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 2oy1_1_O DATA FIRST_RESID 26 DATA SEQUENCE MKNSVSVDLP GSMKVLVSKS SNADGKYDLI ATVDALELSG TSDKNNGSGV DATA SEQUENCE LEGVKADASK VKLTISDDLG QTTLEVFKSD GSTLVSKKVT SNGSSTEEKI DATA SEQUENCE IIDGIIIEKI ITRADGTRLE YTGIKSDGSG KAKEVLKGYV LEGTLTAEKT DATA SEQUENCE TLVVKEGTVT LSKNISKSGE VSVELNDTDS SAATKKTAAW NSGTSTLTIT DATA SEQUENCE VNSKKTKDLV FTSSNTITVQ QYDSNGTSLE GSAVEITKLD EIKNALK 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.309 176.300 0.015 0.000 1.140 26 M CA 0.000 55.309 55.300 0.016 0.000 0.988 26 M CB 0.000 32.613 32.600 0.022 0.000 1.302 27 K N 4.071 124.479 120.400 0.013 0.000 2.412 27 K HA 0.325 4.650 4.320 0.008 0.000 0.284 27 K C -0.103 176.507 176.600 0.015 0.000 1.046 27 K CA 1.197 57.491 56.287 0.012 0.000 0.999 27 K CB 0.370 32.875 32.500 0.007 0.000 0.941 27 K HN 0.900 nan 8.250 nan 0.000 0.474 28 N N 1.093 119.805 118.700 0.019 0.000 3.055 28 N HA -0.236 4.509 4.740 0.008 0.000 0.249 28 N C -1.562 173.968 175.510 0.033 0.000 0.541 28 N CA 0.634 53.701 53.050 0.030 0.000 2.431 28 N CB -0.990 37.519 38.487 0.037 0.000 1.741 28 N HN 0.640 nan 8.380 nan 0.000 0.342 29 S N -0.252 115.471 115.700 0.039 0.000 4.311 29 S HA -0.104 4.371 4.470 0.008 0.000 0.626 29 S C -0.748 173.869 174.600 0.029 0.000 0.957 29 S CA 0.535 58.755 58.200 0.033 0.000 1.234 29 S CB -0.349 62.865 63.200 0.024 0.000 2.068 29 S HN 0.501 nan 8.310 nan 0.000 0.393 30 V N 5.846 125.777 119.914 0.028 0.000 2.513 30 V HA 0.616 4.741 4.120 0.008 0.000 0.299 30 V C 0.524 176.625 176.094 0.010 0.000 1.035 30 V CA -0.508 61.802 62.300 0.016 0.000 0.889 30 V CB 1.988 33.818 31.823 0.011 0.000 0.988 30 V HN 0.878 nan 8.190 nan 0.000 0.440 31 S N 3.370 119.074 115.700 0.006 0.000 2.489 31 S HA 0.583 5.058 4.470 0.008 0.000 0.277 31 S C -0.619 173.980 174.600 -0.001 0.000 1.230 31 S CA -0.399 57.803 58.200 0.004 0.000 1.053 31 S CB 0.810 64.013 63.200 0.004 0.000 0.955 31 S HN 0.496 nan 8.310 nan 0.000 0.488 32 V N 5.968 125.880 119.914 -0.003 0.000 2.409 32 V HA 0.363 4.488 4.120 0.008 0.000 0.291 32 V C -0.393 175.697 176.094 -0.006 0.000 1.020 32 V CA -1.020 61.275 62.300 -0.008 0.000 0.848 32 V CB 1.833 33.646 31.823 -0.015 0.000 0.990 32 V HN 0.834 nan 8.190 nan 0.000 0.430 33 D N 5.159 125.555 120.400 -0.006 0.000 2.350 33 D HA 0.516 5.161 4.640 0.008 0.000 0.249 33 D C -0.282 176.015 176.300 -0.005 0.000 1.119 33 D CA 0.085 54.082 54.000 -0.005 0.000 0.886 33 D CB 2.252 43.049 40.800 -0.004 0.000 1.195 33 D HN 0.260 nan 8.370 nan 0.000 0.437 34 L N 1.815 123.036 121.223 -0.004 0.000 2.256 34 L HA 0.410 4.755 4.340 0.008 0.000 0.261 34 L C -2.311 174.557 176.870 -0.003 0.000 1.022 34 L CA -2.137 52.701 54.840 -0.003 0.000 0.828 34 L CB 1.453 43.511 42.059 -0.002 0.000 1.374 34 L HN 0.070 nan 8.230 nan 0.000 0.436 35 P HA 0.168 nan 4.420 nan 0.000 0.265 35 P C 0.209 177.508 177.300 -0.002 0.000 1.193 35 P CA 0.464 63.562 63.100 -0.002 0.000 0.765 35 P CB 0.522 32.221 31.700 -0.002 0.000 0.823 36 G N 2.670 111.469 108.800 -0.003 0.000 2.207 36 G HA2 -0.104 3.861 3.960 0.008 0.000 0.216 36 G HA3 -0.104 3.861 3.960 0.008 0.000 0.216 36 G C 0.551 175.449 174.900 -0.003 0.000 1.053 36 G CA 0.640 45.738 45.100 -0.003 0.000 0.764 36 G HN 0.997 nan 8.290 nan 0.000 0.495 37 S N -3.238 112.460 115.700 -0.003 0.000 3.017 37 S HA -0.344 4.131 4.470 0.008 0.000 0.283 37 S C 1.100 175.699 174.600 -0.001 0.000 1.304 37 S CA 2.336 60.534 58.200 -0.002 0.000 1.224 37 S CB -1.803 61.396 63.200 -0.003 0.000 1.480 37 S HN 1.417 nan 8.310 nan 0.000 0.698 38 M N 1.408 121.008 119.600 -0.001 0.000 2.226 38 M HA 0.418 4.903 4.480 0.008 0.000 0.324 38 M C 0.463 176.764 176.300 0.001 0.000 1.112 38 M CA 0.585 55.886 55.300 0.001 0.000 1.176 38 M CB 0.572 33.173 32.600 0.002 0.000 1.430 38 M HN 0.239 nan 8.290 nan 0.000 0.462 39 K N 0.636 121.037 120.400 0.002 0.000 2.502 39 K HA 0.681 5.006 4.320 0.008 0.000 0.257 39 K C -1.834 174.768 176.600 0.005 0.000 0.938 39 K CA -0.769 55.520 56.287 0.002 0.000 0.819 39 K CB 2.979 35.480 32.500 0.003 0.000 1.333 39 K HN 0.439 nan 8.250 nan 0.000 0.434 40 V N 3.946 123.862 119.914 0.004 0.000 2.735 40 V HA 0.518 4.643 4.120 0.008 0.000 0.310 40 V C -1.429 174.671 176.094 0.009 0.000 1.061 40 V CA -0.884 61.421 62.300 0.008 0.000 0.913 40 V CB 1.655 33.482 31.823 0.007 0.000 1.005 40 V HN 0.595 nan 8.190 nan 0.000 0.428 41 L N 6.280 127.512 121.223 0.015 0.000 2.282 41 L HA 0.657 5.002 4.340 0.008 0.000 0.288 41 L C -0.436 176.452 176.870 0.029 0.000 1.033 41 L CA -0.677 54.174 54.840 0.019 0.000 0.807 41 L CB 1.660 43.732 42.059 0.021 0.000 1.209 41 L HN 0.498 nan 8.230 nan 0.000 0.423 42 V N 3.043 122.976 119.914 0.033 0.000 2.604 42 V HA 0.435 4.560 4.120 0.008 0.000 0.305 42 V C 0.268 176.420 176.094 0.098 0.000 1.043 42 V CA -0.492 61.843 62.300 0.059 0.000 0.888 42 V CB 2.390 34.219 31.823 0.011 0.000 0.995 42 V HN 0.922 nan 8.190 nan 0.000 0.429 43 S N 5.178 120.975 115.700 0.161 0.000 2.558 43 S HA 0.157 4.632 4.470 0.008 0.000 0.288 43 S C 0.845 175.580 174.600 0.225 0.000 1.318 43 S CA -0.064 58.231 58.200 0.158 0.000 1.056 43 S CB 0.660 63.927 63.200 0.111 0.000 0.853 43 S HN 0.837 nan 8.310 nan 0.000 0.505 44 K N 1.102 121.585 120.400 0.139 0.000 2.148 44 K HA -0.033 4.292 4.320 0.008 0.000 0.204 44 K C 0.788 177.509 176.600 0.202 0.000 1.050 44 K CA 1.211 57.581 56.287 0.140 0.000 0.942 44 K CB -0.116 32.428 32.500 0.074 0.000 0.724 44 K HN 0.857 nan 8.250 nan 0.000 0.446 45 S N -0.458 115.312 115.700 0.117 0.000 2.632 45 S HA 0.407 4.882 4.470 0.008 0.000 0.289 45 S C -0.300 174.106 174.600 -0.323 0.000 1.115 45 S CA -1.103 57.095 58.200 -0.004 0.000 0.889 45 S CB 1.938 65.125 63.200 -0.022 0.000 1.116 45 S HN 0.128 nan 8.310 nan 0.000 0.486 46 S N 0.975 116.343 115.700 -0.554 0.000 2.672 46 S HA 0.532 5.007 4.470 0.008 0.000 0.276 46 S C 0.108 174.518 174.600 -0.317 0.000 1.207 46 S CA -0.724 57.039 58.200 -0.729 0.000 1.002 46 S CB 0.031 62.789 63.200 -0.737 0.000 0.998 46 S HN 0.945 nan 8.310 nan 0.000 0.542 47 N N 0.544 119.095 118.700 -0.249 0.000 2.431 47 N HA 0.418 5.163 4.740 0.008 0.000 0.289 47 N C 1.211 176.660 175.510 -0.102 0.000 1.277 47 N CA -0.221 52.748 53.050 -0.134 0.000 0.972 47 N CB -0.483 37.946 38.487 -0.097 0.000 1.143 47 N HN 0.723 nan 8.380 nan 0.000 0.578 48 A N -0.966 121.814 122.820 -0.066 0.000 1.978 48 A HA -0.163 4.162 4.320 0.008 0.000 0.220 48 A C 1.103 178.661 177.584 -0.043 0.000 1.170 48 A CA 1.716 53.724 52.037 -0.048 0.000 0.636 48 A CB -0.706 18.274 19.000 -0.034 0.000 0.810 48 A HN 0.695 nan 8.150 nan 0.000 0.448 49 D N -1.646 118.727 120.400 -0.045 0.000 2.340 49 D HA 0.284 4.929 4.640 0.008 0.000 0.220 49 D C 1.356 177.634 176.300 -0.037 0.000 1.039 49 D CA 1.060 55.041 54.000 -0.032 0.000 0.866 49 D CB 0.122 40.908 40.800 -0.024 0.000 0.913 49 D HN 0.579 nan 8.370 nan 0.000 0.523 50 G N 0.818 109.578 108.800 -0.067 0.000 2.157 50 G HA2 -0.273 3.692 3.960 0.008 0.000 0.248 50 G HA3 -0.273 3.692 3.960 0.008 0.000 0.248 50 G C 0.389 175.236 174.900 -0.088 0.000 0.979 50 G CA -0.086 44.971 45.100 -0.071 0.000 0.650 50 G HN 0.278 nan 8.290 nan 0.000 0.529 51 K N -0.538 119.800 120.400 -0.105 0.000 2.095 51 K HA 0.603 4.928 4.320 0.008 0.000 0.252 51 K C -0.728 175.747 176.600 -0.208 0.000 0.977 51 K CA -0.640 55.613 56.287 -0.057 0.000 0.900 51 K CB 1.160 33.658 32.500 -0.002 0.000 1.060 51 K HN 0.133 nan 8.250 nan 0.000 0.449 52 Y N 0.521 120.822 120.300 0.002 0.000 2.387 52 Y HA 0.140 4.695 4.550 0.008 0.000 0.336 52 Y C 0.128 176.030 175.900 0.003 0.000 1.067 52 Y CA -0.556 57.546 58.100 0.003 0.000 1.114 52 Y CB 1.311 39.773 38.460 0.003 0.000 1.208 52 Y HN 0.458 nan 8.280 nan 0.000 0.458 53 D N 3.320 123.792 120.400 0.120 0.000 2.256 53 D HA 0.416 5.061 4.640 0.008 0.000 0.250 53 D C -0.770 175.583 176.300 0.089 0.000 1.093 53 D CA -0.043 54.002 54.000 0.075 0.000 0.882 53 D CB 1.225 42.050 40.800 0.040 0.000 1.185 53 D HN 0.381 nan 8.370 nan 0.000 0.437 54 L N 2.798 124.059 121.223 0.064 0.000 2.346 54 L HA 0.550 4.895 4.340 0.008 0.000 0.276 54 L C -0.450 176.440 176.870 0.034 0.000 1.006 54 L CA -0.813 54.057 54.840 0.049 0.000 0.817 54 L CB 1.798 43.883 42.059 0.043 0.000 1.272 54 L HN 0.110 nan 8.230 nan 0.000 0.421 55 I N 1.972 122.560 120.570 0.029 0.000 2.686 55 I HA 0.771 4.946 4.170 0.008 0.000 0.295 55 I C -0.407 175.722 176.117 0.019 0.000 1.114 55 I CA -0.531 60.783 61.300 0.023 0.000 1.038 55 I CB 2.018 40.030 38.000 0.020 0.000 1.238 55 I HN 0.693 nan 8.210 nan 0.000 0.420 56 A N 3.138 125.968 122.820 0.017 0.000 2.515 56 A HA 0.795 5.120 4.320 0.008 0.000 0.298 56 A C -0.753 176.839 177.584 0.014 0.000 1.059 56 A CA -0.487 51.559 52.037 0.014 0.000 0.698 56 A CB 1.655 20.664 19.000 0.014 0.000 1.289 56 A HN 0.609 nan 8.150 nan 0.000 0.404 57 T N 1.919 116.480 114.554 0.011 0.000 2.770 57 T HA 0.500 4.855 4.350 0.008 0.000 0.297 57 T C -0.479 174.226 174.700 0.009 0.000 0.997 57 T CA -0.173 61.933 62.100 0.010 0.000 0.949 57 T CB 0.569 69.442 68.868 0.009 0.000 0.941 57 T HN 0.499 nan 8.240 nan 0.000 0.457 58 V N 5.100 125.020 119.914 0.010 0.000 2.370 58 V HA 0.303 4.428 4.120 0.008 0.000 0.283 58 V C 0.560 176.658 176.094 0.007 0.000 1.023 58 V CA -0.515 61.789 62.300 0.008 0.000 0.857 58 V CB 0.998 32.827 31.823 0.010 0.000 0.985 58 V HN 0.973 nan 8.190 nan 0.000 0.443 59 D N 4.347 124.750 120.400 0.004 0.000 4.259 59 D HA -0.300 4.345 4.640 0.008 0.000 0.150 59 D C 0.878 177.181 176.300 0.005 0.000 0.731 59 D CA 1.982 55.984 54.000 0.003 0.000 1.138 59 D CB -0.719 40.083 40.800 0.003 0.000 0.540 59 D HN 0.900 nan 8.370 nan 0.000 0.507 60 A N 0.295 123.118 122.820 0.006 0.000 2.610 60 A HA 0.505 4.831 4.320 0.008 0.000 0.290 60 A C -0.391 177.198 177.584 0.008 0.000 1.001 60 A CA -0.236 51.804 52.037 0.006 0.000 1.004 60 A CB 0.365 19.368 19.000 0.005 0.000 1.220 60 A HN 0.214 nan 8.150 nan 0.000 0.507 61 L N 0.165 121.394 121.223 0.010 0.000 2.349 61 L HA 0.595 4.940 4.340 0.008 0.000 0.278 61 L C -0.305 176.573 176.870 0.014 0.000 0.996 61 L CA -0.415 54.432 54.840 0.013 0.000 0.825 61 L CB 1.742 43.810 42.059 0.015 0.000 1.243 61 L HN 0.328 nan 8.230 nan 0.000 0.412 62 E N 4.147 124.355 120.200 0.014 0.000 2.290 62 E HA 0.479 4.834 4.350 0.008 0.000 0.277 62 E C -1.425 175.185 176.600 0.017 0.000 1.035 62 E CA -0.039 56.369 56.400 0.014 0.000 0.873 62 E CB 0.603 30.310 29.700 0.013 0.000 1.029 62 E HN 0.603 nan 8.360 nan 0.000 0.419 63 L N 3.586 124.820 121.223 0.019 0.000 2.346 63 L HA 0.580 4.925 4.340 0.008 0.000 0.274 63 L C -0.391 176.492 176.870 0.021 0.000 1.007 63 L CA -0.878 53.976 54.840 0.022 0.000 0.818 63 L CB 1.862 43.937 42.059 0.026 0.000 1.284 63 L HN 0.595 nan 8.230 nan 0.000 0.424 64 S N 0.587 116.300 115.700 0.021 0.000 2.595 64 S HA 1.000 5.475 4.470 0.008 0.000 0.281 64 S C -0.494 174.120 174.600 0.023 0.000 1.117 64 S CA -0.459 57.754 58.200 0.022 0.000 0.873 64 S CB 2.552 65.763 63.200 0.018 0.000 1.108 64 S HN 0.940 nan 8.310 nan 0.000 0.477 65 G N 0.172 108.987 108.800 0.026 0.000 2.548 65 G HA2 0.724 4.689 3.960 0.008 0.000 0.301 65 G HA3 0.724 4.689 3.960 0.008 0.000 0.301 65 G C -1.006 173.915 174.900 0.034 0.000 1.349 65 G CA -0.096 45.020 45.100 0.027 0.000 0.792 65 G HN 1.439 nan 8.290 nan 0.000 0.481 66 T N -2.663 111.913 114.554 0.037 0.000 2.906 66 T HA 0.807 5.162 4.350 0.008 0.000 0.295 66 T C -0.654 174.081 174.700 0.059 0.000 1.075 66 T CA -0.508 61.622 62.100 0.050 0.000 1.005 66 T CB 1.899 70.787 68.868 0.034 0.000 1.136 66 T HN 1.491 nan 8.240 nan 0.000 0.498 67 S N -0.052 115.703 115.700 0.093 0.000 2.541 67 S HA 0.451 4.926 4.470 0.008 0.000 0.271 67 S C -0.397 174.287 174.600 0.140 0.000 1.133 67 S CA -0.510 57.746 58.200 0.093 0.000 0.876 67 S CB 1.581 64.825 63.200 0.073 0.000 1.105 67 S HN 0.911 nan 8.310 nan 0.000 0.470 68 D N 2.301 122.762 120.400 0.102 0.000 2.340 68 D HA 0.157 4.802 4.640 0.008 0.000 0.220 68 D C 0.147 176.520 176.300 0.122 0.000 1.039 68 D CA 0.366 54.439 54.000 0.122 0.000 0.866 68 D CB 0.050 40.892 40.800 0.071 0.000 0.913 68 D HN 0.318 nan 8.370 nan 0.000 0.523 69 K N 0.284 120.720 120.400 0.061 0.000 2.118 69 K HA 0.250 4.575 4.320 0.008 0.000 0.254 69 K C 0.634 177.066 176.600 -0.280 0.000 0.961 69 K CA -0.693 55.564 56.287 -0.051 0.000 0.876 69 K CB 1.087 33.554 32.500 -0.054 0.000 1.077 69 K HN -0.084 nan 8.250 nan 0.000 0.440 70 N N 1.103 119.497 118.700 -0.510 0.000 2.230 70 N HA -0.084 4.661 4.740 0.008 0.000 0.202 70 N C 0.040 175.271 175.510 -0.465 0.000 1.119 70 N CA 0.107 52.573 53.050 -0.973 0.000 0.851 70 N CB 0.021 37.886 38.487 -1.037 0.000 0.990 70 N HN 0.559 nan 8.380 nan 0.000 0.497 71 N N -0.442 118.105 118.700 -0.256 0.000 2.236 71 N HA 0.165 4.910 4.740 0.008 0.000 0.196 71 N C 1.062 176.515 175.510 -0.096 0.000 1.114 71 N CA 0.669 53.631 53.050 -0.146 0.000 0.859 71 N CB 0.126 38.553 38.487 -0.100 0.000 0.982 71 N HN 0.260 nan 8.380 nan 0.000 0.493 72 G N -0.050 108.694 108.800 -0.092 0.000 2.231 72 G HA2 -0.252 3.713 3.960 0.008 0.000 0.206 72 G HA3 -0.252 3.713 3.960 0.008 0.000 0.206 72 G C 0.035 174.919 174.900 -0.027 0.000 0.996 72 G CA 0.175 45.249 45.100 -0.044 0.000 0.645 72 G HN 0.768 nan 8.290 nan 0.000 0.498 73 S N 0.136 115.816 115.700 -0.033 0.000 2.603 73 S HA 0.849 5.324 4.470 0.008 0.000 0.268 73 S C 0.737 175.336 174.600 -0.002 0.000 1.317 73 S CA 0.874 59.065 58.200 -0.015 0.000 1.012 73 S CB 2.131 65.321 63.200 -0.018 0.000 0.926 73 S HN 2.399 nan 8.310 nan 0.000 0.539 74 G N -0.342 108.463 108.800 0.008 0.000 2.315 74 G HA2 0.263 4.228 3.960 0.008 0.000 0.296 74 G HA3 0.263 4.228 3.960 0.008 0.000 0.296 74 G C -1.534 173.379 174.900 0.022 0.000 1.289 74 G CA -0.380 44.731 45.100 0.018 0.000 0.996 74 G HN 1.341 nan 8.290 nan 0.000 0.487 75 V N 0.312 120.242 119.914 0.026 0.000 2.555 75 V HA 0.777 4.902 4.120 0.008 0.000 0.302 75 V C -0.297 175.814 176.094 0.030 0.000 1.038 75 V CA -0.581 61.736 62.300 0.029 0.000 0.887 75 V CB 1.291 33.131 31.823 0.028 0.000 0.991 75 V HN 0.728 nan 8.190 nan 0.000 0.434 76 L N 4.320 125.563 121.223 0.033 0.000 2.354 76 L HA 0.716 5.061 4.340 0.008 0.000 0.269 76 L C -0.182 176.711 176.870 0.038 0.000 1.005 76 L CA -0.216 54.642 54.840 0.032 0.000 0.819 76 L CB 1.987 44.064 42.059 0.029 0.000 1.311 76 L HN 0.625 nan 8.230 nan 0.000 0.423 77 E N -0.039 120.181 120.200 0.033 0.000 2.408 77 E HA 0.836 5.191 4.350 0.008 0.000 0.275 77 E C -0.834 175.785 176.600 0.032 0.000 0.935 77 E CA -0.920 55.502 56.400 0.037 0.000 0.775 77 E CB 2.752 32.467 29.700 0.026 0.000 1.277 77 E HN 0.747 nan 8.360 nan 0.000 0.455 78 G N -0.308 108.515 108.800 0.038 0.000 2.600 78 G HA2 0.583 4.548 3.960 0.008 0.000 0.293 78 G HA3 0.583 4.548 3.960 0.008 0.000 0.293 78 G C -1.474 173.448 174.900 0.037 0.000 1.408 78 G CA -0.518 44.601 45.100 0.032 0.000 0.782 78 G HN 0.512 nan 8.290 nan 0.000 0.482 79 V N -2.070 117.861 119.914 0.030 0.000 2.623 79 V HA 0.668 4.793 4.120 0.008 0.000 0.304 79 V C -0.260 175.849 176.094 0.026 0.000 1.054 79 V CA -1.343 60.975 62.300 0.030 0.000 0.882 79 V CB 1.410 33.246 31.823 0.022 0.000 1.002 79 V HN 0.762 nan 8.190 nan 0.000 0.424 80 K N 2.657 123.075 120.400 0.030 0.000 2.180 80 K HA 0.547 4.872 4.320 0.008 0.000 0.251 80 K C 1.511 178.122 176.600 0.019 0.000 1.014 80 K CA 0.179 56.480 56.287 0.023 0.000 0.913 80 K CB 1.379 33.894 32.500 0.025 0.000 1.008 80 K HN 0.944 nan 8.250 nan 0.000 0.490 81 A N 1.656 124.485 122.820 0.015 0.000 1.972 81 A HA -0.167 4.158 4.320 0.008 0.000 0.219 81 A C 1.111 178.703 177.584 0.012 0.000 1.169 81 A CA 2.032 54.076 52.037 0.012 0.000 0.635 81 A CB -0.538 18.468 19.000 0.010 0.000 0.810 81 A HN 0.839 nan 8.150 nan 0.000 0.446 82 D N -2.302 118.106 120.400 0.014 0.000 2.352 82 D HA 0.444 5.089 4.640 0.008 0.000 0.236 82 D C 0.729 177.040 176.300 0.019 0.000 1.148 82 D CA 0.690 54.699 54.000 0.015 0.000 0.844 82 D CB -0.127 40.681 40.800 0.014 0.000 0.933 82 D HN 0.844 nan 8.370 nan 0.000 0.507 83 A N -1.015 121.817 122.820 0.020 0.000 3.601 83 A HA -0.242 4.083 4.320 0.008 0.000 0.266 83 A C 1.089 178.694 177.584 0.035 0.000 1.077 83 A CA 0.893 52.944 52.037 0.023 0.000 1.228 83 A CB -2.357 16.655 19.000 0.020 0.000 1.099 83 A HN 0.357 nan 8.150 nan 0.000 0.916 84 S N 1.375 117.099 115.700 0.040 0.000 2.558 84 S HA 0.343 4.818 4.470 0.008 0.000 0.288 84 S C 0.341 174.987 174.600 0.077 0.000 1.318 84 S CA 0.046 58.283 58.200 0.061 0.000 1.056 84 S CB 0.545 63.775 63.200 0.051 0.000 0.853 84 S HN 0.435 nan 8.310 nan 0.000 0.505 85 K N 2.274 122.748 120.400 0.123 0.000 2.183 85 K HA 0.466 4.791 4.320 0.008 0.000 0.274 85 K C -0.851 175.879 176.600 0.217 0.000 1.009 85 K CA -0.452 55.917 56.287 0.137 0.000 0.888 85 K CB 1.474 34.039 32.500 0.109 0.000 1.078 85 K HN 0.310 nan 8.250 nan 0.000 0.459 86 V N 2.898 122.904 119.914 0.154 0.000 2.628 86 V HA 0.404 4.529 4.120 0.008 0.000 0.306 86 V C -0.330 175.856 176.094 0.153 0.000 1.045 86 V CA -0.865 61.523 62.300 0.146 0.000 0.905 86 V CB 1.923 33.790 31.823 0.074 0.000 0.997 86 V HN 0.652 nan 8.190 nan 0.000 0.436 87 K N 3.643 124.148 120.400 0.175 0.000 2.541 87 K HA 0.623 4.948 4.320 0.008 0.000 0.250 87 K C -1.877 174.782 176.600 0.099 0.000 0.950 87 K CA -0.695 55.686 56.287 0.157 0.000 0.805 87 K CB 1.797 34.456 32.500 0.265 0.000 1.166 87 K HN 0.539 nan 8.250 nan 0.000 0.430 88 L N 3.747 125.010 121.223 0.067 0.000 2.280 88 L HA 0.477 4.822 4.340 0.008 0.000 0.287 88 L C -1.181 175.714 176.870 0.042 0.000 1.023 88 L CA 0.300 55.166 54.840 0.044 0.000 0.819 88 L CB 1.671 43.749 42.059 0.032 0.000 1.212 88 L HN 0.576 nan 8.230 nan 0.000 0.420 89 T N 6.703 121.281 114.554 0.039 0.000 2.758 89 T HA 0.577 4.932 4.350 0.008 0.000 0.285 89 T C -0.050 174.663 174.700 0.021 0.000 0.981 89 T CA -0.039 62.080 62.100 0.033 0.000 0.965 89 T CB 0.547 69.438 68.868 0.038 0.000 0.927 89 T HN 0.425 nan 8.240 nan 0.000 0.448 90 I N 3.231 123.810 120.570 0.016 0.000 2.339 90 I HA 0.279 4.454 4.170 0.008 0.000 0.290 90 I C 0.998 177.119 176.117 0.006 0.000 0.994 90 I CA -0.754 60.551 61.300 0.009 0.000 1.191 90 I CB 1.386 39.389 38.000 0.005 0.000 1.343 90 I HN 0.654 nan 8.210 nan 0.000 0.458 91 S N 3.022 118.725 115.700 0.005 0.000 2.566 91 S HA 0.021 4.496 4.470 0.008 0.000 0.280 91 S C 0.713 175.312 174.600 -0.002 0.000 1.343 91 S CA -0.449 57.753 58.200 0.003 0.000 1.036 91 S CB 0.808 64.010 63.200 0.003 0.000 0.866 91 S HN 0.586 nan 8.310 nan 0.000 0.526 92 D N 1.281 121.680 120.400 -0.002 0.000 2.182 92 D HA -0.104 4.541 4.640 0.008 0.000 0.201 92 D C 1.315 177.608 176.300 -0.013 0.000 0.986 92 D CA 1.744 55.739 54.000 -0.008 0.000 0.847 92 D CB -0.365 40.432 40.800 -0.005 0.000 0.942 92 D HN 0.899 nan 8.370 nan 0.000 0.467 93 D N -0.190 120.205 120.400 -0.009 0.000 2.339 93 D HA -0.039 4.606 4.640 0.008 0.000 0.217 93 D C 1.198 177.491 176.300 -0.011 0.000 1.050 93 D CA -0.060 53.934 54.000 -0.011 0.000 0.856 93 D CB -0.225 40.572 40.800 -0.007 0.000 0.922 93 D HN 0.221 nan 8.370 nan 0.000 0.518 94 L N -1.315 119.902 121.223 -0.010 0.000 4.759 94 L HA -0.179 4.166 4.340 0.008 0.000 0.419 94 L C 1.571 178.438 176.870 -0.006 0.000 1.093 94 L CA 0.494 55.328 54.840 -0.009 0.000 1.037 94 L CB -1.824 40.227 42.059 -0.014 0.000 2.095 94 L HN 0.325 nan 8.230 nan 0.000 0.739 95 G N -0.419 108.379 108.800 -0.004 0.000 2.813 95 G HA2 0.082 4.047 3.960 0.008 0.000 0.209 95 G HA3 0.082 4.047 3.960 0.008 0.000 0.209 95 G C 0.452 175.352 174.900 0.000 0.000 1.150 95 G CA 0.904 46.003 45.100 -0.002 0.000 0.785 95 G HN 0.428 nan 8.290 nan 0.000 0.535 96 Q N 0.362 120.163 119.800 0.001 0.000 2.281 96 Q HA 0.403 4.748 4.340 0.008 0.000 0.263 96 Q C -1.163 174.840 176.000 0.004 0.000 0.989 96 Q CA -0.623 55.181 55.803 0.002 0.000 0.852 96 Q CB 1.690 30.430 28.738 0.004 0.000 1.337 96 Q HN 0.141 nan 8.270 nan 0.000 0.418 97 T N 0.085 114.641 114.554 0.003 0.000 2.895 97 T HA 0.718 5.073 4.350 0.008 0.000 0.283 97 T C -0.371 174.332 174.700 0.006 0.000 1.014 97 T CA -0.459 61.645 62.100 0.006 0.000 1.037 97 T CB 1.777 70.647 68.868 0.004 0.000 1.006 97 T HN 0.403 nan 8.240 nan 0.000 0.468 98 T N 3.229 117.789 114.554 0.010 0.000 2.840 98 T HA 0.536 4.891 4.350 0.008 0.000 0.287 98 T C -1.126 173.579 174.700 0.008 0.000 0.991 98 T CA -0.607 61.498 62.100 0.007 0.000 0.964 98 T CB 1.111 69.988 68.868 0.014 0.000 0.954 98 T HN 0.660 nan 8.240 nan 0.000 0.438 99 L N 3.713 124.932 121.223 -0.007 0.000 2.298 99 L HA 0.587 4.932 4.340 0.008 0.000 0.284 99 L C -0.523 176.318 176.870 -0.047 0.000 1.013 99 L CA -0.158 54.676 54.840 -0.010 0.000 0.824 99 L CB 1.026 43.080 42.059 -0.009 0.000 1.221 99 L HN 0.587 nan 8.230 nan 0.000 0.418 100 E N 3.584 123.752 120.200 -0.054 0.000 2.212 100 E HA 0.634 4.989 4.350 0.008 0.000 0.268 100 E C -1.395 175.091 176.600 -0.190 0.000 0.902 100 E CA -0.895 55.385 56.400 -0.200 0.000 0.779 100 E CB 2.643 32.160 29.700 -0.305 0.000 1.172 100 E HN 0.357 nan 8.360 nan 0.000 0.409 101 V N 3.639 123.373 119.914 -0.300 0.000 2.448 101 V HA 0.457 4.582 4.120 0.008 0.000 0.295 101 V C -0.885 175.037 176.094 -0.287 0.000 1.025 101 V CA -0.684 61.518 62.300 -0.163 0.000 0.859 101 V CB 0.423 32.202 31.823 -0.074 0.000 0.988 101 V HN 0.532 nan 8.190 nan 0.000 0.431 102 F N 2.211 122.164 119.950 0.004 0.000 2.575 102 F HA 0.588 5.120 4.527 0.010 0.000 0.330 102 F C 0.832 176.634 175.800 0.003 0.000 1.056 102 F CA -1.093 56.909 58.000 0.003 0.000 0.964 102 F CB 1.279 40.281 39.000 0.003 0.000 1.258 102 F HN 0.281 nan 8.300 nan 0.000 0.484 103 K N -0.098 120.432 120.400 0.217 0.000 2.188 103 K HA 0.073 4.398 4.320 0.008 0.000 0.246 103 K C 1.141 177.807 176.600 0.110 0.000 1.026 103 K CA 0.581 56.941 56.287 0.122 0.000 0.871 103 K CB 0.274 32.826 32.500 0.088 0.000 1.042 103 K HN 0.767 nan 8.250 nan 0.000 0.509 104 S N -0.017 115.721 115.700 0.062 0.000 2.500 104 S HA -0.130 4.345 4.470 0.008 0.000 0.239 104 S C 1.050 175.661 174.600 0.018 0.000 0.989 104 S CA 1.387 59.610 58.200 0.040 0.000 0.951 104 S CB -0.391 62.825 63.200 0.026 0.000 0.759 104 S HN 0.644 nan 8.310 nan 0.000 0.523 105 D N 0.721 121.132 120.400 0.019 0.000 2.317 105 D HA 0.175 4.820 4.640 0.008 0.000 0.211 105 D C 1.609 177.871 176.300 -0.065 0.000 0.966 105 D CA 0.760 54.753 54.000 -0.012 0.000 0.876 105 D CB -1.070 39.731 40.800 0.002 0.000 0.927 105 D HN 0.568 nan 8.370 nan 0.000 0.519 106 G N -0.216 108.531 108.800 -0.088 0.000 2.184 106 G HA2 -0.360 3.605 3.960 0.008 0.000 0.264 106 G HA3 -0.360 3.605 3.960 0.008 0.000 0.264 106 G C 1.132 175.681 174.900 -0.584 0.000 0.975 106 G CA 1.191 46.105 45.100 -0.309 0.000 0.642 106 G HN 0.786 nan 8.290 nan 0.000 0.536 107 S N -1.803 113.759 115.700 -0.229 0.000 2.741 107 S HA 0.295 4.770 4.470 0.008 0.000 0.245 107 S C 0.798 175.500 174.600 0.170 0.000 1.083 107 S CA 1.202 59.330 58.200 -0.121 0.000 0.873 107 S CB 0.364 63.528 63.200 -0.060 0.000 0.814 107 S HN 0.566 nan 8.310 nan 0.000 0.476 108 T N 3.735 118.413 114.554 0.206 0.000 2.727 108 T HA 0.374 4.729 4.350 0.008 0.000 0.295 108 T C -0.302 174.575 174.700 0.295 0.000 0.915 108 T CA -0.212 62.013 62.100 0.209 0.000 1.066 108 T CB 0.351 69.287 68.868 0.114 0.000 0.891 108 T HN 0.322 nan 8.240 nan 0.000 0.516 109 L N 4.737 126.082 121.223 0.202 0.000 2.367 109 L HA 0.201 4.546 4.340 0.008 0.000 0.275 109 L C 0.892 177.703 176.870 -0.100 0.000 1.129 109 L CA -0.089 54.711 54.840 -0.067 0.000 0.839 109 L CB 0.851 42.857 42.059 -0.088 0.000 1.133 109 L HN 0.510 nan 8.230 nan 0.000 0.453 110 V N 2.252 122.056 119.914 -0.184 0.000 2.735 110 V HA 0.106 4.231 4.120 0.008 0.000 0.234 110 V C 0.552 176.575 176.094 -0.119 0.000 1.121 110 V CA 0.906 63.146 62.300 -0.100 0.000 1.160 110 V CB 1.049 32.832 31.823 -0.066 0.000 0.908 110 V HN 0.862 nan 8.190 nan 0.000 0.495 111 S N 0.205 115.803 115.700 -0.171 0.000 2.569 111 S HA 0.752 5.227 4.470 0.008 0.000 0.280 111 S C -0.978 173.518 174.600 -0.172 0.000 1.111 111 S CA -0.697 57.423 58.200 -0.133 0.000 0.887 111 S CB 2.722 65.869 63.200 -0.088 0.000 1.095 111 S HN 0.376 nan 8.310 nan 0.000 0.476 112 K N 0.869 121.199 120.400 -0.116 0.000 2.535 112 K HA 0.522 4.847 4.320 0.008 0.000 0.251 112 K C -1.826 174.738 176.600 -0.060 0.000 0.942 112 K CA -0.503 55.719 56.287 -0.109 0.000 0.798 112 K CB 1.759 34.195 32.500 -0.107 0.000 1.267 112 K HN 0.761 nan 8.250 nan 0.000 0.434 113 K N 3.690 124.062 120.400 -0.047 0.000 2.463 113 K HA 0.430 4.755 4.320 0.008 0.000 0.255 113 K C -1.695 174.895 176.600 -0.018 0.000 0.942 113 K CA -0.771 55.500 56.287 -0.027 0.000 0.814 113 K CB 1.821 34.306 32.500 -0.024 0.000 1.122 113 K HN 0.349 nan 8.250 nan 0.000 0.425 114 V N 3.620 123.528 119.914 -0.010 0.000 2.407 114 V HA 0.371 4.496 4.120 0.008 0.000 0.291 114 V C -0.643 175.450 176.094 -0.001 0.000 1.018 114 V CA -0.665 61.633 62.300 -0.004 0.000 0.842 114 V CB 1.687 33.509 31.823 -0.001 0.000 0.996 114 V HN 0.832 nan 8.190 nan 0.000 0.426 115 T N 3.988 118.542 114.554 -0.001 0.000 2.792 115 T HA 0.684 5.039 4.350 0.008 0.000 0.280 115 T C 0.138 174.839 174.700 0.001 0.000 0.990 115 T CA -0.398 61.701 62.100 -0.001 0.000 0.960 115 T CB 1.775 70.641 68.868 -0.002 0.000 0.939 115 T HN 0.798 nan 8.240 nan 0.000 0.439 116 S N 2.681 118.382 115.700 0.001 0.000 4.163 116 S HA 0.546 5.021 4.470 0.008 0.000 0.246 116 S C -0.322 174.279 174.600 0.001 0.000 1.069 116 S CA -1.062 57.139 58.200 0.002 0.000 1.544 116 S CB 0.278 63.480 63.200 0.004 0.000 1.166 116 S HN 0.814 nan 8.310 nan 0.000 0.747 117 N N 0.313 119.014 118.700 0.002 0.000 2.502 117 N HA 0.319 5.064 4.740 0.008 0.000 0.280 117 N C 1.180 176.691 175.510 0.002 0.000 1.223 117 N CA 0.051 53.102 53.050 0.002 0.000 0.966 117 N CB 0.531 39.019 38.487 0.002 0.000 1.203 117 N HN 0.896 nan 8.380 nan 0.000 0.565 118 G N -0.451 108.349 108.800 0.002 0.000 2.763 118 G HA2 -0.392 3.573 3.960 0.008 0.000 0.324 118 G HA3 -0.392 3.573 3.960 0.008 0.000 0.324 118 G C 0.314 175.213 174.900 -0.001 0.000 0.991 118 G CA 1.819 46.919 45.100 0.000 0.000 0.665 118 G HN 1.339 nan 8.290 nan 0.000 0.600 119 S N -1.928 113.772 115.700 -0.001 0.000 4.056 119 S HA -0.074 4.401 4.470 0.008 0.000 0.584 119 S C 0.505 175.103 174.600 -0.003 0.000 0.697 119 S CA 0.608 58.807 58.200 -0.002 0.000 1.339 119 S CB -1.566 61.632 63.200 -0.004 0.000 0.765 119 S HN 1.856 nan 8.310 nan 0.000 0.764 120 S N 2.523 118.223 115.700 -0.000 0.000 2.549 120 S HA 0.562 5.037 4.470 0.008 0.000 0.279 120 S C 0.454 175.054 174.600 -0.001 0.000 1.321 120 S CA -0.360 57.840 58.200 -0.000 0.000 1.054 120 S CB 1.295 64.497 63.200 0.004 0.000 0.899 120 S HN 0.614 nan 8.310 nan 0.000 0.497 121 T N 2.162 116.714 114.554 -0.003 0.000 2.902 121 T HA 0.547 4.902 4.350 0.008 0.000 0.283 121 T C -0.397 174.304 174.700 0.001 0.000 1.009 121 T CA -0.783 61.316 62.100 -0.003 0.000 1.051 121 T CB 1.297 70.160 68.868 -0.007 0.000 0.999 121 T HN 0.792 nan 8.240 nan 0.000 0.474 122 E N 1.366 121.568 120.200 0.003 0.000 2.263 122 E HA 0.312 4.667 4.350 0.008 0.000 0.268 122 E C -1.384 175.218 176.600 0.003 0.000 0.884 122 E CA -0.526 55.880 56.400 0.010 0.000 0.766 122 E CB 1.502 31.213 29.700 0.018 0.000 1.196 122 E HN 0.595 nan 8.360 nan 0.000 0.416 123 E N 3.437 123.640 120.200 0.005 0.000 2.222 123 E HA 0.432 4.787 4.350 0.008 0.000 0.267 123 E C -1.108 175.493 176.600 0.001 0.000 0.884 123 E CA -0.809 55.587 56.400 -0.005 0.000 0.764 123 E CB 2.262 31.957 29.700 -0.009 0.000 1.169 123 E HN 0.344 nan 8.360 nan 0.000 0.413 124 K N 2.470 122.862 120.400 -0.013 0.000 2.477 124 K HA 0.619 4.944 4.320 0.008 0.000 0.255 124 K C -0.717 175.867 176.600 -0.027 0.000 0.952 124 K CA -0.711 55.570 56.287 -0.010 0.000 0.826 124 K CB 2.111 34.604 32.500 -0.013 0.000 1.331 124 K HN 0.374 nan 8.250 nan 0.000 0.437 125 I N 2.669 123.228 120.570 -0.018 0.000 2.545 125 I HA 0.525 4.700 4.170 0.008 0.000 0.292 125 I C -0.794 175.311 176.117 -0.021 0.000 1.040 125 I CA -1.060 60.225 61.300 -0.025 0.000 1.068 125 I CB 1.971 39.961 38.000 -0.015 0.000 1.251 125 I HN 0.606 nan 8.210 nan 0.000 0.424 126 I N 7.656 128.209 120.570 -0.027 0.000 2.571 126 I HA 0.574 4.749 4.170 0.008 0.000 0.286 126 I C -1.770 174.340 176.117 -0.012 0.000 1.134 126 I CA -0.418 60.870 61.300 -0.019 0.000 1.052 126 I CB 1.521 39.506 38.000 -0.024 0.000 1.237 126 I HN 0.576 nan 8.210 nan 0.000 0.435 127 I N 3.839 124.406 120.570 -0.005 0.000 2.610 127 I HA 0.504 4.679 4.170 0.008 0.000 0.289 127 I C -1.426 174.692 176.117 0.002 0.000 1.163 127 I CA -0.512 60.789 61.300 0.001 0.000 1.044 127 I CB 1.921 39.922 38.000 0.002 0.000 1.251 127 I HN 0.434 nan 8.210 nan 0.000 0.424 128 D N 4.692 125.094 120.400 0.004 0.000 2.458 128 D HA 0.533 5.179 4.640 0.008 0.000 0.258 128 D C 1.058 177.364 176.300 0.011 0.000 1.134 128 D CA 0.641 54.646 54.000 0.009 0.000 0.915 128 D CB 0.813 41.619 40.800 0.009 0.000 1.028 128 D HN 0.983 nan 8.370 nan 0.000 0.508 129 G N 2.984 111.791 108.800 0.012 0.000 2.205 129 G HA2 -0.262 3.703 3.960 0.008 0.000 0.261 129 G HA3 -0.262 3.703 3.960 0.008 0.000 0.261 129 G C 0.371 175.273 174.900 0.004 0.000 0.980 129 G CA 0.349 45.456 45.100 0.013 0.000 0.632 129 G HN 0.519 nan 8.290 nan 0.000 0.533 130 I N 1.156 121.726 120.570 0.000 0.000 2.392 130 I HA 0.465 4.640 4.170 0.008 0.000 0.295 130 I C 0.672 176.785 176.117 -0.008 0.000 0.985 130 I CA -1.131 60.166 61.300 -0.005 0.000 1.221 130 I CB 1.548 39.545 38.000 -0.005 0.000 1.366 130 I HN -0.072 nan 8.210 nan 0.000 0.467 131 I N 6.368 126.930 120.570 -0.012 0.000 2.363 131 I HA 0.082 4.257 4.170 0.008 0.000 0.292 131 I C 1.266 177.377 176.117 -0.009 0.000 1.075 131 I CA 0.194 61.486 61.300 -0.013 0.000 1.333 131 I CB 0.634 38.623 38.000 -0.018 0.000 1.415 131 I HN 0.648 nan 8.210 nan 0.000 0.502 132 I N 2.067 122.636 120.570 -0.002 0.000 3.854 132 I HA 0.389 4.564 4.170 0.008 0.000 0.312 132 I C 0.535 176.663 176.117 0.018 0.000 1.273 132 I CA 0.223 61.526 61.300 0.004 0.000 1.298 132 I CB 0.364 38.366 38.000 0.003 0.000 1.071 132 I HN 0.541 nan 8.210 nan 0.000 0.428 133 E N 1.841 122.054 120.200 0.022 0.000 2.352 133 E HA 0.433 4.788 4.350 0.008 0.000 0.280 133 E C -1.543 175.090 176.600 0.055 0.000 0.930 133 E CA -0.829 55.597 56.400 0.044 0.000 0.765 133 E CB 2.131 31.848 29.700 0.027 0.000 1.219 133 E HN 0.136 nan 8.360 nan 0.000 0.434 134 K N 5.197 125.662 120.400 0.109 0.000 2.535 134 K HA 0.374 4.699 4.320 0.008 0.000 0.250 134 K C -1.491 175.189 176.600 0.133 0.000 0.948 134 K CA -0.721 55.641 56.287 0.125 0.000 0.796 134 K CB 1.054 33.653 32.500 0.166 0.000 1.216 134 K HN 0.427 nan 8.250 nan 0.000 0.432 135 I N 5.516 126.120 120.570 0.058 0.000 2.433 135 I HA 0.449 4.624 4.170 0.008 0.000 0.292 135 I C -0.140 175.981 176.117 0.006 0.000 1.001 135 I CA -0.890 60.411 61.300 0.001 0.000 1.119 135 I CB 1.488 39.477 38.000 -0.019 0.000 1.289 135 I HN 0.567 nan 8.210 nan 0.000 0.438 136 I N 4.894 125.453 120.570 -0.019 0.000 2.418 136 I HA 0.272 4.447 4.170 0.008 0.000 0.287 136 I C -0.117 175.984 176.117 -0.027 0.000 1.008 136 I CA -0.257 61.042 61.300 -0.001 0.000 1.104 136 I CB 2.054 40.070 38.000 0.028 0.000 1.264 136 I HN 0.470 nan 8.210 nan 0.000 0.438 137 T N 6.230 120.772 114.554 -0.019 0.000 2.749 137 T HA 0.431 4.786 4.350 0.008 0.000 0.287 137 T C 0.234 174.924 174.700 -0.016 0.000 0.970 137 T CA -0.654 61.431 62.100 -0.024 0.000 0.980 137 T CB 0.690 69.545 68.868 -0.023 0.000 0.924 137 T HN 0.425 nan 8.240 nan 0.000 0.456 138 R N 1.549 122.037 120.500 -0.019 0.000 2.577 138 R HA 0.497 4.842 4.340 0.008 0.000 0.269 138 R C 1.590 177.884 176.300 -0.011 0.000 1.084 138 R CA -0.587 55.507 56.100 -0.011 0.000 1.163 138 R CB 0.340 30.634 30.300 -0.011 0.000 1.100 138 R HN 0.696 nan 8.270 nan 0.000 0.547 139 A N 1.363 124.180 122.820 -0.005 0.000 2.024 139 A HA -0.196 4.129 4.320 0.008 0.000 0.220 139 A C 1.256 178.835 177.584 -0.008 0.000 1.164 139 A CA 1.977 54.011 52.037 -0.005 0.000 0.643 139 A CB -0.503 18.497 19.000 -0.001 0.000 0.806 139 A HN 0.837 nan 8.150 nan 0.000 0.451 140 D N -2.581 117.813 120.400 -0.011 0.000 2.328 140 D HA 0.292 4.937 4.640 0.008 0.000 0.226 140 D C 1.169 177.456 176.300 -0.023 0.000 1.066 140 D CA 0.948 54.939 54.000 -0.015 0.000 0.861 140 D CB -0.444 40.348 40.800 -0.013 0.000 0.912 140 D HN 0.722 nan 8.370 nan 0.000 0.521 141 G N 0.173 108.959 108.800 -0.024 0.000 2.241 141 G HA2 -0.290 3.675 3.960 0.008 0.000 0.244 141 G HA3 -0.290 3.675 3.960 0.008 0.000 0.244 141 G C 0.593 175.467 174.900 -0.043 0.000 0.998 141 G CA 0.432 45.514 45.100 -0.031 0.000 0.621 141 G HN 0.803 nan 8.290 nan 0.000 0.519 142 T N -0.834 113.691 114.554 -0.048 0.000 2.900 142 T HA 0.622 4.977 4.350 0.008 0.000 0.307 142 T C 0.252 174.915 174.700 -0.062 0.000 1.065 142 T CA 0.150 62.211 62.100 -0.066 0.000 1.105 142 T CB 1.608 70.434 68.868 -0.070 0.000 0.979 142 T HN 0.583 nan 8.240 nan 0.000 0.544 143 R N 1.046 121.498 120.500 -0.081 0.000 2.686 143 R HA 0.562 4.907 4.340 0.008 0.000 0.283 143 R C -1.006 175.216 176.300 -0.129 0.000 0.978 143 R CA -0.882 55.164 56.100 -0.090 0.000 0.897 143 R CB 1.996 32.243 30.300 -0.087 0.000 1.192 143 R HN 0.576 nan 8.270 nan 0.000 0.457 144 L N 2.391 123.514 121.223 -0.167 0.000 2.305 144 L HA 0.425 4.770 4.340 0.008 0.000 0.284 144 L C -0.358 176.251 176.870 -0.436 0.000 1.013 144 L CA -0.397 54.248 54.840 -0.325 0.000 0.819 144 L CB 1.723 43.577 42.059 -0.341 0.000 1.227 144 L HN 0.487 nan 8.230 nan 0.000 0.417 145 E N 3.509 123.421 120.200 -0.480 0.000 2.165 145 E HA 0.378 4.733 4.350 0.008 0.000 0.266 145 E C -1.687 174.681 176.600 -0.386 0.000 0.889 145 E CA -0.671 55.529 56.400 -0.333 0.000 0.756 145 E CB 1.882 31.480 29.700 -0.169 0.000 1.131 145 E HN 0.301 nan 8.360 nan 0.000 0.411 146 Y N 1.339 121.632 120.300 -0.011 0.000 2.328 146 Y HA 0.296 4.841 4.550 -0.010 0.000 0.336 146 Y C 0.472 176.366 175.900 -0.010 0.000 0.960 146 Y CA -0.758 57.336 58.100 -0.010 0.000 1.134 146 Y CB 1.786 40.239 38.460 -0.011 0.000 1.166 146 Y HN 0.371 nan 8.280 nan 0.000 0.464 147 T N -1.778 112.857 114.554 0.136 0.000 2.916 147 T HA 0.618 4.973 4.350 0.008 0.000 0.292 147 T C 0.672 175.407 174.700 0.058 0.000 1.064 147 T CA -0.634 61.507 62.100 0.070 0.000 1.011 147 T CB 1.712 70.602 68.868 0.037 0.000 1.152 147 T HN 1.134 nan 8.240 nan 0.000 0.510 148 G N 1.034 109.855 108.800 0.035 0.000 2.221 148 G HA2 -0.201 3.764 3.960 0.008 0.000 0.265 148 G HA3 -0.201 3.764 3.960 0.008 0.000 0.265 148 G C 0.028 174.940 174.900 0.020 0.000 1.041 148 G CA 0.047 45.161 45.100 0.024 0.000 0.807 148 G HN 0.980 nan 8.290 nan 0.000 0.502 149 I N 0.854 121.436 120.570 0.019 0.000 2.452 149 I HA 0.196 4.371 4.170 0.008 0.000 0.287 149 I C 0.633 176.747 176.117 -0.005 0.000 1.079 149 I CA -0.361 60.940 61.300 0.003 0.000 1.387 149 I CB 0.617 38.613 38.000 -0.006 0.000 1.404 149 I HN -0.069 nan 8.210 nan 0.000 0.522 150 K N 4.100 124.494 120.400 -0.010 0.000 2.090 150 K HA 0.263 4.588 4.320 0.008 0.000 0.249 150 K C 1.175 177.765 176.600 -0.016 0.000 0.995 150 K CA -0.452 55.829 56.287 -0.010 0.000 0.914 150 K CB 0.847 33.342 32.500 -0.009 0.000 1.057 150 K HN 0.628 nan 8.250 nan 0.000 0.462 151 S N 0.188 115.880 115.700 -0.013 0.000 2.419 151 S HA -0.195 4.280 4.470 0.008 0.000 0.235 151 S C 1.065 175.654 174.600 -0.018 0.000 1.019 151 S CA 1.509 59.701 58.200 -0.014 0.000 0.982 151 S CB -0.389 62.805 63.200 -0.010 0.000 0.789 151 S HN 0.714 nan 8.310 nan 0.000 0.490 152 D N 1.092 121.481 120.400 -0.019 0.000 2.363 152 D HA 0.156 4.801 4.640 0.008 0.000 0.226 152 D C 1.395 177.676 176.300 -0.031 0.000 1.020 152 D CA 0.731 54.718 54.000 -0.022 0.000 0.892 152 D CB -0.808 39.981 40.800 -0.018 0.000 0.900 152 D HN 0.605 nan 8.370 nan 0.000 0.531 153 G N 0.022 108.799 108.800 -0.038 0.000 2.175 153 G HA2 -0.275 3.690 3.960 0.008 0.000 0.244 153 G HA3 -0.275 3.690 3.960 0.008 0.000 0.244 153 G C 0.351 175.210 174.900 -0.068 0.000 0.982 153 G CA 0.446 45.511 45.100 -0.057 0.000 0.641 153 G HN 0.848 nan 8.290 nan 0.000 0.527 154 S N -0.344 115.328 115.700 -0.046 0.000 2.646 154 S HA 0.920 5.395 4.470 0.008 0.000 0.276 154 S C 0.442 175.028 174.600 -0.023 0.000 1.222 154 S CA 0.623 58.801 58.200 -0.037 0.000 1.014 154 S CB 2.552 65.738 63.200 -0.023 0.000 0.991 154 S HN 2.072 nan 8.310 nan 0.000 0.533 155 G N 0.858 109.655 108.800 -0.005 0.000 2.428 155 G HA2 0.407 4.372 3.960 0.008 0.000 0.304 155 G HA3 0.407 4.372 3.960 0.008 0.000 0.304 155 G C -1.879 173.055 174.900 0.057 0.000 1.303 155 G CA -0.955 44.160 45.100 0.025 0.000 0.825 155 G HN 0.639 nan 8.290 nan 0.000 0.484 156 K N -0.023 120.423 120.400 0.076 0.000 2.110 156 K HA 0.734 5.059 4.320 0.008 0.000 0.263 156 K C -0.383 176.297 176.600 0.134 0.000 0.975 156 K CA -0.339 55.996 56.287 0.079 0.000 0.895 156 K CB 1.942 34.471 32.500 0.048 0.000 1.060 156 K HN 0.843 nan 8.250 nan 0.000 0.448 157 A N 2.561 125.445 122.820 0.107 0.000 2.371 157 A HA 0.523 4.848 4.320 0.008 0.000 0.311 157 A C -0.952 176.617 177.584 -0.025 0.000 1.068 157 A CA -0.694 51.389 52.037 0.077 0.000 0.744 157 A CB 1.201 20.316 19.000 0.190 0.000 1.239 157 A HN 0.675 nan 8.150 nan 0.000 0.435 158 K N 1.800 122.128 120.400 -0.121 0.000 2.427 158 K HA 0.504 4.829 4.320 0.008 0.000 0.252 158 K C -1.254 175.258 176.600 -0.147 0.000 0.931 158 K CA -0.278 55.951 56.287 -0.096 0.000 0.793 158 K CB 1.819 34.275 32.500 -0.074 0.000 1.211 158 K HN 0.748 nan 8.250 nan 0.000 0.426 159 E N 3.546 123.689 120.200 -0.095 0.000 2.155 159 E HA 0.255 4.610 4.350 0.008 0.000 0.264 159 E C -1.378 175.159 176.600 -0.105 0.000 0.886 159 E CA -0.872 55.465 56.400 -0.105 0.000 0.752 159 E CB 1.688 31.351 29.700 -0.062 0.000 1.133 159 E HN 0.332 nan 8.360 nan 0.000 0.414 160 V N 6.754 126.595 119.914 -0.122 0.000 2.334 160 V HA 0.310 4.435 4.120 0.008 0.000 0.267 160 V C 0.166 176.158 176.094 -0.170 0.000 1.040 160 V CA -0.295 61.928 62.300 -0.129 0.000 0.866 160 V CB 0.344 32.108 31.823 -0.099 0.000 1.019 160 V HN 0.642 nan 8.190 nan 0.000 0.468 161 L N 3.158 124.216 121.223 -0.275 0.000 2.341 161 L HA 0.604 4.949 4.340 0.008 0.000 0.267 161 L C 0.377 177.047 176.870 -0.333 0.000 1.022 161 L CA -1.099 53.521 54.840 -0.367 0.000 0.844 161 L CB 1.366 43.038 42.059 -0.645 0.000 1.436 161 L HN 0.413 nan 8.230 nan 0.000 0.483 162 K N 0.283 120.513 120.400 -0.284 0.000 2.278 162 K HA 0.318 4.643 4.320 0.008 0.000 0.289 162 K C 0.562 177.101 176.600 -0.101 0.000 1.080 162 K CA 0.864 57.067 56.287 -0.140 0.000 0.934 162 K CB -0.124 32.332 32.500 -0.073 0.000 1.093 162 K HN 0.772 nan 8.250 nan 0.000 0.459 163 G N 3.269 112.046 108.800 -0.038 0.000 2.232 163 G HA2 -0.276 3.689 3.960 0.008 0.000 0.226 163 G HA3 -0.276 3.689 3.960 0.008 0.000 0.226 163 G C -0.669 174.354 174.900 0.204 0.000 0.996 163 G CA 0.444 45.610 45.100 0.109 0.000 0.626 163 G HN 0.758 nan 8.290 nan 0.000 0.509 164 Y N -2.598 117.696 120.300 -0.010 0.000 2.750 164 Y HA 0.734 5.286 4.550 0.003 0.000 0.335 164 Y C -0.838 175.057 175.900 -0.009 0.000 1.252 164 Y CA -1.458 56.637 58.100 -0.008 0.000 1.064 164 Y CB 0.832 39.288 38.460 -0.006 0.000 1.321 164 Y HN 0.525 nan 8.280 nan 0.000 0.451 165 V N 2.432 122.421 119.914 0.125 0.000 2.735 165 V HA 0.563 4.688 4.120 0.008 0.000 0.310 165 V C -0.618 175.549 176.094 0.122 0.000 1.061 165 V CA -0.862 61.456 62.300 0.031 0.000 0.913 165 V CB 1.835 33.666 31.823 0.012 0.000 1.005 165 V HN 0.725 nan 8.190 nan 0.000 0.428 166 L N 3.589 124.860 121.223 0.080 0.000 2.325 166 L HA 0.697 5.042 4.340 0.008 0.000 0.278 166 L C -0.210 176.684 176.870 0.040 0.000 1.023 166 L CA -0.498 54.400 54.840 0.096 0.000 0.811 166 L CB 1.890 44.018 42.059 0.115 0.000 1.249 166 L HN 0.638 nan 8.230 nan 0.000 0.431 167 E N 0.689 120.912 120.200 0.039 0.000 2.288 167 E HA 0.785 5.140 4.350 0.008 0.000 0.268 167 E C -0.302 176.312 176.600 0.024 0.000 0.885 167 E CA -0.665 55.748 56.400 0.022 0.000 0.767 167 E CB 2.793 32.504 29.700 0.019 0.000 1.220 167 E HN 0.760 nan 8.360 nan 0.000 0.427 168 G N 0.577 109.392 108.800 0.025 0.000 2.512 168 G HA2 0.429 4.394 3.960 0.008 0.000 0.186 168 G HA3 0.429 4.394 3.960 0.008 0.000 0.186 168 G C -1.107 173.818 174.900 0.042 0.000 1.189 168 G CA -0.058 45.059 45.100 0.028 0.000 0.994 168 G HN 0.582 nan 8.290 nan 0.000 0.506 169 T N -2.003 112.580 114.554 0.049 0.000 2.896 169 T HA 0.690 5.045 4.350 0.008 0.000 0.297 169 T C -1.360 173.384 174.700 0.074 0.000 1.108 169 T CA -0.572 61.562 62.100 0.056 0.000 1.004 169 T CB 2.094 70.978 68.868 0.026 0.000 1.159 169 T HN 1.181 nan 8.240 nan 0.000 0.499 170 L N 2.315 123.578 121.223 0.066 0.000 2.317 170 L HA 0.827 5.172 4.340 0.008 0.000 0.281 170 L C 0.209 177.055 176.870 -0.040 0.000 1.024 170 L CA 0.198 55.039 54.840 0.002 0.000 0.810 170 L CB 1.817 43.822 42.059 -0.091 0.000 1.240 170 L HN 1.224 nan 8.230 nan 0.000 0.427 171 T N 1.078 115.596 114.554 -0.059 0.000 2.831 171 T HA 0.686 5.041 4.350 0.008 0.000 0.287 171 T C 0.866 175.518 174.700 -0.080 0.000 1.070 171 T CA -0.189 61.875 62.100 -0.059 0.000 1.010 171 T CB 1.226 70.070 68.868 -0.040 0.000 1.264 171 T HN 0.684 nan 8.240 nan 0.000 0.532 172 A N 0.156 122.937 122.820 -0.065 0.000 1.972 172 A HA -0.002 4.323 4.320 0.008 0.000 0.219 172 A C 2.046 179.593 177.584 -0.061 0.000 1.169 172 A CA 1.727 53.724 52.037 -0.067 0.000 0.635 172 A CB -1.023 17.948 19.000 -0.049 0.000 0.810 172 A HN 0.936 nan 8.150 nan 0.000 0.446 173 E N -0.406 119.765 120.200 -0.049 0.000 2.112 173 E HA -0.011 4.344 4.350 0.008 0.000 0.190 173 E C 0.414 176.988 176.600 -0.044 0.000 0.979 173 E CA 1.181 57.557 56.400 -0.041 0.000 0.814 173 E CB -0.011 29.669 29.700 -0.034 0.000 0.762 173 E HN 0.812 nan 8.360 nan 0.000 0.460 174 K N -1.019 119.352 120.400 -0.048 0.000 2.642 174 K HA 0.353 4.678 4.320 0.008 0.000 0.290 174 K C -1.307 175.275 176.600 -0.029 0.000 1.006 174 K CA -0.785 55.478 56.287 -0.040 0.000 0.869 174 K CB 1.583 34.060 32.500 -0.038 0.000 1.499 174 K HN -0.288 nan 8.250 nan 0.000 0.403 175 T N 1.323 115.880 114.554 0.005 0.000 2.829 175 T HA 0.459 4.814 4.350 0.008 0.000 0.282 175 T C -0.921 173.793 174.700 0.024 0.000 0.990 175 T CA -0.376 61.763 62.100 0.064 0.000 1.028 175 T CB 1.389 70.362 68.868 0.176 0.000 0.951 175 T HN 0.506 nan 8.240 nan 0.000 0.460 176 T N 3.924 118.492 114.554 0.024 0.000 2.890 176 T HA 0.503 4.858 4.350 0.008 0.000 0.295 176 T C -0.549 174.154 174.700 0.006 0.000 0.993 176 T CA -0.545 61.550 62.100 -0.009 0.000 0.979 176 T CB 0.408 69.262 68.868 -0.023 0.000 0.967 176 T HN 0.322 nan 8.240 nan 0.000 0.441 177 L N 3.267 124.488 121.223 -0.002 0.000 2.317 177 L HA 0.819 5.164 4.340 0.008 0.000 0.281 177 L C -0.535 176.341 176.870 0.010 0.000 1.024 177 L CA -1.077 53.772 54.840 0.016 0.000 0.810 177 L CB 1.735 43.812 42.059 0.030 0.000 1.240 177 L HN 0.304 nan 8.230 nan 0.000 0.427 178 V N 3.561 123.487 119.914 0.020 0.000 2.656 178 V HA 0.568 4.693 4.120 0.008 0.000 0.307 178 V C -0.417 175.693 176.094 0.026 0.000 1.051 178 V CA -0.638 61.670 62.300 0.013 0.000 0.893 178 V CB 2.558 34.384 31.823 0.006 0.000 0.999 178 V HN 0.430 nan 8.190 nan 0.000 0.426 179 V N 4.418 124.348 119.914 0.026 0.000 2.638 179 V HA 0.550 4.675 4.120 0.008 0.000 0.306 179 V C -0.416 175.688 176.094 0.017 0.000 1.052 179 V CA -0.925 61.391 62.300 0.026 0.000 0.885 179 V CB 2.182 34.025 31.823 0.035 0.000 0.999 179 V HN 0.846 nan 8.190 nan 0.000 0.424 180 K N 2.831 123.238 120.400 0.011 0.000 2.270 180 K HA 0.755 5.080 4.320 0.008 0.000 0.255 180 K C -1.081 175.523 176.600 0.006 0.000 0.936 180 K CA -0.765 55.527 56.287 0.008 0.000 0.809 180 K CB 2.481 34.985 32.500 0.006 0.000 1.131 180 K HN 0.683 nan 8.250 nan 0.000 0.427 181 E N 1.536 121.740 120.200 0.006 0.000 2.317 181 E HA 0.375 4.730 4.350 0.008 0.000 0.270 181 E C 0.127 176.730 176.600 0.005 0.000 0.899 181 E CA 0.228 56.631 56.400 0.004 0.000 0.814 181 E CB 1.037 30.739 29.700 0.004 0.000 1.296 181 E HN 0.691 nan 8.360 nan 0.000 0.404 182 G N 3.386 112.188 108.800 0.003 0.000 2.565 182 G HA2 -0.399 3.566 3.960 0.008 0.000 0.295 182 G HA3 -0.399 3.566 3.960 0.008 0.000 0.295 182 G C 0.934 175.836 174.900 0.004 0.000 1.165 182 G CA 0.907 46.009 45.100 0.003 0.000 0.977 182 G HN 1.151 nan 8.290 nan 0.000 0.546 183 T N -1.177 113.380 114.554 0.004 0.000 3.107 183 T HA 0.534 4.889 4.350 0.008 0.000 0.249 183 T C 0.693 175.396 174.700 0.005 0.000 1.096 183 T CA 0.811 62.913 62.100 0.004 0.000 1.012 183 T CB 0.272 69.142 68.868 0.004 0.000 0.977 183 T HN 0.937 nan 8.240 nan 0.000 0.527 184 V N 1.975 121.894 119.914 0.007 0.000 2.481 184 V HA 0.519 4.644 4.120 0.008 0.000 0.286 184 V C 0.059 176.158 176.094 0.009 0.000 1.042 184 V CA -0.546 61.760 62.300 0.010 0.000 0.928 184 V CB 1.516 33.348 31.823 0.015 0.000 0.986 184 V HN 0.377 nan 8.190 nan 0.000 0.462 185 T N 5.639 120.197 114.554 0.007 0.000 2.841 185 T HA 0.546 4.901 4.350 0.008 0.000 0.285 185 T C -0.842 173.859 174.700 0.002 0.000 0.991 185 T CA -0.293 61.809 62.100 0.003 0.000 0.966 185 T CB 1.376 70.242 68.868 -0.003 0.000 0.962 185 T HN 0.428 nan 8.240 nan 0.000 0.438 186 L N 3.205 124.433 121.223 0.008 0.000 2.296 186 L HA 0.711 5.056 4.340 0.008 0.000 0.286 186 L C -0.500 176.360 176.870 -0.018 0.000 1.023 186 L CA 0.066 54.909 54.840 0.005 0.000 0.812 186 L CB 1.498 43.585 42.059 0.047 0.000 1.223 186 L HN 0.559 nan 8.230 nan 0.000 0.421 187 S N 4.757 120.417 115.700 -0.067 0.000 2.498 187 S HA 0.445 4.920 4.470 0.008 0.000 0.317 187 S C -0.748 173.742 174.600 -0.183 0.000 1.090 187 S CA -0.686 57.458 58.200 -0.093 0.000 1.089 187 S CB 1.088 64.233 63.200 -0.093 0.000 0.997 187 S HN 0.549 nan 8.310 nan 0.000 0.470 188 K N 3.608 123.915 120.400 -0.155 0.000 2.263 188 K HA 0.290 4.615 4.320 0.008 0.000 0.272 188 K C -0.983 175.510 176.600 -0.179 0.000 1.033 188 K CA -0.529 55.612 56.287 -0.244 0.000 0.884 188 K CB 0.357 32.777 32.500 -0.134 0.000 1.107 188 K HN 0.481 nan 8.250 nan 0.000 0.460 189 N N 4.740 123.296 118.700 -0.241 0.000 2.399 189 N HA 0.402 5.147 4.740 0.008 0.000 0.295 189 N C -0.772 174.663 175.510 -0.125 0.000 1.048 189 N CA -0.379 52.577 53.050 -0.157 0.000 0.886 189 N CB 1.537 39.918 38.487 -0.176 0.000 1.185 189 N HN 0.522 nan 8.380 nan 0.000 0.487 190 I N 1.146 121.684 120.570 -0.053 0.000 2.439 190 I HA 0.137 4.312 4.170 0.008 0.000 0.285 190 I C 0.784 176.897 176.117 -0.008 0.000 1.021 190 I CA -0.589 60.701 61.300 -0.017 0.000 1.091 190 I CB 1.547 39.564 38.000 0.029 0.000 1.242 190 I HN 0.471 nan 8.210 nan 0.000 0.439 191 S N 4.875 120.569 115.700 -0.010 0.000 2.626 191 S HA 0.248 4.723 4.470 0.008 0.000 0.257 191 S C 1.031 175.630 174.600 -0.001 0.000 1.288 191 S CA -0.422 57.772 58.200 -0.010 0.000 0.980 191 S CB 1.007 64.205 63.200 -0.004 0.000 0.975 191 S HN 0.622 nan 8.310 nan 0.000 0.577 192 K N 0.703 121.097 120.400 -0.011 0.000 2.103 192 K HA -0.077 4.248 4.320 0.008 0.000 0.207 192 K C 2.310 178.913 176.600 0.004 0.000 1.048 192 K CA 1.713 57.993 56.287 -0.011 0.000 0.930 192 K CB -0.472 32.016 32.500 -0.020 0.000 0.716 192 K HN 0.631 nan 8.250 nan 0.000 0.444 193 S N -0.396 115.309 115.700 0.008 0.000 2.474 193 S HA 0.009 4.484 4.470 0.008 0.000 0.235 193 S C 1.410 176.025 174.600 0.025 0.000 0.997 193 S CA 0.784 58.994 58.200 0.016 0.000 0.949 193 S CB 0.035 63.245 63.200 0.018 0.000 0.766 193 S HN 0.582 nan 8.310 nan 0.000 0.517 194 G N 1.301 110.118 108.800 0.028 0.000 2.131 194 G HA2 -0.215 3.750 3.960 0.008 0.000 0.223 194 G HA3 -0.215 3.750 3.960 0.008 0.000 0.223 194 G C -0.389 174.536 174.900 0.040 0.000 0.990 194 G CA -0.311 44.812 45.100 0.038 0.000 0.671 194 G HN 0.534 nan 8.290 nan 0.000 0.521 195 E N -0.042 120.179 120.200 0.035 0.000 2.313 195 E HA 0.462 4.817 4.350 0.008 0.000 0.276 195 E C 0.144 176.762 176.600 0.030 0.000 1.031 195 E CA -0.523 55.907 56.400 0.049 0.000 0.857 195 E CB 2.047 31.778 29.700 0.052 0.000 1.040 195 E HN 0.105 nan 8.360 nan 0.000 0.408 196 V N 3.043 122.989 119.914 0.053 0.000 2.439 196 V HA 0.298 4.423 4.120 0.008 0.000 0.282 196 V C 0.005 176.045 176.094 -0.090 0.000 1.039 196 V CA -0.302 61.984 62.300 -0.022 0.000 0.913 196 V CB 1.307 33.150 31.823 0.033 0.000 0.983 196 V HN 0.794 nan 8.190 nan 0.000 0.460 197 S N 3.880 119.350 115.700 -0.384 0.000 2.569 197 S HA 0.896 5.371 4.470 0.008 0.000 0.280 197 S C -1.179 172.732 174.600 -1.149 0.000 1.111 197 S CA -0.764 56.907 58.200 -0.882 0.000 0.887 197 S CB 2.151 65.053 63.200 -0.497 0.000 1.095 197 S HN 0.409 nan 8.310 nan 0.000 0.476 198 V N 1.384 120.251 119.914 -1.745 0.000 2.760 198 V HA 0.594 4.719 4.120 0.008 0.000 0.309 198 V C -0.741 174.965 176.094 -0.647 0.000 1.077 198 V CA -0.603 61.033 62.300 -1.107 0.000 0.910 198 V CB 1.771 32.811 31.823 -1.306 0.000 1.008 198 V HN 1.022 nan 8.190 nan 0.000 0.424 199 E N 3.103 123.091 120.200 -0.354 0.000 2.277 199 E HA 0.773 5.128 4.350 0.008 0.000 0.266 199 E C -1.366 175.182 176.600 -0.087 0.000 0.901 199 E CA -0.800 55.498 56.400 -0.170 0.000 0.782 199 E CB 3.252 32.869 29.700 -0.139 0.000 1.228 199 E HN 0.548 nan 8.360 nan 0.000 0.424 200 L N 2.118 123.324 121.223 -0.028 0.000 2.431 200 L HA 0.590 4.935 4.340 0.008 0.000 0.266 200 L C -1.727 175.144 176.870 0.002 0.000 0.978 200 L CA -0.550 54.289 54.840 -0.001 0.000 0.822 200 L CB 1.829 43.908 42.059 0.033 0.000 1.310 200 L HN 0.505 nan 8.230 nan 0.000 0.409 201 N N 1.775 120.475 118.700 0.001 0.000 2.235 201 N HA 0.474 5.219 4.740 0.008 0.000 0.293 201 N C -2.126 173.387 175.510 0.005 0.000 1.083 201 N CA -0.455 52.596 53.050 0.002 0.000 0.801 201 N CB 2.179 40.664 38.487 -0.004 0.000 1.559 201 N HN 0.576 nan 8.380 nan 0.000 0.472 202 D N 0.283 120.687 120.400 0.006 0.000 2.757 202 D HA 0.251 4.896 4.640 0.008 0.000 0.249 202 D C 0.273 176.575 176.300 0.004 0.000 1.168 202 D CA -0.372 53.632 54.000 0.007 0.000 0.870 202 D CB 1.544 42.350 40.800 0.009 0.000 1.411 202 D HN 0.605 nan 8.370 nan 0.000 0.525 203 T N 0.133 114.689 114.554 0.003 0.000 3.129 203 T HA 0.030 4.385 4.350 0.008 0.000 0.251 203 T C 0.690 175.392 174.700 0.002 0.000 1.117 203 T CA -0.427 61.674 62.100 0.002 0.000 1.034 203 T CB -0.042 68.826 68.868 0.001 0.000 0.968 203 T HN 0.242 nan 8.240 nan 0.000 0.526 204 D N 2.893 123.294 120.400 0.003 0.000 2.583 204 D HA -0.040 4.605 4.640 0.008 0.000 0.232 204 D C 1.179 177.480 176.300 0.002 0.000 1.128 204 D CA 0.467 54.469 54.000 0.003 0.000 0.859 204 D CB 1.002 41.805 40.800 0.004 0.000 1.169 204 D HN 0.449 nan 8.370 nan 0.000 0.481 205 S N 1.297 116.998 115.700 0.002 0.000 2.605 205 S HA 0.066 4.541 4.470 0.008 0.000 0.217 205 S C 0.595 175.196 174.600 0.001 0.000 0.958 205 S CA -0.541 57.659 58.200 0.001 0.000 0.919 205 S CB 0.185 63.386 63.200 0.001 0.000 0.780 205 S HN 0.241 nan 8.310 nan 0.000 0.507 206 S N 0.435 116.136 115.700 0.001 0.000 2.552 206 S HA 0.698 5.173 4.470 0.008 0.000 0.314 206 S C 0.841 175.441 174.600 0.001 0.000 1.099 206 S CA -0.245 57.956 58.200 0.001 0.000 1.070 206 S CB 1.209 64.410 63.200 0.001 0.000 0.998 206 S HN 0.418 nan 8.310 nan 0.000 0.474 207 A N 4.534 127.354 122.820 0.000 0.000 2.125 207 A HA 0.196 4.521 4.320 0.008 0.000 0.219 207 A C 2.181 179.764 177.584 -0.001 0.000 1.156 207 A CA 1.572 53.608 52.037 -0.001 0.000 0.671 207 A CB -0.872 18.127 19.000 -0.001 0.000 0.794 207 A HN 1.188 nan 8.150 nan 0.000 0.459 208 A N -0.388 122.432 122.820 -0.000 0.000 1.933 208 A HA -0.054 4.271 4.320 0.008 0.000 0.218 208 A C 2.214 179.799 177.584 0.001 0.000 1.175 208 A CA 2.337 54.374 52.037 -0.000 0.000 0.628 208 A CB -0.670 18.330 19.000 0.000 0.000 0.814 208 A HN 0.781 nan 8.150 nan 0.000 0.444 209 T N -3.956 110.599 114.554 0.002 0.000 2.975 209 T HA 0.241 4.596 4.350 0.008 0.000 0.261 209 T C 0.596 175.298 174.700 0.005 0.000 0.984 209 T CA 0.048 62.150 62.100 0.003 0.000 0.911 209 T CB -0.165 68.705 68.868 0.004 0.000 1.127 209 T HN 0.333 nan 8.240 nan 0.000 0.514 210 K N 2.123 122.525 120.400 0.004 0.000 2.412 210 K HA 0.191 4.516 4.320 0.008 0.000 0.281 210 K C -0.847 175.757 176.600 0.007 0.000 1.027 210 K CA -0.161 56.129 56.287 0.005 0.000 0.989 210 K CB 0.402 32.904 32.500 0.004 0.000 0.935 210 K HN -0.051 nan 8.250 nan 0.000 0.475 211 K N 2.238 122.644 120.400 0.011 0.000 2.205 211 K HA 0.215 4.540 4.320 0.008 0.000 0.279 211 K C -0.468 176.142 176.600 0.017 0.000 1.027 211 K CA -0.278 56.019 56.287 0.016 0.000 0.932 211 K CB 1.780 34.293 32.500 0.023 0.000 1.032 211 K HN 0.755 nan 8.250 nan 0.000 0.466 212 T N -1.390 113.175 114.554 0.018 0.000 2.916 212 T HA 0.896 5.251 4.350 0.008 0.000 0.292 212 T C -0.968 173.753 174.700 0.034 0.000 1.064 212 T CA -1.131 60.982 62.100 0.021 0.000 1.011 212 T CB 1.985 70.860 68.868 0.013 0.000 1.152 212 T HN 0.449 nan 8.240 nan 0.000 0.510 213 A N 0.403 123.252 122.820 0.048 0.000 2.547 213 A HA 0.883 5.208 4.320 0.008 0.000 0.297 213 A C -0.698 176.942 177.584 0.093 0.000 1.056 213 A CA -0.746 51.337 52.037 0.077 0.000 0.688 213 A CB 1.295 20.357 19.000 0.102 0.000 1.282 213 A HN 1.606 nan 8.150 nan 0.000 0.400 214 A N 1.922 124.806 122.820 0.106 0.000 2.303 214 A HA 0.641 4.966 4.320 0.008 0.000 0.320 214 A C -0.636 177.062 177.584 0.190 0.000 1.192 214 A CA -0.376 51.730 52.037 0.115 0.000 0.821 214 A CB 0.608 19.644 19.000 0.060 0.000 1.188 214 A HN 1.217 nan 8.150 nan 0.000 0.492 215 W N 4.126 125.432 121.300 0.010 0.000 2.390 215 W HA 0.365 5.039 4.660 0.022 0.000 0.312 215 W C -0.976 175.551 176.519 0.013 0.000 1.123 215 W CA -0.541 56.808 57.345 0.007 0.000 1.202 215 W CB 1.140 30.586 29.460 -0.024 0.000 1.251 215 W HN 0.707 nan 8.180 nan 0.000 0.511 216 N N 3.184 121.459 118.700 -0.709 0.000 2.558 216 N HA 0.053 4.798 4.740 0.008 0.000 0.242 216 N C 0.842 175.774 175.510 -0.963 0.000 0.979 216 N CA 0.021 52.710 53.050 -0.602 0.000 0.931 216 N CB 1.276 39.564 38.487 -0.332 0.000 1.122 216 N HN 0.366 nan 8.380 nan 0.000 0.508 217 S N 1.202 116.495 115.700 -0.677 0.000 2.419 217 S HA -0.087 4.388 4.470 0.008 0.000 0.233 217 S C 1.901 176.382 174.600 -0.199 0.000 1.016 217 S CA 0.948 58.960 58.200 -0.313 0.000 0.974 217 S CB -0.443 62.811 63.200 0.090 0.000 0.786 217 S HN 0.528 nan 8.310 nan 0.000 0.492 218 G N 1.852 110.541 108.800 -0.185 0.000 2.432 218 G HA2 -0.092 3.873 3.960 0.008 0.000 0.219 218 G HA3 -0.092 3.873 3.960 0.008 0.000 0.219 218 G C 1.417 176.244 174.900 -0.123 0.000 1.135 218 G CA 1.319 46.351 45.100 -0.114 0.000 0.767 218 G HN 0.722 nan 8.290 nan 0.000 0.550 219 T N -3.449 110.985 114.554 -0.201 0.000 3.084 219 T HA 0.341 4.696 4.350 0.008 0.000 0.270 219 T C 1.067 175.655 174.700 -0.186 0.000 1.008 219 T CA 0.753 62.758 62.100 -0.158 0.000 0.900 219 T CB 0.143 68.927 68.868 -0.141 0.000 1.084 219 T HN 0.197 nan 8.240 nan 0.000 0.538 220 S N 0.937 116.450 115.700 -0.313 0.000 3.581 220 S HA -0.143 4.332 4.470 0.008 0.000 0.354 220 S C 0.147 174.579 174.600 -0.280 0.000 1.059 220 S CA 0.921 58.959 58.200 -0.270 0.000 1.060 220 S CB -2.199 61.088 63.200 0.145 0.000 0.908 220 S HN 0.826 nan 8.310 nan 0.000 0.475 221 T N 1.417 115.606 114.554 -0.609 0.000 2.848 221 T HA 0.590 4.945 4.350 0.008 0.000 0.285 221 T C -0.498 174.146 174.700 -0.093 0.000 0.995 221 T CA -0.599 61.417 62.100 -0.140 0.000 0.970 221 T CB 1.708 70.530 68.868 -0.076 0.000 0.976 221 T HN 0.207 nan 8.240 nan 0.000 0.441 222 L N 3.706 125.143 121.223 0.357 0.000 2.257 222 L HA 0.493 4.838 4.340 0.008 0.000 0.290 222 L C -0.111 176.912 176.870 0.256 0.000 1.044 222 L CA 0.150 55.243 54.840 0.422 0.000 0.810 222 L CB 0.834 43.226 42.059 0.554 0.000 1.193 222 L HN 0.624 nan 8.230 nan 0.000 0.425 223 T N 6.580 121.244 114.554 0.184 0.000 2.743 223 T HA 0.508 4.863 4.350 0.008 0.000 0.292 223 T C 0.203 174.970 174.700 0.111 0.000 0.972 223 T CA -0.161 62.031 62.100 0.153 0.000 0.967 223 T CB 0.214 69.147 68.868 0.109 0.000 0.926 223 T HN 0.361 nan 8.240 nan 0.000 0.459 224 I N 2.966 123.602 120.570 0.111 0.000 2.396 224 I HA 0.331 4.506 4.170 0.008 0.000 0.292 224 I C 0.593 176.717 176.117 0.011 0.000 0.999 224 I CA -0.401 60.942 61.300 0.071 0.000 1.310 224 I CB 1.223 39.275 38.000 0.086 0.000 1.404 224 I HN 0.461 nan 8.210 nan 0.000 0.496 225 T N 5.289 119.840 114.554 -0.005 0.000 2.863 225 T HA 0.570 4.925 4.350 0.008 0.000 0.285 225 T C -0.599 174.091 174.700 -0.016 0.000 1.009 225 T CA -0.480 61.597 62.100 -0.038 0.000 0.989 225 T CB 2.113 70.951 68.868 -0.050 0.000 1.004 225 T HN 0.227 nan 8.240 nan 0.000 0.455 226 V N 3.832 123.734 119.914 -0.021 0.000 2.482 226 V HA 0.490 4.615 4.120 0.008 0.000 0.295 226 V C 0.118 176.203 176.094 -0.015 0.000 1.026 226 V CA -1.008 61.287 62.300 -0.009 0.000 0.856 226 V CB 1.270 33.093 31.823 0.000 0.000 1.001 226 V HN 1.019 nan 8.190 nan 0.000 0.424 227 N N 3.789 122.482 118.700 -0.012 0.000 2.681 227 N HA -0.223 4.522 4.740 0.008 0.000 0.259 227 N C 0.653 176.151 175.510 -0.020 0.000 1.066 227 N CA 1.090 54.133 53.050 -0.012 0.000 0.717 227 N CB -1.011 37.471 38.487 -0.008 0.000 0.885 227 N HN 0.958 nan 8.380 nan 0.000 0.547 228 S N -2.004 113.681 115.700 -0.024 0.000 3.017 228 S HA -0.283 4.192 4.470 0.008 0.000 0.283 228 S C 0.018 174.587 174.600 -0.050 0.000 1.304 228 S CA 1.734 59.914 58.200 -0.033 0.000 1.224 228 S CB -0.690 62.496 63.200 -0.024 0.000 1.480 228 S HN 0.744 nan 8.310 nan 0.000 0.698 229 K N 1.353 121.720 120.400 -0.056 0.000 2.185 229 K HA 0.357 4.682 4.320 0.008 0.000 0.269 229 K C -0.140 176.380 176.600 -0.133 0.000 0.987 229 K CA -0.603 55.634 56.287 -0.083 0.000 0.865 229 K CB 1.029 33.498 32.500 -0.053 0.000 1.090 229 K HN 0.130 nan 8.250 nan 0.000 0.450 230 K N 1.302 121.547 120.400 -0.258 0.000 2.412 230 K HA -0.021 4.304 4.320 0.008 0.000 0.281 230 K C 0.895 177.296 176.600 -0.332 0.000 1.027 230 K CA 0.288 56.296 56.287 -0.465 0.000 0.989 230 K CB 0.645 32.511 32.500 -1.057 0.000 0.935 230 K HN 0.756 nan 8.250 nan 0.000 0.475 231 T N -0.134 114.368 114.554 -0.088 0.000 3.019 231 T HA 0.113 4.468 4.350 0.008 0.000 0.247 231 T C 0.049 174.927 174.700 0.297 0.000 0.992 231 T CA -0.162 62.004 62.100 0.110 0.000 1.036 231 T CB 0.354 69.258 68.868 0.060 0.000 1.063 231 T HN 0.479 nan 8.240 nan 0.000 0.476 232 K N 0.839 121.426 120.400 0.311 0.000 2.546 232 K HA 0.599 4.924 4.320 0.008 0.000 0.264 232 K C -2.332 174.452 176.600 0.306 0.000 0.937 232 K CA -0.888 55.568 56.287 0.282 0.000 0.833 232 K CB 2.002 34.583 32.500 0.135 0.000 1.378 232 K HN -0.102 nan 8.250 nan 0.000 0.432 233 D N 1.795 122.312 120.400 0.195 0.000 2.217 233 D HA 0.383 5.028 4.640 0.008 0.000 0.243 233 D C -0.890 175.467 176.300 0.094 0.000 1.054 233 D CA -0.309 53.783 54.000 0.153 0.000 0.838 233 D CB 1.213 42.051 40.800 0.064 0.000 1.162 233 D HN 0.266 nan 8.370 nan 0.000 0.472 234 L N 2.519 123.831 121.223 0.148 0.000 2.294 234 L HA 0.424 4.769 4.340 0.008 0.000 0.283 234 L C -0.644 176.311 176.870 0.142 0.000 1.015 234 L CA -0.961 53.934 54.840 0.092 0.000 0.831 234 L CB 1.599 43.770 42.059 0.187 0.000 1.217 234 L HN 0.015 nan 8.230 nan 0.000 0.420 235 V N 3.567 123.479 119.914 -0.002 0.000 2.394 235 V HA 0.324 4.450 4.120 0.008 0.000 0.282 235 V C -0.353 175.708 176.094 -0.055 0.000 1.031 235 V CA -0.344 62.001 62.300 0.074 0.000 0.881 235 V CB 1.373 33.209 31.823 0.022 0.000 0.982 235 V HN 0.353 nan 8.190 nan 0.000 0.451 236 F N 3.450 123.503 119.950 0.173 0.000 2.313 236 F HA 0.403 4.935 4.527 0.009 0.000 0.369 236 F C 1.100 176.980 175.800 0.132 0.000 1.109 236 F CA -0.540 57.567 58.000 0.178 0.000 1.132 236 F CB 1.097 40.258 39.000 0.269 0.000 1.291 236 F HN 0.593 nan 8.300 nan 0.000 0.496 237 T N -1.579 113.066 114.554 0.152 0.000 2.816 237 T HA 0.176 4.531 4.350 0.008 0.000 0.282 237 T C 1.332 176.095 174.700 0.106 0.000 0.993 237 T CA -0.153 62.008 62.100 0.102 0.000 0.994 237 T CB 1.340 70.235 68.868 0.045 0.000 1.025 237 T HN 0.511 nan 8.240 nan 0.000 0.529 238 S N 0.023 115.768 115.700 0.076 0.000 2.555 238 S HA -0.021 4.454 4.470 0.008 0.000 0.230 238 S C 1.535 176.163 174.600 0.047 0.000 0.978 238 S CA 0.308 58.546 58.200 0.064 0.000 0.934 238 S CB -0.608 62.621 63.200 0.048 0.000 0.766 238 S HN 0.637 nan 8.310 nan 0.000 0.533 239 S N 2.083 117.806 115.700 0.038 0.000 2.660 239 S HA 0.236 4.711 4.470 0.008 0.000 0.227 239 S C 0.077 174.689 174.600 0.020 0.000 0.948 239 S CA -0.226 57.987 58.200 0.022 0.000 0.948 239 S CB -0.735 62.473 63.200 0.013 0.000 0.779 239 S HN 0.760 nan 8.310 nan 0.000 0.487 240 N N 1.372 120.097 118.700 0.041 0.000 2.747 240 N HA -0.153 4.592 4.740 0.008 0.000 0.249 240 N C -0.095 175.430 175.510 0.025 0.000 1.107 240 N CA 0.988 54.062 53.050 0.041 0.000 0.707 240 N CB -1.594 36.899 38.487 0.009 0.000 1.054 240 N HN 0.607 nan 8.380 nan 0.000 0.555 241 T N -2.432 112.141 114.554 0.032 0.000 2.940 241 T HA 0.809 5.164 4.350 0.008 0.000 0.288 241 T C -0.038 174.647 174.700 -0.025 0.000 1.045 241 T CA -0.881 61.233 62.100 0.022 0.000 1.018 241 T CB 2.195 71.071 68.868 0.013 0.000 1.151 241 T HN 0.142 nan 8.240 nan 0.000 0.529 242 I N 1.765 122.295 120.570 -0.066 0.000 2.465 242 I HA 0.474 4.649 4.170 0.008 0.000 0.291 242 I C 0.277 176.295 176.117 -0.165 0.000 1.014 242 I CA -0.887 60.248 61.300 -0.275 0.000 1.093 242 I CB 2.435 40.204 38.000 -0.385 0.000 1.267 242 I HN 0.985 nan 8.210 nan 0.000 0.431 243 T N 2.713 117.163 114.554 -0.173 0.000 2.932 243 T HA 0.753 5.108 4.350 0.008 0.000 0.289 243 T C -0.831 173.809 174.700 -0.099 0.000 1.039 243 T CA -0.843 61.196 62.100 -0.101 0.000 1.024 243 T CB 2.350 71.179 68.868 -0.064 0.000 1.090 243 T HN 0.354 nan 8.240 nan 0.000 0.496 244 V N 1.100 120.973 119.914 -0.068 0.000 2.760 244 V HA 0.705 4.830 4.120 0.008 0.000 0.309 244 V C -1.554 174.514 176.094 -0.044 0.000 1.077 244 V CA -0.501 61.771 62.300 -0.047 0.000 0.910 244 V CB 1.849 33.647 31.823 -0.042 0.000 1.008 244 V HN 1.168 nan 8.190 nan 0.000 0.424 245 Q N 3.846 123.619 119.800 -0.044 0.000 2.315 245 Q HA 0.517 4.862 4.340 0.008 0.000 0.273 245 Q C -1.620 174.327 176.000 -0.089 0.000 1.053 245 Q CA -0.821 54.934 55.803 -0.080 0.000 0.817 245 Q CB 2.356 31.021 28.738 -0.121 0.000 1.326 245 Q HN 0.768 nan 8.270 nan 0.000 0.423 246 Q N 1.833 121.587 119.800 -0.077 0.000 2.214 246 Q HA 0.328 4.673 4.340 0.008 0.000 0.251 246 Q C -1.028 174.917 176.000 -0.092 0.000 0.936 246 Q CA -0.265 55.528 55.803 -0.018 0.000 0.894 246 Q CB 0.989 29.738 28.738 0.019 0.000 1.252 246 Q HN 0.540 nan 8.270 nan 0.000 0.448 247 Y N 0.858 121.160 120.300 0.003 0.000 2.307 247 Y HA 0.032 4.587 4.550 0.007 0.000 0.324 247 Y C 0.715 176.616 175.900 0.002 0.000 1.238 247 Y CA -0.469 57.633 58.100 0.003 0.000 1.280 247 Y CB 0.638 39.101 38.460 0.005 0.000 1.248 247 Y HN 0.625 nan 8.280 nan 0.000 0.508 248 D N -1.024 119.463 120.400 0.146 0.000 2.370 248 D HA -0.082 4.563 4.640 0.008 0.000 0.235 248 D C 1.088 177.442 176.300 0.090 0.000 1.228 248 D CA 0.497 54.552 54.000 0.091 0.000 0.884 248 D CB 0.435 41.275 40.800 0.067 0.000 1.201 248 D HN 0.490 nan 8.370 nan 0.000 0.456 249 S N 0.131 115.863 115.700 0.054 0.000 2.465 249 S HA -0.216 4.259 4.470 0.008 0.000 0.241 249 S C 1.182 175.801 174.600 0.032 0.000 1.000 249 S CA 0.603 58.827 58.200 0.040 0.000 0.964 249 S CB -0.454 62.762 63.200 0.026 0.000 0.763 249 S HN 0.512 nan 8.310 nan 0.000 0.512 250 N N 1.363 120.085 118.700 0.036 0.000 2.412 250 N HA 0.163 4.908 4.740 0.008 0.000 0.184 250 N C 1.324 176.842 175.510 0.013 0.000 1.101 250 N CA 0.801 53.865 53.050 0.023 0.000 0.881 250 N CB -0.028 38.473 38.487 0.024 0.000 0.969 250 N HN 0.672 nan 8.380 nan 0.000 0.459 251 G N 0.125 108.942 108.800 0.029 0.000 2.153 251 G HA2 -0.304 3.661 3.960 0.008 0.000 0.252 251 G HA3 -0.304 3.661 3.960 0.008 0.000 0.252 251 G C 0.964 175.859 174.900 -0.008 0.000 0.994 251 G CA 1.163 46.242 45.100 -0.034 0.000 0.698 251 G HN 0.357 nan 8.290 nan 0.000 0.521 252 T N -1.023 113.587 114.554 0.092 0.000 2.866 252 T HA 0.398 4.753 4.350 0.008 0.000 0.250 252 T C 1.160 175.977 174.700 0.196 0.000 1.033 252 T CA 1.494 63.652 62.100 0.097 0.000 1.145 252 T CB 0.234 69.142 68.868 0.066 0.000 0.866 252 T HN 0.909 nan 8.240 nan 0.000 0.434 253 S N -0.435 115.412 115.700 0.244 0.000 2.564 253 S HA 0.614 5.089 4.470 0.008 0.000 0.274 253 S C -1.202 173.426 174.600 0.047 0.000 1.124 253 S CA -0.898 57.402 58.200 0.167 0.000 0.869 253 S CB 0.768 64.007 63.200 0.064 0.000 1.105 253 S HN 0.265 nan 8.310 nan 0.000 0.472 254 L N 3.560 124.657 121.223 -0.211 0.000 2.426 254 L HA 0.369 4.714 4.340 0.008 0.000 0.271 254 L C 0.660 177.433 176.870 -0.160 0.000 1.169 254 L CA 0.032 54.646 54.840 -0.376 0.000 0.836 254 L CB 0.416 42.240 42.059 -0.391 0.000 1.112 254 L HN 0.759 nan 8.230 nan 0.000 0.465 255 E N 1.654 121.774 120.200 -0.133 0.000 2.339 255 E HA 0.734 5.089 4.350 0.008 0.000 0.262 255 E C 0.340 176.898 176.600 -0.071 0.000 0.934 255 E CA -0.465 55.892 56.400 -0.073 0.000 0.802 255 E CB 1.640 31.318 29.700 -0.036 0.000 1.275 255 E HN 0.650 nan 8.360 nan 0.000 0.427 256 G N 0.897 109.669 108.800 -0.047 0.000 2.566 256 G HA2 -0.242 3.723 3.960 0.008 0.000 0.280 256 G HA3 -0.242 3.723 3.960 0.008 0.000 0.280 256 G C -0.402 174.470 174.900 -0.048 0.000 1.225 256 G CA 0.082 45.158 45.100 -0.041 0.000 0.966 256 G HN 0.723 nan 8.290 nan 0.000 0.560 257 S N -0.398 115.275 115.700 -0.045 0.000 2.549 257 S HA 0.766 5.241 4.470 0.008 0.000 0.280 257 S C 0.447 175.017 174.600 -0.049 0.000 1.109 257 S CA 0.291 58.464 58.200 -0.045 0.000 0.905 257 S CB 1.748 64.928 63.200 -0.033 0.000 1.081 257 S HN 1.976 nan 8.310 nan 0.000 0.477 258 A N 1.784 124.572 122.820 -0.052 0.000 2.531 258 A HA 0.480 4.805 4.320 0.008 0.000 0.236 258 A C -0.307 177.253 177.584 -0.039 0.000 1.062 258 A CA 0.010 52.017 52.037 -0.050 0.000 0.760 258 A CB -0.086 18.885 19.000 -0.049 0.000 0.995 258 A HN 0.627 nan 8.150 nan 0.000 0.501 259 V N 2.963 122.853 119.914 -0.039 0.000 2.495 259 V HA 0.261 4.386 4.120 0.008 0.000 0.298 259 V C 0.332 176.405 176.094 -0.036 0.000 1.031 259 V CA -0.664 61.616 62.300 -0.033 0.000 0.871 259 V CB 1.573 33.378 31.823 -0.031 0.000 0.988 259 V HN 1.041 nan 8.190 nan 0.000 0.432 260 E N 4.363 124.548 120.200 -0.025 0.000 2.344 260 E HA 0.171 4.526 4.350 0.008 0.000 0.270 260 E C -0.516 176.073 176.600 -0.018 0.000 1.021 260 E CA -0.558 55.831 56.400 -0.019 0.000 0.887 260 E CB 0.668 30.367 29.700 -0.001 0.000 0.997 260 E HN 0.457 nan 8.360 nan 0.000 0.429 261 I N 4.906 125.458 120.570 -0.029 0.000 2.533 261 I HA -0.050 4.125 4.170 0.008 0.000 0.284 261 I C 1.498 177.631 176.117 0.026 0.000 1.109 261 I CA 0.555 61.820 61.300 -0.058 0.000 1.412 261 I CB 0.790 38.709 38.000 -0.135 0.000 1.396 261 I HN 0.714 nan 8.210 nan 0.000 0.543 262 T N 2.777 117.329 114.554 -0.002 0.000 2.985 262 T HA 0.201 4.556 4.350 0.008 0.000 0.254 262 T C 0.368 175.127 174.700 0.099 0.000 1.021 262 T CA -0.214 61.946 62.100 0.099 0.000 0.957 262 T CB 0.328 69.227 68.868 0.051 0.000 1.047 262 T HN 0.681 nan 8.240 nan 0.000 0.511 263 K N -0.025 120.294 120.400 -0.135 0.000 2.551 263 K HA 0.554 4.879 4.320 0.008 0.000 0.269 263 K C 0.114 176.462 176.600 -0.420 0.000 0.949 263 K CA -1.006 55.172 56.287 -0.181 0.000 0.849 263 K CB 1.638 34.107 32.500 -0.052 0.000 1.411 263 K HN -0.102 nan 8.250 nan 0.000 0.432 264 L N 1.347 122.380 121.223 -0.317 0.000 2.079 264 L HA -0.156 4.189 4.340 0.008 0.000 0.210 264 L C 1.358 178.127 176.870 -0.167 0.000 1.081 264 L CA 2.108 56.789 54.840 -0.264 0.000 0.752 264 L CB -0.602 41.412 42.059 -0.075 0.000 0.896 264 L HN 0.812 nan 8.230 nan 0.000 0.433 265 D N -0.282 120.052 120.400 -0.111 0.000 2.221 265 D HA -0.188 4.457 4.640 0.008 0.000 0.204 265 D C 2.077 178.325 176.300 -0.086 0.000 0.982 265 D CA 1.202 55.157 54.000 -0.075 0.000 0.857 265 D CB 0.057 40.828 40.800 -0.048 0.000 0.934 265 D HN 0.576 nan 8.370 nan 0.000 0.475 266 E N -0.198 119.927 120.200 -0.126 0.000 2.152 266 E HA -0.039 4.316 4.350 0.008 0.000 0.192 266 E C 2.261 178.792 176.600 -0.115 0.000 0.983 266 E CA 0.227 56.559 56.400 -0.113 0.000 0.818 266 E CB 0.132 29.758 29.700 -0.123 0.000 0.758 266 E HN 0.323 nan 8.360 nan 0.000 0.467 267 I N 1.338 121.811 120.570 -0.162 0.000 2.226 267 I HA -0.301 3.874 4.170 0.008 0.000 0.245 267 I C 2.228 178.314 176.117 -0.052 0.000 1.100 267 I CA 1.282 62.516 61.300 -0.111 0.000 1.374 267 I CB -0.264 37.660 38.000 -0.127 0.000 1.057 267 I HN 0.023 nan 8.210 nan 0.000 0.413 268 K N 0.922 121.289 120.400 -0.054 0.000 2.057 268 K HA -0.153 4.172 4.320 0.008 0.000 0.207 268 K C 1.807 178.396 176.600 -0.019 0.000 1.049 268 K CA 1.716 57.987 56.287 -0.027 0.000 0.931 268 K CB -0.363 32.120 32.500 -0.027 0.000 0.714 268 K HN 0.435 nan 8.250 nan 0.000 0.440 269 N N 0.760 119.442 118.700 -0.029 0.000 2.094 269 N HA -0.193 4.552 4.740 0.008 0.000 0.191 269 N C 1.805 177.310 175.510 -0.009 0.000 1.023 269 N CA 0.913 53.952 53.050 -0.019 0.000 0.857 269 N CB -0.165 38.307 38.487 -0.026 0.000 1.013 269 N HN 0.191 nan 8.380 nan 0.000 0.426 270 A N 0.809 123.623 122.820 -0.011 0.000 2.121 270 A HA -0.002 4.323 4.320 0.008 0.000 0.218 270 A C 1.854 179.452 177.584 0.024 0.000 1.154 270 A CA 0.806 52.847 52.037 0.007 0.000 0.679 270 A CB -0.263 18.740 19.000 0.005 0.000 0.795 270 A HN 0.212 nan 8.150 nan 0.000 0.458 271 L N -1.068 120.166 121.223 0.019 0.000 2.592 271 L HA 0.104 4.449 4.340 0.008 0.000 0.227 271 L C 0.879 177.760 176.870 0.018 0.000 1.127 271 L CA -0.052 54.803 54.840 0.025 0.000 0.884 271 L CB -0.140 41.932 42.059 0.023 0.000 1.065 271 L HN 0.229 nan 8.230 nan 0.000 0.457 272 K N 0.000 120.407 120.400 0.012 0.000 2.780 272 K HA 0.000 4.325 4.320 0.008 0.000 0.191 272 K CA 0.000 56.293 56.287 0.010 0.000 0.838 272 K CB 0.000 32.503 32.500 0.005 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543