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 2ol6_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSN GSSTEEKFNE DATA SEQUENCE KGEVSEKIIT RADGTRLEYT GIKSDGSGKA KEVLKGYVLE GTLTAEKTTL DATA SEQUENCE VVKEGTVTLS KNISKSGEVS VELNDTDSSA ATKKTAAWNS GTSTLTITVN DATA SEQUENCE SKKTKDLVFT SSNTITVQQY DSNGTSLEGS AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.528 175.510 0.030 0.000 1.280 28 N CA 0.000 53.062 53.050 0.020 0.000 0.885 28 N CB 0.000 38.497 38.487 0.016 0.000 1.341 29 S N -0.350 115.368 115.700 0.030 0.000 2.638 29 S HA 0.661 5.131 4.470 0.000 0.000 0.274 29 S C -1.064 173.554 174.600 0.031 0.000 1.157 29 S CA -0.784 57.439 58.200 0.038 0.000 0.826 29 S CB 1.853 65.073 63.200 0.033 0.000 1.139 29 S HN 0.083 nan 8.310 nan 0.000 0.474 30 V N 2.293 122.225 119.914 0.030 0.000 2.459 30 V HA 0.667 4.788 4.120 0.000 0.000 0.295 30 V C 0.103 176.204 176.094 0.010 0.000 1.029 30 V CA -0.667 61.643 62.300 0.016 0.000 0.874 30 V CB 1.609 33.436 31.823 0.008 0.000 0.985 30 V HN 1.029 nan 8.190 nan 0.000 0.438 31 S N 3.915 119.619 115.700 0.007 0.000 2.508 31 S HA 0.781 5.251 4.470 0.000 0.000 0.284 31 S C -0.713 173.887 174.600 -0.001 0.000 1.192 31 S CA -0.656 57.547 58.200 0.005 0.000 1.070 31 S CB 1.636 64.840 63.200 0.006 0.000 1.004 31 S HN 0.462 nan 8.310 nan 0.000 0.493 32 V N 2.550 122.462 119.914 -0.002 0.000 2.483 32 V HA 0.368 4.488 4.120 0.000 0.000 0.297 32 V C -0.755 175.337 176.094 -0.002 0.000 1.027 32 V CA -0.849 61.447 62.300 -0.006 0.000 0.855 32 V CB 1.529 33.344 31.823 -0.013 0.000 0.995 32 V HN 0.863 nan 8.190 nan 0.000 0.424 33 D N 3.920 124.319 120.400 -0.002 0.000 2.341 33 D HA 0.657 5.298 4.640 0.000 0.000 0.245 33 D C -0.363 175.937 176.300 -0.000 0.000 1.106 33 D CA 0.291 54.292 54.000 0.000 0.000 0.905 33 D CB 1.229 42.029 40.800 0.000 0.000 1.202 33 D HN 0.361 nan 8.370 nan 0.000 0.426 34 L N 2.145 123.369 121.223 0.002 0.000 2.393 34 L HA 0.462 4.803 4.340 0.000 0.000 0.260 34 L C -2.344 174.529 176.870 0.005 0.000 1.002 34 L CA -2.192 52.650 54.840 0.003 0.000 0.818 34 L CB 2.023 44.085 42.059 0.005 0.000 1.369 34 L HN 0.148 nan 8.230 nan 0.000 0.412 35 P HA 0.134 nan 4.420 nan 0.000 0.265 35 P C 0.584 177.889 177.300 0.008 0.000 1.187 35 P CA 0.584 63.688 63.100 0.007 0.000 0.766 35 P CB 0.558 32.263 31.700 0.008 0.000 0.820 36 G N 2.100 110.904 108.800 0.008 0.000 2.130 36 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 36 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 36 G C 0.206 175.110 174.900 0.008 0.000 0.999 36 G CA 0.458 45.563 45.100 0.008 0.000 0.686 36 G HN 1.234 nan 8.290 nan 0.000 0.515 37 S N -2.889 112.815 115.700 0.006 0.000 3.697 37 S HA -0.173 4.297 4.470 0.000 0.000 0.388 37 S C 0.174 174.778 174.600 0.007 0.000 0.941 37 S CA 2.125 60.328 58.200 0.005 0.000 1.247 37 S CB -1.984 61.218 63.200 0.004 0.000 0.904 37 S HN 1.582 nan 8.310 nan 0.000 0.518 38 M N 0.353 119.958 119.600 0.008 0.000 2.631 38 M HA 0.620 5.100 4.480 0.000 0.000 0.288 38 M C -0.497 175.808 176.300 0.008 0.000 1.260 38 M CA -0.712 54.593 55.300 0.009 0.000 0.842 38 M CB 2.443 35.050 32.600 0.012 0.000 1.743 38 M HN 0.370 nan 8.290 nan 0.000 0.461 39 K N 1.277 121.682 120.400 0.009 0.000 2.468 39 K HA 0.706 5.026 4.320 0.000 0.000 0.252 39 K C -2.229 174.377 176.600 0.010 0.000 0.932 39 K CA -0.584 55.708 56.287 0.008 0.000 0.794 39 K CB 2.766 35.271 32.500 0.008 0.000 1.241 39 K HN 0.575 nan 8.250 nan 0.000 0.428 40 V N 5.813 125.732 119.914 0.009 0.000 2.628 40 V HA 0.509 4.629 4.120 0.000 0.000 0.306 40 V C -1.030 175.071 176.094 0.011 0.000 1.045 40 V CA -0.911 61.396 62.300 0.011 0.000 0.905 40 V CB 1.591 33.420 31.823 0.010 0.000 0.997 40 V HN 0.735 nan 8.190 nan 0.000 0.436 41 L N 6.491 127.725 121.223 0.017 0.000 2.272 41 L HA 0.568 4.908 4.340 0.000 0.000 0.289 41 L C -0.321 176.567 176.870 0.031 0.000 1.032 41 L CA -0.575 54.278 54.840 0.021 0.000 0.810 41 L CB 1.662 43.734 42.059 0.023 0.000 1.205 41 L HN 0.493 nan 8.230 nan 0.000 0.422 42 V N 3.692 123.625 119.914 0.031 0.000 2.435 42 V HA 0.364 4.485 4.120 0.000 0.000 0.290 42 V C 0.431 176.586 176.094 0.101 0.000 1.030 42 V CA -0.515 61.818 62.300 0.056 0.000 0.881 42 V CB 2.127 33.949 31.823 -0.003 0.000 0.983 42 V HN 0.927 nan 8.190 nan 0.000 0.445 43 S N 5.600 121.399 115.700 0.165 0.000 2.558 43 S HA 0.095 4.566 4.470 0.000 0.000 0.291 43 S C 0.930 175.664 174.600 0.223 0.000 1.306 43 S CA -0.018 58.278 58.200 0.160 0.000 1.056 43 S CB 0.483 63.750 63.200 0.112 0.000 0.836 43 S HN 0.836 nan 8.310 nan 0.000 0.504 44 K N 1.397 121.877 120.400 0.133 0.000 2.097 44 K HA -0.053 4.268 4.320 0.000 0.000 0.206 44 K C 0.617 177.335 176.600 0.197 0.000 1.049 44 K CA 1.385 57.751 56.287 0.131 0.000 0.933 44 K CB -0.213 32.329 32.500 0.069 0.000 0.717 44 K HN 0.818 nan 8.250 nan 0.000 0.442 45 S N -0.205 115.564 115.700 0.114 0.000 2.667 45 S HA 0.364 4.834 4.470 0.000 0.000 0.292 45 S C -0.438 173.955 174.600 -0.345 0.000 1.126 45 S CA -1.180 57.019 58.200 -0.002 0.000 0.881 45 S CB 1.882 65.068 63.200 -0.024 0.000 1.132 45 S HN 0.189 nan 8.310 nan 0.000 0.492 46 S N 0.820 116.163 115.700 -0.595 0.000 2.652 46 S HA 0.506 4.976 4.470 0.000 0.000 0.270 46 S C 0.091 174.493 174.600 -0.331 0.000 1.243 46 S CA -0.733 57.007 58.200 -0.767 0.000 0.999 46 S CB 0.037 62.770 63.200 -0.777 0.000 0.973 46 S HN 0.870 nan 8.310 nan 0.000 0.544 47 N N 0.773 119.316 118.700 -0.261 0.000 2.322 47 N HA 0.357 5.098 4.740 0.000 0.000 0.270 47 N C 1.183 176.630 175.510 -0.105 0.000 1.286 47 N CA -0.102 52.865 53.050 -0.139 0.000 0.948 47 N CB -0.448 37.979 38.487 -0.100 0.000 1.164 47 N HN 0.734 nan 8.380 nan 0.000 0.551 48 A N -1.014 121.766 122.820 -0.068 0.000 2.019 48 A HA -0.126 4.194 4.320 0.000 0.000 0.219 48 A C 1.008 178.567 177.584 -0.042 0.000 1.164 48 A CA 1.446 53.453 52.037 -0.048 0.000 0.644 48 A CB -0.614 18.365 19.000 -0.035 0.000 0.805 48 A HN 0.713 nan 8.150 nan 0.000 0.449 49 D N -1.165 119.210 120.400 -0.043 0.000 2.340 49 D HA 0.249 4.889 4.640 0.000 0.000 0.220 49 D C 1.335 177.616 176.300 -0.032 0.000 1.039 49 D CA 0.987 54.969 54.000 -0.030 0.000 0.866 49 D CB 0.017 40.804 40.800 -0.023 0.000 0.913 49 D HN 0.584 nan 8.370 nan 0.000 0.523 50 G N 1.146 109.910 108.800 -0.059 0.000 2.159 50 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 50 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 50 G C 0.336 175.190 174.900 -0.076 0.000 0.977 50 G CA 0.026 45.090 45.100 -0.061 0.000 0.652 50 G HN 0.307 nan 8.290 nan 0.000 0.531 51 K N -0.703 119.638 120.400 -0.097 0.000 2.095 51 K HA 0.620 4.941 4.320 0.000 0.000 0.252 51 K C -0.742 175.753 176.600 -0.174 0.000 0.977 51 K CA -0.758 55.506 56.287 -0.039 0.000 0.900 51 K CB 1.152 33.652 32.500 0.001 0.000 1.060 51 K HN 0.119 nan 8.250 nan 0.000 0.449 52 Y N 0.759 121.060 120.300 0.001 0.000 2.360 52 Y HA 0.131 4.681 4.550 0.000 0.000 0.337 52 Y C 0.135 176.036 175.900 0.002 0.000 1.039 52 Y CA -0.520 57.581 58.100 0.002 0.000 1.109 52 Y CB 1.259 39.720 38.460 0.002 0.000 1.201 52 Y HN 0.473 nan 8.280 nan 0.000 0.458 53 D N 3.799 124.271 120.400 0.119 0.000 2.255 53 D HA 0.395 5.036 4.640 0.000 0.000 0.249 53 D C -0.692 175.665 176.300 0.095 0.000 1.078 53 D CA -0.019 54.027 54.000 0.077 0.000 0.896 53 D CB 1.443 42.265 40.800 0.037 0.000 1.194 53 D HN 0.388 nan 8.370 nan 0.000 0.429 54 L N 2.310 123.572 121.223 0.065 0.000 2.386 54 L HA 0.494 4.835 4.340 0.000 0.000 0.271 54 L C -0.588 176.304 176.870 0.036 0.000 0.993 54 L CA -0.840 54.031 54.840 0.051 0.000 0.819 54 L CB 1.973 44.058 42.059 0.044 0.000 1.294 54 L HN 0.107 nan 8.230 nan 0.000 0.414 55 I N 2.185 122.774 120.570 0.031 0.000 2.582 55 I HA 0.783 4.953 4.170 0.000 0.000 0.292 55 I C -0.225 175.904 176.117 0.021 0.000 1.066 55 I CA -0.464 60.850 61.300 0.024 0.000 1.053 55 I CB 1.982 39.995 38.000 0.022 0.000 1.241 55 I HN 0.706 nan 8.210 nan 0.000 0.421 56 A N 3.746 126.578 122.820 0.020 0.000 2.539 56 A HA 0.848 5.168 4.320 0.000 0.000 0.296 56 A C -0.797 176.798 177.584 0.018 0.000 1.073 56 A CA -0.481 51.567 52.037 0.018 0.000 0.700 56 A CB 1.692 20.704 19.000 0.019 0.000 1.296 56 A HN 0.590 nan 8.150 nan 0.000 0.405 57 T N 1.239 115.802 114.554 0.016 0.000 2.779 57 T HA 0.575 4.925 4.350 0.000 0.000 0.280 57 T C -0.815 173.894 174.700 0.016 0.000 0.987 57 T CA -0.315 61.795 62.100 0.016 0.000 0.966 57 T CB 1.119 69.994 68.868 0.013 0.000 0.933 57 T HN 0.591 nan 8.240 nan 0.000 0.442 58 V N 3.835 123.760 119.914 0.018 0.000 2.483 58 V HA 0.368 4.488 4.120 0.000 0.000 0.297 58 V C 0.505 176.609 176.094 0.017 0.000 1.027 58 V CA -0.566 61.745 62.300 0.018 0.000 0.855 58 V CB 1.341 33.178 31.823 0.023 0.000 0.995 58 V HN 1.068 nan 8.190 nan 0.000 0.424 59 D N 4.706 125.115 120.400 0.014 0.000 3.608 59 D HA -0.299 4.341 4.640 0.000 0.000 0.152 59 D C 1.291 177.599 176.300 0.013 0.000 0.971 59 D CA 2.181 56.188 54.000 0.013 0.000 1.072 59 D CB -0.614 40.195 40.800 0.014 0.000 0.507 59 D HN 0.833 nan 8.370 nan 0.000 0.520 60 A N -0.400 122.428 122.820 0.014 0.000 2.379 60 A HA 0.418 4.739 4.320 0.000 0.000 0.236 60 A C 0.554 178.146 177.584 0.014 0.000 1.272 60 A CA 0.211 52.256 52.037 0.013 0.000 0.886 60 A CB -0.031 18.976 19.000 0.012 0.000 0.962 60 A HN 0.364 nan 8.150 nan 0.000 0.504 61 L N 0.333 121.566 121.223 0.017 0.000 2.322 61 L HA 0.472 4.812 4.340 0.000 0.000 0.281 61 L C -0.796 176.085 176.870 0.018 0.000 1.014 61 L CA -0.406 54.445 54.840 0.018 0.000 0.815 61 L CB 1.319 43.392 42.059 0.023 0.000 1.247 61 L HN 0.102 nan 8.230 nan 0.000 0.421 62 E N 6.034 126.244 120.200 0.017 0.000 2.194 62 E HA 0.337 4.687 4.350 0.000 0.000 0.284 62 E C -0.919 175.692 176.600 0.018 0.000 1.035 62 E CA -0.204 56.206 56.400 0.016 0.000 0.836 62 E CB 1.339 31.048 29.700 0.014 0.000 1.070 62 E HN 0.567 nan 8.360 nan 0.000 0.401 63 L N 1.605 122.840 121.223 0.020 0.000 2.344 63 L HA 0.488 4.828 4.340 0.000 0.000 0.272 63 L C 0.486 177.368 176.870 0.020 0.000 1.035 63 L CA -0.744 54.110 54.840 0.022 0.000 0.807 63 L CB 1.446 43.521 42.059 0.027 0.000 1.237 63 L HN 0.498 nan 8.230 nan 0.000 0.442 64 S N -0.048 115.663 115.700 0.018 0.000 2.564 64 S HA 0.970 5.440 4.470 0.000 0.000 0.274 64 S C -0.620 173.991 174.600 0.018 0.000 1.124 64 S CA -0.341 57.870 58.200 0.018 0.000 0.869 64 S CB 2.400 65.609 63.200 0.014 0.000 1.105 64 S HN 0.995 nan 8.310 nan 0.000 0.472 65 G N 0.273 109.086 108.800 0.022 0.000 2.548 65 G HA2 0.663 4.624 3.960 0.000 0.000 0.301 65 G HA3 0.663 4.624 3.960 0.000 0.000 0.301 65 G C -1.539 173.379 174.900 0.031 0.000 1.349 65 G CA -0.609 44.505 45.100 0.022 0.000 0.792 65 G HN 0.912 nan 8.290 nan 0.000 0.481 66 T N -0.373 114.201 114.554 0.033 0.000 2.900 66 T HA 0.766 5.116 4.350 0.000 0.000 0.295 66 T C -0.579 174.155 174.700 0.057 0.000 1.044 66 T CA -0.582 61.545 62.100 0.045 0.000 0.995 66 T CB 1.731 70.615 68.868 0.027 0.000 1.072 66 T HN 0.846 nan 8.240 nan 0.000 0.473 67 S N -0.197 115.559 115.700 0.092 0.000 2.564 67 S HA 0.381 4.851 4.470 0.000 0.000 0.274 67 S C -0.252 174.424 174.600 0.126 0.000 1.124 67 S CA -0.706 57.547 58.200 0.089 0.000 0.869 67 S CB 1.417 64.660 63.200 0.072 0.000 1.105 67 S HN 0.621 nan 8.310 nan 0.000 0.472 68 D N 1.719 122.172 120.400 0.088 0.000 2.363 68 D HA 0.142 4.783 4.640 0.000 0.000 0.220 68 D C 0.070 176.434 176.300 0.107 0.000 0.994 68 D CA 0.917 54.975 54.000 0.098 0.000 0.890 68 D CB 0.264 41.096 40.800 0.053 0.000 0.906 68 D HN 0.367 nan 8.370 nan 0.000 0.530 69 K N 0.755 121.188 120.400 0.054 0.000 2.281 69 K HA 0.211 4.531 4.320 0.000 0.000 0.242 69 K C 0.648 177.087 176.600 -0.269 0.000 0.971 69 K CA -0.644 55.609 56.287 -0.056 0.000 0.834 69 K CB 1.350 33.818 32.500 -0.055 0.000 1.181 69 K HN -0.172 nan 8.250 nan 0.000 0.435 70 N N 0.767 119.175 118.700 -0.487 0.000 2.230 70 N HA -0.086 4.654 4.740 0.000 0.000 0.202 70 N C 0.163 175.397 175.510 -0.459 0.000 1.119 70 N CA 0.102 52.574 53.050 -0.962 0.000 0.851 70 N CB 0.000 37.868 38.487 -1.032 0.000 0.990 70 N HN 0.548 nan 8.380 nan 0.000 0.497 71 N N -0.173 118.377 118.700 -0.250 0.000 2.280 71 N HA 0.149 4.889 4.740 0.000 0.000 0.192 71 N C 1.119 176.574 175.510 -0.093 0.000 1.109 71 N CA 0.774 53.740 53.050 -0.140 0.000 0.855 71 N CB -0.005 38.425 38.487 -0.094 0.000 0.974 71 N HN 0.277 nan 8.380 nan 0.000 0.482 72 G N -0.183 108.563 108.800 -0.089 0.000 2.218 72 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 72 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 72 G C 0.041 174.927 174.900 -0.024 0.000 0.994 72 G CA 0.192 45.267 45.100 -0.042 0.000 0.637 72 G HN 0.784 nan 8.290 nan 0.000 0.505 73 S N 0.111 115.793 115.700 -0.031 0.000 2.603 73 S HA 0.836 5.306 4.470 0.000 0.000 0.268 73 S C 0.778 175.377 174.600 -0.001 0.000 1.317 73 S CA 0.925 59.117 58.200 -0.013 0.000 1.012 73 S CB 2.121 65.311 63.200 -0.016 0.000 0.926 73 S HN 2.399 nan 8.310 nan 0.000 0.539 74 G N -0.251 108.554 108.800 0.008 0.000 2.293 74 G HA2 0.274 4.234 3.960 0.000 0.000 0.282 74 G HA3 0.274 4.234 3.960 0.000 0.000 0.282 74 G C -1.533 173.378 174.900 0.020 0.000 1.299 74 G CA -0.361 44.749 45.100 0.017 0.000 1.018 74 G HN 1.407 nan 8.290 nan 0.000 0.478 75 V N 0.270 120.197 119.914 0.022 0.000 2.604 75 V HA 0.782 4.902 4.120 0.000 0.000 0.305 75 V C -0.403 175.705 176.094 0.023 0.000 1.043 75 V CA -0.600 61.714 62.300 0.023 0.000 0.888 75 V CB 1.362 33.196 31.823 0.018 0.000 0.995 75 V HN 0.742 nan 8.190 nan 0.000 0.429 76 L N 4.118 125.357 121.223 0.026 0.000 2.354 76 L HA 0.690 5.031 4.340 0.000 0.000 0.269 76 L C -0.114 176.773 176.870 0.027 0.000 1.005 76 L CA -0.196 54.659 54.840 0.025 0.000 0.819 76 L CB 2.004 44.080 42.059 0.027 0.000 1.311 76 L HN 0.610 nan 8.230 nan 0.000 0.423 77 E N 0.414 120.627 120.200 0.020 0.000 2.343 77 E HA 0.833 5.183 4.350 0.000 0.000 0.270 77 E C -0.813 175.799 176.600 0.020 0.000 0.895 77 E CA -0.973 55.438 56.400 0.019 0.000 0.767 77 E CB 2.807 32.506 29.700 -0.002 0.000 1.248 77 E HN 0.732 nan 8.360 nan 0.000 0.440 78 G N -0.089 108.727 108.800 0.026 0.000 2.692 78 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 78 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 78 G C -1.557 173.359 174.900 0.027 0.000 1.423 78 G CA -0.445 44.669 45.100 0.024 0.000 0.843 78 G HN 0.252 nan 8.290 nan 0.000 0.486 79 V N 1.135 121.062 119.914 0.021 0.000 2.483 79 V HA 0.400 4.520 4.120 0.000 0.000 0.297 79 V C 0.177 176.284 176.094 0.023 0.000 1.027 79 V CA -1.033 61.280 62.300 0.022 0.000 0.855 79 V CB 1.491 33.321 31.823 0.011 0.000 0.995 79 V HN 0.736 nan 8.190 nan 0.000 0.424 80 K N 2.250 122.667 120.400 0.029 0.000 2.187 80 K HA 0.403 4.723 4.320 0.000 0.000 0.247 80 K C 1.466 178.078 176.600 0.019 0.000 1.019 80 K CA 0.281 56.583 56.287 0.025 0.000 0.893 80 K CB 0.707 33.224 32.500 0.029 0.000 1.025 80 K HN 0.775 nan 8.250 nan 0.000 0.500 81 A N 1.624 124.454 122.820 0.017 0.000 2.024 81 A HA -0.177 4.144 4.320 0.000 0.000 0.220 81 A C 1.341 178.933 177.584 0.013 0.000 1.164 81 A CA 2.092 54.138 52.037 0.013 0.000 0.643 81 A CB -0.490 18.517 19.000 0.012 0.000 0.806 81 A HN 0.859 nan 8.150 nan 0.000 0.451 82 D N -2.229 118.181 120.400 0.016 0.000 2.340 82 D HA 0.358 4.999 4.640 0.000 0.000 0.220 82 D C 0.829 177.140 176.300 0.019 0.000 1.039 82 D CA 0.879 54.889 54.000 0.017 0.000 0.866 82 D CB -0.144 40.667 40.800 0.018 0.000 0.913 82 D HN 1.033 nan 8.370 nan 0.000 0.523 83 A N -0.894 121.938 122.820 0.019 0.000 3.410 83 A HA -0.193 4.127 4.320 0.000 0.000 0.253 83 A C 0.956 178.558 177.584 0.030 0.000 1.178 83 A CA 0.642 52.691 52.037 0.020 0.000 1.334 83 A CB -2.422 16.587 19.000 0.014 0.000 1.097 83 A HN 0.286 nan 8.150 nan 0.000 0.921 84 S N 1.358 117.082 115.700 0.039 0.000 2.558 84 S HA 0.351 4.821 4.470 0.000 0.000 0.287 84 S C 0.332 174.974 174.600 0.071 0.000 1.321 84 S CA 0.211 58.447 58.200 0.060 0.000 1.048 84 S CB 0.410 63.644 63.200 0.057 0.000 0.844 84 S HN 0.428 nan 8.310 nan 0.000 0.512 85 K N 2.176 122.645 120.400 0.114 0.000 2.206 85 K HA 0.564 4.884 4.320 0.000 0.000 0.264 85 K C -0.922 175.809 176.600 0.218 0.000 0.967 85 K CA -0.546 55.812 56.287 0.118 0.000 0.844 85 K CB 1.687 34.218 32.500 0.052 0.000 1.099 85 K HN 0.338 nan 8.250 nan 0.000 0.441 86 V N 2.395 122.403 119.914 0.155 0.000 2.656 86 V HA 0.458 4.578 4.120 0.000 0.000 0.307 86 V C -0.304 175.882 176.094 0.153 0.000 1.051 86 V CA -0.937 61.464 62.300 0.169 0.000 0.893 86 V CB 2.220 34.100 31.823 0.094 0.000 0.999 86 V HN 0.613 nan 8.190 nan 0.000 0.426 87 K N 3.342 123.859 120.400 0.194 0.000 2.443 87 K HA 0.693 5.013 4.320 0.000 0.000 0.252 87 K C -2.105 174.560 176.600 0.108 0.000 0.933 87 K CA -0.767 55.607 56.287 0.145 0.000 0.792 87 K CB 2.290 34.906 32.500 0.193 0.000 1.185 87 K HN 0.528 nan 8.250 nan 0.000 0.425 88 L N 3.018 124.283 121.223 0.070 0.000 2.325 88 L HA 0.493 4.833 4.340 0.000 0.000 0.281 88 L C -1.288 175.609 176.870 0.044 0.000 1.004 88 L CA 0.170 55.042 54.840 0.053 0.000 0.823 88 L CB 1.900 43.983 42.059 0.040 0.000 1.236 88 L HN 0.570 nan 8.230 nan 0.000 0.415 89 T N 6.527 121.107 114.554 0.043 0.000 2.792 89 T HA 0.632 4.982 4.350 0.000 0.000 0.280 89 T C -0.237 174.478 174.700 0.026 0.000 0.990 89 T CA -0.073 62.047 62.100 0.034 0.000 0.960 89 T CB 0.811 69.702 68.868 0.038 0.000 0.939 89 T HN 0.424 nan 8.240 nan 0.000 0.439 90 I N 3.049 123.631 120.570 0.020 0.000 2.362 90 I HA 0.317 4.487 4.170 0.000 0.000 0.289 90 I C 0.894 177.017 176.117 0.010 0.000 0.994 90 I CA -0.759 60.549 61.300 0.013 0.000 1.158 90 I CB 1.690 39.695 38.000 0.009 0.000 1.315 90 I HN 0.669 nan 8.210 nan 0.000 0.451 91 S N 2.839 118.544 115.700 0.009 0.000 2.576 91 S HA 0.066 4.537 4.470 0.000 0.000 0.272 91 S C 0.716 175.317 174.600 0.001 0.000 1.352 91 S CA -0.438 57.766 58.200 0.007 0.000 1.021 91 S CB 0.924 64.129 63.200 0.008 0.000 0.887 91 S HN 0.589 nan 8.310 nan 0.000 0.542 92 D N 1.214 121.614 120.400 -0.000 0.000 2.158 92 D HA -0.109 4.531 4.640 0.000 0.000 0.197 92 D C 1.276 177.569 176.300 -0.011 0.000 0.995 92 D CA 1.802 55.799 54.000 -0.006 0.000 0.846 92 D CB -0.336 40.462 40.800 -0.003 0.000 0.941 92 D HN 0.891 nan 8.370 nan 0.000 0.456 93 D N -0.588 119.807 120.400 -0.007 0.000 2.339 93 D HA -0.029 4.611 4.640 0.000 0.000 0.217 93 D C 0.953 177.248 176.300 -0.008 0.000 1.050 93 D CA -0.162 53.833 54.000 -0.008 0.000 0.856 93 D CB 0.208 41.005 40.800 -0.005 0.000 0.922 93 D HN -0.068 nan 8.370 nan 0.000 0.518 94 L N -0.586 120.632 121.223 -0.007 0.000 4.937 94 L HA -0.147 4.194 4.340 0.000 0.000 0.422 94 L C 1.752 178.622 176.870 -0.001 0.000 1.059 94 L CA 0.880 55.716 54.840 -0.006 0.000 1.111 94 L CB -1.969 40.084 42.059 -0.010 0.000 2.033 94 L HN 0.363 nan 8.230 nan 0.000 0.708 95 G N -1.181 107.620 108.800 0.001 0.000 2.623 95 G HA2 0.054 4.014 3.960 0.000 0.000 0.214 95 G HA3 0.054 4.014 3.960 0.000 0.000 0.214 95 G C 0.613 175.517 174.900 0.007 0.000 1.138 95 G CA 0.892 45.994 45.100 0.004 0.000 0.794 95 G HN 0.432 nan 8.290 nan 0.000 0.535 96 Q N 0.277 120.082 119.800 0.008 0.000 2.331 96 Q HA 0.501 4.841 4.340 0.000 0.000 0.272 96 Q C -1.209 174.799 176.000 0.014 0.000 1.062 96 Q CA -0.674 55.136 55.803 0.012 0.000 0.806 96 Q CB 2.020 30.766 28.738 0.014 0.000 1.312 96 Q HN 0.144 nan 8.270 nan 0.000 0.431 97 T N -0.312 114.251 114.554 0.016 0.000 2.887 97 T HA 0.706 5.056 4.350 0.000 0.000 0.288 97 T C -0.560 174.154 174.700 0.024 0.000 1.021 97 T CA -0.619 61.493 62.100 0.019 0.000 1.000 97 T CB 1.861 70.740 68.868 0.017 0.000 1.034 97 T HN 0.409 nan 8.240 nan 0.000 0.467 98 T N 3.135 117.706 114.554 0.029 0.000 2.847 98 T HA 0.518 4.868 4.350 0.000 0.000 0.291 98 T C -1.148 173.575 174.700 0.038 0.000 0.998 98 T CA -0.586 61.534 62.100 0.034 0.000 0.967 98 T CB 1.076 69.967 68.868 0.038 0.000 0.954 98 T HN 0.652 nan 8.240 nan 0.000 0.441 99 L N 3.918 125.161 121.223 0.032 0.000 2.298 99 L HA 0.562 4.902 4.340 0.000 0.000 0.284 99 L C -0.443 176.434 176.870 0.012 0.000 1.013 99 L CA -0.155 54.703 54.840 0.031 0.000 0.824 99 L CB 0.807 42.882 42.059 0.026 0.000 1.221 99 L HN 0.572 nan 8.230 nan 0.000 0.418 100 E N 3.712 123.919 120.200 0.010 0.000 2.199 100 E HA 0.588 4.938 4.350 0.000 0.000 0.269 100 E C -1.301 175.231 176.600 -0.113 0.000 0.899 100 E CA -0.828 55.499 56.400 -0.121 0.000 0.772 100 E CB 2.545 32.156 29.700 -0.149 0.000 1.155 100 E HN 0.353 nan 8.360 nan 0.000 0.408 101 V N 3.996 123.766 119.914 -0.241 0.000 2.495 101 V HA 0.463 4.583 4.120 0.000 0.000 0.298 101 V C -0.859 175.048 176.094 -0.311 0.000 1.031 101 V CA -0.627 61.601 62.300 -0.121 0.000 0.871 101 V CB 0.518 32.316 31.823 -0.041 0.000 0.988 101 V HN 0.534 nan 8.190 nan 0.000 0.432 102 F N 2.586 122.531 119.950 -0.007 0.000 2.598 102 F HA 0.635 5.162 4.527 0.001 0.000 0.327 102 F C 0.609 176.405 175.800 -0.007 0.000 1.057 102 F CA -1.090 56.898 58.000 -0.020 0.000 0.957 102 F CB 1.304 40.285 39.000 -0.031 0.000 1.278 102 F HN 0.234 nan 8.300 nan 0.000 0.484 103 K N 0.039 120.553 120.400 0.190 0.000 2.143 103 K HA 0.093 4.413 4.320 0.000 0.000 0.239 103 K C 1.317 177.979 176.600 0.104 0.000 1.048 103 K CA 0.518 56.873 56.287 0.113 0.000 0.867 103 K CB 0.344 32.891 32.500 0.078 0.000 1.088 103 K HN 0.706 nan 8.250 nan 0.000 0.510 104 S N -0.027 115.709 115.700 0.060 0.000 2.469 104 S HA -0.154 4.317 4.470 0.000 0.000 0.238 104 S C 1.010 175.620 174.600 0.017 0.000 0.998 104 S CA 1.502 59.724 58.200 0.037 0.000 0.957 104 S CB -0.354 62.861 63.200 0.024 0.000 0.764 104 S HN 0.574 nan 8.310 nan 0.000 0.514 105 D N 0.862 121.274 120.400 0.020 0.000 2.312 105 D HA 0.150 4.791 4.640 0.000 0.000 0.211 105 D C 1.617 177.887 176.300 -0.049 0.000 0.964 105 D CA 0.783 54.779 54.000 -0.006 0.000 0.877 105 D CB -1.228 39.575 40.800 0.005 0.000 0.924 105 D HN 0.636 nan 8.370 nan 0.000 0.515 106 G N -0.445 108.325 108.800 -0.050 0.000 2.155 106 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 106 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 106 G C 1.016 175.674 174.900 -0.404 0.000 0.983 106 G CA 1.031 45.971 45.100 -0.266 0.000 0.676 106 G HN 0.643 nan 8.290 nan 0.000 0.528 107 S N -1.587 114.079 115.700 -0.057 0.000 2.670 107 S HA 0.262 4.733 4.470 0.000 0.000 0.241 107 S C 0.901 175.617 174.600 0.194 0.000 1.077 107 S CA 0.998 59.213 58.200 0.025 0.000 0.899 107 S CB 0.177 63.370 63.200 -0.013 0.000 0.835 107 S HN 1.369 nan 8.310 nan 0.000 0.481 108 T N 2.181 116.845 114.554 0.182 0.000 2.738 108 T HA 0.528 4.878 4.350 0.000 0.000 0.294 108 T C -0.082 174.688 174.700 0.116 0.000 0.914 108 T CA -0.505 61.667 62.100 0.120 0.000 1.052 108 T CB 0.036 68.948 68.868 0.074 0.000 0.897 108 T HN 0.266 nan 8.240 nan 0.000 0.522 109 L N 4.295 125.477 121.223 -0.069 0.000 2.455 109 L HA 0.135 4.476 4.340 0.000 0.000 0.272 109 L C 1.069 177.801 176.870 -0.229 0.000 1.174 109 L CA -0.174 54.399 54.840 -0.444 0.000 0.869 109 L CB 0.949 42.509 42.059 -0.831 0.000 1.130 109 L HN 0.605 nan 8.230 nan 0.000 0.474 110 V N 1.731 121.538 119.914 -0.179 0.000 2.627 110 V HA 0.074 4.194 4.120 0.000 0.000 0.239 110 V C 0.623 176.824 176.094 0.178 0.000 1.077 110 V CA 0.893 63.208 62.300 0.024 0.000 1.103 110 V CB 0.864 32.686 31.823 -0.001 0.000 0.802 110 V HN 0.863 nan 8.190 nan 0.000 0.482 111 S N -0.129 115.617 115.700 0.076 0.000 2.569 111 S HA 0.725 5.195 4.470 0.000 0.000 0.280 111 S C -1.031 173.640 174.600 0.119 0.000 1.111 111 S CA -0.704 57.594 58.200 0.164 0.000 0.887 111 S CB 2.912 66.145 63.200 0.054 0.000 1.095 111 S HN 0.307 nan 8.310 nan 0.000 0.476 112 K N 0.706 121.241 120.400 0.225 0.000 2.513 112 K HA 0.484 4.804 4.320 0.000 0.000 0.251 112 K C -1.841 174.811 176.600 0.086 0.000 0.939 112 K CA -0.508 55.862 56.287 0.139 0.000 0.793 112 K CB 1.748 34.398 32.500 0.250 0.000 1.241 112 K HN 0.765 nan 8.250 nan 0.000 0.431 113 K N 3.973 124.401 120.400 0.048 0.000 2.502 113 K HA 0.363 4.684 4.320 0.000 0.000 0.254 113 K C -1.700 174.920 176.600 0.033 0.000 0.947 113 K CA -0.689 55.617 56.287 0.033 0.000 0.834 113 K CB 1.753 34.265 32.500 0.021 0.000 1.112 113 K HN 0.327 nan 8.250 nan 0.000 0.427 114 V N 3.320 123.254 119.914 0.033 0.000 2.448 114 V HA 0.431 4.551 4.120 0.000 0.000 0.295 114 V C -0.586 175.522 176.094 0.023 0.000 1.025 114 V CA -0.580 61.738 62.300 0.030 0.000 0.859 114 V CB 1.878 33.722 31.823 0.035 0.000 0.988 114 V HN 0.835 nan 8.190 nan 0.000 0.431 115 T N 3.535 118.101 114.554 0.020 0.000 2.848 115 T HA 0.776 5.126 4.350 0.000 0.000 0.285 115 T C -0.501 174.208 174.700 0.014 0.000 0.995 115 T CA -0.589 61.520 62.100 0.015 0.000 0.970 115 T CB 1.591 70.467 68.868 0.013 0.000 0.976 115 T HN 0.975 nan 8.240 nan 0.000 0.441 116 S N 2.313 118.021 115.700 0.013 0.000 2.586 116 S HA 0.510 4.980 4.470 0.000 0.000 0.277 116 S C -0.322 174.285 174.600 0.012 0.000 1.131 116 S CA -0.925 57.282 58.200 0.012 0.000 0.848 116 S CB 0.839 64.047 63.200 0.013 0.000 1.091 116 S HN 0.694 nan 8.310 nan 0.000 0.453 117 N N 0.429 119.135 118.700 0.010 0.000 2.708 117 N HA -0.167 4.573 4.740 0.000 0.000 0.249 117 N C 1.084 176.600 175.510 0.010 0.000 1.097 117 N CA 2.584 55.640 53.050 0.010 0.000 0.710 117 N CB -1.329 37.165 38.487 0.012 0.000 1.032 117 N HN 2.359 nan 8.380 nan 0.000 0.551 118 G N -2.746 106.059 108.800 0.008 0.000 2.179 118 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 118 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 118 G C 0.048 174.952 174.900 0.007 0.000 0.977 118 G CA 1.040 46.144 45.100 0.007 0.000 0.641 118 G HN 1.599 nan 8.290 nan 0.000 0.533 119 S N -0.654 115.051 115.700 0.010 0.000 2.607 119 S HA 0.868 5.338 4.470 0.000 0.000 0.303 119 S C -0.243 174.363 174.600 0.011 0.000 1.086 119 S CA 0.418 58.624 58.200 0.010 0.000 0.995 119 S CB 2.445 65.653 63.200 0.014 0.000 1.084 119 S HN 1.734 nan 8.310 nan 0.000 0.507 120 S N 0.349 116.055 115.700 0.010 0.000 2.536 120 S HA 0.767 5.237 4.470 0.000 0.000 0.298 120 S C -0.852 173.757 174.600 0.014 0.000 1.083 120 S CA -0.681 57.526 58.200 0.011 0.000 0.995 120 S CB 1.440 64.644 63.200 0.007 0.000 1.058 120 S HN 0.736 nan 8.310 nan 0.000 0.488 121 T N 2.404 116.969 114.554 0.019 0.000 2.847 121 T HA 0.434 4.784 4.350 0.000 0.000 0.291 121 T C -1.091 173.619 174.700 0.015 0.000 0.998 121 T CA -0.532 61.580 62.100 0.021 0.000 0.967 121 T CB 1.041 69.926 68.868 0.028 0.000 0.954 121 T HN 0.730 nan 8.240 nan 0.000 0.441 122 E N 2.608 122.810 120.200 0.003 0.000 2.129 122 E HA 0.366 4.716 4.350 0.000 0.000 0.268 122 E C -0.540 176.031 176.600 -0.048 0.000 0.900 122 E CA -0.585 55.810 56.400 -0.009 0.000 0.755 122 E CB 1.786 31.480 29.700 -0.010 0.000 1.117 122 E HN 0.549 nan 8.360 nan 0.000 0.410 123 E N 2.301 122.454 120.200 -0.078 0.000 2.227 123 E HA 0.393 4.744 4.350 0.000 0.000 0.268 123 E C -0.761 175.646 176.600 -0.322 0.000 0.907 123 E CA -0.814 55.423 56.400 -0.272 0.000 0.786 123 E CB 2.010 31.437 29.700 -0.455 0.000 1.191 123 E HN 0.145 nan 8.360 nan 0.000 0.411 124 K N 1.637 121.775 120.400 -0.438 0.000 2.259 124 K HA 0.526 4.847 4.320 0.000 0.000 0.249 124 K C -1.149 175.112 176.600 -0.564 0.000 0.942 124 K CA -0.655 55.447 56.287 -0.310 0.000 0.816 124 K CB 1.302 33.721 32.500 -0.134 0.000 1.155 124 K HN 0.284 nan 8.250 nan 0.000 0.428 125 F N 1.282 121.210 119.950 -0.036 0.000 2.546 125 F HA 0.255 4.783 4.527 0.002 0.000 0.320 125 F C 0.609 176.396 175.800 -0.021 0.000 1.076 125 F CA -1.084 56.897 58.000 -0.032 0.000 0.928 125 F CB 1.322 40.293 39.000 -0.048 0.000 1.189 125 F HN 0.574 nan 8.300 nan 0.000 0.465 126 N N 0.154 118.947 118.700 0.156 0.000 2.364 126 N HA 0.083 4.823 4.740 0.000 0.000 0.264 126 N C 0.484 176.048 175.510 0.090 0.000 1.263 126 N CA -0.472 52.631 53.050 0.088 0.000 0.959 126 N CB 0.331 38.849 38.487 0.053 0.000 1.204 126 N HN 0.748 nan 8.380 nan 0.000 0.550 127 E N -1.199 119.036 120.200 0.058 0.000 2.338 127 E HA -0.070 4.280 4.350 0.000 0.000 0.197 127 E C 0.347 176.973 176.600 0.044 0.000 1.007 127 E CA 0.811 57.239 56.400 0.047 0.000 0.849 127 E CB 0.155 29.875 29.700 0.034 0.000 0.774 127 E HN 0.372 nan 8.360 nan 0.000 0.506 128 K N -1.257 119.172 120.400 0.048 0.000 2.358 128 K HA 0.169 4.490 4.320 0.000 0.000 0.197 128 K C 0.876 177.505 176.600 0.049 0.000 1.025 128 K CA 0.688 56.999 56.287 0.041 0.000 1.104 128 K CB 1.470 33.991 32.500 0.034 0.000 0.855 128 K HN 0.230 nan 8.250 nan 0.000 0.531 129 G N 1.500 110.344 108.800 0.073 0.000 2.201 129 G HA2 -0.217 3.744 3.960 0.000 0.000 0.212 129 G HA3 -0.217 3.744 3.960 0.000 0.000 0.212 129 G C -0.268 174.738 174.900 0.178 0.000 0.994 129 G CA -0.356 44.785 45.100 0.069 0.000 0.644 129 G HN 0.360 nan 8.290 nan 0.000 0.508 130 E N -0.022 120.297 120.200 0.198 0.000 2.242 130 E HA 0.545 4.895 4.350 0.000 0.000 0.275 130 E C 0.262 176.992 176.600 0.217 0.000 1.002 130 E CA -0.709 55.818 56.400 0.211 0.000 0.841 130 E CB 2.823 32.579 29.700 0.094 0.000 1.109 130 E HN 0.304 nan 8.360 nan 0.000 0.394 131 V N 2.809 122.785 119.914 0.103 0.000 2.540 131 V HA -0.055 4.065 4.120 0.000 0.000 0.297 131 V C 0.729 176.721 176.094 -0.170 0.000 1.024 131 V CA 1.211 63.349 62.300 -0.271 0.000 1.105 131 V CB 0.593 32.255 31.823 -0.269 0.000 0.938 131 V HN 0.875 nan 8.190 nan 0.000 0.482 132 S N 4.280 119.853 115.700 -0.211 0.000 2.524 132 S HA 0.388 4.859 4.470 0.000 0.000 0.222 132 S C 0.153 174.691 174.600 -0.104 0.000 1.040 132 S CA -0.437 57.696 58.200 -0.112 0.000 0.915 132 S CB 0.384 63.542 63.200 -0.069 0.000 0.831 132 S HN 0.768 nan 8.310 nan 0.000 0.492 133 E N 0.865 120.971 120.200 -0.156 0.000 2.343 133 E HA 0.546 4.896 4.350 0.000 0.000 0.278 133 E C -1.508 175.023 176.600 -0.114 0.000 0.910 133 E CA -0.498 55.846 56.400 -0.093 0.000 0.757 133 E CB 2.226 31.880 29.700 -0.077 0.000 1.218 133 E HN 0.223 nan 8.360 nan 0.000 0.435 134 K N 2.400 122.795 120.400 -0.008 0.000 2.535 134 K HA 0.440 4.760 4.320 0.000 0.000 0.251 134 K C -1.351 175.296 176.600 0.078 0.000 0.942 134 K CA -0.620 55.680 56.287 0.021 0.000 0.798 134 K CB 1.252 33.784 32.500 0.054 0.000 1.267 134 K HN 0.368 nan 8.250 nan 0.000 0.434 135 I N 5.843 126.427 120.570 0.022 0.000 2.389 135 I HA 0.389 4.559 4.170 0.000 0.000 0.288 135 I C -0.115 176.011 176.117 0.015 0.000 0.999 135 I CA -0.773 60.526 61.300 -0.002 0.000 1.129 135 I CB 1.302 39.285 38.000 -0.027 0.000 1.288 135 I HN 0.557 nan 8.210 nan 0.000 0.444 136 I N 5.368 125.947 120.570 0.015 0.000 2.354 136 I HA 0.312 4.482 4.170 0.000 0.000 0.292 136 I C 0.088 176.198 176.117 -0.011 0.000 0.989 136 I CA -0.225 61.088 61.300 0.022 0.000 1.188 136 I CB 1.720 39.756 38.000 0.060 0.000 1.342 136 I HN 0.471 nan 8.210 nan 0.000 0.457 137 T N 6.252 120.802 114.554 -0.008 0.000 2.770 137 T HA 0.440 4.790 4.350 0.000 0.000 0.283 137 T C 0.158 174.853 174.700 -0.007 0.000 0.988 137 T CA -0.707 61.384 62.100 -0.016 0.000 0.957 137 T CB 0.856 69.714 68.868 -0.016 0.000 0.930 137 T HN 0.451 nan 8.240 nan 0.000 0.443 138 R N 1.352 121.845 120.500 -0.011 0.000 2.583 138 R HA 0.545 4.885 4.340 0.000 0.000 0.268 138 R C 1.605 177.902 176.300 -0.005 0.000 1.101 138 R CA -0.594 55.503 56.100 -0.004 0.000 1.180 138 R CB 0.334 30.631 30.300 -0.005 0.000 1.128 138 R HN 0.685 nan 8.270 nan 0.000 0.568 139 A N 1.164 123.984 122.820 0.000 0.000 2.019 139 A HA -0.182 4.139 4.320 0.000 0.000 0.219 139 A C 1.176 178.758 177.584 -0.004 0.000 1.164 139 A CA 1.924 53.961 52.037 0.000 0.000 0.644 139 A CB -0.480 18.523 19.000 0.004 0.000 0.805 139 A HN 0.826 nan 8.150 nan 0.000 0.449 140 D N -2.654 117.742 120.400 -0.006 0.000 2.340 140 D HA 0.298 4.938 4.640 0.000 0.000 0.220 140 D C 1.170 177.459 176.300 -0.019 0.000 1.039 140 D CA 0.883 54.877 54.000 -0.011 0.000 0.866 140 D CB -0.449 40.345 40.800 -0.010 0.000 0.913 140 D HN 0.700 nan 8.370 nan 0.000 0.523 141 G N 0.211 108.999 108.800 -0.021 0.000 2.199 141 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 141 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 141 G C 0.579 175.454 174.900 -0.042 0.000 0.982 141 G CA 0.485 45.568 45.100 -0.028 0.000 0.632 141 G HN 0.798 nan 8.290 nan 0.000 0.529 142 T N -0.804 113.721 114.554 -0.048 0.000 2.900 142 T HA 0.632 4.982 4.350 0.000 0.000 0.307 142 T C 0.323 174.985 174.700 -0.063 0.000 1.065 142 T CA 0.137 62.196 62.100 -0.069 0.000 1.105 142 T CB 1.548 70.372 68.868 -0.073 0.000 0.979 142 T HN 0.622 nan 8.240 nan 0.000 0.544 143 R N 1.016 121.466 120.500 -0.084 0.000 2.795 143 R HA 0.602 4.942 4.340 0.000 0.000 0.275 143 R C -1.081 175.143 176.300 -0.128 0.000 0.981 143 R CA -0.992 55.055 56.100 -0.089 0.000 0.917 143 R CB 1.938 32.185 30.300 -0.089 0.000 1.202 143 R HN 0.548 nan 8.270 nan 0.000 0.469 144 L N 1.893 123.023 121.223 -0.156 0.000 2.325 144 L HA 0.419 4.759 4.340 0.000 0.000 0.281 144 L C -0.495 176.113 176.870 -0.436 0.000 1.004 144 L CA -0.397 54.251 54.840 -0.321 0.000 0.823 144 L CB 1.823 43.714 42.059 -0.280 0.000 1.236 144 L HN 0.489 nan 8.230 nan 0.000 0.415 145 E N 3.501 123.402 120.200 -0.498 0.000 2.155 145 E HA 0.394 4.744 4.350 0.000 0.000 0.264 145 E C -1.657 174.694 176.600 -0.415 0.000 0.886 145 E CA -0.637 55.558 56.400 -0.342 0.000 0.752 145 E CB 1.717 31.306 29.700 -0.184 0.000 1.133 145 E HN 0.300 nan 8.360 nan 0.000 0.414 146 Y N 1.179 121.453 120.300 -0.045 0.000 2.352 146 Y HA 0.355 4.905 4.550 0.001 0.000 0.339 146 Y C 0.460 176.328 175.900 -0.053 0.000 0.992 146 Y CA -0.754 57.318 58.100 -0.046 0.000 1.100 146 Y CB 1.966 40.395 38.460 -0.051 0.000 1.192 146 Y HN 0.349 nan 8.280 nan 0.000 0.458 147 T N -1.632 112.983 114.554 0.101 0.000 2.900 147 T HA 0.579 4.929 4.350 0.000 0.000 0.295 147 T C 0.470 175.187 174.700 0.030 0.000 1.044 147 T CA -0.699 61.423 62.100 0.035 0.000 0.995 147 T CB 1.634 70.507 68.868 0.009 0.000 1.072 147 T HN 1.181 nan 8.240 nan 0.000 0.473 148 G N 1.992 110.796 108.800 0.006 0.000 2.371 148 G HA2 -0.205 3.755 3.960 0.000 0.000 0.299 148 G HA3 -0.205 3.755 3.960 0.000 0.000 0.299 148 G C 0.024 174.921 174.900 -0.003 0.000 1.014 148 G CA -0.020 45.080 45.100 -0.001 0.000 1.097 148 G HN 0.995 nan 8.290 nan 0.000 0.512 149 I N 0.150 120.710 120.570 -0.016 0.000 2.556 149 I HA 0.210 4.380 4.170 0.000 0.000 0.284 149 I C 0.709 176.809 176.117 -0.029 0.000 1.114 149 I CA 0.032 61.312 61.300 -0.033 0.000 1.418 149 I CB 0.634 38.596 38.000 -0.064 0.000 1.394 149 I HN 0.007 nan 8.210 nan 0.000 0.552 150 K N 3.321 123.704 120.400 -0.027 0.000 2.280 150 K HA 0.324 4.644 4.320 0.000 0.000 0.234 150 K C 0.962 177.550 176.600 -0.020 0.000 1.028 150 K CA -0.561 55.715 56.287 -0.018 0.000 0.882 150 K CB 1.254 33.746 32.500 -0.013 0.000 1.194 150 K HN 0.591 nan 8.250 nan 0.000 0.458 151 S N -0.251 115.442 115.700 -0.011 0.000 2.474 151 S HA -0.142 4.328 4.470 0.000 0.000 0.235 151 S C 0.843 175.435 174.600 -0.014 0.000 0.997 151 S CA 1.439 59.634 58.200 -0.009 0.000 0.949 151 S CB -0.321 62.877 63.200 -0.002 0.000 0.766 151 S HN 0.611 nan 8.310 nan 0.000 0.517 152 D N 0.287 120.677 120.400 -0.018 0.000 2.340 152 D HA 0.229 4.869 4.640 0.000 0.000 0.220 152 D C 1.399 177.681 176.300 -0.030 0.000 1.039 152 D CA 0.571 54.559 54.000 -0.020 0.000 0.866 152 D CB -0.707 40.083 40.800 -0.017 0.000 0.913 152 D HN 0.594 nan 8.370 nan 0.000 0.523 153 G N 0.357 109.134 108.800 -0.039 0.000 2.159 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 153 G C 0.344 175.202 174.900 -0.069 0.000 0.977 153 G CA 0.451 45.514 45.100 -0.061 0.000 0.652 153 G HN 0.810 nan 8.290 nan 0.000 0.531 154 S N -0.580 115.092 115.700 -0.046 0.000 2.652 154 S HA 0.935 5.406 4.470 0.000 0.000 0.270 154 S C 0.520 175.104 174.600 -0.027 0.000 1.243 154 S CA 0.593 58.772 58.200 -0.035 0.000 0.999 154 S CB 2.628 65.816 63.200 -0.020 0.000 0.973 154 S HN 2.068 nan 8.310 nan 0.000 0.544 155 G N 0.674 109.472 108.800 -0.003 0.000 2.340 155 G HA2 0.431 4.392 3.960 0.000 0.000 0.299 155 G HA3 0.431 4.392 3.960 0.000 0.000 0.299 155 G C -1.985 172.948 174.900 0.055 0.000 1.291 155 G CA -0.973 44.141 45.100 0.023 0.000 0.841 155 G HN 0.647 nan 8.290 nan 0.000 0.500 156 K N -0.085 120.358 120.400 0.071 0.000 2.123 156 K HA 0.792 5.112 4.320 0.000 0.000 0.259 156 K C -0.417 176.247 176.600 0.108 0.000 0.960 156 K CA -0.459 55.867 56.287 0.066 0.000 0.872 156 K CB 2.130 34.648 32.500 0.030 0.000 1.079 156 K HN 0.933 nan 8.250 nan 0.000 0.440 157 A N 2.119 124.977 122.820 0.064 0.000 2.414 157 A HA 0.623 4.943 4.320 0.000 0.000 0.306 157 A C -1.055 176.470 177.584 -0.098 0.000 1.054 157 A CA -0.691 51.334 52.037 -0.020 0.000 0.724 157 A CB 1.395 20.448 19.000 0.088 0.000 1.267 157 A HN 0.654 nan 8.150 nan 0.000 0.418 158 K N 1.182 121.457 120.400 -0.208 0.000 2.482 158 K HA 0.435 4.755 4.320 0.000 0.000 0.251 158 K C -1.244 175.239 176.600 -0.194 0.000 0.936 158 K CA -0.256 55.941 56.287 -0.150 0.000 0.791 158 K CB 1.811 34.238 32.500 -0.122 0.000 1.213 158 K HN 0.776 nan 8.250 nan 0.000 0.428 159 E N 3.431 123.556 120.200 -0.125 0.000 2.133 159 E HA 0.252 4.602 4.350 0.000 0.000 0.274 159 E C -1.251 175.272 176.600 -0.128 0.000 0.930 159 E CA -0.818 55.506 56.400 -0.126 0.000 0.770 159 E CB 1.489 31.144 29.700 -0.075 0.000 1.104 159 E HN 0.281 nan 8.360 nan 0.000 0.403 160 V N 6.847 126.675 119.914 -0.144 0.000 2.334 160 V HA 0.275 4.395 4.120 0.000 0.000 0.267 160 V C 0.209 176.184 176.094 -0.200 0.000 1.040 160 V CA -0.336 61.871 62.300 -0.154 0.000 0.866 160 V CB 0.331 32.083 31.823 -0.117 0.000 1.019 160 V HN 0.630 nan 8.190 nan 0.000 0.468 161 L N 3.171 124.192 121.223 -0.337 0.000 2.335 161 L HA 0.567 4.907 4.340 0.000 0.000 0.268 161 L C 0.556 177.208 176.870 -0.363 0.000 1.016 161 L CA -1.077 53.511 54.840 -0.421 0.000 0.805 161 L CB 1.303 42.906 42.059 -0.760 0.000 1.311 161 L HN 0.436 nan 8.230 nan 0.000 0.456 162 K N 0.540 120.786 120.400 -0.257 0.000 2.307 162 K HA 0.201 4.522 4.320 0.000 0.000 0.285 162 K C 0.645 177.204 176.600 -0.068 0.000 1.073 162 K CA 0.988 57.201 56.287 -0.124 0.000 0.996 162 K CB -0.314 32.154 32.500 -0.053 0.000 0.994 162 K HN 0.820 nan 8.250 nan 0.000 0.452 163 G N 3.120 111.906 108.800 -0.022 0.000 2.218 163 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 163 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 163 G C -0.750 174.282 174.900 0.221 0.000 0.994 163 G CA 0.321 45.493 45.100 0.120 0.000 0.637 163 G HN 0.751 nan 8.290 nan 0.000 0.505 164 Y N -2.303 117.989 120.300 -0.012 0.000 2.713 164 Y HA 0.723 5.273 4.550 -0.001 0.000 0.335 164 Y C -0.871 175.021 175.900 -0.013 0.000 1.222 164 Y CA -1.537 56.556 58.100 -0.011 0.000 1.061 164 Y CB 0.859 39.314 38.460 -0.009 0.000 1.314 164 Y HN 0.525 nan 8.280 nan 0.000 0.453 165 V N 2.584 122.566 119.914 0.112 0.000 2.656 165 V HA 0.553 4.673 4.120 0.000 0.000 0.307 165 V C -0.562 175.599 176.094 0.110 0.000 1.051 165 V CA -0.896 61.414 62.300 0.016 0.000 0.893 165 V CB 1.814 33.633 31.823 -0.006 0.000 0.999 165 V HN 0.744 nan 8.190 nan 0.000 0.426 166 L N 3.415 124.676 121.223 0.063 0.000 2.325 166 L HA 0.654 4.994 4.340 0.000 0.000 0.278 166 L C -0.179 176.704 176.870 0.023 0.000 1.023 166 L CA -0.478 54.411 54.840 0.082 0.000 0.811 166 L CB 1.833 43.955 42.059 0.105 0.000 1.249 166 L HN 0.641 nan 8.230 nan 0.000 0.431 167 E N 0.686 120.900 120.200 0.025 0.000 2.207 167 E HA 0.786 5.136 4.350 0.000 0.000 0.270 167 E C -0.130 176.474 176.600 0.007 0.000 0.927 167 E CA -0.443 55.959 56.400 0.004 0.000 0.799 167 E CB 2.451 32.156 29.700 0.007 0.000 1.172 167 E HN 0.739 nan 8.360 nan 0.000 0.404 168 G N 0.409 109.211 108.800 0.003 0.000 2.529 168 G HA2 0.438 4.398 3.960 0.000 0.000 0.238 168 G HA3 0.438 4.398 3.960 0.000 0.000 0.238 168 G C -1.078 173.836 174.900 0.024 0.000 1.207 168 G CA -0.160 44.947 45.100 0.012 0.000 0.928 168 G HN 0.565 nan 8.290 nan 0.000 0.495 169 T N -1.987 112.587 114.554 0.034 0.000 2.916 169 T HA 0.704 5.054 4.350 0.000 0.000 0.292 169 T C -1.265 173.481 174.700 0.076 0.000 1.055 169 T CA -0.620 61.508 62.100 0.046 0.000 1.009 169 T CB 2.056 70.936 68.868 0.021 0.000 1.118 169 T HN 1.229 nan 8.240 nan 0.000 0.497 170 L N 2.186 123.456 121.223 0.078 0.000 2.329 170 L HA 0.829 5.170 4.340 0.000 0.000 0.279 170 L C 0.082 176.943 176.870 -0.015 0.000 1.014 170 L CA 0.116 54.983 54.840 0.044 0.000 0.814 170 L CB 1.848 43.918 42.059 0.019 0.000 1.257 170 L HN 1.221 nan 8.230 nan 0.000 0.424 171 T N 1.087 115.618 114.554 -0.038 0.000 2.858 171 T HA 0.692 5.043 4.350 0.000 0.000 0.285 171 T C 0.921 175.579 174.700 -0.070 0.000 1.052 171 T CA -0.213 61.858 62.100 -0.048 0.000 1.009 171 T CB 1.180 70.029 68.868 -0.033 0.000 1.241 171 T HN 0.720 nan 8.240 nan 0.000 0.542 172 A N 0.474 123.259 122.820 -0.059 0.000 2.024 172 A HA -0.066 4.254 4.320 0.000 0.000 0.220 172 A C 2.142 179.691 177.584 -0.057 0.000 1.164 172 A CA 1.733 53.732 52.037 -0.062 0.000 0.643 172 A CB -0.839 18.134 19.000 -0.045 0.000 0.806 172 A HN 0.920 nan 8.150 nan 0.000 0.451 173 E N -0.003 120.169 120.200 -0.047 0.000 2.276 173 E HA 0.046 4.396 4.350 0.000 0.000 0.193 173 E C 0.426 177.001 176.600 -0.042 0.000 0.983 173 E CA 0.914 57.290 56.400 -0.040 0.000 0.861 173 E CB -0.169 29.511 29.700 -0.033 0.000 0.817 173 E HN 0.771 nan 8.360 nan 0.000 0.485 174 K N -0.267 120.107 120.400 -0.044 0.000 2.607 174 K HA 0.395 4.716 4.320 0.000 0.000 0.287 174 K C -1.326 175.263 176.600 -0.017 0.000 0.996 174 K CA -0.767 55.500 56.287 -0.035 0.000 0.876 174 K CB 1.459 33.935 32.500 -0.040 0.000 1.496 174 K HN -0.227 nan 8.250 nan 0.000 0.415 175 T N 1.502 116.066 114.554 0.018 0.000 2.795 175 T HA 0.422 4.772 4.350 0.000 0.000 0.282 175 T C -0.921 173.794 174.700 0.026 0.000 0.980 175 T CA -0.357 61.790 62.100 0.079 0.000 1.012 175 T CB 1.310 70.293 68.868 0.193 0.000 0.936 175 T HN 0.505 nan 8.240 nan 0.000 0.457 176 T N 4.334 118.901 114.554 0.021 0.000 2.864 176 T HA 0.481 4.831 4.350 0.000 0.000 0.299 176 T C -0.324 174.374 174.700 -0.003 0.000 1.011 176 T CA -0.576 61.515 62.100 -0.015 0.000 0.975 176 T CB 0.357 69.208 68.868 -0.028 0.000 0.962 176 T HN 0.328 nan 8.240 nan 0.000 0.448 177 L N 3.282 124.498 121.223 -0.011 0.000 2.295 177 L HA 0.772 5.112 4.340 0.000 0.000 0.285 177 L C -0.423 176.450 176.870 0.005 0.000 1.035 177 L CA -1.023 53.821 54.840 0.006 0.000 0.806 177 L CB 1.412 43.484 42.059 0.022 0.000 1.214 177 L HN 0.296 nan 8.230 nan 0.000 0.426 178 V N 3.826 123.749 119.914 0.015 0.000 2.588 178 V HA 0.527 4.647 4.120 0.000 0.000 0.304 178 V C -0.341 175.769 176.094 0.028 0.000 1.042 178 V CA -0.627 61.681 62.300 0.014 0.000 0.877 178 V CB 2.417 34.243 31.823 0.005 0.000 0.996 178 V HN 0.438 nan 8.190 nan 0.000 0.425 179 V N 4.751 124.684 119.914 0.032 0.000 2.531 179 V HA 0.532 4.652 4.120 0.000 0.000 0.301 179 V C -0.295 175.812 176.094 0.022 0.000 1.034 179 V CA -0.925 61.394 62.300 0.033 0.000 0.865 179 V CB 1.966 33.817 31.823 0.045 0.000 0.995 179 V HN 0.829 nan 8.190 nan 0.000 0.424 180 K N 2.941 123.350 120.400 0.015 0.000 2.207 180 K HA 0.768 5.088 4.320 0.000 0.000 0.255 180 K C -0.957 175.647 176.600 0.008 0.000 0.941 180 K CA -0.777 55.517 56.287 0.011 0.000 0.825 180 K CB 2.431 34.935 32.500 0.007 0.000 1.119 180 K HN 0.698 nan 8.250 nan 0.000 0.430 181 E N 1.356 121.560 120.200 0.008 0.000 2.317 181 E HA 0.351 4.701 4.350 0.000 0.000 0.270 181 E C 0.072 176.675 176.600 0.005 0.000 0.899 181 E CA 0.248 56.651 56.400 0.005 0.000 0.814 181 E CB 0.973 30.676 29.700 0.005 0.000 1.296 181 E HN 0.697 nan 8.360 nan 0.000 0.404 182 G N 3.357 112.159 108.800 0.003 0.000 2.591 182 G HA2 -0.395 3.565 3.960 0.000 0.000 0.298 182 G HA3 -0.395 3.565 3.960 0.000 0.000 0.298 182 G C 0.907 175.809 174.900 0.003 0.000 1.195 182 G CA 0.901 46.003 45.100 0.003 0.000 0.989 182 G HN 1.152 nan 8.290 nan 0.000 0.551 183 T N -1.274 113.282 114.554 0.004 0.000 3.086 183 T HA 0.535 4.885 4.350 0.000 0.000 0.250 183 T C 0.715 175.418 174.700 0.005 0.000 1.074 183 T CA 0.756 62.858 62.100 0.003 0.000 0.988 183 T CB 0.337 69.206 68.868 0.002 0.000 0.988 183 T HN 0.909 nan 8.240 nan 0.000 0.530 184 V N 2.309 122.227 119.914 0.007 0.000 2.509 184 V HA 0.453 4.574 4.120 0.000 0.000 0.284 184 V C 0.129 176.229 176.094 0.010 0.000 1.047 184 V CA -0.428 61.878 62.300 0.010 0.000 0.952 184 V CB 1.302 33.134 31.823 0.015 0.000 0.988 184 V HN 0.393 nan 8.190 nan 0.000 0.469 185 T N 6.061 120.620 114.554 0.008 0.000 2.815 185 T HA 0.496 4.846 4.350 0.000 0.000 0.289 185 T C -0.671 174.033 174.700 0.006 0.000 1.000 185 T CA -0.283 61.820 62.100 0.006 0.000 0.958 185 T CB 1.199 70.066 68.868 -0.002 0.000 0.944 185 T HN 0.432 nan 8.240 nan 0.000 0.442 186 L N 3.372 124.604 121.223 0.016 0.000 2.289 186 L HA 0.696 5.036 4.340 0.000 0.000 0.285 186 L C -0.409 176.456 176.870 -0.008 0.000 1.049 186 L CA 0.207 55.058 54.840 0.018 0.000 0.804 186 L CB 1.296 43.395 42.059 0.066 0.000 1.195 186 L HN 0.534 nan 8.230 nan 0.000 0.428 187 S N 4.746 120.410 115.700 -0.060 0.000 2.596 187 S HA 0.418 4.888 4.470 0.000 0.000 0.318 187 S C -0.745 173.741 174.600 -0.190 0.000 1.097 187 S CA -0.701 57.442 58.200 -0.094 0.000 1.080 187 S CB 1.045 64.188 63.200 -0.095 0.000 0.991 187 S HN 0.556 nan 8.310 nan 0.000 0.471 188 K N 3.584 123.885 120.400 -0.166 0.000 2.281 188 K HA 0.273 4.593 4.320 0.000 0.000 0.272 188 K C -0.883 175.601 176.600 -0.194 0.000 1.048 188 K CA -0.514 55.616 56.287 -0.263 0.000 0.898 188 K CB 0.295 32.714 32.500 -0.136 0.000 1.128 188 K HN 0.498 nan 8.250 nan 0.000 0.460 189 N N 5.187 123.731 118.700 -0.260 0.000 2.421 189 N HA 0.339 5.079 4.740 0.000 0.000 0.285 189 N C -0.639 174.787 175.510 -0.141 0.000 1.027 189 N CA -0.329 52.616 53.050 -0.174 0.000 0.918 189 N CB 1.462 39.832 38.487 -0.195 0.000 1.152 189 N HN 0.490 nan 8.380 nan 0.000 0.485 190 I N 1.093 121.625 120.570 -0.064 0.000 2.389 190 I HA 0.140 4.310 4.170 0.000 0.000 0.288 190 I C 0.947 177.056 176.117 -0.013 0.000 0.999 190 I CA -0.709 60.577 61.300 -0.025 0.000 1.129 190 I CB 1.516 39.529 38.000 0.022 0.000 1.288 190 I HN 0.449 nan 8.210 nan 0.000 0.444 191 S N 4.873 120.564 115.700 -0.016 0.000 2.596 191 S HA 0.159 4.629 4.470 0.000 0.000 0.260 191 S C 1.069 175.666 174.600 -0.004 0.000 1.336 191 S CA -0.380 57.812 58.200 -0.013 0.000 0.993 191 S CB 0.999 64.194 63.200 -0.008 0.000 0.923 191 S HN 0.609 nan 8.310 nan 0.000 0.567 192 K N 1.304 121.695 120.400 -0.015 0.000 2.103 192 K HA -0.053 4.267 4.320 0.000 0.000 0.207 192 K C 2.256 178.855 176.600 -0.002 0.000 1.048 192 K CA 1.880 58.156 56.287 -0.019 0.000 0.930 192 K CB -0.860 31.623 32.500 -0.027 0.000 0.716 192 K HN 0.618 nan 8.250 nan 0.000 0.444 193 S N -0.574 115.129 115.700 0.005 0.000 2.453 193 S HA 0.097 4.568 4.470 0.000 0.000 0.231 193 S C 1.489 176.102 174.600 0.023 0.000 1.005 193 S CA 0.678 58.886 58.200 0.013 0.000 0.949 193 S CB -0.119 63.090 63.200 0.015 0.000 0.774 193 S HN 0.544 nan 8.310 nan 0.000 0.510 194 G N 1.420 110.235 108.800 0.025 0.000 2.138 194 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 194 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 194 G C -0.269 174.654 174.900 0.038 0.000 0.998 194 G CA -0.076 45.045 45.100 0.035 0.000 0.668 194 G HN 0.531 nan 8.290 nan 0.000 0.516 195 E N 0.524 120.742 120.200 0.031 0.000 2.316 195 E HA 0.466 4.816 4.350 0.000 0.000 0.275 195 E C 0.324 176.937 176.600 0.022 0.000 1.029 195 E CA -0.471 55.954 56.400 0.041 0.000 0.871 195 E CB 0.909 30.633 29.700 0.040 0.000 1.022 195 E HN 0.120 nan 8.360 nan 0.000 0.418 196 V N 4.025 123.969 119.914 0.050 0.000 2.481 196 V HA 0.356 4.476 4.120 0.000 0.000 0.286 196 V C -0.024 176.014 176.094 -0.094 0.000 1.042 196 V CA -0.329 61.957 62.300 -0.024 0.000 0.928 196 V CB 1.355 33.206 31.823 0.046 0.000 0.986 196 V HN 0.790 nan 8.190 nan 0.000 0.462 197 S N 3.411 118.853 115.700 -0.429 0.000 2.564 197 S HA 0.886 5.356 4.470 0.000 0.000 0.274 197 S C -1.225 172.622 174.600 -1.256 0.000 1.124 197 S CA -0.729 56.874 58.200 -0.996 0.000 0.869 197 S CB 2.063 64.905 63.200 -0.597 0.000 1.105 197 S HN 0.433 nan 8.310 nan 0.000 0.472 198 V N 1.752 120.520 119.914 -1.911 0.000 2.789 198 V HA 0.783 4.904 4.120 0.000 0.000 0.311 198 V C -0.538 175.169 176.094 -0.645 0.000 1.073 198 V CA -0.672 60.941 62.300 -1.145 0.000 0.921 198 V CB 1.622 32.706 31.823 -1.231 0.000 1.009 198 V HN 1.147 nan 8.190 nan 0.000 0.426 199 E N 3.793 123.784 120.200 -0.347 0.000 2.416 199 E HA 0.851 5.201 4.350 0.000 0.000 0.273 199 E C -1.683 174.871 176.600 -0.077 0.000 0.935 199 E CA -0.923 55.382 56.400 -0.159 0.000 0.784 199 E CB 2.943 32.558 29.700 -0.141 0.000 1.301 199 E HN 0.570 nan 8.360 nan 0.000 0.454 200 L N 1.833 123.044 121.223 -0.021 0.000 2.431 200 L HA 0.632 4.973 4.340 0.000 0.000 0.266 200 L C -1.866 175.005 176.870 0.001 0.000 0.978 200 L CA -0.612 54.230 54.840 0.003 0.000 0.822 200 L CB 2.143 44.224 42.059 0.036 0.000 1.310 200 L HN 0.781 nan 8.230 nan 0.000 0.409 201 N N 1.750 120.450 118.700 -0.001 0.000 2.249 201 N HA 0.438 5.178 4.740 0.000 0.000 0.296 201 N C -2.045 173.467 175.510 0.003 0.000 1.051 201 N CA -0.486 52.563 53.050 -0.000 0.000 0.815 201 N CB 1.962 40.445 38.487 -0.007 0.000 1.487 201 N HN 0.562 nan 8.380 nan 0.000 0.475 202 D N 0.432 120.835 120.400 0.004 0.000 2.502 202 D HA 0.227 4.867 4.640 0.000 0.000 0.249 202 D C 0.451 176.752 176.300 0.002 0.000 1.092 202 D CA -0.392 53.611 54.000 0.004 0.000 0.839 202 D CB 1.522 42.326 40.800 0.007 0.000 1.264 202 D HN 0.607 nan 8.370 nan 0.000 0.511 203 T N 0.243 114.797 114.554 0.001 0.000 3.148 203 T HA 0.015 4.366 4.350 0.000 0.000 0.253 203 T C 0.629 175.330 174.700 0.001 0.000 1.134 203 T CA -0.407 61.693 62.100 0.000 0.000 1.051 203 T CB -0.075 68.793 68.868 -0.000 0.000 0.959 203 T HN 0.220 nan 8.240 nan 0.000 0.525 204 D N 2.522 122.923 120.400 0.001 0.000 2.487 204 D HA 0.026 4.666 4.640 0.000 0.000 0.243 204 D C 1.244 177.544 176.300 0.000 0.000 1.154 204 D CA 0.289 54.290 54.000 0.001 0.000 0.876 204 D CB 1.174 41.975 40.800 0.002 0.000 1.161 204 D HN 0.412 nan 8.370 nan 0.000 0.478 205 S N 1.466 117.166 115.700 0.000 0.000 2.558 205 S HA -0.006 4.464 4.470 0.000 0.000 0.217 205 S C 1.009 175.609 174.600 -0.001 0.000 0.975 205 S CA -0.466 57.733 58.200 -0.000 0.000 0.912 205 S CB 0.177 63.377 63.200 -0.001 0.000 0.776 205 S HN 0.297 nan 8.310 nan 0.000 0.526 206 S N 1.214 116.914 115.700 -0.000 0.000 2.474 206 S HA 0.617 5.087 4.470 0.000 0.000 0.276 206 S C 1.159 175.758 174.600 -0.001 0.000 1.227 206 S CA -0.179 58.020 58.200 -0.001 0.000 1.050 206 S CB 0.823 64.023 63.200 -0.001 0.000 0.939 206 S HN 0.478 nan 8.310 nan 0.000 0.490 207 A N 4.986 127.805 122.820 -0.002 0.000 2.067 207 A HA 0.171 4.491 4.320 0.000 0.000 0.219 207 A C 2.223 179.805 177.584 -0.004 0.000 1.158 207 A CA 1.412 53.448 52.037 -0.003 0.000 0.661 207 A CB -0.863 18.135 19.000 -0.003 0.000 0.801 207 A HN 1.104 nan 8.150 nan 0.000 0.452 208 A N -0.454 122.365 122.820 -0.003 0.000 2.015 208 A HA -0.016 4.304 4.320 0.000 0.000 0.219 208 A C 2.166 179.748 177.584 -0.003 0.000 1.163 208 A CA 2.274 54.309 52.037 -0.003 0.000 0.646 208 A CB -0.587 18.411 19.000 -0.002 0.000 0.806 208 A HN 0.772 nan 8.150 nan 0.000 0.448 209 T N -4.203 110.350 114.554 -0.002 0.000 2.986 209 T HA 0.236 4.586 4.350 0.000 0.000 0.264 209 T C 0.603 175.303 174.700 0.000 0.000 0.964 209 T CA 0.044 62.144 62.100 -0.000 0.000 0.895 209 T CB -0.215 68.654 68.868 0.001 0.000 1.163 209 T HN 0.300 nan 8.240 nan 0.000 0.517 210 K N 2.109 122.509 120.400 -0.000 0.000 2.451 210 K HA 0.192 4.513 4.320 0.000 0.000 0.280 210 K C -0.866 175.735 176.600 0.001 0.000 1.020 210 K CA -0.120 56.168 56.287 0.001 0.000 1.008 210 K CB 0.381 32.881 32.500 0.000 0.000 0.917 210 K HN -0.047 nan 8.250 nan 0.000 0.478 211 K N 2.281 122.684 120.400 0.005 0.000 2.172 211 K HA 0.236 4.556 4.320 0.000 0.000 0.276 211 K C -0.504 176.102 176.600 0.010 0.000 1.013 211 K CA -0.320 55.972 56.287 0.008 0.000 0.913 211 K CB 1.829 34.338 32.500 0.016 0.000 1.055 211 K HN 0.752 nan 8.250 nan 0.000 0.461 212 T N -1.351 113.209 114.554 0.010 0.000 2.901 212 T HA 0.909 5.259 4.350 0.000 0.000 0.293 212 T C -0.917 173.798 174.700 0.026 0.000 1.084 212 T CA -1.120 60.989 62.100 0.015 0.000 1.008 212 T CB 2.003 70.875 68.868 0.008 0.000 1.170 212 T HN 0.458 nan 8.240 nan 0.000 0.509 213 A N 0.188 123.033 122.820 0.040 0.000 2.574 213 A HA 0.917 5.237 4.320 0.000 0.000 0.297 213 A C -0.894 176.743 177.584 0.090 0.000 1.062 213 A CA -0.726 51.352 52.037 0.069 0.000 0.686 213 A CB 1.280 20.337 19.000 0.095 0.000 1.285 213 A HN 1.650 nan 8.150 nan 0.000 0.403 214 A N 1.287 124.174 122.820 0.112 0.000 2.350 214 A HA 0.717 5.037 4.320 0.000 0.000 0.324 214 A C -0.875 176.841 177.584 0.219 0.000 1.118 214 A CA -0.392 51.724 52.037 0.131 0.000 0.783 214 A CB 0.920 19.963 19.000 0.072 0.000 1.236 214 A HN 1.319 nan 8.150 nan 0.000 0.457 215 W N 3.355 124.663 121.300 0.013 0.000 2.478 215 W HA 0.436 5.097 4.660 0.001 0.000 0.318 215 W C -1.057 175.473 176.519 0.020 0.000 1.062 215 W CA -0.444 56.909 57.345 0.014 0.000 1.210 215 W CB 1.121 30.572 29.460 -0.015 0.000 1.325 215 W HN 0.820 nan 8.180 nan 0.000 0.496 216 N N 3.130 121.389 118.700 -0.734 0.000 2.518 216 N HA 0.054 4.795 4.740 0.000 0.000 0.254 216 N C 0.820 175.740 175.510 -0.984 0.000 0.979 216 N CA -0.028 52.658 53.050 -0.606 0.000 0.930 216 N CB 1.286 39.569 38.487 -0.341 0.000 1.152 216 N HN 0.389 nan 8.380 nan 0.000 0.505 217 S N 1.933 117.245 115.700 -0.647 0.000 2.461 217 S HA -0.015 4.456 4.470 0.000 0.000 0.228 217 S C 1.939 176.420 174.600 -0.198 0.000 1.005 217 S CA 0.668 58.653 58.200 -0.358 0.000 0.942 217 S CB -0.134 63.089 63.200 0.037 0.000 0.776 217 S HN 0.635 nan 8.310 nan 0.000 0.514 218 G N 2.324 111.015 108.800 -0.183 0.000 2.476 218 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 218 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 218 G C 1.530 176.366 174.900 -0.107 0.000 1.164 218 G CA 1.630 46.665 45.100 -0.109 0.000 0.768 218 G HN 0.749 nan 8.290 nan 0.000 0.560 219 T N -3.712 110.741 114.554 -0.169 0.000 3.044 219 T HA 0.422 4.772 4.350 0.000 0.000 0.260 219 T C 0.975 175.589 174.700 -0.143 0.000 1.019 219 T CA 0.917 62.943 62.100 -0.125 0.000 0.921 219 T CB 0.309 69.111 68.868 -0.111 0.000 1.053 219 T HN 0.590 nan 8.240 nan 0.000 0.533 220 S N 1.007 116.535 115.700 -0.287 0.000 3.711 220 S HA -0.143 4.328 4.470 0.000 0.000 0.374 220 S C -0.148 174.291 174.600 -0.269 0.000 0.969 220 S CA 0.781 58.807 58.200 -0.291 0.000 1.198 220 S CB -1.869 61.429 63.200 0.164 0.000 0.903 220 S HN 0.798 nan 8.310 nan 0.000 0.493 221 T N 2.544 116.727 114.554 -0.619 0.000 2.812 221 T HA 0.569 4.919 4.350 0.000 0.000 0.282 221 T C -0.463 174.187 174.700 -0.083 0.000 0.990 221 T CA -0.497 61.501 62.100 -0.170 0.000 0.960 221 T CB 1.465 70.267 68.868 -0.110 0.000 0.948 221 T HN 0.412 nan 8.240 nan 0.000 0.438 222 L N 3.902 125.365 121.223 0.401 0.000 2.264 222 L HA 0.521 4.861 4.340 0.000 0.000 0.289 222 L C -0.093 176.941 176.870 0.272 0.000 1.044 222 L CA 0.136 55.251 54.840 0.458 0.000 0.807 222 L CB 0.994 43.404 42.059 0.586 0.000 1.192 222 L HN 0.567 nan 8.230 nan 0.000 0.425 223 T N 6.569 121.238 114.554 0.192 0.000 2.749 223 T HA 0.522 4.872 4.350 0.000 0.000 0.287 223 T C 0.095 174.854 174.700 0.098 0.000 0.970 223 T CA -0.141 62.048 62.100 0.148 0.000 0.980 223 T CB 0.386 69.314 68.868 0.100 0.000 0.924 223 T HN 0.379 nan 8.240 nan 0.000 0.456 224 I N 2.833 123.453 120.570 0.084 0.000 2.396 224 I HA 0.352 4.522 4.170 0.000 0.000 0.292 224 I C 0.554 176.652 176.117 -0.032 0.000 0.999 224 I CA -0.443 60.883 61.300 0.043 0.000 1.310 224 I CB 1.372 39.411 38.000 0.065 0.000 1.404 224 I HN 0.457 nan 8.210 nan 0.000 0.496 225 T N 5.313 119.847 114.554 -0.033 0.000 2.841 225 T HA 0.568 4.918 4.350 0.000 0.000 0.283 225 T C -0.596 174.084 174.700 -0.034 0.000 1.000 225 T CA -0.454 61.608 62.100 -0.063 0.000 0.977 225 T CB 2.030 70.861 68.868 -0.063 0.000 0.979 225 T HN 0.210 nan 8.240 nan 0.000 0.446 226 V N 3.879 123.770 119.914 -0.038 0.000 2.531 226 V HA 0.476 4.596 4.120 0.000 0.000 0.301 226 V C 0.393 176.472 176.094 -0.025 0.000 1.034 226 V CA -0.954 61.333 62.300 -0.022 0.000 0.865 226 V CB 1.451 33.267 31.823 -0.011 0.000 0.995 226 V HN 1.015 nan 8.190 nan 0.000 0.424 227 N N 3.432 122.121 118.700 -0.018 0.000 2.740 227 N HA -0.238 4.502 4.740 0.000 0.000 0.248 227 N C 0.548 176.044 175.510 -0.023 0.000 1.062 227 N CA 1.135 54.175 53.050 -0.016 0.000 0.704 227 N CB -0.924 37.555 38.487 -0.012 0.000 0.968 227 N HN 1.021 nan 8.380 nan 0.000 0.547 228 S N -3.093 112.589 115.700 -0.029 0.000 3.228 228 S HA -0.253 4.217 4.470 0.000 0.000 0.282 228 S C -0.308 174.262 174.600 -0.051 0.000 1.286 228 S CA 1.529 59.708 58.200 -0.035 0.000 1.066 228 S CB -1.152 62.033 63.200 -0.024 0.000 1.277 228 S HN 0.811 nan 8.310 nan 0.000 0.661 229 K N 0.835 121.197 120.400 -0.064 0.000 2.371 229 K HA 0.546 4.866 4.320 0.000 0.000 0.251 229 K C -0.625 175.880 176.600 -0.158 0.000 0.934 229 K CA -0.952 55.277 56.287 -0.096 0.000 0.798 229 K CB 1.698 34.159 32.500 -0.065 0.000 1.204 229 K HN 0.003 nan 8.250 nan 0.000 0.427 230 K N 1.051 121.275 120.400 -0.295 0.000 2.401 230 K HA 0.019 4.339 4.320 0.000 0.000 0.278 230 K C 0.666 177.016 176.600 -0.416 0.000 1.018 230 K CA 0.226 56.194 56.287 -0.532 0.000 0.981 230 K CB 0.633 32.424 32.500 -1.181 0.000 0.933 230 K HN 0.827 nan 8.250 nan 0.000 0.477 231 T N -0.356 114.075 114.554 -0.204 0.000 3.056 231 T HA 0.048 4.398 4.350 0.000 0.000 0.243 231 T C 0.065 174.904 174.700 0.231 0.000 0.995 231 T CA -0.133 61.982 62.100 0.024 0.000 1.091 231 T CB 0.131 69.012 68.868 0.021 0.000 0.990 231 T HN 0.644 nan 8.240 nan 0.000 0.464 232 K N 0.319 120.869 120.400 0.250 0.000 2.587 232 K HA 0.586 4.907 4.320 0.000 0.000 0.276 232 K C -2.513 174.278 176.600 0.319 0.000 0.956 232 K CA -0.844 55.639 56.287 0.326 0.000 0.857 232 K CB 1.520 34.113 32.500 0.155 0.000 1.431 232 K HN -0.203 nan 8.250 nan 0.000 0.420 233 D N 1.705 122.262 120.400 0.261 0.000 2.233 233 D HA 0.389 5.030 4.640 0.000 0.000 0.240 233 D C -0.900 175.466 176.300 0.111 0.000 1.074 233 D CA -0.319 53.796 54.000 0.191 0.000 0.838 233 D CB 1.379 42.241 40.800 0.104 0.000 1.124 233 D HN 0.379 nan 8.370 nan 0.000 0.475 234 L N 2.704 124.020 121.223 0.155 0.000 2.276 234 L HA 0.392 4.732 4.340 0.000 0.000 0.286 234 L C -0.667 176.279 176.870 0.127 0.000 1.024 234 L CA -0.840 54.054 54.840 0.090 0.000 0.826 234 L CB 1.510 43.681 42.059 0.186 0.000 1.211 234 L HN 0.023 nan 8.230 nan 0.000 0.422 235 V N 3.947 123.835 119.914 -0.042 0.000 2.394 235 V HA 0.332 4.452 4.120 0.000 0.000 0.282 235 V C -0.413 175.632 176.094 -0.081 0.000 1.031 235 V CA -0.377 61.956 62.300 0.056 0.000 0.881 235 V CB 1.375 33.207 31.823 0.014 0.000 0.982 235 V HN 0.352 nan 8.190 nan 0.000 0.451 236 F N 3.227 123.289 119.950 0.186 0.000 2.303 236 F HA 0.386 4.912 4.527 -0.001 0.000 0.368 236 F C 1.106 176.991 175.800 0.141 0.000 1.105 236 F CA -0.670 57.440 58.000 0.184 0.000 1.153 236 F CB 1.063 40.215 39.000 0.254 0.000 1.362 236 F HN 0.560 nan 8.300 nan 0.000 0.511 237 T N -1.603 113.056 114.554 0.175 0.000 2.899 237 T HA 0.138 4.489 4.350 0.000 0.000 0.295 237 T C 1.346 176.120 174.700 0.123 0.000 1.033 237 T CA -0.183 61.989 62.100 0.119 0.000 1.084 237 T CB 1.332 70.235 68.868 0.057 0.000 0.979 237 T HN 0.574 nan 8.240 nan 0.000 0.532 238 S N 1.215 116.972 115.700 0.095 0.000 2.469 238 S HA -0.088 4.382 4.470 0.000 0.000 0.238 238 S C 1.617 176.253 174.600 0.059 0.000 0.998 238 S CA 0.642 58.889 58.200 0.078 0.000 0.957 238 S CB -0.670 62.565 63.200 0.059 0.000 0.764 238 S HN 0.678 nan 8.310 nan 0.000 0.514 239 S N 2.111 117.841 115.700 0.050 0.000 2.710 239 S HA 0.224 4.694 4.470 0.000 0.000 0.224 239 S C 0.061 174.681 174.600 0.033 0.000 0.948 239 S CA -0.150 58.070 58.200 0.034 0.000 0.949 239 S CB -0.788 62.426 63.200 0.024 0.000 0.778 239 S HN 0.769 nan 8.310 nan 0.000 0.498 240 N N 1.344 120.076 118.700 0.053 0.000 2.735 240 N HA -0.156 4.584 4.740 0.000 0.000 0.248 240 N C -0.112 175.419 175.510 0.035 0.000 1.083 240 N CA 0.976 54.055 53.050 0.049 0.000 0.703 240 N CB -1.709 36.786 38.487 0.014 0.000 1.005 240 N HN 0.597 nan 8.380 nan 0.000 0.550 241 T N -2.632 111.950 114.554 0.048 0.000 2.926 241 T HA 0.823 5.173 4.350 0.000 0.000 0.289 241 T C -0.149 174.555 174.700 0.007 0.000 1.054 241 T CA -0.900 61.227 62.100 0.044 0.000 1.015 241 T CB 2.272 71.158 68.868 0.030 0.000 1.167 241 T HN 0.141 nan 8.240 nan 0.000 0.526 242 I N 1.593 122.147 120.570 -0.026 0.000 2.545 242 I HA 0.527 4.697 4.170 0.000 0.000 0.292 242 I C 0.161 176.181 176.117 -0.162 0.000 1.040 242 I CA -0.803 60.358 61.300 -0.231 0.000 1.068 242 I CB 2.508 40.302 38.000 -0.344 0.000 1.251 242 I HN 1.015 nan 8.210 nan 0.000 0.424 243 T N 2.760 117.203 114.554 -0.185 0.000 2.908 243 T HA 0.819 5.169 4.350 0.000 0.000 0.290 243 T C -0.775 173.857 174.700 -0.112 0.000 1.034 243 T CA -0.720 61.313 62.100 -0.113 0.000 1.010 243 T CB 1.996 70.822 68.868 -0.070 0.000 1.068 243 T HN 0.222 nan 8.240 nan 0.000 0.481 244 V N 2.092 121.961 119.914 -0.076 0.000 2.588 244 V HA 0.611 4.731 4.120 0.000 0.000 0.304 244 V C -0.472 175.599 176.094 -0.038 0.000 1.042 244 V CA -0.769 61.502 62.300 -0.048 0.000 0.877 244 V CB 1.549 33.346 31.823 -0.043 0.000 0.996 244 V HN 1.047 nan 8.190 nan 0.000 0.425 245 Q N 2.602 122.385 119.800 -0.028 0.000 2.347 245 Q HA 0.486 4.827 4.340 0.000 0.000 0.271 245 Q C -1.255 174.721 176.000 -0.040 0.000 1.064 245 Q CA -0.816 54.953 55.803 -0.057 0.000 0.800 245 Q CB 2.267 30.941 28.738 -0.107 0.000 1.304 245 Q HN 0.703 nan 8.270 nan 0.000 0.438 246 Q N 1.807 121.584 119.800 -0.037 0.000 2.260 246 Q HA 0.262 4.603 4.340 0.000 0.000 0.242 246 Q C -0.976 175.002 176.000 -0.036 0.000 0.932 246 Q CA -0.059 55.761 55.803 0.028 0.000 0.891 246 Q CB 0.724 29.482 28.738 0.033 0.000 1.222 246 Q HN 0.537 nan 8.270 nan 0.000 0.453 247 Y N 0.166 120.467 120.300 0.001 0.000 2.316 247 Y HA 0.068 4.618 4.550 -0.000 0.000 0.324 247 Y C 0.731 176.631 175.900 -0.000 0.000 1.267 247 Y CA -0.434 57.666 58.100 0.001 0.000 1.311 247 Y CB 0.707 39.169 38.460 0.003 0.000 1.267 247 Y HN 0.603 nan 8.280 nan 0.000 0.516 248 D N -0.348 120.141 120.400 0.148 0.000 2.354 248 D HA -0.001 4.639 4.640 0.000 0.000 0.238 248 D C 1.057 177.416 176.300 0.097 0.000 1.250 248 D CA 0.733 54.787 54.000 0.090 0.000 0.911 248 D CB 0.915 41.753 40.800 0.063 0.000 1.163 248 D HN 0.564 nan 8.370 nan 0.000 0.456 249 S N 1.422 117.157 115.700 0.058 0.000 2.392 249 S HA -0.340 4.130 4.470 0.000 0.000 0.232 249 S C 1.531 176.155 174.600 0.039 0.000 1.041 249 S CA 1.456 59.681 58.200 0.041 0.000 1.026 249 S CB -0.865 62.351 63.200 0.027 0.000 0.845 249 S HN 0.727 nan 8.310 nan 0.000 0.465 250 N N 2.373 121.101 118.700 0.046 0.000 2.443 250 N HA 0.061 4.801 4.740 0.000 0.000 0.184 250 N C 1.330 176.864 175.510 0.041 0.000 1.037 250 N CA 1.047 54.121 53.050 0.040 0.000 0.896 250 N CB -1.360 37.151 38.487 0.040 0.000 0.959 250 N HN 0.749 nan 8.380 nan 0.000 0.442 251 G N -1.254 107.583 108.800 0.063 0.000 2.179 251 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 251 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 251 G C 0.681 175.607 174.900 0.042 0.000 1.010 251 G CA 1.437 46.539 45.100 0.005 0.000 0.736 251 G HN 0.800 nan 8.290 nan 0.000 0.513 252 T N -3.865 110.803 114.554 0.190 0.000 3.250 252 T HA 0.457 4.808 4.350 0.000 0.000 0.265 252 T C 1.185 176.045 174.700 0.267 0.000 0.973 252 T CA 1.226 63.450 62.100 0.205 0.000 1.040 252 T CB 0.054 68.978 68.868 0.092 0.000 1.167 252 T HN 1.350 nan 8.240 nan 0.000 0.471 253 S N 2.044 117.845 115.700 0.168 0.000 2.554 253 S HA 0.705 5.175 4.470 0.000 0.000 0.278 253 S C -0.243 174.326 174.600 -0.052 0.000 1.242 253 S CA -0.908 57.322 58.200 0.049 0.000 1.051 253 S CB 0.837 64.050 63.200 0.021 0.000 0.986 253 S HN 0.425 nan 8.310 nan 0.000 0.502 254 L N 2.803 123.883 121.223 -0.238 0.000 2.349 254 L HA 0.370 4.710 4.340 0.000 0.000 0.275 254 L C 0.875 177.636 176.870 -0.183 0.000 1.115 254 L CA -0.224 54.376 54.840 -0.400 0.000 0.820 254 L CB 0.567 42.364 42.059 -0.438 0.000 1.135 254 L HN 0.850 nan 8.230 nan 0.000 0.445 255 E N 2.436 122.549 120.200 -0.144 0.000 2.249 255 E HA 0.664 5.014 4.350 0.000 0.000 0.263 255 E C 0.381 176.936 176.600 -0.074 0.000 0.950 255 E CA -0.287 56.067 56.400 -0.077 0.000 0.827 255 E CB 1.683 31.361 29.700 -0.036 0.000 1.220 255 E HN 0.668 nan 8.360 nan 0.000 0.411 256 G N 1.364 110.134 108.800 -0.051 0.000 2.581 256 G HA2 -0.272 3.688 3.960 0.000 0.000 0.291 256 G HA3 -0.272 3.688 3.960 0.000 0.000 0.291 256 G C -0.228 174.639 174.900 -0.055 0.000 1.277 256 G CA 0.365 45.438 45.100 -0.045 0.000 0.959 256 G HN 1.347 nan 8.290 nan 0.000 0.554 257 S N -1.042 114.629 115.700 -0.049 0.000 2.599 257 S HA 0.844 5.314 4.470 0.000 0.000 0.287 257 S C 0.017 174.587 174.600 -0.050 0.000 1.105 257 S CA 0.365 58.535 58.200 -0.050 0.000 0.899 257 S CB 1.861 65.039 63.200 -0.038 0.000 1.100 257 S HN 2.392 nan 8.310 nan 0.000 0.482 258 A N 1.279 124.068 122.820 -0.052 0.000 2.488 258 A HA 0.545 4.865 4.320 0.000 0.000 0.249 258 A C -0.074 177.486 177.584 -0.041 0.000 1.083 258 A CA -0.426 51.581 52.037 -0.050 0.000 0.768 258 A CB -0.229 18.741 19.000 -0.050 0.000 1.017 258 A HN 0.904 nan 8.150 nan 0.000 0.496 259 V N 3.451 123.340 119.914 -0.042 0.000 2.407 259 V HA 0.168 4.288 4.120 0.000 0.000 0.278 259 V C 0.632 176.701 176.094 -0.042 0.000 1.037 259 V CA -0.436 61.842 62.300 -0.038 0.000 0.900 259 V CB 1.277 33.078 31.823 -0.038 0.000 0.983 259 V HN 0.993 nan 8.190 nan 0.000 0.459 260 E N 4.937 125.118 120.200 -0.031 0.000 2.257 260 E HA 0.178 4.528 4.350 0.000 0.000 0.278 260 E C -0.413 176.172 176.600 -0.025 0.000 1.049 260 E CA -0.656 55.730 56.400 -0.024 0.000 0.876 260 E CB 0.624 30.320 29.700 -0.005 0.000 1.035 260 E HN 0.452 nan 8.360 nan 0.000 0.419 261 I N 4.525 125.070 120.570 -0.042 0.000 2.648 261 I HA -0.064 4.106 4.170 0.000 0.000 0.284 261 I C 1.482 177.596 176.117 -0.005 0.000 1.153 261 I CA 0.744 61.993 61.300 -0.085 0.000 1.426 261 I CB 0.823 38.717 38.000 -0.177 0.000 1.381 261 I HN 0.691 nan 8.210 nan 0.000 0.571 262 T N 2.224 116.755 114.554 -0.038 0.000 3.016 262 T HA 0.209 4.560 4.350 0.000 0.000 0.271 262 T C 0.256 174.993 174.700 0.062 0.000 0.968 262 T CA -0.384 61.764 62.100 0.081 0.000 0.891 262 T CB 0.305 69.204 68.868 0.053 0.000 1.149 262 T HN 0.675 nan 8.240 nan 0.000 0.524 263 K N 0.336 120.635 120.400 -0.168 0.000 2.502 263 K HA 0.574 4.894 4.320 0.000 0.000 0.257 263 K C 0.153 176.514 176.600 -0.399 0.000 0.938 263 K CA -1.014 55.171 56.287 -0.171 0.000 0.819 263 K CB 2.000 34.461 32.500 -0.066 0.000 1.333 263 K HN -0.092 nan 8.250 nan 0.000 0.434 264 L N 1.522 122.573 121.223 -0.287 0.000 2.079 264 L HA -0.141 4.199 4.340 0.000 0.000 0.210 264 L C 1.516 178.284 176.870 -0.170 0.000 1.081 264 L CA 2.106 56.792 54.840 -0.257 0.000 0.752 264 L CB -0.663 41.366 42.059 -0.049 0.000 0.896 264 L HN 0.946 nan 8.230 nan 0.000 0.433 265 D N -0.541 119.791 120.400 -0.113 0.000 2.221 265 D HA -0.193 4.447 4.640 0.000 0.000 0.204 265 D C 2.051 178.298 176.300 -0.090 0.000 0.982 265 D CA 1.117 55.071 54.000 -0.077 0.000 0.857 265 D CB 0.110 40.879 40.800 -0.051 0.000 0.934 265 D HN 0.540 nan 8.370 nan 0.000 0.475 266 E N -0.544 119.578 120.200 -0.131 0.000 2.107 266 E HA -0.091 4.259 4.350 0.000 0.000 0.191 266 E C 2.193 178.721 176.600 -0.119 0.000 0.982 266 E CA 0.412 56.740 56.400 -0.120 0.000 0.809 266 E CB 0.108 29.722 29.700 -0.143 0.000 0.756 266 E HN 0.390 nan 8.360 nan 0.000 0.459 267 I N 1.290 121.762 120.570 -0.162 0.000 2.142 267 I HA -0.290 3.880 4.170 0.000 0.000 0.240 267 I C 2.287 178.373 176.117 -0.052 0.000 1.078 267 I CA 1.231 62.465 61.300 -0.110 0.000 1.343 267 I CB -0.223 37.703 38.000 -0.123 0.000 1.046 267 I HN -0.004 nan 8.210 nan 0.000 0.405 268 K N 0.865 121.234 120.400 -0.052 0.000 2.074 268 K HA -0.207 4.113 4.320 0.000 0.000 0.209 268 K C 1.800 178.389 176.600 -0.020 0.000 1.048 268 K CA 1.960 58.232 56.287 -0.025 0.000 0.926 268 K CB -0.413 32.072 32.500 -0.026 0.000 0.713 268 K HN 0.437 nan 8.250 nan 0.000 0.444 269 N N 0.396 119.078 118.700 -0.031 0.000 2.223 269 N HA -0.160 4.581 4.740 0.000 0.000 0.185 269 N C 1.735 177.238 175.510 -0.011 0.000 1.016 269 N CA 0.740 53.777 53.050 -0.021 0.000 0.863 269 N CB -0.096 38.374 38.487 -0.028 0.000 0.983 269 N HN 0.197 nan 8.380 nan 0.000 0.429 270 A N 0.727 123.539 122.820 -0.013 0.000 2.067 270 A HA 0.002 4.323 4.320 0.000 0.000 0.219 270 A C 1.820 179.417 177.584 0.021 0.000 1.158 270 A CA 0.797 52.837 52.037 0.004 0.000 0.661 270 A CB -0.260 18.739 19.000 -0.001 0.000 0.801 270 A HN 0.204 nan 8.150 nan 0.000 0.452 271 L N -0.920 120.313 121.223 0.017 0.000 2.592 271 L HA 0.103 4.444 4.340 0.000 0.000 0.227 271 L C 0.780 177.660 176.870 0.016 0.000 1.127 271 L CA -0.118 54.736 54.840 0.023 0.000 0.884 271 L CB -0.175 41.898 42.059 0.024 0.000 1.065 271 L HN 0.200 nan 8.230 nan 0.000 0.457 272 K N 0.000 120.406 120.400 0.010 0.000 2.780 272 K HA 0.000 4.320 4.320 0.000 0.000 0.191 272 K CA 0.000 56.291 56.287 0.007 0.000 0.838 272 K CB 0.000 32.502 32.500 0.003 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543