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 3hlh_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPAVEVNG 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 0.000 176.094 176.117 -0.039 0.000 1.063 3 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 3 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 4 P HA 0.256 nan 4.420 nan 0.000 0.268 4 P C -0.820 176.486 177.300 0.009 0.000 1.205 4 P CA -0.106 62.994 63.100 0.000 0.000 0.771 4 P CB 1.519 33.229 31.700 0.016 0.000 0.858 5 V N 4.535 124.458 119.914 0.014 0.000 2.448 5 V HA 0.401 4.522 4.120 0.000 0.000 0.295 5 V C 0.614 176.733 176.094 0.041 0.000 1.025 5 V CA -0.692 61.628 62.300 0.034 0.000 0.859 5 V CB 1.372 33.216 31.823 0.035 0.000 0.988 5 V HN 0.519 nan 8.190 nan 0.000 0.431 6 I N 0.973 121.579 120.570 0.060 0.000 2.863 6 I HA 0.785 4.955 4.170 0.000 0.000 0.311 6 I C -0.328 175.800 176.117 0.018 0.000 1.026 6 I CA -0.620 60.713 61.300 0.055 0.000 1.077 6 I CB 2.245 40.311 38.000 0.109 0.000 1.262 6 I HN 0.665 nan 8.210 nan 0.000 0.461 7 E N 4.287 124.494 120.200 0.011 0.000 2.761 7 E HA 0.422 4.772 4.350 0.000 0.000 0.266 7 E C -2.543 174.080 176.600 0.038 0.000 1.097 7 E CA -1.703 54.685 56.400 -0.019 0.000 0.773 7 E CB 1.036 30.697 29.700 -0.066 0.000 1.453 7 E HN 0.615 nan 8.360 nan 0.000 0.388 8 P HA 0.102 nan 4.420 nan 0.000 0.275 8 P C -0.457 176.921 177.300 0.130 0.000 1.266 8 P CA -0.696 62.452 63.100 0.080 0.000 0.793 8 P CB 0.893 32.643 31.700 0.084 0.000 1.074 9 L N 0.816 122.099 121.223 0.101 0.000 2.361 9 L HA 0.294 4.634 4.340 0.000 0.000 0.278 9 L C -0.692 176.268 176.870 0.150 0.000 1.113 9 L CA 0.073 55.001 54.840 0.145 0.000 0.849 9 L CB -0.922 41.196 42.059 0.099 0.000 1.155 9 L HN 0.092 nan 8.230 nan 0.000 0.452 10 F N 2.926 122.931 119.950 0.092 0.000 2.422 10 F HA 0.546 5.073 4.527 0.000 0.000 0.333 10 F C 0.644 176.648 175.800 0.339 0.000 1.095 10 F CA -0.351 57.777 58.000 0.214 0.000 1.038 10 F CB 1.837 40.893 39.000 0.094 0.000 1.156 10 F HN 0.363 nan 8.300 nan 0.000 0.483 11 T N 2.753 117.598 114.554 0.485 0.000 2.824 11 T HA 0.274 4.625 4.350 0.000 0.000 0.282 11 T C -0.615 174.232 174.700 0.245 0.000 0.993 11 T CA -0.914 61.367 62.100 0.303 0.000 0.967 11 T CB 1.456 70.395 68.868 0.119 0.000 0.960 11 T HN 0.314 nan 8.240 nan 0.000 0.441 12 K N 2.384 122.752 120.400 -0.052 0.000 2.368 12 K HA 0.304 4.624 4.320 0.000 0.000 0.282 12 K C 0.418 176.895 176.600 -0.204 0.000 1.035 12 K CA 0.075 56.069 56.287 -0.488 0.000 0.973 12 K CB 0.220 32.324 32.500 -0.661 0.000 0.957 12 K HN 0.322 nan 8.250 nan 0.000 0.474 13 V N 2.016 121.830 119.914 -0.167 0.000 2.806 13 V HA 0.160 4.280 4.120 0.000 0.000 0.239 13 V C 0.652 176.741 176.094 -0.009 0.000 1.113 13 V CA 0.996 63.300 62.300 0.006 0.000 1.137 13 V CB 0.598 32.529 31.823 0.180 0.000 0.865 13 V HN 0.919 nan 8.190 nan 0.000 0.482 14 T N -0.275 114.246 114.554 -0.055 0.000 2.802 14 T HA 0.488 4.838 4.350 0.000 0.000 0.311 14 T C -1.871 172.779 174.700 -0.084 0.000 1.405 14 T CA -0.566 61.510 62.100 -0.039 0.000 1.016 14 T CB 2.081 70.969 68.868 0.034 0.000 1.352 14 T HN 0.593 nan 8.240 nan 0.000 0.498 15 E N 0.751 120.915 120.200 -0.061 0.000 2.431 15 E HA 0.576 4.926 4.350 0.000 0.000 0.268 15 E C -1.342 175.245 176.600 -0.021 0.000 0.953 15 E CA -0.977 55.389 56.400 -0.056 0.000 0.810 15 E CB 1.020 30.675 29.700 -0.074 0.000 1.369 15 E HN 0.550 nan 8.360 nan 0.000 0.440 16 D N 0.060 120.454 120.400 -0.011 0.000 2.705 16 D HA -0.142 4.498 4.640 0.000 0.000 0.240 16 D C -0.946 175.355 176.300 0.002 0.000 1.137 16 D CA 0.736 54.734 54.000 -0.003 0.000 0.677 16 D CB -1.293 39.502 40.800 -0.007 0.000 1.049 16 D HN 0.338 nan 8.370 nan 0.000 0.427 17 I N 0.326 120.903 120.570 0.013 0.000 2.502 17 I HA 0.228 4.398 4.170 0.000 0.000 0.276 17 I C -2.276 173.853 176.117 0.021 0.000 1.057 17 I CA -1.783 59.527 61.300 0.017 0.000 1.163 17 I CB 1.456 39.474 38.000 0.031 0.000 1.288 17 I HN -0.297 nan 8.210 nan 0.000 0.479 18 P HA 0.096 nan 4.420 nan 0.000 0.257 18 P C 0.993 178.269 177.300 -0.041 0.000 1.189 18 P CA 0.649 63.738 63.100 -0.017 0.000 0.780 18 P CB 0.349 32.037 31.700 -0.020 0.000 0.772 19 G N 3.332 112.069 108.800 -0.104 0.000 2.176 19 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 19 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 19 G C 0.471 175.418 174.900 0.079 0.000 1.024 19 G CA -0.190 44.746 45.100 -0.273 0.000 0.755 19 G HN 0.825 nan 8.290 nan 0.000 0.507 20 A N -0.701 122.227 122.820 0.179 0.000 2.602 20 A HA 0.380 4.700 4.320 0.000 0.000 0.257 20 A C 0.794 178.549 177.584 0.286 0.000 0.973 20 A CA 1.822 53.981 52.037 0.204 0.000 0.862 20 A CB 0.147 19.256 19.000 0.182 0.000 0.855 20 A HN 0.669 nan 8.150 nan 0.000 0.492 21 E N 0.556 120.859 120.200 0.172 0.000 2.425 21 E HA 0.491 4.842 4.350 0.000 0.000 0.272 21 E C 0.446 177.083 176.600 0.062 0.000 1.061 21 E CA 0.120 56.612 56.400 0.153 0.000 0.877 21 E CB 1.264 31.076 29.700 0.187 0.000 1.590 21 E HN 1.761 nan 8.360 nan 0.000 0.462 22 G N 2.631 111.463 108.800 0.054 0.000 2.395 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.300 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.300 22 G C -2.251 172.596 174.900 -0.090 0.000 0.998 22 G CA 0.370 45.466 45.100 -0.006 0.000 1.046 22 G HN 0.145 nan 8.290 nan 0.000 0.513 23 P HA 0.472 nan 4.420 nan 0.000 0.271 23 P C -0.090 177.014 177.300 -0.326 0.000 1.216 23 P CA 0.049 63.062 63.100 -0.144 0.000 0.771 23 P CB 2.173 34.024 31.700 0.252 0.000 0.864 24 V N 4.409 124.017 119.914 -0.511 0.000 3.167 24 V HA 0.512 4.632 4.120 0.000 0.000 0.293 24 V C -1.793 174.171 176.094 -0.217 0.000 1.379 24 V CA -0.721 61.258 62.300 -0.535 0.000 1.019 24 V CB 1.950 33.566 31.823 -0.344 0.000 1.115 24 V HN 0.238 nan 8.190 nan 0.000 0.442 25 F N 3.907 123.998 119.950 0.235 0.000 2.469 25 F HA 0.656 5.183 4.527 0.000 0.000 0.332 25 F C 0.251 176.220 175.800 0.281 0.000 1.103 25 F CA -0.435 57.764 58.000 0.331 0.000 0.979 25 F CB 1.687 40.883 39.000 0.328 0.000 1.137 25 F HN 0.776 nan 8.300 nan 0.000 0.463 26 D N 1.315 122.004 120.400 0.482 0.000 2.466 26 D HA 0.230 4.870 4.640 0.000 0.000 0.262 26 D C 0.616 177.077 176.300 0.268 0.000 1.177 26 D CA -0.586 53.607 54.000 0.322 0.000 1.035 26 D CB 0.638 41.608 40.800 0.283 0.000 1.105 26 D HN 0.439 nan 8.370 nan 0.000 0.551 27 K N -0.798 119.708 120.400 0.176 0.000 2.160 27 K HA -0.106 4.214 4.320 0.000 0.000 0.206 27 K C 1.070 177.741 176.600 0.118 0.000 1.047 27 K CA 1.183 57.540 56.287 0.117 0.000 0.930 27 K CB -0.230 32.312 32.500 0.069 0.000 0.720 27 K HN 0.350 nan 8.250 nan 0.000 0.450 28 N N -0.518 118.271 118.700 0.148 0.000 2.398 28 N HA 0.005 4.745 4.740 0.000 0.000 0.188 28 N C 0.990 176.585 175.510 0.142 0.000 1.122 28 N CA 1.012 54.138 53.050 0.128 0.000 0.866 28 N CB 1.239 39.801 38.487 0.125 0.000 0.970 28 N HN 0.407 nan 8.380 nan 0.000 0.462 29 G N 0.680 109.601 108.800 0.202 0.000 2.176 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 29 G C -0.361 174.750 174.900 0.352 0.000 0.986 29 G CA -0.256 44.978 45.100 0.225 0.000 0.643 29 G HN 0.237 nan 8.290 nan 0.000 0.522 30 D N -0.177 120.398 120.400 0.290 0.000 2.372 30 D HA 0.486 5.126 4.640 0.000 0.000 0.243 30 D C -0.159 176.208 176.300 0.111 0.000 1.121 30 D CA 0.147 54.224 54.000 0.127 0.000 0.898 30 D CB 0.869 41.659 40.800 -0.016 0.000 1.202 30 D HN 0.068 nan 8.370 nan 0.000 0.428 31 F N 2.605 122.316 119.950 -0.398 0.000 2.436 31 F HA 0.367 4.894 4.527 0.000 0.000 0.340 31 F C -1.208 174.179 175.800 -0.688 0.000 1.113 31 F CA -0.676 56.926 58.000 -0.663 0.000 1.022 31 F CB 0.531 39.067 39.000 -0.774 0.000 1.128 31 F HN 0.157 nan 8.300 nan 0.000 0.466 32 Y N 5.965 125.670 120.300 -0.992 0.000 2.576 32 Y HA 0.717 5.266 4.550 -0.000 0.000 0.346 32 Y C -0.216 175.122 175.900 -0.936 0.000 1.018 32 Y CA -1.329 56.329 58.100 -0.736 0.000 1.050 32 Y CB 1.760 39.992 38.460 -0.380 0.000 1.280 32 Y HN 0.579 nan 8.280 nan 0.000 0.474 33 I N -0.696 119.635 120.570 -0.397 0.000 3.102 33 I HA 0.906 5.076 4.170 0.000 0.000 0.310 33 I C -1.349 174.690 176.117 -0.129 0.000 1.246 33 I CA -1.542 59.582 61.300 -0.293 0.000 0.979 33 I CB 2.316 40.169 38.000 -0.245 0.000 1.267 33 I HN 0.390 nan 8.210 nan 0.000 0.451 34 V N 0.051 119.920 119.914 -0.074 0.000 2.864 34 V HA 0.959 5.079 4.120 0.000 0.000 0.314 34 V C -0.044 176.043 176.094 -0.012 0.000 1.073 34 V CA -0.458 61.815 62.300 -0.045 0.000 0.956 34 V CB 1.494 33.290 31.823 -0.044 0.000 1.023 34 V HN 1.124 nan 8.190 nan 0.000 0.435 35 A N 3.748 126.557 122.820 -0.019 0.000 2.938 35 A HA 0.697 5.017 4.320 0.000 0.000 0.344 35 A C -1.375 176.198 177.584 -0.019 0.000 1.142 35 A CA -1.356 50.675 52.037 -0.009 0.000 0.841 35 A CB 0.472 19.463 19.000 -0.015 0.000 1.083 35 A HN 0.754 nan 8.150 nan 0.000 0.479 36 P HA -0.149 nan 4.420 nan 0.000 0.220 36 P C 1.136 178.422 177.300 -0.023 0.000 1.148 36 P CA 1.641 64.732 63.100 -0.015 0.000 0.803 36 P CB 0.300 32.005 31.700 0.007 0.000 0.782 37 A N -0.213 122.585 122.820 -0.037 0.000 2.251 37 A HA 0.164 4.484 4.320 0.000 0.000 0.209 37 A C 1.001 178.569 177.584 -0.027 0.000 1.187 37 A CA -0.028 51.984 52.037 -0.040 0.000 0.823 37 A CB -0.739 18.218 19.000 -0.071 0.000 0.846 37 A HN 0.022 nan 8.150 nan 0.000 0.486 38 V N 1.438 121.337 119.914 -0.024 0.000 2.585 38 V HA 0.109 4.229 4.120 0.000 0.000 0.296 38 V C 0.227 176.311 176.094 -0.016 0.000 1.035 38 V CA 0.397 62.685 62.300 -0.020 0.000 1.084 38 V CB 0.473 32.282 31.823 -0.023 0.000 0.953 38 V HN 0.571 nan 8.190 nan 0.000 0.483 39 E N 2.980 123.172 120.200 -0.013 0.000 2.336 39 E HA 0.736 5.087 4.350 0.000 0.000 0.267 39 E C -1.587 175.008 176.600 -0.010 0.000 0.906 39 E CA -0.804 55.590 56.400 -0.009 0.000 0.781 39 E CB 2.746 32.444 29.700 -0.005 0.000 1.261 39 E HN 0.390 nan 8.360 nan 0.000 0.436 40 V N 2.356 122.264 119.914 -0.010 0.000 2.488 40 V HA 0.206 4.326 4.120 0.000 0.000 0.293 40 V C -0.273 175.815 176.094 -0.011 0.000 1.027 40 V CA -0.647 61.646 62.300 -0.011 0.000 0.862 40 V CB 0.938 32.752 31.823 -0.015 0.000 1.008 40 V HN 0.890 nan 8.190 nan 0.000 0.428 41 N N 3.633 122.327 118.700 -0.009 0.000 2.747 41 N HA -0.225 4.515 4.740 0.000 0.000 0.249 41 N C 1.098 176.604 175.510 -0.006 0.000 1.107 41 N CA 0.634 53.679 53.050 -0.008 0.000 0.707 41 N CB -0.678 37.801 38.487 -0.012 0.000 1.054 41 N HN 1.431 nan 8.380 nan 0.000 0.555 42 G N -1.259 107.539 108.800 -0.003 0.000 2.159 42 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 42 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 42 G C -0.001 174.901 174.900 0.004 0.000 0.977 42 G CA 0.960 46.060 45.100 0.002 0.000 0.652 42 G HN 0.318 nan 8.290 nan 0.000 0.531 43 K N 0.590 120.990 120.400 -0.000 0.000 2.156 43 K HA 0.647 4.967 4.320 0.000 0.000 0.254 43 K C -2.449 174.154 176.600 0.005 0.000 0.950 43 K CA -2.416 53.873 56.287 0.004 0.000 0.849 43 K CB 1.288 33.782 32.500 -0.010 0.000 1.100 43 K HN -0.052 nan 8.250 nan 0.000 0.434 44 P HA 0.048 nan 4.420 nan 0.000 0.265 44 P C -0.921 176.378 177.300 -0.002 0.000 1.193 44 P CA 0.209 63.316 63.100 0.011 0.000 0.765 44 P CB 0.664 32.381 31.700 0.029 0.000 0.823 45 A N 3.212 126.023 122.820 -0.014 0.000 2.958 45 A HA 0.487 4.807 4.320 0.000 0.000 0.214 45 A C 0.694 178.256 177.584 -0.037 0.000 0.902 45 A CA -0.152 51.870 52.037 -0.026 0.000 1.136 45 A CB -0.400 18.587 19.000 -0.022 0.000 1.250 45 A HN 0.577 nan 8.150 nan 0.000 0.497 46 G N 0.250 109.024 108.800 -0.043 0.000 2.562 46 G HA2 0.409 4.369 3.960 0.000 0.000 0.233 46 G HA3 0.409 4.369 3.960 0.000 0.000 0.233 46 G C -0.148 174.709 174.900 -0.071 0.000 1.266 46 G CA 0.179 45.248 45.100 -0.052 0.000 0.852 46 G HN 0.588 nan 8.290 nan 0.000 0.581 47 E N -0.165 119.997 120.200 -0.062 0.000 2.312 47 E HA 0.496 4.846 4.350 0.000 0.000 0.267 47 E C -0.795 175.764 176.600 -0.069 0.000 0.894 47 E CA -0.768 55.591 56.400 -0.068 0.000 0.773 47 E CB 2.569 32.241 29.700 -0.046 0.000 1.241 47 E HN 0.333 nan 8.360 nan 0.000 0.432 48 I N 2.684 123.210 120.570 -0.073 0.000 2.378 48 I HA 0.353 4.523 4.170 0.000 0.000 0.291 48 I C -0.765 175.341 176.117 -0.018 0.000 0.992 48 I CA -0.566 60.697 61.300 -0.061 0.000 1.154 48 I CB 0.776 38.721 38.000 -0.091 0.000 1.315 48 I HN 0.214 nan 8.210 nan 0.000 0.448 49 L N 5.840 127.058 121.223 -0.007 0.000 2.354 49 L HA 0.627 4.967 4.340 0.000 0.000 0.264 49 L C -0.257 176.604 176.870 -0.015 0.000 1.008 49 L CA -0.805 54.031 54.840 -0.006 0.000 0.819 49 L CB 2.178 44.212 42.059 -0.042 0.000 1.339 49 L HN 0.541 nan 8.230 nan 0.000 0.420 50 R N 2.187 122.644 120.500 -0.072 0.000 2.407 50 R HA 0.636 4.976 4.340 0.000 0.000 0.303 50 R C -1.256 174.914 176.300 -0.216 0.000 0.981 50 R CA -0.617 55.293 56.100 -0.317 0.000 0.905 50 R CB 1.084 31.198 30.300 -0.311 0.000 1.099 50 R HN 0.468 nan 8.270 nan 0.000 0.459 51 I N 3.287 123.718 120.570 -0.232 0.000 2.433 51 I HA 0.167 4.337 4.170 0.000 0.000 0.292 51 I C -0.259 175.856 176.117 -0.004 0.000 1.001 51 I CA -0.726 60.544 61.300 -0.050 0.000 1.119 51 I CB 1.582 39.638 38.000 0.093 0.000 1.289 51 I HN 0.678 nan 8.210 nan 0.000 0.438 52 D N 6.507 126.912 120.400 0.008 0.000 2.352 52 D HA 0.152 4.792 4.640 0.000 0.000 0.245 52 D C 1.172 177.503 176.300 0.053 0.000 1.224 52 D CA -0.201 53.811 54.000 0.020 0.000 0.879 52 D CB 1.092 41.899 40.800 0.011 0.000 1.057 52 D HN 0.442 nan 8.370 nan 0.000 0.491 53 L N 3.579 124.842 121.223 0.066 0.000 2.187 53 L HA -0.205 4.135 4.340 0.000 0.000 0.213 53 L C 2.302 179.223 176.870 0.083 0.000 1.100 53 L CA 1.096 55.988 54.840 0.088 0.000 0.765 53 L CB -0.129 41.985 42.059 0.092 0.000 0.904 53 L HN 0.343 nan 8.230 nan 0.000 0.437 54 K N -0.463 119.972 120.400 0.060 0.000 2.021 54 K HA -0.089 4.231 4.320 0.000 0.000 0.205 54 K C 2.086 178.708 176.600 0.036 0.000 1.047 54 K CA 1.869 58.184 56.287 0.047 0.000 0.943 54 K CB -0.245 32.277 32.500 0.037 0.000 0.725 54 K HN 0.373 nan 8.250 nan 0.000 0.439 55 T N -3.206 111.365 114.554 0.029 0.000 3.037 55 T HA 0.190 4.540 4.350 0.000 0.000 0.251 55 T C 1.477 176.187 174.700 0.016 0.000 1.079 55 T CA 0.537 62.648 62.100 0.018 0.000 1.067 55 T CB 0.546 69.422 68.868 0.013 0.000 0.948 55 T HN 0.373 nan 8.240 nan 0.000 0.496 56 G N 1.709 110.526 108.800 0.029 0.000 2.179 56 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 56 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 56 G C 0.012 174.923 174.900 0.017 0.000 0.977 56 G CA 0.135 45.254 45.100 0.030 0.000 0.641 56 G HN 0.674 nan 8.290 nan 0.000 0.533 57 K N 0.769 121.175 120.400 0.011 0.000 2.448 57 K HA 0.299 4.619 4.320 0.000 0.000 0.278 57 K C 0.487 177.084 176.600 -0.005 0.000 1.009 57 K CA 0.458 56.746 56.287 0.001 0.000 0.995 57 K CB 0.448 32.948 32.500 0.000 0.000 0.917 57 K HN 0.296 nan 8.250 nan 0.000 0.481 58 K N 1.592 121.986 120.400 -0.009 0.000 2.138 58 K HA 0.267 4.587 4.320 0.000 0.000 0.263 58 K C -0.633 175.955 176.600 -0.020 0.000 0.965 58 K CA -0.500 55.776 56.287 -0.019 0.000 0.868 58 K CB 1.811 34.301 32.500 -0.016 0.000 1.083 58 K HN 0.376 nan 8.250 nan 0.000 0.443 59 T N 1.491 116.028 114.554 -0.028 0.000 2.890 59 T HA 0.178 4.528 4.350 0.000 0.000 0.295 59 T C -0.487 174.208 174.700 -0.009 0.000 0.993 59 T CA -0.698 61.392 62.100 -0.017 0.000 0.979 59 T CB 1.134 69.991 68.868 -0.018 0.000 0.967 59 T HN 0.181 nan 8.240 nan 0.000 0.441 60 V N 5.816 125.727 119.914 -0.005 0.000 2.479 60 V HA 0.154 4.274 4.120 0.000 0.000 0.281 60 V C 1.523 177.623 176.094 0.010 0.000 1.031 60 V CA 0.173 62.471 62.300 -0.004 0.000 1.038 60 V CB -0.057 31.760 31.823 -0.010 0.000 0.981 60 V HN 0.898 nan 8.190 nan 0.000 0.478 61 I N 1.491 122.074 120.570 0.021 0.000 3.708 61 I HA 0.405 4.575 4.170 0.000 0.000 0.302 61 I C 0.653 176.774 176.117 0.008 0.000 1.255 61 I CA 0.302 61.623 61.300 0.035 0.000 1.362 61 I CB 0.626 38.678 38.000 0.087 0.000 1.100 61 I HN 0.596 nan 8.210 nan 0.000 0.434 62 C N 1.338 120.624 119.300 -0.024 0.000 3.113 62 C HA 0.431 4.891 4.460 0.000 0.000 0.376 62 C C -0.968 173.960 174.990 -0.104 0.000 1.077 62 C CA -0.727 58.254 59.018 -0.062 0.000 1.253 62 C CB 1.682 29.363 27.740 -0.097 0.000 1.637 62 C HN 0.427 nan 8.230 nan 0.000 0.535 63 K N 5.459 125.794 120.400 -0.109 0.000 2.753 63 K HA 0.365 4.685 4.320 0.000 0.000 0.185 63 K C -2.288 174.208 176.600 -0.173 0.000 1.071 63 K CA -0.920 55.297 56.287 -0.117 0.000 0.999 63 K CB 0.917 33.382 32.500 -0.058 0.000 1.244 63 K HN 0.669 nan 8.250 nan 0.000 0.594 64 P HA -0.011 nan 4.420 nan 0.000 0.265 64 P C -1.023 176.127 177.300 -0.250 0.000 1.193 64 P CA 0.174 62.886 63.100 -0.646 0.000 0.765 64 P CB 1.017 32.016 31.700 -1.169 0.000 0.823 65 E N 1.466 121.657 120.200 -0.015 0.000 2.363 65 E HA 0.534 4.884 4.350 0.000 0.000 0.281 65 E C -1.960 174.784 176.600 0.241 0.000 0.953 65 E CA -1.057 55.401 56.400 0.097 0.000 0.778 65 E CB 1.271 31.006 29.700 0.060 0.000 1.220 65 E HN 0.062 nan 8.360 nan 0.000 0.431 66 V N 3.444 123.482 119.914 0.207 0.000 2.525 66 V HA 0.405 4.525 4.120 0.000 0.000 0.299 66 V C -0.409 175.803 176.094 0.196 0.000 1.034 66 V CA -1.049 61.367 62.300 0.194 0.000 0.863 66 V CB 1.315 33.242 31.823 0.174 0.000 0.999 66 V HN 0.850 nan 8.190 nan 0.000 0.423 67 N N 3.938 122.716 118.700 0.131 0.000 2.721 67 N HA -0.219 4.521 4.740 0.000 0.000 0.249 67 N C 1.171 176.722 175.510 0.069 0.000 1.072 67 N CA 1.730 54.854 53.050 0.123 0.000 0.710 67 N CB -1.076 37.517 38.487 0.176 0.000 0.993 67 N HN 1.586 nan 8.380 nan 0.000 0.547 68 G N -2.396 106.400 108.800 -0.008 0.000 2.199 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.254 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.254 68 G C -0.248 174.482 174.900 -0.283 0.000 0.982 68 G CA 0.329 45.329 45.100 -0.167 0.000 0.632 68 G HN 0.436 nan 8.290 nan 0.000 0.529 69 Y N 1.610 121.917 120.300 0.011 0.000 2.367 69 Y HA 0.541 5.091 4.550 0.000 0.000 0.342 69 Y C 1.274 177.174 175.900 0.001 0.000 0.979 69 Y CA -0.137 57.966 58.100 0.005 0.000 1.161 69 Y CB 1.422 39.885 38.460 0.005 0.000 1.155 69 Y HN 0.300 nan 8.280 nan 0.000 0.503 70 G N 1.684 110.542 108.800 0.096 0.000 2.483 70 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 70 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 70 G C 0.342 175.264 174.900 0.036 0.000 1.248 70 G CA -0.189 44.935 45.100 0.040 0.000 0.838 70 G HN 0.841 nan 8.290 nan 0.000 0.566 71 G N -0.756 108.029 108.800 -0.026 0.000 2.502 71 G HA2 0.515 4.476 3.960 0.000 0.000 0.305 71 G HA3 0.515 4.476 3.960 0.000 0.000 0.305 71 G C -0.240 174.630 174.900 -0.050 0.000 1.190 71 G CA -0.765 44.303 45.100 -0.052 0.000 0.933 71 G HN 0.603 nan 8.290 nan 0.000 0.503 72 I N 2.127 122.670 120.570 -0.045 0.000 2.862 72 I HA 0.204 4.374 4.170 0.000 0.000 0.285 72 I C -2.247 173.845 176.117 -0.042 0.000 1.339 72 I CA -1.655 59.625 61.300 -0.032 0.000 1.002 72 I CB 1.941 39.939 38.000 -0.005 0.000 1.618 72 I HN 0.229 nan 8.210 nan 0.000 0.593 73 P HA 0.047 nan 4.420 nan 0.000 0.267 73 P C 0.308 177.588 177.300 -0.033 0.000 1.209 73 P CA 0.314 63.371 63.100 -0.071 0.000 0.763 73 P CB 1.942 33.578 31.700 -0.107 0.000 0.816 74 A N 3.265 126.074 122.820 -0.018 0.000 2.242 74 A HA 0.538 4.858 4.320 0.000 0.000 0.205 74 A C 0.868 178.467 177.584 0.025 0.000 1.353 74 A CA 0.595 52.643 52.037 0.019 0.000 1.005 74 A CB 0.248 19.270 19.000 0.036 0.000 1.127 74 A HN 0.599 nan 8.150 nan 0.000 0.498 75 G N -1.273 107.528 108.800 0.001 0.000 2.696 75 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 75 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 75 G C -1.115 173.780 174.900 -0.008 0.000 1.398 75 G CA -0.274 44.831 45.100 0.009 0.000 0.920 75 G HN 0.380 nan 8.290 nan 0.000 0.492 76 C N 0.121 119.419 119.300 -0.004 0.000 2.994 76 C HA 0.900 5.361 4.460 0.000 0.000 0.304 76 C C -0.921 174.102 174.990 0.056 0.000 1.273 76 C CA -0.949 58.069 59.018 -0.000 0.000 1.537 76 C CB 2.135 29.838 27.740 -0.062 0.000 2.001 76 C HN 0.701 nan 8.230 nan 0.000 0.471 77 Q N 0.583 120.463 119.800 0.134 0.000 2.309 77 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 77 Q C -0.852 175.390 176.000 0.404 0.000 1.040 77 Q CA -0.179 55.789 55.803 0.275 0.000 0.834 77 Q CB 2.004 30.860 28.738 0.197 0.000 1.345 77 Q HN 1.027 nan 8.270 nan 0.000 0.414 78 c N 1.835 120.683 118.600 0.413 0.000 2.463 78 c HA 0.464 5.034 4.570 0.000 0.000 0.380 78 c C 0.202 174.546 174.090 0.422 0.000 1.264 78 c CA -0.218 56.323 56.329 0.353 0.000 2.161 78 c CB 0.349 43.022 42.510 0.272 0.000 2.515 78 c HN 0.739 nan 8.230 nan 0.000 0.565 79 D N 2.752 123.373 120.400 0.368 0.000 2.264 79 D HA 0.196 4.836 4.640 0.000 0.000 0.250 79 D C 1.091 177.388 176.300 -0.004 0.000 1.113 79 D CA -0.131 54.018 54.000 0.248 0.000 0.871 79 D CB 0.824 41.900 40.800 0.460 0.000 1.167 79 D HN 0.776 nan 8.370 nan 0.000 0.447 80 R N 2.673 122.976 120.500 -0.327 0.000 2.115 80 R HA -0.078 4.262 4.340 0.000 0.000 0.226 80 R C 0.127 176.280 176.300 -0.246 0.000 1.100 80 R CA 1.073 56.901 56.100 -0.454 0.000 0.980 80 R CB 0.290 29.958 30.300 -1.052 0.000 0.875 80 R HN 0.436 nan 8.270 nan 0.000 0.445 81 D N -0.614 119.692 120.400 -0.158 0.000 2.360 81 D HA 0.174 4.815 4.640 0.000 0.000 0.210 81 D C -0.281 176.031 176.300 0.020 0.000 1.047 81 D CA 0.454 54.417 54.000 -0.063 0.000 0.854 81 D CB 1.117 41.889 40.800 -0.046 0.000 0.936 81 D HN 0.262 nan 8.370 nan 0.000 0.514 82 A N 0.299 123.151 122.820 0.054 0.000 2.574 82 A HA 0.328 4.648 4.320 0.000 0.000 0.297 82 A C -0.800 176.829 177.584 0.076 0.000 1.062 82 A CA -0.721 51.359 52.037 0.072 0.000 0.686 82 A CB 1.201 20.259 19.000 0.096 0.000 1.285 82 A HN -0.081 nan 8.150 nan 0.000 0.403 83 N N 1.792 120.527 118.700 0.059 0.000 2.739 83 N HA 0.155 4.895 4.740 0.000 0.000 0.266 83 N C -0.646 174.880 175.510 0.028 0.000 1.168 83 N CA 0.291 53.374 53.050 0.054 0.000 1.055 83 N CB 0.069 38.591 38.487 0.059 0.000 1.393 83 N HN 0.728 nan 8.380 nan 0.000 0.514 84 Q N 1.659 121.480 119.800 0.035 0.000 2.462 84 Q HA 0.486 4.826 4.340 0.000 0.000 0.285 84 Q C -1.462 174.543 176.000 0.008 0.000 1.035 84 Q CA -0.914 54.875 55.803 -0.023 0.000 0.799 84 Q CB 1.546 30.257 28.738 -0.045 0.000 1.452 84 Q HN 0.163 nan 8.270 nan 0.000 0.404 85 L N 1.408 122.576 121.223 -0.091 0.000 2.334 85 L HA 0.568 4.909 4.340 0.000 0.000 0.276 85 L C -1.055 175.782 176.870 -0.056 0.000 1.014 85 L CA -0.875 53.953 54.840 -0.021 0.000 0.815 85 L CB 1.214 43.166 42.059 -0.179 0.000 1.268 85 L HN 0.587 nan 8.230 nan 0.000 0.428 86 F N 2.201 122.182 119.950 0.052 0.000 2.405 86 F HA 0.421 4.949 4.527 0.001 0.000 0.355 86 F C 0.079 175.841 175.800 -0.063 0.000 1.121 86 F CA -0.464 57.537 58.000 0.001 0.000 1.112 86 F CB 1.537 40.538 39.000 0.002 0.000 1.126 86 F HN -0.021 nan 8.300 nan 0.000 0.481 87 V N 3.637 123.544 119.914 -0.011 0.000 2.448 87 V HA 0.654 4.774 4.120 0.000 0.000 0.295 87 V C -0.080 175.982 176.094 -0.053 0.000 1.025 87 V CA -1.162 61.111 62.300 -0.044 0.000 0.859 87 V CB 1.506 33.271 31.823 -0.096 0.000 0.988 87 V HN 0.837 nan 8.190 nan 0.000 0.431 88 A N 3.430 126.225 122.820 -0.042 0.000 2.354 88 A HA 0.519 4.839 4.320 0.000 0.000 0.281 88 A C -0.205 177.348 177.584 -0.051 0.000 1.174 88 A CA -0.158 51.850 52.037 -0.048 0.000 0.828 88 A CB 0.147 19.129 19.000 -0.031 0.000 1.099 88 A HN 0.804 nan 8.150 nan 0.000 0.516 89 D N 3.315 123.678 120.400 -0.061 0.000 2.408 89 D HA 0.278 4.918 4.640 0.000 0.000 0.243 89 D C 0.841 177.116 176.300 -0.042 0.000 1.075 89 D CA -0.520 53.445 54.000 -0.059 0.000 0.832 89 D CB 1.075 41.828 40.800 -0.079 0.000 1.162 89 D HN 0.394 nan 8.370 nan 0.000 0.515 90 M N 2.569 122.154 119.600 -0.025 0.000 2.446 90 M HA -0.076 4.404 4.480 0.000 0.000 0.263 90 M C 1.339 177.634 176.300 -0.007 0.000 1.066 90 M CA 1.068 56.361 55.300 -0.011 0.000 1.087 90 M CB -0.198 32.410 32.600 0.014 0.000 1.406 90 M HN 0.308 nan 8.290 nan 0.000 0.459 91 R N -0.785 119.706 120.500 -0.016 0.000 2.287 91 R HA 0.308 4.648 4.340 0.000 0.000 0.197 91 R C 1.724 178.003 176.300 -0.034 0.000 0.900 91 R CA 0.456 56.546 56.100 -0.017 0.000 1.052 91 R CB 0.208 30.511 30.300 0.005 0.000 1.117 91 R HN 0.363 nan 8.270 nan 0.000 0.568 92 L N -0.673 120.530 121.223 -0.034 0.000 2.664 92 L HA 0.314 4.654 4.340 0.000 0.000 0.233 92 L C 1.041 177.879 176.870 -0.053 0.000 1.113 92 L CA 0.347 55.169 54.840 -0.030 0.000 0.896 92 L CB 0.314 42.373 42.059 -0.001 0.000 1.163 92 L HN 0.274 nan 8.230 nan 0.000 0.497 93 G N 1.259 110.017 108.800 -0.071 0.000 2.503 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 93 G C -0.926 173.900 174.900 -0.124 0.000 1.179 93 G CA -0.202 44.831 45.100 -0.111 0.000 0.944 93 G HN -0.010 nan 8.290 nan 0.000 0.580 94 L N 1.241 122.359 121.223 -0.175 0.000 2.275 94 L HA 0.818 5.158 4.340 0.000 0.000 0.288 94 L C -0.010 176.768 176.870 -0.153 0.000 1.046 94 L CA -0.515 54.220 54.840 -0.175 0.000 0.805 94 L CB 0.881 42.783 42.059 -0.263 0.000 1.193 94 L HN 0.591 nan 8.230 nan 0.000 0.426 95 L N 5.365 126.516 121.223 -0.119 0.000 2.354 95 L HA 0.659 5.000 4.340 0.000 0.000 0.269 95 L C -0.912 175.834 176.870 -0.206 0.000 1.005 95 L CA -1.120 53.669 54.840 -0.084 0.000 0.819 95 L CB 2.163 44.217 42.059 -0.009 0.000 1.311 95 L HN 0.222 nan 8.230 nan 0.000 0.423 96 V N 2.866 122.634 119.914 -0.243 0.000 2.378 96 V HA 0.375 4.495 4.120 0.000 0.000 0.288 96 V C -0.218 175.757 176.094 -0.198 0.000 1.016 96 V CA -0.545 61.477 62.300 -0.465 0.000 0.840 96 V CB 2.003 33.485 31.823 -0.568 0.000 0.994 96 V HN 0.422 nan 8.190 nan 0.000 0.431 97 V N 5.225 125.027 119.914 -0.187 0.000 2.384 97 V HA 0.410 4.530 4.120 0.000 0.000 0.287 97 V C -0.092 175.946 176.094 -0.094 0.000 1.020 97 V CA -0.840 61.414 62.300 -0.076 0.000 0.850 97 V CB 1.730 33.492 31.823 -0.102 0.000 0.987 97 V HN 0.753 nan 8.190 nan 0.000 0.436 98 Q N 2.148 121.924 119.800 -0.041 0.000 2.314 98 Q HA 0.164 4.504 4.340 0.000 0.000 0.258 98 Q C 1.487 177.469 176.000 -0.032 0.000 0.954 98 Q CA 0.205 55.987 55.803 -0.034 0.000 0.890 98 Q CB 1.276 30.008 28.738 -0.009 0.000 1.210 98 Q HN 0.999 nan 8.270 nan 0.000 0.410 99 T N -1.562 112.971 114.554 -0.035 0.000 3.025 99 T HA -0.174 4.176 4.350 0.000 0.000 0.270 99 T C 0.682 175.414 174.700 0.053 0.000 1.126 99 T CA 1.449 63.546 62.100 -0.005 0.000 1.105 99 T CB -0.076 68.818 68.868 0.043 0.000 0.884 99 T HN 0.597 nan 8.240 nan 0.000 0.522 100 D N 0.567 120.989 120.400 0.036 0.000 2.333 100 D HA 0.295 4.935 4.640 0.000 0.000 0.208 100 D C 1.477 177.799 176.300 0.037 0.000 0.984 100 D CA 0.519 54.543 54.000 0.040 0.000 0.873 100 D CB -0.476 40.343 40.800 0.031 0.000 0.935 100 D HN 0.568 nan 8.370 nan 0.000 0.521 101 G N -0.373 108.448 108.800 0.036 0.000 2.188 101 G HA2 0.011 3.971 3.960 0.000 0.000 0.112 101 G HA3 0.011 3.971 3.960 0.000 0.000 0.112 101 G C 0.040 174.979 174.900 0.065 0.000 1.048 101 G CA -0.167 44.959 45.100 0.043 0.000 0.720 101 G HN 0.793 nan 8.290 nan 0.000 0.487 102 T N -1.684 112.914 114.554 0.075 0.000 2.883 102 T HA 0.891 5.241 4.350 0.000 0.000 0.301 102 T C -0.648 174.149 174.700 0.161 0.000 1.158 102 T CA -0.381 61.779 62.100 0.101 0.000 1.007 102 T CB 2.878 71.757 68.868 0.018 0.000 1.186 102 T HN 1.681 nan 8.240 nan 0.000 0.499 103 F N -1.101 118.806 119.950 -0.071 0.000 2.685 103 F HA 0.922 5.449 4.527 0.000 0.000 0.315 103 F C -1.484 174.259 175.800 -0.095 0.000 1.126 103 F CA -1.168 56.773 58.000 -0.098 0.000 0.950 103 F CB 1.409 40.347 39.000 -0.102 0.000 1.360 103 F HN 0.781 nan 8.300 nan 0.000 0.469 104 E N 0.284 120.321 120.200 -0.271 0.000 2.356 104 E HA 0.216 4.566 4.350 0.000 0.000 0.275 104 E C -1.879 174.635 176.600 -0.143 0.000 0.904 104 E CA -1.017 55.163 56.400 -0.365 0.000 0.757 104 E CB 2.853 32.414 29.700 -0.232 0.000 1.232 104 E HN 0.739 nan 8.360 nan 0.000 0.442 105 E N 3.036 123.145 120.200 -0.151 0.000 2.223 105 E HA 0.074 4.424 4.350 0.000 0.000 0.282 105 E C 0.860 177.379 176.600 -0.135 0.000 1.046 105 E CA -0.294 56.062 56.400 -0.073 0.000 0.857 105 E CB 0.518 30.186 29.700 -0.053 0.000 1.055 105 E HN 0.434 nan 8.360 nan 0.000 0.409 106 I N 2.992 123.449 120.570 -0.189 0.000 2.226 106 I HA -0.116 4.054 4.170 0.000 0.000 0.245 106 I C 0.858 176.850 176.117 -0.209 0.000 1.100 106 I CA 1.276 62.414 61.300 -0.270 0.000 1.374 106 I CB -0.864 36.827 38.000 -0.516 0.000 1.057 106 I HN 0.511 nan 8.210 nan 0.000 0.413 107 A N -0.264 122.442 122.820 -0.191 0.000 2.540 107 A HA 0.431 4.751 4.320 0.000 0.000 0.297 107 A C 0.483 177.996 177.584 -0.118 0.000 1.056 107 A CA -0.611 51.349 52.037 -0.129 0.000 0.700 107 A CB 1.078 20.005 19.000 -0.122 0.000 1.280 107 A HN 0.090 nan 8.150 nan 0.000 0.398 108 K N 0.340 120.692 120.400 -0.080 0.000 2.393 108 K HA 0.168 4.488 4.320 0.000 0.000 0.193 108 K C -0.132 176.431 176.600 -0.062 0.000 1.026 108 K CA 0.833 57.078 56.287 -0.070 0.000 1.064 108 K CB 0.200 32.669 32.500 -0.052 0.000 0.833 108 K HN 0.586 nan 8.250 nan 0.000 0.521 109 K N 0.903 121.268 120.400 -0.058 0.000 2.568 109 K HA 0.071 4.391 4.320 0.000 0.000 0.273 109 K C -1.562 175.021 176.600 -0.029 0.000 0.951 109 K CA -0.846 55.420 56.287 -0.035 0.000 0.854 109 K CB 1.794 34.283 32.500 -0.017 0.000 1.424 109 K HN -0.051 nan 8.250 nan 0.000 0.427 110 D N -0.470 119.934 120.400 0.007 0.000 2.478 110 D HA 0.024 4.665 4.640 0.000 0.000 0.269 110 D C 0.930 177.256 176.300 0.044 0.000 1.232 110 D CA -0.401 53.624 54.000 0.042 0.000 1.059 110 D CB 0.443 41.340 40.800 0.162 0.000 1.104 110 D HN 0.390 nan 8.370 nan 0.000 0.566 111 S N -1.531 114.201 115.700 0.055 0.000 2.493 111 S HA -0.187 4.283 4.470 0.000 0.000 0.243 111 S C 0.947 175.562 174.600 0.025 0.000 0.991 111 S CA 0.820 59.040 58.200 0.033 0.000 0.957 111 S CB -0.603 62.612 63.200 0.026 0.000 0.756 111 S HN 0.599 nan 8.310 nan 0.000 0.521 112 E N 0.312 120.531 120.200 0.032 0.000 2.501 112 E HA 0.321 4.671 4.350 0.000 0.000 0.200 112 E C 1.059 177.669 176.600 0.017 0.000 1.016 112 E CA 0.103 56.515 56.400 0.021 0.000 0.921 112 E CB 0.252 29.964 29.700 0.020 0.000 1.034 112 E HN 0.653 nan 8.360 nan 0.000 0.468 113 G N 2.319 111.129 108.800 0.017 0.000 2.184 113 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 113 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 113 G C 0.295 175.201 174.900 0.009 0.000 0.975 113 G CA 0.225 45.331 45.100 0.009 0.000 0.642 113 G HN 0.186 nan 8.290 nan 0.000 0.536 114 R N -0.051 120.462 120.500 0.022 0.000 2.582 114 R HA 0.628 4.968 4.340 0.000 0.000 0.271 114 R C 0.754 177.066 176.300 0.020 0.000 1.078 114 R CA -0.556 55.558 56.100 0.023 0.000 1.127 114 R CB 0.371 30.697 30.300 0.043 0.000 1.038 114 R HN 0.247 nan 8.270 nan 0.000 0.500 115 R N 1.241 121.745 120.500 0.006 0.000 2.643 115 R HA 0.103 4.444 4.340 0.000 0.000 0.270 115 R C 0.298 176.606 176.300 0.013 0.000 1.061 115 R CA 0.066 56.160 56.100 -0.010 0.000 1.107 115 R CB 0.335 30.619 30.300 -0.027 0.000 0.999 115 R HN 0.351 nan 8.270 nan 0.000 0.460 116 M N 1.798 121.384 119.600 -0.025 0.000 2.226 116 M HA 0.087 4.567 4.480 0.000 0.000 0.324 116 M C 0.142 176.460 176.300 0.030 0.000 1.112 116 M CA 0.573 55.851 55.300 -0.036 0.000 1.176 116 M CB 0.699 33.202 32.600 -0.161 0.000 1.430 116 M HN 0.483 nan 8.290 nan 0.000 0.462 117 Q N -0.162 119.715 119.800 0.129 0.000 2.257 117 Q HA 0.544 4.884 4.340 0.000 0.000 0.262 117 Q C 0.289 176.333 176.000 0.073 0.000 0.997 117 Q CA -0.700 55.183 55.803 0.133 0.000 0.873 117 Q CB 1.509 30.380 28.738 0.221 0.000 1.312 117 Q HN 0.889 nan 8.270 nan 0.000 0.450 118 G N 0.442 109.267 108.800 0.041 0.000 2.380 118 G HA2 0.201 4.161 3.960 0.000 0.000 0.242 118 G HA3 0.201 4.161 3.960 0.000 0.000 0.242 118 G C -0.422 174.477 174.900 -0.001 0.000 1.298 118 G CA -0.258 44.844 45.100 0.003 0.000 0.878 118 G HN 0.577 nan 8.290 nan 0.000 0.542 119 C N 1.538 120.823 119.300 -0.024 0.000 2.365 119 C HA 0.443 4.903 4.460 0.000 0.000 0.349 119 C C 1.502 176.463 174.990 -0.048 0.000 1.191 119 C CA -0.489 58.513 59.018 -0.027 0.000 2.114 119 C CB 1.700 29.421 27.740 -0.031 0.000 2.367 119 C HN 1.022 nan 8.230 nan 0.000 0.530 120 N N -0.169 118.495 118.700 -0.060 0.000 2.606 120 N HA 0.119 4.859 4.740 0.000 0.000 0.208 120 N C -0.447 175.055 175.510 -0.013 0.000 1.046 120 N CA 0.488 53.511 53.050 -0.045 0.000 0.891 120 N CB 0.397 38.827 38.487 -0.095 0.000 1.344 120 N HN 0.806 nan 8.380 nan 0.000 0.437 121 D N -1.189 119.202 120.400 -0.016 0.000 2.596 121 D HA 0.458 5.098 4.640 0.000 0.000 0.262 121 D C -1.449 174.851 176.300 0.000 0.000 1.210 121 D CA -0.468 53.535 54.000 0.006 0.000 0.873 121 D CB 1.820 42.635 40.800 0.025 0.000 1.408 121 D HN 0.352 nan 8.370 nan 0.000 0.441 122 C N -0.141 119.164 119.300 0.008 0.000 3.288 122 C HA 1.042 5.502 4.460 0.000 0.000 0.318 122 C C -1.280 173.718 174.990 0.012 0.000 1.356 122 C CA -0.841 58.168 59.018 -0.014 0.000 1.359 122 C CB 0.810 28.494 27.740 -0.093 0.000 1.688 122 C HN 0.728 nan 8.230 nan 0.000 0.467 123 A N 0.874 123.705 122.820 0.019 0.000 2.437 123 A HA 0.764 5.084 4.320 0.000 0.000 0.293 123 A C -1.369 176.298 177.584 0.138 0.000 1.038 123 A CA -0.156 51.947 52.037 0.110 0.000 0.708 123 A CB 0.621 19.708 19.000 0.146 0.000 1.251 123 A HN 0.782 nan 8.150 nan 0.000 0.409 124 F N 2.218 122.266 119.950 0.164 0.000 2.396 124 F HA 0.391 4.918 4.527 -0.000 0.000 0.343 124 F C 0.825 176.715 175.800 0.151 0.000 1.104 124 F CA -0.296 57.735 58.000 0.051 0.000 1.161 124 F CB 1.340 40.306 39.000 -0.058 0.000 1.146 124 F HN 0.743 nan 8.300 nan 0.000 0.522 125 D N 1.339 121.978 120.400 0.398 0.000 2.432 125 D HA 0.075 4.715 4.640 0.000 0.000 0.258 125 D C 0.482 176.998 176.300 0.359 0.000 1.146 125 D CA -0.327 53.916 54.000 0.404 0.000 1.015 125 D CB 0.281 41.313 40.800 0.387 0.000 1.107 125 D HN 0.349 nan 8.370 nan 0.000 0.529 126 Y N -0.624 119.878 120.300 0.336 0.000 2.574 126 Y HA -0.013 4.537 4.550 -0.001 0.000 0.294 126 Y C 1.659 177.619 175.900 0.099 0.000 1.142 126 Y CA 0.567 58.725 58.100 0.098 0.000 1.314 126 Y CB -0.632 37.728 38.460 -0.166 0.000 0.991 126 Y HN 0.550 nan 8.280 nan 0.000 0.555 127 E N -1.298 119.030 120.200 0.213 0.000 2.442 127 E HA 0.136 4.486 4.350 0.000 0.000 0.195 127 E C 1.639 178.203 176.600 -0.060 0.000 1.030 127 E CA 0.531 56.989 56.400 0.095 0.000 0.869 127 E CB 0.016 29.774 29.700 0.097 0.000 0.857 127 E HN 0.482 nan 8.360 nan 0.000 0.505 128 G N 1.507 110.101 108.800 -0.344 0.000 2.176 128 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 128 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 128 G C -0.072 174.656 174.900 -0.288 0.000 0.986 128 G CA -0.410 44.242 45.100 -0.746 0.000 0.643 128 G HN 0.109 nan 8.290 nan 0.000 0.522 129 N N 0.174 118.804 118.700 -0.116 0.000 2.514 129 N HA 0.475 5.215 4.740 0.000 0.000 0.277 129 N C -0.504 174.915 175.510 -0.152 0.000 1.126 129 N CA -0.166 52.778 53.050 -0.177 0.000 0.978 129 N CB 1.935 40.274 38.487 -0.248 0.000 1.106 129 N HN 0.259 nan 8.380 nan 0.000 0.461 130 L N 3.225 124.244 121.223 -0.339 0.000 2.280 130 L HA 0.428 4.768 4.340 0.000 0.000 0.287 130 L C -1.355 175.244 176.870 -0.451 0.000 1.023 130 L CA -0.627 53.941 54.840 -0.454 0.000 0.819 130 L CB 0.326 42.020 42.059 -0.608 0.000 1.212 130 L HN 0.424 nan 8.230 nan 0.000 0.420 131 W N 6.662 127.877 121.300 -0.142 0.000 2.338 131 W HA 0.641 5.301 4.660 0.001 0.000 0.307 131 W C -0.463 176.004 176.519 -0.087 0.000 1.167 131 W CA -0.255 57.035 57.345 -0.092 0.000 1.208 131 W CB 0.689 30.089 29.460 -0.100 0.000 1.228 131 W HN 0.275 nan 8.180 nan 0.000 0.499 132 I N 2.906 123.550 120.570 0.124 0.000 2.545 132 I HA 0.397 4.567 4.170 0.000 0.000 0.292 132 I C 0.224 176.389 176.117 0.080 0.000 1.040 132 I CA -1.115 60.233 61.300 0.080 0.000 1.068 132 I CB 2.158 40.199 38.000 0.069 0.000 1.251 132 I HN 0.321 nan 8.210 nan 0.000 0.424 133 T N 1.828 116.389 114.554 0.012 0.000 2.875 133 T HA 0.788 5.138 4.350 0.000 0.000 0.284 133 T C -0.215 174.461 174.700 -0.040 0.000 0.995 133 T CA -0.740 61.324 62.100 -0.060 0.000 1.060 133 T CB 1.729 70.521 68.868 -0.126 0.000 0.967 133 T HN 0.744 nan 8.240 nan 0.000 0.476 134 A N 4.402 127.184 122.820 -0.064 0.000 2.943 134 A HA 0.583 4.903 4.320 0.000 0.000 0.327 134 A C -1.895 175.599 177.584 -0.151 0.000 1.141 134 A CA -1.427 50.595 52.037 -0.025 0.000 0.773 134 A CB 0.962 20.088 19.000 0.210 0.000 1.143 134 A HN 0.674 nan 8.150 nan 0.000 0.463 135 P HA 0.086 nan 4.420 nan 0.000 0.231 135 P C 0.775 177.852 177.300 -0.371 0.000 1.168 135 P CA 0.953 63.674 63.100 -0.632 0.000 0.779 135 P CB 0.357 31.113 31.700 -1.572 0.000 0.844 136 A N 0.368 123.105 122.820 -0.139 0.000 2.246 136 A HA 0.587 4.907 4.320 0.000 0.000 0.291 136 A C 1.012 178.761 177.584 0.274 0.000 1.103 136 A CA -0.034 52.055 52.037 0.088 0.000 0.844 136 A CB -0.309 18.719 19.000 0.046 0.000 1.136 136 A HN 0.188 nan 8.150 nan 0.000 0.500 137 G N -0.900 108.068 108.800 0.281 0.000 2.494 137 G HA2 0.449 4.409 3.960 0.000 0.000 0.270 137 G HA3 0.449 4.409 3.960 0.000 0.000 0.270 137 G C -0.203 174.722 174.900 0.042 0.000 1.423 137 G CA -0.580 44.592 45.100 0.120 0.000 1.055 137 G HN 0.811 nan 8.290 nan 0.000 0.536 138 E N -0.534 119.647 120.200 -0.031 0.000 2.437 138 E HA 0.189 4.539 4.350 0.000 0.000 0.263 138 E C 0.821 177.393 176.600 -0.046 0.000 1.030 138 E CA -0.248 56.133 56.400 -0.032 0.000 0.934 138 E CB 0.979 30.642 29.700 -0.062 0.000 0.943 138 E HN 0.387 nan 8.360 nan 0.000 0.444 139 V N -0.186 119.696 119.914 -0.054 0.000 3.376 139 V HA 0.313 4.433 4.120 0.000 0.000 0.303 139 V C 0.571 176.576 176.094 -0.148 0.000 1.100 139 V CA -0.522 61.730 62.300 -0.081 0.000 1.126 139 V CB 0.423 32.199 31.823 -0.078 0.000 1.085 139 V HN 0.770 nan 8.190 nan 0.000 0.480 140 A N 2.875 125.571 122.820 -0.207 0.000 2.547 140 A HA 0.342 4.662 4.320 0.000 0.000 0.233 140 A C -0.565 176.774 177.584 -0.408 0.000 1.067 140 A CA -0.103 51.664 52.037 -0.450 0.000 0.763 140 A CB -0.671 17.987 19.000 -0.571 0.000 1.007 140 A HN 0.964 nan 8.150 nan 0.000 0.506 141 P HA 0.120 nan 4.420 nan 0.000 0.249 141 P C 0.438 177.496 177.300 -0.403 0.000 1.241 141 P CA 0.821 63.426 63.100 -0.826 0.000 0.781 141 P CB -0.314 31.130 31.700 -0.425 0.000 1.088 142 A N 0.843 123.510 122.820 -0.255 0.000 2.483 142 A HA 0.086 4.406 4.320 0.000 0.000 0.238 142 A C 0.279 177.795 177.584 -0.113 0.000 1.070 142 A CA -0.090 51.862 52.037 -0.142 0.000 0.770 142 A CB -0.189 18.743 19.000 -0.112 0.000 1.008 142 A HN 0.060 nan 8.150 nan 0.000 0.497 143 D N 0.863 121.227 120.400 -0.059 0.000 2.443 143 D HA 0.343 4.984 4.640 0.000 0.000 0.239 143 D C 0.630 176.920 176.300 -0.018 0.000 1.136 143 D CA 1.009 54.997 54.000 -0.020 0.000 0.879 143 D CB 0.796 41.592 40.800 -0.007 0.000 1.195 143 D HN 0.706 nan 8.370 nan 0.000 0.443 144 A N 2.074 124.901 122.820 0.011 0.000 2.477 144 A HA 0.428 4.748 4.320 0.000 0.000 0.246 144 A C 0.513 178.128 177.584 0.052 0.000 1.078 144 A CA 0.194 52.249 52.037 0.030 0.000 0.770 144 A CB 0.582 19.610 19.000 0.046 0.000 1.011 144 A HN 0.442 nan 8.150 nan 0.000 0.494 145 T N -0.109 114.497 114.554 0.087 0.000 2.853 145 T HA 0.662 5.012 4.350 0.000 0.000 0.311 145 T C -0.933 173.937 174.700 0.282 0.000 1.307 145 T CA 0.308 62.500 62.100 0.153 0.000 1.019 145 T CB 1.407 70.328 68.868 0.089 0.000 1.264 145 T HN 1.844 nan 8.240 nan 0.000 0.497 146 A N 0.993 124.032 122.820 0.364 0.000 2.469 146 A HA 0.712 5.032 4.320 0.000 0.000 0.299 146 A C 0.449 178.184 177.584 0.251 0.000 1.098 146 A CA -0.245 52.007 52.037 0.359 0.000 0.737 146 A CB 1.486 20.705 19.000 0.365 0.000 1.312 146 A HN 1.182 nan 8.150 nan 0.000 0.414 147 S N 1.105 116.728 115.700 -0.129 0.000 2.582 147 S HA 0.119 4.589 4.470 0.000 0.000 0.249 147 S C 0.964 175.544 174.600 -0.034 0.000 1.072 147 S CA -0.228 57.623 58.200 -0.581 0.000 1.115 147 S CB -0.329 62.202 63.200 -1.115 0.000 0.790 147 S HN 0.573 nan 8.310 nan 0.000 0.459 148 M N 1.074 120.737 119.600 0.106 0.000 2.229 148 M HA -0.042 4.439 4.480 0.000 0.000 0.264 148 M C 2.255 178.545 176.300 -0.017 0.000 1.063 148 M CA 1.471 56.760 55.300 -0.019 0.000 1.114 148 M CB -0.868 31.635 32.600 -0.162 0.000 1.387 148 M HN 0.693 nan 8.290 nan 0.000 0.420 149 Q N -0.438 119.366 119.800 0.006 0.000 2.606 149 Q HA 0.031 4.371 4.340 0.000 0.000 0.215 149 Q C -0.059 175.959 176.000 0.030 0.000 0.908 149 Q CA 0.077 55.894 55.803 0.023 0.000 0.908 149 Q CB 0.827 29.592 28.738 0.044 0.000 1.120 149 Q HN 0.204 nan 8.270 nan 0.000 0.628 150 E N 2.077 122.315 120.200 0.064 0.000 2.354 150 E HA 0.103 4.453 4.350 0.000 0.000 0.269 150 E C -0.839 175.732 176.600 -0.048 0.000 1.036 150 E CA 0.130 56.598 56.400 0.113 0.000 0.876 150 E CB 1.073 30.994 29.700 0.369 0.000 1.009 150 E HN 0.167 nan 8.360 nan 0.000 0.416 151 K N 2.950 123.357 120.400 0.012 0.000 2.307 151 K HA 0.124 4.444 4.320 0.000 0.000 0.240 151 K C 0.069 176.669 176.600 0.001 0.000 1.214 151 K CA -0.124 56.129 56.287 -0.057 0.000 1.149 151 K CB -0.367 32.111 32.500 -0.037 0.000 1.668 151 K HN 0.378 nan 8.250 nan 0.000 0.314 152 F N -2.062 117.891 119.950 0.005 0.000 2.724 152 F HA 0.349 4.876 4.527 0.000 0.000 0.310 152 F C 0.620 176.408 175.800 -0.020 0.000 1.107 152 F CA -1.217 56.773 58.000 -0.017 0.000 1.218 152 F CB -0.074 38.919 39.000 -0.012 0.000 1.042 152 F HN 0.049 nan 8.300 nan 0.000 0.540 153 G N 1.031 109.711 108.800 -0.200 0.000 2.442 153 G HA2 0.452 4.412 3.960 0.000 0.000 0.249 153 G HA3 0.452 4.412 3.960 0.000 0.000 0.249 153 G C -0.527 174.376 174.900 0.006 0.000 1.263 153 G CA -0.069 44.952 45.100 -0.132 0.000 0.846 153 G HN 0.323 nan 8.290 nan 0.000 0.555 154 S N 0.142 115.810 115.700 -0.053 0.000 2.715 154 S HA 0.709 5.179 4.470 0.000 0.000 0.307 154 S C -0.690 173.794 174.600 -0.192 0.000 1.119 154 S CA -0.670 57.455 58.200 -0.125 0.000 0.937 154 S CB 1.585 64.601 63.200 -0.306 0.000 1.150 154 S HN 0.430 nan 8.310 nan 0.000 0.521 155 I N 1.543 121.963 120.570 -0.250 0.000 2.498 155 I HA 0.467 4.638 4.170 0.000 0.000 0.290 155 I C -1.332 174.617 176.117 -0.279 0.000 1.032 155 I CA -0.570 60.623 61.300 -0.177 0.000 1.073 155 I CB 1.155 39.119 38.000 -0.059 0.000 1.251 155 I HN 0.656 nan 8.210 nan 0.000 0.426 156 Y N 3.436 123.728 120.300 -0.014 0.000 2.598 156 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 156 Y C 0.060 175.891 175.900 -0.116 0.000 1.038 156 Y CA -0.600 57.471 58.100 -0.049 0.000 1.100 156 Y CB 2.193 40.624 38.460 -0.049 0.000 1.281 156 Y HN 0.574 nan 8.280 nan 0.000 0.488 157 C N 3.036 122.313 119.300 -0.039 0.000 2.432 157 C HA 0.530 4.990 4.460 0.000 0.000 0.334 157 C C -1.348 173.498 174.990 -0.240 0.000 1.155 157 C CA -0.915 57.835 59.018 -0.447 0.000 1.335 157 C CB -1.236 25.953 27.740 -0.918 0.000 1.964 157 C HN 0.676 nan 8.230 nan 0.000 0.444 158 F N 6.934 126.667 119.950 -0.362 0.000 2.350 158 F HA 0.492 5.019 4.527 0.000 0.000 0.365 158 F C 0.883 176.528 175.800 -0.258 0.000 1.122 158 F CA -0.207 57.651 58.000 -0.237 0.000 1.139 158 F CB 0.914 39.812 39.000 -0.169 0.000 1.220 158 F HN 0.746 nan 8.300 nan 0.000 0.499 159 T N 0.840 114.995 114.554 -0.665 0.000 2.828 159 T HA 0.157 4.507 4.350 0.000 0.000 0.290 159 T C 1.463 175.761 174.700 -0.669 0.000 1.019 159 T CA 0.089 61.849 62.100 -0.566 0.000 1.031 159 T CB 1.073 69.717 68.868 -0.372 0.000 1.001 159 T HN 0.676 nan 8.240 nan 0.000 0.531 160 T N -1.578 112.746 114.554 -0.383 0.000 2.962 160 T HA -0.084 4.266 4.350 0.000 0.000 0.270 160 T C 1.094 175.648 174.700 -0.243 0.000 1.088 160 T CA 0.974 62.910 62.100 -0.274 0.000 1.127 160 T CB -0.429 68.350 68.868 -0.149 0.000 0.883 160 T HN 0.668 nan 8.240 nan 0.000 0.493 161 D N 1.479 121.728 120.400 -0.252 0.000 2.347 161 D HA 0.158 4.799 4.640 0.000 0.000 0.215 161 D C 1.715 177.899 176.300 -0.193 0.000 0.976 161 D CA 0.979 54.876 54.000 -0.172 0.000 0.884 161 D CB -0.173 40.546 40.800 -0.134 0.000 0.915 161 D HN 0.673 nan 8.370 nan 0.000 0.526 162 G N 1.122 109.690 108.800 -0.388 0.000 2.144 162 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 162 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 162 G C 0.107 174.921 174.900 -0.144 0.000 0.988 162 G CA -0.393 44.524 45.100 -0.305 0.000 0.659 162 G HN 0.302 nan 8.290 nan 0.000 0.522 163 Q N -0.525 119.131 119.800 -0.239 0.000 2.256 163 Q HA 0.602 4.943 4.340 0.000 0.000 0.254 163 Q C -0.010 176.000 176.000 0.016 0.000 0.916 163 Q CA -0.494 55.266 55.803 -0.071 0.000 0.932 163 Q CB 1.414 30.097 28.738 -0.092 0.000 1.207 163 Q HN 0.258 nan 8.270 nan 0.000 0.426 164 M N 4.717 124.399 119.600 0.136 0.000 2.289 164 M HA 0.350 4.830 4.480 0.000 0.000 0.354 164 M C -1.595 174.773 176.300 0.112 0.000 1.210 164 M CA -0.003 55.393 55.300 0.160 0.000 1.174 164 M CB 0.022 32.664 32.600 0.071 0.000 1.297 164 M HN 0.462 nan 8.290 nan 0.000 0.423 165 I N 3.049 123.676 120.570 0.095 0.000 2.336 165 I HA 0.286 4.456 4.170 0.000 0.000 0.292 165 I C 0.106 176.319 176.117 0.161 0.000 0.991 165 I CA -0.634 60.719 61.300 0.090 0.000 1.227 165 I CB 1.619 39.611 38.000 -0.012 0.000 1.366 165 I HN 0.558 nan 8.210 nan 0.000 0.466 166 Q N 5.417 125.296 119.800 0.132 0.000 2.369 166 Q HA 0.138 4.478 4.340 0.000 0.000 0.247 166 Q C 0.839 176.781 176.000 -0.098 0.000 1.083 166 Q CA -0.374 55.371 55.803 -0.097 0.000 0.905 166 Q CB 1.085 29.721 28.738 -0.171 0.000 1.305 166 Q HN 0.797 nan 8.270 nan 0.000 0.465 167 V N 0.402 120.258 119.914 -0.096 0.000 2.871 167 V HA 0.147 4.267 4.120 0.000 0.000 0.256 167 V C 0.386 176.427 176.094 -0.088 0.000 1.082 167 V CA 0.915 63.174 62.300 -0.068 0.000 1.105 167 V CB 0.072 31.885 31.823 -0.017 0.000 0.713 167 V HN 0.633 nan 8.190 nan 0.000 0.473 168 D N -2.537 117.803 120.400 -0.101 0.000 2.671 168 D HA 0.587 5.227 4.640 0.000 0.000 0.273 168 D C -0.687 175.574 176.300 -0.065 0.000 1.264 168 D CA 0.448 54.416 54.000 -0.054 0.000 0.788 168 D CB 2.128 42.961 40.800 0.054 0.000 1.324 168 D HN 0.174 nan 8.370 nan 0.000 0.424 169 T N -0.907 113.588 114.554 -0.098 0.000 2.630 169 T HA 0.599 4.949 4.350 0.000 0.000 0.300 169 T C -0.988 173.560 174.700 -0.254 0.000 1.261 169 T CA 1.109 63.151 62.100 -0.098 0.000 1.060 169 T CB 0.198 69.011 68.868 -0.091 0.000 1.670 169 T HN 1.324 nan 8.240 nan 0.000 0.473 170 A N -0.020 122.697 122.820 -0.171 0.000 2.905 170 A HA -0.072 4.248 4.320 0.000 0.000 0.260 170 A C -0.229 177.151 177.584 -0.339 0.000 1.398 170 A CA 0.949 52.853 52.037 -0.222 0.000 0.840 170 A CB -2.713 16.130 19.000 -0.262 0.000 1.059 170 A HN 0.589 nan 8.150 nan 0.000 0.647 171 F N -0.392 119.443 119.950 -0.191 0.000 2.397 171 F HA 0.519 5.046 4.527 -0.000 0.000 0.331 171 F C 1.044 176.736 175.800 -0.179 0.000 1.090 171 F CA -0.047 57.825 58.000 -0.214 0.000 1.065 171 F CB 1.266 40.124 39.000 -0.236 0.000 1.184 171 F HN 0.324 nan 8.300 nan 0.000 0.499 172 Q N 3.433 123.324 119.800 0.152 0.000 2.571 172 Q HA 0.229 4.569 4.340 0.000 0.000 0.222 172 Q C -1.067 175.025 176.000 0.152 0.000 1.167 172 Q CA -0.455 55.392 55.803 0.072 0.000 0.966 172 Q CB -0.270 28.522 28.738 0.091 0.000 1.274 172 Q HN 0.656 nan 8.270 nan 0.000 0.552 173 F N 2.980 122.853 119.950 -0.129 0.000 2.685 173 F HA -0.173 4.354 4.527 -0.000 0.000 0.336 173 F C -2.266 173.470 175.800 -0.107 0.000 1.061 173 F CA -0.379 57.542 58.000 -0.131 0.000 1.118 173 F CB -0.194 38.731 39.000 -0.125 0.000 1.436 173 F HN 0.427 nan 8.300 nan 0.000 0.816 174 P HA 0.082 nan 4.420 nan 0.000 0.271 174 P C -0.270 176.890 177.300 -0.234 0.000 1.216 174 P CA 0.210 63.136 63.100 -0.289 0.000 0.771 174 P CB 1.556 32.987 31.700 -0.448 0.000 0.864 175 N N 1.956 120.597 118.700 -0.098 0.000 3.327 175 N HA 0.114 4.854 4.740 0.000 0.000 0.196 175 N C 0.678 176.175 175.510 -0.022 0.000 1.296 175 N CA 0.317 53.356 53.050 -0.019 0.000 1.122 175 N CB -0.161 38.407 38.487 0.135 0.000 1.279 175 N HN 0.435 nan 8.380 nan 0.000 0.559 176 G N 1.125 109.929 108.800 0.007 0.000 2.569 176 G HA2 0.469 4.429 3.960 0.000 0.000 0.249 176 G HA3 0.469 4.429 3.960 0.000 0.000 0.249 176 G C -0.508 174.368 174.900 -0.040 0.000 1.216 176 G CA -0.076 45.027 45.100 0.004 0.000 0.845 176 G HN 0.448 nan 8.290 nan 0.000 0.568 177 I N -0.196 120.356 120.570 -0.030 0.000 2.787 177 I HA 0.643 4.813 4.170 0.000 0.000 0.294 177 I C -0.768 175.330 176.117 -0.032 0.000 1.365 177 I CA -0.693 60.577 61.300 -0.049 0.000 1.029 177 I CB 1.941 39.926 38.000 -0.024 0.000 1.313 177 I HN 0.901 nan 8.210 nan 0.000 0.431 178 A N 5.483 128.260 122.820 -0.071 0.000 2.609 178 A HA 0.829 5.149 4.320 0.000 0.000 0.291 178 A C -2.061 175.519 177.584 -0.008 0.000 1.096 178 A CA -0.545 51.487 52.037 -0.008 0.000 0.684 178 A CB 1.933 20.865 19.000 -0.114 0.000 1.282 178 A HN 0.435 nan 8.150 nan 0.000 0.412 179 V N 1.155 121.110 119.914 0.068 0.000 2.540 179 V HA 0.620 4.740 4.120 0.000 0.000 0.302 179 V C 0.135 176.089 176.094 -0.233 0.000 1.035 179 V CA -0.631 61.556 62.300 -0.188 0.000 0.873 179 V CB 1.702 33.317 31.823 -0.346 0.000 0.992 179 V HN 0.918 nan 8.190 nan 0.000 0.428 180 R N 3.513 123.735 120.500 -0.464 0.000 2.346 180 R HA 0.502 4.842 4.340 0.000 0.000 0.311 180 R C -0.939 175.031 176.300 -0.550 0.000 0.983 180 R CA -0.514 55.180 56.100 -0.677 0.000 0.880 180 R CB 0.837 30.790 30.300 -0.578 0.000 1.100 180 R HN 0.835 nan 8.270 nan 0.000 0.453 181 H N 3.737 122.618 119.070 -0.314 0.000 2.616 181 H HA 0.295 4.851 4.556 -0.000 0.000 0.353 181 H C 0.322 175.582 175.328 -0.114 0.000 1.170 181 H CA -0.848 55.088 56.048 -0.186 0.000 1.212 181 H CB 1.626 31.210 29.762 -0.296 0.000 1.653 181 H HN 0.349 nan 8.280 nan 0.000 0.537 182 M N 1.158 120.787 119.600 0.049 0.000 2.157 182 M HA -0.019 4.461 4.480 0.000 0.000 0.304 182 M C 1.163 177.466 176.300 0.004 0.000 1.171 182 M CA -0.068 55.195 55.300 -0.061 0.000 1.157 182 M CB -0.036 32.524 32.600 -0.067 0.000 1.403 182 M HN 0.568 nan 8.290 nan 0.000 0.473 183 N N 1.350 120.032 118.700 -0.031 0.000 2.272 183 N HA -0.192 4.548 4.740 0.000 0.000 0.185 183 N C 0.574 176.097 175.510 0.021 0.000 1.014 183 N CA 1.430 54.477 53.050 -0.004 0.000 0.870 183 N CB -0.303 38.170 38.487 -0.022 0.000 0.975 183 N HN 0.611 nan 8.380 nan 0.000 0.433 184 D N -1.505 118.908 120.400 0.022 0.000 2.328 184 D HA 0.168 4.808 4.640 0.000 0.000 0.226 184 D C 1.211 177.552 176.300 0.068 0.000 1.066 184 D CA 0.391 54.409 54.000 0.031 0.000 0.861 184 D CB -0.342 40.469 40.800 0.018 0.000 0.912 184 D HN 0.216 nan 8.370 nan 0.000 0.521 185 G N 0.345 109.223 108.800 0.132 0.000 2.175 185 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 185 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 185 G C 0.313 175.391 174.900 0.297 0.000 0.982 185 G CA -0.050 45.199 45.100 0.248 0.000 0.641 185 G HN 0.607 nan 8.290 nan 0.000 0.527 186 R N 1.360 121.984 120.500 0.206 0.000 2.389 186 R HA 0.451 4.791 4.340 0.000 0.000 0.295 186 R C -2.377 174.057 176.300 0.225 0.000 1.075 186 R CA -1.562 54.656 56.100 0.198 0.000 1.005 186 R CB 0.530 30.898 30.300 0.112 0.000 0.987 186 R HN 0.055 nan 8.270 nan 0.000 0.452 187 P HA -0.063 nan 4.420 nan 0.000 0.264 187 P C -1.204 176.070 177.300 -0.043 0.000 1.193 187 P CA 0.486 63.534 63.100 -0.086 0.000 0.763 187 P CB 0.331 32.005 31.700 -0.043 0.000 0.810 188 Y N 4.008 124.128 120.300 -0.300 0.000 2.447 188 Y HA 0.134 4.685 4.550 0.001 0.000 0.286 188 Y C 0.542 176.306 175.900 -0.228 0.000 1.153 188 Y CA 0.186 58.163 58.100 -0.205 0.000 1.241 188 Y CB 0.780 39.134 38.460 -0.178 0.000 1.284 188 Y HN 0.344 nan 8.280 nan 0.000 0.520 189 Q N 0.762 120.246 119.800 -0.526 0.000 2.456 189 Q HA 0.475 4.815 4.340 0.000 0.000 0.284 189 Q C -2.189 173.513 176.000 -0.496 0.000 1.061 189 Q CA -1.189 54.260 55.803 -0.591 0.000 0.799 189 Q CB 2.671 30.977 28.738 -0.720 0.000 1.445 189 Q HN 0.268 nan 8.270 nan 0.000 0.411 190 L N 2.063 123.024 121.223 -0.438 0.000 2.307 190 L HA 0.562 4.902 4.340 0.000 0.000 0.284 190 L C -1.511 175.216 176.870 -0.240 0.000 1.023 190 L CA -0.754 53.835 54.840 -0.418 0.000 0.810 190 L CB 1.543 43.269 42.059 -0.554 0.000 1.231 190 L HN 0.674 nan 8.230 nan 0.000 0.423 191 I N 6.162 126.577 120.570 -0.258 0.000 2.378 191 I HA 0.457 4.627 4.170 0.000 0.000 0.291 191 I C -0.569 175.453 176.117 -0.158 0.000 0.992 191 I CA -0.612 60.517 61.300 -0.285 0.000 1.154 191 I CB 1.696 39.404 38.000 -0.487 0.000 1.315 191 I HN 0.254 nan 8.210 nan 0.000 0.448 192 V N 5.084 124.954 119.914 -0.074 0.000 2.531 192 V HA 0.645 4.765 4.120 0.000 0.000 0.301 192 V C 0.307 176.370 176.094 -0.052 0.000 1.034 192 V CA -0.822 61.421 62.300 -0.095 0.000 0.865 192 V CB 1.848 33.567 31.823 -0.174 0.000 0.995 192 V HN 0.860 nan 8.190 nan 0.000 0.424 193 A N 3.476 126.251 122.820 -0.074 0.000 2.328 193 A HA 0.622 4.943 4.320 0.000 0.000 0.284 193 A C 0.003 177.586 177.584 -0.001 0.000 1.160 193 A CA -0.317 51.720 52.037 0.000 0.000 0.818 193 A CB 0.381 19.388 19.000 0.012 0.000 1.087 193 A HN 0.889 nan 8.150 nan 0.000 0.504 194 E N 3.746 124.025 120.200 0.132 0.000 2.121 194 E HA 0.297 4.647 4.350 0.000 0.000 0.255 194 E C 0.883 177.583 176.600 0.167 0.000 0.906 194 E CA -0.432 56.071 56.400 0.171 0.000 0.745 194 E CB 0.603 30.568 29.700 0.442 0.000 1.155 194 E HN 0.814 nan 8.360 nan 0.000 0.424 195 M N 6.354 126.042 119.600 0.147 0.000 2.399 195 M HA -0.114 4.366 4.480 0.000 0.000 0.263 195 M C -0.973 175.355 176.300 0.046 0.000 1.067 195 M CA 2.226 57.585 55.300 0.099 0.000 1.084 195 M CB -0.589 32.059 32.600 0.081 0.000 1.252 195 M HN 0.387 nan 8.290 nan 0.000 0.454 196 P HA -0.122 nan 4.420 nan 0.000 0.219 196 P C 1.047 178.357 177.300 0.018 0.000 1.146 196 P CA 2.229 65.316 63.100 -0.021 0.000 0.808 196 P CB -0.721 30.952 31.700 -0.045 0.000 0.779 197 T N -4.255 110.347 114.554 0.080 0.000 3.148 197 T HA 0.078 4.428 4.350 0.000 0.000 0.253 197 T C 0.834 175.584 174.700 0.083 0.000 1.134 197 T CA -0.066 62.093 62.100 0.099 0.000 1.051 197 T CB -0.720 68.258 68.868 0.183 0.000 0.959 197 T HN -0.075 nan 8.240 nan 0.000 0.525 198 K N 0.625 121.067 120.400 0.069 0.000 3.071 198 K HA -0.125 4.195 4.320 0.000 0.000 0.265 198 K C -0.600 176.043 176.600 0.071 0.000 1.060 198 K CA 0.846 57.175 56.287 0.070 0.000 0.767 198 K CB -1.954 30.576 32.500 0.051 0.000 1.241 198 K HN 0.619 nan 8.250 nan 0.000 0.486 199 K N 0.176 120.608 120.400 0.053 0.000 2.318 199 K HA 0.617 4.938 4.320 0.000 0.000 0.249 199 K C 0.038 176.590 176.600 -0.080 0.000 0.942 199 K CA -0.864 55.366 56.287 -0.095 0.000 0.808 199 K CB 1.762 34.142 32.500 -0.199 0.000 1.189 199 K HN -0.040 nan 8.250 nan 0.000 0.428 200 L N 2.181 123.267 121.223 -0.228 0.000 2.333 200 L HA 0.483 4.823 4.340 0.000 0.000 0.280 200 L C -1.190 175.585 176.870 -0.158 0.000 1.004 200 L CA -0.810 53.966 54.840 -0.106 0.000 0.820 200 L CB 0.891 42.881 42.059 -0.116 0.000 1.247 200 L HN 0.501 nan 8.230 nan 0.000 0.416 201 W N 1.719 122.969 121.300 -0.084 0.000 2.578 201 W HA 0.610 5.270 4.660 0.000 0.000 0.346 201 W C 0.253 176.647 176.519 -0.208 0.000 1.075 201 W CA -0.306 56.973 57.345 -0.110 0.000 1.233 201 W CB 1.969 31.391 29.460 -0.063 0.000 1.358 201 W HN 0.451 nan 8.180 nan 0.000 0.574 202 S N 0.944 116.624 115.700 -0.033 0.000 2.599 202 S HA 0.816 5.286 4.470 0.000 0.000 0.287 202 S C -1.637 172.794 174.600 -0.283 0.000 1.105 202 S CA -0.816 57.277 58.200 -0.179 0.000 0.899 202 S CB 1.661 64.740 63.200 -0.203 0.000 1.100 202 S HN 0.378 nan 8.310 nan 0.000 0.482 203 Y N -0.495 119.712 120.300 -0.155 0.000 2.562 203 Y HA 0.473 5.023 4.550 -0.000 0.000 0.345 203 Y C -0.697 175.041 175.900 -0.269 0.000 1.045 203 Y CA -1.014 56.997 58.100 -0.148 0.000 1.028 203 Y CB 1.476 39.850 38.460 -0.144 0.000 1.297 203 Y HN 0.593 nan 8.280 nan 0.000 0.463 204 D N 2.379 122.749 120.400 -0.050 0.000 2.277 204 D HA 0.344 4.984 4.640 0.000 0.000 0.249 204 D C -0.390 175.824 176.300 -0.144 0.000 1.134 204 D CA 0.047 53.934 54.000 -0.187 0.000 0.863 204 D CB 1.433 42.170 40.800 -0.105 0.000 1.143 204 D HN 0.398 nan 8.370 nan 0.000 0.458 205 I N 3.229 123.668 120.570 -0.219 0.000 2.325 205 I HA 0.047 4.217 4.170 0.000 0.000 0.291 205 I C 1.482 177.575 176.117 -0.040 0.000 1.019 205 I CA -0.307 60.890 61.300 -0.172 0.000 1.302 205 I CB 0.957 38.789 38.000 -0.280 0.000 1.401 205 I HN 0.014 nan 8.210 nan 0.000 0.485 206 K N 4.488 124.896 120.400 0.012 0.000 2.353 206 K HA 0.390 4.710 4.320 0.000 0.000 0.195 206 K C 0.515 177.152 176.600 0.061 0.000 1.031 206 K CA -0.012 56.299 56.287 0.041 0.000 1.079 206 K CB 1.092 33.615 32.500 0.039 0.000 0.857 206 K HN 0.888 nan 8.250 nan 0.000 0.535 207 G N 1.176 110.031 108.800 0.092 0.000 2.324 207 G HA2 0.119 4.079 3.960 0.000 0.000 0.293 207 G HA3 0.119 4.079 3.960 0.000 0.000 0.293 207 G C -3.179 171.815 174.900 0.157 0.000 1.297 207 G CA -1.057 44.105 45.100 0.103 0.000 0.853 207 G HN -0.298 nan 8.290 nan 0.000 0.535 208 P HA 0.335 nan 4.420 nan 0.000 0.260 208 P C 0.744 178.037 177.300 -0.011 0.000 1.185 208 P CA 1.900 65.016 63.100 0.026 0.000 0.763 208 P CB 0.940 32.611 31.700 -0.049 0.000 0.776 209 A N 2.995 125.751 122.820 -0.107 0.000 2.829 209 A HA -0.275 4.045 4.320 0.000 0.000 0.267 209 A C 0.190 177.844 177.584 0.117 0.000 1.370 209 A CA 1.174 53.135 52.037 -0.126 0.000 0.900 209 A CB -2.283 16.603 19.000 -0.191 0.000 1.044 209 A HN 0.580 nan 8.150 nan 0.000 0.691 210 K N 0.349 120.885 120.400 0.227 0.000 2.449 210 K HA 0.628 4.948 4.320 0.000 0.000 0.257 210 K C -0.215 176.450 176.600 0.107 0.000 0.989 210 K CA -0.130 56.234 56.287 0.128 0.000 0.916 210 K CB 0.964 33.513 32.500 0.081 0.000 1.136 210 K HN 0.687 nan 8.250 nan 0.000 0.439 211 I N -0.546 120.048 120.570 0.040 0.000 2.569 211 I HA 0.536 4.706 4.170 0.000 0.000 0.296 211 I C -0.641 175.499 176.117 0.038 0.000 1.028 211 I CA -0.808 60.463 61.300 -0.047 0.000 1.082 211 I CB 1.967 39.782 38.000 -0.308 0.000 1.264 211 I HN 0.454 nan 8.210 nan 0.000 0.429 212 E N 2.701 122.958 120.200 0.095 0.000 2.456 212 E HA 0.403 4.753 4.350 0.000 0.000 0.276 212 E C -1.081 175.603 176.600 0.140 0.000 0.981 212 E CA -1.141 55.332 56.400 0.122 0.000 0.814 212 E CB 1.238 30.977 29.700 0.064 0.000 1.382 212 E HN 0.690 nan 8.360 nan 0.000 0.459 213 N N 1.533 120.292 118.700 0.100 0.000 2.727 213 N HA -0.180 4.560 4.740 0.000 0.000 0.251 213 N C -0.748 174.782 175.510 0.034 0.000 1.040 213 N CA 0.845 53.931 53.050 0.060 0.000 0.712 213 N CB -0.943 37.566 38.487 0.036 0.000 0.912 213 N HN 0.465 nan 8.380 nan 0.000 0.545 214 K N 1.133 121.553 120.400 0.032 0.000 2.451 214 K HA 0.118 4.438 4.320 0.000 0.000 0.280 214 K C -0.067 176.536 176.600 0.006 0.000 1.020 214 K CA 0.535 56.735 56.287 -0.146 0.000 1.008 214 K CB 0.511 32.946 32.500 -0.108 0.000 0.917 214 K HN 0.159 nan 8.250 nan 0.000 0.478 215 K N 1.949 122.365 120.400 0.026 0.000 2.575 215 K HA 0.248 4.568 4.320 0.000 0.000 0.279 215 K C -1.463 175.089 176.600 -0.081 0.000 0.969 215 K CA -1.008 55.300 56.287 0.035 0.000 0.868 215 K CB 1.991 34.488 32.500 -0.004 0.000 1.457 215 K HN 0.183 nan 8.250 nan 0.000 0.426 216 V N 2.017 121.704 119.914 -0.379 0.000 2.455 216 V HA 0.032 4.152 4.120 0.000 0.000 0.273 216 V C 0.094 175.990 176.094 -0.331 0.000 1.045 216 V CA 0.170 62.050 62.300 -0.701 0.000 0.976 216 V CB 0.573 31.906 31.823 -0.818 0.000 0.993 216 V HN 0.821 nan 8.190 nan 0.000 0.475 217 W N 5.049 126.074 121.300 -0.457 0.000 2.588 217 W HA 0.426 5.086 4.660 -0.001 0.000 0.277 217 W C 0.970 177.263 176.519 -0.377 0.000 1.221 217 W CA 0.806 57.954 57.345 -0.327 0.000 1.355 217 W CB 0.290 29.597 29.460 -0.255 0.000 1.083 217 W HN 0.631 nan 8.180 nan 0.000 0.581 218 G N -0.712 107.838 108.800 -0.417 0.000 2.690 218 G HA2 0.404 4.364 3.960 0.000 0.000 0.291 218 G HA3 0.404 4.364 3.960 0.000 0.000 0.291 218 G C -2.075 172.476 174.900 -0.581 0.000 1.403 218 G CA -0.755 43.992 45.100 -0.588 0.000 0.864 218 G HN 0.035 nan 8.290 nan 0.000 0.480 219 H N 0.809 119.914 119.070 0.058 0.000 2.505 219 H HA 0.332 4.888 4.556 -0.000 0.000 0.338 219 H C -0.342 175.133 175.328 0.245 0.000 1.057 219 H CA -0.489 55.609 56.048 0.083 0.000 1.202 219 H CB 2.061 31.837 29.762 0.024 0.000 1.466 219 H HN 0.165 nan 8.280 nan 0.000 0.499 220 I N 5.179 125.916 120.570 0.280 0.000 2.371 220 I HA 0.149 4.319 4.170 0.000 0.000 0.290 220 I C -1.986 174.243 176.117 0.187 0.000 1.028 220 I CA -2.271 59.196 61.300 0.278 0.000 1.345 220 I CB 0.722 38.854 38.000 0.221 0.000 1.407 220 I HN 0.237 nan 8.210 nan 0.000 0.501 221 P HA 0.293 nan 4.420 nan 0.000 0.269 221 P C 0.132 177.533 177.300 0.168 0.000 1.209 221 P CA 0.436 63.590 63.100 0.089 0.000 0.776 221 P CB 0.565 32.263 31.700 -0.004 0.000 0.876 222 G N 1.326 110.204 108.800 0.130 0.000 2.690 222 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 222 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 222 G C 0.152 175.094 174.900 0.071 0.000 1.277 222 G CA -0.123 45.106 45.100 0.215 0.000 0.799 222 G HN 0.704 nan 8.290 nan 0.000 0.613 223 T N -2.196 112.402 114.554 0.073 0.000 3.200 223 T HA 0.380 4.730 4.350 0.000 0.000 0.284 223 T C 0.825 175.497 174.700 -0.046 0.000 1.009 223 T CA 0.733 62.814 62.100 -0.032 0.000 0.907 223 T CB -0.293 68.581 68.868 0.010 0.000 1.120 223 T HN 1.440 nan 8.240 nan 0.000 0.534 224 H N 0.563 119.668 119.070 0.058 0.000 2.745 224 H HA 0.372 4.928 4.556 -0.000 0.000 0.373 224 H C 0.029 175.420 175.328 0.105 0.000 1.226 224 H CA -0.386 55.707 56.048 0.076 0.000 1.435 224 H CB 0.673 30.484 29.762 0.082 0.000 1.461 224 H HN 0.460 nan 8.280 nan 0.000 0.616 225 E N 0.521 120.828 120.200 0.179 0.000 2.366 225 E HA 0.345 4.695 4.350 0.000 0.000 0.266 225 E C 0.266 177.044 176.600 0.297 0.000 1.015 225 E CA 0.528 57.014 56.400 0.144 0.000 0.906 225 E CB -0.029 29.779 29.700 0.181 0.000 0.979 225 E HN 0.923 nan 8.360 nan 0.000 0.443 226 G N 2.386 111.241 108.800 0.090 0.000 2.301 226 G HA2 0.332 4.292 3.960 0.000 0.000 0.194 226 G HA3 0.332 4.292 3.960 0.000 0.000 0.194 226 G C 0.203 175.135 174.900 0.053 0.000 1.266 226 G CA -0.428 44.771 45.100 0.165 0.000 1.210 226 G HN 1.408 nan 8.290 nan 0.000 0.524 227 G N -1.456 107.490 108.800 0.244 0.000 2.278 227 G HA2 0.570 4.530 3.960 0.000 0.000 0.265 227 G HA3 0.570 4.530 3.960 0.000 0.000 0.265 227 G C 0.244 175.282 174.900 0.231 0.000 1.329 227 G CA 1.060 46.267 45.100 0.178 0.000 1.017 227 G HN 2.475 nan 8.290 nan 0.000 0.472 228 A N 0.017 122.942 122.820 0.176 0.000 2.548 228 A HA 0.505 4.825 4.320 0.000 0.000 0.247 228 A C 0.643 178.313 177.584 0.143 0.000 1.067 228 A CA 1.649 53.786 52.037 0.168 0.000 0.757 228 A CB 0.272 19.349 19.000 0.128 0.000 0.996 228 A HN 0.817 nan 8.150 nan 0.000 0.504 229 D N 1.723 122.218 120.400 0.158 0.000 3.435 229 D HA 0.386 5.026 4.640 0.000 0.000 0.209 229 D C 1.085 177.452 176.300 0.111 0.000 1.157 229 D CA 0.764 54.845 54.000 0.135 0.000 1.322 229 D CB 0.135 41.038 40.800 0.173 0.000 0.924 229 D HN 0.658 nan 8.370 nan 0.000 0.180 230 G N 0.201 109.074 108.800 0.121 0.000 2.539 230 G HA2 0.531 4.491 3.960 0.000 0.000 0.258 230 G HA3 0.531 4.491 3.960 0.000 0.000 0.258 230 G C 0.072 175.029 174.900 0.096 0.000 1.202 230 G CA -0.012 45.154 45.100 0.109 0.000 0.851 230 G HN 0.483 nan 8.290 nan 0.000 0.556 231 M N -0.364 119.280 119.600 0.073 0.000 2.644 231 M HA 0.734 5.214 4.480 0.000 0.000 0.273 231 M C -2.124 174.193 176.300 0.028 0.000 1.253 231 M CA -1.034 54.280 55.300 0.023 0.000 0.852 231 M CB 2.850 35.408 32.600 -0.070 0.000 1.708 231 M HN 0.340 nan 8.290 nan 0.000 0.471 232 D N 0.311 120.700 120.400 -0.018 0.000 2.685 232 D HA 0.502 5.142 4.640 0.000 0.000 0.236 232 D C -1.973 174.327 176.300 -0.000 0.000 1.233 232 D CA -0.206 53.827 54.000 0.055 0.000 0.760 232 D CB 2.211 43.164 40.800 0.255 0.000 1.410 232 D HN 0.514 nan 8.370 nan 0.000 0.439 233 F N 1.302 121.353 119.950 0.168 0.000 2.377 233 F HA 0.248 4.775 4.527 0.000 0.000 0.328 233 F C 1.177 177.022 175.800 0.074 0.000 1.094 233 F CA -0.405 57.679 58.000 0.140 0.000 1.093 233 F CB 0.924 39.973 39.000 0.082 0.000 1.214 233 F HN 0.156 nan 8.300 nan 0.000 0.518 234 D N -0.163 120.429 120.400 0.319 0.000 2.529 234 D HA 0.130 4.770 4.640 0.000 0.000 0.273 234 D C 0.549 176.890 176.300 0.069 0.000 1.197 234 D CA -0.560 53.471 54.000 0.050 0.000 1.070 234 D CB 0.089 41.144 40.800 0.425 0.000 1.134 234 D HN 0.708 nan 8.370 nan 0.000 0.590 235 E N -1.241 118.956 120.200 -0.006 0.000 2.472 235 E HA -0.129 4.221 4.350 0.000 0.000 0.200 235 E C -0.106 176.530 176.600 0.060 0.000 1.046 235 E CA 0.658 57.067 56.400 0.015 0.000 0.871 235 E CB -0.254 29.434 29.700 -0.020 0.000 0.806 235 E HN 0.258 nan 8.360 nan 0.000 0.533 236 D N 0.569 121.039 120.400 0.118 0.000 2.363 236 D HA 0.067 4.707 4.640 0.000 0.000 0.214 236 D C -0.304 176.093 176.300 0.161 0.000 1.093 236 D CA -0.104 53.968 54.000 0.120 0.000 0.837 236 D CB 0.202 41.080 40.800 0.131 0.000 0.948 236 D HN 0.031 nan 8.370 nan 0.000 0.507 237 N N 0.606 119.418 118.700 0.188 0.000 2.776 237 N HA -0.197 4.543 4.740 0.000 0.000 0.250 237 N C -0.844 174.977 175.510 0.518 0.000 1.112 237 N CA 0.394 53.584 53.050 0.232 0.000 0.733 237 N CB -2.040 36.446 38.487 -0.002 0.000 1.097 237 N HN 0.402 nan 8.380 nan 0.000 0.558 238 N N 0.319 119.319 118.700 0.500 0.000 2.514 238 N HA 0.355 5.095 4.740 0.000 0.000 0.277 238 N C -0.105 175.711 175.510 0.510 0.000 1.126 238 N CA -0.467 52.885 53.050 0.503 0.000 0.978 238 N CB 0.964 39.740 38.487 0.481 0.000 1.106 238 N HN 0.121 nan 8.380 nan 0.000 0.461 239 L N 3.478 124.953 121.223 0.419 0.000 2.265 239 L HA 0.420 4.760 4.340 0.000 0.000 0.289 239 L C -1.483 175.488 176.870 0.167 0.000 1.033 239 L CA -0.472 54.395 54.840 0.046 0.000 0.814 239 L CB 0.594 42.580 42.059 -0.123 0.000 1.203 239 L HN 0.405 nan 8.230 nan 0.000 0.423 240 L N 6.196 127.451 121.223 0.054 0.000 2.275 240 L HA 0.577 4.917 4.340 0.000 0.000 0.288 240 L C -0.534 176.376 176.870 0.067 0.000 1.046 240 L CA -0.102 54.759 54.840 0.035 0.000 0.805 240 L CB 1.673 43.675 42.059 -0.094 0.000 1.193 240 L HN 0.317 nan 8.230 nan 0.000 0.426 241 V N 2.559 122.556 119.914 0.138 0.000 2.531 241 V HA 0.661 4.781 4.120 0.000 0.000 0.301 241 V C 0.185 176.371 176.094 0.154 0.000 1.034 241 V CA -1.082 61.311 62.300 0.155 0.000 0.865 241 V CB 1.687 33.657 31.823 0.245 0.000 0.995 241 V HN 0.826 nan 8.190 nan 0.000 0.424 242 A N 3.532 126.441 122.820 0.148 0.000 2.451 242 A HA 0.288 4.608 4.320 0.000 0.000 0.266 242 A C 0.391 178.096 177.584 0.200 0.000 1.119 242 A CA 0.030 52.165 52.037 0.163 0.000 0.786 242 A CB -0.377 18.726 19.000 0.172 0.000 1.061 242 A HN 0.943 nan 8.150 nan 0.000 0.503 243 N N 2.952 121.769 118.700 0.196 0.000 2.949 243 N HA 0.140 4.880 4.740 0.000 0.000 0.243 243 N C -0.571 175.111 175.510 0.288 0.000 1.113 243 N CA -0.550 52.653 53.050 0.255 0.000 0.980 243 N CB 0.181 38.799 38.487 0.218 0.000 1.256 243 N HN 0.764 nan 8.380 nan 0.000 0.508 244 W N 3.605 124.984 121.300 0.131 0.000 2.385 244 W HA 0.099 4.759 4.660 -0.000 0.000 0.336 244 W C 1.336 177.952 176.519 0.161 0.000 1.351 244 W CA 1.767 59.175 57.345 0.104 0.000 1.295 244 W CB 0.301 29.809 29.460 0.080 0.000 1.239 244 W HN 0.730 nan 8.180 nan 0.000 0.565 245 G N 2.380 111.116 108.800 -0.107 0.000 2.195 245 G HA2 -0.377 3.583 3.960 0.000 0.000 0.246 245 G HA3 -0.377 3.583 3.960 0.000 0.000 0.246 245 G C 0.948 175.594 174.900 -0.423 0.000 0.984 245 G CA 0.614 45.647 45.100 -0.112 0.000 0.633 245 G HN 1.114 nan 8.290 nan 0.000 0.525 246 S N -1.074 114.343 115.700 -0.471 0.000 2.512 246 S HA 0.483 4.953 4.470 0.000 0.000 0.216 246 S C 1.453 175.971 174.600 -0.136 0.000 1.006 246 S CA 1.246 59.152 58.200 -0.490 0.000 0.915 246 S CB 0.192 63.166 63.200 -0.375 0.000 0.824 246 S HN 1.501 nan 8.310 nan 0.000 0.497 247 S N 0.344 115.912 115.700 -0.221 0.000 3.361 247 S HA -0.146 4.324 4.470 0.000 0.000 0.288 247 S C -0.413 173.853 174.600 -0.558 0.000 1.269 247 S CA 1.162 59.133 58.200 -0.382 0.000 0.976 247 S CB -1.861 61.089 63.200 -0.416 0.000 1.162 247 S HN 0.928 nan 8.310 nan 0.000 0.643 248 H N -1.029 117.897 119.070 -0.240 0.000 2.865 248 H HA 0.740 5.296 4.556 0.000 0.000 0.372 248 H C -0.205 175.058 175.328 -0.110 0.000 1.173 248 H CA -0.591 55.338 56.048 -0.197 0.000 1.147 248 H CB 0.898 30.568 29.762 -0.152 0.000 1.805 248 H HN 0.204 nan 8.280 nan 0.000 0.553 249 I N 2.311 122.894 120.570 0.021 0.000 2.362 249 I HA 0.191 4.361 4.170 0.000 0.000 0.289 249 I C -0.444 175.685 176.117 0.020 0.000 0.994 249 I CA -0.780 60.537 61.300 0.029 0.000 1.158 249 I CB 1.254 39.247 38.000 -0.011 0.000 1.315 249 I HN 0.428 nan 8.210 nan 0.000 0.451 250 E N 5.971 126.200 120.200 0.050 0.000 2.313 250 E HA 0.409 4.759 4.350 0.000 0.000 0.272 250 E C -0.798 175.783 176.600 -0.033 0.000 1.038 250 E CA -0.585 55.794 56.400 -0.035 0.000 0.863 250 E CB 2.428 32.114 29.700 -0.023 0.000 1.060 250 E HN 0.181 nan 8.360 nan 0.000 0.402 251 V N 3.594 123.422 119.914 -0.143 0.000 2.376 251 V HA 0.331 4.451 4.120 0.000 0.000 0.287 251 V C -0.692 175.361 176.094 -0.069 0.000 1.015 251 V CA -0.643 61.650 62.300 -0.011 0.000 0.834 251 V CB 0.149 32.009 31.823 0.063 0.000 1.001 251 V HN 0.448 nan 8.190 nan 0.000 0.428 252 F N 2.146 122.188 119.950 0.154 0.000 2.458 252 F HA 0.761 5.288 4.527 -0.001 0.000 0.330 252 F C 1.128 177.068 175.800 0.233 0.000 1.082 252 F CA -0.317 57.773 58.000 0.151 0.000 0.995 252 F CB 1.593 40.703 39.000 0.183 0.000 1.170 252 F HN 0.575 nan 8.300 nan 0.000 0.478 253 G N 1.688 110.687 108.800 0.333 0.000 2.616 253 G HA2 0.309 4.270 3.960 0.000 0.000 0.268 253 G HA3 0.309 4.270 3.960 0.000 0.000 0.268 253 G C -2.045 173.104 174.900 0.414 0.000 1.213 253 G CA -1.224 44.057 45.100 0.302 0.000 0.926 253 G HN 0.434 nan 8.290 nan 0.000 0.523 254 P HA -0.056 nan 4.420 nan 0.000 0.218 254 P C 0.909 178.530 177.300 0.536 0.000 1.148 254 P CA 1.062 64.446 63.100 0.474 0.000 0.822 254 P CB 0.277 32.147 31.700 0.284 0.000 0.784 255 D N -1.551 119.005 120.400 0.260 0.000 2.340 255 D HA 0.127 4.768 4.640 0.000 0.000 0.220 255 D C 1.501 177.567 176.300 -0.390 0.000 1.039 255 D CA 0.921 54.977 54.000 0.094 0.000 0.866 255 D CB 0.021 40.844 40.800 0.038 0.000 0.913 255 D HN 0.085 nan 8.370 nan 0.000 0.523 256 G N 0.647 108.986 108.800 -0.769 0.000 2.528 256 G HA2 -0.062 3.899 3.960 0.000 0.000 0.262 256 G HA3 -0.062 3.899 3.960 0.000 0.000 0.262 256 G C 0.752 175.282 174.900 -0.616 0.000 1.200 256 G CA 0.072 44.143 45.100 -1.715 0.000 0.951 256 G HN 0.910 nan 8.290 nan 0.000 0.566 257 G N -1.947 106.526 108.800 -0.545 0.000 2.650 257 G HA2 0.079 4.039 3.960 0.000 0.000 0.264 257 G HA3 0.079 4.039 3.960 0.000 0.000 0.264 257 G C 0.089 175.063 174.900 0.124 0.000 1.263 257 G CA 1.117 46.135 45.100 -0.136 0.000 0.960 257 G HN 1.605 nan 8.290 nan 0.000 0.548 258 Q N 1.475 121.330 119.800 0.092 0.000 2.257 258 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 258 Q C -2.428 173.475 176.000 -0.161 0.000 0.997 258 Q CA -1.644 54.193 55.803 0.056 0.000 0.873 258 Q CB 1.393 30.125 28.738 -0.010 0.000 1.312 258 Q HN 0.336 nan 8.270 nan 0.000 0.450 259 P HA -0.048 nan 4.420 nan 0.000 0.267 259 P C 0.214 177.327 177.300 -0.312 0.000 1.200 259 P CA 0.320 62.945 63.100 -0.793 0.000 0.772 259 P CB 0.463 31.716 31.700 -0.746 0.000 0.855 260 K N 2.266 122.547 120.400 -0.198 0.000 2.367 260 K HA 0.296 4.616 4.320 0.000 0.000 0.194 260 K C 0.447 177.031 176.600 -0.025 0.000 1.027 260 K CA 0.264 56.514 56.287 -0.062 0.000 1.075 260 K CB 0.427 32.935 32.500 0.014 0.000 0.845 260 K HN 0.382 nan 8.250 nan 0.000 0.529 261 M N 0.723 120.294 119.600 -0.048 0.000 2.562 261 M HA 0.339 4.819 4.480 0.000 0.000 0.281 261 M C -2.008 174.274 176.300 -0.030 0.000 1.195 261 M CA -0.589 54.721 55.300 0.016 0.000 0.888 261 M CB 2.132 34.823 32.600 0.151 0.000 1.731 261 M HN -0.042 nan 8.290 nan 0.000 0.493 262 R N 3.115 123.614 120.500 -0.001 0.000 2.686 262 R HA 0.732 5.072 4.340 0.000 0.000 0.286 262 R C -1.446 174.900 176.300 0.077 0.000 0.969 262 R CA -0.806 55.296 56.100 0.004 0.000 0.898 262 R CB 2.254 32.520 30.300 -0.058 0.000 1.183 262 R HN 0.644 nan 8.270 nan 0.000 0.456 263 I N 2.517 123.119 120.570 0.053 0.000 2.382 263 I HA 0.296 4.466 4.170 0.000 0.000 0.285 263 I C -0.003 176.024 176.117 -0.149 0.000 1.007 263 I CA -0.888 60.393 61.300 -0.033 0.000 1.142 263 I CB 1.484 39.401 38.000 -0.138 0.000 1.289 263 I HN 0.289 nan 8.210 nan 0.000 0.453 264 R N 5.587 125.949 120.500 -0.230 0.000 2.401 264 R HA 0.335 4.675 4.340 0.000 0.000 0.299 264 R C -1.099 174.771 176.300 -0.716 0.000 1.064 264 R CA 0.129 55.858 56.100 -0.618 0.000 1.000 264 R CB 0.252 30.280 30.300 -0.452 0.000 0.973 264 R HN 0.656 nan 8.270 nan 0.000 0.438 265 C N 6.576 125.263 119.300 -1.023 0.000 2.358 265 C HA 0.495 4.955 4.460 0.000 0.000 0.354 265 C C -1.370 172.666 174.990 -1.589 0.000 1.183 265 C CA -1.252 56.768 59.018 -1.664 0.000 2.150 265 C CB 1.915 28.492 27.740 -1.939 0.000 2.361 265 C HN 0.775 nan 8.230 nan 0.000 0.535 266 P HA 0.150 nan 4.420 nan 0.000 0.255 266 P C -0.785 176.000 177.300 -0.858 0.000 1.427 266 P CA 0.525 62.943 63.100 -1.137 0.000 0.863 266 P CB -0.343 30.770 31.700 -0.979 0.000 1.444 267 F N -3.439 116.117 119.950 -0.657 0.000 2.678 267 F HA 0.472 4.999 4.527 0.000 0.000 0.308 267 F C 0.850 176.390 175.800 -0.433 0.000 1.118 267 F CA -1.290 56.431 58.000 -0.464 0.000 0.959 267 F CB 0.520 39.257 39.000 -0.438 0.000 1.305 267 F HN -0.385 nan 8.300 nan 0.000 0.443 268 E N 0.094 120.211 120.200 -0.138 0.000 2.299 268 E HA 0.031 4.381 4.350 0.000 0.000 0.193 268 E C -0.219 176.184 176.600 -0.328 0.000 0.998 268 E CA 0.723 56.973 56.400 -0.251 0.000 0.851 268 E CB 0.105 29.652 29.700 -0.256 0.000 0.795 268 E HN 0.496 nan 8.360 nan 0.000 0.492 269 K N 1.944 122.146 120.400 -0.331 0.000 2.724 269 K HA 0.203 4.524 4.320 0.000 0.000 0.198 269 K C -2.597 173.783 176.600 -0.367 0.000 1.099 269 K CA -1.618 54.250 56.287 -0.699 0.000 1.025 269 K CB 1.096 32.893 32.500 -1.172 0.000 1.509 269 K HN -0.011 nan 8.250 nan 0.000 0.564 270 P HA -0.037 nan 4.420 nan 0.000 0.271 270 P C 0.229 177.569 177.300 0.067 0.000 1.220 270 P CA 0.191 63.344 63.100 0.089 0.000 0.768 270 P CB 1.711 33.552 31.700 0.234 0.000 0.848 271 S N 1.914 117.609 115.700 -0.008 0.000 2.545 271 S HA 0.153 4.623 4.470 0.000 0.000 0.232 271 S C 0.740 175.399 174.600 0.097 0.000 1.070 271 S CA 0.125 58.334 58.200 0.014 0.000 0.923 271 S CB 0.003 62.960 63.200 -0.406 0.000 0.806 271 S HN 0.486 nan 8.310 nan 0.000 0.506 272 N N -0.016 118.754 118.700 0.117 0.000 3.116 272 N HA 0.605 5.345 4.740 0.000 0.000 0.244 272 N C -2.162 173.474 175.510 0.210 0.000 1.485 272 N CA -0.439 52.707 53.050 0.160 0.000 0.884 272 N CB 1.872 40.450 38.487 0.151 0.000 1.415 272 N HN 0.361 nan 8.380 nan 0.000 0.524 273 L N -1.135 120.230 121.223 0.236 0.000 2.600 273 L HA 0.779 5.119 4.340 0.000 0.000 0.257 273 L C -1.184 175.909 176.870 0.372 0.000 1.048 273 L CA -0.639 54.364 54.840 0.271 0.000 0.869 273 L CB 1.947 44.112 42.059 0.177 0.000 1.482 273 L HN 0.692 nan 8.230 nan 0.000 0.408 274 H N -0.718 118.490 119.070 0.231 0.000 3.140 274 H HA 0.631 5.187 4.556 0.001 0.000 0.336 274 H C -1.840 173.703 175.328 0.358 0.000 1.142 274 H CA -0.407 55.844 56.048 0.338 0.000 1.308 274 H CB 1.169 31.178 29.762 0.411 0.000 1.970 274 H HN 0.573 nan 8.280 nan 0.000 0.521 275 F N 2.640 122.660 119.950 0.117 0.000 2.389 275 F HA 0.252 4.779 4.527 0.001 0.000 0.337 275 F C 0.799 176.773 175.800 0.291 0.000 1.112 275 F CA -0.125 57.981 58.000 0.177 0.000 1.192 275 F CB 0.814 39.849 39.000 0.058 0.000 1.185 275 F HN 0.328 nan 8.300 nan 0.000 0.552 276 K N 4.688 125.326 120.400 0.397 0.000 2.258 276 K HA 0.330 4.650 4.320 0.000 0.000 0.284 276 K C -2.615 173.927 176.600 -0.096 0.000 1.051 276 K CA -1.794 54.403 56.287 -0.149 0.000 0.923 276 K CB 0.797 33.232 32.500 -0.108 0.000 1.046 276 K HN 0.176 nan 8.250 nan 0.000 0.474 277 P HA -0.124 nan 4.420 nan 0.000 0.264 277 P C -0.844 176.419 177.300 -0.062 0.000 1.179 277 P CA 0.633 63.688 63.100 -0.074 0.000 0.763 277 P CB 0.432 32.083 31.700 -0.082 0.000 0.806 278 Q N -1.865 117.921 119.800 -0.023 0.000 2.481 278 Q HA -0.187 4.153 4.340 0.000 0.000 0.258 278 Q C 0.280 176.281 176.000 0.002 0.000 0.961 278 Q CA 1.881 57.673 55.803 -0.017 0.000 1.121 278 Q CB -2.739 25.983 28.738 -0.027 0.000 1.503 278 Q HN 0.769 nan 8.270 nan 0.000 0.544 279 T N -4.568 110.008 114.554 0.037 0.000 2.812 279 T HA 0.623 4.973 4.350 0.000 0.000 0.294 279 T C 0.416 175.207 174.700 0.152 0.000 1.159 279 T CA -0.896 61.244 62.100 0.066 0.000 1.008 279 T CB 1.673 70.574 68.868 0.055 0.000 1.289 279 T HN 0.036 nan 8.240 nan 0.000 0.514 280 K N 0.387 120.870 120.400 0.139 0.000 2.372 280 K HA 0.219 4.539 4.320 0.000 0.000 0.200 280 K C -0.041 176.644 176.600 0.143 0.000 1.022 280 K CA -0.189 56.233 56.287 0.226 0.000 1.125 280 K CB 0.364 32.934 32.500 0.117 0.000 0.855 280 K HN 0.559 nan 8.250 nan 0.000 0.524 281 T N 2.130 116.722 114.554 0.064 0.000 2.814 281 T HA 0.288 4.638 4.350 0.000 0.000 0.297 281 T C 0.180 174.747 174.700 -0.221 0.000 0.956 281 T CA 0.034 62.057 62.100 -0.128 0.000 1.123 281 T CB 0.819 69.657 68.868 -0.050 0.000 0.902 281 T HN 0.056 nan 8.240 nan 0.000 0.528 282 I N 3.516 123.711 120.570 -0.626 0.000 2.406 282 I HA 0.387 4.557 4.170 0.000 0.000 0.290 282 I C -0.647 175.244 176.117 -0.378 0.000 0.999 282 I CA -0.817 60.096 61.300 -0.645 0.000 1.124 282 I CB 1.264 38.580 38.000 -1.140 0.000 1.289 282 I HN 0.477 nan 8.210 nan 0.000 0.441 283 F N 5.612 125.547 119.950 -0.025 0.000 2.394 283 F HA 0.474 5.001 4.527 -0.000 0.000 0.340 283 F C 0.173 176.119 175.800 0.244 0.000 1.105 283 F CA -0.523 57.551 58.000 0.123 0.000 1.124 283 F CB 1.515 40.554 39.000 0.065 0.000 1.145 283 F HN 0.006 nan 8.300 nan 0.000 0.505 284 V N 2.012 122.194 119.914 0.447 0.000 2.540 284 V HA 0.483 4.603 4.120 0.000 0.000 0.302 284 V C -0.264 176.056 176.094 0.378 0.000 1.035 284 V CA -0.957 61.601 62.300 0.431 0.000 0.873 284 V CB 1.985 34.135 31.823 0.545 0.000 0.992 284 V HN 0.830 nan 8.190 nan 0.000 0.428 285 T N 1.513 116.222 114.554 0.259 0.000 2.902 285 T HA 0.862 5.213 4.350 0.000 0.000 0.283 285 T C -0.628 174.067 174.700 -0.008 0.000 1.009 285 T CA -0.709 61.492 62.100 0.168 0.000 1.051 285 T CB 1.865 70.834 68.868 0.167 0.000 0.999 285 T HN 0.880 nan 8.240 nan 0.000 0.474 286 E N -0.057 120.085 120.200 -0.097 0.000 2.390 286 E HA 0.374 4.724 4.350 0.000 0.000 0.277 286 E C -0.757 175.834 176.600 -0.016 0.000 0.939 286 E CA -1.071 55.150 56.400 -0.298 0.000 0.769 286 E CB 0.885 29.979 29.700 -1.010 0.000 1.251 286 E HN 0.744 nan 8.360 nan 0.000 0.450 287 H N 0.088 119.119 119.070 -0.064 0.000 2.586 287 H HA 0.141 4.697 4.556 0.000 0.000 0.273 287 H C 0.935 176.240 175.328 -0.039 0.000 0.997 287 H CA 0.194 56.261 56.048 0.032 0.000 1.177 287 H CB 0.795 30.721 29.762 0.274 0.000 1.471 287 H HN 0.730 nan 8.280 nan 0.000 0.538 288 E N 1.528 121.719 120.200 -0.014 0.000 2.051 288 E HA -0.106 4.244 4.350 0.000 0.000 0.189 288 E C 0.724 177.344 176.600 0.035 0.000 0.979 288 E CA 1.038 57.426 56.400 -0.021 0.000 0.803 288 E CB 0.281 29.958 29.700 -0.038 0.000 0.761 288 E HN 0.475 nan 8.360 nan 0.000 0.451 289 N N 0.309 119.040 118.700 0.052 0.000 2.184 289 N HA 0.100 4.840 4.740 0.000 0.000 0.206 289 N C -0.900 174.651 175.510 0.068 0.000 1.151 289 N CA -0.053 53.045 53.050 0.080 0.000 0.878 289 N CB 0.761 39.337 38.487 0.150 0.000 1.014 289 N HN 0.034 nan 8.380 nan 0.000 0.512 290 N N 0.618 119.367 118.700 0.081 0.000 2.671 290 N HA -0.186 4.554 4.740 0.000 0.000 0.261 290 N C -1.042 174.508 175.510 0.067 0.000 1.053 290 N CA 0.995 54.099 53.050 0.090 0.000 0.732 290 N CB -1.024 37.494 38.487 0.052 0.000 0.887 290 N HN 0.443 nan 8.380 nan 0.000 0.546 291 A N -1.111 121.754 122.820 0.076 0.000 2.567 291 A HA 0.851 5.171 4.320 0.000 0.000 0.289 291 A C -0.633 177.010 177.584 0.099 0.000 1.177 291 A CA -0.513 51.544 52.037 0.034 0.000 0.694 291 A CB 1.807 20.766 19.000 -0.069 0.000 1.292 291 A HN 0.056 nan 8.150 nan 0.000 0.425 292 V N -0.539 119.407 119.914 0.053 0.000 2.656 292 V HA 0.652 4.773 4.120 0.000 0.000 0.307 292 V C -1.109 175.080 176.094 0.158 0.000 1.051 292 V CA -0.291 62.148 62.300 0.231 0.000 0.893 292 V CB 1.385 33.394 31.823 0.309 0.000 0.999 292 V HN 0.904 nan 8.190 nan 0.000 0.426 293 W N 2.349 123.772 121.300 0.205 0.000 3.055 293 W HA 0.828 5.488 4.660 0.000 0.000 0.340 293 W C -0.351 176.224 176.519 0.094 0.000 1.180 293 W CA -0.929 56.555 57.345 0.231 0.000 1.077 293 W CB 1.365 31.108 29.460 0.471 0.000 1.479 293 W HN 0.550 nan 8.180 nan 0.000 0.593 294 K N 0.482 121.036 120.400 0.256 0.000 2.551 294 K HA 0.805 5.125 4.320 0.000 0.000 0.269 294 K C -1.514 175.014 176.600 -0.120 0.000 0.949 294 K CA -0.758 55.393 56.287 -0.227 0.000 0.849 294 K CB 2.608 34.596 32.500 -0.853 0.000 1.411 294 K HN 0.499 nan 8.250 nan 0.000 0.432 295 F N -1.416 118.249 119.950 -0.476 0.000 2.686 295 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 295 F C -1.470 174.159 175.800 -0.286 0.000 1.128 295 F CA -1.057 56.639 58.000 -0.507 0.000 0.946 295 F CB 1.467 39.837 39.000 -1.050 0.000 1.336 295 F HN 0.345 nan 8.300 nan 0.000 0.457 296 E N 2.269 122.370 120.200 -0.164 0.000 2.174 296 E HA 0.077 4.427 4.350 0.000 0.000 0.282 296 E C -1.195 175.439 176.600 0.058 0.000 0.992 296 E CA -0.256 56.066 56.400 -0.129 0.000 0.803 296 E CB 1.711 31.400 29.700 -0.019 0.000 1.090 296 E HN 0.828 nan 8.360 nan 0.000 0.396 297 W N 3.110 124.267 121.300 -0.237 0.000 2.260 297 W HA 0.065 4.726 4.660 0.001 0.000 0.366 297 W C 0.750 177.311 176.519 0.070 0.000 1.315 297 W CA -0.522 56.812 57.345 -0.017 0.000 1.458 297 W CB 0.915 30.375 29.460 0.001 0.000 1.255 297 W HN 0.494 nan 8.180 nan 0.000 0.671 298 Q N 0.770 119.978 119.800 -0.986 0.000 2.437 298 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 298 Q C 0.105 175.782 176.000 -0.537 0.000 0.972 298 Q CA 1.076 56.372 55.803 -0.844 0.000 0.903 298 Q CB 0.114 28.172 28.738 -1.133 0.000 0.967 298 Q HN 0.342 nan 8.270 nan 0.000 0.486 299 R N -1.699 118.543 120.500 -0.429 0.000 2.752 299 R HA 0.300 4.640 4.340 0.000 0.000 0.277 299 R C -1.415 174.973 176.300 0.145 0.000 1.024 299 R CA -0.983 55.060 56.100 -0.094 0.000 0.866 299 R CB 0.388 30.628 30.300 -0.101 0.000 1.278 299 R HN -0.227 nan 8.270 nan 0.000 0.473 300 N N -0.649 118.084 118.700 0.053 0.000 2.415 300 N HA 0.284 5.024 4.740 0.000 0.000 0.248 300 N C -0.002 175.321 175.510 -0.312 0.000 1.271 300 N CA 0.937 53.984 53.050 -0.006 0.000 0.913 300 N CB 0.633 39.098 38.487 -0.036 0.000 1.129 300 N HN 0.685 nan 8.380 nan 0.000 0.444 301 G N -0.325 107.983 108.800 -0.820 0.000 2.547 301 G HA2 0.305 4.265 3.960 0.000 0.000 0.291 301 G HA3 0.305 4.265 3.960 0.000 0.000 0.291 301 G C -0.321 174.273 174.900 -0.510 0.000 1.211 301 G CA -0.254 43.908 45.100 -1.564 0.000 0.950 301 G HN 0.433 nan 8.290 nan 0.000 0.504 302 K N 0.361 120.585 120.400 -0.293 0.000 2.298 302 K HA 0.208 4.529 4.320 0.000 0.000 0.280 302 K C 0.497 177.121 176.600 0.039 0.000 1.032 302 K CA -0.169 56.104 56.287 -0.024 0.000 0.958 302 K CB 0.474 33.042 32.500 0.113 0.000 0.978 302 K HN 0.339 nan 8.250 nan 0.000 0.472 303 K N 3.447 123.900 120.400 0.087 0.000 2.489 303 K HA -0.033 4.287 4.320 0.000 0.000 0.278 303 K C 0.187 176.944 176.600 0.260 0.000 1.000 303 K CA 0.108 56.464 56.287 0.113 0.000 1.012 303 K CB 0.411 32.929 32.500 0.031 0.000 0.903 303 K HN 0.547 nan 8.250 nan 0.000 0.485 304 Q N 1.490 121.436 119.800 0.242 0.000 2.317 304 Q HA -0.028 4.312 4.340 0.000 0.000 0.229 304 Q C 0.873 177.092 176.000 0.365 0.000 0.984 304 Q CA -0.020 56.000 55.803 0.362 0.000 0.911 304 Q CB 0.304 29.265 28.738 0.372 0.000 1.217 304 Q HN 0.610 nan 8.270 nan 0.000 0.501 305 Y N 0.905 121.395 120.300 0.317 0.000 2.228 305 Y HA -0.321 4.229 4.550 -0.000 0.000 0.285 305 Y C 2.207 178.109 175.900 0.002 0.000 1.178 305 Y CA 1.634 59.829 58.100 0.158 0.000 1.202 305 Y CB -0.461 38.064 38.460 0.108 0.000 0.974 305 Y HN 0.782 nan 8.280 nan 0.000 0.527 306 c N 1.101 119.731 118.600 0.050 0.000 2.396 306 c HA -0.240 4.331 4.570 0.000 0.000 0.277 306 c C 2.236 176.264 174.090 -0.104 0.000 1.231 306 c CA 2.116 58.422 56.329 -0.040 0.000 1.775 306 c CB -1.176 41.440 42.510 0.177 0.000 2.036 306 c HN 0.720 nan 8.230 nan 0.000 0.484 307 E N -0.151 120.011 120.200 -0.063 0.000 2.474 307 E HA 0.072 4.422 4.350 0.000 0.000 0.195 307 E C 0.888 177.378 176.600 -0.182 0.000 1.039 307 E CA 0.276 56.623 56.400 -0.089 0.000 0.881 307 E CB 0.188 29.870 29.700 -0.030 0.000 0.970 307 E HN 0.807 nan 8.360 nan 0.000 0.486 308 T N -1.217 113.165 114.554 -0.286 0.000 2.788 308 T HA 0.416 4.766 4.350 0.000 0.000 0.280 308 T C 0.235 174.741 174.700 -0.322 0.000 0.984 308 T CA -0.717 61.166 62.100 -0.362 0.000 0.972 308 T CB 0.906 69.477 68.868 -0.495 0.000 1.039 308 T HN -0.042 nan 8.240 nan 0.000 0.530 309 L N 1.533 122.571 121.223 -0.308 0.000 2.265 309 L HA 0.436 4.776 4.340 0.000 0.000 0.289 309 L C 1.701 178.370 176.870 -0.335 0.000 1.033 309 L CA -0.849 53.819 54.840 -0.287 0.000 0.814 309 L CB 1.368 43.266 42.059 -0.269 0.000 1.203 309 L HN 0.856 nan 8.230 nan 0.000 0.423 310 K N 2.723 122.854 120.400 -0.448 0.000 2.097 310 K HA -0.083 4.237 4.320 0.000 0.000 0.206 310 K C 0.911 177.103 176.600 -0.680 0.000 1.049 310 K CA 1.764 57.664 56.287 -0.645 0.000 0.933 310 K CB 0.133 32.050 32.500 -0.971 0.000 0.717 310 K HN 0.508 nan 8.250 nan 0.000 0.442 311 F N 0.199 120.073 119.950 -0.128 0.000 2.653 311 F HA 0.338 4.865 4.527 -0.000 0.000 0.304 311 F C 0.965 176.620 175.800 -0.241 0.000 1.092 311 F CA 0.150 58.083 58.000 -0.111 0.000 1.279 311 F CB 0.651 39.673 39.000 0.036 0.000 1.044 311 F HN 0.200 nan 8.300 nan 0.000 0.564 312 G N 1.134 109.817 108.800 -0.196 0.000 2.698 312 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 312 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 312 G C -0.572 174.083 174.900 -0.408 0.000 1.345 312 G CA -0.904 44.059 45.100 -0.227 0.000 0.871 312 G HN 0.109 nan 8.290 nan 0.000 0.540 313 I N 1.251 121.648 120.570 -0.288 0.000 2.337 313 I HA 0.351 4.521 4.170 0.000 0.000 0.291 313 I C 0.761 176.748 176.117 -0.217 0.000 1.046 313 I CA -0.493 60.639 61.300 -0.282 0.000 1.324 313 I CB 0.227 38.148 38.000 -0.132 0.000 1.409 313 I HN 0.315 nan 8.210 nan 0.000 0.494 314 F N 0.000 119.962 119.950 0.020 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.007 58.000 0.011 0.000 1.383 314 F CB 0.000 39.002 39.000 0.003 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574