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_E 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 N N 5.001 123.699 118.700 -0.003 0.000 2.488 2 N HA 0.411 5.153 4.740 0.003 0.000 0.274 2 N C -0.768 174.746 175.510 0.006 0.000 1.111 2 N CA -0.065 52.988 53.050 0.005 0.000 0.974 2 N CB 1.276 39.768 38.487 0.009 0.000 1.089 2 N HN 0.645 nan 8.380 nan 0.000 0.465 3 I N 3.225 123.805 120.570 0.018 0.000 2.556 3 I HA 0.091 4.263 4.170 0.003 0.000 0.284 3 I C 0.337 176.474 176.117 0.034 0.000 1.114 3 I CA 0.339 61.653 61.300 0.024 0.000 1.418 3 I CB 0.366 38.394 38.000 0.047 0.000 1.394 3 I HN 0.251 nan 8.210 nan 0.000 0.552 4 L N 4.719 125.953 121.223 0.018 0.000 2.415 4 L HA 0.411 4.753 4.340 0.003 0.000 0.256 4 L C 0.190 177.081 176.870 0.034 0.000 1.010 4 L CA -0.892 53.979 54.840 0.052 0.000 0.826 4 L CB 2.559 44.645 42.059 0.046 0.000 1.405 4 L HN 0.598 nan 8.230 nan 0.000 0.410 5 T N -3.207 111.428 114.554 0.136 0.000 2.856 5 T HA 0.005 4.356 4.350 0.003 0.000 0.306 5 T C 0.178 174.866 174.700 -0.022 0.000 1.062 5 T CA -0.493 61.693 62.100 0.144 0.000 1.083 5 T CB 0.639 69.667 68.868 0.268 0.000 0.984 5 T HN 0.521 nan 8.240 nan 0.000 0.542 6 D N 1.582 121.969 120.400 -0.021 0.000 2.885 6 D HA 0.160 4.802 4.640 0.003 0.000 0.234 6 D C -0.060 176.190 176.300 -0.084 0.000 1.129 6 D CA -0.830 53.095 54.000 -0.125 0.000 0.991 6 D CB -1.288 39.481 40.800 -0.051 0.000 1.137 6 D HN 0.483 nan 8.370 nan 0.000 0.459 7 F N -0.493 119.458 119.950 0.001 0.000 2.403 7 F HA 0.545 5.074 4.527 0.003 0.000 0.320 7 F C 0.655 176.421 175.800 -0.056 0.000 1.176 7 F CA -1.021 56.970 58.000 -0.016 0.000 1.206 7 F CB 0.415 39.408 39.000 -0.013 0.000 1.235 7 F HN -0.300 nan 8.300 nan 0.000 0.565 8 R N 0.570 121.197 120.500 0.210 0.000 2.459 8 R HA 0.397 4.738 4.340 0.003 0.000 0.281 8 R C -0.863 175.426 176.300 -0.018 0.000 1.050 8 R CA -0.544 55.548 56.100 -0.013 0.000 1.055 8 R CB 1.219 31.417 30.300 -0.171 0.000 1.045 8 R HN 0.798 nan 8.270 nan 0.000 0.495 9 T N 3.938 118.430 114.554 -0.103 0.000 2.842 9 T HA 0.259 4.611 4.350 0.003 0.000 0.308 9 T C -0.465 174.133 174.700 -0.171 0.000 1.041 9 T CA -0.641 61.427 62.100 -0.053 0.000 0.964 9 T CB 0.317 69.251 68.868 0.108 0.000 0.972 9 T HN 0.267 nan 8.240 nan 0.000 0.460 10 H N 2.894 121.999 119.070 0.059 0.000 2.548 10 H HA 0.360 4.917 4.556 0.003 0.000 0.331 10 H C 0.512 175.854 175.328 0.025 0.000 1.093 10 H CA -0.343 55.727 56.048 0.035 0.000 1.367 10 H CB 1.095 30.870 29.762 0.023 0.000 1.455 10 H HN 0.376 nan 8.280 nan 0.000 0.519 11 R N 3.535 124.121 120.500 0.142 0.000 2.724 11 R HA 0.225 4.567 4.340 0.003 0.000 0.284 11 R C -2.345 173.993 176.300 0.063 0.000 1.481 11 R CA -1.586 54.562 56.100 0.080 0.000 1.652 11 R CB 0.814 31.148 30.300 0.056 0.000 1.175 11 R HN 0.506 nan 8.270 nan 0.000 0.613 12 P HA 0.062 nan 4.420 nan 0.000 0.269 12 P C 0.108 177.419 177.300 0.018 0.000 1.209 12 P CA -0.018 63.098 63.100 0.027 0.000 0.776 12 P CB 1.314 33.022 31.700 0.013 0.000 0.876 13 A N 1.668 124.494 122.820 0.010 0.000 2.220 13 A HA 0.231 4.553 4.320 0.003 0.000 0.211 13 A C 0.964 178.548 177.584 0.000 0.000 1.176 13 A CA 0.982 53.023 52.037 0.007 0.000 0.834 13 A CB -0.306 18.698 19.000 0.006 0.000 0.868 13 A HN 0.719 nan 8.150 nan 0.000 0.488 14 T N -4.822 109.730 114.554 -0.003 0.000 2.864 14 T HA 0.552 4.904 4.350 0.003 0.000 0.299 14 T C 0.725 175.418 174.700 -0.012 0.000 1.166 14 T CA -0.569 61.526 62.100 -0.008 0.000 1.007 14 T CB 0.799 69.661 68.868 -0.010 0.000 1.219 14 T HN -0.070 nan 8.240 nan 0.000 0.506 15 L N 1.020 122.233 121.223 -0.015 0.000 2.083 15 L HA 0.016 4.358 4.340 0.003 0.000 0.209 15 L C 3.172 180.029 176.870 -0.022 0.000 1.083 15 L CA 1.776 56.605 54.840 -0.019 0.000 0.752 15 L CB -0.867 41.178 42.059 -0.023 0.000 0.899 15 L HN 0.970 nan 8.230 nan 0.000 0.433 16 A N -0.163 122.644 122.820 -0.021 0.000 1.877 16 A HA -0.244 4.078 4.320 0.003 0.000 0.216 16 A C 1.959 179.526 177.584 -0.027 0.000 1.186 16 A CA 2.016 54.039 52.037 -0.024 0.000 0.620 16 A CB -0.529 18.458 19.000 -0.021 0.000 0.822 16 A HN 0.361 nan 8.150 nan 0.000 0.443 17 D N 0.031 120.416 120.400 -0.025 0.000 2.117 17 D HA -0.069 4.572 4.640 0.003 0.000 0.197 17 D C 2.268 178.544 176.300 -0.039 0.000 0.987 17 D CA 1.521 55.502 54.000 -0.031 0.000 0.829 17 D CB -0.433 40.354 40.800 -0.021 0.000 0.961 17 D HN 0.426 nan 8.370 nan 0.000 0.460 18 A N 0.745 123.550 122.820 -0.026 0.000 1.877 18 A HA -0.140 4.182 4.320 0.003 0.000 0.216 18 A C 2.578 180.143 177.584 -0.032 0.000 1.186 18 A CA 1.208 53.232 52.037 -0.023 0.000 0.620 18 A CB -0.820 18.172 19.000 -0.013 0.000 0.822 18 A HN 0.139 nan 8.150 nan 0.000 0.443 19 V N 1.170 121.064 119.914 -0.032 0.000 2.343 19 V HA -0.273 3.849 4.120 0.003 0.000 0.247 19 V C 2.272 178.342 176.094 -0.040 0.000 1.051 19 V CA 2.180 64.460 62.300 -0.034 0.000 1.036 19 V CB -0.928 30.877 31.823 -0.032 0.000 0.654 19 V HN 0.578 nan 8.190 nan 0.000 0.451 20 N N 0.568 119.240 118.700 -0.046 0.000 2.188 20 N HA -0.100 4.642 4.740 0.003 0.000 0.184 20 N C 1.864 177.328 175.510 -0.077 0.000 1.018 20 N CA 1.590 54.607 53.050 -0.054 0.000 0.858 20 N CB -0.451 38.003 38.487 -0.055 0.000 0.989 20 N HN 0.500 nan 8.380 nan 0.000 0.426 21 A N 1.069 123.828 122.820 -0.103 0.000 1.969 21 A HA 0.007 4.328 4.320 0.003 0.000 0.218 21 A C 2.180 179.716 177.584 -0.079 0.000 1.169 21 A CA 0.727 52.666 52.037 -0.163 0.000 0.635 21 A CB -0.608 18.263 19.000 -0.215 0.000 0.810 21 A HN 0.215 nan 8.150 nan 0.000 0.445 22 L N -0.675 120.522 121.223 -0.043 0.000 2.622 22 L HA -0.055 4.287 4.340 0.003 0.000 0.233 22 L C 2.693 179.553 176.870 -0.017 0.000 1.156 22 L CA 0.404 55.233 54.840 -0.019 0.000 0.866 22 L CB -0.280 41.767 42.059 -0.019 0.000 0.980 22 L HN 0.444 nan 8.230 nan 0.000 0.448 23 A N 0.299 123.104 122.820 -0.026 0.000 1.968 23 A HA 0.157 4.479 4.320 0.003 0.000 0.217 23 A C 1.557 179.137 177.584 -0.007 0.000 1.169 23 A CA 0.802 52.828 52.037 -0.018 0.000 0.638 23 A CB -0.310 18.675 19.000 -0.024 0.000 0.812 23 A HN 0.318 nan 8.150 nan 0.000 0.446 24 A N 0.299 123.116 122.820 -0.004 0.000 2.406 24 A HA 0.366 4.687 4.320 0.003 0.000 0.243 24 A C 0.204 177.804 177.584 0.027 0.000 1.082 24 A CA -0.305 51.741 52.037 0.015 0.000 0.786 24 A CB 0.021 19.038 19.000 0.029 0.000 1.029 24 A HN 0.567 nan 8.150 nan 0.000 0.495 25 E N -0.008 120.213 120.200 0.034 0.000 2.408 25 E HA 0.366 4.717 4.350 0.003 0.000 0.259 25 E C 0.733 177.364 176.600 0.050 0.000 1.110 25 E CA 0.644 57.066 56.400 0.038 0.000 0.929 25 E CB 0.405 30.128 29.700 0.039 0.000 0.971 25 E HN 1.387 nan 8.360 nan 0.000 0.438 26 A N 2.075 124.925 122.820 0.050 0.000 2.640 26 A HA -0.189 4.133 4.320 0.003 0.000 0.300 26 A C -0.027 177.584 177.584 0.045 0.000 1.499 26 A CA 1.194 53.265 52.037 0.058 0.000 0.759 26 A CB -1.956 17.093 19.000 0.081 0.000 1.048 26 A HN 0.399 nan 8.150 nan 0.000 0.450 27 T N 0.650 115.223 114.554 0.031 0.000 2.792 27 T HA 0.652 5.004 4.350 0.003 0.000 0.280 27 T C -0.072 174.626 174.700 -0.004 0.000 0.990 27 T CA -0.377 61.737 62.100 0.024 0.000 0.960 27 T CB 1.149 70.046 68.868 0.048 0.000 0.939 27 T HN 0.496 nan 8.240 nan 0.000 0.439 28 L N 4.378 125.578 121.223 -0.038 0.000 2.354 28 L HA 0.573 4.915 4.340 0.003 0.000 0.269 28 L C -2.545 174.295 176.870 -0.050 0.000 1.005 28 L CA -2.757 52.053 54.840 -0.050 0.000 0.819 28 L CB 1.984 43.994 42.059 -0.082 0.000 1.311 28 L HN 0.323 nan 8.230 nan 0.000 0.423 29 P HA 0.288 nan 4.420 nan 0.000 0.274 29 P C -1.272 176.006 177.300 -0.037 0.000 1.231 29 P CA -0.358 62.727 63.100 -0.025 0.000 0.790 29 P CB 0.961 32.651 31.700 -0.018 0.000 0.951 30 L N 1.694 122.899 121.223 -0.030 0.000 2.439 30 L HA 0.716 5.058 4.340 0.003 0.000 0.270 30 L C 0.192 177.056 176.870 -0.010 0.000 0.972 30 L CA -0.052 54.769 54.840 -0.032 0.000 0.836 30 L CB 1.324 43.349 42.059 -0.056 0.000 1.255 30 L HN 0.517 nan 8.230 nan 0.000 0.404 31 G N 2.575 111.375 108.800 -0.001 0.000 3.329 31 G HA2 0.445 4.407 3.960 0.003 0.000 0.180 31 G HA3 0.445 4.407 3.960 0.003 0.000 0.180 31 G C 0.698 175.604 174.900 0.010 0.000 1.640 31 G CA 0.123 45.227 45.100 0.007 0.000 1.018 31 G HN 0.908 nan 8.290 nan 0.000 0.581 32 A N -1.418 121.411 122.820 0.016 0.000 2.119 32 A HA 0.392 4.713 4.320 0.003 0.000 0.217 32 A C 2.044 179.641 177.584 0.021 0.000 1.153 32 A CA 1.703 53.750 52.037 0.018 0.000 0.692 32 A CB -0.740 18.273 19.000 0.022 0.000 0.799 32 A HN 2.237 nan 8.150 nan 0.000 0.458 33 G N -1.356 107.457 108.800 0.022 0.000 2.143 33 G HA2 -0.340 3.622 3.960 0.003 0.000 0.249 33 G HA3 -0.340 3.622 3.960 0.003 0.000 0.249 33 G C 1.054 175.977 174.900 0.039 0.000 0.981 33 G CA 1.406 46.519 45.100 0.022 0.000 0.665 33 G HN 1.290 nan 8.290 nan 0.000 0.528 34 T N -3.105 111.483 114.554 0.057 0.000 2.962 34 T HA 0.061 4.412 4.350 0.003 0.000 0.270 34 T C 1.501 176.255 174.700 0.089 0.000 1.088 34 T CA 2.038 64.195 62.100 0.096 0.000 1.127 34 T CB 0.091 69.047 68.868 0.148 0.000 0.883 34 T HN 0.367 nan 8.240 nan 0.000 0.493 35 D N -0.055 120.387 120.400 0.071 0.000 2.615 35 D HA 0.140 4.781 4.640 0.003 0.000 0.259 35 D C 1.816 178.148 176.300 0.053 0.000 0.999 35 D CA -0.070 53.979 54.000 0.083 0.000 0.938 35 D CB -0.275 40.586 40.800 0.101 0.000 1.121 35 D HN 0.196 nan 8.370 nan 0.000 0.487 36 L N 0.658 121.900 121.223 0.033 0.000 2.027 36 L HA 0.051 4.393 4.340 0.003 0.000 0.206 36 L C 2.045 178.906 176.870 -0.015 0.000 1.074 36 L CA 1.535 56.374 54.840 -0.000 0.000 0.745 36 L CB -0.594 41.452 42.059 -0.021 0.000 0.898 36 L HN 0.174 nan 8.230 nan 0.000 0.433 37 L N -0.612 120.614 121.223 0.004 0.000 2.046 37 L HA -0.143 4.199 4.340 0.003 0.000 0.208 37 L C -0.114 176.763 176.870 0.012 0.000 1.077 37 L CA 1.191 56.041 54.840 0.017 0.000 0.747 37 L CB -1.908 40.173 42.059 0.037 0.000 0.896 37 L HN 0.232 nan 8.230 nan 0.000 0.432 38 P HA -0.115 nan 4.420 nan 0.000 0.215 38 P C 1.011 178.293 177.300 -0.031 0.000 1.153 38 P CA 1.238 64.341 63.100 0.005 0.000 0.853 38 P CB -0.006 31.709 31.700 0.025 0.000 0.788 39 N N -0.991 117.681 118.700 -0.047 0.000 2.142 39 N HA -0.077 4.665 4.740 0.003 0.000 0.186 39 N C 1.683 177.120 175.510 -0.122 0.000 1.023 39 N CA 1.042 54.026 53.050 -0.110 0.000 0.852 39 N CB -0.983 37.447 38.487 -0.096 0.000 0.998 39 N HN 0.124 nan 8.380 nan 0.000 0.424 40 L N 0.398 121.570 121.223 -0.085 0.000 2.093 40 L HA -0.049 4.293 4.340 0.003 0.000 0.208 40 L C 2.242 179.085 176.870 -0.045 0.000 1.085 40 L CA 0.880 55.668 54.840 -0.087 0.000 0.755 40 L CB -0.219 41.815 42.059 -0.041 0.000 0.904 40 L HN 0.137 nan 8.230 nan 0.000 0.435 41 R N -0.111 120.382 120.500 -0.011 0.000 2.120 41 R HA -0.113 4.229 4.340 0.003 0.000 0.234 41 R C 2.093 178.397 176.300 0.006 0.000 1.123 41 R CA 1.011 57.118 56.100 0.011 0.000 0.975 41 R CB -0.164 30.145 30.300 0.016 0.000 0.866 41 R HN 0.322 nan 8.270 nan 0.000 0.446 42 R N -0.438 120.047 120.500 -0.024 0.000 2.313 42 R HA 0.051 4.393 4.340 0.003 0.000 0.199 42 R C 0.710 177.020 176.300 0.017 0.000 0.958 42 R CA 0.589 56.682 56.100 -0.011 0.000 1.047 42 R CB 0.569 30.828 30.300 -0.069 0.000 0.955 42 R HN 0.413 nan 8.270 nan 0.000 0.481 43 G N 1.052 109.841 108.800 -0.018 0.000 2.132 43 G HA2 -0.237 3.725 3.960 0.003 0.000 0.234 43 G HA3 -0.237 3.725 3.960 0.003 0.000 0.234 43 G C 0.076 174.960 174.900 -0.027 0.000 0.989 43 G CA -0.409 44.692 45.100 0.002 0.000 0.676 43 G HN 0.227 nan 8.290 nan 0.000 0.522 44 L N 1.058 122.172 121.223 -0.182 0.000 2.466 44 L HA 0.561 4.902 4.340 0.003 0.000 0.248 44 L C 1.100 177.650 176.870 -0.533 0.000 1.240 44 L CA 0.395 55.019 54.840 -0.360 0.000 1.180 44 L CB -0.234 41.544 42.059 -0.468 0.000 1.413 44 L HN 0.860 nan 8.230 nan 0.000 0.406 45 G N 0.451 108.881 108.800 -0.616 0.000 2.453 45 G HA2 -0.002 3.960 3.960 0.003 0.000 0.665 45 G HA3 -0.002 3.960 3.960 0.003 0.000 0.665 45 G C -1.187 173.503 174.900 -0.350 0.000 1.411 45 G CA -0.991 43.873 45.100 -0.394 0.000 0.889 45 G HN 0.498 nan 8.290 nan 0.000 0.651 46 H N 1.662 120.805 119.070 0.122 0.000 2.429 46 H HA 0.421 4.978 4.556 0.003 0.000 0.231 46 H C -1.974 173.422 175.328 0.114 0.000 1.416 46 H CA -0.761 55.372 56.048 0.142 0.000 1.443 46 H CB 1.260 31.126 29.762 0.173 0.000 1.591 46 H HN 0.594 nan 8.280 nan 0.000 0.507 47 P HA 0.146 nan 4.420 nan 0.000 0.272 47 P C 0.363 177.755 177.300 0.154 0.000 1.223 47 P CA -0.223 62.923 63.100 0.077 0.000 0.784 47 P CB 1.792 33.443 31.700 -0.082 0.000 0.923 48 A N 1.278 124.174 122.820 0.126 0.000 2.169 48 A HA 0.542 4.863 4.320 0.003 0.000 0.210 48 A C 0.876 178.561 177.584 0.168 0.000 1.168 48 A CA 0.914 53.042 52.037 0.153 0.000 0.813 48 A CB -0.146 18.923 19.000 0.116 0.000 0.861 48 A HN 0.813 nan 8.150 nan 0.000 0.481 49 A N -0.848 122.032 122.820 0.101 0.000 2.594 49 A HA 0.633 4.954 4.320 0.003 0.000 0.296 49 A C -1.451 176.084 177.584 -0.083 0.000 1.061 49 A CA -0.412 51.661 52.037 0.061 0.000 0.689 49 A CB 0.597 19.691 19.000 0.156 0.000 1.280 49 A HN 0.213 nan 8.150 nan 0.000 0.406 50 L N 1.319 122.445 121.223 -0.163 0.000 2.362 50 L HA 0.640 4.982 4.340 0.003 0.000 0.271 50 L C -0.901 175.954 176.870 -0.025 0.000 1.002 50 L CA -1.134 53.583 54.840 -0.205 0.000 0.818 50 L CB 2.115 43.911 42.059 -0.439 0.000 1.298 50 L HN 0.470 nan 8.230 nan 0.000 0.420 51 V N 1.279 121.200 119.914 0.011 0.000 2.293 51 V HA 0.129 4.250 4.120 0.003 0.000 0.275 51 V C -0.249 175.861 176.094 0.027 0.000 1.021 51 V CA -0.608 61.735 62.300 0.072 0.000 0.815 51 V CB 1.239 33.100 31.823 0.062 0.000 1.025 51 V HN 0.633 nan 8.190 nan 0.000 0.448 52 D N 4.068 124.489 120.400 0.036 0.000 2.401 52 D HA 0.149 4.790 4.640 0.003 0.000 0.254 52 D C 0.801 177.114 176.300 0.021 0.000 1.192 52 D CA 0.211 54.224 54.000 0.021 0.000 0.885 52 D CB 1.209 42.027 40.800 0.029 0.000 1.147 52 D HN 0.450 nan 8.370 nan 0.000 0.478 53 L N 2.707 123.936 121.223 0.010 0.000 2.585 53 L HA 0.054 4.395 4.340 0.003 0.000 0.226 53 L C 2.203 179.077 176.870 0.005 0.000 1.113 53 L CA 0.378 55.222 54.840 0.006 0.000 0.876 53 L CB -0.325 41.733 42.059 -0.002 0.000 1.072 53 L HN 0.488 nan 8.230 nan 0.000 0.468 54 T N -3.226 111.332 114.554 0.008 0.000 3.098 54 T HA -0.044 4.308 4.350 0.003 0.000 0.266 54 T C 1.571 176.276 174.700 0.009 0.000 1.145 54 T CA 0.942 63.047 62.100 0.007 0.000 1.092 54 T CB -0.183 68.690 68.868 0.009 0.000 0.908 54 T HN 0.364 nan 8.240 nan 0.000 0.526 55 G N 0.629 109.436 108.800 0.012 0.000 3.126 55 G HA2 0.393 4.355 3.960 0.003 0.000 0.224 55 G HA3 0.393 4.355 3.960 0.003 0.000 0.224 55 G C 0.293 175.198 174.900 0.009 0.000 1.142 55 G CA -0.598 44.509 45.100 0.012 0.000 0.759 55 G HN 0.568 nan 8.290 nan 0.000 0.550 56 I N 2.372 122.945 120.570 0.005 0.000 2.379 56 I HA 0.096 4.268 4.170 0.003 0.000 0.290 56 I C -0.421 175.695 176.117 -0.001 0.000 1.063 56 I CA -0.601 60.699 61.300 0.001 0.000 1.351 56 I CB 0.803 38.801 38.000 -0.003 0.000 1.410 56 I HN -0.026 nan 8.210 nan 0.000 0.505 57 D N 6.052 126.452 120.400 -0.001 0.000 2.458 57 D HA 0.090 4.731 4.640 0.003 0.000 0.243 57 D C 1.183 177.480 176.300 -0.006 0.000 1.146 57 D CA 1.018 55.017 54.000 -0.002 0.000 0.877 57 D CB 1.316 42.115 40.800 -0.001 0.000 1.176 57 D HN 0.940 nan 8.370 nan 0.000 0.461 58 G N 1.915 110.712 108.800 -0.006 0.000 2.179 58 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 58 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 58 G C 0.883 175.774 174.900 -0.015 0.000 0.977 58 G CA 0.315 45.409 45.100 -0.010 0.000 0.641 58 G HN 0.494 nan 8.290 nan 0.000 0.533 59 L N 0.662 121.876 121.223 -0.014 0.000 2.552 59 L HA 0.687 5.029 4.340 0.003 0.000 0.227 59 L C 2.321 179.178 176.870 -0.022 0.000 1.146 59 L CA 2.203 57.031 54.840 -0.020 0.000 0.858 59 L CB -0.076 41.973 42.059 -0.016 0.000 0.969 59 L HN 0.669 nan 8.230 nan 0.000 0.451 60 A N -1.893 120.917 122.820 -0.017 0.000 2.535 60 A HA 0.326 4.648 4.320 0.003 0.000 0.273 60 A C 0.739 178.310 177.584 -0.021 0.000 1.267 60 A CA -0.215 51.811 52.037 -0.018 0.000 0.940 60 A CB -0.519 18.477 19.000 -0.008 0.000 1.101 60 A HN 0.267 nan 8.150 nan 0.000 0.521 61 T N 1.161 115.699 114.554 -0.026 0.000 2.884 61 T HA 0.442 4.794 4.350 0.003 0.000 0.298 61 T C -0.078 174.589 174.700 -0.054 0.000 0.998 61 T CA 0.694 62.778 62.100 -0.026 0.000 1.124 61 T CB 0.518 69.374 68.868 -0.021 0.000 0.931 61 T HN 0.253 nan 8.240 nan 0.000 0.531 62 I N 3.446 123.982 120.570 -0.057 0.000 2.378 62 I HA 0.476 4.648 4.170 0.003 0.000 0.291 62 I C 0.249 176.304 176.117 -0.103 0.000 0.992 62 I CA -0.440 60.778 61.300 -0.136 0.000 1.154 62 I CB 1.498 39.363 38.000 -0.225 0.000 1.315 62 I HN 0.726 nan 8.210 nan 0.000 0.448 63 S N 2.643 118.267 115.700 -0.126 0.000 2.596 63 S HA 0.618 5.090 4.470 0.003 0.000 0.270 63 S C -0.627 173.932 174.600 -0.069 0.000 1.155 63 S CA -0.808 57.357 58.200 -0.058 0.000 0.827 63 S CB 1.956 65.139 63.200 -0.028 0.000 1.130 63 S HN 0.569 nan 8.310 nan 0.000 0.467 64 T N 0.784 115.340 114.554 0.004 0.000 2.772 64 T HA 0.641 4.993 4.350 0.003 0.000 0.288 64 T C -0.040 174.683 174.700 0.037 0.000 0.994 64 T CA -0.706 61.418 62.100 0.039 0.000 0.951 64 T CB 0.523 69.470 68.868 0.131 0.000 0.933 64 T HN 0.430 nan 8.240 nan 0.000 0.447 65 L N 2.411 123.648 121.223 0.023 0.000 2.456 65 L HA 0.469 4.811 4.340 0.003 0.000 0.246 65 L C 2.130 179.023 176.870 0.039 0.000 1.238 65 L CA 0.426 55.278 54.840 0.020 0.000 0.826 65 L CB -0.489 41.573 42.059 0.006 0.000 1.150 65 L HN 0.879 nan 8.230 nan 0.000 0.514 66 A N 0.588 123.425 122.820 0.028 0.000 1.851 66 A HA -0.186 4.135 4.320 0.003 0.000 0.216 66 A C 1.342 178.949 177.584 0.040 0.000 1.195 66 A CA 1.699 53.754 52.037 0.030 0.000 0.622 66 A CB -0.976 18.036 19.000 0.020 0.000 0.831 66 A HN 0.870 nan 8.150 nan 0.000 0.444 67 D N -1.178 119.246 120.400 0.041 0.000 2.348 67 D HA 0.240 4.881 4.640 0.003 0.000 0.248 67 D C 1.078 177.424 176.300 0.076 0.000 1.142 67 D CA 0.933 54.963 54.000 0.050 0.000 0.904 67 D CB -1.021 39.805 40.800 0.043 0.000 0.901 67 D HN 0.970 nan 8.370 nan 0.000 0.523 68 G N -0.713 108.143 108.800 0.093 0.000 2.162 68 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 68 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 68 G C 0.370 175.418 174.900 0.246 0.000 0.976 68 G CA 0.293 45.483 45.100 0.149 0.000 0.655 68 G HN 0.469 nan 8.290 nan 0.000 0.533 69 S N -0.667 115.130 115.700 0.161 0.000 2.603 69 S HA 0.601 5.073 4.470 0.003 0.000 0.268 69 S C 0.166 174.767 174.600 0.002 0.000 1.317 69 S CA -0.189 58.084 58.200 0.123 0.000 1.012 69 S CB 1.461 64.679 63.200 0.030 0.000 0.926 69 S HN 0.928 nan 8.310 nan 0.000 0.539 70 L N 2.991 124.049 121.223 -0.274 0.000 2.295 70 L HA 0.584 4.925 4.340 0.003 0.000 0.285 70 L C -0.129 176.531 176.870 -0.351 0.000 1.035 70 L CA -0.122 54.403 54.840 -0.526 0.000 0.806 70 L CB 0.991 42.269 42.059 -1.302 0.000 1.214 70 L HN 0.590 nan 8.230 nan 0.000 0.426 71 R N 5.923 126.272 120.500 -0.253 0.000 2.439 71 R HA 0.636 4.977 4.340 0.003 0.000 0.310 71 R C -1.609 174.577 176.300 -0.190 0.000 0.955 71 R CA -0.517 55.470 56.100 -0.187 0.000 0.853 71 R CB 0.882 31.111 30.300 -0.117 0.000 1.171 71 R HN 0.777 nan 8.270 nan 0.000 0.449 72 I N 3.800 124.261 120.570 -0.182 0.000 2.410 72 I HA 0.324 4.496 4.170 0.003 0.000 0.286 72 I C 0.825 176.877 176.117 -0.108 0.000 1.009 72 I CA -0.972 60.234 61.300 -0.157 0.000 1.111 72 I CB 2.020 39.915 38.000 -0.176 0.000 1.262 72 I HN 0.720 nan 8.210 nan 0.000 0.443 73 G N 3.421 112.170 108.800 -0.084 0.000 2.544 73 G HA2 0.302 4.264 3.960 0.003 0.000 0.242 73 G HA3 0.302 4.264 3.960 0.003 0.000 0.242 73 G C 0.979 175.846 174.900 -0.055 0.000 1.247 73 G CA 0.048 45.111 45.100 -0.062 0.000 0.840 73 G HN 0.849 nan 8.290 nan 0.000 0.578 74 A N 1.146 123.938 122.820 -0.047 0.000 2.125 74 A HA 0.102 4.424 4.320 0.003 0.000 0.219 74 A C 2.336 179.905 177.584 -0.025 0.000 1.156 74 A CA 1.878 53.893 52.037 -0.037 0.000 0.671 74 A CB -0.227 18.752 19.000 -0.035 0.000 0.794 74 A HN 1.029 nan 8.150 nan 0.000 0.459 75 G N -1.022 107.764 108.800 -0.023 0.000 3.042 75 G HA2 0.398 4.360 3.960 0.003 0.000 0.212 75 G HA3 0.398 4.360 3.960 0.003 0.000 0.212 75 G C 0.647 175.539 174.900 -0.013 0.000 1.166 75 G CA 0.502 45.593 45.100 -0.014 0.000 0.767 75 G HN 0.741 nan 8.290 nan 0.000 0.546 76 A N 1.067 123.874 122.820 -0.022 0.000 2.498 76 A HA 0.513 4.835 4.320 0.003 0.000 0.239 76 A C 1.016 178.594 177.584 -0.011 0.000 1.068 76 A CA 0.459 52.484 52.037 -0.020 0.000 0.766 76 A CB 0.007 18.983 19.000 -0.041 0.000 1.003 76 A HN 0.511 nan 8.150 nan 0.000 0.497 77 T N 0.714 115.268 114.554 0.000 0.000 2.913 77 T HA 0.434 4.785 4.350 0.003 0.000 0.287 77 T C 1.189 175.893 174.700 0.007 0.000 1.008 77 T CA -0.635 61.468 62.100 0.006 0.000 1.067 77 T CB 0.536 69.412 68.868 0.012 0.000 0.996 77 T HN 0.419 nan 8.240 nan 0.000 0.513 78 L N 0.525 121.754 121.223 0.009 0.000 2.127 78 L HA -0.085 4.257 4.340 0.003 0.000 0.211 78 L C 2.956 179.837 176.870 0.019 0.000 1.089 78 L CA 1.811 56.656 54.840 0.008 0.000 0.757 78 L CB -0.618 41.445 42.059 0.006 0.000 0.899 78 L HN 0.904 nan 8.230 nan 0.000 0.434 79 E N 0.596 120.810 120.200 0.023 0.000 2.051 79 E HA -0.240 4.112 4.350 0.003 0.000 0.192 79 E C 2.268 178.891 176.600 0.039 0.000 0.991 79 E CA 1.237 57.654 56.400 0.028 0.000 0.799 79 E CB -0.012 29.703 29.700 0.024 0.000 0.748 79 E HN 0.427 nan 8.360 nan 0.000 0.449 80 A N 1.152 123.996 122.820 0.039 0.000 1.908 80 A HA -0.179 4.142 4.320 0.003 0.000 0.218 80 A C 2.192 179.828 177.584 0.087 0.000 1.181 80 A CA 1.457 53.531 52.037 0.062 0.000 0.627 80 A CB -0.667 18.365 19.000 0.053 0.000 0.818 80 A HN 0.369 nan 8.150 nan 0.000 0.445 81 I N -0.403 120.196 120.570 0.048 0.000 2.179 81 I HA -0.265 3.907 4.170 0.003 0.000 0.242 81 I C 2.879 179.040 176.117 0.074 0.000 1.088 81 I CA 1.130 62.453 61.300 0.037 0.000 1.357 81 I CB -0.315 37.680 38.000 -0.008 0.000 1.051 81 I HN 0.356 nan 8.210 nan 0.000 0.409 82 A N -0.023 122.833 122.820 0.061 0.000 2.121 82 A HA -0.145 4.176 4.320 0.003 0.000 0.218 82 A C 2.005 179.636 177.584 0.078 0.000 1.154 82 A CA 1.359 53.436 52.037 0.066 0.000 0.679 82 A CB -0.384 18.645 19.000 0.049 0.000 0.795 82 A HN 0.493 nan 8.150 nan 0.000 0.458 83 E N -1.480 118.771 120.200 0.084 0.000 2.473 83 E HA 0.029 4.381 4.350 0.003 0.000 0.204 83 E C 0.077 176.725 176.600 0.080 0.000 0.994 83 E CA -0.363 56.078 56.400 0.069 0.000 0.945 83 E CB 0.050 29.777 29.700 0.045 0.000 0.990 83 E HN 0.639 nan 8.360 nan 0.000 0.493 84 H N 2.334 121.425 119.070 0.036 0.000 3.091 84 H HA -0.042 4.515 4.556 0.002 0.000 0.289 84 H C 0.507 175.873 175.328 0.062 0.000 0.995 84 H CA 0.419 56.493 56.048 0.043 0.000 1.461 84 H CB 0.631 30.416 29.762 0.039 0.000 1.510 84 H HN 0.116 nan 8.280 nan 0.000 0.546 85 D N 4.326 124.636 120.400 -0.150 0.000 2.133 85 D HA -0.162 4.480 4.640 0.003 0.000 0.195 85 D C 1.889 178.261 176.300 0.120 0.000 0.997 85 D CA 1.583 55.572 54.000 -0.019 0.000 0.840 85 D CB 0.011 40.766 40.800 -0.075 0.000 0.947 85 D HN 0.740 nan 8.370 nan 0.000 0.452 86 A N 0.687 123.649 122.820 0.237 0.000 1.933 86 A HA -0.124 4.198 4.320 0.003 0.000 0.218 86 A C 2.392 180.254 177.584 0.463 0.000 1.175 86 A CA 0.801 53.060 52.037 0.369 0.000 0.628 86 A CB -0.550 18.743 19.000 0.489 0.000 0.814 86 A HN 0.211 nan 8.150 nan 0.000 0.444 87 I N -1.125 119.757 120.570 0.520 0.000 2.286 87 I HA -0.219 3.953 4.170 0.003 0.000 0.245 87 I C 2.694 179.004 176.117 0.322 0.000 1.104 87 I CA 1.196 62.758 61.300 0.437 0.000 1.397 87 I CB -0.386 37.745 38.000 0.218 0.000 1.072 87 I HN 0.282 nan 8.210 nan 0.000 0.417 88 R N 0.421 121.057 120.500 0.228 0.000 2.115 88 R HA -0.134 4.208 4.340 0.003 0.000 0.230 88 R C 2.423 178.787 176.300 0.107 0.000 1.111 88 R CA 1.992 58.180 56.100 0.147 0.000 0.976 88 R CB -0.468 29.896 30.300 0.107 0.000 0.870 88 R HN 0.526 nan 8.270 nan 0.000 0.445 89 T N -3.011 111.602 114.554 0.097 0.000 2.939 89 T HA 0.019 4.371 4.350 0.003 0.000 0.254 89 T C 1.852 176.529 174.700 -0.039 0.000 1.041 89 T CA 1.252 63.370 62.100 0.029 0.000 1.142 89 T CB 0.017 68.895 68.868 0.016 0.000 0.874 89 T HN 0.029 nan 8.240 nan 0.000 0.452 90 T N -0.455 114.053 114.554 -0.076 0.000 3.033 90 T HA 0.169 4.521 4.350 0.003 0.000 0.248 90 T C 0.283 174.700 174.700 -0.472 0.000 1.040 90 T CA 0.071 61.918 62.100 -0.421 0.000 1.133 90 T CB 0.033 68.356 68.868 -0.908 0.000 0.895 90 T HN 0.487 nan 8.240 nan 0.000 0.465 91 W N 2.862 124.182 121.300 0.034 0.000 1.689 91 W HA 0.274 4.934 4.660 0.001 0.000 0.294 91 W C -2.129 174.409 176.519 0.031 0.000 0.824 91 W CA -2.049 55.311 57.345 0.025 0.000 2.398 91 W CB 0.181 29.645 29.460 0.006 0.000 2.375 91 W HN 0.178 nan 8.180 nan 0.000 0.478 92 P HA -0.245 nan 4.420 nan 0.000 0.218 92 P C 1.568 178.953 177.300 0.142 0.000 1.146 92 P CA 2.303 65.487 63.100 0.140 0.000 0.813 92 P CB 0.164 31.918 31.700 0.089 0.000 0.778 93 A N -0.199 122.712 122.820 0.150 0.000 1.972 93 A HA -0.157 4.164 4.320 0.003 0.000 0.219 93 A C 2.222 179.875 177.584 0.114 0.000 1.169 93 A CA 1.506 53.630 52.037 0.146 0.000 0.635 93 A CB -1.495 17.589 19.000 0.140 0.000 0.810 93 A HN 0.223 nan 8.150 nan 0.000 0.446 94 L N -0.366 120.922 121.223 0.109 0.000 2.072 94 L HA 0.054 4.396 4.340 0.003 0.000 0.205 94 L C 2.593 179.492 176.870 0.048 0.000 1.079 94 L CA 2.158 57.025 54.840 0.045 0.000 0.752 94 L CB -0.882 41.196 42.059 0.031 0.000 0.906 94 L HN 0.296 nan 8.230 nan 0.000 0.436 95 A N -1.019 121.856 122.820 0.091 0.000 1.933 95 A HA -0.250 4.072 4.320 0.003 0.000 0.218 95 A C 2.198 179.832 177.584 0.084 0.000 1.175 95 A CA 1.830 53.919 52.037 0.086 0.000 0.628 95 A CB -0.560 18.507 19.000 0.111 0.000 0.814 95 A HN 0.663 nan 8.150 nan 0.000 0.444 96 Q N -0.670 119.195 119.800 0.107 0.000 2.050 96 Q HA -0.081 4.261 4.340 0.003 0.000 0.202 96 Q C 2.478 178.576 176.000 0.165 0.000 0.980 96 Q CA 1.515 57.401 55.803 0.139 0.000 0.840 96 Q CB -0.393 28.454 28.738 0.181 0.000 0.898 96 Q HN 0.677 nan 8.270 nan 0.000 0.424 97 A N 0.997 123.887 122.820 0.117 0.000 1.877 97 A HA -0.148 4.173 4.320 0.003 0.000 0.216 97 A C 2.292 179.868 177.584 -0.013 0.000 1.186 97 A CA 1.663 53.686 52.037 -0.023 0.000 0.620 97 A CB -0.940 17.828 19.000 -0.387 0.000 0.822 97 A HN 0.411 nan 8.150 nan 0.000 0.443 98 A N -0.498 122.316 122.820 -0.010 0.000 1.902 98 A HA -0.210 4.112 4.320 0.003 0.000 0.217 98 A C 2.020 179.613 177.584 0.016 0.000 1.181 98 A CA 1.857 53.891 52.037 -0.005 0.000 0.623 98 A CB -0.568 18.433 19.000 0.002 0.000 0.818 98 A HN 0.652 nan 8.150 nan 0.000 0.443 99 E N 0.186 120.410 120.200 0.040 0.000 2.268 99 E HA -0.137 4.215 4.350 0.003 0.000 0.195 99 E C 1.967 178.593 176.600 0.043 0.000 0.995 99 E CA 1.133 57.558 56.400 0.043 0.000 0.836 99 E CB -0.070 29.663 29.700 0.054 0.000 0.763 99 E HN 0.760 nan 8.360 nan 0.000 0.491 100 S N -0.563 115.177 115.700 0.067 0.000 2.522 100 S HA 0.025 4.497 4.470 0.003 0.000 0.227 100 S C 0.765 175.378 174.600 0.021 0.000 0.986 100 S CA -0.214 58.032 58.200 0.076 0.000 0.929 100 S CB 0.152 63.460 63.200 0.181 0.000 0.769 100 S HN -0.023 nan 8.310 nan 0.000 0.529 101 V N 3.075 122.979 119.914 -0.016 0.000 2.508 101 V HA 0.544 4.666 4.120 0.003 0.000 0.281 101 V C 1.355 177.356 176.094 -0.155 0.000 1.041 101 V CA 0.026 62.267 62.300 -0.098 0.000 1.016 101 V CB -0.621 31.149 31.823 -0.089 0.000 0.984 101 V HN 0.781 nan 8.190 nan 0.000 0.478 102 A N 4.887 127.528 122.820 -0.299 0.000 5.395 102 A HA -0.151 4.171 4.320 0.003 0.000 0.332 102 A C 0.962 178.444 177.584 -0.170 0.000 1.754 102 A CA 1.344 53.140 52.037 -0.402 0.000 0.716 102 A CB -1.690 16.907 19.000 -0.672 0.000 1.411 102 A HN 1.871 nan 8.150 nan 0.000 0.398 103 G N -2.791 106.007 108.800 -0.003 0.000 2.644 103 G HA2 0.596 4.558 3.960 0.003 0.000 0.307 103 G HA3 0.596 4.558 3.960 0.003 0.000 0.307 103 G C -1.335 173.654 174.900 0.148 0.000 1.250 103 G CA -0.248 44.938 45.100 0.144 0.000 0.996 103 G HN 0.626 nan 8.290 nan 0.000 0.489 104 P HA -0.092 nan 4.420 nan 0.000 0.217 104 P C 1.560 178.877 177.300 0.027 0.000 1.150 104 P CA 1.422 64.548 63.100 0.044 0.000 0.832 104 P CB 0.198 31.912 31.700 0.024 0.000 0.787 105 T N -0.941 113.610 114.554 -0.005 0.000 2.904 105 T HA -0.099 4.252 4.350 0.003 0.000 0.267 105 T C 1.608 176.247 174.700 -0.102 0.000 1.059 105 T CA 1.352 63.403 62.100 -0.081 0.000 1.137 105 T CB -0.856 67.919 68.868 -0.156 0.000 0.879 105 T HN 0.312 nan 8.240 nan 0.000 0.467 106 H N 1.179 120.230 119.070 -0.032 0.000 2.321 106 H HA 0.103 4.661 4.556 0.003 0.000 0.300 106 H C 2.513 177.822 175.328 -0.031 0.000 1.087 106 H CA 1.121 57.146 56.048 -0.038 0.000 1.319 106 H CB -0.042 29.682 29.762 -0.064 0.000 1.379 106 H HN 0.179 nan 8.280 nan 0.000 0.501 107 R N 0.391 120.955 120.500 0.106 0.000 2.152 107 R HA -0.025 4.317 4.340 0.003 0.000 0.232 107 R C 2.348 178.666 176.300 0.030 0.000 1.117 107 R CA 0.773 56.903 56.100 0.050 0.000 0.981 107 R CB -0.178 30.144 30.300 0.036 0.000 0.870 107 R HN 0.310 nan 8.270 nan 0.000 0.451 108 A N 0.718 123.549 122.820 0.019 0.000 2.070 108 A HA -0.032 4.290 4.320 0.003 0.000 0.220 108 A C 2.023 179.611 177.584 0.007 0.000 1.159 108 A CA 1.775 53.816 52.037 0.008 0.000 0.656 108 A CB -0.111 18.886 19.000 -0.006 0.000 0.800 108 A HN 0.395 nan 8.150 nan 0.000 0.453 109 A N -1.530 121.296 122.820 0.009 0.000 2.066 109 A HA 0.671 4.992 4.320 0.003 0.000 0.198 109 A C 1.275 178.870 177.584 0.018 0.000 1.405 109 A CA 0.736 52.779 52.037 0.009 0.000 0.973 109 A CB -0.721 18.280 19.000 0.002 0.000 1.026 109 A HN 1.163 nan 8.150 nan 0.000 0.474 110 A N 1.459 124.297 122.820 0.030 0.000 2.587 110 A HA 0.430 4.752 4.320 0.003 0.000 0.235 110 A C 0.866 178.462 177.584 0.019 0.000 1.044 110 A CA 0.984 53.040 52.037 0.032 0.000 0.754 110 A CB -0.585 18.438 19.000 0.039 0.000 0.968 110 A HN 0.979 nan 8.150 nan 0.000 0.509 111 T N 0.612 115.177 114.554 0.018 0.000 2.944 111 T HA 0.442 4.793 4.350 0.003 0.000 0.284 111 T C 1.010 175.717 174.700 0.011 0.000 1.010 111 T CA -0.252 61.854 62.100 0.010 0.000 1.025 111 T CB 0.886 69.758 68.868 0.008 0.000 1.079 111 T HN 0.758 nan 8.240 nan 0.000 0.516 112 L N 1.795 123.018 121.223 -0.000 0.000 2.056 112 L HA 0.246 4.587 4.340 0.003 0.000 0.207 112 L C 2.488 179.368 176.870 0.015 0.000 1.078 112 L CA 2.453 57.292 54.840 -0.001 0.000 0.749 112 L CB -1.456 40.587 42.059 -0.026 0.000 0.901 112 L HN 0.952 nan 8.230 nan 0.000 0.433 113 G N -0.949 107.854 108.800 0.006 0.000 2.418 113 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 113 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 113 G C 1.500 176.424 174.900 0.040 0.000 1.158 113 G CA 0.552 45.659 45.100 0.011 0.000 0.771 113 G HN 0.601 nan 8.290 nan 0.000 0.545 114 G N 0.415 109.239 108.800 0.039 0.000 2.422 114 G HA2 -0.240 3.721 3.960 0.003 0.000 0.218 114 G HA3 -0.240 3.721 3.960 0.003 0.000 0.218 114 G C 1.660 176.613 174.900 0.089 0.000 1.140 114 G CA 1.029 46.164 45.100 0.058 0.000 0.775 114 G HN 0.473 nan 8.290 nan 0.000 0.545 115 N N 0.462 119.210 118.700 0.080 0.000 2.142 115 N HA -0.022 4.720 4.740 0.003 0.000 0.186 115 N C 2.313 177.935 175.510 0.187 0.000 1.023 115 N CA 0.794 53.901 53.050 0.095 0.000 0.852 115 N CB -0.128 38.391 38.487 0.054 0.000 0.998 115 N HN 0.323 nan 8.380 nan 0.000 0.424 116 L N 0.388 121.740 121.223 0.214 0.000 2.056 116 L HA -0.110 4.231 4.340 0.003 0.000 0.207 116 L C 2.158 179.319 176.870 0.485 0.000 1.078 116 L CA 0.815 55.885 54.840 0.382 0.000 0.749 116 L CB -0.297 41.915 42.059 0.254 0.000 0.901 116 L HN 0.243 nan 8.230 nan 0.000 0.433 117 C N 0.173 119.638 119.300 0.274 0.000 2.578 117 C HA 0.047 4.508 4.460 0.003 0.000 0.285 117 C C 1.369 176.550 174.990 0.317 0.000 1.297 117 C CA -0.784 58.378 59.018 0.240 0.000 1.690 117 C CB -1.970 25.820 27.740 0.084 0.000 1.773 117 C HN 0.466 nan 8.230 nan 0.000 0.594 118 Q N 1.127 121.125 119.800 0.330 0.000 2.479 118 Q HA 0.096 4.438 4.340 0.003 0.000 0.267 118 Q C -0.413 175.783 176.000 0.327 0.000 1.071 118 Q CA 0.357 56.307 55.803 0.246 0.000 0.935 118 Q CB 0.608 29.437 28.738 0.151 0.000 1.295 118 Q HN 0.304 nan 8.270 nan 0.000 0.476 119 D N 1.217 121.722 120.400 0.176 0.000 2.358 119 D HA 0.113 4.755 4.640 0.003 0.000 0.244 119 D C -0.379 175.829 176.300 -0.154 0.000 1.163 119 D CA 0.007 54.029 54.000 0.038 0.000 0.945 119 D CB 1.061 41.910 40.800 0.082 0.000 1.152 119 D HN 0.676 nan 8.370 nan 0.000 0.451 120 T N -0.034 114.285 114.554 -0.391 0.000 2.828 120 T HA 0.556 4.907 4.350 0.003 0.000 0.290 120 T C 0.396 174.992 174.700 -0.174 0.000 1.019 120 T CA -0.615 61.318 62.100 -0.278 0.000 1.031 120 T CB 0.864 69.540 68.868 -0.321 0.000 1.001 120 T HN 0.349 nan 8.240 nan 0.000 0.531 121 R N -0.641 119.793 120.500 -0.109 0.000 2.795 121 R HA 0.779 5.121 4.340 0.003 0.000 0.275 121 R C -1.260 175.041 176.300 0.002 0.000 0.981 121 R CA -0.901 55.150 56.100 -0.082 0.000 0.917 121 R CB 1.979 32.068 30.300 -0.352 0.000 1.202 121 R HN 0.845 nan 8.270 nan 0.000 0.469 122 C N 0.481 119.816 119.300 0.059 0.000 3.283 122 C HA 0.221 4.683 4.460 0.003 0.000 0.359 122 C C 1.581 176.614 174.990 0.071 0.000 1.160 122 C CA -0.246 58.838 59.018 0.110 0.000 1.232 122 C CB 1.596 29.451 27.740 0.190 0.000 1.571 122 C HN 1.056 nan 8.230 nan 0.000 0.522 123 T N 0.025 114.584 114.554 0.009 0.000 3.051 123 T HA 0.039 4.390 4.350 0.003 0.000 0.269 123 T C 0.926 175.400 174.700 -0.377 0.000 1.127 123 T CA 1.298 63.275 62.100 -0.205 0.000 1.107 123 T CB -0.387 68.324 68.868 -0.261 0.000 0.898 123 T HN 0.675 nan 8.240 nan 0.000 0.517 124 F N -0.848 119.114 119.950 0.020 0.000 2.749 124 F HA 0.361 4.889 4.527 0.003 0.000 0.300 124 F C 1.781 177.662 175.800 0.134 0.000 1.103 124 F CA -0.671 57.403 58.000 0.122 0.000 1.342 124 F CB 0.054 39.288 39.000 0.390 0.000 1.098 124 F HN 0.160 nan 8.300 nan 0.000 0.586 125 Y N 0.061 120.408 120.300 0.078 0.000 2.506 125 Y HA 0.270 4.821 4.550 0.003 0.000 0.287 125 Y C 0.900 176.771 175.900 -0.048 0.000 1.147 125 Y CA 0.413 58.557 58.100 0.074 0.000 1.241 125 Y CB 0.014 38.525 38.460 0.083 0.000 1.279 125 Y HN -0.254 nan 8.280 nan 0.000 0.527 126 N N 2.985 121.590 118.700 -0.160 0.000 3.178 126 N HA 0.078 4.820 4.740 0.003 0.000 0.300 126 N C -0.916 174.391 175.510 -0.338 0.000 1.242 126 N CA 0.341 53.224 53.050 -0.279 0.000 1.192 126 N CB 0.170 38.551 38.487 -0.177 0.000 1.463 126 N HN 0.454 nan 8.380 nan 0.000 0.539 127 Q N -0.364 119.220 119.800 -0.359 0.000 2.553 127 Q HA 0.286 4.628 4.340 0.003 0.000 0.293 127 Q C -0.022 175.901 176.000 -0.129 0.000 1.038 127 Q CA -0.657 54.895 55.803 -0.419 0.000 0.777 127 Q CB 1.559 29.722 28.738 -0.958 0.000 1.487 127 Q HN 0.389 nan 8.270 nan 0.000 0.426 128 S N -0.417 115.298 115.700 0.025 0.000 2.608 128 S HA 0.039 4.511 4.470 0.003 0.000 0.261 128 S C 1.048 175.804 174.600 0.260 0.000 1.314 128 S CA 0.059 58.359 58.200 0.167 0.000 0.992 128 S CB 0.958 64.319 63.200 0.268 0.000 0.935 128 S HN 0.685 nan 8.310 nan 0.000 0.564 129 E N 0.753 121.111 120.200 0.263 0.000 2.058 129 E HA -0.174 4.177 4.350 0.003 0.000 0.194 129 E C 1.672 178.450 176.600 0.296 0.000 0.997 129 E CA 1.984 58.568 56.400 0.305 0.000 0.801 129 E CB -0.623 29.252 29.700 0.292 0.000 0.746 129 E HN 0.859 nan 8.360 nan 0.000 0.450 130 W N -0.201 121.189 121.300 0.152 0.000 2.335 130 W HA -0.187 4.475 4.660 0.003 0.000 0.311 130 W C 2.066 178.663 176.519 0.130 0.000 1.213 130 W CA 2.044 59.456 57.345 0.111 0.000 1.274 130 W CB -0.951 28.566 29.460 0.096 0.000 1.148 130 W HN 0.267 nan 8.180 nan 0.000 0.498 131 W N 1.332 122.587 121.300 -0.075 0.000 2.355 131 W HA -0.201 4.461 4.660 0.003 0.000 0.309 131 W C 2.607 178.924 176.519 -0.337 0.000 1.206 131 W CA 2.648 59.774 57.345 -0.365 0.000 1.284 131 W CB -0.369 29.084 29.460 -0.012 0.000 1.145 131 W HN -0.239 nan 8.180 nan 0.000 0.502 132 R N -0.043 120.669 120.500 0.353 0.000 2.073 132 R HA -0.138 4.204 4.340 0.003 0.000 0.229 132 R C 2.542 178.614 176.300 -0.380 0.000 1.120 132 R CA 1.885 58.116 56.100 0.220 0.000 0.967 132 R CB -0.918 29.602 30.300 0.367 0.000 0.862 132 R HN 0.256 nan 8.270 nan 0.000 0.436 133 S N 0.098 115.484 115.700 -0.525 0.000 2.382 133 S HA -0.078 4.394 4.470 0.003 0.000 0.228 133 S C 2.213 176.456 174.600 -0.595 0.000 1.027 133 S CA 1.056 58.713 58.200 -0.905 0.000 0.991 133 S CB -0.616 62.377 63.200 -0.344 0.000 0.823 133 S HN 0.436 nan 8.310 nan 0.000 0.469 134 G N 1.753 110.221 108.800 -0.553 0.000 2.432 134 G HA2 -0.188 3.774 3.960 0.003 0.000 0.219 134 G HA3 -0.188 3.774 3.960 0.003 0.000 0.219 134 G C 1.299 175.891 174.900 -0.513 0.000 1.135 134 G CA 0.709 45.462 45.100 -0.579 0.000 0.767 134 G HN 0.645 nan 8.290 nan 0.000 0.550 135 N N 0.083 118.470 118.700 -0.520 0.000 2.268 135 N HA 0.143 4.885 4.740 0.003 0.000 0.204 135 N C 1.421 176.775 175.510 -0.260 0.000 1.124 135 N CA 0.594 53.385 53.050 -0.432 0.000 0.838 135 N CB -0.018 38.164 38.487 -0.509 0.000 0.994 135 N HN 0.268 nan 8.380 nan 0.000 0.489 136 G N 0.996 109.622 108.800 -0.290 0.000 2.147 136 G HA2 -0.330 3.632 3.960 0.003 0.000 0.244 136 G HA3 -0.330 3.632 3.960 0.003 0.000 0.244 136 G C -0.059 174.873 174.900 0.053 0.000 1.005 136 G CA 0.480 45.502 45.100 -0.130 0.000 0.713 136 G HN 0.519 nan 8.290 nan 0.000 0.515 137 Y N -2.831 117.555 120.300 0.144 0.000 2.896 137 Y HA -0.253 4.299 4.550 0.003 0.000 0.462 137 Y C 1.567 177.664 175.900 0.327 0.000 1.200 137 Y CA 1.577 59.809 58.100 0.219 0.000 2.460 137 Y CB -1.590 36.941 38.460 0.117 0.000 1.236 137 Y HN 1.741 nan 8.280 nan 0.000 0.637 138 C N -2.767 116.806 119.300 0.456 0.000 3.295 138 C HA 0.552 5.014 4.460 0.003 0.000 0.341 138 C C 0.710 175.788 174.990 0.146 0.000 1.418 138 C CA -0.639 58.533 59.018 0.257 0.000 1.240 138 C CB 0.347 28.256 27.740 0.282 0.000 1.562 138 C HN 1.101 nan 8.230 nan 0.000 0.457 139 L N 2.147 123.384 121.223 0.024 0.000 2.021 139 L HA -0.099 4.243 4.340 0.003 0.000 0.215 139 L C 2.630 179.537 176.870 0.061 0.000 1.074 139 L CA 2.765 57.616 54.840 0.019 0.000 0.760 139 L CB -0.868 41.174 42.059 -0.029 0.000 0.889 139 L HN 0.951 nan 8.230 nan 0.000 0.433 140 K N -2.233 118.210 120.400 0.072 0.000 2.152 140 K HA -0.214 4.108 4.320 0.003 0.000 0.206 140 K C -0.467 176.286 176.600 0.255 0.000 1.048 140 K CA 1.279 57.604 56.287 0.064 0.000 0.933 140 K CB 0.031 32.464 32.500 -0.111 0.000 0.721 140 K HN 0.341 nan 8.250 nan 0.000 0.447 141 Y N -0.244 120.146 120.300 0.150 0.000 2.313 141 Y HA 0.162 4.714 4.550 0.003 0.000 0.320 141 Y C -0.856 175.110 175.900 0.109 0.000 1.171 141 Y CA -1.256 56.943 58.100 0.164 0.000 1.093 141 Y CB 1.082 39.719 38.460 0.295 0.000 1.224 141 Y HN 0.119 nan 8.280 nan 0.000 0.421 142 K N 2.056 122.160 120.400 -0.494 0.000 3.349 142 K HA -0.211 4.110 4.320 0.003 0.000 0.310 142 K C 0.337 176.810 176.600 -0.212 0.000 1.267 142 K CA 1.311 57.233 56.287 -0.609 0.000 0.920 142 K CB -1.210 30.519 32.500 -1.284 0.000 1.240 142 K HN 0.892 nan 8.250 nan 0.000 0.453 143 G N 0.215 109.026 108.800 0.018 0.000 3.086 143 G HA2 0.472 4.433 3.960 0.003 0.000 0.282 143 G HA3 0.472 4.433 3.960 0.003 0.000 0.282 143 G C -0.632 174.296 174.900 0.048 0.000 1.343 143 G CA 0.086 45.258 45.100 0.120 0.000 0.895 143 G HN 0.109 nan 8.290 nan 0.000 0.557 144 D N -1.752 118.670 120.400 0.035 0.000 2.538 144 D HA 0.144 4.786 4.640 0.003 0.000 0.241 144 D C 0.256 176.531 176.300 -0.041 0.000 1.297 144 D CA -0.121 53.877 54.000 -0.002 0.000 0.804 144 D CB 0.384 41.185 40.800 0.000 0.000 1.122 144 D HN 0.398 nan 8.370 nan 0.000 0.519 145 K N 0.155 120.499 120.400 -0.093 0.000 2.371 145 K HA 0.536 4.857 4.320 0.003 0.000 0.251 145 K C -1.414 174.940 176.600 -0.410 0.000 0.934 145 K CA -0.831 55.332 56.287 -0.206 0.000 0.798 145 K CB 2.332 34.715 32.500 -0.194 0.000 1.204 145 K HN 0.089 nan 8.250 nan 0.000 0.427 146 C N 5.234 124.341 119.300 -0.321 0.000 2.307 146 C HA 0.405 4.866 4.460 0.003 0.000 0.340 146 C C 1.090 175.784 174.990 -0.494 0.000 1.275 146 C CA -0.429 58.392 59.018 -0.328 0.000 1.811 146 C CB -0.366 27.336 27.740 -0.063 0.000 2.372 146 C HN 0.989 nan 8.230 nan 0.000 0.531 147 H N 3.163 122.038 119.070 -0.325 0.000 2.551 147 H HA 0.035 4.593 4.556 0.003 0.000 0.266 147 H C 1.798 176.900 175.328 -0.376 0.000 0.964 147 H CA 1.028 56.752 56.048 -0.540 0.000 1.180 147 H CB 0.131 29.099 29.762 -1.325 0.000 1.408 147 H HN 0.623 nan 8.280 nan 0.000 0.563 148 V N 0.840 120.662 119.914 -0.152 0.000 2.426 148 V HA -0.035 4.087 4.120 0.003 0.000 0.242 148 V C 1.013 177.059 176.094 -0.081 0.000 1.036 148 V CA 0.981 63.271 62.300 -0.016 0.000 1.044 148 V CB 0.435 32.298 31.823 0.066 0.000 0.688 148 V HN 0.146 nan 8.190 nan 0.000 0.462 149 I N 2.035 122.529 120.570 -0.126 0.000 2.502 149 I HA 0.171 4.343 4.170 0.003 0.000 0.276 149 I C 1.226 177.291 176.117 -0.088 0.000 1.057 149 I CA -0.233 60.955 61.300 -0.186 0.000 1.163 149 I CB 1.151 38.864 38.000 -0.477 0.000 1.288 149 I HN 0.118 nan 8.210 nan 0.000 0.479 150 V N 3.038 122.905 119.914 -0.077 0.000 2.794 150 V HA -0.236 3.885 4.120 0.003 0.000 0.260 150 V C 2.184 178.256 176.094 -0.037 0.000 1.103 150 V CA 1.615 63.877 62.300 -0.063 0.000 1.125 150 V CB -0.840 30.956 31.823 -0.044 0.000 0.702 150 V HN 0.752 nan 8.190 nan 0.000 0.494 151 K N 0.933 121.321 120.400 -0.019 0.000 2.103 151 K HA -0.169 4.153 4.320 0.003 0.000 0.207 151 K C 1.154 177.766 176.600 0.020 0.000 1.048 151 K CA 1.415 57.706 56.287 0.006 0.000 0.930 151 K CB -0.239 32.276 32.500 0.024 0.000 0.716 151 K HN 0.672 nan 8.250 nan 0.000 0.444 152 S N 1.495 117.220 115.700 0.042 0.000 3.641 152 S HA -0.134 4.338 4.470 0.003 0.000 0.346 152 S C 0.340 174.962 174.600 0.036 0.000 1.074 152 S CA 0.938 59.158 58.200 0.034 0.000 1.026 152 S CB -1.671 61.515 63.200 -0.023 0.000 0.908 152 S HN 0.734 nan 8.310 nan 0.000 0.479 153 D N 0.758 121.202 120.400 0.073 0.000 2.234 153 D HA -0.064 4.577 4.640 0.003 0.000 0.205 153 D C 0.793 177.081 176.300 -0.020 0.000 0.962 153 D CA 1.117 55.136 54.000 0.031 0.000 0.855 153 D CB 0.096 40.927 40.800 0.052 0.000 0.951 153 D HN 0.883 nan 8.370 nan 0.000 0.500 154 R N -1.492 118.981 120.500 -0.045 0.000 2.741 154 R HA 0.450 4.792 4.340 0.003 0.000 0.274 154 R C -1.496 174.676 176.300 -0.213 0.000 1.029 154 R CA -0.983 55.011 56.100 -0.177 0.000 0.880 154 R CB 0.897 31.009 30.300 -0.313 0.000 1.264 154 R HN 0.013 nan 8.270 nan 0.000 0.465 155 C N 1.074 120.241 119.300 -0.222 0.000 2.452 155 C HA 0.502 4.964 4.460 0.003 0.000 0.379 155 C C -0.215 174.615 174.990 -0.268 0.000 1.275 155 C CA -0.297 58.637 59.018 -0.139 0.000 2.056 155 C CB -0.563 27.111 27.740 -0.110 0.000 2.506 155 C HN 0.777 nan 8.230 nan 0.000 0.560 156 Y N 3.669 123.948 120.300 -0.034 0.000 2.681 156 Y HA 0.395 4.946 4.550 0.003 0.000 0.267 156 Y C 1.452 177.342 175.900 -0.017 0.000 1.166 156 Y CA 0.289 58.378 58.100 -0.019 0.000 1.209 156 Y CB -0.557 37.899 38.460 -0.007 0.000 1.161 156 Y HN 0.892 nan 8.280 nan 0.000 0.534 157 A N 0.530 123.375 122.820 0.042 0.000 2.561 157 A HA 0.229 4.551 4.320 0.003 0.000 0.234 157 A C 0.589 178.179 177.584 0.010 0.000 1.055 157 A CA 0.291 52.331 52.037 0.005 0.000 0.756 157 A CB -0.051 18.866 19.000 -0.138 0.000 0.986 157 A HN 0.264 nan 8.150 nan 0.000 0.505 158 T N 1.928 116.505 114.554 0.039 0.000 2.882 158 T HA 0.363 4.714 4.350 0.003 0.000 0.287 158 T C -0.474 174.215 174.700 -0.019 0.000 0.992 158 T CA 0.240 62.333 62.100 -0.012 0.000 1.076 158 T CB 0.501 69.315 68.868 -0.089 0.000 0.961 158 T HN 0.451 nan 8.240 nan 0.000 0.490 159 Y N 2.362 122.563 120.300 -0.165 0.000 2.383 159 Y HA 0.253 4.805 4.550 0.002 0.000 0.344 159 Y C 0.467 176.259 175.900 -0.180 0.000 0.986 159 Y CA -0.354 57.676 58.100 -0.117 0.000 1.175 159 Y CB 0.324 38.715 38.460 -0.116 0.000 1.152 159 Y HN 0.784 nan 8.280 nan 0.000 0.511 160 H N 3.052 121.832 119.070 -0.484 0.000 2.469 160 H HA 0.297 4.855 4.556 0.003 0.000 0.286 160 H C 0.689 175.897 175.328 -0.201 0.000 1.106 160 H CA -0.021 55.898 56.048 -0.215 0.000 1.055 160 H CB 0.346 30.028 29.762 -0.133 0.000 1.618 160 H HN 0.797 nan 8.280 nan 0.000 0.559 161 G N 0.143 108.582 108.800 -0.603 0.000 2.378 161 G HA2 -0.030 3.932 3.960 0.003 0.000 0.255 161 G HA3 -0.030 3.932 3.960 0.003 0.000 0.255 161 G C 0.329 175.237 174.900 0.014 0.000 1.270 161 G CA -0.328 44.623 45.100 -0.249 0.000 0.876 161 G HN 0.361 nan 8.290 nan 0.000 0.521 162 D N 1.545 121.946 120.400 0.002 0.000 2.213 162 D HA -0.106 4.535 4.640 0.003 0.000 0.205 162 D C 2.583 178.679 176.300 -0.340 0.000 0.961 162 D CA 0.567 54.509 54.000 -0.097 0.000 0.853 162 D CB 0.403 41.195 40.800 -0.013 0.000 0.967 162 D HN 0.248 nan 8.370 nan 0.000 0.496 163 V N 1.829 121.645 119.914 -0.163 0.000 2.379 163 V HA -0.170 3.952 4.120 0.003 0.000 0.245 163 V C 2.631 178.660 176.094 -0.108 0.000 1.044 163 V CA 1.454 63.658 62.300 -0.159 0.000 1.036 163 V CB -0.693 31.096 31.823 -0.056 0.000 0.664 163 V HN 0.114 nan 8.190 nan 0.000 0.453 164 A N 1.600 124.423 122.820 0.005 0.000 1.869 164 A HA -0.213 4.109 4.320 0.003 0.000 0.218 164 A C 0.854 178.414 177.584 -0.040 0.000 1.203 164 A CA 2.565 54.622 52.037 0.034 0.000 0.638 164 A CB -2.192 16.770 19.000 -0.064 0.000 0.831 164 A HN 0.566 nan 8.150 nan 0.000 0.450 165 P HA -0.195 nan 4.420 nan 0.000 0.216 165 P C 1.560 178.832 177.300 -0.048 0.000 1.150 165 P CA 2.183 65.258 63.100 -0.042 0.000 0.843 165 P CB -0.229 31.493 31.700 0.038 0.000 0.787 166 A N 0.162 122.893 122.820 -0.148 0.000 1.898 166 A HA -0.111 4.211 4.320 0.003 0.000 0.216 166 A C 2.485 180.043 177.584 -0.042 0.000 1.181 166 A CA 1.283 53.268 52.037 -0.088 0.000 0.620 166 A CB -1.553 17.346 19.000 -0.168 0.000 0.819 166 A HN 0.131 nan 8.150 nan 0.000 0.442 167 L N -1.321 119.871 121.223 -0.052 0.000 2.141 167 L HA -0.173 4.169 4.340 0.003 0.000 0.209 167 L C 2.780 179.631 176.870 -0.032 0.000 1.094 167 L CA 1.196 56.013 54.840 -0.039 0.000 0.763 167 L CB -0.457 41.584 42.059 -0.030 0.000 0.908 167 L HN 0.432 nan 8.230 nan 0.000 0.437 168 M N -0.474 119.115 119.600 -0.019 0.000 2.099 168 M HA -0.164 4.318 4.480 0.003 0.000 0.262 168 M C 2.267 178.533 176.300 -0.056 0.000 1.067 168 M CA 1.782 57.069 55.300 -0.022 0.000 1.124 168 M CB -0.358 32.241 32.600 -0.002 0.000 1.353 168 M HN 0.249 nan 8.290 nan 0.000 0.410 169 V N -1.861 118.022 119.914 -0.050 0.000 2.809 169 V HA -0.093 4.028 4.120 0.003 0.000 0.256 169 V C 1.703 177.705 176.094 -0.154 0.000 1.080 169 V CA 1.299 63.543 62.300 -0.092 0.000 1.102 169 V CB -0.955 30.848 31.823 -0.033 0.000 0.705 169 V HN 0.474 nan 8.190 nan 0.000 0.475 170 L N 0.553 121.724 121.223 -0.087 0.000 2.599 170 L HA 0.223 4.565 4.340 0.003 0.000 0.230 170 L C 1.105 177.911 176.870 -0.106 0.000 1.141 170 L CA 0.905 55.704 54.840 -0.068 0.000 0.877 170 L CB -0.803 41.281 42.059 0.043 0.000 1.009 170 L HN 0.504 nan 8.230 nan 0.000 0.447 171 D N 0.414 120.731 120.400 -0.138 0.000 2.723 171 D HA -0.174 4.468 4.640 0.003 0.000 0.236 171 D C 0.422 176.674 176.300 -0.080 0.000 1.138 171 D CA 0.663 54.589 54.000 -0.123 0.000 0.676 171 D CB -0.247 40.452 40.800 -0.170 0.000 1.069 171 D HN 0.391 nan 8.370 nan 0.000 0.430 172 A N 0.629 123.405 122.820 -0.073 0.000 2.332 172 A HA 0.696 5.018 4.320 0.003 0.000 0.258 172 A C 0.568 178.109 177.584 -0.073 0.000 1.087 172 A CA -0.050 51.940 52.037 -0.079 0.000 0.802 172 A CB 0.684 19.629 19.000 -0.092 0.000 1.042 172 A HN 0.332 nan 8.150 nan 0.000 0.489 173 R N -0.028 120.424 120.500 -0.081 0.000 2.637 173 R HA 0.606 4.948 4.340 0.003 0.000 0.291 173 R C -0.627 175.620 176.300 -0.089 0.000 0.963 173 R CA -0.405 55.648 56.100 -0.078 0.000 0.901 173 R CB 2.156 32.415 30.300 -0.068 0.000 1.160 173 R HN 0.779 nan 8.270 nan 0.000 0.457 174 A N 2.034 124.796 122.820 -0.096 0.000 2.258 174 A HA 0.217 4.538 4.320 0.003 0.000 0.316 174 A C -0.527 176.998 177.584 -0.097 0.000 1.279 174 A CA -0.508 51.465 52.037 -0.107 0.000 0.876 174 A CB 0.626 19.539 19.000 -0.144 0.000 1.170 174 A HN 0.791 nan 8.150 nan 0.000 0.520 175 E N 3.311 123.459 120.200 -0.087 0.000 2.130 175 E HA 0.483 4.835 4.350 0.003 0.000 0.284 175 E C -1.034 175.520 176.600 -0.076 0.000 1.018 175 E CA -0.232 56.123 56.400 -0.075 0.000 0.817 175 E CB 0.484 30.145 29.700 -0.066 0.000 1.078 175 E HN 0.631 nan 8.360 nan 0.000 0.396 176 I N 4.158 124.682 120.570 -0.075 0.000 2.460 176 I HA 0.333 4.504 4.170 0.003 0.000 0.298 176 I C -0.598 175.484 176.117 -0.060 0.000 0.989 176 I CA -1.058 60.197 61.300 -0.074 0.000 1.173 176 I CB 1.944 39.892 38.000 -0.087 0.000 1.338 176 I HN 0.281 nan 8.210 nan 0.000 0.456 177 V N 4.295 124.176 119.914 -0.055 0.000 2.588 177 V HA 0.863 4.985 4.120 0.003 0.000 0.304 177 V C 0.243 176.311 176.094 -0.044 0.000 1.042 177 V CA -0.214 62.059 62.300 -0.045 0.000 0.877 177 V CB 1.657 33.456 31.823 -0.040 0.000 0.996 177 V HN 0.989 nan 8.190 nan 0.000 0.425 178 G N 4.080 112.856 108.800 -0.040 0.000 2.870 178 G HA2 0.581 4.543 3.960 0.003 0.000 0.299 178 G HA3 0.581 4.543 3.960 0.003 0.000 0.299 178 G C -2.361 172.519 174.900 -0.032 0.000 1.324 178 G CA -0.462 44.615 45.100 -0.037 0.000 0.808 178 G HN 0.414 nan 8.290 nan 0.000 0.535 179 P HA 0.021 nan 4.420 nan 0.000 0.221 179 P C 1.535 178.819 177.300 -0.025 0.000 1.150 179 P CA 1.522 64.606 63.100 -0.027 0.000 0.800 179 P CB 0.268 31.953 31.700 -0.025 0.000 0.787 180 A N -0.670 122.134 122.820 -0.027 0.000 2.119 180 A HA 0.450 4.772 4.320 0.003 0.000 0.216 180 A C 1.236 178.804 177.584 -0.026 0.000 1.152 180 A CA 1.142 53.163 52.037 -0.026 0.000 0.708 180 A CB -0.810 18.173 19.000 -0.027 0.000 0.805 180 A HN 0.424 nan 8.150 nan 0.000 0.460 181 G N -1.133 107.650 108.800 -0.029 0.000 2.280 181 G HA2 0.123 4.084 3.960 0.003 0.000 0.277 181 G HA3 0.123 4.084 3.960 0.003 0.000 0.277 181 G C -0.618 174.263 174.900 -0.033 0.000 1.288 181 G CA -0.249 44.833 45.100 -0.029 0.000 1.075 181 G HN 0.542 nan 8.290 nan 0.000 0.480 182 K N 0.569 120.949 120.400 -0.033 0.000 2.130 182 K HA 0.772 5.094 4.320 0.003 0.000 0.268 182 K C 0.380 176.957 176.600 -0.039 0.000 0.983 182 K CA -0.538 55.727 56.287 -0.037 0.000 0.893 182 K CB 0.788 33.267 32.500 -0.035 0.000 1.066 182 K HN 0.910 nan 8.250 nan 0.000 0.450 183 R N 0.616 121.088 120.500 -0.047 0.000 2.680 183 R HA 0.473 4.814 4.340 0.003 0.000 0.269 183 R C -1.520 174.746 176.300 -0.057 0.000 1.026 183 R CA -0.904 55.167 56.100 -0.049 0.000 0.889 183 R CB 1.709 31.979 30.300 -0.051 0.000 1.241 183 R HN 0.510 nan 8.270 nan 0.000 0.463 184 T N 1.476 115.997 114.554 -0.056 0.000 2.876 184 T HA 0.608 4.960 4.350 0.003 0.000 0.289 184 T C -0.714 173.947 174.700 -0.065 0.000 1.014 184 T CA -0.585 61.478 62.100 -0.062 0.000 0.986 184 T CB 1.768 70.604 68.868 -0.054 0.000 1.021 184 T HN 0.624 nan 8.240 nan 0.000 0.458 185 V N 0.354 120.222 119.914 -0.078 0.000 3.114 185 V HA 0.774 4.896 4.120 0.003 0.000 0.308 185 V C -3.216 172.829 176.094 -0.082 0.000 1.168 185 V CA -3.201 59.052 62.300 -0.079 0.000 1.015 185 V CB 1.647 33.412 31.823 -0.096 0.000 1.050 185 V HN 0.528 nan 8.190 nan 0.000 0.433 186 P HA 0.132 nan 4.420 nan 0.000 0.266 186 P C 0.891 178.144 177.300 -0.078 0.000 1.195 186 P CA 0.277 63.339 63.100 -0.064 0.000 0.768 186 P CB 1.155 32.825 31.700 -0.049 0.000 0.838 187 V N 3.694 123.567 119.914 -0.068 0.000 2.392 187 V HA -0.300 3.822 4.120 0.003 0.000 0.249 187 V C 1.968 178.045 176.094 -0.029 0.000 1.059 187 V CA 2.715 64.974 62.300 -0.069 0.000 1.051 187 V CB -1.287 30.523 31.823 -0.023 0.000 0.658 187 V HN 0.668 nan 8.190 nan 0.000 0.455 188 A N -1.221 121.613 122.820 0.023 0.000 2.024 188 A HA -0.281 4.040 4.320 0.003 0.000 0.220 188 A C 2.038 179.654 177.584 0.053 0.000 1.164 188 A CA 1.967 54.059 52.037 0.093 0.000 0.643 188 A CB -0.480 18.542 19.000 0.036 0.000 0.806 188 A HN 0.719 nan 8.150 nan 0.000 0.451 189 Q N -0.865 118.902 119.800 -0.056 0.000 2.444 189 Q HA 0.151 4.493 4.340 0.003 0.000 0.206 189 Q C 1.585 177.456 176.000 -0.214 0.000 0.948 189 Q CA -0.117 55.628 55.803 -0.097 0.000 0.946 189 Q CB 0.016 28.702 28.738 -0.086 0.000 1.027 189 Q HN 0.600 nan 8.270 nan 0.000 0.513 190 L N 0.192 121.171 121.223 -0.406 0.000 2.376 190 L HA 0.064 4.405 4.340 0.003 0.000 0.219 190 L C -0.288 176.050 176.870 -0.886 0.000 1.133 190 L CA 1.095 55.511 54.840 -0.707 0.000 0.816 190 L CB -0.018 41.455 42.059 -0.976 0.000 0.933 190 L HN 0.034 nan 8.230 nan 0.000 0.449 191 F N -0.160 119.684 119.950 -0.176 0.000 2.523 191 F HA 0.546 5.075 4.527 0.003 0.000 0.329 191 F C 0.594 176.307 175.800 -0.145 0.000 1.061 191 F CA -0.781 57.095 58.000 -0.208 0.000 0.967 191 F CB 0.949 39.775 39.000 -0.290 0.000 1.218 191 F HN -0.252 nan 8.300 nan 0.000 0.480 192 R N 0.973 121.517 120.500 0.072 0.000 2.628 192 R HA 0.260 4.602 4.340 0.003 0.000 0.288 192 R C -0.893 175.430 176.300 0.038 0.000 0.980 192 R CA -0.582 55.533 56.100 0.025 0.000 0.891 192 R CB 1.583 31.878 30.300 -0.009 0.000 1.188 192 R HN 0.846 nan 8.270 nan 0.000 0.450 193 E N 2.358 122.563 120.200 0.008 0.000 2.148 193 E HA 0.053 4.405 4.350 0.003 0.000 0.308 193 E C -1.326 175.248 176.600 -0.044 0.000 1.278 193 E CA 0.100 56.494 56.400 -0.008 0.000 1.368 193 E CB 0.299 29.992 29.700 -0.012 0.000 1.229 193 E HN 0.368 nan 8.360 nan 0.000 0.494 194 S N 0.844 116.526 115.700 -0.030 0.000 2.720 194 S HA 0.346 4.818 4.470 0.003 0.000 0.278 194 S C 0.902 175.474 174.600 -0.046 0.000 1.172 194 S CA -0.228 57.920 58.200 -0.086 0.000 1.019 194 S CB 1.203 64.365 63.200 -0.064 0.000 1.049 194 S HN 0.477 nan 8.310 nan 0.000 0.483 195 G N 3.255 111.982 108.800 -0.122 0.000 2.503 195 G HA2 -0.138 3.823 3.960 0.003 0.000 0.221 195 G HA3 -0.138 3.823 3.960 0.003 0.000 0.221 195 G C 1.164 175.996 174.900 -0.113 0.000 1.131 195 G CA 1.085 46.117 45.100 -0.114 0.000 0.756 195 G HN 1.054 nan 8.290 nan 0.000 0.572 196 A N -0.560 122.214 122.820 -0.076 0.000 2.308 196 A HA 0.460 4.782 4.320 0.003 0.000 0.217 196 A C 0.755 178.365 177.584 0.042 0.000 1.216 196 A CA 0.189 52.203 52.037 -0.039 0.000 0.864 196 A CB 0.305 19.282 19.000 -0.037 0.000 0.902 196 A HN 0.388 nan 8.150 nan 0.000 0.499 197 E N -0.559 119.685 120.200 0.072 0.000 3.711 197 E HA 0.085 4.436 4.350 0.003 0.000 0.267 197 E C -0.314 176.350 176.600 0.106 0.000 1.198 197 E CA -0.128 56.319 56.400 0.078 0.000 1.150 197 E CB -0.222 29.489 29.700 0.018 0.000 1.297 197 E HN 0.854 nan 8.360 nan 0.000 0.399 198 H N -0.426 118.649 119.070 0.009 0.000 2.547 198 H HA 0.234 4.792 4.556 0.003 0.000 0.266 198 H C 0.274 175.640 175.328 0.064 0.000 0.988 198 H CA -0.050 56.023 56.048 0.041 0.000 1.147 198 H CB 0.320 30.136 29.762 0.088 0.000 1.365 198 H HN 0.108 nan 8.280 nan 0.000 0.589 199 L N 1.083 122.118 121.223 -0.314 0.000 2.354 199 L HA 0.276 4.618 4.340 0.003 0.000 0.269 199 L C 0.651 177.400 176.870 -0.202 0.000 1.005 199 L CA -0.756 53.886 54.840 -0.330 0.000 0.819 199 L CB 2.172 43.989 42.059 -0.405 0.000 1.311 199 L HN 0.245 nan 8.230 nan 0.000 0.423 200 T N -1.073 113.349 114.554 -0.220 0.000 3.235 200 T HA 0.320 4.672 4.350 0.003 0.000 0.251 200 T C 0.377 174.991 174.700 -0.144 0.000 1.060 200 T CA -0.258 61.748 62.100 -0.157 0.000 0.949 200 T CB -0.503 68.272 68.868 -0.155 0.000 1.020 200 T HN 0.234 nan 8.240 nan 0.000 0.564 201 L N 1.911 123.043 121.223 -0.152 0.000 2.371 201 L HA 0.420 4.761 4.340 0.003 0.000 0.272 201 L C 0.572 177.392 176.870 -0.084 0.000 1.124 201 L CA -0.633 54.135 54.840 -0.119 0.000 0.816 201 L CB 0.673 42.660 42.059 -0.121 0.000 1.129 201 L HN 0.224 nan 8.230 nan 0.000 0.448 202 E N 1.706 121.865 120.200 -0.068 0.000 2.267 202 E HA 0.203 4.555 4.350 0.003 0.000 0.258 202 E C -0.562 176.014 176.600 -0.040 0.000 1.074 202 E CA -1.096 55.274 56.400 -0.049 0.000 0.915 202 E CB 0.895 30.568 29.700 -0.045 0.000 1.186 202 E HN 0.183 nan 8.360 nan 0.000 0.439 203 K N -0.072 120.311 120.400 -0.029 0.000 2.511 203 K HA 0.051 4.373 4.320 0.003 0.000 0.280 203 K C 0.797 177.382 176.600 -0.025 0.000 1.008 203 K CA 1.357 57.630 56.287 -0.022 0.000 1.050 203 K CB -0.421 32.070 32.500 -0.015 0.000 0.889 203 K HN 0.671 nan 8.250 nan 0.000 0.484 204 G N 2.676 111.461 108.800 -0.024 0.000 2.179 204 G HA2 -0.273 3.688 3.960 0.003 0.000 0.260 204 G HA3 -0.273 3.688 3.960 0.003 0.000 0.260 204 G C -0.315 174.565 174.900 -0.033 0.000 0.977 204 G CA 0.429 45.512 45.100 -0.027 0.000 0.641 204 G HN 0.628 nan 8.290 nan 0.000 0.533 205 E N -0.267 119.910 120.200 -0.040 0.000 2.231 205 E HA 0.699 5.051 4.350 0.003 0.000 0.277 205 E C 0.036 176.606 176.600 -0.051 0.000 0.999 205 E CA -0.487 55.884 56.400 -0.048 0.000 0.827 205 E CB 1.511 31.176 29.700 -0.059 0.000 1.101 205 E HN 0.289 nan 8.360 nan 0.000 0.393 206 L N 2.393 123.586 121.223 -0.052 0.000 2.354 206 L HA 0.370 4.712 4.340 0.003 0.000 0.264 206 L C -0.904 175.929 176.870 -0.061 0.000 1.008 206 L CA -1.247 53.563 54.840 -0.050 0.000 0.819 206 L CB 1.614 43.650 42.059 -0.039 0.000 1.339 206 L HN 0.332 nan 8.230 nan 0.000 0.420 207 L N 1.928 123.113 121.223 -0.064 0.000 2.278 207 L HA 0.417 4.758 4.340 0.003 0.000 0.287 207 L C 0.667 177.503 176.870 -0.057 0.000 1.072 207 L CA 0.532 55.328 54.840 -0.073 0.000 0.819 207 L CB 1.150 43.163 42.059 -0.078 0.000 1.176 207 L HN 0.766 nan 8.230 nan 0.000 0.435 208 A N 4.439 127.224 122.820 -0.059 0.000 2.014 208 A HA 0.789 5.110 4.320 0.003 0.000 0.210 208 A C 0.763 178.314 177.584 -0.055 0.000 1.188 208 A CA 0.755 52.762 52.037 -0.051 0.000 0.731 208 A CB -0.091 18.881 19.000 -0.047 0.000 0.858 208 A HN 0.961 nan 8.150 nan 0.000 0.464 209 A N -1.106 121.675 122.820 -0.065 0.000 2.601 209 A HA 0.614 4.935 4.320 0.003 0.000 0.291 209 A C -1.650 175.883 177.584 -0.085 0.000 1.075 209 A CA -0.404 51.589 52.037 -0.073 0.000 0.671 209 A CB 0.637 19.594 19.000 -0.072 0.000 1.277 209 A HN 0.114 nan 8.150 nan 0.000 0.417 210 I N 0.718 121.228 120.570 -0.100 0.000 2.569 210 I HA 0.517 4.689 4.170 0.003 0.000 0.296 210 I C -0.245 175.787 176.117 -0.142 0.000 1.028 210 I CA -0.262 60.969 61.300 -0.114 0.000 1.082 210 I CB 1.747 39.678 38.000 -0.115 0.000 1.264 210 I HN 0.824 nan 8.210 nan 0.000 0.429 211 E N 4.177 124.294 120.200 -0.138 0.000 2.224 211 E HA 0.554 4.906 4.350 0.003 0.000 0.265 211 E C -1.397 175.102 176.600 -0.169 0.000 0.878 211 E CA -0.573 55.734 56.400 -0.154 0.000 0.759 211 E CB 2.895 32.532 29.700 -0.106 0.000 1.164 211 E HN 0.253 nan 8.360 nan 0.000 0.414 212 V N 4.874 124.637 119.914 -0.253 0.000 2.409 212 V HA 0.387 4.509 4.120 0.003 0.000 0.291 212 V C -2.074 173.975 176.094 -0.075 0.000 1.020 212 V CA -1.909 60.249 62.300 -0.237 0.000 0.848 212 V CB 1.219 32.720 31.823 -0.536 0.000 0.990 212 V HN 0.592 nan 8.190 nan 0.000 0.430 213 P HA 0.313 nan 4.420 nan 0.000 0.274 213 P C -2.804 174.700 177.300 0.341 0.000 1.246 213 P CA -1.860 61.329 63.100 0.148 0.000 0.795 213 P CB 0.161 31.906 31.700 0.075 0.000 1.006 214 P HA -0.010 nan 4.420 nan 0.000 0.267 214 P C 1.278 178.670 177.300 0.153 0.000 1.200 214 P CA 0.487 63.724 63.100 0.229 0.000 0.772 214 P CB -0.074 31.704 31.700 0.129 0.000 0.855 215 T N -0.423 114.143 114.554 0.020 0.000 2.985 215 T HA 0.139 4.491 4.350 0.003 0.000 0.266 215 T C 1.277 176.090 174.700 0.188 0.000 1.076 215 T CA 0.634 62.772 62.100 0.063 0.000 1.135 215 T CB -1.090 67.735 68.868 -0.073 0.000 0.890 215 T HN 0.652 nan 8.240 nan 0.000 0.480 216 G N 1.813 110.673 108.800 0.100 0.000 2.583 216 G HA2 -0.181 3.780 3.960 0.003 0.000 0.292 216 G HA3 -0.181 3.780 3.960 0.003 0.000 0.292 216 G C 1.043 175.988 174.900 0.074 0.000 1.203 216 G CA 0.500 45.666 45.100 0.109 0.000 0.987 216 G HN 1.330 nan 8.290 nan 0.000 0.554 217 A N -0.572 122.263 122.820 0.024 0.000 2.259 217 A HA 0.458 4.779 4.320 0.003 0.000 0.208 217 A C 0.498 178.000 177.584 -0.138 0.000 1.201 217 A CA 0.713 52.684 52.037 -0.111 0.000 0.824 217 A CB -0.365 18.504 19.000 -0.218 0.000 0.838 217 A HN 0.537 nan 8.150 nan 0.000 0.485 218 W N 0.431 121.709 121.300 -0.036 0.000 2.376 218 W HA 0.506 5.167 4.660 0.002 0.000 0.322 218 W C 0.548 177.042 176.519 -0.042 0.000 1.160 218 W CA -0.077 57.252 57.345 -0.027 0.000 1.218 218 W CB 1.090 30.548 29.460 -0.003 0.000 1.205 218 W HN 0.203 nan 8.180 nan 0.000 0.559 219 S N 1.565 117.404 115.700 0.231 0.000 2.536 219 S HA 0.960 5.432 4.470 0.003 0.000 0.298 219 S C -0.712 173.982 174.600 0.155 0.000 1.083 219 S CA -0.888 57.385 58.200 0.121 0.000 0.995 219 S CB 2.059 65.285 63.200 0.045 0.000 1.058 219 S HN 0.808 nan 8.310 nan 0.000 0.488 220 A N 0.922 123.810 122.820 0.112 0.000 2.556 220 A HA 1.032 5.354 4.320 0.003 0.000 0.294 220 A C -0.614 177.030 177.584 0.100 0.000 1.091 220 A CA -0.559 51.544 52.037 0.111 0.000 0.704 220 A CB 1.271 20.335 19.000 0.107 0.000 1.300 220 A HN 2.073 nan 8.150 nan 0.000 0.406 221 A N -0.331 122.554 122.820 0.107 0.000 2.609 221 A HA 0.758 5.079 4.320 0.003 0.000 0.291 221 A C -1.972 175.718 177.584 0.177 0.000 1.096 221 A CA -0.394 51.715 52.037 0.120 0.000 0.684 221 A CB 1.057 20.103 19.000 0.077 0.000 1.282 221 A HN 1.949 nan 8.150 nan 0.000 0.412 222 Y N 0.476 120.799 120.300 0.038 0.000 2.477 222 Y HA 0.737 5.289 4.550 0.003 0.000 0.347 222 Y C -0.289 175.631 175.900 0.033 0.000 0.981 222 Y CA -0.688 57.432 58.100 0.034 0.000 1.033 222 Y CB 2.223 40.705 38.460 0.037 0.000 1.245 222 Y HN 0.886 nan 8.280 nan 0.000 0.455 223 S N 5.858 121.112 115.700 -0.744 0.000 2.571 223 S HA 0.569 5.040 4.470 0.003 0.000 0.284 223 S C -1.624 172.506 174.600 -0.782 0.000 1.128 223 S CA -0.852 57.014 58.200 -0.557 0.000 0.970 223 S CB 0.680 63.734 63.200 -0.244 0.000 1.039 223 S HN 0.772 nan 8.310 nan 0.000 0.485 224 K N 3.410 123.521 120.400 -0.482 0.000 2.318 224 K HA 0.779 5.101 4.320 0.003 0.000 0.249 224 K C -1.698 174.849 176.600 -0.089 0.000 0.942 224 K CA -0.696 55.432 56.287 -0.266 0.000 0.808 224 K CB 1.766 34.211 32.500 -0.092 0.000 1.189 224 K HN 0.430 nan 8.250 nan 0.000 0.428 225 V N 4.004 123.906 119.914 -0.020 0.000 2.495 225 V HA 0.619 4.740 4.120 0.003 0.000 0.298 225 V C -0.753 175.395 176.094 0.089 0.000 1.031 225 V CA -0.755 61.566 62.300 0.035 0.000 0.871 225 V CB 1.326 33.169 31.823 0.033 0.000 0.988 225 V HN 0.984 nan 8.190 nan 0.000 0.432 226 R N 3.355 123.912 120.500 0.096 0.000 2.692 226 R HA 0.615 4.957 4.340 0.003 0.000 0.269 226 R C -0.226 176.123 176.300 0.082 0.000 1.030 226 R CA -0.960 55.200 56.100 0.100 0.000 0.882 226 R CB 1.579 31.924 30.300 0.075 0.000 1.250 226 R HN 0.375 nan 8.270 nan 0.000 0.465 227 I N 0.450 121.058 120.570 0.064 0.000 2.233 227 I HA -0.059 4.112 4.170 0.003 0.000 0.243 227 I C 0.948 177.075 176.117 0.017 0.000 1.093 227 I CA 0.957 62.273 61.300 0.026 0.000 1.380 227 I CB -0.113 37.885 38.000 -0.002 0.000 1.067 227 I HN 0.399 nan 8.210 nan 0.000 0.413 228 R N 0.918 121.429 120.500 0.017 0.000 2.553 228 R HA 0.115 4.457 4.340 0.003 0.000 0.263 228 R C -0.006 176.302 176.300 0.014 0.000 1.066 228 R CA -0.540 55.567 56.100 0.011 0.000 1.135 228 R CB 0.550 30.854 30.300 0.006 0.000 1.148 228 R HN -0.014 nan 8.270 nan 0.000 0.558 229 D N -0.113 120.293 120.400 0.011 0.000 2.328 229 D HA 0.233 4.874 4.640 0.003 0.000 0.221 229 D C -0.428 175.877 176.300 0.009 0.000 1.072 229 D CA 0.407 54.415 54.000 0.013 0.000 0.850 229 D CB 0.635 41.444 40.800 0.014 0.000 0.922 229 D HN 0.502 nan 8.370 nan 0.000 0.516 230 A N -1.463 121.358 122.820 0.001 0.000 2.601 230 A HA 0.552 4.873 4.320 0.003 0.000 0.291 230 A C 0.765 178.331 177.584 -0.030 0.000 1.075 230 A CA -0.157 51.874 52.037 -0.009 0.000 0.671 230 A CB 0.837 19.838 19.000 0.002 0.000 1.277 230 A HN -0.001 nan 8.150 nan 0.000 0.417 231 V N -0.806 119.067 119.914 -0.068 0.000 0.481 231 V HA -0.311 3.811 4.120 0.003 0.000 0.092 231 V C 0.667 176.648 176.094 -0.189 0.000 2.400 231 V CA 2.192 64.410 62.300 -0.137 0.000 3.646 231 V CB -2.360 29.425 31.823 -0.064 0.000 0.927 231 V HN 1.083 nan 8.190 nan 0.000 0.973 232 D N 0.749 121.098 120.400 -0.085 0.000 2.506 232 D HA 0.310 4.952 4.640 0.003 0.000 0.234 232 D C -0.062 176.210 176.300 -0.046 0.000 1.143 232 D CA 0.388 54.370 54.000 -0.031 0.000 0.871 232 D CB 0.043 40.860 40.800 0.030 0.000 1.190 232 D HN 0.348 nan 8.370 nan 0.000 0.459 233 F N 2.204 122.110 119.950 -0.073 0.000 2.435 233 F HA 0.204 4.732 4.527 0.003 0.000 0.316 233 F C -1.301 174.523 175.800 0.039 0.000 1.220 233 F CA -1.288 56.680 58.000 -0.053 0.000 1.241 233 F CB 0.149 39.045 39.000 -0.173 0.000 1.234 233 F HN 0.164 nan 8.300 nan 0.000 0.569 234 P HA 0.116 nan 4.420 nan 0.000 0.281 234 P C 0.253 177.744 177.300 0.317 0.000 1.252 234 P CA 0.076 63.336 63.100 0.266 0.000 0.778 234 P CB 1.002 32.849 31.700 0.246 0.000 0.895 235 L N 1.792 123.146 121.223 0.218 0.000 2.217 235 L HA 0.106 4.448 4.340 0.003 0.000 0.211 235 L C 1.162 178.107 176.870 0.125 0.000 1.107 235 L CA 1.099 56.064 54.840 0.208 0.000 0.783 235 L CB -0.190 41.994 42.059 0.209 0.000 0.919 235 L HN 0.493 nan 8.230 nan 0.000 0.442 236 A N -1.054 121.818 122.820 0.086 0.000 2.594 236 A HA 0.684 5.006 4.320 0.003 0.000 0.296 236 A C -0.740 176.861 177.584 0.029 0.000 1.061 236 A CA 0.071 52.123 52.037 0.026 0.000 0.689 236 A CB 1.152 20.131 19.000 -0.034 0.000 1.280 236 A HN 0.013 nan 8.150 nan 0.000 0.406 237 G N -0.166 108.660 108.800 0.044 0.000 2.731 237 G HA2 0.662 4.624 3.960 0.003 0.000 0.298 237 G HA3 0.662 4.624 3.960 0.003 0.000 0.298 237 G C -1.687 173.260 174.900 0.077 0.000 1.424 237 G CA -0.479 44.649 45.100 0.047 0.000 1.029 237 G HN 1.324 nan 8.290 nan 0.000 0.518 238 V N 0.687 120.573 119.914 -0.047 0.000 2.686 238 V HA 0.818 4.940 4.120 0.003 0.000 0.306 238 V C 0.105 176.266 176.094 0.113 0.000 1.065 238 V CA -0.727 61.603 62.300 0.050 0.000 0.894 238 V CB 1.556 33.376 31.823 -0.005 0.000 1.004 238 V HN 1.272 nan 8.190 nan 0.000 0.424 239 A N 3.411 126.379 122.820 0.245 0.000 2.350 239 A HA 1.030 5.352 4.320 0.003 0.000 0.324 239 A C -0.246 177.411 177.584 0.121 0.000 1.118 239 A CA -0.166 52.034 52.037 0.272 0.000 0.783 239 A CB 1.696 20.863 19.000 0.280 0.000 1.236 239 A HN 1.609 nan 8.150 nan 0.000 0.457 240 A N 0.579 123.457 122.820 0.096 0.000 2.515 240 A HA 0.900 5.221 4.320 0.003 0.000 0.298 240 A C -0.465 177.168 177.584 0.081 0.000 1.059 240 A CA 0.025 52.099 52.037 0.063 0.000 0.698 240 A CB 1.512 20.526 19.000 0.024 0.000 1.289 240 A HN 2.411 nan 8.150 nan 0.000 0.404 241 A N 0.809 123.692 122.820 0.104 0.000 2.374 241 A HA 0.760 5.082 4.320 0.003 0.000 0.305 241 A C -1.257 176.566 177.584 0.398 0.000 1.053 241 A CA -0.398 51.757 52.037 0.196 0.000 0.726 241 A CB 1.178 20.197 19.000 0.032 0.000 1.229 241 A HN 1.939 nan 8.150 nan 0.000 0.431 242 L N 1.006 122.470 121.223 0.402 0.000 2.370 242 L HA 0.718 5.059 4.340 0.003 0.000 0.266 242 L C -0.545 176.339 176.870 0.023 0.000 1.002 242 L CA -0.130 54.856 54.840 0.243 0.000 0.818 242 L CB 2.189 44.302 42.059 0.091 0.000 1.325 242 L HN 0.766 nan 8.230 nan 0.000 0.418 243 Q N 3.898 123.526 119.800 -0.287 0.000 2.303 243 Q HA 0.441 4.783 4.340 0.003 0.000 0.267 243 Q C -1.343 174.502 176.000 -0.259 0.000 1.011 243 Q CA -0.645 54.851 55.803 -0.513 0.000 0.740 243 Q CB 1.389 29.477 28.738 -1.084 0.000 1.250 243 Q HN 0.703 nan 8.270 nan 0.000 0.458 244 R N 2.664 123.031 120.500 -0.221 0.000 2.338 244 R HA 0.295 4.637 4.340 0.003 0.000 0.317 244 R C -1.429 174.757 176.300 -0.190 0.000 0.968 244 R CA -0.409 55.571 56.100 -0.200 0.000 0.849 244 R CB 1.055 31.095 30.300 -0.434 0.000 1.128 244 R HN 0.517 nan 8.270 nan 0.000 0.448 245 D N 3.597 123.934 120.400 -0.104 0.000 2.441 245 D HA 0.359 5.001 4.640 0.003 0.000 0.231 245 D C 0.837 177.109 176.300 -0.048 0.000 1.073 245 D CA 0.829 54.781 54.000 -0.080 0.000 0.850 245 D CB 1.267 42.039 40.800 -0.047 0.000 1.062 245 D HN 0.771 nan 8.370 nan 0.000 0.524 246 G N 4.640 113.391 108.800 -0.082 0.000 2.686 246 G HA2 -0.340 3.622 3.960 0.003 0.000 0.329 246 G HA3 -0.340 3.622 3.960 0.003 0.000 0.329 246 G C 0.422 175.299 174.900 -0.039 0.000 1.187 246 G CA 0.633 45.702 45.100 -0.051 0.000 0.965 246 G HN 0.570 nan 8.290 nan 0.000 0.549 247 D N 1.741 122.196 120.400 0.091 0.000 2.696 247 D HA 0.372 5.014 4.640 0.003 0.000 0.269 247 D C 0.772 177.350 176.300 0.464 0.000 1.319 247 D CA -0.024 54.151 54.000 0.292 0.000 0.826 247 D CB 0.277 41.234 40.800 0.261 0.000 1.086 247 D HN 0.650 nan 8.370 nan 0.000 0.481 248 R N -0.165 120.551 120.500 0.360 0.000 2.807 248 R HA 0.620 4.961 4.340 0.003 0.000 0.276 248 R C -0.279 176.228 176.300 0.345 0.000 0.979 248 R CA -0.895 55.393 56.100 0.313 0.000 0.928 248 R CB 1.874 32.264 30.300 0.149 0.000 1.191 248 R HN -0.108 nan 8.270 nan 0.000 0.471 249 I N 2.400 123.143 120.570 0.287 0.000 2.347 249 I HA 0.081 4.252 4.170 0.003 0.000 0.294 249 I C 1.016 177.188 176.117 0.091 0.000 1.090 249 I CA 0.063 61.502 61.300 0.230 0.000 1.314 249 I CB 1.343 39.448 38.000 0.175 0.000 1.423 249 I HN 0.903 nan 8.210 nan 0.000 0.503 250 A N 5.303 128.129 122.820 0.009 0.000 1.943 250 A HA 0.380 4.702 4.320 0.003 0.000 0.213 250 A C 1.120 178.635 177.584 -0.115 0.000 1.181 250 A CA 0.789 52.786 52.037 -0.067 0.000 0.653 250 A CB 0.048 18.967 19.000 -0.135 0.000 0.833 250 A HN 0.710 nan 8.150 nan 0.000 0.451 251 G N -1.128 107.548 108.800 -0.206 0.000 2.682 251 G HA2 0.551 4.513 3.960 0.003 0.000 0.300 251 G HA3 0.551 4.513 3.960 0.003 0.000 0.300 251 G C -1.871 173.075 174.900 0.077 0.000 1.391 251 G CA -0.328 44.645 45.100 -0.212 0.000 0.990 251 G HN 0.554 nan 8.290 nan 0.000 0.501 252 L N 0.733 122.191 121.223 0.391 0.000 2.543 252 L HA 0.782 5.123 4.340 0.003 0.000 0.265 252 L C -0.839 176.205 176.870 0.290 0.000 0.945 252 L CA -0.573 54.478 54.840 0.352 0.000 0.869 252 L CB 2.198 44.353 42.059 0.160 0.000 1.294 252 L HN 0.608 nan 8.230 nan 0.000 0.405 253 R N 2.852 123.478 120.500 0.210 0.000 2.561 253 R HA 0.905 5.247 4.340 0.003 0.000 0.297 253 R C -1.718 174.608 176.300 0.043 0.000 0.969 253 R CA -0.545 55.586 56.100 0.051 0.000 0.879 253 R CB 2.368 32.596 30.300 -0.120 0.000 1.178 253 R HN 0.416 nan 8.270 nan 0.000 0.445 254 V N 2.200 122.134 119.914 0.033 0.000 2.623 254 V HA 0.803 4.925 4.120 0.003 0.000 0.304 254 V C -0.866 175.245 176.094 0.028 0.000 1.054 254 V CA -0.798 61.523 62.300 0.034 0.000 0.882 254 V CB 1.901 33.746 31.823 0.037 0.000 1.002 254 V HN 0.892 nan 8.190 nan 0.000 0.424 255 A N 5.909 128.752 122.820 0.039 0.000 2.386 255 A HA 0.988 5.310 4.320 0.003 0.000 0.311 255 A C -0.756 176.863 177.584 0.057 0.000 1.068 255 A CA -0.622 51.435 52.037 0.033 0.000 0.743 255 A CB 1.474 20.487 19.000 0.022 0.000 1.258 255 A HN 1.028 nan 8.150 nan 0.000 0.429 256 I N -1.113 119.479 120.570 0.036 0.000 2.797 256 I HA 0.930 5.102 4.170 0.003 0.000 0.307 256 I C -0.285 175.857 176.117 0.043 0.000 1.033 256 I CA -0.540 60.789 61.300 0.048 0.000 1.071 256 I CB 2.345 40.358 38.000 0.022 0.000 1.255 256 I HN 0.538 nan 8.210 nan 0.000 0.445 257 T N 1.701 116.298 114.554 0.071 0.000 2.843 257 T HA 0.609 4.960 4.350 0.003 0.000 0.302 257 T C 0.316 175.024 174.700 0.012 0.000 1.232 257 T CA 0.219 62.361 62.100 0.070 0.000 1.009 257 T CB 1.371 70.323 68.868 0.140 0.000 1.254 257 T HN 1.636 nan 8.240 nan 0.000 0.504 258 G N 1.026 109.762 108.800 -0.106 0.000 2.153 258 G HA2 -0.269 3.693 3.960 0.003 0.000 0.252 258 G HA3 -0.269 3.693 3.960 0.003 0.000 0.252 258 G C 0.641 175.383 174.900 -0.264 0.000 0.994 258 G CA 1.319 46.223 45.100 -0.326 0.000 0.698 258 G HN 1.631 nan 8.290 nan 0.000 0.521 259 S N -2.061 113.543 115.700 -0.160 0.000 2.691 259 S HA 0.311 4.783 4.470 0.003 0.000 0.258 259 S C 0.454 175.025 174.600 -0.048 0.000 1.078 259 S CA 0.521 58.671 58.200 -0.083 0.000 1.000 259 S CB 0.649 63.826 63.200 -0.038 0.000 0.942 259 S HN 0.474 nan 8.310 nan 0.000 0.521 260 N N 0.538 119.213 118.700 -0.041 0.000 2.629 260 N HA 0.369 5.110 4.740 0.003 0.000 0.279 260 N C -0.570 174.946 175.510 0.010 0.000 1.344 260 N CA -0.414 52.637 53.050 0.001 0.000 0.789 260 N CB 1.814 40.303 38.487 0.003 0.000 1.508 260 N HN 0.015 nan 8.380 nan 0.000 0.516 261 S N 0.035 115.752 115.700 0.029 0.000 2.595 261 S HA 0.096 4.568 4.470 0.003 0.000 0.235 261 S C 0.292 174.925 174.600 0.055 0.000 0.974 261 S CA 0.281 58.501 58.200 0.033 0.000 0.942 261 S CB -0.223 62.972 63.200 -0.008 0.000 0.766 261 S HN 0.606 nan 8.310 nan 0.000 0.536 262 A N 1.528 124.343 122.820 -0.010 0.000 2.594 262 A HA 0.671 4.993 4.320 0.003 0.000 0.295 262 A C -3.149 174.290 177.584 -0.242 0.000 1.071 262 A CA -1.735 50.194 52.037 -0.180 0.000 0.685 262 A CB 1.110 20.048 19.000 -0.104 0.000 1.285 262 A HN -0.007 nan 8.150 nan 0.000 0.405 263 P HA 0.577 nan 4.420 nan 0.000 0.280 263 P C -1.096 176.071 177.300 -0.221 0.000 1.244 263 P CA 0.023 62.924 63.100 -0.332 0.000 0.784 263 P CB 0.919 32.286 31.700 -0.554 0.000 0.913 264 L N 2.700 123.867 121.223 -0.095 0.000 2.371 264 L HA 0.506 4.847 4.340 0.003 0.000 0.262 264 L C 0.358 177.218 176.870 -0.017 0.000 1.006 264 L CA -1.188 53.625 54.840 -0.045 0.000 0.818 264 L CB 1.956 43.999 42.059 -0.027 0.000 1.354 264 L HN 0.191 nan 8.230 nan 0.000 0.415 265 M N 2.183 121.779 119.600 -0.006 0.000 2.211 265 M HA 0.299 4.781 4.480 0.003 0.000 0.356 265 M C -0.484 175.822 176.300 0.009 0.000 1.216 265 M CA -0.417 54.884 55.300 0.002 0.000 1.134 265 M CB 1.224 33.825 32.600 0.001 0.000 1.564 265 M HN 0.182 nan 8.290 nan 0.000 0.463 266 V N 6.534 126.458 119.914 0.017 0.000 2.370 266 V HA 0.310 4.431 4.120 0.003 0.000 0.279 266 V C -1.877 174.234 176.094 0.028 0.000 1.029 266 V CA -1.469 60.844 62.300 0.022 0.000 0.870 266 V CB 1.288 33.127 31.823 0.027 0.000 0.984 266 V HN 0.657 nan 8.190 nan 0.000 0.451 267 P HA 0.078 nan 4.420 nan 0.000 0.269 267 P C 0.170 177.495 177.300 0.041 0.000 1.263 267 P CA 0.270 63.389 63.100 0.032 0.000 0.813 267 P CB 0.997 32.712 31.700 0.027 0.000 0.868 268 V N -0.530 119.415 119.914 0.051 0.000 3.085 268 V HA 0.181 4.303 4.120 0.003 0.000 0.345 268 V C 1.002 177.137 176.094 0.067 0.000 1.397 268 V CA -0.064 62.273 62.300 0.062 0.000 1.165 268 V CB -0.113 31.753 31.823 0.071 0.000 1.153 268 V HN 0.113 nan 8.190 nan 0.000 0.495 269 D N 2.797 123.233 120.400 0.060 0.000 2.149 269 D HA -0.118 4.524 4.640 0.003 0.000 0.198 269 D C 2.224 178.557 176.300 0.054 0.000 0.990 269 D CA 1.928 55.964 54.000 0.060 0.000 0.839 269 D CB -0.069 40.762 40.800 0.051 0.000 0.948 269 D HN 0.625 nan 8.370 nan 0.000 0.460 270 A N 0.234 123.082 122.820 0.047 0.000 2.194 270 A HA -0.137 4.185 4.320 0.003 0.000 0.220 270 A C 2.136 179.749 177.584 0.048 0.000 1.162 270 A CA 0.886 52.947 52.037 0.041 0.000 0.674 270 A CB -0.552 18.469 19.000 0.035 0.000 0.789 270 A HN 0.276 nan 8.150 nan 0.000 0.470 271 L N -1.063 120.198 121.223 0.064 0.000 2.590 271 L HA 0.233 4.574 4.340 0.003 0.000 0.227 271 L C 0.132 177.049 176.870 0.078 0.000 1.099 271 L CA -0.366 54.520 54.840 0.077 0.000 0.872 271 L CB -0.053 42.070 42.059 0.107 0.000 1.088 271 L HN 0.226 nan 8.230 nan 0.000 0.479 272 L N 0.655 121.921 121.223 0.071 0.000 2.462 272 L HA 0.157 4.499 4.340 0.003 0.000 0.272 272 L C 1.393 178.297 176.870 0.058 0.000 1.166 272 L CA 0.823 55.703 54.840 0.068 0.000 0.880 272 L CB 0.377 42.474 42.059 0.064 0.000 1.142 272 L HN 0.357 nan 8.230 nan 0.000 0.473 273 G N 2.182 111.019 108.800 0.062 0.000 2.299 273 G HA2 -0.227 3.735 3.960 0.003 0.000 0.237 273 G HA3 -0.227 3.735 3.960 0.003 0.000 0.237 273 G C 0.605 175.543 174.900 0.064 0.000 1.027 273 G CA -0.142 44.991 45.100 0.056 0.000 0.619 273 G HN 0.980 nan 8.290 nan 0.000 0.513 274 G N 0.069 108.907 108.800 0.063 0.000 2.611 274 G HA2 0.477 4.439 3.960 0.003 0.000 0.273 274 G HA3 0.477 4.439 3.960 0.003 0.000 0.273 274 G C 0.076 175.017 174.900 0.069 0.000 1.305 274 G CA 0.332 45.463 45.100 0.052 0.000 1.010 274 G HN 0.498 nan 8.290 nan 0.000 0.509 275 N N -1.418 117.299 118.700 0.029 0.000 2.478 275 N HA 0.285 5.026 4.740 0.003 0.000 0.275 275 N C -0.797 174.640 175.510 -0.121 0.000 1.221 275 N CA -0.522 52.531 53.050 0.006 0.000 0.979 275 N CB 1.119 39.603 38.487 -0.006 0.000 1.202 275 N HN 0.631 nan 8.380 nan 0.000 0.564 276 W N 2.107 123.008 121.300 -0.665 0.000 2.298 276 W HA 0.265 4.927 4.660 0.003 0.000 0.327 276 W C -1.401 174.769 176.519 -0.582 0.000 0.988 276 W CA -0.475 56.343 57.345 -0.879 0.000 1.448 276 W CB 0.022 28.328 29.460 -1.924 0.000 1.243 276 W HN 0.680 nan 8.180 nan 0.000 0.388 277 D N 1.504 121.392 120.400 -0.854 0.000 2.636 277 D HA 0.218 4.860 4.640 0.003 0.000 0.275 277 D C 0.557 176.424 176.300 -0.721 0.000 1.130 277 D CA -0.505 53.086 54.000 -0.683 0.000 1.031 277 D CB 0.758 41.350 40.800 -0.347 0.000 1.451 277 D HN -0.028 nan 8.370 nan 0.000 0.505 278 D N -0.298 119.818 120.400 -0.473 0.000 2.172 278 D HA -0.173 4.468 4.640 0.003 0.000 0.196 278 D C 1.952 178.064 176.300 -0.314 0.000 0.999 278 D CA 2.205 55.983 54.000 -0.370 0.000 0.856 278 D CB -0.489 40.175 40.800 -0.226 0.000 0.934 278 D HN 0.507 nan 8.370 nan 0.000 0.453 279 A N 0.603 123.267 122.820 -0.260 0.000 1.930 279 A HA 0.041 4.362 4.320 0.003 0.000 0.217 279 A C 2.284 179.755 177.584 -0.187 0.000 1.175 279 A CA 1.986 53.914 52.037 -0.182 0.000 0.627 279 A CB -0.561 18.359 19.000 -0.133 0.000 0.815 279 A HN 0.241 nan 8.150 nan 0.000 0.443 280 A N -0.087 122.571 122.820 -0.269 0.000 1.897 280 A HA 0.238 4.560 4.320 0.003 0.000 0.215 280 A C 2.501 179.979 177.584 -0.176 0.000 1.181 280 A CA 1.822 53.747 52.037 -0.187 0.000 0.620 280 A CB -1.030 17.867 19.000 -0.172 0.000 0.821 280 A HN 1.020 nan 8.150 nan 0.000 0.443 281 A N -0.163 122.346 122.820 -0.518 0.000 1.940 281 A HA -0.195 4.126 4.320 0.003 0.000 0.219 281 A C 1.960 179.492 177.584 -0.085 0.000 1.176 281 A CA 2.255 54.095 52.037 -0.329 0.000 0.631 281 A CB -0.460 18.205 19.000 -0.557 0.000 0.814 281 A HN 0.524 nan 8.150 nan 0.000 0.446 282 E N -0.210 119.914 120.200 -0.128 0.000 2.204 282 E HA -0.087 4.265 4.350 0.003 0.000 0.194 282 E C 1.873 178.457 176.600 -0.026 0.000 0.989 282 E CA 1.809 58.170 56.400 -0.066 0.000 0.824 282 E CB -0.563 29.090 29.700 -0.078 0.000 0.756 282 E HN 0.524 nan 8.360 nan 0.000 0.477 283 T N 0.849 115.391 114.554 -0.020 0.000 2.857 283 T HA -0.074 4.278 4.350 0.003 0.000 0.266 283 T C 1.627 176.351 174.700 0.040 0.000 1.048 283 T CA 0.960 63.065 62.100 0.009 0.000 1.139 283 T CB -0.272 68.604 68.868 0.013 0.000 0.874 283 T HN 0.134 nan 8.240 nan 0.000 0.455 284 L N 1.904 123.174 121.223 0.079 0.000 1.994 284 L HA 0.089 4.431 4.340 0.003 0.000 0.208 284 L C 2.656 179.568 176.870 0.071 0.000 1.071 284 L CA 1.990 56.894 54.840 0.108 0.000 0.745 284 L CB -1.238 40.945 42.059 0.206 0.000 0.892 284 L HN 0.217 nan 8.230 nan 0.000 0.431 285 A N -1.044 121.811 122.820 0.059 0.000 1.892 285 A HA -0.271 4.051 4.320 0.003 0.000 0.218 285 A C 2.158 179.754 177.584 0.020 0.000 1.188 285 A CA 1.972 54.029 52.037 0.033 0.000 0.631 285 A CB -0.676 18.334 19.000 0.016 0.000 0.822 285 A HN 0.635 nan 8.150 nan 0.000 0.447 286 Q N -0.574 119.236 119.800 0.016 0.000 2.230 286 Q HA 0.034 4.376 4.340 0.003 0.000 0.202 286 Q C 2.126 178.135 176.000 0.016 0.000 0.963 286 Q CA 0.849 56.658 55.803 0.011 0.000 0.866 286 Q CB -0.384 28.358 28.738 0.005 0.000 0.931 286 Q HN 0.743 nan 8.270 nan 0.000 0.452 287 L N -0.574 120.664 121.223 0.025 0.000 2.072 287 L HA -0.121 4.221 4.340 0.003 0.000 0.205 287 L C 2.331 179.216 176.870 0.025 0.000 1.079 287 L CA 0.612 55.468 54.840 0.027 0.000 0.752 287 L CB -0.388 41.693 42.059 0.038 0.000 0.906 287 L HN 0.006 nan 8.230 nan 0.000 0.436 288 V N -0.105 119.825 119.914 0.027 0.000 2.343 288 V HA -0.300 3.822 4.120 0.003 0.000 0.247 288 V C 2.678 178.779 176.094 0.012 0.000 1.051 288 V CA 1.799 64.111 62.300 0.021 0.000 1.036 288 V CB -0.645 31.192 31.823 0.023 0.000 0.654 288 V HN 0.452 nan 8.190 nan 0.000 0.451 289 R N 0.235 120.741 120.500 0.009 0.000 2.091 289 R HA -0.260 4.082 4.340 0.003 0.000 0.238 289 R C 2.365 178.669 176.300 0.007 0.000 1.136 289 R CA 2.153 58.255 56.100 0.004 0.000 0.959 289 R CB -0.192 30.109 30.300 0.002 0.000 0.856 289 R HN 0.378 nan 8.270 nan 0.000 0.437 290 K N -0.162 120.244 120.400 0.010 0.000 2.026 290 K HA -0.062 4.259 4.320 0.003 0.000 0.208 290 K C 1.826 178.434 176.600 0.013 0.000 1.048 290 K CA 2.301 58.595 56.287 0.012 0.000 0.929 290 K CB -0.470 32.038 32.500 0.013 0.000 0.713 290 K HN 0.112 nan 8.250 nan 0.000 0.439 291 T N 0.488 115.050 114.554 0.014 0.000 2.821 291 T HA -0.072 4.280 4.350 0.003 0.000 0.267 291 T C 0.849 175.557 174.700 0.012 0.000 1.046 291 T CA 0.990 63.098 62.100 0.014 0.000 1.139 291 T CB -0.413 68.463 68.868 0.013 0.000 0.871 291 T HN 0.511 nan 8.240 nan 0.000 0.454 292 S N 1.733 117.439 115.700 0.009 0.000 2.584 292 S HA 0.135 4.607 4.470 0.003 0.000 0.270 292 S C -0.037 174.571 174.600 0.013 0.000 1.346 292 S CA -0.611 57.594 58.200 0.007 0.000 1.018 292 S CB 0.418 63.618 63.200 -0.000 0.000 0.899 292 S HN 0.504 nan 8.310 nan 0.000 0.542 293 N N 1.554 120.264 118.700 0.017 0.000 2.673 293 N HA 0.204 4.946 4.740 0.003 0.000 0.265 293 N C -1.362 174.162 175.510 0.023 0.000 1.709 293 N CA -0.409 52.657 53.050 0.027 0.000 0.792 293 N CB 0.747 39.268 38.487 0.057 0.000 1.286 293 N HN 0.496 nan 8.380 nan 0.000 0.506 294 V N 3.107 123.027 119.914 0.010 0.000 2.458 294 V HA 0.130 4.252 4.120 0.003 0.000 0.287 294 V C 0.467 176.570 176.094 0.015 0.000 1.009 294 V CA 0.460 62.767 62.300 0.010 0.000 1.091 294 V CB 0.127 31.953 31.823 0.005 0.000 0.960 294 V HN 0.372 nan 8.190 nan 0.000 0.476 295 L N 4.407 125.647 121.223 0.027 0.000 2.301 295 L HA 0.634 4.975 4.340 0.003 0.000 0.264 295 L C 0.349 177.254 176.870 0.058 0.000 1.016 295 L CA -1.228 53.626 54.840 0.024 0.000 0.821 295 L CB 1.825 43.885 42.059 0.003 0.000 1.346 295 L HN 0.361 nan 8.230 nan 0.000 0.429 296 R N 0.362 120.901 120.500 0.065 0.000 4.164 296 R HA 0.102 4.444 4.340 0.003 0.000 0.195 296 R C 0.666 177.052 176.300 0.142 0.000 1.712 296 R CA 0.200 56.359 56.100 0.098 0.000 1.457 296 R CB -0.679 29.679 30.300 0.097 0.000 1.387 296 R HN 0.732 nan 8.270 nan 0.000 0.785 297 T N -3.210 111.426 114.554 0.137 0.000 3.040 297 T HA 0.083 4.435 4.350 0.003 0.000 0.250 297 T C 0.700 175.468 174.700 0.113 0.000 1.058 297 T CA 0.220 62.418 62.100 0.164 0.000 0.988 297 T CB 0.049 69.010 68.868 0.155 0.000 0.993 297 T HN 0.342 nan 8.240 nan 0.000 0.519 298 T N -0.877 113.735 114.554 0.098 0.000 2.945 298 T HA 0.616 4.967 4.350 0.003 0.000 0.286 298 T C 1.051 175.771 174.700 0.034 0.000 1.025 298 T CA -1.030 61.105 62.100 0.058 0.000 1.039 298 T CB 1.772 70.703 68.868 0.103 0.000 1.068 298 T HN 0.059 nan 8.240 nan 0.000 0.497 299 I N 0.598 121.168 120.570 -0.001 0.000 2.439 299 I HA -0.014 4.158 4.170 0.003 0.000 0.251 299 I C 0.736 176.866 176.117 0.021 0.000 1.139 299 I CA 0.821 62.117 61.300 -0.006 0.000 1.438 299 I CB 0.000 37.983 38.000 -0.029 0.000 1.085 299 I HN 0.697 nan 8.210 nan 0.000 0.427 300 T N 1.168 115.747 114.554 0.041 0.000 2.913 300 T HA 0.328 4.679 4.350 0.003 0.000 0.297 300 T C 0.336 175.092 174.700 0.093 0.000 1.029 300 T CA -0.042 62.096 62.100 0.063 0.000 1.104 300 T CB 1.049 69.974 68.868 0.096 0.000 0.964 300 T HN 0.424 nan 8.240 nan 0.000 0.532 301 G N 1.134 109.992 108.800 0.096 0.000 2.491 301 G HA2 0.240 4.202 3.960 0.003 0.000 0.238 301 G HA3 0.240 4.202 3.960 0.003 0.000 0.238 301 G C 1.268 176.243 174.900 0.126 0.000 1.277 301 G CA -0.707 44.455 45.100 0.104 0.000 0.851 301 G HN 0.609 nan 8.290 nan 0.000 0.573 302 V N 1.988 121.956 119.914 0.090 0.000 2.343 302 V HA -0.193 3.929 4.120 0.003 0.000 0.247 302 V C 2.857 178.989 176.094 0.063 0.000 1.051 302 V CA 2.322 64.663 62.300 0.069 0.000 1.036 302 V CB -0.619 31.232 31.823 0.046 0.000 0.654 302 V HN 0.893 nan 8.190 nan 0.000 0.451 303 K N -0.685 119.760 120.400 0.074 0.000 2.020 303 K HA -0.287 4.034 4.320 0.003 0.000 0.212 303 K C 2.281 178.929 176.600 0.079 0.000 1.050 303 K CA 2.462 58.790 56.287 0.068 0.000 0.929 303 K CB -0.429 32.118 32.500 0.078 0.000 0.714 303 K HN 0.521 nan 8.250 nan 0.000 0.443 304 Y N 1.195 121.506 120.300 0.019 0.000 2.200 304 Y HA -0.138 4.414 4.550 0.003 0.000 0.290 304 Y C 2.096 178.009 175.900 0.023 0.000 1.137 304 Y CA 1.595 59.706 58.100 0.020 0.000 1.163 304 Y CB -0.029 38.444 38.460 0.021 0.000 0.988 304 Y HN 0.030 nan 8.280 nan 0.000 0.518 305 R N -0.265 120.218 120.500 -0.028 0.000 2.096 305 R HA -0.160 4.182 4.340 0.003 0.000 0.235 305 R C 2.502 178.715 176.300 -0.146 0.000 1.127 305 R CA 1.570 57.608 56.100 -0.104 0.000 0.968 305 R CB -0.288 30.039 30.300 0.046 0.000 0.861 305 R HN 0.318 nan 8.270 nan 0.000 0.440 306 R N 0.773 121.219 120.500 -0.090 0.000 2.062 306 R HA -0.076 4.265 4.340 0.003 0.000 0.229 306 R C 2.394 178.630 176.300 -0.107 0.000 1.128 306 R CA 1.053 57.109 56.100 -0.073 0.000 0.960 306 R CB -0.128 30.152 30.300 -0.033 0.000 0.855 306 R HN 0.041 nan 8.270 nan 0.000 0.432 307 R N 0.922 121.341 120.500 -0.135 0.000 2.094 307 R HA -0.131 4.211 4.340 0.003 0.000 0.239 307 R C 2.049 178.237 176.300 -0.186 0.000 1.137 307 R CA 2.360 58.379 56.100 -0.135 0.000 0.943 307 R CB -0.508 29.725 30.300 -0.113 0.000 0.850 307 R HN 0.326 nan 8.270 nan 0.000 0.433 308 V N -0.506 119.199 119.914 -0.349 0.000 2.809 308 V HA -0.121 4.000 4.120 0.003 0.000 0.256 308 V C 2.380 178.376 176.094 -0.164 0.000 1.080 308 V CA 1.230 63.357 62.300 -0.288 0.000 1.102 308 V CB -0.758 30.802 31.823 -0.437 0.000 0.705 308 V HN 0.214 nan 8.190 nan 0.000 0.475 309 L N -0.079 121.058 121.223 -0.145 0.000 1.994 309 L HA -0.043 4.299 4.340 0.003 0.000 0.208 309 L C 2.293 179.133 176.870 -0.049 0.000 1.071 309 L CA 2.033 56.826 54.840 -0.079 0.000 0.745 309 L CB -0.620 41.404 42.059 -0.059 0.000 0.892 309 L HN 0.227 nan 8.230 nan 0.000 0.431 310 L N -0.003 121.192 121.223 -0.047 0.000 2.046 310 L HA -0.130 4.212 4.340 0.003 0.000 0.208 310 L C 2.710 179.575 176.870 -0.008 0.000 1.077 310 L CA 2.008 56.837 54.840 -0.018 0.000 0.747 310 L CB -1.680 40.367 42.059 -0.019 0.000 0.896 310 L HN 0.365 nan 8.230 nan 0.000 0.432 311 A N 0.059 122.862 122.820 -0.029 0.000 1.933 311 A HA -0.162 4.160 4.320 0.003 0.000 0.218 311 A C 2.179 179.764 177.584 0.002 0.000 1.175 311 A CA 1.859 53.889 52.037 -0.013 0.000 0.628 311 A CB -0.851 18.131 19.000 -0.030 0.000 0.814 311 A HN 0.553 nan 8.150 nan 0.000 0.444 312 I N -1.663 118.895 120.570 -0.020 0.000 2.876 312 I HA -0.063 4.109 4.170 0.003 0.000 0.264 312 I C 2.226 178.342 176.117 -0.001 0.000 1.204 312 I CA 1.379 62.668 61.300 -0.019 0.000 1.485 312 I CB -0.450 37.516 38.000 -0.056 0.000 1.103 312 I HN 0.291 nan 8.210 nan 0.000 0.446 313 S N 2.077 117.784 115.700 0.012 0.000 2.368 313 S HA -0.137 4.335 4.470 0.003 0.000 0.225 313 S C 2.167 176.811 174.600 0.073 0.000 1.030 313 S CA 0.786 59.004 58.200 0.031 0.000 0.999 313 S CB -0.530 62.693 63.200 0.039 0.000 0.844 313 S HN 0.529 nan 8.310 nan 0.000 0.459 314 R N 1.551 122.124 120.500 0.122 0.000 2.066 314 R HA 0.003 4.344 4.340 0.003 0.000 0.232 314 R C 2.632 179.061 176.300 0.214 0.000 1.131 314 R CA 1.502 57.752 56.100 0.250 0.000 0.955 314 R CB -0.445 29.974 30.300 0.197 0.000 0.851 314 R HN 0.556 nan 8.270 nan 0.000 0.432 315 K N 1.107 121.578 120.400 0.119 0.000 2.044 315 K HA -0.170 4.151 4.320 0.003 0.000 0.210 315 K C 2.058 178.695 176.600 0.062 0.000 1.049 315 K CA 1.758 58.099 56.287 0.091 0.000 0.927 315 K CB -0.278 32.250 32.500 0.046 0.000 0.713 315 K HN 0.110 nan 8.250 nan 0.000 0.443 316 V N 0.665 120.593 119.914 0.023 0.000 2.358 316 V HA -0.164 3.958 4.120 0.003 0.000 0.246 316 V C 2.129 178.203 176.094 -0.033 0.000 1.047 316 V CA 1.623 63.922 62.300 -0.002 0.000 1.035 316 V CB 0.091 31.904 31.823 -0.016 0.000 0.658 316 V HN 0.262 nan 8.190 nan 0.000 0.452 317 V N 0.326 120.178 119.914 -0.104 0.000 2.343 317 V HA -0.224 3.897 4.120 0.003 0.000 0.247 317 V C 2.487 178.394 176.094 -0.312 0.000 1.051 317 V CA 2.454 64.559 62.300 -0.324 0.000 1.036 317 V CB -0.801 30.595 31.823 -0.713 0.000 0.654 317 V HN 0.646 nan 8.190 nan 0.000 0.451 318 D N -0.377 119.985 120.400 -0.062 0.000 2.116 318 D HA -0.232 4.410 4.640 0.003 0.000 0.193 318 D C 2.293 178.693 176.300 0.168 0.000 0.998 318 D CA 1.724 55.857 54.000 0.222 0.000 0.836 318 D CB 0.027 41.039 40.800 0.354 0.000 0.951 318 D HN 0.544 nan 8.370 nan 0.000 0.449 319 Q N -0.124 119.735 119.800 0.098 0.000 2.096 319 Q HA -0.138 4.203 4.340 0.003 0.000 0.204 319 Q C 2.577 178.618 176.000 0.067 0.000 0.982 319 Q CA 0.895 56.746 55.803 0.081 0.000 0.850 319 Q CB -0.011 28.758 28.738 0.051 0.000 0.901 319 Q HN 0.364 nan 8.270 nan 0.000 0.422 320 L N -0.654 120.593 121.223 0.041 0.000 2.072 320 L HA -0.155 4.186 4.340 0.003 0.000 0.205 320 L C 2.307 179.203 176.870 0.042 0.000 1.079 320 L CA 0.807 55.664 54.840 0.028 0.000 0.752 320 L CB -0.557 41.509 42.059 0.012 0.000 0.906 320 L HN 0.505 nan 8.230 nan 0.000 0.436 321 W N 1.539 122.755 121.300 -0.140 0.000 2.355 321 W HA -0.182 4.480 4.660 0.003 0.000 0.309 321 W C 1.781 178.297 176.519 -0.005 0.000 1.206 321 W CA 1.303 58.586 57.345 -0.103 0.000 1.284 321 W CB 0.063 29.419 29.460 -0.172 0.000 1.145 321 W HN 0.131 nan 8.180 nan 0.000 0.502 322 E N 0.583 120.918 120.200 0.224 0.000 2.485 322 E HA 0.080 4.432 4.350 0.003 0.000 0.194 322 E C 0.717 177.335 176.600 0.030 0.000 1.098 322 E CA 0.331 56.812 56.400 0.135 0.000 0.878 322 E CB -0.222 29.599 29.700 0.201 0.000 0.939 322 E HN 0.117 nan 8.360 nan 0.000 0.503 323 A N 0.000 122.812 122.820 -0.013 0.000 2.254 323 A HA 0.000 4.322 4.320 0.003 0.000 0.244 323 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 323 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486