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 2eja_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKNDLLLRSL RGEPIGRFPV WLMRQAGRYM PEYRKIRNRV KNFLELCKNV DATA SEQUENCE DLATEISLLP LKILGVDAII IFSDILVPLE PLGVKVEFVE GEGPKLSWSG DATA SEQUENCE KVSDLKKYDP SQNAYVYEII KRVKEAQDEV PVIGFAGAPF TLLSYLIEGG DATA SEQUENCE ASKDFKSTKL FMWENPKEYK RLMDILTETV LAYLKEQIKA GADVVQIFDS DATA SEQUENCE WVNNLSLEDY GEYVYPYVNY LISELKDFSD TPVIYFFRGS SSFIDLAVDY DATA SEQUENCE RADALSVDWS VDIPELFKIY DKGFQGNLEP AVLYASEEVI EEKTLGLLRR DATA SEQUENCE IPVKTRYVFN LGHGLAPDME LEKVKYLVDL VKSFPLT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N -0.053 120.353 120.400 0.010 0.000 2.147 3 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 3 K C 0.821 177.430 176.600 0.015 0.000 1.049 3 K CA 1.124 57.418 56.287 0.011 0.000 0.936 3 K CB -0.070 32.436 32.500 0.011 0.000 0.722 3 K HN 0.338 nan 8.250 nan 0.000 0.446 4 N N 1.560 120.271 118.700 0.019 0.000 2.479 4 N HA -0.009 4.731 4.740 -0.000 0.000 0.261 4 N C -1.328 174.198 175.510 0.026 0.000 0.979 4 N CA -0.482 52.583 53.050 0.026 0.000 0.930 4 N CB 1.214 39.720 38.487 0.032 0.000 1.172 4 N HN 0.033 nan 8.380 nan 0.000 0.499 5 D N 3.899 124.316 120.400 0.029 0.000 2.623 5 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 5 D C 1.250 177.577 176.300 0.044 0.000 1.294 5 D CA -0.251 53.767 54.000 0.029 0.000 0.824 5 D CB -0.361 40.453 40.800 0.022 0.000 1.070 5 D HN 0.414 nan 8.370 nan 0.000 0.487 6 L N -0.175 121.082 121.223 0.056 0.000 2.043 6 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 6 L C 2.285 179.212 176.870 0.095 0.000 1.075 6 L CA 1.050 55.937 54.840 0.079 0.000 0.752 6 L CB -0.385 41.730 42.059 0.093 0.000 0.891 6 L HN 0.190 nan 8.230 nan 0.000 0.432 7 L N -0.306 120.969 121.223 0.087 0.000 2.012 7 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 7 L C 2.298 179.213 176.870 0.075 0.000 1.073 7 L CA 1.779 56.674 54.840 0.091 0.000 0.748 7 L CB -0.349 41.743 42.059 0.056 0.000 0.891 7 L HN 0.105 nan 8.230 nan 0.000 0.431 8 L N -1.081 120.173 121.223 0.051 0.000 2.056 8 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 8 L C 2.774 179.678 176.870 0.056 0.000 1.078 8 L CA 1.168 56.034 54.840 0.043 0.000 0.749 8 L CB -0.598 41.476 42.059 0.025 0.000 0.901 8 L HN 0.208 nan 8.230 nan 0.000 0.433 9 R N -0.497 120.039 120.500 0.060 0.000 2.081 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 9 R C 2.646 178.999 176.300 0.088 0.000 1.131 9 R CA 1.627 57.766 56.100 0.064 0.000 0.960 9 R CB -0.427 29.909 30.300 0.060 0.000 0.856 9 R HN 0.247 nan 8.270 nan 0.000 0.436 10 S N 0.831 116.599 115.700 0.112 0.000 2.356 10 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 10 S C 1.965 176.649 174.600 0.140 0.000 1.032 10 S CA 0.925 59.215 58.200 0.150 0.000 1.005 10 S CB -0.109 63.204 63.200 0.188 0.000 0.867 10 S HN 0.214 nan 8.310 nan 0.000 0.449 11 L N 0.717 122.011 121.223 0.117 0.000 2.131 11 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 11 L C 2.527 179.449 176.870 0.088 0.000 1.092 11 L CA 1.169 56.072 54.840 0.105 0.000 0.759 11 L CB -0.353 41.757 42.059 0.086 0.000 0.903 11 L HN 0.260 nan 8.230 nan 0.000 0.435 12 R N -0.077 120.468 120.500 0.076 0.000 2.313 12 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 12 R C 1.188 177.529 176.300 0.069 0.000 0.958 12 R CA 0.577 56.714 56.100 0.062 0.000 1.047 12 R CB 0.079 30.407 30.300 0.047 0.000 0.955 12 R HN 0.437 nan 8.270 nan 0.000 0.481 13 G N 1.767 110.620 108.800 0.088 0.000 2.160 13 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 13 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 13 G C -0.205 174.740 174.900 0.075 0.000 1.008 13 G CA 0.223 45.377 45.100 0.091 0.000 0.724 13 G HN 0.403 nan 8.290 nan 0.000 0.514 14 E N 0.247 120.489 120.200 0.070 0.000 2.280 14 E HA 0.464 4.814 4.350 -0.000 0.000 0.261 14 E C -2.310 174.325 176.600 0.058 0.000 1.088 14 E CA -2.119 54.315 56.400 0.055 0.000 0.915 14 E CB 0.918 30.646 29.700 0.046 0.000 1.141 14 E HN 0.128 nan 8.360 nan 0.000 0.433 15 P HA 0.048 nan 4.420 nan 0.000 0.268 15 P C -0.890 176.433 177.300 0.037 0.000 1.205 15 P CA 0.462 63.583 63.100 0.035 0.000 0.771 15 P CB 0.236 31.948 31.700 0.020 0.000 0.858 16 I N -1.659 118.931 120.570 0.033 0.000 2.769 16 I HA 0.584 4.754 4.170 -0.000 0.000 0.298 16 I C 0.935 177.045 176.117 -0.013 0.000 1.128 16 I CA -0.986 60.333 61.300 0.032 0.000 1.031 16 I CB 2.250 40.297 38.000 0.078 0.000 1.235 16 I HN 0.337 nan 8.210 nan 0.000 0.423 17 G N 4.235 113.024 108.800 -0.017 0.000 2.448 17 G HA2 0.081 4.041 3.960 -0.000 0.000 0.218 17 G HA3 0.081 4.041 3.960 -0.000 0.000 0.218 17 G C 0.626 175.469 174.900 -0.094 0.000 1.135 17 G CA 0.318 45.388 45.100 -0.050 0.000 0.784 17 G HN 0.864 nan 8.290 nan 0.000 0.543 18 R N -2.158 118.299 120.500 -0.072 0.000 2.733 18 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 18 R C -1.543 174.761 176.300 0.007 0.000 1.029 18 R CA -1.027 55.006 56.100 -0.112 0.000 0.888 18 R CB 0.334 30.616 30.300 -0.029 0.000 1.251 18 R HN -0.127 nan 8.270 nan 0.000 0.464 19 F N 1.913 121.975 119.950 0.186 0.000 2.443 19 F HA 0.374 4.901 4.527 -0.000 0.000 0.353 19 F C -1.629 174.247 175.800 0.126 0.000 1.101 19 F CA -2.093 56.020 58.000 0.187 0.000 1.226 19 F CB 0.393 39.562 39.000 0.282 0.000 1.140 19 F HN 0.334 nan 8.300 nan 0.000 0.557 20 P HA 0.358 nan 4.420 nan 0.000 0.281 20 P C -1.161 176.274 177.300 0.224 0.000 1.249 20 P CA -0.326 62.906 63.100 0.220 0.000 0.810 20 P CB 2.470 34.284 31.700 0.191 0.000 1.008 21 V N 3.943 124.001 119.914 0.240 0.000 2.888 21 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 21 V C -1.835 174.471 176.094 0.354 0.000 1.114 21 V CA -0.522 61.947 62.300 0.282 0.000 0.940 21 V CB 1.843 33.810 31.823 0.240 0.000 1.021 21 V HN 0.846 nan 8.190 nan 0.000 0.426 22 W N 5.673 127.042 121.300 0.114 0.000 3.137 22 W HA 0.749 5.409 4.660 -0.000 0.000 0.324 22 W C -2.909 173.648 176.519 0.063 0.000 1.253 22 W CA -1.231 56.161 57.345 0.079 0.000 1.183 22 W CB 1.359 30.848 29.460 0.049 0.000 1.424 22 W HN 0.633 nan 8.180 nan 0.000 0.566 23 L N 3.023 124.270 121.223 0.040 0.000 2.385 23 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 23 L C 0.350 177.063 176.870 -0.261 0.000 0.990 23 L CA -1.259 53.424 54.840 -0.262 0.000 0.821 23 L CB 2.205 44.239 42.059 -0.041 0.000 1.279 23 L HN 0.356 nan 8.230 nan 0.000 0.412 24 M N 2.952 122.230 119.600 -0.537 0.000 2.252 24 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 24 M C 0.493 176.716 176.300 -0.129 0.000 1.334 24 M CA 0.524 55.647 55.300 -0.294 0.000 1.071 24 M CB 0.074 32.431 32.600 -0.404 0.000 1.763 24 M HN 0.541 nan 8.290 nan 0.000 0.452 25 R N 0.586 121.065 120.500 -0.036 0.000 3.776 25 R HA -0.238 4.102 4.340 -0.000 0.000 0.312 25 R C 1.067 177.379 176.300 0.020 0.000 1.181 25 R CA 1.023 57.103 56.100 -0.034 0.000 0.836 25 R CB -2.039 28.196 30.300 -0.107 0.000 1.324 25 R HN 0.886 nan 8.270 nan 0.000 0.501 26 Q N -0.389 119.487 119.800 0.127 0.000 2.297 26 Q HA -0.004 4.336 4.340 -0.000 0.000 0.208 26 Q C 0.661 176.850 176.000 0.315 0.000 0.981 26 Q CA 1.577 57.510 55.803 0.216 0.000 0.876 26 Q CB 0.201 29.097 28.738 0.264 0.000 0.921 26 Q HN 0.437 nan 8.270 nan 0.000 0.446 27 A N 0.755 123.740 122.820 0.275 0.000 2.249 27 A HA 0.696 5.016 4.320 -0.000 0.000 0.314 27 A C -0.023 177.673 177.584 0.188 0.000 1.290 27 A CA 0.119 52.349 52.037 0.321 0.000 0.893 27 A CB 1.112 20.345 19.000 0.388 0.000 1.165 27 A HN 0.375 nan 8.150 nan 0.000 0.530 28 G N 1.259 110.085 108.800 0.043 0.000 2.600 28 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 28 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 28 G C 0.308 174.829 174.900 -0.632 0.000 1.408 28 G CA -0.193 44.631 45.100 -0.460 0.000 0.782 28 G HN 0.937 nan 8.290 nan 0.000 0.482 29 R N -1.075 119.067 120.500 -0.597 0.000 2.249 29 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 29 R C 1.778 178.131 176.300 0.088 0.000 1.121 29 R CA 2.557 58.549 56.100 -0.179 0.000 0.997 29 R CB -1.037 29.245 30.300 -0.030 0.000 0.867 29 R HN 0.714 nan 8.270 nan 0.000 0.465 30 Y N -0.352 119.876 120.300 -0.120 0.000 2.639 30 Y HA 0.252 4.802 4.550 -0.000 0.000 0.297 30 Y C 0.075 175.971 175.900 -0.005 0.000 1.151 30 Y CA -0.901 57.176 58.100 -0.039 0.000 1.335 30 Y CB -0.555 37.885 38.460 -0.033 0.000 0.994 30 Y HN -0.001 nan 8.280 nan 0.000 0.548 31 M N 1.927 121.458 119.600 -0.114 0.000 2.129 31 M HA 0.280 4.760 4.480 -0.000 0.000 0.348 31 M C -1.854 174.461 176.300 0.026 0.000 1.116 31 M CA -1.908 53.297 55.300 -0.158 0.000 1.022 31 M CB 1.725 34.236 32.600 -0.148 0.000 1.599 31 M HN -0.214 nan 8.290 nan 0.000 0.449 32 P HA -0.198 nan 4.420 nan 0.000 0.216 32 P C 0.619 177.950 177.300 0.051 0.000 1.153 32 P CA 1.500 64.621 63.100 0.036 0.000 0.858 32 P CB 0.176 31.881 31.700 0.009 0.000 0.789 33 E N -2.066 118.154 120.200 0.033 0.000 2.153 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 33 E C 1.958 178.576 176.600 0.031 0.000 0.988 33 E CA 0.880 57.290 56.400 0.018 0.000 0.811 33 E CB -0.630 29.070 29.700 0.000 0.000 0.746 33 E HN 0.332 nan 8.360 nan 0.000 0.466 34 Y N 1.815 122.092 120.300 -0.038 0.000 2.181 34 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 34 Y C 2.066 177.953 175.900 -0.022 0.000 1.146 34 Y CA 1.537 59.615 58.100 -0.037 0.000 1.164 34 Y CB 0.037 38.504 38.460 0.012 0.000 0.982 34 Y HN -0.164 nan 8.280 nan 0.000 0.515 35 R N 0.239 120.911 120.500 0.287 0.000 2.096 35 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 35 R C 2.217 178.546 176.300 0.048 0.000 1.127 35 R CA 1.593 57.813 56.100 0.199 0.000 0.968 35 R CB -0.244 30.154 30.300 0.162 0.000 0.861 35 R HN 0.341 nan 8.270 nan 0.000 0.440 36 K N 0.510 120.917 120.400 0.012 0.000 2.097 36 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 36 K C 2.116 178.673 176.600 -0.073 0.000 1.050 36 K CA 1.038 57.311 56.287 -0.022 0.000 0.938 36 K CB -0.060 32.428 32.500 -0.019 0.000 0.718 36 K HN 0.196 nan 8.250 nan 0.000 0.442 37 I N 0.679 121.168 120.570 -0.136 0.000 2.286 37 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 37 I C 2.540 178.520 176.117 -0.229 0.000 1.104 37 I CA 0.791 61.968 61.300 -0.204 0.000 1.397 37 I CB -0.128 37.693 38.000 -0.299 0.000 1.072 37 I HN 0.025 nan 8.210 nan 0.000 0.417 38 R N 1.759 122.097 120.500 -0.270 0.000 2.127 38 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 38 R C 1.651 177.914 176.300 -0.062 0.000 1.134 38 R CA 1.605 57.596 56.100 -0.181 0.000 0.975 38 R CB -0.602 29.652 30.300 -0.076 0.000 0.865 38 R HN 0.326 nan 8.270 nan 0.000 0.447 39 N N 0.372 119.049 118.700 -0.039 0.000 2.521 39 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 39 N C 0.944 176.438 175.510 -0.027 0.000 1.146 39 N CA 0.461 53.504 53.050 -0.011 0.000 0.893 39 N CB -0.036 38.453 38.487 0.004 0.000 0.975 39 N HN 0.296 nan 8.380 nan 0.000 0.451 40 R N 0.486 120.952 120.500 -0.056 0.000 2.275 40 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 40 R C 0.356 176.625 176.300 -0.051 0.000 0.989 40 R CA 0.285 56.351 56.100 -0.056 0.000 1.016 40 R CB 0.371 30.624 30.300 -0.079 0.000 0.918 40 R HN 0.058 nan 8.270 nan 0.000 0.473 41 V N -3.062 116.822 119.914 -0.049 0.000 2.876 41 V HA 0.350 4.470 4.120 -0.000 0.000 0.312 41 V C 0.486 176.574 176.094 -0.009 0.000 1.085 41 V CA -1.221 61.054 62.300 -0.041 0.000 0.945 41 V CB 2.452 34.234 31.823 -0.069 0.000 1.017 41 V HN -0.190 nan 8.190 nan 0.000 0.428 42 K N 2.189 122.587 120.400 -0.004 0.000 1.969 42 K HA -0.098 4.222 4.320 -0.000 0.000 0.223 42 K C 1.077 177.704 176.600 0.045 0.000 1.048 42 K CA 2.349 58.647 56.287 0.018 0.000 0.983 42 K CB -0.209 32.298 32.500 0.011 0.000 0.738 42 K HN 1.019 nan 8.250 nan 0.000 0.446 43 N N -0.442 118.287 118.700 0.048 0.000 2.489 43 N HA -0.033 4.707 4.740 -0.000 0.000 0.284 43 N C 0.407 175.986 175.510 0.115 0.000 1.158 43 N CA -0.281 52.832 53.050 0.104 0.000 0.965 43 N CB 0.735 39.282 38.487 0.100 0.000 1.195 43 N HN 0.073 nan 8.380 nan 0.000 0.506 44 F N 0.993 120.962 119.950 0.032 0.000 2.234 44 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 44 F C 1.851 177.566 175.800 -0.142 0.000 1.087 44 F CA 0.683 58.637 58.000 -0.076 0.000 1.340 44 F CB -0.023 38.844 39.000 -0.220 0.000 1.031 44 F HN 0.489 nan 8.300 nan 0.000 0.500 45 L N 0.710 121.962 121.223 0.048 0.000 2.093 45 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 45 L C 2.312 179.080 176.870 -0.171 0.000 1.085 45 L CA 1.934 56.761 54.840 -0.021 0.000 0.755 45 L CB -1.103 41.086 42.059 0.217 0.000 0.904 45 L HN 0.320 nan 8.230 nan 0.000 0.435 46 E N -0.865 119.267 120.200 -0.113 0.000 2.077 46 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 46 E C 2.181 178.665 176.600 -0.194 0.000 0.989 46 E CA 1.284 57.597 56.400 -0.145 0.000 0.800 46 E CB -0.169 29.484 29.700 -0.078 0.000 0.746 46 E HN 0.425 nan 8.360 nan 0.000 0.452 47 L N 0.788 121.886 121.223 -0.208 0.000 2.046 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 47 L C 2.263 179.023 176.870 -0.183 0.000 1.077 47 L CA 1.649 56.357 54.840 -0.219 0.000 0.747 47 L CB -0.729 41.171 42.059 -0.265 0.000 0.896 47 L HN 0.277 nan 8.230 nan 0.000 0.432 48 C N -0.389 118.733 119.300 -0.296 0.000 2.422 48 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 48 C C 2.528 177.375 174.990 -0.238 0.000 1.305 48 C CA 0.831 59.717 59.018 -0.219 0.000 1.757 48 C CB -0.981 26.538 27.740 -0.369 0.000 1.962 48 C HN 0.479 nan 8.230 nan 0.000 0.499 49 K N 0.500 120.631 120.400 -0.449 0.000 2.459 49 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 49 K C 0.595 177.025 176.600 -0.284 0.000 1.030 49 K CA 0.028 55.913 56.287 -0.671 0.000 1.026 49 K CB -0.101 31.940 32.500 -0.764 0.000 0.809 49 K HN 0.368 nan 8.250 nan 0.000 0.504 50 N N 1.621 120.214 118.700 -0.178 0.000 2.482 50 N HA -0.006 4.734 4.740 -0.000 0.000 0.242 50 N C 0.852 176.328 175.510 -0.057 0.000 1.100 50 N CA 0.065 53.049 53.050 -0.110 0.000 0.946 50 N CB 0.994 39.410 38.487 -0.117 0.000 1.227 50 N HN -0.203 nan 8.380 nan 0.000 0.508 51 V N 3.202 123.102 119.914 -0.023 0.000 2.332 51 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 51 V C 1.619 177.710 176.094 -0.006 0.000 1.055 51 V CA 1.619 63.927 62.300 0.013 0.000 1.038 51 V CB -0.298 31.542 31.823 0.028 0.000 0.651 51 V HN 0.566 nan 8.190 nan 0.000 0.450 52 D N 0.219 120.604 120.400 -0.026 0.000 2.092 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 52 D C 2.136 178.400 176.300 -0.060 0.000 0.994 52 D CA 1.405 55.383 54.000 -0.036 0.000 0.828 52 D CB -0.273 40.502 40.800 -0.042 0.000 0.963 52 D HN 0.355 nan 8.370 nan 0.000 0.450 53 L N 0.426 121.595 121.223 -0.090 0.000 2.109 53 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 53 L C 2.531 179.286 176.870 -0.190 0.000 1.086 53 L CA 0.816 55.565 54.840 -0.151 0.000 0.760 53 L CB -0.439 41.507 42.059 -0.188 0.000 0.910 53 L HN -0.046 nan 8.230 nan 0.000 0.437 54 A N -0.074 122.681 122.820 -0.109 0.000 1.933 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 54 A C 2.373 179.969 177.584 0.019 0.000 1.175 54 A CA 2.264 54.295 52.037 -0.010 0.000 0.628 54 A CB -0.816 18.300 19.000 0.193 0.000 0.814 54 A HN 0.355 nan 8.150 nan 0.000 0.444 55 T N -0.175 114.385 114.554 0.009 0.000 2.777 55 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 55 T C 1.780 176.474 174.700 -0.010 0.000 1.040 55 T CA 1.574 63.686 62.100 0.019 0.000 1.141 55 T CB -0.234 68.641 68.868 0.012 0.000 0.868 55 T HN 0.639 nan 8.240 nan 0.000 0.444 56 E N 0.492 120.659 120.200 -0.055 0.000 2.058 56 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 56 E C 2.182 178.736 176.600 -0.076 0.000 0.997 56 E CA 1.036 57.396 56.400 -0.067 0.000 0.801 56 E CB -0.272 29.369 29.700 -0.098 0.000 0.746 56 E HN 0.470 nan 8.360 nan 0.000 0.450 57 I N 0.869 121.347 120.570 -0.154 0.000 2.226 57 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 57 I C 2.375 178.507 176.117 0.025 0.000 1.100 57 I CA 0.795 61.999 61.300 -0.159 0.000 1.374 57 I CB -0.177 37.505 38.000 -0.530 0.000 1.057 57 I HN -0.003 nan 8.210 nan 0.000 0.413 58 S N 0.898 116.642 115.700 0.074 0.000 2.402 58 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 58 S C 1.902 176.560 174.600 0.096 0.000 1.030 58 S CA 1.319 59.602 58.200 0.139 0.000 1.003 58 S CB -0.332 62.949 63.200 0.135 0.000 0.813 58 S HN 0.371 nan 8.310 nan 0.000 0.477 59 L N 0.699 121.956 121.223 0.057 0.000 2.341 59 L HA 0.096 4.436 4.340 -0.000 0.000 0.214 59 L C 2.005 178.905 176.870 0.049 0.000 1.115 59 L CA 0.298 55.165 54.840 0.045 0.000 0.820 59 L CB -0.505 41.568 42.059 0.024 0.000 0.944 59 L HN 0.253 nan 8.230 nan 0.000 0.452 60 L N 0.266 121.520 121.223 0.052 0.000 2.013 60 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 60 L C -0.112 176.796 176.870 0.064 0.000 1.073 60 L CA 1.795 56.666 54.840 0.051 0.000 0.753 60 L CB -1.823 40.276 42.059 0.066 0.000 0.890 60 L HN 0.231 nan 8.230 nan 0.000 0.432 61 P HA -0.199 nan 4.420 nan 0.000 0.216 61 P C 1.705 179.060 177.300 0.091 0.000 1.150 61 P CA 1.062 64.230 63.100 0.114 0.000 0.837 61 P CB 0.024 31.825 31.700 0.169 0.000 0.786 62 L N 0.404 121.675 121.223 0.080 0.000 1.989 62 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 62 L C 2.195 179.093 176.870 0.048 0.000 1.071 62 L CA 2.081 56.959 54.840 0.064 0.000 0.749 62 L CB -1.173 40.916 42.059 0.050 0.000 0.890 62 L HN -0.187 nan 8.230 nan 0.000 0.431 63 K N -0.642 119.780 120.400 0.037 0.000 2.062 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 63 K C 2.089 178.701 176.600 0.020 0.000 1.051 63 K CA 1.798 58.099 56.287 0.024 0.000 0.941 63 K CB -0.163 32.347 32.500 0.016 0.000 0.719 63 K HN 0.460 nan 8.250 nan 0.000 0.440 64 I N 0.721 121.301 120.570 0.017 0.000 2.333 64 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 64 I C 1.931 178.056 176.117 0.014 0.000 1.106 64 I CA 0.863 62.163 61.300 0.000 0.000 1.411 64 I CB 0.064 38.044 38.000 -0.034 0.000 1.082 64 I HN 0.118 nan 8.210 nan 0.000 0.420 65 L N -0.222 121.025 121.223 0.040 0.000 2.408 65 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 65 L C 1.522 178.431 176.870 0.064 0.000 1.081 65 L CA 0.598 55.475 54.840 0.062 0.000 0.840 65 L CB -0.279 41.841 42.059 0.101 0.000 1.002 65 L HN 0.428 nan 8.230 nan 0.000 0.468 66 G N 1.495 110.333 108.800 0.063 0.000 2.160 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 66 G C 0.358 175.306 174.900 0.081 0.000 1.022 66 G CA 0.216 45.353 45.100 0.060 0.000 0.741 66 G HN 0.211 nan 8.290 nan 0.000 0.508 67 V N -2.685 117.294 119.914 0.108 0.000 3.139 67 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 67 V C 1.197 177.371 176.094 0.133 0.000 1.095 67 V CA 0.383 62.772 62.300 0.148 0.000 1.160 67 V CB 0.890 32.841 31.823 0.213 0.000 1.003 67 V HN 0.116 nan 8.190 nan 0.000 0.489 68 D N 1.665 122.160 120.400 0.159 0.000 2.349 68 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 68 D C 0.496 176.845 176.300 0.081 0.000 1.029 68 D CA 1.349 55.423 54.000 0.123 0.000 0.879 68 D CB 0.665 41.552 40.800 0.145 0.000 0.906 68 D HN 0.979 nan 8.370 nan 0.000 0.528 69 A N -0.007 122.855 122.820 0.071 0.000 2.597 69 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 69 A C -1.381 176.173 177.584 -0.049 0.000 1.057 69 A CA -0.651 51.354 52.037 -0.053 0.000 0.674 69 A CB 0.989 19.843 19.000 -0.243 0.000 1.278 69 A HN 0.026 nan 8.150 nan 0.000 0.416 70 I N 1.450 121.967 120.570 -0.087 0.000 2.441 70 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 70 I C -0.535 175.511 176.117 -0.118 0.000 0.994 70 I CA -0.621 60.657 61.300 -0.037 0.000 1.144 70 I CB 1.767 39.772 38.000 0.008 0.000 1.314 70 I HN 0.660 nan 8.210 nan 0.000 0.445 71 I N 7.375 127.908 120.570 -0.062 0.000 2.378 71 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 71 I C 0.117 176.300 176.117 0.109 0.000 0.992 71 I CA -0.878 60.384 61.300 -0.062 0.000 1.154 71 I CB 1.089 39.017 38.000 -0.119 0.000 1.315 71 I HN 0.488 nan 8.210 nan 0.000 0.448 72 I N 4.093 124.763 120.570 0.168 0.000 2.815 72 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 72 I C -0.499 175.809 176.117 0.318 0.000 1.209 72 I CA 0.031 61.464 61.300 0.222 0.000 1.431 72 I CB 0.129 38.236 38.000 0.179 0.000 1.351 72 I HN 0.580 nan 8.210 nan 0.000 0.585 73 F N 6.807 126.853 119.950 0.160 0.000 2.471 73 F HA 0.482 5.009 4.527 0.000 0.000 0.365 73 F C 0.431 176.332 175.800 0.169 0.000 1.095 73 F CA 0.617 58.712 58.000 0.159 0.000 1.174 73 F CB 0.446 39.498 39.000 0.088 0.000 1.105 73 F HN 0.804 nan 8.300 nan 0.000 0.535 74 S N 3.731 119.161 115.700 -0.449 0.000 2.761 74 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 74 S C -2.168 172.342 174.600 -0.149 0.000 1.222 74 S CA -0.738 57.267 58.200 -0.325 0.000 0.954 74 S CB 0.975 64.143 63.200 -0.054 0.000 1.281 74 S HN 0.737 nan 8.310 nan 0.000 0.527 75 D N -0.231 120.175 120.400 0.011 0.000 2.732 75 D HA 0.491 5.131 4.640 -0.000 0.000 0.229 75 D C 1.216 177.588 176.300 0.119 0.000 1.152 75 D CA -0.351 53.718 54.000 0.115 0.000 0.854 75 D CB 1.149 42.034 40.800 0.141 0.000 1.590 75 D HN 0.518 nan 8.370 nan 0.000 0.468 76 I N 0.400 121.048 120.570 0.128 0.000 2.756 76 I HA -0.009 4.161 4.170 -0.000 0.000 0.262 76 I C 0.970 177.010 176.117 -0.128 0.000 1.225 76 I CA 0.775 62.096 61.300 0.035 0.000 1.472 76 I CB -0.242 37.757 38.000 -0.002 0.000 1.094 76 I HN 0.340 nan 8.210 nan 0.000 0.454 77 L N 1.241 122.389 121.223 -0.126 0.000 2.558 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.225 77 L C 2.635 179.422 176.870 -0.138 0.000 1.128 77 L CA 0.337 55.062 54.840 -0.191 0.000 0.868 77 L CB -0.276 41.655 42.059 -0.213 0.000 1.006 77 L HN 0.340 nan 8.230 nan 0.000 0.454 78 V N -1.881 117.981 119.914 -0.086 0.000 2.469 78 V HA -0.097 4.023 4.120 -0.000 0.000 0.251 78 V C -0.212 175.749 176.094 -0.222 0.000 1.064 78 V CA 1.045 63.300 62.300 -0.074 0.000 1.066 78 V CB -2.141 29.698 31.823 0.026 0.000 0.667 78 V HN 0.322 nan 8.190 nan 0.000 0.461 79 P HA 0.021 nan 4.420 nan 0.000 0.237 79 P C 1.759 178.858 177.300 -0.335 0.000 1.178 79 P CA 0.863 63.644 63.100 -0.532 0.000 0.766 79 P CB 0.007 31.099 31.700 -1.013 0.000 0.876 80 L N -0.331 120.720 121.223 -0.287 0.000 2.240 80 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 80 L C 2.737 179.501 176.870 -0.177 0.000 1.106 80 L CA 0.968 55.649 54.840 -0.266 0.000 0.793 80 L CB -0.709 41.173 42.059 -0.295 0.000 0.927 80 L HN 0.034 nan 8.230 nan 0.000 0.446 81 E N 1.020 121.153 120.200 -0.112 0.000 2.051 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 81 E C -0.660 175.925 176.600 -0.026 0.000 0.991 81 E CA 1.152 57.519 56.400 -0.056 0.000 0.799 81 E CB -0.428 29.267 29.700 -0.010 0.000 0.748 81 E HN 0.280 nan 8.360 nan 0.000 0.449 82 P HA -0.112 nan 4.420 nan 0.000 0.225 82 P C 0.735 178.058 177.300 0.040 0.000 1.148 82 P CA 0.959 64.081 63.100 0.037 0.000 0.779 82 P CB 0.024 31.776 31.700 0.085 0.000 0.780 83 L N -2.508 118.718 121.223 0.006 0.000 2.610 83 L HA 0.182 4.522 4.340 -0.000 0.000 0.232 83 L C 1.379 178.221 176.870 -0.047 0.000 1.149 83 L CA 0.759 55.578 54.840 -0.034 0.000 0.872 83 L CB -0.947 41.028 42.059 -0.139 0.000 0.992 83 L HN 0.135 nan 8.230 nan 0.000 0.447 84 G N 0.139 108.918 108.800 -0.034 0.000 2.131 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 84 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 84 G C -0.034 174.861 174.900 -0.008 0.000 0.990 84 G CA -0.163 44.931 45.100 -0.009 0.000 0.671 84 G HN 0.086 nan 8.290 nan 0.000 0.521 85 V N 0.664 120.538 119.914 -0.067 0.000 2.472 85 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 85 V C 0.755 176.820 176.094 -0.049 0.000 1.037 85 V CA -0.737 61.520 62.300 -0.072 0.000 0.908 85 V CB 1.807 33.478 31.823 -0.253 0.000 0.985 85 V HN 0.388 nan 8.190 nan 0.000 0.454 86 K N 3.725 124.122 120.400 -0.006 0.000 2.349 86 K HA 0.443 4.763 4.320 -0.000 0.000 0.288 86 K C -1.075 175.488 176.600 -0.062 0.000 1.058 86 K CA -0.256 56.020 56.287 -0.019 0.000 0.953 86 K CB 0.885 33.388 32.500 0.005 0.000 0.997 86 K HN 0.506 nan 8.250 nan 0.000 0.477 87 V N 5.351 125.215 119.914 -0.084 0.000 2.357 87 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 87 V C -0.549 175.439 176.094 -0.178 0.000 1.018 87 V CA -0.618 61.579 62.300 -0.172 0.000 0.841 87 V CB 1.171 32.911 31.823 -0.139 0.000 0.991 87 V HN 0.858 nan 8.190 nan 0.000 0.437 88 E N 3.875 123.896 120.200 -0.299 0.000 2.312 88 E HA 0.646 4.996 4.350 -0.000 0.000 0.267 88 E C -1.696 174.646 176.600 -0.430 0.000 0.894 88 E CA -0.700 55.586 56.400 -0.189 0.000 0.773 88 E CB 2.761 32.418 29.700 -0.070 0.000 1.241 88 E HN 0.517 nan 8.360 nan 0.000 0.432 89 F N 0.920 120.912 119.950 0.071 0.000 2.676 89 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 89 F C -0.508 175.318 175.800 0.042 0.000 1.141 89 F CA -0.892 57.139 58.000 0.051 0.000 1.133 89 F CB 1.189 40.238 39.000 0.082 0.000 1.376 89 F HN 0.120 nan 8.300 nan 0.000 0.491 90 V N 2.888 122.880 119.914 0.129 0.000 2.415 90 V HA 0.089 4.209 4.120 -0.000 0.000 0.267 90 V C 0.413 176.565 176.094 0.097 0.000 1.042 90 V CA -0.650 61.708 62.300 0.097 0.000 1.000 90 V CB -0.082 31.774 31.823 0.055 0.000 1.015 90 V HN 0.425 nan 8.190 nan 0.000 0.478 91 E N 3.995 124.254 120.200 0.098 0.000 2.415 91 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 91 E C 1.268 177.903 176.600 0.058 0.000 1.016 91 E CA 1.010 57.456 56.400 0.076 0.000 0.924 91 E CB 0.685 30.434 29.700 0.081 0.000 0.961 91 E HN 1.004 nan 8.360 nan 0.000 0.459 92 G N 3.748 112.578 108.800 0.049 0.000 2.254 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 92 G C 0.965 175.890 174.900 0.042 0.000 1.003 92 G CA 0.331 45.456 45.100 0.043 0.000 0.622 92 G HN 0.466 nan 8.290 nan 0.000 0.507 93 E N -0.616 119.612 120.200 0.047 0.000 2.306 93 E HA 0.505 4.855 4.350 -0.000 0.000 0.201 93 E C 1.213 177.848 176.600 0.059 0.000 0.874 93 E CA 1.569 57.996 56.400 0.045 0.000 0.972 93 E CB 1.012 30.735 29.700 0.037 0.000 0.957 93 E HN 1.660 nan 8.360 nan 0.000 0.492 94 G N 0.350 109.193 108.800 0.071 0.000 2.353 94 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.615 94 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.615 94 G C -2.804 172.138 174.900 0.069 0.000 1.280 94 G CA -0.998 44.160 45.100 0.096 0.000 1.000 94 G HN -0.089 nan 8.290 nan 0.000 0.516 95 P HA 0.413 nan 4.420 nan 0.000 0.271 95 P C -0.651 176.590 177.300 -0.099 0.000 1.218 95 P CA 0.087 63.085 63.100 -0.170 0.000 0.780 95 P CB 0.907 32.503 31.700 -0.174 0.000 0.901 96 K N 2.919 123.204 120.400 -0.190 0.000 2.507 96 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 96 K C -1.599 174.935 176.600 -0.111 0.000 0.943 96 K CA -0.569 55.664 56.287 -0.089 0.000 0.808 96 K CB 0.811 33.276 32.500 -0.059 0.000 1.142 96 K HN 0.258 nan 8.250 nan 0.000 0.426 97 L N 2.887 124.090 121.223 -0.034 0.000 2.313 97 L HA 0.454 4.794 4.340 -0.000 0.000 0.283 97 L C -0.508 176.420 176.870 0.097 0.000 1.013 97 L CA -0.566 54.268 54.840 -0.010 0.000 0.816 97 L CB 1.409 43.462 42.059 -0.009 0.000 1.236 97 L HN 0.636 nan 8.230 nan 0.000 0.419 98 S N 4.765 120.529 115.700 0.107 0.000 2.519 98 S HA 0.840 5.310 4.470 -0.000 0.000 0.309 98 S C -1.130 173.638 174.600 0.280 0.000 1.100 98 S CA -0.626 57.665 58.200 0.152 0.000 1.059 98 S CB 1.750 64.986 63.200 0.059 0.000 1.008 98 S HN 0.626 nan 8.310 nan 0.000 0.478 99 W N 0.939 122.201 121.300 -0.064 0.000 2.989 99 W HA 0.308 4.967 4.660 -0.000 0.000 0.344 99 W C 0.647 177.130 176.519 -0.060 0.000 1.233 99 W CA -0.492 56.816 57.345 -0.061 0.000 1.187 99 W CB 0.288 29.705 29.460 -0.071 0.000 1.443 99 W HN 0.593 nan 8.180 nan 0.000 0.573 100 S N 0.312 115.930 115.700 -0.136 0.000 2.400 100 S HA 0.103 4.573 4.470 -0.000 0.000 0.232 100 S C 1.697 175.859 174.600 -0.730 0.000 1.025 100 S CA 2.562 60.565 58.200 -0.328 0.000 0.993 100 S CB -0.773 62.347 63.200 -0.133 0.000 0.808 100 S HN 2.284 nan 8.310 nan 0.000 0.478 101 G N 0.586 108.419 108.800 -1.611 0.000 2.176 101 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 101 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 101 G C -0.128 174.211 174.900 -0.934 0.000 0.986 101 G CA 0.143 44.161 45.100 -1.803 0.000 0.643 101 G HN 0.628 nan 8.290 nan 0.000 0.522 102 K N 0.823 120.942 120.400 -0.468 0.000 2.240 102 K HA 0.567 4.887 4.320 -0.000 0.000 0.271 102 K C 1.478 178.210 176.600 0.220 0.000 1.018 102 K CA -0.475 55.779 56.287 -0.056 0.000 0.874 102 K CB 2.421 34.900 32.500 -0.036 0.000 1.098 102 K HN -0.023 nan 8.250 nan 0.000 0.458 103 V N 1.683 121.754 119.914 0.263 0.000 2.380 103 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 103 V C 2.149 178.341 176.094 0.163 0.000 1.063 103 V CA 2.467 64.924 62.300 0.260 0.000 1.055 103 V CB -0.611 31.326 31.823 0.191 0.000 0.657 103 V HN 0.915 nan 8.190 nan 0.000 0.455 104 S N -0.515 115.258 115.700 0.121 0.000 2.500 104 S HA -0.181 4.289 4.470 -0.000 0.000 0.239 104 S C 1.356 176.006 174.600 0.083 0.000 0.989 104 S CA 1.334 59.584 58.200 0.082 0.000 0.951 104 S CB -0.361 62.876 63.200 0.061 0.000 0.759 104 S HN 0.607 nan 8.310 nan 0.000 0.523 105 D N 1.043 121.514 120.400 0.118 0.000 2.348 105 D HA 0.262 4.902 4.640 -0.000 0.000 0.211 105 D C 0.394 176.763 176.300 0.116 0.000 0.998 105 D CA 0.061 54.128 54.000 0.112 0.000 0.873 105 D CB -0.065 40.810 40.800 0.125 0.000 0.925 105 D HN 0.421 nan 8.370 nan 0.000 0.524 106 L N 1.203 122.495 121.223 0.115 0.000 2.426 106 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 106 L C 0.861 177.747 176.870 0.027 0.000 1.169 106 L CA 0.073 54.939 54.840 0.042 0.000 0.836 106 L CB 0.720 42.765 42.059 -0.025 0.000 1.112 106 L HN -0.335 nan 8.230 nan 0.000 0.465 107 K N 2.248 122.657 120.400 0.014 0.000 2.098 107 K HA 0.246 4.566 4.320 -0.000 0.000 0.261 107 K C -0.307 176.308 176.600 0.025 0.000 0.987 107 K CA -0.877 55.421 56.287 0.018 0.000 0.916 107 K CB 1.177 33.685 32.500 0.013 0.000 1.039 107 K HN 0.362 nan 8.250 nan 0.000 0.455 108 K N 2.396 122.811 120.400 0.025 0.000 2.472 108 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 108 K C -0.763 175.872 176.600 0.058 0.000 1.028 108 K CA -0.024 56.286 56.287 0.038 0.000 1.045 108 K CB 0.204 32.715 32.500 0.019 0.000 0.902 108 K HN 0.427 nan 8.250 nan 0.000 0.478 109 Y N 3.828 124.100 120.300 -0.047 0.000 2.632 109 Y HA -0.003 4.547 4.550 -0.000 0.000 0.329 109 Y C -0.430 175.449 175.900 -0.034 0.000 1.174 109 Y CA 0.001 58.068 58.100 -0.055 0.000 1.469 109 Y CB 0.542 38.962 38.460 -0.067 0.000 1.242 109 Y HN 0.629 nan 8.280 nan 0.000 0.540 110 D N 8.547 128.567 120.400 -0.633 0.000 2.461 110 D HA 0.330 4.970 4.640 -0.000 0.000 0.240 110 D C -2.244 173.539 176.300 -0.862 0.000 1.094 110 D CA -2.649 51.032 54.000 -0.532 0.000 0.868 110 D CB 1.814 42.459 40.800 -0.258 0.000 1.062 110 D HN 0.282 nan 8.370 nan 0.000 0.530 111 P HA -0.166 nan 4.420 nan 0.000 0.218 111 P C 1.292 178.561 177.300 -0.053 0.000 1.146 111 P CA 1.122 63.969 63.100 -0.422 0.000 0.813 111 P CB 0.157 31.805 31.700 -0.088 0.000 0.778 112 S N -1.221 114.428 115.700 -0.086 0.000 2.447 112 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 112 S C 1.815 176.382 174.600 -0.056 0.000 1.006 112 S CA 0.748 58.952 58.200 0.007 0.000 0.957 112 S CB -1.000 62.188 63.200 -0.019 0.000 0.773 112 S HN 0.109 nan 8.310 nan 0.000 0.507 113 Q N 1.534 121.257 119.800 -0.129 0.000 2.437 113 Q HA 0.106 4.446 4.340 -0.000 0.000 0.210 113 Q C 0.390 176.318 176.000 -0.120 0.000 0.972 113 Q CA 0.827 56.574 55.803 -0.094 0.000 0.903 113 Q CB -0.677 28.000 28.738 -0.103 0.000 0.967 113 Q HN 0.789 nan 8.270 nan 0.000 0.486 114 N N -0.499 118.038 118.700 -0.271 0.000 2.275 114 N HA 0.234 4.974 4.740 -0.000 0.000 0.236 114 N C 0.937 175.753 175.510 -1.156 0.000 1.154 114 N CA 0.212 52.840 53.050 -0.703 0.000 0.866 114 N CB 0.661 38.903 38.487 -0.409 0.000 1.093 114 N HN 0.095 nan 8.380 nan 0.000 0.515 115 A N 0.634 123.061 122.820 -0.656 0.000 1.986 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 115 A C 1.790 179.071 177.584 -0.505 0.000 1.171 115 A CA 1.452 53.181 52.037 -0.515 0.000 0.640 115 A CB -0.967 17.988 19.000 -0.075 0.000 0.811 115 A HN 0.653 nan 8.150 nan 0.000 0.451 116 Y N -1.158 118.986 120.300 -0.260 0.000 2.256 116 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 116 Y C 1.961 177.744 175.900 -0.195 0.000 1.155 116 Y CA 0.995 58.992 58.100 -0.171 0.000 1.203 116 Y CB -1.283 37.102 38.460 -0.124 0.000 0.980 116 Y HN 0.005 nan 8.280 nan 0.000 0.530 117 V N 0.467 119.980 119.914 -0.668 0.000 2.295 117 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 117 V C 2.101 178.064 176.094 -0.218 0.000 1.049 117 V CA 1.978 64.035 62.300 -0.405 0.000 1.024 117 V CB -0.989 30.526 31.823 -0.515 0.000 0.648 117 V HN 0.453 nan 8.190 nan 0.000 0.447 118 Y N 0.786 121.013 120.300 -0.121 0.000 2.352 118 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 118 Y C 2.416 178.293 175.900 -0.037 0.000 1.136 118 Y CA 0.471 58.520 58.100 -0.085 0.000 1.227 118 Y CB -1.000 37.411 38.460 -0.082 0.000 0.991 118 Y HN 0.385 nan 8.280 nan 0.000 0.545 119 E N 0.166 120.400 120.200 0.056 0.000 2.152 119 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 119 E C 2.041 178.671 176.600 0.051 0.000 0.983 119 E CA 0.990 57.423 56.400 0.056 0.000 0.818 119 E CB -0.229 29.498 29.700 0.045 0.000 0.758 119 E HN 0.444 nan 8.360 nan 0.000 0.467 120 I N 0.947 121.546 120.570 0.049 0.000 2.202 120 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 120 I C 2.326 178.476 176.117 0.056 0.000 1.091 120 I CA 0.963 62.299 61.300 0.060 0.000 1.368 120 I CB -0.158 37.893 38.000 0.084 0.000 1.058 120 I HN 0.093 nan 8.210 nan 0.000 0.410 121 I N 0.821 121.424 120.570 0.054 0.000 2.127 121 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 121 I C 2.535 178.675 176.117 0.038 0.000 1.075 121 I CA 1.684 63.012 61.300 0.047 0.000 1.334 121 I CB -0.349 37.679 38.000 0.047 0.000 1.040 121 I HN 0.169 nan 8.210 nan 0.000 0.405 122 K N 0.031 120.457 120.400 0.044 0.000 2.026 122 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 122 K C 2.280 178.896 176.600 0.027 0.000 1.048 122 K CA 1.361 57.668 56.287 0.033 0.000 0.929 122 K CB -0.212 32.311 32.500 0.038 0.000 0.713 122 K HN 0.045 nan 8.250 nan 0.000 0.439 123 R N 1.108 121.626 120.500 0.030 0.000 2.081 123 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 123 R C 1.979 178.292 176.300 0.022 0.000 1.131 123 R CA 1.135 57.249 56.100 0.024 0.000 0.960 123 R CB -0.585 29.730 30.300 0.025 0.000 0.856 123 R HN -0.022 nan 8.270 nan 0.000 0.436 124 V N 1.232 121.163 119.914 0.028 0.000 2.343 124 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 124 V C 2.089 178.194 176.094 0.019 0.000 1.051 124 V CA 1.781 64.097 62.300 0.027 0.000 1.036 124 V CB -0.400 31.445 31.823 0.038 0.000 0.654 124 V HN 0.270 nan 8.190 nan 0.000 0.451 125 K N -0.006 120.404 120.400 0.016 0.000 2.148 125 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 125 K C 1.994 178.599 176.600 0.009 0.000 1.050 125 K CA 1.172 57.465 56.287 0.010 0.000 0.942 125 K CB -0.175 32.330 32.500 0.008 0.000 0.724 125 K HN 0.576 nan 8.250 nan 0.000 0.446 126 E N 0.296 120.502 120.200 0.010 0.000 2.216 126 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 126 E C 1.782 178.386 176.600 0.007 0.000 0.988 126 E CA 0.586 56.991 56.400 0.008 0.000 0.834 126 E CB 0.095 29.800 29.700 0.008 0.000 0.772 126 E HN 0.247 nan 8.360 nan 0.000 0.479 127 A N 0.854 123.680 122.820 0.009 0.000 2.067 127 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 127 A C 0.803 178.392 177.584 0.008 0.000 1.156 127 A CA 0.784 52.825 52.037 0.008 0.000 0.683 127 A CB -0.013 18.992 19.000 0.009 0.000 0.808 127 A HN 0.232 nan 8.150 nan 0.000 0.455 128 Q N -2.633 117.172 119.800 0.009 0.000 2.472 128 Q HA 0.575 4.915 4.340 -0.000 0.000 0.281 128 Q C -1.361 174.644 176.000 0.008 0.000 0.997 128 Q CA -0.318 55.491 55.803 0.009 0.000 0.828 128 Q CB 0.792 29.538 28.738 0.013 0.000 1.443 128 Q HN -0.030 nan 8.270 nan 0.000 0.390 129 D N -0.299 120.105 120.400 0.008 0.000 2.740 129 D HA 0.198 4.838 4.640 -0.000 0.000 0.301 129 D C -0.071 176.234 176.300 0.009 0.000 1.408 129 D CA 0.065 54.069 54.000 0.007 0.000 0.808 129 D CB 0.710 41.513 40.800 0.005 0.000 1.128 129 D HN 0.536 nan 8.370 nan 0.000 0.465 130 E N -0.687 119.520 120.200 0.011 0.000 2.075 130 E HA 0.081 4.431 4.350 -0.000 0.000 0.190 130 E C 1.093 177.703 176.600 0.016 0.000 0.969 130 E CA 0.700 57.109 56.400 0.015 0.000 0.815 130 E CB 0.453 30.164 29.700 0.019 0.000 0.776 130 E HN 0.319 nan 8.360 nan 0.000 0.457 131 V N -2.038 117.884 119.914 0.013 0.000 3.160 131 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 131 V C -2.903 173.187 176.094 -0.006 0.000 1.181 131 V CA -2.867 59.439 62.300 0.009 0.000 1.047 131 V CB 1.675 33.508 31.823 0.016 0.000 1.068 131 V HN -0.211 nan 8.190 nan 0.000 0.441 132 P HA 0.400 nan 4.420 nan 0.000 0.272 132 P C -0.927 176.337 177.300 -0.061 0.000 1.230 132 P CA -0.166 62.912 63.100 -0.036 0.000 0.788 132 P CB 0.732 32.406 31.700 -0.043 0.000 0.949 133 V N 2.819 122.698 119.914 -0.058 0.000 2.495 133 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 133 V C 0.242 176.284 176.094 -0.086 0.000 1.031 133 V CA -0.507 61.755 62.300 -0.062 0.000 0.871 133 V CB 1.379 33.190 31.823 -0.020 0.000 0.988 133 V HN 0.354 nan 8.190 nan 0.000 0.432 134 I N 3.677 124.168 120.570 -0.130 0.000 2.336 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 134 I C 0.893 177.022 176.117 0.020 0.000 0.991 134 I CA -0.079 61.143 61.300 -0.129 0.000 1.227 134 I CB 1.575 39.357 38.000 -0.363 0.000 1.366 134 I HN 0.731 nan 8.210 nan 0.000 0.466 135 G N 5.353 114.184 108.800 0.051 0.000 2.462 135 G HA2 0.730 4.690 3.960 -0.000 0.000 0.319 135 G HA3 0.730 4.690 3.960 -0.000 0.000 0.319 135 G C -1.059 173.978 174.900 0.228 0.000 1.171 135 G CA -0.287 44.862 45.100 0.081 0.000 0.920 135 G HN 0.603 nan 8.290 nan 0.000 0.499 136 F N -1.465 118.499 119.950 0.023 0.000 2.741 136 F HA 0.869 5.396 4.527 -0.000 0.000 0.313 136 F C -0.563 175.322 175.800 0.141 0.000 1.153 136 F CA -1.233 56.862 58.000 0.158 0.000 0.931 136 F CB 1.316 40.537 39.000 0.368 0.000 1.335 136 F HN 1.002 nan 8.300 nan 0.000 0.460 137 A N 0.467 123.498 122.820 0.351 0.000 2.612 137 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 137 A C -0.690 177.152 177.584 0.430 0.000 1.075 137 A CA -0.463 51.731 52.037 0.261 0.000 0.680 137 A CB 0.890 20.044 19.000 0.256 0.000 1.279 137 A HN 1.820 nan 8.150 nan 0.000 0.411 138 G N -0.105 108.857 108.800 0.270 0.000 2.503 138 G HA2 0.661 4.621 3.960 -0.000 0.000 0.257 138 G HA3 0.661 4.621 3.960 -0.000 0.000 0.257 138 G C 0.363 175.399 174.900 0.227 0.000 1.214 138 G CA 0.350 45.605 45.100 0.258 0.000 0.839 138 G HN 1.755 nan 8.290 nan 0.000 0.559 139 A N 2.646 125.633 122.820 0.279 0.000 2.332 139 A HA 0.616 4.936 4.320 -0.000 0.000 0.258 139 A C -0.440 177.238 177.584 0.156 0.000 1.087 139 A CA -1.034 51.156 52.037 0.255 0.000 0.802 139 A CB 0.797 20.027 19.000 0.383 0.000 1.042 139 A HN 0.492 nan 8.150 nan 0.000 0.489 140 P HA -0.231 nan 4.420 nan 0.000 0.216 140 P C 1.379 178.686 177.300 0.011 0.000 1.153 140 P CA 1.538 64.636 63.100 -0.003 0.000 0.858 140 P CB -0.094 31.573 31.700 -0.056 0.000 0.789 141 F N 1.148 121.118 119.950 0.034 0.000 2.102 141 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 141 F C 2.189 178.082 175.800 0.155 0.000 1.105 141 F CA 2.003 60.060 58.000 0.094 0.000 1.239 141 F CB -1.180 37.917 39.000 0.162 0.000 0.991 141 F HN -0.143 nan 8.300 nan 0.000 0.474 142 T N 1.632 116.296 114.554 0.184 0.000 2.720 142 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 142 T C 2.146 176.829 174.700 -0.028 0.000 1.037 142 T CA 1.823 63.986 62.100 0.105 0.000 1.144 142 T CB -0.505 68.496 68.868 0.222 0.000 0.864 142 T HN 0.245 nan 8.240 nan 0.000 0.444 143 L N 0.381 121.580 121.223 -0.039 0.000 2.093 143 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 143 L C 2.461 179.245 176.870 -0.143 0.000 1.085 143 L CA 0.870 55.653 54.840 -0.096 0.000 0.755 143 L CB -0.533 41.432 42.059 -0.156 0.000 0.904 143 L HN 0.254 nan 8.230 nan 0.000 0.435 144 L N -1.080 120.014 121.223 -0.214 0.000 2.046 144 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 144 L C 2.747 179.511 176.870 -0.177 0.000 1.077 144 L CA 1.458 56.161 54.840 -0.230 0.000 0.747 144 L CB -0.135 41.765 42.059 -0.265 0.000 0.896 144 L HN 0.160 nan 8.230 nan 0.000 0.432 145 S N -1.323 114.220 115.700 -0.260 0.000 2.382 145 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 145 S C 1.862 176.531 174.600 0.115 0.000 1.027 145 S CA 1.232 59.409 58.200 -0.038 0.000 0.991 145 S CB -0.441 62.843 63.200 0.141 0.000 0.823 145 S HN 0.578 nan 8.310 nan 0.000 0.469 146 Y N 1.529 121.789 120.300 -0.067 0.000 2.181 146 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 146 Y C 2.114 177.985 175.900 -0.047 0.000 1.146 146 Y CA 1.248 59.287 58.100 -0.102 0.000 1.164 146 Y CB -0.266 38.002 38.460 -0.320 0.000 0.982 146 Y HN 0.224 nan 8.280 nan 0.000 0.515 147 L N -0.978 120.273 121.223 0.047 0.000 2.093 147 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 147 L C 1.983 179.020 176.870 0.277 0.000 1.085 147 L CA 0.790 55.648 54.840 0.031 0.000 0.755 147 L CB -0.388 41.504 42.059 -0.279 0.000 0.904 147 L HN 0.259 nan 8.230 nan 0.000 0.435 148 I N -0.531 120.103 120.570 0.108 0.000 2.406 148 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 148 I C 2.280 178.409 176.117 0.020 0.000 1.122 148 I CA 1.127 62.436 61.300 0.015 0.000 1.431 148 I CB -0.831 37.112 38.000 -0.094 0.000 1.087 148 I HN 0.273 nan 8.210 nan 0.000 0.424 149 E N 0.663 120.893 120.200 0.049 0.000 2.427 149 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 149 E C 1.624 178.244 176.600 0.034 0.000 1.028 149 E CA 0.711 57.116 56.400 0.007 0.000 0.864 149 E CB -0.118 29.570 29.700 -0.021 0.000 0.813 149 E HN 0.522 nan 8.360 nan 0.000 0.514 150 G N 0.494 109.351 108.800 0.095 0.000 2.153 150 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 150 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 150 G C 0.723 175.680 174.900 0.095 0.000 0.994 150 G CA 0.803 45.964 45.100 0.101 0.000 0.698 150 G HN 0.763 nan 8.290 nan 0.000 0.521 151 G N -1.258 107.633 108.800 0.152 0.000 2.152 151 G HA2 0.570 4.530 3.960 -0.000 0.000 0.058 151 G HA3 0.570 4.530 3.960 -0.000 0.000 0.058 151 G C 0.182 175.250 174.900 0.279 0.000 0.966 151 G CA 1.166 46.400 45.100 0.223 0.000 1.149 151 G HN 1.970 nan 8.290 nan 0.000 0.402 152 A N -0.722 122.209 122.820 0.185 0.000 2.269 152 A HA 0.893 5.213 4.320 -0.000 0.000 0.327 152 A C 0.962 178.425 177.584 -0.201 0.000 1.112 152 A CA 0.975 53.076 52.037 0.106 0.000 0.865 152 A CB 1.703 20.775 19.000 0.120 0.000 1.227 152 A HN 1.924 nan 8.150 nan 0.000 0.498 153 S N -0.973 114.381 115.700 -0.576 0.000 3.171 153 S HA 0.139 4.609 4.470 -0.000 0.000 0.258 153 S C 0.424 174.709 174.600 -0.524 0.000 1.083 153 S CA 0.816 58.653 58.200 -0.604 0.000 0.801 153 S CB -0.136 62.480 63.200 -0.974 0.000 0.831 153 S HN 0.689 nan 8.310 nan 0.000 0.462 154 K N 1.307 121.288 120.400 -0.698 0.000 3.349 154 K HA -0.188 4.131 4.320 -0.000 0.000 0.310 154 K C -0.304 176.194 176.600 -0.169 0.000 1.267 154 K CA 1.589 57.676 56.287 -0.334 0.000 0.920 154 K CB -1.799 30.608 32.500 -0.155 0.000 1.240 154 K HN 0.788 nan 8.250 nan 0.000 0.453 155 D N -1.821 118.401 120.400 -0.296 0.000 2.292 155 D HA -0.001 4.639 4.640 -0.000 0.000 0.322 155 D C 0.533 177.000 176.300 0.279 0.000 1.087 155 D CA -0.035 54.005 54.000 0.067 0.000 0.857 155 D CB -0.563 40.237 40.800 0.001 0.000 1.445 155 D HN 0.075 nan 8.370 nan 0.000 0.528 156 F N 1.029 120.895 119.950 -0.139 0.000 3.105 156 F HA -0.276 4.251 4.527 -0.000 0.000 0.280 156 F C 1.703 177.456 175.800 -0.078 0.000 0.894 156 F CA 0.930 58.867 58.000 -0.107 0.000 0.992 156 F CB -2.141 36.808 39.000 -0.086 0.000 1.047 156 F HN 0.155 nan 8.300 nan 0.000 0.607 157 K N 0.365 120.793 120.400 0.047 0.000 2.032 157 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 157 K C 2.089 178.685 176.600 -0.007 0.000 1.048 157 K CA 1.899 58.201 56.287 0.024 0.000 0.927 157 K CB -0.219 32.296 32.500 0.025 0.000 0.712 157 K HN 0.342 nan 8.250 nan 0.000 0.441 158 S N 0.091 115.786 115.700 -0.007 0.000 2.382 158 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 158 S C 1.863 176.485 174.600 0.036 0.000 1.027 158 S CA 1.784 59.987 58.200 0.005 0.000 0.991 158 S CB -0.372 62.815 63.200 -0.021 0.000 0.823 158 S HN 0.461 nan 8.310 nan 0.000 0.469 159 T N 2.227 116.811 114.554 0.049 0.000 2.708 159 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 159 T C 1.806 176.493 174.700 -0.022 0.000 1.037 159 T CA 1.221 63.386 62.100 0.108 0.000 1.146 159 T CB -0.198 68.787 68.868 0.195 0.000 0.865 159 T HN 0.406 nan 8.240 nan 0.000 0.435 160 K N 0.733 120.991 120.400 -0.236 0.000 2.026 160 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 160 K C 2.277 178.355 176.600 -0.869 0.000 1.048 160 K CA 1.019 56.789 56.287 -0.860 0.000 0.929 160 K CB -0.356 31.493 32.500 -1.085 0.000 0.713 160 K HN 0.264 nan 8.250 nan 0.000 0.439 161 L N -0.019 121.020 121.223 -0.308 0.000 2.046 161 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 161 L C 2.408 179.297 176.870 0.031 0.000 1.077 161 L CA 1.005 55.840 54.840 -0.008 0.000 0.747 161 L CB -0.491 41.621 42.059 0.087 0.000 0.896 161 L HN 0.128 nan 8.230 nan 0.000 0.432 162 F N 0.675 120.566 119.950 -0.098 0.000 2.095 162 F HA -0.300 4.227 4.527 0.000 0.000 0.298 162 F C 2.593 178.350 175.800 -0.072 0.000 1.104 162 F CA 1.817 59.798 58.000 -0.032 0.000 1.232 162 F CB -0.260 38.751 39.000 0.017 0.000 0.987 162 F HN -0.049 nan 8.300 nan 0.000 0.475 163 M N -1.025 118.372 119.600 -0.339 0.000 2.117 163 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 163 M C 1.971 177.899 176.300 -0.621 0.000 1.065 163 M CA 1.960 56.796 55.300 -0.773 0.000 1.114 163 M CB -0.428 31.599 32.600 -0.956 0.000 1.361 163 M HN 0.274 nan 8.290 nan 0.000 0.408 164 W N 0.598 121.692 121.300 -0.343 0.000 2.494 164 W HA 0.016 4.676 4.660 0.000 0.000 0.286 164 W C 2.010 178.454 176.519 -0.125 0.000 1.218 164 W CA 0.785 58.007 57.345 -0.206 0.000 1.313 164 W CB -0.960 28.448 29.460 -0.087 0.000 1.105 164 W HN 0.360 nan 8.180 nan 0.000 0.561 165 E N -0.699 119.577 120.200 0.127 0.000 2.340 165 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 165 E C 0.618 177.218 176.600 0.001 0.000 0.996 165 E CA 0.363 56.809 56.400 0.078 0.000 0.869 165 E CB -0.040 29.723 29.700 0.105 0.000 0.835 165 E HN -0.092 nan 8.360 nan 0.000 0.493 166 N N 0.726 119.356 118.700 -0.117 0.000 2.757 166 N HA 0.091 4.831 4.740 -0.000 0.000 0.296 166 N C -2.015 173.339 175.510 -0.261 0.000 1.874 166 N CA -1.982 50.968 53.050 -0.167 0.000 0.885 166 N CB 0.734 39.120 38.487 -0.168 0.000 1.242 166 N HN -0.095 nan 8.380 nan 0.000 0.488 167 P HA -0.173 nan 4.420 nan 0.000 0.218 167 P C 0.860 178.196 177.300 0.061 0.000 1.148 167 P CA 1.147 64.237 63.100 -0.017 0.000 0.822 167 P CB 0.691 32.443 31.700 0.085 0.000 0.784 168 K N -0.178 120.242 120.400 0.033 0.000 2.025 168 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 168 K C 2.151 178.789 176.600 0.064 0.000 1.049 168 K CA 1.114 57.437 56.287 0.061 0.000 0.933 168 K CB -0.213 32.318 32.500 0.051 0.000 0.714 168 K HN 0.073 nan 8.250 nan 0.000 0.438 169 E N 0.161 120.384 120.200 0.037 0.000 2.208 169 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 169 E C 1.786 178.465 176.600 0.131 0.000 0.988 169 E CA 0.876 57.352 56.400 0.127 0.000 0.828 169 E CB -0.280 29.576 29.700 0.260 0.000 0.763 169 E HN 0.380 nan 8.360 nan 0.000 0.478 170 Y N 2.172 122.301 120.300 -0.285 0.000 2.145 170 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 170 Y C 2.440 178.329 175.900 -0.018 0.000 1.145 170 Y CA 2.156 60.113 58.100 -0.239 0.000 1.148 170 Y CB 0.022 38.211 38.460 -0.451 0.000 0.981 170 Y HN -0.073 nan 8.280 nan 0.000 0.507 171 K N 0.306 120.784 120.400 0.130 0.000 2.026 171 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 171 K C 2.246 178.850 176.600 0.006 0.000 1.048 171 K CA 1.651 58.018 56.287 0.132 0.000 0.929 171 K CB -0.213 32.427 32.500 0.234 0.000 0.713 171 K HN 0.297 nan 8.250 nan 0.000 0.439 172 R N 0.307 120.827 120.500 0.033 0.000 2.091 172 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 172 R C 2.418 178.698 176.300 -0.032 0.000 1.136 172 R CA 1.500 57.614 56.100 0.024 0.000 0.959 172 R CB -0.468 29.870 30.300 0.064 0.000 0.856 172 R HN 0.210 nan 8.270 nan 0.000 0.437 173 L N 0.398 121.593 121.223 -0.046 0.000 2.056 173 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 173 L C 2.122 178.827 176.870 -0.274 0.000 1.078 173 L CA 1.722 56.496 54.840 -0.110 0.000 0.749 173 L CB -0.310 41.745 42.059 -0.007 0.000 0.901 173 L HN 0.140 nan 8.230 nan 0.000 0.433 174 M N -0.818 118.493 119.600 -0.482 0.000 2.159 174 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 174 M C 1.879 177.915 176.300 -0.440 0.000 1.063 174 M CA 1.327 56.194 55.300 -0.722 0.000 1.110 174 M CB -1.244 30.449 32.600 -1.512 0.000 1.374 174 M HN 0.267 nan 8.290 nan 0.000 0.411 175 D N 0.454 120.732 120.400 -0.205 0.000 2.097 175 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 175 D C 2.129 178.389 176.300 -0.068 0.000 0.989 175 D CA 1.139 55.118 54.000 -0.035 0.000 0.827 175 D CB -0.152 40.654 40.800 0.009 0.000 0.966 175 D HN 0.348 nan 8.370 nan 0.000 0.456 176 I N 0.528 121.039 120.570 -0.098 0.000 2.179 176 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 176 I C 2.423 178.453 176.117 -0.145 0.000 1.088 176 I CA 0.739 61.980 61.300 -0.098 0.000 1.357 176 I CB -0.122 37.816 38.000 -0.105 0.000 1.051 176 I HN -0.021 nan 8.210 nan 0.000 0.409 177 L N -0.192 120.915 121.223 -0.194 0.000 2.093 177 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 177 L C 2.588 179.366 176.870 -0.154 0.000 1.085 177 L CA 1.405 56.114 54.840 -0.218 0.000 0.755 177 L CB -0.871 41.042 42.059 -0.243 0.000 0.904 177 L HN 0.257 nan 8.230 nan 0.000 0.435 178 T N -1.020 113.475 114.554 -0.098 0.000 2.708 178 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 178 T C 1.791 176.512 174.700 0.036 0.000 1.037 178 T CA 1.086 63.193 62.100 0.011 0.000 1.146 178 T CB -0.087 68.858 68.868 0.128 0.000 0.865 178 T HN 0.259 nan 8.240 nan 0.000 0.435 179 E N 0.835 121.049 120.200 0.023 0.000 2.150 179 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 179 E C 2.457 179.041 176.600 -0.027 0.000 0.985 179 E CA 0.966 57.392 56.400 0.043 0.000 0.814 179 E CB -0.580 29.148 29.700 0.047 0.000 0.752 179 E HN 0.438 nan 8.360 nan 0.000 0.466 180 T N 1.130 115.594 114.554 -0.149 0.000 2.737 180 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 180 T C 2.156 176.647 174.700 -0.348 0.000 1.038 180 T CA 1.222 63.063 62.100 -0.431 0.000 1.144 180 T CB -0.221 68.253 68.868 -0.656 0.000 0.866 180 T HN -0.028 nan 8.240 nan 0.000 0.434 181 V N 1.698 121.495 119.914 -0.195 0.000 2.407 181 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 181 V C 2.394 178.493 176.094 0.009 0.000 1.055 181 V CA 1.248 63.523 62.300 -0.041 0.000 1.049 181 V CB -0.689 31.129 31.823 -0.009 0.000 0.662 181 V HN 0.319 nan 8.190 nan 0.000 0.455 182 L N 1.059 122.267 121.223 -0.025 0.000 2.017 182 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 182 L C 2.442 179.256 176.870 -0.094 0.000 1.073 182 L CA 2.517 57.318 54.840 -0.064 0.000 0.745 182 L CB -1.017 41.008 42.059 -0.057 0.000 0.894 182 L HN 0.209 nan 8.230 nan 0.000 0.432 183 A N -1.555 121.254 122.820 -0.018 0.000 1.898 183 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 183 A C 2.298 179.936 177.584 0.090 0.000 1.181 183 A CA 1.699 53.746 52.037 0.017 0.000 0.620 183 A CB -1.185 17.920 19.000 0.175 0.000 0.819 183 A HN 0.651 nan 8.150 nan 0.000 0.442 184 Y N 0.516 120.844 120.300 0.047 0.000 2.114 184 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 184 Y C 1.941 177.829 175.900 -0.019 0.000 1.143 184 Y CA 1.728 59.883 58.100 0.092 0.000 1.135 184 Y CB -0.498 37.965 38.460 0.005 0.000 0.980 184 Y HN 0.203 nan 8.280 nan 0.000 0.499 185 L N -0.008 121.132 121.223 -0.138 0.000 2.083 185 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 185 L C 2.478 179.211 176.870 -0.227 0.000 1.083 185 L CA 1.591 56.289 54.840 -0.236 0.000 0.752 185 L CB -0.482 41.507 42.059 -0.116 0.000 0.899 185 L HN 0.178 nan 8.230 nan 0.000 0.433 186 K N -0.377 119.854 120.400 -0.281 0.000 2.057 186 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 186 K C 2.044 178.479 176.600 -0.274 0.000 1.049 186 K CA 1.139 57.170 56.287 -0.426 0.000 0.931 186 K CB -0.022 31.989 32.500 -0.816 0.000 0.714 186 K HN 0.204 nan 8.250 nan 0.000 0.440 187 E N 0.972 120.943 120.200 -0.383 0.000 2.110 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 187 E C 2.002 178.225 176.600 -0.627 0.000 0.988 187 E CA 1.186 57.197 56.400 -0.648 0.000 0.804 187 E CB -0.045 28.893 29.700 -1.271 0.000 0.745 187 E HN 0.405 nan 8.360 nan 0.000 0.458 188 Q N -0.006 119.536 119.800 -0.430 0.000 2.119 188 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 188 Q C 2.356 178.288 176.000 -0.113 0.000 0.972 188 Q CA 0.789 56.471 55.803 -0.202 0.000 0.847 188 Q CB -0.035 28.573 28.738 -0.217 0.000 0.903 188 Q HN 0.305 nan 8.270 nan 0.000 0.433 189 I N 0.714 121.239 120.570 -0.075 0.000 2.202 189 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 189 I C 2.053 178.178 176.117 0.014 0.000 1.091 189 I CA 1.186 62.498 61.300 0.020 0.000 1.368 189 I CB -0.137 37.958 38.000 0.158 0.000 1.058 189 I HN 0.109 nan 8.210 nan 0.000 0.410 190 K N 0.947 121.356 120.400 0.015 0.000 2.103 190 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 190 K C 2.087 178.660 176.600 -0.045 0.000 1.048 190 K CA 1.496 57.777 56.287 -0.010 0.000 0.930 190 K CB -0.268 32.217 32.500 -0.024 0.000 0.716 190 K HN 0.307 nan 8.250 nan 0.000 0.444 191 A N 0.253 123.030 122.820 -0.071 0.000 2.168 191 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 191 A C 1.518 179.098 177.584 -0.008 0.000 1.152 191 A CA 1.309 53.330 52.037 -0.026 0.000 0.716 191 A CB -0.208 18.800 19.000 0.014 0.000 0.794 191 A HN 0.463 nan 8.150 nan 0.000 0.465 192 G N -2.762 106.029 108.800 -0.016 0.000 2.198 192 G HA2 0.232 4.192 3.960 -0.000 0.000 0.156 192 G HA3 0.232 4.192 3.960 -0.000 0.000 0.156 192 G C 0.314 175.207 174.900 -0.011 0.000 1.012 192 G CA -0.024 45.069 45.100 -0.011 0.000 0.692 192 G HN 1.429 nan 8.290 nan 0.000 0.492 193 A N 0.622 123.434 122.820 -0.014 0.000 2.548 193 A HA 0.467 4.787 4.320 -0.000 0.000 0.247 193 A C 1.200 178.775 177.584 -0.016 0.000 1.067 193 A CA 1.015 53.042 52.037 -0.015 0.000 0.757 193 A CB 0.228 19.215 19.000 -0.020 0.000 0.996 193 A HN 0.247 nan 8.150 nan 0.000 0.504 194 D N 0.834 121.221 120.400 -0.023 0.000 2.249 194 D HA 0.094 4.734 4.640 -0.000 0.000 0.205 194 D C 0.152 176.441 176.300 -0.018 0.000 0.962 194 D CA 1.270 55.257 54.000 -0.022 0.000 0.860 194 D CB 0.285 41.068 40.800 -0.028 0.000 0.955 194 D HN 0.285 nan 8.370 nan 0.000 0.505 195 V N 0.413 120.312 119.914 -0.025 0.000 3.087 195 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 195 V C -0.628 175.468 176.094 0.002 0.000 1.187 195 V CA -1.077 61.215 62.300 -0.013 0.000 0.999 195 V CB 2.853 34.652 31.823 -0.041 0.000 1.049 195 V HN -0.067 nan 8.190 nan 0.000 0.431 196 V N 0.952 120.886 119.914 0.034 0.000 2.588 196 V HA 0.792 4.912 4.120 -0.000 0.000 0.304 196 V C -0.819 175.342 176.094 0.111 0.000 1.042 196 V CA -0.582 61.758 62.300 0.067 0.000 0.877 196 V CB 1.545 33.394 31.823 0.042 0.000 0.996 196 V HN 0.993 nan 8.190 nan 0.000 0.425 197 Q N 3.500 123.411 119.800 0.185 0.000 2.316 197 Q HA 0.717 5.057 4.340 -0.000 0.000 0.264 197 Q C -1.372 174.793 176.000 0.274 0.000 0.987 197 Q CA -0.753 55.150 55.803 0.165 0.000 0.852 197 Q CB 2.112 30.891 28.738 0.069 0.000 1.287 197 Q HN 0.897 nan 8.270 nan 0.000 0.448 198 I N 4.242 124.944 120.570 0.220 0.000 2.312 198 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 198 I C -0.931 175.366 176.117 0.300 0.000 1.008 198 I CA -0.540 60.964 61.300 0.340 0.000 1.226 198 I CB 0.645 38.864 38.000 0.365 0.000 1.371 198 I HN 0.572 nan 8.210 nan 0.000 0.468 199 F N 4.522 124.670 119.950 0.331 0.000 2.371 199 F HA 0.227 4.754 4.527 -0.000 0.000 0.363 199 F C 0.632 176.637 175.800 0.341 0.000 1.122 199 F CA -0.427 57.802 58.000 0.381 0.000 1.129 199 F CB 0.548 39.722 39.000 0.290 0.000 1.173 199 F HN 0.372 nan 8.300 nan 0.000 0.489 200 D N 1.991 122.638 120.400 0.412 0.000 2.736 200 D HA 0.159 4.799 4.640 -0.000 0.000 0.293 200 D C 0.930 177.446 176.300 0.359 0.000 1.241 200 D CA 0.169 54.387 54.000 0.364 0.000 0.965 200 D CB 0.630 41.621 40.800 0.317 0.000 0.992 200 D HN 0.353 nan 8.370 nan 0.000 0.510 201 S N 0.263 116.267 115.700 0.507 0.000 2.419 201 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 201 S C 1.061 176.085 174.600 0.706 0.000 1.016 201 S CA 0.525 59.094 58.200 0.614 0.000 0.974 201 S CB 0.149 63.743 63.200 0.657 0.000 0.786 201 S HN 0.559 nan 8.310 nan 0.000 0.492 202 W N 1.245 122.748 121.300 0.337 0.000 3.220 202 W HA 0.326 4.986 4.660 -0.000 0.000 0.328 202 W C 1.721 178.385 176.519 0.241 0.000 1.205 202 W CA -1.038 56.453 57.345 0.245 0.000 1.773 202 W CB -1.057 28.563 29.460 0.266 0.000 1.086 202 W HN 0.174 nan 8.180 nan 0.000 0.622 203 V N 0.328 120.528 119.914 0.476 0.000 3.078 203 V HA -0.211 3.909 4.120 -0.000 0.000 0.265 203 V C 1.974 178.206 176.094 0.231 0.000 1.122 203 V CA 2.070 64.499 62.300 0.215 0.000 1.141 203 V CB -0.929 30.974 31.823 0.133 0.000 0.735 203 V HN 0.256 nan 8.190 nan 0.000 0.498 204 N N 1.533 120.380 118.700 0.244 0.000 2.519 204 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 204 N C 1.143 176.672 175.510 0.032 0.000 1.062 204 N CA 1.528 54.680 53.050 0.171 0.000 0.910 204 N CB -0.957 37.542 38.487 0.020 0.000 0.958 204 N HN 0.610 nan 8.380 nan 0.000 0.445 205 N N 0.243 118.882 118.700 -0.102 0.000 2.461 205 N HA 0.135 4.874 4.740 -0.000 0.000 0.188 205 N C -0.052 175.426 175.510 -0.052 0.000 1.134 205 N CA 0.141 53.043 53.050 -0.246 0.000 0.878 205 N CB 0.662 38.655 38.487 -0.823 0.000 0.972 205 N HN 0.334 nan 8.380 nan 0.000 0.456 206 L N 0.610 121.874 121.223 0.068 0.000 2.334 206 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 206 L C 0.765 177.796 176.870 0.268 0.000 1.020 206 L CA -0.773 54.136 54.840 0.117 0.000 0.812 206 L CB 1.592 43.627 42.059 -0.039 0.000 1.264 206 L HN -0.038 nan 8.230 nan 0.000 0.439 207 S N 0.955 116.805 115.700 0.251 0.000 2.593 207 S HA 0.106 4.576 4.470 -0.000 0.000 0.269 207 S C 0.797 175.600 174.600 0.338 0.000 1.334 207 S CA -0.648 57.696 58.200 0.240 0.000 1.015 207 S CB 1.096 64.419 63.200 0.206 0.000 0.912 207 S HN 0.584 nan 8.310 nan 0.000 0.541 208 L N 1.436 122.829 121.223 0.282 0.000 2.042 208 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 208 L C 2.559 179.583 176.870 0.256 0.000 1.076 208 L CA 2.410 57.455 54.840 0.340 0.000 0.749 208 L CB -1.315 40.836 42.059 0.153 0.000 0.893 208 L HN 0.983 nan 8.230 nan 0.000 0.432 209 E N -1.775 118.523 120.200 0.164 0.000 2.110 209 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 209 E C 1.472 178.141 176.600 0.116 0.000 0.988 209 E CA 1.381 57.843 56.400 0.102 0.000 0.804 209 E CB -0.565 29.171 29.700 0.059 0.000 0.745 209 E HN 0.476 nan 8.360 nan 0.000 0.458 210 D N 0.168 120.698 120.400 0.216 0.000 2.144 210 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 210 D C 1.651 178.069 176.300 0.196 0.000 0.978 210 D CA 0.865 55.051 54.000 0.310 0.000 0.833 210 D CB -0.351 40.696 40.800 0.410 0.000 0.961 210 D HN 0.289 nan 8.370 nan 0.000 0.470 211 Y N 1.451 121.744 120.300 -0.010 0.000 2.145 211 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 211 Y C 2.358 178.231 175.900 -0.046 0.000 1.145 211 Y CA 2.117 60.105 58.100 -0.187 0.000 1.148 211 Y CB -0.454 37.672 38.460 -0.557 0.000 0.981 211 Y HN -0.037 nan 8.280 nan 0.000 0.507 212 G N -0.491 108.386 108.800 0.127 0.000 2.418 212 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 212 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 212 G C 1.555 176.403 174.900 -0.086 0.000 1.158 212 G CA 1.009 46.113 45.100 0.006 0.000 0.771 212 G HN 0.533 nan 8.290 nan 0.000 0.545 213 E N -0.867 119.238 120.200 -0.158 0.000 2.076 213 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 213 E C 1.663 178.075 176.600 -0.313 0.000 0.979 213 E CA 0.506 56.703 56.400 -0.339 0.000 0.807 213 E CB -0.012 29.297 29.700 -0.651 0.000 0.761 213 E HN 0.554 nan 8.360 nan 0.000 0.454 214 Y N -1.058 119.270 120.300 0.048 0.000 2.449 214 Y HA 0.163 4.713 4.550 0.000 0.000 0.254 214 Y C 1.401 177.493 175.900 0.320 0.000 1.140 214 Y CA -0.119 58.094 58.100 0.190 0.000 1.272 214 Y CB 1.067 39.514 38.460 -0.022 0.000 1.114 214 Y HN -0.037 nan 8.280 nan 0.000 0.525 215 V N -2.572 117.412 119.914 0.117 0.000 3.058 215 V HA -0.103 4.017 4.120 -0.000 0.000 0.233 215 V C 1.678 177.680 176.094 -0.152 0.000 1.255 215 V CA 0.164 62.436 62.300 -0.046 0.000 1.267 215 V CB -0.751 30.704 31.823 -0.612 0.000 1.049 215 V HN 0.211 nan 8.190 nan 0.000 0.486 216 Y N 3.042 123.061 120.300 -0.468 0.000 2.062 216 Y HA -0.250 4.300 4.550 -0.000 0.000 0.276 216 Y C -0.203 175.655 175.900 -0.069 0.000 1.189 216 Y CA 2.958 60.934 58.100 -0.207 0.000 1.130 216 Y CB -1.542 36.839 38.460 -0.133 0.000 0.959 216 Y HN 0.281 nan 8.280 nan 0.000 0.499 217 P HA -0.193 nan 4.420 nan 0.000 0.215 217 P C 0.999 178.088 177.300 -0.353 0.000 1.153 217 P CA 2.195 65.141 63.100 -0.257 0.000 0.853 217 P CB -0.296 31.191 31.700 -0.354 0.000 0.788 218 Y N -1.229 119.015 120.300 -0.093 0.000 2.220 218 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 218 Y C 2.382 178.198 175.900 -0.139 0.000 1.129 218 Y CA 0.798 58.852 58.100 -0.077 0.000 1.161 218 Y CB -1.512 36.922 38.460 -0.044 0.000 0.997 218 Y HN -0.252 nan 8.280 nan 0.000 0.522 219 V N 0.299 120.112 119.914 -0.168 0.000 2.453 219 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 219 V C 2.102 177.777 176.094 -0.699 0.000 1.048 219 V CA 1.945 63.945 62.300 -0.501 0.000 1.049 219 V CB -0.735 30.562 31.823 -0.876 0.000 0.672 219 V HN 0.410 nan 8.190 nan 0.000 0.457 220 N N -0.119 118.215 118.700 -0.610 0.000 2.084 220 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 220 N C 1.821 177.200 175.510 -0.218 0.000 1.030 220 N CA 1.912 54.712 53.050 -0.417 0.000 0.849 220 N CB -0.399 37.834 38.487 -0.423 0.000 1.012 220 N HN 0.570 nan 8.380 nan 0.000 0.423 221 Y N 0.517 120.665 120.300 -0.253 0.000 2.114 221 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 221 Y C 2.166 177.982 175.900 -0.140 0.000 1.143 221 Y CA 1.591 59.596 58.100 -0.158 0.000 1.135 221 Y CB -0.830 37.553 38.460 -0.127 0.000 0.980 221 Y HN 0.180 nan 8.280 nan 0.000 0.499 222 L N 0.681 121.850 121.223 -0.090 0.000 1.990 222 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 222 L C 2.189 178.917 176.870 -0.237 0.000 1.072 222 L CA 2.152 56.894 54.840 -0.164 0.000 0.755 222 L CB -0.976 41.035 42.059 -0.079 0.000 0.889 222 L HN 0.413 nan 8.230 nan 0.000 0.432 223 I N -1.319 119.095 120.570 -0.260 0.000 2.252 223 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 223 I C 2.377 178.395 176.117 -0.164 0.000 1.102 223 I CA 1.204 62.380 61.300 -0.207 0.000 1.385 223 I CB -0.432 37.410 38.000 -0.264 0.000 1.064 223 I HN 0.213 nan 8.210 nan 0.000 0.414 224 S N 0.281 115.869 115.700 -0.188 0.000 2.368 224 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 224 S C 1.924 176.421 174.600 -0.173 0.000 1.030 224 S CA 1.138 59.251 58.200 -0.145 0.000 0.999 224 S CB -0.191 62.933 63.200 -0.126 0.000 0.844 224 S HN 0.389 nan 8.310 nan 0.000 0.459 225 E N 1.196 121.214 120.200 -0.304 0.000 2.110 225 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 225 E C 2.079 178.600 176.600 -0.132 0.000 0.988 225 E CA 0.621 56.847 56.400 -0.291 0.000 0.804 225 E CB -0.385 29.004 29.700 -0.520 0.000 0.745 225 E HN 0.468 nan 8.360 nan 0.000 0.458 226 L N 0.794 121.946 121.223 -0.119 0.000 2.056 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 226 L C 2.313 179.219 176.870 0.060 0.000 1.078 226 L CA 1.013 55.844 54.840 -0.015 0.000 0.749 226 L CB -0.316 41.724 42.059 -0.032 0.000 0.901 226 L HN -0.039 nan 8.230 nan 0.000 0.433 227 K N -0.136 120.265 120.400 0.003 0.000 2.211 227 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 227 K C 1.552 178.161 176.600 0.016 0.000 1.050 227 K CA 1.049 57.343 56.287 0.011 0.000 0.945 227 K CB -0.444 32.051 32.500 -0.007 0.000 0.732 227 K HN 0.323 nan 8.250 nan 0.000 0.451 228 D N -0.338 120.071 120.400 0.016 0.000 2.234 228 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 228 D C 1.620 177.959 176.300 0.066 0.000 0.962 228 D CA 0.435 54.447 54.000 0.020 0.000 0.855 228 D CB -0.108 40.693 40.800 0.000 0.000 0.951 228 D HN 0.102 nan 8.370 nan 0.000 0.500 229 F N 0.638 120.547 119.950 -0.068 0.000 2.187 229 F HA 0.063 4.590 4.527 -0.000 0.000 0.295 229 F C 0.818 176.587 175.800 -0.052 0.000 1.091 229 F CA 0.639 58.602 58.000 -0.062 0.000 1.308 229 F CB 0.425 39.381 39.000 -0.072 0.000 1.030 229 F HN -0.239 nan 8.300 nan 0.000 0.487 230 S N -1.052 114.623 115.700 -0.041 0.000 2.565 230 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 230 S C -0.363 174.213 174.600 -0.041 0.000 1.153 230 S CA -0.724 57.391 58.200 -0.141 0.000 0.835 230 S CB 0.999 64.118 63.200 -0.134 0.000 1.122 230 S HN 0.111 nan 8.310 nan 0.000 0.462 231 D N 1.715 122.082 120.400 -0.056 0.000 2.349 231 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 231 D C 0.219 176.515 176.300 -0.006 0.000 1.029 231 D CA 0.559 54.545 54.000 -0.024 0.000 0.879 231 D CB -0.200 40.583 40.800 -0.028 0.000 0.906 231 D HN 0.547 nan 8.370 nan 0.000 0.528 232 T N 3.127 117.678 114.554 -0.004 0.000 2.849 232 T HA 0.032 4.382 4.350 -0.000 0.000 0.289 232 T C -2.341 172.372 174.700 0.023 0.000 1.010 232 T CA -0.719 61.387 62.100 0.010 0.000 1.161 232 T CB 0.746 69.628 68.868 0.023 0.000 0.989 232 T HN -0.012 nan 8.240 nan 0.000 0.523 233 P HA 0.192 nan 4.420 nan 0.000 0.265 233 P C -0.863 176.465 177.300 0.046 0.000 1.193 233 P CA -0.224 62.898 63.100 0.037 0.000 0.765 233 P CB 0.477 32.201 31.700 0.039 0.000 0.823 234 V N 5.561 125.508 119.914 0.056 0.000 2.448 234 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 234 V C 0.256 176.411 176.094 0.102 0.000 1.025 234 V CA -0.430 61.913 62.300 0.071 0.000 0.859 234 V CB 1.454 33.309 31.823 0.053 0.000 0.988 234 V HN 0.381 nan 8.190 nan 0.000 0.431 235 I N 4.819 125.465 120.570 0.126 0.000 2.406 235 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 235 I C -1.245 175.005 176.117 0.221 0.000 0.999 235 I CA -0.786 60.610 61.300 0.159 0.000 1.124 235 I CB 1.681 39.765 38.000 0.141 0.000 1.289 235 I HN 0.603 nan 8.210 nan 0.000 0.441 236 Y N 7.824 128.211 120.300 0.145 0.000 2.342 236 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 236 Y C -1.194 174.910 175.900 0.339 0.000 0.965 236 Y CA -1.220 57.000 58.100 0.199 0.000 1.159 236 Y CB 0.972 39.538 38.460 0.177 0.000 1.157 236 Y HN 0.421 nan 8.280 nan 0.000 0.486 237 F N 9.262 128.994 119.950 -0.363 0.000 2.420 237 F HA 0.673 5.200 4.527 0.000 0.000 0.342 237 F C -1.805 173.795 175.800 -0.334 0.000 1.113 237 F CA -1.373 56.422 58.000 -0.341 0.000 1.059 237 F CB 0.529 39.252 39.000 -0.461 0.000 1.128 237 F HN 0.335 nan 8.300 nan 0.000 0.475 238 F N 4.728 123.889 119.950 -1.316 0.000 2.615 238 F HA 0.639 5.166 4.527 0.000 0.000 0.312 238 F C -1.109 174.221 175.800 -0.784 0.000 1.119 238 F CA -1.354 56.087 58.000 -0.931 0.000 0.979 238 F CB 0.790 39.521 39.000 -0.448 0.000 1.266 238 F HN 0.321 nan 8.300 nan 0.000 0.444 239 R N 0.936 121.180 120.500 -0.428 0.000 2.580 239 R HA 0.562 4.902 4.340 -0.000 0.000 0.267 239 R C 0.893 177.139 176.300 -0.090 0.000 1.125 239 R CA 0.008 55.934 56.100 -0.291 0.000 1.188 239 R CB 0.589 30.859 30.300 -0.050 0.000 1.155 239 R HN 1.399 nan 8.270 nan 0.000 0.586 240 G N 0.650 109.309 108.800 -0.235 0.000 2.249 240 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 240 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 240 G C 0.876 175.531 174.900 -0.407 0.000 1.036 240 G CA 0.812 45.719 45.100 -0.321 0.000 0.824 240 G HN 0.510 nan 8.290 nan 0.000 0.504 241 S N 0.430 115.903 115.700 -0.378 0.000 2.372 241 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 241 S C 2.719 177.210 174.600 -0.180 0.000 1.044 241 S CA 2.340 60.333 58.200 -0.346 0.000 1.050 241 S CB -0.415 62.412 63.200 -0.622 0.000 0.901 241 S HN 1.566 nan 8.310 nan 0.000 0.447 242 S N 1.067 116.601 115.700 -0.277 0.000 2.419 242 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 242 S C 1.881 176.328 174.600 -0.256 0.000 1.016 242 S CA 1.278 59.351 58.200 -0.212 0.000 0.974 242 S CB -0.518 62.558 63.200 -0.207 0.000 0.786 242 S HN 0.401 nan 8.310 nan 0.000 0.492 243 S N 0.660 116.069 115.700 -0.486 0.000 2.371 243 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 243 S C 0.990 175.260 174.600 -0.550 0.000 1.029 243 S CA 0.857 58.662 58.200 -0.659 0.000 0.978 243 S CB -0.444 62.058 63.200 -1.162 0.000 0.833 243 S HN 0.605 nan 8.310 nan 0.000 0.466 244 F N 0.484 120.360 119.950 -0.123 0.000 2.695 244 F HA 0.428 4.955 4.527 -0.000 0.000 0.303 244 F C 1.451 177.156 175.800 -0.157 0.000 1.091 244 F CA -0.938 56.897 58.000 -0.274 0.000 1.300 244 F CB -0.706 37.820 39.000 -0.791 0.000 1.071 244 F HN 0.166 nan 8.300 nan 0.000 0.578 245 I N 1.382 122.036 120.570 0.140 0.000 2.185 245 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 245 I C 2.022 178.101 176.117 -0.064 0.000 1.088 245 I CA 1.775 63.156 61.300 0.136 0.000 1.347 245 I CB -0.508 37.570 38.000 0.130 0.000 1.041 245 I HN 0.086 nan 8.210 nan 0.000 0.415 246 D N -0.752 119.637 120.400 -0.019 0.000 2.264 246 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 246 D C 2.153 178.392 176.300 -0.102 0.000 0.966 246 D CA 1.053 55.038 54.000 -0.024 0.000 0.864 246 D CB 0.004 40.846 40.800 0.070 0.000 0.933 246 D HN 0.444 nan 8.370 nan 0.000 0.499 247 L N -0.439 120.718 121.223 -0.109 0.000 2.145 247 L HA 0.131 4.471 4.340 -0.000 0.000 0.201 247 L C 2.505 179.192 176.870 -0.306 0.000 1.075 247 L CA 0.756 55.502 54.840 -0.157 0.000 0.773 247 L CB -0.444 41.584 42.059 -0.052 0.000 0.936 247 L HN -0.004 nan 8.230 nan 0.000 0.451 248 A N 0.457 123.047 122.820 -0.383 0.000 1.978 248 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 248 A C 2.243 179.558 177.584 -0.448 0.000 1.170 248 A CA 1.901 53.553 52.037 -0.641 0.000 0.636 248 A CB -0.968 17.750 19.000 -0.471 0.000 0.810 248 A HN 0.353 nan 8.150 nan 0.000 0.448 249 V N -2.313 117.415 119.914 -0.310 0.000 2.867 249 V HA -0.169 3.951 4.120 -0.000 0.000 0.260 249 V C 1.356 177.353 176.094 -0.162 0.000 1.099 249 V CA 2.167 64.317 62.300 -0.250 0.000 1.122 249 V CB -0.783 30.763 31.823 -0.461 0.000 0.708 249 V HN 0.399 nan 8.190 nan 0.000 0.490 250 D N -0.967 119.311 120.400 -0.203 0.000 2.269 250 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 250 D C 0.624 176.909 176.300 -0.025 0.000 0.963 250 D CA 0.606 54.561 54.000 -0.074 0.000 0.864 250 D CB -0.247 40.569 40.800 0.026 0.000 0.936 250 D HN 0.543 nan 8.370 nan 0.000 0.505 251 Y N 0.822 121.093 120.300 -0.048 0.000 2.550 251 Y HA 0.076 4.626 4.550 -0.000 0.000 0.343 251 Y C 1.607 177.461 175.900 -0.075 0.000 1.245 251 Y CA -0.199 57.823 58.100 -0.129 0.000 1.462 251 Y CB 0.253 38.583 38.460 -0.218 0.000 1.340 251 Y HN -0.273 nan 8.280 nan 0.000 0.604 252 R N 1.219 121.778 120.500 0.098 0.000 2.788 252 R HA 0.378 4.718 4.340 -0.000 0.000 0.264 252 R C 0.143 176.468 176.300 0.041 0.000 1.267 252 R CA -0.146 55.981 56.100 0.046 0.000 1.213 252 R CB -0.301 30.007 30.300 0.012 0.000 1.256 252 R HN 0.608 nan 8.270 nan 0.000 0.556 253 A N 0.516 123.381 122.820 0.076 0.000 2.407 253 A HA 0.036 4.356 4.320 -0.000 0.000 0.248 253 A C 0.549 178.167 177.584 0.057 0.000 1.082 253 A CA -0.318 51.766 52.037 0.078 0.000 0.785 253 A CB 0.425 19.517 19.000 0.154 0.000 1.020 253 A HN 0.244 nan 8.150 nan 0.000 0.489 254 D N 0.262 120.696 120.400 0.057 0.000 2.249 254 D HA 0.242 4.882 4.640 -0.000 0.000 0.205 254 D C 0.604 176.921 176.300 0.029 0.000 0.962 254 D CA 1.730 55.757 54.000 0.045 0.000 0.860 254 D CB 0.271 41.104 40.800 0.054 0.000 0.955 254 D HN 0.686 nan 8.370 nan 0.000 0.505 255 A N 0.280 123.125 122.820 0.042 0.000 2.574 255 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 255 A C -1.485 176.138 177.584 0.064 0.000 1.062 255 A CA -0.596 51.441 52.037 -0.001 0.000 0.686 255 A CB 1.263 20.301 19.000 0.063 0.000 1.285 255 A HN 0.034 nan 8.150 nan 0.000 0.403 256 L N 1.534 122.759 121.223 0.003 0.000 2.305 256 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 256 L C 0.396 177.396 176.870 0.218 0.000 1.013 256 L CA -0.552 54.434 54.840 0.242 0.000 0.819 256 L CB 1.899 44.177 42.059 0.364 0.000 1.227 256 L HN 0.666 nan 8.230 nan 0.000 0.417 257 S N 3.254 119.058 115.700 0.173 0.000 2.430 257 S HA 0.552 5.022 4.470 -0.000 0.000 0.289 257 S C -0.270 174.283 174.600 -0.080 0.000 1.143 257 S CA -0.677 57.591 58.200 0.115 0.000 1.067 257 S CB 0.520 63.831 63.200 0.186 0.000 0.964 257 S HN 0.389 nan 8.310 nan 0.000 0.485 258 V N 2.666 122.497 119.914 -0.138 0.000 3.019 258 V HA 0.788 4.908 4.120 -0.000 0.000 0.317 258 V C -0.167 175.791 176.094 -0.227 0.000 1.094 258 V CA -1.086 60.969 62.300 -0.408 0.000 1.000 258 V CB 1.714 33.317 31.823 -0.365 0.000 1.060 258 V HN 0.780 nan 8.190 nan 0.000 0.443 259 D N 0.835 121.022 120.400 -0.355 0.000 2.507 259 D HA 0.211 4.851 4.640 -0.000 0.000 0.280 259 D C 0.585 176.785 176.300 -0.167 0.000 1.219 259 D CA -0.430 53.414 54.000 -0.259 0.000 1.085 259 D CB 0.254 40.650 40.800 -0.674 0.000 1.134 259 D HN 0.847 nan 8.370 nan 0.000 0.583 260 W N -0.985 120.260 121.300 -0.092 0.000 3.377 260 W HA 0.219 4.879 4.660 0.000 0.000 0.277 260 W C 1.132 177.594 176.519 -0.094 0.000 1.311 260 W CA 0.119 57.412 57.345 -0.087 0.000 1.703 260 W CB -0.806 28.620 29.460 -0.056 0.000 1.095 260 W HN 0.239 nan 8.180 nan 0.000 0.715 261 S N 0.213 115.700 115.700 -0.355 0.000 2.562 261 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 261 S C 0.680 175.173 174.600 -0.178 0.000 0.975 261 S CA 0.403 58.439 58.200 -0.274 0.000 0.918 261 S CB -1.039 61.937 63.200 -0.374 0.000 0.772 261 S HN 0.246 nan 8.310 nan 0.000 0.531 262 V N -1.376 118.437 119.914 -0.169 0.000 3.074 262 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 262 V C -1.404 174.613 176.094 -0.128 0.000 1.117 262 V CA -1.202 61.006 62.300 -0.154 0.000 1.014 262 V CB 1.613 33.315 31.823 -0.201 0.000 1.057 262 V HN 0.102 nan 8.190 nan 0.000 0.438 263 D N 0.517 120.833 120.400 -0.139 0.000 2.441 263 D HA 0.497 5.137 4.640 -0.000 0.000 0.231 263 D C 0.892 177.067 176.300 -0.209 0.000 1.073 263 D CA -0.415 53.510 54.000 -0.125 0.000 0.850 263 D CB 1.199 41.948 40.800 -0.085 0.000 1.062 263 D HN 0.544 nan 8.370 nan 0.000 0.524 264 I N 4.652 125.079 120.570 -0.238 0.000 2.208 264 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 264 I C -0.790 175.174 176.117 -0.256 0.000 1.097 264 I CA 0.805 61.872 61.300 -0.389 0.000 1.363 264 I CB -0.841 36.986 38.000 -0.288 0.000 1.051 264 I HN 0.459 nan 8.210 nan 0.000 0.413 265 P HA -0.200 nan 4.420 nan 0.000 0.215 265 P C 1.437 178.746 177.300 0.015 0.000 1.153 265 P CA 1.369 64.484 63.100 0.025 0.000 0.853 265 P CB 0.089 31.783 31.700 -0.010 0.000 0.788 266 E N -0.611 119.549 120.200 -0.067 0.000 2.107 266 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 266 E C 1.885 178.419 176.600 -0.110 0.000 0.982 266 E CA 0.894 57.251 56.400 -0.072 0.000 0.809 266 E CB -1.076 28.573 29.700 -0.086 0.000 0.756 266 E HN 0.112 nan 8.360 nan 0.000 0.459 267 L N -0.550 120.531 121.223 -0.238 0.000 2.083 267 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 267 L C 1.987 178.796 176.870 -0.102 0.000 1.083 267 L CA 0.904 55.555 54.840 -0.315 0.000 0.752 267 L CB -0.420 41.072 42.059 -0.944 0.000 0.899 267 L HN 0.173 nan 8.230 nan 0.000 0.433 268 F N 0.547 120.482 119.950 -0.024 0.000 2.293 268 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 268 F C 2.330 178.187 175.800 0.095 0.000 1.086 268 F CA 1.195 59.289 58.000 0.158 0.000 1.375 268 F CB -0.369 38.696 39.000 0.108 0.000 1.045 268 F HN -0.022 nan 8.300 nan 0.000 0.516 269 K N -0.189 120.322 120.400 0.185 0.000 2.365 269 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 269 K C 1.864 178.471 176.600 0.013 0.000 1.042 269 K CA 1.049 57.390 56.287 0.090 0.000 0.987 269 K CB 0.111 32.635 32.500 0.040 0.000 0.779 269 K HN 0.410 nan 8.250 nan 0.000 0.484 270 I N -2.812 117.716 120.570 -0.070 0.000 4.139 270 I HA 0.143 4.313 4.170 -0.000 0.000 0.320 270 I C -0.563 175.380 176.117 -0.290 0.000 1.290 270 I CA -0.216 60.932 61.300 -0.254 0.000 1.253 270 I CB 0.672 38.390 38.000 -0.471 0.000 1.122 270 I HN -0.218 nan 8.210 nan 0.000 0.421 271 Y N 1.432 121.832 120.300 0.167 0.000 2.393 271 Y HA 0.437 4.987 4.550 -0.000 0.000 0.341 271 Y C -0.647 175.404 175.900 0.251 0.000 0.988 271 Y CA -1.478 56.748 58.100 0.210 0.000 1.078 271 Y CB 1.189 39.826 38.460 0.295 0.000 1.203 271 Y HN -0.033 nan 8.280 nan 0.000 0.453 272 D N 3.053 123.665 120.400 0.352 0.000 2.631 272 D HA 0.237 4.877 4.640 -0.000 0.000 0.227 272 D C -0.775 175.640 176.300 0.192 0.000 1.146 272 D CA -0.005 54.148 54.000 0.254 0.000 1.009 272 D CB -0.211 40.694 40.800 0.175 0.000 1.057 272 D HN 0.225 nan 8.370 nan 0.000 0.509 273 K N 0.458 120.968 120.400 0.183 0.000 2.522 273 K HA 0.609 4.929 4.320 -0.000 0.000 0.275 273 K C -0.001 176.505 176.600 -0.156 0.000 1.006 273 K CA -0.994 55.249 56.287 -0.073 0.000 0.890 273 K CB 1.357 33.670 32.500 -0.311 0.000 1.475 273 K HN 0.196 nan 8.250 nan 0.000 0.441 274 G N 0.404 109.069 108.800 -0.225 0.000 2.425 274 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 274 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 274 G C -1.124 173.479 174.900 -0.495 0.000 1.159 274 G CA -0.162 44.907 45.100 -0.052 0.000 0.865 274 G HN 0.181 nan 8.290 nan 0.000 0.515 275 F N -0.860 119.221 119.950 0.218 0.000 2.565 275 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 275 F C 0.152 176.060 175.800 0.180 0.000 1.091 275 F CA -0.745 57.289 58.000 0.057 0.000 0.915 275 F CB 2.811 41.613 39.000 -0.330 0.000 1.208 275 F HN 0.433 nan 8.300 nan 0.000 0.453 276 Q N 1.563 121.514 119.800 0.253 0.000 2.365 276 Q HA 0.723 5.063 4.340 -0.000 0.000 0.269 276 Q C -0.258 175.745 176.000 0.004 0.000 1.061 276 Q CA -0.365 55.477 55.803 0.066 0.000 0.816 276 Q CB 2.443 31.201 28.738 0.034 0.000 1.325 276 Q HN 1.012 nan 8.270 nan 0.000 0.446 277 G N 2.294 110.997 108.800 -0.161 0.000 2.298 277 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.309 277 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.309 277 G C -1.295 173.466 174.900 -0.231 0.000 1.279 277 G CA -0.137 44.822 45.100 -0.235 0.000 1.042 277 G HN 0.883 nan 8.290 nan 0.000 0.480 278 N N -0.661 117.931 118.700 -0.180 0.000 2.595 278 N HA 0.309 5.049 4.740 -0.000 0.000 0.291 278 N C -0.227 175.278 175.510 -0.009 0.000 1.706 278 N CA -0.275 52.722 53.050 -0.087 0.000 0.867 278 N CB 0.361 38.840 38.487 -0.013 0.000 1.414 278 N HN 0.931 nan 8.380 nan 0.000 0.492 279 L N 1.354 122.494 121.223 -0.138 0.000 2.540 279 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 279 L C 0.789 177.607 176.870 -0.086 0.000 1.212 279 L CA 0.360 55.177 54.840 -0.038 0.000 0.893 279 L CB 0.362 42.454 42.059 0.055 0.000 1.138 279 L HN 0.293 nan 8.230 nan 0.000 0.491 280 E N 6.827 126.900 120.200 -0.212 0.000 2.351 280 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 280 E C -1.737 174.562 176.600 -0.501 0.000 1.031 280 E CA -1.319 54.660 56.400 -0.701 0.000 0.911 280 E CB 0.975 30.104 29.700 -0.952 0.000 0.986 280 E HN 0.550 nan 8.360 nan 0.000 0.446 281 P HA -0.224 nan 4.420 nan 0.000 0.216 281 P C 0.750 177.843 177.300 -0.345 0.000 1.150 281 P CA 1.709 64.624 63.100 -0.308 0.000 0.843 281 P CB 0.148 31.726 31.700 -0.202 0.000 0.787 282 A N -0.775 121.842 122.820 -0.338 0.000 2.131 282 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 282 A C 2.225 179.740 177.584 -0.116 0.000 1.158 282 A CA 1.349 53.299 52.037 -0.144 0.000 0.665 282 A CB -1.677 17.292 19.000 -0.052 0.000 0.795 282 A HN 0.065 nan 8.150 nan 0.000 0.460 283 V N -0.053 119.758 119.914 -0.173 0.000 2.469 283 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 283 V C 2.331 178.378 176.094 -0.078 0.000 1.064 283 V CA 1.826 64.070 62.300 -0.092 0.000 1.066 283 V CB -0.673 31.105 31.823 -0.076 0.000 0.667 283 V HN 0.636 nan 8.190 nan 0.000 0.461 284 L N -1.499 119.618 121.223 -0.177 0.000 2.456 284 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 284 L C 2.091 178.857 176.870 -0.173 0.000 1.148 284 L CA 1.043 55.774 54.840 -0.182 0.000 0.825 284 L CB -0.480 41.424 42.059 -0.257 0.000 0.937 284 L HN 0.355 nan 8.230 nan 0.000 0.450 285 Y N -0.246 120.035 120.300 -0.031 0.000 2.544 285 Y HA 0.198 4.748 4.550 -0.000 0.000 0.286 285 Y C 1.630 177.515 175.900 -0.025 0.000 1.141 285 Y CA -0.268 57.815 58.100 -0.028 0.000 1.299 285 Y CB -0.471 37.967 38.460 -0.038 0.000 1.030 285 Y HN 0.075 nan 8.280 nan 0.000 0.543 286 A N 0.110 122.992 122.820 0.102 0.000 2.249 286 A HA 0.479 4.799 4.320 -0.000 0.000 0.281 286 A C 0.615 178.213 177.584 0.023 0.000 1.127 286 A CA -0.141 51.928 52.037 0.054 0.000 0.833 286 A CB -0.222 18.798 19.000 0.033 0.000 1.140 286 A HN 0.252 nan 8.150 nan 0.000 0.502 287 S N -0.864 114.838 115.700 0.004 0.000 2.584 287 S HA 0.114 4.584 4.470 -0.000 0.000 0.270 287 S C 0.556 175.124 174.600 -0.053 0.000 1.346 287 S CA 0.266 58.450 58.200 -0.027 0.000 1.018 287 S CB 0.469 63.654 63.200 -0.025 0.000 0.899 287 S HN 0.651 nan 8.310 nan 0.000 0.542 288 E N 0.640 120.754 120.200 -0.143 0.000 2.209 288 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 288 E C 1.837 178.386 176.600 -0.085 0.000 0.993 288 E CA 1.307 57.540 56.400 -0.279 0.000 0.819 288 E CB -0.119 29.165 29.700 -0.693 0.000 0.745 288 E HN 0.920 nan 8.360 nan 0.000 0.477 289 E N 0.855 121.027 120.200 -0.047 0.000 2.077 289 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 289 E C 2.111 178.738 176.600 0.046 0.000 0.989 289 E CA 1.061 57.471 56.400 0.017 0.000 0.800 289 E CB 0.184 29.887 29.700 0.004 0.000 0.746 289 E HN 0.026 nan 8.360 nan 0.000 0.452 290 V N 1.243 121.175 119.914 0.030 0.000 2.358 290 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 290 V C 2.389 178.517 176.094 0.058 0.000 1.047 290 V CA 1.669 63.989 62.300 0.035 0.000 1.035 290 V CB -0.388 31.447 31.823 0.021 0.000 0.658 290 V HN 0.350 nan 8.190 nan 0.000 0.452 291 I N 0.008 120.629 120.570 0.084 0.000 2.208 291 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 291 I C 2.582 178.788 176.117 0.148 0.000 1.097 291 I CA 2.048 63.424 61.300 0.127 0.000 1.363 291 I CB -0.348 37.776 38.000 0.208 0.000 1.051 291 I HN 0.431 nan 8.210 nan 0.000 0.413 292 E N 1.016 121.346 120.200 0.217 0.000 2.031 292 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 292 E C 2.220 178.865 176.600 0.075 0.000 0.994 292 E CA 1.391 57.889 56.400 0.163 0.000 0.800 292 E CB -0.087 29.751 29.700 0.229 0.000 0.752 292 E HN 0.380 nan 8.360 nan 0.000 0.447 293 E N 0.418 120.660 120.200 0.070 0.000 2.077 293 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 293 E C 1.877 178.495 176.600 0.030 0.000 0.989 293 E CA 1.060 57.486 56.400 0.044 0.000 0.800 293 E CB 0.106 29.829 29.700 0.039 0.000 0.746 293 E HN 0.101 nan 8.360 nan 0.000 0.452 294 K N -0.082 120.337 120.400 0.033 0.000 2.097 294 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 294 K C 2.229 178.846 176.600 0.028 0.000 1.050 294 K CA 1.414 57.717 56.287 0.026 0.000 0.938 294 K CB -0.513 32.001 32.500 0.024 0.000 0.718 294 K HN 0.168 nan 8.250 nan 0.000 0.442 295 T N 2.281 116.847 114.554 0.020 0.000 2.732 295 T HA 0.014 4.364 4.350 -0.000 0.000 0.261 295 T C 2.088 176.736 174.700 -0.086 0.000 1.040 295 T CA 0.759 62.851 62.100 -0.013 0.000 1.145 295 T CB -0.172 68.642 68.868 -0.089 0.000 0.866 295 T HN 0.062 nan 8.240 nan 0.000 0.427 296 L N 0.884 122.058 121.223 -0.083 0.000 2.141 296 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 296 L C 2.973 179.796 176.870 -0.078 0.000 1.094 296 L CA 1.121 55.896 54.840 -0.109 0.000 0.763 296 L CB -0.949 41.109 42.059 -0.002 0.000 0.908 296 L HN 0.370 nan 8.230 nan 0.000 0.437 297 G N 0.359 109.144 108.800 -0.026 0.000 2.422 297 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 297 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 297 G C 1.563 176.449 174.900 -0.023 0.000 1.146 297 G CA 0.811 45.907 45.100 -0.007 0.000 0.769 297 G HN 0.250 nan 8.290 nan 0.000 0.547 298 L N 0.324 121.528 121.223 -0.033 0.000 2.049 298 L HA 0.244 4.584 4.340 -0.000 0.000 0.203 298 L C 2.663 179.474 176.870 -0.098 0.000 1.074 298 L CA 1.225 56.046 54.840 -0.031 0.000 0.749 298 L CB -0.651 41.432 42.059 0.040 0.000 0.907 298 L HN 0.174 nan 8.230 nan 0.000 0.439 299 L N -0.356 120.746 121.223 -0.200 0.000 2.043 299 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 299 L C 2.753 179.450 176.870 -0.290 0.000 1.075 299 L CA 1.608 56.202 54.840 -0.410 0.000 0.752 299 L CB -0.594 40.848 42.059 -1.029 0.000 0.891 299 L HN 0.271 nan 8.230 nan 0.000 0.432 300 R N -0.240 120.157 120.500 -0.171 0.000 2.193 300 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 300 R C 2.128 178.501 176.300 0.121 0.000 1.110 300 R CA 0.905 57.096 56.100 0.151 0.000 0.988 300 R CB -0.152 30.242 30.300 0.156 0.000 0.871 300 R HN 0.390 nan 8.270 nan 0.000 0.458 301 R N 0.002 120.526 120.500 0.039 0.000 2.290 301 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 301 R C 0.151 176.464 176.300 0.022 0.000 0.913 301 R CA -0.106 56.013 56.100 0.032 0.000 1.040 301 R CB 0.405 30.708 30.300 0.006 0.000 0.992 301 R HN 0.020 nan 8.270 nan 0.000 0.500 302 I N 4.338 124.905 120.570 -0.004 0.000 2.664 302 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 302 I C -1.171 174.966 176.117 0.034 0.000 1.154 302 I CA -0.988 60.273 61.300 -0.065 0.000 1.402 302 I CB 0.476 38.330 38.000 -0.245 0.000 1.395 302 I HN -0.024 nan 8.210 nan 0.000 0.545 303 P HA -0.006 nan 4.420 nan 0.000 0.235 303 P C 0.356 177.636 177.300 -0.032 0.000 1.177 303 P CA 0.556 63.662 63.100 0.010 0.000 0.785 303 P CB 0.394 32.115 31.700 0.035 0.000 0.885 304 V N -2.340 117.474 119.914 -0.167 0.000 3.096 304 V HA 0.441 4.561 4.120 -0.000 0.000 0.319 304 V C 0.973 177.097 176.094 0.050 0.000 1.082 304 V CA -0.703 61.502 62.300 -0.157 0.000 1.022 304 V CB 1.510 33.059 31.823 -0.456 0.000 1.103 304 V HN -0.281 nan 8.190 nan 0.000 0.455 305 K N -0.108 120.336 120.400 0.072 0.000 2.374 305 K HA 0.386 4.706 4.320 -0.000 0.000 0.202 305 K C 0.213 176.930 176.600 0.194 0.000 1.040 305 K CA 0.393 56.758 56.287 0.130 0.000 1.085 305 K CB 0.883 33.406 32.500 0.038 0.000 0.873 305 K HN 0.911 nan 8.250 nan 0.000 0.539 306 T N -1.053 113.615 114.554 0.190 0.000 2.718 306 T HA 0.238 4.588 4.350 -0.000 0.000 0.306 306 T C -1.204 173.608 174.700 0.187 0.000 1.485 306 T CA -0.586 61.641 62.100 0.212 0.000 0.997 306 T CB 0.995 69.945 68.868 0.136 0.000 1.504 306 T HN 0.236 nan 8.240 nan 0.000 0.497 307 R N -0.335 120.304 120.500 0.232 0.000 3.878 307 R HA -0.162 4.178 4.340 -0.000 0.000 0.330 307 R C -1.459 175.124 176.300 0.472 0.000 1.186 307 R CA 0.756 57.026 56.100 0.282 0.000 0.885 307 R CB -2.195 28.268 30.300 0.272 0.000 1.377 307 R HN 0.554 nan 8.270 nan 0.000 0.523 308 Y N -0.216 120.244 120.300 0.267 0.000 2.425 308 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 308 Y C -0.826 175.184 175.900 0.185 0.000 0.969 308 Y CA -1.214 57.050 58.100 0.273 0.000 1.052 308 Y CB 1.773 40.219 38.460 -0.024 0.000 1.215 308 Y HN -0.131 nan 8.280 nan 0.000 0.451 309 V N 7.770 127.335 119.914 -0.581 0.000 2.569 309 V HA 0.257 4.377 4.120 -0.000 0.000 0.301 309 V C -0.762 174.857 176.094 -0.791 0.000 1.044 309 V CA -1.061 60.967 62.300 -0.454 0.000 0.874 309 V CB 1.386 33.191 31.823 -0.031 0.000 1.002 309 V HN 0.719 nan 8.190 nan 0.000 0.424 310 F N 5.712 125.200 119.950 -0.770 0.000 2.484 310 F HA 0.596 5.123 4.527 0.000 0.000 0.360 310 F C 0.300 175.919 175.800 -0.301 0.000 1.101 310 F CA 0.906 58.622 58.000 -0.474 0.000 1.251 310 F CB 0.504 39.385 39.000 -0.197 0.000 1.132 310 F HN 0.626 nan 8.300 nan 0.000 0.570 311 N N 4.010 121.989 118.700 -1.201 0.000 3.179 311 N HA 0.355 5.095 4.740 -0.000 0.000 0.250 311 N C -1.480 173.451 175.510 -0.965 0.000 1.507 311 N CA -0.578 51.912 53.050 -0.933 0.000 0.883 311 N CB 1.119 39.118 38.487 -0.813 0.000 1.435 311 N HN 0.614 nan 8.380 nan 0.000 0.532 312 L N -0.094 120.785 121.223 -0.573 0.000 2.490 312 L HA 0.417 4.757 4.340 -0.000 0.000 0.245 312 L C 1.844 178.620 176.870 -0.157 0.000 1.185 312 L CA -0.159 54.488 54.840 -0.322 0.000 0.813 312 L CB 0.383 42.329 42.059 -0.189 0.000 1.233 312 L HN 0.816 nan 8.230 nan 0.000 0.489 313 G N -2.088 106.785 108.800 0.122 0.000 2.777 313 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 313 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 313 G C 0.316 175.539 174.900 0.538 0.000 1.149 313 G CA 0.344 45.672 45.100 0.379 0.000 0.785 313 G HN 0.636 nan 8.290 nan 0.000 0.536 314 H N -1.395 117.842 119.070 0.277 0.000 2.967 314 H HA 0.379 4.935 4.556 -0.000 0.000 0.318 314 H C 0.051 175.383 175.328 0.006 0.000 1.375 314 H CA -0.110 56.075 56.048 0.228 0.000 1.132 314 H CB 1.063 31.105 29.762 0.467 0.000 1.848 314 H HN 0.111 nan 8.280 nan 0.000 0.524 315 G N 1.362 109.960 108.800 -0.336 0.000 2.630 315 G HA2 0.283 4.243 3.960 -0.000 0.000 0.236 315 G HA3 0.283 4.243 3.960 -0.000 0.000 0.236 315 G C 0.152 175.065 174.900 0.021 0.000 1.248 315 G CA -0.467 44.536 45.100 -0.163 0.000 0.844 315 G HN 0.471 nan 8.290 nan 0.000 0.588 316 L N 0.683 121.846 121.223 -0.100 0.000 2.483 316 L HA 0.328 4.668 4.340 -0.000 0.000 0.276 316 L C 1.198 177.998 176.870 -0.117 0.000 1.213 316 L CA -0.347 54.400 54.840 -0.155 0.000 0.843 316 L CB 0.613 42.498 42.059 -0.290 0.000 1.107 316 L HN 0.613 nan 8.230 nan 0.000 0.487 317 A N 3.873 126.619 122.820 -0.124 0.000 2.327 317 A HA 0.436 4.756 4.320 -0.000 0.000 0.283 317 A C -1.688 175.826 177.584 -0.117 0.000 1.127 317 A CA -1.352 50.657 52.037 -0.046 0.000 0.810 317 A CB 0.371 19.396 19.000 0.042 0.000 1.066 317 A HN 0.615 nan 8.150 nan 0.000 0.492 318 P HA -0.170 nan 4.420 nan 0.000 0.218 318 P C 0.473 177.749 177.300 -0.040 0.000 1.146 318 P CA 1.718 64.764 63.100 -0.088 0.000 0.813 318 P CB 0.135 31.816 31.700 -0.032 0.000 0.778 319 D N -2.466 117.948 120.400 0.023 0.000 2.339 319 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 319 D C 0.516 176.880 176.300 0.107 0.000 1.050 319 D CA 0.113 54.165 54.000 0.086 0.000 0.856 319 D CB -0.802 40.074 40.800 0.127 0.000 0.922 319 D HN 0.147 nan 8.370 nan 0.000 0.518 320 M N 0.949 120.538 119.600 -0.019 0.000 2.233 320 M HA 0.132 4.612 4.480 -0.000 0.000 0.350 320 M C 0.266 176.591 176.300 0.040 0.000 1.176 320 M CA -0.029 55.221 55.300 -0.083 0.000 1.150 320 M CB 1.008 33.434 32.600 -0.290 0.000 1.530 320 M HN -0.148 nan 8.290 nan 0.000 0.459 321 E N 1.896 122.146 120.200 0.082 0.000 2.366 321 E HA -0.042 4.308 4.350 -0.000 0.000 0.266 321 E C 0.618 177.353 176.600 0.224 0.000 1.015 321 E CA -0.353 56.134 56.400 0.146 0.000 0.906 321 E CB 0.867 30.623 29.700 0.093 0.000 0.979 321 E HN 0.496 nan 8.360 nan 0.000 0.443 322 L N 4.511 125.890 121.223 0.260 0.000 2.043 322 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 322 L C 2.083 179.013 176.870 0.100 0.000 1.075 322 L CA 2.065 56.993 54.840 0.146 0.000 0.752 322 L CB -0.343 41.639 42.059 -0.129 0.000 0.891 322 L HN 0.703 nan 8.230 nan 0.000 0.432 323 E N -0.669 119.577 120.200 0.076 0.000 2.110 323 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 323 E C 2.101 178.765 176.600 0.107 0.000 0.988 323 E CA 1.378 57.820 56.400 0.069 0.000 0.804 323 E CB -0.031 29.694 29.700 0.040 0.000 0.745 323 E HN 0.547 nan 8.360 nan 0.000 0.458 324 K N -0.208 120.253 120.400 0.103 0.000 2.155 324 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 324 K C 2.077 178.779 176.600 0.171 0.000 1.052 324 K CA 0.901 57.261 56.287 0.122 0.000 0.948 324 K CB 0.225 32.761 32.500 0.060 0.000 0.728 324 K HN 0.030 nan 8.250 nan 0.000 0.448 325 V N 1.823 121.834 119.914 0.161 0.000 2.358 325 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 325 V C 1.942 178.129 176.094 0.155 0.000 1.047 325 V CA 1.665 64.067 62.300 0.170 0.000 1.035 325 V CB -0.313 31.681 31.823 0.286 0.000 0.658 325 V HN 0.264 nan 8.190 nan 0.000 0.452 326 K N -0.870 119.618 120.400 0.146 0.000 2.063 326 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 326 K C 2.181 178.848 176.600 0.112 0.000 1.048 326 K CA 2.021 58.373 56.287 0.109 0.000 0.928 326 K CB -0.417 32.136 32.500 0.088 0.000 0.713 326 K HN 0.529 nan 8.250 nan 0.000 0.442 327 Y N 1.760 122.077 120.300 0.028 0.000 2.097 327 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 327 Y C 2.094 177.995 175.900 0.002 0.000 1.152 327 Y CA 1.409 59.517 58.100 0.015 0.000 1.136 327 Y CB -0.514 37.953 38.460 0.013 0.000 0.975 327 Y HN -0.017 nan 8.280 nan 0.000 0.498 328 L N -0.341 120.876 121.223 -0.010 0.000 2.013 328 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 328 L C 2.291 179.059 176.870 -0.170 0.000 1.073 328 L CA 1.980 56.753 54.840 -0.112 0.000 0.753 328 L CB -1.164 40.917 42.059 0.036 0.000 0.890 328 L HN 0.172 nan 8.230 nan 0.000 0.432 329 V N -0.069 119.811 119.914 -0.057 0.000 2.332 329 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 329 V C 2.262 178.305 176.094 -0.085 0.000 1.055 329 V CA 2.081 64.358 62.300 -0.039 0.000 1.038 329 V CB -0.858 30.992 31.823 0.045 0.000 0.651 329 V HN 0.489 nan 8.190 nan 0.000 0.450 330 D N -0.466 119.875 120.400 -0.100 0.000 2.224 330 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 330 D C 1.973 178.177 176.300 -0.161 0.000 0.965 330 D CA 0.757 54.697 54.000 -0.100 0.000 0.852 330 D CB -0.001 40.758 40.800 -0.069 0.000 0.947 330 D HN 0.274 nan 8.370 nan 0.000 0.494 331 L N 0.529 121.576 121.223 -0.294 0.000 2.046 331 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 331 L C 2.357 179.117 176.870 -0.183 0.000 1.077 331 L CA 1.158 55.813 54.840 -0.307 0.000 0.747 331 L CB -0.389 41.390 42.059 -0.467 0.000 0.896 331 L HN -0.121 nan 8.230 nan 0.000 0.432 332 V N -0.864 118.902 119.914 -0.247 0.000 2.323 332 V HA -0.257 3.863 4.120 -0.000 0.000 0.244 332 V C 2.383 178.480 176.094 0.004 0.000 1.041 332 V CA 1.610 63.787 62.300 -0.205 0.000 1.025 332 V CB -0.598 30.952 31.823 -0.455 0.000 0.656 332 V HN 0.406 nan 8.190 nan 0.000 0.451 333 K N 1.102 121.495 120.400 -0.011 0.000 2.280 333 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 333 K C 2.082 178.706 176.600 0.039 0.000 1.047 333 K CA 1.644 57.952 56.287 0.036 0.000 0.942 333 K CB -0.244 32.269 32.500 0.022 0.000 0.739 333 K HN 0.640 nan 8.250 nan 0.000 0.457 334 S N -0.022 115.695 115.700 0.028 0.000 2.575 334 S HA 0.037 4.507 4.470 -0.000 0.000 0.215 334 S C 0.338 174.973 174.600 0.057 0.000 0.966 334 S CA -0.604 57.610 58.200 0.023 0.000 0.911 334 S CB -0.250 62.949 63.200 -0.002 0.000 0.780 334 S HN 0.173 nan 8.310 nan 0.000 0.514 335 F N 5.768 125.694 119.950 -0.040 0.000 2.506 335 F HA 0.417 4.943 4.527 -0.000 0.000 0.371 335 F C -2.237 173.533 175.800 -0.050 0.000 1.078 335 F CA -2.757 55.229 58.000 -0.024 0.000 1.195 335 F CB 0.488 39.505 39.000 0.028 0.000 1.099 335 F HN 0.060 nan 8.300 nan 0.000 0.548 336 P HA 0.137 nan 4.420 nan 0.000 0.281 336 P C -1.069 175.770 177.300 -0.768 0.000 1.252 336 P CA -0.445 62.310 63.100 -0.574 0.000 0.778 336 P CB 1.554 33.014 31.700 -0.400 0.000 0.895 337 L N 4.279 125.223 121.223 -0.464 0.000 2.295 337 L HA 0.212 4.552 4.340 -0.000 0.000 0.288 337 L C 1.299 178.014 176.870 -0.259 0.000 1.079 337 L CA 0.460 55.066 54.840 -0.391 0.000 0.830 337 L CB 0.074 41.908 42.059 -0.374 0.000 1.200 337 L HN 0.505 nan 8.230 nan 0.000 0.438 338 T N 0.000 114.426 114.554 -0.214 0.000 3.816 338 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 338 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 338 T CB 0.000 68.808 68.868 -0.101 0.000 0.612 338 T HN 0.000 nan 8.240 nan 0.000 0.658