611 nan 8.250 nan 0.000 0.519 109 K N 1.260 121.633 120.400 -0.045 0.000 2.508 109 K HA 0.095 4.464 4.320 0.082 0.000 0.260 109 K C -1.323 175.270 176.600 -0.010 0.000 0.949 109 K CA -0.821 55.453 56.287 -0.021 0.000 0.834 109 K CB 1.925 34.421 32.500 -0.007 0.000 1.365 109 K HN -0.040 nan 8.250 nan 0.000 0.437 110 D N -0.384 120.034 120.400 0.029 0.000 2.478 110 D HA -0.003 4.686 4.640 0.082 0.000 0.269 110 D C 0.978 177.314 176.300 0.060 0.000 1.232 110 D CA -0.399 53.643 54.000 0.070 0.000 1.059 110 D CB 0.339 41.261 40.800 0.204 0.000 1.104 110 D HN 0.393 nan 8.370 nan 0.000 0.566 111 S N -1.414 114.328 115.700 0.070 0.000 2.469 111 S HA -0.159 4.360 4.470 0.082 0.000 0.238 111 S C 1.016 175.634 174.600 0.031 0.000 0.998 111 S CA 0.643 58.868 58.200 0.042 0.000 0.957 111 S CB -0.403 62.816 63.200 0.032 0.000 0.764 111 S HN 0.488 nan 8.310 nan 0.000 0.514 112 E N 0.644 120.866 120.200 0.038 0.000 2.463 112 E HA 0.254 4.653 4.350 0.082 0.000 0.193 112 E C 1.335 177.948 176.600 0.022 0.000 1.041 112 E CA 0.445 56.860 56.400 0.025 0.000 0.879 112 E CB 0.074 29.788 29.700 0.024 0.000 0.997 112 E HN 0.677 nan 8.360 nan 0.000 0.478 113 G N 2.374 111.188 108.800 0.024 0.000 2.184 113 G HA2 -0.351 3.658 3.960 0.082 0.000 0.264 113 G HA3 -0.351 3.658 3.960 0.082 0.000 0.264 113 G C 0.498 175.408 174.900 0.016 0.000 0.975 113 G CA 0.529 45.638 45.100 0.015 0.000 0.642 113 G HN 0.298 nan 8.290 nan 0.000 0.536 114 R N 0.343 120.860 120.500 0.029 0.000 2.441 114 R HA 0.521 4.910 4.340 0.082 0.000 0.284 114 R C 0.692 177.013 176.300 0.035 0.000 1.070 114 R CA -0.747 55.373 56.100 0.032 0.000 1.047 114 R CB 0.332 30.661 30.300 0.048 0.000 1.016 114 R HN 0.225 nan 8.270 nan 0.000 0.477 115 R N 2.469 122.980 120.500 0.018 0.000 2.640 115 R HA -0.065 4.324 4.340 0.082 0.000 0.270 115 R C 0.210 176.524 176.300 0.024 0.000 1.024 115 R CA 0.166 56.269 56.100 0.004 0.000 1.085 115 R CB 0.222 30.514 30.300 -0.012 0.000 0.963 115 R HN 0.492 nan 8.270 nan 0.000 0.426 116 M N 1.938 121.527 119.600 -0.019 0.000 2.240 116 M HA 0.050 4.579 4.480 0.082 0.000 0.333 116 M C -0.461 175.830 176.300 -0.015 0.000 1.110 116 M CA 0.883 56.146 55.300 -0.061 0.000 1.173 116 M CB 0.806 33.310 32.600 -0.159 0.000 1.458 116 M HN 0.451 nan 8.290 nan 0.000 0.458 117 Q N 1.634 121.449 119.800 0.025 0.000 2.257 117 Q HA 0.599 4.988 4.340 0.082 0.000 0.262 117 Q C -0.090 175.916 176.000 0.011 0.000 0.997 117 Q CA -0.729 55.123 55.803 0.081 0.000 0.873 117 Q CB 1.408 30.276 28.738 0.216 0.000 1.312 117 Q HN 0.973 nan 8.270 nan 0.000 0.450 118 G N 0.486 109.308 108.800 0.036 0.000 2.432 118 G HA2 0.232 4.241 3.960 0.082 0.000 0.239 118 G HA3 0.232 4.241 3.960 0.082 0.000 0.239 118 G C -0.408 174.487 174.900 -0.008 0.000 1.291 118 G CA -0.250 44.862 45.100 0.021 0.000 0.863 118 G HN 0.588 nan 8.290 nan 0.000 0.560 119 C N 1.793 121.069 119.300 -0.041 0.000 2.401 119 C HA 0.497 5.006 4.460 0.082 0.000 0.356 119 C C 1.466 176.423 174.990 -0.054 0.000 1.192 119 C CA -0.747 58.237 59.018 -0.056 0.000 2.028 119 C CB 1.941 29.635 27.740 -0.077 0.000 2.344 119 C HN 0.945 nan 8.230 nan 0.000 0.525 120 N N -0.238 118.421 118.700 -0.068 0.000 2.529 120 N HA 0.078 4.867 4.740 0.082 0.000 0.231 120 N C -0.680 174.826 175.510 -0.007 0.000 1.072 120 N CA 0.494 53.522 53.050 -0.036 0.000 0.854 120 N CB 0.591 39.036 38.487 -0.069 0.000 1.465 120 N HN 0.803 nan 8.380 nan 0.000 0.452 121 D N -0.388 120.000 120.400 -0.019 0.000 2.596 121 D HA 0.464 5.153 4.640 0.082 0.000 0.262 121 D C -1.136 175.157 176.300 -0.013 0.000 1.210 121 D CA -0.276 53.726 54.000 0.003 0.000 0.873 121 D CB 2.341 43.158 40.800 0.028 0.000 1.408 121 D HN 0.326 nan 8.370 nan 0.000 0.441 122 C N -0.068 119.230 119.300 -0.004 0.000 3.288 122 C HA 1.046 5.555 4.460 0.082 0.000 0.318 122 C C -1.308 173.680 174.990 -0.004 0.000 1.356 122 C CA -0.814 58.184 59.018 -0.034 0.000 1.359 122 C CB 0.817 28.490 27.740 -0.112 0.000 1.688 122 C HN 0.732 nan 8.230 nan 0.000 0.467 123 A N 0.832 123.646 122.820 -0.009 0.000 2.465 123 A HA 0.758 5.127 4.320 0.082 0.000 0.292 123 A C -1.427 176.216 177.584 0.099 0.000 1.041 123 A CA -0.161 51.925 52.037 0.082 0.000 0.718 123 A CB 0.660 19.729 19.000 0.115 0.000 1.266 123 A HN 0.802 nan 8.150 nan 0.000 0.403 124 F N 2.289 122.324 119.950 0.141 0.000 2.410 124 F HA 0.396 4.973 4.527 0.084 0.000 0.348 124 F C 0.811 176.676 175.800 0.108 0.000 1.106 124 F CA -0.313 57.700 58.000 0.022 0.000 1.163 124 F CB 1.361 40.325 39.000 -0.060 0.000 1.129 124 F HN 0.738 nan 8.300 nan 0.000 0.516 125 D N 1.409 122.023 120.400 0.355 0.000 2.432 125 D HA 0.060 4.749 4.640 0.082 0.000 0.258 125 D C 0.427 176.904 176.300 0.294 0.000 1.146 125 D CA -0.312 53.910 54.000 0.370 0.000 1.015 125 D CB 0.273 41.311 40.800 0.397 0.000 1.107 125 D HN 0.358 nan 8.370 nan 0.000 0.529 126 Y N -0.660 119.828 120.300 0.314 0.000 2.639 126 Y HA 0.011 4.611 4.550 0.084 0.000 0.297 126 Y C 1.431 177.402 175.900 0.119 0.000 1.151 126 Y CA 0.484 58.651 58.100 0.112 0.000 1.335 126 Y CB -0.593 37.786 38.460 -0.134 0.000 0.994 126 Y HN 0.531 nan 8.280 nan 0.000 0.548 127 E N -1.262 119.068 120.200 0.217 0.000 2.479 127 E HA 0.184 4.583 4.350 0.082 0.000 0.193 127 E C 1.614 178.192 176.600 -0.037 0.000 1.049 127 E CA 0.473 56.939 56.400 0.109 0.000 0.870 127 E CB 0.090 29.859 29.700 0.115 0.000 0.944 127 E HN 0.455 nan 8.360 nan 0.000 0.492 128 G N 1.826 110.439 108.800 -0.313 0.000 2.175 128 G HA2 -0.211 3.798 3.960 0.082 0.000 0.244 128 G HA3 -0.211 3.798 3.960 0.082 0.000 0.244 128 G C -0.039 174.715 174.900 -0.243 0.000 0.982 128 G CA -0.326 44.400 45.100 -0.623 0.000 0.641 128 G HN 0.146 nan 8.290 nan 0.000 0.527 129 N N 0.133 118.756 118.700 -0.128 0.000 2.499 129 N HA 0.477 5.266 4.740 0.082 0.000 0.281 129 N C -0.452 174.912 175.510 -0.243 0.000 1.098 129 N CA -0.270 52.644 53.050 -0.226 0.000 0.979 129 N CB 1.888 40.182 38.487 -0.322 0.000 1.121 129 N HN 0.245 nan 8.380 nan 0.000 0.466 130 L N 3.310 124.282 121.223 -0.419 0.000 2.265 130 L HA 0.410 4.799 4.340 0.082 0.000 0.289 130 L C -1.259 175.313 176.870 -0.495 0.000 1.033 130 L CA -0.611 53.905 54.840 -0.541 0.000 0.814 130 L CB 0.208 41.836 42.059 -0.718 0.000 1.203 130 L HN 0.424 nan 8.230 nan 0.000 0.423 131 W N 6.730 127.921 121.300 -0.182 0.000 2.338 131 W HA 0.616 5.324 4.660 0.081 0.000 0.307 131 W C -0.397 176.045 176.519 -0.128 0.000 1.167 131 W CA -0.238 57.028 57.345 -0.130 0.000 1.208 131 W CB 0.651 30.029 29.460 -0.137 0.000 1.228 131 W HN 0.286 nan 8.180 nan 0.000 0.499 132 I N 2.928 123.549 120.570 0.086 0.000 2.608 132 I HA 0.416 4.635 4.170 0.082 0.000 0.295 132 I C 0.187 176.331 176.117 0.044 0.000 1.049 132 I CA -1.148 60.174 61.300 0.037 0.000 1.063 132 I CB 2.171 40.177 38.000 0.010 0.000 1.248 132 I HN 0.297 nan 8.210 nan 0.000 0.424 133 T N 1.650 116.192 114.554 -0.019 0.000 2.837 133 T HA 0.768 5.167 4.350 0.082 0.000 0.285 133 T C -0.219 174.446 174.700 -0.059 0.000 0.984 133 T CA -0.756 61.292 62.100 -0.087 0.000 1.049 133 T CB 1.720 70.496 68.868 -0.152 0.000 0.947 133 T HN 0.726 nan 8.240 nan 0.000 0.472 134 A N 4.577 127.366 122.820 -0.053 0.000 2.842 134 A HA 0.576 4.945 4.320 0.082 0.000 0.339 134 A C -1.792 175.707 177.584 -0.141 0.000 1.177 134 A CA -1.503 50.529 52.037 -0.008 0.000 0.797 134 A CB 0.805 19.974 19.000 0.281 0.000 1.094 134 A HN 0.687 nan 8.150 nan 0.000 0.474 135 P HA 0.079 nan 4.420 nan 0.000 0.236 135 P C 0.741 177.794 177.300 -0.411 0.000 1.177 135 P CA 0.922 63.652 63.100 -0.617 0.000 0.773 135 P CB 0.357 31.154 31.700 -1.503 0.000 0.878 136 A N 0.253 122.971 122.820 -0.169 0.000 2.242 136 A HA 0.612 4.981 4.320 0.082 0.000 0.304 136 A C 0.982 178.672 177.584 0.177 0.000 1.100 136 A CA -0.081 51.960 52.037 0.008 0.000 0.860 136 A CB -0.137 18.917 19.000 0.089 0.000 1.168 136 A HN 0.177 nan 8.150 nan 0.000 0.503 137 G N -0.955 107.977 108.800 0.220 0.000 2.504 137 G HA2 0.452 4.461 3.960 0.082 0.000 0.257 137 G HA3 0.452 4.461 3.960 0.082 0.000 0.257 137 G C -0.242 174.702 174.900 0.072 0.000 1.451 137 G CA -0.562 44.633 45.100 0.159 0.000 1.059 137 G HN 0.810 nan 8.290 nan 0.000 0.550 138 E N -0.518 119.687 120.200 0.009 0.000 2.442 138 E HA 0.214 4.613 4.350 0.082 0.000 0.262 138 E C 0.852 177.453 176.600 0.001 0.000 1.004 138 E CA -0.264 56.136 56.400 0.000 0.000 0.928 138 E CB 0.974 30.654 29.700 -0.032 0.000 0.937 138 E HN 0.406 nan 8.360 nan 0.000 0.446 139 V N 0.398 120.300 119.914 -0.019 0.000 3.376 139 V HA 0.290 4.459 4.120 0.082 0.000 0.303 139 V C 0.559 176.597 176.094 -0.092 0.000 1.100 139 V CA -0.556 61.722 62.300 -0.036 0.000 1.126 139 V CB 0.438 32.223 31.823 -0.062 0.000 1.085 139 V HN 0.755 nan 8.190 nan 0.000 0.480 140 A N 2.960 125.697 122.820 -0.138 0.000 2.547 140 A HA 0.353 4.722 4.320 0.082 0.000 0.233 140 A C -0.524 176.824 177.584 -0.393 0.000 1.067 140 A CA -0.163 51.660 52.037 -0.358 0.000 0.763 140 A CB -0.636 18.110 19.000 -0.425 0.000 1.007 140 A HN 0.963 nan 8.150 nan 0.000 0.506 141 P HA 0.097 nan 4.420 nan 0.000 0.245 141 P C 0.454 177.557 177.300 -0.329 0.000 1.212 141 P CA 0.860 63.476 63.100 -0.808 0.000 0.774 141 P CB -0.302 31.087 31.700 -0.518 0.000 0.999 142 A N 0.927 123.633 122.820 -0.191 0.000 2.483 142 A HA 0.048 4.417 4.320 0.082 0.000 0.238 142 A C 0.196 177.771 177.584 -0.016 0.000 1.070 142 A CA -0.060 51.930 52.037 -0.078 0.000 0.770 142 A CB -0.478 18.485 19.000 -0.062 0.000 1.008 142 A HN 0.066 nan 8.150 nan 0.000 0.497 143 D N 0.210 120.621 120.400 0.018 0.000 2.493 143 D HA 0.084 4.773 4.640 0.082 0.000 0.240 143 D C -0.166 176.196 176.300 0.103 0.000 1.142 143 D CA 0.575 54.618 54.000 0.072 0.000 0.872 143 D CB 0.074 40.901 40.800 0.045 0.000 1.173 143 D HN 0.396 nan 8.370 nan 0.000 0.467 144 Y N 3.557 123.876 120.300 0.031 0.000 2.620 144 Y HA 0.247 4.848 4.550 0.085 0.000 0.330 144 Y C 0.144 176.083 175.900 0.065 0.000 1.186 144 Y CA 0.117 58.245 58.100 0.045 0.000 1.467 144 Y CB 0.094 38.588 38.460 0.056 0.000 1.262 144 Y HN 0.378 nan 8.280 nan 0.000 0.550 145 T N 5.584 119.837 114.554 -0.502 0.000 2.900 145 T HA 0.762 5.161 4.350 0.082 0.000 0.303 145 T C -1.156 173.342 174.700 -0.336 0.000 1.142 145 T CA -1.355 60.533 62.100 -0.354 0.000 1.007 145 T CB 2.043 70.842 68.868 -0.115 0.000 1.156 145 T HN 0.845 nan 8.240 nan 0.000 0.490 146 R N -0.295 120.169 120.500 -0.060 0.000 2.651 146 R HA 0.618 5.007 4.340 0.082 0.000 0.278 146 R C -0.141 176.138 176.300 -0.035 0.000 1.010 146 R CA -0.793 55.305 56.100 -0.002 0.000 0.896 146 R CB 1.437 31.763 30.300 0.044 0.000 1.211 146 R HN 0.716 nan 8.270 nan 0.000 0.456 147 S N 2.677 118.090 115.700 -0.478 0.000 2.942 147 S HA 0.014 4.533 4.470 0.082 0.000 0.244 147 S C 1.091 175.629 174.600 -0.105 0.000 1.011 147 S CA -0.396 57.344 58.200 -0.767 0.000 1.102 147 S CB -0.112 62.432 63.200 -1.093 0.000 0.812 147 S HN 0.591 nan 8.310 nan 0.000 0.486 148 M N 1.058 120.702 119.600 0.074 0.000 2.229 148 M HA -0.006 4.523 4.480 0.082 0.000 0.264 148 M C 2.025 178.318 176.300 -0.011 0.000 1.063 148 M CA 1.544 56.851 55.300 0.011 0.000 1.114 148 M CB -0.893 31.638 32.600 -0.115 0.000 1.387 148 M HN 0.574 nan 8.290 nan 0.000 0.420 149 Q N -1.002 118.801 119.800 0.005 0.000 2.462 149 Q HA 0.076 4.465 4.340 0.082 0.000 0.224 149 Q C 0.047 176.069 176.000 0.036 0.000 0.911 149 Q CA 0.303 56.121 55.803 0.026 0.000 0.925 149 Q CB 0.797 29.563 28.738 0.047 0.000 1.063 149 Q HN 0.290 nan 8.270 nan 0.000 0.572 150 E N 1.251 121.481 120.200 0.051 0.000 2.212 150 E HA 0.250 4.649 4.350 0.082 0.000 0.270 150 E C -0.822 175.762 176.600 -0.027 0.000 0.956 150 E CA -0.418 56.042 56.400 0.099 0.000 0.825 150 E CB 1.308 31.189 29.700 0.301 0.000 1.167 150 E HN 0.013 nan 8.360 nan 0.000 0.400 151 K N 2.154 122.573 120.400 0.031 0.000 2.278 151 K HA 0.149 4.518 4.320 0.082 0.000 0.237 151 K C 0.036 176.669 176.600 0.054 0.000 1.229 151 K CA -0.049 56.222 56.287 -0.027 0.000 1.155 151 K CB -0.523 31.955 32.500 -0.036 0.000 1.590 151 K HN 0.378 nan 8.250 nan 0.000 0.290 152 F N -2.153 117.797 119.950 -0.001 0.000 2.772 152 F HA 0.348 4.930 4.527 0.093 0.000 0.316 152 F C 0.606 176.399 175.800 -0.011 0.000 1.114 152 F CA -1.190 56.801 58.000 -0.015 0.000 1.191 152 F CB 0.004 38.992 39.000 -0.021 0.000 1.065 152 F HN 0.050 nan 8.300 nan 0.000 0.534 153 G N 0.965 109.671 108.800 -0.157 0.000 2.432 153 G HA2 0.472 4.481 3.960 0.082 0.000 0.257 153 G HA3 0.472 4.481 3.960 0.082 0.000 0.257 153 G C -0.591 174.319 174.900 0.017 0.000 1.238 153 G CA -0.130 44.899 45.100 -0.119 0.000 0.838 153 G HN 0.299 nan 8.290 nan 0.000 0.547 154 S N -0.094 115.584 115.700 -0.037 0.000 2.715 154 S HA 0.711 5.230 4.470 0.082 0.000 0.307 154 S C -0.656 173.823 174.600 -0.202 0.000 1.119 154 S CA -0.628 57.504 58.200 -0.112 0.000 0.937 154 S CB 1.486 64.529 63.200 -0.262 0.000 1.150 154 S HN 0.429 nan 8.310 nan 0.000 0.521 155 I N 1.478 121.868 120.570 -0.300 0.000 2.545 155 I HA 0.492 4.711 4.170 0.082 0.000 0.292 155 I C -1.344 174.566 176.117 -0.345 0.000 1.040 155 I CA -0.528 60.629 61.300 -0.238 0.000 1.068 155 I CB 1.213 39.089 38.000 -0.207 0.000 1.251 155 I HN 0.643 nan 8.210 nan 0.000 0.424 156 Y N 3.197 123.466 120.300 -0.052 0.000 2.633 156 Y HA 0.576 5.177 4.550 0.084 0.000 0.339 156 Y C -0.076 175.749 175.900 -0.125 0.000 1.045 156 Y CA -0.649 57.410 58.100 -0.067 0.000 1.098 156 Y CB 2.160 40.581 38.460 -0.063 0.000 1.296 156 Y HN 0.582 nan 8.280 nan 0.000 0.494 157 C N 2.851 122.125 119.300 -0.043 0.000 2.442 157 C HA 0.516 5.025 4.460 0.082 0.000 0.335 157 C C -1.339 173.504 174.990 -0.246 0.000 1.134 157 C CA -0.888 57.870 59.018 -0.434 0.000 1.344 157 C CB -1.379 25.808 27.740 -0.921 0.000 1.956 157 C HN 0.665 nan 8.230 nan 0.000 0.438 158 F N 6.904 126.635 119.950 -0.366 0.000 2.375 158 F HA 0.468 5.044 4.527 0.081 0.000 0.362 158 F C 0.989 176.619 175.800 -0.284 0.000 1.129 158 F CA -0.092 57.756 58.000 -0.254 0.000 1.154 158 F CB 0.857 39.736 39.000 -0.202 0.000 1.205 158 F HN 0.741 nan 8.300 nan 0.000 0.513 159 T N 0.767 114.918 114.554 -0.671 0.000 2.788 159 T HA 0.155 4.554 4.350 0.082 0.000 0.287 159 T C 1.518 175.857 174.700 -0.602 0.000 1.007 159 T CA 0.066 61.834 62.100 -0.553 0.000 1.005 159 T CB 1.045 69.688 68.868 -0.374 0.000 1.012 159 T HN 0.660 nan 8.240 nan 0.000 0.530 160 T N -1.167 113.178 114.554 -0.348 0.000 2.833 160 T HA -0.146 4.253 4.350 0.082 0.000 0.269 160 T C 1.172 175.740 174.700 -0.221 0.000 1.054 160 T CA 1.277 63.233 62.100 -0.239 0.000 1.135 160 T CB -0.622 68.165 68.868 -0.137 0.000 0.869 160 T HN 0.839 nan 8.240 nan 0.000 0.466 161 D N 1.256 121.520 120.400 -0.227 0.000 2.352 161 D HA 0.215 4.904 4.640 0.082 0.000 0.236 161 D C 1.409 177.593 176.300 -0.193 0.000 1.148 161 D CA 0.320 54.223 54.000 -0.162 0.000 0.844 161 D CB -0.820 39.913 40.800 -0.112 0.000 0.933 161 D HN 0.615 nan 8.370 nan 0.000 0.507 162 G N 0.734 109.315 108.800 -0.364 0.000 2.160 162 G HA2 -0.264 3.744 3.960 0.082 0.000 0.251 162 G HA3 -0.264 3.744 3.960 0.082 0.000 0.251 162 G C -0.099 174.677 174.900 -0.207 0.000 1.008 162 G CA -0.153 44.733 45.100 -0.356 0.000 0.724 162 G HN 0.380 nan 8.290 nan 0.000 0.514 163 Q N -0.917 118.709 119.800 -0.291 0.000 2.257 163 Q HA 0.625 5.014 4.340 0.082 0.000 0.255 163 Q C 0.133 176.137 176.000 0.007 0.000 0.920 163 Q CA -0.779 54.969 55.803 -0.091 0.000 0.927 163 Q CB 1.590 30.268 28.738 -0.100 0.000 1.229 163 Q HN 0.344 nan 8.270 nan 0.000 0.433 164 M N 4.086 123.780 119.600 0.156 0.000 2.289 164 M HA 0.360 4.889 4.480 0.082 0.000 0.354 164 M C -1.438 174.953 176.300 0.152 0.000 1.210 164 M CA -0.019 55.404 55.300 0.205 0.000 1.174 164 M CB -0.118 32.556 32.600 0.122 0.000 1.297 164 M HN 0.493 nan 8.290 nan 0.000 0.423 165 I N 3.134 123.775 120.570 0.118 0.000 2.321 165 I HA 0.276 4.495 4.170 0.082 0.000 0.291 165 I C 0.137 176.331 176.117 0.128 0.000 0.998 165 I CA -0.639 60.715 61.300 0.091 0.000 1.227 165 I CB 1.437 39.425 38.000 -0.019 0.000 1.368 165 I HN 0.567 nan 8.210 nan 0.000 0.466 166 Q N 5.261 125.104 119.800 0.072 0.000 2.296 166 Q HA 0.144 4.533 4.340 0.082 0.000 0.263 166 Q C 0.652 176.552 176.000 -0.167 0.000 1.026 166 Q CA -0.314 55.341 55.803 -0.247 0.000 0.912 166 Q CB 1.240 29.803 28.738 -0.292 0.000 1.198 166 Q HN 0.760 nan 8.270 nan 0.000 0.407 167 V N 0.130 119.935 119.914 -0.181 0.000 3.590 167 V HA 0.344 4.513 4.120 0.082 0.000 0.265 167 V C 0.127 176.154 176.094 -0.112 0.000 1.239 167 V CA 0.393 62.630 62.300 -0.104 0.000 1.117 167 V CB 0.538 32.342 31.823 -0.032 0.000 0.818 167 V HN 0.683 nan 8.190 nan 0.000 0.451 168 D N -0.707 119.616 120.400 -0.129 0.000 2.694 168 D HA 0.575 5.264 4.640 0.082 0.000 0.260 168 D C -0.627 175.658 176.300 -0.026 0.000 1.250 168 D CA 0.686 54.668 54.000 -0.030 0.000 0.763 168 D CB 2.224 43.088 40.800 0.107 0.000 1.311 168 D HN 0.470 nan 8.370 nan 0.000 0.420 169 T N -1.879 112.680 114.554 0.009 0.000 2.696 169 T HA 0.711 5.110 4.350 0.082 0.000 0.291 169 T C -0.048 174.616 174.700 -0.060 0.000 1.095 169 T CA 0.010 62.112 62.100 0.003 0.000 1.026 169 T CB 1.020 69.864 68.868 -0.039 0.000 1.390 169 T HN 1.399 nan 8.240 nan 0.000 0.513 170 A N -0.226 122.564 122.820 -0.051 0.000 2.846 170 A HA -0.029 4.340 4.320 0.082 0.000 0.287 170 A C -0.187 177.237 177.584 -0.267 0.000 1.469 170 A CA 0.256 52.214 52.037 -0.131 0.000 0.757 170 A CB -2.760 16.137 19.000 -0.173 0.000 1.033 170 A HN 0.777 nan 8.150 nan 0.000 0.516 171 F N -0.659 119.190 119.950 -0.168 0.000 2.422 171 F HA 0.506 5.082 4.527 0.081 0.000 0.333 171 F C 0.969 176.675 175.800 -0.156 0.000 1.095 171 F CA -0.040 57.849 58.000 -0.185 0.000 1.038 171 F CB 1.496 40.380 39.000 -0.193 0.000 1.156 171 F HN 0.371 nan 8.300 nan 0.000 0.483 172 Q N 4.074 123.941 119.800 0.112 0.000 2.566 172 Q HA 0.223 4.612 4.340 0.082 0.000 0.221 172 Q C -1.049 175.056 176.000 0.175 0.000 1.195 172 Q CA -0.416 55.425 55.803 0.062 0.000 0.967 172 Q CB -0.245 28.534 28.738 0.068 0.000 1.337 172 Q HN 0.688 nan 8.270 nan 0.000 0.553 173 F N 3.035 122.927 119.950 -0.097 0.000 2.659 173 F HA -0.164 4.404 4.527 0.068 0.000 0.368 173 F C -2.291 173.480 175.800 -0.049 0.000 1.083 173 F CA -0.368 57.575 58.000 -0.096 0.000 1.195 173 F CB -0.247 38.693 39.000 -0.100 0.000 1.616 173 F HN 0.450 nan 8.300 nan 0.000 0.801 174 P HA 0.083 nan 4.420 nan 0.000 0.268 174 P C -0.269 176.915 177.300 -0.194 0.000 1.204 174 P CA 0.281 63.237 63.100 -0.239 0.000 0.768 174 P CB 1.507 32.922 31.700 -0.473 0.000 0.842 175 N N 2.145 120.818 118.700 -0.045 0.000 2.927 175 N HA 0.153 4.942 4.740 0.082 0.000 0.156 175 N C 0.558 176.074 175.510 0.009 0.000 1.474 175 N CA 0.186 53.259 53.050 0.038 0.000 1.124 175 N CB -0.249 38.366 38.487 0.213 0.000 1.132 175 N HN 0.406 nan 8.380 nan 0.000 0.444 176 G N 1.057 109.881 108.800 0.040 0.000 2.544 176 G HA2 0.433 4.442 3.960 0.082 0.000 0.242 176 G HA3 0.433 4.442 3.960 0.082 0.000 0.242 176 G C -0.494 174.386 174.900 -0.033 0.000 1.247 176 G CA -0.037 45.076 45.100 0.021 0.000 0.840 176 G HN 0.460 nan 8.290 nan 0.000 0.578 177 I N 0.262 120.810 120.570 -0.038 0.000 2.752 177 I HA 0.680 4.899 4.170 0.082 0.000 0.295 177 I C -0.584 175.490 176.117 -0.072 0.000 1.219 177 I CA -0.787 60.470 61.300 -0.072 0.000 1.030 177 I CB 2.046 40.018 38.000 -0.048 0.000 1.259 177 I HN 0.811 nan 8.210 nan 0.000 0.423 178 A N 5.857 128.595 122.820 -0.136 0.000 2.572 178 A HA 0.814 5.183 4.320 0.082 0.000 0.295 178 A C -1.958 175.562 177.584 -0.107 0.000 1.072 178 A CA -0.527 51.447 52.037 -0.104 0.000 0.691 178 A CB 1.960 20.786 19.000 -0.290 0.000 1.291 178 A HN 0.406 nan 8.150 nan 0.000 0.404 179 V N 1.294 121.193 119.914 -0.026 0.000 2.495 179 V HA 0.606 4.775 4.120 0.082 0.000 0.298 179 V C 0.201 176.107 176.094 -0.314 0.000 1.031 179 V CA -0.591 61.541 62.300 -0.279 0.000 0.871 179 V CB 1.601 33.191 31.823 -0.388 0.000 0.988 179 V HN 0.941 nan 8.190 nan 0.000 0.432 180 R N 3.519 123.673 120.500 -0.576 0.000 2.346 180 R HA 0.482 4.871 4.340 0.082 0.000 0.311 180 R C -0.692 175.118 176.300 -0.817 0.000 0.983 180 R CA -0.389 55.223 56.100 -0.812 0.000 0.880 180 R CB 0.673 30.463 30.300 -0.850 0.000 1.100 180 R HN 0.830 nan 8.270 nan 0.000 0.453 181 H N 3.850 122.731 119.070 -0.315 0.000 2.573 181 H HA 0.291 4.897 4.556 0.083 0.000 0.351 181 H C 0.199 175.667 175.328 0.233 0.000 1.163 181 H CA -0.883 55.157 56.048 -0.014 0.000 1.205 181 H CB 1.529 31.226 29.762 -0.109 0.000 1.605 181 H HN 0.341 nan 8.280 nan 0.000 0.525 182 M N 1.287 121.127 119.600 0.400 0.000 2.157 182 M HA -0.026 4.503 4.480 0.082 0.000 0.304 182 M C 1.293 177.691 176.300 0.162 0.000 1.171 182 M CA -0.182 55.214 55.300 0.159 0.000 1.157 182 M CB 0.167 32.760 32.600 -0.011 0.000 1.403 182 M HN 0.546 nan 8.290 nan 0.000 0.473 183 N N 1.507 120.261 118.700 0.091 0.000 2.364 183 N HA -0.157 4.632 4.740 0.082 0.000 0.183 183 N C 0.732 176.298 175.510 0.093 0.000 1.022 183 N CA 1.140 54.243 53.050 0.089 0.000 0.883 183 N CB -0.333 38.186 38.487 0.054 0.000 0.965 183 N HN 0.563 nan 8.380 nan 0.000 0.438 184 D N -1.320 119.131 120.400 0.085 0.000 2.340 184 D HA 0.107 4.796 4.640 0.082 0.000 0.220 184 D C 1.210 177.578 176.300 0.113 0.000 1.039 184 D CA 0.624 54.671 54.000 0.079 0.000 0.866 184 D CB -0.292 40.538 40.800 0.051 0.000 0.913 184 D HN 0.210 nan 8.370 nan 0.000 0.523 185 G N 0.580 109.494 108.800 0.191 0.000 2.176 185 G HA2 -0.312 3.697 3.960 0.082 0.000 0.232 185 G HA3 -0.312 3.697 3.960 0.082 0.000 0.232 185 G C 0.292 175.412 174.900 0.366 0.000 0.986 185 G CA -0.028 45.253 45.100 0.303 0.000 0.643 185 G HN 0.598 nan 8.290 nan 0.000 0.522 186 R N 1.428 122.091 120.500 0.271 0.000 2.401 186 R HA 0.434 4.823 4.340 0.082 0.000 0.299 186 R C -2.472 174.023 176.300 0.326 0.000 1.064 186 R CA -1.370 54.883 56.100 0.254 0.000 1.000 186 R CB 0.501 30.886 30.300 0.142 0.000 0.973 186 R HN 0.080 nan 8.270 nan 0.000 0.438 187 P HA 0.046 nan 4.420 nan 0.000 0.276 187 P C -1.185 176.152 177.300 0.061 0.000 1.243 187 P CA 0.180 63.289 63.100 0.016 0.000 0.768 187 P CB 0.315 32.033 31.700 0.030 0.000 0.856 188 Y N 1.279 121.453 120.300 -0.211 0.000 2.515 188 Y HA 0.424 5.024 4.550 0.084 0.000 0.267 188 Y C -0.151 175.642 175.900 -0.177 0.000 1.058 188 Y CA -0.230 57.784 58.100 -0.143 0.000 1.231 188 Y CB 0.436 38.850 38.460 -0.077 0.000 1.350 188 Y HN 0.254 nan 8.280 nan 0.000 0.554 189 Q N 1.605 120.977 119.800 -0.714 0.000 2.289 189 Q HA 0.512 4.901 4.340 0.082 0.000 0.270 189 Q C -2.419 173.243 176.000 -0.564 0.000 1.038 189 Q CA -1.076 54.364 55.803 -0.606 0.000 0.812 189 Q CB 2.719 31.009 28.738 -0.746 0.000 1.300 189 Q HN 0.394 nan 8.270 nan 0.000 0.427 190 L N 4.715 125.668 121.223 -0.450 0.000 2.322 190 L HA 0.563 4.952 4.340 0.082 0.000 0.281 190 L C -1.471 175.221 176.870 -0.296 0.000 1.014 190 L CA -0.460 54.107 54.840 -0.454 0.000 0.815 190 L CB 1.392 43.103 42.059 -0.581 0.000 1.247 190 L HN 0.577 nan 8.230 nan 0.000 0.421 191 I N 6.184 126.554 120.570 -0.332 0.000 2.404 191 I HA 0.469 4.688 4.170 0.082 0.000 0.293 191 I C -0.564 175.434 176.117 -0.199 0.000 0.992 191 I CA -0.630 60.455 61.300 -0.357 0.000 1.149 191 I CB 1.677 39.318 38.000 -0.597 0.000 1.315 191 I HN 0.260 nan 8.210 nan 0.000 0.446 192 V N 5.080 124.948 119.914 -0.077 0.000 2.531 192 V HA 0.628 4.797 4.120 0.082 0.000 0.301 192 V C 0.327 176.441 176.094 0.033 0.000 1.034 192 V CA -0.824 61.441 62.300 -0.059 0.000 0.865 192 V CB 1.806 33.557 31.823 -0.119 0.000 0.995 192 V HN 0.871 nan 8.190 nan 0.000 0.424 193 A N 3.487 126.307 122.820 0.000 0.000 2.331 193 A HA 0.654 5.023 4.320 0.082 0.000 0.283 193 A C 0.024 177.692 177.584 0.141 0.000 1.142 193 A CA -0.272 51.813 52.037 0.081 0.000 0.812 193 A CB 0.465 19.502 19.000 0.062 0.000 1.074 193 A HN 0.889 nan 8.150 nan 0.000 0.497 194 E N 2.467 122.827 120.200 0.266 0.000 2.255 194 E HA 0.267 4.666 4.350 0.082 0.000 0.245 194 E C 0.405 177.151 176.600 0.243 0.000 0.909 194 E CA -0.320 56.276 56.400 0.326 0.000 0.747 194 E CB 0.545 30.599 29.700 0.590 0.000 1.215 194 E HN 0.757 nan 8.360 nan 0.000 0.424 195 T N 4.298 118.978 114.554 0.211 0.000 2.505 195 T HA -0.149 4.250 4.350 0.082 0.000 0.259 195 T C -0.978 173.764 174.700 0.070 0.000 1.158 195 T CA 1.759 63.932 62.100 0.122 0.000 1.190 195 T CB -0.953 67.934 68.868 0.031 0.000 0.864 195 T HN 0.529 nan 8.240 nan 0.000 0.413 196 P HA -0.083 nan 4.420 nan 0.000 0.220 196 P C 1.468 178.793 177.300 0.042 0.000 1.148 196 P CA 1.618 64.724 63.100 0.011 0.000 0.803 196 P CB -0.516 31.179 31.700 -0.009 0.000 0.782 197 T N -4.250 110.363 114.554 0.099 0.000 3.148 197 T HA 0.087 4.486 4.350 0.082 0.000 0.253 197 T C 0.832 175.586 174.700 0.089 0.000 1.134 197 T CA -0.112 62.054 62.100 0.110 0.000 1.051 197 T CB -0.723 68.257 68.868 0.188 0.000 0.959 197 T HN -0.073 nan 8.240 nan 0.000 0.525 198 K N 0.612 121.060 120.400 0.079 0.000 3.071 198 K HA -0.126 4.243 4.320 0.082 0.000 0.265 198 K C -0.542 176.096 176.600 0.063 0.000 1.060 198 K CA 0.834 57.166 56.287 0.074 0.000 0.767 198 K CB -1.878 30.652 32.500 0.050 0.000 1.241 198 K HN 0.614 nan 8.250 nan 0.000 0.486 199 K N 0.009 120.431 120.400 0.037 0.000 2.385 199 K HA 0.640 5.009 4.320 0.082 0.000 0.248 199 K C -0.075 176.461 176.600 -0.107 0.000 0.955 199 K CA -0.907 55.293 56.287 -0.144 0.000 0.816 199 K CB 1.766 34.075 32.500 -0.319 0.000 1.250 199 K HN -0.041 nan 8.250 nan 0.000 0.434 200 L N 1.817 122.883 121.223 -0.261 0.000 2.356 200 L HA 0.485 4.874 4.340 0.082 0.000 0.277 200 L C -1.299 175.457 176.870 -0.189 0.000 0.996 200 L CA -0.772 53.997 54.840 -0.120 0.000 0.822 200 L CB 1.040 43.029 42.059 -0.118 0.000 1.256 200 L HN 0.511 nan 8.230 nan 0.000 0.413 201 W N 1.763 123.051 121.300 -0.021 0.000 2.570 201 W HA 0.601 5.263 4.660 0.004 0.000 0.337 201 W C 0.259 176.685 176.519 -0.155 0.000 1.067 201 W CA -0.297 57.022 57.345 -0.044 0.000 1.229 201 W CB 2.082 31.582 29.460 0.066 0.000 1.355 201 W HN 0.451 nan 8.180 nan 0.000 0.555 202 S N 1.230 116.945 115.700 0.025 0.000 2.599 202 S HA 0.808 5.327 4.470 0.082 0.000 0.294 202 S C -1.576 172.894 174.600 -0.216 0.000 1.094 202 S CA -0.762 57.360 58.200 -0.131 0.000 0.931 202 S CB 1.679 64.768 63.200 -0.185 0.000 1.093 202 S HN 0.391 nan 8.310 nan 0.000 0.488 203 Y N -0.520 119.724 120.300 -0.094 0.000 2.588 203 Y HA 0.461 5.061 4.550 0.083 0.000 0.343 203 Y C -0.680 175.141 175.900 -0.132 0.000 1.065 203 Y CA -1.010 57.046 58.100 -0.073 0.000 1.038 203 Y CB 1.502 39.899 38.460 -0.105 0.000 1.297 203 Y HN 0.606 nan 8.280 nan 0.000 0.467 204 D N 2.239 122.703 120.400 0.107 0.000 2.225 204 D HA 0.334 5.023 4.640 0.082 0.000 0.248 204 D C -0.431 175.866 176.300 -0.005 0.000 1.096 204 D CA 0.036 54.060 54.000 0.041 0.000 0.863 204 D CB 1.535 42.383 40.800 0.080 0.000 1.156 204 D HN 0.389 nan 8.370 nan 0.000 0.450 205 I N 3.359 123.882 120.570 -0.079 0.000 2.301 205 I HA 0.023 4.242 4.170 0.082 0.000 0.292 205 I C 1.551 177.682 176.117 0.023 0.000 1.046 205 I CA -0.324 60.914 61.300 -0.103 0.000 1.282 205 I CB 0.866 38.726 38.000 -0.234 0.000 1.409 205 I HN 0.007 nan 8.210 nan 0.000 0.484 206 K N 4.423 124.856 120.400 0.055 0.000 2.356 206 K HA 0.335 4.704 4.320 0.082 0.000 0.195 206 K C 0.667 177.315 176.600 0.080 0.000 1.037 206 K CA 0.074 56.402 56.287 0.068 0.000 1.014 206 K CB 0.734 33.271 32.500 0.062 0.000 0.815 206 K HN 0.855 nan 8.250 nan 0.000 0.507 207 G N 0.813 109.680 108.800 0.113 0.000 2.320 207 G HA2 0.184 4.193 3.960 0.082 0.000 0.296 207 G HA3 0.184 4.193 3.960 0.082 0.000 0.296 207 G C -3.179 171.828 174.900 0.178 0.000 1.306 207 G CA -1.006 44.166 45.100 0.120 0.000 0.836 207 G HN -0.304 nan 8.290 nan 0.000 0.517 208 P HA 0.355 nan 4.420 nan 0.000 0.260 208 P C 0.663 177.956 177.300 -0.011 0.000 1.185 208 P CA 1.830 64.952 63.100 0.038 0.000 0.763 208 P CB 1.056 32.732 31.700 -0.040 0.000 0.776 209 A N 2.830 125.584 122.820 -0.110 0.000 2.847 209 A HA -0.268 4.101 4.320 0.082 0.000 0.263 209 A C -0.050 177.594 177.584 0.099 0.000 1.391 209 A CA 1.188 53.151 52.037 -0.123 0.000 0.866 209 A CB -2.467 16.424 19.000 -0.183 0.000 1.057 209 A HN 0.560 nan 8.150 nan 0.000 0.673 210 K N 0.263 120.799 120.400 0.227 0.000 2.559 210 K HA 0.685 5.054 4.320 0.082 0.000 0.249 210 K C -0.242 176.438 176.600 0.134 0.000 0.958 210 K CA 0.085 56.455 56.287 0.139 0.000 0.901 210 K CB 1.388 33.942 32.500 0.090 0.000 1.124 210 K HN 0.696 nan 8.250 nan 0.000 0.437 211 I N -1.349 119.262 120.570 0.069 0.000 2.569 211 I HA 0.593 4.812 4.170 0.082 0.000 0.296 211 I C -0.697 175.468 176.117 0.081 0.000 1.028 211 I CA -0.786 60.512 61.300 -0.003 0.000 1.082 211 I CB 2.155 40.003 38.000 -0.254 0.000 1.264 211 I HN 0.420 nan 8.210 nan 0.000 0.429 212 E N 2.627 122.915 120.200 0.146 0.000 2.433 212 E HA 0.410 4.809 4.350 0.082 0.000 0.273 212 E C -1.215 175.500 176.600 0.191 0.000 0.950 212 E CA -1.135 55.362 56.400 0.163 0.000 0.796 212 E CB 1.387 31.146 29.700 0.098 0.000 1.330 212 E HN 0.688 nan 8.360 nan 0.000 0.455 213 N N 1.893 120.674 118.700 0.135 0.000 2.648 213 N HA -0.181 4.608 4.740 0.082 0.000 0.265 213 N C -0.855 174.669 175.510 0.023 0.000 1.100 213 N CA 0.758 53.857 53.050 0.082 0.000 0.715 213 N CB -0.796 37.734 38.487 0.072 0.000 0.881 213 N HN 0.482 nan 8.380 nan 0.000 0.548 214 K N 1.326 121.704 120.400 -0.038 0.000 2.451 214 K HA 0.117 4.486 4.320 0.082 0.000 0.280 214 K C -0.174 176.419 176.600 -0.012 0.000 1.020 214 K CA 0.440 56.555 56.287 -0.287 0.000 1.008 214 K CB 0.530 32.877 32.500 -0.254 0.000 0.917 214 K HN 0.184 nan 8.250 nan 0.000 0.478 215 K N 2.476 122.906 120.400 0.051 0.000 2.527 215 K HA 0.237 4.606 4.320 0.082 0.000 0.260 215 K C -1.322 175.278 176.600 -0.001 0.000 0.937 215 K CA -0.997 55.345 56.287 0.092 0.000 0.826 215 K CB 2.282 34.810 32.500 0.048 0.000 1.359 215 K HN 0.196 nan 8.250 nan 0.000 0.434 216 V N 2.775 122.514 119.914 -0.292 0.000 2.397 216 V HA -0.006 4.163 4.120 0.082 0.000 0.262 216 V C 0.333 176.220 176.094 -0.344 0.000 1.047 216 V CA 0.161 62.036 62.300 -0.709 0.000 1.003 216 V CB -0.015 31.371 31.823 -0.727 0.000 1.037 216 V HN 0.832 nan 8.190 nan 0.000 0.480 217 W N 4.996 126.013 121.300 -0.472 0.000 2.525 217 W HA 0.393 5.096 4.660 0.072 0.000 0.288 217 W C 1.068 177.364 176.519 -0.372 0.000 1.200 217 W CA 0.885 58.035 57.345 -0.326 0.000 1.349 217 W CB 0.309 29.617 29.460 -0.253 0.000 1.102 217 W HN 0.596 nan 8.180 nan 0.000 0.558 218 G N -0.669 107.915 108.800 -0.360 0.000 2.660 218 G HA2 0.408 4.417 3.960 0.082 0.000 0.294 218 G HA3 0.408 4.417 3.960 0.082 0.000 0.294 218 G C -2.057 172.538 174.900 -0.508 0.000 1.369 218 G CA -0.726 44.069 45.100 -0.510 0.000 0.912 218 G HN 0.049 nan 8.290 nan 0.000 0.479 219 H N 1.122 120.221 119.070 0.048 0.000 2.505 219 H HA 0.313 4.909 4.556 0.067 0.000 0.338 219 H C -0.348 175.115 175.328 0.225 0.000 1.057 219 H CA -0.479 55.611 56.048 0.071 0.000 1.202 219 H CB 2.099 31.868 29.762 0.013 0.000 1.466 219 H HN 0.165 nan 8.280 nan 0.000 0.499 220 I N 5.361 126.090 120.570 0.265 0.000 2.352 220 I HA 0.161 4.380 4.170 0.082 0.000 0.290 220 I C -2.018 174.206 176.117 0.179 0.000 1.036 220 I CA -2.384 59.075 61.300 0.264 0.000 1.336 220 I CB 0.657 38.788 38.000 0.218 0.000 1.407 220 I HN 0.242 nan 8.210 nan 0.000 0.497 221 P HA 0.337 nan 4.420 nan 0.000 0.269 221 P C 0.123 177.519 177.300 0.160 0.000 1.215 221 P CA 0.352 63.507 63.100 0.092 0.000 0.780 221 P CB 0.612 32.320 31.700 0.013 0.000 0.898 222 G N 0.772 109.640 108.800 0.114 0.000 2.690 222 G HA2 -0.012 3.997 3.960 0.082 0.000 0.686 222 G HA3 -0.012 3.997 3.960 0.082 0.000 0.686 222 G C 0.195 175.090 174.900 -0.008 0.000 1.277 222 G CA -0.108 45.097 45.100 0.174 0.000 0.799 222 G HN 0.666 nan 8.290 nan 0.000 0.613 223 T N -2.087 112.475 114.554 0.012 0.000 3.145 223 T HA 0.352 4.751 4.350 0.082 0.000 0.281 223 T C 0.915 175.570 174.700 -0.075 0.000 1.003 223 T CA 0.766 62.827 62.100 -0.065 0.000 0.901 223 T CB -0.252 68.613 68.868 -0.005 0.000 1.112 223 T HN 1.383 nan 8.240 nan 0.000 0.535 224 H N 0.787 119.891 119.070 0.056 0.000 2.822 224 H HA 0.346 4.960 4.556 0.097 0.000 0.373 224 H C -0.428 174.963 175.328 0.104 0.000 1.223 224 H CA -0.258 55.833 56.048 0.072 0.000 1.436 224 H CB 0.529 30.335 29.762 0.072 0.000 1.439 224 H HN 0.049 nan 8.280 nan 0.000 0.618 225 E N 0.728 121.050 120.200 0.203 0.000 2.344 225 E HA 0.335 4.734 4.350 0.082 0.000 0.270 225 E C 0.888 177.708 176.600 0.368 0.000 1.021 225 E CA 0.849 57.357 56.400 0.179 0.000 0.887 225 E CB 1.053 30.867 29.700 0.190 0.000 0.997 225 E HN 0.918 nan 8.360 nan 0.000 0.429 226 G N 1.260 110.182 108.800 0.204 0.000 2.255 226 G HA2 0.335 4.344 3.960 0.082 0.000 0.216 226 G HA3 0.335 4.344 3.960 0.082 0.000 0.216 226 G C 0.052 175.049 174.900 0.160 0.000 1.307 226 G CA 0.030 45.307 45.100 0.295 0.000 1.162 226 G HN 1.006 nan 8.290 nan 0.000 0.494 227 G N -1.489 107.506 108.800 0.325 0.000 2.302 227 G HA2 0.586 4.595 3.960 0.082 0.000 0.264 227 G HA3 0.586 4.595 3.960 0.082 0.000 0.264 227 G C 0.179 175.238 174.900 0.264 0.000 1.335 227 G CA 1.051 46.299 45.100 0.246 0.000 0.982 227 G HN 2.443 nan 8.290 nan 0.000 0.473 228 A N 0.024 122.967 122.820 0.205 0.000 2.524 228 A HA 0.501 4.870 4.320 0.082 0.000 0.250 228 A C 0.741 178.424 177.584 0.166 0.000 1.078 228 A CA 1.590 53.742 52.037 0.192 0.000 0.761 228 A CB 0.307 19.401 19.000 0.156 0.000 1.012 228 A HN 0.806 nan 8.150 nan 0.000 0.500 229 D N 2.041 122.547 120.400 0.176 0.000 3.059 229 D HA 0.310 4.999 4.640 0.082 0.000 0.231 229 D C 1.041 177.421 176.300 0.133 0.000 1.331 229 D CA 0.952 55.044 54.000 0.153 0.000 1.288 229 D CB 0.028 40.935 40.800 0.178 0.000 0.922 229 D HN 0.640 nan 8.370 nan 0.000 0.197 230 G N 0.312 109.197 108.800 0.142 0.000 2.476 230 G HA2 0.579 4.588 3.960 0.082 0.000 0.286 230 G HA3 0.579 4.588 3.960 0.082 0.000 0.286 230 G C 0.001 174.962 174.900 0.102 0.000 1.177 230 G CA -0.248 44.927 45.100 0.125 0.000 0.870 230 G HN 0.469 nan 8.290 nan 0.000 0.528 231 M N -0.218 119.423 119.600 0.069 0.000 2.644 231 M HA 0.747 5.276 4.480 0.082 0.000 0.273 231 M C -2.212 174.092 176.300 0.007 0.000 1.253 231 M CA -0.997 54.309 55.300 0.010 0.000 0.852 231 M CB 2.947 35.495 32.600 -0.088 0.000 1.708 231 M HN 0.337 nan 8.290 nan 0.000 0.471 232 D N 0.539 120.918 120.400 -0.036 0.000 2.706 232 D HA 0.495 5.184 4.640 0.082 0.000 0.225 232 D C -1.993 174.316 176.300 0.015 0.000 1.241 232 D CA -0.178 53.846 54.000 0.039 0.000 0.784 232 D CB 2.218 43.153 40.800 0.225 0.000 1.521 232 D HN 0.514 nan 8.370 nan 0.000 0.461 233 F N 1.487 121.527 119.950 0.149 0.000 2.379 233 F HA 0.230 4.807 4.527 0.083 0.000 0.332 233 F C 1.173 177.018 175.800 0.074 0.000 1.096 233 F CA -0.459 57.615 58.000 0.123 0.000 1.105 233 F CB 0.882 39.922 39.000 0.066 0.000 1.189 233 F HN 0.154 nan 8.300 nan 0.000 0.515 234 D N 0.284 120.887 120.400 0.339 0.000 2.466 234 D HA 0.103 4.792 4.640 0.082 0.000 0.262 234 D C 0.804 177.154 176.300 0.084 0.000 1.177 234 D CA -0.493 53.561 54.000 0.091 0.000 1.035 234 D CB 0.110 41.199 40.800 0.482 0.000 1.105 234 D HN 0.724 nan 8.370 nan 0.000 0.551 235 E N -0.947 119.255 120.200 0.003 0.000 2.333 235 E HA -0.212 4.187 4.350 0.082 0.000 0.198 235 E C 0.007 176.651 176.600 0.073 0.000 1.007 235 E CA 1.002 57.416 56.400 0.024 0.000 0.845 235 E CB -0.263 29.433 29.700 -0.006 0.000 0.766 235 E HN 0.301 nan 8.360 nan 0.000 0.507 236 D N 0.612 121.089 120.400 0.127 0.000 2.342 236 D HA 0.063 4.752 4.640 0.082 0.000 0.221 236 D C -0.304 176.088 176.300 0.153 0.000 1.101 236 D CA -0.034 54.043 54.000 0.129 0.000 0.837 236 D CB 0.171 41.057 40.800 0.143 0.000 0.938 236 D HN 0.103 nan 8.370 nan 0.000 0.508 237 N N 0.433 119.226 118.700 0.155 0.000 2.776 237 N HA -0.196 4.593 4.740 0.082 0.000 0.250 237 N C -0.803 174.971 175.510 0.439 0.000 1.112 237 N CA 0.407 53.531 53.050 0.123 0.000 0.733 237 N CB -2.069 36.370 38.487 -0.081 0.000 1.097 237 N HN 0.403 nan 8.380 nan 0.000 0.558 238 N N 0.487 119.476 118.700 0.481 0.000 2.514 238 N HA 0.385 5.174 4.740 0.082 0.000 0.277 238 N C -0.137 175.695 175.510 0.537 0.000 1.126 238 N CA -0.478 52.874 53.050 0.503 0.000 0.978 238 N CB 1.045 39.815 38.487 0.472 0.000 1.106 238 N HN 0.118 nan 8.380 nan 0.000 0.461 239 L N 3.331 124.825 121.223 0.452 0.000 2.265 239 L HA 0.405 4.794 4.340 0.082 0.000 0.289 239 L C -1.461 175.517 176.870 0.180 0.000 1.033 239 L CA -0.480 54.430 54.840 0.117 0.000 0.814 239 L CB 0.506 42.538 42.059 -0.045 0.000 1.203 239 L HN 0.415 nan 8.230 nan 0.000 0.423 240 L N 6.167 127.419 121.223 0.050 0.000 2.276 240 L HA 0.555 4.944 4.340 0.082 0.000 0.286 240 L C -0.494 176.414 176.870 0.063 0.000 1.061 240 L CA -0.050 54.796 54.840 0.011 0.000 0.807 240 L CB 1.579 43.549 42.059 -0.148 0.000 1.177 240 L HN 0.303 nan 8.230 nan 0.000 0.429 241 V N 2.556 122.555 119.914 0.140 0.000 2.531 241 V HA 0.646 4.815 4.120 0.082 0.000 0.301 241 V C 0.146 176.339 176.094 0.166 0.000 1.034 241 V CA -1.061 61.339 62.300 0.167 0.000 0.865 241 V CB 1.711 33.700 31.823 0.276 0.000 0.995 241 V HN 0.824 nan 8.190 nan 0.000 0.424 242 A N 3.534 126.450 122.820 0.161 0.000 2.444 242 A HA 0.293 4.662 4.320 0.082 0.000 0.273 242 A C 0.386 178.096 177.584 0.210 0.000 1.136 242 A CA 0.024 52.167 52.037 0.178 0.000 0.799 242 A CB -0.425 18.691 19.000 0.192 0.000 1.081 242 A HN 0.938 nan 8.150 nan 0.000 0.509 243 N N 2.963 121.782 118.700 0.198 0.000 2.767 243 N HA 0.132 4.921 4.740 0.082 0.000 0.238 243 N C -0.566 175.097 175.510 0.255 0.000 1.083 243 N CA -0.546 52.650 53.050 0.245 0.000 0.964 243 N CB 0.158 38.770 38.487 0.209 0.000 1.252 243 N HN 0.762 nan 8.380 nan 0.000 0.512 244 W N 3.717 125.080 121.300 0.105 0.000 2.443 244 W HA 0.107 4.817 4.660 0.083 0.000 0.335 244 W C 1.308 177.881 176.519 0.090 0.000 1.382 244 W CA 1.742 59.129 57.345 0.069 0.000 1.305 244 W CB 0.228 29.725 29.460 0.062 0.000 1.283 244 W HN 0.728 nan 8.180 nan 0.000 0.567 245 G N 2.349 111.038 108.800 -0.184 0.000 2.213 245 G HA2 -0.370 3.639 3.960 0.082 0.000 0.236 245 G HA3 -0.370 3.639 3.960 0.082 0.000 0.236 245 G C 0.996 175.553 174.900 -0.573 0.000 0.991 245 G CA 0.515 45.467 45.100 -0.247 0.000 0.629 245 G HN 1.082 nan 8.290 nan 0.000 0.517 246 S N -0.734 114.607 115.700 -0.598 0.000 2.524 246 S HA 0.470 4.989 4.470 0.082 0.000 0.215 246 S C 1.521 176.027 174.600 -0.157 0.000 0.986 246 S CA 1.260 59.150 58.200 -0.517 0.000 0.911 246 S CB 0.123 63.112 63.200 -0.353 0.000 0.805 246 S HN 1.521 nan 8.310 nan 0.000 0.501 247 S N 0.183 115.740 115.700 -0.238 0.000 3.228 247 S HA -0.153 4.366 4.470 0.082 0.000 0.282 247 S C -0.323 173.950 174.600 -0.546 0.000 1.286 247 S CA 1.287 59.257 58.200 -0.383 0.000 1.066 247 S CB -1.854 61.097 63.200 -0.415 0.000 1.277 247 S HN 0.928 nan 8.310 nan 0.000 0.661 248 H N -1.107 117.816 119.070 -0.244 0.000 2.894 248 H HA 0.752 5.357 4.556 0.082 0.000 0.368 248 H C -0.247 175.019 175.328 -0.103 0.000 1.181 248 H CA -0.617 55.313 56.048 -0.196 0.000 1.146 248 H CB 0.880 30.553 29.762 -0.148 0.000 1.839 248 H HN 0.192 nan 8.280 nan 0.000 0.557 249 I N 2.233 122.833 120.570 0.049 0.000 2.362 249 I HA 0.182 4.401 4.170 0.082 0.000 0.289 249 I C -0.455 175.683 176.117 0.034 0.000 0.994 249 I CA -0.772 60.561 61.300 0.055 0.000 1.158 249 I CB 1.218 39.240 38.000 0.037 0.000 1.315 249 I HN 0.410 nan 8.210 nan 0.000 0.451 250 E N 6.013 126.242 120.200 0.047 0.000 2.301 250 E HA 0.369 4.768 4.350 0.082 0.000 0.275 250 E C -0.764 175.796 176.600 -0.065 0.000 1.030 250 E CA -0.516 55.848 56.400 -0.059 0.000 0.852 250 E CB 2.271 31.930 29.700 -0.068 0.000 1.060 250 E HN 0.182 nan 8.360 nan 0.000 0.401 251 V N 3.862 123.673 119.914 -0.171 0.000 2.376 251 V HA 0.316 4.485 4.120 0.082 0.000 0.287 251 V C -0.601 175.428 176.094 -0.109 0.000 1.015 251 V CA -0.653 61.624 62.300 -0.039 0.000 0.834 251 V CB 0.120 31.980 31.823 0.062 0.000 1.001 251 V HN 0.448 nan 8.190 nan 0.000 0.428 252 F N 2.284 122.326 119.950 0.153 0.000 2.422 252 F HA 0.728 5.304 4.527 0.080 0.000 0.333 252 F C 1.188 177.123 175.800 0.225 0.000 1.095 252 F CA -0.203 57.892 58.000 0.158 0.000 1.038 252 F CB 1.498 40.631 39.000 0.221 0.000 1.156 252 F HN 0.580 nan 8.300 nan 0.000 0.483 253 G N 2.063 111.053 108.800 0.317 0.000 2.616 253 G HA2 0.270 4.279 3.960 0.082 0.000 0.268 253 G HA3 0.270 4.279 3.960 0.082 0.000 0.268 253 G C -1.996 173.122 174.900 0.364 0.000 1.213 253 G CA -1.189 44.079 45.100 0.280 0.000 0.926 253 G HN 0.444 nan 8.290 nan 0.000 0.523 254 P HA -0.061 nan 4.420 nan 0.000 0.218 254 P C 0.837 178.378 177.300 0.401 0.000 1.146 254 P CA 1.132 64.450 63.100 0.364 0.000 0.813 254 P CB 0.281 32.121 31.700 0.234 0.000 0.778 255 D N -1.810 118.721 120.400 0.219 0.000 2.349 255 D HA 0.155 4.844 4.640 0.082 0.000 0.214 255 D C 1.465 177.564 176.300 -0.335 0.000 1.063 255 D CA 0.795 54.843 54.000 0.080 0.000 0.847 255 D CB 0.164 40.984 40.800 0.032 0.000 0.933 255 D HN 0.070 nan 8.370 nan 0.000 0.513 256 G N 0.797 109.239 108.800 -0.596 0.000 2.552 256 G HA2 -0.063 3.946 3.960 0.082 0.000 0.265 256 G HA3 -0.063 3.946 3.960 0.082 0.000 0.265 256 G C 0.763 175.301 174.900 -0.603 0.000 1.234 256 G CA 0.106 44.297 45.100 -1.515 0.000 0.944 256 G HN 0.898 nan 8.290 nan 0.000 0.568 257 G N -2.096 106.347 108.800 -0.595 0.000 2.742 257 G HA2 0.057 4.066 3.960 0.082 0.000 0.255 257 G HA3 0.057 4.066 3.960 0.082 0.000 0.255 257 G C 0.125 175.096 174.900 0.118 0.000 1.322 257 G CA 1.136 46.139 45.100 -0.162 0.000 0.967 257 G HN 1.564 nan 8.290 nan 0.000 0.556 258 Q N 1.667 121.524 119.800 0.094 0.000 2.226 258 Q HA 0.559 4.948 4.340 0.082 0.000 0.256 258 Q C -2.389 173.544 176.000 -0.112 0.000 0.962 258 Q CA -1.642 54.206 55.803 0.074 0.000 0.887 258 Q CB 1.344 30.079 28.738 -0.005 0.000 1.282 258 Q HN 0.316 nan 8.270 nan 0.000 0.449 259 P HA 0.031 nan 4.420 nan 0.000 0.268 259 P C 0.255 177.379 177.300 -0.293 0.000 1.205 259 P CA 0.052 62.712 63.100 -0.732 0.000 0.771 259 P CB 0.669 31.956 31.700 -0.689 0.000 0.858 260 K N 1.902 122.186 120.400 -0.192 0.000 2.374 260 K HA 0.289 4.658 4.320 0.082 0.000 0.196 260 K C 0.525 177.110 176.600 -0.025 0.000 1.023 260 K CA 0.420 56.670 56.287 -0.061 0.000 1.103 260 K CB 0.153 32.666 32.500 0.022 0.000 0.848 260 K HN 0.527 nan 8.250 nan 0.000 0.528 261 M N 0.018 119.587 119.600 -0.052 0.000 2.660 261 M HA 0.241 4.770 4.480 0.082 0.000 0.281 261 M C -1.905 174.379 176.300 -0.026 0.000 1.131 261 M CA -0.417 54.891 55.300 0.014 0.000 0.858 261 M CB 1.696 34.380 32.600 0.141 0.000 1.732 261 M HN -0.152 nan 8.290 nan 0.000 0.516 262 R N 2.940 123.443 120.500 0.005 0.000 2.807 262 R HA 0.774 5.163 4.340 0.082 0.000 0.276 262 R C -1.372 174.984 176.300 0.093 0.000 0.979 262 R CA -0.870 55.237 56.100 0.011 0.000 0.928 262 R CB 2.320 32.581 30.300 -0.065 0.000 1.191 262 R HN 0.624 nan 8.270 nan 0.000 0.471 263 I N 2.155 122.772 120.570 0.078 0.000 2.382 263 I HA 0.303 4.522 4.170 0.082 0.000 0.285 263 I C -0.116 175.917 176.117 -0.140 0.000 1.007 263 I CA -0.947 60.346 61.300 -0.012 0.000 1.142 263 I CB 1.550 39.486 38.000 -0.107 0.000 1.289 263 I HN 0.269 nan 8.210 nan 0.000 0.453 264 R N 5.340 125.703 120.500 -0.228 0.000 2.401 264 R HA 0.309 4.698 4.340 0.082 0.000 0.299 264 R C -1.182 174.674 176.300 -0.740 0.000 1.064 264 R CA 0.108 55.847 56.100 -0.602 0.000 1.000 264 R CB 0.167 30.199 30.300 -0.447 0.000 0.973 264 R HN 0.645 nan 8.270 nan 0.000 0.438 265 C N 7.093 125.749 119.300 -1.074 0.000 2.366 265 C HA 0.480 4.989 4.460 0.082 0.000 0.345 265 C C -1.480 172.531 174.990 -1.631 0.000 1.209 265 C CA -1.240 56.688 59.018 -1.817 0.000 2.050 265 C CB 1.973 28.524 27.740 -1.982 0.000 2.359 265 C HN 0.759 nan 8.230 nan 0.000 0.527 266 P HA 0.173 nan 4.420 nan 0.000 0.249 266 P C -0.833 176.003 177.300 -0.772 0.000 1.593 266 P CA 0.439 62.913 63.100 -1.043 0.000 0.896 266 P CB -0.425 30.765 31.700 -0.850 0.000 1.581 267 F N -3.601 115.987 119.950 -0.604 0.000 2.693 267 F HA 0.462 5.036 4.527 0.079 0.000 0.309 267 F C 1.010 176.565 175.800 -0.409 0.000 1.129 267 F CA -1.316 56.427 58.000 -0.429 0.000 0.948 267 F CB 0.719 39.489 39.000 -0.383 0.000 1.315 267 F HN -0.288 nan 8.300 nan 0.000 0.447 268 E N 0.273 120.405 120.200 -0.112 0.000 2.318 268 E HA 0.104 4.503 4.350 0.082 0.000 0.193 268 E C -0.067 176.343 176.600 -0.318 0.000 0.998 268 E CA 0.562 56.821 56.400 -0.235 0.000 0.859 268 E CB 0.259 29.817 29.700 -0.236 0.000 0.812 268 E HN 0.621 nan 8.360 nan 0.000 0.492 269 K N 2.275 122.494 120.400 -0.302 0.000 2.901 269 K HA 0.259 4.628 4.320 0.082 0.000 0.199 269 K C -2.570 173.833 176.600 -0.328 0.000 1.140 269 K CA -1.804 54.094 56.287 -0.649 0.000 1.030 269 K CB 1.445 33.289 32.500 -1.094 0.000 1.437 269 K HN 0.098 nan 8.250 nan 0.000 0.552 270 P HA -0.039 nan 4.420 nan 0.000 0.267 270 P C 0.135 177.505 177.300 0.116 0.000 1.205 270 P CA 0.335 63.527 63.100 0.154 0.000 0.765 270 P CB 2.024 33.864 31.700 0.233 0.000 0.828 271 S N 3.033 118.766 115.700 0.056 0.000 2.655 271 S HA 0.123 4.642 4.470 0.082 0.000 0.231 271 S C 0.557 175.247 174.600 0.149 0.000 1.044 271 S CA 0.346 58.588 58.200 0.070 0.000 0.910 271 S CB -0.095 62.909 63.200 -0.326 0.000 0.833 271 S HN 0.620 nan 8.310 nan 0.000 0.581 272 N N -0.986 117.814 118.700 0.166 0.000 2.525 272 N HA 0.605 5.394 4.740 0.082 0.000 0.270 272 N C -1.997 173.659 175.510 0.243 0.000 1.321 272 N CA -0.722 52.446 53.050 0.197 0.000 0.797 272 N CB 1.739 40.340 38.487 0.190 0.000 1.529 272 N HN 0.288 nan 8.380 nan 0.000 0.491 273 L N -1.177 120.199 121.223 0.254 0.000 2.479 273 L HA 0.743 5.132 4.340 0.082 0.000 0.255 273 L C -1.330 175.761 176.870 0.369 0.000 1.026 273 L CA -0.715 54.292 54.840 0.279 0.000 0.842 273 L CB 1.895 44.058 42.059 0.172 0.000 1.444 273 L HN 0.671 nan 8.230 nan 0.000 0.409 274 H N -0.563 118.652 119.070 0.242 0.000 3.123 274 H HA 0.639 5.244 4.556 0.081 0.000 0.346 274 H C -1.821 173.723 175.328 0.361 0.000 1.138 274 H CA -0.382 55.877 56.048 0.352 0.000 1.273 274 H CB 1.303 31.340 29.762 0.459 0.000 1.926 274 H HN 0.572 nan 8.280 nan 0.000 0.524 275 F N 2.646 122.673 119.950 0.127 0.000 2.389 275 F HA 0.254 4.829 4.527 0.081 0.000 0.337 275 F C 0.782 176.702 175.800 0.199 0.000 1.112 275 F CA -0.184 57.906 58.000 0.151 0.000 1.192 275 F CB 0.856 39.875 39.000 0.030 0.000 1.185 275 F HN 0.312 nan 8.300 nan 0.000 0.552 276 K N 4.671 125.233 120.400 0.269 0.000 2.297 276 K HA 0.309 4.678 4.320 0.082 0.000 0.286 276 K C -2.598 173.894 176.600 -0.181 0.000 1.053 276 K CA -1.743 54.308 56.287 -0.395 0.000 0.940 276 K CB 0.764 33.107 32.500 -0.262 0.000 1.019 276 K HN 0.184 nan 8.250 nan 0.000 0.475 277 P HA -0.095 nan 4.420 nan 0.000 0.264 277 P C -0.828 176.432 177.300 -0.066 0.000 1.179 277 P CA 0.546 63.593 63.100 -0.087 0.000 0.763 277 P CB 0.492 32.150 31.700 -0.071 0.000 0.806 278 Q N -1.997 117.786 119.800 -0.027 0.000 2.452 278 Q HA -0.183 4.206 4.340 0.082 0.000 0.248 278 Q C 0.357 176.357 176.000 0.001 0.000 0.874 278 Q CA 1.935 57.728 55.803 -0.017 0.000 1.208 278 Q CB -2.768 25.956 28.738 -0.022 0.000 1.569 278 Q HN 0.763 nan 8.270 nan 0.000 0.579 279 T N -4.473 110.099 114.554 0.029 0.000 2.838 279 T HA 0.630 5.029 4.350 0.082 0.000 0.292 279 T C 0.589 175.380 174.700 0.152 0.000 1.113 279 T CA -0.777 61.361 62.100 0.063 0.000 1.008 279 T CB 1.716 70.614 68.868 0.050 0.000 1.259 279 T HN 0.021 nan 8.240 nan 0.000 0.520 280 K N 0.264 120.750 120.400 0.144 0.000 2.374 280 K HA 0.190 4.559 4.320 0.082 0.000 0.196 280 K C 0.059 176.757 176.600 0.163 0.000 1.023 280 K CA -0.054 56.370 56.287 0.229 0.000 1.103 280 K CB 0.233 32.805 32.500 0.120 0.000 0.848 280 K HN 0.557 nan 8.250 nan 0.000 0.528 281 T N 2.196 116.794 114.554 0.073 0.000 2.814 281 T HA 0.248 4.647 4.350 0.082 0.000 0.297 281 T C 0.184 174.751 174.700 -0.221 0.000 0.956 281 T CA 0.109 62.135 62.100 -0.123 0.000 1.123 281 T CB 0.707 69.535 68.868 -0.066 0.000 0.902 281 T HN 0.048 nan 8.240 nan 0.000 0.528 282 I N 3.670 123.852 120.570 -0.647 0.000 2.389 282 I HA 0.366 4.585 4.170 0.082 0.000 0.288 282 I C -0.601 175.237 176.117 -0.464 0.000 0.999 282 I CA -0.805 60.069 61.300 -0.709 0.000 1.129 282 I CB 1.178 38.436 38.000 -1.238 0.000 1.288 282 I HN 0.482 nan 8.210 nan 0.000 0.444 283 F N 5.839 125.747 119.950 -0.070 0.000 2.404 283 F HA 0.433 5.008 4.527 0.081 0.000 0.345 283 F C 0.189 176.127 175.800 0.230 0.000 1.110 283 F CA -0.469 57.592 58.000 0.102 0.000 1.130 283 F CB 1.385 40.442 39.000 0.095 0.000 1.129 283 F HN 0.016 nan 8.300 nan 0.000 0.500 284 V N 2.167 122.346 119.914 0.441 0.000 2.540 284 V HA 0.480 4.649 4.120 0.082 0.000 0.302 284 V C -0.182 176.173 176.094 0.436 0.000 1.035 284 V CA -0.963 61.617 62.300 0.467 0.000 0.873 284 V CB 1.916 34.111 31.823 0.620 0.000 0.992 284 V HN 0.819 nan 8.190 nan 0.000 0.428 285 T N 1.449 116.193 114.554 0.318 0.000 2.902 285 T HA 0.860 5.259 4.350 0.082 0.000 0.283 285 T C -0.619 174.121 174.700 0.067 0.000 1.009 285 T CA -0.665 61.571 62.100 0.226 0.000 1.051 285 T CB 1.874 70.877 68.868 0.225 0.000 0.999 285 T HN 0.877 nan 8.240 nan 0.000 0.474 286 E N 0.067 120.244 120.200 -0.038 0.000 2.383 286 E HA 0.378 4.777 4.350 0.082 0.000 0.275 286 E C -0.826 175.781 176.600 0.011 0.000 0.918 286 E CA -1.072 55.179 56.400 -0.249 0.000 0.764 286 E CB 0.857 30.013 29.700 -0.906 0.000 1.252 286 E HN 0.770 nan 8.360 nan 0.000 0.449 287 H N 0.159 119.213 119.070 -0.027 0.000 2.549 287 H HA 0.161 4.765 4.556 0.080 0.000 0.279 287 H C 0.881 176.188 175.328 -0.033 0.000 1.018 287 H CA 0.122 56.201 56.048 0.052 0.000 1.175 287 H CB 0.770 30.718 29.762 0.310 0.000 1.485 287 H HN 0.739 nan 8.280 nan 0.000 0.543 288 E N 1.615 121.807 120.200 -0.014 0.000 2.033 288 E HA -0.108 4.291 4.350 0.082 0.000 0.189 288 E C 0.887 177.505 176.600 0.029 0.000 0.979 288 E CA 1.098 57.483 56.400 -0.024 0.000 0.802 288 E CB 0.264 29.941 29.700 -0.038 0.000 0.763 288 E HN 0.492 nan 8.360 nan 0.000 0.449 289 N N 0.137 118.862 118.700 0.041 0.000 2.282 289 N HA 0.094 4.883 4.740 0.082 0.000 0.185 289 N C -0.757 174.787 175.510 0.056 0.000 1.099 289 N CA 0.055 53.145 53.050 0.066 0.000 0.878 289 N CB 0.648 39.209 38.487 0.123 0.000 0.993 289 N HN 0.048 nan 8.380 nan 0.000 0.481 290 N N 0.550 119.296 118.700 0.076 0.000 2.699 290 N HA -0.164 4.625 4.740 0.082 0.000 0.257 290 N C -1.203 174.341 175.510 0.057 0.000 1.077 290 N CA 0.866 53.971 53.050 0.093 0.000 0.702 290 N CB -1.002 37.516 38.487 0.052 0.000 0.886 290 N HN 0.399 nan 8.380 nan 0.000 0.549 291 A N -0.856 121.997 122.820 0.056 0.000 2.524 291 A HA 0.868 5.237 4.320 0.082 0.000 0.286 291 A C -0.469 177.139 177.584 0.040 0.000 1.203 291 A CA -0.501 51.528 52.037 -0.014 0.000 0.736 291 A CB 1.922 20.842 19.000 -0.134 0.000 1.322 291 A HN 0.060 nan 8.150 nan 0.000 0.424 292 V N -0.523 119.364 119.914 -0.045 0.000 2.656 292 V HA 0.629 4.798 4.120 0.082 0.000 0.307 292 V C -1.096 175.005 176.094 0.011 0.000 1.051 292 V CA -0.292 62.097 62.300 0.147 0.000 0.893 292 V CB 1.266 33.240 31.823 0.251 0.000 0.999 292 V HN 0.920 nan 8.190 nan 0.000 0.426 293 W N 2.437 123.861 121.300 0.207 0.000 3.205 293 W HA 0.828 5.537 4.660 0.082 0.000 0.336 293 W C -0.382 176.170 176.519 0.054 0.000 1.171 293 W CA -0.917 56.558 57.345 0.217 0.000 1.035 293 W CB 1.403 31.149 29.460 0.476 0.000 1.500 293 W HN 0.546 nan 8.180 nan 0.000 0.602 294 K N 0.549 121.070 120.400 0.203 0.000 2.546 294 K HA 0.779 5.148 4.320 0.082 0.000 0.264 294 K C -1.536 174.949 176.600 -0.192 0.000 0.937 294 K CA -0.769 55.336 56.287 -0.304 0.000 0.833 294 K CB 2.436 34.400 32.500 -0.893 0.000 1.378 294 K HN 0.498 nan 8.250 nan 0.000 0.432 295 F N -1.252 118.404 119.950 -0.491 0.000 2.686 295 F HA 0.538 5.114 4.527 0.081 0.000 0.311 295 F C -1.296 174.339 175.800 -0.274 0.000 1.128 295 F CA -1.061 56.641 58.000 -0.496 0.000 0.946 295 F CB 1.610 40.000 39.000 -1.016 0.000 1.336 295 F HN 0.323 nan 8.300 nan 0.000 0.457 296 E N 2.591 122.759 120.200 -0.052 0.000 2.167 296 E HA 0.052 4.451 4.350 0.082 0.000 0.284 296 E C -1.042 175.667 176.600 0.181 0.000 1.016 296 E CA -0.246 56.134 56.400 -0.032 0.000 0.817 296 E CB 1.489 31.201 29.700 0.022 0.000 1.080 296 E HN 0.819 nan 8.360 nan 0.000 0.397 297 W N 3.115 124.343 121.300 -0.120 0.000 2.116 297 W HA 0.043 4.754 4.660 0.085 0.000 0.374 297 W C 0.779 177.364 176.519 0.109 0.000 1.445 297 W CA -0.453 56.935 57.345 0.071 0.000 1.582 297 W CB 0.855 30.361 29.460 0.078 0.000 1.263 297 W HN 0.499 nan 8.180 nan 0.000 0.683 298 Q N 0.544 119.768 119.800 -0.961 0.000 2.297 298 Q HA -0.098 4.291 4.340 0.082 0.000 0.204 298 Q C 0.261 175.999 176.000 -0.437 0.000 0.962 298 Q CA 1.136 56.484 55.803 -0.758 0.000 0.879 298 Q CB 0.152 28.271 28.738 -1.032 0.000 0.947 298 Q HN 0.331 nan 8.270 nan 0.000 0.462 299 R N -1.214 119.080 120.500 -0.344 0.000 2.747 299 R HA 0.343 4.732 4.340 0.082 0.000 0.272 299 R C -1.207 175.190 176.300 0.161 0.000 1.032 299 R CA -0.990 55.080 56.100 -0.049 0.000 0.896 299 R CB 0.458 30.727 30.300 -0.051 0.000 1.253 299 R HN -0.232 nan 8.270 nan 0.000 0.461 300 N N -0.521 118.219 118.700 0.065 0.000 2.371 300 N HA 0.226 5.015 4.740 0.082 0.000 0.243 300 N C -0.062 175.271 175.510 -0.295 0.000 1.287 300 N CA 0.753 53.801 53.050 -0.004 0.000 0.911 300 N CB 0.579 39.046 38.487 -0.033 0.000 1.142 300 N HN 0.684 nan 8.380 nan 0.000 0.451 301 G N -0.272 108.068 108.800 -0.767 0.000 2.537 301 G HA2 0.276 4.285 3.960 0.082 0.000 0.273 301 G HA3 0.276 4.285 3.960 0.082 0.000 0.273 301 G C -0.167 174.435 174.900 -0.496 0.000 1.189 301 G CA -0.287 43.919 45.100 -1.490 0.000 0.881 301 G HN 0.450 nan 8.290 nan 0.000 0.535 302 K N 0.598 120.820 120.400 -0.295 0.000 2.368 302 K HA 0.145 4.514 4.320 0.082 0.000 0.282 302 K C 0.576 177.202 176.600 0.043 0.000 1.035 302 K CA -0.022 56.254 56.287 -0.018 0.000 0.973 302 K CB 0.384 32.954 32.500 0.117 0.000 0.957 302 K HN 0.344 nan 8.250 nan 0.000 0.474 303 K N 3.647 124.108 120.400 0.101 0.000 2.484 303 K HA -0.049 4.320 4.320 0.082 0.000 0.280 303 K C 0.203 176.972 176.600 0.282 0.000 1.013 303 K CA 0.144 56.511 56.287 0.133 0.000 1.029 303 K CB 0.428 32.965 32.500 0.061 0.000 0.902 303 K HN 0.560 nan 8.250 nan 0.000 0.481 304 Q N 1.521 121.474 119.800 0.254 0.000 2.317 304 Q HA -0.045 4.344 4.340 0.082 0.000 0.229 304 Q C 0.879 177.120 176.000 0.403 0.000 0.984 304 Q CA 0.087 56.109 55.803 0.366 0.000 0.911 304 Q CB 0.278 29.235 28.738 0.365 0.000 1.217 304 Q HN 0.610 nan 8.270 nan 0.000 0.501 305 Y N 1.409 121.914 120.300 0.342 0.000 2.207 305 Y HA -0.266 4.334 4.550 0.082 0.000 0.287 305 Y C 2.250 178.176 175.900 0.044 0.000 1.156 305 Y CA 2.045 60.273 58.100 0.214 0.000 1.182 305 Y CB -0.379 38.168 38.460 0.145 0.000 0.979 305 Y HN 0.749 nan 8.280 nan 0.000 0.521 306 C N -0.112 119.185 119.300 -0.005 0.000 2.449 306 C HA -0.015 4.494 4.460 0.082 0.000 0.283 306 C C 1.896 176.835 174.990 -0.086 0.000 1.453 306 C CA 0.828 59.773 59.018 -0.122 0.000 1.779 306 C CB -1.365 26.424 27.740 0.081 0.000 1.779 306 C HN 0.621 nan 8.230 nan 0.000 0.546 307 E N 1.443 121.625 120.200 -0.031 0.000 2.474 307 E HA 0.043 4.441 4.350 0.082 0.000 0.194 307 E C 1.024 177.559 176.600 -0.109 0.000 1.041 307 E CA 0.609 56.988 56.400 -0.034 0.000 0.874 307 E CB 0.256 29.967 29.700 0.018 0.000 0.914 307 E HN 0.868 nan 8.360 nan 0.000 0.498 308 T N -1.094 113.343 114.554 -0.196 0.000 2.847 308 T HA 0.495 4.894 4.350 0.082 0.000 0.279 308 T C 0.067 174.634 174.700 -0.222 0.000 0.984 308 T CA -0.712 61.238 62.100 -0.250 0.000 0.988 308 T CB 1.151 69.798 68.868 -0.367 0.000 1.040 308 T HN -0.082 nan 8.240 nan 0.000 0.528 309 L N 1.658 122.777 121.223 -0.173 0.000 2.322 309 L HA 0.468 4.857 4.340 0.082 0.000 0.281 309 L C 1.629 178.403 176.870 -0.159 0.000 1.014 309 L CA -0.988 53.778 54.840 -0.124 0.000 0.815 309 L CB 1.865 43.901 42.059 -0.039 0.000 1.247 309 L HN 0.866 nan 8.230 nan 0.000 0.421 310 K N 2.619 122.889 120.400 -0.216 0.000 2.097 310 K HA -0.078 4.291 4.320 0.082 0.000 0.206 310 K C 0.716 176.995 176.600 -0.536 0.000 1.049 310 K CA 1.788 57.829 56.287 -0.411 0.000 0.933 310 K CB 0.104 32.266 32.500 -0.564 0.000 0.717 310 K HN 0.465 nan 8.250 nan 0.000 0.442 311 F N 0.876 120.802 119.950 -0.040 0.000 2.750 311 F HA 0.318 4.894 4.527 0.082 0.000 0.297 311 F C 0.918 176.702 175.800 -0.026 0.000 1.138 311 F CA -0.537 57.446 58.000 -0.029 0.000 1.346 311 F CB 0.411 39.397 39.000 -0.022 0.000 0.965 311 F HN -0.030 nan 8.300 nan 0.000 0.514 312 G N 0.151 108.987 108.800 0.061 0.000 2.606 312 G HA2 0.352 4.361 3.960 0.082 0.000 0.252 312 G HA3 0.352 4.361 3.960 0.082 0.000 0.252 312 G C 0.942 175.864 174.900 0.037 0.000 1.206 312 G CA -0.291 44.839 45.100 0.050 0.000 0.861 312 G HN 0.263 nan 8.290 nan 0.000 0.561 313 I N -0.720 119.881 120.570 0.052 0.000 2.900 313 I HA 0.207 4.426 4.170 0.082 0.000 0.251 313 I C 0.586 176.612 176.117 -0.152 0.000 1.102 313 I CA -0.011 61.260 61.300 -0.048 0.000 1.457 313 I CB -0.054 37.922 38.000 -0.041 0.000 1.285 313 I HN 0.236 nan 8.210 nan 0.000 0.459 314 F N 0.000 119.941 119.950 -0.015 0.000 2.286 314 F HA 0.000 4.576 4.527 0.081 0.000 0.279 314 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 314 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574