REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hli_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPDVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.092 176.117 -0.042 0.000 1.063 3 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 3 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 4 P HA 0.258 nan 4.420 nan 0.000 0.268 4 P C -0.807 176.497 177.300 0.006 0.000 1.204 4 P CA -0.105 62.993 63.100 -0.003 0.000 0.768 4 P CB 1.542 33.250 31.700 0.013 0.000 0.842 5 V N 4.690 124.611 119.914 0.011 0.000 2.448 5 V HA 0.409 4.529 4.120 0.001 0.000 0.295 5 V C 0.601 176.717 176.094 0.036 0.000 1.025 5 V CA -0.689 61.629 62.300 0.032 0.000 0.859 5 V CB 1.330 33.175 31.823 0.036 0.000 0.988 5 V HN 0.519 nan 8.190 nan 0.000 0.431 6 I N 1.016 121.616 120.570 0.051 0.000 2.797 6 I HA 0.787 4.957 4.170 0.001 0.000 0.307 6 I C -0.387 175.733 176.117 0.004 0.000 1.033 6 I CA -0.614 60.711 61.300 0.043 0.000 1.071 6 I CB 2.265 40.320 38.000 0.090 0.000 1.255 6 I HN 0.662 nan 8.210 nan 0.000 0.445 7 E N 5.274 125.470 120.200 -0.007 0.000 2.675 7 E HA 0.444 4.795 4.350 0.001 0.000 0.236 7 E C -2.510 174.100 176.600 0.017 0.000 1.059 7 E CA -1.775 54.604 56.400 -0.036 0.000 0.775 7 E CB 1.061 30.715 29.700 -0.077 0.000 1.356 7 E HN 0.614 nan 8.360 nan 0.000 0.403 8 P HA 0.107 nan 4.420 nan 0.000 0.275 8 P C -0.501 176.852 177.300 0.089 0.000 1.266 8 P CA -0.717 62.405 63.100 0.038 0.000 0.793 8 P CB 0.873 32.584 31.700 0.018 0.000 1.074 9 L N 0.866 122.130 121.223 0.068 0.000 2.369 9 L HA 0.279 4.619 4.340 0.001 0.000 0.279 9 L C -0.722 176.214 176.870 0.110 0.000 1.108 9 L CA 0.127 55.036 54.840 0.115 0.000 0.852 9 L CB -1.074 41.033 42.059 0.080 0.000 1.169 9 L HN 0.092 nan 8.230 nan 0.000 0.452 10 F N 2.991 122.995 119.950 0.089 0.000 2.422 10 F HA 0.542 5.070 4.527 0.001 0.000 0.333 10 F C 0.633 176.631 175.800 0.330 0.000 1.095 10 F CA -0.302 57.823 58.000 0.208 0.000 1.038 10 F CB 1.821 40.873 39.000 0.087 0.000 1.156 10 F HN 0.372 nan 8.300 nan 0.000 0.483 11 T N 2.849 117.692 114.554 0.481 0.000 2.824 11 T HA 0.266 4.617 4.350 0.001 0.000 0.282 11 T C -0.626 174.228 174.700 0.256 0.000 0.993 11 T CA -0.943 61.339 62.100 0.304 0.000 0.967 11 T CB 1.463 70.402 68.868 0.118 0.000 0.960 11 T HN 0.292 nan 8.240 nan 0.000 0.441 12 K N 2.440 122.824 120.400 -0.026 0.000 2.412 12 K HA 0.286 4.607 4.320 0.001 0.000 0.281 12 K C 0.413 176.903 176.600 -0.184 0.000 1.027 12 K CA 0.065 56.086 56.287 -0.444 0.000 0.989 12 K CB 0.156 32.285 32.500 -0.618 0.000 0.935 12 K HN 0.334 nan 8.250 nan 0.000 0.475 13 V N 2.194 122.021 119.914 -0.144 0.000 2.690 13 V HA 0.149 4.269 4.120 0.001 0.000 0.240 13 V C 0.690 176.786 176.094 0.004 0.000 1.078 13 V CA 1.073 63.385 62.300 0.019 0.000 1.102 13 V CB 0.529 32.468 31.823 0.193 0.000 0.800 13 V HN 0.921 nan 8.190 nan 0.000 0.479 14 T N -0.373 114.156 114.554 -0.043 0.000 2.802 14 T HA 0.487 4.838 4.350 0.001 0.000 0.311 14 T C -1.877 172.774 174.700 -0.082 0.000 1.405 14 T CA -0.573 61.507 62.100 -0.033 0.000 1.016 14 T CB 2.063 70.955 68.868 0.039 0.000 1.352 14 T HN 0.593 nan 8.240 nan 0.000 0.498 15 E N 0.737 120.900 120.200 -0.061 0.000 2.450 15 E HA 0.571 4.922 4.350 0.001 0.000 0.272 15 E C -1.357 175.228 176.600 -0.024 0.000 0.967 15 E CA -0.966 55.398 56.400 -0.060 0.000 0.818 15 E CB 1.062 30.714 29.700 -0.080 0.000 1.401 15 E HN 0.554 nan 8.360 nan 0.000 0.450 16 D N 0.103 120.494 120.400 -0.014 0.000 2.705 16 D HA -0.141 4.500 4.640 0.001 0.000 0.240 16 D C -0.952 175.349 176.300 0.001 0.000 1.137 16 D CA 0.748 54.746 54.000 -0.004 0.000 0.677 16 D CB -1.251 39.544 40.800 -0.009 0.000 1.049 16 D HN 0.343 nan 8.370 nan 0.000 0.427 17 I N 0.352 120.929 120.570 0.013 0.000 2.502 17 I HA 0.226 4.397 4.170 0.001 0.000 0.276 17 I C -2.278 173.855 176.117 0.027 0.000 1.057 17 I CA -1.759 59.551 61.300 0.017 0.000 1.163 17 I CB 1.488 39.505 38.000 0.028 0.000 1.288 17 I HN -0.299 nan 8.210 nan 0.000 0.479 18 P HA 0.089 nan 4.420 nan 0.000 0.257 18 P C 1.000 178.288 177.300 -0.020 0.000 1.189 18 P CA 0.695 63.791 63.100 -0.006 0.000 0.780 18 P CB 0.340 32.032 31.700 -0.014 0.000 0.772 19 G N 3.351 112.114 108.800 -0.061 0.000 2.160 19 G HA2 -0.215 3.746 3.960 0.001 0.000 0.251 19 G HA3 -0.215 3.746 3.960 0.001 0.000 0.251 19 G C 0.470 175.447 174.900 0.128 0.000 1.008 19 G CA -0.189 44.801 45.100 -0.184 0.000 0.724 19 G HN 0.827 nan 8.290 nan 0.000 0.514 20 A N -0.682 122.261 122.820 0.204 0.000 2.602 20 A HA 0.368 4.688 4.320 0.001 0.000 0.257 20 A C 0.795 178.543 177.584 0.274 0.000 0.973 20 A CA 1.881 54.042 52.037 0.207 0.000 0.862 20 A CB 0.116 19.224 19.000 0.179 0.000 0.855 20 A HN 0.665 nan 8.150 nan 0.000 0.492 21 E N 0.619 120.919 120.200 0.167 0.000 2.394 21 E HA 0.499 4.850 4.350 0.001 0.000 0.266 21 E C 0.494 177.131 176.600 0.062 0.000 1.065 21 E CA 0.110 56.599 56.400 0.148 0.000 0.885 21 E CB 1.231 31.039 29.700 0.181 0.000 1.659 21 E HN 1.740 nan 8.360 nan 0.000 0.462 22 G N 2.648 111.481 108.800 0.054 0.000 2.395 22 G HA2 -0.192 3.769 3.960 0.001 0.000 0.300 22 G HA3 -0.192 3.769 3.960 0.001 0.000 0.300 22 G C -2.237 172.613 174.900 -0.083 0.000 0.998 22 G CA 0.371 45.468 45.100 -0.005 0.000 1.046 22 G HN 0.141 nan 8.290 nan 0.000 0.513 23 P HA 0.457 nan 4.420 nan 0.000 0.271 23 P C -0.088 177.028 177.300 -0.308 0.000 1.216 23 P CA 0.074 63.104 63.100 -0.117 0.000 0.771 23 P CB 2.146 34.014 31.700 0.280 0.000 0.864 24 V N 4.468 124.110 119.914 -0.454 0.000 3.147 24 V HA 0.519 4.640 4.120 0.001 0.000 0.299 24 V C -1.732 174.265 176.094 -0.162 0.000 1.302 24 V CA -0.733 61.289 62.300 -0.463 0.000 1.015 24 V CB 1.987 33.628 31.823 -0.302 0.000 1.086 24 V HN 0.249 nan 8.190 nan 0.000 0.437 25 F N 3.936 124.040 119.950 0.258 0.000 2.469 25 F HA 0.635 5.163 4.527 0.001 0.000 0.332 25 F C 0.294 176.259 175.800 0.275 0.000 1.103 25 F CA -0.410 57.793 58.000 0.338 0.000 0.979 25 F CB 1.686 40.884 39.000 0.330 0.000 1.137 25 F HN 0.778 nan 8.300 nan 0.000 0.463 26 D N 1.377 122.054 120.400 0.462 0.000 2.511 26 D HA 0.204 4.844 4.640 0.001 0.000 0.276 26 D C 0.515 176.972 176.300 0.263 0.000 1.220 26 D CA -0.514 53.664 54.000 0.298 0.000 1.077 26 D CB 0.565 41.512 40.800 0.245 0.000 1.126 26 D HN 0.447 nan 8.370 nan 0.000 0.583 27 K N -1.008 119.496 120.400 0.174 0.000 2.360 27 K HA -0.014 4.307 4.320 0.001 0.000 0.201 27 K C 0.954 177.629 176.600 0.125 0.000 1.046 27 K CA 0.699 57.060 56.287 0.124 0.000 0.945 27 K CB -0.154 32.392 32.500 0.075 0.000 0.750 27 K HN 0.315 nan 8.250 nan 0.000 0.464 28 N N -0.176 118.618 118.700 0.155 0.000 2.336 28 N HA 0.009 4.750 4.740 0.001 0.000 0.189 28 N C 0.874 176.478 175.510 0.156 0.000 1.113 28 N CA 0.876 54.007 53.050 0.136 0.000 0.858 28 N CB 1.300 39.865 38.487 0.131 0.000 0.970 28 N HN 0.365 nan 8.380 nan 0.000 0.471 29 G N 0.858 109.789 108.800 0.219 0.000 2.157 29 G HA2 -0.208 3.752 3.960 0.001 0.000 0.248 29 G HA3 -0.208 3.752 3.960 0.001 0.000 0.248 29 G C -0.346 174.788 174.900 0.390 0.000 0.979 29 G CA -0.208 45.047 45.100 0.258 0.000 0.650 29 G HN 0.249 nan 8.290 nan 0.000 0.529 30 D N -0.273 120.319 120.400 0.320 0.000 2.341 30 D HA 0.471 5.112 4.640 0.001 0.000 0.245 30 D C -0.182 176.193 176.300 0.124 0.000 1.106 30 D CA 0.115 54.212 54.000 0.162 0.000 0.905 30 D CB 1.023 41.842 40.800 0.032 0.000 1.202 30 D HN 0.052 nan 8.370 nan 0.000 0.426 31 F N 2.598 122.303 119.950 -0.410 0.000 2.436 31 F HA 0.348 4.875 4.527 0.001 0.000 0.340 31 F C -1.179 174.202 175.800 -0.698 0.000 1.113 31 F CA -0.655 56.908 58.000 -0.728 0.000 1.022 31 F CB 0.521 39.012 39.000 -0.849 0.000 1.128 31 F HN 0.160 nan 8.300 nan 0.000 0.466 32 Y N 5.910 125.596 120.300 -1.022 0.000 2.576 32 Y HA 0.711 5.262 4.550 0.001 0.000 0.346 32 Y C -0.207 175.127 175.900 -0.944 0.000 1.018 32 Y CA -1.363 56.283 58.100 -0.758 0.000 1.050 32 Y CB 1.743 39.967 38.460 -0.393 0.000 1.280 32 Y HN 0.576 nan 8.280 nan 0.000 0.474 33 I N -0.680 119.646 120.570 -0.408 0.000 3.102 33 I HA 0.900 5.070 4.170 0.001 0.000 0.310 33 I C -1.320 174.717 176.117 -0.134 0.000 1.246 33 I CA -1.542 59.579 61.300 -0.298 0.000 0.979 33 I CB 2.283 40.128 38.000 -0.259 0.000 1.267 33 I HN 0.399 nan 8.210 nan 0.000 0.451 34 V N 0.124 119.991 119.914 -0.077 0.000 2.815 34 V HA 0.959 5.080 4.120 0.001 0.000 0.314 34 V C -0.009 176.077 176.094 -0.014 0.000 1.064 34 V CA -0.417 61.854 62.300 -0.047 0.000 0.952 34 V CB 1.487 33.284 31.823 -0.043 0.000 1.020 34 V HN 1.121 nan 8.190 nan 0.000 0.439 35 A N 3.686 126.494 122.820 -0.020 0.000 2.938 35 A HA 0.693 5.014 4.320 0.001 0.000 0.344 35 A C -1.399 176.175 177.584 -0.017 0.000 1.142 35 A CA -1.323 50.709 52.037 -0.008 0.000 0.841 35 A CB 0.494 19.485 19.000 -0.015 0.000 1.083 35 A HN 0.760 nan 8.150 nan 0.000 0.479 36 P HA -0.150 nan 4.420 nan 0.000 0.222 36 P C 0.414 177.701 177.300 -0.022 0.000 1.147 36 P CA 1.273 64.365 63.100 -0.014 0.000 0.790 36 P CB 0.374 32.077 31.700 0.006 0.000 0.780 37 D N -0.649 119.732 120.400 -0.032 0.000 2.340 37 D HA 0.029 4.669 4.640 0.001 0.000 0.220 37 D C 0.147 176.433 176.300 -0.023 0.000 1.039 37 D CA -0.017 53.962 54.000 -0.035 0.000 0.866 37 D CB -0.225 40.539 40.800 -0.060 0.000 0.913 37 D HN -0.140 nan 8.370 nan 0.000 0.523 38 V N 1.487 121.388 119.914 -0.021 0.000 2.585 38 V HA 0.146 4.266 4.120 0.001 0.000 0.296 38 V C 0.516 176.600 176.094 -0.016 0.000 1.035 38 V CA 0.404 62.693 62.300 -0.018 0.000 1.084 38 V CB 1.023 32.833 31.823 -0.022 0.000 0.953 38 V HN 0.099 nan 8.190 nan 0.000 0.483 39 E N 2.984 123.177 120.200 -0.012 0.000 2.392 39 E HA 0.716 5.066 4.350 0.001 0.000 0.269 39 E C -1.659 174.935 176.600 -0.009 0.000 0.924 39 E CA -0.867 55.528 56.400 -0.009 0.000 0.784 39 E CB 2.793 32.490 29.700 -0.005 0.000 1.292 39 E HN 0.358 nan 8.360 nan 0.000 0.447 40 V N 2.170 122.078 119.914 -0.009 0.000 2.445 40 V HA 0.220 4.340 4.120 0.001 0.000 0.283 40 V C -0.236 175.852 176.094 -0.010 0.000 1.014 40 V CA -0.601 61.692 62.300 -0.011 0.000 0.852 40 V CB 0.611 32.426 31.823 -0.014 0.000 1.021 40 V HN 0.870 nan 8.190 nan 0.000 0.435 41 N N 3.659 122.355 118.700 -0.007 0.000 2.776 41 N HA -0.227 4.514 4.740 0.001 0.000 0.249 41 N C 1.108 176.616 175.510 -0.004 0.000 1.111 41 N CA 0.564 53.611 53.050 -0.006 0.000 0.711 41 N CB -0.756 37.725 38.487 -0.010 0.000 1.065 41 N HN 1.358 nan 8.380 nan 0.000 0.556 42 G N -1.161 107.638 108.800 -0.001 0.000 2.176 42 G HA2 -0.328 3.632 3.960 0.001 0.000 0.253 42 G HA3 -0.328 3.632 3.960 0.001 0.000 0.253 42 G C -0.007 174.896 174.900 0.005 0.000 0.979 42 G CA 0.851 45.953 45.100 0.003 0.000 0.641 42 G HN 0.307 nan 8.290 nan 0.000 0.530 43 K N 1.116 121.516 120.400 0.001 0.000 2.138 43 K HA 0.628 4.948 4.320 0.001 0.000 0.263 43 K C -2.426 174.177 176.600 0.005 0.000 0.965 43 K CA -2.376 53.914 56.287 0.005 0.000 0.868 43 K CB 1.178 33.673 32.500 -0.008 0.000 1.083 43 K HN -0.010 nan 8.250 nan 0.000 0.443 44 P HA 0.003 nan 4.420 nan 0.000 0.264 44 P C -0.838 176.461 177.300 -0.002 0.000 1.183 44 P CA 0.256 63.362 63.100 0.011 0.000 0.763 44 P CB 0.627 32.344 31.700 0.028 0.000 0.807 45 A N 3.174 125.985 122.820 -0.015 0.000 2.958 45 A HA 0.485 4.806 4.320 0.001 0.000 0.214 45 A C 0.683 178.243 177.584 -0.039 0.000 0.902 45 A CA -0.123 51.898 52.037 -0.027 0.000 1.136 45 A CB -0.403 18.583 19.000 -0.022 0.000 1.250 45 A HN 0.580 nan 8.150 nan 0.000 0.497 46 G N 0.213 108.987 108.800 -0.044 0.000 2.562 46 G HA2 0.410 4.371 3.960 0.001 0.000 0.233 46 G HA3 0.410 4.371 3.960 0.001 0.000 0.233 46 G C -0.141 174.714 174.900 -0.074 0.000 1.266 46 G CA 0.204 45.272 45.100 -0.053 0.000 0.852 46 G HN 0.582 nan 8.290 nan 0.000 0.581 47 E N -0.240 119.921 120.200 -0.065 0.000 2.336 47 E HA 0.502 4.853 4.350 0.001 0.000 0.267 47 E C -0.771 175.785 176.600 -0.072 0.000 0.906 47 E CA -0.762 55.594 56.400 -0.072 0.000 0.781 47 E CB 2.556 32.225 29.700 -0.051 0.000 1.261 47 E HN 0.335 nan 8.360 nan 0.000 0.436 48 I N 2.643 123.168 120.570 -0.076 0.000 2.406 48 I HA 0.356 4.527 4.170 0.001 0.000 0.290 48 I C -0.763 175.341 176.117 -0.021 0.000 0.999 48 I CA -0.577 60.686 61.300 -0.062 0.000 1.124 48 I CB 0.816 38.763 38.000 -0.088 0.000 1.289 48 I HN 0.210 nan 8.210 nan 0.000 0.441 49 L N 5.748 126.962 121.223 -0.016 0.000 2.341 49 L HA 0.646 4.987 4.340 0.001 0.000 0.267 49 L C -0.247 176.595 176.870 -0.047 0.000 1.009 49 L CA -0.817 54.008 54.840 -0.024 0.000 0.819 49 L CB 2.106 44.130 42.059 -0.059 0.000 1.323 49 L HN 0.539 nan 8.230 nan 0.000 0.425 50 R N 1.991 122.418 120.500 -0.122 0.000 2.460 50 R HA 0.641 4.982 4.340 0.001 0.000 0.303 50 R C -1.337 174.809 176.300 -0.257 0.000 0.968 50 R CA -0.633 55.231 56.100 -0.393 0.000 0.889 50 R CB 1.188 31.252 30.300 -0.393 0.000 1.123 50 R HN 0.475 nan 8.270 nan 0.000 0.455 51 I N 3.361 123.772 120.570 -0.265 0.000 2.404 51 I HA 0.170 4.340 4.170 0.001 0.000 0.293 51 I C -0.200 175.908 176.117 -0.014 0.000 0.992 51 I CA -0.707 60.553 61.300 -0.067 0.000 1.149 51 I CB 1.536 39.585 38.000 0.081 0.000 1.315 51 I HN 0.685 nan 8.210 nan 0.000 0.446 52 D N 6.473 126.873 120.400 0.001 0.000 2.336 52 D HA 0.134 4.775 4.640 0.001 0.000 0.249 52 D C 1.116 177.451 176.300 0.058 0.000 1.213 52 D CA -0.186 53.824 54.000 0.018 0.000 0.870 52 D CB 1.192 41.999 40.800 0.010 0.000 1.076 52 D HN 0.448 nan 8.370 nan 0.000 0.483 53 L N 3.667 124.935 121.223 0.076 0.000 2.191 53 L HA -0.172 4.168 4.340 0.001 0.000 0.212 53 L C 2.299 179.225 176.870 0.094 0.000 1.103 53 L CA 0.974 55.878 54.840 0.107 0.000 0.769 53 L CB -0.127 42.006 42.059 0.122 0.000 0.908 53 L HN 0.340 nan 8.230 nan 0.000 0.438 54 K N -0.484 119.956 120.400 0.066 0.000 2.076 54 K HA -0.070 4.251 4.320 0.001 0.000 0.204 54 K C 2.052 178.676 176.600 0.039 0.000 1.051 54 K CA 1.812 58.129 56.287 0.051 0.000 0.949 54 K CB -0.092 32.432 32.500 0.040 0.000 0.726 54 K HN 0.386 nan 8.250 nan 0.000 0.443 55 T N -3.872 110.702 114.554 0.033 0.000 2.990 55 T HA 0.220 4.571 4.350 0.001 0.000 0.249 55 T C 1.434 176.145 174.700 0.019 0.000 1.039 55 T CA 0.444 62.557 62.100 0.021 0.000 1.036 55 T CB 0.775 69.652 68.868 0.015 0.000 0.994 55 T HN 0.311 nan 8.240 nan 0.000 0.489 56 G N 1.851 110.670 108.800 0.033 0.000 2.157 56 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 56 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 56 G C -0.039 174.872 174.900 0.018 0.000 0.979 56 G CA 0.017 45.137 45.100 0.034 0.000 0.650 56 G HN 0.661 nan 8.290 nan 0.000 0.529 57 K N 0.821 121.227 120.400 0.010 0.000 2.451 57 K HA 0.295 4.615 4.320 0.001 0.000 0.280 57 K C 0.463 177.057 176.600 -0.009 0.000 1.020 57 K CA 0.404 56.690 56.287 -0.001 0.000 1.008 57 K CB 0.508 33.007 32.500 -0.002 0.000 0.917 57 K HN 0.289 nan 8.250 nan 0.000 0.478 58 K N 1.691 122.082 120.400 -0.015 0.000 2.138 58 K HA 0.265 4.586 4.320 0.001 0.000 0.263 58 K C -0.578 176.005 176.600 -0.028 0.000 0.965 58 K CA -0.487 55.784 56.287 -0.027 0.000 0.868 58 K CB 1.754 34.240 32.500 -0.023 0.000 1.083 58 K HN 0.381 nan 8.250 nan 0.000 0.443 59 T N 1.428 115.958 114.554 -0.039 0.000 2.890 59 T HA 0.181 4.532 4.350 0.001 0.000 0.295 59 T C -0.487 174.200 174.700 -0.020 0.000 0.993 59 T CA -0.707 61.377 62.100 -0.027 0.000 0.979 59 T CB 1.204 70.055 68.868 -0.028 0.000 0.967 59 T HN 0.178 nan 8.240 nan 0.000 0.441 60 V N 5.720 125.627 119.914 -0.013 0.000 2.439 60 V HA 0.165 4.285 4.120 0.001 0.000 0.271 60 V C 1.524 177.620 176.094 0.003 0.000 1.040 60 V CA 0.096 62.390 62.300 -0.011 0.000 1.002 60 V CB -0.079 31.735 31.823 -0.015 0.000 1.000 60 V HN 0.909 nan 8.190 nan 0.000 0.477 61 I N 1.745 122.324 120.570 0.016 0.000 3.526 61 I HA 0.368 4.538 4.170 0.001 0.000 0.294 61 I C 0.710 176.833 176.117 0.010 0.000 1.229 61 I CA 0.416 61.737 61.300 0.034 0.000 1.408 61 I CB 0.611 38.665 38.000 0.090 0.000 1.127 61 I HN 0.598 nan 8.210 nan 0.000 0.439 62 C N 1.341 120.624 119.300 -0.028 0.000 2.891 62 C HA 0.484 4.944 4.460 0.001 0.000 0.342 62 C C -0.860 174.051 174.990 -0.130 0.000 1.126 62 C CA -0.721 58.251 59.018 -0.078 0.000 1.322 62 C CB 1.633 29.301 27.740 -0.120 0.000 1.763 62 C HN 0.421 nan 8.230 nan 0.000 0.491 63 K N 5.576 125.886 120.400 -0.150 0.000 2.679 63 K HA 0.377 4.698 4.320 0.001 0.000 0.188 63 K C -2.329 174.118 176.600 -0.256 0.000 1.055 63 K CA -1.028 55.167 56.287 -0.153 0.000 1.006 63 K CB 0.996 33.452 32.500 -0.073 0.000 1.317 63 K HN 0.653 nan 8.250 nan 0.000 0.584 64 P HA -0.006 nan 4.420 nan 0.000 0.268 64 P C -1.056 176.065 177.300 -0.298 0.000 1.205 64 P CA 0.153 62.766 63.100 -0.811 0.000 0.771 64 P CB 1.002 32.149 31.700 -0.921 0.000 0.858 65 E N 1.207 121.369 120.200 -0.063 0.000 2.378 65 E HA 0.533 4.883 4.350 0.001 0.000 0.283 65 E C -1.984 174.764 176.600 0.246 0.000 0.979 65 E CA -1.033 55.426 56.400 0.098 0.000 0.795 65 E CB 1.007 30.749 29.700 0.071 0.000 1.221 65 E HN 0.063 nan 8.360 nan 0.000 0.428 66 V N 3.172 123.204 119.914 0.198 0.000 2.577 66 V HA 0.424 4.544 4.120 0.001 0.000 0.303 66 V C -0.361 175.849 176.094 0.194 0.000 1.042 66 V CA -1.029 61.381 62.300 0.183 0.000 0.872 66 V CB 1.461 33.374 31.823 0.152 0.000 0.998 66 V HN 0.841 nan 8.190 nan 0.000 0.423 67 N N 3.724 122.505 118.700 0.134 0.000 2.708 67 N HA -0.220 4.521 4.740 0.001 0.000 0.249 67 N C 1.147 176.703 175.510 0.077 0.000 1.097 67 N CA 1.862 54.990 53.050 0.130 0.000 0.710 67 N CB -1.083 37.516 38.487 0.186 0.000 1.032 67 N HN 1.602 nan 8.380 nan 0.000 0.551 68 G N -2.552 106.252 108.800 0.006 0.000 2.195 68 G HA2 -0.350 3.610 3.960 0.001 0.000 0.246 68 G HA3 -0.350 3.610 3.960 0.001 0.000 0.246 68 G C -0.245 174.501 174.900 -0.256 0.000 0.984 68 G CA 0.274 45.285 45.100 -0.149 0.000 0.633 68 G HN 0.426 nan 8.290 nan 0.000 0.525 69 Y N 1.644 121.951 120.300 0.011 0.000 2.367 69 Y HA 0.537 5.087 4.550 0.001 0.000 0.342 69 Y C 1.284 177.183 175.900 -0.001 0.000 0.979 69 Y CA -0.120 57.982 58.100 0.004 0.000 1.161 69 Y CB 1.404 39.866 38.460 0.002 0.000 1.155 69 Y HN 0.299 nan 8.280 nan 0.000 0.503 70 G N 1.765 110.623 108.800 0.098 0.000 2.483 70 G HA2 0.405 4.366 3.960 0.001 0.000 0.248 70 G HA3 0.405 4.366 3.960 0.001 0.000 0.248 70 G C 0.372 175.293 174.900 0.035 0.000 1.248 70 G CA -0.193 44.931 45.100 0.040 0.000 0.838 70 G HN 0.842 nan 8.290 nan 0.000 0.566 71 G N -0.645 108.140 108.800 -0.024 0.000 2.528 71 G HA2 0.506 4.467 3.960 0.001 0.000 0.289 71 G HA3 0.506 4.467 3.960 0.001 0.000 0.289 71 G C -0.190 174.682 174.900 -0.045 0.000 1.192 71 G CA -0.756 44.317 45.100 -0.046 0.000 0.921 71 G HN 0.609 nan 8.290 nan 0.000 0.512 72 I N 2.138 122.684 120.570 -0.041 0.000 2.862 72 I HA 0.202 4.372 4.170 0.001 0.000 0.285 72 I C -2.237 173.857 176.117 -0.037 0.000 1.339 72 I CA -1.635 59.647 61.300 -0.029 0.000 1.002 72 I CB 1.915 39.912 38.000 -0.006 0.000 1.618 72 I HN 0.241 nan 8.210 nan 0.000 0.593 73 P HA 0.045 nan 4.420 nan 0.000 0.267 73 P C 0.302 177.585 177.300 -0.029 0.000 1.209 73 P CA 0.317 63.379 63.100 -0.063 0.000 0.763 73 P CB 1.991 33.634 31.700 -0.095 0.000 0.816 74 A N 3.270 126.081 122.820 -0.015 0.000 2.242 74 A HA 0.542 4.862 4.320 0.001 0.000 0.205 74 A C 0.868 178.466 177.584 0.024 0.000 1.353 74 A CA 0.604 52.652 52.037 0.019 0.000 1.005 74 A CB 0.250 19.270 19.000 0.034 0.000 1.127 74 A HN 0.606 nan 8.150 nan 0.000 0.498 75 G N -1.322 107.479 108.800 0.001 0.000 2.696 75 G HA2 0.510 4.471 3.960 0.001 0.000 0.295 75 G HA3 0.510 4.471 3.960 0.001 0.000 0.295 75 G C -1.167 173.728 174.900 -0.008 0.000 1.398 75 G CA -0.263 44.842 45.100 0.008 0.000 0.920 75 G HN 0.395 nan 8.290 nan 0.000 0.492 76 C N 0.129 119.426 119.300 -0.004 0.000 2.994 76 C HA 0.898 5.359 4.460 0.001 0.000 0.304 76 C C -0.926 174.097 174.990 0.056 0.000 1.273 76 C CA -0.956 58.062 59.018 0.000 0.000 1.537 76 C CB 2.121 29.824 27.740 -0.062 0.000 2.001 76 C HN 0.717 nan 8.230 nan 0.000 0.471 77 Q N 0.388 120.269 119.800 0.135 0.000 2.309 77 Q HA 0.364 4.705 4.340 0.001 0.000 0.273 77 Q C -1.154 175.086 176.000 0.399 0.000 1.040 77 Q CA -0.197 55.773 55.803 0.277 0.000 0.834 77 Q CB 2.155 31.025 28.738 0.220 0.000 1.345 77 Q HN 0.943 nan 8.270 nan 0.000 0.414 78 C N 1.753 121.303 119.300 0.417 0.000 2.401 78 C HA 0.406 4.866 4.460 0.001 0.000 0.365 78 C C 0.406 175.657 174.990 0.435 0.000 1.250 78 C CA -0.082 59.152 59.018 0.360 0.000 2.131 78 C CB 0.480 28.368 27.740 0.246 0.000 2.445 78 C HN 0.806 nan 8.230 nan 0.000 0.550 79 D N 1.875 122.518 120.400 0.405 0.000 2.358 79 D HA 0.207 4.847 4.640 0.001 0.000 0.244 79 D C 1.081 177.340 176.300 -0.069 0.000 1.163 79 D CA -0.032 54.109 54.000 0.234 0.000 0.945 79 D CB 0.665 41.734 40.800 0.448 0.000 1.152 79 D HN 0.675 nan 8.370 nan 0.000 0.451 80 R N 0.648 120.924 120.500 -0.375 0.000 2.074 80 R HA -0.011 4.330 4.340 0.001 0.000 0.218 80 R C 0.783 176.922 176.300 -0.268 0.000 1.137 80 R CA 0.485 56.254 56.100 -0.552 0.000 0.998 80 R CB 0.029 29.558 30.300 -1.285 0.000 0.895 80 R HN 0.450 nan 8.270 nan 0.000 0.442 81 D N 0.487 120.777 120.400 -0.183 0.000 2.269 81 D HA 0.039 4.680 4.640 0.001 0.000 0.208 81 D C -0.035 176.263 176.300 -0.004 0.000 0.963 81 D CA 0.875 54.828 54.000 -0.078 0.000 0.864 81 D CB 0.436 41.210 40.800 -0.044 0.000 0.936 81 D HN 0.278 nan 8.370 nan 0.000 0.505 82 A N 0.104 122.940 122.820 0.027 0.000 2.475 82 A HA 0.339 4.660 4.320 0.001 0.000 0.301 82 A C -0.447 177.174 177.584 0.063 0.000 1.059 82 A CA -0.701 51.369 52.037 0.055 0.000 0.710 82 A CB 1.136 20.183 19.000 0.078 0.000 1.288 82 A HN -0.025 nan 8.150 nan 0.000 0.408 83 N N 1.792 120.524 118.700 0.054 0.000 2.895 83 N HA 0.123 4.863 4.740 0.001 0.000 0.277 83 N C -0.462 175.072 175.510 0.040 0.000 1.185 83 N CA 0.110 53.194 53.050 0.056 0.000 1.106 83 N CB 0.044 38.566 38.487 0.059 0.000 1.422 83 N HN 0.727 nan 8.380 nan 0.000 0.521 84 Q N 1.885 121.721 119.800 0.061 0.000 2.456 84 Q HA 0.477 4.817 4.340 0.001 0.000 0.283 84 Q C -1.344 174.685 176.000 0.048 0.000 1.084 84 Q CA -0.958 54.851 55.803 0.009 0.000 0.801 84 Q CB 1.615 30.347 28.738 -0.010 0.000 1.434 84 Q HN 0.205 nan 8.270 nan 0.000 0.419 85 L N 1.617 122.801 121.223 -0.064 0.000 2.317 85 L HA 0.533 4.873 4.340 0.001 0.000 0.281 85 L C -0.978 175.859 176.870 -0.056 0.000 1.024 85 L CA -0.797 54.038 54.840 -0.010 0.000 0.810 85 L CB 0.876 42.837 42.059 -0.163 0.000 1.240 85 L HN 0.584 nan 8.230 nan 0.000 0.427 86 F N 2.404 122.384 119.950 0.051 0.000 2.405 86 F HA 0.427 4.955 4.527 0.001 0.000 0.355 86 F C 0.103 175.865 175.800 -0.063 0.000 1.121 86 F CA -0.467 57.531 58.000 -0.003 0.000 1.112 86 F CB 1.623 40.619 39.000 -0.008 0.000 1.126 86 F HN 0.007 nan 8.300 nan 0.000 0.481 87 V N 3.634 123.545 119.914 -0.005 0.000 2.487 87 V HA 0.651 4.772 4.120 0.001 0.000 0.298 87 V C -0.098 175.967 176.094 -0.049 0.000 1.028 87 V CA -1.165 61.112 62.300 -0.038 0.000 0.860 87 V CB 1.504 33.274 31.823 -0.088 0.000 0.991 87 V HN 0.843 nan 8.190 nan 0.000 0.427 88 A N 3.423 126.221 122.820 -0.037 0.000 2.354 88 A HA 0.524 4.844 4.320 0.001 0.000 0.281 88 A C -0.205 177.351 177.584 -0.047 0.000 1.174 88 A CA -0.141 51.870 52.037 -0.043 0.000 0.828 88 A CB 0.165 19.148 19.000 -0.029 0.000 1.099 88 A HN 0.806 nan 8.150 nan 0.000 0.516 89 D N 3.258 123.624 120.400 -0.056 0.000 2.391 89 D HA 0.281 4.922 4.640 0.001 0.000 0.245 89 D C 0.798 177.075 176.300 -0.039 0.000 1.069 89 D CA -0.516 53.452 54.000 -0.053 0.000 0.831 89 D CB 1.100 41.858 40.800 -0.070 0.000 1.204 89 D HN 0.394 nan 8.370 nan 0.000 0.503 90 M N 2.548 122.134 119.600 -0.024 0.000 2.460 90 M HA -0.063 4.418 4.480 0.001 0.000 0.263 90 M C 1.335 177.630 176.300 -0.009 0.000 1.071 90 M CA 0.990 56.283 55.300 -0.012 0.000 1.096 90 M CB -0.188 32.417 32.600 0.009 0.000 1.408 90 M HN 0.299 nan 8.290 nan 0.000 0.463 91 R N -0.759 119.731 120.500 -0.017 0.000 2.257 91 R HA 0.306 4.647 4.340 0.001 0.000 0.195 91 R C 1.785 178.063 176.300 -0.037 0.000 0.921 91 R CA 0.492 56.581 56.100 -0.019 0.000 1.069 91 R CB 0.156 30.457 30.300 0.002 0.000 1.115 91 R HN 0.360 nan 8.270 nan 0.000 0.571 92 L N -0.780 120.420 121.223 -0.038 0.000 2.638 92 L HA 0.303 4.644 4.340 0.001 0.000 0.232 92 L C 1.140 177.971 176.870 -0.064 0.000 1.099 92 L CA 0.434 55.249 54.840 -0.041 0.000 0.883 92 L CB 0.300 42.348 42.059 -0.018 0.000 1.136 92 L HN 0.311 nan 8.230 nan 0.000 0.492 93 G N 1.222 109.979 108.800 -0.073 0.000 2.754 93 G HA2 -0.264 3.697 3.960 0.001 0.000 0.241 93 G HA3 -0.264 3.697 3.960 0.001 0.000 0.241 93 G C -0.939 173.888 174.900 -0.122 0.000 1.281 93 G CA -0.111 44.924 45.100 -0.108 0.000 0.971 93 G HN -0.007 nan 8.290 nan 0.000 0.569 94 L N 1.385 122.505 121.223 -0.172 0.000 2.313 94 L HA 0.853 5.193 4.340 0.001 0.000 0.283 94 L C -0.187 176.584 176.870 -0.166 0.000 1.013 94 L CA -0.672 54.062 54.840 -0.177 0.000 0.816 94 L CB 1.208 43.107 42.059 -0.267 0.000 1.236 94 L HN 0.625 nan 8.230 nan 0.000 0.419 95 L N 5.103 126.246 121.223 -0.133 0.000 2.333 95 L HA 0.696 5.037 4.340 0.001 0.000 0.269 95 L C -0.834 175.898 176.870 -0.230 0.000 1.010 95 L CA -1.186 53.584 54.840 -0.118 0.000 0.818 95 L CB 2.100 44.129 42.059 -0.051 0.000 1.306 95 L HN 0.390 nan 8.230 nan 0.000 0.430 96 V N 3.011 122.767 119.914 -0.263 0.000 2.378 96 V HA 0.552 4.672 4.120 0.001 0.000 0.288 96 V C -0.674 175.296 176.094 -0.207 0.000 1.016 96 V CA -0.323 61.696 62.300 -0.467 0.000 0.840 96 V CB 1.861 33.327 31.823 -0.594 0.000 0.994 96 V HN 0.456 nan 8.190 nan 0.000 0.431 97 V N 7.183 126.984 119.914 -0.189 0.000 2.513 97 V HA 0.579 4.700 4.120 0.001 0.000 0.299 97 V C -0.246 175.792 176.094 -0.094 0.000 1.035 97 V CA -0.727 61.524 62.300 -0.080 0.000 0.889 97 V CB 1.819 33.583 31.823 -0.100 0.000 0.988 97 V HN 0.849 nan 8.190 nan 0.000 0.440 98 Q N 1.436 121.213 119.800 -0.039 0.000 2.221 98 Q HA 0.300 4.641 4.340 0.001 0.000 0.242 98 Q C 1.361 177.346 176.000 -0.025 0.000 0.940 98 Q CA 0.012 55.795 55.803 -0.033 0.000 0.896 98 Q CB 1.351 30.084 28.738 -0.009 0.000 1.226 98 Q HN 0.970 nan 8.270 nan 0.000 0.463 99 T N -2.605 111.942 114.554 -0.011 0.000 2.977 99 T HA -0.157 4.194 4.350 0.001 0.000 0.271 99 T C 0.674 175.408 174.700 0.058 0.000 1.105 99 T CA 1.486 63.607 62.100 0.035 0.000 1.116 99 T CB -0.150 68.767 68.868 0.081 0.000 0.878 99 T HN 0.610 nan 8.240 nan 0.000 0.509 100 D N 0.198 120.621 120.400 0.039 0.000 2.340 100 D HA 0.330 4.970 4.640 0.001 0.000 0.220 100 D C 1.654 177.981 176.300 0.045 0.000 1.039 100 D CA 0.474 54.498 54.000 0.041 0.000 0.866 100 D CB -0.496 40.323 40.800 0.031 0.000 0.913 100 D HN 0.525 nan 8.370 nan 0.000 0.523 101 G N 0.025 108.854 108.800 0.049 0.000 2.254 101 G HA2 -0.280 3.681 3.960 0.001 0.000 0.225 101 G HA3 -0.280 3.681 3.960 0.001 0.000 0.225 101 G C 0.616 175.598 174.900 0.136 0.000 1.003 101 G CA 0.205 45.346 45.100 0.069 0.000 0.622 101 G HN 0.787 nan 8.290 nan 0.000 0.507 102 T N 0.119 114.734 114.554 0.102 0.000 2.900 102 T HA 0.587 4.937 4.350 0.001 0.000 0.307 102 T C -0.023 174.777 174.700 0.167 0.000 1.065 102 T CA 0.639 62.798 62.100 0.099 0.000 1.105 102 T CB 1.276 70.142 68.868 -0.004 0.000 0.979 102 T HN 1.691 nan 8.240 nan 0.000 0.544 103 F N -1.636 118.273 119.950 -0.068 0.000 2.686 103 F HA 0.851 5.378 4.527 0.001 0.000 0.311 103 F C -1.109 174.636 175.800 -0.091 0.000 1.128 103 F CA -1.330 56.614 58.000 -0.094 0.000 0.946 103 F CB 1.478 40.421 39.000 -0.095 0.000 1.336 103 F HN 0.666 nan 8.300 nan 0.000 0.457 104 E N 0.338 120.485 120.200 -0.089 0.000 2.356 104 E HA 0.222 4.573 4.350 0.001 0.000 0.275 104 E C -1.851 174.721 176.600 -0.047 0.000 0.904 104 E CA -1.019 55.278 56.400 -0.172 0.000 0.757 104 E CB 2.996 32.602 29.700 -0.157 0.000 1.232 104 E HN 0.760 nan 8.360 nan 0.000 0.442 105 E N 3.175 123.341 120.200 -0.057 0.000 2.223 105 E HA 0.082 4.433 4.350 0.001 0.000 0.282 105 E C 0.787 177.320 176.600 -0.112 0.000 1.046 105 E CA -0.326 56.044 56.400 -0.050 0.000 0.857 105 E CB 0.542 30.224 29.700 -0.029 0.000 1.055 105 E HN 0.433 nan 8.360 nan 0.000 0.409 106 I N 2.945 123.409 120.570 -0.176 0.000 2.315 106 I HA -0.043 4.128 4.170 0.001 0.000 0.248 106 I C 0.874 176.878 176.117 -0.189 0.000 1.117 106 I CA 1.135 62.289 61.300 -0.244 0.000 1.404 106 I CB -0.997 36.704 38.000 -0.499 0.000 1.071 106 I HN 0.520 nan 8.210 nan 0.000 0.419 107 A N -0.222 122.488 122.820 -0.184 0.000 2.577 107 A HA 0.465 4.786 4.320 0.001 0.000 0.297 107 A C 0.432 177.939 177.584 -0.128 0.000 1.060 107 A CA -0.598 51.358 52.037 -0.134 0.000 0.697 107 A CB 1.039 19.956 19.000 -0.140 0.000 1.281 107 A HN 0.071 nan 8.150 nan 0.000 0.402 108 K N 0.181 120.528 120.400 -0.089 0.000 2.334 108 K HA 0.183 4.503 4.320 0.001 0.000 0.195 108 K C 0.059 176.614 176.600 -0.074 0.000 1.045 108 K CA 0.831 57.070 56.287 -0.079 0.000 1.004 108 K CB 0.349 32.815 32.500 -0.056 0.000 0.837 108 K HN 0.576 nan 8.250 nan 0.000 0.510 109 K N 1.150 121.510 120.400 -0.067 0.000 2.482 109 K HA 0.108 4.429 4.320 0.001 0.000 0.257 109 K C -1.324 175.248 176.600 -0.047 0.000 0.969 109 K CA -0.847 55.413 56.287 -0.046 0.000 0.842 109 K CB 1.889 34.374 32.500 -0.024 0.000 1.359 109 K HN -0.047 nan 8.250 nan 0.000 0.441 110 D N -0.584 119.808 120.400 -0.013 0.000 2.478 110 D HA -0.001 4.639 4.640 0.001 0.000 0.274 110 D C 0.930 177.247 176.300 0.027 0.000 1.234 110 D CA -0.446 53.561 54.000 0.012 0.000 1.069 110 D CB 0.248 41.121 40.800 0.122 0.000 1.113 110 D HN 0.384 nan 8.370 nan 0.000 0.571 111 S N -1.732 113.993 115.700 0.042 0.000 2.500 111 S HA -0.160 4.311 4.470 0.001 0.000 0.239 111 S C 0.968 175.582 174.600 0.023 0.000 0.989 111 S CA 0.724 58.941 58.200 0.028 0.000 0.951 111 S CB -0.593 62.622 63.200 0.024 0.000 0.759 111 S HN 0.575 nan 8.310 nan 0.000 0.523 112 E N 0.318 120.536 120.200 0.030 0.000 2.501 112 E HA 0.313 4.664 4.350 0.001 0.000 0.201 112 E C 1.012 177.622 176.600 0.016 0.000 1.016 112 E CA 0.115 56.527 56.400 0.021 0.000 0.920 112 E CB 0.306 30.020 29.700 0.024 0.000 1.023 112 E HN 0.657 nan 8.360 nan 0.000 0.474 113 G N 2.353 111.162 108.800 0.014 0.000 2.159 113 G HA2 -0.320 3.640 3.960 0.001 0.000 0.256 113 G HA3 -0.320 3.640 3.960 0.001 0.000 0.256 113 G C 0.168 175.072 174.900 0.006 0.000 0.977 113 G CA 0.101 45.204 45.100 0.006 0.000 0.652 113 G HN 0.155 nan 8.290 nan 0.000 0.531 114 R N -0.089 120.422 120.500 0.018 0.000 2.490 114 R HA 0.664 5.005 4.340 0.001 0.000 0.278 114 R C 0.701 177.010 176.300 0.016 0.000 1.069 114 R CA -0.695 55.416 56.100 0.019 0.000 1.080 114 R CB 0.440 30.764 30.300 0.039 0.000 1.030 114 R HN 0.215 nan 8.270 nan 0.000 0.491 115 R N 1.512 122.012 120.500 0.001 0.000 2.679 115 R HA 0.059 4.399 4.340 0.001 0.000 0.268 115 R C 0.316 176.622 176.300 0.009 0.000 1.044 115 R CA 0.244 56.335 56.100 -0.014 0.000 1.105 115 R CB 0.303 30.584 30.300 -0.031 0.000 0.989 115 R HN 0.385 nan 8.270 nan 0.000 0.447 116 M N 2.089 121.673 119.600 -0.026 0.000 2.245 116 M HA 0.065 4.545 4.480 0.001 0.000 0.330 116 M C 0.160 176.481 176.300 0.034 0.000 1.098 116 M CA 0.639 55.920 55.300 -0.032 0.000 1.172 116 M CB 0.714 33.226 32.600 -0.147 0.000 1.467 116 M HN 0.479 nan 8.290 nan 0.000 0.454 117 Q N 0.089 119.978 119.800 0.148 0.000 2.226 117 Q HA 0.529 4.869 4.340 0.001 0.000 0.256 117 Q C 0.355 176.409 176.000 0.090 0.000 0.962 117 Q CA -0.669 55.217 55.803 0.139 0.000 0.887 117 Q CB 1.484 30.347 28.738 0.208 0.000 1.282 117 Q HN 0.888 nan 8.270 nan 0.000 0.449 118 G N 0.502 109.329 108.800 0.046 0.000 2.432 118 G HA2 0.184 4.145 3.960 0.001 0.000 0.239 118 G HA3 0.184 4.145 3.960 0.001 0.000 0.239 118 G C -0.447 174.458 174.900 0.008 0.000 1.291 118 G CA -0.250 44.855 45.100 0.009 0.000 0.863 118 G HN 0.587 nan 8.290 nan 0.000 0.560 119 C N 2.098 121.390 119.300 -0.013 0.000 2.397 119 C HA 0.464 4.925 4.460 0.001 0.000 0.343 119 C C 1.440 176.404 174.990 -0.044 0.000 1.188 119 C CA -0.746 58.261 59.018 -0.017 0.000 1.992 119 C CB 1.881 29.613 27.740 -0.013 0.000 2.358 119 C HN 0.953 nan 8.230 nan 0.000 0.518 120 N N 0.223 118.887 118.700 -0.060 0.000 2.646 120 N HA 0.079 4.820 4.740 0.001 0.000 0.214 120 N C -0.433 175.069 175.510 -0.015 0.000 1.042 120 N CA 0.756 53.778 53.050 -0.047 0.000 0.925 120 N CB 0.485 38.912 38.487 -0.101 0.000 1.383 120 N HN 0.815 nan 8.380 nan 0.000 0.439 121 D N -0.706 119.682 120.400 -0.020 0.000 2.579 121 D HA 0.478 5.118 4.640 0.001 0.000 0.257 121 D C -1.106 175.191 176.300 -0.004 0.000 1.176 121 D CA -0.303 53.698 54.000 0.002 0.000 0.914 121 D CB 2.276 43.088 40.800 0.020 0.000 1.431 121 D HN 0.371 nan 8.370 nan 0.000 0.454 122 C N -0.183 119.120 119.300 0.006 0.000 3.288 122 C HA 1.034 5.494 4.460 0.001 0.000 0.318 122 C C -1.292 173.706 174.990 0.013 0.000 1.356 122 C CA -0.849 58.160 59.018 -0.015 0.000 1.359 122 C CB 0.785 28.472 27.740 -0.088 0.000 1.688 122 C HN 0.713 nan 8.230 nan 0.000 0.467 123 A N 0.978 123.811 122.820 0.021 0.000 2.437 123 A HA 0.774 5.095 4.320 0.001 0.000 0.293 123 A C -1.359 176.309 177.584 0.140 0.000 1.038 123 A CA -0.170 51.934 52.037 0.111 0.000 0.708 123 A CB 0.656 19.739 19.000 0.139 0.000 1.251 123 A HN 0.795 nan 8.150 nan 0.000 0.409 124 F N 2.098 122.146 119.950 0.164 0.000 2.396 124 F HA 0.405 4.932 4.527 0.001 0.000 0.343 124 F C 0.823 176.710 175.800 0.144 0.000 1.104 124 F CA -0.199 57.832 58.000 0.052 0.000 1.161 124 F CB 1.386 40.362 39.000 -0.041 0.000 1.146 124 F HN 0.746 nan 8.300 nan 0.000 0.522 125 D N 1.116 121.747 120.400 0.385 0.000 2.437 125 D HA 0.092 4.733 4.640 0.001 0.000 0.259 125 D C 0.365 176.860 176.300 0.324 0.000 1.118 125 D CA -0.343 53.896 54.000 0.398 0.000 1.017 125 D CB 0.264 41.307 40.800 0.404 0.000 1.120 125 D HN 0.346 nan 8.370 nan 0.000 0.541 126 Y N -0.571 119.905 120.300 0.292 0.000 2.639 126 Y HA 0.017 4.567 4.550 0.000 0.000 0.297 126 Y C 1.321 177.249 175.900 0.047 0.000 1.151 126 Y CA 0.470 58.596 58.100 0.043 0.000 1.335 126 Y CB -0.593 37.729 38.460 -0.230 0.000 0.994 126 Y HN 0.533 nan 8.280 nan 0.000 0.548 127 E N -1.287 119.017 120.200 0.173 0.000 2.479 127 E HA 0.198 4.548 4.350 0.001 0.000 0.193 127 E C 1.610 178.164 176.600 -0.078 0.000 1.049 127 E CA 0.489 56.932 56.400 0.072 0.000 0.870 127 E CB 0.131 29.886 29.700 0.092 0.000 0.944 127 E HN 0.450 nan 8.360 nan 0.000 0.492 128 G N 1.776 110.359 108.800 -0.362 0.000 2.176 128 G HA2 -0.206 3.754 3.960 0.001 0.000 0.232 128 G HA3 -0.206 3.754 3.960 0.001 0.000 0.232 128 G C 0.003 174.750 174.900 -0.255 0.000 0.986 128 G CA -0.383 44.338 45.100 -0.633 0.000 0.643 128 G HN 0.151 nan 8.290 nan 0.000 0.522 129 N N 0.150 118.772 118.700 -0.130 0.000 2.514 129 N HA 0.483 5.223 4.740 0.001 0.000 0.277 129 N C -0.525 174.867 175.510 -0.198 0.000 1.126 129 N CA -0.175 52.748 53.050 -0.212 0.000 0.978 129 N CB 1.953 40.256 38.487 -0.307 0.000 1.106 129 N HN 0.261 nan 8.380 nan 0.000 0.461 130 L N 3.069 124.058 121.223 -0.390 0.000 2.280 130 L HA 0.433 4.774 4.340 0.001 0.000 0.287 130 L C -1.382 175.210 176.870 -0.464 0.000 1.023 130 L CA -0.629 53.916 54.840 -0.491 0.000 0.819 130 L CB 0.347 42.015 42.059 -0.652 0.000 1.212 130 L HN 0.428 nan 8.230 nan 0.000 0.420 131 W N 6.606 127.815 121.300 -0.152 0.000 2.338 131 W HA 0.647 5.308 4.660 0.002 0.000 0.307 131 W C -0.458 176.001 176.519 -0.100 0.000 1.167 131 W CA -0.255 57.028 57.345 -0.104 0.000 1.208 131 W CB 0.718 30.109 29.460 -0.116 0.000 1.228 131 W HN 0.275 nan 8.180 nan 0.000 0.499 132 I N 2.864 123.504 120.570 0.116 0.000 2.545 132 I HA 0.387 4.557 4.170 0.001 0.000 0.292 132 I C 0.201 176.351 176.117 0.056 0.000 1.040 132 I CA -1.112 60.230 61.300 0.069 0.000 1.068 132 I CB 2.178 40.224 38.000 0.077 0.000 1.251 132 I HN 0.324 nan 8.210 nan 0.000 0.424 133 T N 1.819 116.367 114.554 -0.010 0.000 2.875 133 T HA 0.784 5.135 4.350 0.001 0.000 0.284 133 T C -0.202 174.459 174.700 -0.065 0.000 0.995 133 T CA -0.741 61.304 62.100 -0.091 0.000 1.060 133 T CB 1.736 70.511 68.868 -0.154 0.000 0.967 133 T HN 0.739 nan 8.240 nan 0.000 0.476 134 A N 4.323 127.082 122.820 -0.103 0.000 2.893 134 A HA 0.582 4.903 4.320 0.001 0.000 0.333 134 A C -1.914 175.572 177.584 -0.163 0.000 1.152 134 A CA -1.424 50.582 52.037 -0.051 0.000 0.782 134 A CB 0.951 20.037 19.000 0.142 0.000 1.108 134 A HN 0.676 nan 8.150 nan 0.000 0.469 135 P HA 0.100 nan 4.420 nan 0.000 0.235 135 P C 0.782 177.873 177.300 -0.348 0.000 1.177 135 P CA 0.894 63.646 63.100 -0.580 0.000 0.785 135 P CB 0.372 31.234 31.700 -1.398 0.000 0.885 136 A N 0.449 123.188 122.820 -0.134 0.000 2.259 136 A HA 0.579 4.900 4.320 0.001 0.000 0.278 136 A C 1.009 178.748 177.584 0.260 0.000 1.107 136 A CA -0.022 52.058 52.037 0.071 0.000 0.828 136 A CB -0.396 18.625 19.000 0.036 0.000 1.111 136 A HN 0.184 nan 8.150 nan 0.000 0.498 137 G N -0.913 108.043 108.800 0.260 0.000 2.516 137 G HA2 0.442 4.403 3.960 0.001 0.000 0.276 137 G HA3 0.442 4.403 3.960 0.001 0.000 0.276 137 G C -0.173 174.748 174.900 0.035 0.000 1.390 137 G CA -0.565 44.603 45.100 0.113 0.000 1.050 137 G HN 0.808 nan 8.290 nan 0.000 0.519 138 E N -0.704 119.473 120.200 -0.038 0.000 2.437 138 E HA 0.188 4.538 4.350 0.001 0.000 0.263 138 E C 0.868 177.438 176.600 -0.050 0.000 1.030 138 E CA -0.254 56.123 56.400 -0.037 0.000 0.934 138 E CB 1.002 30.662 29.700 -0.066 0.000 0.943 138 E HN 0.390 nan 8.360 nan 0.000 0.444 139 V N -0.021 119.858 119.914 -0.057 0.000 3.432 139 V HA 0.255 4.375 4.120 0.001 0.000 0.304 139 V C 0.565 176.567 176.094 -0.154 0.000 1.107 139 V CA -0.512 61.737 62.300 -0.086 0.000 1.153 139 V CB 0.301 32.074 31.823 -0.084 0.000 1.072 139 V HN 0.766 nan 8.190 nan 0.000 0.485 140 A N 2.991 125.681 122.820 -0.216 0.000 2.547 140 A HA 0.322 4.642 4.320 0.001 0.000 0.233 140 A C -0.521 176.791 177.584 -0.453 0.000 1.067 140 A CA -0.027 51.729 52.037 -0.467 0.000 0.763 140 A CB -0.668 17.962 19.000 -0.617 0.000 1.007 140 A HN 0.972 nan 8.150 nan 0.000 0.506 141 P HA 0.138 nan 4.420 nan 0.000 0.249 141 P C 0.450 177.550 177.300 -0.333 0.000 1.241 141 P CA 0.768 63.406 63.100 -0.771 0.000 0.781 141 P CB -0.320 31.130 31.700 -0.416 0.000 1.088 142 A N 0.864 123.548 122.820 -0.227 0.000 2.520 142 A HA 0.054 4.374 4.320 0.001 0.000 0.235 142 A C 0.327 177.857 177.584 -0.089 0.000 1.065 142 A CA 0.005 51.967 52.037 -0.125 0.000 0.764 142 A CB -0.215 18.721 19.000 -0.106 0.000 1.002 142 A HN 0.083 nan 8.150 nan 0.000 0.502 143 D N 0.841 121.214 120.400 -0.046 0.000 2.443 143 D HA 0.326 4.966 4.640 0.001 0.000 0.239 143 D C 0.610 176.906 176.300 -0.006 0.000 1.136 143 D CA 1.021 55.014 54.000 -0.012 0.000 0.879 143 D CB 0.798 41.596 40.800 -0.004 0.000 1.195 143 D HN 0.705 nan 8.370 nan 0.000 0.443 144 A N 2.212 125.044 122.820 0.019 0.000 2.492 144 A HA 0.404 4.724 4.320 0.001 0.000 0.254 144 A C 0.524 178.143 177.584 0.058 0.000 1.091 144 A CA 0.309 52.368 52.037 0.037 0.000 0.768 144 A CB 0.446 19.474 19.000 0.046 0.000 1.028 144 A HN 0.450 nan 8.150 nan 0.000 0.498 145 T N 0.204 114.813 114.554 0.091 0.000 2.802 145 T HA 0.673 5.023 4.350 0.001 0.000 0.311 145 T C -0.822 174.036 174.700 0.264 0.000 1.405 145 T CA 0.344 62.538 62.100 0.157 0.000 1.016 145 T CB 1.348 70.292 68.868 0.127 0.000 1.352 145 T HN 1.987 nan 8.240 nan 0.000 0.498 146 A N 0.784 123.807 122.820 0.338 0.000 2.564 146 A HA 0.770 5.090 4.320 0.001 0.000 0.288 146 A C 0.239 177.891 177.584 0.113 0.000 1.164 146 A CA -0.071 52.145 52.037 0.299 0.000 0.712 146 A CB 1.227 20.437 19.000 0.350 0.000 1.303 146 A HN 1.305 nan 8.150 nan 0.000 0.418 147 S N -0.020 115.535 115.700 -0.242 0.000 2.526 147 S HA 0.175 4.645 4.470 0.001 0.000 0.247 147 S C 0.847 175.427 174.600 -0.033 0.000 1.076 147 S CA -0.261 57.600 58.200 -0.564 0.000 1.105 147 S CB -0.223 62.382 63.200 -0.992 0.000 0.793 147 S HN 0.526 nan 8.310 nan 0.000 0.458 148 M N 1.115 120.782 119.600 0.111 0.000 2.229 148 M HA -0.013 4.468 4.480 0.001 0.000 0.264 148 M C 2.242 178.534 176.300 -0.014 0.000 1.063 148 M CA 1.435 56.737 55.300 0.003 0.000 1.114 148 M CB -0.843 31.669 32.600 -0.145 0.000 1.387 148 M HN 0.702 nan 8.290 nan 0.000 0.420 149 Q N -0.377 119.422 119.800 -0.001 0.000 2.514 149 Q HA 0.025 4.366 4.340 0.001 0.000 0.208 149 Q C -0.067 175.942 176.000 0.016 0.000 0.938 149 Q CA 0.116 55.928 55.803 0.014 0.000 0.892 149 Q CB 0.785 29.545 28.738 0.037 0.000 1.050 149 Q HN 0.175 nan 8.270 nan 0.000 0.595 150 E N 2.049 122.270 120.200 0.036 0.000 2.354 150 E HA 0.108 4.458 4.350 0.001 0.000 0.269 150 E C -0.874 175.675 176.600 -0.084 0.000 1.036 150 E CA 0.136 56.584 56.400 0.080 0.000 0.876 150 E CB 1.113 31.014 29.700 0.334 0.000 1.009 150 E HN 0.172 nan 8.360 nan 0.000 0.416 151 K N 2.934 123.332 120.400 -0.003 0.000 2.222 151 K HA 0.128 4.448 4.320 0.001 0.000 0.243 151 K C 0.063 176.666 176.600 0.005 0.000 1.160 151 K CA -0.124 56.127 56.287 -0.061 0.000 1.090 151 K CB -0.325 32.154 32.500 -0.036 0.000 1.694 151 K HN 0.378 nan 8.250 nan 0.000 0.361 152 F N -2.110 117.840 119.950 0.000 0.000 2.772 152 F HA 0.343 4.871 4.527 0.001 0.000 0.316 152 F C 0.637 176.421 175.800 -0.027 0.000 1.114 152 F CA -1.190 56.797 58.000 -0.022 0.000 1.191 152 F CB -0.156 38.834 39.000 -0.017 0.000 1.065 152 F HN 0.060 nan 8.300 nan 0.000 0.534 153 G N 1.138 109.827 108.800 -0.184 0.000 2.441 153 G HA2 0.433 4.394 3.960 0.001 0.000 0.243 153 G HA3 0.433 4.394 3.960 0.001 0.000 0.243 153 G C -0.474 174.430 174.900 0.007 0.000 1.281 153 G CA 0.010 45.037 45.100 -0.122 0.000 0.854 153 G HN 0.327 nan 8.290 nan 0.000 0.560 154 S N 0.070 115.729 115.700 -0.069 0.000 2.715 154 S HA 0.707 5.178 4.470 0.001 0.000 0.307 154 S C -0.641 173.816 174.600 -0.239 0.000 1.119 154 S CA -0.663 57.448 58.200 -0.148 0.000 0.937 154 S CB 1.556 64.556 63.200 -0.333 0.000 1.150 154 S HN 0.435 nan 8.310 nan 0.000 0.521 155 I N 1.568 121.970 120.570 -0.281 0.000 2.498 155 I HA 0.459 4.630 4.170 0.001 0.000 0.290 155 I C -1.340 174.595 176.117 -0.302 0.000 1.032 155 I CA -0.525 60.644 61.300 -0.217 0.000 1.073 155 I CB 1.152 39.096 38.000 -0.092 0.000 1.251 155 I HN 0.662 nan 8.210 nan 0.000 0.426 156 Y N 3.420 123.711 120.300 -0.015 0.000 2.598 156 Y HA 0.563 5.114 4.550 0.001 0.000 0.340 156 Y C 0.060 175.897 175.900 -0.106 0.000 1.038 156 Y CA -0.631 57.443 58.100 -0.044 0.000 1.100 156 Y CB 2.278 40.709 38.460 -0.048 0.000 1.281 156 Y HN 0.569 nan 8.280 nan 0.000 0.488 157 C N 3.293 122.580 119.300 -0.022 0.000 2.381 157 C HA 0.517 4.977 4.460 0.001 0.000 0.328 157 C C -1.268 173.586 174.990 -0.227 0.000 1.190 157 C CA -0.926 57.838 59.018 -0.423 0.000 1.369 157 C CB -1.254 25.954 27.740 -0.887 0.000 2.029 157 C HN 0.684 nan 8.230 nan 0.000 0.448 158 F N 6.913 126.644 119.950 -0.364 0.000 2.350 158 F HA 0.477 5.005 4.527 0.001 0.000 0.365 158 F C 0.918 176.552 175.800 -0.277 0.000 1.122 158 F CA -0.207 57.643 58.000 -0.250 0.000 1.139 158 F CB 0.857 39.741 39.000 -0.193 0.000 1.220 158 F HN 0.746 nan 8.300 nan 0.000 0.499 159 T N 0.764 114.944 114.554 -0.624 0.000 2.788 159 T HA 0.164 4.515 4.350 0.001 0.000 0.287 159 T C 1.458 175.787 174.700 -0.618 0.000 1.007 159 T CA 0.087 61.865 62.100 -0.536 0.000 1.005 159 T CB 1.065 69.720 68.868 -0.356 0.000 1.012 159 T HN 0.658 nan 8.240 nan 0.000 0.530 160 T N -1.834 112.501 114.554 -0.365 0.000 3.007 160 T HA -0.065 4.285 4.350 0.001 0.000 0.270 160 T C 1.058 175.616 174.700 -0.236 0.000 1.107 160 T CA 0.878 62.819 62.100 -0.266 0.000 1.118 160 T CB -0.406 68.371 68.868 -0.151 0.000 0.889 160 T HN 0.642 nan 8.240 nan 0.000 0.506 161 D N 1.373 121.628 120.400 -0.243 0.000 2.355 161 D HA 0.180 4.821 4.640 0.001 0.000 0.218 161 D C 1.703 177.889 176.300 -0.189 0.000 1.004 161 D CA 0.937 54.836 54.000 -0.168 0.000 0.880 161 D CB -0.071 40.652 40.800 -0.128 0.000 0.911 161 D HN 0.666 nan 8.370 nan 0.000 0.528 162 G N 1.117 109.697 108.800 -0.367 0.000 2.141 162 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 162 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 162 G C 0.155 174.958 174.900 -0.163 0.000 0.984 162 G CA -0.361 44.551 45.100 -0.314 0.000 0.660 162 G HN 0.310 nan 8.290 nan 0.000 0.525 163 Q N -0.654 119.006 119.800 -0.232 0.000 2.235 163 Q HA 0.644 4.985 4.340 0.001 0.000 0.250 163 Q C -0.075 175.939 176.000 0.023 0.000 0.909 163 Q CA -0.514 55.249 55.803 -0.066 0.000 0.910 163 Q CB 1.490 30.179 28.738 -0.081 0.000 1.223 163 Q HN 0.248 nan 8.270 nan 0.000 0.432 164 M N 4.033 123.706 119.600 0.121 0.000 2.103 164 M HA 0.369 4.849 4.480 0.001 0.000 0.350 164 M C -1.680 174.671 176.300 0.086 0.000 1.100 164 M CA -0.013 55.366 55.300 0.131 0.000 1.042 164 M CB 0.153 32.769 32.600 0.027 0.000 1.368 164 M HN 0.472 nan 8.290 nan 0.000 0.404 165 I N 3.049 123.672 120.570 0.089 0.000 2.354 165 I HA 0.301 4.471 4.170 0.001 0.000 0.292 165 I C 0.061 176.293 176.117 0.191 0.000 0.989 165 I CA -0.663 60.696 61.300 0.099 0.000 1.188 165 I CB 1.668 39.669 38.000 0.002 0.000 1.342 165 I HN 0.566 nan 8.210 nan 0.000 0.457 166 Q N 5.147 125.057 119.800 0.183 0.000 2.344 166 Q HA 0.137 4.478 4.340 0.001 0.000 0.253 166 Q C 0.784 176.760 176.000 -0.039 0.000 1.050 166 Q CA -0.345 55.459 55.803 0.002 0.000 0.912 166 Q CB 1.098 29.801 28.738 -0.058 0.000 1.258 166 Q HN 0.778 nan 8.270 nan 0.000 0.443 167 V N 0.285 120.167 119.914 -0.053 0.000 3.235 167 V HA 0.241 4.361 4.120 0.001 0.000 0.259 167 V C 0.276 176.340 176.094 -0.051 0.000 1.133 167 V CA 0.638 62.920 62.300 -0.029 0.000 1.128 167 V CB 0.250 32.088 31.823 0.025 0.000 0.757 167 V HN 0.639 nan 8.190 nan 0.000 0.469 168 D N -2.328 118.031 120.400 -0.069 0.000 2.710 168 D HA 0.582 5.222 4.640 0.001 0.000 0.276 168 D C -0.728 175.546 176.300 -0.042 0.000 1.267 168 D CA 0.456 54.440 54.000 -0.027 0.000 0.772 168 D CB 2.102 42.950 40.800 0.080 0.000 1.299 168 D HN 0.160 nan 8.370 nan 0.000 0.421 169 T N -0.813 113.694 114.554 -0.079 0.000 2.637 169 T HA 0.609 4.959 4.350 0.001 0.000 0.303 169 T C -0.948 173.609 174.700 -0.239 0.000 1.288 169 T CA 1.121 63.173 62.100 -0.080 0.000 1.040 169 T CB 0.261 69.085 68.868 -0.075 0.000 1.644 169 T HN 1.362 nan 8.240 nan 0.000 0.480 170 A N -0.099 122.626 122.820 -0.159 0.000 2.945 170 A HA -0.071 4.249 4.320 0.001 0.000 0.251 170 A C -0.188 177.201 177.584 -0.324 0.000 1.355 170 A CA 0.961 52.868 52.037 -0.216 0.000 0.905 170 A CB -2.735 16.108 19.000 -0.262 0.000 1.104 170 A HN 0.591 nan 8.150 nan 0.000 0.733 171 F N -0.263 119.572 119.950 -0.191 0.000 2.377 171 F HA 0.518 5.046 4.527 0.001 0.000 0.328 171 F C 1.083 176.776 175.800 -0.179 0.000 1.094 171 F CA 0.111 57.984 58.000 -0.213 0.000 1.093 171 F CB 1.151 40.009 39.000 -0.238 0.000 1.214 171 F HN 0.316 nan 8.300 nan 0.000 0.518 172 Q N 3.317 123.204 119.800 0.145 0.000 2.673 172 Q HA 0.234 4.574 4.340 0.001 0.000 0.224 172 Q C -1.108 174.987 176.000 0.157 0.000 1.226 172 Q CA -0.472 55.374 55.803 0.071 0.000 1.019 172 Q CB -0.258 28.532 28.738 0.088 0.000 1.312 172 Q HN 0.661 nan 8.270 nan 0.000 0.566 173 F N 2.808 122.686 119.950 -0.119 0.000 2.659 173 F HA -0.170 4.358 4.527 0.001 0.000 0.368 173 F C -2.284 173.451 175.800 -0.110 0.000 1.083 173 F CA -0.364 57.560 58.000 -0.126 0.000 1.195 173 F CB -0.229 38.699 39.000 -0.120 0.000 1.616 173 F HN 0.426 nan 8.300 nan 0.000 0.801 174 P HA 0.095 nan 4.420 nan 0.000 0.271 174 P C -0.257 176.894 177.300 -0.248 0.000 1.216 174 P CA 0.234 63.144 63.100 -0.317 0.000 0.771 174 P CB 1.569 32.961 31.700 -0.514 0.000 0.864 175 N N 1.917 120.552 118.700 -0.110 0.000 3.192 175 N HA 0.123 4.864 4.740 0.001 0.000 0.177 175 N C 0.637 176.129 175.510 -0.030 0.000 1.460 175 N CA 0.271 53.306 53.050 -0.024 0.000 1.146 175 N CB -0.182 38.389 38.487 0.139 0.000 1.095 175 N HN 0.424 nan 8.380 nan 0.000 0.559 176 G N 1.156 109.958 108.800 0.003 0.000 2.594 176 G HA2 0.448 4.409 3.960 0.001 0.000 0.243 176 G HA3 0.448 4.409 3.960 0.001 0.000 0.243 176 G C -0.464 174.404 174.900 -0.053 0.000 1.229 176 G CA -0.047 45.051 45.100 -0.004 0.000 0.843 176 G HN 0.458 nan 8.290 nan 0.000 0.578 177 I N -0.225 120.317 120.570 -0.046 0.000 2.842 177 I HA 0.654 4.824 4.170 0.001 0.000 0.297 177 I C -0.716 175.367 176.117 -0.056 0.000 1.380 177 I CA -0.728 60.529 61.300 -0.072 0.000 1.018 177 I CB 2.005 39.977 38.000 -0.046 0.000 1.311 177 I HN 0.893 nan 8.210 nan 0.000 0.439 178 A N 5.356 128.115 122.820 -0.101 0.000 2.610 178 A HA 0.818 5.138 4.320 0.001 0.000 0.291 178 A C -2.078 175.479 177.584 -0.044 0.000 1.086 178 A CA -0.535 51.478 52.037 -0.040 0.000 0.677 178 A CB 1.915 20.820 19.000 -0.159 0.000 1.278 178 A HN 0.424 nan 8.150 nan 0.000 0.414 179 V N 1.207 121.147 119.914 0.043 0.000 2.540 179 V HA 0.608 4.729 4.120 0.001 0.000 0.302 179 V C 0.123 176.054 176.094 -0.271 0.000 1.035 179 V CA -0.613 61.563 62.300 -0.207 0.000 0.873 179 V CB 1.674 33.293 31.823 -0.341 0.000 0.992 179 V HN 0.915 nan 8.190 nan 0.000 0.428 180 R N 3.640 123.847 120.500 -0.488 0.000 2.346 180 R HA 0.496 4.837 4.340 0.001 0.000 0.311 180 R C -0.897 175.051 176.300 -0.588 0.000 0.983 180 R CA -0.515 55.157 56.100 -0.714 0.000 0.880 180 R CB 0.809 30.727 30.300 -0.637 0.000 1.100 180 R HN 0.826 nan 8.270 nan 0.000 0.453 181 H N 3.574 122.462 119.070 -0.303 0.000 2.616 181 H HA 0.291 4.848 4.556 0.000 0.000 0.353 181 H C 0.360 175.658 175.328 -0.050 0.000 1.170 181 H CA -0.799 55.154 56.048 -0.158 0.000 1.212 181 H CB 1.562 31.164 29.762 -0.268 0.000 1.653 181 H HN 0.350 nan 8.280 nan 0.000 0.537 182 M N 1.061 120.725 119.600 0.107 0.000 2.157 182 M HA -0.059 4.421 4.480 0.001 0.000 0.304 182 M C 1.579 177.904 176.300 0.042 0.000 1.171 182 M CA -0.015 55.286 55.300 0.002 0.000 1.157 182 M CB 0.040 32.608 32.600 -0.053 0.000 1.403 182 M HN 0.628 nan 8.290 nan 0.000 0.473 183 N N 1.319 120.022 118.700 0.004 0.000 2.205 183 N HA -0.204 4.536 4.740 0.001 0.000 0.186 183 N C 0.663 176.193 175.510 0.034 0.000 1.015 183 N CA 1.831 54.893 53.050 0.020 0.000 0.862 183 N CB -0.024 38.463 38.487 0.000 0.000 0.986 183 N HN 0.657 nan 8.380 nan 0.000 0.429 184 D N -2.163 118.255 120.400 0.030 0.000 2.349 184 D HA 0.163 4.803 4.640 0.001 0.000 0.224 184 D C 1.254 177.594 176.300 0.066 0.000 1.029 184 D CA 0.670 54.690 54.000 0.033 0.000 0.879 184 D CB -0.320 40.490 40.800 0.017 0.000 0.906 184 D HN 0.253 nan 8.370 nan 0.000 0.528 185 G N 0.190 109.065 108.800 0.125 0.000 2.176 185 G HA2 -0.309 3.651 3.960 0.001 0.000 0.232 185 G HA3 -0.309 3.651 3.960 0.001 0.000 0.232 185 G C 0.262 175.322 174.900 0.267 0.000 0.986 185 G CA -0.128 45.106 45.100 0.224 0.000 0.643 185 G HN 0.574 nan 8.290 nan 0.000 0.522 186 R N 1.318 121.934 120.500 0.192 0.000 2.389 186 R HA 0.453 4.794 4.340 0.001 0.000 0.295 186 R C -2.370 174.073 176.300 0.238 0.000 1.075 186 R CA -1.527 54.687 56.100 0.190 0.000 1.005 186 R CB 0.499 30.858 30.300 0.097 0.000 0.987 186 R HN 0.045 nan 8.270 nan 0.000 0.452 187 P HA -0.076 nan 4.420 nan 0.000 0.264 187 P C -1.211 176.096 177.300 0.011 0.000 1.193 187 P CA 0.548 63.649 63.100 0.002 0.000 0.763 187 P CB 0.291 32.014 31.700 0.038 0.000 0.810 188 Y N 3.885 124.028 120.300 -0.262 0.000 2.569 188 Y HA 0.139 4.690 4.550 0.001 0.000 0.278 188 Y C 0.469 176.246 175.900 -0.205 0.000 1.130 188 Y CA -0.042 57.950 58.100 -0.180 0.000 1.280 188 Y CB 0.835 39.204 38.460 -0.152 0.000 1.379 188 Y HN 0.328 nan 8.280 nan 0.000 0.508 189 Q N 1.043 120.546 119.800 -0.495 0.000 2.379 189 Q HA 0.447 4.788 4.340 0.001 0.000 0.278 189 Q C -2.194 173.507 176.000 -0.499 0.000 1.068 189 Q CA -1.137 54.324 55.803 -0.569 0.000 0.816 189 Q CB 2.719 30.995 28.738 -0.769 0.000 1.387 189 Q HN 0.283 nan 8.270 nan 0.000 0.413 190 L N 2.517 123.473 121.223 -0.445 0.000 2.307 190 L HA 0.550 4.890 4.340 0.001 0.000 0.284 190 L C -1.453 175.251 176.870 -0.276 0.000 1.023 190 L CA -0.697 53.874 54.840 -0.448 0.000 0.810 190 L CB 1.422 43.108 42.059 -0.622 0.000 1.231 190 L HN 0.669 nan 8.230 nan 0.000 0.423 191 I N 6.193 126.580 120.570 -0.305 0.000 2.404 191 I HA 0.463 4.634 4.170 0.001 0.000 0.293 191 I C -0.547 175.452 176.117 -0.196 0.000 0.992 191 I CA -0.618 60.478 61.300 -0.338 0.000 1.149 191 I CB 1.677 39.331 38.000 -0.576 0.000 1.315 191 I HN 0.267 nan 8.210 nan 0.000 0.446 192 V N 4.958 124.817 119.914 -0.093 0.000 2.588 192 V HA 0.640 4.761 4.120 0.001 0.000 0.304 192 V C 0.266 176.330 176.094 -0.051 0.000 1.042 192 V CA -0.823 61.414 62.300 -0.105 0.000 0.877 192 V CB 1.912 33.632 31.823 -0.171 0.000 0.996 192 V HN 0.864 nan 8.190 nan 0.000 0.425 193 A N 3.464 126.237 122.820 -0.078 0.000 2.320 193 A HA 0.610 4.931 4.320 0.001 0.000 0.287 193 A C 0.002 177.591 177.584 0.010 0.000 1.181 193 A CA -0.298 51.740 52.037 0.001 0.000 0.831 193 A CB 0.337 19.343 19.000 0.009 0.000 1.102 193 A HN 0.886 nan 8.150 nan 0.000 0.513 194 E N 3.794 124.086 120.200 0.152 0.000 2.063 194 E HA 0.296 4.646 4.350 0.001 0.000 0.265 194 E C 0.882 177.589 176.600 0.178 0.000 0.919 194 E CA -0.438 56.077 56.400 0.192 0.000 0.756 194 E CB 0.615 30.598 29.700 0.472 0.000 1.120 194 E HN 0.816 nan 8.360 nan 0.000 0.414 195 M N 6.436 126.130 119.600 0.158 0.000 2.399 195 M HA -0.102 4.378 4.480 0.001 0.000 0.263 195 M C -0.972 175.360 176.300 0.053 0.000 1.067 195 M CA 2.131 57.495 55.300 0.107 0.000 1.084 195 M CB -0.589 32.062 32.600 0.085 0.000 1.252 195 M HN 0.395 nan 8.290 nan 0.000 0.454 196 P HA -0.118 nan 4.420 nan 0.000 0.220 196 P C 1.058 178.370 177.300 0.020 0.000 1.148 196 P CA 2.208 65.299 63.100 -0.016 0.000 0.803 196 P CB -0.717 30.959 31.700 -0.040 0.000 0.782 197 T N -4.109 110.494 114.554 0.082 0.000 3.118 197 T HA 0.063 4.414 4.350 0.001 0.000 0.260 197 T C 0.845 175.595 174.700 0.082 0.000 1.139 197 T CA 0.006 62.165 62.100 0.099 0.000 1.085 197 T CB -0.729 68.247 68.868 0.180 0.000 0.934 197 T HN -0.061 nan 8.240 nan 0.000 0.518 198 K N 0.491 120.934 120.400 0.071 0.000 3.129 198 K HA -0.123 4.197 4.320 0.001 0.000 0.273 198 K C -0.591 176.052 176.600 0.073 0.000 1.123 198 K CA 0.841 57.171 56.287 0.072 0.000 0.800 198 K CB -2.007 30.524 32.500 0.050 0.000 1.238 198 K HN 0.611 nan 8.250 nan 0.000 0.492 199 K N 0.242 120.675 120.400 0.054 0.000 2.318 199 K HA 0.615 4.935 4.320 0.001 0.000 0.249 199 K C 0.070 176.624 176.600 -0.076 0.000 0.942 199 K CA -0.840 55.390 56.287 -0.095 0.000 0.808 199 K CB 1.718 34.100 32.500 -0.197 0.000 1.189 199 K HN -0.040 nan 8.250 nan 0.000 0.428 200 L N 2.369 123.457 121.223 -0.224 0.000 2.325 200 L HA 0.462 4.803 4.340 0.001 0.000 0.281 200 L C -1.167 175.611 176.870 -0.153 0.000 1.004 200 L CA -0.799 53.978 54.840 -0.105 0.000 0.823 200 L CB 0.840 42.832 42.059 -0.111 0.000 1.236 200 L HN 0.498 nan 8.230 nan 0.000 0.415 201 W N 1.846 123.102 121.300 -0.074 0.000 2.516 201 W HA 0.583 5.244 4.660 0.001 0.000 0.343 201 W C 0.286 176.695 176.519 -0.183 0.000 1.094 201 W CA -0.269 57.022 57.345 -0.090 0.000 1.250 201 W CB 1.941 31.389 29.460 -0.019 0.000 1.308 201 W HN 0.445 nan 8.180 nan 0.000 0.588 202 S N 1.065 116.763 115.700 -0.003 0.000 2.570 202 S HA 0.805 5.276 4.470 0.001 0.000 0.286 202 S C -1.628 172.841 174.600 -0.218 0.000 1.099 202 S CA -0.837 57.278 58.200 -0.142 0.000 0.913 202 S CB 1.640 64.738 63.200 -0.169 0.000 1.085 202 S HN 0.363 nan 8.310 nan 0.000 0.480 203 Y N -0.460 119.752 120.300 -0.147 0.000 2.562 203 Y HA 0.464 5.015 4.550 0.001 0.000 0.345 203 Y C -0.711 175.059 175.900 -0.217 0.000 1.045 203 Y CA -1.037 56.988 58.100 -0.125 0.000 1.028 203 Y CB 1.443 39.825 38.460 -0.130 0.000 1.297 203 Y HN 0.594 nan 8.280 nan 0.000 0.463 204 D N 2.552 122.969 120.400 0.027 0.000 2.277 204 D HA 0.334 4.975 4.640 0.001 0.000 0.249 204 D C -0.324 175.952 176.300 -0.039 0.000 1.134 204 D CA 0.066 54.038 54.000 -0.046 0.000 0.863 204 D CB 1.415 42.239 40.800 0.040 0.000 1.143 204 D HN 0.397 nan 8.370 nan 0.000 0.458 205 I N 3.060 123.571 120.570 -0.098 0.000 2.325 205 I HA 0.050 4.221 4.170 0.001 0.000 0.291 205 I C 1.490 177.624 176.117 0.028 0.000 1.019 205 I CA -0.320 60.923 61.300 -0.095 0.000 1.302 205 I CB 0.996 38.872 38.000 -0.207 0.000 1.401 205 I HN 0.020 nan 8.210 nan 0.000 0.485 206 K N 4.423 124.858 120.400 0.059 0.000 2.354 206 K HA 0.391 4.711 4.320 0.001 0.000 0.194 206 K C 0.523 177.173 176.600 0.083 0.000 1.038 206 K CA -0.001 56.330 56.287 0.073 0.000 1.052 206 K CB 1.178 33.718 32.500 0.067 0.000 0.861 206 K HN 0.898 nan 8.250 nan 0.000 0.535 207 G N 1.147 110.017 108.800 0.115 0.000 2.327 207 G HA2 0.116 4.076 3.960 0.001 0.000 0.291 207 G HA3 0.116 4.076 3.960 0.001 0.000 0.291 207 G C -3.173 171.830 174.900 0.172 0.000 1.290 207 G CA -1.021 44.151 45.100 0.119 0.000 0.857 207 G HN -0.296 nan 8.290 nan 0.000 0.520 208 P HA 0.359 nan 4.420 nan 0.000 0.260 208 P C 0.688 177.981 177.300 -0.011 0.000 1.185 208 P CA 1.824 64.936 63.100 0.020 0.000 0.763 208 P CB 1.001 32.671 31.700 -0.051 0.000 0.776 209 A N 3.066 125.819 122.820 -0.112 0.000 2.816 209 A HA -0.275 4.046 4.320 0.001 0.000 0.270 209 A C 0.105 177.770 177.584 0.135 0.000 1.413 209 A CA 1.171 53.146 52.037 -0.104 0.000 0.866 209 A CB -2.354 16.549 19.000 -0.161 0.000 1.032 209 A HN 0.588 nan 8.150 nan 0.000 0.642 210 K N 0.341 120.892 120.400 0.252 0.000 2.464 210 K HA 0.639 4.960 4.320 0.001 0.000 0.252 210 K C -0.216 176.469 176.600 0.142 0.000 1.000 210 K CA -0.082 56.299 56.287 0.157 0.000 0.951 210 K CB 0.980 33.544 32.500 0.106 0.000 1.183 210 K HN 0.685 nan 8.250 nan 0.000 0.445 211 I N -0.734 119.885 120.570 0.081 0.000 2.608 211 I HA 0.548 4.719 4.170 0.001 0.000 0.295 211 I C -0.663 175.509 176.117 0.093 0.000 1.049 211 I CA -0.827 60.476 61.300 0.005 0.000 1.063 211 I CB 2.008 39.862 38.000 -0.243 0.000 1.248 211 I HN 0.462 nan 8.210 nan 0.000 0.424 212 E N 2.317 122.605 120.200 0.146 0.000 2.442 212 E HA 0.401 4.752 4.350 0.001 0.000 0.271 212 E C -1.054 175.644 176.600 0.162 0.000 1.002 212 E CA -1.163 55.330 56.400 0.156 0.000 0.864 212 E CB 0.960 30.716 29.700 0.094 0.000 1.573 212 E HN 0.665 nan 8.360 nan 0.000 0.456 213 N N 1.493 120.256 118.700 0.105 0.000 2.714 213 N HA -0.186 4.554 4.740 0.001 0.000 0.253 213 N C -0.798 174.724 175.510 0.019 0.000 1.024 213 N CA 0.891 53.978 53.050 0.062 0.000 0.726 213 N CB -0.886 37.635 38.487 0.055 0.000 0.908 213 N HN 0.425 nan 8.380 nan 0.000 0.542 214 K N 1.184 121.579 120.400 -0.009 0.000 2.451 214 K HA 0.119 4.439 4.320 0.001 0.000 0.280 214 K C -0.045 176.544 176.600 -0.019 0.000 1.020 214 K CA 0.497 56.660 56.287 -0.207 0.000 1.008 214 K CB 0.528 32.902 32.500 -0.210 0.000 0.917 214 K HN 0.143 nan 8.250 nan 0.000 0.478 215 K N 1.977 122.380 120.400 0.005 0.000 2.555 215 K HA 0.260 4.581 4.320 0.001 0.000 0.279 215 K C -1.422 175.106 176.600 -0.120 0.000 0.986 215 K CA -1.031 55.264 56.287 0.013 0.000 0.880 215 K CB 1.970 34.459 32.500 -0.018 0.000 1.474 215 K HN 0.182 nan 8.250 nan 0.000 0.433 216 V N 1.990 121.661 119.914 -0.404 0.000 2.427 216 V HA 0.033 4.154 4.120 0.001 0.000 0.268 216 V C 0.149 176.040 176.094 -0.338 0.000 1.046 216 V CA 0.105 61.986 62.300 -0.698 0.000 0.970 216 V CB 0.473 31.824 31.823 -0.788 0.000 1.001 216 V HN 0.817 nan 8.190 nan 0.000 0.476 217 W N 5.086 126.110 121.300 -0.460 0.000 2.539 217 W HA 0.410 5.070 4.660 0.000 0.000 0.281 217 W C 0.987 177.278 176.519 -0.381 0.000 1.220 217 W CA 0.834 57.979 57.345 -0.333 0.000 1.332 217 W CB 0.316 29.616 29.460 -0.266 0.000 1.095 217 W HN 0.623 nan 8.180 nan 0.000 0.571 218 G N -0.743 107.838 108.800 -0.365 0.000 2.690 218 G HA2 0.394 4.355 3.960 0.001 0.000 0.291 218 G HA3 0.394 4.355 3.960 0.001 0.000 0.291 218 G C -2.094 172.472 174.900 -0.556 0.000 1.403 218 G CA -0.748 44.025 45.100 -0.545 0.000 0.864 218 G HN 0.030 nan 8.290 nan 0.000 0.480 219 H N 0.875 119.972 119.070 0.045 0.000 2.539 219 H HA 0.325 4.881 4.556 0.001 0.000 0.332 219 H C -0.320 175.152 175.328 0.239 0.000 1.031 219 H CA -0.478 55.616 56.048 0.078 0.000 1.206 219 H CB 2.004 31.781 29.762 0.025 0.000 1.446 219 H HN 0.165 nan 8.280 nan 0.000 0.496 220 I N 5.363 126.098 120.570 0.274 0.000 2.371 220 I HA 0.148 4.318 4.170 0.001 0.000 0.290 220 I C -1.960 174.275 176.117 0.195 0.000 1.028 220 I CA -2.306 59.163 61.300 0.282 0.000 1.345 220 I CB 0.665 38.798 38.000 0.221 0.000 1.407 220 I HN 0.243 nan 8.210 nan 0.000 0.501 221 P HA 0.318 nan 4.420 nan 0.000 0.269 221 P C 0.106 177.511 177.300 0.175 0.000 1.215 221 P CA 0.373 63.532 63.100 0.098 0.000 0.780 221 P CB 0.580 32.283 31.700 0.006 0.000 0.898 222 G N 0.927 109.805 108.800 0.131 0.000 2.690 222 G HA2 -0.002 3.958 3.960 0.001 0.000 0.686 222 G HA3 -0.002 3.958 3.960 0.001 0.000 0.686 222 G C 0.164 175.084 174.900 0.035 0.000 1.277 222 G CA -0.115 45.109 45.100 0.207 0.000 0.799 222 G HN 0.691 nan 8.290 nan 0.000 0.613 223 T N -2.140 112.440 114.554 0.043 0.000 3.145 223 T HA 0.370 4.720 4.350 0.001 0.000 0.281 223 T C 0.886 175.544 174.700 -0.070 0.000 1.003 223 T CA 0.755 62.823 62.100 -0.054 0.000 0.901 223 T CB -0.269 68.599 68.868 -0.000 0.000 1.112 223 T HN 1.406 nan 8.240 nan 0.000 0.535 224 H N 0.613 119.717 119.070 0.057 0.000 2.730 224 H HA 0.368 4.924 4.556 0.001 0.000 0.376 224 H C -0.077 175.313 175.328 0.102 0.000 1.299 224 H CA -0.312 55.781 56.048 0.075 0.000 1.447 224 H CB 0.652 30.464 29.762 0.083 0.000 1.493 224 H HN 0.378 nan 8.280 nan 0.000 0.619 225 E N 0.274 120.592 120.200 0.196 0.000 2.324 225 E HA 0.362 4.713 4.350 0.001 0.000 0.271 225 E C 0.208 177.003 176.600 0.324 0.000 1.028 225 E CA 0.558 57.053 56.400 0.158 0.000 0.890 225 E CB 0.072 29.883 29.700 0.185 0.000 1.004 225 E HN 0.895 nan 8.360 nan 0.000 0.431 226 G N 2.274 111.150 108.800 0.127 0.000 2.255 226 G HA2 0.332 4.293 3.960 0.001 0.000 0.216 226 G HA3 0.332 4.293 3.960 0.001 0.000 0.216 226 G C 0.119 175.075 174.900 0.094 0.000 1.307 226 G CA -0.380 44.845 45.100 0.207 0.000 1.162 226 G HN 1.234 nan 8.290 nan 0.000 0.494 227 G N -1.532 107.433 108.800 0.276 0.000 2.320 227 G HA2 0.586 4.547 3.960 0.001 0.000 0.274 227 G HA3 0.586 4.547 3.960 0.001 0.000 0.274 227 G C 0.172 175.217 174.900 0.242 0.000 1.324 227 G CA 1.037 46.262 45.100 0.209 0.000 0.957 227 G HN 2.448 nan 8.290 nan 0.000 0.481 228 A N 0.026 122.956 122.820 0.184 0.000 2.524 228 A HA 0.508 4.829 4.320 0.001 0.000 0.250 228 A C 0.655 178.325 177.584 0.144 0.000 1.078 228 A CA 1.562 53.700 52.037 0.170 0.000 0.761 228 A CB 0.278 19.354 19.000 0.127 0.000 1.012 228 A HN 0.788 nan 8.150 nan 0.000 0.500 229 D N 1.898 122.393 120.400 0.159 0.000 3.305 229 D HA 0.366 5.006 4.640 0.001 0.000 0.221 229 D C 1.090 177.457 176.300 0.111 0.000 1.187 229 D CA 0.814 54.895 54.000 0.136 0.000 1.276 229 D CB 0.128 41.031 40.800 0.172 0.000 0.924 229 D HN 0.644 nan 8.370 nan 0.000 0.189 230 G N 0.178 109.051 108.800 0.122 0.000 2.539 230 G HA2 0.546 4.507 3.960 0.001 0.000 0.258 230 G HA3 0.546 4.507 3.960 0.001 0.000 0.258 230 G C 0.046 175.002 174.900 0.093 0.000 1.202 230 G CA -0.089 45.076 45.100 0.108 0.000 0.851 230 G HN 0.487 nan 8.290 nan 0.000 0.556 231 M N -0.391 119.250 119.600 0.068 0.000 2.644 231 M HA 0.727 5.208 4.480 0.001 0.000 0.273 231 M C -2.190 174.123 176.300 0.023 0.000 1.253 231 M CA -1.017 54.293 55.300 0.017 0.000 0.852 231 M CB 2.854 35.404 32.600 -0.082 0.000 1.708 231 M HN 0.348 nan 8.290 nan 0.000 0.471 232 D N 0.366 120.755 120.400 -0.019 0.000 2.663 232 D HA 0.509 5.149 4.640 0.001 0.000 0.233 232 D C -1.996 174.306 176.300 0.003 0.000 1.240 232 D CA -0.190 53.843 54.000 0.055 0.000 0.774 232 D CB 2.265 43.218 40.800 0.256 0.000 1.443 232 D HN 0.518 nan 8.370 nan 0.000 0.441 233 F N 1.394 121.435 119.950 0.152 0.000 2.379 233 F HA 0.233 4.761 4.527 0.001 0.000 0.332 233 F C 1.135 176.969 175.800 0.056 0.000 1.096 233 F CA -0.456 57.617 58.000 0.121 0.000 1.105 233 F CB 0.932 39.972 39.000 0.066 0.000 1.189 233 F HN 0.144 nan 8.300 nan 0.000 0.515 234 D N 0.203 120.791 120.400 0.313 0.000 2.466 234 D HA 0.112 4.753 4.640 0.001 0.000 0.262 234 D C 0.657 177.001 176.300 0.073 0.000 1.177 234 D CA -0.546 53.486 54.000 0.054 0.000 1.035 234 D CB 0.167 41.230 40.800 0.439 0.000 1.105 234 D HN 0.722 nan 8.370 nan 0.000 0.551 235 E N -1.109 119.087 120.200 -0.007 0.000 2.409 235 E HA -0.163 4.188 4.350 0.001 0.000 0.198 235 E C -0.075 176.565 176.600 0.066 0.000 1.024 235 E CA 0.749 57.160 56.400 0.018 0.000 0.861 235 E CB -0.260 29.432 29.700 -0.014 0.000 0.788 235 E HN 0.278 nan 8.360 nan 0.000 0.521 236 D N 0.682 121.156 120.400 0.124 0.000 2.368 236 D HA 0.066 4.706 4.640 0.001 0.000 0.218 236 D C -0.291 176.107 176.300 0.163 0.000 1.112 236 D CA -0.111 53.965 54.000 0.127 0.000 0.834 236 D CB 0.156 41.038 40.800 0.137 0.000 0.953 236 D HN 0.045 nan 8.370 nan 0.000 0.505 237 N N 0.629 119.435 118.700 0.177 0.000 2.776 237 N HA -0.200 4.540 4.740 0.001 0.000 0.250 237 N C -0.811 174.998 175.510 0.498 0.000 1.112 237 N CA 0.422 53.592 53.050 0.199 0.000 0.733 237 N CB -2.010 36.466 38.487 -0.018 0.000 1.097 237 N HN 0.410 nan 8.380 nan 0.000 0.558 238 N N 0.310 119.306 118.700 0.494 0.000 2.499 238 N HA 0.380 5.121 4.740 0.001 0.000 0.281 238 N C -0.147 175.661 175.510 0.497 0.000 1.098 238 N CA -0.493 52.853 53.050 0.492 0.000 0.979 238 N CB 1.049 39.814 38.487 0.464 0.000 1.121 238 N HN 0.118 nan 8.380 nan 0.000 0.466 239 L N 3.385 124.848 121.223 0.400 0.000 2.272 239 L HA 0.432 4.772 4.340 0.001 0.000 0.289 239 L C -1.467 175.489 176.870 0.145 0.000 1.032 239 L CA -0.453 54.409 54.840 0.036 0.000 0.810 239 L CB 0.621 42.594 42.059 -0.143 0.000 1.205 239 L HN 0.415 nan 8.230 nan 0.000 0.422 240 L N 6.115 127.357 121.223 0.033 0.000 2.275 240 L HA 0.598 4.939 4.340 0.001 0.000 0.288 240 L C -0.592 176.312 176.870 0.057 0.000 1.046 240 L CA -0.176 54.673 54.840 0.014 0.000 0.805 240 L CB 1.717 43.705 42.059 -0.117 0.000 1.193 240 L HN 0.307 nan 8.230 nan 0.000 0.426 241 V N 2.488 122.479 119.914 0.129 0.000 2.531 241 V HA 0.651 4.771 4.120 0.001 0.000 0.301 241 V C 0.174 176.360 176.094 0.153 0.000 1.034 241 V CA -1.057 61.333 62.300 0.149 0.000 0.865 241 V CB 1.704 33.670 31.823 0.239 0.000 0.995 241 V HN 0.826 nan 8.190 nan 0.000 0.424 242 A N 3.571 126.481 122.820 0.149 0.000 2.451 242 A HA 0.287 4.607 4.320 0.001 0.000 0.266 242 A C 0.391 178.097 177.584 0.202 0.000 1.119 242 A CA 0.047 52.184 52.037 0.168 0.000 0.786 242 A CB -0.379 18.728 19.000 0.179 0.000 1.061 242 A HN 0.942 nan 8.150 nan 0.000 0.503 243 N N 2.968 121.786 118.700 0.196 0.000 2.801 243 N HA 0.143 4.884 4.740 0.001 0.000 0.235 243 N C -0.619 175.053 175.510 0.271 0.000 1.069 243 N CA -0.548 52.651 53.050 0.249 0.000 0.946 243 N CB 0.197 38.810 38.487 0.210 0.000 1.212 243 N HN 0.766 nan 8.380 nan 0.000 0.509 244 W N 3.744 125.116 121.300 0.119 0.000 2.417 244 W HA 0.129 4.790 4.660 0.001 0.000 0.332 244 W C 1.307 177.901 176.519 0.125 0.000 1.413 244 W CA 1.753 59.153 57.345 0.092 0.000 1.299 244 W CB 0.291 29.800 29.460 0.082 0.000 1.304 244 W HN 0.743 nan 8.180 nan 0.000 0.565 245 G N 2.243 110.978 108.800 -0.108 0.000 2.213 245 G HA2 -0.378 3.582 3.960 0.001 0.000 0.236 245 G HA3 -0.378 3.582 3.960 0.001 0.000 0.236 245 G C 1.034 175.670 174.900 -0.440 0.000 0.991 245 G CA 0.526 45.544 45.100 -0.137 0.000 0.629 245 G HN 1.069 nan 8.290 nan 0.000 0.517 246 S N -0.604 114.785 115.700 -0.518 0.000 2.517 246 S HA 0.458 4.928 4.470 0.001 0.000 0.214 246 S C 1.538 176.056 174.600 -0.135 0.000 0.991 246 S CA 1.287 59.194 58.200 -0.488 0.000 0.906 246 S CB 0.081 63.061 63.200 -0.367 0.000 0.789 246 S HN 1.543 nan 8.310 nan 0.000 0.513 247 S N 0.208 115.773 115.700 -0.226 0.000 3.228 247 S HA -0.151 4.320 4.470 0.001 0.000 0.282 247 S C -0.383 173.886 174.600 -0.551 0.000 1.286 247 S CA 1.240 59.209 58.200 -0.386 0.000 1.066 247 S CB -1.879 61.068 63.200 -0.422 0.000 1.277 247 S HN 0.929 nan 8.310 nan 0.000 0.661 248 H N -1.040 117.884 119.070 -0.244 0.000 2.865 248 H HA 0.736 5.293 4.556 0.001 0.000 0.372 248 H C -0.218 175.045 175.328 -0.109 0.000 1.173 248 H CA -0.592 55.337 56.048 -0.198 0.000 1.147 248 H CB 0.872 30.543 29.762 -0.151 0.000 1.805 248 H HN 0.202 nan 8.280 nan 0.000 0.553 249 I N 2.327 122.914 120.570 0.028 0.000 2.378 249 I HA 0.183 4.354 4.170 0.001 0.000 0.291 249 I C -0.386 175.746 176.117 0.026 0.000 0.992 249 I CA -0.751 60.572 61.300 0.039 0.000 1.154 249 I CB 1.157 39.165 38.000 0.014 0.000 1.315 249 I HN 0.428 nan 8.210 nan 0.000 0.448 250 E N 5.985 126.214 120.200 0.050 0.000 2.277 250 E HA 0.400 4.751 4.350 0.001 0.000 0.274 250 E C -0.819 175.753 176.600 -0.047 0.000 1.022 250 E CA -0.576 55.800 56.400 -0.040 0.000 0.853 250 E CB 2.337 32.030 29.700 -0.011 0.000 1.086 250 E HN 0.177 nan 8.360 nan 0.000 0.397 251 V N 3.693 123.508 119.914 -0.165 0.000 2.378 251 V HA 0.339 4.460 4.120 0.001 0.000 0.288 251 V C -0.641 175.385 176.094 -0.112 0.000 1.016 251 V CA -0.643 61.630 62.300 -0.045 0.000 0.840 251 V CB 0.145 31.983 31.823 0.025 0.000 0.994 251 V HN 0.450 nan 8.190 nan 0.000 0.431 252 F N 2.141 122.172 119.950 0.135 0.000 2.458 252 F HA 0.760 5.287 4.527 0.000 0.000 0.330 252 F C 1.125 177.049 175.800 0.207 0.000 1.082 252 F CA -0.297 57.783 58.000 0.134 0.000 0.995 252 F CB 1.617 40.723 39.000 0.177 0.000 1.170 252 F HN 0.579 nan 8.300 nan 0.000 0.478 253 G N 1.718 110.702 108.800 0.306 0.000 2.616 253 G HA2 0.305 4.266 3.960 0.001 0.000 0.268 253 G HA3 0.305 4.266 3.960 0.001 0.000 0.268 253 G C -2.044 173.078 174.900 0.370 0.000 1.213 253 G CA -1.233 44.034 45.100 0.278 0.000 0.926 253 G HN 0.432 nan 8.290 nan 0.000 0.523 254 P HA -0.064 nan 4.420 nan 0.000 0.217 254 P C 0.882 178.445 177.300 0.439 0.000 1.148 254 P CA 1.098 64.447 63.100 0.416 0.000 0.828 254 P CB 0.267 32.126 31.700 0.263 0.000 0.783 255 D N -1.502 119.016 120.400 0.195 0.000 2.328 255 D HA 0.132 4.772 4.640 0.001 0.000 0.221 255 D C 1.495 177.528 176.300 -0.445 0.000 1.072 255 D CA 0.810 54.826 54.000 0.026 0.000 0.850 255 D CB -0.029 40.774 40.800 0.005 0.000 0.922 255 D HN 0.075 nan 8.370 nan 0.000 0.516 256 G N 0.858 109.186 108.800 -0.786 0.000 2.566 256 G HA2 -0.113 3.847 3.960 0.001 0.000 0.280 256 G HA3 -0.113 3.847 3.960 0.001 0.000 0.280 256 G C 0.783 175.311 174.900 -0.619 0.000 1.225 256 G CA 0.213 44.297 45.100 -1.693 0.000 0.966 256 G HN 0.904 nan 8.290 nan 0.000 0.560 257 G N -2.191 106.277 108.800 -0.553 0.000 2.833 257 G HA2 0.084 4.045 3.960 0.001 0.000 0.260 257 G HA3 0.084 4.045 3.960 0.001 0.000 0.260 257 G C 0.088 175.056 174.900 0.114 0.000 1.412 257 G CA 1.153 46.162 45.100 -0.150 0.000 0.986 257 G HN 1.612 nan 8.290 nan 0.000 0.556 258 Q N 1.421 121.276 119.800 0.091 0.000 2.257 258 Q HA 0.582 4.923 4.340 0.001 0.000 0.262 258 Q C -2.501 173.397 176.000 -0.170 0.000 0.997 258 Q CA -1.674 54.165 55.803 0.061 0.000 0.873 258 Q CB 1.395 30.127 28.738 -0.010 0.000 1.312 258 Q HN 0.336 nan 8.270 nan 0.000 0.450 259 P HA -0.020 nan 4.420 nan 0.000 0.269 259 P C 0.169 177.277 177.300 -0.321 0.000 1.209 259 P CA 0.229 62.851 63.100 -0.796 0.000 0.776 259 P CB 0.505 31.768 31.700 -0.728 0.000 0.876 260 K N 2.265 122.537 120.400 -0.214 0.000 2.379 260 K HA 0.267 4.588 4.320 0.001 0.000 0.194 260 K C 0.575 177.156 176.600 -0.032 0.000 1.031 260 K CA 0.430 56.676 56.287 -0.067 0.000 1.037 260 K CB 0.397 32.907 32.500 0.015 0.000 0.824 260 K HN 0.364 nan 8.250 nan 0.000 0.516 261 M N 0.587 120.155 119.600 -0.054 0.000 2.562 261 M HA 0.352 4.832 4.480 0.001 0.000 0.281 261 M C -1.955 174.321 176.300 -0.039 0.000 1.195 261 M CA -0.646 54.659 55.300 0.008 0.000 0.888 261 M CB 2.093 34.779 32.600 0.142 0.000 1.731 261 M HN -0.047 nan 8.290 nan 0.000 0.493 262 R N 3.043 123.538 120.500 -0.008 0.000 2.686 262 R HA 0.718 5.059 4.340 0.001 0.000 0.286 262 R C -1.412 174.933 176.300 0.075 0.000 0.969 262 R CA -0.786 55.313 56.100 -0.001 0.000 0.898 262 R CB 2.192 32.452 30.300 -0.066 0.000 1.183 262 R HN 0.644 nan 8.270 nan 0.000 0.456 263 I N 2.626 123.228 120.570 0.053 0.000 2.354 263 I HA 0.285 4.455 4.170 0.001 0.000 0.286 263 I C 0.043 176.072 176.117 -0.146 0.000 1.007 263 I CA -0.877 60.402 61.300 -0.034 0.000 1.167 263 I CB 1.386 39.308 38.000 -0.131 0.000 1.320 263 I HN 0.289 nan 8.210 nan 0.000 0.458 264 R N 5.600 125.965 120.500 -0.225 0.000 2.401 264 R HA 0.317 4.658 4.340 0.001 0.000 0.299 264 R C -1.100 174.788 176.300 -0.686 0.000 1.064 264 R CA 0.125 55.869 56.100 -0.594 0.000 1.000 264 R CB 0.226 30.259 30.300 -0.445 0.000 0.973 264 R HN 0.646 nan 8.270 nan 0.000 0.438 265 C N 6.645 125.350 119.300 -0.991 0.000 2.358 265 C HA 0.497 4.957 4.460 0.001 0.000 0.354 265 C C -1.421 172.632 174.990 -1.561 0.000 1.183 265 C CA -1.232 56.811 59.018 -1.624 0.000 2.150 265 C CB 1.909 28.521 27.740 -1.881 0.000 2.361 265 C HN 0.773 nan 8.230 nan 0.000 0.535 266 P HA 0.179 nan 4.420 nan 0.000 0.253 266 P C -0.837 175.963 177.300 -0.834 0.000 1.508 266 P CA 0.449 62.875 63.100 -1.123 0.000 0.883 266 P CB -0.362 30.751 31.700 -0.978 0.000 1.519 267 F N -3.553 116.013 119.950 -0.640 0.000 2.678 267 F HA 0.459 4.987 4.527 0.001 0.000 0.308 267 F C 0.795 176.339 175.800 -0.427 0.000 1.118 267 F CA -1.228 56.502 58.000 -0.451 0.000 0.959 267 F CB 0.497 39.247 39.000 -0.416 0.000 1.305 267 F HN -0.379 nan 8.300 nan 0.000 0.443 268 E N 0.059 120.176 120.200 -0.138 0.000 2.299 268 E HA 0.047 4.398 4.350 0.001 0.000 0.193 268 E C -0.211 176.187 176.600 -0.337 0.000 0.998 268 E CA 0.682 56.929 56.400 -0.255 0.000 0.851 268 E CB 0.123 29.668 29.700 -0.258 0.000 0.795 268 E HN 0.484 nan 8.360 nan 0.000 0.492 269 K N 1.922 122.118 120.400 -0.340 0.000 2.901 269 K HA 0.200 4.521 4.320 0.001 0.000 0.199 269 K C -2.599 173.775 176.600 -0.377 0.000 1.140 269 K CA -1.619 54.230 56.287 -0.730 0.000 1.030 269 K CB 1.071 32.847 32.500 -1.207 0.000 1.437 269 K HN -0.009 nan 8.250 nan 0.000 0.552 270 P HA -0.036 nan 4.420 nan 0.000 0.271 270 P C 0.245 177.600 177.300 0.091 0.000 1.216 270 P CA 0.204 63.363 63.100 0.099 0.000 0.771 270 P CB 1.696 33.542 31.700 0.242 0.000 0.864 271 S N 1.820 117.525 115.700 0.009 0.000 2.545 271 S HA 0.155 4.626 4.470 0.001 0.000 0.232 271 S C 0.738 175.402 174.600 0.105 0.000 1.070 271 S CA 0.122 58.340 58.200 0.030 0.000 0.923 271 S CB -0.002 62.962 63.200 -0.394 0.000 0.806 271 S HN 0.483 nan 8.310 nan 0.000 0.506 272 N N -0.045 118.730 118.700 0.124 0.000 3.116 272 N HA 0.608 5.348 4.740 0.001 0.000 0.244 272 N C -2.212 173.428 175.510 0.217 0.000 1.485 272 N CA -0.419 52.730 53.050 0.166 0.000 0.884 272 N CB 1.795 40.375 38.487 0.155 0.000 1.415 272 N HN 0.364 nan 8.380 nan 0.000 0.524 273 L N -1.226 120.144 121.223 0.244 0.000 2.600 273 L HA 0.772 5.113 4.340 0.001 0.000 0.257 273 L C -1.231 175.871 176.870 0.386 0.000 1.048 273 L CA -0.629 54.380 54.840 0.282 0.000 0.869 273 L CB 1.953 44.122 42.059 0.184 0.000 1.482 273 L HN 0.682 nan 8.230 nan 0.000 0.408 274 H N -0.604 118.617 119.070 0.251 0.000 3.123 274 H HA 0.655 5.212 4.556 0.001 0.000 0.346 274 H C -1.827 173.725 175.328 0.373 0.000 1.138 274 H CA -0.425 55.839 56.048 0.360 0.000 1.273 274 H CB 1.275 31.306 29.762 0.448 0.000 1.926 274 H HN 0.578 nan 8.280 nan 0.000 0.524 275 F N 2.490 122.494 119.950 0.091 0.000 2.389 275 F HA 0.266 4.793 4.527 0.001 0.000 0.337 275 F C 0.804 176.711 175.800 0.179 0.000 1.112 275 F CA -0.158 57.921 58.000 0.132 0.000 1.192 275 F CB 0.822 39.836 39.000 0.024 0.000 1.185 275 F HN 0.315 nan 8.300 nan 0.000 0.552 276 K N 4.365 124.925 120.400 0.268 0.000 2.258 276 K HA 0.316 4.637 4.320 0.001 0.000 0.284 276 K C -2.587 173.910 176.600 -0.171 0.000 1.051 276 K CA -1.777 54.312 56.287 -0.331 0.000 0.923 276 K CB 0.784 33.166 32.500 -0.196 0.000 1.046 276 K HN 0.175 nan 8.250 nan 0.000 0.474 277 P HA -0.110 nan 4.420 nan 0.000 0.263 277 P C -0.847 176.412 177.300 -0.070 0.000 1.175 277 P CA 0.626 63.667 63.100 -0.098 0.000 0.761 277 P CB 0.480 32.127 31.700 -0.088 0.000 0.794 278 Q N -1.837 117.946 119.800 -0.029 0.000 2.452 278 Q HA -0.189 4.152 4.340 0.001 0.000 0.248 278 Q C 0.335 176.335 176.000 -0.000 0.000 0.874 278 Q CA 1.903 57.695 55.803 -0.018 0.000 1.208 278 Q CB -2.688 26.036 28.738 -0.023 0.000 1.569 278 Q HN 0.757 nan 8.270 nan 0.000 0.579 279 T N -4.382 110.189 114.554 0.028 0.000 2.838 279 T HA 0.627 4.977 4.350 0.001 0.000 0.292 279 T C 0.465 175.254 174.700 0.148 0.000 1.113 279 T CA -0.863 61.273 62.100 0.059 0.000 1.008 279 T CB 1.721 70.615 68.868 0.044 0.000 1.259 279 T HN 0.041 nan 8.240 nan 0.000 0.520 280 K N 0.384 120.866 120.400 0.137 0.000 2.372 280 K HA 0.216 4.536 4.320 0.001 0.000 0.200 280 K C -0.072 176.612 176.600 0.139 0.000 1.022 280 K CA -0.182 56.240 56.287 0.225 0.000 1.125 280 K CB 0.360 32.928 32.500 0.114 0.000 0.855 280 K HN 0.561 nan 8.250 nan 0.000 0.524 281 T N 2.156 116.745 114.554 0.059 0.000 2.794 281 T HA 0.296 4.646 4.350 0.001 0.000 0.296 281 T C 0.197 174.761 174.700 -0.228 0.000 0.949 281 T CA -0.021 61.999 62.100 -0.134 0.000 1.101 281 T CB 0.863 69.693 68.868 -0.063 0.000 0.905 281 T HN 0.054 nan 8.240 nan 0.000 0.516 282 I N 3.550 123.741 120.570 -0.631 0.000 2.378 282 I HA 0.387 4.557 4.170 0.001 0.000 0.291 282 I C -0.627 175.261 176.117 -0.381 0.000 0.992 282 I CA -0.811 60.093 61.300 -0.660 0.000 1.154 282 I CB 1.176 38.477 38.000 -1.166 0.000 1.315 282 I HN 0.477 nan 8.210 nan 0.000 0.448 283 F N 5.622 125.547 119.950 -0.042 0.000 2.394 283 F HA 0.477 5.004 4.527 0.001 0.000 0.340 283 F C 0.159 176.106 175.800 0.245 0.000 1.105 283 F CA -0.564 57.505 58.000 0.116 0.000 1.124 283 F CB 1.537 40.569 39.000 0.054 0.000 1.145 283 F HN 0.005 nan 8.300 nan 0.000 0.505 284 V N 2.066 122.258 119.914 0.463 0.000 2.487 284 V HA 0.461 4.582 4.120 0.001 0.000 0.298 284 V C -0.252 176.073 176.094 0.385 0.000 1.028 284 V CA -0.962 61.604 62.300 0.444 0.000 0.860 284 V CB 1.915 34.078 31.823 0.567 0.000 0.991 284 V HN 0.836 nan 8.190 nan 0.000 0.427 285 T N 1.644 116.358 114.554 0.266 0.000 2.907 285 T HA 0.858 5.208 4.350 0.001 0.000 0.284 285 T C -0.602 174.092 174.700 -0.010 0.000 1.004 285 T CA -0.695 61.505 62.100 0.168 0.000 1.063 285 T CB 1.856 70.821 68.868 0.163 0.000 0.992 285 T HN 0.882 nan 8.240 nan 0.000 0.483 286 E N -0.210 119.928 120.200 -0.103 0.000 2.392 286 E HA 0.360 4.711 4.350 0.001 0.000 0.279 286 E C -0.784 175.793 176.600 -0.038 0.000 0.964 286 E CA -1.044 55.178 56.400 -0.296 0.000 0.777 286 E CB 0.756 29.889 29.700 -0.945 0.000 1.249 286 E HN 0.738 nan 8.360 nan 0.000 0.449 287 H N 0.174 119.220 119.070 -0.041 0.000 2.551 287 H HA 0.138 4.695 4.556 0.001 0.000 0.271 287 H C 1.006 176.317 175.328 -0.029 0.000 0.984 287 H CA 0.277 56.354 56.048 0.049 0.000 1.164 287 H CB 0.778 30.720 29.762 0.300 0.000 1.437 287 H HN 0.737 nan 8.280 nan 0.000 0.550 288 E N 1.612 121.805 120.200 -0.011 0.000 2.046 288 E HA -0.120 4.231 4.350 0.001 0.000 0.190 288 E C 0.810 177.431 176.600 0.035 0.000 0.982 288 E CA 1.159 57.547 56.400 -0.019 0.000 0.800 288 E CB 0.247 29.924 29.700 -0.037 0.000 0.756 288 E HN 0.488 nan 8.360 nan 0.000 0.449 289 N N 0.232 118.962 118.700 0.050 0.000 2.205 289 N HA 0.098 4.838 4.740 0.001 0.000 0.201 289 N C -0.848 174.699 175.510 0.062 0.000 1.128 289 N CA -0.005 53.089 53.050 0.074 0.000 0.867 289 N CB 0.694 39.262 38.487 0.135 0.000 0.996 289 N HN 0.048 nan 8.380 nan 0.000 0.503 290 N N 0.626 119.373 118.700 0.078 0.000 2.671 290 N HA -0.180 4.560 4.740 0.001 0.000 0.261 290 N C -1.104 174.444 175.510 0.063 0.000 1.053 290 N CA 0.952 54.059 53.050 0.095 0.000 0.732 290 N CB -0.980 37.544 38.487 0.062 0.000 0.887 290 N HN 0.424 nan 8.380 nan 0.000 0.546 291 A N -0.981 121.877 122.820 0.063 0.000 2.567 291 A HA 0.852 5.173 4.320 0.001 0.000 0.289 291 A C -0.624 177.009 177.584 0.081 0.000 1.177 291 A CA -0.510 51.538 52.037 0.018 0.000 0.694 291 A CB 1.832 20.779 19.000 -0.089 0.000 1.292 291 A HN 0.060 nan 8.150 nan 0.000 0.425 292 V N -0.612 119.326 119.914 0.040 0.000 2.735 292 V HA 0.667 4.788 4.120 0.001 0.000 0.310 292 V C -1.137 175.042 176.094 0.142 0.000 1.061 292 V CA -0.303 62.130 62.300 0.223 0.000 0.913 292 V CB 1.392 33.401 31.823 0.311 0.000 1.005 292 V HN 0.904 nan 8.190 nan 0.000 0.428 293 W N 2.291 123.716 121.300 0.208 0.000 3.055 293 W HA 0.826 5.486 4.660 0.001 0.000 0.340 293 W C -0.390 176.194 176.519 0.108 0.000 1.180 293 W CA -0.941 56.547 57.345 0.238 0.000 1.077 293 W CB 1.450 31.200 29.460 0.483 0.000 1.479 293 W HN 0.559 nan 8.180 nan 0.000 0.593 294 K N 0.517 121.074 120.400 0.262 0.000 2.532 294 K HA 0.827 5.147 4.320 0.001 0.000 0.265 294 K C -1.483 175.043 176.600 -0.124 0.000 0.948 294 K CA -0.775 55.375 56.287 -0.228 0.000 0.842 294 K CB 2.646 34.619 32.500 -0.879 0.000 1.392 294 K HN 0.499 nan 8.250 nan 0.000 0.436 295 F N -1.445 118.225 119.950 -0.466 0.000 2.686 295 F HA 0.531 5.059 4.527 0.000 0.000 0.311 295 F C -1.418 174.209 175.800 -0.289 0.000 1.128 295 F CA -1.066 56.630 58.000 -0.507 0.000 0.946 295 F CB 1.505 39.871 39.000 -1.055 0.000 1.336 295 F HN 0.334 nan 8.300 nan 0.000 0.457 296 E N 2.385 122.508 120.200 -0.129 0.000 2.174 296 E HA 0.072 4.423 4.350 0.001 0.000 0.282 296 E C -1.154 175.498 176.600 0.087 0.000 0.992 296 E CA -0.263 56.074 56.400 -0.105 0.000 0.803 296 E CB 1.651 31.342 29.700 -0.016 0.000 1.090 296 E HN 0.816 nan 8.360 nan 0.000 0.396 297 W N 3.254 124.430 121.300 -0.207 0.000 2.260 297 W HA 0.064 4.725 4.660 0.001 0.000 0.366 297 W C 0.819 177.383 176.519 0.076 0.000 1.315 297 W CA -0.475 56.872 57.345 0.003 0.000 1.458 297 W CB 0.905 30.362 29.460 -0.005 0.000 1.255 297 W HN 0.498 nan 8.180 nan 0.000 0.671 298 Q N 0.530 119.699 119.800 -1.051 0.000 2.224 298 Q HA -0.124 4.216 4.340 0.001 0.000 0.203 298 Q C 0.311 176.015 176.000 -0.493 0.000 0.970 298 Q CA 1.259 56.558 55.803 -0.840 0.000 0.865 298 Q CB 0.147 28.211 28.738 -1.123 0.000 0.922 298 Q HN 0.352 nan 8.270 nan 0.000 0.445 299 R N -1.143 119.108 120.500 -0.415 0.000 2.766 299 R HA 0.357 4.697 4.340 0.001 0.000 0.270 299 R C -1.146 175.247 176.300 0.156 0.000 1.035 299 R CA -0.982 55.075 56.100 -0.071 0.000 0.911 299 R CB 0.489 30.751 30.300 -0.064 0.000 1.243 299 R HN -0.241 nan 8.270 nan 0.000 0.460 300 N N -0.666 118.071 118.700 0.062 0.000 2.340 300 N HA 0.230 4.970 4.740 0.001 0.000 0.236 300 N C -0.111 175.224 175.510 -0.292 0.000 1.296 300 N CA 0.914 53.965 53.050 0.001 0.000 0.896 300 N CB 0.559 39.027 38.487 -0.032 0.000 1.127 300 N HN 0.688 nan 8.380 nan 0.000 0.442 301 G N -0.293 108.052 108.800 -0.758 0.000 2.504 301 G HA2 0.306 4.266 3.960 0.001 0.000 0.288 301 G HA3 0.306 4.266 3.960 0.001 0.000 0.288 301 G C -0.311 174.284 174.900 -0.507 0.000 1.182 301 G CA -0.310 43.876 45.100 -1.523 0.000 0.894 301 G HN 0.448 nan 8.290 nan 0.000 0.521 302 K N 0.617 120.835 120.400 -0.302 0.000 2.368 302 K HA 0.156 4.477 4.320 0.001 0.000 0.282 302 K C 0.560 177.180 176.600 0.034 0.000 1.035 302 K CA -0.040 56.228 56.287 -0.031 0.000 0.973 302 K CB 0.348 32.906 32.500 0.097 0.000 0.957 302 K HN 0.348 nan 8.250 nan 0.000 0.474 303 K N 3.607 124.057 120.400 0.084 0.000 2.524 303 K HA -0.053 4.267 4.320 0.001 0.000 0.279 303 K C 0.239 176.994 176.600 0.258 0.000 0.993 303 K CA 0.176 56.531 56.287 0.114 0.000 1.030 303 K CB 0.395 32.923 32.500 0.046 0.000 0.891 303 K HN 0.559 nan 8.250 nan 0.000 0.488 304 Q N 1.500 121.442 119.800 0.238 0.000 2.317 304 Q HA -0.039 4.302 4.340 0.001 0.000 0.229 304 Q C 0.893 177.112 176.000 0.366 0.000 0.984 304 Q CA 0.023 56.040 55.803 0.356 0.000 0.911 304 Q CB 0.258 29.212 28.738 0.360 0.000 1.217 304 Q HN 0.605 nan 8.270 nan 0.000 0.501 305 Y N 1.555 122.043 120.300 0.314 0.000 2.151 305 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 305 Y C 2.264 178.152 175.900 -0.019 0.000 1.166 305 Y CA 2.077 60.266 58.100 0.149 0.000 1.163 305 Y CB -0.506 38.011 38.460 0.095 0.000 0.974 305 Y HN 0.760 nan 8.280 nan 0.000 0.511 306 C N -0.083 119.184 119.300 -0.054 0.000 2.430 306 C HA -0.035 4.426 4.460 0.001 0.000 0.288 306 C C 1.826 176.737 174.990 -0.132 0.000 1.448 306 C CA 0.879 59.794 59.018 -0.171 0.000 1.784 306 C CB -1.469 26.299 27.740 0.047 0.000 1.776 306 C HN 0.630 nan 8.230 nan 0.000 0.547 307 E N 1.313 121.463 120.200 -0.083 0.000 2.481 307 E HA 0.059 4.409 4.350 0.001 0.000 0.198 307 E C 0.941 177.439 176.600 -0.170 0.000 1.027 307 E CA 0.401 56.752 56.400 -0.082 0.000 0.900 307 E CB 0.373 30.062 29.700 -0.018 0.000 0.993 307 E HN 0.859 nan 8.360 nan 0.000 0.482 308 T N -1.121 113.268 114.554 -0.276 0.000 2.847 308 T HA 0.419 4.769 4.350 0.001 0.000 0.279 308 T C 0.260 174.776 174.700 -0.306 0.000 0.984 308 T CA -0.710 61.178 62.100 -0.352 0.000 0.988 308 T CB 1.012 69.575 68.868 -0.510 0.000 1.040 308 T HN -0.066 nan 8.240 nan 0.000 0.528 309 L N 2.535 123.587 121.223 -0.285 0.000 2.264 309 L HA 0.372 4.713 4.340 0.001 0.000 0.289 309 L C 1.765 178.465 176.870 -0.283 0.000 1.044 309 L CA -1.014 53.675 54.840 -0.253 0.000 0.807 309 L CB 1.186 43.091 42.059 -0.256 0.000 1.192 309 L HN 0.860 nan 8.230 nan 0.000 0.425 310 K N 1.949 122.154 120.400 -0.324 0.000 2.211 310 K HA -0.067 4.254 4.320 0.001 0.000 0.203 310 K C 0.697 176.917 176.600 -0.633 0.000 1.050 310 K CA 1.519 57.504 56.287 -0.504 0.000 0.945 310 K CB -0.066 32.036 32.500 -0.663 0.000 0.732 310 K HN 0.401 nan 8.250 nan 0.000 0.451 311 F N 1.095 120.956 119.950 -0.148 0.000 2.661 311 F HA 0.312 4.839 4.527 0.001 0.000 0.306 311 F C 1.187 176.827 175.800 -0.266 0.000 1.094 311 F CA 0.103 58.024 58.000 -0.131 0.000 1.254 311 F CB 0.796 39.808 39.000 0.020 0.000 1.040 311 F HN 0.282 nan 8.300 nan 0.000 0.562 312 G N 1.168 109.847 108.800 -0.203 0.000 2.681 312 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 312 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 312 G C -0.469 174.190 174.900 -0.402 0.000 1.353 312 G CA -0.857 44.104 45.100 -0.232 0.000 0.872 312 G HN 0.096 nan 8.290 nan 0.000 0.557 313 I N 1.349 121.754 120.570 -0.275 0.000 2.337 313 I HA 0.330 4.501 4.170 0.001 0.000 0.291 313 I C 0.803 176.803 176.117 -0.195 0.000 1.046 313 I CA -0.468 60.678 61.300 -0.257 0.000 1.324 313 I CB 0.108 38.038 38.000 -0.117 0.000 1.409 313 I HN 0.313 nan 8.210 nan 0.000 0.494 314 F N 0.000 119.959 119.950 0.014 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.003 58.000 0.005 0.000 1.383 314 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574