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 3ilu_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.021 0.000 0.988 4 K CA 0.000 56.293 56.287 0.011 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5 T N 2.994 117.562 114.554 0.023 0.000 2.799 5 T HA 0.121 4.470 4.350 -0.002 0.000 0.296 5 T C 0.085 174.796 174.700 0.017 0.000 0.947 5 T CA -0.322 61.804 62.100 0.043 0.000 1.141 5 T CB 0.563 69.449 68.868 0.030 0.000 0.891 5 T HN 0.309 nan 8.240 nan 0.000 0.533 6 V N 5.291 125.217 119.914 0.019 0.000 2.521 6 V HA 0.078 4.197 4.120 -0.002 0.000 0.286 6 V C 0.569 176.668 176.094 0.008 0.000 1.034 6 V CA -0.402 61.845 62.300 -0.089 0.000 1.045 6 V CB 0.896 32.489 31.823 -0.384 0.000 0.974 6 V HN 0.636 nan 8.190 nan 0.000 0.480 7 V N 6.610 126.506 119.914 -0.030 0.000 2.432 7 V HA 0.245 4.364 4.120 -0.002 0.000 0.271 7 V C 0.106 176.192 176.094 -0.013 0.000 1.046 7 V CA -0.254 62.045 62.300 -0.001 0.000 0.945 7 V CB 1.518 33.330 31.823 -0.018 0.000 0.992 7 V HN 0.609 nan 8.190 nan 0.000 0.471 8 V N 4.463 124.396 119.914 0.031 0.000 2.347 8 V HA 0.339 4.458 4.120 -0.002 0.000 0.280 8 V C 0.374 176.448 176.094 -0.034 0.000 1.021 8 V CA -0.289 62.013 62.300 0.004 0.000 0.847 8 V CB 1.770 33.633 31.823 0.066 0.000 0.990 8 V HN 0.913 nan 8.190 nan 0.000 0.444 9 T N 3.902 118.417 114.554 -0.066 0.000 2.845 9 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 9 T C -0.148 174.483 174.700 -0.115 0.000 0.980 9 T CA 0.173 62.220 62.100 -0.088 0.000 1.071 9 T CB 1.223 70.041 68.868 -0.083 0.000 0.941 9 T HN 0.918 nan 8.240 nan 0.000 0.487 10 T N 3.532 117.995 114.554 -0.151 0.000 2.647 10 T HA 0.706 5.055 4.350 -0.002 0.000 0.295 10 T C -1.752 172.816 174.700 -0.219 0.000 1.126 10 T CA -0.673 61.318 62.100 -0.180 0.000 1.040 10 T CB 1.092 69.853 68.868 -0.180 0.000 1.472 10 T HN 0.676 nan 8.240 nan 0.000 0.500 11 I N 1.378 121.805 120.570 -0.239 0.000 2.656 11 I HA 0.493 4.662 4.170 -0.002 0.000 0.292 11 I C -1.254 174.752 176.117 -0.185 0.000 1.144 11 I CA -1.154 59.992 61.300 -0.258 0.000 1.038 11 I CB 1.720 39.455 38.000 -0.442 0.000 1.244 11 I HN 0.572 nan 8.210 nan 0.000 0.420 12 L N 6.270 127.411 121.223 -0.137 0.000 2.515 12 L HA 0.267 4.606 4.340 -0.002 0.000 0.281 12 L C -0.598 176.248 176.870 -0.039 0.000 1.131 12 L CA 0.418 55.212 54.840 -0.078 0.000 0.905 12 L CB -0.097 41.935 42.059 -0.044 0.000 1.246 12 L HN 0.490 nan 8.230 nan 0.000 0.463 13 E N 2.203 122.392 120.200 -0.018 0.000 2.294 13 E HA 0.262 4.611 4.350 -0.002 0.000 0.272 13 E C -1.125 175.485 176.600 0.017 0.000 0.896 13 E CA -0.361 56.068 56.400 0.048 0.000 0.802 13 E CB 1.541 31.303 29.700 0.102 0.000 1.267 13 E HN 0.322 nan 8.360 nan 0.000 0.406 14 S N 5.694 121.346 115.700 -0.081 0.000 2.549 14 S HA 0.287 4.756 4.470 -0.002 0.000 0.279 14 S C -1.917 172.199 174.600 -0.807 0.000 1.321 14 S CA -0.780 57.196 58.200 -0.374 0.000 1.054 14 S CB 0.925 63.980 63.200 -0.242 0.000 0.899 14 S HN 0.496 nan 8.310 nan 0.000 0.497 15 P HA 0.229 nan 4.420 nan 0.000 0.262 15 P C -0.147 176.644 177.300 -0.849 0.000 1.651 15 P CA -0.147 62.306 63.100 -1.078 0.000 1.119 15 P CB -0.046 30.890 31.700 -1.273 0.000 1.552 16 Y N -0.007 120.036 120.300 -0.428 0.000 2.184 16 Y HA 0.011 4.560 4.550 -0.001 0.000 0.290 16 Y C 1.374 177.108 175.900 -0.275 0.000 1.129 16 Y CA 1.044 59.003 58.100 -0.235 0.000 1.144 16 Y CB -0.078 38.322 38.460 -0.101 0.000 0.995 16 Y HN -0.231 nan 8.280 nan 0.000 0.513 17 V N 1.216 121.074 119.914 -0.092 0.000 2.612 17 V HA 0.348 4.468 4.120 -0.002 0.000 0.301 17 V C -0.663 175.374 176.094 -0.094 0.000 1.059 17 V CA -0.901 61.325 62.300 -0.123 0.000 0.886 17 V CB 1.680 33.426 31.823 -0.128 0.000 1.007 17 V HN 0.087 nan 8.190 nan 0.000 0.426 18 M N 4.548 124.110 119.600 -0.063 0.000 2.619 18 M HA 0.660 5.139 4.480 -0.002 0.000 0.297 18 M C -0.849 175.501 176.300 0.082 0.000 1.229 18 M CA -0.803 54.496 55.300 -0.002 0.000 0.860 18 M CB 2.414 34.998 32.600 -0.027 0.000 1.741 18 M HN 0.332 nan 8.290 nan 0.000 0.462 19 M N 1.857 121.489 119.600 0.053 0.000 2.200 19 M HA 0.286 4.765 4.480 -0.002 0.000 0.355 19 M C -0.203 176.139 176.300 0.070 0.000 1.283 19 M CA 0.204 55.500 55.300 -0.007 0.000 1.124 19 M CB -0.119 32.365 32.600 -0.192 0.000 1.625 19 M HN 0.536 nan 8.290 nan 0.000 0.463 20 K N 1.742 122.191 120.400 0.082 0.000 2.414 20 K HA -0.000 4.319 4.320 -0.002 0.000 0.272 20 K C 0.938 177.631 176.600 0.155 0.000 0.993 20 K CA -0.039 56.317 56.287 0.116 0.000 0.964 20 K CB 0.886 33.440 32.500 0.089 0.000 0.925 20 K HN 0.520 nan 8.250 nan 0.000 0.487 21 K N 1.705 122.172 120.400 0.112 0.000 2.442 21 K HA -0.143 4.176 4.320 -0.002 0.000 0.198 21 K C 0.661 177.280 176.600 0.032 0.000 1.044 21 K CA 1.424 57.763 56.287 0.087 0.000 0.948 21 K CB 0.122 32.660 32.500 0.063 0.000 0.762 21 K HN 0.525 nan 8.250 nan 0.000 0.472 22 N N -0.742 117.967 118.700 0.015 0.000 2.291 22 N HA -0.053 4.686 4.740 -0.002 0.000 0.244 22 N C 0.686 176.134 175.510 -0.104 0.000 1.216 22 N CA -0.053 52.962 53.050 -0.059 0.000 0.879 22 N CB -0.369 38.100 38.487 -0.030 0.000 1.167 22 N HN 0.341 nan 8.380 nan 0.000 0.515 23 H N 1.389 120.430 119.070 -0.048 0.000 2.431 23 H HA -0.176 4.379 4.556 -0.002 0.000 0.297 23 H C 1.650 176.927 175.328 -0.084 0.000 1.115 23 H CA 1.997 57.989 56.048 -0.094 0.000 1.277 23 H CB -0.080 29.601 29.762 -0.135 0.000 1.372 23 H HN 0.315 nan 8.280 nan 0.000 0.516 24 E N 0.907 120.774 120.200 -0.555 0.000 2.160 24 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 24 E C 1.216 177.735 176.600 -0.135 0.000 0.991 24 E CA 1.167 57.377 56.400 -0.316 0.000 0.810 24 E CB -0.278 29.218 29.700 -0.340 0.000 0.742 24 E HN 0.562 nan 8.360 nan 0.000 0.466 25 M N 0.807 120.337 119.600 -0.115 0.000 2.475 25 M HA 0.375 4.854 4.480 -0.002 0.000 0.261 25 M C 0.286 176.559 176.300 -0.046 0.000 1.177 25 M CA -0.021 55.239 55.300 -0.066 0.000 0.979 25 M CB -0.140 32.425 32.600 -0.058 0.000 1.482 25 M HN 0.001 nan 8.290 nan 0.000 0.484 26 L N -0.899 120.297 121.223 -0.045 0.000 2.256 26 L HA 0.609 4.948 4.340 -0.002 0.000 0.261 26 L C -0.282 176.564 176.870 -0.039 0.000 1.022 26 L CA -0.781 54.037 54.840 -0.036 0.000 0.828 26 L CB 2.084 44.122 42.059 -0.035 0.000 1.374 26 L HN -0.021 nan 8.230 nan 0.000 0.436 27 E N -1.120 119.056 120.200 -0.039 0.000 2.367 27 E HA 0.544 4.893 4.350 -0.002 0.000 0.273 27 E C 0.001 176.578 176.600 -0.039 0.000 0.903 27 E CA 0.248 56.626 56.400 -0.036 0.000 0.764 27 E CB 2.118 31.804 29.700 -0.024 0.000 1.252 27 E HN 0.749 nan 8.360 nan 0.000 0.446 28 G N 2.856 111.641 108.800 -0.026 0.000 2.611 28 G HA2 -0.406 3.554 3.960 -0.002 0.000 0.301 28 G HA3 -0.406 3.554 3.960 -0.002 0.000 0.301 28 G C 0.672 175.588 174.900 0.025 0.000 1.233 28 G CA 0.566 45.666 45.100 -0.001 0.000 0.993 28 G HN 0.650 nan 8.290 nan 0.000 0.553 29 N N 1.296 120.015 118.700 0.031 0.000 2.364 29 N HA -0.026 4.713 4.740 -0.002 0.000 0.183 29 N C 1.867 177.441 175.510 0.107 0.000 1.022 29 N CA 1.220 54.341 53.050 0.119 0.000 0.883 29 N CB -0.166 38.318 38.487 -0.004 0.000 0.965 29 N HN 0.597 nan 8.380 nan 0.000 0.438 30 E N 0.671 120.878 120.200 0.012 0.000 2.418 30 E HA -0.014 4.335 4.350 -0.002 0.000 0.197 30 E C 1.387 177.951 176.600 -0.060 0.000 1.026 30 E CA 0.143 56.544 56.400 0.001 0.000 0.862 30 E CB 0.124 29.820 29.700 -0.007 0.000 0.799 30 E HN 0.395 nan 8.360 nan 0.000 0.518 31 R N -0.546 119.823 120.500 -0.218 0.000 2.189 31 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 31 R C 0.234 176.267 176.300 -0.445 0.000 1.092 31 R CA 0.750 56.607 56.100 -0.404 0.000 0.989 31 R CB 0.103 29.962 30.300 -0.734 0.000 0.876 31 R HN 0.057 nan 8.270 nan 0.000 0.457 32 Y N 0.317 120.635 120.300 0.031 0.000 2.528 32 Y HA 0.314 4.863 4.550 -0.002 0.000 0.335 32 Y C 0.070 175.984 175.900 0.023 0.000 1.093 32 Y CA -1.444 56.660 58.100 0.006 0.000 1.134 32 Y CB 1.326 39.778 38.460 -0.014 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N 0.045 120.338 120.200 0.155 0.000 2.413 33 E HA 0.845 5.194 4.350 -0.002 0.000 0.277 33 E C -0.716 175.745 176.600 -0.232 0.000 0.958 33 E CA -1.210 55.236 56.400 0.077 0.000 0.779 33 E CB 2.666 32.496 29.700 0.216 0.000 1.278 33 E HN 0.912 nan 8.360 nan 0.000 0.456 34 G N 0.158 108.591 108.800 -0.612 0.000 2.368 34 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.302 34 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.302 34 G C -0.640 173.533 174.900 -1.212 0.000 1.329 34 G CA -0.325 43.886 45.100 -1.482 0.000 0.935 34 G HN 0.599 nan 8.290 nan 0.000 0.590 35 Y N -0.094 119.371 120.300 -1.392 0.000 2.114 35 Y HA -0.142 4.408 4.550 -0.001 0.000 0.282 35 Y C 2.927 178.741 175.900 -0.144 0.000 1.165 35 Y CA 3.112 60.900 58.100 -0.520 0.000 1.148 35 Y CB -0.387 37.987 38.460 -0.143 0.000 0.972 35 Y HN 0.526 nan 8.280 nan 0.000 0.504 36 C N -1.175 118.203 119.300 0.129 0.000 2.464 36 C HA -0.036 4.423 4.460 -0.002 0.000 0.278 36 C C 2.748 177.697 174.990 -0.068 0.000 1.375 36 C CA 0.724 59.785 59.018 0.073 0.000 1.761 36 C CB -1.070 26.745 27.740 0.125 0.000 1.944 36 C HN 0.491 nan 8.230 nan 0.000 0.509 37 V N 1.195 121.061 119.914 -0.080 0.000 2.307 37 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 37 V C 2.105 178.199 176.094 -0.001 0.000 1.045 37 V CA 2.131 64.421 62.300 -0.016 0.000 1.024 37 V CB -0.644 31.195 31.823 0.025 0.000 0.651 37 V HN 0.428 nan 8.190 nan 0.000 0.449 38 D N -0.005 120.388 120.400 -0.012 0.000 2.117 38 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 38 D C 1.930 178.175 176.300 -0.091 0.000 0.987 38 D CA 1.132 55.141 54.000 0.016 0.000 0.829 38 D CB -0.283 40.581 40.800 0.108 0.000 0.961 38 D HN 0.337 nan 8.370 nan 0.000 0.460 39 L N 0.770 121.872 121.223 -0.201 0.000 2.056 39 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 39 L C 2.085 178.823 176.870 -0.221 0.000 1.078 39 L CA 1.605 56.294 54.840 -0.252 0.000 0.749 39 L CB -0.831 41.009 42.059 -0.365 0.000 0.901 39 L HN -0.030 nan 8.230 nan 0.000 0.433 40 A N -0.230 122.458 122.820 -0.220 0.000 1.883 40 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 40 A C 2.487 179.807 177.584 -0.440 0.000 1.186 40 A CA 2.122 53.958 52.037 -0.334 0.000 0.624 40 A CB -1.304 17.505 19.000 -0.318 0.000 0.822 40 A HN 0.586 nan 8.150 nan 0.000 0.444 41 A N -0.588 122.102 122.820 -0.218 0.000 1.892 41 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 41 A C 2.003 179.522 177.584 -0.109 0.000 1.188 41 A CA 1.895 53.886 52.037 -0.078 0.000 0.631 41 A CB -0.500 18.546 19.000 0.077 0.000 0.822 41 A HN 0.489 nan 8.150 nan 0.000 0.447 42 E N -0.144 120.008 120.200 -0.080 0.000 2.031 42 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 42 E C 2.131 178.725 176.600 -0.010 0.000 0.994 42 E CA 0.976 57.379 56.400 0.005 0.000 0.800 42 E CB -0.435 29.270 29.700 0.008 0.000 0.752 42 E HN 0.552 nan 8.360 nan 0.000 0.447 43 I N 1.217 121.705 120.570 -0.138 0.000 2.151 43 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 43 I C 2.428 178.340 176.117 -0.341 0.000 1.080 43 I CA 1.420 62.622 61.300 -0.163 0.000 1.339 43 I CB -1.445 36.467 38.000 -0.147 0.000 1.039 43 I HN -0.023 nan 8.210 nan 0.000 0.409 44 A N 0.494 122.948 122.820 -0.610 0.000 1.933 44 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 44 A C 2.471 179.646 177.584 -0.683 0.000 1.175 44 A CA 1.859 53.158 52.037 -1.231 0.000 0.628 44 A CB -0.542 17.896 19.000 -0.936 0.000 0.814 44 A HN 0.451 nan 8.150 nan 0.000 0.444 45 K N -1.151 119.053 120.400 -0.327 0.000 2.057 45 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 45 K C 1.823 178.282 176.600 -0.235 0.000 1.050 45 K CA 1.474 57.626 56.287 -0.226 0.000 0.935 45 K CB -0.344 32.051 32.500 -0.174 0.000 0.715 45 K HN 0.658 nan 8.250 nan 0.000 0.439 46 H N -0.829 118.138 119.070 -0.172 0.000 2.502 46 H HA -0.010 4.545 4.556 -0.002 0.000 0.283 46 H C 1.791 177.061 175.328 -0.096 0.000 1.015 46 H CA 1.138 57.121 56.048 -0.108 0.000 1.298 46 H CB 0.257 29.970 29.762 -0.082 0.000 1.411 46 H HN 0.330 nan 8.280 nan 0.000 0.556 47 C N -0.331 118.936 119.300 -0.055 0.000 2.780 47 C HA 0.253 4.712 4.460 -0.002 0.000 0.267 47 C C 1.611 176.605 174.990 0.007 0.000 1.266 47 C CA 0.558 59.581 59.018 0.008 0.000 1.709 47 C CB -0.328 27.484 27.740 0.120 0.000 1.975 47 C HN 0.778 nan 8.230 nan 0.000 0.582 48 G N 1.853 110.579 108.800 -0.123 0.000 2.289 48 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.280 48 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.280 48 G C -0.346 174.587 174.900 0.055 0.000 1.089 48 G CA 0.483 45.553 45.100 -0.051 0.000 0.939 48 G HN 0.745 nan 8.290 nan 0.000 0.499 49 F N -1.723 118.255 119.950 0.047 0.000 2.588 49 F HA 0.868 5.394 4.527 -0.001 0.000 0.314 49 F C -0.079 175.800 175.800 0.132 0.000 1.069 49 F CA -2.431 55.609 58.000 0.067 0.000 0.931 49 F CB 1.256 40.288 39.000 0.053 0.000 1.260 49 F HN 0.016 nan 8.300 nan 0.000 0.465 50 K N 1.693 122.335 120.400 0.404 0.000 2.144 50 K HA 0.463 4.782 4.320 -0.002 0.000 0.270 50 K C -1.497 175.390 176.600 0.478 0.000 1.005 50 K CA -0.636 55.842 56.287 0.317 0.000 0.932 50 K CB 1.401 33.980 32.500 0.131 0.000 1.021 50 K HN 0.834 nan 8.250 nan 0.000 0.462 51 Y N -1.410 119.016 120.300 0.210 0.000 2.625 51 Y HA 0.537 5.086 4.550 -0.002 0.000 0.338 51 Y C -1.381 174.579 175.900 0.100 0.000 1.123 51 Y CA -1.464 56.747 58.100 0.185 0.000 1.046 51 Y CB 1.362 40.004 38.460 0.302 0.000 1.299 51 Y HN 0.404 nan 8.280 nan 0.000 0.464 52 K N 2.727 123.200 120.400 0.122 0.000 2.545 52 K HA 0.552 4.871 4.320 -0.002 0.000 0.252 52 K C -1.875 174.804 176.600 0.132 0.000 0.948 52 K CA -0.555 55.749 56.287 0.029 0.000 0.827 52 K CB 1.205 33.716 32.500 0.018 0.000 1.128 52 K HN 0.881 nan 8.250 nan 0.000 0.429 53 L N 3.731 125.038 121.223 0.140 0.000 2.367 53 L HA 0.313 4.652 4.340 -0.002 0.000 0.275 53 L C 0.234 177.102 176.870 -0.003 0.000 1.129 53 L CA -0.145 54.740 54.840 0.076 0.000 0.839 53 L CB 1.102 43.182 42.059 0.035 0.000 1.133 53 L HN 0.782 nan 8.230 nan 0.000 0.453 54 T N 1.034 115.544 114.554 -0.072 0.000 2.921 54 T HA 0.517 4.866 4.350 -0.002 0.000 0.297 54 T C -0.441 174.178 174.700 -0.136 0.000 1.013 54 T CA -0.883 61.175 62.100 -0.069 0.000 0.990 54 T CB 1.429 70.285 68.868 -0.021 0.000 1.023 54 T HN 0.162 nan 8.240 nan 0.000 0.447 55 I N 3.524 124.012 120.570 -0.137 0.000 2.496 55 I HA 0.201 4.371 4.170 -0.002 0.000 0.285 55 I C 1.174 177.235 176.117 -0.092 0.000 1.080 55 I CA -0.889 60.325 61.300 -0.144 0.000 1.404 55 I CB 0.966 38.901 38.000 -0.109 0.000 1.403 55 I HN 0.659 nan 8.210 nan 0.000 0.539 56 V N 7.309 127.157 119.914 -0.110 0.000 2.599 56 V HA 0.136 4.255 4.120 -0.002 0.000 0.300 56 V C 1.522 177.582 176.094 -0.056 0.000 1.034 56 V CA 0.763 63.014 62.300 -0.083 0.000 1.115 56 V CB 1.120 32.876 31.823 -0.111 0.000 0.934 56 V HN 1.026 nan 8.190 nan 0.000 0.485 57 G N 4.709 113.491 108.800 -0.029 0.000 2.418 57 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 57 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 57 G C 0.862 175.756 174.900 -0.010 0.000 1.158 57 G CA 0.868 45.960 45.100 -0.014 0.000 0.771 57 G HN 0.972 nan 8.290 nan 0.000 0.545 58 D N -0.462 119.935 120.400 -0.005 0.000 2.340 58 D HA 0.209 4.848 4.640 -0.002 0.000 0.220 58 D C 1.716 178.014 176.300 -0.003 0.000 1.039 58 D CA 0.492 54.495 54.000 0.005 0.000 0.866 58 D CB -0.702 40.111 40.800 0.021 0.000 0.913 58 D HN 0.469 nan 8.370 nan 0.000 0.523 59 G N 0.150 108.930 108.800 -0.032 0.000 2.203 59 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.263 59 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.263 59 G C 0.082 174.944 174.900 -0.064 0.000 1.012 59 G CA 0.613 45.679 45.100 -0.056 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.871 118.499 120.400 -0.051 0.000 2.238 60 K HA 0.634 4.954 4.320 -0.002 0.000 0.239 60 K C 0.659 177.213 176.600 -0.077 0.000 0.987 60 K CA -1.074 55.217 56.287 0.007 0.000 0.857 60 K CB 1.048 33.599 32.500 0.086 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.321 120.650 120.300 0.048 0.000 2.231 61 Y HA 0.127 4.676 4.550 -0.002 0.000 0.294 61 Y C 1.040 176.992 175.900 0.086 0.000 1.120 61 Y CA 1.015 59.142 58.100 0.046 0.000 1.141 61 Y CB 0.565 39.051 38.460 0.043 0.000 1.022 61 Y HN 0.782 nan 8.280 nan 0.000 0.523 62 G N -0.614 108.362 108.800 0.293 0.000 2.621 62 G HA2 0.472 4.431 3.960 -0.002 0.000 0.355 62 G HA3 0.472 4.431 3.960 -0.002 0.000 0.355 62 G C -1.651 173.475 174.900 0.377 0.000 1.509 62 G CA -0.558 44.726 45.100 0.305 0.000 1.000 62 G HN 0.451 nan 8.290 nan 0.000 0.646 63 A N 2.146 125.160 122.820 0.324 0.000 2.594 63 A HA 0.944 5.263 4.320 -0.002 0.000 0.291 63 A C -0.270 177.213 177.584 -0.168 0.000 1.105 63 A CA -0.806 51.319 52.037 0.147 0.000 0.694 63 A CB 1.779 20.809 19.000 0.049 0.000 1.291 63 A HN 1.069 nan 8.150 nan 0.000 0.410 64 R N 1.259 121.350 120.500 -0.682 0.000 2.229 64 R HA 0.232 4.571 4.340 -0.002 0.000 0.328 64 R C -0.785 175.260 176.300 -0.424 0.000 1.009 64 R CA -0.500 55.040 56.100 -0.932 0.000 0.864 64 R CB 0.629 29.993 30.300 -1.560 0.000 1.085 64 R HN 0.845 nan 8.270 nan 0.000 0.453 65 D N 3.498 123.737 120.400 -0.268 0.000 2.531 65 D HA -0.074 4.565 4.640 -0.002 0.000 0.239 65 D C 0.694 176.901 176.300 -0.154 0.000 1.144 65 D CA 0.382 54.290 54.000 -0.153 0.000 0.869 65 D CB 1.343 42.088 40.800 -0.093 0.000 1.160 65 D HN 0.698 nan 8.370 nan 0.000 0.484 66 A N 3.696 126.449 122.820 -0.112 0.000 1.972 66 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 66 A C 1.935 179.480 177.584 -0.066 0.000 1.169 66 A CA 2.333 54.316 52.037 -0.089 0.000 0.635 66 A CB -0.683 18.283 19.000 -0.056 0.000 0.810 66 A HN 0.756 nan 8.150 nan 0.000 0.446 67 D N -1.044 119.324 120.400 -0.055 0.000 2.113 67 D HA -0.063 4.576 4.640 -0.002 0.000 0.206 67 D C 2.189 178.465 176.300 -0.040 0.000 0.979 67 D CA 2.186 56.163 54.000 -0.038 0.000 0.862 67 D CB -1.291 39.492 40.800 -0.029 0.000 1.013 67 D HN 0.618 nan 8.370 nan 0.000 0.455 68 T N -3.167 111.360 114.554 -0.044 0.000 3.035 68 T HA 0.001 4.350 4.350 -0.002 0.000 0.268 68 T C 1.218 175.894 174.700 -0.041 0.000 1.109 68 T CA 1.516 63.594 62.100 -0.037 0.000 1.119 68 T CB -0.063 68.785 68.868 -0.034 0.000 0.900 68 T HN 0.303 nan 8.240 nan 0.000 0.503 69 K N 0.144 120.497 120.400 -0.080 0.000 3.407 69 K HA -0.120 4.199 4.320 -0.002 0.000 0.312 69 K C -0.088 176.451 176.600 -0.100 0.000 1.302 69 K CA 0.485 56.704 56.287 -0.114 0.000 0.931 69 K CB -2.494 29.975 32.500 -0.051 0.000 1.257 69 K HN 0.591 nan 8.250 nan 0.000 0.454 70 I N 0.677 121.215 120.570 -0.054 0.000 2.395 70 I HA 0.107 4.276 4.170 -0.002 0.000 0.289 70 I C 0.654 176.808 176.117 0.063 0.000 1.023 70 I CA -0.595 60.754 61.300 0.082 0.000 1.350 70 I CB 0.417 38.442 38.000 0.042 0.000 1.409 70 I HN -0.026 nan 8.210 nan 0.000 0.507 71 W N 6.696 128.160 121.300 0.274 0.000 2.304 71 W HA 0.140 4.800 4.660 -0.000 0.000 0.313 71 W C 0.575 177.219 176.519 0.208 0.000 1.323 71 W CA -0.273 57.179 57.345 0.178 0.000 1.223 71 W CB 0.324 29.815 29.460 0.052 0.000 1.237 71 W HN 0.519 nan 8.180 nan 0.000 0.535 72 N N 2.104 121.005 118.700 0.334 0.000 2.604 72 N HA 0.766 5.505 4.740 -0.002 0.000 0.297 72 N C 0.636 176.277 175.510 0.218 0.000 1.266 72 N CA 0.128 53.316 53.050 0.230 0.000 0.961 72 N CB -0.051 38.516 38.487 0.133 0.000 1.166 72 N HN 0.678 nan 8.380 nan 0.000 0.601 73 G N -0.938 107.941 108.800 0.133 0.000 2.645 73 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 73 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 73 G C 0.626 175.553 174.900 0.045 0.000 1.322 73 G CA 0.404 45.551 45.100 0.079 0.000 0.898 73 G HN 0.660 nan 8.290 nan 0.000 0.573 74 M N -0.486 119.107 119.600 -0.011 0.000 2.213 74 M HA -0.101 4.378 4.480 -0.002 0.000 0.263 74 M C 2.750 179.019 176.300 -0.053 0.000 1.062 74 M CA 1.962 57.232 55.300 -0.049 0.000 1.105 74 M CB -0.478 32.070 32.600 -0.087 0.000 1.385 74 M HN 0.395 nan 8.290 nan 0.000 0.417 75 V N 0.098 119.998 119.914 -0.025 0.000 2.295 75 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 75 V C 2.596 178.590 176.094 -0.167 0.000 1.049 75 V CA 2.204 64.419 62.300 -0.143 0.000 1.024 75 V CB -1.708 30.032 31.823 -0.138 0.000 0.648 75 V HN 0.612 nan 8.190 nan 0.000 0.447 76 G N -0.083 108.741 108.800 0.040 0.000 2.476 76 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 76 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 76 G C 1.426 176.372 174.900 0.076 0.000 1.164 76 G CA 1.001 46.183 45.100 0.136 0.000 0.768 76 G HN 0.550 nan 8.290 nan 0.000 0.560 77 E N 0.379 120.607 120.200 0.047 0.000 2.118 77 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 77 E C 2.663 179.234 176.600 -0.050 0.000 0.992 77 E CA 0.741 57.154 56.400 0.022 0.000 0.804 77 E CB -0.254 29.439 29.700 -0.011 0.000 0.741 77 E HN 0.481 nan 8.360 nan 0.000 0.458 78 L N 0.371 121.516 121.223 -0.130 0.000 2.072 78 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 78 L C 2.603 179.329 176.870 -0.241 0.000 1.079 78 L CA 0.588 55.316 54.840 -0.186 0.000 0.752 78 L CB -0.464 41.450 42.059 -0.241 0.000 0.906 78 L HN -0.036 nan 8.230 nan 0.000 0.436 79 V N -1.013 118.677 119.914 -0.374 0.000 2.427 79 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 79 V C 1.769 177.565 176.094 -0.496 0.000 1.051 79 V CA 1.666 63.640 62.300 -0.543 0.000 1.048 79 V CB -0.567 30.756 31.823 -0.833 0.000 0.666 79 V HN 0.364 nan 8.190 nan 0.000 0.456 80 Y N 0.161 120.441 120.300 -0.033 0.000 2.461 80 Y HA 0.478 5.027 4.550 -0.001 0.000 0.277 80 Y C 1.796 177.681 175.900 -0.025 0.000 1.182 80 Y CA 0.085 58.178 58.100 -0.012 0.000 1.276 80 Y CB -0.187 38.280 38.460 0.013 0.000 1.087 80 Y HN 0.287 nan 8.280 nan 0.000 0.519 81 G N 0.132 108.950 108.800 0.030 0.000 2.132 81 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.234 81 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.234 81 G C 1.194 176.099 174.900 0.008 0.000 0.989 81 G CA 0.262 45.364 45.100 0.004 0.000 0.676 81 G HN 0.289 nan 8.290 nan 0.000 0.522 82 K N -0.322 120.090 120.400 0.021 0.000 2.400 82 K HA 0.540 4.859 4.320 -0.002 0.000 0.194 82 K C 1.006 177.597 176.600 -0.015 0.000 1.033 82 K CA 1.056 57.351 56.287 0.013 0.000 1.021 82 K CB 0.732 33.252 32.500 0.033 0.000 0.808 82 K HN 1.105 nan 8.250 nan 0.000 0.505 83 A N 0.613 123.410 122.820 -0.038 0.000 2.572 83 A HA 0.395 4.714 4.320 -0.002 0.000 0.295 83 A C -0.505 177.028 177.584 -0.085 0.000 1.072 83 A CA -0.658 51.344 52.037 -0.058 0.000 0.691 83 A CB 1.243 20.205 19.000 -0.062 0.000 1.291 83 A HN -0.079 nan 8.150 nan 0.000 0.404 84 D N 0.004 120.345 120.400 -0.098 0.000 2.327 84 D HA 0.207 4.846 4.640 -0.002 0.000 0.205 84 D C 0.057 176.265 176.300 -0.153 0.000 0.989 84 D CA 1.190 55.111 54.000 -0.132 0.000 0.873 84 D CB 0.772 41.476 40.800 -0.159 0.000 0.955 84 D HN 0.474 nan 8.370 nan 0.000 0.515 85 I N -0.206 120.283 120.570 -0.136 0.000 2.828 85 I HA 0.393 4.562 4.170 -0.002 0.000 0.295 85 I C -2.036 174.017 176.117 -0.107 0.000 1.459 85 I CA -0.751 60.469 61.300 -0.133 0.000 1.015 85 I CB 2.116 40.032 38.000 -0.141 0.000 1.345 85 I HN -0.216 nan 8.210 nan 0.000 0.449 86 A N 7.790 130.547 122.820 -0.105 0.000 2.303 86 A HA 0.806 5.125 4.320 -0.002 0.000 0.320 86 A C -1.036 176.517 177.584 -0.052 0.000 1.192 86 A CA -0.428 51.559 52.037 -0.084 0.000 0.821 86 A CB 0.722 19.669 19.000 -0.089 0.000 1.188 86 A HN 0.558 nan 8.150 nan 0.000 0.492 87 I N 2.507 123.038 120.570 -0.065 0.000 2.464 87 I HA 0.594 4.763 4.170 -0.002 0.000 0.277 87 I C 0.196 176.277 176.117 -0.059 0.000 1.040 87 I CA 0.079 61.332 61.300 -0.078 0.000 1.153 87 I CB 1.146 39.071 38.000 -0.126 0.000 1.274 87 I HN 0.791 nan 8.210 nan 0.000 0.469 88 A N 7.330 130.152 122.820 0.004 0.000 2.564 88 A HA 0.727 5.046 4.320 -0.002 0.000 0.291 88 A C -2.815 174.712 177.584 -0.095 0.000 1.102 88 A CA -0.975 51.029 52.037 -0.055 0.000 0.660 88 A CB 1.365 20.297 19.000 -0.114 0.000 1.283 88 A HN 0.319 nan 8.150 nan 0.000 0.430 89 P HA 0.273 nan 4.420 nan 0.000 0.230 89 P C -0.840 175.957 177.300 -0.839 0.000 1.791 89 P CA 0.212 62.506 63.100 -1.344 0.000 1.020 89 P CB -0.401 30.210 31.700 -1.816 0.000 1.977 90 L N 2.180 123.254 121.223 -0.249 0.000 2.265 90 L HA 0.338 4.677 4.340 -0.002 0.000 0.289 90 L C 0.072 177.072 176.870 0.218 0.000 1.033 90 L CA 0.029 54.947 54.840 0.130 0.000 0.814 90 L CB 0.903 43.127 42.059 0.276 0.000 1.203 90 L HN -0.049 nan 8.230 nan 0.000 0.423 91 T N 6.277 120.930 114.554 0.164 0.000 2.870 91 T HA 0.322 4.671 4.350 -0.002 0.000 0.300 91 T C 0.547 175.085 174.700 -0.270 0.000 0.989 91 T CA 0.046 62.172 62.100 0.043 0.000 1.139 91 T CB 0.039 68.899 68.868 -0.014 0.000 0.920 91 T HN 0.407 nan 8.240 nan 0.000 0.537 92 I N 4.459 124.686 120.570 -0.572 0.000 2.505 92 I HA 0.193 4.362 4.170 -0.002 0.000 0.287 92 I C 1.137 176.955 176.117 -0.499 0.000 1.104 92 I CA 0.056 60.712 61.300 -1.072 0.000 1.387 92 I CB 0.043 37.548 38.000 -0.824 0.000 1.404 92 I HN 0.718 nan 8.210 nan 0.000 0.528 93 T N 2.835 117.190 114.554 -0.332 0.000 2.906 93 T HA 0.331 4.681 4.350 -0.002 0.000 0.295 93 T C 0.478 175.175 174.700 -0.004 0.000 1.075 93 T CA -0.905 61.135 62.100 -0.100 0.000 1.005 93 T CB 1.784 70.648 68.868 -0.007 0.000 1.136 93 T HN 0.347 nan 8.240 nan 0.000 0.498 94 L N 2.561 123.790 121.223 0.010 0.000 1.994 94 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 94 L C 2.672 179.595 176.870 0.088 0.000 1.071 94 L CA 2.637 57.500 54.840 0.039 0.000 0.745 94 L CB -1.051 41.021 42.059 0.021 0.000 0.892 94 L HN 0.801 nan 8.230 nan 0.000 0.431 95 V N -2.473 117.513 119.914 0.119 0.000 2.594 95 V HA -0.195 3.924 4.120 -0.002 0.000 0.253 95 V C 2.536 178.775 176.094 0.242 0.000 1.069 95 V CA 1.797 64.218 62.300 0.200 0.000 1.082 95 V CB -1.024 30.945 31.823 0.243 0.000 0.680 95 V HN 0.485 nan 8.190 nan 0.000 0.469 96 R N 0.395 121.011 120.500 0.192 0.000 2.093 96 R HA -0.027 4.312 4.340 -0.002 0.000 0.224 96 R C 2.362 178.704 176.300 0.070 0.000 1.101 96 R CA 1.331 57.476 56.100 0.076 0.000 0.979 96 R CB -0.319 30.135 30.300 0.258 0.000 0.877 96 R HN 0.590 nan 8.270 nan 0.000 0.441 97 E N 1.443 121.761 120.200 0.197 0.000 2.333 97 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 97 E C 1.131 177.759 176.600 0.047 0.000 1.007 97 E CA 1.202 57.707 56.400 0.175 0.000 0.845 97 E CB 0.115 29.913 29.700 0.163 0.000 0.766 97 E HN 0.324 nan 8.360 nan 0.000 0.507 98 E N -0.927 119.296 120.200 0.037 0.000 2.285 98 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 98 E C 1.536 178.115 176.600 -0.033 0.000 0.997 98 E CA 1.129 57.544 56.400 0.024 0.000 0.845 98 E CB 0.426 30.171 29.700 0.075 0.000 0.782 98 E HN 0.371 nan 8.360 nan 0.000 0.491 99 V N -1.869 117.965 119.914 -0.133 0.000 3.548 99 V HA 0.297 4.416 4.120 -0.002 0.000 0.279 99 V C 0.538 176.444 176.094 -0.314 0.000 1.446 99 V CA -0.462 61.695 62.300 -0.239 0.000 1.023 99 V CB -0.240 31.344 31.823 -0.399 0.000 0.820 99 V HN 0.111 nan 8.190 nan 0.000 0.438 100 I N -2.806 117.574 120.570 -0.317 0.000 3.074 100 I HA 0.765 4.935 4.170 -0.002 0.000 0.310 100 I C -1.597 174.336 176.117 -0.307 0.000 1.153 100 I CA -0.758 60.324 61.300 -0.364 0.000 0.993 100 I CB 2.317 40.003 38.000 -0.523 0.000 1.237 100 I HN -0.216 nan 8.210 nan 0.000 0.443 101 D N 2.488 122.704 120.400 -0.307 0.000 2.163 101 D HA 0.528 5.167 4.640 -0.002 0.000 0.248 101 D C -1.266 174.859 176.300 -0.292 0.000 1.035 101 D CA 0.271 54.157 54.000 -0.190 0.000 0.872 101 D CB 1.813 42.545 40.800 -0.113 0.000 1.183 101 D HN 0.302 nan 8.370 nan 0.000 0.445 102 F N 0.556 120.492 119.950 -0.023 0.000 2.508 102 F HA 0.225 4.751 4.527 -0.002 0.000 0.325 102 F C 1.224 177.037 175.800 0.022 0.000 1.090 102 F CA -0.852 57.152 58.000 0.006 0.000 0.945 102 F CB 1.427 40.434 39.000 0.011 0.000 1.156 102 F HN 0.142 nan 8.300 nan 0.000 0.463 103 S N 2.446 118.293 115.700 0.245 0.000 2.587 103 S HA 0.243 4.712 4.470 -0.002 0.000 0.260 103 S C 0.057 174.762 174.600 0.175 0.000 1.353 103 S CA -1.005 57.303 58.200 0.180 0.000 0.995 103 S CB 0.426 63.733 63.200 0.179 0.000 0.912 103 S HN 0.417 nan 8.310 nan 0.000 0.568 104 K N 1.347 121.818 120.400 0.118 0.000 2.440 104 K HA 0.213 4.532 4.320 -0.002 0.000 0.270 104 K C -2.491 174.174 176.600 0.108 0.000 0.980 104 K CA -1.435 54.901 56.287 0.081 0.000 0.953 104 K CB -0.721 31.812 32.500 0.056 0.000 0.925 104 K HN 0.481 nan 8.250 nan 0.000 0.497 105 P HA -0.005 nan 4.420 nan 0.000 0.268 105 P C 0.157 177.495 177.300 0.063 0.000 1.204 105 P CA 0.066 63.152 63.100 -0.025 0.000 0.768 105 P CB 0.091 31.711 31.700 -0.133 0.000 0.842 106 F N 1.018 121.023 119.950 0.092 0.000 2.721 106 F HA 0.519 5.045 4.527 -0.002 0.000 0.301 106 F C 0.374 176.250 175.800 0.126 0.000 1.096 106 F CA -0.216 57.857 58.000 0.122 0.000 1.308 106 F CB 0.248 39.354 39.000 0.177 0.000 1.086 106 F HN 0.113 nan 8.300 nan 0.000 0.587 107 M N 0.501 119.881 119.600 -0.366 0.000 2.365 107 M HA 0.374 4.853 4.480 -0.002 0.000 0.288 107 M C -1.365 174.678 176.300 -0.428 0.000 1.152 107 M CA -0.454 54.666 55.300 -0.300 0.000 0.948 107 M CB 2.086 34.536 32.600 -0.250 0.000 1.729 107 M HN -0.080 nan 8.290 nan 0.000 0.487 108 S N 4.382 119.886 115.700 -0.326 0.000 2.616 108 S HA 0.909 5.378 4.470 -0.002 0.000 0.277 108 S C -1.050 173.305 174.600 -0.408 0.000 1.234 108 S CA -0.672 57.324 58.200 -0.340 0.000 1.028 108 S CB 0.776 63.845 63.200 -0.218 0.000 0.988 108 S HN 0.619 nan 8.310 nan 0.000 0.522 109 L N 0.792 121.763 121.223 -0.420 0.000 2.838 109 L HA 0.963 5.302 4.340 -0.002 0.000 0.266 109 L C -0.566 176.119 176.870 -0.307 0.000 1.040 109 L CA -0.721 53.897 54.840 -0.370 0.000 0.906 109 L CB 0.897 42.647 42.059 -0.515 0.000 1.501 109 L HN 0.795 nan 8.230 nan 0.000 0.407 110 G N 0.241 108.892 108.800 -0.248 0.000 2.690 110 G HA2 0.629 4.588 3.960 -0.002 0.000 0.293 110 G HA3 0.629 4.588 3.960 -0.002 0.000 0.293 110 G C -1.074 173.671 174.900 -0.258 0.000 1.399 110 G CA -0.865 44.077 45.100 -0.263 0.000 0.890 110 G HN 0.673 nan 8.290 nan 0.000 0.485 111 I N 1.698 122.052 120.570 -0.360 0.000 2.683 111 I HA 0.267 4.436 4.170 -0.002 0.000 0.286 111 I C 0.923 176.908 176.117 -0.221 0.000 1.175 111 I CA 0.579 61.679 61.300 -0.333 0.000 1.429 111 I CB 0.847 38.508 38.000 -0.566 0.000 1.371 111 I HN 0.582 nan 8.210 nan 0.000 0.569 112 S N 6.256 121.873 115.700 -0.138 0.000 2.685 112 S HA 0.718 5.187 4.470 -0.002 0.000 0.282 112 S C -0.772 173.792 174.600 -0.060 0.000 1.159 112 S CA -1.002 57.150 58.200 -0.079 0.000 0.833 112 S CB 1.702 64.874 63.200 -0.047 0.000 1.151 112 S HN 0.390 nan 8.310 nan 0.000 0.485 113 I N 1.557 122.107 120.570 -0.033 0.000 2.354 113 I HA 0.393 4.562 4.170 -0.002 0.000 0.292 113 I C -0.242 175.876 176.117 0.002 0.000 0.989 113 I CA -0.471 60.811 61.300 -0.030 0.000 1.188 113 I CB 1.642 39.621 38.000 -0.034 0.000 1.342 113 I HN 0.632 nan 8.210 nan 0.000 0.457 114 M N 8.566 128.181 119.600 0.025 0.000 2.129 114 M HA 0.575 5.054 4.480 -0.002 0.000 0.348 114 M C -0.927 175.420 176.300 0.079 0.000 1.116 114 M CA -0.508 54.842 55.300 0.082 0.000 1.022 114 M CB 0.893 33.594 32.600 0.168 0.000 1.599 114 M HN 0.599 nan 8.290 nan 0.000 0.449 115 I N 1.235 121.843 120.570 0.063 0.000 2.797 115 I HA 0.624 4.793 4.170 -0.002 0.000 0.307 115 I C -0.759 175.399 176.117 0.068 0.000 1.033 115 I CA -1.246 60.088 61.300 0.056 0.000 1.071 115 I CB 1.657 39.674 38.000 0.029 0.000 1.255 115 I HN 0.588 nan 8.210 nan 0.000 0.445 116 K N 3.244 123.686 120.400 0.071 0.000 2.401 116 K HA 0.167 4.486 4.320 -0.002 0.000 0.278 116 K C -0.364 176.263 176.600 0.046 0.000 1.018 116 K CA 0.027 56.352 56.287 0.062 0.000 0.981 116 K CB 0.562 33.102 32.500 0.066 0.000 0.933 116 K HN 0.558 nan 8.250 nan 0.000 0.477 117 K N 2.311 122.735 120.400 0.040 0.000 2.511 117 K HA 0.017 4.336 4.320 -0.002 0.000 0.280 117 K C 0.770 177.386 176.600 0.027 0.000 1.008 117 K CA 1.301 57.607 56.287 0.031 0.000 1.050 117 K CB 0.175 32.692 32.500 0.028 0.000 0.889 117 K HN 0.915 nan 8.250 nan 0.000 0.484 118 G N 2.173 110.986 108.800 0.022 0.000 2.175 118 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 118 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 118 G C 0.211 175.121 174.900 0.018 0.000 0.982 118 G CA 0.080 45.191 45.100 0.019 0.000 0.641 118 G HN 0.588 nan 8.290 nan 0.000 0.527 119 T N 2.863 117.429 114.554 0.021 0.000 2.888 119 T HA 0.431 4.780 4.350 -0.002 0.000 0.301 119 T C -1.543 173.162 174.700 0.009 0.000 1.001 119 T CA -0.051 62.060 62.100 0.018 0.000 1.147 119 T CB 1.360 70.242 68.868 0.022 0.000 0.931 119 T HN 0.066 nan 8.240 nan 0.000 0.541 120 P HA 0.200 nan 4.420 nan 0.000 0.262 120 P C -0.692 176.602 177.300 -0.010 0.000 1.647 120 P CA 0.153 63.253 63.100 -0.001 0.000 0.865 120 P CB -0.278 31.421 31.700 -0.000 0.000 1.834 121 I N 0.426 120.988 120.570 -0.012 0.000 2.545 121 I HA 0.218 4.387 4.170 -0.002 0.000 0.292 121 I C 0.986 177.092 176.117 -0.019 0.000 1.040 121 I CA -0.583 60.702 61.300 -0.026 0.000 1.068 121 I CB 2.270 40.245 38.000 -0.042 0.000 1.251 121 I HN -0.005 nan 8.210 nan 0.000 0.424 122 E N 2.603 122.790 120.200 -0.021 0.000 2.514 122 E HA 0.149 4.498 4.350 -0.002 0.000 0.215 122 E C -0.190 176.403 176.600 -0.011 0.000 0.946 122 E CA 0.052 56.444 56.400 -0.012 0.000 1.038 122 E CB 1.001 30.696 29.700 -0.008 0.000 1.069 122 E HN 0.734 nan 8.360 nan 0.000 0.503 123 S N -1.536 114.153 115.700 -0.019 0.000 2.643 123 S HA 0.510 4.979 4.470 -0.002 0.000 0.266 123 S C 0.584 175.175 174.600 -0.015 0.000 1.130 123 S CA -0.394 57.804 58.200 -0.004 0.000 0.817 123 S CB 0.867 64.071 63.200 0.006 0.000 1.107 123 S HN -0.034 nan 8.310 nan 0.000 0.471 124 A N 0.796 123.641 122.820 0.041 0.000 1.877 124 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 124 A C 1.944 179.540 177.584 0.020 0.000 1.186 124 A CA 2.034 54.115 52.037 0.073 0.000 0.620 124 A CB -1.324 17.869 19.000 0.322 0.000 0.822 124 A HN 0.982 nan 8.150 nan 0.000 0.443 125 E N -0.240 119.973 120.200 0.022 0.000 2.097 125 E HA -0.279 4.070 4.350 -0.002 0.000 0.196 125 E C 1.377 177.957 176.600 -0.033 0.000 1.000 125 E CA 1.581 57.974 56.400 -0.011 0.000 0.804 125 E CB -0.166 29.523 29.700 -0.019 0.000 0.740 125 E HN 0.536 nan 8.360 nan 0.000 0.454 126 D N 0.363 120.738 120.400 -0.042 0.000 2.104 126 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 126 D C 2.078 178.322 176.300 -0.093 0.000 0.994 126 D CA 0.955 54.922 54.000 -0.055 0.000 0.830 126 D CB -0.275 40.496 40.800 -0.048 0.000 0.959 126 D HN 0.241 nan 8.370 nan 0.000 0.452 127 L N 0.802 121.926 121.223 -0.164 0.000 2.012 127 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 127 L C 2.521 179.254 176.870 -0.228 0.000 1.073 127 L CA 1.547 56.200 54.840 -0.310 0.000 0.748 127 L CB -0.630 41.018 42.059 -0.685 0.000 0.891 127 L HN 0.106 nan 8.230 nan 0.000 0.431 128 S N -0.656 114.959 115.700 -0.142 0.000 2.423 128 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 128 S C 1.788 176.384 174.600 -0.006 0.000 1.014 128 S CA 0.780 58.972 58.200 -0.014 0.000 0.965 128 S CB -0.270 62.955 63.200 0.041 0.000 0.785 128 S HN 0.392 nan 8.310 nan 0.000 0.495 129 K N 0.831 121.213 120.400 -0.029 0.000 2.487 129 K HA 0.094 4.413 4.320 -0.002 0.000 0.192 129 K C 0.554 177.139 176.600 -0.026 0.000 1.027 129 K CA 0.316 56.591 56.287 -0.020 0.000 1.054 129 K CB 0.083 32.570 32.500 -0.021 0.000 0.824 129 K HN 0.738 nan 8.250 nan 0.000 0.510 130 Q N -2.168 117.608 119.800 -0.040 0.000 2.683 130 Q HA 0.258 4.597 4.340 -0.002 0.000 0.302 130 Q C 0.367 176.325 176.000 -0.070 0.000 1.042 130 Q CA -0.820 54.958 55.803 -0.042 0.000 0.773 130 Q CB 1.401 30.118 28.738 -0.035 0.000 1.508 130 Q HN -0.140 nan 8.270 nan 0.000 0.459 131 T N -2.111 112.408 114.554 -0.058 0.000 3.028 131 T HA 0.100 4.449 4.350 -0.002 0.000 0.262 131 T C 0.903 175.584 174.700 -0.032 0.000 0.916 131 T CA 0.684 62.735 62.100 -0.081 0.000 0.873 131 T CB 0.056 68.898 68.868 -0.043 0.000 1.232 131 T HN 0.628 nan 8.240 nan 0.000 0.529 132 E N 1.141 121.335 120.200 -0.010 0.000 2.118 132 E HA 0.052 4.401 4.350 -0.002 0.000 0.195 132 E C 0.127 176.745 176.600 0.030 0.000 0.992 132 E CA 1.036 57.443 56.400 0.012 0.000 0.804 132 E CB -0.168 29.538 29.700 0.011 0.000 0.741 132 E HN 0.647 nan 8.360 nan 0.000 0.458 133 I N 1.244 121.831 120.570 0.029 0.000 2.304 133 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 133 I C 0.061 176.240 176.117 0.102 0.000 1.018 133 I CA -0.710 60.628 61.300 0.063 0.000 1.260 133 I CB 1.396 39.422 38.000 0.043 0.000 1.390 133 I HN 0.076 nan 8.210 nan 0.000 0.475 134 A N 6.967 129.874 122.820 0.144 0.000 2.332 134 A HA 0.667 4.986 4.320 -0.002 0.000 0.258 134 A C -0.885 176.782 177.584 0.138 0.000 1.087 134 A CA 0.044 52.192 52.037 0.185 0.000 0.802 134 A CB 0.371 19.543 19.000 0.287 0.000 1.042 134 A HN 0.716 nan 8.150 nan 0.000 0.489 135 Y N -2.312 118.012 120.300 0.040 0.000 2.592 135 Y HA 0.732 5.282 4.550 -0.001 0.000 0.334 135 Y C -0.103 175.751 175.900 -0.077 0.000 1.136 135 Y CA -0.552 57.406 58.100 -0.237 0.000 1.042 135 Y CB 0.688 39.034 38.460 -0.189 0.000 1.325 135 Y HN 1.177 nan 8.280 nan 0.000 0.457 136 G N 0.065 108.879 108.800 0.023 0.000 2.663 136 G HA2 0.636 4.595 3.960 -0.002 0.000 0.299 136 G HA3 0.636 4.595 3.960 -0.002 0.000 0.299 136 G C -1.365 173.719 174.900 0.307 0.000 1.372 136 G CA -0.414 44.724 45.100 0.062 0.000 0.781 136 G HN 1.246 nan 8.290 nan 0.000 0.491 137 T N -2.468 112.362 114.554 0.460 0.000 2.864 137 T HA 0.665 5.014 4.350 -0.002 0.000 0.289 137 T C -0.506 174.581 174.700 0.646 0.000 1.082 137 T CA -0.639 61.755 62.100 0.489 0.000 1.009 137 T CB 1.558 70.673 68.868 0.411 0.000 1.234 137 T HN 1.092 nan 8.240 nan 0.000 0.526 138 L N 1.600 123.111 121.223 0.480 0.000 2.483 138 L HA 0.392 4.731 4.340 -0.002 0.000 0.276 138 L C 0.107 177.153 176.870 0.293 0.000 1.213 138 L CA 0.311 55.389 54.840 0.396 0.000 0.843 138 L CB -0.033 42.194 42.059 0.279 0.000 1.107 138 L HN 0.724 nan 8.230 nan 0.000 0.487 139 D N 1.777 122.316 120.400 0.232 0.000 2.283 139 D HA 0.186 4.825 4.640 -0.002 0.000 0.248 139 D C 0.317 176.681 176.300 0.105 0.000 1.072 139 D CA 0.463 54.528 54.000 0.107 0.000 0.929 139 D CB 1.440 42.295 40.800 0.091 0.000 1.182 139 D HN 0.704 nan 8.370 nan 0.000 0.433 140 S N 0.016 115.748 115.700 0.054 0.000 3.587 140 S HA -0.116 4.354 4.470 -0.002 0.000 0.337 140 S C 0.305 174.985 174.600 0.133 0.000 1.119 140 S CA 0.768 59.020 58.200 0.086 0.000 0.976 140 S CB -1.145 62.119 63.200 0.106 0.000 0.922 140 S HN 0.724 nan 8.310 nan 0.000 0.503 141 G N 0.182 109.038 108.800 0.094 0.000 2.816 141 G HA2 0.615 4.575 3.960 -0.002 0.000 0.288 141 G HA3 0.615 4.575 3.960 -0.002 0.000 0.288 141 G C 0.641 175.561 174.900 0.033 0.000 1.334 141 G CA 0.124 45.255 45.100 0.053 0.000 0.978 141 G HN 0.665 nan 8.290 nan 0.000 0.493 142 S N -1.265 114.428 115.700 -0.012 0.000 2.453 142 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 142 S C 1.983 176.590 174.600 0.012 0.000 1.005 142 S CA 1.872 60.073 58.200 0.001 0.000 0.949 142 S CB -0.331 62.850 63.200 -0.032 0.000 0.774 142 S HN 0.444 nan 8.310 nan 0.000 0.510 143 T N 2.316 116.877 114.554 0.011 0.000 2.737 143 T HA -0.018 4.331 4.350 -0.002 0.000 0.265 143 T C 1.737 176.592 174.700 0.259 0.000 1.038 143 T CA 1.486 63.634 62.100 0.080 0.000 1.144 143 T CB -0.301 68.609 68.868 0.069 0.000 0.866 143 T HN 0.487 nan 8.240 nan 0.000 0.434 144 K N 0.682 121.209 120.400 0.212 0.000 2.063 144 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 144 K C 2.271 178.882 176.600 0.018 0.000 1.048 144 K CA 1.270 57.678 56.287 0.203 0.000 0.928 144 K CB 0.025 32.570 32.500 0.075 0.000 0.713 144 K HN 0.148 nan 8.250 nan 0.000 0.442 145 E N 0.000 120.190 120.200 -0.017 0.000 2.153 145 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 145 E C 1.693 178.212 176.600 -0.135 0.000 0.988 145 E CA 0.810 57.144 56.400 -0.111 0.000 0.811 145 E CB -0.303 29.369 29.700 -0.046 0.000 0.746 145 E HN 0.365 nan 8.360 nan 0.000 0.466 146 F N 0.314 120.139 119.950 -0.208 0.000 2.134 146 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 146 F C 1.916 177.476 175.800 -0.400 0.000 1.097 146 F CA 1.249 59.055 58.000 -0.324 0.000 1.264 146 F CB -0.228 38.511 39.000 -0.435 0.000 1.001 146 F HN -0.101 nan 8.300 nan 0.000 0.479 147 F N 0.428 120.307 119.950 -0.119 0.000 2.206 147 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 147 F C 2.675 178.073 175.800 -0.670 0.000 1.090 147 F CA 1.416 59.309 58.000 -0.179 0.000 1.323 147 F CB -0.782 38.357 39.000 0.231 0.000 1.028 147 F HN -0.154 nan 8.300 nan 0.000 0.492 148 R N 0.316 120.217 120.500 -0.997 0.000 2.120 148 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 148 R C 1.743 177.622 176.300 -0.701 0.000 1.123 148 R CA 1.153 56.327 56.100 -1.543 0.000 0.975 148 R CB 0.052 29.685 30.300 -1.112 0.000 0.866 148 R HN 0.088 nan 8.270 nan 0.000 0.446 149 R N -0.276 119.939 120.500 -0.475 0.000 2.308 149 R HA 0.150 4.489 4.340 -0.002 0.000 0.202 149 R C 0.719 176.850 176.300 -0.282 0.000 0.898 149 R CA 0.046 55.963 56.100 -0.305 0.000 1.046 149 R CB 0.103 30.256 30.300 -0.245 0.000 1.026 149 R HN -0.001 nan 8.270 nan 0.000 0.512 150 S N 1.171 116.645 115.700 -0.376 0.000 2.573 150 S HA 0.057 4.526 4.470 -0.002 0.000 0.277 150 S C 0.852 175.378 174.600 -0.122 0.000 1.346 150 S CA 0.145 58.142 58.200 -0.338 0.000 1.034 150 S CB 0.585 63.518 63.200 -0.444 0.000 0.879 150 S HN -0.022 nan 8.310 nan 0.000 0.528 151 K N 2.467 122.816 120.400 -0.086 0.000 2.402 151 K HA 0.299 4.618 4.320 -0.002 0.000 0.204 151 K C -0.457 176.128 176.600 -0.025 0.000 1.056 151 K CA -0.119 56.148 56.287 -0.034 0.000 1.069 151 K CB -0.070 32.408 32.500 -0.037 0.000 0.888 151 K HN 0.464 nan 8.250 nan 0.000 0.546 152 I N 1.162 121.716 120.570 -0.026 0.000 2.496 152 I HA 0.019 4.188 4.170 -0.002 0.000 0.285 152 I C 1.604 177.654 176.117 -0.111 0.000 1.080 152 I CA -0.029 61.211 61.300 -0.101 0.000 1.404 152 I CB 1.338 39.214 38.000 -0.206 0.000 1.403 152 I HN 0.070 nan 8.210 nan 0.000 0.539 153 A N 5.821 128.570 122.820 -0.118 0.000 1.883 153 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 153 A C 2.180 179.735 177.584 -0.049 0.000 1.186 153 A CA 1.960 53.963 52.037 -0.056 0.000 0.624 153 A CB -0.858 18.110 19.000 -0.052 0.000 0.822 153 A HN 0.595 nan 8.150 nan 0.000 0.444 154 V N -0.825 118.979 119.914 -0.184 0.000 2.332 154 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 154 V C 2.356 178.517 176.094 0.112 0.000 1.055 154 V CA 2.195 64.417 62.300 -0.130 0.000 1.038 154 V CB -1.057 30.587 31.823 -0.299 0.000 0.651 154 V HN 0.553 nan 8.190 nan 0.000 0.450 155 F N 0.511 120.576 119.950 0.191 0.000 2.187 155 F HA 0.005 4.531 4.527 -0.002 0.000 0.295 155 F C 2.236 178.252 175.800 0.361 0.000 1.091 155 F CA 0.952 59.145 58.000 0.320 0.000 1.308 155 F CB -1.202 37.860 39.000 0.102 0.000 1.030 155 F HN 0.260 nan 8.300 nan 0.000 0.487 156 D N 0.556 121.174 120.400 0.363 0.000 2.123 156 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 156 D C 2.207 178.722 176.300 0.358 0.000 0.992 156 D CA 1.533 55.734 54.000 0.335 0.000 0.833 156 D CB -0.091 40.825 40.800 0.193 0.000 0.954 156 D HN 0.178 nan 8.370 nan 0.000 0.455 157 K N -0.667 119.899 120.400 0.275 0.000 2.057 157 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 157 K C 2.216 179.011 176.600 0.325 0.000 1.049 157 K CA 1.224 57.655 56.287 0.239 0.000 0.931 157 K CB -0.090 32.509 32.500 0.164 0.000 0.714 157 K HN 0.214 nan 8.250 nan 0.000 0.440 158 M N -0.479 119.380 119.600 0.432 0.000 2.117 158 M HA -0.194 4.285 4.480 -0.002 0.000 0.262 158 M C 2.076 178.673 176.300 0.496 0.000 1.065 158 M CA 1.543 57.160 55.300 0.530 0.000 1.114 158 M CB -0.440 32.485 32.600 0.543 0.000 1.361 158 M HN 0.427 nan 8.290 nan 0.000 0.408 159 W N 1.022 122.524 121.300 0.335 0.000 2.381 159 W HA -0.176 4.484 4.660 -0.001 0.000 0.301 159 W C 1.651 178.277 176.519 0.179 0.000 1.205 159 W CA 1.589 59.092 57.345 0.264 0.000 1.285 159 W CB -0.268 29.376 29.460 0.306 0.000 1.133 159 W HN 0.143 nan 8.180 nan 0.000 0.521 160 T N 0.433 115.043 114.554 0.093 0.000 2.788 160 T HA -0.305 4.044 4.350 -0.002 0.000 0.268 160 T C 1.321 175.950 174.700 -0.118 0.000 1.044 160 T CA 2.031 64.087 62.100 -0.075 0.000 1.139 160 T CB -0.795 68.118 68.868 0.075 0.000 0.867 160 T HN 0.403 nan 8.240 nan 0.000 0.454 161 Y N 1.370 121.604 120.300 -0.109 0.000 2.133 161 Y HA -0.039 4.511 4.550 -0.001 0.000 0.287 161 Y C 2.269 177.982 175.900 -0.312 0.000 1.134 161 Y CA 1.298 59.292 58.100 -0.177 0.000 1.133 161 Y CB -0.418 37.962 38.460 -0.134 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.502 162 M N 0.819 120.058 119.600 -0.601 0.000 2.159 162 M HA -0.182 4.297 4.480 -0.002 0.000 0.263 162 M C 2.291 178.188 176.300 -0.670 0.000 1.063 162 M CA 2.179 56.996 55.300 -0.806 0.000 1.110 162 M CB -0.368 32.004 32.600 -0.381 0.000 1.374 162 M HN 0.375 nan 8.290 nan 0.000 0.411 163 R N 0.000 120.071 120.500 -0.716 0.000 2.189 163 R HA -0.049 4.290 4.340 -0.002 0.000 0.223 163 R C 1.455 177.541 176.300 -0.356 0.000 1.092 163 R CA 1.710 57.426 56.100 -0.641 0.000 0.989 163 R CB -0.501 29.090 30.300 -1.183 0.000 0.876 163 R HN 0.377 nan 8.270 nan 0.000 0.457 164 S N -0.873 114.590 115.700 -0.395 0.000 2.701 164 S HA 0.439 4.908 4.470 -0.002 0.000 0.242 164 S C 0.550 174.970 174.600 -0.301 0.000 1.025 164 S CA -0.338 57.700 58.200 -0.271 0.000 1.016 164 S CB 0.752 63.828 63.200 -0.207 0.000 0.977 164 S HN 0.411 nan 8.310 nan 0.000 0.546 165 A N 1.918 124.446 122.820 -0.487 0.000 2.445 165 A HA 0.563 4.882 4.320 -0.002 0.000 0.242 165 A C 0.196 177.608 177.584 -0.287 0.000 1.075 165 A CA 0.117 51.858 52.037 -0.495 0.000 0.777 165 A CB 0.224 18.683 19.000 -0.903 0.000 1.013 165 A HN 0.429 nan 8.150 nan 0.000 0.493 166 E N 1.430 121.518 120.200 -0.186 0.000 2.290 166 E HA 0.455 4.804 4.350 -0.002 0.000 0.274 166 E C -2.465 174.086 176.600 -0.082 0.000 0.889 166 E CA -1.317 55.012 56.400 -0.117 0.000 0.760 166 E CB 1.048 30.698 29.700 -0.084 0.000 1.206 166 E HN 0.626 nan 8.360 nan 0.000 0.419 167 P HA 0.093 nan 4.420 nan 0.000 0.274 167 P C -0.086 177.150 177.300 -0.106 0.000 1.260 167 P CA -0.490 62.566 63.100 -0.074 0.000 0.793 167 P CB 0.418 32.081 31.700 -0.062 0.000 1.048 168 S N -0.486 115.165 115.700 -0.081 0.000 2.558 168 S HA 0.020 4.489 4.470 -0.002 0.000 0.291 168 S C 1.035 175.537 174.600 -0.163 0.000 1.306 168 S CA -0.204 57.942 58.200 -0.091 0.000 1.056 168 S CB -0.116 63.106 63.200 0.037 0.000 0.836 168 S HN 0.335 nan 8.310 nan 0.000 0.504 169 V N 3.039 122.741 119.914 -0.353 0.000 3.647 169 V HA 0.431 4.551 4.120 -0.002 0.000 0.279 169 V C 0.013 175.967 176.094 -0.234 0.000 1.314 169 V CA -0.146 61.983 62.300 -0.284 0.000 1.125 169 V CB -1.160 30.408 31.823 -0.425 0.000 0.907 169 V HN 0.601 nan 8.190 nan 0.000 0.434 170 F N 1.614 121.619 119.950 0.092 0.000 2.399 170 F HA 0.723 5.248 4.527 -0.003 0.000 0.334 170 F C 0.277 176.138 175.800 0.102 0.000 1.097 170 F CA -0.947 57.139 58.000 0.143 0.000 1.076 170 F CB 1.631 40.706 39.000 0.124 0.000 1.162 170 F HN 0.020 nan 8.300 nan 0.000 0.495 171 V N 0.897 121.010 119.914 0.332 0.000 2.919 171 V HA 0.589 4.708 4.120 -0.002 0.000 0.316 171 V C 0.568 176.774 176.094 0.186 0.000 1.077 171 V CA -1.091 61.311 62.300 0.169 0.000 0.977 171 V CB 1.917 33.769 31.823 0.048 0.000 1.039 171 V HN 0.866 nan 8.190 nan 0.000 0.441 172 R N 0.829 121.401 120.500 0.121 0.000 2.246 172 R HA 0.228 4.567 4.340 -0.002 0.000 0.199 172 R C 0.487 176.866 176.300 0.132 0.000 0.984 172 R CA 0.789 56.961 56.100 0.120 0.000 1.015 172 R CB -0.114 30.234 30.300 0.081 0.000 0.930 172 R HN 0.917 nan 8.270 nan 0.000 0.475 173 T N -3.881 110.748 114.554 0.125 0.000 2.900 173 T HA 0.255 4.604 4.350 -0.002 0.000 0.303 173 T C 0.541 175.335 174.700 0.157 0.000 1.142 173 T CA -0.695 61.490 62.100 0.142 0.000 1.007 173 T CB 2.083 71.007 68.868 0.093 0.000 1.156 173 T HN -0.076 nan 8.240 nan 0.000 0.490 174 T N 1.595 116.280 114.554 0.219 0.000 2.720 174 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 174 T C 2.418 177.205 174.700 0.146 0.000 1.037 174 T CA 1.895 64.157 62.100 0.271 0.000 1.144 174 T CB -0.845 68.196 68.868 0.289 0.000 0.864 174 T HN 0.896 nan 8.240 nan 0.000 0.444 175 A N 1.250 124.136 122.820 0.110 0.000 1.948 175 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 175 A C 2.205 179.792 177.584 0.005 0.000 1.177 175 A CA 2.121 54.199 52.037 0.067 0.000 0.636 175 A CB -0.650 18.387 19.000 0.061 0.000 0.815 175 A HN 0.649 nan 8.150 nan 0.000 0.449 176 E N -0.748 119.441 120.200 -0.018 0.000 2.106 176 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 176 E C 2.075 178.565 176.600 -0.184 0.000 0.984 176 E CA 0.882 57.239 56.400 -0.072 0.000 0.806 176 E CB -0.399 29.275 29.700 -0.042 0.000 0.750 176 E HN 0.521 nan 8.360 nan 0.000 0.458 177 G N 0.506 109.103 108.800 -0.337 0.000 2.418 177 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 177 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 177 G C 1.634 176.269 174.900 -0.442 0.000 1.158 177 G CA 0.959 45.569 45.100 -0.818 0.000 0.771 177 G HN 0.222 nan 8.290 nan 0.000 0.545 178 V N 1.601 121.402 119.914 -0.189 0.000 2.343 178 V HA -0.118 4.002 4.120 -0.002 0.000 0.247 178 V C 3.331 179.430 176.094 0.010 0.000 1.051 178 V CA 1.969 64.280 62.300 0.018 0.000 1.036 178 V CB -0.922 30.955 31.823 0.091 0.000 0.654 178 V HN 0.469 nan 8.190 nan 0.000 0.451 179 A N 0.073 122.876 122.820 -0.028 0.000 1.940 179 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 179 A C 2.398 179.954 177.584 -0.047 0.000 1.176 179 A CA 2.177 54.198 52.037 -0.026 0.000 0.631 179 A CB -0.578 18.401 19.000 -0.035 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.446 180 R N -0.508 119.926 120.500 -0.110 0.000 2.081 180 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 180 R C 1.922 178.224 176.300 0.005 0.000 1.131 180 R CA 1.675 57.668 56.100 -0.177 0.000 0.960 180 R CB -0.412 29.585 30.300 -0.505 0.000 0.856 180 R HN 0.299 nan 8.270 nan 0.000 0.436 181 V N 0.966 120.975 119.914 0.158 0.000 2.295 181 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 181 V C 2.378 178.546 176.094 0.124 0.000 1.049 181 V CA 2.078 64.521 62.300 0.237 0.000 1.024 181 V CB -0.503 31.454 31.823 0.223 0.000 0.648 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 R N 0.682 121.228 120.500 0.076 0.000 2.096 182 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 182 R C 2.216 178.538 176.300 0.038 0.000 1.127 182 R CA 1.657 57.789 56.100 0.052 0.000 0.968 182 R CB -0.284 30.038 30.300 0.038 0.000 0.861 182 R HN 0.666 nan 8.270 nan 0.000 0.440 183 K N -0.542 119.871 120.400 0.023 0.000 2.404 183 K HA 0.171 4.490 4.320 -0.002 0.000 0.194 183 K C 0.836 177.445 176.600 0.015 0.000 1.023 183 K CA 0.621 56.914 56.287 0.009 0.000 1.094 183 K CB 0.638 33.131 32.500 -0.012 0.000 0.841 183 K HN -0.171 nan 8.250 nan 0.000 0.523 184 S N 1.248 116.972 115.700 0.040 0.000 2.597 184 S HA 0.164 4.634 4.470 -0.002 0.000 0.224 184 S C -0.482 174.156 174.600 0.064 0.000 0.955 184 S CA -0.392 57.840 58.200 0.054 0.000 0.933 184 S CB -0.061 63.197 63.200 0.097 0.000 0.788 184 S HN 0.378 nan 8.310 nan 0.000 0.488 185 K N 0.332 120.763 120.400 0.053 0.000 3.069 185 K HA -0.222 4.097 4.320 -0.002 0.000 0.267 185 K C 0.787 177.419 176.600 0.052 0.000 1.082 185 K CA 0.366 56.680 56.287 0.045 0.000 0.782 185 K CB -1.959 30.561 32.500 0.033 0.000 1.230 185 K HN 0.594 nan 8.250 nan 0.000 0.488 186 G N -0.345 108.497 108.800 0.069 0.000 2.175 186 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 186 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 186 G C 0.531 175.478 174.900 0.078 0.000 0.982 186 G CA 0.406 45.546 45.100 0.066 0.000 0.641 186 G HN 0.170 nan 8.290 nan 0.000 0.527 187 K N -0.687 119.773 120.400 0.101 0.000 2.374 187 K HA 0.299 4.618 4.320 -0.002 0.000 0.196 187 K C -0.224 176.492 176.600 0.194 0.000 1.023 187 K CA -0.174 56.181 56.287 0.113 0.000 1.103 187 K CB 0.383 32.937 32.500 0.091 0.000 0.848 187 K HN 0.557 nan 8.250 nan 0.000 0.528 188 Y N 0.367 120.703 120.300 0.061 0.000 2.354 188 Y HA 0.479 5.028 4.550 -0.002 0.000 0.330 188 Y C -1.302 174.667 175.900 0.116 0.000 1.011 188 Y CA -1.286 56.865 58.100 0.085 0.000 1.099 188 Y CB 1.387 39.879 38.460 0.053 0.000 1.179 188 Y HN -0.016 nan 8.280 nan 0.000 0.442 189 A N 5.050 127.648 122.820 -0.370 0.000 2.325 189 A HA 0.636 4.955 4.320 -0.002 0.000 0.333 189 A C -2.336 175.005 177.584 -0.405 0.000 1.155 189 A CA -0.541 51.355 52.037 -0.237 0.000 0.814 189 A CB 0.757 19.690 19.000 -0.111 0.000 1.206 189 A HN 0.689 nan 8.150 nan 0.000 0.482 190 Y N 1.969 122.123 120.300 -0.243 0.000 2.331 190 Y HA 0.564 5.113 4.550 -0.002 0.000 0.334 190 Y C -1.054 174.846 175.900 -0.000 0.000 0.960 190 Y CA -1.302 56.733 58.100 -0.109 0.000 1.130 190 Y CB 1.258 39.779 38.460 0.101 0.000 1.164 190 Y HN 0.548 nan 8.280 nan 0.000 0.458 191 L N 8.300 129.359 121.223 -0.274 0.000 2.260 191 L HA 0.516 4.855 4.340 -0.002 0.000 0.289 191 L C -0.476 176.094 176.870 -0.500 0.000 1.057 191 L CA -0.254 54.432 54.840 -0.256 0.000 0.811 191 L CB 0.306 42.347 42.059 -0.030 0.000 1.184 191 L HN 0.684 nan 8.230 nan 0.000 0.429 192 L N 0.093 121.082 121.223 -0.389 0.000 2.630 192 L HA 0.632 4.972 4.340 -0.002 0.000 0.258 192 L C -0.910 175.873 176.870 -0.143 0.000 1.072 192 L CA -1.100 53.542 54.840 -0.330 0.000 0.885 192 L CB 1.897 43.710 42.059 -0.411 0.000 1.502 192 L HN 0.322 nan 8.230 nan 0.000 0.406 193 E N 0.509 120.665 120.200 -0.073 0.000 2.383 193 E HA 0.117 4.466 4.350 -0.002 0.000 0.264 193 E C 0.828 177.440 176.600 0.020 0.000 1.050 193 E CA 0.381 56.753 56.400 -0.047 0.000 0.896 193 E CB 1.399 31.098 29.700 -0.001 0.000 0.982 193 E HN 0.753 nan 8.360 nan 0.000 0.424 194 S N 1.347 117.035 115.700 -0.020 0.000 2.400 194 S HA -0.243 4.226 4.470 -0.002 0.000 0.232 194 S C 1.962 176.641 174.600 0.132 0.000 1.025 194 S CA 1.746 59.961 58.200 0.026 0.000 0.993 194 S CB -0.773 62.407 63.200 -0.033 0.000 0.808 194 S HN 0.731 nan 8.310 nan 0.000 0.478 195 T N 0.431 115.085 114.554 0.167 0.000 2.708 195 T HA -0.021 4.328 4.350 -0.002 0.000 0.266 195 T C 1.825 176.871 174.700 0.577 0.000 1.037 195 T CA 1.452 63.775 62.100 0.372 0.000 1.146 195 T CB -0.615 68.525 68.868 0.452 0.000 0.865 195 T HN 0.318 nan 8.240 nan 0.000 0.435 196 M N 1.494 121.351 119.600 0.428 0.000 2.175 196 M HA 0.022 4.501 4.480 -0.002 0.000 0.264 196 M C 2.489 178.981 176.300 0.319 0.000 1.063 196 M CA 1.152 56.673 55.300 0.369 0.000 1.119 196 M CB -0.462 32.315 32.600 0.295 0.000 1.377 196 M HN 0.215 nan 8.290 nan 0.000 0.415 197 N N 0.497 119.344 118.700 0.246 0.000 2.084 197 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 197 N C 1.418 177.056 175.510 0.214 0.000 1.030 197 N CA 1.614 54.779 53.050 0.192 0.000 0.849 197 N CB -0.063 38.497 38.487 0.122 0.000 1.012 197 N HN 0.434 nan 8.380 nan 0.000 0.423 198 E N -1.172 119.194 120.200 0.276 0.000 2.110 198 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 198 E C 1.692 178.489 176.600 0.328 0.000 0.988 198 E CA 0.836 57.429 56.400 0.322 0.000 0.804 198 E CB -0.244 29.685 29.700 0.382 0.000 0.745 198 E HN 0.486 nan 8.360 nan 0.000 0.458 199 Y N 1.383 121.796 120.300 0.189 0.000 2.145 199 Y HA -0.209 4.340 4.550 -0.002 0.000 0.286 199 Y C 1.973 177.829 175.900 -0.073 0.000 1.145 199 Y CA 1.261 59.257 58.100 -0.174 0.000 1.148 199 Y CB -0.006 38.122 38.460 -0.554 0.000 0.981 199 Y HN -0.048 nan 8.280 nan 0.000 0.507 200 I N 0.723 121.267 120.570 -0.043 0.000 2.315 200 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 200 I C 2.350 178.413 176.117 -0.090 0.000 1.117 200 I CA 1.516 62.754 61.300 -0.104 0.000 1.404 200 I CB -1.363 36.692 38.000 0.092 0.000 1.071 200 I HN 0.388 nan 8.210 nan 0.000 0.419 201 E N 0.606 120.806 120.200 0.001 0.000 2.187 201 E HA -0.249 4.101 4.350 -0.002 0.000 0.199 201 E C 1.375 177.971 176.600 -0.007 0.000 1.004 201 E CA 1.146 57.562 56.400 0.027 0.000 0.813 201 E CB 0.218 29.970 29.700 0.088 0.000 0.736 201 E HN 0.394 nan 8.360 nan 0.000 0.468 202 Q N 0.162 119.920 119.800 -0.069 0.000 2.246 202 Q HA 0.105 4.444 4.340 -0.002 0.000 0.202 202 Q C -0.410 175.494 176.000 -0.160 0.000 0.883 202 Q CA 0.236 55.996 55.803 -0.072 0.000 0.952 202 Q CB 0.637 29.362 28.738 -0.022 0.000 1.078 202 Q HN 0.040 nan 8.270 nan 0.000 0.493 203 R N 0.562 120.942 120.500 -0.199 0.000 2.637 203 R HA 0.394 4.733 4.340 -0.002 0.000 0.291 203 R C 0.011 176.259 176.300 -0.088 0.000 0.963 203 R CA -0.683 55.302 56.100 -0.191 0.000 0.901 203 R CB 1.346 31.464 30.300 -0.302 0.000 1.160 203 R HN -0.040 nan 8.270 nan 0.000 0.457 204 K N 2.348 122.715 120.400 -0.055 0.000 2.485 204 K HA 0.018 4.337 4.320 -0.002 0.000 0.277 204 K C -1.418 175.171 176.600 -0.018 0.000 0.990 204 K CA -0.854 55.418 56.287 -0.024 0.000 0.994 204 K CB 0.321 32.814 32.500 -0.012 0.000 0.906 204 K HN 0.234 nan 8.250 nan 0.000 0.488 205 P HA 0.085 nan 4.420 nan 0.000 0.245 205 P C -0.636 176.665 177.300 0.003 0.000 1.212 205 P CA 0.044 63.146 63.100 0.002 0.000 0.774 205 P CB 0.024 31.730 31.700 0.009 0.000 0.999 206 c N 0.026 118.625 118.600 -0.003 0.000 4.432 206 c HA -0.119 4.450 4.570 -0.002 0.000 0.294 206 c C 1.129 175.228 174.090 0.015 0.000 1.398 206 c CA 0.957 57.288 56.329 0.004 0.000 1.988 206 c CB -2.774 39.739 42.510 0.005 0.000 1.251 206 c HN 0.502 nan 8.230 nan 0.000 0.791 207 D N -0.133 120.279 120.400 0.020 0.000 2.395 207 D HA 0.181 4.820 4.640 -0.002 0.000 0.213 207 D C 0.636 176.959 176.300 0.038 0.000 1.110 207 D CA 0.900 54.916 54.000 0.028 0.000 0.835 207 D CB -0.016 40.800 40.800 0.028 0.000 0.965 207 D HN 0.710 nan 8.370 nan 0.000 0.505 208 T N -2.561 112.018 114.554 0.042 0.000 2.940 208 T HA 0.697 5.046 4.350 -0.002 0.000 0.288 208 T C -0.227 174.505 174.700 0.053 0.000 1.045 208 T CA -1.000 61.133 62.100 0.056 0.000 1.018 208 T CB 2.420 71.333 68.868 0.076 0.000 1.151 208 T HN 0.163 nan 8.240 nan 0.000 0.529 209 M N 0.868 120.504 119.600 0.060 0.000 2.471 209 M HA 0.494 4.974 4.480 -0.002 0.000 0.284 209 M C -1.879 174.456 176.300 0.058 0.000 1.203 209 M CA -0.788 54.546 55.300 0.056 0.000 0.915 209 M CB 2.278 34.904 32.600 0.043 0.000 1.734 209 M HN 0.864 nan 8.290 nan 0.000 0.485 210 K N 3.478 123.913 120.400 0.059 0.000 2.234 210 K HA 0.613 4.932 4.320 -0.002 0.000 0.282 210 K C -1.239 175.381 176.600 0.033 0.000 1.039 210 K CA -0.568 55.749 56.287 0.050 0.000 0.928 210 K CB 0.926 33.463 32.500 0.061 0.000 1.039 210 K HN 0.583 nan 8.250 nan 0.000 0.470 211 V N 0.710 120.636 119.914 0.020 0.000 2.823 211 V HA 0.899 5.018 4.120 -0.002 0.000 0.312 211 V C 0.179 176.276 176.094 0.005 0.000 1.072 211 V CA 0.033 62.339 62.300 0.011 0.000 0.937 211 V CB 0.740 32.567 31.823 0.007 0.000 1.013 211 V HN 1.108 nan 8.190 nan 0.000 0.430 212 G N 1.912 110.715 108.800 0.005 0.000 2.760 212 G HA2 0.354 4.313 3.960 -0.002 0.000 0.246 212 G HA3 0.354 4.313 3.960 -0.002 0.000 0.246 212 G C 0.176 175.078 174.900 0.003 0.000 1.359 212 G CA -0.036 45.067 45.100 0.005 0.000 0.861 212 G HN 2.048 nan 8.290 nan 0.000 0.541 213 G N -0.583 108.220 108.800 0.005 0.000 2.588 213 G HA2 0.522 4.481 3.960 -0.002 0.000 0.281 213 G HA3 0.522 4.481 3.960 -0.002 0.000 0.281 213 G C 0.102 174.992 174.900 -0.017 0.000 1.236 213 G CA -0.130 44.968 45.100 -0.004 0.000 0.969 213 G HN 0.825 nan 8.290 nan 0.000 0.504 214 N N -0.835 117.840 118.700 -0.041 0.000 2.525 214 N HA 0.145 4.884 4.740 -0.002 0.000 0.271 214 N C 1.097 176.557 175.510 -0.083 0.000 1.194 214 N CA -0.629 52.370 53.050 -0.085 0.000 0.964 214 N CB 1.584 40.002 38.487 -0.116 0.000 1.126 214 N HN 0.125 nan 8.380 nan 0.000 0.452 215 L N 0.465 121.587 121.223 -0.169 0.000 2.313 215 L HA 0.041 4.380 4.340 -0.002 0.000 0.214 215 L C 0.676 177.406 176.870 -0.233 0.000 1.119 215 L CA 1.225 55.950 54.840 -0.193 0.000 0.809 215 L CB -0.679 41.075 42.059 -0.509 0.000 0.933 215 L HN 0.684 nan 8.230 nan 0.000 0.449 216 D N -3.806 116.401 120.400 -0.321 0.000 2.759 216 D HA 0.392 5.031 4.640 -0.002 0.000 0.321 216 D C -0.907 175.264 176.300 -0.216 0.000 1.267 216 D CA -0.690 53.161 54.000 -0.249 0.000 0.933 216 D CB 1.087 41.659 40.800 -0.381 0.000 1.431 216 D HN -0.247 nan 8.370 nan 0.000 0.504 217 S N -0.969 114.625 115.700 -0.177 0.000 2.614 217 S HA 0.704 5.173 4.470 -0.002 0.000 0.288 217 S C -0.609 173.879 174.600 -0.187 0.000 1.137 217 S CA -0.913 57.182 58.200 -0.175 0.000 0.992 217 S CB 1.569 64.694 63.200 -0.126 0.000 1.026 217 S HN 0.707 nan 8.310 nan 0.000 0.486 218 K N 0.904 121.162 120.400 -0.237 0.000 2.412 218 K HA 0.832 5.151 4.320 -0.002 0.000 0.267 218 K C -0.615 175.788 176.600 -0.330 0.000 0.923 218 K CA -1.242 54.894 56.287 -0.252 0.000 0.747 218 K CB 0.659 33.010 32.500 -0.249 0.000 1.450 218 K HN 0.678 nan 8.250 nan 0.000 0.346 219 G N -0.287 108.292 108.800 -0.368 0.000 2.692 219 G HA2 0.553 4.512 3.960 -0.002 0.000 0.291 219 G HA3 0.553 4.512 3.960 -0.002 0.000 0.291 219 G C -2.049 172.582 174.900 -0.448 0.000 1.423 219 G CA -0.631 44.196 45.100 -0.455 0.000 0.843 219 G HN 0.273 nan 8.290 nan 0.000 0.486 220 Y N -0.152 119.862 120.300 -0.476 0.000 2.310 220 Y HA 0.670 5.219 4.550 -0.002 0.000 0.326 220 Y C 0.948 176.582 175.900 -0.443 0.000 1.151 220 Y CA -0.758 57.034 58.100 -0.514 0.000 1.195 220 Y CB 1.975 39.967 38.460 -0.779 0.000 1.210 220 Y HN 0.698 nan 8.280 nan 0.000 0.483 221 G N 2.356 111.268 108.800 0.187 0.000 2.533 221 G HA2 0.627 4.586 3.960 -0.002 0.000 0.304 221 G HA3 0.627 4.586 3.960 -0.002 0.000 0.304 221 G C -1.201 174.110 174.900 0.685 0.000 1.263 221 G CA -0.955 44.422 45.100 0.461 0.000 0.964 221 G HN 0.563 nan 8.290 nan 0.000 0.479 222 I N 1.306 122.189 120.570 0.522 0.000 2.441 222 I HA 0.408 4.577 4.170 -0.002 0.000 0.287 222 I C 0.731 176.926 176.117 0.129 0.000 1.049 222 I CA -0.268 61.188 61.300 0.260 0.000 1.381 222 I CB 1.434 39.499 38.000 0.108 0.000 1.409 222 I HN 0.495 nan 8.210 nan 0.000 0.523 223 A N 5.107 127.904 122.820 -0.039 0.000 2.337 223 A HA 0.844 5.163 4.320 -0.002 0.000 0.329 223 A C -0.134 177.304 177.584 -0.243 0.000 1.146 223 A CA -0.405 51.440 52.037 -0.321 0.000 0.800 223 A CB 1.255 19.915 19.000 -0.567 0.000 1.220 223 A HN 0.735 nan 8.150 nan 0.000 0.472 224 T N -0.400 113.991 114.554 -0.271 0.000 2.896 224 T HA 0.749 5.098 4.350 -0.002 0.000 0.297 224 T C -3.220 171.341 174.700 -0.232 0.000 1.108 224 T CA -2.099 59.877 62.100 -0.207 0.000 1.004 224 T CB 1.486 70.266 68.868 -0.146 0.000 1.159 224 T HN 0.306 nan 8.240 nan 0.000 0.499 225 P HA 0.172 nan 4.420 nan 0.000 0.268 225 P C -0.166 177.034 177.300 -0.165 0.000 1.205 225 P CA -0.461 62.523 63.100 -0.194 0.000 0.771 225 P CB 0.359 31.966 31.700 -0.156 0.000 0.858 226 K N 2.248 122.547 120.400 -0.169 0.000 2.543 226 K HA 0.000 4.319 4.320 -0.002 0.000 0.279 226 K C 1.578 178.122 176.600 -0.092 0.000 1.001 226 K CA 1.685 57.896 56.287 -0.127 0.000 1.088 226 K CB -0.784 31.646 32.500 -0.117 0.000 0.863 226 K HN 0.885 nan 8.250 nan 0.000 0.488 227 G N 1.994 110.750 108.800 -0.073 0.000 2.184 227 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.264 227 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.264 227 G C 0.335 175.202 174.900 -0.055 0.000 0.975 227 G CA 0.774 45.842 45.100 -0.054 0.000 0.642 227 G HN 0.691 nan 8.290 nan 0.000 0.536 228 S N 0.297 115.954 115.700 -0.072 0.000 2.563 228 S HA 0.421 4.890 4.470 -0.002 0.000 0.284 228 S C 1.988 176.555 174.600 -0.056 0.000 1.331 228 S CA 0.981 59.138 58.200 -0.072 0.000 1.047 228 S CB 0.881 64.023 63.200 -0.096 0.000 0.859 228 S HN 1.570 nan 8.310 nan 0.000 0.514 229 S N 4.579 120.248 115.700 -0.051 0.000 2.481 229 S HA 0.012 4.482 4.470 -0.002 0.000 0.231 229 S C 1.781 176.363 174.600 -0.030 0.000 0.996 229 S CA 0.367 58.547 58.200 -0.034 0.000 0.942 229 S CB -0.466 62.717 63.200 -0.028 0.000 0.768 229 S HN 0.725 nan 8.310 nan 0.000 0.520 230 L N 1.273 122.463 121.223 -0.055 0.000 2.093 230 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 230 L C 2.889 179.750 176.870 -0.016 0.000 1.085 230 L CA 1.076 55.887 54.840 -0.050 0.000 0.755 230 L CB -1.210 40.775 42.059 -0.124 0.000 0.904 230 L HN 0.546 nan 8.230 nan 0.000 0.435 231 G N 0.207 108.989 108.800 -0.030 0.000 2.513 231 G HA2 -0.422 3.538 3.960 -0.002 0.000 0.219 231 G HA3 -0.422 3.538 3.960 -0.002 0.000 0.219 231 G C 1.305 176.212 174.900 0.011 0.000 1.160 231 G CA 1.390 46.481 45.100 -0.015 0.000 0.767 231 G HN 0.399 nan 8.290 nan 0.000 0.571 232 N N 1.175 119.882 118.700 0.012 0.000 2.039 232 N HA -0.015 4.724 4.740 -0.002 0.000 0.193 232 N C 2.458 177.988 175.510 0.033 0.000 1.044 232 N CA 2.112 55.175 53.050 0.021 0.000 0.847 232 N CB -0.597 37.900 38.487 0.017 0.000 1.030 232 N HN 0.263 nan 8.380 nan 0.000 0.422 233 A N 0.030 122.877 122.820 0.044 0.000 1.908 233 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 233 A C 2.483 180.107 177.584 0.068 0.000 1.181 233 A CA 1.814 53.889 52.037 0.063 0.000 0.627 233 A CB -1.010 18.045 19.000 0.091 0.000 0.818 233 A HN 0.213 nan 8.150 nan 0.000 0.445 234 V N 0.710 120.669 119.914 0.075 0.000 2.343 234 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 234 V C 2.435 178.559 176.094 0.050 0.000 1.051 234 V CA 2.309 64.653 62.300 0.073 0.000 1.036 234 V CB -1.083 30.782 31.823 0.071 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.363 119.093 118.700 0.049 0.000 2.084 235 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 235 N C 1.682 177.213 175.510 0.035 0.000 1.030 235 N CA 1.655 54.735 53.050 0.051 0.000 0.849 235 N CB -0.301 38.215 38.487 0.048 0.000 1.012 235 N HN 0.432 nan 8.380 nan 0.000 0.423 236 L N -0.249 120.991 121.223 0.028 0.000 2.083 236 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 236 L C 2.456 179.323 176.870 -0.005 0.000 1.083 236 L CA 1.226 56.076 54.840 0.016 0.000 0.752 236 L CB -0.658 41.414 42.059 0.022 0.000 0.899 236 L HN 0.243 nan 8.230 nan 0.000 0.433 237 A N -0.268 122.547 122.820 -0.009 0.000 1.902 237 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 237 A C 2.343 179.870 177.584 -0.095 0.000 1.181 237 A CA 1.770 53.764 52.037 -0.071 0.000 0.623 237 A CB -0.818 18.156 19.000 -0.044 0.000 0.818 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N 0.186 120.084 119.914 -0.027 0.000 2.343 238 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 238 V C 2.558 178.658 176.094 0.010 0.000 1.051 238 V CA 1.937 64.241 62.300 0.007 0.000 1.036 238 V CB -0.766 31.107 31.823 0.084 0.000 0.654 238 V HN 0.567 nan 8.190 nan 0.000 0.451 239 L N -0.120 121.108 121.223 0.008 0.000 2.046 239 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 239 L C 2.560 179.419 176.870 -0.019 0.000 1.077 239 L CA 1.995 56.838 54.840 0.006 0.000 0.747 239 L CB -0.657 41.407 42.059 0.009 0.000 0.896 239 L HN 0.307 nan 8.230 nan 0.000 0.432 240 K N 0.925 121.295 120.400 -0.051 0.000 2.032 240 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 240 K C 2.026 178.567 176.600 -0.098 0.000 1.048 240 K CA 1.554 57.794 56.287 -0.078 0.000 0.927 240 K CB -0.274 32.151 32.500 -0.125 0.000 0.712 240 K HN 0.164 nan 8.250 nan 0.000 0.441 241 L N 0.441 121.579 121.223 -0.141 0.000 2.093 241 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 241 L C 2.628 179.480 176.870 -0.030 0.000 1.085 241 L CA 1.330 56.099 54.840 -0.118 0.000 0.755 241 L CB -0.645 41.329 42.059 -0.142 0.000 0.904 241 L HN 0.361 nan 8.230 nan 0.000 0.435 242 S N 0.143 115.843 115.700 -0.001 0.000 2.359 242 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 242 S C 1.819 176.429 174.600 0.016 0.000 1.035 242 S CA 1.679 59.896 58.200 0.029 0.000 1.018 242 S CB -0.072 63.153 63.200 0.041 0.000 0.876 242 S HN 0.463 nan 8.310 nan 0.000 0.448 243 E N -0.016 120.185 120.200 0.003 0.000 2.152 243 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 243 E C 2.566 179.169 176.600 0.004 0.000 0.983 243 E CA 1.079 57.481 56.400 0.004 0.000 0.818 243 E CB -0.328 29.372 29.700 0.000 0.000 0.758 243 E HN 0.766 nan 8.360 nan 0.000 0.467 244 Q N 0.385 120.184 119.800 -0.001 0.000 2.472 244 Q HA 0.121 4.460 4.340 -0.002 0.000 0.208 244 Q C 1.662 177.671 176.000 0.014 0.000 0.958 244 Q CA 1.008 56.814 55.803 0.005 0.000 0.932 244 Q CB -0.382 28.356 28.738 0.001 0.000 1.007 244 Q HN 0.451 nan 8.270 nan 0.000 0.508 245 G N -0.656 108.155 108.800 0.018 0.000 2.143 245 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.249 245 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.249 245 G C 0.944 175.868 174.900 0.039 0.000 0.981 245 G CA 0.735 45.853 45.100 0.029 0.000 0.665 245 G HN 1.007 nan 8.290 nan 0.000 0.528 246 L N 0.422 121.663 121.223 0.030 0.000 2.046 246 L HA 0.191 4.530 4.340 -0.002 0.000 0.208 246 L C 2.723 179.627 176.870 0.057 0.000 1.077 246 L CA 2.511 57.370 54.840 0.030 0.000 0.747 246 L CB -0.381 41.678 42.059 0.000 0.000 0.896 246 L HN 0.393 nan 8.230 nan 0.000 0.432 247 L N -0.584 120.688 121.223 0.081 0.000 2.042 247 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 247 L C 2.290 179.281 176.870 0.201 0.000 1.076 247 L CA 1.435 56.377 54.840 0.170 0.000 0.749 247 L CB -1.021 41.163 42.059 0.208 0.000 0.893 247 L HN 0.325 nan 8.230 nan 0.000 0.432 248 D N 0.170 120.648 120.400 0.130 0.000 2.117 248 D HA -0.191 4.449 4.640 -0.002 0.000 0.197 248 D C 2.131 178.513 176.300 0.136 0.000 0.987 248 D CA 1.173 55.242 54.000 0.114 0.000 0.829 248 D CB 0.001 40.844 40.800 0.070 0.000 0.961 248 D HN 0.239 nan 8.370 nan 0.000 0.460 249 K N 0.124 120.593 120.400 0.115 0.000 2.063 249 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 249 K C 2.037 178.734 176.600 0.162 0.000 1.048 249 K CA 0.677 57.030 56.287 0.110 0.000 0.928 249 K CB -0.040 32.504 32.500 0.073 0.000 0.713 249 K HN -0.057 nan 8.250 nan 0.000 0.442 250 L N 1.327 122.668 121.223 0.197 0.000 2.056 250 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 250 L C 2.226 179.450 176.870 0.591 0.000 1.078 250 L CA 1.712 56.739 54.840 0.312 0.000 0.749 250 L CB -0.694 41.383 42.059 0.030 0.000 0.901 250 L HN 0.128 nan 8.230 nan 0.000 0.433 251 K N -0.466 120.236 120.400 0.504 0.000 2.026 251 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 251 K C 1.932 178.756 176.600 0.373 0.000 1.048 251 K CA 1.396 57.871 56.287 0.314 0.000 0.929 251 K CB -0.022 32.451 32.500 -0.045 0.000 0.713 251 K HN 0.243 nan 8.250 nan 0.000 0.439 252 N N 1.004 119.897 118.700 0.322 0.000 2.104 252 N HA -0.207 4.532 4.740 -0.002 0.000 0.190 252 N C 1.514 177.183 175.510 0.265 0.000 1.024 252 N CA 1.333 54.591 53.050 0.345 0.000 0.853 252 N CB -0.202 38.423 38.487 0.230 0.000 1.008 252 N HN 0.312 nan 8.380 nan 0.000 0.424 253 K N -0.431 120.076 120.400 0.179 0.000 2.057 253 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 253 K C 1.410 177.938 176.600 -0.122 0.000 1.049 253 K CA 1.247 57.499 56.287 -0.058 0.000 0.931 253 K CB -0.128 32.240 32.500 -0.220 0.000 0.714 253 K HN 0.209 nan 8.250 nan 0.000 0.440 254 W N -1.271 120.212 121.300 0.304 0.000 2.996 254 W HA 0.134 4.793 4.660 -0.001 0.000 0.270 254 W C 1.749 178.342 176.519 0.122 0.000 1.280 254 W CA -0.730 56.742 57.345 0.211 0.000 1.549 254 W CB 0.221 29.805 29.460 0.207 0.000 1.079 254 W HN 0.162 nan 8.180 nan 0.000 0.629 255 W N -2.213 119.121 121.300 0.057 0.000 2.780 255 W HA -0.005 4.654 4.660 -0.002 0.000 0.272 255 W C 1.360 177.672 176.519 -0.344 0.000 1.116 255 W CA 0.729 57.922 57.345 -0.253 0.000 1.600 255 W CB -0.505 28.438 29.460 -0.862 0.000 1.086 255 W HN -0.133 nan 8.180 nan 0.000 0.584 256 Y N 0.217 120.735 120.300 0.363 0.000 2.539 256 Y HA 0.028 4.577 4.550 -0.002 0.000 0.284 256 Y C 2.020 177.988 175.900 0.113 0.000 1.134 256 Y CA 0.211 58.431 58.100 0.201 0.000 1.251 256 Y CB -1.089 37.472 38.460 0.169 0.000 1.260 256 Y HN -0.256 nan 8.280 nan 0.000 0.528 257 D N 0.883 121.417 120.400 0.222 0.000 2.190 257 D HA -0.167 4.472 4.640 -0.002 0.000 0.200 257 D C 1.566 177.903 176.300 0.061 0.000 0.992 257 D CA 1.468 55.529 54.000 0.103 0.000 0.854 257 D CB -0.120 40.700 40.800 0.033 0.000 0.936 257 D HN 0.321 nan 8.370 nan 0.000 0.462 258 K N 0.312 120.747 120.400 0.058 0.000 2.365 258 K HA 0.095 4.414 4.320 -0.002 0.000 0.197 258 K C 1.135 177.756 176.600 0.035 0.000 1.042 258 K CA 0.108 56.414 56.287 0.031 0.000 0.987 258 K CB 0.083 32.608 32.500 0.041 0.000 0.779 258 K HN 0.038 nan 8.250 nan 0.000 0.484 259 G N 1.822 110.661 108.800 0.066 0.000 2.241 259 G HA2 -0.198 3.762 3.960 -0.002 0.000 0.235 259 G HA3 -0.198 3.762 3.960 -0.002 0.000 0.235 259 G C -0.096 174.818 174.900 0.024 0.000 1.127 259 G CA 0.160 45.291 45.100 0.051 0.000 0.867 259 G HN 0.363 nan 8.290 nan 0.000 0.473 260 E N 0.466 120.663 120.200 -0.005 0.000 2.538 260 E HA 0.167 4.516 4.350 -0.002 0.000 0.207 260 E C 0.286 176.887 176.600 0.002 0.000 1.002 260 E CA -0.305 56.092 56.400 -0.005 0.000 0.952 260 E CB 0.480 30.167 29.700 -0.022 0.000 1.031 260 E HN 0.465 nan 8.360 nan 0.000 0.476 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568