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 1sb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNILTDFRTH RPATLADAVN ALAAEATLPL GAGTDLLPNL RRGLGHPAAL DATA SEQUENCE VDLTGIDGLA TISTLADGSL RIGAGATLEA IAEHDAIRTT WPALAQAAES DATA SEQUENCE VAGPTHRAAA TLGGNLCQDT RCTFYNQSEW WRSGNGYCLK YKGDKCHVIV DATA SEQUENCE KSDRCYATYH GDVAPALMVL DARAEIVGPA GKRTVPVAQL FRESGAEHLT DATA SEQUENCE LEKGELLAAI EVPPTGAWSA AYSKVRIRDA VDFPLAGVAA ALQRDGDRIA DATA SEQUENCE GLRVAITGSN SAPLMVPVDA LLGGNWDDAA AETLAQLVRK TSNVLRTTIT DATA SEQUENCE GVKYRRRVLL AISRKVVDQL WEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 N N 5.162 123.859 118.700 -0.005 0.000 2.444 2 N HA 0.416 5.156 4.740 0.001 0.000 0.271 2 N C -0.766 174.745 175.510 0.001 0.000 1.069 2 N CA -0.099 52.952 53.050 0.002 0.000 0.965 2 N CB 1.249 39.739 38.487 0.007 0.000 1.092 2 N HN 0.651 nan 8.380 nan 0.000 0.476 3 I N 3.345 123.922 120.570 0.012 0.000 2.618 3 I HA 0.065 4.235 4.170 0.001 0.000 0.284 3 I C 0.357 176.486 176.117 0.021 0.000 1.146 3 I CA 0.421 61.731 61.300 0.015 0.000 1.425 3 I CB 0.312 38.335 38.000 0.039 0.000 1.383 3 I HN 0.258 nan 8.210 nan 0.000 0.562 4 L N 4.746 125.968 121.223 -0.001 0.000 2.415 4 L HA 0.405 4.745 4.340 0.001 0.000 0.256 4 L C 0.180 177.044 176.870 -0.009 0.000 1.010 4 L CA -0.889 53.963 54.840 0.020 0.000 0.826 4 L CB 2.574 44.635 42.059 0.003 0.000 1.405 4 L HN 0.605 nan 8.230 nan 0.000 0.410 5 T N -3.280 111.322 114.554 0.080 0.000 2.856 5 T HA 0.014 4.364 4.350 0.001 0.000 0.306 5 T C 0.214 174.859 174.700 -0.091 0.000 1.062 5 T CA -0.500 61.657 62.100 0.094 0.000 1.083 5 T CB 0.678 69.685 68.868 0.231 0.000 0.984 5 T HN 0.538 nan 8.240 nan 0.000 0.542 6 D N 1.490 121.853 120.400 -0.063 0.000 2.982 6 D HA 0.134 4.774 4.640 0.001 0.000 0.238 6 D C -0.017 176.211 176.300 -0.120 0.000 1.168 6 D CA -0.859 53.048 54.000 -0.155 0.000 0.947 6 D CB -1.317 39.444 40.800 -0.065 0.000 1.147 6 D HN 0.485 nan 8.370 nan 0.000 0.450 7 F N -0.513 119.436 119.950 -0.002 0.000 2.444 7 F HA 0.501 5.029 4.527 0.001 0.000 0.331 7 F C 0.658 176.422 175.800 -0.059 0.000 1.167 7 F CA -1.008 56.980 58.000 -0.019 0.000 1.262 7 F CB 0.349 39.339 39.000 -0.017 0.000 1.196 7 F HN -0.300 nan 8.300 nan 0.000 0.583 8 R N 0.765 121.391 120.500 0.211 0.000 2.459 8 R HA 0.382 4.722 4.340 0.001 0.000 0.281 8 R C -0.789 175.501 176.300 -0.017 0.000 1.050 8 R CA -0.487 55.606 56.100 -0.013 0.000 1.055 8 R CB 1.127 31.310 30.300 -0.195 0.000 1.045 8 R HN 0.797 nan 8.270 nan 0.000 0.495 9 T N 3.937 118.435 114.554 -0.093 0.000 2.842 9 T HA 0.258 4.608 4.350 0.001 0.000 0.308 9 T C -0.461 174.139 174.700 -0.165 0.000 1.041 9 T CA -0.639 61.427 62.100 -0.056 0.000 0.964 9 T CB 0.336 69.267 68.868 0.105 0.000 0.972 9 T HN 0.273 nan 8.240 nan 0.000 0.460 10 H N 2.827 121.927 119.070 0.050 0.000 2.525 10 H HA 0.386 4.942 4.556 0.001 0.000 0.339 10 H C 0.503 175.842 175.328 0.019 0.000 1.109 10 H CA -0.385 55.681 56.048 0.030 0.000 1.352 10 H CB 1.112 30.884 29.762 0.018 0.000 1.461 10 H HN 0.385 nan 8.280 nan 0.000 0.533 11 R N 3.260 123.843 120.500 0.138 0.000 2.651 11 R HA 0.229 4.570 4.340 0.001 0.000 0.282 11 R C -2.397 173.939 176.300 0.059 0.000 1.565 11 R CA -1.575 54.571 56.100 0.076 0.000 1.661 11 R CB 0.916 31.248 30.300 0.053 0.000 1.189 11 R HN 0.501 nan 8.270 nan 0.000 0.621 12 P HA 0.078 nan 4.420 nan 0.000 0.271 12 P C 0.106 177.415 177.300 0.015 0.000 1.218 12 P CA -0.056 63.059 63.100 0.024 0.000 0.780 12 P CB 1.344 33.050 31.700 0.009 0.000 0.901 13 A N 1.644 124.468 122.820 0.008 0.000 2.267 13 A HA 0.240 4.561 4.320 0.001 0.000 0.213 13 A C 0.922 178.506 177.584 -0.001 0.000 1.192 13 A CA 0.891 52.931 52.037 0.005 0.000 0.851 13 A CB -0.302 18.701 19.000 0.005 0.000 0.881 13 A HN 0.714 nan 8.150 nan 0.000 0.494 14 T N -4.815 109.737 114.554 -0.005 0.000 2.864 14 T HA 0.549 4.899 4.350 0.001 0.000 0.299 14 T C 0.723 175.415 174.700 -0.013 0.000 1.166 14 T CA -0.579 61.515 62.100 -0.009 0.000 1.007 14 T CB 0.811 69.673 68.868 -0.011 0.000 1.219 14 T HN -0.074 nan 8.240 nan 0.000 0.506 15 L N 1.067 122.280 121.223 -0.016 0.000 2.083 15 L HA -0.006 4.334 4.340 0.001 0.000 0.209 15 L C 3.176 180.032 176.870 -0.023 0.000 1.083 15 L CA 1.841 56.669 54.840 -0.021 0.000 0.752 15 L CB -0.882 41.163 42.059 -0.023 0.000 0.899 15 L HN 0.975 nan 8.230 nan 0.000 0.433 16 A N -0.141 122.666 122.820 -0.023 0.000 1.883 16 A HA -0.251 4.069 4.320 0.001 0.000 0.217 16 A C 1.961 179.528 177.584 -0.029 0.000 1.186 16 A CA 2.065 54.087 52.037 -0.025 0.000 0.624 16 A CB -0.561 18.425 19.000 -0.022 0.000 0.822 16 A HN 0.369 nan 8.150 nan 0.000 0.444 17 D N 0.010 120.393 120.400 -0.027 0.000 2.117 17 D HA -0.073 4.567 4.640 0.001 0.000 0.197 17 D C 2.261 178.536 176.300 -0.041 0.000 0.987 17 D CA 1.522 55.501 54.000 -0.034 0.000 0.829 17 D CB -0.435 40.350 40.800 -0.024 0.000 0.961 17 D HN 0.431 nan 8.370 nan 0.000 0.460 18 A N 0.741 123.544 122.820 -0.029 0.000 1.877 18 A HA -0.139 4.181 4.320 0.001 0.000 0.216 18 A C 2.581 180.145 177.584 -0.035 0.000 1.186 18 A CA 1.229 53.251 52.037 -0.025 0.000 0.620 18 A CB -0.817 18.174 19.000 -0.016 0.000 0.822 18 A HN 0.139 nan 8.150 nan 0.000 0.443 19 V N 1.207 121.101 119.914 -0.034 0.000 2.332 19 V HA -0.281 3.840 4.120 0.001 0.000 0.248 19 V C 2.286 178.355 176.094 -0.041 0.000 1.055 19 V CA 2.185 64.464 62.300 -0.035 0.000 1.038 19 V CB -0.957 30.846 31.823 -0.033 0.000 0.651 19 V HN 0.577 nan 8.190 nan 0.000 0.450 20 N N 0.616 119.287 118.700 -0.048 0.000 2.166 20 N HA -0.108 4.632 4.740 0.001 0.000 0.186 20 N C 1.876 177.339 175.510 -0.078 0.000 1.019 20 N CA 1.637 54.654 53.050 -0.056 0.000 0.856 20 N CB -0.481 37.972 38.487 -0.057 0.000 0.993 20 N HN 0.502 nan 8.380 nan 0.000 0.426 21 A N 1.156 123.913 122.820 -0.105 0.000 1.930 21 A HA 0.006 4.326 4.320 0.001 0.000 0.217 21 A C 2.200 179.737 177.584 -0.078 0.000 1.175 21 A CA 0.722 52.660 52.037 -0.164 0.000 0.627 21 A CB -0.647 18.218 19.000 -0.226 0.000 0.815 21 A HN 0.215 nan 8.150 nan 0.000 0.443 22 L N -0.623 120.574 121.223 -0.043 0.000 2.633 22 L HA -0.091 4.250 4.340 0.001 0.000 0.235 22 L C 2.727 179.587 176.870 -0.018 0.000 1.163 22 L CA 0.409 55.237 54.840 -0.020 0.000 0.859 22 L CB -0.321 41.725 42.059 -0.021 0.000 0.973 22 L HN 0.456 nan 8.230 nan 0.000 0.451 23 A N 0.306 123.111 122.820 -0.027 0.000 1.968 23 A HA 0.130 4.451 4.320 0.001 0.000 0.217 23 A C 1.577 179.156 177.584 -0.008 0.000 1.169 23 A CA 0.829 52.855 52.037 -0.019 0.000 0.638 23 A CB -0.339 18.646 19.000 -0.025 0.000 0.812 23 A HN 0.324 nan 8.150 nan 0.000 0.446 24 A N 0.307 123.125 122.820 -0.004 0.000 2.448 24 A HA 0.340 4.660 4.320 0.001 0.000 0.239 24 A C 0.219 177.818 177.584 0.026 0.000 1.080 24 A CA -0.250 51.796 52.037 0.015 0.000 0.779 24 A CB 0.003 19.022 19.000 0.031 0.000 1.026 24 A HN 0.574 nan 8.150 nan 0.000 0.499 25 E N -0.005 120.215 120.200 0.033 0.000 2.390 25 E HA 0.369 4.719 4.350 0.001 0.000 0.261 25 E C 0.746 177.376 176.600 0.050 0.000 1.076 25 E CA 0.626 57.048 56.400 0.037 0.000 0.905 25 E CB 0.438 30.161 29.700 0.038 0.000 0.984 25 E HN 1.381 nan 8.360 nan 0.000 0.427 26 A N 2.146 124.996 122.820 0.050 0.000 2.596 26 A HA -0.190 4.131 4.320 0.001 0.000 0.300 26 A C -0.020 177.592 177.584 0.046 0.000 1.495 26 A CA 1.193 53.265 52.037 0.059 0.000 0.769 26 A CB -1.937 17.113 19.000 0.083 0.000 1.047 26 A HN 0.400 nan 8.150 nan 0.000 0.436 27 T N 0.660 115.233 114.554 0.032 0.000 2.792 27 T HA 0.644 4.994 4.350 0.001 0.000 0.280 27 T C -0.079 174.618 174.700 -0.006 0.000 0.990 27 T CA -0.366 61.748 62.100 0.024 0.000 0.960 27 T CB 1.112 70.008 68.868 0.046 0.000 0.939 27 T HN 0.481 nan 8.240 nan 0.000 0.439 28 L N 4.559 125.758 121.223 -0.040 0.000 2.346 28 L HA 0.556 4.897 4.340 0.001 0.000 0.274 28 L C -2.506 174.331 176.870 -0.055 0.000 1.007 28 L CA -2.727 52.081 54.840 -0.053 0.000 0.818 28 L CB 1.936 43.946 42.059 -0.082 0.000 1.284 28 L HN 0.319 nan 8.230 nan 0.000 0.424 29 P HA 0.247 nan 4.420 nan 0.000 0.274 29 P C -1.250 176.024 177.300 -0.042 0.000 1.231 29 P CA -0.317 62.764 63.100 -0.031 0.000 0.790 29 P CB 0.882 32.568 31.700 -0.023 0.000 0.951 30 L N 1.732 122.934 121.223 -0.036 0.000 2.438 30 L HA 0.721 5.061 4.340 0.001 0.000 0.270 30 L C 0.199 177.060 176.870 -0.015 0.000 0.972 30 L CA -0.051 54.766 54.840 -0.039 0.000 0.831 30 L CB 1.360 43.381 42.059 -0.063 0.000 1.273 30 L HN 0.518 nan 8.230 nan 0.000 0.405 31 G N 2.573 111.370 108.800 -0.005 0.000 3.329 31 G HA2 0.455 4.416 3.960 0.001 0.000 0.180 31 G HA3 0.455 4.416 3.960 0.001 0.000 0.180 31 G C 0.623 175.527 174.900 0.006 0.000 1.640 31 G CA 0.116 45.218 45.100 0.004 0.000 1.018 31 G HN 0.899 nan 8.290 nan 0.000 0.581 32 A N -1.296 121.532 122.820 0.013 0.000 2.167 32 A HA 0.408 4.729 4.320 0.001 0.000 0.214 32 A C 1.996 179.591 177.584 0.018 0.000 1.151 32 A CA 1.587 53.633 52.037 0.015 0.000 0.735 32 A CB -0.727 18.284 19.000 0.019 0.000 0.802 32 A HN 2.225 nan 8.150 nan 0.000 0.467 33 G N -1.146 107.665 108.800 0.018 0.000 2.148 33 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 33 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 33 G C 1.040 175.963 174.900 0.038 0.000 0.981 33 G CA 1.451 46.563 45.100 0.019 0.000 0.670 33 G HN 1.261 nan 8.290 nan 0.000 0.528 34 T N -3.197 111.390 114.554 0.055 0.000 2.962 34 T HA 0.074 4.424 4.350 0.001 0.000 0.270 34 T C 1.506 176.258 174.700 0.086 0.000 1.088 34 T CA 1.972 64.128 62.100 0.093 0.000 1.127 34 T CB 0.108 69.062 68.868 0.144 0.000 0.883 34 T HN 0.346 nan 8.240 nan 0.000 0.493 35 D N 0.037 120.478 120.400 0.069 0.000 2.490 35 D HA 0.132 4.772 4.640 0.001 0.000 0.244 35 D C 1.812 178.145 176.300 0.056 0.000 0.979 35 D CA -0.040 54.010 54.000 0.083 0.000 0.924 35 D CB -0.270 40.592 40.800 0.102 0.000 1.075 35 D HN 0.209 nan 8.370 nan 0.000 0.488 36 L N 0.557 121.801 121.223 0.035 0.000 2.056 36 L HA 0.095 4.435 4.340 0.001 0.000 0.207 36 L C 2.009 178.872 176.870 -0.011 0.000 1.078 36 L CA 1.442 56.284 54.840 0.002 0.000 0.749 36 L CB -0.513 41.535 42.059 -0.019 0.000 0.901 36 L HN 0.159 nan 8.230 nan 0.000 0.433 37 L N -0.530 120.697 121.223 0.007 0.000 2.056 37 L HA -0.125 4.215 4.340 0.001 0.000 0.207 37 L C -0.150 176.729 176.870 0.014 0.000 1.078 37 L CA 1.113 55.964 54.840 0.018 0.000 0.749 37 L CB -1.881 40.200 42.059 0.036 0.000 0.901 37 L HN 0.233 nan 8.230 nan 0.000 0.433 38 P HA -0.103 nan 4.420 nan 0.000 0.216 38 P C 0.992 178.275 177.300 -0.029 0.000 1.153 38 P CA 1.200 64.304 63.100 0.007 0.000 0.848 38 P CB -0.011 31.704 31.700 0.026 0.000 0.787 39 N N -0.828 117.846 118.700 -0.043 0.000 2.084 39 N HA -0.087 4.654 4.740 0.001 0.000 0.190 39 N C 1.699 177.140 175.510 -0.116 0.000 1.030 39 N CA 1.075 54.062 53.050 -0.105 0.000 0.849 39 N CB -1.050 37.382 38.487 -0.092 0.000 1.012 39 N HN 0.123 nan 8.380 nan 0.000 0.423 40 L N 0.434 121.609 121.223 -0.079 0.000 2.093 40 L HA -0.060 4.281 4.340 0.001 0.000 0.208 40 L C 2.231 179.073 176.870 -0.046 0.000 1.085 40 L CA 0.913 55.705 54.840 -0.081 0.000 0.755 40 L CB -0.220 41.821 42.059 -0.030 0.000 0.904 40 L HN 0.149 nan 8.230 nan 0.000 0.435 41 R N -0.196 120.296 120.500 -0.013 0.000 2.115 41 R HA -0.091 4.250 4.340 0.001 0.000 0.230 41 R C 2.087 178.391 176.300 0.006 0.000 1.111 41 R CA 0.883 56.988 56.100 0.008 0.000 0.976 41 R CB -0.149 30.161 30.300 0.016 0.000 0.870 41 R HN 0.313 nan 8.270 nan 0.000 0.445 42 R N -0.324 120.164 120.500 -0.021 0.000 2.313 42 R HA 0.045 4.386 4.340 0.001 0.000 0.199 42 R C 0.677 176.991 176.300 0.024 0.000 0.958 42 R CA 0.614 56.709 56.100 -0.007 0.000 1.047 42 R CB 0.556 30.818 30.300 -0.063 0.000 0.955 42 R HN 0.419 nan 8.270 nan 0.000 0.481 43 G N 1.048 109.840 108.800 -0.013 0.000 2.132 43 G HA2 -0.234 3.726 3.960 0.001 0.000 0.234 43 G HA3 -0.234 3.726 3.960 0.001 0.000 0.234 43 G C 0.085 174.984 174.900 -0.000 0.000 0.989 43 G CA -0.389 44.719 45.100 0.013 0.000 0.676 43 G HN 0.230 nan 8.290 nan 0.000 0.522 44 L N 1.010 122.134 121.223 -0.164 0.000 2.466 44 L HA 0.571 4.912 4.340 0.001 0.000 0.248 44 L C 1.068 177.638 176.870 -0.501 0.000 1.240 44 L CA 0.334 54.967 54.840 -0.345 0.000 1.180 44 L CB -0.192 41.589 42.059 -0.463 0.000 1.413 44 L HN 0.827 nan 8.230 nan 0.000 0.406 45 G N 0.345 108.819 108.800 -0.544 0.000 2.379 45 G HA2 0.034 3.994 3.960 0.001 0.000 0.609 45 G HA3 0.034 3.994 3.960 0.001 0.000 0.609 45 G C -1.238 173.505 174.900 -0.262 0.000 1.484 45 G CA -0.983 43.912 45.100 -0.341 0.000 0.921 45 G HN 0.471 nan 8.290 nan 0.000 0.658 46 H N 1.708 120.850 119.070 0.120 0.000 2.429 46 H HA 0.415 4.971 4.556 0.001 0.000 0.231 46 H C -1.966 173.434 175.328 0.121 0.000 1.416 46 H CA -0.760 55.376 56.048 0.145 0.000 1.443 46 H CB 1.231 31.097 29.762 0.173 0.000 1.591 46 H HN 0.590 nan 8.280 nan 0.000 0.507 47 P HA 0.126 nan 4.420 nan 0.000 0.271 47 P C 0.389 177.788 177.300 0.166 0.000 1.218 47 P CA -0.180 62.976 63.100 0.093 0.000 0.780 47 P CB 1.753 33.419 31.700 -0.057 0.000 0.901 48 A N 1.476 124.376 122.820 0.132 0.000 2.169 48 A HA 0.533 4.854 4.320 0.001 0.000 0.210 48 A C 0.882 178.567 177.584 0.169 0.000 1.168 48 A CA 0.926 53.056 52.037 0.154 0.000 0.813 48 A CB -0.156 18.913 19.000 0.116 0.000 0.861 48 A HN 0.825 nan 8.150 nan 0.000 0.481 49 A N -0.971 121.909 122.820 0.101 0.000 2.605 49 A HA 0.635 4.956 4.320 0.001 0.000 0.294 49 A C -1.480 176.039 177.584 -0.109 0.000 1.062 49 A CA -0.436 51.629 52.037 0.046 0.000 0.682 49 A CB 0.551 19.627 19.000 0.127 0.000 1.278 49 A HN 0.228 nan 8.150 nan 0.000 0.410 50 L N 1.058 122.162 121.223 -0.199 0.000 2.362 50 L HA 0.659 4.999 4.340 0.001 0.000 0.271 50 L C -0.930 175.911 176.870 -0.049 0.000 1.002 50 L CA -1.148 53.553 54.840 -0.232 0.000 0.818 50 L CB 2.142 43.919 42.059 -0.469 0.000 1.298 50 L HN 0.460 nan 8.230 nan 0.000 0.420 51 V N 1.263 121.174 119.914 -0.006 0.000 2.293 51 V HA 0.139 4.260 4.120 0.001 0.000 0.275 51 V C -0.303 175.801 176.094 0.017 0.000 1.021 51 V CA -0.576 61.760 62.300 0.059 0.000 0.815 51 V CB 1.287 33.144 31.823 0.056 0.000 1.025 51 V HN 0.627 nan 8.190 nan 0.000 0.448 52 D N 3.993 124.408 120.400 0.026 0.000 2.401 52 D HA 0.155 4.795 4.640 0.001 0.000 0.254 52 D C 0.781 177.090 176.300 0.015 0.000 1.192 52 D CA 0.243 54.251 54.000 0.013 0.000 0.885 52 D CB 1.240 42.054 40.800 0.022 0.000 1.147 52 D HN 0.445 nan 8.370 nan 0.000 0.478 53 L N 2.704 123.930 121.223 0.005 0.000 2.585 53 L HA 0.044 4.384 4.340 0.001 0.000 0.226 53 L C 2.223 179.094 176.870 0.002 0.000 1.113 53 L CA 0.381 55.222 54.840 0.002 0.000 0.876 53 L CB -0.223 41.834 42.059 -0.005 0.000 1.072 53 L HN 0.487 nan 8.230 nan 0.000 0.468 54 T N -3.328 111.229 114.554 0.005 0.000 3.051 54 T HA -0.044 4.306 4.350 0.001 0.000 0.269 54 T C 1.611 176.315 174.700 0.006 0.000 1.127 54 T CA 0.956 63.059 62.100 0.005 0.000 1.107 54 T CB -0.174 68.698 68.868 0.006 0.000 0.898 54 T HN 0.350 nan 8.240 nan 0.000 0.517 55 G N 0.700 109.505 108.800 0.009 0.000 3.126 55 G HA2 0.367 4.328 3.960 0.001 0.000 0.224 55 G HA3 0.367 4.328 3.960 0.001 0.000 0.224 55 G C 0.355 175.260 174.900 0.007 0.000 1.142 55 G CA -0.584 44.522 45.100 0.010 0.000 0.759 55 G HN 0.575 nan 8.290 nan 0.000 0.550 56 I N 2.605 123.177 120.570 0.004 0.000 2.421 56 I HA 0.077 4.247 4.170 0.001 0.000 0.291 56 I C -0.376 175.739 176.117 -0.002 0.000 1.089 56 I CA -0.599 60.700 61.300 -0.000 0.000 1.354 56 I CB 0.610 38.607 38.000 -0.004 0.000 1.413 56 I HN -0.008 nan 8.210 nan 0.000 0.513 57 D N 6.058 126.457 120.400 -0.002 0.000 2.488 57 D HA 0.031 4.671 4.640 0.001 0.000 0.238 57 D C 1.251 177.548 176.300 -0.005 0.000 1.138 57 D CA 1.163 55.161 54.000 -0.002 0.000 0.873 57 D CB 1.127 41.926 40.800 -0.001 0.000 1.183 57 D HN 0.939 nan 8.370 nan 0.000 0.458 58 G N 1.743 110.540 108.800 -0.005 0.000 2.184 58 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 58 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 58 G C 0.943 175.835 174.900 -0.014 0.000 0.975 58 G CA 0.444 45.539 45.100 -0.008 0.000 0.642 58 G HN 0.496 nan 8.290 nan 0.000 0.536 59 L N 0.692 121.907 121.223 -0.014 0.000 2.465 59 L HA 0.620 4.961 4.340 0.001 0.000 0.224 59 L C 2.490 179.347 176.870 -0.022 0.000 1.145 59 L CA 2.495 57.324 54.840 -0.019 0.000 0.834 59 L CB -0.195 41.854 42.059 -0.016 0.000 0.944 59 L HN 0.658 nan 8.230 nan 0.000 0.451 60 A N -2.045 120.765 122.820 -0.017 0.000 2.430 60 A HA 0.275 4.595 4.320 0.001 0.000 0.243 60 A C 0.875 178.447 177.584 -0.020 0.000 1.254 60 A CA -0.131 51.895 52.037 -0.018 0.000 0.914 60 A CB -0.601 18.394 19.000 -0.008 0.000 0.998 60 A HN 0.301 nan 8.150 nan 0.000 0.515 61 T N 1.199 115.740 114.554 -0.020 0.000 2.916 61 T HA 0.409 4.759 4.350 0.001 0.000 0.303 61 T C -0.054 174.622 174.700 -0.040 0.000 1.025 61 T CA 0.793 62.883 62.100 -0.017 0.000 1.142 61 T CB 0.443 69.304 68.868 -0.012 0.000 0.947 61 T HN 0.246 nan 8.240 nan 0.000 0.544 62 I N 3.169 123.718 120.570 -0.035 0.000 2.433 62 I HA 0.505 4.676 4.170 0.001 0.000 0.292 62 I C 0.219 176.313 176.117 -0.038 0.000 1.001 62 I CA -0.507 60.734 61.300 -0.099 0.000 1.119 62 I CB 1.692 39.575 38.000 -0.195 0.000 1.289 62 I HN 0.738 nan 8.210 nan 0.000 0.438 63 S N 2.392 118.051 115.700 -0.069 0.000 2.588 63 S HA 0.605 5.076 4.470 0.001 0.000 0.269 63 S C -0.667 173.923 174.600 -0.018 0.000 1.157 63 S CA -0.836 57.363 58.200 -0.002 0.000 0.824 63 S CB 1.906 65.108 63.200 0.003 0.000 1.126 63 S HN 0.590 nan 8.310 nan 0.000 0.464 64 T N 0.675 115.257 114.554 0.046 0.000 2.758 64 T HA 0.652 5.002 4.350 0.001 0.000 0.285 64 T C -0.080 174.654 174.700 0.056 0.000 0.981 64 T CA -0.695 61.448 62.100 0.072 0.000 0.965 64 T CB 0.531 69.496 68.868 0.162 0.000 0.927 64 T HN 0.429 nan 8.240 nan 0.000 0.448 65 L N 2.418 123.664 121.223 0.039 0.000 2.456 65 L HA 0.487 4.827 4.340 0.001 0.000 0.246 65 L C 2.123 179.021 176.870 0.047 0.000 1.238 65 L CA 0.384 55.242 54.840 0.031 0.000 0.826 65 L CB -0.423 41.644 42.059 0.014 0.000 1.150 65 L HN 0.883 nan 8.230 nan 0.000 0.514 66 A N 0.613 123.454 122.820 0.034 0.000 1.851 66 A HA -0.195 4.125 4.320 0.001 0.000 0.216 66 A C 1.363 178.974 177.584 0.044 0.000 1.195 66 A CA 1.777 53.835 52.037 0.035 0.000 0.622 66 A CB -0.960 18.055 19.000 0.024 0.000 0.831 66 A HN 0.875 nan 8.150 nan 0.000 0.444 67 D N -1.386 119.041 120.400 0.046 0.000 2.358 67 D HA 0.249 4.889 4.640 0.001 0.000 0.241 67 D C 1.096 177.445 176.300 0.082 0.000 1.094 67 D CA 0.941 54.973 54.000 0.054 0.000 0.907 67 D CB -0.928 39.900 40.800 0.047 0.000 0.893 67 D HN 0.956 nan 8.370 nan 0.000 0.528 68 G N -0.642 108.218 108.800 0.100 0.000 2.159 68 G HA2 -0.288 3.672 3.960 0.001 0.000 0.256 68 G HA3 -0.288 3.672 3.960 0.001 0.000 0.256 68 G C 0.384 175.439 174.900 0.259 0.000 0.977 68 G CA 0.277 45.472 45.100 0.158 0.000 0.652 68 G HN 0.464 nan 8.290 nan 0.000 0.531 69 S N -0.532 115.270 115.700 0.170 0.000 2.585 69 S HA 0.574 5.044 4.470 0.001 0.000 0.273 69 S C 0.191 174.797 174.600 0.010 0.000 1.339 69 S CA -0.172 58.104 58.200 0.126 0.000 1.028 69 S CB 1.413 64.634 63.200 0.034 0.000 0.906 69 S HN 0.903 nan 8.310 nan 0.000 0.528 70 L N 3.236 124.302 121.223 -0.262 0.000 2.289 70 L HA 0.574 4.914 4.340 0.001 0.000 0.285 70 L C -0.068 176.606 176.870 -0.327 0.000 1.049 70 L CA -0.098 54.450 54.840 -0.488 0.000 0.804 70 L CB 0.976 42.300 42.059 -1.226 0.000 1.195 70 L HN 0.589 nan 8.230 nan 0.000 0.428 71 R N 5.823 126.184 120.500 -0.231 0.000 2.393 71 R HA 0.645 4.985 4.340 0.001 0.000 0.315 71 R C -1.601 174.590 176.300 -0.180 0.000 0.952 71 R CA -0.529 55.467 56.100 -0.174 0.000 0.842 71 R CB 0.899 31.136 30.300 -0.105 0.000 1.163 71 R HN 0.772 nan 8.270 nan 0.000 0.450 72 I N 3.833 124.297 120.570 -0.176 0.000 2.410 72 I HA 0.316 4.486 4.170 0.001 0.000 0.286 72 I C 0.801 176.853 176.117 -0.108 0.000 1.009 72 I CA -0.981 60.224 61.300 -0.157 0.000 1.111 72 I CB 2.008 39.899 38.000 -0.183 0.000 1.262 72 I HN 0.722 nan 8.210 nan 0.000 0.443 73 G N 3.429 112.179 108.800 -0.084 0.000 2.554 73 G HA2 0.288 4.248 3.960 0.001 0.000 0.238 73 G HA3 0.288 4.248 3.960 0.001 0.000 0.238 73 G C 0.996 175.862 174.900 -0.057 0.000 1.259 73 G CA 0.077 45.141 45.100 -0.062 0.000 0.843 73 G HN 0.850 nan 8.290 nan 0.000 0.582 74 A N 1.173 123.965 122.820 -0.048 0.000 2.125 74 A HA 0.101 4.421 4.320 0.001 0.000 0.219 74 A C 2.350 179.917 177.584 -0.027 0.000 1.156 74 A CA 1.875 53.888 52.037 -0.039 0.000 0.671 74 A CB -0.230 18.749 19.000 -0.036 0.000 0.794 74 A HN 1.031 nan 8.150 nan 0.000 0.459 75 G N -0.990 107.795 108.800 -0.025 0.000 2.985 75 G HA2 0.391 4.351 3.960 0.001 0.000 0.209 75 G HA3 0.391 4.351 3.960 0.001 0.000 0.209 75 G C 0.664 175.555 174.900 -0.016 0.000 1.165 75 G CA 0.503 45.593 45.100 -0.016 0.000 0.776 75 G HN 0.746 nan 8.290 nan 0.000 0.541 76 A N 1.063 123.867 122.820 -0.026 0.000 2.498 76 A HA 0.510 4.831 4.320 0.001 0.000 0.239 76 A C 1.032 178.607 177.584 -0.016 0.000 1.068 76 A CA 0.461 52.484 52.037 -0.025 0.000 0.766 76 A CB -0.003 18.968 19.000 -0.048 0.000 1.003 76 A HN 0.512 nan 8.150 nan 0.000 0.497 77 T N 0.653 115.204 114.554 -0.005 0.000 2.904 77 T HA 0.431 4.781 4.350 0.001 0.000 0.290 77 T C 1.173 175.874 174.700 0.001 0.000 1.018 77 T CA -0.610 61.491 62.100 0.002 0.000 1.075 77 T CB 0.516 69.389 68.868 0.009 0.000 0.986 77 T HN 0.415 nan 8.240 nan 0.000 0.523 78 L N 0.458 121.683 121.223 0.004 0.000 2.131 78 L HA -0.052 4.288 4.340 0.001 0.000 0.210 78 L C 2.965 179.843 176.870 0.014 0.000 1.092 78 L CA 1.722 56.564 54.840 0.003 0.000 0.759 78 L CB -0.607 41.453 42.059 0.001 0.000 0.903 78 L HN 0.906 nan 8.230 nan 0.000 0.435 79 E N 0.729 120.941 120.200 0.019 0.000 2.047 79 E HA -0.230 4.120 4.350 0.001 0.000 0.191 79 E C 2.263 178.885 176.600 0.037 0.000 0.987 79 E CA 1.186 57.602 56.400 0.027 0.000 0.799 79 E CB 0.013 29.727 29.700 0.023 0.000 0.752 79 E HN 0.421 nan 8.360 nan 0.000 0.449 80 A N 1.249 124.091 122.820 0.036 0.000 1.908 80 A HA -0.171 4.150 4.320 0.001 0.000 0.218 80 A C 2.193 179.825 177.584 0.080 0.000 1.181 80 A CA 1.443 53.516 52.037 0.059 0.000 0.627 80 A CB -0.653 18.375 19.000 0.047 0.000 0.818 80 A HN 0.366 nan 8.150 nan 0.000 0.445 81 I N -0.372 120.219 120.570 0.034 0.000 2.179 81 I HA -0.259 3.911 4.170 0.001 0.000 0.242 81 I C 2.861 179.017 176.117 0.065 0.000 1.088 81 I CA 1.114 62.424 61.300 0.017 0.000 1.357 81 I CB -0.318 37.666 38.000 -0.026 0.000 1.051 81 I HN 0.353 nan 8.210 nan 0.000 0.409 82 A N -0.021 122.833 122.820 0.056 0.000 2.121 82 A HA -0.142 4.179 4.320 0.001 0.000 0.218 82 A C 1.995 179.626 177.584 0.080 0.000 1.154 82 A CA 1.347 53.423 52.037 0.064 0.000 0.679 82 A CB -0.388 18.641 19.000 0.047 0.000 0.795 82 A HN 0.497 nan 8.150 nan 0.000 0.458 83 E N -1.527 118.727 120.200 0.090 0.000 2.473 83 E HA 0.031 4.382 4.350 0.001 0.000 0.204 83 E C 0.068 176.730 176.600 0.104 0.000 0.994 83 E CA -0.364 56.085 56.400 0.080 0.000 0.945 83 E CB 0.039 29.772 29.700 0.056 0.000 0.990 83 E HN 0.655 nan 8.360 nan 0.000 0.493 84 H N 2.364 121.457 119.070 0.038 0.000 3.091 84 H HA -0.044 4.512 4.556 0.001 0.000 0.289 84 H C 0.340 175.707 175.328 0.065 0.000 0.995 84 H CA 0.321 56.397 56.048 0.047 0.000 1.461 84 H CB 0.616 30.405 29.762 0.044 0.000 1.510 84 H HN 0.102 nan 8.280 nan 0.000 0.546 85 D N 4.518 124.857 120.400 -0.101 0.000 2.116 85 D HA -0.164 4.476 4.640 0.001 0.000 0.193 85 D C 1.989 178.337 176.300 0.081 0.000 0.998 85 D CA 1.647 55.636 54.000 -0.018 0.000 0.836 85 D CB -0.155 40.605 40.800 -0.067 0.000 0.951 85 D HN 0.730 nan 8.370 nan 0.000 0.449 86 A N 0.645 123.536 122.820 0.118 0.000 1.902 86 A HA -0.134 4.186 4.320 0.001 0.000 0.217 86 A C 2.420 180.277 177.584 0.454 0.000 1.181 86 A CA 0.898 53.110 52.037 0.291 0.000 0.623 86 A CB -0.656 18.583 19.000 0.399 0.000 0.818 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 I N -1.045 119.879 120.570 0.590 0.000 2.252 87 I HA -0.250 3.921 4.170 0.001 0.000 0.245 87 I C 2.732 179.051 176.117 0.338 0.000 1.102 87 I CA 1.345 62.942 61.300 0.496 0.000 1.385 87 I CB -0.341 37.811 38.000 0.253 0.000 1.064 87 I HN 0.289 nan 8.210 nan 0.000 0.414 88 R N 0.246 120.886 120.500 0.233 0.000 2.115 88 R HA -0.135 4.206 4.340 0.001 0.000 0.230 88 R C 2.400 178.761 176.300 0.102 0.000 1.111 88 R CA 1.963 58.151 56.100 0.147 0.000 0.976 88 R CB -0.466 29.899 30.300 0.108 0.000 0.870 88 R HN 0.522 nan 8.270 nan 0.000 0.445 89 T N -3.089 111.516 114.554 0.085 0.000 2.976 89 T HA 0.027 4.377 4.350 0.001 0.000 0.257 89 T C 1.829 176.495 174.700 -0.058 0.000 1.051 89 T CA 1.216 63.325 62.100 0.015 0.000 1.141 89 T CB 0.075 68.943 68.868 0.000 0.000 0.881 89 T HN 0.021 nan 8.240 nan 0.000 0.461 90 T N -0.381 114.108 114.554 -0.108 0.000 3.033 90 T HA 0.169 4.520 4.350 0.001 0.000 0.248 90 T C 0.281 174.677 174.700 -0.506 0.000 1.040 90 T CA 0.078 61.902 62.100 -0.459 0.000 1.133 90 T CB 0.039 68.312 68.868 -0.991 0.000 0.895 90 T HN 0.483 nan 8.240 nan 0.000 0.465 91 W N 2.861 124.184 121.300 0.039 0.000 1.639 91 W HA 0.278 4.938 4.660 0.001 0.000 0.307 91 W C -2.108 174.431 176.519 0.032 0.000 0.809 91 W CA -2.069 55.293 57.345 0.028 0.000 2.583 91 W CB 0.055 29.521 29.460 0.009 0.000 2.213 91 W HN 0.195 nan 8.180 nan 0.000 0.549 92 P HA -0.259 nan 4.420 nan 0.000 0.217 92 P C 1.600 178.984 177.300 0.139 0.000 1.148 92 P CA 2.485 65.668 63.100 0.138 0.000 0.834 92 P CB 0.144 31.896 31.700 0.087 0.000 0.783 93 A N -0.174 122.734 122.820 0.147 0.000 1.933 93 A HA -0.169 4.152 4.320 0.001 0.000 0.218 93 A C 2.238 179.887 177.584 0.108 0.000 1.175 93 A CA 1.604 53.727 52.037 0.143 0.000 0.628 93 A CB -1.537 17.547 19.000 0.140 0.000 0.814 93 A HN 0.223 nan 8.150 nan 0.000 0.444 94 L N -0.363 120.923 121.223 0.104 0.000 2.056 94 L HA 0.021 4.361 4.340 0.001 0.000 0.207 94 L C 2.573 179.468 176.870 0.041 0.000 1.078 94 L CA 2.218 57.083 54.840 0.041 0.000 0.749 94 L CB -0.849 41.230 42.059 0.033 0.000 0.901 94 L HN 0.298 nan 8.230 nan 0.000 0.433 95 A N -1.135 121.737 122.820 0.087 0.000 1.930 95 A HA -0.214 4.107 4.320 0.001 0.000 0.217 95 A C 2.187 179.818 177.584 0.079 0.000 1.175 95 A CA 1.622 53.708 52.037 0.081 0.000 0.627 95 A CB -0.504 18.561 19.000 0.108 0.000 0.815 95 A HN 0.648 nan 8.150 nan 0.000 0.443 96 Q N -0.548 119.313 119.800 0.102 0.000 2.050 96 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 96 Q C 2.462 178.555 176.000 0.154 0.000 0.980 96 Q CA 1.551 57.434 55.803 0.134 0.000 0.840 96 Q CB -0.396 28.449 28.738 0.177 0.000 0.898 96 Q HN 0.668 nan 8.270 nan 0.000 0.424 97 A N 0.980 123.858 122.820 0.097 0.000 1.902 97 A HA -0.143 4.177 4.320 0.001 0.000 0.217 97 A C 2.291 179.856 177.584 -0.032 0.000 1.181 97 A CA 1.644 53.648 52.037 -0.055 0.000 0.623 97 A CB -0.931 17.796 19.000 -0.456 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.499 122.307 122.820 -0.023 0.000 1.902 98 A HA -0.207 4.113 4.320 0.001 0.000 0.217 98 A C 2.014 179.604 177.584 0.009 0.000 1.181 98 A CA 1.846 53.874 52.037 -0.014 0.000 0.623 98 A CB -0.549 18.447 19.000 -0.006 0.000 0.818 98 A HN 0.652 nan 8.150 nan 0.000 0.443 99 E N 0.160 120.380 120.200 0.034 0.000 2.204 99 E HA -0.134 4.216 4.350 0.001 0.000 0.194 99 E C 1.962 178.586 176.600 0.040 0.000 0.989 99 E CA 1.119 57.543 56.400 0.039 0.000 0.824 99 E CB -0.066 29.665 29.700 0.052 0.000 0.756 99 E HN 0.755 nan 8.360 nan 0.000 0.477 100 S N -0.549 115.190 115.700 0.064 0.000 2.561 100 S HA 0.031 4.501 4.470 0.001 0.000 0.225 100 S C 0.735 175.346 174.600 0.018 0.000 0.977 100 S CA -0.249 57.996 58.200 0.074 0.000 0.926 100 S CB 0.171 63.480 63.200 0.182 0.000 0.769 100 S HN -0.028 nan 8.310 nan 0.000 0.533 101 V N 3.037 122.939 119.914 -0.019 0.000 2.508 101 V HA 0.551 4.671 4.120 0.001 0.000 0.281 101 V C 1.355 177.356 176.094 -0.155 0.000 1.041 101 V CA 0.013 62.253 62.300 -0.101 0.000 1.016 101 V CB -0.582 31.184 31.823 -0.094 0.000 0.984 101 V HN 0.784 nan 8.190 nan 0.000 0.478 102 A N 4.879 127.519 122.820 -0.299 0.000 5.476 102 A HA -0.151 4.170 4.320 0.001 0.000 0.327 102 A C 0.964 178.451 177.584 -0.161 0.000 1.778 102 A CA 1.318 53.118 52.037 -0.395 0.000 0.721 102 A CB -1.691 16.917 19.000 -0.654 0.000 1.388 102 A HN 1.848 nan 8.150 nan 0.000 0.397 103 G N -2.647 106.158 108.800 0.008 0.000 2.568 103 G HA2 0.586 4.547 3.960 0.001 0.000 0.313 103 G HA3 0.586 4.547 3.960 0.001 0.000 0.313 103 G C -1.265 173.725 174.900 0.150 0.000 1.227 103 G CA -0.306 44.889 45.100 0.158 0.000 0.979 103 G HN 0.617 nan 8.290 nan 0.000 0.486 104 P HA -0.102 nan 4.420 nan 0.000 0.216 104 P C 1.612 178.926 177.300 0.023 0.000 1.150 104 P CA 1.446 64.570 63.100 0.040 0.000 0.837 104 P CB 0.179 31.892 31.700 0.022 0.000 0.786 105 T N -0.779 113.769 114.554 -0.011 0.000 2.777 105 T HA -0.119 4.231 4.350 0.001 0.000 0.266 105 T C 1.642 176.280 174.700 -0.104 0.000 1.040 105 T CA 1.501 63.549 62.100 -0.086 0.000 1.141 105 T CB -0.950 67.820 68.868 -0.164 0.000 0.868 105 T HN 0.309 nan 8.240 nan 0.000 0.444 106 H N 1.129 120.178 119.070 -0.034 0.000 2.353 106 H HA 0.081 4.637 4.556 0.001 0.000 0.300 106 H C 2.516 177.824 175.328 -0.034 0.000 1.090 106 H CA 1.158 57.182 56.048 -0.040 0.000 1.327 106 H CB -0.068 29.654 29.762 -0.066 0.000 1.383 106 H HN 0.185 nan 8.280 nan 0.000 0.508 107 R N 0.358 120.919 120.500 0.103 0.000 2.152 107 R HA -0.021 4.319 4.340 0.001 0.000 0.232 107 R C 2.347 178.664 176.300 0.027 0.000 1.117 107 R CA 0.770 56.899 56.100 0.047 0.000 0.981 107 R CB -0.172 30.148 30.300 0.034 0.000 0.870 107 R HN 0.320 nan 8.270 nan 0.000 0.451 108 A N 0.648 123.478 122.820 0.017 0.000 2.070 108 A HA -0.020 4.300 4.320 0.001 0.000 0.220 108 A C 1.996 179.583 177.584 0.005 0.000 1.159 108 A CA 1.751 53.791 52.037 0.006 0.000 0.656 108 A CB -0.088 18.908 19.000 -0.006 0.000 0.800 108 A HN 0.391 nan 8.150 nan 0.000 0.453 109 A N -1.567 121.257 122.820 0.008 0.000 2.140 109 A HA 0.669 4.990 4.320 0.001 0.000 0.199 109 A C 1.252 178.846 177.584 0.015 0.000 1.416 109 A CA 0.723 52.765 52.037 0.008 0.000 1.018 109 A CB -0.679 18.321 19.000 0.001 0.000 1.117 109 A HN 1.142 nan 8.150 nan 0.000 0.480 110 A N 1.575 124.411 122.820 0.027 0.000 2.584 110 A HA 0.437 4.757 4.320 0.001 0.000 0.239 110 A C 0.887 178.480 177.584 0.016 0.000 1.043 110 A CA 0.942 52.996 52.037 0.028 0.000 0.756 110 A CB -0.618 18.403 19.000 0.034 0.000 0.963 110 A HN 0.954 nan 8.150 nan 0.000 0.511 111 T N 0.704 115.267 114.554 0.015 0.000 2.912 111 T HA 0.425 4.775 4.350 0.001 0.000 0.280 111 T C 1.046 175.751 174.700 0.008 0.000 0.989 111 T CA -0.257 61.848 62.100 0.007 0.000 0.995 111 T CB 0.806 69.676 68.868 0.005 0.000 1.077 111 T HN 0.691 nan 8.240 nan 0.000 0.531 112 L N 1.734 122.955 121.223 -0.004 0.000 2.027 112 L HA 0.241 4.581 4.340 0.001 0.000 0.206 112 L C 2.526 179.404 176.870 0.014 0.000 1.074 112 L CA 2.444 57.281 54.840 -0.004 0.000 0.745 112 L CB -1.463 40.577 42.059 -0.031 0.000 0.898 112 L HN 0.959 nan 8.230 nan 0.000 0.433 113 G N -1.044 107.758 108.800 0.005 0.000 2.422 113 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 113 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 113 G C 1.489 176.414 174.900 0.041 0.000 1.146 113 G CA 0.571 45.677 45.100 0.011 0.000 0.769 113 G HN 0.601 nan 8.290 nan 0.000 0.547 114 G N 0.408 109.232 108.800 0.040 0.000 2.408 114 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 114 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 114 G C 1.656 176.610 174.900 0.091 0.000 1.150 114 G CA 0.988 46.123 45.100 0.059 0.000 0.776 114 G HN 0.471 nan 8.290 nan 0.000 0.542 115 N N 0.438 119.185 118.700 0.079 0.000 2.120 115 N HA -0.042 4.698 4.740 0.001 0.000 0.188 115 N C 2.323 177.947 175.510 0.191 0.000 1.024 115 N CA 0.910 54.017 53.050 0.094 0.000 0.852 115 N CB -0.128 38.390 38.487 0.052 0.000 1.003 115 N HN 0.320 nan 8.380 nan 0.000 0.424 116 L N 0.324 121.677 121.223 0.217 0.000 2.056 116 L HA -0.104 4.236 4.340 0.001 0.000 0.207 116 L C 2.151 179.316 176.870 0.491 0.000 1.078 116 L CA 0.764 55.836 54.840 0.387 0.000 0.749 116 L CB -0.263 41.949 42.059 0.255 0.000 0.901 116 L HN 0.247 nan 8.230 nan 0.000 0.433 117 C N 0.201 119.673 119.300 0.287 0.000 2.578 117 C HA 0.054 4.514 4.460 0.001 0.000 0.285 117 C C 1.377 176.576 174.990 0.349 0.000 1.297 117 C CA -0.810 58.371 59.018 0.271 0.000 1.690 117 C CB -1.955 25.843 27.740 0.098 0.000 1.773 117 C HN 0.469 nan 8.230 nan 0.000 0.594 118 Q N 1.100 121.109 119.800 0.349 0.000 2.479 118 Q HA 0.100 4.441 4.340 0.001 0.000 0.267 118 Q C -0.452 175.738 176.000 0.317 0.000 1.071 118 Q CA 0.342 56.297 55.803 0.254 0.000 0.935 118 Q CB 0.595 29.425 28.738 0.154 0.000 1.295 118 Q HN 0.294 nan 8.270 nan 0.000 0.476 119 D N 1.102 121.608 120.400 0.176 0.000 2.344 119 D HA 0.117 4.758 4.640 0.001 0.000 0.244 119 D C -0.427 175.787 176.300 -0.143 0.000 1.134 119 D CA -0.035 54.010 54.000 0.074 0.000 0.930 119 D CB 1.083 41.970 40.800 0.146 0.000 1.175 119 D HN 0.664 nan 8.370 nan 0.000 0.437 120 T N 0.036 114.383 114.554 -0.345 0.000 2.868 120 T HA 0.527 4.878 4.350 0.001 0.000 0.292 120 T C 0.405 175.019 174.700 -0.143 0.000 1.028 120 T CA -0.611 61.331 62.100 -0.264 0.000 1.059 120 T CB 0.851 69.542 68.868 -0.295 0.000 0.991 120 T HN 0.330 nan 8.240 nan 0.000 0.531 121 R N -0.302 120.145 120.500 -0.088 0.000 2.807 121 R HA 0.779 5.119 4.340 0.001 0.000 0.276 121 R C -1.161 175.152 176.300 0.021 0.000 0.979 121 R CA -0.904 55.164 56.100 -0.054 0.000 0.928 121 R CB 1.942 32.061 30.300 -0.301 0.000 1.191 121 R HN 0.834 nan 8.270 nan 0.000 0.471 122 C N 0.612 119.958 119.300 0.078 0.000 3.241 122 C HA 0.218 4.679 4.460 0.001 0.000 0.348 122 C C 1.575 176.616 174.990 0.084 0.000 1.180 122 C CA -0.303 58.787 59.018 0.121 0.000 1.273 122 C CB 1.593 29.445 27.740 0.188 0.000 1.620 122 C HN 1.056 nan 8.230 nan 0.000 0.510 123 T N 0.145 114.705 114.554 0.010 0.000 3.051 123 T HA 0.035 4.385 4.350 0.001 0.000 0.269 123 T C 0.908 175.382 174.700 -0.378 0.000 1.127 123 T CA 1.263 63.239 62.100 -0.206 0.000 1.107 123 T CB -0.385 68.322 68.868 -0.268 0.000 0.898 123 T HN 0.677 nan 8.240 nan 0.000 0.517 124 F N -0.875 119.096 119.950 0.036 0.000 2.749 124 F HA 0.365 4.892 4.527 0.001 0.000 0.300 124 F C 1.778 177.689 175.800 0.185 0.000 1.103 124 F CA -0.714 57.379 58.000 0.154 0.000 1.342 124 F CB 0.050 39.293 39.000 0.405 0.000 1.098 124 F HN 0.147 nan 8.300 nan 0.000 0.586 125 Y N 0.164 120.530 120.300 0.109 0.000 2.506 125 Y HA 0.267 4.818 4.550 0.001 0.000 0.287 125 Y C 0.892 176.779 175.900 -0.021 0.000 1.147 125 Y CA 0.398 58.558 58.100 0.101 0.000 1.241 125 Y CB -0.032 38.490 38.460 0.103 0.000 1.279 125 Y HN -0.263 nan 8.280 nan 0.000 0.527 126 N N 3.128 121.768 118.700 -0.100 0.000 3.050 126 N HA 0.071 4.811 4.740 0.001 0.000 0.289 126 N C -0.929 174.396 175.510 -0.308 0.000 1.209 126 N CA 0.390 53.291 53.050 -0.247 0.000 1.154 126 N CB 0.143 38.536 38.487 -0.157 0.000 1.444 126 N HN 0.464 nan 8.380 nan 0.000 0.529 127 Q N -0.373 119.236 119.800 -0.318 0.000 2.565 127 Q HA 0.274 4.614 4.340 0.001 0.000 0.294 127 Q C -0.093 175.847 176.000 -0.100 0.000 1.005 127 Q CA -0.654 54.922 55.803 -0.378 0.000 0.771 127 Q CB 1.569 29.783 28.738 -0.875 0.000 1.486 127 Q HN 0.416 nan 8.270 nan 0.000 0.422 128 S N -0.406 115.322 115.700 0.047 0.000 2.608 128 S HA 0.043 4.514 4.470 0.001 0.000 0.261 128 S C 1.040 175.807 174.600 0.278 0.000 1.314 128 S CA 0.068 58.379 58.200 0.185 0.000 0.992 128 S CB 0.964 64.333 63.200 0.281 0.000 0.935 128 S HN 0.697 nan 8.310 nan 0.000 0.564 129 E N 0.688 121.055 120.200 0.278 0.000 2.085 129 E HA -0.168 4.182 4.350 0.001 0.000 0.194 129 E C 1.675 178.456 176.600 0.302 0.000 0.994 129 E CA 1.908 58.499 56.400 0.317 0.000 0.801 129 E CB -0.603 29.278 29.700 0.302 0.000 0.743 129 E HN 0.857 nan 8.360 nan 0.000 0.453 130 W N -0.223 121.170 121.300 0.156 0.000 2.335 130 W HA -0.178 4.482 4.660 0.001 0.000 0.311 130 W C 2.038 178.632 176.519 0.124 0.000 1.213 130 W CA 1.989 59.402 57.345 0.112 0.000 1.274 130 W CB -0.921 28.598 29.460 0.098 0.000 1.148 130 W HN 0.265 nan 8.180 nan 0.000 0.498 131 W N 1.336 122.588 121.300 -0.080 0.000 2.355 131 W HA -0.180 4.480 4.660 0.001 0.000 0.309 131 W C 2.605 178.922 176.519 -0.337 0.000 1.206 131 W CA 2.603 59.724 57.345 -0.373 0.000 1.284 131 W CB -0.359 29.100 29.460 -0.003 0.000 1.145 131 W HN -0.246 nan 8.180 nan 0.000 0.502 132 R N -0.069 120.632 120.500 0.336 0.000 2.062 132 R HA -0.139 4.202 4.340 0.001 0.000 0.229 132 R C 2.575 178.632 176.300 -0.405 0.000 1.128 132 R CA 1.918 58.144 56.100 0.211 0.000 0.960 132 R CB -0.964 29.562 30.300 0.377 0.000 0.855 132 R HN 0.255 nan 8.270 nan 0.000 0.432 133 S N 0.078 115.435 115.700 -0.570 0.000 2.399 133 S HA -0.084 4.386 4.470 0.001 0.000 0.231 133 S C 2.188 176.430 174.600 -0.598 0.000 1.022 133 S CA 1.120 58.752 58.200 -0.946 0.000 0.983 133 S CB -0.584 62.409 63.200 -0.345 0.000 0.803 133 S HN 0.441 nan 8.310 nan 0.000 0.480 134 G N 1.600 110.063 108.800 -0.561 0.000 2.448 134 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 134 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 134 G C 1.305 175.895 174.900 -0.517 0.000 1.127 134 G CA 0.657 45.408 45.100 -0.581 0.000 0.766 134 G HN 0.648 nan 8.290 nan 0.000 0.552 135 N N -0.034 118.351 118.700 -0.524 0.000 2.270 135 N HA 0.146 4.887 4.740 0.001 0.000 0.198 135 N C 1.433 176.785 175.510 -0.264 0.000 1.117 135 N CA 0.586 53.377 53.050 -0.432 0.000 0.845 135 N CB 0.046 38.236 38.487 -0.495 0.000 0.980 135 N HN 0.262 nan 8.380 nan 0.000 0.486 136 G N 0.928 109.555 108.800 -0.288 0.000 2.137 136 G HA2 -0.325 3.636 3.960 0.001 0.000 0.237 136 G HA3 -0.325 3.636 3.960 0.001 0.000 0.237 136 G C -0.060 174.883 174.900 0.073 0.000 1.002 136 G CA 0.420 45.448 45.100 -0.120 0.000 0.702 136 G HN 0.503 nan 8.290 nan 0.000 0.515 137 Y N -2.742 117.645 120.300 0.146 0.000 2.914 137 Y HA -0.243 4.307 4.550 0.001 0.000 0.465 137 Y C 1.565 177.661 175.900 0.326 0.000 1.209 137 Y CA 1.545 59.778 58.100 0.222 0.000 2.458 137 Y CB -1.571 36.960 38.460 0.118 0.000 1.245 137 Y HN 1.725 nan 8.280 nan 0.000 0.635 138 C N -2.913 116.657 119.300 0.449 0.000 3.295 138 C HA 0.555 5.015 4.460 0.001 0.000 0.341 138 C C 0.716 175.785 174.990 0.132 0.000 1.418 138 C CA -0.636 58.522 59.018 0.233 0.000 1.240 138 C CB 0.322 28.201 27.740 0.231 0.000 1.562 138 C HN 1.107 nan 8.230 nan 0.000 0.457 139 L N 2.058 123.287 121.223 0.010 0.000 2.051 139 L HA -0.095 4.245 4.340 0.001 0.000 0.214 139 L C 2.619 179.523 176.870 0.056 0.000 1.076 139 L CA 2.734 57.581 54.840 0.011 0.000 0.758 139 L CB -0.867 41.172 42.059 -0.034 0.000 0.890 139 L HN 0.940 nan 8.230 nan 0.000 0.433 140 K N -2.267 118.175 120.400 0.070 0.000 2.152 140 K HA -0.205 4.116 4.320 0.001 0.000 0.206 140 K C -0.470 176.289 176.600 0.265 0.000 1.048 140 K CA 1.213 57.542 56.287 0.071 0.000 0.933 140 K CB 0.053 32.489 32.500 -0.106 0.000 0.721 140 K HN 0.330 nan 8.250 nan 0.000 0.447 141 Y N -0.221 120.171 120.300 0.152 0.000 2.348 141 Y HA 0.158 4.709 4.550 0.001 0.000 0.321 141 Y C -0.820 175.146 175.900 0.111 0.000 1.163 141 Y CA -1.277 56.924 58.100 0.168 0.000 1.070 141 Y CB 1.114 39.759 38.460 0.309 0.000 1.250 141 Y HN 0.116 nan 8.280 nan 0.000 0.425 142 K N 1.963 122.058 120.400 -0.508 0.000 3.426 142 K HA -0.217 4.103 4.320 0.001 0.000 0.315 142 K C 0.364 176.834 176.600 -0.216 0.000 1.293 142 K CA 1.353 57.276 56.287 -0.608 0.000 0.955 142 K CB -1.199 30.532 32.500 -1.280 0.000 1.238 142 K HN 0.887 nan 8.250 nan 0.000 0.441 143 G N 0.201 109.009 108.800 0.012 0.000 3.176 143 G HA2 0.467 4.428 3.960 0.001 0.000 0.272 143 G HA3 0.467 4.428 3.960 0.001 0.000 0.272 143 G C -0.591 174.335 174.900 0.043 0.000 1.349 143 G CA 0.069 45.236 45.100 0.112 0.000 0.953 143 G HN 0.106 nan 8.290 nan 0.000 0.559 144 D N -1.750 118.669 120.400 0.032 0.000 2.538 144 D HA 0.149 4.789 4.640 0.001 0.000 0.241 144 D C 0.299 176.574 176.300 -0.040 0.000 1.297 144 D CA -0.128 53.869 54.000 -0.004 0.000 0.804 144 D CB 0.455 41.255 40.800 -0.000 0.000 1.122 144 D HN 0.396 nan 8.370 nan 0.000 0.519 145 K N 0.132 120.477 120.400 -0.092 0.000 2.316 145 K HA 0.542 4.863 4.320 0.001 0.000 0.251 145 K C -1.377 174.971 176.600 -0.420 0.000 0.934 145 K CA -0.840 55.327 56.287 -0.200 0.000 0.802 145 K CB 2.339 34.739 32.500 -0.167 0.000 1.171 145 K HN 0.089 nan 8.250 nan 0.000 0.426 146 C N 4.969 124.073 119.300 -0.326 0.000 2.330 146 C HA 0.418 4.879 4.460 0.001 0.000 0.344 146 C C 0.963 175.661 174.990 -0.486 0.000 1.273 146 C CA -0.417 58.400 59.018 -0.334 0.000 1.879 146 C CB -0.291 27.410 27.740 -0.065 0.000 2.376 146 C HN 0.991 nan 8.230 nan 0.000 0.534 147 H N 3.164 122.047 119.070 -0.312 0.000 2.553 147 H HA 0.073 4.629 4.556 0.001 0.000 0.265 147 H C 1.714 176.804 175.328 -0.395 0.000 0.964 147 H CA 0.873 56.599 56.048 -0.536 0.000 1.156 147 H CB 0.170 29.160 29.762 -1.287 0.000 1.411 147 H HN 0.610 nan 8.280 nan 0.000 0.558 148 V N 0.726 120.549 119.914 -0.153 0.000 2.492 148 V HA -0.008 4.112 4.120 0.001 0.000 0.241 148 V C 0.937 176.981 176.094 -0.083 0.000 1.041 148 V CA 0.936 63.225 62.300 -0.018 0.000 1.057 148 V CB 0.539 32.405 31.823 0.071 0.000 0.711 148 V HN 0.132 nan 8.190 nan 0.000 0.468 149 I N 2.056 122.548 120.570 -0.131 0.000 2.502 149 I HA 0.178 4.349 4.170 0.001 0.000 0.276 149 I C 1.228 177.287 176.117 -0.097 0.000 1.057 149 I CA -0.224 60.958 61.300 -0.197 0.000 1.163 149 I CB 1.203 38.898 38.000 -0.508 0.000 1.288 149 I HN 0.105 nan 8.210 nan 0.000 0.479 150 V N 3.306 123.172 119.914 -0.080 0.000 2.660 150 V HA -0.237 3.884 4.120 0.001 0.000 0.257 150 V C 2.207 178.279 176.094 -0.037 0.000 1.088 150 V CA 1.597 63.860 62.300 -0.061 0.000 1.106 150 V CB -0.849 30.950 31.823 -0.041 0.000 0.686 150 V HN 0.770 nan 8.190 nan 0.000 0.481 151 K N 0.904 121.289 120.400 -0.024 0.000 2.160 151 K HA -0.192 4.128 4.320 0.001 0.000 0.206 151 K C 1.177 177.788 176.600 0.019 0.000 1.047 151 K CA 1.468 57.757 56.287 0.002 0.000 0.930 151 K CB -0.267 32.243 32.500 0.017 0.000 0.720 151 K HN 0.670 nan 8.250 nan 0.000 0.450 152 S N 1.336 117.060 115.700 0.040 0.000 3.641 152 S HA -0.141 4.329 4.470 0.001 0.000 0.346 152 S C 0.379 175.006 174.600 0.044 0.000 1.074 152 S CA 0.970 59.191 58.200 0.036 0.000 1.026 152 S CB -1.667 61.521 63.200 -0.020 0.000 0.908 152 S HN 0.746 nan 8.310 nan 0.000 0.479 153 D N 0.819 121.270 120.400 0.085 0.000 2.224 153 D HA -0.082 4.559 4.640 0.001 0.000 0.205 153 D C 0.778 177.075 176.300 -0.006 0.000 0.965 153 D CA 1.141 55.167 54.000 0.043 0.000 0.852 153 D CB 0.077 40.915 40.800 0.064 0.000 0.947 153 D HN 0.888 nan 8.370 nan 0.000 0.494 154 R N -1.557 118.931 120.500 -0.020 0.000 2.741 154 R HA 0.412 4.752 4.340 0.001 0.000 0.274 154 R C -1.537 174.652 176.300 -0.185 0.000 1.029 154 R CA -0.969 55.037 56.100 -0.157 0.000 0.880 154 R CB 0.813 30.930 30.300 -0.304 0.000 1.264 154 R HN 0.008 nan 8.270 nan 0.000 0.465 155 C N 1.199 120.377 119.300 -0.204 0.000 2.527 155 C HA 0.480 4.940 4.460 0.001 0.000 0.396 155 C C -0.142 174.688 174.990 -0.266 0.000 1.289 155 C CA -0.259 58.682 59.018 -0.128 0.000 2.047 155 C CB -0.692 26.987 27.740 -0.102 0.000 2.568 155 C HN 0.762 nan 8.230 nan 0.000 0.573 156 Y N 3.725 124.005 120.300 -0.034 0.000 2.607 156 Y HA 0.385 4.936 4.550 0.001 0.000 0.266 156 Y C 1.482 177.369 175.900 -0.021 0.000 1.178 156 Y CA 0.309 58.396 58.100 -0.021 0.000 1.226 156 Y CB -0.565 37.889 38.460 -0.010 0.000 1.144 156 Y HN 0.890 nan 8.280 nan 0.000 0.528 157 A N 0.548 123.392 122.820 0.040 0.000 2.561 157 A HA 0.203 4.524 4.320 0.001 0.000 0.234 157 A C 0.609 178.189 177.584 -0.007 0.000 1.055 157 A CA 0.312 52.349 52.037 0.001 0.000 0.756 157 A CB -0.069 18.855 19.000 -0.128 0.000 0.986 157 A HN 0.263 nan 8.150 nan 0.000 0.505 158 T N 1.966 116.526 114.554 0.010 0.000 2.889 158 T HA 0.360 4.710 4.350 0.001 0.000 0.291 158 T C -0.462 174.182 174.700 -0.094 0.000 0.995 158 T CA 0.285 62.345 62.100 -0.067 0.000 1.092 158 T CB 0.467 69.248 68.868 -0.146 0.000 0.954 158 T HN 0.454 nan 8.240 nan 0.000 0.506 159 Y N 2.235 122.386 120.300 -0.249 0.000 2.383 159 Y HA 0.263 4.813 4.550 0.001 0.000 0.344 159 Y C 0.499 176.248 175.900 -0.251 0.000 0.986 159 Y CA -0.388 57.588 58.100 -0.207 0.000 1.175 159 Y CB 0.359 38.698 38.460 -0.202 0.000 1.152 159 Y HN 0.796 nan 8.280 nan 0.000 0.511 160 H N 3.012 121.774 119.070 -0.514 0.000 2.486 160 H HA 0.293 4.849 4.556 0.001 0.000 0.284 160 H C 0.744 175.918 175.328 -0.256 0.000 1.103 160 H CA 0.025 55.921 56.048 -0.253 0.000 1.089 160 H CB 0.377 30.046 29.762 -0.154 0.000 1.603 160 H HN 0.810 nan 8.280 nan 0.000 0.557 161 G N 0.178 108.544 108.800 -0.722 0.000 2.365 161 G HA2 -0.049 3.912 3.960 0.001 0.000 0.249 161 G HA3 -0.049 3.912 3.960 0.001 0.000 0.249 161 G C 0.341 175.229 174.900 -0.020 0.000 1.288 161 G CA -0.298 44.599 45.100 -0.339 0.000 0.887 161 G HN 0.384 nan 8.290 nan 0.000 0.524 162 D N 1.449 121.840 120.400 -0.015 0.000 2.213 162 D HA -0.104 4.537 4.640 0.001 0.000 0.205 162 D C 2.565 178.668 176.300 -0.329 0.000 0.961 162 D CA 0.590 54.532 54.000 -0.097 0.000 0.853 162 D CB 0.426 41.212 40.800 -0.024 0.000 0.967 162 D HN 0.251 nan 8.370 nan 0.000 0.496 163 V N 1.819 121.636 119.914 -0.161 0.000 2.453 163 V HA -0.148 3.972 4.120 0.001 0.000 0.247 163 V C 2.640 178.670 176.094 -0.107 0.000 1.048 163 V CA 1.382 63.584 62.300 -0.163 0.000 1.049 163 V CB -0.675 31.111 31.823 -0.062 0.000 0.672 163 V HN 0.104 nan 8.190 nan 0.000 0.457 164 A N 1.644 124.472 122.820 0.014 0.000 1.869 164 A HA -0.208 4.112 4.320 0.001 0.000 0.218 164 A C 0.849 178.415 177.584 -0.030 0.000 1.203 164 A CA 2.548 54.616 52.037 0.052 0.000 0.638 164 A CB -2.162 16.823 19.000 -0.026 0.000 0.831 164 A HN 0.568 nan 8.150 nan 0.000 0.450 165 P HA -0.174 nan 4.420 nan 0.000 0.216 165 P C 1.531 178.805 177.300 -0.044 0.000 1.150 165 P CA 2.089 65.166 63.100 -0.038 0.000 0.837 165 P CB -0.199 31.528 31.700 0.044 0.000 0.786 166 A N 0.194 122.929 122.820 -0.141 0.000 1.898 166 A HA -0.091 4.230 4.320 0.001 0.000 0.216 166 A C 2.464 180.022 177.584 -0.044 0.000 1.181 166 A CA 1.153 53.138 52.037 -0.086 0.000 0.620 166 A CB -1.524 17.375 19.000 -0.168 0.000 0.819 166 A HN 0.116 nan 8.150 nan 0.000 0.442 167 L N -1.229 119.962 121.223 -0.052 0.000 2.131 167 L HA -0.185 4.155 4.340 0.001 0.000 0.210 167 L C 2.779 179.629 176.870 -0.034 0.000 1.092 167 L CA 1.251 56.066 54.840 -0.042 0.000 0.759 167 L CB -0.466 41.574 42.059 -0.031 0.000 0.903 167 L HN 0.436 nan 8.230 nan 0.000 0.435 168 M N -0.507 119.082 119.600 -0.017 0.000 2.099 168 M HA -0.157 4.324 4.480 0.001 0.000 0.262 168 M C 2.223 178.488 176.300 -0.059 0.000 1.067 168 M CA 1.706 56.993 55.300 -0.020 0.000 1.124 168 M CB -0.306 32.295 32.600 0.001 0.000 1.353 168 M HN 0.251 nan 8.290 nan 0.000 0.410 169 V N -1.992 117.889 119.914 -0.054 0.000 2.970 169 V HA -0.064 4.057 4.120 0.001 0.000 0.260 169 V C 1.637 177.632 176.094 -0.165 0.000 1.100 169 V CA 1.203 63.443 62.300 -0.101 0.000 1.122 169 V CB -0.901 30.898 31.823 -0.041 0.000 0.721 169 V HN 0.464 nan 8.190 nan 0.000 0.483 170 L N 0.486 121.652 121.223 -0.096 0.000 2.591 170 L HA 0.257 4.597 4.340 0.001 0.000 0.228 170 L C 1.094 177.897 176.870 -0.112 0.000 1.133 170 L CA 0.831 55.627 54.840 -0.074 0.000 0.880 170 L CB -0.663 41.417 42.059 0.035 0.000 1.033 170 L HN 0.490 nan 8.230 nan 0.000 0.450 171 D N 0.465 120.781 120.400 -0.141 0.000 2.746 171 D HA -0.170 4.470 4.640 0.001 0.000 0.236 171 D C 0.421 176.672 176.300 -0.081 0.000 1.129 171 D CA 0.679 54.605 54.000 -0.124 0.000 0.691 171 D CB -0.308 40.393 40.800 -0.165 0.000 1.077 171 D HN 0.384 nan 8.370 nan 0.000 0.432 172 A N 0.540 123.314 122.820 -0.076 0.000 2.332 172 A HA 0.696 5.016 4.320 0.001 0.000 0.258 172 A C 0.581 178.121 177.584 -0.073 0.000 1.087 172 A CA -0.016 51.971 52.037 -0.083 0.000 0.802 172 A CB 0.672 19.614 19.000 -0.096 0.000 1.042 172 A HN 0.324 nan 8.150 nan 0.000 0.489 173 R N -0.132 120.319 120.500 -0.081 0.000 2.637 173 R HA 0.613 4.954 4.340 0.001 0.000 0.291 173 R C -0.669 175.579 176.300 -0.087 0.000 0.963 173 R CA -0.429 55.625 56.100 -0.076 0.000 0.901 173 R CB 2.197 32.457 30.300 -0.066 0.000 1.160 173 R HN 0.788 nan 8.270 nan 0.000 0.457 174 A N 1.922 124.686 122.820 -0.093 0.000 2.288 174 A HA 0.252 4.572 4.320 0.001 0.000 0.320 174 A C -0.611 176.917 177.584 -0.094 0.000 1.217 174 A CA -0.518 51.456 52.037 -0.104 0.000 0.840 174 A CB 0.775 19.692 19.000 -0.139 0.000 1.179 174 A HN 0.784 nan 8.150 nan 0.000 0.504 175 E N 3.045 123.194 120.200 -0.085 0.000 2.115 175 E HA 0.508 4.859 4.350 0.001 0.000 0.282 175 E C -1.114 175.441 176.600 -0.075 0.000 0.987 175 E CA -0.254 56.102 56.400 -0.074 0.000 0.797 175 E CB 0.567 30.229 29.700 -0.065 0.000 1.086 175 E HN 0.632 nan 8.360 nan 0.000 0.397 176 I N 4.095 124.620 120.570 -0.074 0.000 2.460 176 I HA 0.339 4.510 4.170 0.001 0.000 0.298 176 I C -0.603 175.478 176.117 -0.060 0.000 0.989 176 I CA -1.014 60.242 61.300 -0.074 0.000 1.173 176 I CB 1.935 39.884 38.000 -0.085 0.000 1.338 176 I HN 0.266 nan 8.210 nan 0.000 0.456 177 V N 4.401 124.282 119.914 -0.055 0.000 2.588 177 V HA 0.878 4.999 4.120 0.001 0.000 0.304 177 V C 0.217 176.284 176.094 -0.045 0.000 1.042 177 V CA -0.195 62.078 62.300 -0.046 0.000 0.877 177 V CB 1.701 33.499 31.823 -0.041 0.000 0.996 177 V HN 0.986 nan 8.190 nan 0.000 0.425 178 G N 4.127 112.903 108.800 -0.041 0.000 2.749 178 G HA2 0.562 4.522 3.960 0.001 0.000 0.300 178 G HA3 0.562 4.522 3.960 0.001 0.000 0.300 178 G C -2.366 172.514 174.900 -0.034 0.000 1.352 178 G CA -0.373 44.704 45.100 -0.039 0.000 0.789 178 G HN 0.411 nan 8.290 nan 0.000 0.509 179 P HA -0.011 nan 4.420 nan 0.000 0.220 179 P C 1.582 178.866 177.300 -0.026 0.000 1.148 179 P CA 1.653 64.736 63.100 -0.028 0.000 0.803 179 P CB 0.227 31.912 31.700 -0.026 0.000 0.782 180 A N -0.671 122.132 122.820 -0.028 0.000 2.119 180 A HA 0.436 4.757 4.320 0.001 0.000 0.216 180 A C 1.247 178.815 177.584 -0.027 0.000 1.152 180 A CA 1.196 53.217 52.037 -0.027 0.000 0.708 180 A CB -0.824 18.159 19.000 -0.028 0.000 0.805 180 A HN 0.439 nan 8.150 nan 0.000 0.460 181 G N -1.183 107.600 108.800 -0.029 0.000 2.298 181 G HA2 0.139 4.099 3.960 0.001 0.000 0.309 181 G HA3 0.139 4.099 3.960 0.001 0.000 0.309 181 G C -0.646 174.233 174.900 -0.033 0.000 1.279 181 G CA -0.257 44.825 45.100 -0.029 0.000 1.042 181 G HN 0.529 nan 8.290 nan 0.000 0.480 182 K N 0.608 120.988 120.400 -0.033 0.000 2.130 182 K HA 0.763 5.083 4.320 0.001 0.000 0.268 182 K C 0.407 176.983 176.600 -0.039 0.000 0.983 182 K CA -0.521 55.744 56.287 -0.037 0.000 0.893 182 K CB 0.715 33.194 32.500 -0.034 0.000 1.066 182 K HN 0.890 nan 8.250 nan 0.000 0.450 183 R N 0.659 121.132 120.500 -0.046 0.000 2.680 183 R HA 0.471 4.811 4.340 0.001 0.000 0.269 183 R C -1.490 174.777 176.300 -0.055 0.000 1.026 183 R CA -0.930 55.142 56.100 -0.047 0.000 0.889 183 R CB 1.683 31.954 30.300 -0.049 0.000 1.241 183 R HN 0.491 nan 8.270 nan 0.000 0.463 184 T N 1.523 116.045 114.554 -0.054 0.000 2.876 184 T HA 0.594 4.944 4.350 0.001 0.000 0.289 184 T C -0.652 174.010 174.700 -0.062 0.000 1.014 184 T CA -0.599 61.465 62.100 -0.060 0.000 0.986 184 T CB 1.749 70.586 68.868 -0.052 0.000 1.021 184 T HN 0.602 nan 8.240 nan 0.000 0.458 185 V N 0.594 120.464 119.914 -0.075 0.000 3.114 185 V HA 0.793 4.913 4.120 0.001 0.000 0.308 185 V C -3.188 172.860 176.094 -0.077 0.000 1.168 185 V CA -3.253 59.002 62.300 -0.075 0.000 1.015 185 V CB 1.684 33.452 31.823 -0.090 0.000 1.050 185 V HN 0.520 nan 8.190 nan 0.000 0.433 186 P HA 0.152 nan 4.420 nan 0.000 0.268 186 P C 0.906 178.163 177.300 -0.071 0.000 1.205 186 P CA 0.251 63.315 63.100 -0.059 0.000 0.771 186 P CB 1.210 32.883 31.700 -0.044 0.000 0.858 187 V N 3.886 123.763 119.914 -0.062 0.000 2.324 187 V HA -0.326 3.794 4.120 0.001 0.000 0.250 187 V C 2.033 178.114 176.094 -0.020 0.000 1.060 187 V CA 2.802 65.065 62.300 -0.061 0.000 1.042 187 V CB -1.323 30.489 31.823 -0.019 0.000 0.650 187 V HN 0.679 nan 8.190 nan 0.000 0.450 188 A N -1.252 121.590 122.820 0.035 0.000 2.032 188 A HA -0.317 4.003 4.320 0.001 0.000 0.221 188 A C 2.029 179.657 177.584 0.073 0.000 1.165 188 A CA 2.151 54.252 52.037 0.107 0.000 0.645 188 A CB -0.537 18.491 19.000 0.046 0.000 0.807 188 A HN 0.743 nan 8.150 nan 0.000 0.453 189 Q N -0.911 118.866 119.800 -0.039 0.000 2.444 189 Q HA 0.145 4.486 4.340 0.001 0.000 0.206 189 Q C 1.637 177.519 176.000 -0.196 0.000 0.948 189 Q CA -0.076 55.678 55.803 -0.083 0.000 0.946 189 Q CB -0.018 28.673 28.738 -0.077 0.000 1.027 189 Q HN 0.629 nan 8.270 nan 0.000 0.513 190 L N 0.184 121.179 121.223 -0.379 0.000 2.376 190 L HA 0.053 4.393 4.340 0.001 0.000 0.219 190 L C -0.232 176.152 176.870 -0.810 0.000 1.133 190 L CA 1.065 55.509 54.840 -0.661 0.000 0.816 190 L CB 0.016 41.509 42.059 -0.942 0.000 0.933 190 L HN 0.041 nan 8.230 nan 0.000 0.449 191 F N -0.068 119.793 119.950 -0.148 0.000 2.470 191 F HA 0.531 5.058 4.527 0.001 0.000 0.329 191 F C 0.627 176.352 175.800 -0.125 0.000 1.072 191 F CA -0.734 57.163 58.000 -0.172 0.000 0.989 191 F CB 0.905 39.756 39.000 -0.248 0.000 1.193 191 F HN -0.239 nan 8.300 nan 0.000 0.481 192 R N 1.059 121.613 120.500 0.090 0.000 2.621 192 R HA 0.253 4.594 4.340 0.001 0.000 0.292 192 R C -0.791 175.531 176.300 0.038 0.000 0.969 192 R CA -0.606 55.512 56.100 0.031 0.000 0.887 192 R CB 1.551 31.845 30.300 -0.010 0.000 1.180 192 R HN 0.849 nan 8.270 nan 0.000 0.450 193 E N 2.387 122.589 120.200 0.004 0.000 2.222 193 E HA 0.047 4.398 4.350 0.001 0.000 0.312 193 E C -1.329 175.237 176.600 -0.057 0.000 1.263 193 E CA 0.089 56.478 56.400 -0.018 0.000 1.356 193 E CB 0.253 29.940 29.700 -0.020 0.000 1.180 193 E HN 0.366 nan 8.360 nan 0.000 0.494 194 S N 0.872 116.547 115.700 -0.042 0.000 2.720 194 S HA 0.357 4.827 4.470 0.001 0.000 0.278 194 S C 0.898 175.467 174.600 -0.052 0.000 1.172 194 S CA -0.226 57.916 58.200 -0.097 0.000 1.019 194 S CB 1.231 64.387 63.200 -0.074 0.000 1.049 194 S HN 0.466 nan 8.310 nan 0.000 0.483 195 G N 3.198 111.924 108.800 -0.123 0.000 2.507 195 G HA2 -0.106 3.854 3.960 0.001 0.000 0.221 195 G HA3 -0.106 3.854 3.960 0.001 0.000 0.221 195 G C 1.091 175.950 174.900 -0.068 0.000 1.119 195 G CA 1.029 46.070 45.100 -0.098 0.000 0.751 195 G HN 1.059 nan 8.290 nan 0.000 0.574 196 A N -0.599 122.193 122.820 -0.047 0.000 2.387 196 A HA 0.493 4.814 4.320 0.001 0.000 0.234 196 A C 0.656 178.270 177.584 0.050 0.000 1.253 196 A CA 0.059 52.091 52.037 -0.008 0.000 0.894 196 A CB 0.360 19.347 19.000 -0.022 0.000 0.963 196 A HN 0.359 nan 8.150 nan 0.000 0.508 197 E N 0.226 120.464 120.200 0.064 0.000 3.711 197 E HA 0.041 4.392 4.350 0.001 0.000 0.267 197 E C -0.161 176.467 176.600 0.047 0.000 1.198 197 E CA -0.270 56.151 56.400 0.036 0.000 1.150 197 E CB -0.090 29.607 29.700 -0.005 0.000 1.297 197 E HN 0.673 nan 8.360 nan 0.000 0.399 198 H N 0.358 119.428 119.070 0.001 0.000 2.547 198 H HA 0.180 4.737 4.556 0.001 0.000 0.266 198 H C 0.021 175.376 175.328 0.045 0.000 0.988 198 H CA 0.112 56.175 56.048 0.026 0.000 1.147 198 H CB 0.366 30.168 29.762 0.067 0.000 1.365 198 H HN 0.210 nan 8.280 nan 0.000 0.589 199 L N 1.275 122.284 121.223 -0.357 0.000 2.362 199 L HA 0.217 4.557 4.340 0.001 0.000 0.271 199 L C 0.953 177.693 176.870 -0.217 0.000 1.002 199 L CA -0.553 54.084 54.840 -0.339 0.000 0.818 199 L CB 2.256 44.052 42.059 -0.438 0.000 1.298 199 L HN 0.008 nan 8.230 nan 0.000 0.420 200 T N -0.875 113.549 114.554 -0.218 0.000 3.324 200 T HA 0.315 4.665 4.350 0.001 0.000 0.250 200 T C 0.375 174.985 174.700 -0.149 0.000 1.059 200 T CA -0.219 61.785 62.100 -0.160 0.000 0.951 200 T CB -0.548 68.228 68.868 -0.153 0.000 1.030 200 T HN 0.235 nan 8.240 nan 0.000 0.576 201 L N 1.728 122.855 121.223 -0.160 0.000 2.371 201 L HA 0.454 4.795 4.340 0.001 0.000 0.272 201 L C 0.511 177.325 176.870 -0.095 0.000 1.124 201 L CA -0.697 54.067 54.840 -0.128 0.000 0.816 201 L CB 0.743 42.724 42.059 -0.130 0.000 1.129 201 L HN 0.210 nan 8.230 nan 0.000 0.448 202 E N 1.508 121.662 120.200 -0.076 0.000 2.239 202 E HA 0.225 4.575 4.350 0.001 0.000 0.261 202 E C -0.642 175.930 176.600 -0.047 0.000 1.016 202 E CA -1.172 55.194 56.400 -0.057 0.000 0.882 202 E CB 1.078 30.748 29.700 -0.050 0.000 1.190 202 E HN 0.181 nan 8.360 nan 0.000 0.415 203 K N -0.052 120.327 120.400 -0.036 0.000 2.530 203 K HA 0.019 4.339 4.320 0.001 0.000 0.280 203 K C 0.843 177.425 176.600 -0.030 0.000 1.004 203 K CA 1.433 57.703 56.287 -0.028 0.000 1.071 203 K CB -0.444 32.044 32.500 -0.020 0.000 0.876 203 K HN 0.680 nan 8.250 nan 0.000 0.487 204 G N 2.647 111.430 108.800 -0.029 0.000 2.179 204 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 204 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 204 G C -0.298 174.580 174.900 -0.037 0.000 0.977 204 G CA 0.451 45.533 45.100 -0.031 0.000 0.641 204 G HN 0.632 nan 8.290 nan 0.000 0.533 205 E N -0.215 119.959 120.200 -0.044 0.000 2.266 205 E HA 0.685 5.035 4.350 0.001 0.000 0.277 205 E C 0.047 176.615 176.600 -0.054 0.000 1.018 205 E CA -0.454 55.915 56.400 -0.052 0.000 0.840 205 E CB 1.427 31.090 29.700 -0.063 0.000 1.082 205 E HN 0.303 nan 8.360 nan 0.000 0.395 206 L N 2.513 123.704 121.223 -0.054 0.000 2.370 206 L HA 0.377 4.717 4.340 0.001 0.000 0.266 206 L C -0.870 175.962 176.870 -0.062 0.000 1.002 206 L CA -1.232 53.577 54.840 -0.053 0.000 0.818 206 L CB 1.556 43.591 42.059 -0.041 0.000 1.325 206 L HN 0.332 nan 8.230 nan 0.000 0.418 207 L N 1.906 123.091 121.223 -0.065 0.000 2.281 207 L HA 0.433 4.774 4.340 0.001 0.000 0.285 207 L C 0.673 177.508 176.870 -0.058 0.000 1.074 207 L CA 0.548 55.344 54.840 -0.074 0.000 0.817 207 L CB 1.217 43.229 42.059 -0.078 0.000 1.168 207 L HN 0.771 nan 8.230 nan 0.000 0.434 208 A N 4.404 127.189 122.820 -0.059 0.000 2.014 208 A HA 0.798 5.119 4.320 0.001 0.000 0.210 208 A C 0.732 178.283 177.584 -0.055 0.000 1.188 208 A CA 0.738 52.745 52.037 -0.051 0.000 0.731 208 A CB -0.090 18.881 19.000 -0.047 0.000 0.858 208 A HN 0.999 nan 8.150 nan 0.000 0.464 209 A N -1.108 121.673 122.820 -0.065 0.000 2.586 209 A HA 0.599 4.919 4.320 0.001 0.000 0.291 209 A C -1.739 175.794 177.584 -0.085 0.000 1.062 209 A CA -0.402 51.591 52.037 -0.073 0.000 0.666 209 A CB 0.562 19.520 19.000 -0.071 0.000 1.281 209 A HN 0.126 nan 8.150 nan 0.000 0.421 210 I N 0.855 121.365 120.570 -0.101 0.000 2.509 210 I HA 0.490 4.660 4.170 0.001 0.000 0.293 210 I C -0.249 175.783 176.117 -0.142 0.000 1.020 210 I CA -0.225 61.007 61.300 -0.114 0.000 1.088 210 I CB 1.704 39.634 38.000 -0.116 0.000 1.267 210 I HN 0.814 nan 8.210 nan 0.000 0.430 211 E N 4.462 124.580 120.200 -0.137 0.000 2.210 211 E HA 0.561 4.912 4.350 0.001 0.000 0.266 211 E C -1.326 175.171 176.600 -0.173 0.000 0.883 211 E CA -0.618 55.689 56.400 -0.155 0.000 0.761 211 E CB 2.922 32.558 29.700 -0.105 0.000 1.156 211 E HN 0.250 nan 8.360 nan 0.000 0.412 212 V N 4.871 124.629 119.914 -0.259 0.000 2.409 212 V HA 0.367 4.488 4.120 0.001 0.000 0.291 212 V C -2.078 173.958 176.094 -0.096 0.000 1.020 212 V CA -1.926 60.220 62.300 -0.257 0.000 0.848 212 V CB 1.221 32.697 31.823 -0.579 0.000 0.990 212 V HN 0.593 nan 8.190 nan 0.000 0.430 213 P HA 0.318 nan 4.420 nan 0.000 0.274 213 P C -2.796 174.710 177.300 0.342 0.000 1.246 213 P CA -1.874 61.313 63.100 0.144 0.000 0.795 213 P CB 0.184 31.930 31.700 0.077 0.000 1.006 214 P HA -0.021 nan 4.420 nan 0.000 0.267 214 P C 1.288 178.698 177.300 0.184 0.000 1.200 214 P CA 0.538 63.788 63.100 0.250 0.000 0.772 214 P CB -0.068 31.716 31.700 0.140 0.000 0.855 215 T N -0.616 113.974 114.554 0.060 0.000 3.023 215 T HA 0.159 4.510 4.350 0.001 0.000 0.266 215 T C 1.274 176.103 174.700 0.215 0.000 1.093 215 T CA 0.623 62.784 62.100 0.103 0.000 1.129 215 T CB -1.057 67.796 68.868 -0.026 0.000 0.899 215 T HN 0.647 nan 8.240 nan 0.000 0.491 216 G N 1.835 110.706 108.800 0.118 0.000 2.611 216 G HA2 -0.195 3.765 3.960 0.001 0.000 0.301 216 G HA3 -0.195 3.765 3.960 0.001 0.000 0.301 216 G C 1.055 175.997 174.900 0.070 0.000 1.233 216 G CA 0.517 45.685 45.100 0.113 0.000 0.993 216 G HN 1.343 nan 8.290 nan 0.000 0.553 217 A N -0.558 122.269 122.820 0.011 0.000 2.259 217 A HA 0.466 4.787 4.320 0.001 0.000 0.208 217 A C 0.535 178.034 177.584 -0.141 0.000 1.201 217 A CA 0.665 52.633 52.037 -0.115 0.000 0.824 217 A CB -0.349 18.521 19.000 -0.218 0.000 0.838 217 A HN 0.522 nan 8.150 nan 0.000 0.485 218 W N 0.399 121.682 121.300 -0.029 0.000 2.381 218 W HA 0.500 5.160 4.660 0.001 0.000 0.329 218 W C 0.532 177.030 176.519 -0.035 0.000 1.157 218 W CA 0.010 57.342 57.345 -0.021 0.000 1.240 218 W CB 1.050 30.513 29.460 0.005 0.000 1.199 218 W HN 0.205 nan 8.180 nan 0.000 0.579 219 S N 1.360 117.207 115.700 0.245 0.000 2.526 219 S HA 0.950 5.421 4.470 0.001 0.000 0.293 219 S C -0.773 173.923 174.600 0.160 0.000 1.092 219 S CA -0.925 57.352 58.200 0.129 0.000 0.980 219 S CB 1.984 65.215 63.200 0.051 0.000 1.048 219 S HN 0.797 nan 8.310 nan 0.000 0.483 220 A N 1.171 124.062 122.820 0.119 0.000 2.566 220 A HA 1.057 5.378 4.320 0.001 0.000 0.292 220 A C -0.560 177.086 177.584 0.103 0.000 1.112 220 A CA -0.592 51.515 52.037 0.116 0.000 0.707 220 A CB 1.317 20.383 19.000 0.110 0.000 1.302 220 A HN 2.098 nan 8.150 nan 0.000 0.409 221 A N -0.504 122.382 122.820 0.110 0.000 2.599 221 A HA 0.744 5.065 4.320 0.001 0.000 0.290 221 A C -1.988 175.707 177.584 0.185 0.000 1.101 221 A CA -0.381 51.730 52.037 0.124 0.000 0.674 221 A CB 0.992 20.041 19.000 0.081 0.000 1.277 221 A HN 1.950 nan 8.150 nan 0.000 0.419 222 Y N 0.433 120.756 120.300 0.038 0.000 2.477 222 Y HA 0.739 5.289 4.550 0.001 0.000 0.347 222 Y C -0.297 175.622 175.900 0.032 0.000 0.981 222 Y CA -0.640 57.480 58.100 0.033 0.000 1.033 222 Y CB 2.219 40.701 38.460 0.035 0.000 1.245 222 Y HN 0.910 nan 8.280 nan 0.000 0.455 223 S N 5.869 121.112 115.700 -0.761 0.000 2.571 223 S HA 0.568 5.039 4.470 0.001 0.000 0.284 223 S C -1.648 172.460 174.600 -0.821 0.000 1.128 223 S CA -0.854 57.002 58.200 -0.573 0.000 0.970 223 S CB 0.730 63.782 63.200 -0.246 0.000 1.039 223 S HN 0.774 nan 8.310 nan 0.000 0.485 224 K N 3.366 123.461 120.400 -0.508 0.000 2.318 224 K HA 0.778 5.098 4.320 0.001 0.000 0.249 224 K C -1.723 174.820 176.600 -0.095 0.000 0.942 224 K CA -0.693 55.426 56.287 -0.281 0.000 0.808 224 K CB 1.788 34.230 32.500 -0.097 0.000 1.189 224 K HN 0.435 nan 8.250 nan 0.000 0.428 225 V N 4.076 123.976 119.914 -0.024 0.000 2.540 225 V HA 0.601 4.721 4.120 0.001 0.000 0.302 225 V C -0.766 175.379 176.094 0.086 0.000 1.035 225 V CA -0.755 61.564 62.300 0.032 0.000 0.873 225 V CB 1.353 33.195 31.823 0.031 0.000 0.992 225 V HN 0.971 nan 8.190 nan 0.000 0.428 226 R N 3.461 124.015 120.500 0.090 0.000 2.710 226 R HA 0.633 4.974 4.340 0.001 0.000 0.270 226 R C -0.197 176.148 176.300 0.074 0.000 1.021 226 R CA -0.949 55.206 56.100 0.092 0.000 0.889 226 R CB 1.696 32.035 30.300 0.065 0.000 1.243 226 R HN 0.376 nan 8.270 nan 0.000 0.464 227 I N 0.522 121.124 120.570 0.054 0.000 2.193 227 I HA -0.057 4.113 4.170 0.001 0.000 0.240 227 I C 0.935 177.059 176.117 0.011 0.000 1.084 227 I CA 0.931 62.241 61.300 0.017 0.000 1.365 227 I CB -0.089 37.904 38.000 -0.013 0.000 1.064 227 I HN 0.406 nan 8.210 nan 0.000 0.410 228 R N 0.981 121.488 120.500 0.011 0.000 2.546 228 R HA 0.094 4.435 4.340 0.001 0.000 0.266 228 R C 0.058 176.364 176.300 0.010 0.000 1.086 228 R CA -0.509 55.594 56.100 0.006 0.000 1.160 228 R CB 0.495 30.796 30.300 0.001 0.000 1.138 228 R HN 0.006 nan 8.270 nan 0.000 0.567 229 D N -0.136 120.269 120.400 0.008 0.000 2.328 229 D HA 0.210 4.851 4.640 0.001 0.000 0.226 229 D C -0.346 175.958 176.300 0.007 0.000 1.066 229 D CA 0.445 54.452 54.000 0.011 0.000 0.861 229 D CB 0.589 41.396 40.800 0.011 0.000 0.912 229 D HN 0.503 nan 8.370 nan 0.000 0.521 230 A N -1.471 121.349 122.820 -0.001 0.000 2.586 230 A HA 0.567 4.888 4.320 0.001 0.000 0.290 230 A C 0.779 178.344 177.584 -0.032 0.000 1.086 230 A CA -0.138 51.892 52.037 -0.011 0.000 0.665 230 A CB 0.899 19.900 19.000 0.000 0.000 1.279 230 A HN -0.009 nan 8.150 nan 0.000 0.423 231 V N -0.890 118.983 119.914 -0.068 0.000 0.516 231 V HA -0.312 3.809 4.120 0.001 0.000 0.092 231 V C 0.650 176.631 176.094 -0.190 0.000 2.243 231 V CA 2.142 64.362 62.300 -0.134 0.000 3.573 231 V CB -2.401 29.385 31.823 -0.062 0.000 0.862 231 V HN 1.083 nan 8.190 nan 0.000 0.902 232 D N 0.926 121.273 120.400 -0.089 0.000 2.571 232 D HA 0.280 4.921 4.640 0.001 0.000 0.231 232 D C -0.082 176.185 176.300 -0.055 0.000 1.133 232 D CA 0.462 54.440 54.000 -0.038 0.000 0.862 232 D CB -0.004 40.806 40.800 0.018 0.000 1.179 232 D HN 0.347 nan 8.370 nan 0.000 0.474 233 F N 2.587 122.477 119.950 -0.099 0.000 2.485 233 F HA 0.186 4.713 4.527 0.001 0.000 0.327 233 F C -1.254 174.545 175.800 -0.002 0.000 1.203 233 F CA -1.294 56.653 58.000 -0.089 0.000 1.295 233 F CB 0.122 38.985 39.000 -0.229 0.000 1.191 233 F HN 0.182 nan 8.300 nan 0.000 0.588 234 P HA 0.081 nan 4.420 nan 0.000 0.276 234 P C 0.258 177.741 177.300 0.306 0.000 1.235 234 P CA 0.130 63.378 63.100 0.247 0.000 0.772 234 P CB 0.958 32.805 31.700 0.246 0.000 0.871 235 L N 1.764 123.112 121.223 0.209 0.000 2.240 235 L HA 0.149 4.489 4.340 0.001 0.000 0.211 235 L C 1.154 178.108 176.870 0.140 0.000 1.106 235 L CA 0.974 55.938 54.840 0.206 0.000 0.793 235 L CB -0.158 42.025 42.059 0.207 0.000 0.927 235 L HN 0.496 nan 8.230 nan 0.000 0.446 236 A N -0.951 121.927 122.820 0.097 0.000 2.577 236 A HA 0.672 4.992 4.320 0.001 0.000 0.297 236 A C -0.739 176.865 177.584 0.032 0.000 1.060 236 A CA 0.044 52.102 52.037 0.035 0.000 0.697 236 A CB 1.063 20.046 19.000 -0.028 0.000 1.281 236 A HN 0.015 nan 8.150 nan 0.000 0.402 237 G N -0.078 108.750 108.800 0.047 0.000 2.701 237 G HA2 0.655 4.615 3.960 0.001 0.000 0.300 237 G HA3 0.655 4.615 3.960 0.001 0.000 0.300 237 G C -1.644 173.299 174.900 0.073 0.000 1.410 237 G CA -0.512 44.615 45.100 0.046 0.000 1.014 237 G HN 1.302 nan 8.290 nan 0.000 0.509 238 V N 0.965 120.845 119.914 -0.058 0.000 2.577 238 V HA 0.776 4.897 4.120 0.001 0.000 0.303 238 V C 0.172 176.331 176.094 0.107 0.000 1.042 238 V CA -0.754 61.570 62.300 0.041 0.000 0.872 238 V CB 1.430 33.245 31.823 -0.013 0.000 0.998 238 V HN 1.214 nan 8.190 nan 0.000 0.423 239 A N 3.715 126.683 122.820 0.247 0.000 2.324 239 A HA 1.016 5.337 4.320 0.001 0.000 0.330 239 A C -0.132 177.524 177.584 0.119 0.000 1.165 239 A CA -0.146 52.053 52.037 0.270 0.000 0.813 239 A CB 1.569 20.727 19.000 0.263 0.000 1.197 239 A HN 1.545 nan 8.150 nan 0.000 0.484 240 A N 0.658 123.535 122.820 0.095 0.000 2.515 240 A HA 0.881 5.202 4.320 0.001 0.000 0.298 240 A C -0.439 177.193 177.584 0.080 0.000 1.059 240 A CA 0.036 52.109 52.037 0.061 0.000 0.698 240 A CB 1.501 20.514 19.000 0.022 0.000 1.289 240 A HN 2.378 nan 8.150 nan 0.000 0.404 241 A N 0.888 123.769 122.820 0.102 0.000 2.356 241 A HA 0.765 5.085 4.320 0.001 0.000 0.310 241 A C -1.242 176.585 177.584 0.404 0.000 1.075 241 A CA -0.407 51.747 52.037 0.195 0.000 0.746 241 A CB 1.173 20.182 19.000 0.016 0.000 1.221 241 A HN 1.966 nan 8.150 nan 0.000 0.443 242 L N 1.046 122.519 121.223 0.417 0.000 2.401 242 L HA 0.706 5.047 4.340 0.001 0.000 0.266 242 L C -0.597 176.290 176.870 0.028 0.000 0.991 242 L CA -0.112 54.879 54.840 0.253 0.000 0.818 242 L CB 2.194 44.312 42.059 0.099 0.000 1.321 242 L HN 0.765 nan 8.230 nan 0.000 0.413 243 Q N 3.993 123.631 119.800 -0.270 0.000 2.320 243 Q HA 0.451 4.791 4.340 0.001 0.000 0.268 243 Q C -1.313 174.539 176.000 -0.247 0.000 1.023 243 Q CA -0.656 54.851 55.803 -0.493 0.000 0.744 243 Q CB 1.402 29.515 28.738 -1.041 0.000 1.246 243 Q HN 0.709 nan 8.270 nan 0.000 0.462 244 R N 2.683 123.053 120.500 -0.217 0.000 2.338 244 R HA 0.289 4.630 4.340 0.001 0.000 0.317 244 R C -1.438 174.749 176.300 -0.188 0.000 0.968 244 R CA -0.415 55.564 56.100 -0.201 0.000 0.849 244 R CB 1.032 31.068 30.300 -0.440 0.000 1.128 244 R HN 0.505 nan 8.270 nan 0.000 0.448 245 D N 3.600 123.939 120.400 -0.102 0.000 2.441 245 D HA 0.361 5.001 4.640 0.001 0.000 0.231 245 D C 0.851 177.125 176.300 -0.044 0.000 1.073 245 D CA 0.831 54.785 54.000 -0.077 0.000 0.850 245 D CB 1.314 42.087 40.800 -0.046 0.000 1.062 245 D HN 0.764 nan 8.370 nan 0.000 0.524 246 G N 4.686 113.441 108.800 -0.076 0.000 2.686 246 G HA2 -0.344 3.617 3.960 0.001 0.000 0.329 246 G HA3 -0.344 3.617 3.960 0.001 0.000 0.329 246 G C 0.449 175.331 174.900 -0.030 0.000 1.187 246 G CA 0.659 45.732 45.100 -0.045 0.000 0.965 246 G HN 0.571 nan 8.290 nan 0.000 0.549 247 D N 1.674 122.132 120.400 0.095 0.000 2.696 247 D HA 0.380 5.021 4.640 0.001 0.000 0.269 247 D C 0.769 177.347 176.300 0.464 0.000 1.319 247 D CA -0.036 54.139 54.000 0.292 0.000 0.826 247 D CB 0.307 41.262 40.800 0.258 0.000 1.086 247 D HN 0.623 nan 8.370 nan 0.000 0.481 248 R N -0.145 120.572 120.500 0.362 0.000 2.807 248 R HA 0.619 4.959 4.340 0.001 0.000 0.276 248 R C -0.259 176.253 176.300 0.353 0.000 0.979 248 R CA -0.885 55.405 56.100 0.317 0.000 0.928 248 R CB 1.937 32.327 30.300 0.150 0.000 1.191 248 R HN -0.097 nan 8.270 nan 0.000 0.471 249 I N 2.356 123.101 120.570 0.292 0.000 2.347 249 I HA 0.090 4.260 4.170 0.001 0.000 0.294 249 I C 0.977 177.153 176.117 0.097 0.000 1.090 249 I CA 0.055 61.498 61.300 0.238 0.000 1.314 249 I CB 1.362 39.470 38.000 0.180 0.000 1.423 249 I HN 0.897 nan 8.210 nan 0.000 0.503 250 A N 5.306 128.135 122.820 0.016 0.000 1.943 250 A HA 0.379 4.700 4.320 0.001 0.000 0.213 250 A C 1.115 178.638 177.584 -0.103 0.000 1.181 250 A CA 0.750 52.752 52.037 -0.059 0.000 0.653 250 A CB 0.065 18.989 19.000 -0.127 0.000 0.833 250 A HN 0.712 nan 8.150 nan 0.000 0.451 251 G N -1.019 107.668 108.800 -0.188 0.000 2.682 251 G HA2 0.548 4.509 3.960 0.001 0.000 0.300 251 G HA3 0.548 4.509 3.960 0.001 0.000 0.300 251 G C -1.854 173.108 174.900 0.103 0.000 1.391 251 G CA -0.310 44.682 45.100 -0.178 0.000 0.990 251 G HN 0.506 nan 8.290 nan 0.000 0.501 252 L N 0.797 122.249 121.223 0.381 0.000 2.493 252 L HA 0.831 5.171 4.340 0.001 0.000 0.265 252 L C -0.785 176.259 176.870 0.291 0.000 0.954 252 L CA -0.669 54.377 54.840 0.343 0.000 0.844 252 L CB 2.264 44.419 42.059 0.159 0.000 1.302 252 L HN 0.609 nan 8.230 nan 0.000 0.405 253 R N 2.762 123.385 120.500 0.206 0.000 2.575 253 R HA 0.900 5.240 4.340 0.001 0.000 0.293 253 R C -1.785 174.538 176.300 0.039 0.000 0.983 253 R CA -0.534 55.594 56.100 0.047 0.000 0.887 253 R CB 2.388 32.607 30.300 -0.135 0.000 1.184 253 R HN 0.427 nan 8.270 nan 0.000 0.445 254 V N 2.094 122.025 119.914 0.029 0.000 2.623 254 V HA 0.816 4.937 4.120 0.001 0.000 0.304 254 V C -0.950 175.160 176.094 0.026 0.000 1.054 254 V CA -0.788 61.531 62.300 0.032 0.000 0.882 254 V CB 1.946 33.790 31.823 0.035 0.000 1.002 254 V HN 0.888 nan 8.190 nan 0.000 0.424 255 A N 5.870 128.712 122.820 0.037 0.000 2.386 255 A HA 0.984 5.305 4.320 0.001 0.000 0.311 255 A C -0.782 176.836 177.584 0.056 0.000 1.068 255 A CA -0.611 51.445 52.037 0.032 0.000 0.743 255 A CB 1.487 20.499 19.000 0.021 0.000 1.258 255 A HN 1.036 nan 8.150 nan 0.000 0.429 256 I N -1.045 119.546 120.570 0.035 0.000 2.797 256 I HA 0.930 5.100 4.170 0.001 0.000 0.307 256 I C -0.263 175.877 176.117 0.040 0.000 1.033 256 I CA -0.532 60.795 61.300 0.046 0.000 1.071 256 I CB 2.318 40.330 38.000 0.020 0.000 1.255 256 I HN 0.538 nan 8.210 nan 0.000 0.445 257 T N 1.648 116.243 114.554 0.069 0.000 2.816 257 T HA 0.610 4.960 4.350 0.001 0.000 0.299 257 T C 0.361 175.069 174.700 0.012 0.000 1.230 257 T CA 0.214 62.353 62.100 0.065 0.000 1.007 257 T CB 1.354 70.303 68.868 0.136 0.000 1.289 257 T HN 1.607 nan 8.240 nan 0.000 0.508 258 G N 0.924 109.661 108.800 -0.103 0.000 2.153 258 G HA2 -0.275 3.685 3.960 0.001 0.000 0.252 258 G HA3 -0.275 3.685 3.960 0.001 0.000 0.252 258 G C 0.649 175.402 174.900 -0.246 0.000 0.994 258 G CA 1.391 46.318 45.100 -0.289 0.000 0.698 258 G HN 1.610 nan 8.290 nan 0.000 0.521 259 S N -2.106 113.498 115.700 -0.161 0.000 2.691 259 S HA 0.312 4.782 4.470 0.001 0.000 0.258 259 S C 0.477 175.042 174.600 -0.058 0.000 1.078 259 S CA 0.527 58.676 58.200 -0.086 0.000 1.000 259 S CB 0.656 63.833 63.200 -0.038 0.000 0.942 259 S HN 0.488 nan 8.310 nan 0.000 0.521 260 N N 0.429 119.094 118.700 -0.059 0.000 2.761 260 N HA 0.374 5.115 4.740 0.001 0.000 0.283 260 N C -0.552 174.946 175.510 -0.020 0.000 1.377 260 N CA -0.439 52.601 53.050 -0.017 0.000 0.791 260 N CB 1.737 40.217 38.487 -0.011 0.000 1.540 260 N HN 0.000 nan 8.380 nan 0.000 0.539 261 S N 0.021 115.721 115.700 -0.001 0.000 2.595 261 S HA 0.115 4.585 4.470 0.001 0.000 0.235 261 S C 0.248 174.846 174.600 -0.002 0.000 0.974 261 S CA 0.292 58.488 58.200 -0.006 0.000 0.942 261 S CB -0.169 63.009 63.200 -0.037 0.000 0.766 261 S HN 0.593 nan 8.310 nan 0.000 0.536 262 A N 1.584 124.371 122.820 -0.055 0.000 2.594 262 A HA 0.674 4.995 4.320 0.001 0.000 0.295 262 A C -3.124 174.301 177.584 -0.265 0.000 1.071 262 A CA -1.748 50.160 52.037 -0.216 0.000 0.685 262 A CB 1.108 20.040 19.000 -0.114 0.000 1.285 262 A HN -0.009 nan 8.150 nan 0.000 0.405 263 P HA 0.560 nan 4.420 nan 0.000 0.279 263 P C -1.093 176.074 177.300 -0.222 0.000 1.239 263 P CA 0.051 62.948 63.100 -0.339 0.000 0.789 263 P CB 0.898 32.266 31.700 -0.554 0.000 0.933 264 L N 2.709 123.873 121.223 -0.098 0.000 2.409 264 L HA 0.496 4.836 4.340 0.001 0.000 0.262 264 L C 0.387 177.247 176.870 -0.018 0.000 0.992 264 L CA -1.176 53.636 54.840 -0.047 0.000 0.817 264 L CB 2.010 44.051 42.059 -0.030 0.000 1.350 264 L HN 0.196 nan 8.230 nan 0.000 0.411 265 M N 2.161 121.757 119.600 -0.006 0.000 2.235 265 M HA 0.309 4.789 4.480 0.001 0.000 0.351 265 M C -0.453 175.852 176.300 0.008 0.000 1.178 265 M CA -0.417 54.884 55.300 0.002 0.000 1.143 265 M CB 1.312 33.913 32.600 0.001 0.000 1.530 265 M HN 0.188 nan 8.290 nan 0.000 0.461 266 V N 6.037 125.960 119.914 0.016 0.000 2.370 266 V HA 0.311 4.431 4.120 0.001 0.000 0.279 266 V C -1.908 174.203 176.094 0.027 0.000 1.029 266 V CA -1.503 60.809 62.300 0.021 0.000 0.870 266 V CB 1.341 33.179 31.823 0.026 0.000 0.984 266 V HN 0.661 nan 8.190 nan 0.000 0.451 267 P HA 0.081 nan 4.420 nan 0.000 0.269 267 P C 0.171 177.495 177.300 0.040 0.000 1.252 267 P CA 0.289 63.408 63.100 0.032 0.000 0.780 267 P CB 1.054 32.770 31.700 0.026 0.000 0.829 268 V N -0.692 119.253 119.914 0.051 0.000 3.070 268 V HA 0.171 4.292 4.120 0.001 0.000 0.345 268 V C 1.032 177.166 176.094 0.067 0.000 1.403 268 V CA -0.072 62.264 62.300 0.061 0.000 1.155 268 V CB -0.066 31.799 31.823 0.070 0.000 1.140 268 V HN 0.130 nan 8.190 nan 0.000 0.505 269 D N 2.846 123.282 120.400 0.060 0.000 2.190 269 D HA -0.139 4.502 4.640 0.001 0.000 0.200 269 D C 2.193 178.526 176.300 0.055 0.000 0.992 269 D CA 1.949 55.985 54.000 0.061 0.000 0.854 269 D CB -0.050 40.781 40.800 0.052 0.000 0.936 269 D HN 0.634 nan 8.370 nan 0.000 0.462 270 A N 0.116 122.964 122.820 0.048 0.000 2.186 270 A HA -0.116 4.204 4.320 0.001 0.000 0.219 270 A C 2.139 179.753 177.584 0.049 0.000 1.159 270 A CA 0.810 52.872 52.037 0.042 0.000 0.680 270 A CB -0.506 18.515 19.000 0.035 0.000 0.787 270 A HN 0.270 nan 8.150 nan 0.000 0.467 271 L N -0.989 120.273 121.223 0.065 0.000 2.590 271 L HA 0.231 4.571 4.340 0.001 0.000 0.227 271 L C 0.138 177.055 176.870 0.079 0.000 1.099 271 L CA -0.348 54.539 54.840 0.078 0.000 0.872 271 L CB -0.045 42.079 42.059 0.108 0.000 1.088 271 L HN 0.226 nan 8.230 nan 0.000 0.479 272 L N 0.753 122.020 121.223 0.072 0.000 2.513 272 L HA 0.132 4.473 4.340 0.001 0.000 0.272 272 L C 1.375 178.280 176.870 0.059 0.000 1.187 272 L CA 0.856 55.737 54.840 0.069 0.000 0.895 272 L CB 0.276 42.374 42.059 0.066 0.000 1.147 272 L HN 0.371 nan 8.230 nan 0.000 0.483 273 G N 2.209 111.047 108.800 0.064 0.000 2.284 273 G HA2 -0.219 3.741 3.960 0.001 0.000 0.230 273 G HA3 -0.219 3.741 3.960 0.001 0.000 0.230 273 G C 0.592 175.532 174.900 0.065 0.000 1.021 273 G CA -0.179 44.956 45.100 0.057 0.000 0.619 273 G HN 0.971 nan 8.290 nan 0.000 0.510 274 G N 0.098 108.937 108.800 0.064 0.000 2.653 274 G HA2 0.479 4.439 3.960 0.001 0.000 0.265 274 G HA3 0.479 4.439 3.960 0.001 0.000 0.265 274 G C 0.077 175.019 174.900 0.070 0.000 1.237 274 G CA 0.319 45.451 45.100 0.053 0.000 0.946 274 G HN 0.489 nan 8.290 nan 0.000 0.522 275 N N -1.362 117.356 118.700 0.030 0.000 2.447 275 N HA 0.275 5.016 4.740 0.001 0.000 0.271 275 N C -0.768 174.669 175.510 -0.121 0.000 1.226 275 N CA -0.488 52.565 53.050 0.006 0.000 0.980 275 N CB 1.070 39.553 38.487 -0.007 0.000 1.206 275 N HN 0.629 nan 8.380 nan 0.000 0.558 276 W N 2.081 122.990 121.300 -0.651 0.000 2.298 276 W HA 0.265 4.925 4.660 0.001 0.000 0.327 276 W C -1.397 174.781 176.519 -0.568 0.000 0.988 276 W CA -0.493 56.334 57.345 -0.863 0.000 1.448 276 W CB 0.052 28.373 29.460 -1.899 0.000 1.243 276 W HN 0.680 nan 8.180 nan 0.000 0.388 277 D N 1.539 121.440 120.400 -0.831 0.000 2.636 277 D HA 0.224 4.864 4.640 0.001 0.000 0.275 277 D C 0.579 176.454 176.300 -0.709 0.000 1.130 277 D CA -0.500 53.099 54.000 -0.669 0.000 1.031 277 D CB 0.782 41.377 40.800 -0.341 0.000 1.451 277 D HN -0.021 nan 8.370 nan 0.000 0.505 278 D N -0.281 119.839 120.400 -0.466 0.000 2.158 278 D HA -0.175 4.466 4.640 0.001 0.000 0.197 278 D C 1.971 178.086 176.300 -0.308 0.000 0.995 278 D CA 2.174 55.954 54.000 -0.366 0.000 0.846 278 D CB -0.503 40.162 40.800 -0.225 0.000 0.941 278 D HN 0.509 nan 8.370 nan 0.000 0.456 279 A N 0.710 123.378 122.820 -0.253 0.000 1.930 279 A HA 0.004 4.324 4.320 0.001 0.000 0.217 279 A C 2.297 179.774 177.584 -0.179 0.000 1.175 279 A CA 2.106 54.037 52.037 -0.176 0.000 0.627 279 A CB -0.588 18.334 19.000 -0.130 0.000 0.815 279 A HN 0.247 nan 8.150 nan 0.000 0.443 280 A N -0.166 122.500 122.820 -0.256 0.000 1.897 280 A HA 0.248 4.568 4.320 0.001 0.000 0.215 280 A C 2.502 179.989 177.584 -0.162 0.000 1.181 280 A CA 1.809 53.742 52.037 -0.175 0.000 0.620 280 A CB -1.016 17.887 19.000 -0.161 0.000 0.821 280 A HN 1.017 nan 8.150 nan 0.000 0.443 281 A N -0.107 122.415 122.820 -0.497 0.000 1.908 281 A HA -0.202 4.119 4.320 0.001 0.000 0.218 281 A C 1.972 179.512 177.584 -0.073 0.000 1.181 281 A CA 2.274 54.121 52.037 -0.316 0.000 0.627 281 A CB -0.485 18.190 19.000 -0.541 0.000 0.818 281 A HN 0.519 nan 8.150 nan 0.000 0.445 282 E N -0.150 119.978 120.200 -0.120 0.000 2.150 282 E HA -0.103 4.248 4.350 0.001 0.000 0.193 282 E C 1.917 178.504 176.600 -0.021 0.000 0.985 282 E CA 1.913 58.277 56.400 -0.060 0.000 0.814 282 E CB -0.643 29.012 29.700 -0.074 0.000 0.752 282 E HN 0.521 nan 8.360 nan 0.000 0.466 283 T N 0.944 115.488 114.554 -0.016 0.000 2.904 283 T HA -0.090 4.261 4.350 0.001 0.000 0.267 283 T C 1.634 176.359 174.700 0.042 0.000 1.059 283 T CA 0.999 63.105 62.100 0.011 0.000 1.137 283 T CB -0.260 68.616 68.868 0.014 0.000 0.879 283 T HN 0.127 nan 8.240 nan 0.000 0.467 284 L N 1.841 123.111 121.223 0.080 0.000 2.005 284 L HA 0.122 4.463 4.340 0.001 0.000 0.207 284 L C 2.675 179.587 176.870 0.069 0.000 1.072 284 L CA 1.981 56.886 54.840 0.108 0.000 0.744 284 L CB -1.270 40.912 42.059 0.205 0.000 0.895 284 L HN 0.209 nan 8.230 nan 0.000 0.433 285 A N -0.929 121.927 122.820 0.059 0.000 1.903 285 A HA -0.292 4.028 4.320 0.001 0.000 0.219 285 A C 2.159 179.755 177.584 0.020 0.000 1.191 285 A CA 2.091 54.148 52.037 0.033 0.000 0.638 285 A CB -0.732 18.278 19.000 0.016 0.000 0.823 285 A HN 0.651 nan 8.150 nan 0.000 0.451 286 Q N -0.568 119.242 119.800 0.016 0.000 2.167 286 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 286 Q C 2.168 178.177 176.000 0.016 0.000 0.970 286 Q CA 0.957 56.766 55.803 0.011 0.000 0.855 286 Q CB -0.433 28.309 28.738 0.006 0.000 0.911 286 Q HN 0.746 nan 8.270 nan 0.000 0.438 287 L N -0.425 120.813 121.223 0.025 0.000 2.056 287 L HA -0.132 4.209 4.340 0.001 0.000 0.207 287 L C 2.351 179.235 176.870 0.024 0.000 1.078 287 L CA 0.639 55.495 54.840 0.027 0.000 0.749 287 L CB -0.376 41.705 42.059 0.037 0.000 0.901 287 L HN 0.017 nan 8.230 nan 0.000 0.433 288 V N -0.195 119.735 119.914 0.026 0.000 2.358 288 V HA -0.283 3.838 4.120 0.001 0.000 0.246 288 V C 2.668 178.769 176.094 0.011 0.000 1.047 288 V CA 1.712 64.024 62.300 0.020 0.000 1.035 288 V CB -0.618 31.218 31.823 0.022 0.000 0.658 288 V HN 0.446 nan 8.190 nan 0.000 0.452 289 R N 0.250 120.756 120.500 0.009 0.000 2.091 289 R HA -0.249 4.092 4.340 0.001 0.000 0.238 289 R C 2.358 178.662 176.300 0.006 0.000 1.136 289 R CA 2.071 58.173 56.100 0.004 0.000 0.959 289 R CB -0.169 30.132 30.300 0.002 0.000 0.856 289 R HN 0.377 nan 8.270 nan 0.000 0.437 290 K N -0.143 120.263 120.400 0.010 0.000 2.026 290 K HA -0.061 4.260 4.320 0.001 0.000 0.208 290 K C 1.816 178.423 176.600 0.012 0.000 1.048 290 K CA 2.305 58.599 56.287 0.011 0.000 0.929 290 K CB -0.464 32.044 32.500 0.012 0.000 0.713 290 K HN 0.106 nan 8.250 nan 0.000 0.439 291 T N 0.551 115.113 114.554 0.013 0.000 2.777 291 T HA -0.083 4.267 4.350 0.001 0.000 0.266 291 T C 0.891 175.597 174.700 0.011 0.000 1.040 291 T CA 1.034 63.141 62.100 0.012 0.000 1.141 291 T CB -0.469 68.406 68.868 0.012 0.000 0.868 291 T HN 0.520 nan 8.240 nan 0.000 0.444 292 S N 1.804 117.508 115.700 0.008 0.000 2.584 292 S HA 0.100 4.570 4.470 0.001 0.000 0.270 292 S C 0.002 174.608 174.600 0.011 0.000 1.346 292 S CA -0.586 57.617 58.200 0.005 0.000 1.018 292 S CB 0.352 63.551 63.200 -0.001 0.000 0.899 292 S HN 0.532 nan 8.310 nan 0.000 0.542 293 N N 1.396 120.105 118.700 0.015 0.000 2.673 293 N HA 0.193 4.934 4.740 0.001 0.000 0.265 293 N C -1.344 174.179 175.510 0.022 0.000 1.709 293 N CA -0.417 52.648 53.050 0.025 0.000 0.792 293 N CB 0.735 39.254 38.487 0.054 0.000 1.286 293 N HN 0.497 nan 8.380 nan 0.000 0.506 294 V N 3.025 122.945 119.914 0.010 0.000 2.458 294 V HA 0.116 4.237 4.120 0.001 0.000 0.287 294 V C 0.495 176.598 176.094 0.016 0.000 1.009 294 V CA 0.491 62.797 62.300 0.011 0.000 1.091 294 V CB 0.128 31.955 31.823 0.006 0.000 0.960 294 V HN 0.380 nan 8.190 nan 0.000 0.476 295 L N 4.432 125.672 121.223 0.027 0.000 2.301 295 L HA 0.628 4.969 4.340 0.001 0.000 0.264 295 L C 0.378 177.282 176.870 0.058 0.000 1.016 295 L CA -1.227 53.628 54.840 0.025 0.000 0.821 295 L CB 1.871 43.936 42.059 0.010 0.000 1.346 295 L HN 0.369 nan 8.230 nan 0.000 0.429 296 R N 0.362 120.901 120.500 0.066 0.000 4.164 296 R HA 0.095 4.435 4.340 0.001 0.000 0.195 296 R C 0.713 177.098 176.300 0.142 0.000 1.712 296 R CA 0.206 56.365 56.100 0.098 0.000 1.457 296 R CB -0.717 29.642 30.300 0.099 0.000 1.387 296 R HN 0.726 nan 8.270 nan 0.000 0.785 297 T N -3.304 111.331 114.554 0.135 0.000 3.040 297 T HA 0.079 4.430 4.350 0.001 0.000 0.250 297 T C 0.694 175.461 174.700 0.111 0.000 1.058 297 T CA 0.241 62.438 62.100 0.162 0.000 0.988 297 T CB 0.026 68.985 68.868 0.151 0.000 0.993 297 T HN 0.331 nan 8.240 nan 0.000 0.519 298 T N -0.876 113.735 114.554 0.094 0.000 2.925 298 T HA 0.607 4.958 4.350 0.001 0.000 0.285 298 T C 1.059 175.776 174.700 0.028 0.000 1.021 298 T CA -1.020 61.111 62.100 0.052 0.000 1.042 298 T CB 1.738 70.663 68.868 0.095 0.000 1.037 298 T HN 0.065 nan 8.240 nan 0.000 0.481 299 I N 0.718 121.283 120.570 -0.009 0.000 2.394 299 I HA -0.022 4.148 4.170 0.001 0.000 0.251 299 I C 0.756 176.881 176.117 0.014 0.000 1.136 299 I CA 0.852 62.144 61.300 -0.014 0.000 1.425 299 I CB -0.010 37.967 38.000 -0.037 0.000 1.079 299 I HN 0.702 nan 8.210 nan 0.000 0.425 300 T N 1.114 115.688 114.554 0.033 0.000 2.913 300 T HA 0.341 4.692 4.350 0.001 0.000 0.297 300 T C 0.341 175.092 174.700 0.085 0.000 1.029 300 T CA -0.037 62.096 62.100 0.054 0.000 1.104 300 T CB 1.068 69.986 68.868 0.083 0.000 0.964 300 T HN 0.421 nan 8.240 nan 0.000 0.532 301 G N 0.980 109.833 108.800 0.088 0.000 2.554 301 G HA2 0.254 4.215 3.960 0.001 0.000 0.238 301 G HA3 0.254 4.215 3.960 0.001 0.000 0.238 301 G C 1.237 176.210 174.900 0.121 0.000 1.259 301 G CA -0.703 44.455 45.100 0.097 0.000 0.843 301 G HN 0.602 nan 8.290 nan 0.000 0.582 302 V N 1.560 121.527 119.914 0.088 0.000 2.358 302 V HA -0.150 3.971 4.120 0.001 0.000 0.246 302 V C 2.826 178.959 176.094 0.064 0.000 1.047 302 V CA 2.182 64.523 62.300 0.069 0.000 1.035 302 V CB -0.569 31.282 31.823 0.047 0.000 0.658 302 V HN 0.878 nan 8.190 nan 0.000 0.452 303 K N -0.600 119.844 120.400 0.075 0.000 2.020 303 K HA -0.275 4.045 4.320 0.001 0.000 0.212 303 K C 2.282 178.929 176.600 0.078 0.000 1.050 303 K CA 2.333 58.660 56.287 0.067 0.000 0.929 303 K CB -0.395 32.150 32.500 0.075 0.000 0.714 303 K HN 0.505 nan 8.250 nan 0.000 0.443 304 Y N 1.325 121.636 120.300 0.018 0.000 2.145 304 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 304 Y C 2.123 178.036 175.900 0.022 0.000 1.145 304 Y CA 1.691 59.802 58.100 0.019 0.000 1.148 304 Y CB -0.108 38.364 38.460 0.019 0.000 0.981 304 Y HN 0.020 nan 8.280 nan 0.000 0.507 305 R N -0.237 120.261 120.500 -0.003 0.000 2.127 305 R HA -0.193 4.147 4.340 0.001 0.000 0.238 305 R C 2.504 178.724 176.300 -0.133 0.000 1.134 305 R CA 1.701 57.751 56.100 -0.084 0.000 0.975 305 R CB -0.307 30.026 30.300 0.055 0.000 0.865 305 R HN 0.346 nan 8.270 nan 0.000 0.447 306 R N 0.696 121.145 120.500 -0.085 0.000 2.062 306 R HA -0.053 4.287 4.340 0.001 0.000 0.226 306 R C 2.390 178.626 176.300 -0.107 0.000 1.125 306 R CA 0.878 56.937 56.100 -0.070 0.000 0.966 306 R CB -0.112 30.169 30.300 -0.030 0.000 0.861 306 R HN 0.037 nan 8.270 nan 0.000 0.433 307 R N 0.976 121.396 120.500 -0.133 0.000 2.094 307 R HA -0.132 4.209 4.340 0.001 0.000 0.239 307 R C 2.056 178.240 176.300 -0.193 0.000 1.137 307 R CA 2.372 58.389 56.100 -0.137 0.000 0.943 307 R CB -0.509 29.723 30.300 -0.113 0.000 0.850 307 R HN 0.317 nan 8.270 nan 0.000 0.433 308 V N -0.445 119.251 119.914 -0.363 0.000 2.548 308 V HA -0.145 3.976 4.120 0.001 0.000 0.249 308 V C 2.447 178.441 176.094 -0.168 0.000 1.055 308 V CA 1.331 63.450 62.300 -0.302 0.000 1.065 308 V CB -0.877 30.670 31.823 -0.459 0.000 0.681 308 V HN 0.220 nan 8.190 nan 0.000 0.462 309 L N -0.066 121.068 121.223 -0.148 0.000 1.989 309 L HA -0.101 4.239 4.340 0.001 0.000 0.211 309 L C 2.309 179.148 176.870 -0.051 0.000 1.071 309 L CA 2.118 56.911 54.840 -0.080 0.000 0.749 309 L CB -0.675 41.349 42.059 -0.058 0.000 0.890 309 L HN 0.235 nan 8.230 nan 0.000 0.431 310 L N -0.136 121.058 121.223 -0.049 0.000 2.017 310 L HA -0.120 4.220 4.340 0.001 0.000 0.208 310 L C 2.719 179.583 176.870 -0.011 0.000 1.073 310 L CA 2.030 56.858 54.840 -0.020 0.000 0.745 310 L CB -1.670 40.376 42.059 -0.021 0.000 0.894 310 L HN 0.358 nan 8.230 nan 0.000 0.432 311 A N 0.258 123.058 122.820 -0.032 0.000 1.883 311 A HA -0.208 4.112 4.320 0.001 0.000 0.217 311 A C 2.196 179.780 177.584 -0.001 0.000 1.186 311 A CA 2.110 54.138 52.037 -0.016 0.000 0.624 311 A CB -0.974 18.005 19.000 -0.035 0.000 0.822 311 A HN 0.563 nan 8.150 nan 0.000 0.444 312 I N -1.483 119.073 120.570 -0.024 0.000 2.761 312 I HA -0.090 4.080 4.170 0.001 0.000 0.261 312 I C 2.238 178.353 176.117 -0.004 0.000 1.198 312 I CA 1.509 62.797 61.300 -0.021 0.000 1.482 312 I CB -0.513 37.452 38.000 -0.059 0.000 1.100 312 I HN 0.325 nan 8.210 nan 0.000 0.445 313 S N 2.031 117.736 115.700 0.009 0.000 2.382 313 S HA -0.140 4.330 4.470 0.001 0.000 0.228 313 S C 2.161 176.803 174.600 0.071 0.000 1.027 313 S CA 0.771 58.988 58.200 0.028 0.000 0.991 313 S CB -0.508 62.714 63.200 0.037 0.000 0.823 313 S HN 0.540 nan 8.310 nan 0.000 0.469 314 R N 1.558 122.130 120.500 0.120 0.000 2.062 314 R HA 0.003 4.344 4.340 0.001 0.000 0.231 314 R C 2.629 179.056 176.300 0.212 0.000 1.136 314 R CA 1.506 57.756 56.100 0.249 0.000 0.948 314 R CB -0.464 29.953 30.300 0.196 0.000 0.845 314 R HN 0.557 nan 8.270 nan 0.000 0.430 315 K N 1.082 121.553 120.400 0.118 0.000 2.044 315 K HA -0.180 4.141 4.320 0.001 0.000 0.210 315 K C 2.035 178.672 176.600 0.062 0.000 1.049 315 K CA 1.816 58.157 56.287 0.089 0.000 0.927 315 K CB -0.284 32.242 32.500 0.044 0.000 0.713 315 K HN 0.113 nan 8.250 nan 0.000 0.443 316 V N 0.588 120.515 119.914 0.022 0.000 2.453 316 V HA -0.145 3.975 4.120 0.001 0.000 0.247 316 V C 2.082 178.156 176.094 -0.033 0.000 1.048 316 V CA 1.457 63.755 62.300 -0.003 0.000 1.049 316 V CB 0.174 31.986 31.823 -0.018 0.000 0.672 316 V HN 0.264 nan 8.190 nan 0.000 0.457 317 V N 0.170 120.021 119.914 -0.104 0.000 2.358 317 V HA -0.205 3.916 4.120 0.001 0.000 0.246 317 V C 2.461 178.364 176.094 -0.318 0.000 1.047 317 V CA 2.408 64.508 62.300 -0.332 0.000 1.035 317 V CB -0.739 30.638 31.823 -0.743 0.000 0.658 317 V HN 0.630 nan 8.190 nan 0.000 0.452 318 D N -0.368 119.999 120.400 -0.056 0.000 2.116 318 D HA -0.237 4.404 4.640 0.001 0.000 0.193 318 D C 2.279 178.683 176.300 0.174 0.000 0.998 318 D CA 1.728 55.873 54.000 0.241 0.000 0.836 318 D CB 0.040 41.058 40.800 0.362 0.000 0.951 318 D HN 0.535 nan 8.370 nan 0.000 0.449 319 Q N -0.104 119.756 119.800 0.100 0.000 2.096 319 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 319 Q C 2.573 178.615 176.000 0.070 0.000 0.982 319 Q CA 0.887 56.740 55.803 0.082 0.000 0.850 319 Q CB 0.005 28.774 28.738 0.052 0.000 0.901 319 Q HN 0.368 nan 8.270 nan 0.000 0.422 320 L N -0.646 120.604 121.223 0.044 0.000 2.027 320 L HA -0.172 4.169 4.340 0.001 0.000 0.206 320 L C 2.331 179.231 176.870 0.050 0.000 1.074 320 L CA 0.930 55.790 54.840 0.032 0.000 0.745 320 L CB -0.620 41.447 42.059 0.013 0.000 0.898 320 L HN 0.518 nan 8.230 nan 0.000 0.433 321 W N 1.558 122.776 121.300 -0.137 0.000 2.335 321 W HA -0.209 4.452 4.660 0.001 0.000 0.311 321 W C 1.832 178.352 176.519 0.002 0.000 1.213 321 W CA 1.442 58.731 57.345 -0.094 0.000 1.274 321 W CB 0.031 29.401 29.460 -0.150 0.000 1.148 321 W HN 0.168 nan 8.180 nan 0.000 0.498 322 E N 0.427 120.766 120.200 0.231 0.000 2.494 322 E HA 0.082 4.432 4.350 0.001 0.000 0.193 322 E C 0.772 177.392 176.600 0.033 0.000 1.074 322 E CA 0.347 56.830 56.400 0.138 0.000 0.867 322 E CB -0.225 29.597 29.700 0.203 0.000 0.924 322 E HN 0.116 nan 8.360 nan 0.000 0.502 323 A N 0.000 122.816 122.820 -0.007 0.000 2.254 323 A HA 0.000 4.320 4.320 0.001 0.000 0.244 323 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 323 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486