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 3d8k_1_D DATA FIRST_RESID 77 DATA SEQUENCE SLRHLYIEEG RTVCASATSR NRRPTSESXX SDDVVVVEGX LRGRPETRVH DATA SEQUENCE AXFDGFQGRH SAXWLAQNVX NYLNDLRDVN EEEITRQFER XDGDLRAANL DATA SEQUENCE PGGSSALIIF VRYEKKPTEA RVVGRQIVPE GXXEFTSVAE ALGGPLXPVV DATA SEQUENCE AXNFRRDPRA AKGIYTIHVA SLGNSRCVLK SGRTAIHLST PHTASSHKER DATA SEQUENCE HRVQAAGGVF TTVNGELLLG GVVPXTRAFG SFDFKKGXXX KLQQDLVSAV DATA SEQUENCE PDVTTFFAYP GDDIVAGTAG AFAHFRSHAA IAAAIALYPV SPETVLDAAK DATA SEQUENCE AXVVNAKRRK XXXNISTFVR HLPESRTRSQ KXLEGTSGEN GEEDFSIDRT DATA SEQUENCE NELTQA 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 77 S HA 0.000 nan 4.470 nan 0.000 0.327 77 S C 0.000 174.608 174.600 0.013 0.000 1.055 77 S CA 0.000 58.207 58.200 0.011 0.000 1.107 77 S CB 0.000 63.206 63.200 0.010 0.000 0.593 78 L N 6.300 127.533 121.223 0.017 0.000 1.165 78 L HA -0.005 4.336 4.340 0.001 0.000 0.605 78 L C -0.017 176.872 176.870 0.032 0.000 1.011 78 L CA 0.414 55.267 54.840 0.020 0.000 1.277 78 L CB -0.749 41.317 42.059 0.013 0.000 2.156 78 L HN 0.917 nan 8.230 nan 0.000 1.078 79 R N 2.445 122.975 120.500 0.051 0.000 2.369 79 R HA 0.311 4.651 4.340 0.001 0.000 0.210 79 R C 0.273 176.662 176.300 0.148 0.000 0.881 79 R CA 0.320 56.464 56.100 0.073 0.000 1.031 79 R CB 0.878 31.213 30.300 0.058 0.000 1.184 79 R HN 0.729 nan 8.270 nan 0.000 0.581 80 H N 0.203 119.275 119.070 0.002 0.000 3.121 80 H HA 0.517 5.074 4.556 0.001 0.000 0.337 80 H C -1.907 173.424 175.328 0.004 0.000 1.198 80 H CA -1.055 54.995 56.048 0.003 0.000 1.274 80 H CB 1.105 30.868 29.762 0.003 0.000 1.954 80 H HN 0.086 nan 8.280 nan 0.000 0.531 81 L N 0.716 121.605 121.223 -0.558 0.000 2.556 81 L HA 0.798 5.138 4.340 0.001 0.000 0.257 81 L C -1.031 175.614 176.870 -0.375 0.000 0.955 81 L CA -0.665 53.951 54.840 -0.374 0.000 0.850 81 L CB 0.045 42.013 42.059 -0.152 0.000 1.398 81 L HN 0.670 nan 8.230 nan 0.000 0.412 82 Y N 0.853 121.017 120.300 -0.227 0.000 2.612 82 Y HA 0.917 5.468 4.550 0.001 0.000 0.334 82 Y C 0.392 176.247 175.900 -0.075 0.000 1.227 82 Y CA -0.605 57.412 58.100 -0.138 0.000 1.356 82 Y CB 1.099 39.509 38.460 -0.083 0.000 1.534 82 Y HN 0.937 nan 8.280 nan 0.000 0.576 83 I N -0.938 119.605 120.570 -0.045 0.000 2.698 83 I HA 0.407 4.577 4.170 0.001 0.000 0.276 83 I C -0.490 175.617 176.117 -0.016 0.000 1.166 83 I CA -0.267 61.017 61.300 -0.026 0.000 1.101 83 I CB 1.339 39.327 38.000 -0.020 0.000 1.305 83 I HN 0.812 nan 8.210 nan 0.000 0.526 84 E N 2.702 122.894 120.200 -0.012 0.000 2.438 84 E HA -0.071 4.280 4.350 0.001 0.000 0.192 84 E C 0.933 177.528 176.600 -0.008 0.000 1.110 84 E CA -0.097 56.298 56.400 -0.009 0.000 0.893 84 E CB 0.304 30.000 29.700 -0.005 0.000 0.990 84 E HN 0.582 nan 8.360 nan 0.000 0.490 85 E N 0.117 120.314 120.200 -0.006 0.000 2.110 85 E HA -0.252 4.098 4.350 0.001 0.000 0.225 85 E C 2.019 178.615 176.600 -0.007 0.000 1.063 85 E CA 1.708 58.107 56.400 -0.002 0.000 0.906 85 E CB -0.745 28.955 29.700 -0.001 0.000 0.795 85 E HN 0.463 nan 8.360 nan 0.000 0.479 86 G N 0.929 109.724 108.800 -0.008 0.000 2.442 86 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 86 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 86 G C 1.674 176.562 174.900 -0.020 0.000 1.141 86 G CA 1.204 46.296 45.100 -0.012 0.000 0.763 86 G HN 0.157 nan 8.290 nan 0.000 0.554 87 R N 0.344 120.833 120.500 -0.020 0.000 2.119 87 R HA -0.115 4.226 4.340 0.001 0.000 0.246 87 R C 2.532 178.807 176.300 -0.041 0.000 1.146 87 R CA 2.312 58.396 56.100 -0.026 0.000 0.962 87 R CB -1.339 28.949 30.300 -0.020 0.000 0.863 87 R HN 0.303 nan 8.270 nan 0.000 0.442 88 T N -1.169 113.359 114.554 -0.044 0.000 3.067 88 T HA 0.085 4.435 4.350 0.001 0.000 0.261 88 T C 1.471 176.110 174.700 -0.100 0.000 1.110 88 T CA 0.831 62.884 62.100 -0.078 0.000 1.113 88 T CB -0.014 68.818 68.868 -0.059 0.000 0.917 88 T HN 0.067 nan 8.240 nan 0.000 0.499 89 V N 1.607 121.486 119.914 -0.059 0.000 2.453 89 V HA -0.094 4.026 4.120 0.001 0.000 0.247 89 V C 2.934 178.995 176.094 -0.056 0.000 1.048 89 V CA 1.640 63.910 62.300 -0.050 0.000 1.049 89 V CB -0.886 30.925 31.823 -0.020 0.000 0.672 89 V HN 0.863 nan 8.190 nan 0.000 0.457 90 C N 0.058 119.328 119.300 -0.051 0.000 2.504 90 C HA 0.394 4.854 4.460 0.001 0.000 0.279 90 C C 2.951 177.906 174.990 -0.059 0.000 1.358 90 C CA 0.001 58.992 59.018 -0.045 0.000 1.747 90 C CB -1.029 26.692 27.740 -0.032 0.000 2.037 90 C HN 0.428 nan 8.230 nan 0.000 0.503 91 A N 1.105 123.880 122.820 -0.074 0.000 1.972 91 A HA -0.107 4.214 4.320 0.001 0.000 0.219 91 A C 2.438 179.955 177.584 -0.112 0.000 1.169 91 A CA 2.168 54.155 52.037 -0.084 0.000 0.635 91 A CB -1.010 17.936 19.000 -0.090 0.000 0.810 91 A HN 0.565 nan 8.150 nan 0.000 0.446 92 S N -0.869 114.740 115.700 -0.151 0.000 2.406 92 S HA 0.111 4.581 4.470 0.001 0.000 0.228 92 S C 1.940 176.482 174.600 -0.096 0.000 1.020 92 S CA 0.892 58.975 58.200 -0.196 0.000 0.965 92 S CB -0.280 62.753 63.200 -0.279 0.000 0.798 92 S HN 0.756 nan 8.310 nan 0.000 0.488 93 A N 0.591 123.372 122.820 -0.065 0.000 2.235 93 A HA 0.051 4.371 4.320 0.001 0.000 0.208 93 A C 1.871 179.439 177.584 -0.026 0.000 1.172 93 A CA 1.459 53.476 52.037 -0.033 0.000 0.786 93 A CB -0.536 18.449 19.000 -0.025 0.000 0.804 93 A HN 0.609 nan 8.150 nan 0.000 0.479 94 T N -5.944 108.588 114.554 -0.037 0.000 3.040 94 T HA 0.276 4.626 4.350 0.001 0.000 0.266 94 T C 0.720 175.406 174.700 -0.023 0.000 1.005 94 T CA 1.056 63.140 62.100 -0.027 0.000 0.906 94 T CB 0.095 68.944 68.868 -0.031 0.000 1.082 94 T HN 1.100 nan 8.240 nan 0.000 0.531 95 S N 1.340 117.024 115.700 -0.028 0.000 3.084 95 S HA -0.211 4.259 4.470 0.001 0.000 0.277 95 S C 0.207 174.796 174.600 -0.019 0.000 1.295 95 S CA 1.211 59.403 58.200 -0.014 0.000 1.170 95 S CB -1.563 61.641 63.200 0.005 0.000 1.412 95 S HN 1.157 nan 8.310 nan 0.000 0.669 96 R N 1.184 121.662 120.500 -0.037 0.000 2.531 96 R HA 0.645 4.986 4.340 0.001 0.000 0.293 96 R C -0.866 175.402 176.300 -0.053 0.000 1.124 96 R CA -0.586 55.492 56.100 -0.036 0.000 0.945 96 R CB 0.704 30.987 30.300 -0.028 0.000 1.195 96 R HN 0.344 nan 8.270 nan 0.000 0.433 97 N N 2.594 121.258 118.700 -0.059 0.000 2.455 97 N HA 0.459 5.200 4.740 0.001 0.000 0.278 97 N C -1.175 174.306 175.510 -0.049 0.000 1.291 97 N CA -1.183 51.829 53.050 -0.065 0.000 0.780 97 N CB 2.604 41.032 38.487 -0.098 0.000 1.520 97 N HN 0.708 nan 8.380 nan 0.000 0.486 98 R N 0.682 121.156 120.500 -0.042 0.000 3.179 98 R HA 0.164 4.504 4.340 0.001 0.000 0.231 98 R C -1.243 175.043 176.300 -0.023 0.000 1.796 98 R CA -0.510 55.570 56.100 -0.033 0.000 1.233 98 R CB 0.519 30.796 30.300 -0.038 0.000 1.545 98 R HN 0.526 nan 8.270 nan 0.000 0.552 99 R N 3.612 124.106 120.500 -0.011 0.000 2.221 99 R HA 0.422 4.763 4.340 0.001 0.000 0.327 99 R C -2.506 173.799 176.300 0.010 0.000 1.033 99 R CA -1.699 54.401 56.100 -0.001 0.000 0.887 99 R CB 1.532 31.837 30.300 0.008 0.000 1.057 99 R HN 0.355 nan 8.270 nan 0.000 0.455 100 P HA 0.325 nan 4.420 nan 0.000 0.290 100 P C -0.976 176.338 177.300 0.024 0.000 1.302 100 P CA -0.576 62.535 63.100 0.019 0.000 0.893 100 P CB 2.115 33.828 31.700 0.021 0.000 1.272 101 T N -1.451 113.122 114.554 0.031 0.000 3.031 101 T HA 0.580 4.930 4.350 0.001 0.000 0.305 101 T C -0.974 173.746 174.700 0.034 0.000 0.985 101 T CA -0.333 61.786 62.100 0.031 0.000 1.008 101 T CB -0.144 68.745 68.868 0.035 0.000 1.005 101 T HN 0.519 nan 8.240 nan 0.000 0.444 102 S N 3.568 119.285 115.700 0.029 0.000 2.599 102 S HA 0.712 5.183 4.470 0.001 0.000 0.287 102 S C -0.642 173.970 174.600 0.021 0.000 1.105 102 S CA -0.999 57.217 58.200 0.028 0.000 0.899 102 S CB 1.851 65.067 63.200 0.027 0.000 1.100 102 S HN 0.668 nan 8.310 nan 0.000 0.482 103 E N 0.956 121.167 120.200 0.018 0.000 2.360 103 E HA 0.526 4.877 4.350 0.001 0.000 0.269 103 E C -0.437 176.169 176.600 0.011 0.000 1.022 103 E CA 0.277 56.685 56.400 0.013 0.000 0.887 103 E CB 1.355 31.061 29.700 0.009 0.000 0.990 103 E HN 0.668 nan 8.360 nan 0.000 0.426 108 D N 1.826 122.228 120.400 0.004 0.000 1.756 108 D HA 0.172 4.812 4.640 0.001 0.000 0.648 108 D C -1.425 174.903 176.300 0.046 0.000 0.769 108 D CA 1.027 55.031 54.000 0.007 0.000 1.133 108 D CB 0.185 40.994 40.800 0.015 0.000 1.444 108 D HN 0.576 nan 8.370 nan 0.000 0.482 109 D N 0.839 121.275 120.400 0.060 0.000 2.268 109 D HA 0.516 5.156 4.640 0.001 0.000 0.249 109 D C 0.278 176.632 176.300 0.090 0.000 1.008 109 D CA -0.940 53.117 54.000 0.096 0.000 0.939 109 D CB 2.091 42.946 40.800 0.092 0.000 1.170 109 D HN -0.013 nan 8.370 nan 0.000 0.468 110 V N -2.221 117.771 119.914 0.130 0.000 3.012 110 V HA 0.780 4.901 4.120 0.001 0.000 0.307 110 V C -1.172 175.000 176.094 0.131 0.000 1.166 110 V CA -0.977 61.392 62.300 0.115 0.000 0.974 110 V CB 1.485 33.375 31.823 0.111 0.000 1.040 110 V HN 0.710 nan 8.190 nan 0.000 0.428 111 V N 4.365 124.324 119.914 0.076 0.000 2.735 111 V HA 0.785 4.906 4.120 0.001 0.000 0.310 111 V C -0.460 175.643 176.094 0.014 0.000 1.061 111 V CA -0.069 62.245 62.300 0.024 0.000 0.913 111 V CB 2.134 33.950 31.823 -0.012 0.000 1.005 111 V HN 2.033 nan 8.190 nan 0.000 0.428 112 V N 7.925 127.826 119.914 -0.021 0.000 2.258 112 V HA 0.286 4.407 4.120 0.001 0.000 0.258 112 V C 1.222 177.270 176.094 -0.076 0.000 1.121 112 V CA 0.856 63.143 62.300 -0.022 0.000 0.942 112 V CB 0.826 32.646 31.823 -0.005 0.000 1.170 112 V HN 1.408 nan 8.190 nan 0.000 0.487 113 V N 4.253 124.147 119.914 -0.033 0.000 2.527 113 V HA -0.058 4.062 4.120 0.001 0.000 0.255 113 V C 0.757 176.913 176.094 0.103 0.000 1.081 113 V CA 2.438 64.732 62.300 -0.010 0.000 1.092 113 V CB -0.517 31.359 31.823 0.087 0.000 0.673 113 V HN 1.072 nan 8.190 nan 0.000 0.470 114 E N -1.931 118.338 120.200 0.115 0.000 2.649 114 E HA 0.521 4.871 4.350 0.001 0.000 0.308 114 E C -0.489 176.136 176.600 0.040 0.000 1.017 114 E CA 0.081 56.590 56.400 0.182 0.000 0.848 114 E CB 0.933 30.831 29.700 0.329 0.000 1.240 114 E HN 0.398 nan 8.360 nan 0.000 0.421 118 R N 1.038 121.551 120.500 0.022 0.000 2.522 118 R HA 0.440 4.781 4.340 0.001 0.000 0.284 118 R C 0.795 177.110 176.300 0.025 0.000 1.032 118 R CA 0.438 56.548 56.100 0.016 0.000 1.049 118 R CB 0.156 30.459 30.300 0.004 0.000 0.956 118 R HN 0.961 nan 8.270 nan 0.000 0.422 119 G N 2.695 111.512 108.800 0.027 0.000 2.159 119 G HA2 -0.331 3.630 3.960 0.001 0.000 0.256 119 G HA3 -0.331 3.630 3.960 0.001 0.000 0.256 119 G C 0.207 175.132 174.900 0.042 0.000 0.977 119 G CA 0.262 45.381 45.100 0.031 0.000 0.652 119 G HN 0.667 nan 8.290 nan 0.000 0.531 120 R N 0.371 120.904 120.500 0.055 0.000 2.835 120 R HA 0.230 4.570 4.340 0.001 0.000 0.290 120 R C -1.261 175.095 176.300 0.093 0.000 1.410 120 R CA -1.021 55.121 56.100 0.071 0.000 1.590 120 R CB 1.222 31.568 30.300 0.077 0.000 1.288 120 R HN 0.248 nan 8.270 nan 0.000 0.637 121 P HA -0.202 nan 4.420 nan 0.000 0.218 121 P C 0.293 177.687 177.300 0.156 0.000 1.146 121 P CA 1.376 64.546 63.100 0.116 0.000 0.820 121 P CB 0.479 32.238 31.700 0.098 0.000 0.778 122 E N -0.541 119.750 120.200 0.152 0.000 2.451 122 E HA 0.141 4.491 4.350 0.001 0.000 0.194 122 E C 0.104 176.827 176.600 0.205 0.000 1.027 122 E CA 0.255 56.772 56.400 0.196 0.000 0.914 122 E CB 0.333 30.141 29.700 0.181 0.000 1.054 122 E HN 0.249 nan 8.360 nan 0.000 0.461 123 T N 0.824 115.485 114.554 0.177 0.000 2.887 123 T HA 0.552 4.902 4.350 0.001 0.000 0.288 123 T C -0.123 174.670 174.700 0.155 0.000 1.021 123 T CA -0.768 61.439 62.100 0.179 0.000 1.000 123 T CB 2.058 71.025 68.868 0.165 0.000 1.034 123 T HN -0.170 nan 8.240 nan 0.000 0.467 124 R N 1.272 121.839 120.500 0.113 0.000 2.584 124 R HA 0.646 4.987 4.340 0.001 0.000 0.276 124 R C -1.580 174.568 176.300 -0.254 0.000 1.046 124 R CA -0.609 55.481 56.100 -0.017 0.000 0.906 124 R CB 2.103 32.425 30.300 0.036 0.000 1.215 124 R HN 0.444 nan 8.270 nan 0.000 0.449 125 V N 3.622 123.297 119.914 -0.399 0.000 2.628 125 V HA 0.534 4.654 4.120 0.001 0.000 0.306 125 V C -0.450 175.185 176.094 -0.766 0.000 1.045 125 V CA -0.760 61.190 62.300 -0.583 0.000 0.905 125 V CB 2.070 33.623 31.823 -0.451 0.000 0.997 125 V HN 0.622 nan 8.190 nan 0.000 0.436 126 H N 2.233 121.104 119.070 -0.331 0.000 2.771 126 H HA 0.888 5.445 4.556 0.001 0.000 0.361 126 H C -0.148 174.898 175.328 -0.470 0.000 1.108 126 H CA -0.242 55.526 56.048 -0.466 0.000 1.201 126 H CB 2.185 31.495 29.762 -0.754 0.000 1.681 126 H HN 0.892 nan 8.280 nan 0.000 0.534 130 D N 2.362 122.921 120.400 0.265 0.000 2.359 130 D HA 0.435 5.075 4.640 0.001 0.000 0.230 130 D C 0.255 176.685 176.300 0.216 0.000 1.118 130 D CA 0.186 54.305 54.000 0.197 0.000 0.844 130 D CB 1.609 42.504 40.800 0.159 0.000 1.059 130 D HN 0.731 nan 8.370 nan 0.000 0.493 131 G N 2.532 111.438 108.800 0.176 0.000 2.403 131 G HA2 0.311 4.271 3.960 0.001 0.000 0.259 131 G HA3 0.311 4.271 3.960 0.001 0.000 0.259 131 G C -0.705 174.312 174.900 0.195 0.000 1.244 131 G CA -0.386 44.811 45.100 0.162 0.000 0.849 131 G HN 0.393 nan 8.290 nan 0.000 0.532 132 F N 2.555 122.541 119.950 0.060 0.000 2.402 132 F HA 0.499 5.027 4.527 0.001 0.000 0.355 132 F C 0.267 176.090 175.800 0.038 0.000 1.123 132 F CA -1.302 56.725 58.000 0.045 0.000 1.021 132 F CB 1.862 40.887 39.000 0.042 0.000 1.160 132 F HN 0.544 nan 8.300 nan 0.000 0.451 133 Q N 4.483 123.893 119.800 -0.650 0.000 2.456 133 Q HA 0.054 4.395 4.340 0.001 0.000 0.325 133 Q C -0.299 175.526 176.000 -0.292 0.000 1.453 133 Q CA 1.217 56.645 55.803 -0.625 0.000 0.848 133 Q CB -1.414 26.679 28.738 -1.074 0.000 1.123 133 Q HN 2.070 nan 8.270 nan 0.000 0.374 134 G N 0.943 109.643 108.800 -0.167 0.000 3.209 134 G HA2 -0.099 3.861 3.960 0.001 0.000 0.686 134 G HA3 -0.099 3.861 3.960 0.001 0.000 0.686 134 G C -0.011 174.823 174.900 -0.109 0.000 1.065 134 G CA 0.026 45.051 45.100 -0.125 0.000 0.812 134 G HN 0.826 nan 8.290 nan 0.000 0.573 135 R N 1.149 121.552 120.500 -0.162 0.000 2.328 135 R HA 0.143 4.483 4.340 0.001 0.000 0.200 135 R C 1.524 177.773 176.300 -0.085 0.000 0.983 135 R CA 1.065 57.105 56.100 -0.099 0.000 1.062 135 R CB -0.108 30.140 30.300 -0.086 0.000 0.956 135 R HN 0.668 nan 8.270 nan 0.000 0.479 136 H N 1.260 120.343 119.070 0.022 0.000 2.352 136 H HA -0.119 4.437 4.556 0.001 0.000 0.299 136 H C 2.077 177.439 175.328 0.057 0.000 1.097 136 H CA 2.098 58.167 56.048 0.035 0.000 1.311 136 H CB -0.078 29.694 29.762 0.018 0.000 1.377 136 H HN 0.510 nan 8.280 nan 0.000 0.504 137 S N 0.812 116.602 115.700 0.151 0.000 2.368 137 S HA 0.054 4.524 4.470 0.001 0.000 0.224 137 S C 1.624 176.273 174.600 0.083 0.000 1.029 137 S CA 0.408 58.668 58.200 0.101 0.000 0.988 137 S CB -0.401 62.841 63.200 0.071 0.000 0.838 137 S HN 0.484 nan 8.310 nan 0.000 0.462 141 L N 1.739 122.848 121.223 -0.190 0.000 1.990 141 L HA -0.206 4.134 4.340 0.001 0.000 0.213 141 L C 2.438 178.805 176.870 -0.838 0.000 1.072 141 L CA 2.927 57.340 54.840 -0.712 0.000 0.755 141 L CB -2.215 39.100 42.059 -1.239 0.000 0.889 141 L HN 0.308 nan 8.230 nan 0.000 0.432 142 A N 0.065 122.474 122.820 -0.686 0.000 1.972 142 A HA -0.199 4.122 4.320 0.001 0.000 0.219 142 A C 1.882 179.384 177.584 -0.136 0.000 1.169 142 A CA 1.442 53.389 52.037 -0.151 0.000 0.635 142 A CB -0.494 18.583 19.000 0.130 0.000 0.810 142 A HN 0.729 nan 8.150 nan 0.000 0.446 143 Q N -1.694 117.965 119.800 -0.236 0.000 2.212 143 Q HA 0.262 4.602 4.340 0.001 0.000 0.213 143 Q C 0.168 175.968 176.000 -0.334 0.000 0.874 143 Q CA 0.056 55.726 55.803 -0.222 0.000 0.965 143 Q CB 0.071 28.702 28.738 -0.178 0.000 1.074 143 Q HN 0.549 nan 8.270 nan 0.000 0.473 144 N N -0.352 118.102 118.700 -0.409 0.000 2.066 144 N HA 0.056 4.796 4.740 0.001 0.000 0.232 144 N C 0.349 175.785 175.510 -0.124 0.000 1.316 144 N CA 0.055 52.854 53.050 -0.418 0.000 0.847 144 N CB 1.269 39.194 38.487 -0.935 0.000 1.165 144 N HN 0.087 nan 8.380 nan 0.000 0.471 148 Y N 1.726 122.006 120.300 -0.035 0.000 2.133 148 Y HA 0.007 4.558 4.550 0.001 0.000 0.287 148 Y C 2.066 178.001 175.900 0.058 0.000 1.134 148 Y CA 0.973 59.080 58.100 0.012 0.000 1.133 148 Y CB -0.110 38.352 38.460 0.004 0.000 0.987 148 Y HN 0.014 nan 8.280 nan 0.000 0.502 149 L N 0.261 121.624 121.223 0.234 0.000 2.042 149 L HA -0.252 4.088 4.340 0.001 0.000 0.210 149 L C 1.828 178.785 176.870 0.146 0.000 1.076 149 L CA 1.508 56.486 54.840 0.230 0.000 0.749 149 L CB -1.268 40.942 42.059 0.252 0.000 0.893 149 L HN 0.281 nan 8.230 nan 0.000 0.432 150 N N -0.118 118.632 118.700 0.083 0.000 2.588 150 N HA -0.153 4.588 4.740 0.001 0.000 0.190 150 N C 0.605 176.133 175.510 0.031 0.000 1.094 150 N CA 0.831 53.907 53.050 0.042 0.000 0.921 150 N CB -0.075 38.414 38.487 0.002 0.000 0.959 150 N HN 0.403 nan 8.380 nan 0.000 0.448 151 D N -0.175 120.253 120.400 0.045 0.000 2.398 151 D HA 0.072 4.713 4.640 0.001 0.000 0.210 151 D C -0.102 176.232 176.300 0.058 0.000 1.094 151 D CA -0.126 53.896 54.000 0.037 0.000 0.839 151 D CB 0.246 41.061 40.800 0.025 0.000 0.963 151 D HN 0.183 nan 8.370 nan 0.000 0.506 152 L N -1.045 120.221 121.223 0.071 0.000 2.290 152 L HA 0.461 4.802 4.340 0.001 0.000 0.284 152 L C 1.349 178.231 176.870 0.020 0.000 1.078 152 L CA -0.510 54.362 54.840 0.053 0.000 0.815 152 L CB 0.844 42.935 42.059 0.054 0.000 1.162 152 L HN -0.324 nan 8.230 nan 0.000 0.435 153 R N 0.839 121.346 120.500 0.012 0.000 2.075 153 R HA 0.018 4.358 4.340 0.001 0.000 0.230 153 R C -0.250 176.039 176.300 -0.019 0.000 1.140 153 R CA 1.469 57.569 56.100 0.001 0.000 0.928 153 R CB -0.134 30.169 30.300 0.004 0.000 0.834 153 R HN 0.777 nan 8.270 nan 0.000 0.429 154 D N -0.442 119.934 120.400 -0.039 0.000 2.575 154 D HA 0.190 4.831 4.640 0.001 0.000 0.236 154 D C -0.906 175.309 176.300 -0.142 0.000 1.075 154 D CA -0.509 53.448 54.000 -0.072 0.000 0.860 154 D CB 2.982 43.750 40.800 -0.053 0.000 1.475 154 D HN -0.222 nan 8.370 nan 0.000 0.474 155 V N 3.916 123.687 119.914 -0.237 0.000 2.276 155 V HA 0.159 4.280 4.120 0.001 0.000 0.249 155 V C 0.081 175.863 176.094 -0.520 0.000 1.160 155 V CA -0.214 61.803 62.300 -0.472 0.000 1.042 155 V CB -1.058 30.385 31.823 -0.633 0.000 1.224 155 V HN 0.455 nan 8.190 nan 0.000 0.496 156 N N 1.863 120.389 118.700 -0.291 0.000 2.732 156 N HA 0.205 4.946 4.740 0.001 0.000 0.259 156 N C 0.751 176.230 175.510 -0.052 0.000 1.402 156 N CA -0.818 52.163 53.050 -0.115 0.000 0.829 156 N CB 1.594 40.059 38.487 -0.038 0.000 1.495 156 N HN 0.247 nan 8.380 nan 0.000 0.511 157 E N 0.538 120.749 120.200 0.019 0.000 2.082 157 E HA -0.370 3.981 4.350 0.001 0.000 0.215 157 E C 1.080 177.677 176.600 -0.005 0.000 1.048 157 E CA 2.292 58.697 56.400 0.008 0.000 0.869 157 E CB -0.102 29.608 29.700 0.017 0.000 0.773 157 E HN 0.741 nan 8.360 nan 0.000 0.466 158 E N -0.082 120.119 120.200 0.002 0.000 2.038 158 E HA -0.281 4.070 4.350 0.001 0.000 0.195 158 E C 2.111 178.725 176.600 0.023 0.000 1.000 158 E CA 1.692 58.098 56.400 0.011 0.000 0.803 158 E CB -0.115 29.593 29.700 0.013 0.000 0.750 158 E HN 0.188 nan 8.360 nan 0.000 0.448 159 E N 0.457 120.662 120.200 0.008 0.000 2.110 159 E HA -0.156 4.194 4.350 0.001 0.000 0.193 159 E C 1.935 178.569 176.600 0.057 0.000 0.988 159 E CA 1.295 57.707 56.400 0.020 0.000 0.804 159 E CB -0.147 29.542 29.700 -0.018 0.000 0.745 159 E HN 0.407 nan 8.360 nan 0.000 0.458 160 I N -0.307 120.283 120.570 0.035 0.000 2.202 160 I HA -0.230 3.941 4.170 0.001 0.000 0.242 160 I C 2.142 178.393 176.117 0.224 0.000 1.091 160 I CA 1.437 62.813 61.300 0.126 0.000 1.368 160 I CB -0.566 37.464 38.000 0.049 0.000 1.058 160 I HN 0.099 nan 8.210 nan 0.000 0.410 161 T N 0.418 115.023 114.554 0.086 0.000 2.759 161 T HA -0.227 4.124 4.350 0.001 0.000 0.269 161 T C 1.942 176.757 174.700 0.193 0.000 1.042 161 T CA 1.486 63.630 62.100 0.074 0.000 1.140 161 T CB -0.309 68.556 68.868 -0.004 0.000 0.864 161 T HN 0.182 nan 8.240 nan 0.000 0.455 162 R N 1.383 121.977 120.500 0.157 0.000 2.112 162 R HA -0.125 4.215 4.340 0.001 0.000 0.242 162 R C 2.406 178.838 176.300 0.221 0.000 1.137 162 R CA 1.663 57.857 56.100 0.157 0.000 0.944 162 R CB -0.515 29.857 30.300 0.120 0.000 0.857 162 R HN 0.277 nan 8.270 nan 0.000 0.435 163 Q N -1.058 118.910 119.800 0.279 0.000 2.230 163 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 163 Q C 2.046 178.217 176.000 0.286 0.000 0.963 163 Q CA 1.051 57.035 55.803 0.302 0.000 0.866 163 Q CB -0.179 28.754 28.738 0.324 0.000 0.931 163 Q HN 0.323 nan 8.270 nan 0.000 0.452 164 F N 1.409 121.478 119.950 0.198 0.000 2.146 164 F HA -0.156 4.371 4.527 0.001 0.000 0.298 164 F C 2.446 178.395 175.800 0.249 0.000 1.096 164 F CA 1.293 59.460 58.000 0.279 0.000 1.275 164 F CB -0.225 38.865 39.000 0.149 0.000 1.008 164 F HN 0.092 nan 8.300 nan 0.000 0.480 165 E N 0.439 120.841 120.200 0.337 0.000 2.085 165 E HA -0.153 4.197 4.350 0.001 0.000 0.194 165 E C 1.197 177.925 176.600 0.213 0.000 0.994 165 E CA 0.885 57.425 56.400 0.233 0.000 0.801 165 E CB -0.022 29.780 29.700 0.171 0.000 0.743 165 E HN 0.136 nan 8.360 nan 0.000 0.453 169 G N 0.629 109.516 108.800 0.146 0.000 2.421 169 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 169 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 169 G C 1.149 176.012 174.900 -0.062 0.000 1.171 169 G CA 1.409 46.523 45.100 0.023 0.000 0.775 169 G HN 0.262 nan 8.290 nan 0.000 0.543 170 D N -0.027 120.390 120.400 0.028 0.000 2.348 170 D HA 0.001 4.642 4.640 0.001 0.000 0.216 170 D C 2.274 178.360 176.300 -0.357 0.000 0.970 170 D CA -0.020 54.005 54.000 0.041 0.000 0.889 170 D CB 0.125 41.182 40.800 0.428 0.000 0.912 170 D HN 0.267 nan 8.370 nan 0.000 0.524 171 L N 0.326 121.225 121.223 -0.541 0.000 2.072 171 L HA -0.082 4.258 4.340 0.001 0.000 0.205 171 L C 2.404 178.938 176.870 -0.560 0.000 1.079 171 L CA 0.889 55.177 54.840 -0.919 0.000 0.752 171 L CB 0.062 41.890 42.059 -0.386 0.000 0.906 171 L HN -0.079 nan 8.230 nan 0.000 0.436 172 R N -0.068 120.086 120.500 -0.576 0.000 2.097 172 R HA -0.194 4.146 4.340 0.001 0.000 0.236 172 R C 2.097 178.124 176.300 -0.454 0.000 1.135 172 R CA 1.641 57.237 56.100 -0.840 0.000 0.934 172 R CB -0.597 29.114 30.300 -0.981 0.000 0.846 172 R HN 0.424 nan 8.270 nan 0.000 0.431 173 A N 0.412 123.034 122.820 -0.330 0.000 2.234 173 A HA -0.009 4.311 4.320 0.001 0.000 0.216 173 A C 1.205 178.677 177.584 -0.186 0.000 1.167 173 A CA 1.455 53.370 52.037 -0.204 0.000 0.698 173 A CB -0.085 18.843 19.000 -0.119 0.000 0.779 173 A HN 0.373 nan 8.150 nan 0.000 0.475 174 A N 1.442 124.091 122.820 -0.285 0.000 3.201 174 A HA 0.384 4.705 4.320 0.001 0.000 0.312 174 A C 0.028 177.448 177.584 -0.274 0.000 1.011 174 A CA -0.675 51.207 52.037 -0.259 0.000 0.987 174 A CB -0.513 18.260 19.000 -0.378 0.000 1.060 174 A HN 0.507 nan 8.150 nan 0.000 0.505 175 N N 1.703 120.287 118.700 -0.194 0.000 2.256 175 N HA 0.031 4.771 4.740 0.001 0.000 0.277 175 N C -0.615 174.838 175.510 -0.094 0.000 1.362 175 N CA 0.984 53.956 53.050 -0.131 0.000 0.861 175 N CB 0.258 38.686 38.487 -0.098 0.000 1.136 175 N HN 0.463 nan 8.380 nan 0.000 0.492 176 L N 1.935 123.126 121.223 -0.052 0.000 2.388 176 L HA 0.562 4.902 4.340 0.001 0.000 0.264 176 L C -1.927 174.966 176.870 0.039 0.000 0.998 176 L CA -2.057 52.769 54.840 -0.023 0.000 0.817 176 L CB 2.099 44.148 42.059 -0.018 0.000 1.338 176 L HN 0.392 nan 8.230 nan 0.000 0.414 177 P HA 0.291 nan 4.420 nan 0.000 0.274 177 P C 0.334 177.651 177.300 0.030 0.000 1.256 177 P CA 0.389 63.512 63.100 0.039 0.000 0.795 177 P CB 0.917 32.629 31.700 0.019 0.000 1.038 178 G N -0.424 108.377 108.800 0.001 0.000 2.547 178 G HA2 0.193 4.153 3.960 0.001 0.000 0.271 178 G HA3 0.193 4.153 3.960 0.001 0.000 0.271 178 G C -0.009 174.951 174.900 0.100 0.000 1.209 178 G CA 0.335 45.423 45.100 -0.019 0.000 0.959 178 G HN 1.078 nan 8.290 nan 0.000 0.563 179 G N -2.527 106.370 108.800 0.163 0.000 2.427 179 G HA2 0.758 4.719 3.960 0.001 0.000 0.306 179 G HA3 0.758 4.719 3.960 0.001 0.000 0.306 179 G C -0.754 174.280 174.900 0.224 0.000 1.280 179 G CA 0.957 46.152 45.100 0.157 0.000 0.837 179 G HN 2.135 nan 8.290 nan 0.000 0.482 180 S N -1.495 114.354 115.700 0.249 0.000 2.550 180 S HA 0.748 5.218 4.470 0.001 0.000 0.270 180 S C -0.480 174.324 174.600 0.341 0.000 1.145 180 S CA -0.174 58.201 58.200 0.292 0.000 0.852 180 S CB 1.658 65.017 63.200 0.266 0.000 1.119 180 S HN 0.948 nan 8.310 nan 0.000 0.465 181 S N 1.352 117.236 115.700 0.307 0.000 2.632 181 S HA 0.856 5.327 4.470 0.001 0.000 0.271 181 S C -0.412 174.419 174.600 0.385 0.000 1.260 181 S CA -0.227 58.133 58.200 0.267 0.000 1.010 181 S CB 1.233 64.538 63.200 0.175 0.000 0.965 181 S HN 1.060 nan 8.310 nan 0.000 0.534 182 A N 1.693 124.713 122.820 0.333 0.000 2.488 182 A HA 0.746 5.066 4.320 0.001 0.000 0.298 182 A C -1.723 175.944 177.584 0.139 0.000 1.044 182 A CA -0.540 51.679 52.037 0.303 0.000 0.693 182 A CB 1.167 20.600 19.000 0.722 0.000 1.272 182 A HN 0.654 nan 8.150 nan 0.000 0.402 183 L N 3.119 124.291 121.223 -0.085 0.000 2.446 183 L HA 0.726 5.066 4.340 0.001 0.000 0.268 183 L C -1.586 175.202 176.870 -0.138 0.000 0.975 183 L CA -0.048 54.766 54.840 -0.043 0.000 0.848 183 L CB 0.998 43.032 42.059 -0.042 0.000 1.225 183 L HN 0.617 nan 8.230 nan 0.000 0.410 184 I N 5.863 126.435 120.570 0.005 0.000 2.474 184 I HA 0.497 4.667 4.170 0.001 0.000 0.294 184 I C -0.662 175.419 176.117 -0.061 0.000 1.005 184 I CA -0.620 60.625 61.300 -0.092 0.000 1.113 184 I CB 1.972 39.987 38.000 0.024 0.000 1.289 184 I HN 0.487 nan 8.210 nan 0.000 0.436 185 I N 5.673 126.116 120.570 -0.212 0.000 2.436 185 I HA 0.380 4.551 4.170 0.001 0.000 0.289 185 I C -1.163 174.821 176.117 -0.223 0.000 1.010 185 I CA -0.435 60.840 61.300 -0.042 0.000 1.098 185 I CB 1.657 39.708 38.000 0.086 0.000 1.266 185 I HN 0.331 nan 8.210 nan 0.000 0.434 186 F N 5.583 125.604 119.950 0.119 0.000 2.402 186 F HA 0.498 5.025 4.527 0.001 0.000 0.355 186 F C -0.105 175.786 175.800 0.152 0.000 1.123 186 F CA -0.962 57.092 58.000 0.089 0.000 1.021 186 F CB 1.707 40.771 39.000 0.105 0.000 1.160 186 F HN 0.013 nan 8.300 nan 0.000 0.451 187 V N 4.692 124.758 119.914 0.254 0.000 2.357 187 V HA 0.515 4.635 4.120 0.001 0.000 0.284 187 V C -0.204 176.061 176.094 0.285 0.000 1.018 187 V CA -0.759 61.702 62.300 0.268 0.000 0.841 187 V CB 1.452 33.405 31.823 0.216 0.000 0.991 187 V HN 0.631 nan 8.190 nan 0.000 0.437 188 R N 3.724 124.422 120.500 0.330 0.000 2.494 188 R HA 0.336 4.677 4.340 0.001 0.000 0.305 188 R C -1.680 174.854 176.300 0.389 0.000 0.959 188 R CA -0.730 55.556 56.100 0.311 0.000 0.864 188 R CB 1.625 32.062 30.300 0.229 0.000 1.159 188 R HN 0.653 nan 8.270 nan 0.000 0.446 189 Y N 3.667 124.099 120.300 0.219 0.000 2.404 189 Y HA 0.209 4.759 4.550 0.001 0.000 0.344 189 Y C -0.505 175.375 175.900 -0.032 0.000 0.995 189 Y CA -0.390 57.758 58.100 0.080 0.000 1.201 189 Y CB 0.898 39.430 38.460 0.120 0.000 1.151 189 Y HN 0.428 nan 8.280 nan 0.000 0.517 190 E N 7.206 127.177 120.200 -0.383 0.000 2.028 190 E HA 0.072 4.423 4.350 0.001 0.000 0.266 190 E C 0.496 176.667 176.600 -0.715 0.000 0.962 190 E CA -0.284 55.855 56.400 -0.435 0.000 0.784 190 E CB 0.876 30.417 29.700 -0.265 0.000 1.114 190 E HN 0.822 nan 8.360 nan 0.000 0.414 191 K N 1.215 121.120 120.400 -0.825 0.000 2.362 191 K HA -0.083 4.238 4.320 0.001 0.000 0.200 191 K C 0.739 177.150 176.600 -0.314 0.000 1.046 191 K CA 0.728 56.609 56.287 -0.676 0.000 0.952 191 K CB 0.260 32.485 32.500 -0.458 0.000 0.753 191 K HN -0.145 nan 8.250 nan 0.000 0.466 192 K N 1.623 121.874 120.400 -0.248 0.000 2.803 192 K HA 0.332 4.652 4.320 0.001 0.000 0.229 192 K C -2.998 173.535 176.600 -0.113 0.000 1.084 192 K CA -2.321 53.883 56.287 -0.137 0.000 1.063 192 K CB 1.165 33.611 32.500 -0.090 0.000 1.254 192 K HN -0.159 nan 8.250 nan 0.000 0.551 193 P HA 0.267 nan 4.420 nan 0.000 0.272 193 P C -0.127 177.199 177.300 0.044 0.000 1.254 193 P CA -0.298 62.746 63.100 -0.094 0.000 0.795 193 P CB 0.919 32.501 31.700 -0.197 0.000 1.022 194 T N -2.888 111.754 114.554 0.147 0.000 2.232 194 T HA 0.396 4.746 4.350 0.001 0.000 0.164 194 T C -0.704 174.089 174.700 0.154 0.000 0.764 194 T CA -0.569 61.602 62.100 0.119 0.000 0.938 194 T CB 0.052 68.950 68.868 0.050 0.000 2.863 194 T HN 0.544 nan 8.240 nan 0.000 0.384 195 E N 0.379 120.622 120.200 0.073 0.000 2.304 195 E HA 0.712 5.062 4.350 0.001 0.000 0.277 195 E C -1.439 175.125 176.600 -0.060 0.000 0.898 195 E CA -1.440 54.910 56.400 -0.084 0.000 0.764 195 E CB 2.027 31.658 29.700 -0.115 0.000 1.216 195 E HN 0.835 nan 8.360 nan 0.000 0.419 196 A N 2.869 125.603 122.820 -0.143 0.000 2.515 196 A HA 0.632 4.952 4.320 0.001 0.000 0.298 196 A C -0.869 176.611 177.584 -0.174 0.000 1.059 196 A CA -0.973 51.010 52.037 -0.090 0.000 0.698 196 A CB 1.547 20.559 19.000 0.021 0.000 1.289 196 A HN 0.553 nan 8.150 nan 0.000 0.404 197 R N 0.786 121.197 120.500 -0.148 0.000 2.296 197 R HA 0.405 4.746 4.340 0.001 0.000 0.323 197 R C -0.125 176.052 176.300 -0.206 0.000 1.067 197 R CA 0.082 56.077 56.100 -0.174 0.000 0.946 197 R CB 0.714 30.919 30.300 -0.158 0.000 0.991 197 R HN 0.794 nan 8.270 nan 0.000 0.448 198 V N 0.538 120.342 119.914 -0.184 0.000 3.126 198 V HA 0.706 4.826 4.120 0.001 0.000 0.314 198 V C -0.927 175.095 176.094 -0.120 0.000 1.138 198 V CA -0.816 61.397 62.300 -0.145 0.000 1.034 198 V CB 2.374 34.211 31.823 0.023 0.000 1.075 198 V HN 0.381 nan 8.190 nan 0.000 0.442 199 V N 3.171 123.038 119.914 -0.078 0.000 2.462 199 V HA 0.792 4.912 4.120 0.001 0.000 0.288 199 V C 0.502 176.660 176.094 0.108 0.000 1.020 199 V CA 1.090 63.395 62.300 0.007 0.000 0.857 199 V CB 0.378 32.210 31.823 0.015 0.000 1.013 199 V HN 2.683 nan 8.190 nan 0.000 0.431 200 G N 6.782 115.664 108.800 0.137 0.000 2.550 200 G HA2 -0.333 3.628 3.960 0.001 0.000 0.277 200 G HA3 -0.333 3.628 3.960 0.001 0.000 0.277 200 G C 0.395 175.438 174.900 0.238 0.000 1.190 200 G CA 0.664 45.865 45.100 0.169 0.000 0.971 200 G HN 1.118 nan 8.290 nan 0.000 0.559 201 R N 0.933 121.531 120.500 0.163 0.000 2.310 201 R HA 0.312 4.652 4.340 0.001 0.000 0.202 201 R C 1.279 177.692 176.300 0.188 0.000 0.933 201 R CA 1.051 57.117 56.100 -0.057 0.000 1.054 201 R CB -0.080 30.071 30.300 -0.249 0.000 0.985 201 R HN 0.600 nan 8.270 nan 0.000 0.489 202 Q N 0.275 120.185 119.800 0.183 0.000 2.243 202 Q HA 0.333 4.674 4.340 0.001 0.000 0.252 202 Q C -0.815 175.098 176.000 -0.146 0.000 0.909 202 Q CA -0.463 55.190 55.803 -0.250 0.000 0.922 202 Q CB 1.020 29.556 28.738 -0.336 0.000 1.215 202 Q HN 0.166 nan 8.270 nan 0.000 0.427 203 I N 3.199 123.639 120.570 -0.218 0.000 2.396 203 I HA 0.250 4.420 4.170 0.001 0.000 0.292 203 I C -0.494 175.412 176.117 -0.352 0.000 0.999 203 I CA -0.950 60.240 61.300 -0.183 0.000 1.310 203 I CB 1.604 39.558 38.000 -0.076 0.000 1.404 203 I HN 0.333 nan 8.210 nan 0.000 0.496 204 V N 7.434 127.079 119.914 -0.448 0.000 2.407 204 V HA 0.262 4.382 4.120 0.001 0.000 0.278 204 V C -1.807 174.173 176.094 -0.190 0.000 1.037 204 V CA -1.551 60.433 62.300 -0.527 0.000 0.900 204 V CB 0.963 32.400 31.823 -0.642 0.000 0.983 204 V HN 0.645 nan 8.190 nan 0.000 0.459 205 P HA 0.087 nan 4.420 nan 0.000 0.268 205 P C -0.330 176.958 177.300 -0.019 0.000 1.205 205 P CA -0.236 62.856 63.100 -0.014 0.000 0.771 205 P CB 0.823 32.544 31.700 0.035 0.000 0.858 206 E N 1.508 121.699 120.200 -0.016 0.000 2.493 206 E HA 0.369 4.719 4.350 0.001 0.000 0.255 206 E C 0.706 177.303 176.600 -0.004 0.000 0.999 206 E CA 1.361 57.751 56.400 -0.017 0.000 0.934 206 E CB -0.530 29.163 29.700 -0.011 0.000 0.940 206 E HN 0.803 nan 8.360 nan 0.000 0.473 211 F N 1.905 121.849 119.950 -0.011 0.000 2.495 211 F HA 0.319 4.846 4.527 0.001 0.000 0.365 211 F C 0.130 175.926 175.800 -0.006 0.000 1.090 211 F CA 0.734 58.725 58.000 -0.015 0.000 1.235 211 F CB 0.819 39.805 39.000 -0.024 0.000 1.119 211 F HN 0.072 nan 8.300 nan 0.000 0.562 212 T N 5.173 119.267 114.554 -0.767 0.000 2.892 212 T HA 0.206 4.556 4.350 0.001 0.000 0.311 212 T C -0.467 173.722 174.700 -0.853 0.000 1.033 212 T CA -0.714 61.078 62.100 -0.513 0.000 0.991 212 T CB 0.747 69.450 68.868 -0.276 0.000 0.981 212 T HN 0.712 nan 8.240 nan 0.000 0.457 213 S N 2.681 118.064 115.700 -0.529 0.000 2.573 213 S HA 0.157 4.627 4.470 0.001 0.000 0.277 213 S C 1.629 176.166 174.600 -0.105 0.000 1.346 213 S CA -0.622 57.438 58.200 -0.233 0.000 1.034 213 S CB 0.618 63.937 63.200 0.199 0.000 0.879 213 S HN 0.353 nan 8.310 nan 0.000 0.528 214 V N 3.147 123.085 119.914 0.040 0.000 2.343 214 V HA -0.135 3.986 4.120 0.001 0.000 0.247 214 V C 2.992 179.137 176.094 0.085 0.000 1.051 214 V CA 2.240 64.600 62.300 0.100 0.000 1.036 214 V CB -1.859 30.139 31.823 0.292 0.000 0.654 214 V HN 1.035 nan 8.190 nan 0.000 0.451 215 A N -0.080 122.825 122.820 0.141 0.000 1.883 215 A HA -0.314 4.006 4.320 0.001 0.000 0.217 215 A C 2.328 179.955 177.584 0.072 0.000 1.186 215 A CA 2.210 54.319 52.037 0.120 0.000 0.624 215 A CB -0.592 18.494 19.000 0.145 0.000 0.822 215 A HN 0.655 nan 8.150 nan 0.000 0.444 216 E N -0.098 120.136 120.200 0.057 0.000 2.110 216 E HA -0.112 4.239 4.350 0.001 0.000 0.193 216 E C 2.060 178.663 176.600 0.005 0.000 0.988 216 E CA 1.039 57.456 56.400 0.030 0.000 0.804 216 E CB -0.279 29.433 29.700 0.020 0.000 0.745 216 E HN 0.516 nan 8.360 nan 0.000 0.458 217 A N 0.735 123.547 122.820 -0.014 0.000 1.972 217 A HA -0.120 4.200 4.320 0.001 0.000 0.219 217 A C 1.997 179.565 177.584 -0.026 0.000 1.169 217 A CA 0.891 52.907 52.037 -0.035 0.000 0.635 217 A CB -0.303 18.669 19.000 -0.047 0.000 0.810 217 A HN 0.326 nan 8.150 nan 0.000 0.446 218 L N -1.794 119.422 121.223 -0.012 0.000 2.554 218 L HA 0.264 4.605 4.340 0.001 0.000 0.226 218 L C 1.647 178.605 176.870 0.147 0.000 1.137 218 L CA 1.370 56.227 54.840 0.029 0.000 0.863 218 L CB 0.158 42.149 42.059 -0.113 0.000 0.985 218 L HN 0.613 nan 8.230 nan 0.000 0.451 219 G N -2.363 106.474 108.800 0.062 0.000 2.227 219 G HA2 -0.146 3.815 3.960 0.001 0.000 0.168 219 G HA3 -0.146 3.815 3.960 0.001 0.000 0.168 219 G C 0.711 175.632 174.900 0.035 0.000 1.006 219 G CA -0.289 44.832 45.100 0.035 0.000 0.684 219 G HN 0.625 nan 8.290 nan 0.000 0.489 220 G N 0.539 109.370 108.800 0.052 0.000 2.599 220 G HA2 0.631 4.591 3.960 0.001 0.000 0.264 220 G HA3 0.631 4.591 3.960 0.001 0.000 0.264 220 G C -1.656 173.270 174.900 0.043 0.000 1.200 220 G CA -0.488 44.644 45.100 0.055 0.000 0.896 220 G HN 0.243 nan 8.290 nan 0.000 0.536 221 P HA 0.242 nan 4.420 nan 0.000 0.274 221 P C -0.115 177.214 177.300 0.048 0.000 1.231 221 P CA -0.563 62.560 63.100 0.038 0.000 0.790 221 P CB 1.361 33.082 31.700 0.036 0.000 0.951 225 V N 1.534 121.447 119.914 -0.001 0.000 2.555 225 V HA 0.550 4.670 4.120 0.001 0.000 0.286 225 V C 0.308 176.370 176.094 -0.053 0.000 1.044 225 V CA -0.196 62.074 62.300 -0.050 0.000 1.026 225 V CB 1.324 33.102 31.823 -0.074 0.000 0.981 225 V HN 0.530 nan 8.190 nan 0.000 0.480 226 V N 3.960 123.832 119.914 -0.070 0.000 2.760 226 V HA 0.958 5.078 4.120 0.001 0.000 0.309 226 V C 0.105 176.133 176.094 -0.109 0.000 1.077 226 V CA -0.231 62.026 62.300 -0.071 0.000 0.910 226 V CB 1.689 33.484 31.823 -0.046 0.000 1.008 226 V HN 1.121 nan 8.190 nan 0.000 0.424 230 F N 1.593 121.492 119.950 -0.086 0.000 2.604 230 F HA 0.097 4.624 4.527 0.001 0.000 0.298 230 F C 2.287 178.070 175.800 -0.028 0.000 1.131 230 F CA 0.161 58.129 58.000 -0.054 0.000 1.457 230 F CB 0.151 39.099 39.000 -0.087 0.000 1.095 230 F HN 0.269 nan 8.300 nan 0.000 0.574 231 R N 0.642 121.201 120.500 0.098 0.000 2.168 231 R HA -0.212 4.128 4.340 0.001 0.000 0.242 231 R C 1.846 178.174 176.300 0.047 0.000 1.123 231 R CA 1.638 57.772 56.100 0.055 0.000 0.928 231 R CB -0.853 29.454 30.300 0.012 0.000 0.873 231 R HN 0.153 nan 8.270 nan 0.000 0.434 232 R N 0.667 121.185 120.500 0.030 0.000 2.397 232 R HA 0.109 4.449 4.340 0.001 0.000 0.241 232 R C -0.422 175.899 176.300 0.035 0.000 0.914 232 R CA -0.174 55.942 56.100 0.026 0.000 1.071 232 R CB -0.007 30.298 30.300 0.008 0.000 1.116 232 R HN 0.199 nan 8.270 nan 0.000 0.524 233 D N 1.360 121.795 120.400 0.058 0.000 2.434 233 D HA -0.026 4.615 4.640 0.001 0.000 0.252 233 D C -1.339 175.004 176.300 0.072 0.000 1.185 233 D CA -1.398 52.645 54.000 0.072 0.000 0.886 233 D CB 1.423 42.300 40.800 0.128 0.000 1.148 233 D HN 0.031 nan 8.370 nan 0.000 0.483 234 P HA -0.185 nan 4.420 nan 0.000 0.215 234 P C 1.090 178.383 177.300 -0.012 0.000 1.153 234 P CA 1.072 64.177 63.100 0.009 0.000 0.853 234 P CB 0.265 31.959 31.700 -0.010 0.000 0.788 235 R N 0.583 121.039 120.500 -0.074 0.000 2.117 235 R HA -0.075 4.266 4.340 0.001 0.000 0.243 235 R C 2.250 178.519 176.300 -0.052 0.000 1.143 235 R CA 1.721 57.655 56.100 -0.276 0.000 0.968 235 R CB -1.119 28.767 30.300 -0.690 0.000 0.863 235 R HN 0.196 nan 8.270 nan 0.000 0.444 236 A N 0.331 123.259 122.820 0.179 0.000 2.379 236 A HA 0.432 4.753 4.320 0.001 0.000 0.236 236 A C 1.904 179.559 177.584 0.118 0.000 1.272 236 A CA 0.413 52.607 52.037 0.261 0.000 0.886 236 A CB -0.097 19.100 19.000 0.328 0.000 0.962 236 A HN 0.318 nan 8.150 nan 0.000 0.504 237 A N 0.928 123.794 122.820 0.077 0.000 1.865 237 A HA -0.160 4.160 4.320 0.001 0.000 0.217 237 A C 1.933 179.541 177.584 0.040 0.000 1.191 237 A CA 1.695 53.760 52.037 0.047 0.000 0.623 237 A CB -0.348 18.672 19.000 0.033 0.000 0.826 237 A HN 0.418 nan 8.150 nan 0.000 0.444 238 K N -0.791 119.643 120.400 0.056 0.000 2.525 238 K HA 0.251 4.571 4.320 0.001 0.000 0.192 238 K C 0.636 177.273 176.600 0.063 0.000 1.029 238 K CA 0.434 56.763 56.287 0.070 0.000 1.029 238 K CB -0.364 32.190 32.500 0.091 0.000 0.814 238 K HN 0.740 nan 8.250 nan 0.000 0.503 239 G N 1.403 110.210 108.800 0.011 0.000 2.603 239 G HA2 -0.153 3.807 3.960 0.001 0.000 0.686 239 G HA3 -0.153 3.807 3.960 0.001 0.000 0.686 239 G C -0.677 174.164 174.900 -0.098 0.000 1.286 239 G CA -0.480 44.554 45.100 -0.109 0.000 0.871 239 G HN 0.217 nan 8.290 nan 0.000 0.568 240 I N -3.061 117.361 120.570 -0.245 0.000 3.108 240 I HA 0.894 5.064 4.170 0.001 0.000 0.312 240 I C -1.247 174.700 176.117 -0.283 0.000 1.095 240 I CA -1.670 59.499 61.300 -0.218 0.000 1.000 240 I CB 2.393 40.221 38.000 -0.287 0.000 1.229 240 I HN 0.503 nan 8.210 nan 0.000 0.454 241 Y N 0.779 121.121 120.300 0.069 0.000 2.326 241 Y HA 0.453 5.003 4.550 0.001 0.000 0.331 241 Y C -0.056 175.892 175.900 0.081 0.000 0.962 241 Y CA -0.650 57.520 58.100 0.116 0.000 1.167 241 Y CB 2.087 40.617 38.460 0.116 0.000 1.148 241 Y HN 0.488 nan 8.280 nan 0.000 0.463 242 T N 5.566 120.261 114.554 0.235 0.000 2.817 242 T HA 0.579 4.929 4.350 0.001 0.000 0.293 242 T C -0.098 174.754 174.700 0.252 0.000 0.964 242 T CA -0.286 61.929 62.100 0.192 0.000 1.085 242 T CB 0.177 69.135 68.868 0.151 0.000 0.921 242 T HN 0.362 nan 8.240 nan 0.000 0.502 243 I N 3.194 123.883 120.570 0.198 0.000 2.436 243 I HA 0.357 4.527 4.170 0.001 0.000 0.289 243 I C -0.533 175.676 176.117 0.155 0.000 1.010 243 I CA -0.910 60.533 61.300 0.237 0.000 1.098 243 I CB 1.561 39.685 38.000 0.206 0.000 1.266 243 I HN 0.605 nan 8.210 nan 0.000 0.434 244 H N 4.382 123.622 119.070 0.284 0.000 2.466 244 H HA 0.576 5.133 4.556 0.001 0.000 0.338 244 H C -0.841 174.697 175.328 0.350 0.000 1.091 244 H CA -0.486 55.724 56.048 0.270 0.000 1.207 244 H CB 2.054 31.905 29.762 0.149 0.000 1.466 244 H HN 0.211 nan 8.280 nan 0.000 0.493 245 V N 2.389 122.517 119.914 0.355 0.000 2.407 245 V HA 0.551 4.671 4.120 0.001 0.000 0.291 245 V C -0.146 176.081 176.094 0.220 0.000 1.018 245 V CA -0.937 61.531 62.300 0.281 0.000 0.842 245 V CB 1.378 33.327 31.823 0.210 0.000 0.996 245 V HN 0.939 nan 8.190 nan 0.000 0.426 246 A N 3.518 126.482 122.820 0.240 0.000 2.260 246 A HA 0.734 5.055 4.320 0.001 0.000 0.312 246 A C 0.120 177.742 177.584 0.064 0.000 1.321 246 A CA -0.210 51.896 52.037 0.114 0.000 0.928 246 A CB 0.842 20.004 19.000 0.269 0.000 1.158 246 A HN 0.729 nan 8.150 nan 0.000 0.542 247 S N 2.073 117.745 115.700 -0.046 0.000 2.519 247 S HA 0.654 5.124 4.470 0.001 0.000 0.309 247 S C -1.292 173.264 174.600 -0.073 0.000 1.100 247 S CA -0.437 57.753 58.200 -0.017 0.000 1.059 247 S CB 0.813 64.004 63.200 -0.015 0.000 1.008 247 S HN 0.912 nan 8.310 nan 0.000 0.478 248 L N 5.537 126.781 121.223 0.034 0.000 2.485 248 L HA 0.801 5.142 4.340 0.001 0.000 0.260 248 L C 0.173 177.078 176.870 0.059 0.000 0.998 248 L CA 1.138 55.988 54.840 0.017 0.000 0.883 248 L CB 0.607 42.722 42.059 0.092 0.000 1.196 248 L HN 1.005 nan 8.230 nan 0.000 0.443 249 G N 3.633 112.449 108.800 0.026 0.000 2.295 249 G HA2 -0.123 3.837 3.960 0.001 0.000 0.195 249 G HA3 -0.123 3.837 3.960 0.001 0.000 0.195 249 G C -0.331 174.594 174.900 0.042 0.000 1.269 249 G CA -0.035 45.090 45.100 0.043 0.000 1.170 249 G HN 0.876 nan 8.290 nan 0.000 0.511 250 N N -0.060 118.665 118.700 0.042 0.000 2.235 250 N HA 0.287 5.027 4.740 0.001 0.000 0.231 250 N C 0.424 175.956 175.510 0.036 0.000 1.177 250 N CA 0.694 53.761 53.050 0.028 0.000 0.874 250 N CB 1.000 39.503 38.487 0.027 0.000 1.097 250 N HN 0.606 nan 8.380 nan 0.000 0.518 251 S N 0.805 116.535 115.700 0.051 0.000 2.580 251 S HA 0.337 4.807 4.470 0.001 0.000 0.274 251 S C 0.008 174.610 174.600 0.003 0.000 1.329 251 S CA -0.452 57.790 58.200 0.071 0.000 1.036 251 S CB 0.867 64.109 63.200 0.070 0.000 0.919 251 S HN 0.239 nan 8.310 nan 0.000 0.515 252 R N 1.518 122.005 120.500 -0.022 0.000 2.637 252 R HA 0.553 4.894 4.340 0.001 0.000 0.291 252 R C -1.203 175.005 176.300 -0.152 0.000 0.963 252 R CA -0.621 55.326 56.100 -0.255 0.000 0.901 252 R CB 1.556 31.339 30.300 -0.860 0.000 1.160 252 R HN 0.578 nan 8.270 nan 0.000 0.457 253 C N 3.019 122.239 119.300 -0.135 0.000 2.441 253 C HA 0.721 5.182 4.460 0.001 0.000 0.318 253 C C -0.685 174.222 174.990 -0.138 0.000 1.222 253 C CA -0.295 58.684 59.018 -0.065 0.000 1.474 253 C CB 1.024 28.755 27.740 -0.016 0.000 2.125 253 C HN 0.597 nan 8.230 nan 0.000 0.479 254 V N 5.854 125.683 119.914 -0.141 0.000 2.925 254 V HA 0.552 4.672 4.120 0.001 0.000 0.311 254 V C -0.882 175.083 176.094 -0.215 0.000 1.104 254 V CA -0.617 61.541 62.300 -0.236 0.000 0.954 254 V CB 1.994 33.648 31.823 -0.281 0.000 1.022 254 V HN 0.752 nan 8.190 nan 0.000 0.427 255 L N 4.620 125.679 121.223 -0.273 0.000 2.280 255 L HA 0.518 4.859 4.340 0.001 0.000 0.287 255 L C -0.066 176.691 176.870 -0.188 0.000 1.023 255 L CA 0.072 54.776 54.840 -0.227 0.000 0.819 255 L CB 0.953 42.851 42.059 -0.268 0.000 1.212 255 L HN 0.631 nan 8.230 nan 0.000 0.420 256 K N 3.451 123.761 120.400 -0.151 0.000 2.248 256 K HA 0.365 4.685 4.320 0.001 0.000 0.281 256 K C -0.842 175.699 176.600 -0.099 0.000 1.054 256 K CA -0.094 56.125 56.287 -0.114 0.000 0.903 256 K CB 0.973 33.420 32.500 -0.088 0.000 1.077 256 K HN 0.591 nan 8.250 nan 0.000 0.474 257 S N 3.458 119.116 115.700 -0.070 0.000 2.542 257 S HA 0.476 4.946 4.470 0.001 0.000 0.245 257 S C 0.089 174.678 174.600 -0.018 0.000 1.325 257 S CA 0.382 58.560 58.200 -0.036 0.000 1.176 257 S CB 0.237 63.431 63.200 -0.011 0.000 1.045 257 S HN 1.085 nan 8.310 nan 0.000 0.481 258 G N 4.728 113.518 108.800 -0.016 0.000 2.527 258 G HA2 -0.242 3.719 3.960 0.001 0.000 0.268 258 G HA3 -0.242 3.719 3.960 0.001 0.000 0.268 258 G C 0.110 175.004 174.900 -0.010 0.000 1.175 258 G CA -0.191 44.906 45.100 -0.005 0.000 0.962 258 G HN 0.625 nan 8.290 nan 0.000 0.560 259 R N 1.909 122.405 120.500 -0.007 0.000 2.555 259 R HA 0.235 4.575 4.340 0.001 0.000 0.272 259 R C 0.622 176.915 176.300 -0.012 0.000 1.089 259 R CA 1.009 57.104 56.100 -0.008 0.000 1.126 259 R CB -0.336 29.961 30.300 -0.005 0.000 1.250 259 R HN 0.795 nan 8.270 nan 0.000 0.551 260 T N -2.427 112.115 114.554 -0.019 0.000 2.924 260 T HA 0.832 5.183 4.350 0.001 0.000 0.291 260 T C -0.523 174.143 174.700 -0.057 0.000 1.045 260 T CA -0.970 61.112 62.100 -0.029 0.000 1.015 260 T CB 2.707 71.566 68.868 -0.016 0.000 1.103 260 T HN 0.096 nan 8.240 nan 0.000 0.496 261 A N 1.587 124.357 122.820 -0.084 0.000 2.540 261 A HA 0.775 5.095 4.320 0.001 0.000 0.297 261 A C -0.779 176.687 177.584 -0.197 0.000 1.056 261 A CA -1.094 50.856 52.037 -0.145 0.000 0.700 261 A CB 1.010 19.916 19.000 -0.158 0.000 1.280 261 A HN 1.363 nan 8.150 nan 0.000 0.398 262 I N -1.174 119.246 120.570 -0.250 0.000 3.002 262 I HA 0.640 4.811 4.170 0.001 0.000 0.310 262 I C -0.809 175.061 176.117 -0.411 0.000 1.087 262 I CA -0.926 60.215 61.300 -0.265 0.000 1.017 262 I CB 1.971 39.884 38.000 -0.145 0.000 1.226 262 I HN 0.629 nan 8.210 nan 0.000 0.443 263 H N 3.274 122.229 119.070 -0.192 0.000 2.548 263 H HA 0.339 4.896 4.556 0.001 0.000 0.331 263 H C -0.117 174.985 175.328 -0.377 0.000 1.093 263 H CA -0.287 55.616 56.048 -0.243 0.000 1.367 263 H CB 2.541 32.196 29.762 -0.177 0.000 1.455 263 H HN 0.498 nan 8.280 nan 0.000 0.519 264 L N 1.734 122.755 121.223 -0.336 0.000 2.609 264 L HA 0.041 4.382 4.340 0.001 0.000 0.230 264 L C 0.897 177.740 176.870 -0.045 0.000 1.087 264 L CA 0.476 54.957 54.840 -0.598 0.000 0.874 264 L CB 0.058 41.768 42.059 -0.581 0.000 1.114 264 L HN 0.526 nan 8.230 nan 0.000 0.488 265 S N -2.897 112.793 115.700 -0.016 0.000 2.732 265 S HA 0.799 5.269 4.470 0.001 0.000 0.293 265 S C -0.324 174.260 174.600 -0.026 0.000 1.159 265 S CA -0.509 57.705 58.200 0.024 0.000 0.847 265 S CB 2.533 65.733 63.200 -0.001 0.000 1.169 265 S HN -0.090 nan 8.310 nan 0.000 0.501 266 T N 2.056 116.603 114.554 -0.012 0.000 3.295 266 T HA 0.569 4.919 4.350 0.001 0.000 0.331 266 T C -3.225 171.511 174.700 0.059 0.000 1.142 266 T CA -1.175 60.884 62.100 -0.068 0.000 1.078 266 T CB 1.549 70.388 68.868 -0.048 0.000 1.150 266 T HN 0.587 nan 8.240 nan 0.000 0.465 267 P HA 0.343 nan 4.420 nan 0.000 0.272 267 P C -1.119 176.230 177.300 0.081 0.000 1.223 267 P CA -0.185 62.941 63.100 0.043 0.000 0.784 267 P CB 0.437 32.109 31.700 -0.046 0.000 0.923 268 H N -0.347 118.684 119.070 -0.065 0.000 2.866 268 H HA 0.405 4.962 4.556 0.001 0.000 0.287 268 H C 0.547 175.844 175.328 -0.051 0.000 1.106 268 H CA -0.139 55.875 56.048 -0.057 0.000 1.396 268 H CB 0.716 30.447 29.762 -0.053 0.000 1.469 268 H HN 0.389 nan 8.280 nan 0.000 0.500 269 T N -1.711 112.827 114.554 -0.028 0.000 2.676 269 T HA 0.636 4.987 4.350 0.001 0.000 0.269 269 T C 1.485 176.128 174.700 -0.096 0.000 0.952 269 T CA -0.290 61.786 62.100 -0.041 0.000 1.040 269 T CB 1.042 69.879 68.868 -0.051 0.000 1.352 269 T HN 0.285 nan 8.240 nan 0.000 0.554 270 A N 0.615 123.348 122.820 -0.145 0.000 2.014 270 A HA 0.081 4.402 4.320 0.001 0.000 0.218 270 A C 2.447 179.847 177.584 -0.307 0.000 1.163 270 A CA 1.771 53.596 52.037 -0.353 0.000 0.652 270 A CB -1.444 17.285 19.000 -0.451 0.000 0.808 270 A HN 1.189 nan 8.150 nan 0.000 0.449 271 S N -0.434 115.159 115.700 -0.180 0.000 2.469 271 S HA -0.031 4.440 4.470 0.001 0.000 0.238 271 S C 1.093 175.623 174.600 -0.116 0.000 0.998 271 S CA 0.849 58.971 58.200 -0.130 0.000 0.957 271 S CB -0.628 62.526 63.200 -0.077 0.000 0.764 271 S HN 0.460 nan 8.310 nan 0.000 0.514 272 S N 0.940 116.558 115.700 -0.137 0.000 2.489 272 S HA 0.177 4.648 4.470 0.001 0.000 0.277 272 S C 0.990 175.536 174.600 -0.090 0.000 1.230 272 S CA -0.664 57.468 58.200 -0.112 0.000 1.053 272 S CB 0.351 63.454 63.200 -0.162 0.000 0.955 272 S HN 0.540 nan 8.310 nan 0.000 0.488 273 H N 5.356 124.369 119.070 -0.096 0.000 2.326 273 H HA -0.066 4.490 4.556 0.001 0.000 0.301 273 H C 1.913 177.236 175.328 -0.009 0.000 1.081 273 H CA 2.219 58.230 56.048 -0.062 0.000 1.334 273 H CB -0.135 29.593 29.762 -0.056 0.000 1.385 273 H HN 0.779 nan 8.280 nan 0.000 0.504 274 K N 0.303 120.708 120.400 0.008 0.000 2.032 274 K HA -0.212 4.108 4.320 0.001 0.000 0.209 274 K C 2.260 178.850 176.600 -0.016 0.000 1.048 274 K CA 2.016 58.308 56.287 0.008 0.000 0.927 274 K CB -0.046 32.487 32.500 0.054 0.000 0.712 274 K HN 0.155 nan 8.250 nan 0.000 0.441 275 E N 0.839 121.023 120.200 -0.027 0.000 2.150 275 E HA -0.155 4.196 4.350 0.001 0.000 0.193 275 E C 1.991 178.597 176.600 0.011 0.000 0.985 275 E CA 1.202 57.610 56.400 0.013 0.000 0.814 275 E CB -0.060 29.645 29.700 0.007 0.000 0.752 275 E HN 0.271 nan 8.360 nan 0.000 0.466 276 R N -0.760 119.684 120.500 -0.093 0.000 2.073 276 R HA -0.131 4.210 4.340 0.001 0.000 0.229 276 R C 2.458 178.765 176.300 0.011 0.000 1.120 276 R CA 1.427 57.455 56.100 -0.120 0.000 0.967 276 R CB -0.452 29.644 30.300 -0.341 0.000 0.862 276 R HN 0.395 nan 8.270 nan 0.000 0.436 277 H N 0.504 119.437 119.070 -0.227 0.000 2.457 277 H HA -0.107 4.450 4.556 0.001 0.000 0.294 277 H C 2.059 177.361 175.328 -0.043 0.000 1.064 277 H CA 1.508 57.449 56.048 -0.178 0.000 1.330 277 H CB 0.176 29.753 29.762 -0.308 0.000 1.395 277 H HN 0.186 nan 8.280 nan 0.000 0.541 278 R N 0.290 120.770 120.500 -0.035 0.000 2.070 278 R HA -0.098 4.243 4.340 0.001 0.000 0.233 278 R C 2.344 178.607 176.300 -0.061 0.000 1.137 278 R CA 1.556 57.631 56.100 -0.042 0.000 0.945 278 R CB -0.216 30.097 30.300 0.022 0.000 0.845 278 R HN 0.114 nan 8.270 nan 0.000 0.430 279 V N 1.337 121.264 119.914 0.021 0.000 2.261 279 V HA -0.284 3.836 4.120 0.001 0.000 0.246 279 V C 2.406 178.455 176.094 -0.075 0.000 1.047 279 V CA 2.107 64.398 62.300 -0.015 0.000 1.015 279 V CB -0.609 31.220 31.823 0.009 0.000 0.642 279 V HN 0.462 nan 8.190 nan 0.000 0.446 280 Q N -0.226 119.561 119.800 -0.020 0.000 2.096 280 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 280 Q C 2.344 178.261 176.000 -0.138 0.000 0.982 280 Q CA 1.835 57.603 55.803 -0.059 0.000 0.850 280 Q CB -0.479 28.269 28.738 0.016 0.000 0.901 280 Q HN 0.680 nan 8.270 nan 0.000 0.422 281 A N 0.664 123.322 122.820 -0.270 0.000 2.019 281 A HA -0.060 4.261 4.320 0.001 0.000 0.219 281 A C 2.041 179.548 177.584 -0.128 0.000 1.164 281 A CA 1.486 53.363 52.037 -0.267 0.000 0.644 281 A CB -0.435 18.304 19.000 -0.435 0.000 0.805 281 A HN 0.374 nan 8.150 nan 0.000 0.449 282 A N -2.181 120.578 122.820 -0.103 0.000 2.275 282 A HA 0.449 4.770 4.320 0.001 0.000 0.212 282 A C 1.620 179.174 177.584 -0.051 0.000 1.201 282 A CA 1.070 53.070 52.037 -0.060 0.000 0.843 282 A CB -0.632 18.340 19.000 -0.046 0.000 0.873 282 A HN 1.792 nan 8.150 nan 0.000 0.492 283 G N -1.807 106.956 108.800 -0.062 0.000 2.159 283 G HA2 -0.016 3.944 3.960 0.001 0.000 0.227 283 G HA3 -0.016 3.944 3.960 0.001 0.000 0.227 283 G C 0.624 175.487 174.900 -0.062 0.000 0.986 283 G CA 0.055 45.126 45.100 -0.048 0.000 0.651 283 G HN 1.342 nan 8.290 nan 0.000 0.523 284 G N -0.703 108.036 108.800 -0.101 0.000 2.444 284 G HA2 0.668 4.628 3.960 0.001 0.000 0.268 284 G HA3 0.668 4.628 3.960 0.001 0.000 0.268 284 G C -0.012 174.742 174.900 -0.243 0.000 1.203 284 G CA 0.269 45.267 45.100 -0.171 0.000 0.835 284 G HN 1.583 nan 8.290 nan 0.000 0.543 285 V N 1.796 121.552 119.914 -0.264 0.000 2.487 285 V HA 0.768 4.889 4.120 0.001 0.000 0.298 285 V C -0.959 174.943 176.094 -0.321 0.000 1.028 285 V CA -1.307 60.864 62.300 -0.215 0.000 0.860 285 V CB 0.852 32.638 31.823 -0.063 0.000 0.991 285 V HN 0.477 nan 8.190 nan 0.000 0.427 286 F N 3.625 123.551 119.950 -0.039 0.000 2.371 286 F HA 0.756 5.284 4.527 0.001 0.000 0.329 286 F C 0.839 176.620 175.800 -0.031 0.000 1.107 286 F CA 0.116 58.085 58.000 -0.053 0.000 1.137 286 F CB 1.890 40.857 39.000 -0.055 0.000 1.214 286 F HN 0.701 nan 8.300 nan 0.000 0.536 287 T N 0.943 115.587 114.554 0.149 0.000 3.295 287 T HA 0.246 4.596 4.350 0.001 0.000 0.331 287 T C -0.786 173.956 174.700 0.070 0.000 1.142 287 T CA -0.670 61.483 62.100 0.087 0.000 1.078 287 T CB 0.589 69.487 68.868 0.050 0.000 1.150 287 T HN 0.594 nan 8.240 nan 0.000 0.465 288 T N 3.661 118.248 114.554 0.056 0.000 2.934 288 T HA 0.422 4.773 4.350 0.001 0.000 0.306 288 T C -0.183 174.538 174.700 0.036 0.000 1.042 288 T CA -0.099 62.024 62.100 0.039 0.000 1.145 288 T CB 0.316 69.201 68.868 0.029 0.000 0.982 288 T HN 0.520 nan 8.240 nan 0.000 0.544 289 V N 5.128 125.062 119.914 0.033 0.000 2.509 289 V HA 0.377 4.497 4.120 0.001 0.000 0.289 289 V C 0.497 176.611 176.094 0.033 0.000 1.026 289 V CA -1.074 61.246 62.300 0.034 0.000 0.872 289 V CB 1.147 32.993 31.823 0.038 0.000 1.017 289 V HN 1.121 nan 8.190 nan 0.000 0.436 290 N N 3.919 122.637 118.700 0.030 0.000 2.714 290 N HA -0.215 4.525 4.740 0.001 0.000 0.253 290 N C 0.976 176.502 175.510 0.027 0.000 1.024 290 N CA 0.918 53.985 53.050 0.029 0.000 0.726 290 N CB -0.596 37.910 38.487 0.033 0.000 0.908 290 N HN 1.693 nan 8.380 nan 0.000 0.542 291 G N -0.362 108.452 108.800 0.024 0.000 2.148 291 G HA2 -0.307 3.653 3.960 0.001 0.000 0.254 291 G HA3 -0.307 3.653 3.960 0.001 0.000 0.254 291 G C -0.306 174.607 174.900 0.021 0.000 0.981 291 G CA 0.764 45.877 45.100 0.021 0.000 0.670 291 G HN 0.794 nan 8.290 nan 0.000 0.528 292 E N -0.532 119.682 120.200 0.024 0.000 2.263 292 E HA 0.600 4.951 4.350 0.001 0.000 0.268 292 E C -0.390 176.223 176.600 0.022 0.000 0.884 292 E CA -1.036 55.377 56.400 0.022 0.000 0.766 292 E CB 1.045 30.762 29.700 0.028 0.000 1.196 292 E HN 0.479 nan 8.360 nan 0.000 0.416 293 L N 5.877 127.108 121.223 0.014 0.000 2.485 293 L HA 0.368 4.708 4.340 0.001 0.000 0.279 293 L C -1.459 175.445 176.870 0.057 0.000 1.124 293 L CA 0.461 55.319 54.840 0.029 0.000 0.888 293 L CB -0.355 41.694 42.059 -0.017 0.000 1.217 293 L HN 0.626 nan 8.230 nan 0.000 0.464 294 L N 5.426 126.692 121.223 0.071 0.000 2.346 294 L HA 0.437 4.778 4.340 0.001 0.000 0.274 294 L C -0.248 176.620 176.870 -0.003 0.000 1.007 294 L CA -0.837 54.017 54.840 0.023 0.000 0.818 294 L CB 1.849 43.892 42.059 -0.026 0.000 1.284 294 L HN 0.501 nan 8.230 nan 0.000 0.424 295 L N 3.329 124.467 121.223 -0.142 0.000 2.477 295 L HA 0.273 4.613 4.340 0.001 0.000 0.272 295 L C 1.204 177.731 176.870 -0.572 0.000 1.157 295 L CA 0.725 55.282 54.840 -0.471 0.000 0.889 295 L CB 0.371 42.096 42.059 -0.556 0.000 1.158 295 L HN 0.936 nan 8.230 nan 0.000 0.473 296 G N 3.083 111.660 108.800 -0.372 0.000 2.186 296 G HA2 -0.293 3.667 3.960 0.001 0.000 0.266 296 G HA3 -0.293 3.667 3.960 0.001 0.000 0.266 296 G C 0.970 175.855 174.900 -0.025 0.000 0.982 296 G CA 0.371 45.408 45.100 -0.106 0.000 0.670 296 G HN 1.876 nan 8.290 nan 0.000 0.533 297 G N -2.993 105.760 108.800 -0.079 0.000 2.153 297 G HA2 -0.082 3.878 3.960 0.001 0.000 0.252 297 G HA3 -0.082 3.878 3.960 0.001 0.000 0.252 297 G C 0.929 175.835 174.900 0.010 0.000 0.994 297 G CA 1.359 46.456 45.100 -0.005 0.000 0.698 297 G HN 1.572 nan 8.290 nan 0.000 0.521 298 V N -0.794 119.073 119.914 -0.077 0.000 3.134 298 V HA 0.359 4.479 4.120 0.001 0.000 0.222 298 V C 1.594 177.673 176.094 -0.025 0.000 1.247 298 V CA 1.013 63.324 62.300 0.018 0.000 1.281 298 V CB 0.148 32.090 31.823 0.199 0.000 1.169 298 V HN 1.001 nan 8.190 nan 0.000 0.512 299 V N 0.632 120.382 119.914 -0.273 0.000 2.743 299 V HA 0.653 4.773 4.120 0.001 0.000 0.301 299 V C -2.440 173.444 176.094 -0.350 0.000 1.057 299 V CA -1.735 60.360 62.300 -0.341 0.000 1.006 299 V CB 1.161 32.749 31.823 -0.392 0.000 1.024 299 V HN 0.333 nan 8.190 nan 0.000 0.473 303 R N 0.917 121.397 120.500 -0.033 0.000 2.515 303 R HA 0.852 5.193 4.340 0.001 0.000 0.291 303 R C -1.193 175.072 176.300 -0.057 0.000 1.046 303 R CA -0.122 55.947 56.100 -0.052 0.000 0.914 303 R CB 2.156 32.428 30.300 -0.046 0.000 1.191 303 R HN 0.535 nan 8.270 nan 0.000 0.435 304 A N 2.591 125.358 122.820 -0.088 0.000 2.452 304 A HA 0.504 4.824 4.320 0.001 0.000 0.294 304 A C -1.910 175.615 177.584 -0.099 0.000 1.010 304 A CA -0.822 51.188 52.037 -0.046 0.000 0.613 304 A CB 0.681 19.684 19.000 0.006 0.000 1.363 304 A HN 0.481 nan 8.150 nan 0.000 0.463 305 F N 1.005 120.973 119.950 0.030 0.000 2.394 305 F HA 0.563 5.091 4.527 0.001 0.000 0.340 305 F C 1.303 176.982 175.800 -0.202 0.000 1.105 305 F CA 1.567 59.541 58.000 -0.043 0.000 1.124 305 F CB 1.703 40.712 39.000 0.015 0.000 1.145 305 F HN 1.667 nan 8.300 nan 0.000 0.505 306 G N 0.875 109.442 108.800 -0.388 0.000 2.512 306 G HA2 -0.110 3.851 3.960 0.001 0.000 0.210 306 G HA3 -0.110 3.851 3.960 0.001 0.000 0.210 306 G C 0.050 174.470 174.900 -0.799 0.000 1.295 306 G CA -0.616 43.942 45.100 -0.904 0.000 0.934 306 G HN 1.148 nan 8.290 nan 0.000 0.554 307 S N -1.239 114.242 115.700 -0.365 0.000 3.682 307 S HA -0.241 4.229 4.470 0.001 0.000 0.354 307 S C 1.127 175.682 174.600 -0.076 0.000 1.034 307 S CA 1.600 59.774 58.200 -0.044 0.000 1.084 307 S CB -1.565 61.668 63.200 0.055 0.000 0.903 307 S HN 1.262 nan 8.310 nan 0.000 0.470 308 F N 1.611 121.627 119.950 0.108 0.000 2.373 308 F HA -0.140 4.387 4.527 0.001 0.000 0.300 308 F C 2.148 177.950 175.800 0.003 0.000 1.080 308 F CA 1.153 59.184 58.000 0.052 0.000 1.417 308 F CB -0.241 38.766 39.000 0.012 0.000 1.070 308 F HN 0.433 nan 8.300 nan 0.000 0.546 309 D N -0.420 120.048 120.400 0.112 0.000 2.309 309 D HA -0.186 4.454 4.640 0.001 0.000 0.212 309 D C 1.118 177.151 176.300 -0.445 0.000 0.968 309 D CA 1.183 55.099 54.000 -0.140 0.000 0.882 309 D CB -0.359 40.355 40.800 -0.143 0.000 0.918 309 D HN 0.368 nan 8.370 nan 0.000 0.503 310 F N -0.020 119.943 119.950 0.023 0.000 2.729 310 F HA 0.271 4.798 4.527 0.001 0.000 0.315 310 F C 0.975 176.772 175.800 -0.005 0.000 1.102 310 F CA -0.701 57.291 58.000 -0.013 0.000 1.204 310 F CB 0.594 39.565 39.000 -0.048 0.000 1.052 310 F HN -0.357 nan 8.300 nan 0.000 0.551 311 K N 0.982 121.469 120.400 0.146 0.000 2.117 311 K HA 0.158 4.478 4.320 0.001 0.000 0.240 311 K C 1.387 178.050 176.600 0.106 0.000 1.031 311 K CA -0.271 56.105 56.287 0.148 0.000 0.909 311 K CB 0.547 33.222 32.500 0.291 0.000 1.097 311 K HN -0.078 nan 8.250 nan 0.000 0.492 312 K N 0.061 120.519 120.400 0.097 0.000 2.515 312 K HA -0.015 4.305 4.320 0.001 0.000 0.196 312 K C 0.557 177.182 176.600 0.043 0.000 1.038 312 K CA 0.649 56.969 56.287 0.056 0.000 0.967 312 K CB -0.387 32.144 32.500 0.052 0.000 0.780 312 K HN 0.656 nan 8.250 nan 0.000 0.483 318 L N 4.396 125.603 121.223 -0.026 0.000 2.313 318 L HA 0.325 4.666 4.340 0.001 0.000 0.273 318 L C 1.039 177.906 176.870 -0.005 0.000 1.028 318 L CA -0.187 54.642 54.840 -0.017 0.000 0.871 318 L CB 1.463 43.510 42.059 -0.020 0.000 1.242 318 L HN 0.701 nan 8.230 nan 0.000 0.434 319 Q N 1.777 121.575 119.800 -0.004 0.000 2.403 319 Q HA 0.123 4.464 4.340 0.001 0.000 0.203 319 Q C -0.175 175.828 176.000 0.006 0.000 0.932 319 Q CA 0.474 56.277 55.803 0.000 0.000 0.945 319 Q CB 0.627 29.364 28.738 -0.002 0.000 1.045 319 Q HN 0.599 nan 8.270 nan 0.000 0.511 320 Q N -0.159 119.645 119.800 0.007 0.000 2.345 320 Q HA 0.175 4.516 4.340 0.001 0.000 0.275 320 Q C -1.593 174.419 176.000 0.020 0.000 1.063 320 Q CA -0.575 55.234 55.803 0.010 0.000 0.819 320 Q CB 1.964 30.702 28.738 0.001 0.000 1.356 320 Q HN 0.041 nan 8.270 nan 0.000 0.418 321 D N 2.668 123.083 120.400 0.025 0.000 2.383 321 D HA 0.093 4.733 4.640 0.001 0.000 0.252 321 D C 0.429 176.743 176.300 0.023 0.000 1.166 321 D CA 0.464 54.486 54.000 0.036 0.000 0.879 321 D CB 1.154 41.975 40.800 0.036 0.000 1.164 321 D HN 0.529 nan 8.370 nan 0.000 0.462 322 L N 2.478 123.724 121.223 0.037 0.000 2.269 322 L HA 0.078 4.419 4.340 0.001 0.000 0.200 322 L C 0.629 177.495 176.870 -0.005 0.000 1.069 322 L CA 0.377 55.224 54.840 0.012 0.000 0.804 322 L CB 0.262 42.348 42.059 0.044 0.000 0.987 322 L HN 0.154 nan 8.230 nan 0.000 0.468 323 V N 0.382 120.305 119.914 0.016 0.000 2.406 323 V HA 0.179 4.300 4.120 0.001 0.000 0.272 323 V C 0.197 176.280 176.094 -0.018 0.000 1.043 323 V CA -0.173 62.116 62.300 -0.020 0.000 0.915 323 V CB 1.329 33.135 31.823 -0.028 0.000 0.988 323 V HN 0.161 nan 8.190 nan 0.000 0.466 324 S N 3.536 119.216 115.700 -0.033 0.000 2.525 324 S HA 0.658 5.128 4.470 0.001 0.000 0.290 324 S C 0.891 175.436 174.600 -0.092 0.000 1.152 324 S CA 0.087 58.261 58.200 -0.042 0.000 1.072 324 S CB 1.753 64.931 63.200 -0.036 0.000 1.027 324 S HN 0.911 nan 8.310 nan 0.000 0.500 325 A N 3.945 126.706 122.820 -0.098 0.000 2.220 325 A HA 0.329 4.650 4.320 0.001 0.000 0.211 325 A C 0.519 178.020 177.584 -0.137 0.000 1.176 325 A CA 0.023 51.931 52.037 -0.215 0.000 0.834 325 A CB -0.094 18.800 19.000 -0.176 0.000 0.868 325 A HN 0.657 nan 8.150 nan 0.000 0.488 326 V N 4.317 124.179 119.914 -0.086 0.000 2.420 326 V HA 0.082 4.202 4.120 0.001 0.000 0.274 326 V C -1.738 174.223 176.094 -0.221 0.000 1.003 326 V CA -0.925 61.310 62.300 -0.108 0.000 1.092 326 V CB 0.216 31.997 31.823 -0.069 0.000 1.002 326 V HN 0.405 nan 8.190 nan 0.000 0.473 327 P HA 0.104 nan 4.420 nan 0.000 0.272 327 P C -0.657 176.432 177.300 -0.352 0.000 1.240 327 P CA -0.431 62.366 63.100 -0.505 0.000 0.791 327 P CB 0.966 32.000 31.700 -1.111 0.000 0.978 328 D N 0.901 121.111 120.400 -0.317 0.000 2.359 328 D HA 0.229 4.869 4.640 0.001 0.000 0.230 328 D C -0.905 175.296 176.300 -0.165 0.000 1.118 328 D CA -0.327 53.511 54.000 -0.270 0.000 0.844 328 D CB 1.046 41.609 40.800 -0.394 0.000 1.059 328 D HN -0.016 nan 8.370 nan 0.000 0.493 329 V N 3.868 123.715 119.914 -0.113 0.000 2.547 329 V HA 0.726 4.847 4.120 0.001 0.000 0.299 329 V C -0.393 175.717 176.094 0.027 0.000 1.040 329 V CA -0.007 62.278 62.300 -0.024 0.000 0.913 329 V CB 1.749 33.562 31.823 -0.017 0.000 0.992 329 V HN 0.729 nan 8.190 nan 0.000 0.449 330 T N 1.938 116.545 114.554 0.087 0.000 2.894 330 T HA 0.652 5.002 4.350 0.001 0.000 0.309 330 T C -0.613 174.102 174.700 0.025 0.000 1.208 330 T CA -0.679 61.459 62.100 0.064 0.000 1.016 330 T CB 1.833 70.794 68.868 0.156 0.000 1.192 330 T HN 0.661 nan 8.240 nan 0.000 0.491 331 T N 1.788 116.231 114.554 -0.186 0.000 2.863 331 T HA 0.783 5.134 4.350 0.001 0.000 0.285 331 T C -1.308 173.157 174.700 -0.391 0.000 1.009 331 T CA -0.461 61.467 62.100 -0.286 0.000 0.989 331 T CB 0.784 69.402 68.868 -0.417 0.000 1.004 331 T HN 0.576 nan 8.240 nan 0.000 0.455 332 F N 1.193 121.118 119.950 -0.040 0.000 2.664 332 F HA 0.723 5.250 4.527 0.001 0.000 0.317 332 F C -1.061 174.770 175.800 0.050 0.000 1.108 332 F CA -1.445 56.563 58.000 0.014 0.000 0.957 332 F CB 1.737 40.702 39.000 -0.059 0.000 1.365 332 F HN 0.640 nan 8.300 nan 0.000 0.475 333 F N 0.604 120.623 119.950 0.116 0.000 2.551 333 F HA 0.967 5.495 4.527 0.001 0.000 0.316 333 F C -0.958 174.771 175.800 -0.118 0.000 1.089 333 F CA -1.441 56.529 58.000 -0.051 0.000 0.915 333 F CB 1.009 39.891 39.000 -0.196 0.000 1.186 333 F HN 0.580 nan 8.300 nan 0.000 0.456 334 A N 2.494 125.226 122.820 -0.147 0.000 2.384 334 A HA 0.820 5.141 4.320 0.001 0.000 0.312 334 A C -1.990 175.539 177.584 -0.092 0.000 1.113 334 A CA -0.769 51.147 52.037 -0.203 0.000 0.779 334 A CB 0.891 19.880 19.000 -0.017 0.000 1.307 334 A HN 0.770 nan 8.150 nan 0.000 0.436 335 Y N 0.105 120.480 120.300 0.125 0.000 2.496 335 Y HA 0.508 5.059 4.550 0.001 0.000 0.331 335 Y C -2.168 173.845 175.900 0.188 0.000 1.140 335 Y CA -2.440 55.749 58.100 0.147 0.000 1.166 335 Y CB 0.655 39.182 38.460 0.112 0.000 1.249 335 Y HN 0.419 nan 8.280 nan 0.000 0.479 336 P HA 0.128 nan 4.420 nan 0.000 0.268 336 P C 0.636 178.049 177.300 0.188 0.000 1.208 336 P CA 1.754 65.052 63.100 0.332 0.000 0.777 336 P CB 0.589 32.444 31.700 0.260 0.000 0.875 337 G N 1.292 110.144 108.800 0.087 0.000 2.279 337 G HA2 -0.175 3.785 3.960 0.001 0.000 0.223 337 G HA3 -0.175 3.785 3.960 0.001 0.000 0.223 337 G C -0.310 174.481 174.900 -0.181 0.000 1.015 337 G CA 0.219 45.326 45.100 0.011 0.000 0.621 337 G HN 0.669 nan 8.290 nan 0.000 0.506 338 D N 1.208 121.527 120.400 -0.134 0.000 2.277 338 D HA 0.580 5.220 4.640 0.001 0.000 0.250 338 D C -0.539 175.582 176.300 -0.299 0.000 1.032 338 D CA -0.589 53.308 54.000 -0.172 0.000 0.947 338 D CB 1.106 41.871 40.800 -0.059 0.000 1.159 338 D HN 0.272 nan 8.370 nan 0.000 0.460 339 D N -0.356 119.886 120.400 -0.263 0.000 2.340 339 D HA 0.466 5.107 4.640 0.001 0.000 0.240 339 D C -0.369 175.810 176.300 -0.201 0.000 1.001 339 D CA -0.579 53.261 54.000 -0.267 0.000 0.888 339 D CB 1.639 42.306 40.800 -0.223 0.000 1.310 339 D HN 0.349 nan 8.370 nan 0.000 0.474 340 I N 1.090 121.533 120.570 -0.213 0.000 2.385 340 I HA 0.412 4.582 4.170 0.001 0.000 0.294 340 I C -0.700 175.298 176.117 -0.199 0.000 0.988 340 I CA -0.919 60.285 61.300 -0.160 0.000 1.265 340 I CB 1.350 39.305 38.000 -0.075 0.000 1.388 340 I HN 0.007 nan 8.210 nan 0.000 0.480 341 V N 5.372 125.219 119.914 -0.110 0.000 2.525 341 V HA 0.761 4.881 4.120 0.001 0.000 0.299 341 V C -0.152 175.994 176.094 0.087 0.000 1.034 341 V CA -0.446 61.812 62.300 -0.069 0.000 0.863 341 V CB 1.493 33.288 31.823 -0.046 0.000 0.999 341 V HN 0.865 nan 8.190 nan 0.000 0.423 342 A N 3.207 126.135 122.820 0.180 0.000 2.469 342 A HA 1.078 5.398 4.320 0.001 0.000 0.299 342 A C -0.097 177.688 177.584 0.333 0.000 1.098 342 A CA -0.179 52.040 52.037 0.303 0.000 0.737 342 A CB 2.271 21.464 19.000 0.321 0.000 1.312 342 A HN 1.490 nan 8.150 nan 0.000 0.414 343 G N -0.474 108.599 108.800 0.455 0.000 2.601 343 G HA2 0.629 4.589 3.960 0.001 0.000 0.291 343 G HA3 0.629 4.589 3.960 0.001 0.000 0.291 343 G C -0.334 174.803 174.900 0.396 0.000 1.456 343 G CA 0.246 45.536 45.100 0.318 0.000 0.804 343 G HN 1.419 nan 8.290 nan 0.000 0.499 344 T N -1.228 113.442 114.554 0.194 0.000 2.766 344 T HA 0.483 4.834 4.350 0.001 0.000 0.295 344 T C 1.986 176.833 174.700 0.246 0.000 1.024 344 T CA 0.818 63.023 62.100 0.175 0.000 1.018 344 T CB 1.232 70.160 68.868 0.100 0.000 1.002 344 T HN 1.647 nan 8.240 nan 0.000 0.532 345 A N 1.001 123.937 122.820 0.194 0.000 1.948 345 A HA 0.048 4.369 4.320 0.001 0.000 0.220 345 A C 2.531 180.213 177.584 0.164 0.000 1.177 345 A CA 2.120 54.277 52.037 0.199 0.000 0.636 345 A CB -1.832 17.240 19.000 0.119 0.000 0.815 345 A HN 1.141 nan 8.150 nan 0.000 0.449 346 G N -0.501 108.348 108.800 0.081 0.000 2.440 346 G HA2 -0.066 3.894 3.960 0.001 0.000 0.218 346 G HA3 -0.066 3.894 3.960 0.001 0.000 0.218 346 G C 1.773 176.649 174.900 -0.040 0.000 1.154 346 G CA 1.617 46.718 45.100 0.002 0.000 0.767 346 G HN 0.883 nan 8.290 nan 0.000 0.552 347 A N 0.441 123.210 122.820 -0.086 0.000 1.908 347 A HA 0.112 4.432 4.320 0.001 0.000 0.218 347 A C 1.194 178.593 177.584 -0.307 0.000 1.181 347 A CA 1.029 52.871 52.037 -0.324 0.000 0.627 347 A CB -0.412 18.207 19.000 -0.636 0.000 0.818 347 A HN 0.370 nan 8.150 nan 0.000 0.445 348 F N -1.032 119.015 119.950 0.161 0.000 2.701 348 F HA 0.609 5.136 4.527 0.001 0.000 0.315 348 F C 1.300 177.249 175.800 0.248 0.000 1.277 348 F CA -0.181 57.998 58.000 0.298 0.000 1.180 348 F CB -0.112 38.963 39.000 0.126 0.000 1.273 348 F HN 0.202 nan 8.300 nan 0.000 0.532 349 A N -0.219 122.743 122.820 0.237 0.000 1.862 349 A HA 0.008 4.328 4.320 0.001 0.000 0.211 349 A C 1.469 179.130 177.584 0.127 0.000 1.220 349 A CA 0.725 52.802 52.037 0.066 0.000 0.616 349 A CB -0.552 18.316 19.000 -0.220 0.000 0.878 349 A HN 0.623 nan 8.150 nan 0.000 0.453 350 H N -2.035 117.038 119.070 0.004 0.000 2.517 350 H HA 0.248 4.805 4.556 0.001 0.000 0.282 350 H C 0.948 176.242 175.328 -0.057 0.000 1.023 350 H CA -0.300 55.719 56.048 -0.049 0.000 1.169 350 H CB 0.119 29.812 29.762 -0.114 0.000 1.454 350 H HN 0.508 nan 8.280 nan 0.000 0.556 351 F N 0.598 120.654 119.950 0.177 0.000 2.074 351 F HA -0.001 4.527 4.527 0.001 0.000 0.290 351 F C 1.195 177.067 175.800 0.120 0.000 1.118 351 F CA 0.164 58.244 58.000 0.133 0.000 1.199 351 F CB 0.110 39.197 39.000 0.144 0.000 1.012 351 F HN -0.080 nan 8.300 nan 0.000 0.472 352 R N 1.120 121.865 120.500 0.408 0.000 3.188 352 R HA -0.162 4.178 4.340 0.001 0.000 0.247 352 R C -1.115 175.289 176.300 0.173 0.000 0.918 352 R CA 0.603 56.857 56.100 0.256 0.000 0.629 352 R CB -2.533 27.884 30.300 0.195 0.000 1.087 352 R HN 0.225 nan 8.270 nan 0.000 0.462 353 S N -0.772 115.038 115.700 0.184 0.000 2.609 353 S HA 0.211 4.682 4.470 0.001 0.000 0.250 353 S C 0.803 175.502 174.600 0.165 0.000 1.112 353 S CA -0.794 57.465 58.200 0.098 0.000 1.102 353 S CB 0.925 64.183 63.200 0.097 0.000 1.124 353 S HN 0.450 nan 8.310 nan 0.000 0.460 354 H N 1.784 120.865 119.070 0.018 0.000 2.444 354 H HA -0.283 4.273 4.556 0.001 0.000 0.294 354 H C 2.240 177.618 175.328 0.083 0.000 1.125 354 H CA 1.410 57.455 56.048 -0.005 0.000 1.230 354 H CB 0.170 29.879 29.762 -0.089 0.000 1.361 354 H HN 0.673 nan 8.280 nan 0.000 0.508 355 A N 0.934 123.859 122.820 0.175 0.000 1.929 355 A HA 0.042 4.362 4.320 0.001 0.000 0.216 355 A C 2.582 180.213 177.584 0.077 0.000 1.176 355 A CA 1.019 53.125 52.037 0.114 0.000 0.628 355 A CB -0.597 18.447 19.000 0.072 0.000 0.816 355 A HN 0.445 nan 8.150 nan 0.000 0.444 356 A N 0.052 122.928 122.820 0.093 0.000 1.930 356 A HA -0.031 4.290 4.320 0.001 0.000 0.217 356 A C 2.067 179.627 177.584 -0.040 0.000 1.175 356 A CA 1.380 53.477 52.037 0.100 0.000 0.627 356 A CB -0.575 18.551 19.000 0.211 0.000 0.815 356 A HN 0.489 nan 8.150 nan 0.000 0.443 357 I N -0.291 120.195 120.570 -0.141 0.000 2.226 357 I HA -0.275 3.895 4.170 0.001 0.000 0.245 357 I C 2.952 178.903 176.117 -0.276 0.000 1.100 357 I CA 1.087 62.100 61.300 -0.478 0.000 1.374 357 I CB -0.335 37.534 38.000 -0.218 0.000 1.057 357 I HN 0.359 nan 8.210 nan 0.000 0.413 358 A N 0.730 123.474 122.820 -0.126 0.000 1.898 358 A HA -0.103 4.217 4.320 0.001 0.000 0.216 358 A C 2.557 180.085 177.584 -0.094 0.000 1.181 358 A CA 1.679 53.624 52.037 -0.154 0.000 0.620 358 A CB -0.797 18.122 19.000 -0.135 0.000 0.819 358 A HN 0.413 nan 8.150 nan 0.000 0.442 359 A N 0.112 122.906 122.820 -0.043 0.000 1.865 359 A HA 0.105 4.425 4.320 0.001 0.000 0.217 359 A C 2.555 180.144 177.584 0.007 0.000 1.191 359 A CA 2.397 54.431 52.037 -0.005 0.000 0.623 359 A CB -1.245 17.772 19.000 0.028 0.000 0.826 359 A HN 1.137 nan 8.150 nan 0.000 0.444 360 A N -0.030 122.792 122.820 0.004 0.000 1.892 360 A HA -0.187 4.134 4.320 0.001 0.000 0.218 360 A C 2.158 179.774 177.584 0.053 0.000 1.188 360 A CA 1.821 53.894 52.037 0.060 0.000 0.631 360 A CB -0.723 18.327 19.000 0.082 0.000 0.822 360 A HN 0.536 nan 8.150 nan 0.000 0.447 361 I N -0.520 120.037 120.570 -0.022 0.000 2.252 361 I HA -0.261 3.910 4.170 0.001 0.000 0.245 361 I C 2.998 179.132 176.117 0.029 0.000 1.102 361 I CA 0.950 62.254 61.300 0.007 0.000 1.385 361 I CB -0.493 37.478 38.000 -0.048 0.000 1.064 361 I HN 0.384 nan 8.210 nan 0.000 0.414 362 A N 0.815 123.629 122.820 -0.009 0.000 1.917 362 A HA -0.222 4.098 4.320 0.001 0.000 0.219 362 A C 2.129 179.726 177.584 0.020 0.000 1.182 362 A CA 1.702 53.734 52.037 -0.008 0.000 0.633 362 A CB -0.751 18.238 19.000 -0.019 0.000 0.819 362 A HN 0.335 nan 8.150 nan 0.000 0.448 363 L N -2.194 119.054 121.223 0.042 0.000 2.376 363 L HA 0.086 4.426 4.340 0.001 0.000 0.219 363 L C 0.713 177.618 176.870 0.058 0.000 1.133 363 L CA 0.669 55.536 54.840 0.046 0.000 0.816 363 L CB -0.766 41.328 42.059 0.058 0.000 0.933 363 L HN 0.487 nan 8.230 nan 0.000 0.449 364 Y N 3.004 123.299 120.300 -0.008 0.000 2.402 364 Y HA 0.243 4.794 4.550 0.001 0.000 0.333 364 Y C -1.859 174.034 175.900 -0.011 0.000 1.076 364 Y CA -3.023 55.073 58.100 -0.007 0.000 1.299 364 Y CB 0.321 38.776 38.460 -0.009 0.000 1.197 364 Y HN -0.007 nan 8.280 nan 0.000 0.517 365 P HA 0.158 nan 4.420 nan 0.000 0.280 365 P C -1.433 175.769 177.300 -0.163 0.000 1.244 365 P CA -0.011 62.922 63.100 -0.278 0.000 0.784 365 P CB 1.652 33.163 31.700 -0.315 0.000 0.913 366 V N 2.861 122.773 119.914 -0.004 0.000 2.532 366 V HA 0.241 4.361 4.120 0.001 0.000 0.294 366 V C 0.349 176.504 176.094 0.102 0.000 1.036 366 V CA -0.458 61.891 62.300 0.082 0.000 0.876 366 V CB 1.536 33.443 31.823 0.141 0.000 1.012 366 V HN 0.764 nan 8.190 nan 0.000 0.432 367 S N 5.252 120.956 115.700 0.007 0.000 2.690 367 S HA 0.622 5.093 4.470 0.001 0.000 0.291 367 S C -1.855 172.564 174.600 -0.302 0.000 1.138 367 S CA -1.695 56.441 58.200 -0.108 0.000 1.013 367 S CB 1.963 65.102 63.200 -0.102 0.000 1.053 367 S HN 0.516 nan 8.310 nan 0.000 0.539 368 P HA 0.064 nan 4.420 nan 0.000 0.242 368 P C -0.151 176.992 177.300 -0.261 0.000 1.198 368 P CA 0.795 63.509 63.100 -0.643 0.000 0.756 368 P CB -0.149 31.166 31.700 -0.641 0.000 0.911 369 E N -1.671 118.420 120.200 -0.181 0.000 2.601 369 E HA 0.040 4.391 4.350 0.001 0.000 0.219 369 E C 1.091 177.653 176.600 -0.063 0.000 0.964 369 E CA 0.356 56.695 56.400 -0.101 0.000 1.050 369 E CB 0.114 29.763 29.700 -0.085 0.000 1.068 369 E HN 0.220 nan 8.360 nan 0.000 0.496 370 T N -2.747 111.775 114.554 -0.053 0.000 3.170 370 T HA 0.076 4.427 4.350 0.001 0.000 0.288 370 T C 1.732 176.441 174.700 0.015 0.000 0.992 370 T CA 0.374 62.469 62.100 -0.008 0.000 0.909 370 T CB -0.305 68.567 68.868 0.006 0.000 1.133 370 T HN 0.021 nan 8.240 nan 0.000 0.530 371 V N 0.245 120.150 119.914 -0.015 0.000 2.324 371 V HA -0.118 4.002 4.120 0.001 0.000 0.250 371 V C 2.231 178.304 176.094 -0.036 0.000 1.060 371 V CA 1.518 63.799 62.300 -0.031 0.000 1.042 371 V CB -1.246 30.535 31.823 -0.070 0.000 0.650 371 V HN 0.418 nan 8.190 nan 0.000 0.450 372 L N 1.346 122.554 121.223 -0.025 0.000 2.017 372 L HA -0.079 4.262 4.340 0.001 0.000 0.208 372 L C 2.231 179.097 176.870 -0.007 0.000 1.073 372 L CA 2.353 57.181 54.840 -0.019 0.000 0.745 372 L CB -1.339 40.713 42.059 -0.012 0.000 0.894 372 L HN 0.329 nan 8.230 nan 0.000 0.432 373 D N -0.167 120.245 120.400 0.020 0.000 2.123 373 D HA -0.185 4.455 4.640 0.001 0.000 0.196 373 D C 2.143 178.478 176.300 0.059 0.000 0.992 373 D CA 1.546 55.578 54.000 0.053 0.000 0.833 373 D CB -0.239 40.614 40.800 0.088 0.000 0.954 373 D HN 0.473 nan 8.370 nan 0.000 0.455 374 A N 1.391 124.257 122.820 0.077 0.000 1.837 374 A HA -0.145 4.176 4.320 0.001 0.000 0.216 374 A C 2.396 179.877 177.584 -0.171 0.000 1.210 374 A CA 3.044 55.067 52.037 -0.025 0.000 0.632 374 A CB -1.327 17.690 19.000 0.029 0.000 0.843 374 A HN 0.240 nan 8.150 nan 0.000 0.448 375 A N -0.496 122.249 122.820 -0.125 0.000 1.929 375 A HA -0.328 3.992 4.320 0.001 0.000 0.221 375 A C 2.119 179.637 177.584 -0.110 0.000 1.211 375 A CA 2.597 54.561 52.037 -0.121 0.000 0.657 375 A CB -0.685 18.267 19.000 -0.080 0.000 0.827 375 A HN 0.621 nan 8.150 nan 0.000 0.462 376 K N -0.374 119.980 120.400 -0.077 0.000 2.057 376 K HA 0.137 4.457 4.320 0.001 0.000 0.206 376 K C 1.384 177.933 176.600 -0.085 0.000 1.050 376 K CA 0.533 56.784 56.287 -0.060 0.000 0.935 376 K CB -0.441 32.043 32.500 -0.027 0.000 0.715 376 K HN 0.566 nan 8.250 nan 0.000 0.439 380 V N -0.607 119.263 119.914 -0.073 0.000 2.379 380 V HA -0.071 4.049 4.120 0.001 0.000 0.245 380 V C 1.846 177.906 176.094 -0.057 0.000 1.044 380 V CA 2.636 64.905 62.300 -0.052 0.000 1.036 380 V CB -1.133 30.671 31.823 -0.032 0.000 0.664 380 V HN 0.542 nan 8.190 nan 0.000 0.453 381 N N 1.737 120.397 118.700 -0.067 0.000 2.417 381 N HA -0.053 4.688 4.740 0.001 0.000 0.187 381 N C 1.636 177.088 175.510 -0.098 0.000 1.027 381 N CA 1.506 54.519 53.050 -0.061 0.000 0.891 381 N CB -0.518 37.944 38.487 -0.042 0.000 0.956 381 N HN 0.675 nan 8.380 nan 0.000 0.442 382 A N 0.212 122.970 122.820 -0.104 0.000 2.209 382 A HA -0.020 4.301 4.320 0.001 0.000 0.212 382 A C 1.179 178.703 177.584 -0.099 0.000 1.158 382 A CA 0.555 52.517 52.037 -0.125 0.000 0.742 382 A CB -0.101 18.828 19.000 -0.118 0.000 0.790 382 A HN 0.114 nan 8.150 nan 0.000 0.472 383 K N 0.550 120.907 120.400 -0.071 0.000 3.233 383 K HA 0.074 4.394 4.320 0.001 0.000 0.283 383 K C 0.467 177.040 176.600 -0.044 0.000 1.209 383 K CA 0.044 56.303 56.287 -0.046 0.000 1.197 383 K CB -0.342 32.138 32.500 -0.033 0.000 1.431 383 K HN 0.359 nan 8.250 nan 0.000 0.326 384 R N 1.379 121.846 120.500 -0.054 0.000 2.881 384 R HA 0.076 4.416 4.340 0.001 0.000 0.331 384 R C -0.907 175.431 176.300 0.064 0.000 1.207 384 R CA -0.450 55.629 56.100 -0.036 0.000 1.265 384 R CB -0.039 30.184 30.300 -0.129 0.000 1.351 384 R HN 0.282 nan 8.270 nan 0.000 0.613 385 R N 2.950 123.477 120.500 0.045 0.000 2.877 385 R HA -0.215 4.125 4.340 0.001 0.000 0.275 385 R C -0.969 175.356 176.300 0.043 0.000 0.924 385 R CA 1.148 57.299 56.100 0.084 0.000 0.715 385 R CB -1.096 29.292 30.300 0.146 0.000 1.761 385 R HN 0.619 nan 8.270 nan 0.000 0.498 391 I N 1.198 121.757 120.570 -0.017 0.000 2.385 391 I HA 0.538 4.708 4.170 0.001 0.000 0.294 391 I C 0.272 176.377 176.117 -0.019 0.000 0.988 391 I CA -0.541 60.740 61.300 -0.031 0.000 1.265 391 I CB 1.115 39.078 38.000 -0.061 0.000 1.388 391 I HN 0.332 nan 8.210 nan 0.000 0.480 392 S N 3.452 119.143 115.700 -0.016 0.000 2.572 392 S HA 0.700 5.171 4.470 0.001 0.000 0.274 392 S C -0.202 174.398 174.600 0.000 0.000 1.150 392 S CA -0.710 57.492 58.200 0.004 0.000 0.944 392 S CB 2.340 65.559 63.200 0.033 0.000 1.071 392 S HN 0.787 nan 8.310 nan 0.000 0.479 393 T N -0.025 114.532 114.554 0.006 0.000 2.907 393 T HA 0.839 5.190 4.350 0.001 0.000 0.292 393 T C -1.237 173.531 174.700 0.114 0.000 1.043 393 T CA -0.798 61.311 62.100 0.014 0.000 1.003 393 T CB 1.618 70.440 68.868 -0.077 0.000 1.084 393 T HN 0.455 nan 8.240 nan 0.000 0.483 394 F N 2.182 122.101 119.950 -0.052 0.000 2.585 394 F HA 0.678 5.205 4.527 0.001 0.000 0.319 394 F C -1.561 174.193 175.800 -0.076 0.000 1.165 394 F CA -1.031 56.930 58.000 -0.066 0.000 0.949 394 F CB 1.544 40.506 39.000 -0.064 0.000 1.218 394 F HN 0.720 nan 8.300 nan 0.000 0.453 395 V N 7.328 126.744 119.914 -0.830 0.000 2.735 395 V HA 0.766 4.886 4.120 0.001 0.000 0.310 395 V C -1.650 173.871 176.094 -0.955 0.000 1.061 395 V CA -0.559 61.287 62.300 -0.756 0.000 0.913 395 V CB 2.021 33.643 31.823 -0.335 0.000 1.005 395 V HN 0.980 nan 8.190 nan 0.000 0.428 396 R N 3.682 123.734 120.500 -0.747 0.000 2.533 396 R HA 0.433 4.774 4.340 0.001 0.000 0.288 396 R C -1.788 174.352 176.300 -0.267 0.000 1.039 396 R CA -0.632 55.166 56.100 -0.504 0.000 0.909 396 R CB 1.437 31.414 30.300 -0.538 0.000 1.195 396 R HN 1.048 nan 8.270 nan 0.000 0.438 397 H N 5.001 123.931 119.070 -0.234 0.000 2.640 397 H HA 0.289 4.845 4.556 0.001 0.000 0.297 397 H C -0.389 174.831 175.328 -0.179 0.000 1.073 397 H CA -0.401 55.545 56.048 -0.169 0.000 1.305 397 H CB 0.663 30.354 29.762 -0.119 0.000 1.404 397 H HN 0.439 nan 8.280 nan 0.000 0.459 398 L N 8.610 129.653 121.223 -0.300 0.000 2.500 398 L HA 0.179 4.520 4.340 0.001 0.000 0.272 398 L C -1.965 174.924 176.870 0.031 0.000 1.149 398 L CA -1.706 52.961 54.840 -0.288 0.000 0.897 398 L CB 0.270 42.071 42.059 -0.431 0.000 1.178 398 L HN 0.580 nan 8.230 nan 0.000 0.473 399 P HA 0.105 nan 4.420 nan 0.000 0.282 399 P C -0.084 177.322 177.300 0.177 0.000 1.249 399 P CA -0.554 62.636 63.100 0.150 0.000 0.806 399 P CB 1.290 33.014 31.700 0.040 0.000 0.984 400 E N 1.194 121.480 120.200 0.144 0.000 2.072 400 E HA -0.045 4.305 4.350 0.001 0.000 0.191 400 E C 0.371 177.018 176.600 0.077 0.000 0.985 400 E CA 1.117 57.591 56.400 0.123 0.000 0.801 400 E CB -1.144 28.615 29.700 0.099 0.000 0.750 400 E HN 0.262 nan 8.360 nan 0.000 0.452 401 S N 0.533 116.259 115.700 0.043 0.000 2.645 401 S HA 0.245 4.716 4.470 0.001 0.000 0.266 401 S C 0.948 175.529 174.600 -0.032 0.000 1.258 401 S CA -0.226 57.985 58.200 0.018 0.000 0.990 401 S CB 1.700 64.907 63.200 0.012 0.000 0.967 401 S HN 0.322 nan 8.310 nan 0.000 0.556 402 R N 0.190 120.678 120.500 -0.020 0.000 2.189 402 R HA 0.008 4.348 4.340 0.001 0.000 0.218 402 R C 0.699 176.962 176.300 -0.061 0.000 1.074 402 R CA 1.402 57.471 56.100 -0.053 0.000 0.991 402 R CB 0.098 30.417 30.300 0.031 0.000 0.883 402 R HN 0.695 nan 8.270 nan 0.000 0.457 403 T N -2.458 112.075 114.554 -0.035 0.000 2.632 403 T HA 0.347 4.697 4.350 0.001 0.000 0.290 403 T C -1.478 173.213 174.700 -0.016 0.000 1.899 403 T CA -0.987 61.093 62.100 -0.033 0.000 0.946 403 T CB 0.792 69.657 68.868 -0.004 0.000 2.024 403 T HN 0.195 nan 8.240 nan 0.000 0.471 404 R N -0.567 119.928 120.500 -0.008 0.000 3.853 404 R HA 0.752 5.092 4.340 0.001 0.000 0.253 404 R C -0.875 175.440 176.300 0.025 0.000 1.046 404 R CA -0.795 55.306 56.100 0.003 0.000 0.856 404 R CB 0.682 30.976 30.300 -0.010 0.000 1.667 404 R HN 0.653 nan 8.270 nan 0.000 0.400 405 S N -0.006 115.714 115.700 0.034 0.000 2.851 405 S HA 0.299 4.770 4.470 0.001 0.000 0.317 405 S C -1.321 173.331 174.600 0.086 0.000 1.144 405 S CA -0.690 57.547 58.200 0.062 0.000 0.862 405 S CB 1.358 64.588 63.200 0.049 0.000 1.259 405 S HN 0.295 nan 8.310 nan 0.000 0.564 406 Q N 1.339 121.197 119.800 0.096 0.000 2.308 406 Q HA 0.367 4.707 4.340 0.001 0.000 0.313 406 Q C -0.374 175.668 176.000 0.069 0.000 1.075 406 Q CA 1.188 57.048 55.803 0.096 0.000 0.995 406 Q CB 0.059 28.832 28.738 0.058 0.000 1.107 406 Q HN 0.428 nan 8.270 nan 0.000 0.380 410 E N 0.419 120.605 120.200 -0.024 0.000 2.234 410 E HA 0.761 5.111 4.350 0.001 0.000 0.266 410 E C -0.690 175.886 176.600 -0.041 0.000 0.877 410 E CA -0.340 56.049 56.400 -0.018 0.000 0.758 410 E CB 2.891 32.585 29.700 -0.010 0.000 1.170 410 E HN 0.833 nan 8.360 nan 0.000 0.415 411 G N 1.164 109.951 108.800 -0.023 0.000 2.870 411 G HA2 0.578 4.538 3.960 0.001 0.000 0.299 411 G HA3 0.578 4.538 3.960 0.001 0.000 0.299 411 G C -1.145 173.764 174.900 0.014 0.000 1.324 411 G CA -0.259 44.826 45.100 -0.026 0.000 0.808 411 G HN 0.441 nan 8.290 nan 0.000 0.535 412 T N -2.633 111.942 114.554 0.034 0.000 2.821 412 T HA 0.600 4.951 4.350 0.001 0.000 0.306 412 T C 0.020 174.742 174.700 0.037 0.000 1.313 412 T CA 0.823 62.949 62.100 0.043 0.000 1.012 412 T CB 1.596 70.504 68.868 0.066 0.000 1.298 412 T HN 1.678 nan 8.240 nan 0.000 0.502 413 S N 0.641 116.356 115.700 0.026 0.000 1.593 413 S HA 0.261 4.731 4.470 0.001 0.000 0.118 413 S C 0.205 174.811 174.600 0.010 0.000 0.520 413 S CA 0.715 58.925 58.200 0.018 0.000 1.569 413 S CB -0.974 62.234 63.200 0.014 0.000 0.834 413 S HN 1.468 nan 8.310 nan 0.000 0.260 414 G N 0.859 109.665 108.800 0.009 0.000 2.684 414 G HA2 0.573 4.534 3.960 0.001 0.000 0.290 414 G HA3 0.573 4.534 3.960 0.001 0.000 0.290 414 G C -1.918 172.988 174.900 0.010 0.000 1.425 414 G CA -0.377 44.726 45.100 0.004 0.000 0.822 414 G HN 0.307 nan 8.290 nan 0.000 0.482 415 E N 0.062 120.268 120.200 0.011 0.000 2.227 415 E HA 0.349 4.699 4.350 0.001 0.000 0.282 415 E C -0.093 176.515 176.600 0.014 0.000 1.015 415 E CA -0.693 55.717 56.400 0.016 0.000 0.823 415 E CB 0.616 30.328 29.700 0.019 0.000 1.081 415 E HN 0.597 nan 8.360 nan 0.000 0.396 416 N N 2.430 121.138 118.700 0.014 0.000 2.240 416 N HA 0.534 5.274 4.740 0.001 0.000 0.302 416 N C -0.890 174.630 175.510 0.018 0.000 1.106 416 N CA -1.041 52.018 53.050 0.014 0.000 0.778 416 N CB 2.140 40.631 38.487 0.006 0.000 1.431 416 N HN 0.388 nan 8.380 nan 0.000 0.479 417 G N 0.053 108.871 108.800 0.029 0.000 2.566 417 G HA2 0.348 4.309 3.960 0.001 0.000 0.311 417 G HA3 0.348 4.309 3.960 0.001 0.000 0.311 417 G C -1.280 173.646 174.900 0.043 0.000 1.322 417 G CA -0.346 44.775 45.100 0.035 0.000 0.969 417 G HN 0.550 nan 8.290 nan 0.000 0.490 418 E N 1.383 121.606 120.200 0.038 0.000 2.241 418 E HA 0.342 4.693 4.350 0.001 0.000 0.263 418 E C -1.130 175.506 176.600 0.059 0.000 0.882 418 E CA -0.463 55.961 56.400 0.039 0.000 0.769 418 E CB 2.440 32.150 29.700 0.016 0.000 1.185 418 E HN 0.434 nan 8.360 nan 0.000 0.415 419 E N 1.601 121.853 120.200 0.087 0.000 2.202 419 E HA 0.402 4.752 4.350 0.001 0.000 0.272 419 E C -1.350 175.324 176.600 0.124 0.000 0.951 419 E CA -0.513 55.969 56.400 0.137 0.000 0.813 419 E CB 1.374 31.206 29.700 0.219 0.000 1.151 419 E HN 0.245 nan 8.360 nan 0.000 0.398 420 D N 2.803 123.304 120.400 0.167 0.000 2.319 420 D HA 0.261 4.901 4.640 0.001 0.000 0.237 420 D C -1.871 174.546 176.300 0.196 0.000 1.353 420 D CA -0.437 53.628 54.000 0.109 0.000 0.992 420 D CB -0.097 40.735 40.800 0.052 0.000 1.368 420 D HN 0.305 nan 8.370 nan 0.000 0.564 421 F N 1.819 121.781 119.950 0.021 0.000 2.654 421 F HA 0.689 5.217 4.527 0.001 0.000 0.308 421 F C 0.705 176.518 175.800 0.022 0.000 1.108 421 F CA -0.280 57.733 58.000 0.021 0.000 0.957 421 F CB 1.133 40.149 39.000 0.027 0.000 1.309 421 F HN 0.189 nan 8.300 nan 0.000 0.446 422 S N 1.206 116.864 115.700 -0.071 0.000 4.108 422 S HA -0.372 4.098 4.470 0.001 0.000 0.550 422 S C 0.460 174.899 174.600 -0.268 0.000 1.916 422 S CA 1.814 59.924 58.200 -0.149 0.000 4.207 422 S CB -1.357 61.788 63.200 -0.092 0.000 0.522 422 S HN 1.140 nan 8.310 nan 0.000 0.534 423 I N 1.929 122.296 120.570 -0.340 0.000 3.555 423 I HA 0.325 4.496 4.170 0.001 0.000 0.343 423 I C -0.732 175.195 176.117 -0.317 0.000 1.426 423 I CA 0.087 61.223 61.300 -0.274 0.000 1.157 423 I CB -0.168 37.657 38.000 -0.292 0.000 1.526 423 I HN 0.415 nan 8.210 nan 0.000 0.461 424 D N 1.697 121.847 120.400 -0.417 0.000 2.990 424 D HA 0.358 4.998 4.640 0.001 0.000 0.227 424 D C -1.147 175.026 176.300 -0.212 0.000 1.249 424 D CA -0.514 53.276 54.000 -0.351 0.000 0.891 424 D CB 1.829 42.316 40.800 -0.522 0.000 1.647 424 D HN -0.097 nan 8.370 nan 0.000 0.530 425 R N 2.484 122.911 120.500 -0.121 0.000 2.472 425 R HA 0.449 4.790 4.340 0.001 0.000 0.294 425 R C -0.970 175.285 176.300 -0.074 0.000 1.243 425 R CA -0.387 55.671 56.100 -0.070 0.000 1.023 425 R CB 0.989 31.253 30.300 -0.059 0.000 1.157 425 R HN 0.470 nan 8.270 nan 0.000 0.530 426 T N 1.661 116.202 114.554 -0.022 0.000 2.952 426 T HA 0.583 4.933 4.350 0.001 0.000 0.286 426 T C -0.341 174.351 174.700 -0.014 0.000 1.024 426 T CA -0.646 61.444 62.100 -0.016 0.000 1.029 426 T CB 1.368 70.328 68.868 0.153 0.000 1.094 426 T HN 0.288 nan 8.240 nan 0.000 0.515 427 N N 1.077 119.755 118.700 -0.038 0.000 2.636 427 N HA 0.318 5.058 4.740 0.001 0.000 0.261 427 N C -1.851 173.704 175.510 0.075 0.000 1.195 427 N CA -0.458 52.589 53.050 -0.004 0.000 0.902 427 N CB 2.630 41.075 38.487 -0.069 0.000 1.627 427 N HN 0.567 nan 8.380 nan 0.000 0.491 428 E N 1.662 121.916 120.200 0.090 0.000 2.390 428 E HA 0.508 4.859 4.350 0.001 0.000 0.277 428 E C -1.737 174.892 176.600 0.049 0.000 0.939 428 E CA -0.483 55.987 56.400 0.117 0.000 0.769 428 E CB 1.994 31.786 29.700 0.153 0.000 1.251 428 E HN 0.451 nan 8.360 nan 0.000 0.450 429 L N 2.056 123.300 121.223 0.034 0.000 2.506 429 L HA 0.611 4.952 4.340 0.001 0.000 0.257 429 L C -1.205 175.669 176.870 0.006 0.000 0.964 429 L CA -0.255 54.590 54.840 0.009 0.000 0.836 429 L CB 2.026 44.075 42.059 -0.017 0.000 1.384 429 L HN 0.825 nan 8.230 nan 0.000 0.410 430 T N -0.253 114.304 114.554 0.004 0.000 2.900 430 T HA 0.430 4.780 4.350 0.001 0.000 0.303 430 T C -0.760 173.937 174.700 -0.004 0.000 1.142 430 T CA -0.662 61.439 62.100 0.002 0.000 1.007 430 T CB 2.325 71.201 68.868 0.014 0.000 1.156 430 T HN 0.585 nan 8.240 nan 0.000 0.490 431 Q N 1.266 121.061 119.800 -0.008 0.000 2.259 431 Q HA 0.594 4.934 4.340 0.001 0.000 0.249 431 Q C -0.069 175.930 176.000 -0.003 0.000 0.914 431 Q CA -0.463 55.334 55.803 -0.010 0.000 0.904 431 Q CB 1.451 30.178 28.738 -0.017 0.000 1.213 431 Q HN 1.004 nan 8.270 nan 0.000 0.428 432 A N 0.000 122.819 122.820 -0.002 0.000 2.254 432 A HA 0.000 4.320 4.320 0.001 0.000 0.244 432 A CA 0.000 52.037 52.037 0.000 0.000 0.836 432 A CB 0.000 19.001 19.000 0.001 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486