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 1ffu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPPRFEYHA PKSVGEAVAL LGQLGSDAKL LAGGHSLLPM MKLRFAQPEH DATA SEQUENCE LIDINRIPEL RGIREEGSTV VIGAMTVEND LISSPIVQAR LPLLAEAAKL DATA SEQUENCE IADPQVRNRG TIGGDIAHGD PGNDHPALSI AVEAHFVLEG PNGRRTVPAD DATA SEQUENCE GFFLGTYMTL LEENEVMVEI RVPAFAAGTG WAYEKLKRKT GDWATAGCAV DATA SEQUENCE VMRKSGGTVS HIRIALTNVA PTALRAEAAE AALLGKAFTK EAVQAAADAA DATA SEQUENCE IAICEPAEDL RGDADYKTAM AGQMVKRALN AAWARCA 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 4.560 125.144 120.570 0.024 0.000 2.301 2 I HA 0.382 4.552 4.170 0.000 0.000 0.292 2 I C -2.215 173.928 176.117 0.045 0.000 1.046 2 I CA -2.011 59.305 61.300 0.027 0.000 1.282 2 I CB 0.096 38.105 38.000 0.016 0.000 1.409 2 I HN 0.186 nan 8.210 nan 0.000 0.484 3 P HA 0.330 nan 4.420 nan 0.000 0.277 3 P C -2.625 174.742 177.300 0.112 0.000 1.240 3 P CA -1.422 61.744 63.100 0.111 0.000 0.798 3 P CB 0.284 32.090 31.700 0.178 0.000 0.979 4 P HA 0.212 nan 4.420 nan 0.000 0.274 4 P C -0.029 177.347 177.300 0.128 0.000 1.237 4 P CA -0.294 62.864 63.100 0.098 0.000 0.793 4 P CB 0.807 32.559 31.700 0.087 0.000 0.977 5 R N 1.035 121.547 120.500 0.020 0.000 2.640 5 R HA 0.301 4.641 4.340 0.000 0.000 0.270 5 R C 0.109 176.423 176.300 0.023 0.000 1.024 5 R CA 0.692 56.741 56.100 -0.085 0.000 1.085 5 R CB -0.282 29.965 30.300 -0.089 0.000 0.963 5 R HN 0.545 nan 8.270 nan 0.000 0.426 6 F N -2.212 117.709 119.950 -0.048 0.000 2.713 6 F HA 0.406 4.933 4.527 -0.000 0.000 0.311 6 F C -1.082 174.676 175.800 -0.070 0.000 1.141 6 F CA -1.395 56.560 58.000 -0.074 0.000 0.939 6 F CB 1.186 40.173 39.000 -0.021 0.000 1.325 6 F HN 0.302 nan 8.300 nan 0.000 0.453 7 E N 0.951 121.252 120.200 0.168 0.000 2.231 7 E HA 0.262 4.612 4.350 0.000 0.000 0.277 7 E C -1.991 174.790 176.600 0.301 0.000 0.999 7 E CA -0.890 55.570 56.400 0.099 0.000 0.827 7 E CB 2.248 31.965 29.700 0.029 0.000 1.101 7 E HN 0.669 nan 8.360 nan 0.000 0.393 8 Y N 3.248 123.526 120.300 -0.036 0.000 2.331 8 Y HA 0.227 4.777 4.550 -0.000 0.000 0.338 8 Y C -0.863 174.875 175.900 -0.269 0.000 0.992 8 Y CA -0.504 57.610 58.100 0.023 0.000 1.121 8 Y CB 0.812 39.346 38.460 0.123 0.000 1.184 8 Y HN 0.482 nan 8.280 nan 0.000 0.469 9 H N 4.585 123.464 119.070 -0.318 0.000 2.589 9 H HA 0.686 5.242 4.556 0.000 0.000 0.351 9 H C -1.083 173.943 175.328 -0.504 0.000 1.074 9 H CA -0.731 55.148 56.048 -0.283 0.000 1.203 9 H CB 2.060 31.764 29.762 -0.097 0.000 1.558 9 H HN 0.741 nan 8.280 nan 0.000 0.522 10 A N 4.565 127.226 122.820 -0.264 0.000 3.297 10 A HA 0.284 4.604 4.320 0.000 0.000 0.304 10 A C -2.489 175.056 177.584 -0.066 0.000 0.963 10 A CA -1.341 50.566 52.037 -0.216 0.000 0.935 10 A CB -0.009 18.865 19.000 -0.210 0.000 1.093 10 A HN 0.348 nan 8.150 nan 0.000 0.480 11 P HA 0.039 nan 4.420 nan 0.000 0.267 11 P C -0.039 177.254 177.300 -0.013 0.000 1.201 11 P CA 0.292 63.381 63.100 -0.018 0.000 0.775 11 P CB 0.895 32.582 31.700 -0.022 0.000 0.854 12 K N 0.016 120.414 120.400 -0.005 0.000 2.374 12 K HA 0.145 4.465 4.320 0.000 0.000 0.196 12 K C 0.671 177.269 176.600 -0.003 0.000 1.023 12 K CA 0.106 56.393 56.287 -0.001 0.000 1.103 12 K CB 0.268 32.771 32.500 0.004 0.000 0.848 12 K HN 0.563 nan 8.250 nan 0.000 0.528 13 S N -1.622 114.074 115.700 -0.007 0.000 2.564 13 S HA 0.238 4.708 4.470 0.000 0.000 0.274 13 S C 0.920 175.514 174.600 -0.011 0.000 1.124 13 S CA -0.960 57.236 58.200 -0.007 0.000 0.869 13 S CB 1.876 65.072 63.200 -0.006 0.000 1.105 13 S HN -0.182 nan 8.310 nan 0.000 0.472 14 V N 2.365 122.273 119.914 -0.009 0.000 2.407 14 V HA -0.027 4.093 4.120 0.000 0.000 0.248 14 V C 2.706 178.793 176.094 -0.012 0.000 1.055 14 V CA 2.518 64.813 62.300 -0.010 0.000 1.049 14 V CB -1.512 30.307 31.823 -0.006 0.000 0.662 14 V HN 1.058 nan 8.190 nan 0.000 0.455 15 G N -0.743 108.051 108.800 -0.011 0.000 2.446 15 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 15 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 15 G C 1.552 176.441 174.900 -0.018 0.000 1.168 15 G CA 0.971 46.063 45.100 -0.012 0.000 0.771 15 G HN 0.559 nan 8.290 nan 0.000 0.551 16 E N 0.218 120.407 120.200 -0.019 0.000 2.208 16 E HA 0.108 4.458 4.350 0.000 0.000 0.193 16 E C 2.735 179.312 176.600 -0.038 0.000 0.988 16 E CA 0.617 57.001 56.400 -0.026 0.000 0.828 16 E CB -0.110 29.579 29.700 -0.020 0.000 0.763 16 E HN 0.363 nan 8.360 nan 0.000 0.478 17 A N 0.389 123.189 122.820 -0.033 0.000 1.898 17 A HA -0.118 4.202 4.320 0.000 0.000 0.216 17 A C 2.343 179.900 177.584 -0.045 0.000 1.181 17 A CA 1.144 53.156 52.037 -0.041 0.000 0.620 17 A CB -0.598 18.385 19.000 -0.028 0.000 0.819 17 A HN 0.196 nan 8.150 nan 0.000 0.442 18 V N -0.048 119.847 119.914 -0.032 0.000 2.343 18 V HA -0.260 3.860 4.120 0.000 0.000 0.247 18 V C 3.054 179.124 176.094 -0.040 0.000 1.051 18 V CA 1.949 64.232 62.300 -0.029 0.000 1.036 18 V CB -1.175 30.637 31.823 -0.017 0.000 0.654 18 V HN 0.617 nan 8.190 nan 0.000 0.451 19 A N -0.449 122.345 122.820 -0.043 0.000 1.902 19 A HA -0.161 4.159 4.320 0.000 0.000 0.217 19 A C 2.214 179.751 177.584 -0.078 0.000 1.181 19 A CA 1.770 53.776 52.037 -0.050 0.000 0.623 19 A CB -0.510 18.465 19.000 -0.043 0.000 0.818 19 A HN 0.501 nan 8.150 nan 0.000 0.443 20 L N -0.709 120.454 121.223 -0.100 0.000 2.056 20 L HA -0.154 4.186 4.340 0.000 0.000 0.207 20 L C 2.520 179.291 176.870 -0.164 0.000 1.078 20 L CA 0.925 55.666 54.840 -0.166 0.000 0.749 20 L CB -0.433 41.504 42.059 -0.203 0.000 0.901 20 L HN 0.375 nan 8.230 nan 0.000 0.433 21 L N -0.692 120.466 121.223 -0.109 0.000 2.079 21 L HA -0.170 4.170 4.340 0.000 0.000 0.210 21 L C 2.590 179.413 176.870 -0.078 0.000 1.081 21 L CA 1.345 56.135 54.840 -0.084 0.000 0.752 21 L CB -1.060 40.971 42.059 -0.048 0.000 0.896 21 L HN 0.341 nan 8.230 nan 0.000 0.433 22 G N -0.052 108.705 108.800 -0.071 0.000 2.414 22 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 22 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 22 G C 1.458 176.314 174.900 -0.072 0.000 1.188 22 G CA 0.693 45.758 45.100 -0.059 0.000 0.783 22 G HN 0.562 nan 8.290 nan 0.000 0.537 23 Q N -0.068 119.675 119.800 -0.094 0.000 2.230 23 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 23 Q C 2.356 178.275 176.000 -0.136 0.000 0.963 23 Q CA 0.737 56.480 55.803 -0.101 0.000 0.866 23 Q CB -0.312 28.366 28.738 -0.100 0.000 0.931 23 Q HN 0.473 nan 8.270 nan 0.000 0.452 24 L N 0.372 121.479 121.223 -0.193 0.000 2.307 24 L HA 0.198 4.538 4.340 0.000 0.000 0.211 24 L C 1.267 178.059 176.870 -0.130 0.000 1.099 24 L CA 0.479 55.163 54.840 -0.262 0.000 0.816 24 L CB -0.496 41.301 42.059 -0.436 0.000 0.952 24 L HN 0.510 nan 8.230 nan 0.000 0.455 25 G N 0.518 109.266 108.800 -0.086 0.000 2.642 25 G HA2 -0.347 3.613 3.960 0.000 0.000 0.231 25 G HA3 -0.347 3.613 3.960 0.000 0.000 0.231 25 G C 0.703 175.593 174.900 -0.017 0.000 1.338 25 G CA 0.141 45.217 45.100 -0.040 0.000 0.883 25 G HN 0.324 nan 8.290 nan 0.000 0.570 26 S N -0.619 115.080 115.700 -0.000 0.000 2.537 26 S HA -0.015 4.455 4.470 0.000 0.000 0.240 26 S C 1.333 175.951 174.600 0.030 0.000 0.981 26 S CA 1.925 60.131 58.200 0.011 0.000 0.948 26 S CB 0.052 63.258 63.200 0.009 0.000 0.759 26 S HN 0.558 nan 8.310 nan 0.000 0.531 27 D N 1.926 122.357 120.400 0.051 0.000 2.363 27 D HA 0.359 4.999 4.640 0.000 0.000 0.220 27 D C 0.661 177.050 176.300 0.149 0.000 0.994 27 D CA 0.587 54.652 54.000 0.108 0.000 0.890 27 D CB 0.171 41.074 40.800 0.171 0.000 0.906 27 D HN 0.617 nan 8.370 nan 0.000 0.530 28 A N 0.163 123.035 122.820 0.086 0.000 2.320 28 A HA 0.623 4.944 4.320 0.000 0.000 0.334 28 A C 0.056 177.663 177.584 0.039 0.000 1.147 28 A CA -0.436 51.651 52.037 0.084 0.000 0.820 28 A CB 1.757 20.755 19.000 -0.005 0.000 1.218 28 A HN -0.209 nan 8.150 nan 0.000 0.482 29 K N 1.439 121.858 120.400 0.031 0.000 2.501 29 K HA 0.390 4.710 4.320 0.000 0.000 0.252 29 K C -1.392 175.207 176.600 -0.002 0.000 0.934 29 K CA -0.392 55.898 56.287 0.007 0.000 0.797 29 K CB 1.742 34.237 32.500 -0.010 0.000 1.270 29 K HN 0.707 nan 8.250 nan 0.000 0.431 30 L N 3.648 124.872 121.223 0.001 0.000 2.410 30 L HA 0.255 4.595 4.340 0.000 0.000 0.273 30 L C 0.497 177.365 176.870 -0.002 0.000 1.144 30 L CA -0.231 54.609 54.840 -0.001 0.000 0.863 30 L CB 0.305 42.369 42.059 0.007 0.000 1.140 30 L HN 0.310 nan 8.230 nan 0.000 0.463 31 L N 4.281 125.502 121.223 -0.003 0.000 2.264 31 L HA 0.424 4.764 4.340 0.000 0.000 0.287 31 L C 0.478 177.363 176.870 0.025 0.000 1.039 31 L CA -0.108 54.736 54.840 0.008 0.000 0.829 31 L CB 1.183 43.256 42.059 0.024 0.000 1.211 31 L HN 0.871 nan 8.230 nan 0.000 0.427 32 A N 3.664 126.499 122.820 0.024 0.000 3.669 32 A HA 0.385 4.705 4.320 0.000 0.000 0.190 32 A C 1.543 179.153 177.584 0.042 0.000 1.964 32 A CA 0.625 52.678 52.037 0.026 0.000 1.580 32 A CB -1.084 17.925 19.000 0.014 0.000 1.200 32 A HN 0.711 nan 8.150 nan 0.000 0.359 33 G N -1.697 107.125 108.800 0.037 0.000 2.534 33 G HA2 0.311 4.271 3.960 0.000 0.000 0.217 33 G HA3 0.311 4.271 3.960 0.000 0.000 0.217 33 G C 1.316 176.320 174.900 0.173 0.000 1.128 33 G CA 1.105 46.237 45.100 0.052 0.000 0.784 33 G HN 2.073 nan 8.290 nan 0.000 0.542 34 G N -0.562 108.316 108.800 0.131 0.000 2.184 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 34 G C 0.680 175.652 174.900 0.121 0.000 0.975 34 G CA 0.789 45.960 45.100 0.117 0.000 0.642 34 G HN 0.613 nan 8.290 nan 0.000 0.536 35 H N 0.148 119.204 119.070 -0.024 0.000 2.669 35 H HA 0.578 5.134 4.556 0.000 0.000 0.297 35 H C 1.810 177.122 175.328 -0.026 0.000 1.071 35 H CA 0.942 56.983 56.048 -0.011 0.000 1.182 35 H CB 0.385 30.149 29.762 0.004 0.000 1.343 35 H HN 0.342 nan 8.280 nan 0.000 0.582 36 S N -1.433 114.241 115.700 -0.043 0.000 3.364 36 S HA 0.011 4.481 4.470 0.000 0.000 0.257 36 S C 1.518 176.001 174.600 -0.196 0.000 1.098 36 S CA -0.201 57.872 58.200 -0.210 0.000 0.888 36 S CB -0.051 62.779 63.200 -0.617 0.000 0.925 36 S HN 0.211 nan 8.310 nan 0.000 0.442 37 L N 3.072 124.206 121.223 -0.150 0.000 1.994 37 L HA 0.145 4.485 4.340 0.000 0.000 0.208 37 L C 1.886 178.715 176.870 -0.069 0.000 1.071 37 L CA 1.818 56.603 54.840 -0.091 0.000 0.745 37 L CB -0.755 41.262 42.059 -0.070 0.000 0.892 37 L HN 0.324 nan 8.230 nan 0.000 0.431 38 L N -0.569 120.613 121.223 -0.068 0.000 2.017 38 L HA -0.163 4.177 4.340 0.000 0.000 0.208 38 L C -0.056 176.787 176.870 -0.044 0.000 1.073 38 L CA 1.384 56.190 54.840 -0.056 0.000 0.745 38 L CB -1.979 40.040 42.059 -0.066 0.000 0.894 38 L HN 0.245 nan 8.230 nan 0.000 0.432 39 P HA -0.179 nan 4.420 nan 0.000 0.215 39 P C 1.905 179.194 177.300 -0.019 0.000 1.153 39 P CA 1.553 64.629 63.100 -0.039 0.000 0.853 39 P CB 0.019 31.700 31.700 -0.033 0.000 0.788 40 M N -2.405 117.177 119.600 -0.029 0.000 2.175 40 M HA -0.110 4.370 4.480 0.000 0.000 0.264 40 M C 2.143 178.497 176.300 0.090 0.000 1.063 40 M CA 1.834 57.145 55.300 0.019 0.000 1.119 40 M CB -0.653 31.959 32.600 0.020 0.000 1.377 40 M HN -0.024 nan 8.290 nan 0.000 0.415 41 M N -0.275 119.353 119.600 0.047 0.000 2.175 41 M HA -0.174 4.306 4.480 0.000 0.000 0.264 41 M C 1.941 178.279 176.300 0.065 0.000 1.063 41 M CA 1.604 56.936 55.300 0.054 0.000 1.119 41 M CB -0.347 32.264 32.600 0.018 0.000 1.377 41 M HN 0.129 nan 8.290 nan 0.000 0.415 42 K N 0.427 120.855 120.400 0.047 0.000 2.209 42 K HA -0.042 4.278 4.320 0.000 0.000 0.204 42 K C 1.503 178.132 176.600 0.049 0.000 1.048 42 K CA 0.913 57.226 56.287 0.044 0.000 0.940 42 K CB -0.064 32.450 32.500 0.023 0.000 0.729 42 K HN 0.349 nan 8.250 nan 0.000 0.451 43 L N 0.213 121.473 121.223 0.061 0.000 2.592 43 L HA 0.162 4.502 4.340 0.000 0.000 0.227 43 L C 0.006 176.938 176.870 0.103 0.000 1.127 43 L CA -0.047 54.839 54.840 0.076 0.000 0.884 43 L CB -0.039 42.066 42.059 0.077 0.000 1.065 43 L HN 0.153 nan 8.230 nan 0.000 0.457 44 R N -1.411 119.147 120.500 0.097 0.000 3.641 44 R HA -0.272 4.068 4.340 0.000 0.000 0.286 44 R C 1.046 177.403 176.300 0.096 0.000 1.153 44 R CA 0.751 56.901 56.100 0.083 0.000 0.775 44 R CB -2.281 28.050 30.300 0.052 0.000 1.215 44 R HN 0.337 nan 8.270 nan 0.000 0.474 45 F N 0.048 119.993 119.950 -0.009 0.000 2.293 45 F HA 0.201 4.728 4.527 0.000 0.000 0.297 45 F C 1.000 176.784 175.800 -0.026 0.000 1.089 45 F CA 0.989 58.978 58.000 -0.017 0.000 1.377 45 F CB 0.445 39.428 39.000 -0.028 0.000 1.051 45 F HN 0.158 nan 8.300 nan 0.000 0.511 46 A N 0.526 123.427 122.820 0.136 0.000 2.371 46 A HA 0.621 4.941 4.320 0.000 0.000 0.311 46 A C -0.788 176.813 177.584 0.028 0.000 1.068 46 A CA -0.518 51.548 52.037 0.048 0.000 0.744 46 A CB 1.107 20.175 19.000 0.114 0.000 1.239 46 A HN 0.361 nan 8.150 nan 0.000 0.435 47 Q N 2.250 122.052 119.800 0.004 0.000 3.048 47 Q HA 0.238 4.578 4.340 0.000 0.000 0.337 47 Q C -2.548 173.469 176.000 0.028 0.000 0.845 47 Q CA -1.435 54.381 55.803 0.023 0.000 0.942 47 Q CB 1.409 30.159 28.738 0.019 0.000 1.454 47 Q HN 0.677 nan 8.270 nan 0.000 0.392 48 P HA 0.029 nan 4.420 nan 0.000 0.271 48 P C -0.057 177.281 177.300 0.062 0.000 1.216 48 P CA 0.123 63.242 63.100 0.032 0.000 0.776 48 P CB 1.268 32.968 31.700 0.001 0.000 0.881 49 E N 0.377 120.624 120.200 0.077 0.000 2.435 49 E HA -0.030 4.320 4.350 0.000 0.000 0.195 49 E C 0.194 176.692 176.600 -0.170 0.000 1.029 49 E CA 0.599 56.997 56.400 -0.004 0.000 0.865 49 E CB 0.051 29.739 29.700 -0.019 0.000 0.833 49 E HN 0.562 nan 8.360 nan 0.000 0.510 50 H N -0.282 118.888 119.070 0.166 0.000 2.771 50 H HA 0.376 4.932 4.556 -0.000 0.000 0.361 50 H C -0.725 174.675 175.328 0.119 0.000 1.108 50 H CA -0.556 55.629 56.048 0.228 0.000 1.201 50 H CB 1.768 31.648 29.762 0.198 0.000 1.681 50 H HN -0.073 nan 8.280 nan 0.000 0.534 51 L N 4.233 125.615 121.223 0.266 0.000 2.325 51 L HA 0.425 4.765 4.340 0.000 0.000 0.281 51 L C -0.136 176.822 176.870 0.146 0.000 1.004 51 L CA -0.643 54.240 54.840 0.071 0.000 0.823 51 L CB 1.801 43.765 42.059 -0.158 0.000 1.236 51 L HN 0.463 nan 8.230 nan 0.000 0.415 52 I N 2.846 123.449 120.570 0.056 0.000 2.310 52 I HA 0.121 4.291 4.170 0.000 0.000 0.287 52 I C -0.030 176.059 176.117 -0.047 0.000 1.073 52 I CA -0.414 60.889 61.300 0.005 0.000 1.216 52 I CB 0.923 38.908 38.000 -0.025 0.000 1.415 52 I HN 0.486 nan 8.210 nan 0.000 0.480 53 D N 7.182 127.502 120.400 -0.134 0.000 2.401 53 D HA 0.078 4.718 4.640 0.000 0.000 0.254 53 D C 0.700 176.968 176.300 -0.053 0.000 1.192 53 D CA 0.094 54.046 54.000 -0.080 0.000 0.885 53 D CB 0.950 41.669 40.800 -0.136 0.000 1.147 53 D HN 0.561 nan 8.370 nan 0.000 0.478 54 I N 0.518 121.081 120.570 -0.011 0.000 3.816 54 I HA 0.293 4.463 4.170 0.000 0.000 0.334 54 I C 0.328 176.448 176.117 0.005 0.000 1.551 54 I CA -0.575 60.720 61.300 -0.009 0.000 1.153 54 I CB -0.138 37.858 38.000 -0.008 0.000 1.197 54 I HN 0.019 nan 8.210 nan 0.000 0.439 55 N N 1.943 120.655 118.700 0.020 0.000 2.446 55 N HA 0.052 4.792 4.740 0.000 0.000 0.179 55 N C 0.889 176.413 175.510 0.024 0.000 1.054 55 N CA 0.515 53.583 53.050 0.029 0.000 0.905 55 N CB 0.109 38.629 38.487 0.055 0.000 0.973 55 N HN 0.425 nan 8.380 nan 0.000 0.448 56 R N 0.356 120.868 120.500 0.020 0.000 2.702 56 R HA 0.322 4.662 4.340 0.000 0.000 0.314 56 R C -0.531 175.774 176.300 0.007 0.000 1.152 56 R CA 0.034 56.145 56.100 0.018 0.000 1.097 56 R CB 0.174 30.488 30.300 0.024 0.000 1.343 56 R HN 0.129 nan 8.270 nan 0.000 0.575 57 I N 2.654 123.225 120.570 0.003 0.000 2.388 57 I HA 0.195 4.365 4.170 0.000 0.000 0.281 57 I C -1.398 174.717 176.117 -0.003 0.000 1.046 57 I CA -2.422 58.877 61.300 -0.002 0.000 1.187 57 I CB 1.679 39.675 38.000 -0.006 0.000 1.351 57 I HN -0.081 nan 8.210 nan 0.000 0.472 58 P HA -0.240 nan 4.420 nan 0.000 0.217 58 P C 1.065 178.360 177.300 -0.008 0.000 1.148 58 P CA 1.502 64.599 63.100 -0.005 0.000 0.828 58 P CB 0.097 31.795 31.700 -0.003 0.000 0.783 59 E N 0.039 120.235 120.200 -0.008 0.000 2.478 59 E HA -0.048 4.302 4.350 0.000 0.000 0.198 59 E C 1.643 178.236 176.600 -0.012 0.000 1.046 59 E CA 0.274 56.669 56.400 -0.009 0.000 0.870 59 E CB -0.775 28.921 29.700 -0.008 0.000 0.818 59 E HN 0.267 nan 8.360 nan 0.000 0.527 60 L N 0.552 121.768 121.223 -0.012 0.000 2.592 60 L HA 0.254 4.594 4.340 0.000 0.000 0.227 60 L C 0.835 177.693 176.870 -0.021 0.000 1.127 60 L CA -0.018 54.812 54.840 -0.016 0.000 0.884 60 L CB -0.030 42.020 42.059 -0.015 0.000 1.065 60 L HN 0.033 nan 8.230 nan 0.000 0.457 61 R N -0.508 119.981 120.500 -0.019 0.000 2.919 61 R HA 0.761 5.101 4.340 0.000 0.000 0.260 61 R C -0.387 175.900 176.300 -0.022 0.000 1.067 61 R CA -0.421 55.666 56.100 -0.021 0.000 1.003 61 R CB 1.867 32.157 30.300 -0.017 0.000 1.192 61 R HN 0.010 nan 8.270 nan 0.000 0.488 62 G N 0.802 109.587 108.800 -0.026 0.000 2.674 62 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 62 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 62 G C -1.106 173.775 174.900 -0.032 0.000 1.195 62 G CA -1.048 44.037 45.100 -0.026 0.000 0.776 62 G HN 0.433 nan 8.290 nan 0.000 0.654 63 I N 2.028 122.578 120.570 -0.033 0.000 2.468 63 I HA 0.511 4.681 4.170 0.000 0.000 0.284 63 I C 0.517 176.612 176.117 -0.036 0.000 1.038 63 I CA -0.821 60.456 61.300 -0.040 0.000 1.083 63 I CB 1.720 39.692 38.000 -0.047 0.000 1.223 63 I HN 0.873 nan 8.210 nan 0.000 0.443 64 R N 4.654 125.133 120.500 -0.035 0.000 2.950 64 R HA 0.750 5.090 4.340 0.000 0.000 0.253 64 R C -1.184 175.096 176.300 -0.034 0.000 1.168 64 R CA -0.923 55.158 56.100 -0.031 0.000 1.014 64 R CB 2.102 32.387 30.300 -0.025 0.000 1.228 64 R HN 0.366 nan 8.270 nan 0.000 0.487 65 E N 0.319 120.501 120.200 -0.030 0.000 2.241 65 E HA 0.181 4.531 4.350 0.000 0.000 0.263 65 E C -1.347 175.238 176.600 -0.025 0.000 0.882 65 E CA -0.556 55.825 56.400 -0.030 0.000 0.769 65 E CB 2.399 32.081 29.700 -0.031 0.000 1.185 65 E HN 0.493 nan 8.360 nan 0.000 0.415 66 E N 2.409 122.594 120.200 -0.025 0.000 2.751 66 E HA 0.304 4.654 4.350 0.000 0.000 0.219 66 E C 0.412 176.998 176.600 -0.022 0.000 1.060 66 E CA -0.312 56.075 56.400 -0.022 0.000 0.893 66 E CB 1.039 30.725 29.700 -0.023 0.000 1.300 66 E HN 0.860 nan 8.360 nan 0.000 0.433 67 G N 2.092 110.880 108.800 -0.020 0.000 2.536 67 G HA2 -0.411 3.549 3.960 0.000 0.000 0.277 67 G HA3 -0.411 3.549 3.960 0.000 0.000 0.277 67 G C 1.048 175.938 174.900 -0.017 0.000 1.155 67 G CA 0.330 45.419 45.100 -0.017 0.000 0.960 67 G HN 0.580 nan 8.290 nan 0.000 0.544 68 S N -0.384 115.307 115.700 -0.015 0.000 2.562 68 S HA 0.388 4.858 4.470 0.000 0.000 0.221 68 S C 0.867 175.460 174.600 -0.012 0.000 0.975 68 S CA 1.548 59.741 58.200 -0.011 0.000 0.918 68 S CB 0.132 63.328 63.200 -0.007 0.000 0.772 68 S HN 1.043 nan 8.310 nan 0.000 0.531 69 T N 2.524 117.067 114.554 -0.018 0.000 2.794 69 T HA 0.554 4.904 4.350 0.000 0.000 0.280 69 T C -0.548 174.136 174.700 -0.027 0.000 0.987 69 T CA -0.508 61.581 62.100 -0.019 0.000 0.993 69 T CB 1.724 70.578 68.868 -0.023 0.000 0.939 69 T HN 0.064 nan 8.240 nan 0.000 0.449 70 V N 4.181 124.076 119.914 -0.032 0.000 2.407 70 V HA 0.354 4.474 4.120 0.000 0.000 0.278 70 V C -0.028 176.046 176.094 -0.034 0.000 1.037 70 V CA -0.638 61.635 62.300 -0.045 0.000 0.900 70 V CB 1.363 33.142 31.823 -0.075 0.000 0.983 70 V HN 0.689 nan 8.190 nan 0.000 0.459 71 V N 6.994 126.889 119.914 -0.032 0.000 2.334 71 V HA 0.491 4.611 4.120 0.000 0.000 0.281 71 V C -0.159 175.917 176.094 -0.031 0.000 1.016 71 V CA -0.326 61.960 62.300 -0.024 0.000 0.832 71 V CB 1.304 33.115 31.823 -0.020 0.000 0.999 71 V HN 0.672 nan 8.190 nan 0.000 0.439 72 I N 3.755 124.306 120.570 -0.031 0.000 2.377 72 I HA 0.557 4.727 4.170 0.000 0.000 0.293 72 I C 1.084 177.177 176.117 -0.040 0.000 0.987 72 I CA -0.372 60.902 61.300 -0.044 0.000 1.185 72 I CB 1.698 39.661 38.000 -0.061 0.000 1.341 72 I HN 0.674 nan 8.210 nan 0.000 0.455 73 G N 3.448 112.224 108.800 -0.041 0.000 2.441 73 G HA2 0.326 4.286 3.960 0.000 0.000 0.243 73 G HA3 0.326 4.286 3.960 0.000 0.000 0.243 73 G C 0.974 175.841 174.900 -0.055 0.000 1.281 73 G CA 0.055 45.132 45.100 -0.039 0.000 0.854 73 G HN 0.881 nan 8.290 nan 0.000 0.560 74 A N 3.043 125.829 122.820 -0.056 0.000 1.986 74 A HA -0.103 4.217 4.320 0.000 0.000 0.220 74 A C 2.154 179.699 177.584 -0.066 0.000 1.171 74 A CA 1.299 53.290 52.037 -0.077 0.000 0.640 74 A CB -0.187 18.772 19.000 -0.069 0.000 0.811 74 A HN 0.530 nan 8.150 nan 0.000 0.451 75 M N 0.652 120.224 119.600 -0.046 0.000 2.628 75 M HA 0.041 4.521 4.480 0.000 0.000 0.232 75 M C 0.131 176.407 176.300 -0.040 0.000 1.128 75 M CA 0.406 55.684 55.300 -0.036 0.000 1.040 75 M CB -1.332 31.255 32.600 -0.022 0.000 1.608 75 M HN 0.164 nan 8.290 nan 0.000 0.507 76 T N 1.199 115.722 114.554 -0.052 0.000 2.793 76 T HA 0.140 4.490 4.350 0.000 0.000 0.289 76 T C 0.456 175.125 174.700 -0.051 0.000 0.956 76 T CA -0.028 62.041 62.100 -0.052 0.000 1.177 76 T CB 0.985 69.816 68.868 -0.062 0.000 0.897 76 T HN -0.048 nan 8.240 nan 0.000 0.533 77 V N 3.874 123.763 119.914 -0.042 0.000 2.740 77 V HA 0.019 4.139 4.120 0.000 0.000 0.303 77 V C 1.765 177.839 176.094 -0.033 0.000 1.054 77 V CA 0.084 62.358 62.300 -0.043 0.000 1.106 77 V CB 1.182 32.977 31.823 -0.045 0.000 0.957 77 V HN 0.913 nan 8.190 nan 0.000 0.486 78 E N 3.651 123.837 120.200 -0.023 0.000 2.086 78 E HA -0.236 4.114 4.350 0.000 0.000 0.200 78 E C 1.810 178.403 176.600 -0.011 0.000 1.012 78 E CA 2.530 58.933 56.400 0.005 0.000 0.812 78 E CB -0.266 29.434 29.700 -0.000 0.000 0.743 78 E HN 0.821 nan 8.360 nan 0.000 0.453 79 N N -0.398 118.284 118.700 -0.030 0.000 2.223 79 N HA -0.133 4.607 4.740 0.000 0.000 0.185 79 N C 0.992 176.486 175.510 -0.028 0.000 1.016 79 N CA 0.923 53.955 53.050 -0.029 0.000 0.863 79 N CB 0.006 38.473 38.487 -0.033 0.000 0.983 79 N HN 0.144 nan 8.380 nan 0.000 0.429 80 D N 0.434 120.816 120.400 -0.030 0.000 2.219 80 D HA -0.074 4.566 4.640 0.000 0.000 0.205 80 D C 1.765 178.044 176.300 -0.036 0.000 0.970 80 D CA 0.355 54.336 54.000 -0.032 0.000 0.851 80 D CB -0.053 40.727 40.800 -0.033 0.000 0.943 80 D HN 0.139 nan 8.370 nan 0.000 0.488 81 L N 0.593 121.796 121.223 -0.033 0.000 2.027 81 L HA -0.077 4.263 4.340 0.000 0.000 0.206 81 L C 2.217 179.059 176.870 -0.048 0.000 1.074 81 L CA 1.143 55.959 54.840 -0.039 0.000 0.745 81 L CB -0.377 41.675 42.059 -0.012 0.000 0.898 81 L HN 0.034 nan 8.230 nan 0.000 0.433 82 I N -1.106 119.442 120.570 -0.037 0.000 2.179 82 I HA -0.294 3.876 4.170 0.000 0.000 0.242 82 I C 2.231 178.325 176.117 -0.038 0.000 1.088 82 I CA 1.649 62.926 61.300 -0.038 0.000 1.357 82 I CB -0.540 37.445 38.000 -0.026 0.000 1.051 82 I HN 0.389 nan 8.210 nan 0.000 0.409 83 S N -0.655 115.025 115.700 -0.033 0.000 2.603 83 S HA 0.028 4.498 4.470 0.000 0.000 0.220 83 S C 1.084 175.662 174.600 -0.036 0.000 0.967 83 S CA -0.291 57.891 58.200 -0.030 0.000 0.920 83 S CB -0.276 62.910 63.200 -0.024 0.000 0.773 83 S HN 0.285 nan 8.310 nan 0.000 0.529 84 S N 3.799 119.472 115.700 -0.046 0.000 2.443 84 S HA 0.250 4.720 4.470 0.000 0.000 0.284 84 S C -1.095 173.471 174.600 -0.057 0.000 1.206 84 S CA -1.448 56.721 58.200 -0.052 0.000 1.074 84 S CB 0.788 63.951 63.200 -0.062 0.000 0.963 84 S HN 0.269 nan 8.310 nan 0.000 0.501 85 P HA -0.088 nan 4.420 nan 0.000 0.222 85 P C 1.321 178.587 177.300 -0.057 0.000 1.147 85 P CA 1.013 64.087 63.100 -0.044 0.000 0.790 85 P CB 0.077 31.758 31.700 -0.032 0.000 0.780 86 I N -0.780 119.753 120.570 -0.063 0.000 2.277 86 I HA -0.138 4.032 4.170 0.000 0.000 0.243 86 I C 2.453 178.505 176.117 -0.109 0.000 1.094 86 I CA 1.000 62.256 61.300 -0.075 0.000 1.393 86 I CB -0.620 37.340 38.000 -0.067 0.000 1.078 86 I HN -0.210 nan 8.210 nan 0.000 0.417 87 V N 0.564 120.407 119.914 -0.118 0.000 2.427 87 V HA -0.268 3.852 4.120 0.000 0.000 0.248 87 V C 2.358 178.334 176.094 -0.197 0.000 1.051 87 V CA 1.668 63.868 62.300 -0.166 0.000 1.048 87 V CB -0.747 30.991 31.823 -0.142 0.000 0.666 87 V HN 0.467 nan 8.190 nan 0.000 0.456 88 Q N -0.205 119.510 119.800 -0.141 0.000 2.119 88 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 88 Q C 2.350 178.278 176.000 -0.121 0.000 0.972 88 Q CA 1.747 57.473 55.803 -0.128 0.000 0.847 88 Q CB -0.291 28.404 28.738 -0.072 0.000 0.903 88 Q HN 0.691 nan 8.270 nan 0.000 0.433 89 A N 0.415 123.173 122.820 -0.105 0.000 1.911 89 A HA -0.017 4.303 4.320 0.000 0.000 0.212 89 A C 1.875 179.396 177.584 -0.105 0.000 1.189 89 A CA 0.606 52.598 52.037 -0.075 0.000 0.639 89 A CB 0.174 19.144 19.000 -0.049 0.000 0.839 89 A HN 0.055 nan 8.150 nan 0.000 0.449 90 R N -1.040 119.359 120.500 -0.169 0.000 2.237 90 R HA 0.358 4.698 4.340 0.000 0.000 0.195 90 R C -0.139 175.854 176.300 -0.512 0.000 0.956 90 R CA 0.442 56.410 56.100 -0.219 0.000 1.029 90 R CB -0.161 30.044 30.300 -0.157 0.000 0.972 90 R HN 0.450 nan 8.270 nan 0.000 0.493 91 L N 1.934 122.794 121.223 -0.606 0.000 2.804 91 L HA 0.265 4.605 4.340 0.000 0.000 0.294 91 L C -1.775 174.628 176.870 -0.779 0.000 1.355 91 L CA -0.956 53.288 54.840 -0.993 0.000 0.749 91 L CB 1.907 43.586 42.059 -0.634 0.000 1.103 91 L HN -0.170 nan 8.230 nan 0.000 0.542 92 P HA -0.239 nan 4.420 nan 0.000 0.221 92 P C 1.537 178.166 177.300 -1.119 0.000 1.141 92 P CA 1.196 63.858 63.100 -0.730 0.000 0.794 92 P CB 0.713 32.079 31.700 -0.556 0.000 0.764 93 L N -0.844 119.725 121.223 -1.089 0.000 2.056 93 L HA -0.087 4.253 4.340 0.000 0.000 0.207 93 L C 2.495 179.161 176.870 -0.342 0.000 1.078 93 L CA 1.350 55.775 54.840 -0.692 0.000 0.749 93 L CB -0.539 41.498 42.059 -0.036 0.000 0.901 93 L HN -0.049 nan 8.230 nan 0.000 0.433 94 L N -0.598 120.443 121.223 -0.304 0.000 2.156 94 L HA -0.090 4.250 4.340 0.000 0.000 0.208 94 L C 2.809 179.592 176.870 -0.145 0.000 1.095 94 L CA 0.828 55.572 54.840 -0.159 0.000 0.770 94 L CB -0.733 41.259 42.059 -0.110 0.000 0.914 94 L HN 0.244 nan 8.230 nan 0.000 0.439 95 A N -0.221 122.469 122.820 -0.215 0.000 1.898 95 A HA -0.154 4.166 4.320 0.000 0.000 0.216 95 A C 2.245 179.767 177.584 -0.103 0.000 1.181 95 A CA 1.343 53.289 52.037 -0.150 0.000 0.620 95 A CB -0.202 18.695 19.000 -0.172 0.000 0.819 95 A HN 0.304 nan 8.150 nan 0.000 0.442 96 E N -0.418 119.704 120.200 -0.129 0.000 2.122 96 E HA 0.057 4.407 4.350 0.000 0.000 0.190 96 E C 2.326 178.957 176.600 0.051 0.000 0.977 96 E CA 0.988 57.388 56.400 -0.001 0.000 0.820 96 E CB -0.462 29.299 29.700 0.102 0.000 0.770 96 E HN 0.526 nan 8.360 nan 0.000 0.462 97 A N 1.570 124.402 122.820 0.020 0.000 1.972 97 A HA -0.057 4.263 4.320 0.000 0.000 0.219 97 A C 2.371 179.937 177.584 -0.031 0.000 1.169 97 A CA 1.702 53.767 52.037 0.048 0.000 0.635 97 A CB -0.437 18.492 19.000 -0.118 0.000 0.810 97 A HN 0.232 nan 8.150 nan 0.000 0.446 98 A N -0.047 122.729 122.820 -0.073 0.000 2.019 98 A HA -0.150 4.170 4.320 0.000 0.000 0.219 98 A C 2.000 179.561 177.584 -0.039 0.000 1.164 98 A CA 1.677 53.669 52.037 -0.076 0.000 0.644 98 A CB -0.408 18.576 19.000 -0.026 0.000 0.805 98 A HN 0.561 nan 8.150 nan 0.000 0.449 99 K N -0.420 119.975 120.400 -0.008 0.000 2.280 99 K HA 0.009 4.329 4.320 0.000 0.000 0.202 99 K C 0.898 177.500 176.600 0.003 0.000 1.047 99 K CA 0.895 57.183 56.287 0.002 0.000 0.942 99 K CB -0.247 32.267 32.500 0.023 0.000 0.739 99 K HN 0.516 nan 8.250 nan 0.000 0.457 100 L N 1.028 122.263 121.223 0.020 0.000 2.629 100 L HA 0.214 4.554 4.340 0.000 0.000 0.230 100 L C 0.328 177.186 176.870 -0.019 0.000 1.151 100 L CA -0.128 54.727 54.840 0.026 0.000 0.924 100 L CB 0.027 42.148 42.059 0.103 0.000 1.137 100 L HN 0.043 nan 8.230 nan 0.000 0.457 101 I N 0.698 121.232 120.570 -0.060 0.000 2.312 101 I HA 0.436 4.606 4.170 0.000 0.000 0.290 101 I C 1.094 177.128 176.117 -0.139 0.000 1.008 101 I CA -0.338 60.894 61.300 -0.113 0.000 1.226 101 I CB 1.174 39.103 38.000 -0.118 0.000 1.371 101 I HN 0.232 nan 8.210 nan 0.000 0.468 102 A N 6.073 128.758 122.820 -0.225 0.000 5.584 102 A HA -0.306 4.014 4.320 0.000 0.000 0.303 102 A C -0.143 177.359 177.584 -0.137 0.000 1.923 102 A CA 1.686 53.584 52.037 -0.232 0.000 0.717 102 A CB -1.231 17.648 19.000 -0.201 0.000 1.281 102 A HN 0.932 nan 8.150 nan 0.000 0.379 103 D N -2.272 118.067 120.400 -0.101 0.000 2.566 103 D HA 0.655 5.295 4.640 0.000 0.000 0.254 103 D C -2.149 174.120 176.300 -0.051 0.000 1.090 103 D CA -0.946 53.016 54.000 -0.064 0.000 1.034 103 D CB 0.495 41.266 40.800 -0.049 0.000 1.434 103 D HN 0.145 nan 8.370 nan 0.000 0.509 104 P HA -0.216 nan 4.420 nan 0.000 0.215 104 P C 1.160 178.437 177.300 -0.037 0.000 1.163 104 P CA 1.840 64.921 63.100 -0.033 0.000 0.894 104 P CB 0.103 31.790 31.700 -0.021 0.000 0.791 105 Q N -0.832 118.953 119.800 -0.024 0.000 2.061 105 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 105 Q C 2.143 178.108 176.000 -0.058 0.000 0.984 105 Q CA 1.536 57.329 55.803 -0.016 0.000 0.846 105 Q CB -1.428 27.323 28.738 0.022 0.000 0.902 105 Q HN 0.080 nan 8.270 nan 0.000 0.421 106 V N 0.707 120.588 119.914 -0.055 0.000 2.407 106 V HA -0.242 3.878 4.120 0.000 0.000 0.248 106 V C 1.974 177.943 176.094 -0.207 0.000 1.055 106 V CA 1.789 64.004 62.300 -0.141 0.000 1.049 106 V CB -0.470 31.335 31.823 -0.030 0.000 0.662 106 V HN 0.316 nan 8.190 nan 0.000 0.455 107 R N 0.198 120.626 120.500 -0.120 0.000 2.280 107 R HA -0.038 4.302 4.340 0.000 0.000 0.207 107 R C 1.474 177.716 176.300 -0.097 0.000 1.043 107 R CA 1.030 57.072 56.100 -0.096 0.000 1.006 107 R CB -0.373 29.890 30.300 -0.062 0.000 0.885 107 R HN 0.639 nan 8.270 nan 0.000 0.467 108 N N -0.138 118.495 118.700 -0.111 0.000 2.336 108 N HA 0.050 4.790 4.740 0.000 0.000 0.189 108 N C 1.251 176.689 175.510 -0.119 0.000 1.113 108 N CA 0.003 53.000 53.050 -0.088 0.000 0.858 108 N CB 0.434 38.885 38.487 -0.061 0.000 0.970 108 N HN 0.039 nan 8.380 nan 0.000 0.471 109 R N -0.447 119.925 120.500 -0.213 0.000 2.622 109 R HA 0.153 4.493 4.340 0.000 0.000 0.180 109 R C 0.783 176.955 176.300 -0.213 0.000 0.813 109 R CA 0.080 56.027 56.100 -0.254 0.000 1.049 109 R CB -0.379 29.617 30.300 -0.507 0.000 1.438 109 R HN -0.011 nan 8.270 nan 0.000 0.636 110 G N 2.369 111.014 108.800 -0.258 0.000 2.380 110 G HA2 0.176 4.136 3.960 0.000 0.000 0.242 110 G HA3 0.176 4.136 3.960 0.000 0.000 0.242 110 G C 0.122 174.992 174.900 -0.051 0.000 1.298 110 G CA 0.214 45.248 45.100 -0.110 0.000 0.878 110 G HN 0.224 nan 8.290 nan 0.000 0.542 111 T N 0.557 115.097 114.554 -0.022 0.000 2.925 111 T HA 0.375 4.725 4.350 0.000 0.000 0.285 111 T C 1.547 176.228 174.700 -0.032 0.000 1.021 111 T CA -0.816 61.266 62.100 -0.030 0.000 1.042 111 T CB 1.749 70.596 68.868 -0.035 0.000 1.037 111 T HN 0.393 nan 8.240 nan 0.000 0.481 112 I N 1.308 121.816 120.570 -0.104 0.000 2.286 112 I HA 0.033 4.203 4.170 0.000 0.000 0.248 112 I C 2.254 178.240 176.117 -0.219 0.000 1.115 112 I CA 1.832 62.968 61.300 -0.274 0.000 1.392 112 I CB -0.706 37.023 38.000 -0.452 0.000 1.065 112 I HN 0.902 nan 8.210 nan 0.000 0.418 113 G N -0.037 108.669 108.800 -0.156 0.000 2.402 113 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 113 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 113 G C 1.586 176.446 174.900 -0.067 0.000 1.162 113 G CA 0.623 45.634 45.100 -0.149 0.000 0.777 113 G HN 0.529 nan 8.290 nan 0.000 0.539 114 G N 0.339 109.129 108.800 -0.016 0.000 2.402 114 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 114 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 114 G C 1.484 176.447 174.900 0.106 0.000 1.162 114 G CA 1.192 46.316 45.100 0.041 0.000 0.777 114 G HN 0.412 nan 8.290 nan 0.000 0.539 115 D N 0.479 120.944 120.400 0.107 0.000 2.149 115 D HA -0.093 4.547 4.640 0.000 0.000 0.198 115 D C 2.450 178.881 176.300 0.219 0.000 0.990 115 D CA 0.729 54.846 54.000 0.195 0.000 0.839 115 D CB -0.009 40.944 40.800 0.255 0.000 0.948 115 D HN 0.385 nan 8.370 nan 0.000 0.460 116 I N 0.706 121.358 120.570 0.136 0.000 2.339 116 I HA -0.141 4.029 4.170 0.000 0.000 0.245 116 I C 2.696 179.005 176.117 0.319 0.000 1.096 116 I CA 0.720 62.134 61.300 0.190 0.000 1.408 116 I CB -0.232 37.712 38.000 -0.094 0.000 1.092 116 I HN -0.064 nan 8.210 nan 0.000 0.423 117 A N 0.088 123.034 122.820 0.210 0.000 1.972 117 A HA -0.301 4.019 4.320 0.000 0.000 0.219 117 A C 2.145 179.899 177.584 0.283 0.000 1.169 117 A CA 1.840 54.033 52.037 0.259 0.000 0.635 117 A CB -0.954 18.140 19.000 0.157 0.000 0.810 117 A HN 0.491 nan 8.150 nan 0.000 0.446 118 H N -0.171 119.003 119.070 0.173 0.000 2.457 118 H HA 0.037 4.593 4.556 0.000 0.000 0.297 118 H C 1.583 177.070 175.328 0.265 0.000 1.092 118 H CA 1.182 57.338 56.048 0.179 0.000 1.309 118 H CB -0.610 29.249 29.762 0.162 0.000 1.382 118 H HN 0.598 nan 8.280 nan 0.000 0.535 119 G N 0.829 109.764 108.800 0.225 0.000 2.225 119 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 119 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 119 G C -0.159 174.728 174.900 -0.021 0.000 1.024 119 G CA 0.614 45.812 45.100 0.163 0.000 0.784 119 G HN 0.690 nan 8.290 nan 0.000 0.507 120 D N -0.183 120.186 120.400 -0.051 0.000 2.312 120 D HA 0.403 5.043 4.640 0.000 0.000 0.252 120 D C -0.404 175.822 176.300 -0.124 0.000 1.150 120 D CA -2.299 51.606 54.000 -0.159 0.000 0.870 120 D CB 1.143 41.961 40.800 0.029 0.000 1.153 120 D HN 0.088 nan 8.370 nan 0.000 0.457 121 P HA -0.033 nan 4.420 nan 0.000 0.219 121 P C 1.213 178.479 177.300 -0.058 0.000 1.146 121 P CA 1.036 64.055 63.100 -0.135 0.000 0.808 121 P CB 0.222 31.830 31.700 -0.153 0.000 0.779 122 G N -1.212 107.547 108.800 -0.068 0.000 2.471 122 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 122 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 122 G C 0.632 175.716 174.900 0.307 0.000 1.125 122 G CA 0.071 45.196 45.100 0.041 0.000 0.775 122 G HN 0.353 nan 8.290 nan 0.000 0.548 123 N N 0.586 119.431 118.700 0.241 0.000 2.508 123 N HA 0.090 4.830 4.740 0.000 0.000 0.264 123 N C 0.178 175.772 175.510 0.139 0.000 1.216 123 N CA -0.292 52.922 53.050 0.274 0.000 0.943 123 N CB 0.859 39.494 38.487 0.246 0.000 1.113 123 N HN 0.023 nan 8.380 nan 0.000 0.447 124 D N 0.356 120.803 120.400 0.078 0.000 2.216 124 D HA -0.087 4.553 4.640 0.000 0.000 0.208 124 D C 1.293 177.497 176.300 -0.161 0.000 0.960 124 D CA 1.002 54.980 54.000 -0.035 0.000 0.861 124 D CB -0.032 40.700 40.800 -0.114 0.000 0.985 124 D HN 0.551 nan 8.370 nan 0.000 0.493 125 H N 0.892 119.934 119.070 -0.047 0.000 2.353 125 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 125 H C -0.591 174.730 175.328 -0.011 0.000 1.103 125 H CA 1.196 57.219 56.048 -0.043 0.000 1.293 125 H CB -1.356 28.404 29.762 -0.003 0.000 1.372 125 H HN 0.195 nan 8.280 nan 0.000 0.501 126 P HA -0.150 nan 4.420 nan 0.000 0.215 126 P C 1.550 178.822 177.300 -0.046 0.000 1.157 126 P CA 2.158 65.124 63.100 -0.224 0.000 0.874 126 P CB -0.145 31.056 31.700 -0.831 0.000 0.790 127 A N -1.073 121.718 122.820 -0.048 0.000 1.930 127 A HA -0.147 4.173 4.320 0.000 0.000 0.217 127 A C 2.218 179.842 177.584 0.066 0.000 1.175 127 A CA 1.349 53.410 52.037 0.041 0.000 0.627 127 A CB -1.627 17.428 19.000 0.091 0.000 0.815 127 A HN 0.101 nan 8.150 nan 0.000 0.443 128 L N 0.424 121.645 121.223 -0.004 0.000 2.046 128 L HA -0.195 4.145 4.340 0.000 0.000 0.208 128 L C 3.060 180.007 176.870 0.129 0.000 1.077 128 L CA 1.648 56.490 54.840 0.003 0.000 0.747 128 L CB -0.504 41.507 42.059 -0.081 0.000 0.896 128 L HN 0.619 nan 8.230 nan 0.000 0.432 129 S N -0.115 115.710 115.700 0.209 0.000 2.382 129 S HA -0.148 4.322 4.470 0.000 0.000 0.228 129 S C 1.907 176.614 174.600 0.180 0.000 1.027 129 S CA 0.926 59.280 58.200 0.256 0.000 0.991 129 S CB -0.606 62.895 63.200 0.502 0.000 0.823 129 S HN 0.355 nan 8.310 nan 0.000 0.469 130 I N 2.161 122.853 120.570 0.203 0.000 2.163 130 I HA -0.084 4.086 4.170 0.000 0.000 0.240 130 I C 3.095 179.282 176.117 0.117 0.000 1.081 130 I CA 1.144 62.534 61.300 0.150 0.000 1.353 130 I CB -0.674 37.434 38.000 0.180 0.000 1.054 130 I HN 0.427 nan 8.210 nan 0.000 0.407 131 A N -0.210 122.689 122.820 0.133 0.000 2.019 131 A HA -0.144 4.176 4.320 0.000 0.000 0.219 131 A C 2.333 180.022 177.584 0.175 0.000 1.164 131 A CA 1.441 53.563 52.037 0.142 0.000 0.644 131 A CB -0.696 18.400 19.000 0.160 0.000 0.805 131 A HN 0.302 nan 8.150 nan 0.000 0.449 132 V N -0.399 119.626 119.914 0.185 0.000 3.608 132 V HA 0.027 4.147 4.120 0.000 0.000 0.269 132 V C 0.310 176.509 176.094 0.175 0.000 1.245 132 V CA 1.000 63.444 62.300 0.240 0.000 1.138 132 V CB -1.043 30.906 31.823 0.210 0.000 0.841 132 V HN 0.721 nan 8.190 nan 0.000 0.451 133 E N -0.373 119.889 120.200 0.102 0.000 2.416 133 E HA -0.205 4.145 4.350 0.000 0.000 0.249 133 E C 0.390 176.963 176.600 -0.044 0.000 1.124 133 E CA 0.239 56.657 56.400 0.030 0.000 0.732 133 E CB -1.526 28.238 29.700 0.106 0.000 1.286 133 E HN 0.705 nan 8.360 nan 0.000 0.394 134 A N 0.364 123.123 122.820 -0.102 0.000 2.313 134 A HA 0.524 4.844 4.320 0.000 0.000 0.261 134 A C -0.238 177.023 177.584 -0.539 0.000 1.090 134 A CA 0.115 52.059 52.037 -0.154 0.000 0.807 134 A CB 0.393 19.372 19.000 -0.035 0.000 1.055 134 A HN 0.362 nan 8.150 nan 0.000 0.492 135 H N -1.093 117.752 119.070 -0.375 0.000 2.667 135 H HA 0.550 5.106 4.556 0.000 0.000 0.353 135 H C -1.480 173.628 175.328 -0.367 0.000 1.072 135 H CA -0.204 55.561 56.048 -0.472 0.000 1.214 135 H CB 1.264 30.894 29.762 -0.220 0.000 1.600 135 H HN 0.465 nan 8.280 nan 0.000 0.527 136 F N 1.653 121.532 119.950 -0.117 0.000 2.421 136 F HA 0.429 4.956 4.527 -0.000 0.000 0.337 136 F C -0.026 175.717 175.800 -0.094 0.000 1.105 136 F CA -1.121 56.768 58.000 -0.186 0.000 1.049 136 F CB 0.919 39.647 39.000 -0.453 0.000 1.139 136 F HN 0.159 nan 8.300 nan 0.000 0.479 137 V N 5.005 124.991 119.914 0.121 0.000 2.370 137 V HA 0.445 4.565 4.120 0.000 0.000 0.279 137 V C -0.030 176.101 176.094 0.061 0.000 1.029 137 V CA -0.659 61.682 62.300 0.067 0.000 0.870 137 V CB 1.081 32.927 31.823 0.039 0.000 0.984 137 V HN 0.534 nan 8.190 nan 0.000 0.451 138 L N 3.948 125.211 121.223 0.067 0.000 2.334 138 L HA 0.734 5.074 4.340 0.000 0.000 0.273 138 L C -0.220 176.677 176.870 0.045 0.000 1.013 138 L CA -0.592 54.288 54.840 0.066 0.000 0.816 138 L CB 2.056 44.179 42.059 0.106 0.000 1.278 138 L HN 0.607 nan 8.230 nan 0.000 0.431 139 E N 0.709 120.930 120.200 0.034 0.000 2.191 139 E HA 0.633 4.983 4.350 0.000 0.000 0.263 139 E C -0.846 175.766 176.600 0.019 0.000 0.881 139 E CA -0.438 55.975 56.400 0.022 0.000 0.757 139 E CB 2.057 31.764 29.700 0.012 0.000 1.147 139 E HN 0.779 nan 8.360 nan 0.000 0.414 140 G N 2.810 111.620 108.800 0.017 0.000 3.108 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.268 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.268 140 G C -1.938 172.964 174.900 0.004 0.000 1.361 140 G CA -1.095 44.011 45.100 0.011 0.000 1.047 140 G HN 0.456 nan 8.290 nan 0.000 0.540 141 P HA -0.075 nan 4.420 nan 0.000 0.222 141 P C 0.492 177.791 177.300 -0.002 0.000 1.147 141 P CA 0.921 64.018 63.100 -0.004 0.000 0.790 141 P CB 0.189 31.885 31.700 -0.008 0.000 0.780 142 N N -0.270 118.431 118.700 0.002 0.000 2.279 142 N HA 0.300 5.040 4.740 0.000 0.000 0.226 142 N C 0.782 176.295 175.510 0.004 0.000 1.126 142 N CA 0.085 53.137 53.050 0.003 0.000 0.846 142 N CB 0.438 38.927 38.487 0.004 0.000 1.050 142 N HN 0.134 nan 8.380 nan 0.000 0.502 143 G N 0.874 109.677 108.800 0.004 0.000 2.512 143 G HA2 -0.211 3.749 3.960 0.000 0.000 0.210 143 G HA3 -0.211 3.749 3.960 0.000 0.000 0.210 143 G C -0.878 174.028 174.900 0.010 0.000 1.295 143 G CA -0.861 44.242 45.100 0.005 0.000 0.934 143 G HN 0.194 nan 8.290 nan 0.000 0.554 144 R N 0.087 120.593 120.500 0.010 0.000 2.782 144 R HA 0.825 5.165 4.340 0.000 0.000 0.258 144 R C 0.482 176.794 176.300 0.019 0.000 1.055 144 R CA -0.497 55.612 56.100 0.016 0.000 1.065 144 R CB 1.639 31.946 30.300 0.012 0.000 1.172 144 R HN 0.969 nan 8.270 nan 0.000 0.510 145 R N -0.862 119.655 120.500 0.028 0.000 2.629 145 R HA 0.363 4.703 4.340 0.000 0.000 0.266 145 R C -1.698 174.628 176.300 0.042 0.000 1.051 145 R CA -0.821 55.299 56.100 0.032 0.000 0.895 145 R CB 1.701 32.025 30.300 0.041 0.000 1.246 145 R HN 0.421 nan 8.270 nan 0.000 0.459 146 T N 2.302 116.877 114.554 0.035 0.000 2.791 146 T HA 0.411 4.761 4.350 0.000 0.000 0.288 146 T C -0.310 174.429 174.700 0.064 0.000 0.999 146 T CA -0.626 61.499 62.100 0.042 0.000 0.952 146 T CB 1.227 70.099 68.868 0.006 0.000 0.938 146 T HN 0.493 nan 8.240 nan 0.000 0.444 147 V N 2.515 122.465 119.914 0.060 0.000 2.581 147 V HA 0.819 4.939 4.120 0.000 0.000 0.303 147 V C -2.676 173.341 176.094 -0.128 0.000 1.041 147 V CA -3.006 59.319 62.300 0.042 0.000 0.907 147 V CB 1.602 33.506 31.823 0.135 0.000 0.994 147 V HN 0.525 nan 8.190 nan 0.000 0.442 148 P HA 0.293 nan 4.420 nan 0.000 0.277 148 P C 0.653 177.598 177.300 -0.591 0.000 1.240 148 P CA 0.060 62.827 63.100 -0.556 0.000 0.798 148 P CB 1.841 33.312 31.700 -0.381 0.000 0.979 149 A N 2.173 124.489 122.820 -0.839 0.000 1.908 149 A HA -0.164 4.156 4.320 0.000 0.000 0.218 149 A C 1.134 178.643 177.584 -0.126 0.000 1.181 149 A CA 1.504 53.193 52.037 -0.581 0.000 0.627 149 A CB -1.280 17.514 19.000 -0.343 0.000 0.818 149 A HN 0.578 nan 8.150 nan 0.000 0.445 150 D N -0.784 119.553 120.400 -0.105 0.000 2.349 150 D HA 0.378 5.018 4.640 0.000 0.000 0.266 150 D C 1.032 177.335 176.300 0.004 0.000 1.293 150 D CA 1.375 55.386 54.000 0.017 0.000 0.926 150 D CB -0.045 40.752 40.800 -0.006 0.000 1.090 150 D HN 0.634 nan 8.370 nan 0.000 0.502 151 G N 3.446 112.280 108.800 0.058 0.000 2.184 151 G HA2 -0.321 3.639 3.960 0.000 0.000 0.206 151 G HA3 -0.321 3.639 3.960 0.000 0.000 0.206 151 G C 0.737 175.631 174.900 -0.010 0.000 0.995 151 G CA 0.127 45.246 45.100 0.031 0.000 0.651 151 G HN 0.512 nan 8.290 nan 0.000 0.511 152 F N 1.173 120.943 119.950 -0.301 0.000 2.367 152 F HA 0.488 5.015 4.527 0.000 0.000 0.298 152 F C 0.680 176.179 175.800 -0.502 0.000 1.094 152 F CA -0.120 57.610 58.000 -0.450 0.000 1.409 152 F CB 0.104 38.761 39.000 -0.572 0.000 1.064 152 F HN 0.021 nan 8.300 nan 0.000 0.528 153 F N 1.543 121.553 119.950 0.100 0.000 2.391 153 F HA 0.325 4.852 4.527 -0.000 0.000 0.359 153 F C 0.507 176.284 175.800 -0.039 0.000 1.122 153 F CA -0.681 57.317 58.000 -0.003 0.000 1.120 153 F CB 0.642 39.703 39.000 0.102 0.000 1.142 153 F HN -0.221 nan 8.300 nan 0.000 0.483 154 L N 2.193 123.434 121.223 0.032 0.000 2.638 154 L HA 0.571 4.911 4.340 0.000 0.000 0.232 154 L C 0.942 177.819 176.870 0.012 0.000 1.099 154 L CA -0.051 54.791 54.840 0.004 0.000 0.883 154 L CB 0.057 42.085 42.059 -0.052 0.000 1.136 154 L HN 0.786 nan 8.230 nan 0.000 0.492 155 G N -0.773 108.038 108.800 0.017 0.000 2.349 155 G HA2 0.194 4.154 3.960 0.000 0.000 0.294 155 G HA3 0.194 4.154 3.960 0.000 0.000 0.294 155 G C -1.137 173.726 174.900 -0.061 0.000 1.380 155 G CA -0.644 44.445 45.100 -0.019 0.000 0.811 155 G HN -0.277 nan 8.290 nan 0.000 0.519 156 T N 1.543 116.011 114.554 -0.143 0.000 2.765 156 T HA 0.318 4.668 4.350 0.000 0.000 0.284 156 T C -0.104 174.412 174.700 -0.307 0.000 0.946 156 T CA 1.205 63.091 62.100 -0.356 0.000 1.185 156 T CB -0.487 68.101 68.868 -0.466 0.000 0.887 156 T HN 0.924 nan 8.240 nan 0.000 0.532 157 Y N -0.282 119.957 120.300 -0.102 0.000 4.569 157 Y HA -0.204 4.346 4.550 -0.000 0.000 0.237 157 Y C 0.301 176.171 175.900 -0.051 0.000 1.090 157 Y CA -0.169 57.853 58.100 -0.129 0.000 2.052 157 Y CB -2.774 35.619 38.460 -0.112 0.000 1.621 157 Y HN 0.629 nan 8.280 nan 0.000 0.682 158 M N 0.156 119.797 119.600 0.067 0.000 2.326 158 M HA 0.633 5.113 4.480 0.000 0.000 0.306 158 M C 0.212 176.480 176.300 -0.054 0.000 1.054 158 M CA -0.113 55.196 55.300 0.015 0.000 0.922 158 M CB 2.659 35.260 32.600 0.001 0.000 1.632 158 M HN 0.218 nan 8.290 nan 0.000 0.436 159 T N -1.112 113.334 114.554 -0.181 0.000 2.838 159 T HA 0.483 4.833 4.350 0.000 0.000 0.292 159 T C 0.233 174.589 174.700 -0.573 0.000 1.113 159 T CA -0.908 60.863 62.100 -0.548 0.000 1.008 159 T CB 1.090 69.431 68.868 -0.877 0.000 1.259 159 T HN 0.432 nan 8.240 nan 0.000 0.520 160 L N -0.027 120.636 121.223 -0.934 0.000 2.353 160 L HA 0.298 4.638 4.340 0.000 0.000 0.220 160 L C 0.873 177.647 176.870 -0.161 0.000 1.133 160 L CA 0.818 55.410 54.840 -0.412 0.000 0.798 160 L CB -1.210 40.721 42.059 -0.214 0.000 0.922 160 L HN 0.668 nan 8.230 nan 0.000 0.445 161 L N 0.796 121.914 121.223 -0.174 0.000 2.477 161 L HA 0.073 4.413 4.340 0.000 0.000 0.272 161 L C 0.668 177.543 176.870 0.009 0.000 1.157 161 L CA 0.381 55.256 54.840 0.058 0.000 0.889 161 L CB -0.014 42.137 42.059 0.153 0.000 1.158 161 L HN 0.126 nan 8.230 nan 0.000 0.473 162 E N 3.841 124.059 120.200 0.030 0.000 2.342 162 E HA 0.059 4.409 4.350 0.000 0.000 0.257 162 E C 0.591 177.202 176.600 0.017 0.000 1.150 162 E CA -0.300 56.108 56.400 0.014 0.000 0.926 162 E CB 0.553 30.262 29.700 0.015 0.000 1.074 162 E HN 0.602 nan 8.360 nan 0.000 0.449 163 E N 0.588 120.794 120.200 0.009 0.000 2.333 163 E HA -0.166 4.184 4.350 0.000 0.000 0.198 163 E C 0.602 177.204 176.600 0.003 0.000 1.007 163 E CA 0.740 57.144 56.400 0.008 0.000 0.845 163 E CB 0.044 29.745 29.700 0.003 0.000 0.766 163 E HN 0.323 nan 8.360 nan 0.000 0.507 164 N N 0.324 119.026 118.700 0.003 0.000 2.275 164 N HA 0.068 4.808 4.740 0.000 0.000 0.236 164 N C -0.353 175.160 175.510 0.005 0.000 1.154 164 N CA -0.006 53.042 53.050 -0.003 0.000 0.866 164 N CB 0.325 38.807 38.487 -0.009 0.000 1.093 164 N HN 0.004 nan 8.380 nan 0.000 0.515 165 E N -0.551 119.660 120.200 0.018 0.000 2.264 165 E HA 0.640 4.990 4.350 0.000 0.000 0.260 165 E C -1.059 175.559 176.600 0.030 0.000 0.961 165 E CA -1.191 55.227 56.400 0.029 0.000 0.834 165 E CB 2.546 32.276 29.700 0.050 0.000 1.230 165 E HN -0.141 nan 8.360 nan 0.000 0.412 166 V N 1.808 121.741 119.914 0.031 0.000 2.668 166 V HA 0.207 4.327 4.120 0.000 0.000 0.304 166 V C -0.515 175.595 176.094 0.026 0.000 1.071 166 V CA -0.658 61.656 62.300 0.024 0.000 0.894 166 V CB 1.778 33.606 31.823 0.008 0.000 1.008 166 V HN 0.697 nan 8.190 nan 0.000 0.425 167 M N 4.485 124.097 119.600 0.019 0.000 2.220 167 M HA 0.224 4.704 4.480 0.000 0.000 0.343 167 M C 0.457 176.748 176.300 -0.014 0.000 1.470 167 M CA 0.190 55.487 55.300 -0.004 0.000 1.161 167 M CB 1.096 33.657 32.600 -0.065 0.000 1.737 167 M HN 0.613 nan 8.290 nan 0.000 0.464 168 V N 4.354 124.267 119.914 -0.002 0.000 2.331 168 V HA -0.040 4.080 4.120 0.000 0.000 0.242 168 V C 0.811 176.898 176.094 -0.013 0.000 1.034 168 V CA 1.530 63.827 62.300 -0.005 0.000 1.027 168 V CB -0.546 31.279 31.823 0.003 0.000 0.667 168 V HN 0.937 nan 8.190 nan 0.000 0.457 169 E N -0.736 119.463 120.200 -0.002 0.000 2.454 169 E HA 0.560 4.910 4.350 0.000 0.000 0.279 169 E C -1.576 175.046 176.600 0.036 0.000 1.029 169 E CA -0.885 55.514 56.400 -0.001 0.000 0.831 169 E CB 2.184 31.884 29.700 -0.000 0.000 1.405 169 E HN 0.162 nan 8.360 nan 0.000 0.463 170 I N 1.312 121.906 120.570 0.040 0.000 2.411 170 I HA 0.401 4.571 4.170 0.000 0.000 0.284 170 I C -0.337 175.821 176.117 0.068 0.000 1.012 170 I CA -0.796 60.575 61.300 0.118 0.000 1.119 170 I CB 1.487 39.546 38.000 0.100 0.000 1.261 170 I HN 0.273 nan 8.210 nan 0.000 0.448 171 R N 4.996 125.540 120.500 0.073 0.000 2.368 171 R HA 0.759 5.099 4.340 0.000 0.000 0.302 171 R C -0.881 175.452 176.300 0.054 0.000 1.002 171 R CA -0.801 55.322 56.100 0.040 0.000 0.929 171 R CB 2.588 32.900 30.300 0.020 0.000 1.073 171 R HN 0.421 nan 8.270 nan 0.000 0.464 172 V N 3.578 123.512 119.914 0.032 0.000 2.817 172 V HA 0.375 4.495 4.120 0.000 0.000 0.303 172 V C -2.586 173.526 176.094 0.030 0.000 1.151 172 V CA -2.267 60.060 62.300 0.045 0.000 0.929 172 V CB 2.606 34.446 31.823 0.027 0.000 1.030 172 V HN 0.657 nan 8.190 nan 0.000 0.427 173 P HA 0.267 nan 4.420 nan 0.000 0.271 173 P C -0.120 177.220 177.300 0.068 0.000 1.220 173 P CA 0.247 63.380 63.100 0.055 0.000 0.768 173 P CB 1.179 32.922 31.700 0.072 0.000 0.848 174 A N 4.699 127.538 122.820 0.031 0.000 2.483 174 A HA 0.246 4.566 4.320 0.000 0.000 0.238 174 A C 0.205 177.894 177.584 0.173 0.000 1.070 174 A CA -0.180 51.865 52.037 0.015 0.000 0.770 174 A CB -0.471 18.523 19.000 -0.010 0.000 1.008 174 A HN 0.379 nan 8.150 nan 0.000 0.497 175 F N 0.861 120.796 119.950 -0.024 0.000 2.529 175 F HA 0.361 4.888 4.527 -0.000 0.000 0.365 175 F C 1.222 177.014 175.800 -0.013 0.000 1.102 175 F CA -0.297 57.697 58.000 -0.010 0.000 1.271 175 F CB -0.047 38.960 39.000 0.011 0.000 1.120 175 F HN 0.720 nan 8.300 nan 0.000 0.579 176 A N 2.874 125.776 122.820 0.137 0.000 2.386 176 A HA 0.561 4.881 4.320 0.000 0.000 0.246 176 A C 0.143 177.767 177.584 0.067 0.000 1.089 176 A CA -0.155 51.914 52.037 0.053 0.000 0.790 176 A CB -0.126 18.864 19.000 -0.016 0.000 1.042 176 A HN 0.943 nan 8.150 nan 0.000 0.497 177 A N -0.215 122.629 122.820 0.040 0.000 2.511 177 A HA 0.491 4.811 4.320 0.000 0.000 0.242 177 A C 1.499 179.092 177.584 0.015 0.000 1.069 177 A CA 0.673 52.733 52.037 0.038 0.000 0.763 177 A CB -0.829 18.182 19.000 0.019 0.000 1.001 177 A HN 2.757 nan 8.150 nan 0.000 0.498 178 G N 2.075 110.889 108.800 0.022 0.000 2.143 178 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 178 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 178 G C 0.351 175.226 174.900 -0.042 0.000 0.991 178 G CA 0.468 45.555 45.100 -0.022 0.000 0.689 178 G HN 1.157 nan 8.290 nan 0.000 0.522 179 T N 0.932 115.489 114.554 0.004 0.000 2.851 179 T HA 0.541 4.891 4.350 0.000 0.000 0.298 179 T C 0.949 175.646 174.700 -0.005 0.000 0.977 179 T CA 0.502 62.566 62.100 -0.060 0.000 1.126 179 T CB 1.636 70.389 68.868 -0.191 0.000 0.916 179 T HN 0.992 nan 8.240 nan 0.000 0.529 180 G N 2.922 111.670 108.800 -0.087 0.000 2.389 180 G HA2 0.652 4.612 3.960 0.000 0.000 0.317 180 G HA3 0.652 4.612 3.960 0.000 0.000 0.317 180 G C -0.854 174.035 174.900 -0.017 0.000 1.137 180 G CA -0.877 44.145 45.100 -0.130 0.000 0.870 180 G HN 0.788 nan 8.290 nan 0.000 0.496 181 W N -0.781 120.508 121.300 -0.018 0.000 3.025 181 W HA 0.762 5.422 4.660 -0.000 0.000 0.343 181 W C -0.810 175.769 176.519 0.099 0.000 1.246 181 W CA -1.243 56.129 57.345 0.045 0.000 1.178 181 W CB 1.288 30.844 29.460 0.159 0.000 1.463 181 W HN 1.328 nan 8.180 nan 0.000 0.578 182 A N 1.281 124.376 122.820 0.457 0.000 2.586 182 A HA 0.579 4.899 4.320 0.000 0.000 0.296 182 A C -2.965 174.882 177.584 0.437 0.000 1.040 182 A CA -0.619 51.620 52.037 0.336 0.000 0.701 182 A CB 1.546 20.591 19.000 0.075 0.000 1.277 182 A HN 0.949 nan 8.150 nan 0.000 0.413 183 Y N 1.552 121.995 120.300 0.237 0.000 2.322 183 Y HA 0.555 5.105 4.550 -0.000 0.000 0.324 183 Y C -0.844 175.119 175.900 0.106 0.000 1.027 183 Y CA -0.767 57.429 58.100 0.160 0.000 1.179 183 Y CB 1.568 40.122 38.460 0.156 0.000 1.136 183 Y HN 0.630 nan 8.280 nan 0.000 0.449 184 E N 5.568 125.564 120.200 -0.339 0.000 2.113 184 E HA 0.244 4.594 4.350 0.000 0.000 0.273 184 E C -1.078 175.226 176.600 -0.492 0.000 0.924 184 E CA -0.601 55.621 56.400 -0.297 0.000 0.764 184 E CB 1.830 31.446 29.700 -0.140 0.000 1.104 184 E HN 0.564 nan 8.360 nan 0.000 0.406 185 K N 4.106 124.278 120.400 -0.381 0.000 2.483 185 K HA 0.264 4.585 4.320 0.000 0.000 0.256 185 K C -0.954 175.572 176.600 -0.124 0.000 0.961 185 K CA -0.806 55.303 56.287 -0.296 0.000 0.873 185 K CB 0.791 33.145 32.500 -0.243 0.000 1.107 185 K HN 0.235 nan 8.250 nan 0.000 0.432 186 L N 5.753 126.919 121.223 -0.095 0.000 2.290 186 L HA 0.374 4.714 4.340 0.000 0.000 0.284 186 L C -0.967 175.905 176.870 0.003 0.000 1.078 186 L CA 0.475 55.291 54.840 -0.039 0.000 0.815 186 L CB 0.381 42.410 42.059 -0.051 0.000 1.162 186 L HN 0.675 nan 8.230 nan 0.000 0.435 187 K N 2.935 123.350 120.400 0.025 0.000 2.512 187 K HA 0.532 4.852 4.320 0.000 0.000 0.263 187 K C 0.066 176.699 176.600 0.056 0.000 0.966 187 K CA -0.919 55.397 56.287 0.049 0.000 0.851 187 K CB 1.577 34.096 32.500 0.032 0.000 1.395 187 K HN 0.364 nan 8.250 nan 0.000 0.440 188 R N 0.434 120.975 120.500 0.070 0.000 2.092 188 R HA -0.037 4.303 4.340 0.000 0.000 0.231 188 R C 0.023 176.347 176.300 0.040 0.000 1.119 188 R CA 1.550 57.686 56.100 0.060 0.000 0.970 188 R CB -0.215 30.126 30.300 0.068 0.000 0.864 188 R HN 0.751 nan 8.270 nan 0.000 0.440 189 K N -2.014 118.406 120.400 0.032 0.000 2.607 189 K HA 0.279 4.599 4.320 0.000 0.000 0.287 189 K C -1.242 175.356 176.600 -0.003 0.000 0.996 189 K CA -0.887 55.410 56.287 0.015 0.000 0.876 189 K CB 1.030 33.540 32.500 0.017 0.000 1.496 189 K HN -0.303 nan 8.250 nan 0.000 0.415 190 T N 0.757 115.304 114.554 -0.011 0.000 2.934 190 T HA 0.319 4.669 4.350 0.000 0.000 0.306 190 T C 1.234 175.900 174.700 -0.056 0.000 1.042 190 T CA 1.391 63.473 62.100 -0.029 0.000 1.145 190 T CB 0.429 69.284 68.868 -0.022 0.000 0.982 190 T HN 1.026 nan 8.240 nan 0.000 0.544 191 G N 2.464 111.205 108.800 -0.098 0.000 2.195 191 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 191 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 191 G C -0.053 174.681 174.900 -0.277 0.000 0.984 191 G CA 0.092 45.091 45.100 -0.169 0.000 0.633 191 G HN 0.776 nan 8.290 nan 0.000 0.525 192 D N -0.513 119.783 120.400 -0.172 0.000 2.340 192 D HA 0.484 5.124 4.640 0.000 0.000 0.251 192 D C 0.719 176.947 176.300 -0.120 0.000 1.080 192 D CA -0.715 53.212 54.000 -0.122 0.000 0.971 192 D CB 0.391 41.225 40.800 0.056 0.000 1.137 192 D HN 0.176 nan 8.370 nan 0.000 0.475 193 W N 0.976 122.297 121.300 0.035 0.000 2.184 193 W HA 0.446 5.106 4.660 0.000 0.000 0.338 193 W C 0.456 176.993 176.519 0.030 0.000 1.257 193 W CA -0.961 56.407 57.345 0.038 0.000 1.243 193 W CB 0.458 29.941 29.460 0.039 0.000 1.122 193 W HN 0.347 nan 8.180 nan 0.000 0.585 194 A N 1.441 124.407 122.820 0.243 0.000 2.445 194 A HA 0.212 4.532 4.320 0.000 0.000 0.242 194 A C 1.006 178.656 177.584 0.110 0.000 1.075 194 A CA 0.295 52.410 52.037 0.129 0.000 0.777 194 A CB 0.355 19.406 19.000 0.084 0.000 1.013 194 A HN 0.665 nan 8.150 nan 0.000 0.493 195 T N 0.712 115.306 114.554 0.066 0.000 2.978 195 T HA 0.409 4.759 4.350 0.000 0.000 0.262 195 T C 0.621 175.315 174.700 -0.010 0.000 1.063 195 T CA 1.425 63.556 62.100 0.052 0.000 1.140 195 T CB -0.069 68.845 68.868 0.077 0.000 0.886 195 T HN 1.416 nan 8.240 nan 0.000 0.470 196 A N -0.084 122.715 122.820 -0.034 0.000 2.582 196 A HA 0.682 5.002 4.320 0.000 0.000 0.297 196 A C -0.564 176.973 177.584 -0.079 0.000 1.059 196 A CA -0.330 51.669 52.037 -0.064 0.000 0.705 196 A CB 1.104 20.030 19.000 -0.124 0.000 1.279 196 A HN 0.351 nan 8.150 nan 0.000 0.404 197 G N -0.811 107.948 108.800 -0.068 0.000 2.733 197 G HA2 0.644 4.604 3.960 0.000 0.000 0.297 197 G HA3 0.644 4.604 3.960 0.000 0.000 0.297 197 G C -1.347 173.513 174.900 -0.068 0.000 1.422 197 G CA 0.050 45.057 45.100 -0.154 0.000 0.942 197 G HN 1.952 nan 8.290 nan 0.000 0.510 198 C N 1.396 120.612 119.300 -0.140 0.000 2.481 198 C HA 0.862 5.322 4.460 0.000 0.000 0.324 198 C C 0.269 175.397 174.990 0.230 0.000 1.170 198 C CA 0.001 59.052 59.018 0.055 0.000 1.361 198 C CB 0.151 27.901 27.740 0.017 0.000 1.977 198 C HN 1.290 nan 8.230 nan 0.000 0.459 199 A N 5.137 128.181 122.820 0.373 0.000 2.276 199 A HA 0.807 5.127 4.320 0.000 0.000 0.316 199 A C -0.897 176.839 177.584 0.252 0.000 1.229 199 A CA -0.327 51.966 52.037 0.426 0.000 0.851 199 A CB 0.903 20.075 19.000 0.287 0.000 1.165 199 A HN 1.100 nan 8.150 nan 0.000 0.513 200 V N 2.957 123.024 119.914 0.256 0.000 2.686 200 V HA 0.519 4.639 4.120 0.000 0.000 0.306 200 V C -0.776 175.437 176.094 0.200 0.000 1.065 200 V CA -0.480 61.932 62.300 0.187 0.000 0.894 200 V CB 1.944 33.858 31.823 0.151 0.000 1.004 200 V HN 0.667 nan 8.190 nan 0.000 0.424 201 V N 6.299 126.293 119.914 0.134 0.000 2.482 201 V HA 0.637 4.757 4.120 0.000 0.000 0.295 201 V C -0.277 175.845 176.094 0.047 0.000 1.026 201 V CA -0.334 62.005 62.300 0.066 0.000 0.856 201 V CB 1.535 33.371 31.823 0.023 0.000 1.001 201 V HN 0.968 nan 8.190 nan 0.000 0.424 202 M N 3.675 123.289 119.600 0.023 0.000 2.631 202 M HA 0.814 5.294 4.480 0.000 0.000 0.288 202 M C -1.008 175.303 176.300 0.018 0.000 1.260 202 M CA -0.890 54.445 55.300 0.059 0.000 0.842 202 M CB 2.895 35.538 32.600 0.070 0.000 1.743 202 M HN 0.381 nan 8.290 nan 0.000 0.461 203 R N 0.973 121.512 120.500 0.066 0.000 2.750 203 R HA 0.596 4.936 4.340 0.000 0.000 0.281 203 R C -1.488 174.815 176.300 0.005 0.000 0.972 203 R CA -0.770 55.333 56.100 0.005 0.000 0.912 203 R CB 2.743 33.057 30.300 0.024 0.000 1.187 203 R HN 0.837 nan 8.270 nan 0.000 0.464 204 K N 0.323 120.676 120.400 -0.079 0.000 2.139 204 K HA 0.428 4.748 4.320 0.000 0.000 0.243 204 K C -1.312 175.264 176.600 -0.040 0.000 0.983 204 K CA -0.434 55.796 56.287 -0.096 0.000 0.890 204 K CB 1.770 34.053 32.500 -0.362 0.000 1.090 204 K HN 0.395 nan 8.250 nan 0.000 0.445 205 S N 1.391 117.098 115.700 0.011 0.000 2.536 205 S HA 0.445 4.915 4.470 0.000 0.000 0.246 205 S C 0.041 174.673 174.600 0.053 0.000 1.077 205 S CA 0.240 58.455 58.200 0.025 0.000 1.091 205 S CB 0.238 63.467 63.200 0.048 0.000 1.148 205 S HN 1.082 nan 8.310 nan 0.000 0.447 206 G N 4.101 112.915 108.800 0.024 0.000 2.620 206 G HA2 -0.213 3.747 3.960 0.000 0.000 0.315 206 G HA3 -0.213 3.747 3.960 0.000 0.000 0.315 206 G C 0.651 175.617 174.900 0.111 0.000 1.179 206 G CA 0.310 45.440 45.100 0.050 0.000 0.971 206 G HN 1.830 nan 8.290 nan 0.000 0.544 207 G N -0.099 108.811 108.800 0.183 0.000 4.432 207 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 207 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 207 G C -0.078 175.024 174.900 0.336 0.000 1.141 207 G CA 1.619 46.921 45.100 0.336 0.000 0.895 207 G HN 1.305 nan 8.290 nan 0.000 0.548 208 T N -0.426 114.316 114.554 0.313 0.000 2.900 208 T HA 0.448 4.798 4.350 0.000 0.000 0.303 208 T C -0.667 174.204 174.700 0.286 0.000 1.142 208 T CA -0.308 61.939 62.100 0.245 0.000 1.007 208 T CB 1.918 70.870 68.868 0.140 0.000 1.156 208 T HN 0.002 nan 8.240 nan 0.000 0.490 209 V N 4.903 124.970 119.914 0.255 0.000 2.439 209 V HA 0.223 4.343 4.120 0.000 0.000 0.271 209 V C 1.609 177.791 176.094 0.147 0.000 1.040 209 V CA 0.491 62.929 62.300 0.229 0.000 1.002 209 V CB 0.612 32.563 31.823 0.213 0.000 1.000 209 V HN 1.057 nan 8.190 nan 0.000 0.477 210 S N 3.124 118.905 115.700 0.134 0.000 2.470 210 S HA 0.072 4.542 4.470 0.000 0.000 0.222 210 S C 0.490 175.184 174.600 0.156 0.000 1.024 210 S CA 0.238 58.508 58.200 0.116 0.000 0.931 210 S CB -0.069 63.185 63.200 0.090 0.000 0.791 210 S HN 0.878 nan 8.310 nan 0.000 0.513 211 H N -0.653 118.439 119.070 0.038 0.000 3.026 211 H HA 0.740 5.296 4.556 0.000 0.000 0.352 211 H C -1.576 173.771 175.328 0.031 0.000 1.090 211 H CA -0.760 55.304 56.048 0.026 0.000 1.268 211 H CB 1.522 31.287 29.762 0.005 0.000 1.816 211 H HN 0.291 nan 8.280 nan 0.000 0.518 212 I N 3.883 124.195 120.570 -0.429 0.000 2.827 212 I HA 0.576 4.746 4.170 0.000 0.000 0.298 212 I C -1.694 174.258 176.117 -0.275 0.000 1.235 212 I CA -0.821 60.345 61.300 -0.225 0.000 1.021 212 I CB 1.622 39.596 38.000 -0.045 0.000 1.259 212 I HN 0.617 nan 8.210 nan 0.000 0.427 213 R N 6.304 126.742 120.500 -0.102 0.000 2.564 213 R HA 0.706 5.046 4.340 0.000 0.000 0.284 213 R C -1.786 174.537 176.300 0.038 0.000 1.031 213 R CA -0.383 55.698 56.100 -0.032 0.000 0.904 213 R CB 1.883 32.195 30.300 0.021 0.000 1.199 213 R HN 0.507 nan 8.270 nan 0.000 0.443 214 I N 2.091 122.688 120.570 0.045 0.000 2.499 214 I HA 0.728 4.898 4.170 0.000 0.000 0.288 214 I C -0.642 175.521 176.117 0.077 0.000 1.048 214 I CA -0.939 60.403 61.300 0.069 0.000 1.062 214 I CB 2.265 40.296 38.000 0.052 0.000 1.238 214 I HN 0.634 nan 8.210 nan 0.000 0.426 215 A N 7.262 130.145 122.820 0.105 0.000 2.435 215 A HA 0.917 5.237 4.320 0.000 0.000 0.304 215 A C -1.134 176.517 177.584 0.113 0.000 1.064 215 A CA -0.543 51.557 52.037 0.105 0.000 0.727 215 A CB 1.558 20.629 19.000 0.120 0.000 1.284 215 A HN 0.668 nan 8.150 nan 0.000 0.415 216 L N 1.281 122.554 121.223 0.083 0.000 2.329 216 L HA 0.587 4.927 4.340 0.000 0.000 0.279 216 L C -0.257 176.652 176.870 0.065 0.000 1.014 216 L CA -0.560 54.321 54.840 0.068 0.000 0.814 216 L CB 2.209 44.287 42.059 0.032 0.000 1.257 216 L HN 0.687 nan 8.230 nan 0.000 0.424 217 T N 1.383 115.986 114.554 0.081 0.000 2.794 217 T HA 0.199 4.549 4.350 0.000 0.000 0.280 217 T C 0.391 175.114 174.700 0.040 0.000 0.987 217 T CA -0.282 61.866 62.100 0.081 0.000 0.993 217 T CB 0.845 69.823 68.868 0.184 0.000 0.939 217 T HN 0.657 nan 8.240 nan 0.000 0.449 218 N N 1.666 120.376 118.700 0.016 0.000 2.740 218 N HA -0.156 4.584 4.740 0.000 0.000 0.248 218 N C 0.308 175.809 175.510 -0.015 0.000 1.062 218 N CA 1.061 54.110 53.050 -0.003 0.000 0.704 218 N CB -1.127 37.378 38.487 0.029 0.000 0.968 218 N HN 0.607 nan 8.380 nan 0.000 0.547 219 V N -3.695 116.208 119.914 -0.020 0.000 3.166 219 V HA 0.897 5.017 4.120 0.000 0.000 0.332 219 V C 0.470 176.550 176.094 -0.023 0.000 1.434 219 V CA 0.394 62.680 62.300 -0.023 0.000 1.121 219 V CB 0.312 32.121 31.823 -0.024 0.000 1.062 219 V HN 0.599 nan 8.190 nan 0.000 0.489 220 A N -0.089 122.712 122.820 -0.031 0.000 2.540 220 A HA 0.792 5.112 4.320 0.000 0.000 0.291 220 A C -2.766 174.787 177.584 -0.051 0.000 1.083 220 A CA -0.488 51.531 52.037 -0.031 0.000 0.650 220 A CB 0.225 19.215 19.000 -0.016 0.000 1.292 220 A HN -0.004 nan 8.150 nan 0.000 0.435 221 P HA -0.005 nan 4.420 nan 0.000 0.223 221 P C 0.560 177.808 177.300 -0.087 0.000 1.144 221 P CA 2.288 65.341 63.100 -0.079 0.000 0.783 221 P CB 0.052 31.717 31.700 -0.059 0.000 0.771 222 T N -5.755 108.769 114.554 -0.050 0.000 2.787 222 T HA 0.722 5.072 4.350 0.000 0.000 0.297 222 T C -0.734 173.936 174.700 -0.050 0.000 1.221 222 T CA -1.020 61.055 62.100 -0.042 0.000 1.006 222 T CB 1.352 70.252 68.868 0.053 0.000 1.328 222 T HN -0.091 nan 8.240 nan 0.000 0.509 223 A N 0.744 123.499 122.820 -0.109 0.000 2.407 223 A HA 0.696 5.016 4.320 0.000 0.000 0.248 223 A C -0.255 177.337 177.584 0.013 0.000 1.082 223 A CA -0.568 51.413 52.037 -0.093 0.000 0.785 223 A CB -0.348 18.508 19.000 -0.240 0.000 1.020 223 A HN 0.811 nan 8.150 nan 0.000 0.489 224 L N 1.333 122.576 121.223 0.033 0.000 2.370 224 L HA 0.558 4.898 4.340 0.000 0.000 0.266 224 L C 0.377 177.288 176.870 0.069 0.000 1.002 224 L CA -0.655 54.220 54.840 0.058 0.000 0.818 224 L CB 1.981 44.063 42.059 0.037 0.000 1.325 224 L HN 0.865 nan 8.230 nan 0.000 0.418 225 R N 2.093 122.638 120.500 0.076 0.000 2.207 225 R HA 0.560 4.900 4.340 0.000 0.000 0.334 225 R C -0.371 175.957 176.300 0.046 0.000 1.013 225 R CA -0.440 55.701 56.100 0.068 0.000 0.858 225 R CB 1.391 31.734 30.300 0.072 0.000 1.094 225 R HN 0.757 nan 8.270 nan 0.000 0.457 226 A N 5.006 127.850 122.820 0.039 0.000 2.915 226 A HA 0.118 4.438 4.320 0.000 0.000 0.292 226 A C 0.675 178.270 177.584 0.018 0.000 1.632 226 A CA -0.310 51.743 52.037 0.026 0.000 1.337 226 A CB -0.090 18.924 19.000 0.023 0.000 1.111 226 A HN 1.006 nan 8.150 nan 0.000 0.569 227 E N 1.630 121.840 120.200 0.016 0.000 2.072 227 E HA -0.188 4.162 4.350 0.000 0.000 0.191 227 E C 2.209 178.811 176.600 0.003 0.000 0.985 227 E CA 1.246 57.652 56.400 0.009 0.000 0.801 227 E CB -0.056 29.651 29.700 0.012 0.000 0.750 227 E HN 0.812 nan 8.360 nan 0.000 0.452 228 A N 1.463 124.285 122.820 0.003 0.000 1.972 228 A HA -0.059 4.261 4.320 0.000 0.000 0.219 228 A C 2.349 179.931 177.584 -0.005 0.000 1.169 228 A CA 1.505 53.541 52.037 -0.001 0.000 0.635 228 A CB -0.428 18.571 19.000 -0.002 0.000 0.810 228 A HN 0.278 nan 8.150 nan 0.000 0.446 229 A N -0.196 122.623 122.820 -0.002 0.000 1.968 229 A HA -0.105 4.215 4.320 0.000 0.000 0.217 229 A C 1.898 179.481 177.584 -0.001 0.000 1.169 229 A CA 1.459 53.494 52.037 -0.004 0.000 0.638 229 A CB -0.383 18.619 19.000 0.002 0.000 0.812 229 A HN 0.624 nan 8.150 nan 0.000 0.446 230 E N -0.147 120.053 120.200 -0.000 0.000 2.072 230 E HA -0.063 4.287 4.350 0.000 0.000 0.191 230 E C 2.280 178.876 176.600 -0.006 0.000 0.985 230 E CA 0.816 57.213 56.400 -0.005 0.000 0.801 230 E CB -0.280 29.407 29.700 -0.021 0.000 0.750 230 E HN 0.595 nan 8.360 nan 0.000 0.452 231 A N 1.447 124.263 122.820 -0.007 0.000 2.024 231 A HA -0.122 4.198 4.320 0.000 0.000 0.220 231 A C 2.283 179.863 177.584 -0.007 0.000 1.164 231 A CA 1.567 53.601 52.037 -0.005 0.000 0.643 231 A CB -0.475 18.523 19.000 -0.005 0.000 0.806 231 A HN 0.273 nan 8.150 nan 0.000 0.451 232 A N -1.527 121.286 122.820 -0.012 0.000 2.235 232 A HA 0.399 4.719 4.320 0.000 0.000 0.208 232 A C 1.736 179.306 177.584 -0.025 0.000 1.172 232 A CA 0.906 52.929 52.037 -0.024 0.000 0.786 232 A CB -0.247 18.733 19.000 -0.034 0.000 0.804 232 A HN 0.473 nan 8.150 nan 0.000 0.479 233 L N -1.818 119.404 121.223 -0.002 0.000 2.730 233 L HA 0.305 4.645 4.340 0.000 0.000 0.236 233 L C 0.451 177.349 176.870 0.045 0.000 1.061 233 L CA -0.185 54.669 54.840 0.024 0.000 0.898 233 L CB 0.099 42.195 42.059 0.062 0.000 1.270 233 L HN 0.188 nan 8.230 nan 0.000 0.500 234 L N 1.672 122.913 121.223 0.029 0.000 2.628 234 L HA -0.010 4.330 4.340 0.000 0.000 0.274 234 L C 1.345 178.238 176.870 0.038 0.000 1.209 234 L CA 1.215 56.074 54.840 0.032 0.000 0.930 234 L CB 0.347 42.413 42.059 0.012 0.000 1.183 234 L HN 0.520 nan 8.230 nan 0.000 0.492 235 G N 3.082 111.916 108.800 0.056 0.000 2.284 235 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 235 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 235 G C 0.434 175.363 174.900 0.049 0.000 0.997 235 G CA 0.361 45.492 45.100 0.052 0.000 0.621 235 G HN 0.562 nan 8.290 nan 0.000 0.534 236 K N 0.728 121.154 120.400 0.042 0.000 2.090 236 K HA 0.721 5.041 4.320 0.000 0.000 0.249 236 K C 0.653 177.277 176.600 0.040 0.000 0.995 236 K CA -0.197 56.105 56.287 0.025 0.000 0.914 236 K CB 1.330 33.829 32.500 -0.003 0.000 1.057 236 K HN 0.491 nan 8.250 nan 0.000 0.462 237 A N 1.428 124.259 122.820 0.018 0.000 2.462 237 A HA 0.097 4.417 4.320 0.000 0.000 0.243 237 A C -0.576 176.983 177.584 -0.041 0.000 1.076 237 A CA -0.167 51.883 52.037 0.021 0.000 0.773 237 A CB -0.222 18.782 19.000 0.007 0.000 1.010 237 A HN 0.650 nan 8.150 nan 0.000 0.493 238 F N 3.535 123.306 119.950 -0.298 0.000 2.512 238 F HA 0.321 4.848 4.527 0.000 0.000 0.350 238 F C 1.109 176.649 175.800 -0.432 0.000 1.212 238 F CA 0.776 58.447 58.000 -0.547 0.000 1.099 238 F CB -0.046 38.126 39.000 -1.381 0.000 1.238 238 F HN 0.636 nan 8.300 nan 0.000 0.600 239 T N 1.145 115.362 114.554 -0.562 0.000 2.942 239 T HA 0.295 4.645 4.350 0.000 0.000 0.289 239 T C 1.060 175.452 174.700 -0.515 0.000 1.044 239 T CA -0.976 60.870 62.100 -0.425 0.000 1.023 239 T CB 1.916 70.641 68.868 -0.239 0.000 1.123 239 T HN 0.541 nan 8.240 nan 0.000 0.512 240 K N 0.042 120.235 120.400 -0.344 0.000 2.097 240 K HA -0.134 4.186 4.320 0.000 0.000 0.206 240 K C 1.776 178.231 176.600 -0.241 0.000 1.049 240 K CA 1.549 57.665 56.287 -0.285 0.000 0.933 240 K CB -0.101 32.294 32.500 -0.176 0.000 0.717 240 K HN 0.653 nan 8.250 nan 0.000 0.442 241 E N 0.153 120.232 120.200 -0.201 0.000 2.106 241 E HA -0.132 4.218 4.350 0.000 0.000 0.192 241 E C 1.749 178.246 176.600 -0.171 0.000 0.984 241 E CA 1.271 57.579 56.400 -0.154 0.000 0.806 241 E CB -0.188 29.440 29.700 -0.119 0.000 0.750 241 E HN 0.392 nan 8.360 nan 0.000 0.458 242 A N 0.460 123.143 122.820 -0.228 0.000 1.877 242 A HA -0.156 4.164 4.320 0.000 0.000 0.216 242 A C 2.469 179.913 177.584 -0.233 0.000 1.186 242 A CA 1.444 53.348 52.037 -0.222 0.000 0.620 242 A CB -0.781 18.057 19.000 -0.271 0.000 0.822 242 A HN 0.147 nan 8.150 nan 0.000 0.443 243 V N -0.141 119.570 119.914 -0.339 0.000 2.287 243 V HA -0.306 3.814 4.120 0.000 0.000 0.248 243 V C 2.763 178.763 176.094 -0.157 0.000 1.053 243 V CA 2.437 64.572 62.300 -0.275 0.000 1.027 243 V CB -0.813 30.802 31.823 -0.346 0.000 0.646 243 V HN 0.695 nan 8.190 nan 0.000 0.447 244 Q N 0.367 120.077 119.800 -0.150 0.000 2.084 244 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 244 Q C 2.138 178.089 176.000 -0.082 0.000 0.978 244 Q CA 2.147 57.889 55.803 -0.101 0.000 0.844 244 Q CB -0.636 28.045 28.738 -0.095 0.000 0.898 244 Q HN 0.610 nan 8.270 nan 0.000 0.426 245 A N 0.148 122.915 122.820 -0.089 0.000 1.902 245 A HA -0.081 4.239 4.320 0.000 0.000 0.217 245 A C 2.279 179.830 177.584 -0.055 0.000 1.181 245 A CA 1.918 53.914 52.037 -0.068 0.000 0.623 245 A CB -1.175 17.782 19.000 -0.071 0.000 0.818 245 A HN 0.510 nan 8.150 nan 0.000 0.443 246 A N -0.154 122.628 122.820 -0.062 0.000 1.902 246 A HA 0.164 4.484 4.320 0.000 0.000 0.217 246 A C 2.517 180.081 177.584 -0.033 0.000 1.181 246 A CA 2.098 54.110 52.037 -0.040 0.000 0.623 246 A CB -1.045 17.933 19.000 -0.036 0.000 0.818 246 A HN 1.068 nan 8.150 nan 0.000 0.443 247 A N 0.316 123.111 122.820 -0.043 0.000 1.883 247 A HA -0.213 4.108 4.320 0.000 0.000 0.217 247 A C 1.734 179.298 177.584 -0.033 0.000 1.186 247 A CA 1.950 53.965 52.037 -0.037 0.000 0.624 247 A CB -0.636 18.336 19.000 -0.046 0.000 0.822 247 A HN 0.481 nan 8.150 nan 0.000 0.444 248 D N 0.085 120.463 120.400 -0.036 0.000 2.178 248 D HA -0.017 4.623 4.640 0.000 0.000 0.202 248 D C 2.088 178.374 176.300 -0.023 0.000 0.974 248 D CA 1.415 55.397 54.000 -0.030 0.000 0.841 248 D CB -0.425 40.356 40.800 -0.032 0.000 0.953 248 D HN 0.457 nan 8.370 nan 0.000 0.478 249 A N 0.769 123.575 122.820 -0.023 0.000 2.014 249 A HA 0.122 4.442 4.320 0.000 0.000 0.218 249 A C 2.247 179.825 177.584 -0.011 0.000 1.163 249 A CA 1.603 53.631 52.037 -0.016 0.000 0.652 249 A CB -0.322 18.669 19.000 -0.015 0.000 0.808 249 A HN 0.226 nan 8.150 nan 0.000 0.449 250 A N 0.005 122.817 122.820 -0.012 0.000 1.874 250 A HA 0.057 4.377 4.320 0.000 0.000 0.214 250 A C 2.060 179.636 177.584 -0.013 0.000 1.189 250 A CA 1.181 53.213 52.037 -0.008 0.000 0.615 250 A CB -0.517 18.477 19.000 -0.008 0.000 0.830 250 A HN 0.427 nan 8.150 nan 0.000 0.443 251 I N 0.081 120.640 120.570 -0.019 0.000 2.163 251 I HA -0.334 3.836 4.170 0.000 0.000 0.243 251 I C 2.974 179.081 176.117 -0.016 0.000 1.085 251 I CA 1.126 62.413 61.300 -0.022 0.000 1.347 251 I CB -0.311 37.674 38.000 -0.025 0.000 1.044 251 I HN 0.372 nan 8.210 nan 0.000 0.408 252 A N 1.280 124.092 122.820 -0.013 0.000 1.948 252 A HA -0.225 4.095 4.320 0.000 0.000 0.220 252 A C 2.216 179.796 177.584 -0.007 0.000 1.177 252 A CA 2.136 54.167 52.037 -0.010 0.000 0.636 252 A CB -0.983 18.011 19.000 -0.009 0.000 0.815 252 A HN 0.681 nan 8.150 nan 0.000 0.449 253 I N -3.255 117.312 120.570 -0.005 0.000 3.419 253 I HA 0.119 4.289 4.170 0.000 0.000 0.286 253 I C 0.461 176.576 176.117 -0.003 0.000 1.268 253 I CA -0.563 60.737 61.300 -0.001 0.000 1.414 253 I CB -0.853 37.150 38.000 0.004 0.000 1.074 253 I HN 0.093 nan 8.210 nan 0.000 0.457 254 C N 2.673 121.969 119.300 -0.008 0.000 2.634 254 C HA 0.107 4.567 4.460 0.000 0.000 0.417 254 C C 0.816 175.800 174.990 -0.010 0.000 1.334 254 C CA 0.283 59.294 59.018 -0.011 0.000 1.829 254 C CB -0.666 27.063 27.740 -0.019 0.000 2.665 254 C HN 0.540 nan 8.230 nan 0.000 0.614 255 E N 1.393 121.586 120.200 -0.012 0.000 4.230 255 E HA 0.174 4.524 4.350 0.000 0.000 0.218 255 E C -2.592 173.999 176.600 -0.015 0.000 1.140 255 E CA -0.872 55.521 56.400 -0.011 0.000 1.405 255 E CB 0.436 30.130 29.700 -0.010 0.000 1.193 255 E HN 0.544 nan 8.360 nan 0.000 0.423 256 P HA 0.028 nan 4.420 nan 0.000 0.269 256 P C -0.728 176.565 177.300 -0.012 0.000 1.217 256 P CA -0.032 63.059 63.100 -0.015 0.000 0.783 256 P CB 0.681 32.376 31.700 -0.009 0.000 0.898 257 A N 0.955 123.766 122.820 -0.016 0.000 2.304 257 A HA 0.312 4.632 4.320 0.000 0.000 0.323 257 A C -0.093 177.490 177.584 -0.001 0.000 1.195 257 A CA -0.591 51.437 52.037 -0.015 0.000 0.826 257 A CB 0.181 19.162 19.000 -0.033 0.000 1.184 257 A HN 0.567 nan 8.150 nan 0.000 0.496 258 E N 1.920 122.123 120.200 0.005 0.000 2.257 258 E HA 0.357 4.707 4.350 0.000 0.000 0.278 258 E C -0.736 175.871 176.600 0.012 0.000 1.049 258 E CA -0.175 56.234 56.400 0.016 0.000 0.876 258 E CB 0.430 30.140 29.700 0.016 0.000 1.035 258 E HN 0.752 nan 8.360 nan 0.000 0.419 259 D N 2.853 123.264 120.400 0.019 0.000 2.825 259 D HA 0.033 4.673 4.640 0.000 0.000 0.327 259 D C 0.649 176.964 176.300 0.025 0.000 1.277 259 D CA -0.731 53.278 54.000 0.015 0.000 0.950 259 D CB -0.007 40.795 40.800 0.004 0.000 1.438 259 D HN 0.269 nan 8.370 nan 0.000 0.526 260 L N -0.488 120.749 121.223 0.024 0.000 2.447 260 L HA 0.025 4.365 4.340 0.000 0.000 0.225 260 L C 2.052 178.948 176.870 0.043 0.000 1.148 260 L CA 1.259 56.116 54.840 0.028 0.000 0.808 260 L CB -1.152 40.923 42.059 0.028 0.000 0.928 260 L HN 0.467 nan 8.230 nan 0.000 0.448 261 R N -0.731 119.806 120.500 0.061 0.000 2.275 261 R HA 0.224 4.564 4.340 0.000 0.000 0.199 261 R C 0.667 177.054 176.300 0.145 0.000 0.989 261 R CA 0.559 56.717 56.100 0.098 0.000 1.016 261 R CB 0.272 30.631 30.300 0.099 0.000 0.918 261 R HN 0.430 nan 8.270 nan 0.000 0.473 262 G N 0.865 109.732 108.800 0.113 0.000 2.339 262 G HA2 -0.111 3.849 3.960 0.000 0.000 0.381 262 G HA3 -0.111 3.849 3.960 0.000 0.000 0.381 262 G C -1.755 173.220 174.900 0.126 0.000 1.400 262 G CA -0.586 44.607 45.100 0.154 0.000 1.002 262 G HN 0.161 nan 8.290 nan 0.000 0.633 263 D N -0.261 120.214 120.400 0.124 0.000 2.466 263 D HA 0.656 5.296 4.640 0.000 0.000 0.262 263 D C 1.674 178.029 176.300 0.092 0.000 1.177 263 D CA 0.346 54.396 54.000 0.084 0.000 1.035 263 D CB 0.944 41.777 40.800 0.055 0.000 1.105 263 D HN 1.137 nan 8.370 nan 0.000 0.551 264 A N 0.091 122.943 122.820 0.052 0.000 1.940 264 A HA -0.249 4.071 4.320 0.000 0.000 0.219 264 A C 1.786 179.393 177.584 0.039 0.000 1.176 264 A CA 2.309 54.367 52.037 0.033 0.000 0.631 264 A CB -1.064 17.947 19.000 0.018 0.000 0.814 264 A HN 0.751 nan 8.150 nan 0.000 0.446 265 D N -1.943 118.491 120.400 0.057 0.000 2.092 265 D HA -0.224 4.416 4.640 0.000 0.000 0.193 265 D C 1.787 178.143 176.300 0.094 0.000 0.994 265 D CA 1.819 55.856 54.000 0.062 0.000 0.828 265 D CB -0.298 40.541 40.800 0.065 0.000 0.963 265 D HN 0.485 nan 8.370 nan 0.000 0.450 266 Y N 1.205 121.502 120.300 -0.004 0.000 2.145 266 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 266 Y C 2.025 177.923 175.900 -0.004 0.000 1.145 266 Y CA 1.653 59.751 58.100 -0.004 0.000 1.148 266 Y CB -0.163 38.296 38.460 -0.002 0.000 0.981 266 Y HN -0.102 nan 8.280 nan 0.000 0.507 267 K N -0.865 119.492 120.400 -0.072 0.000 2.103 267 K HA -0.153 4.167 4.320 0.000 0.000 0.207 267 K C 1.975 178.485 176.600 -0.150 0.000 1.048 267 K CA 1.932 58.123 56.287 -0.160 0.000 0.930 267 K CB -0.349 32.128 32.500 -0.038 0.000 0.716 267 K HN 0.302 nan 8.250 nan 0.000 0.444 268 T N 0.972 115.476 114.554 -0.083 0.000 2.737 268 T HA -0.124 4.226 4.350 0.000 0.000 0.265 268 T C 2.011 176.659 174.700 -0.087 0.000 1.038 268 T CA 1.369 63.431 62.100 -0.065 0.000 1.144 268 T CB -0.228 68.622 68.868 -0.030 0.000 0.866 268 T HN 0.322 nan 8.240 nan 0.000 0.434 269 A N 1.575 124.337 122.820 -0.096 0.000 1.972 269 A HA -0.031 4.289 4.320 0.000 0.000 0.219 269 A C 2.251 179.742 177.584 -0.154 0.000 1.169 269 A CA 1.219 53.200 52.037 -0.093 0.000 0.635 269 A CB -0.499 18.473 19.000 -0.046 0.000 0.810 269 A HN 0.300 nan 8.150 nan 0.000 0.446 270 M N -0.592 118.840 119.600 -0.280 0.000 2.254 270 M HA 0.025 4.505 4.480 0.000 0.000 0.265 270 M C 2.442 178.636 176.300 -0.178 0.000 1.066 270 M CA 1.212 56.333 55.300 -0.298 0.000 1.123 270 M CB -1.484 30.799 32.600 -0.527 0.000 1.388 270 M HN 0.476 nan 8.290 nan 0.000 0.425 271 A N 0.556 123.290 122.820 -0.143 0.000 1.877 271 A HA -0.018 4.302 4.320 0.000 0.000 0.216 271 A C 2.432 179.974 177.584 -0.070 0.000 1.186 271 A CA 2.018 54.001 52.037 -0.090 0.000 0.620 271 A CB -1.471 17.490 19.000 -0.066 0.000 0.822 271 A HN 0.482 nan 8.150 nan 0.000 0.443 272 G N -1.142 107.617 108.800 -0.068 0.000 2.422 272 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 272 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 272 G C 1.620 176.488 174.900 -0.054 0.000 1.146 272 G CA 1.357 46.425 45.100 -0.053 0.000 0.769 272 G HN 0.527 nan 8.290 nan 0.000 0.547 273 Q N -0.326 119.433 119.800 -0.069 0.000 2.079 273 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 273 Q C 2.524 178.490 176.000 -0.056 0.000 0.974 273 Q CA 1.117 56.883 55.803 -0.061 0.000 0.840 273 Q CB -0.270 28.425 28.738 -0.071 0.000 0.898 273 Q HN 0.325 nan 8.270 nan 0.000 0.430 274 M N -0.841 118.717 119.600 -0.070 0.000 2.229 274 M HA -0.088 4.392 4.480 0.000 0.000 0.264 274 M C 2.036 178.312 176.300 -0.040 0.000 1.063 274 M CA 0.797 56.055 55.300 -0.070 0.000 1.114 274 M CB -0.853 31.687 32.600 -0.099 0.000 1.387 274 M HN 0.099 nan 8.290 nan 0.000 0.420 275 V N 0.498 120.395 119.914 -0.029 0.000 2.261 275 V HA -0.285 3.835 4.120 0.000 0.000 0.246 275 V C 2.383 178.479 176.094 0.004 0.000 1.047 275 V CA 1.649 63.947 62.300 -0.004 0.000 1.015 275 V CB -0.688 31.130 31.823 -0.008 0.000 0.642 275 V HN 0.443 nan 8.190 nan 0.000 0.446 276 K N -0.126 120.265 120.400 -0.015 0.000 2.020 276 K HA -0.232 4.088 4.320 0.000 0.000 0.212 276 K C 2.369 178.975 176.600 0.009 0.000 1.050 276 K CA 1.885 58.162 56.287 -0.016 0.000 0.929 276 K CB -0.316 32.164 32.500 -0.033 0.000 0.714 276 K HN 0.396 nan 8.250 nan 0.000 0.443 277 R N 0.180 120.681 120.500 0.001 0.000 2.092 277 R HA -0.069 4.271 4.340 0.000 0.000 0.231 277 R C 2.435 178.752 176.300 0.028 0.000 1.119 277 R CA 1.102 57.208 56.100 0.010 0.000 0.970 277 R CB -0.326 29.968 30.300 -0.010 0.000 0.864 277 R HN 0.212 nan 8.270 nan 0.000 0.440 278 A N 1.402 124.240 122.820 0.029 0.000 1.877 278 A HA -0.130 4.190 4.320 0.000 0.000 0.216 278 A C 2.184 179.821 177.584 0.088 0.000 1.186 278 A CA 1.146 53.216 52.037 0.054 0.000 0.620 278 A CB -0.562 18.475 19.000 0.062 0.000 0.822 278 A HN 0.164 nan 8.150 nan 0.000 0.443 279 L N -0.753 120.540 121.223 0.116 0.000 2.046 279 L HA -0.236 4.104 4.340 0.000 0.000 0.208 279 L C 2.331 179.377 176.870 0.294 0.000 1.077 279 L CA 1.844 56.809 54.840 0.208 0.000 0.747 279 L CB -0.683 41.504 42.059 0.214 0.000 0.896 279 L HN 0.446 nan 8.230 nan 0.000 0.432 280 N N -0.200 118.643 118.700 0.239 0.000 2.216 280 N HA -0.096 4.644 4.740 0.000 0.000 0.183 280 N C 1.892 177.489 175.510 0.146 0.000 1.017 280 N CA 1.153 54.356 53.050 0.254 0.000 0.861 280 N CB -0.156 38.430 38.487 0.165 0.000 0.986 280 N HN 0.284 nan 8.380 nan 0.000 0.428 281 A N 0.651 123.507 122.820 0.060 0.000 1.930 281 A HA 0.089 4.409 4.320 0.000 0.000 0.217 281 A C 2.231 179.745 177.584 -0.117 0.000 1.175 281 A CA 1.577 53.592 52.037 -0.037 0.000 0.627 281 A CB -0.823 18.143 19.000 -0.057 0.000 0.815 281 A HN 0.322 nan 8.150 nan 0.000 0.443 282 A N -0.980 121.806 122.820 -0.056 0.000 1.873 282 A HA -0.160 4.160 4.320 0.000 0.000 0.215 282 A C 2.127 179.641 177.584 -0.117 0.000 1.186 282 A CA 1.357 53.331 52.037 -0.105 0.000 0.616 282 A CB -0.976 18.032 19.000 0.013 0.000 0.823 282 A HN 0.871 nan 8.150 nan 0.000 0.442 283 W N 0.996 122.124 121.300 -0.288 0.000 2.342 283 W HA -0.167 4.493 4.660 0.000 0.000 0.297 283 W C 2.065 178.394 176.519 -0.317 0.000 1.213 283 W CA 2.001 59.070 57.345 -0.461 0.000 1.251 283 W CB -0.313 28.550 29.460 -0.995 0.000 1.136 283 W HN 0.410 nan 8.180 nan 0.000 0.526 284 A N 1.145 123.907 122.820 -0.097 0.000 2.070 284 A HA -0.150 4.170 4.320 0.000 0.000 0.220 284 A C 1.988 179.418 177.584 -0.256 0.000 1.159 284 A CA 1.308 53.256 52.037 -0.149 0.000 0.656 284 A CB -0.685 18.294 19.000 -0.035 0.000 0.800 284 A HN 0.396 nan 8.150 nan 0.000 0.453 285 R N -1.496 118.822 120.500 -0.303 0.000 2.317 285 R HA 0.136 4.476 4.340 0.000 0.000 0.208 285 R C -0.219 175.913 176.300 -0.280 0.000 0.914 285 R CA -0.290 55.615 56.100 -0.324 0.000 1.060 285 R CB -0.283 29.695 30.300 -0.536 0.000 1.015 285 R HN 0.467 nan 8.270 nan 0.000 0.498 286 C N 0.860 119.940 119.300 -0.368 0.000 2.520 286 C HA 0.680 5.140 4.460 0.000 0.000 0.376 286 C C 0.925 175.712 174.990 -0.339 0.000 1.268 286 C CA -0.511 58.284 59.018 -0.372 0.000 2.414 286 C CB 1.065 28.464 27.740 -0.568 0.000 2.521 286 C HN 0.487 nan 8.230 nan 0.000 0.618 287 A N 0.000 122.670 122.820 -0.250 0.000 2.254 287 A HA 0.000 4.320 4.320 0.000 0.000 0.244 287 A CA 0.000 51.923 52.037 -0.191 0.000 0.836 287 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486