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 1x42_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRAVFFDFVG TLLSVEGEAK THLKIXEEVL GDYPLNPKTL LDEYEKLTRE DATA SEQUENCE AFSNYAGKPY RPIRDIEEEV XRKLAEKYGF KYPENFWEIH LRXHQRYGEL DATA SEQUENCE YPEVVEVLKS LKGKYHVGXI TDSDTEYLXA HLDALGIKDL FDSITTSEEA DATA SEQUENCE GFFKPHPRIF ELALKKAGVK GEEAVYVGDN PVKDcGGSKN LGXTSILLDR DATA SEQUENCE KGEKREFWDK cDFIVSDLRE VIKIVDELN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.234 176.117 0.195 0.000 1.063 2 I CA 0.000 61.344 61.300 0.074 0.000 1.566 2 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 3 R N 2.486 123.096 120.500 0.183 0.000 2.404 3 R HA 0.658 4.997 4.340 -0.002 0.000 0.237 3 R C 0.327 176.782 176.300 0.259 0.000 0.907 3 R CA 0.079 56.329 56.100 0.249 0.000 1.063 3 R CB 1.732 32.116 30.300 0.140 0.000 1.134 3 R HN 0.626 nan 8.270 nan 0.000 0.529 4 A N 0.672 123.584 122.820 0.154 0.000 2.486 4 A HA 0.620 4.939 4.320 -0.002 0.000 0.300 4 A C -1.163 176.376 177.584 -0.076 0.000 1.048 4 A CA -0.513 51.550 52.037 0.042 0.000 0.696 4 A CB 2.072 21.054 19.000 -0.029 0.000 1.278 4 A HN -0.047 nan 8.150 nan 0.000 0.405 5 V N 1.973 121.766 119.914 -0.201 0.000 2.483 5 V HA 0.558 4.676 4.120 -0.002 0.000 0.297 5 V C -1.207 174.734 176.094 -0.255 0.000 1.027 5 V CA -0.236 61.940 62.300 -0.208 0.000 0.855 5 V CB 0.936 32.635 31.823 -0.207 0.000 0.995 5 V HN 0.720 nan 8.190 nan 0.000 0.424 6 F N 4.118 124.054 119.950 -0.023 0.000 2.492 6 F HA 0.769 5.295 4.527 -0.002 0.000 0.327 6 F C -0.314 175.415 175.800 -0.118 0.000 1.079 6 F CA -0.652 57.454 58.000 0.176 0.000 0.967 6 F CB 1.809 41.047 39.000 0.397 0.000 1.169 6 F HN 0.287 nan 8.300 nan 0.000 0.472 7 F N 0.629 120.855 119.950 0.460 0.000 2.551 7 F HA 0.317 4.843 4.527 -0.002 0.000 0.316 7 F C 0.045 175.983 175.800 0.231 0.000 1.089 7 F CA -0.994 57.134 58.000 0.213 0.000 0.915 7 F CB 1.393 40.553 39.000 0.267 0.000 1.186 7 F HN 0.344 nan 8.300 nan 0.000 0.456 8 D N 0.711 121.237 120.400 0.209 0.000 2.411 8 D HA 0.124 4.762 4.640 -0.002 0.000 0.251 8 D C 0.029 176.554 176.300 0.376 0.000 1.201 8 D CA 0.025 54.200 54.000 0.291 0.000 0.996 8 D CB 0.844 41.743 40.800 0.165 0.000 1.101 8 D HN 0.308 nan 8.370 nan 0.000 0.504 9 F N 0.898 120.934 119.950 0.143 0.000 2.484 9 F HA 0.246 4.772 4.527 -0.002 0.000 0.268 9 F C 0.223 176.086 175.800 0.105 0.000 0.965 9 F CA 0.012 58.070 58.000 0.097 0.000 1.119 9 F CB -0.433 38.587 39.000 0.033 0.000 1.153 9 F HN 0.088 nan 8.300 nan 0.000 0.689 10 V N 1.993 121.784 119.914 -0.205 0.000 2.572 10 V HA 0.378 4.497 4.120 -0.002 0.000 0.291 10 V C 1.185 177.261 176.094 -0.031 0.000 1.039 10 V CA 0.886 63.013 62.300 -0.288 0.000 1.055 10 V CB 0.018 31.764 31.823 -0.130 0.000 0.969 10 V HN 0.834 nan 8.190 nan 0.000 0.482 11 G N 4.096 112.900 108.800 0.005 0.000 2.234 11 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.260 11 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.260 11 G C 0.746 175.795 174.900 0.248 0.000 0.987 11 G CA 0.750 45.942 45.100 0.154 0.000 0.625 11 G HN 0.691 nan 8.290 nan 0.000 0.532 12 T N -0.354 114.331 114.554 0.218 0.000 3.085 12 T HA 0.385 4.734 4.350 -0.002 0.000 0.241 12 T C 2.279 177.184 174.700 0.341 0.000 0.988 12 T CA 1.086 63.335 62.100 0.247 0.000 1.117 12 T CB 0.141 69.138 68.868 0.215 0.000 0.978 12 T HN 0.214 nan 8.240 nan 0.000 0.454 13 L N -0.057 121.332 121.223 0.277 0.000 2.445 13 L HA 0.449 4.788 4.340 -0.002 0.000 0.207 13 L C 0.344 177.253 176.870 0.065 0.000 1.053 13 L CA -0.050 54.939 54.840 0.248 0.000 0.841 13 L CB 0.084 42.319 42.059 0.294 0.000 1.074 13 L HN 0.161 nan 8.230 nan 0.000 0.479 14 L N 0.933 122.063 121.223 -0.155 0.000 2.319 14 L HA 0.206 4.545 4.340 -0.002 0.000 0.280 14 L C 0.612 177.200 176.870 -0.469 0.000 1.099 14 L CA 0.231 54.854 54.840 -0.363 0.000 0.828 14 L CB 1.215 42.866 42.059 -0.679 0.000 1.150 14 L HN -0.043 nan 8.230 nan 0.000 0.442 15 S N 3.472 118.737 115.700 -0.725 0.000 2.533 15 S HA 0.093 4.562 4.470 -0.002 0.000 0.282 15 S C 1.324 175.713 174.600 -0.352 0.000 1.304 15 S CA -0.422 57.191 58.200 -0.978 0.000 1.063 15 S CB 0.776 63.500 63.200 -0.793 0.000 0.881 15 S HN 0.567 nan 8.310 nan 0.000 0.493 16 V N 5.121 124.970 119.914 -0.108 0.000 2.343 16 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 16 V C 2.236 178.312 176.094 -0.030 0.000 1.051 16 V CA 2.280 64.584 62.300 0.007 0.000 1.036 16 V CB -0.963 30.938 31.823 0.130 0.000 0.654 16 V HN 0.862 nan 8.190 nan 0.000 0.451 17 E N 0.799 120.989 120.200 -0.017 0.000 2.110 17 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 17 E C 2.288 178.842 176.600 -0.076 0.000 0.988 17 E CA 1.274 57.661 56.400 -0.021 0.000 0.804 17 E CB -0.783 28.924 29.700 0.013 0.000 0.745 17 E HN 0.573 nan 8.360 nan 0.000 0.458 18 G N 0.592 109.319 108.800 -0.123 0.000 2.408 18 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 18 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 18 G C 1.468 176.255 174.900 -0.189 0.000 1.150 18 G CA 0.453 45.472 45.100 -0.136 0.000 0.776 18 G HN 0.188 nan 8.290 nan 0.000 0.542 19 E N 0.286 120.346 120.200 -0.234 0.000 2.150 19 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 19 E C 2.873 179.150 176.600 -0.539 0.000 0.985 19 E CA 0.588 56.725 56.400 -0.438 0.000 0.814 19 E CB -0.078 29.381 29.700 -0.401 0.000 0.752 19 E HN 0.372 nan 8.360 nan 0.000 0.466 20 A N 1.864 124.537 122.820 -0.245 0.000 1.883 20 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 20 A C 2.077 179.600 177.584 -0.103 0.000 1.186 20 A CA 1.824 53.801 52.037 -0.099 0.000 0.624 20 A CB -0.439 18.548 19.000 -0.022 0.000 0.822 20 A HN 0.122 nan 8.150 nan 0.000 0.444 21 K N -0.963 119.355 120.400 -0.136 0.000 2.026 21 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 21 K C 2.005 178.478 176.600 -0.211 0.000 1.048 21 K CA 1.903 58.099 56.287 -0.151 0.000 0.929 21 K CB -0.455 31.963 32.500 -0.137 0.000 0.713 21 K HN 0.408 nan 8.250 nan 0.000 0.439 22 T N 0.424 114.828 114.554 -0.250 0.000 2.684 22 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 22 T C 1.541 176.119 174.700 -0.204 0.000 1.036 22 T CA 1.707 63.630 62.100 -0.296 0.000 1.148 22 T CB -0.464 68.115 68.868 -0.481 0.000 0.863 22 T HN 0.489 nan 8.240 nan 0.000 0.436 23 H N -0.063 118.882 119.070 -0.208 0.000 2.387 23 H HA -0.011 4.543 4.556 -0.002 0.000 0.299 23 H C 2.250 177.500 175.328 -0.130 0.000 1.090 23 H CA 0.800 56.764 56.048 -0.139 0.000 1.332 23 H CB -0.102 29.655 29.762 -0.008 0.000 1.386 23 H HN 0.089 nan 8.280 nan 0.000 0.516 24 L N 1.379 122.599 121.223 -0.005 0.000 2.083 24 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 24 L C 1.862 178.665 176.870 -0.112 0.000 1.083 24 L CA 1.573 56.377 54.840 -0.059 0.000 0.752 24 L CB -0.244 41.771 42.059 -0.074 0.000 0.899 24 L HN 0.003 nan 8.230 nan 0.000 0.433 25 K N 0.003 120.302 120.400 -0.169 0.000 2.097 25 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 25 K C 1.270 177.796 176.600 -0.123 0.000 1.050 25 K CA 0.720 56.889 56.287 -0.197 0.000 0.938 25 K CB -0.540 31.765 32.500 -0.325 0.000 0.718 25 K HN 0.335 nan 8.250 nan 0.000 0.442 29 E N 1.682 121.842 120.200 -0.066 0.000 2.072 29 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 29 E C 1.876 178.453 176.600 -0.037 0.000 0.985 29 E CA 1.661 58.038 56.400 -0.038 0.000 0.801 29 E CB 0.129 29.818 29.700 -0.018 0.000 0.750 29 E HN 0.070 nan 8.360 nan 0.000 0.452 30 V N 0.804 120.693 119.914 -0.042 0.000 2.295 30 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 30 V C 2.410 178.399 176.094 -0.176 0.000 1.049 30 V CA 1.788 64.051 62.300 -0.061 0.000 1.024 30 V CB -0.440 31.356 31.823 -0.046 0.000 0.648 30 V HN 0.341 nan 8.190 nan 0.000 0.447 31 L N -0.918 120.155 121.223 -0.250 0.000 2.072 31 L HA 0.206 4.545 4.340 -0.002 0.000 0.205 31 L C 1.849 178.667 176.870 -0.086 0.000 1.079 31 L CA 1.156 55.830 54.840 -0.277 0.000 0.752 31 L CB -0.957 40.940 42.059 -0.270 0.000 0.906 31 L HN 0.564 nan 8.230 nan 0.000 0.436 32 G N 0.306 109.071 108.800 -0.059 0.000 2.561 32 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.289 32 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.289 32 G C 0.294 175.196 174.900 0.002 0.000 1.169 32 G CA 0.359 45.450 45.100 -0.015 0.000 0.980 32 G HN 0.288 nan 8.290 nan 0.000 0.550 33 D N 0.190 120.609 120.400 0.032 0.000 2.339 33 D HA 0.154 4.793 4.640 -0.002 0.000 0.217 33 D C 0.767 177.091 176.300 0.039 0.000 1.050 33 D CA 0.035 54.049 54.000 0.023 0.000 0.856 33 D CB 0.000 40.810 40.800 0.017 0.000 0.922 33 D HN 0.354 nan 8.370 nan 0.000 0.518 34 Y N 3.244 123.517 120.300 -0.045 0.000 2.717 34 Y HA -0.001 4.548 4.550 -0.002 0.000 0.330 34 Y C -1.336 174.538 175.900 -0.044 0.000 1.217 34 Y CA -1.268 56.816 58.100 -0.027 0.000 1.506 34 Y CB 0.802 39.239 38.460 -0.038 0.000 1.268 34 Y HN -0.069 nan 8.280 nan 0.000 0.561 35 P HA 0.003 nan 4.420 nan 0.000 0.249 35 P C -1.065 176.145 177.300 -0.150 0.000 1.686 35 P CA 0.314 63.266 63.100 -0.247 0.000 0.873 35 P CB -0.267 31.268 31.700 -0.274 0.000 1.828 36 L N 0.668 121.877 121.223 -0.023 0.000 2.346 36 L HA 0.531 4.870 4.340 -0.002 0.000 0.276 36 L C -0.248 176.581 176.870 -0.068 0.000 1.006 36 L CA -1.029 53.809 54.840 -0.004 0.000 0.817 36 L CB 1.615 43.722 42.059 0.080 0.000 1.272 36 L HN -0.202 nan 8.230 nan 0.000 0.421 37 N N 6.330 124.980 118.700 -0.084 0.000 2.438 37 N HA 0.154 4.893 4.740 -0.002 0.000 0.267 37 N C -1.798 173.651 175.510 -0.102 0.000 1.222 37 N CA -1.689 51.315 53.050 -0.078 0.000 0.930 37 N CB 0.960 39.412 38.487 -0.058 0.000 1.083 37 N HN 0.469 nan 8.380 nan 0.000 0.476 38 P HA -0.200 nan 4.420 nan 0.000 0.217 38 P C 0.507 177.760 177.300 -0.078 0.000 1.148 38 P CA 1.548 64.583 63.100 -0.108 0.000 0.828 38 P CB 0.375 32.015 31.700 -0.100 0.000 0.783 39 K N -0.817 119.550 120.400 -0.055 0.000 2.148 39 K HA -0.038 4.281 4.320 -0.002 0.000 0.204 39 K C 2.188 178.776 176.600 -0.019 0.000 1.050 39 K CA 1.475 57.746 56.287 -0.027 0.000 0.942 39 K CB -0.574 31.914 32.500 -0.019 0.000 0.724 39 K HN 0.159 nan 8.250 nan 0.000 0.446 40 T N 1.830 116.357 114.554 -0.045 0.000 2.770 40 T HA -0.100 4.248 4.350 -0.002 0.000 0.263 40 T C 1.697 176.367 174.700 -0.050 0.000 1.039 40 T CA 0.794 62.869 62.100 -0.043 0.000 1.142 40 T CB -0.156 68.667 68.868 -0.075 0.000 0.868 40 T HN 0.071 nan 8.240 nan 0.000 0.435 41 L N 1.349 122.505 121.223 -0.112 0.000 2.046 41 L HA 0.039 4.377 4.340 -0.002 0.000 0.208 41 L C 2.156 179.056 176.870 0.050 0.000 1.077 41 L CA 1.433 56.226 54.840 -0.077 0.000 0.747 41 L CB -0.909 41.063 42.059 -0.144 0.000 0.896 41 L HN 0.194 nan 8.230 nan 0.000 0.432 42 L N -0.322 120.919 121.223 0.030 0.000 2.012 42 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 42 L C 2.305 179.265 176.870 0.149 0.000 1.073 42 L CA 2.362 57.258 54.840 0.092 0.000 0.748 42 L CB -1.081 41.014 42.059 0.060 0.000 0.891 42 L HN 0.526 nan 8.230 nan 0.000 0.431 43 D N -0.953 119.507 120.400 0.101 0.000 2.123 43 D HA -0.238 4.401 4.640 -0.002 0.000 0.196 43 D C 1.824 178.194 176.300 0.118 0.000 0.992 43 D CA 1.332 55.392 54.000 0.101 0.000 0.833 43 D CB 0.148 40.990 40.800 0.070 0.000 0.954 43 D HN 0.472 nan 8.370 nan 0.000 0.455 44 E N -0.298 119.984 120.200 0.136 0.000 2.077 44 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 44 E C 2.031 178.726 176.600 0.159 0.000 0.989 44 E CA 0.547 57.041 56.400 0.156 0.000 0.800 44 E CB -0.527 29.312 29.700 0.232 0.000 0.746 44 E HN 0.488 nan 8.360 nan 0.000 0.452 45 Y N 2.001 122.341 120.300 0.066 0.000 2.145 45 Y HA -0.194 4.354 4.550 -0.002 0.000 0.286 45 Y C 2.131 178.041 175.900 0.017 0.000 1.145 45 Y CA 1.939 60.067 58.100 0.046 0.000 1.148 45 Y CB -0.014 38.482 38.460 0.059 0.000 0.981 45 Y HN 0.056 nan 8.280 nan 0.000 0.507 46 E N 0.136 120.429 120.200 0.154 0.000 2.023 46 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 46 E C 2.233 178.816 176.600 -0.028 0.000 1.003 46 E CA 1.652 58.101 56.400 0.081 0.000 0.809 46 E CB -0.255 29.541 29.700 0.161 0.000 0.755 46 E HN 0.386 nan 8.360 nan 0.000 0.449 47 K N 0.998 121.401 120.400 0.004 0.000 2.032 47 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 47 K C 2.167 178.710 176.600 -0.096 0.000 1.048 47 K CA 1.256 57.530 56.287 -0.022 0.000 0.927 47 K CB -0.131 32.378 32.500 0.014 0.000 0.712 47 K HN 0.075 nan 8.250 nan 0.000 0.441 48 L N 0.736 121.880 121.223 -0.131 0.000 2.093 48 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 48 L C 2.706 179.370 176.870 -0.342 0.000 1.085 48 L CA 1.721 56.447 54.840 -0.190 0.000 0.755 48 L CB -0.794 41.173 42.059 -0.153 0.000 0.904 48 L HN 0.485 nan 8.230 nan 0.000 0.435 49 T N -2.931 111.313 114.554 -0.517 0.000 2.857 49 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 49 T C 2.018 176.208 174.700 -0.849 0.000 1.048 49 T CA 0.669 62.265 62.100 -0.840 0.000 1.139 49 T CB -0.189 68.101 68.868 -0.964 0.000 0.874 49 T HN 0.070 nan 8.240 nan 0.000 0.455 50 R N 1.203 121.470 120.500 -0.389 0.000 2.083 50 R HA -0.034 4.304 4.340 -0.002 0.000 0.237 50 R C 2.593 178.824 176.300 -0.116 0.000 1.137 50 R CA 1.719 57.738 56.100 -0.134 0.000 0.951 50 R CB -0.582 29.709 30.300 -0.015 0.000 0.851 50 R HN 0.472 nan 8.270 nan 0.000 0.434 51 E N -0.034 120.084 120.200 -0.137 0.000 2.077 51 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 51 E C 1.712 178.252 176.600 -0.100 0.000 0.989 51 E CA 1.691 58.036 56.400 -0.092 0.000 0.800 51 E CB -0.297 29.350 29.700 -0.088 0.000 0.746 51 E HN 0.358 nan 8.360 nan 0.000 0.452 52 A N -0.050 122.659 122.820 -0.184 0.000 1.858 52 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 52 A C 2.274 179.909 177.584 0.084 0.000 1.190 52 A CA 1.573 53.549 52.037 -0.101 0.000 0.617 52 A CB -1.162 17.716 19.000 -0.204 0.000 0.827 52 A HN 0.426 nan 8.150 nan 0.000 0.443 53 F N -0.121 119.833 119.950 0.006 0.000 2.161 53 F HA -0.210 4.316 4.527 -0.002 0.000 0.300 53 F C 3.009 178.793 175.800 -0.026 0.000 1.089 53 F CA 0.948 58.920 58.000 -0.047 0.000 1.282 53 F CB -0.234 38.709 39.000 -0.094 0.000 1.010 53 F HN 0.286 nan 8.300 nan 0.000 0.485 54 S N 0.573 116.365 115.700 0.153 0.000 2.374 54 S HA -0.250 4.219 4.470 -0.002 0.000 0.227 54 S C 1.579 176.196 174.600 0.029 0.000 1.037 54 S CA 2.009 60.253 58.200 0.074 0.000 1.024 54 S CB -0.638 62.580 63.200 0.030 0.000 0.861 54 S HN 0.467 nan 8.310 nan 0.000 0.456 55 N N -1.098 117.583 118.700 -0.031 0.000 2.289 55 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 55 N C 0.956 176.338 175.510 -0.214 0.000 1.016 55 N CA 1.342 54.292 53.050 -0.167 0.000 0.872 55 N CB -0.178 38.114 38.487 -0.324 0.000 0.973 55 N HN 0.510 nan 8.380 nan 0.000 0.433 56 Y N 0.908 121.213 120.300 0.008 0.000 2.466 56 Y HA 0.296 4.845 4.550 -0.002 0.000 0.272 56 Y C 1.014 176.966 175.900 0.088 0.000 1.169 56 Y CA -0.689 57.435 58.100 0.040 0.000 1.285 56 Y CB 0.062 38.474 38.460 -0.080 0.000 1.078 56 Y HN -0.053 nan 8.280 nan 0.000 0.523 57 A N 0.596 123.510 122.820 0.157 0.000 2.566 57 A HA 0.333 4.652 4.320 -0.002 0.000 0.245 57 A C 1.702 179.436 177.584 0.250 0.000 1.056 57 A CA 0.966 53.109 52.037 0.177 0.000 0.757 57 A CB -0.858 18.213 19.000 0.118 0.000 0.979 57 A HN 0.911 nan 8.150 nan 0.000 0.508 58 G N 1.992 110.994 108.800 0.337 0.000 2.189 58 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.267 58 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.267 58 G C 0.359 175.539 174.900 0.466 0.000 0.975 58 G CA 1.074 46.396 45.100 0.371 0.000 0.644 58 G HN 0.886 nan 8.290 nan 0.000 0.537 59 K N 0.504 121.189 120.400 0.475 0.000 2.177 59 K HA 0.504 4.823 4.320 -0.002 0.000 0.238 59 K C -2.512 174.315 176.600 0.377 0.000 1.015 59 K CA -2.176 54.382 56.287 0.451 0.000 0.922 59 K CB 0.818 33.537 32.500 0.364 0.000 1.127 59 K HN -0.066 nan 8.250 nan 0.000 0.469 60 P HA -0.126 nan 4.420 nan 0.000 0.267 60 P C -0.982 176.150 177.300 -0.280 0.000 1.201 60 P CA 0.227 63.106 63.100 -0.369 0.000 0.775 60 P CB 0.182 31.715 31.700 -0.278 0.000 0.854 61 Y N 3.365 123.228 120.300 -0.728 0.000 2.597 61 Y HA 0.148 4.697 4.550 -0.002 0.000 0.336 61 Y C 0.601 176.225 175.900 -0.459 0.000 1.216 61 Y CA 0.281 57.830 58.100 -0.919 0.000 1.463 61 Y CB 0.431 38.398 38.460 -0.822 0.000 1.303 61 Y HN 0.253 nan 8.280 nan 0.000 0.576 62 R N 7.142 126.966 120.500 -1.126 0.000 2.621 62 R HA 0.465 4.804 4.340 -0.002 0.000 0.284 62 R C -3.110 172.477 176.300 -1.188 0.000 0.998 62 R CA -2.296 53.287 56.100 -0.862 0.000 0.895 62 R CB 1.885 31.865 30.300 -0.534 0.000 1.195 62 R HN 0.440 nan 8.270 nan 0.000 0.450 63 P HA -0.002 nan 4.420 nan 0.000 0.261 63 P C 0.390 177.480 177.300 -0.350 0.000 1.183 63 P CA 0.372 63.153 63.100 -0.533 0.000 0.761 63 P CB 0.465 32.008 31.700 -0.262 0.000 0.785 64 I N 2.864 123.339 120.570 -0.157 0.000 2.361 64 I HA -0.241 3.927 4.170 -0.002 0.000 0.251 64 I C 2.503 178.470 176.117 -0.250 0.000 1.133 64 I CA 1.179 62.433 61.300 -0.076 0.000 1.413 64 I CB -0.341 37.684 38.000 0.041 0.000 1.073 64 I HN 0.439 nan 8.210 nan 0.000 0.424 65 R N 1.198 121.392 120.500 -0.510 0.000 2.091 65 R HA -0.229 4.110 4.340 -0.002 0.000 0.238 65 R C 1.703 177.518 176.300 -0.809 0.000 1.136 65 R CA 2.261 57.540 56.100 -1.368 0.000 0.959 65 R CB -0.240 29.199 30.300 -1.436 0.000 0.856 65 R HN 0.281 nan 8.270 nan 0.000 0.437 66 D N 0.393 120.508 120.400 -0.476 0.000 2.117 66 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 66 D C 1.955 178.112 176.300 -0.239 0.000 0.982 66 D CA 1.314 55.125 54.000 -0.315 0.000 0.828 66 D CB -0.141 40.503 40.800 -0.260 0.000 0.967 66 D HN 0.357 nan 8.370 nan 0.000 0.464 67 I N 0.991 121.427 120.570 -0.224 0.000 2.252 67 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 67 I C 2.199 178.250 176.117 -0.110 0.000 1.102 67 I CA 1.087 62.299 61.300 -0.146 0.000 1.385 67 I CB -0.193 37.745 38.000 -0.105 0.000 1.064 67 I HN -0.029 nan 8.210 nan 0.000 0.414 68 E N 0.612 120.782 120.200 -0.051 0.000 2.106 68 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 68 E C 2.056 178.769 176.600 0.188 0.000 0.984 68 E CA 0.924 57.395 56.400 0.118 0.000 0.806 68 E CB -0.066 29.895 29.700 0.436 0.000 0.750 68 E HN 0.511 nan 8.360 nan 0.000 0.458 69 E N 0.895 121.136 120.200 0.068 0.000 2.077 69 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 69 E C 2.062 178.569 176.600 -0.155 0.000 0.989 69 E CA 0.916 57.349 56.400 0.055 0.000 0.800 69 E CB 0.009 29.702 29.700 -0.012 0.000 0.746 69 E HN 0.243 nan 8.360 nan 0.000 0.452 70 E N 0.611 120.721 120.200 -0.150 0.000 2.058 70 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 70 E C 0.766 177.271 176.600 -0.158 0.000 0.997 70 E CA 0.736 57.034 56.400 -0.170 0.000 0.801 70 E CB 0.172 29.795 29.700 -0.129 0.000 0.746 70 E HN -0.067 nan 8.360 nan 0.000 0.450 74 K N 1.697 121.976 120.400 -0.202 0.000 2.097 74 K HA 0.026 4.345 4.320 -0.002 0.000 0.205 74 K C 1.713 178.222 176.600 -0.151 0.000 1.050 74 K CA 1.196 57.387 56.287 -0.161 0.000 0.938 74 K CB 0.093 32.519 32.500 -0.125 0.000 0.718 74 K HN 0.090 nan 8.250 nan 0.000 0.442 75 L N 0.288 121.464 121.223 -0.078 0.000 2.109 75 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 75 L C 2.606 179.343 176.870 -0.223 0.000 1.086 75 L CA 0.922 55.778 54.840 0.027 0.000 0.760 75 L CB -0.460 41.774 42.059 0.291 0.000 0.910 75 L HN 0.246 nan 8.230 nan 0.000 0.437 76 A N -0.052 122.446 122.820 -0.536 0.000 1.902 76 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 76 A C 2.233 179.387 177.584 -0.717 0.000 1.181 76 A CA 1.864 53.127 52.037 -1.290 0.000 0.623 76 A CB -0.446 18.091 19.000 -0.770 0.000 0.818 76 A HN 0.436 nan 8.150 nan 0.000 0.443 77 E N -0.284 119.678 120.200 -0.398 0.000 2.051 77 E HA -0.227 4.121 4.350 -0.002 0.000 0.192 77 E C 2.084 178.531 176.600 -0.255 0.000 0.991 77 E CA 1.499 57.740 56.400 -0.265 0.000 0.799 77 E CB -0.120 29.459 29.700 -0.202 0.000 0.748 77 E HN 0.622 nan 8.360 nan 0.000 0.449 78 K N -0.619 119.598 120.400 -0.305 0.000 2.063 78 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 78 K C 1.353 177.668 176.600 -0.475 0.000 1.048 78 K CA 1.610 57.649 56.287 -0.414 0.000 0.928 78 K CB -0.100 32.056 32.500 -0.574 0.000 0.713 78 K HN 0.202 nan 8.250 nan 0.000 0.442 79 Y N -1.049 119.207 120.300 -0.074 0.000 2.462 79 Y HA 0.246 4.795 4.550 -0.002 0.000 0.261 79 Y C 1.442 177.426 175.900 0.141 0.000 1.146 79 Y CA 0.381 58.545 58.100 0.107 0.000 1.283 79 Y CB 1.099 39.766 38.460 0.344 0.000 1.090 79 Y HN 0.374 nan 8.280 nan 0.000 0.526 80 G N 0.226 109.031 108.800 0.009 0.000 2.176 80 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.253 80 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.253 80 G C 0.211 175.063 174.900 -0.080 0.000 0.979 80 G CA 0.143 45.273 45.100 0.049 0.000 0.641 80 G HN 0.339 nan 8.290 nan 0.000 0.530 81 F N 0.014 119.697 119.950 -0.445 0.000 2.378 81 F HA 0.834 5.360 4.527 -0.002 0.000 0.319 81 F C 0.542 176.197 175.800 -0.242 0.000 1.155 81 F CA -1.802 55.772 58.000 -0.710 0.000 1.157 81 F CB 0.698 39.037 39.000 -1.101 0.000 1.252 81 F HN -0.132 nan 8.300 nan 0.000 0.550 82 K N 1.715 122.135 120.400 0.034 0.000 2.276 82 K HA 0.078 4.397 4.320 -0.002 0.000 0.283 82 K C -1.224 175.445 176.600 0.115 0.000 1.044 82 K CA -0.458 55.852 56.287 0.038 0.000 0.944 82 K CB 0.687 33.221 32.500 0.056 0.000 1.012 82 K HN 0.829 nan 8.250 nan 0.000 0.472 83 Y N 6.474 126.747 120.300 -0.046 0.000 2.496 83 Y HA 0.111 4.660 4.550 -0.002 0.000 0.334 83 Y C -1.929 174.009 175.900 0.063 0.000 1.080 83 Y CA -2.167 55.928 58.100 -0.008 0.000 1.355 83 Y CB 0.395 38.809 38.460 -0.077 0.000 1.193 83 Y HN 0.402 nan 8.280 nan 0.000 0.523 84 P HA 0.004 nan 4.420 nan 0.000 0.271 84 P C -0.077 176.816 177.300 -0.679 0.000 1.233 84 P CA 0.094 62.947 63.100 -0.411 0.000 0.764 84 P CB 1.280 32.887 31.700 -0.156 0.000 0.825 85 E N 2.649 122.689 120.200 -0.266 0.000 2.204 85 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 85 E C 0.958 177.584 176.600 0.043 0.000 0.989 85 E CA 1.012 57.373 56.400 -0.066 0.000 0.824 85 E CB -0.125 29.603 29.700 0.046 0.000 0.756 85 E HN 0.595 nan 8.360 nan 0.000 0.477 86 N N 0.048 118.768 118.700 0.034 0.000 2.327 86 N HA -0.042 4.697 4.740 -0.002 0.000 0.231 86 N C 1.145 176.754 175.510 0.164 0.000 1.130 86 N CA -0.267 52.847 53.050 0.107 0.000 0.845 86 N CB -0.842 37.685 38.487 0.067 0.000 1.073 86 N HN 0.090 nan 8.380 nan 0.000 0.496 87 F N 0.383 120.342 119.950 0.015 0.000 2.091 87 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 87 F C 1.931 177.936 175.800 0.341 0.000 1.103 87 F CA 1.282 59.355 58.000 0.122 0.000 1.228 87 F CB -0.014 39.081 39.000 0.158 0.000 0.984 87 F HN 0.168 nan 8.300 nan 0.000 0.477 88 W N 1.411 122.700 121.300 -0.017 0.000 2.392 88 W HA -0.172 4.487 4.660 -0.002 0.000 0.279 88 W C 2.118 178.622 176.519 -0.025 0.000 1.225 88 W CA 1.504 58.780 57.345 -0.115 0.000 1.233 88 W CB -0.135 29.343 29.460 0.030 0.000 1.122 88 W HN 0.208 nan 8.180 nan 0.000 0.561 89 E N 0.300 120.563 120.200 0.104 0.000 2.072 89 E HA -0.211 4.138 4.350 -0.002 0.000 0.190 89 E C 2.055 178.621 176.600 -0.056 0.000 0.982 89 E CA 1.337 57.742 56.400 0.009 0.000 0.803 89 E CB -0.322 29.406 29.700 0.046 0.000 0.755 89 E HN 0.311 nan 8.360 nan 0.000 0.453 90 I N 0.766 121.308 120.570 -0.047 0.000 2.226 90 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 90 I C 2.671 178.726 176.117 -0.104 0.000 1.100 90 I CA 1.049 62.314 61.300 -0.058 0.000 1.374 90 I CB -0.419 37.573 38.000 -0.013 0.000 1.057 90 I HN 0.255 nan 8.210 nan 0.000 0.413 91 H N 1.077 119.924 119.070 -0.370 0.000 2.352 91 H HA -0.213 4.342 4.556 -0.002 0.000 0.299 91 H C 2.132 177.368 175.328 -0.154 0.000 1.097 91 H CA 1.979 57.804 56.048 -0.372 0.000 1.311 91 H CB -0.082 29.194 29.762 -0.810 0.000 1.377 91 H HN 0.225 nan 8.280 nan 0.000 0.504 92 L N 1.311 122.477 121.223 -0.094 0.000 2.044 92 L HA 0.007 4.346 4.340 -0.002 0.000 0.205 92 L C 1.838 178.600 176.870 -0.179 0.000 1.075 92 L CA 1.167 55.847 54.840 -0.267 0.000 0.747 92 L CB -0.677 41.085 42.059 -0.496 0.000 0.903 92 L HN 0.078 nan 8.230 nan 0.000 0.435 96 Q N 0.613 120.378 119.800 -0.057 0.000 2.079 96 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 96 Q C 1.971 177.925 176.000 -0.077 0.000 0.974 96 Q CA 1.773 57.551 55.803 -0.040 0.000 0.840 96 Q CB 0.163 28.849 28.738 -0.087 0.000 0.898 96 Q HN 0.101 nan 8.270 nan 0.000 0.430 97 R N 0.019 120.424 120.500 -0.159 0.000 2.093 97 R HA -0.104 4.235 4.340 -0.002 0.000 0.224 97 R C 0.802 176.775 176.300 -0.543 0.000 1.101 97 R CA 1.521 57.400 56.100 -0.370 0.000 0.979 97 R CB -0.129 29.868 30.300 -0.506 0.000 0.877 97 R HN 0.275 nan 8.270 nan 0.000 0.441 98 Y N -0.701 119.554 120.300 -0.076 0.000 2.467 98 Y HA 0.456 5.005 4.550 -0.002 0.000 0.250 98 Y C 0.979 176.831 175.900 -0.079 0.000 1.155 98 Y CA -0.129 57.919 58.100 -0.085 0.000 1.249 98 Y CB 0.224 38.612 38.460 -0.120 0.000 1.146 98 Y HN 0.107 nan 8.280 nan 0.000 0.524 99 G N 1.906 110.739 108.800 0.055 0.000 2.432 99 G HA2 0.334 4.293 3.960 -0.002 0.000 0.239 99 G HA3 0.334 4.293 3.960 -0.002 0.000 0.239 99 G C -0.328 174.591 174.900 0.031 0.000 1.291 99 G CA -0.324 44.822 45.100 0.077 0.000 0.863 99 G HN 0.409 nan 8.290 nan 0.000 0.560 100 E N 1.812 121.997 120.200 -0.024 0.000 2.275 100 E HA 0.489 4.838 4.350 -0.002 0.000 0.270 100 E C -0.893 175.629 176.600 -0.131 0.000 0.882 100 E CA -0.955 55.410 56.400 -0.057 0.000 0.758 100 E CB 1.743 31.406 29.700 -0.061 0.000 1.195 100 E HN 0.313 nan 8.360 nan 0.000 0.419 101 L N 2.362 123.533 121.223 -0.087 0.000 2.421 101 L HA 0.331 4.670 4.340 -0.002 0.000 0.263 101 L C -0.173 176.623 176.870 -0.122 0.000 1.122 101 L CA -1.071 53.707 54.840 -0.102 0.000 0.804 101 L CB 0.327 42.386 42.059 -0.000 0.000 1.150 101 L HN 0.595 nan 8.230 nan 0.000 0.457 102 Y N 2.383 122.688 120.300 0.008 0.000 2.578 102 Y HA 0.004 4.553 4.550 -0.002 0.000 0.339 102 Y C -1.067 174.834 175.900 0.001 0.000 1.231 102 Y CA -1.454 56.650 58.100 0.006 0.000 1.461 102 Y CB -0.152 38.314 38.460 0.010 0.000 1.323 102 Y HN 0.454 nan 8.280 nan 0.000 0.590 103 P HA -0.266 nan 4.420 nan 0.000 0.217 103 P C 0.712 178.048 177.300 0.061 0.000 1.151 103 P CA 2.078 65.230 63.100 0.087 0.000 0.849 103 P CB 0.282 32.029 31.700 0.078 0.000 0.787 104 E N -0.009 120.233 120.200 0.070 0.000 2.479 104 E HA 0.022 4.371 4.350 -0.002 0.000 0.193 104 E C 1.713 178.317 176.600 0.006 0.000 1.049 104 E CA 0.060 56.477 56.400 0.029 0.000 0.870 104 E CB -1.000 28.712 29.700 0.020 0.000 0.944 104 E HN 0.037 nan 8.360 nan 0.000 0.492 105 V N 1.392 121.320 119.914 0.022 0.000 2.219 105 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 105 V C 2.596 178.632 176.094 -0.097 0.000 1.053 105 V CA 2.041 64.320 62.300 -0.036 0.000 1.009 105 V CB -0.632 31.196 31.823 0.009 0.000 0.636 105 V HN 0.173 nan 8.190 nan 0.000 0.445 106 V N -0.170 119.702 119.914 -0.070 0.000 2.287 106 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 106 V C 2.466 178.505 176.094 -0.091 0.000 1.053 106 V CA 2.461 64.706 62.300 -0.092 0.000 1.027 106 V CB -0.713 31.073 31.823 -0.061 0.000 0.646 106 V HN 0.719 nan 8.190 nan 0.000 0.447 107 E N 0.021 120.185 120.200 -0.059 0.000 2.070 107 E HA -0.231 4.117 4.350 -0.002 0.000 0.197 107 E C 2.189 178.755 176.600 -0.057 0.000 1.004 107 E CA 2.123 58.495 56.400 -0.047 0.000 0.805 107 E CB -0.088 29.596 29.700 -0.026 0.000 0.744 107 E HN 0.430 nan 8.360 nan 0.000 0.451 108 V N 1.260 121.134 119.914 -0.066 0.000 2.307 108 V HA -0.259 3.859 4.120 -0.002 0.000 0.245 108 V C 2.504 178.535 176.094 -0.104 0.000 1.045 108 V CA 1.549 63.812 62.300 -0.061 0.000 1.024 108 V CB -0.459 31.331 31.823 -0.054 0.000 0.651 108 V HN 0.325 nan 8.190 nan 0.000 0.449 109 L N -0.654 120.442 121.223 -0.212 0.000 2.017 109 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 109 L C 2.757 179.517 176.870 -0.182 0.000 1.073 109 L CA 1.487 56.157 54.840 -0.284 0.000 0.745 109 L CB -0.705 41.085 42.059 -0.448 0.000 0.894 109 L HN 0.219 nan 8.230 nan 0.000 0.432 110 K N 0.243 120.554 120.400 -0.148 0.000 2.032 110 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 110 K C 2.411 178.973 176.600 -0.062 0.000 1.048 110 K CA 1.908 58.132 56.287 -0.105 0.000 0.927 110 K CB -0.502 31.948 32.500 -0.085 0.000 0.712 110 K HN 0.448 nan 8.250 nan 0.000 0.441 111 S N 1.021 116.698 115.700 -0.038 0.000 2.382 111 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 111 S C 2.194 176.815 174.600 0.036 0.000 1.027 111 S CA 1.011 59.210 58.200 -0.003 0.000 0.991 111 S CB -0.554 62.653 63.200 0.011 0.000 0.823 111 S HN 0.234 nan 8.310 nan 0.000 0.469 112 L N 0.347 121.606 121.223 0.061 0.000 2.217 112 L HA 0.131 4.470 4.340 -0.002 0.000 0.211 112 L C 1.266 178.199 176.870 0.105 0.000 1.107 112 L CA 0.477 55.422 54.840 0.174 0.000 0.783 112 L CB -0.391 41.781 42.059 0.188 0.000 0.919 112 L HN 0.115 nan 8.230 nan 0.000 0.442 113 K N 0.674 121.071 120.400 -0.006 0.000 2.485 113 K HA 0.122 4.440 4.320 -0.002 0.000 0.277 113 K C 1.066 177.632 176.600 -0.056 0.000 0.990 113 K CA 1.033 57.287 56.287 -0.054 0.000 0.994 113 K CB 0.575 33.016 32.500 -0.099 0.000 0.906 113 K HN 0.274 nan 8.250 nan 0.000 0.488 114 G N 3.493 112.251 108.800 -0.071 0.000 2.579 114 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.222 114 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.222 114 G C 1.079 175.892 174.900 -0.145 0.000 1.201 114 G CA 0.544 45.592 45.100 -0.087 0.000 0.710 114 G HN 0.550 nan 8.290 nan 0.000 0.516 115 K N -0.469 119.802 120.400 -0.216 0.000 2.128 115 K HA 0.391 4.709 4.320 -0.002 0.000 0.202 115 K C 0.462 176.591 176.600 -0.784 0.000 1.050 115 K CA 0.912 56.887 56.287 -0.520 0.000 0.966 115 K CB 0.096 32.212 32.500 -0.641 0.000 0.759 115 K HN 0.498 nan 8.250 nan 0.000 0.454 116 Y N -1.107 119.185 120.300 -0.013 0.000 2.602 116 Y HA 0.289 4.838 4.550 -0.001 0.000 0.342 116 Y C -0.410 175.486 175.900 -0.005 0.000 1.029 116 Y CA -1.799 56.301 58.100 -0.001 0.000 1.080 116 Y CB 0.925 39.380 38.460 -0.008 0.000 1.284 116 Y HN -0.060 nan 8.280 nan 0.000 0.485 117 H N 0.552 119.675 119.070 0.089 0.000 2.767 117 H HA 0.513 5.067 4.556 -0.002 0.000 0.316 117 H C -1.304 173.983 175.328 -0.069 0.000 1.059 117 H CA -0.121 55.919 56.048 -0.012 0.000 1.461 117 H CB 0.526 30.258 29.762 -0.051 0.000 1.475 117 H HN 0.400 nan 8.280 nan 0.000 0.531 118 V N 6.164 125.852 119.914 -0.377 0.000 2.347 118 V HA 0.511 4.630 4.120 -0.002 0.000 0.280 118 V C 0.818 176.860 176.094 -0.087 0.000 1.021 118 V CA 0.188 62.405 62.300 -0.139 0.000 0.847 118 V CB 1.038 32.799 31.823 -0.103 0.000 0.990 118 V HN 1.013 nan 8.190 nan 0.000 0.444 122 T N 2.851 117.458 114.554 0.087 0.000 2.923 122 T HA 0.369 4.718 4.350 -0.002 0.000 0.311 122 T C -1.745 173.017 174.700 0.104 0.000 1.183 122 T CA -0.533 61.652 62.100 0.142 0.000 1.020 122 T CB 1.894 70.867 68.868 0.174 0.000 1.165 122 T HN 0.425 nan 8.240 nan 0.000 0.482 123 D N 2.871 123.360 120.400 0.149 0.000 2.352 123 D HA 0.604 5.243 4.640 -0.002 0.000 0.245 123 D C -0.534 175.881 176.300 0.191 0.000 1.224 123 D CA 0.417 54.549 54.000 0.220 0.000 0.879 123 D CB 0.924 41.839 40.800 0.191 0.000 1.057 123 D HN 0.452 nan 8.370 nan 0.000 0.491 124 S N 1.371 117.195 115.700 0.206 0.000 2.567 124 S HA 0.227 4.696 4.470 -0.002 0.000 0.270 124 S C -1.357 173.366 174.600 0.205 0.000 1.152 124 S CA -0.983 57.333 58.200 0.193 0.000 0.835 124 S CB 1.923 65.220 63.200 0.162 0.000 1.115 124 S HN 0.204 nan 8.310 nan 0.000 0.459 125 D N 1.978 122.515 120.400 0.228 0.000 2.317 125 D HA 0.319 4.958 4.640 -0.002 0.000 0.252 125 D C 1.028 177.434 176.300 0.177 0.000 1.174 125 D CA 0.113 54.254 54.000 0.236 0.000 0.866 125 D CB 1.215 42.184 40.800 0.282 0.000 1.127 125 D HN 0.427 nan 8.370 nan 0.000 0.467 126 T N 1.788 116.384 114.554 0.071 0.000 2.635 126 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 126 T C 1.653 176.401 174.700 0.080 0.000 1.040 126 T CA 1.375 63.498 62.100 0.037 0.000 1.156 126 T CB -0.027 68.823 68.868 -0.030 0.000 0.863 126 T HN 0.547 nan 8.240 nan 0.000 0.430 127 E N -0.254 120.010 120.200 0.105 0.000 2.051 127 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 127 E C 2.052 178.737 176.600 0.141 0.000 0.991 127 E CA 1.106 57.568 56.400 0.104 0.000 0.799 127 E CB -0.277 29.490 29.700 0.111 0.000 0.748 127 E HN 0.680 nan 8.360 nan 0.000 0.449 128 Y N 0.882 121.237 120.300 0.092 0.000 2.145 128 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 128 Y C 1.215 177.161 175.900 0.076 0.000 1.145 128 Y CA 0.830 58.977 58.100 0.079 0.000 1.148 128 Y CB -0.108 38.436 38.460 0.140 0.000 0.981 128 Y HN 0.157 nan 8.280 nan 0.000 0.507 132 H N 0.383 119.348 119.070 -0.175 0.000 2.326 132 H HA 0.066 4.621 4.556 -0.002 0.000 0.301 132 H C 1.857 177.185 175.328 0.000 0.000 1.081 132 H CA 1.618 57.629 56.048 -0.062 0.000 1.334 132 H CB 0.017 29.831 29.762 0.088 0.000 1.385 132 H HN 0.415 nan 8.280 nan 0.000 0.504 133 L N 0.206 121.420 121.223 -0.015 0.000 2.141 133 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 133 L C 2.283 179.147 176.870 -0.011 0.000 1.094 133 L CA 0.855 55.625 54.840 -0.117 0.000 0.763 133 L CB -0.309 41.614 42.059 -0.226 0.000 0.908 133 L HN 0.436 nan 8.230 nan 0.000 0.437 134 D N 0.348 120.747 120.400 -0.002 0.000 2.097 134 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 134 D C 2.155 178.464 176.300 0.015 0.000 0.984 134 D CA 1.446 55.447 54.000 0.002 0.000 0.826 134 D CB 0.349 41.142 40.800 -0.012 0.000 0.973 134 D HN 0.299 nan 8.370 nan 0.000 0.460 135 A N 0.707 123.546 122.820 0.033 0.000 1.972 135 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 135 A C 1.987 179.602 177.584 0.052 0.000 1.169 135 A CA 0.824 52.881 52.037 0.032 0.000 0.635 135 A CB -0.313 18.709 19.000 0.036 0.000 0.810 135 A HN 0.197 nan 8.150 nan 0.000 0.446 136 L N -1.318 119.958 121.223 0.089 0.000 2.478 136 L HA 0.169 4.508 4.340 -0.002 0.000 0.223 136 L C 1.826 178.721 176.870 0.041 0.000 1.140 136 L CA 1.272 56.160 54.840 0.081 0.000 0.842 136 L CB -1.221 40.906 42.059 0.114 0.000 0.953 136 L HN 0.690 nan 8.230 nan 0.000 0.452 137 G N 0.296 109.112 108.800 0.026 0.000 2.137 137 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.237 137 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.237 137 G C 0.917 175.822 174.900 0.008 0.000 1.002 137 G CA 0.591 45.696 45.100 0.009 0.000 0.702 137 G HN 0.531 nan 8.290 nan 0.000 0.515 138 I N -3.169 117.420 120.570 0.032 0.000 4.154 138 I HA 0.462 4.630 4.170 -0.002 0.000 0.334 138 I C 1.862 178.054 176.117 0.124 0.000 1.371 138 I CA 0.547 61.876 61.300 0.048 0.000 1.110 138 I CB 0.152 38.206 38.000 0.090 0.000 1.085 138 I HN 0.057 nan 8.210 nan 0.000 0.398 139 K N 2.063 122.518 120.400 0.091 0.000 2.089 139 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 139 K C 1.093 177.781 176.600 0.147 0.000 1.048 139 K CA 2.373 58.727 56.287 0.112 0.000 0.926 139 K CB -0.068 32.448 32.500 0.026 0.000 0.714 139 K HN 0.406 nan 8.250 nan 0.000 0.448 140 D N 0.363 120.798 120.400 0.059 0.000 2.349 140 D HA -0.038 4.601 4.640 -0.002 0.000 0.224 140 D C 1.174 177.451 176.300 -0.039 0.000 1.029 140 D CA 0.496 54.508 54.000 0.021 0.000 0.879 140 D CB 0.223 41.020 40.800 -0.006 0.000 0.906 140 D HN 0.310 nan 8.370 nan 0.000 0.528 141 L N -0.412 120.741 121.223 -0.116 0.000 2.591 141 L HA 0.130 4.469 4.340 -0.002 0.000 0.228 141 L C 0.126 176.673 176.870 -0.538 0.000 1.133 141 L CA 0.116 54.752 54.840 -0.338 0.000 0.880 141 L CB -0.060 41.720 42.059 -0.464 0.000 1.033 141 L HN -0.165 nan 8.230 nan 0.000 0.450 142 F N -0.665 119.239 119.950 -0.076 0.000 2.450 142 F HA 0.217 4.743 4.527 -0.002 0.000 0.332 142 F C 1.272 177.006 175.800 -0.111 0.000 1.093 142 F CA -0.675 57.273 58.000 -0.086 0.000 1.003 142 F CB 1.110 40.083 39.000 -0.044 0.000 1.151 142 F HN -0.138 nan 8.300 nan 0.000 0.474 143 D N 0.356 120.718 120.400 -0.064 0.000 2.249 143 D HA -0.018 4.620 4.640 -0.002 0.000 0.205 143 D C 0.320 176.650 176.300 0.050 0.000 0.962 143 D CA 0.980 54.882 54.000 -0.164 0.000 0.860 143 D CB 0.338 40.755 40.800 -0.638 0.000 0.955 143 D HN 0.427 nan 8.370 nan 0.000 0.505 144 S N -0.462 115.331 115.700 0.154 0.000 2.537 144 S HA 0.641 5.110 4.470 -0.002 0.000 0.270 144 S C -0.966 173.762 174.600 0.213 0.000 1.142 144 S CA -0.931 57.434 58.200 0.276 0.000 0.870 144 S CB 1.955 65.450 63.200 0.491 0.000 1.112 144 S HN 0.004 nan 8.310 nan 0.000 0.466 145 I N 1.742 122.375 120.570 0.104 0.000 2.512 145 I HA 0.460 4.629 4.170 -0.002 0.000 0.287 145 I C -0.880 175.239 176.117 0.003 0.000 1.069 145 I CA -0.383 60.904 61.300 -0.022 0.000 1.056 145 I CB 2.539 40.457 38.000 -0.137 0.000 1.229 145 I HN 0.701 nan 8.210 nan 0.000 0.429 146 T N 3.341 117.896 114.554 0.002 0.000 2.848 146 T HA 0.595 4.943 4.350 -0.002 0.000 0.285 146 T C -0.141 174.516 174.700 -0.071 0.000 0.995 146 T CA -0.607 61.474 62.100 -0.032 0.000 0.970 146 T CB 1.904 70.752 68.868 -0.033 0.000 0.976 146 T HN 0.728 nan 8.240 nan 0.000 0.441 147 T N -1.515 112.978 114.554 -0.101 0.000 2.930 147 T HA 0.493 4.842 4.350 -0.002 0.000 0.290 147 T C 1.513 176.107 174.700 -0.176 0.000 1.052 147 T CA -0.351 61.684 62.100 -0.109 0.000 1.017 147 T CB 1.504 70.310 68.868 -0.104 0.000 1.137 147 T HN 0.400 nan 8.240 nan 0.000 0.511 148 S N -0.248 115.358 115.700 -0.157 0.000 2.423 148 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 148 S C 1.683 175.933 174.600 -0.584 0.000 1.014 148 S CA 1.054 59.112 58.200 -0.238 0.000 0.965 148 S CB -0.703 62.468 63.200 -0.049 0.000 0.785 148 S HN 0.854 nan 8.310 nan 0.000 0.495 149 E N 1.468 121.181 120.200 -0.812 0.000 2.106 149 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 149 E C 1.965 178.158 176.600 -0.677 0.000 0.984 149 E CA 1.251 56.840 56.400 -1.353 0.000 0.806 149 E CB -0.094 29.034 29.700 -0.953 0.000 0.750 149 E HN 0.741 nan 8.360 nan 0.000 0.458 150 E N 0.023 119.985 120.200 -0.396 0.000 2.047 150 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 150 E C 2.010 178.484 176.600 -0.209 0.000 0.987 150 E CA 0.923 57.176 56.400 -0.245 0.000 0.799 150 E CB -0.099 29.505 29.700 -0.159 0.000 0.752 150 E HN 0.306 nan 8.360 nan 0.000 0.449 151 A N 0.189 122.889 122.820 -0.201 0.000 2.014 151 A HA 0.087 4.406 4.320 -0.002 0.000 0.218 151 A C 1.985 179.511 177.584 -0.098 0.000 1.163 151 A CA 1.303 53.275 52.037 -0.109 0.000 0.652 151 A CB -0.499 18.450 19.000 -0.085 0.000 0.808 151 A HN 0.399 nan 8.150 nan 0.000 0.449 152 G N -3.187 105.433 108.800 -0.300 0.000 2.157 152 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.248 152 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.248 152 G C -0.002 174.389 174.900 -0.849 0.000 0.979 152 G CA 0.407 45.212 45.100 -0.492 0.000 0.650 152 G HN 0.543 nan 8.290 nan 0.000 0.529 153 F N -1.147 118.600 119.950 -0.339 0.000 2.631 153 F HA 0.721 5.246 4.527 -0.002 0.000 0.308 153 F C 0.125 175.789 175.800 -0.227 0.000 1.097 153 F CA -1.373 56.425 58.000 -0.337 0.000 0.952 153 F CB 1.214 39.887 39.000 -0.546 0.000 1.307 153 F HN -0.039 nan 8.300 nan 0.000 0.450 154 F N 1.430 121.510 119.950 0.216 0.000 2.379 154 F HA 0.421 4.947 4.527 -0.002 0.000 0.332 154 F C 0.595 176.491 175.800 0.160 0.000 1.096 154 F CA -0.895 57.197 58.000 0.153 0.000 1.105 154 F CB 1.017 40.111 39.000 0.157 0.000 1.189 154 F HN 0.215 nan 8.300 nan 0.000 0.515 155 K N 3.116 123.696 120.400 0.300 0.000 2.440 155 K HA 0.029 4.347 4.320 -0.002 0.000 0.270 155 K C -1.841 174.928 176.600 0.282 0.000 0.980 155 K CA -1.064 55.361 56.287 0.232 0.000 0.953 155 K CB 0.158 32.778 32.500 0.200 0.000 0.925 155 K HN 0.310 nan 8.250 nan 0.000 0.497 156 P HA -0.045 nan 4.420 nan 0.000 0.253 156 P C -0.497 177.000 177.300 0.329 0.000 1.459 156 P CA 0.122 63.426 63.100 0.340 0.000 0.908 156 P CB 0.013 31.845 31.700 0.220 0.000 1.470 157 H N 3.364 122.546 119.070 0.187 0.000 3.064 157 H HA 0.008 4.563 4.556 -0.002 0.000 0.329 157 H C -1.065 174.324 175.328 0.102 0.000 1.020 157 H CA -0.473 55.621 56.048 0.077 0.000 1.402 157 H CB 0.970 30.753 29.762 0.036 0.000 1.379 157 H HN 0.039 nan 8.280 nan 0.000 0.594 158 P HA -0.121 nan 4.420 nan 0.000 0.220 158 P C 1.454 178.846 177.300 0.154 0.000 1.148 158 P CA 0.876 64.039 63.100 0.104 0.000 0.803 158 P CB 0.277 31.922 31.700 -0.093 0.000 0.782 159 R N -0.222 120.411 120.500 0.222 0.000 2.105 159 R HA -0.089 4.250 4.340 -0.002 0.000 0.239 159 R C 2.421 178.727 176.300 0.009 0.000 1.135 159 R CA 0.973 57.135 56.100 0.104 0.000 0.967 159 R CB -1.056 29.278 30.300 0.057 0.000 0.861 159 R HN 0.282 nan 8.270 nan 0.000 0.442 160 I N 0.231 120.760 120.570 -0.069 0.000 2.286 160 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 160 I C 1.435 177.304 176.117 -0.413 0.000 1.115 160 I CA 1.393 62.526 61.300 -0.278 0.000 1.392 160 I CB -0.015 37.746 38.000 -0.397 0.000 1.065 160 I HN -0.004 nan 8.210 nan 0.000 0.418 161 F N 1.318 121.173 119.950 -0.158 0.000 2.163 161 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 161 F C 2.447 178.111 175.800 -0.226 0.000 1.094 161 F CA 1.258 59.092 58.000 -0.275 0.000 1.290 161 F CB -0.750 38.080 39.000 -0.283 0.000 1.017 161 F HN 0.056 nan 8.300 nan 0.000 0.483 162 E N 0.223 120.439 120.200 0.027 0.000 2.085 162 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 162 E C 2.120 178.694 176.600 -0.042 0.000 0.994 162 E CA 1.381 57.775 56.400 -0.011 0.000 0.801 162 E CB -0.465 29.236 29.700 0.001 0.000 0.743 162 E HN 0.283 nan 8.360 nan 0.000 0.453 163 L N 0.929 122.118 121.223 -0.058 0.000 2.093 163 L HA -0.084 4.254 4.340 -0.002 0.000 0.208 163 L C 2.188 179.023 176.870 -0.057 0.000 1.085 163 L CA 1.916 56.724 54.840 -0.052 0.000 0.755 163 L CB -0.532 41.491 42.059 -0.059 0.000 0.904 163 L HN 0.037 nan 8.230 nan 0.000 0.435 164 A N -0.347 122.400 122.820 -0.122 0.000 1.902 164 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 164 A C 2.239 179.772 177.584 -0.086 0.000 1.181 164 A CA 1.935 53.896 52.037 -0.126 0.000 0.623 164 A CB -0.911 17.859 19.000 -0.383 0.000 0.818 164 A HN 0.507 nan 8.150 nan 0.000 0.443 165 L N -0.684 120.446 121.223 -0.154 0.000 2.083 165 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 165 L C 2.585 179.463 176.870 0.014 0.000 1.083 165 L CA 1.667 56.487 54.840 -0.034 0.000 0.752 165 L CB -0.442 41.589 42.059 -0.046 0.000 0.899 165 L HN 0.347 nan 8.230 nan 0.000 0.433 166 K N 0.181 120.579 120.400 -0.003 0.000 2.057 166 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 166 K C 2.142 178.751 176.600 0.014 0.000 1.050 166 K CA 1.069 57.359 56.287 0.005 0.000 0.935 166 K CB -0.053 32.447 32.500 -0.000 0.000 0.715 166 K HN 0.255 nan 8.250 nan 0.000 0.439 167 K N 0.423 120.840 120.400 0.029 0.000 2.103 167 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 167 K C 1.947 178.560 176.600 0.023 0.000 1.048 167 K CA 1.340 57.658 56.287 0.052 0.000 0.930 167 K CB -0.042 32.518 32.500 0.101 0.000 0.716 167 K HN 0.110 nan 8.250 nan 0.000 0.444 168 A N 0.246 123.040 122.820 -0.045 0.000 2.178 168 A HA 0.184 4.503 4.320 -0.002 0.000 0.211 168 A C 1.190 178.684 177.584 -0.150 0.000 1.157 168 A CA 0.715 52.557 52.037 -0.326 0.000 0.780 168 A CB -0.097 18.523 19.000 -0.634 0.000 0.828 168 A HN 0.373 nan 8.150 nan 0.000 0.476 169 G N -0.534 108.242 108.800 -0.040 0.000 2.298 169 G HA2 0.010 3.969 3.960 -0.002 0.000 0.287 169 G HA3 0.010 3.969 3.960 -0.002 0.000 0.287 169 G C 0.067 174.970 174.900 0.005 0.000 1.075 169 G CA 0.653 45.748 45.100 -0.009 0.000 0.960 169 G HN 1.845 nan 8.290 nan 0.000 0.502 170 V N -3.660 116.267 119.914 0.023 0.000 3.007 170 V HA 0.910 5.028 4.120 -0.002 0.000 0.311 170 V C 0.113 176.237 176.094 0.050 0.000 1.120 170 V CA -1.273 61.056 62.300 0.049 0.000 0.980 170 V CB 1.856 33.733 31.823 0.090 0.000 1.033 170 V HN 0.613 nan 8.190 nan 0.000 0.429 171 K N 1.955 122.382 120.400 0.045 0.000 2.126 171 K HA 0.634 4.953 4.320 -0.002 0.000 0.257 171 K C 1.287 177.911 176.600 0.040 0.000 1.007 171 K CA -0.133 56.172 56.287 0.031 0.000 0.928 171 K CB 0.971 33.485 32.500 0.023 0.000 1.013 171 K HN 0.876 nan 8.250 nan 0.000 0.473 172 G N 1.601 110.410 108.800 0.016 0.000 2.469 172 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.219 172 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.219 172 G C 1.166 176.081 174.900 0.025 0.000 1.150 172 G CA 0.626 45.730 45.100 0.006 0.000 0.763 172 G HN 0.835 nan 8.290 nan 0.000 0.561 173 E N 1.280 121.492 120.200 0.021 0.000 2.333 173 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 173 E C 1.453 178.080 176.600 0.044 0.000 1.007 173 E CA 0.886 57.302 56.400 0.027 0.000 0.845 173 E CB -0.403 29.309 29.700 0.021 0.000 0.766 173 E HN 0.641 nan 8.360 nan 0.000 0.507 174 E N 0.563 120.798 120.200 0.059 0.000 2.444 174 E HA 0.356 4.705 4.350 -0.002 0.000 0.191 174 E C 0.021 176.682 176.600 0.101 0.000 1.041 174 E CA -0.048 56.397 56.400 0.074 0.000 0.883 174 E CB 0.594 30.341 29.700 0.077 0.000 1.024 174 E HN 0.205 nan 8.360 nan 0.000 0.470 175 A N 0.574 123.463 122.820 0.115 0.000 2.454 175 A HA 0.617 4.936 4.320 -0.002 0.000 0.302 175 A C -0.799 176.868 177.584 0.139 0.000 1.079 175 A CA -0.556 51.592 52.037 0.186 0.000 0.731 175 A CB 1.812 21.026 19.000 0.356 0.000 1.299 175 A HN 0.036 nan 8.150 nan 0.000 0.413 176 V N 1.242 121.243 119.914 0.146 0.000 2.628 176 V HA 0.511 4.630 4.120 -0.002 0.000 0.306 176 V C -1.365 174.850 176.094 0.202 0.000 1.045 176 V CA -0.401 61.942 62.300 0.072 0.000 0.905 176 V CB 1.725 33.487 31.823 -0.102 0.000 0.997 176 V HN 0.819 nan 8.190 nan 0.000 0.436 177 Y N 3.804 124.105 120.300 0.002 0.000 2.376 177 Y HA 0.701 5.250 4.550 -0.002 0.000 0.340 177 Y C -0.612 175.256 175.900 -0.053 0.000 0.965 177 Y CA -1.013 57.102 58.100 0.026 0.000 1.078 177 Y CB 2.002 40.497 38.460 0.059 0.000 1.193 177 Y HN 0.338 nan 8.280 nan 0.000 0.452 178 V N 6.283 125.842 119.914 -0.592 0.000 2.357 178 V HA 0.861 4.980 4.120 -0.002 0.000 0.284 178 V C 0.185 175.932 176.094 -0.579 0.000 1.018 178 V CA -0.045 61.964 62.300 -0.485 0.000 0.841 178 V CB 0.869 32.401 31.823 -0.485 0.000 0.991 178 V HN 0.984 nan 8.190 nan 0.000 0.437 179 G N 2.779 111.372 108.800 -0.345 0.000 2.727 179 G HA2 0.579 4.538 3.960 -0.002 0.000 0.289 179 G HA3 0.579 4.538 3.960 -0.002 0.000 0.289 179 G C -0.469 174.420 174.900 -0.018 0.000 1.418 179 G CA -0.050 44.936 45.100 -0.189 0.000 0.818 179 G HN 0.585 nan 8.290 nan 0.000 0.486 180 D N -1.551 118.881 120.400 0.053 0.000 2.431 180 D HA 0.053 4.692 4.640 -0.002 0.000 0.213 180 D C -0.081 176.276 176.300 0.096 0.000 1.130 180 D CA -0.283 53.762 54.000 0.076 0.000 0.834 180 D CB 0.312 41.170 40.800 0.096 0.000 0.985 180 D HN 0.176 nan 8.370 nan 0.000 0.504 181 N N 1.106 119.867 118.700 0.102 0.000 2.518 181 N HA 0.236 4.975 4.740 -0.002 0.000 0.254 181 N C -2.109 173.454 175.510 0.088 0.000 0.979 181 N CA -1.757 51.346 53.050 0.088 0.000 0.930 181 N CB 2.411 40.955 38.487 0.095 0.000 1.152 181 N HN -0.272 nan 8.380 nan 0.000 0.505 182 P HA -0.171 nan 4.420 nan 0.000 0.216 182 P C 1.369 178.708 177.300 0.065 0.000 1.157 182 P CA 1.032 64.190 63.100 0.096 0.000 0.880 182 P CB 0.555 32.354 31.700 0.165 0.000 0.791 183 V N -0.304 119.613 119.914 0.004 0.000 2.302 183 V HA -0.175 3.944 4.120 -0.002 0.000 0.243 183 V C 2.272 178.408 176.094 0.069 0.000 1.036 183 V CA 1.727 64.038 62.300 0.019 0.000 1.020 183 V CB -0.979 30.823 31.823 -0.034 0.000 0.657 183 V HN 0.089 nan 8.190 nan 0.000 0.453 184 K N -0.142 120.318 120.400 0.099 0.000 2.057 184 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 184 K C 1.840 178.601 176.600 0.267 0.000 1.050 184 K CA 1.654 58.046 56.287 0.176 0.000 0.935 184 K CB -0.188 32.422 32.500 0.183 0.000 0.715 184 K HN 0.473 nan 8.250 nan 0.000 0.439 185 D N 0.264 120.826 120.400 0.270 0.000 2.255 185 D HA -0.056 4.583 4.640 -0.002 0.000 0.224 185 D C 2.158 178.617 176.300 0.264 0.000 0.997 185 D CA 0.842 55.094 54.000 0.419 0.000 0.906 185 D CB -0.661 40.358 40.800 0.366 0.000 1.047 185 D HN 0.136 nan 8.370 nan 0.000 0.458 186 c N 1.192 119.887 118.600 0.159 0.000 2.432 186 c HA 0.027 4.596 4.570 -0.002 0.000 0.277 186 c C 2.775 176.869 174.090 0.006 0.000 1.249 186 c CA 0.908 57.287 56.329 0.084 0.000 1.725 186 c CB -1.263 41.293 42.510 0.076 0.000 2.028 186 c HN 0.462 nan 8.230 nan 0.000 0.477 187 G N 0.580 109.393 108.800 0.021 0.000 2.421 187 G HA2 0.020 3.979 3.960 -0.002 0.000 0.216 187 G HA3 0.020 3.979 3.960 -0.002 0.000 0.216 187 G C 1.799 176.645 174.900 -0.090 0.000 1.171 187 G CA 1.189 46.281 45.100 -0.014 0.000 0.775 187 G HN 0.579 nan 8.290 nan 0.000 0.543 188 G N 0.896 109.642 108.800 -0.090 0.000 2.402 188 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.216 188 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.216 188 G C 2.247 176.592 174.900 -0.924 0.000 1.162 188 G CA 1.934 46.895 45.100 -0.233 0.000 0.777 188 G HN 0.698 nan 8.290 nan 0.000 0.539 189 S N 0.611 115.670 115.700 -1.068 0.000 2.402 189 S HA -0.046 4.422 4.470 -0.002 0.000 0.229 189 S C 2.096 176.385 174.600 -0.519 0.000 1.021 189 S CA 1.699 59.213 58.200 -1.142 0.000 0.974 189 S CB -0.180 62.679 63.200 -0.569 0.000 0.800 189 S HN 0.281 nan 8.310 nan 0.000 0.484 190 K N 2.178 122.397 120.400 -0.302 0.000 2.147 190 K HA 0.035 4.353 4.320 -0.002 0.000 0.205 190 K C 1.640 178.145 176.600 -0.159 0.000 1.049 190 K CA 1.356 57.544 56.287 -0.164 0.000 0.936 190 K CB -0.493 31.951 32.500 -0.094 0.000 0.722 190 K HN 0.345 nan 8.250 nan 0.000 0.446 191 N N 0.042 118.622 118.700 -0.199 0.000 2.364 191 N HA -0.108 4.631 4.740 -0.002 0.000 0.183 191 N C 0.533 175.962 175.510 -0.134 0.000 1.022 191 N CA 0.720 53.682 53.050 -0.147 0.000 0.883 191 N CB 0.094 38.497 38.487 -0.140 0.000 0.965 191 N HN 0.179 nan 8.380 nan 0.000 0.438 192 L N -0.095 121.022 121.223 -0.176 0.000 2.628 192 L HA 0.264 4.602 4.340 -0.002 0.000 0.229 192 L C 1.044 177.859 176.870 -0.091 0.000 1.137 192 L CA 0.114 54.881 54.840 -0.121 0.000 0.909 192 L CB -1.210 40.771 42.059 -0.130 0.000 1.137 192 L HN 0.097 nan 8.230 nan 0.000 0.470 196 S N 3.022 118.795 115.700 0.120 0.000 2.525 196 S HA 0.869 5.337 4.470 -0.002 0.000 0.290 196 S C -0.353 174.329 174.600 0.136 0.000 1.152 196 S CA -0.842 57.424 58.200 0.110 0.000 1.072 196 S CB 0.800 64.048 63.200 0.080 0.000 1.027 196 S HN 0.642 nan 8.310 nan 0.000 0.500 197 I N 2.866 123.464 120.570 0.047 0.000 2.439 197 I HA 0.300 4.469 4.170 -0.002 0.000 0.285 197 I C -1.022 175.073 176.117 -0.038 0.000 1.021 197 I CA -0.850 60.461 61.300 0.018 0.000 1.091 197 I CB 1.795 39.747 38.000 -0.080 0.000 1.242 197 I HN 0.556 nan 8.210 nan 0.000 0.439 198 L N 7.585 128.780 121.223 -0.047 0.000 2.290 198 L HA 0.429 4.767 4.340 -0.002 0.000 0.284 198 L C -0.780 176.033 176.870 -0.094 0.000 1.078 198 L CA -0.233 54.567 54.840 -0.066 0.000 0.815 198 L CB 1.224 43.232 42.059 -0.086 0.000 1.162 198 L HN 0.504 nan 8.230 nan 0.000 0.435 199 L N 5.510 126.702 121.223 -0.050 0.000 2.260 199 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 199 L C -0.921 175.936 176.870 -0.022 0.000 1.057 199 L CA 0.385 55.193 54.840 -0.052 0.000 0.811 199 L CB 0.693 42.732 42.059 -0.033 0.000 1.184 199 L HN 0.688 nan 8.230 nan 0.000 0.429 200 D N 4.058 124.442 120.400 -0.028 0.000 2.405 200 D HA 0.253 4.892 4.640 -0.002 0.000 0.264 200 D C 0.899 177.230 176.300 0.051 0.000 1.240 200 D CA -0.276 53.769 54.000 0.074 0.000 0.893 200 D CB 0.625 41.544 40.800 0.198 0.000 1.198 200 D HN 0.587 nan 8.370 nan 0.000 0.514 201 R N 0.826 121.320 120.500 -0.010 0.000 2.105 201 R HA -0.059 4.280 4.340 -0.002 0.000 0.239 201 R C 0.949 177.267 176.300 0.029 0.000 1.135 201 R CA 0.913 56.988 56.100 -0.043 0.000 0.967 201 R CB 0.312 30.524 30.300 -0.146 0.000 0.861 201 R HN 0.087 nan 8.270 nan 0.000 0.442 202 K N -0.540 119.903 120.400 0.072 0.000 2.399 202 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 202 K C 0.362 177.038 176.600 0.126 0.000 1.023 202 K CA 0.418 56.758 56.287 0.087 0.000 1.127 202 K CB 1.050 33.598 32.500 0.079 0.000 0.856 202 K HN 0.331 nan 8.250 nan 0.000 0.514 203 G N 2.685 111.607 108.800 0.204 0.000 2.372 203 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.297 203 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.297 203 G C 0.216 175.204 174.900 0.148 0.000 1.005 203 G CA 0.473 45.748 45.100 0.292 0.000 1.173 203 G HN 0.476 nan 8.290 nan 0.000 0.511 204 E N -1.021 119.282 120.200 0.171 0.000 2.489 204 E HA 0.122 4.471 4.350 -0.002 0.000 0.204 204 E C 1.521 178.194 176.600 0.121 0.000 1.006 204 E CA 0.144 56.609 56.400 0.108 0.000 0.936 204 E CB 0.464 30.235 29.700 0.118 0.000 1.002 204 E HN 0.522 nan 8.360 nan 0.000 0.488 205 K N 0.471 120.995 120.400 0.208 0.000 2.646 205 K HA 0.275 4.594 4.320 -0.002 0.000 0.206 205 K C 1.006 177.596 176.600 -0.016 0.000 1.069 205 K CA -0.188 56.259 56.287 0.267 0.000 1.067 205 K CB 0.598 33.363 32.500 0.443 0.000 0.807 205 K HN -0.113 nan 8.250 nan 0.000 0.482 206 R N 1.380 121.517 120.500 -0.606 0.000 2.170 206 R HA -0.177 4.162 4.340 -0.002 0.000 0.242 206 R C 1.874 177.751 176.300 -0.705 0.000 1.145 206 R CA 1.382 56.657 56.100 -1.375 0.000 0.984 206 R CB 0.082 29.689 30.300 -1.155 0.000 0.869 206 R HN 0.319 nan 8.270 nan 0.000 0.455 207 E N -0.456 119.435 120.200 -0.515 0.000 2.265 207 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 207 E C 0.346 176.458 176.600 -0.812 0.000 0.996 207 E CA 0.927 56.934 56.400 -0.655 0.000 0.832 207 E CB 0.164 29.391 29.700 -0.789 0.000 0.756 207 E HN 0.343 nan 8.360 nan 0.000 0.491 208 F N -2.150 117.817 119.950 0.028 0.000 2.688 208 F HA 0.148 4.674 4.527 -0.002 0.000 0.310 208 F C 0.799 176.763 175.800 0.273 0.000 1.098 208 F CA -0.867 57.213 58.000 0.132 0.000 1.228 208 F CB 0.183 39.266 39.000 0.138 0.000 1.042 208 F HN 0.028 nan 8.300 nan 0.000 0.557 209 W N 1.870 123.225 121.300 0.093 0.000 2.364 209 W HA -0.186 4.473 4.660 -0.001 0.000 0.281 209 W C 2.090 178.633 176.519 0.039 0.000 1.219 209 W CA 1.287 58.671 57.345 0.065 0.000 1.220 209 W CB -0.881 28.595 29.460 0.026 0.000 1.127 209 W HN 0.205 nan 8.180 nan 0.000 0.556 210 D N -0.041 120.510 120.400 0.252 0.000 2.350 210 D HA -0.152 4.487 4.640 -0.002 0.000 0.216 210 D C 1.276 177.644 176.300 0.113 0.000 0.968 210 D CA 0.892 54.973 54.000 0.135 0.000 0.894 210 D CB -0.443 40.404 40.800 0.079 0.000 0.909 210 D HN 0.093 nan 8.370 nan 0.000 0.520 211 K N -0.175 120.321 120.400 0.161 0.000 2.418 211 K HA 0.072 4.391 4.320 -0.002 0.000 0.195 211 K C 0.570 177.219 176.600 0.082 0.000 1.035 211 K CA 0.057 56.419 56.287 0.125 0.000 1.003 211 K CB 0.088 32.689 32.500 0.168 0.000 0.793 211 K HN 0.258 nan 8.250 nan 0.000 0.494 212 c N 1.041 119.686 118.600 0.075 0.000 2.454 212 c HA 0.296 4.865 4.570 -0.002 0.000 0.336 212 c C 1.596 175.664 174.090 -0.036 0.000 1.189 212 c CA -0.971 55.375 56.329 0.028 0.000 1.877 212 c CB 1.687 44.211 42.510 0.022 0.000 2.348 212 c HN 0.369 nan 8.230 nan 0.000 0.508 213 D N 0.114 120.494 120.400 -0.034 0.000 2.123 213 D HA 0.066 4.705 4.640 -0.002 0.000 0.200 213 D C -0.127 175.864 176.300 -0.515 0.000 0.976 213 D CA 1.652 55.540 54.000 -0.187 0.000 0.831 213 D CB 0.107 40.920 40.800 0.022 0.000 0.974 213 D HN 0.487 nan 8.370 nan 0.000 0.469 214 F N -0.310 119.588 119.950 -0.086 0.000 2.599 214 F HA 0.403 4.929 4.527 -0.001 0.000 0.311 214 F C -0.254 175.418 175.800 -0.214 0.000 1.076 214 F CA -1.134 56.788 58.000 -0.129 0.000 0.937 214 F CB 1.927 40.861 39.000 -0.110 0.000 1.282 214 F HN -0.341 nan 8.300 nan 0.000 0.460 215 I N 3.344 123.828 120.570 -0.143 0.000 2.509 215 I HA 0.662 4.831 4.170 -0.002 0.000 0.293 215 I C -0.585 175.375 176.117 -0.261 0.000 1.020 215 I CA -1.028 60.033 61.300 -0.397 0.000 1.088 215 I CB 1.481 38.851 38.000 -1.051 0.000 1.267 215 I HN 0.431 nan 8.210 nan 0.000 0.430 216 V N 2.118 121.907 119.914 -0.207 0.000 2.962 216 V HA 0.726 4.845 4.120 -0.002 0.000 0.313 216 V C 0.369 176.394 176.094 -0.115 0.000 1.099 216 V CA -0.430 61.794 62.300 -0.127 0.000 0.971 216 V CB 1.832 33.608 31.823 -0.078 0.000 1.028 216 V HN 0.821 nan 8.190 nan 0.000 0.430 217 S N -0.389 115.265 115.700 -0.077 0.000 2.540 217 S HA 0.293 4.762 4.470 -0.002 0.000 0.222 217 S C 0.188 174.740 174.600 -0.080 0.000 1.008 217 S CA 0.309 58.473 58.200 -0.060 0.000 0.939 217 S CB -0.031 63.159 63.200 -0.015 0.000 0.865 217 S HN 0.988 nan 8.310 nan 0.000 0.499 218 D N 0.399 120.758 120.400 -0.068 0.000 2.934 218 D HA 0.326 4.965 4.640 -0.002 0.000 0.230 218 D C 0.580 176.857 176.300 -0.038 0.000 1.204 218 D CA -0.434 53.529 54.000 -0.063 0.000 0.873 218 D CB 1.916 42.694 40.800 -0.036 0.000 1.645 218 D HN 0.089 nan 8.370 nan 0.000 0.502 219 L N 2.673 123.883 121.223 -0.022 0.000 2.275 219 L HA -0.016 4.323 4.340 -0.002 0.000 0.215 219 L C 2.337 179.227 176.870 0.033 0.000 1.119 219 L CA 0.677 55.538 54.840 0.035 0.000 0.790 219 L CB -0.111 41.988 42.059 0.068 0.000 0.919 219 L HN 0.239 nan 8.230 nan 0.000 0.443 220 R N 0.071 120.576 120.500 0.008 0.000 2.285 220 R HA -0.122 4.217 4.340 -0.002 0.000 0.213 220 R C 1.757 178.053 176.300 -0.007 0.000 1.068 220 R CA 0.666 56.768 56.100 0.004 0.000 1.004 220 R CB -0.129 30.171 30.300 -0.000 0.000 0.873 220 R HN 0.454 nan 8.270 nan 0.000 0.467 221 E N 0.121 120.310 120.200 -0.017 0.000 2.347 221 E HA -0.093 4.256 4.350 -0.002 0.000 0.196 221 E C 1.657 178.218 176.600 -0.066 0.000 1.008 221 E CA 0.543 56.922 56.400 -0.036 0.000 0.852 221 E CB 0.243 29.919 29.700 -0.039 0.000 0.783 221 E HN 0.116 nan 8.360 nan 0.000 0.505 222 V N 2.375 122.259 119.914 -0.049 0.000 2.407 222 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 222 V C 2.363 178.386 176.094 -0.118 0.000 1.055 222 V CA 1.436 63.682 62.300 -0.090 0.000 1.049 222 V CB -0.577 31.245 31.823 -0.001 0.000 0.662 222 V HN 0.445 nan 8.190 nan 0.000 0.455 223 I N -0.343 120.191 120.570 -0.059 0.000 2.439 223 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 223 I C 2.120 178.194 176.117 -0.071 0.000 1.139 223 I CA 1.711 62.976 61.300 -0.059 0.000 1.438 223 I CB -1.300 36.707 38.000 0.011 0.000 1.085 223 I HN 0.293 nan 8.210 nan 0.000 0.427 224 K N 1.335 121.695 120.400 -0.067 0.000 2.057 224 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 224 K C 2.284 178.816 176.600 -0.113 0.000 1.050 224 K CA 1.673 57.922 56.287 -0.062 0.000 0.935 224 K CB -0.191 32.283 32.500 -0.043 0.000 0.715 224 K HN 0.351 nan 8.250 nan 0.000 0.439 225 I N 0.697 121.149 120.570 -0.196 0.000 2.226 225 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 225 I C 2.176 178.098 176.117 -0.326 0.000 1.100 225 I CA 1.044 62.130 61.300 -0.357 0.000 1.374 225 I CB -0.264 37.361 38.000 -0.625 0.000 1.057 225 I HN -0.061 nan 8.210 nan 0.000 0.413 226 V N 0.738 120.480 119.914 -0.288 0.000 2.343 226 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 226 V C 2.050 178.066 176.094 -0.129 0.000 1.051 226 V CA 1.918 64.055 62.300 -0.272 0.000 1.036 226 V CB -0.672 30.887 31.823 -0.441 0.000 0.654 226 V HN 0.413 nan 8.190 nan 0.000 0.451 227 D N -0.282 120.079 120.400 -0.065 0.000 2.117 227 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 227 D C 2.152 178.449 176.300 -0.006 0.000 0.982 227 D CA 1.480 55.485 54.000 0.009 0.000 0.828 227 D CB -0.144 40.668 40.800 0.021 0.000 0.967 227 D HN 0.628 nan 8.370 nan 0.000 0.464 228 E N 0.473 120.652 120.200 -0.035 0.000 2.153 228 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 228 E C 2.162 178.762 176.600 0.001 0.000 0.988 228 E CA 0.555 56.947 56.400 -0.012 0.000 0.811 228 E CB -0.030 29.662 29.700 -0.015 0.000 0.746 228 E HN 0.227 nan 8.360 nan 0.000 0.466 229 L N 0.653 121.856 121.223 -0.033 0.000 2.179 229 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 229 L C 1.141 178.021 176.870 0.016 0.000 1.096 229 L CA 0.033 54.872 54.840 -0.002 0.000 0.779 229 L CB -0.218 41.815 42.059 -0.043 0.000 0.922 229 L HN 0.070 nan 8.230 nan 0.000 0.443 230 N N 0.000 118.710 118.700 0.017 0.000 1.763 230 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 230 N CA 0.000 53.077 53.050 0.045 0.000 0.885 230 N CB 0.000 38.538 38.487 0.084 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667