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 3htq_1_A DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDNHNGK LcKLNGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKA SSWPNHETKG VTAAcSYFGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPTTSEQQTL YQNTDAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTKcQT PHGAINSTLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PSI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 T N -0.989 113.563 114.554 -0.002 0.000 2.903 6 T HA 0.832 5.183 4.350 0.002 0.000 0.299 6 T C -0.647 174.052 174.700 -0.002 0.000 1.093 6 T CA -0.821 61.278 62.100 -0.002 0.000 1.002 6 T CB 1.892 70.757 68.868 -0.004 0.000 1.127 6 T HN 0.359 nan 8.240 nan 0.000 0.488 7 I N 1.203 121.773 120.570 -0.001 0.000 2.582 7 I HA 0.677 4.848 4.170 0.002 0.000 0.292 7 I C -1.267 174.850 176.117 -0.000 0.000 1.066 7 I CA -0.692 60.608 61.300 -0.000 0.000 1.053 7 I CB 1.183 39.184 38.000 0.002 0.000 1.241 7 I HN 0.967 nan 8.210 nan 0.000 0.421 8 C N 7.438 126.737 119.300 -0.003 0.000 2.563 8 C HA 0.566 5.027 4.460 0.002 0.000 0.314 8 C C -0.359 174.631 174.990 0.001 0.000 1.199 8 C CA -0.838 58.178 59.018 -0.003 0.000 1.564 8 C CB 1.383 29.114 27.740 -0.015 0.000 2.173 8 C HN 0.543 nan 8.230 nan 0.000 0.485 9 I N 2.881 123.458 120.570 0.011 0.000 2.359 9 I HA 0.721 4.892 4.170 0.002 0.000 0.294 9 I C 0.306 176.439 176.117 0.028 0.000 0.987 9 I CA 0.696 62.010 61.300 0.025 0.000 1.225 9 I CB 0.921 38.943 38.000 0.037 0.000 1.366 9 I HN 0.939 nan 8.210 nan 0.000 0.466 10 G N 6.776 115.592 108.800 0.025 0.000 2.870 10 G HA2 0.603 4.564 3.960 0.002 0.000 0.299 10 G HA3 0.603 4.564 3.960 0.002 0.000 0.299 10 G C -1.956 172.995 174.900 0.084 0.000 1.324 10 G CA -0.501 44.590 45.100 -0.015 0.000 0.808 10 G HN 0.602 nan 8.290 nan 0.000 0.535 11 Y N -1.992 118.328 120.300 0.035 0.000 2.553 11 Y HA 0.758 5.309 4.550 0.002 0.000 0.347 11 Y C -0.079 175.867 175.900 0.076 0.000 1.019 11 Y CA -1.532 56.604 58.100 0.061 0.000 1.032 11 Y CB 0.785 39.276 38.460 0.051 0.000 1.284 11 Y HN 0.814 nan 8.280 nan 0.000 0.466 12 H N 1.411 120.599 119.070 0.197 0.000 2.913 12 H HA 0.556 5.113 4.556 0.002 0.000 0.365 12 H C -0.866 174.541 175.328 0.130 0.000 1.155 12 H CA 0.874 56.994 56.048 0.121 0.000 1.417 12 H CB 0.576 30.420 29.762 0.136 0.000 1.386 12 H HN 1.057 nan 8.280 nan 0.000 0.614 13 A N 3.541 125.889 122.820 -0.787 0.000 2.594 13 A HA 0.497 4.818 4.320 0.002 0.000 0.296 13 A C -1.225 175.977 177.584 -0.636 0.000 1.061 13 A CA -0.385 51.359 52.037 -0.487 0.000 0.689 13 A CB 1.326 20.192 19.000 -0.222 0.000 1.280 13 A HN 1.018 nan 8.150 nan 0.000 0.406 14 N N -0.382 118.127 118.700 -0.318 0.000 3.439 14 N HA 0.325 5.066 4.740 0.002 0.000 0.313 14 N C -0.242 175.215 175.510 -0.088 0.000 1.598 14 N CA -0.192 52.758 53.050 -0.168 0.000 0.830 14 N CB 0.122 38.586 38.487 -0.039 0.000 1.849 14 N HN 0.377 nan 8.380 nan 0.000 0.598 15 N N -1.233 117.442 118.700 -0.042 0.000 2.383 15 N HA 0.072 4.813 4.740 0.002 0.000 0.192 15 N C -0.299 175.196 175.510 -0.024 0.000 1.141 15 N CA -0.182 52.851 53.050 -0.028 0.000 0.851 15 N CB -0.304 38.177 38.487 -0.011 0.000 0.976 15 N HN 0.487 nan 8.380 nan 0.000 0.465 16 S N 0.167 115.845 115.700 -0.037 0.000 2.568 16 S HA 0.162 4.633 4.470 0.002 0.000 0.282 16 S C 0.843 175.426 174.600 -0.029 0.000 1.338 16 S CA 0.197 58.377 58.200 -0.034 0.000 1.045 16 S CB 0.311 63.470 63.200 -0.068 0.000 0.873 16 S HN 0.524 nan 8.310 nan 0.000 0.516 17 T N 0.307 114.851 114.554 -0.017 0.000 3.111 17 T HA 0.242 4.593 4.350 0.002 0.000 0.284 17 T C -0.513 174.182 174.700 -0.009 0.000 0.983 17 T CA -0.622 61.470 62.100 -0.013 0.000 0.900 17 T CB -0.186 68.677 68.868 -0.009 0.000 1.132 17 T HN 0.502 nan 8.240 nan 0.000 0.531 18 D N 3.924 124.320 120.400 -0.008 0.000 2.472 18 D HA 0.332 4.973 4.640 0.002 0.000 0.237 18 D C 0.503 176.800 176.300 -0.005 0.000 1.141 18 D CA 0.647 54.647 54.000 -0.001 0.000 0.875 18 D CB 0.910 41.714 40.800 0.007 0.000 1.192 18 D HN 0.512 nan 8.370 nan 0.000 0.450 19 T N -2.094 112.458 114.554 -0.003 0.000 2.886 19 T HA 0.636 4.987 4.350 0.002 0.000 0.292 19 T C -0.114 174.583 174.700 -0.004 0.000 1.012 19 T CA -0.957 61.140 62.100 -0.006 0.000 0.982 19 T CB 1.237 70.100 68.868 -0.008 0.000 1.018 19 T HN 0.241 nan 8.240 nan 0.000 0.451 20 V N -0.838 119.073 119.914 -0.005 0.000 3.113 20 V HA 0.895 5.016 4.120 0.002 0.000 0.316 20 V C -1.273 174.815 176.094 -0.011 0.000 1.125 20 V CA -1.069 61.227 62.300 -0.006 0.000 1.026 20 V CB 1.803 33.625 31.823 -0.002 0.000 1.080 20 V HN 0.884 nan 8.190 nan 0.000 0.444 21 D N 0.805 121.197 120.400 -0.015 0.000 2.248 21 D HA 0.741 5.382 4.640 0.002 0.000 0.246 21 D C -0.096 176.193 176.300 -0.018 0.000 1.027 21 D CA 0.048 54.037 54.000 -0.018 0.000 0.853 21 D CB 2.038 42.825 40.800 -0.023 0.000 1.243 21 D HN 1.143 nan 8.370 nan 0.000 0.462 22 T N -2.709 111.835 114.554 -0.018 0.000 2.916 22 T HA 0.348 4.699 4.350 0.002 0.000 0.292 22 T C 1.111 175.799 174.700 -0.019 0.000 1.064 22 T CA -0.812 61.278 62.100 -0.018 0.000 1.011 22 T CB 0.971 69.829 68.868 -0.016 0.000 1.152 22 T HN 0.007 nan 8.240 nan 0.000 0.510 23 V N 1.085 120.988 119.914 -0.018 0.000 2.453 23 V HA -0.113 4.008 4.120 0.002 0.000 0.252 23 V C 2.236 178.321 176.094 -0.016 0.000 1.068 23 V CA 1.683 63.972 62.300 -0.018 0.000 1.070 23 V CB -1.269 30.544 31.823 -0.016 0.000 0.664 23 V HN 0.771 nan 8.190 nan 0.000 0.461 24 L N -1.624 119.590 121.223 -0.015 0.000 2.408 24 L HA 0.308 4.649 4.340 0.002 0.000 0.215 24 L C 0.834 177.695 176.870 -0.014 0.000 1.081 24 L CA 0.495 55.327 54.840 -0.014 0.000 0.840 24 L CB 0.160 42.211 42.059 -0.014 0.000 1.002 24 L HN 0.305 nan 8.230 nan 0.000 0.468 25 E N 0.055 120.246 120.200 -0.015 0.000 2.340 25 E HA 0.401 4.752 4.350 0.002 0.000 0.273 25 E C -1.028 175.563 176.600 -0.015 0.000 0.891 25 E CA -0.648 55.744 56.400 -0.015 0.000 0.757 25 E CB 2.621 32.313 29.700 -0.014 0.000 1.231 25 E HN -0.026 nan 8.360 nan 0.000 0.439 26 K N 1.700 122.091 120.400 -0.014 0.000 2.138 26 K HA 0.324 4.645 4.320 0.002 0.000 0.263 26 K C -0.750 175.842 176.600 -0.013 0.000 0.965 26 K CA -0.737 55.541 56.287 -0.015 0.000 0.868 26 K CB 0.917 33.408 32.500 -0.015 0.000 1.083 26 K HN 0.470 nan 8.250 nan 0.000 0.443 27 N N -0.128 118.564 118.700 -0.013 0.000 2.727 27 N HA -0.160 4.581 4.740 0.002 0.000 0.251 27 N C -1.128 174.375 175.510 -0.011 0.000 1.040 27 N CA 0.317 53.360 53.050 -0.012 0.000 0.712 27 N CB -1.347 37.134 38.487 -0.011 0.000 0.912 27 N HN 0.187 nan 8.380 nan 0.000 0.545 28 V N 0.529 120.436 119.914 -0.012 0.000 2.408 28 V HA 0.160 4.281 4.120 0.002 0.000 0.267 28 V C 1.000 177.086 176.094 -0.012 0.000 1.047 28 V CA -0.238 62.054 62.300 -0.013 0.000 0.937 28 V CB 1.266 33.080 31.823 -0.015 0.000 0.999 28 V HN 0.328 nan 8.190 nan 0.000 0.472 29 T N 5.429 119.976 114.554 -0.013 0.000 2.834 29 T HA 0.315 4.666 4.350 0.002 0.000 0.298 29 T C -0.170 174.519 174.700 -0.019 0.000 0.966 29 T CA 0.330 62.421 62.100 -0.015 0.000 1.141 29 T CB 1.050 69.909 68.868 -0.015 0.000 0.905 29 T HN 0.442 nan 8.240 nan 0.000 0.535 30 V N 3.899 123.799 119.914 -0.022 0.000 2.914 30 V HA 0.418 4.539 4.120 0.002 0.000 0.314 30 V C 1.558 177.613 176.094 -0.065 0.000 1.084 30 V CA -0.214 62.069 62.300 -0.028 0.000 0.963 30 V CB 2.246 34.063 31.823 -0.009 0.000 1.025 30 V HN 1.073 nan 8.190 nan 0.000 0.432 31 T N 1.340 115.826 114.554 -0.114 0.000 2.821 31 T HA 0.003 4.354 4.350 0.002 0.000 0.267 31 T C 0.530 174.896 174.700 -0.558 0.000 1.046 31 T CA 1.174 63.079 62.100 -0.326 0.000 1.139 31 T CB -0.265 68.384 68.868 -0.366 0.000 0.871 31 T HN 0.731 nan 8.240 nan 0.000 0.454 32 H N 0.703 119.808 119.070 0.059 0.000 2.966 32 H HA 0.604 5.161 4.556 0.002 0.000 0.347 32 H C -0.711 174.633 175.328 0.026 0.000 1.048 32 H CA -0.714 55.358 56.048 0.039 0.000 1.295 32 H CB 1.966 31.746 29.762 0.031 0.000 1.744 32 H HN 0.454 nan 8.280 nan 0.000 0.513 33 S N 1.413 117.191 115.700 0.129 0.000 2.740 33 S HA 0.812 5.284 4.470 0.002 0.000 0.300 33 S C -0.741 173.899 174.600 0.066 0.000 1.147 33 S CA -0.782 57.465 58.200 0.078 0.000 0.871 33 S CB 2.406 65.634 63.200 0.047 0.000 1.173 33 S HN 0.258 nan 8.310 nan 0.000 0.510 34 V N 0.979 120.922 119.914 0.049 0.000 2.888 34 V HA 0.500 4.621 4.120 0.002 0.000 0.309 34 V C -0.905 175.213 176.094 0.040 0.000 1.114 34 V CA -0.815 61.510 62.300 0.041 0.000 0.940 34 V CB 1.957 33.801 31.823 0.036 0.000 1.021 34 V HN 1.015 nan 8.190 nan 0.000 0.426 35 N N 3.113 121.837 118.700 0.039 0.000 2.438 35 N HA 0.479 5.220 4.740 0.002 0.000 0.282 35 N C 0.233 175.778 175.510 0.059 0.000 1.037 35 N CA -0.562 52.514 53.050 0.044 0.000 0.942 35 N CB 1.222 39.732 38.487 0.038 0.000 1.136 35 N HN 0.637 nan 8.380 nan 0.000 0.481 36 L N 2.945 124.220 121.223 0.087 0.000 2.693 36 L HA 0.269 4.610 4.340 0.002 0.000 0.235 36 L C -0.380 176.604 176.870 0.191 0.000 1.127 36 L CA -0.054 54.870 54.840 0.139 0.000 0.914 36 L CB 0.245 42.431 42.059 0.211 0.000 1.193 36 L HN 0.468 nan 8.230 nan 0.000 0.502 37 L N 0.204 121.504 121.223 0.130 0.000 2.341 37 L HA 0.454 4.795 4.340 0.002 0.000 0.278 37 L C -0.243 176.678 176.870 0.086 0.000 1.005 37 L CA -0.081 54.834 54.840 0.126 0.000 0.818 37 L CB 1.428 43.532 42.059 0.075 0.000 1.259 37 L HN -0.158 nan 8.230 nan 0.000 0.418 38 E N 2.709 122.964 120.200 0.091 0.000 2.146 38 E HA 0.275 4.627 4.350 0.002 0.000 0.282 38 E C -0.866 175.787 176.600 0.089 0.000 0.989 38 E CA -0.036 56.411 56.400 0.078 0.000 0.799 38 E CB 1.398 31.143 29.700 0.076 0.000 1.088 38 E HN 0.672 nan 8.360 nan 0.000 0.397 39 D N 1.437 121.884 120.400 0.077 0.000 2.636 39 D HA 0.132 4.773 4.640 0.002 0.000 0.270 39 D C -0.107 176.238 176.300 0.076 0.000 1.430 39 D CA -0.384 53.670 54.000 0.090 0.000 0.796 39 D CB 0.183 41.021 40.800 0.064 0.000 1.117 39 D HN 0.051 nan 8.370 nan 0.000 0.480 40 N N 0.741 119.478 118.700 0.062 0.000 2.531 40 N HA 0.600 5.341 4.740 0.002 0.000 0.290 40 N C -0.848 174.706 175.510 0.072 0.000 1.257 40 N CA -0.402 52.639 53.050 -0.015 0.000 0.863 40 N CB 1.507 39.982 38.487 -0.020 0.000 1.320 40 N HN 0.341 nan 8.380 nan 0.000 0.538 41 H N -3.296 115.807 119.070 0.055 0.000 3.136 41 H HA 0.122 4.679 4.556 0.002 0.000 0.313 41 H C -0.712 174.645 175.328 0.049 0.000 1.103 41 H CA -0.868 55.214 56.048 0.056 0.000 1.437 41 H CB -0.557 29.253 29.762 0.081 0.000 2.063 41 H HN 0.619 nan 8.280 nan 0.000 0.495 42 N N 1.793 120.607 118.700 0.191 0.000 2.666 42 N HA -0.008 4.733 4.740 0.002 0.000 0.194 42 N C 1.093 176.730 175.510 0.212 0.000 1.220 42 N CA 0.173 53.306 53.050 0.138 0.000 0.928 42 N CB -0.094 38.452 38.487 0.099 0.000 0.997 42 N HN 1.091 nan 8.380 nan 0.000 0.447 43 G N 0.573 109.649 108.800 0.459 0.000 2.361 43 G HA2 -0.333 3.628 3.960 0.002 0.000 0.294 43 G HA3 -0.333 3.628 3.960 0.002 0.000 0.294 43 G C -0.436 174.566 174.900 0.171 0.000 1.004 43 G CA 0.593 45.898 45.100 0.341 0.000 0.870 43 G HN 0.557 nan 8.290 nan 0.000 0.510 44 K N -0.897 119.593 120.400 0.151 0.000 2.426 44 K HA 0.596 4.917 4.320 0.002 0.000 0.251 44 K C 0.023 176.671 176.600 0.081 0.000 0.941 44 K CA -1.057 55.309 56.287 0.131 0.000 0.808 44 K CB 1.947 34.578 32.500 0.219 0.000 1.265 44 K HN 0.070 nan 8.250 nan 0.000 0.432 45 L N 2.879 124.130 121.223 0.048 0.000 2.283 45 L HA 0.300 4.641 4.340 0.002 0.000 0.287 45 L C -0.222 176.708 176.870 0.099 0.000 1.073 45 L CA -0.692 54.192 54.840 0.075 0.000 0.822 45 L CB 0.234 42.329 42.059 0.060 0.000 1.186 45 L HN 0.643 nan 8.230 nan 0.000 0.436 46 c N 1.961 120.641 118.600 0.134 0.000 2.484 46 c HA 0.408 4.979 4.570 0.002 0.000 0.409 46 c C 0.621 174.814 174.090 0.173 0.000 1.434 46 c CA -1.115 55.289 56.329 0.126 0.000 1.913 46 c CB 1.402 43.970 42.510 0.097 0.000 2.028 46 c HN 0.652 nan 8.230 nan 0.000 0.516 47 K N 1.220 121.689 120.400 0.116 0.000 2.270 47 K HA 0.349 4.670 4.320 0.002 0.000 0.276 47 K C -0.812 175.873 176.600 0.141 0.000 1.023 47 K CA -0.251 56.102 56.287 0.110 0.000 0.955 47 K CB 0.460 32.993 32.500 0.056 0.000 0.975 47 K HN 0.370 nan 8.250 nan 0.000 0.471 48 L N 4.151 125.481 121.223 0.180 0.000 2.283 48 L HA 0.182 4.523 4.340 0.002 0.000 0.281 48 L C -0.687 176.227 176.870 0.072 0.000 1.033 48 L CA 0.332 55.251 54.840 0.132 0.000 0.848 48 L CB -0.711 41.468 42.059 0.201 0.000 1.226 48 L HN 0.824 nan 8.230 nan 0.000 0.429 49 N N 3.751 122.476 118.700 0.041 0.000 2.815 49 N HA -0.184 4.557 4.740 0.002 0.000 0.248 49 N C 0.898 176.421 175.510 0.020 0.000 1.110 49 N CA 0.530 53.593 53.050 0.022 0.000 0.699 49 N CB -0.977 37.518 38.487 0.014 0.000 1.040 49 N HN 1.055 nan 8.380 nan 0.000 0.555 50 G N -0.599 108.217 108.800 0.026 0.000 2.162 50 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 50 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 50 G C 0.035 174.945 174.900 0.016 0.000 0.976 50 G CA 0.556 45.667 45.100 0.020 0.000 0.655 50 G HN 0.495 nan 8.290 nan 0.000 0.533 51 I N 1.193 121.777 120.570 0.023 0.000 2.411 51 I HA 0.597 4.768 4.170 0.002 0.000 0.284 51 I C 0.877 176.997 176.117 0.006 0.000 1.012 51 I CA -0.665 60.640 61.300 0.008 0.000 1.119 51 I CB 1.570 39.566 38.000 -0.006 0.000 1.261 51 I HN 0.268 nan 8.210 nan 0.000 0.448 52 A N 9.311 132.122 122.820 -0.016 0.000 2.492 52 A HA 0.392 4.713 4.320 0.002 0.000 0.236 52 A C -2.263 175.231 177.584 -0.150 0.000 1.078 52 A CA -0.410 51.590 52.037 -0.061 0.000 0.773 52 A CB -0.420 18.544 19.000 -0.059 0.000 1.023 52 A HN 0.480 nan 8.150 nan 0.000 0.504 53 P HA 0.445 nan 4.420 nan 0.000 0.301 53 P C -1.096 175.952 177.300 -0.420 0.000 1.309 53 P CA -0.535 62.182 63.100 -0.637 0.000 0.782 53 P CB 0.817 31.698 31.700 -1.366 0.000 1.282 54 L N 0.452 121.350 121.223 -0.541 0.000 2.298 54 L HA 0.361 4.702 4.340 0.002 0.000 0.284 54 L C -0.161 176.340 176.870 -0.614 0.000 1.013 54 L CA -0.264 54.186 54.840 -0.650 0.000 0.824 54 L CB 0.644 41.984 42.059 -1.198 0.000 1.221 54 L HN 0.235 nan 8.230 nan 0.000 0.418 55 Q N 4.579 124.093 119.800 -0.477 0.000 2.261 55 Q HA 0.375 4.716 4.340 0.002 0.000 0.252 55 Q C 0.260 176.009 176.000 -0.420 0.000 0.915 55 Q CA -0.206 55.369 55.803 -0.381 0.000 0.915 55 Q CB 2.017 30.593 28.738 -0.270 0.000 1.204 55 Q HN 0.770 nan 8.270 nan 0.000 0.421 56 L N 1.135 122.144 121.223 -0.357 0.000 2.609 56 L HA 0.236 4.577 4.340 0.002 0.000 0.230 56 L C 1.294 178.046 176.870 -0.198 0.000 1.064 56 L CA 0.422 55.068 54.840 -0.324 0.000 0.873 56 L CB -0.240 41.631 42.059 -0.313 0.000 1.139 56 L HN 1.023 nan 8.230 nan 0.000 0.490 57 G N 2.678 111.378 108.800 -0.167 0.000 2.634 57 G HA2 -0.458 3.503 3.960 0.002 0.000 0.318 57 G HA3 -0.458 3.503 3.960 0.002 0.000 0.318 57 G C 1.000 175.849 174.900 -0.086 0.000 1.207 57 G CA 0.920 45.951 45.100 -0.115 0.000 0.987 57 G HN 0.443 nan 8.290 nan 0.000 0.547 58 K N 0.128 120.487 120.400 -0.068 0.000 2.147 58 K HA 0.081 4.402 4.320 0.002 0.000 0.205 58 K C 1.381 177.955 176.600 -0.043 0.000 1.049 58 K CA 1.434 57.694 56.287 -0.047 0.000 0.936 58 K CB -0.452 32.027 32.500 -0.036 0.000 0.722 58 K HN 0.454 nan 8.250 nan 0.000 0.446 59 c N 2.760 121.328 118.600 -0.054 0.000 2.459 59 c HA 0.267 4.838 4.570 0.002 0.000 0.374 59 c C 0.429 174.493 174.090 -0.044 0.000 1.241 59 c CA -1.109 55.200 56.329 -0.034 0.000 2.352 59 c CB 0.449 42.949 42.510 -0.017 0.000 2.490 59 c HN 0.627 nan 8.230 nan 0.000 0.583 60 N N 0.555 119.250 118.700 -0.008 0.000 2.592 60 N HA 0.271 5.012 4.740 0.002 0.000 0.292 60 N C 0.652 176.192 175.510 0.051 0.000 1.260 60 N CA -0.545 52.503 53.050 -0.003 0.000 0.910 60 N CB 0.602 39.099 38.487 0.016 0.000 1.257 60 N HN 0.264 nan 8.380 nan 0.000 0.569 61 V N 0.673 120.624 119.914 0.060 0.000 2.252 61 V HA -0.265 3.856 4.120 0.002 0.000 0.249 61 V C 2.648 178.813 176.094 0.118 0.000 1.056 61 V CA 2.876 65.249 62.300 0.122 0.000 1.022 61 V CB -1.493 30.309 31.823 -0.035 0.000 0.641 61 V HN 0.858 nan 8.190 nan 0.000 0.445 62 A N 0.364 123.243 122.820 0.099 0.000 1.908 62 A HA -0.133 4.188 4.320 0.002 0.000 0.218 62 A C 2.434 180.010 177.584 -0.013 0.000 1.181 62 A CA 2.141 54.153 52.037 -0.041 0.000 0.627 62 A CB -1.334 17.472 19.000 -0.324 0.000 0.818 62 A HN 0.557 nan 8.150 nan 0.000 0.445 63 G N -1.305 107.502 108.800 0.012 0.000 2.446 63 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 63 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 63 G C 1.366 176.316 174.900 0.083 0.000 1.168 63 G CA 1.253 46.376 45.100 0.040 0.000 0.771 63 G HN 0.735 nan 8.290 nan 0.000 0.551 64 W N 1.479 122.726 121.300 -0.089 0.000 2.332 64 W HA -0.045 4.616 4.660 0.002 0.000 0.321 64 W C 2.289 178.774 176.519 -0.057 0.000 1.219 64 W CA 1.531 58.810 57.345 -0.110 0.000 1.277 64 W CB -0.775 28.560 29.460 -0.208 0.000 1.161 64 W HN 0.131 nan 8.180 nan 0.000 0.476 65 L N 0.246 121.155 121.223 -0.523 0.000 2.046 65 L HA -0.233 4.108 4.340 0.002 0.000 0.208 65 L C 2.655 179.437 176.870 -0.146 0.000 1.077 65 L CA 1.358 55.836 54.840 -0.603 0.000 0.747 65 L CB -1.073 40.692 42.059 -0.491 0.000 0.896 65 L HN 0.087 nan 8.230 nan 0.000 0.432 66 L N -0.361 120.772 121.223 -0.149 0.000 2.141 66 L HA -0.033 4.308 4.340 0.002 0.000 0.209 66 L C 1.188 177.999 176.870 -0.099 0.000 1.094 66 L CA 0.904 55.589 54.840 -0.259 0.000 0.763 66 L CB -0.535 41.104 42.059 -0.700 0.000 0.908 66 L HN 0.567 nan 8.230 nan 0.000 0.437 67 G N 0.874 109.676 108.800 0.004 0.000 2.288 67 G HA2 -0.226 3.735 3.960 0.002 0.000 0.205 67 G HA3 -0.226 3.735 3.960 0.002 0.000 0.205 67 G C -0.091 174.885 174.900 0.127 0.000 1.071 67 G CA -0.255 44.882 45.100 0.061 0.000 0.788 67 G HN 0.339 nan 8.290 nan 0.000 0.491 68 N N 0.554 119.337 118.700 0.139 0.000 2.454 68 N HA 0.182 4.923 4.740 0.002 0.000 0.260 68 N C -0.944 174.544 175.510 -0.036 0.000 1.218 68 N CA -1.053 52.049 53.050 0.086 0.000 0.904 68 N CB 1.179 39.713 38.487 0.078 0.000 1.065 68 N HN 0.036 nan 8.380 nan 0.000 0.462 69 P HA -0.066 nan 4.420 nan 0.000 0.231 69 P C 0.122 177.316 177.300 -0.177 0.000 1.154 69 P CA 1.008 63.966 63.100 -0.236 0.000 0.762 69 P CB 0.259 31.837 31.700 -0.202 0.000 0.790 70 E N -2.355 117.796 120.200 -0.082 0.000 2.489 70 E HA 0.096 4.447 4.350 0.002 0.000 0.204 70 E C 0.408 176.984 176.600 -0.040 0.000 1.006 70 E CA 0.297 56.664 56.400 -0.053 0.000 0.936 70 E CB 0.022 29.701 29.700 -0.035 0.000 1.002 70 E HN 0.279 nan 8.360 nan 0.000 0.488 71 c N 1.425 120.008 118.600 -0.030 0.000 2.563 71 c HA 0.243 4.814 4.570 0.002 0.000 0.307 71 c C 1.292 175.382 174.090 -0.001 0.000 1.371 71 c CA -0.862 55.468 56.329 0.001 0.000 1.772 71 c CB -1.131 41.418 42.510 0.065 0.000 2.283 71 c HN 0.193 nan 8.230 nan 0.000 0.570 72 D N 1.441 121.816 120.400 -0.042 0.000 2.221 72 D HA -0.128 4.513 4.640 0.002 0.000 0.204 72 D C 1.865 178.159 176.300 -0.010 0.000 0.982 72 D CA 0.782 54.754 54.000 -0.047 0.000 0.857 72 D CB -0.033 40.729 40.800 -0.064 0.000 0.934 72 D HN 0.364 nan 8.370 nan 0.000 0.475 73 L N -0.070 121.148 121.223 -0.009 0.000 2.291 73 L HA 0.054 4.396 4.340 0.002 0.000 0.214 73 L C 1.299 178.156 176.870 -0.023 0.000 1.120 73 L CA 1.176 56.008 54.840 -0.013 0.000 0.799 73 L CB -0.041 42.002 42.059 -0.027 0.000 0.925 73 L HN 0.062 nan 8.230 nan 0.000 0.446 74 L N -1.246 119.969 121.223 -0.012 0.000 2.611 74 L HA 0.054 4.395 4.340 0.002 0.000 0.229 74 L C 1.529 178.496 176.870 0.162 0.000 1.137 74 L CA -0.116 54.712 54.840 -0.021 0.000 0.901 74 L CB -0.300 41.692 42.059 -0.111 0.000 1.098 74 L HN 0.189 nan 8.230 nan 0.000 0.456 75 L N -0.115 121.182 121.223 0.124 0.000 2.610 75 L HA -0.034 4.307 4.340 0.002 0.000 0.232 75 L C 2.059 179.023 176.870 0.158 0.000 1.149 75 L CA 1.059 55.983 54.840 0.139 0.000 0.872 75 L CB -0.576 41.487 42.059 0.006 0.000 0.992 75 L HN 0.421 nan 8.230 nan 0.000 0.447 76 T N -4.163 110.476 114.554 0.143 0.000 3.044 76 T HA 0.351 4.702 4.350 0.002 0.000 0.260 76 T C 0.935 175.751 174.700 0.194 0.000 1.019 76 T CA 0.161 62.349 62.100 0.146 0.000 0.921 76 T CB 0.173 69.090 68.868 0.081 0.000 1.053 76 T HN 0.125 nan 8.240 nan 0.000 0.533 77 A N 2.222 125.157 122.820 0.191 0.000 2.622 77 A HA 0.324 4.645 4.320 0.002 0.000 0.235 77 A C 0.423 178.220 177.584 0.354 0.000 1.013 77 A CA 0.320 52.439 52.037 0.137 0.000 0.765 77 A CB -0.381 18.601 19.000 -0.029 0.000 0.921 77 A HN 0.624 nan 8.150 nan 0.000 0.506 78 N N 0.217 119.096 118.700 0.299 0.000 2.745 78 N HA 0.472 5.213 4.740 0.002 0.000 0.256 78 N C 0.169 175.844 175.510 0.276 0.000 1.268 78 N CA 0.568 53.834 53.050 0.359 0.000 0.887 78 N CB 1.634 40.266 38.487 0.240 0.000 1.575 78 N HN 0.930 nan 8.380 nan 0.000 0.496 79 S N 0.266 116.053 115.700 0.146 0.000 4.156 79 S HA -0.249 4.222 4.470 0.002 0.000 0.621 79 S C -0.983 173.538 174.600 -0.130 0.000 1.870 79 S CA 1.538 59.727 58.200 -0.018 0.000 4.247 79 S CB -1.893 61.324 63.200 0.029 0.000 0.203 79 S HN 1.685 nan 8.310 nan 0.000 0.460 80 W N 1.625 122.838 121.300 -0.145 0.000 3.078 80 W HA -0.154 4.507 4.660 0.002 0.000 0.446 80 W C 0.380 176.802 176.519 -0.162 0.000 1.772 80 W CA 0.801 58.016 57.345 -0.217 0.000 0.459 80 W CB -1.574 27.693 29.460 -0.322 0.000 2.859 80 W HN 1.259 nan 8.180 nan 0.000 0.416 81 S N 2.444 118.160 115.700 0.028 0.000 2.497 81 S HA 0.341 4.812 4.470 0.002 0.000 0.218 81 S C 0.008 174.743 174.600 0.224 0.000 1.023 81 S CA 0.823 59.053 58.200 0.051 0.000 0.913 81 S CB 0.161 63.430 63.200 0.114 0.000 0.800 81 S HN 1.588 nan 8.310 nan 0.000 0.505 82 Y N -1.156 119.247 120.300 0.171 0.000 2.641 82 Y HA 0.725 5.276 4.550 0.002 0.000 0.333 82 Y C -1.637 174.284 175.900 0.034 0.000 1.174 82 Y CA -1.887 56.274 58.100 0.101 0.000 1.057 82 Y CB 0.472 38.930 38.460 -0.003 0.000 1.322 82 Y HN -0.023 nan 8.280 nan 0.000 0.457 83 I N 3.644 124.224 120.570 0.017 0.000 2.437 83 I HA 0.462 4.633 4.170 0.002 0.000 0.298 83 I C -0.507 175.524 176.117 -0.144 0.000 0.984 83 I CA -0.822 60.315 61.300 -0.273 0.000 1.214 83 I CB 1.581 39.378 38.000 -0.338 0.000 1.365 83 I HN 0.529 nan 8.210 nan 0.000 0.469 84 I N 5.351 125.762 120.570 -0.265 0.000 2.362 84 I HA 0.349 4.520 4.170 0.002 0.000 0.289 84 I C -0.181 175.826 176.117 -0.183 0.000 0.994 84 I CA -0.411 60.796 61.300 -0.155 0.000 1.158 84 I CB 1.294 39.196 38.000 -0.163 0.000 1.315 84 I HN 0.604 nan 8.210 nan 0.000 0.451 85 E N 3.756 123.880 120.200 -0.126 0.000 2.235 85 E HA 0.577 4.928 4.350 0.002 0.000 0.265 85 E C -0.825 175.723 176.600 -0.086 0.000 0.940 85 E CA -0.608 55.722 56.400 -0.117 0.000 0.819 85 E CB 2.414 32.054 29.700 -0.099 0.000 1.206 85 E HN 0.476 nan 8.360 nan 0.000 0.409 86 T N -0.056 114.452 114.554 -0.077 0.000 2.927 86 T HA 0.105 4.456 4.350 0.002 0.000 0.286 86 T C 0.892 175.567 174.700 -0.041 0.000 1.040 86 T CA -0.675 61.390 62.100 -0.058 0.000 1.010 86 T CB 1.268 70.099 68.868 -0.062 0.000 1.177 86 T HN 0.517 nan 8.240 nan 0.000 0.546 87 S N 0.591 116.273 115.700 -0.030 0.000 2.727 87 S HA 0.019 4.490 4.470 0.002 0.000 0.226 87 S C 0.681 175.269 174.600 -0.020 0.000 0.963 87 S CA 0.179 58.367 58.200 -0.020 0.000 0.950 87 S CB -0.366 62.826 63.200 -0.012 0.000 0.779 87 S HN 0.555 nan 8.310 nan 0.000 0.532 88 N N 0.662 119.345 118.700 -0.028 0.000 2.197 88 N HA 0.159 4.900 4.740 0.002 0.000 0.228 88 N C -0.785 174.706 175.510 -0.030 0.000 1.212 88 N CA -0.066 52.968 53.050 -0.026 0.000 0.883 88 N CB 0.949 39.419 38.487 -0.028 0.000 1.107 88 N HN 0.185 nan 8.380 nan 0.000 0.519 89 S N 1.125 116.804 115.700 -0.034 0.000 4.120 89 S HA 0.129 4.600 4.470 0.002 0.000 0.215 89 S C 0.958 175.546 174.600 -0.020 0.000 1.347 89 S CA -0.021 58.157 58.200 -0.036 0.000 0.889 89 S CB -0.110 63.063 63.200 -0.046 0.000 1.585 89 S HN 0.246 nan 8.310 nan 0.000 0.447 90 E N 0.938 121.129 120.200 -0.016 0.000 2.526 90 E HA 0.110 4.461 4.350 0.002 0.000 0.208 90 E C 0.129 176.725 176.600 -0.008 0.000 0.997 90 E CA -0.168 56.226 56.400 -0.010 0.000 0.961 90 E CB 0.350 30.045 29.700 -0.008 0.000 1.030 90 E HN 0.337 nan 8.360 nan 0.000 0.483 91 N N 1.203 119.897 118.700 -0.009 0.000 2.719 91 N HA 0.118 4.859 4.740 0.002 0.000 0.243 91 N C -0.395 175.119 175.510 0.006 0.000 1.104 91 N CA -0.025 53.023 53.050 -0.003 0.000 0.981 91 N CB 1.142 39.624 38.487 -0.008 0.000 1.290 91 N HN 0.156 nan 8.380 nan 0.000 0.513 92 G N 0.214 109.017 108.800 0.005 0.000 3.054 92 G HA2 0.009 3.970 3.960 0.002 0.000 0.201 92 G HA3 0.009 3.970 3.960 0.002 0.000 0.201 92 G C -0.225 174.690 174.900 0.026 0.000 1.694 92 G CA -0.170 44.928 45.100 -0.003 0.000 0.742 92 G HN 0.350 nan 8.290 nan 0.000 0.790 93 T N 0.629 115.164 114.554 -0.033 0.000 3.859 93 T HA 0.186 4.537 4.350 0.002 0.000 0.251 93 T C 1.753 176.543 174.700 0.150 0.000 1.079 93 T CA 0.319 62.429 62.100 0.016 0.000 1.151 93 T CB -0.664 68.122 68.868 -0.137 0.000 1.173 93 T HN 0.780 nan 8.240 nan 0.000 0.885 94 c N 0.577 119.263 118.600 0.142 0.000 2.397 94 c HA -0.051 4.520 4.570 0.002 0.000 0.286 94 c C 1.070 175.204 174.090 0.074 0.000 1.308 94 c CA -0.563 55.783 56.329 0.029 0.000 1.805 94 c CB -1.897 40.558 42.510 -0.093 0.000 1.952 94 c HN 0.793 nan 8.230 nan 0.000 0.518 95 Y N 4.324 124.680 120.300 0.094 0.000 2.417 95 Y HA 0.452 5.003 4.550 0.002 0.000 0.336 95 Y C -2.042 173.994 175.900 0.227 0.000 0.961 95 Y CA -3.057 55.138 58.100 0.158 0.000 1.215 95 Y CB 0.729 39.299 38.460 0.184 0.000 1.120 95 Y HN 0.102 nan 8.280 nan 0.000 0.499 96 P HA 0.086 nan 4.420 nan 0.000 0.264 96 P C 0.042 177.454 177.300 0.186 0.000 1.156 96 P CA 1.091 64.198 63.100 0.012 0.000 0.756 96 P CB 0.657 32.276 31.700 -0.135 0.000 0.764 97 G N 1.172 110.075 108.800 0.173 0.000 2.337 97 G HA2 0.170 4.131 3.960 0.002 0.000 0.298 97 G HA3 0.170 4.131 3.960 0.002 0.000 0.298 97 G C -1.998 172.982 174.900 0.133 0.000 1.335 97 G CA -0.722 44.465 45.100 0.145 0.000 0.875 97 G HN 0.563 nan 8.290 nan 0.000 0.579 98 E N -0.527 119.704 120.200 0.051 0.000 2.175 98 E HA 0.546 4.897 4.350 0.002 0.000 0.278 98 E C -1.054 175.577 176.600 0.051 0.000 0.969 98 E CA -0.831 55.596 56.400 0.044 0.000 0.796 98 E CB 1.143 30.840 29.700 -0.004 0.000 1.104 98 E HN 0.340 nan 8.360 nan 0.000 0.395 99 F N 6.987 126.905 119.950 -0.053 0.000 2.451 99 F HA 0.220 4.748 4.527 0.002 0.000 0.356 99 F C -0.067 175.724 175.800 -0.015 0.000 1.178 99 F CA -1.217 56.739 58.000 -0.073 0.000 1.210 99 F CB 0.233 39.026 39.000 -0.345 0.000 1.504 99 F HN 0.382 nan 8.300 nan 0.000 0.598 100 I N 5.320 125.921 120.570 0.052 0.000 2.906 100 I HA -0.171 4.000 4.170 0.002 0.000 0.301 100 I C 0.709 177.060 176.117 0.390 0.000 1.221 100 I CA 0.537 61.878 61.300 0.068 0.000 1.435 100 I CB -0.540 37.304 38.000 -0.261 0.000 1.345 100 I HN 0.621 nan 8.210 nan 0.000 0.558 101 D N 4.367 124.976 120.400 0.349 0.000 2.772 101 D HA -0.295 4.346 4.640 0.002 0.000 0.233 101 D C 0.956 177.604 176.300 0.580 0.000 1.143 101 D CA 0.698 54.968 54.000 0.450 0.000 0.700 101 D CB -1.243 39.824 40.800 0.444 0.000 1.076 101 D HN 0.715 nan 8.370 nan 0.000 0.430 102 Y N 0.960 121.406 120.300 0.244 0.000 2.089 102 Y HA -0.221 4.330 4.550 0.002 0.000 0.282 102 Y C 2.101 177.911 175.900 -0.149 0.000 1.139 102 Y CA 2.478 60.512 58.100 -0.109 0.000 1.123 102 Y CB -0.173 38.141 38.460 -0.245 0.000 0.980 102 Y HN -0.002 nan 8.280 nan 0.000 0.493 103 E N 0.240 120.364 120.200 -0.126 0.000 2.097 103 E HA -0.255 4.096 4.350 0.002 0.000 0.196 103 E C 2.138 178.647 176.600 -0.153 0.000 1.000 103 E CA 1.741 58.008 56.400 -0.220 0.000 0.804 103 E CB -0.343 29.317 29.700 -0.066 0.000 0.740 103 E HN 0.484 nan 8.360 nan 0.000 0.454 104 E N -0.012 120.199 120.200 0.018 0.000 2.085 104 E HA -0.162 4.189 4.350 0.002 0.000 0.194 104 E C 1.803 178.379 176.600 -0.039 0.000 0.994 104 E CA 0.662 57.121 56.400 0.100 0.000 0.801 104 E CB -0.212 29.682 29.700 0.322 0.000 0.743 104 E HN 0.215 nan 8.360 nan 0.000 0.453 105 L N 0.501 121.587 121.223 -0.228 0.000 2.027 105 L HA -0.074 4.267 4.340 0.002 0.000 0.206 105 L C 2.126 178.716 176.870 -0.466 0.000 1.074 105 L CA 1.685 56.110 54.840 -0.691 0.000 0.745 105 L CB -0.335 41.077 42.059 -1.078 0.000 0.898 105 L HN -0.012 nan 8.230 nan 0.000 0.433 106 R N -0.398 119.807 120.500 -0.491 0.000 2.096 106 R HA -0.264 4.077 4.340 0.002 0.000 0.240 106 R C 2.248 178.413 176.300 -0.225 0.000 1.139 106 R CA 1.928 57.782 56.100 -0.410 0.000 0.952 106 R CB -0.501 29.468 30.300 -0.552 0.000 0.854 106 R HN 0.496 nan 8.270 nan 0.000 0.436 107 E N 0.897 120.986 120.200 -0.185 0.000 2.051 107 E HA -0.201 4.150 4.350 0.002 0.000 0.192 107 E C 1.902 178.469 176.600 -0.055 0.000 0.991 107 E CA 1.405 57.748 56.400 -0.094 0.000 0.799 107 E CB 0.094 29.758 29.700 -0.061 0.000 0.748 107 E HN 0.329 nan 8.360 nan 0.000 0.449 108 Q N -0.442 119.316 119.800 -0.070 0.000 2.291 108 Q HA -0.053 4.288 4.340 0.002 0.000 0.205 108 Q C 1.635 177.625 176.000 -0.017 0.000 0.970 108 Q CA 0.771 56.557 55.803 -0.029 0.000 0.876 108 Q CB 0.143 28.870 28.738 -0.019 0.000 0.935 108 Q HN 0.381 nan 8.270 nan 0.000 0.455 109 L N 0.011 121.217 121.223 -0.028 0.000 2.667 109 L HA 0.094 4.435 4.340 0.002 0.000 0.232 109 L C 1.731 178.728 176.870 0.211 0.000 1.138 109 L CA -0.194 54.701 54.840 0.091 0.000 0.921 109 L CB 0.247 42.356 42.059 0.084 0.000 1.180 109 L HN 0.069 nan 8.230 nan 0.000 0.487 110 S N -0.512 115.253 115.700 0.108 0.000 2.372 110 S HA -0.172 4.299 4.470 0.002 0.000 0.227 110 S C 1.078 175.812 174.600 0.223 0.000 1.044 110 S CA 1.371 59.657 58.200 0.142 0.000 1.050 110 S CB -0.062 63.170 63.200 0.054 0.000 0.901 110 S HN 0.396 nan 8.310 nan 0.000 0.447 111 S N -0.083 115.645 115.700 0.047 0.000 2.500 111 S HA 0.651 5.122 4.470 0.002 0.000 0.301 111 S C -1.168 173.208 174.600 -0.373 0.000 1.092 111 S CA -0.603 57.504 58.200 -0.155 0.000 1.030 111 S CB 1.493 64.641 63.200 -0.088 0.000 1.031 111 S HN 0.018 nan 8.310 nan 0.000 0.483 112 V N 3.712 123.138 119.914 -0.813 0.000 2.668 112 V HA 0.383 4.504 4.120 0.002 0.000 0.304 112 V C 0.901 176.628 176.094 -0.612 0.000 1.071 112 V CA -0.395 61.436 62.300 -0.783 0.000 0.894 112 V CB 1.778 32.809 31.823 -1.320 0.000 1.008 112 V HN 0.960 nan 8.190 nan 0.000 0.425 113 S N 3.924 119.443 115.700 -0.303 0.000 2.335 113 S HA 0.023 4.494 4.470 0.002 0.000 0.217 113 S C 0.846 175.367 174.600 -0.132 0.000 1.032 113 S CA 1.304 59.395 58.200 -0.182 0.000 0.985 113 S CB 0.133 63.277 63.200 -0.093 0.000 0.896 113 S HN 1.157 nan 8.310 nan 0.000 0.445 114 S N -0.525 115.140 115.700 -0.059 0.000 2.542 114 S HA 0.731 5.202 4.470 0.002 0.000 0.293 114 S C -1.158 173.547 174.600 0.174 0.000 1.089 114 S CA -0.797 57.430 58.200 0.045 0.000 0.961 114 S CB 1.504 64.737 63.200 0.054 0.000 1.062 114 S HN 0.434 nan 8.310 nan 0.000 0.483 115 F N 0.789 120.775 119.950 0.059 0.000 2.653 115 F HA 0.504 5.032 4.527 0.002 0.000 0.327 115 F C -1.145 174.807 175.800 0.253 0.000 1.195 115 F CA -0.302 57.807 58.000 0.181 0.000 0.993 115 F CB 1.451 40.627 39.000 0.293 0.000 1.259 115 F HN 0.776 nan 8.300 nan 0.000 0.478 116 E N 4.933 125.150 120.200 0.028 0.000 2.224 116 E HA 0.328 4.679 4.350 0.002 0.000 0.265 116 E C -1.106 175.521 176.600 0.044 0.000 0.878 116 E CA -1.045 55.402 56.400 0.079 0.000 0.759 116 E CB 2.141 31.901 29.700 0.100 0.000 1.164 116 E HN 0.513 nan 8.360 nan 0.000 0.414 117 R N 4.491 125.044 120.500 0.089 0.000 2.221 117 R HA 0.417 4.758 4.340 0.002 0.000 0.327 117 R C -1.199 175.149 176.300 0.080 0.000 1.033 117 R CA -0.291 55.786 56.100 -0.038 0.000 0.887 117 R CB 0.300 30.603 30.300 0.004 0.000 1.057 117 R HN 0.484 nan 8.270 nan 0.000 0.455 118 F N 0.123 119.979 119.950 -0.156 0.000 2.603 118 F HA 0.439 4.967 4.527 0.002 0.000 0.317 118 F C -0.792 174.837 175.800 -0.284 0.000 1.066 118 F CA -1.262 56.671 58.000 -0.112 0.000 0.941 118 F CB 1.364 40.284 39.000 -0.134 0.000 1.291 118 F HN 0.370 nan 8.300 nan 0.000 0.472 119 E N 2.710 122.693 120.200 -0.361 0.000 2.029 119 E HA 0.141 4.492 4.350 0.002 0.000 0.276 119 E C 0.817 177.165 176.600 -0.421 0.000 1.163 119 E CA -0.071 55.841 56.400 -0.813 0.000 0.909 119 E CB 1.003 30.350 29.700 -0.588 0.000 1.046 119 E HN 0.812 nan 8.360 nan 0.000 0.406 120 I N 3.477 123.605 120.570 -0.736 0.000 2.406 120 I HA -0.064 4.107 4.170 0.002 0.000 0.249 120 I C -0.040 175.849 176.117 -0.379 0.000 1.122 120 I CA 1.026 61.924 61.300 -0.669 0.000 1.431 120 I CB 0.418 37.691 38.000 -1.212 0.000 1.087 120 I HN 0.338 nan 8.210 nan 0.000 0.424 121 F N 1.768 121.647 119.950 -0.120 0.000 2.824 121 F HA 0.405 4.934 4.527 0.002 0.000 0.375 121 F C -2.434 173.396 175.800 0.049 0.000 1.190 121 F CA -2.264 55.707 58.000 -0.048 0.000 1.180 121 F CB 0.906 39.953 39.000 0.078 0.000 1.477 121 F HN -0.162 nan 8.300 nan 0.000 0.542 122 P HA -0.011 nan 4.420 nan 0.000 0.264 122 P C 0.766 178.104 177.300 0.062 0.000 1.193 122 P CA 0.142 63.366 63.100 0.207 0.000 0.763 122 P CB 1.057 32.810 31.700 0.089 0.000 0.810 123 K N 4.183 124.623 120.400 0.066 0.000 2.015 123 K HA -0.180 4.141 4.320 0.002 0.000 0.216 123 K C 0.563 177.105 176.600 -0.096 0.000 1.052 123 K CA 1.483 57.621 56.287 -0.247 0.000 0.937 123 K CB -0.482 31.728 32.500 -0.483 0.000 0.719 123 K HN 0.565 nan 8.250 nan 0.000 0.446 124 A N 1.032 123.847 122.820 -0.009 0.000 2.491 124 A HA 0.157 4.478 4.320 0.002 0.000 0.261 124 A C -0.199 177.340 177.584 -0.074 0.000 1.101 124 A CA 0.572 52.597 52.037 -0.019 0.000 0.772 124 A CB -0.055 18.963 19.000 0.030 0.000 1.043 124 A HN 0.456 nan 8.150 nan 0.000 0.501 125 S N 1.461 117.104 115.700 -0.096 0.000 3.341 125 S HA -0.127 4.344 4.470 0.002 0.000 0.414 125 S C 0.897 175.346 174.600 -0.252 0.000 0.869 125 S CA 0.992 59.111 58.200 -0.135 0.000 1.349 125 S CB -1.129 62.019 63.200 -0.087 0.000 0.938 125 S HN 1.576 nan 8.310 nan 0.000 0.615 126 S N 0.485 115.925 115.700 -0.433 0.000 2.660 126 S HA 0.230 4.701 4.470 0.002 0.000 0.262 126 S C -0.825 173.132 174.600 -1.071 0.000 1.006 126 S CA -0.070 57.608 58.200 -0.871 0.000 1.174 126 S CB 0.247 62.734 63.200 -1.188 0.000 0.939 126 S HN 0.664 nan 8.310 nan 0.000 0.438 127 W N 3.330 124.558 121.300 -0.121 0.000 1.689 127 W HA 0.491 5.151 4.660 0.001 0.000 0.294 127 W C -3.061 173.438 176.519 -0.033 0.000 0.824 127 W CA -2.033 55.254 57.345 -0.097 0.000 2.398 127 W CB 0.262 29.621 29.460 -0.167 0.000 2.375 127 W HN 0.146 nan 8.180 nan 0.000 0.478 128 P HA 0.026 nan 4.420 nan 0.000 0.274 128 P C 0.229 177.530 177.300 0.001 0.000 1.256 128 P CA 0.094 63.198 63.100 0.008 0.000 0.795 128 P CB 0.553 32.228 31.700 -0.041 0.000 1.038 129 N N -1.672 116.989 118.700 -0.065 0.000 2.721 129 N HA -0.248 4.493 4.740 0.002 0.000 0.249 129 N C -0.889 174.402 175.510 -0.365 0.000 1.072 129 N CA 1.229 54.172 53.050 -0.178 0.000 0.710 129 N CB -2.492 35.875 38.487 -0.200 0.000 0.993 129 N HN 0.492 nan 8.380 nan 0.000 0.547 130 H N -1.956 117.065 119.070 -0.083 0.000 3.086 130 H HA 0.384 4.941 4.556 0.002 0.000 0.353 130 H C -0.751 174.530 175.328 -0.078 0.000 1.134 130 H CA -0.725 55.249 56.048 -0.122 0.000 1.248 130 H CB 1.769 31.453 29.762 -0.130 0.000 1.878 130 H HN 0.352 nan 8.280 nan 0.000 0.527 131 E N 0.492 120.726 120.200 0.056 0.000 2.345 131 E HA 0.133 4.484 4.350 0.002 0.000 0.259 131 E C 0.804 177.358 176.600 -0.076 0.000 1.117 131 E CA 0.664 57.044 56.400 -0.034 0.000 0.913 131 E CB 0.683 30.332 29.700 -0.084 0.000 1.057 131 E HN 0.711 nan 8.360 nan 0.000 0.432 132 T N 1.077 115.549 114.554 -0.136 0.000 8.468 132 T HA -0.241 4.110 4.350 0.002 0.000 0.385 132 T C 0.754 175.364 174.700 -0.151 0.000 1.591 132 T CA 2.071 64.099 62.100 -0.119 0.000 2.513 132 T CB -0.588 68.234 68.868 -0.076 0.000 2.926 132 T HN 0.463 nan 8.240 nan 0.000 1.283 133 K N -0.229 120.033 120.400 -0.229 0.000 2.360 133 K HA 0.316 4.637 4.320 0.002 0.000 0.196 133 K C 1.594 177.917 176.600 -0.461 0.000 1.049 133 K CA 0.766 56.874 56.287 -0.297 0.000 1.049 133 K CB 0.036 32.346 32.500 -0.317 0.000 0.881 133 K HN 0.393 nan 8.250 nan 0.000 0.542 134 G N 2.077 110.580 108.800 -0.494 0.000 3.100 134 G HA2 0.136 4.097 3.960 0.002 0.000 0.246 134 G HA3 0.136 4.097 3.960 0.002 0.000 0.246 134 G C -0.038 174.599 174.900 -0.439 0.000 0.898 134 G CA 0.087 44.793 45.100 -0.656 0.000 1.934 134 G HN -0.081 nan 8.290 nan 0.000 0.600 135 V N -0.539 119.170 119.914 -0.343 0.000 2.864 135 V HA 0.816 4.937 4.120 0.002 0.000 0.314 135 V C 0.190 176.328 176.094 0.074 0.000 1.073 135 V CA -0.604 61.678 62.300 -0.031 0.000 0.956 135 V CB 2.335 34.160 31.823 0.003 0.000 1.023 135 V HN 0.330 nan 8.190 nan 0.000 0.435 136 T N 1.109 115.843 114.554 0.301 0.000 2.883 136 T HA 0.650 5.001 4.350 0.002 0.000 0.296 136 T C 0.570 175.420 174.700 0.249 0.000 1.117 136 T CA 0.352 62.664 62.100 0.352 0.000 1.006 136 T CB 1.948 71.205 68.868 0.648 0.000 1.191 136 T HN 0.825 nan 8.240 nan 0.000 0.508 137 A N 1.291 124.233 122.820 0.203 0.000 2.132 137 A HA 0.519 4.840 4.320 0.002 0.000 0.213 137 A C 2.294 179.956 177.584 0.130 0.000 1.154 137 A CA 1.229 53.350 52.037 0.141 0.000 0.753 137 A CB -0.794 18.269 19.000 0.105 0.000 0.826 137 A HN 1.055 nan 8.150 nan 0.000 0.469 138 A N -1.086 121.832 122.820 0.163 0.000 1.969 138 A HA -0.070 4.251 4.320 0.002 0.000 0.218 138 A C 1.218 178.846 177.584 0.075 0.000 1.169 138 A CA 1.349 53.448 52.037 0.105 0.000 0.635 138 A CB -0.719 18.341 19.000 0.100 0.000 0.810 138 A HN 0.533 nan 8.150 nan 0.000 0.445 139 c N 1.459 120.118 118.600 0.099 0.000 2.494 139 c HA 0.498 5.069 4.570 0.002 0.000 0.424 139 c C 0.501 174.633 174.090 0.069 0.000 1.188 139 c CA -1.017 55.314 56.329 0.004 0.000 1.620 139 c CB -1.517 40.905 42.510 -0.146 0.000 1.706 139 c HN 0.354 nan 8.230 nan 0.000 0.543 140 S N 1.244 116.993 115.700 0.081 0.000 2.523 140 S HA 0.270 4.741 4.470 0.002 0.000 0.275 140 S C -0.615 174.077 174.600 0.152 0.000 1.281 140 S CA -0.048 58.223 58.200 0.118 0.000 1.050 140 S CB 0.414 63.672 63.200 0.097 0.000 0.937 140 S HN 0.619 nan 8.310 nan 0.000 0.492 141 Y N 3.622 123.932 120.300 0.016 0.000 2.478 141 Y HA 0.386 4.937 4.550 0.002 0.000 0.329 141 Y C -0.240 175.707 175.900 0.079 0.000 0.967 141 Y CA -2.156 55.919 58.100 -0.042 0.000 1.255 141 Y CB -0.606 37.851 38.460 -0.005 0.000 1.103 141 Y HN 0.786 nan 8.280 nan 0.000 0.497 142 F N 4.875 124.751 119.950 -0.122 0.000 2.807 142 F HA -0.282 4.246 4.527 0.002 0.000 0.297 142 F C 1.514 177.262 175.800 -0.087 0.000 1.024 142 F CA 0.818 58.704 58.000 -0.190 0.000 1.008 142 F CB -0.870 37.887 39.000 -0.405 0.000 1.142 142 F HN 0.904 nan 8.300 nan 0.000 0.829 143 G N -0.513 108.379 108.800 0.154 0.000 2.507 143 G HA2 -0.212 3.749 3.960 0.002 0.000 0.240 143 G HA3 -0.212 3.749 3.960 0.002 0.000 0.240 143 G C 0.457 175.415 174.900 0.097 0.000 1.119 143 G CA 0.057 45.218 45.100 0.102 0.000 0.664 143 G HN 1.676 nan 8.290 nan 0.000 0.516 144 A N 0.532 123.420 122.820 0.114 0.000 2.407 144 A HA 0.650 4.971 4.320 0.002 0.000 0.248 144 A C 0.798 178.468 177.584 0.142 0.000 1.082 144 A CA 1.032 53.141 52.037 0.119 0.000 0.785 144 A CB 0.415 19.496 19.000 0.135 0.000 1.020 144 A HN 1.133 nan 8.150 nan 0.000 0.489 145 S N 1.113 116.887 115.700 0.123 0.000 2.528 145 S HA 0.447 4.918 4.470 0.002 0.000 0.277 145 S C 0.558 175.258 174.600 0.166 0.000 1.297 145 S CA -0.038 58.242 58.200 0.134 0.000 1.052 145 S CB 0.948 64.210 63.200 0.104 0.000 0.917 145 S HN 0.876 nan 8.310 nan 0.000 0.492 146 S N 1.460 117.277 115.700 0.196 0.000 3.516 146 S HA 0.908 5.379 4.470 0.002 0.000 0.288 146 S C -1.662 173.132 174.600 0.322 0.000 1.051 146 S CA -0.492 57.843 58.200 0.224 0.000 1.109 146 S CB 0.645 63.966 63.200 0.202 0.000 1.338 146 S HN 0.569 nan 8.310 nan 0.000 0.743 147 F N -0.404 119.565 119.950 0.031 0.000 2.878 147 F HA 0.400 4.929 4.527 0.002 0.000 0.322 147 F C -1.808 173.983 175.800 -0.015 0.000 1.154 147 F CA -1.045 56.938 58.000 -0.027 0.000 0.896 147 F CB 0.246 39.325 39.000 0.131 0.000 1.313 147 F HN 0.684 nan 8.300 nan 0.000 0.451 148 Y N 3.333 123.356 120.300 -0.460 0.000 2.788 148 Y HA 0.106 4.657 4.550 0.001 0.000 0.341 148 Y C 1.570 177.532 175.900 0.103 0.000 1.258 148 Y CA 0.309 58.262 58.100 -0.246 0.000 1.503 148 Y CB 0.398 38.609 38.460 -0.415 0.000 1.325 148 Y HN 0.376 nan 8.280 nan 0.000 0.614 149 R N 1.086 121.708 120.500 0.204 0.000 2.276 149 R HA 0.010 4.351 4.340 0.002 0.000 0.196 149 R C 0.330 176.698 176.300 0.113 0.000 0.961 149 R CA 0.451 56.637 56.100 0.143 0.000 1.024 149 R CB 0.092 30.337 30.300 -0.093 0.000 0.940 149 R HN 0.673 nan 8.270 nan 0.000 0.480 150 N N 0.155 118.958 118.700 0.171 0.000 2.220 150 N HA 0.143 4.884 4.740 0.002 0.000 0.195 150 N C 0.046 175.762 175.510 0.342 0.000 1.123 150 N CA 0.307 53.454 53.050 0.161 0.000 0.874 150 N CB 1.050 39.533 38.487 -0.006 0.000 0.995 150 N HN 0.073 nan 8.380 nan 0.000 0.498 151 L N 0.959 122.446 121.223 0.441 0.000 2.333 151 L HA 0.486 4.827 4.340 0.002 0.000 0.269 151 L C -0.732 176.505 176.870 0.611 0.000 1.010 151 L CA -0.783 54.329 54.840 0.452 0.000 0.818 151 L CB 2.620 44.880 42.059 0.334 0.000 1.306 151 L HN -0.117 nan 8.230 nan 0.000 0.430 152 L N 1.869 123.317 121.223 0.375 0.000 2.349 152 L HA 0.368 4.709 4.340 0.002 0.000 0.278 152 L C -1.380 175.518 176.870 0.046 0.000 0.996 152 L CA -0.206 54.716 54.840 0.137 0.000 0.825 152 L CB 1.843 43.818 42.059 -0.140 0.000 1.243 152 L HN 0.707 nan 8.230 nan 0.000 0.412 153 W N 7.897 129.014 121.300 -0.305 0.000 2.497 153 W HA 0.314 4.975 4.660 0.001 0.000 0.354 153 W C -0.327 175.964 176.519 -0.380 0.000 1.111 153 W CA -1.212 55.857 57.345 -0.459 0.000 1.510 153 W CB -0.035 28.860 29.460 -0.941 0.000 1.466 153 W HN 0.352 nan 8.180 nan 0.000 0.409 154 I N 7.339 127.919 120.570 0.016 0.000 2.421 154 I HA -0.023 4.148 4.170 0.002 0.000 0.291 154 I C 1.173 177.283 176.117 -0.013 0.000 1.089 154 I CA 0.294 61.514 61.300 -0.134 0.000 1.354 154 I CB 0.493 38.274 38.000 -0.365 0.000 1.413 154 I HN 0.206 nan 8.210 nan 0.000 0.513 155 T N 5.266 119.715 114.554 -0.174 0.000 4.143 155 T HA 0.222 4.573 4.350 0.002 0.000 0.317 155 T C 0.132 174.859 174.700 0.045 0.000 1.184 155 T CA -0.488 61.438 62.100 -0.289 0.000 0.934 155 T CB 0.455 69.079 68.868 -0.406 0.000 2.144 155 T HN 0.464 nan 8.240 nan 0.000 0.495 156 K N 0.430 120.821 120.400 -0.016 0.000 2.464 156 K HA 0.486 4.807 4.320 0.002 0.000 0.253 156 K C -1.603 175.012 176.600 0.023 0.000 0.933 156 K CA -0.720 55.669 56.287 0.169 0.000 0.801 156 K CB 1.467 34.036 32.500 0.114 0.000 1.271 156 K HN 0.059 nan 8.250 nan 0.000 0.430 157 K N 2.228 122.635 120.400 0.012 0.000 2.267 157 K HA 0.334 4.655 4.320 0.002 0.000 0.282 157 K C 0.502 177.076 176.600 -0.044 0.000 1.078 157 K CA 1.263 57.522 56.287 -0.047 0.000 0.903 157 K CB 0.664 33.108 32.500 -0.093 0.000 1.111 157 K HN 0.811 nan 8.250 nan 0.000 0.475 158 G N 2.958 111.730 108.800 -0.046 0.000 2.677 158 G HA2 -0.382 3.579 3.960 0.002 0.000 0.321 158 G HA3 -0.382 3.579 3.960 0.002 0.000 0.321 158 G C 0.384 175.266 174.900 -0.030 0.000 1.181 158 G CA 0.952 46.028 45.100 -0.040 0.000 0.965 158 G HN 0.921 nan 8.290 nan 0.000 0.548 159 T N -2.376 112.166 114.554 -0.020 0.000 3.516 159 T HA 0.643 4.994 4.350 0.002 0.000 0.300 159 T C -0.101 174.606 174.700 0.012 0.000 0.995 159 T CA 1.049 63.145 62.100 -0.006 0.000 0.982 159 T CB 0.011 68.873 68.868 -0.009 0.000 1.199 159 T HN 1.995 nan 8.240 nan 0.000 0.481 160 S N 0.507 116.217 115.700 0.017 0.000 2.572 160 S HA 0.598 5.069 4.470 0.002 0.000 0.274 160 S C -1.526 173.108 174.600 0.057 0.000 1.150 160 S CA -0.911 57.308 58.200 0.032 0.000 0.944 160 S CB 1.517 64.710 63.200 -0.012 0.000 1.071 160 S HN 0.366 nan 8.310 nan 0.000 0.479 161 Y N 4.676 124.970 120.300 -0.010 0.000 2.686 161 Y HA 0.484 5.035 4.550 0.001 0.000 0.331 161 Y C -2.603 173.340 175.900 0.071 0.000 0.996 161 Y CA -1.803 56.326 58.100 0.048 0.000 1.293 161 Y CB 1.414 39.949 38.460 0.124 0.000 1.092 161 Y HN 0.587 nan 8.280 nan 0.000 0.524 162 P HA 0.031 nan 4.420 nan 0.000 0.274 162 P C -0.755 176.572 177.300 0.045 0.000 1.237 162 P CA -0.455 62.601 63.100 -0.073 0.000 0.793 162 P CB 1.090 32.673 31.700 -0.196 0.000 0.977 163 K N 2.327 122.786 120.400 0.098 0.000 2.412 163 K HA 0.089 4.410 4.320 0.002 0.000 0.284 163 K C -0.190 176.474 176.600 0.106 0.000 1.046 163 K CA -0.108 56.252 56.287 0.121 0.000 0.999 163 K CB -0.423 32.160 32.500 0.139 0.000 0.941 163 K HN 0.374 nan 8.250 nan 0.000 0.474 164 L N 1.095 122.361 121.223 0.072 0.000 2.387 164 L HA 0.666 5.007 4.340 0.002 0.000 0.266 164 L C -0.213 176.696 176.870 0.066 0.000 1.059 164 L CA -0.451 54.435 54.840 0.077 0.000 0.801 164 L CB 1.575 43.611 42.059 -0.038 0.000 1.223 164 L HN 0.517 nan 8.230 nan 0.000 0.456 165 S N 0.695 116.457 115.700 0.104 0.000 2.481 165 S HA 0.539 5.010 4.470 0.002 0.000 0.262 165 S C -1.197 173.450 174.600 0.079 0.000 1.061 165 S CA -0.777 57.480 58.200 0.095 0.000 1.039 165 S CB 0.310 63.557 63.200 0.078 0.000 1.170 165 S HN 0.727 nan 8.310 nan 0.000 0.437 166 K N 2.124 122.577 120.400 0.089 0.000 2.375 166 K HA 0.758 5.079 4.320 0.002 0.000 0.249 166 K C -0.851 175.875 176.600 0.211 0.000 0.942 166 K CA -0.684 55.588 56.287 -0.024 0.000 0.806 166 K CB 2.149 34.346 32.500 -0.504 0.000 1.227 166 K HN 0.600 nan 8.250 nan 0.000 0.430 167 S N 0.738 116.614 115.700 0.293 0.000 2.599 167 S HA 0.569 5.040 4.470 0.002 0.000 0.287 167 S C -1.726 173.184 174.600 0.517 0.000 1.105 167 S CA -0.687 57.755 58.200 0.403 0.000 0.899 167 S CB 1.525 64.846 63.200 0.201 0.000 1.100 167 S HN 0.532 nan 8.310 nan 0.000 0.482 168 Y N 1.474 121.949 120.300 0.291 0.000 2.396 168 Y HA 0.490 5.041 4.550 0.001 0.000 0.332 168 Y C -0.693 175.265 175.900 0.097 0.000 1.034 168 Y CA -0.571 57.615 58.100 0.142 0.000 1.057 168 Y CB 1.360 39.785 38.460 -0.059 0.000 1.220 168 Y HN 0.677 nan 8.280 nan 0.000 0.440 169 T N 2.582 116.661 114.554 -0.792 0.000 2.758 169 T HA 0.249 4.600 4.350 0.002 0.000 0.285 169 T C -0.441 173.798 174.700 -0.768 0.000 0.981 169 T CA -0.938 60.857 62.100 -0.508 0.000 0.965 169 T CB 0.735 69.446 68.868 -0.262 0.000 0.927 169 T HN 0.684 nan 8.240 nan 0.000 0.448 170 N N 3.708 122.250 118.700 -0.264 0.000 2.400 170 N HA 0.037 4.778 4.740 0.002 0.000 0.278 170 N C -0.033 175.451 175.510 -0.043 0.000 1.247 170 N CA -0.136 52.942 53.050 0.046 0.000 0.970 170 N CB -0.232 38.408 38.487 0.255 0.000 1.312 170 N HN 0.570 nan 8.380 nan 0.000 0.488 171 N N 2.924 121.565 118.700 -0.097 0.000 2.328 171 N HA 0.085 4.826 4.740 0.002 0.000 0.247 171 N C 0.256 175.728 175.510 -0.062 0.000 1.165 171 N CA -0.186 52.816 53.050 -0.080 0.000 0.873 171 N CB 0.558 38.977 38.487 -0.113 0.000 1.125 171 N HN 0.474 nan 8.380 nan 0.000 0.513 172 K N 0.038 120.416 120.400 -0.038 0.000 2.418 172 K HA 0.078 4.399 4.320 0.002 0.000 0.195 172 K C 0.845 177.428 176.600 -0.028 0.000 1.035 172 K CA 0.207 56.454 56.287 -0.068 0.000 1.003 172 K CB 0.097 32.548 32.500 -0.081 0.000 0.793 172 K HN 0.315 nan 8.250 nan 0.000 0.494 173 G N 2.743 111.541 108.800 -0.004 0.000 2.198 173 G HA2 -0.307 3.654 3.960 0.002 0.000 0.257 173 G HA3 -0.307 3.654 3.960 0.002 0.000 0.257 173 G C -0.272 174.642 174.900 0.024 0.000 1.042 173 G CA 0.998 46.102 45.100 0.007 0.000 0.791 173 G HN 0.429 nan 8.290 nan 0.000 0.502 174 K N -1.692 118.735 120.400 0.044 0.000 2.818 174 K HA 0.396 4.717 4.320 0.002 0.000 0.287 174 K C -0.486 176.172 176.600 0.097 0.000 1.061 174 K CA -1.106 55.218 56.287 0.063 0.000 0.858 174 K CB 0.833 33.368 32.500 0.057 0.000 1.456 174 K HN 0.104 nan 8.250 nan 0.000 0.364 175 E N 0.766 121.034 120.200 0.114 0.000 2.459 175 E HA 0.125 4.476 4.350 0.002 0.000 0.264 175 E C -0.671 176.038 176.600 0.181 0.000 1.055 175 E CA -0.011 56.479 56.400 0.150 0.000 0.957 175 E CB 0.831 30.626 29.700 0.157 0.000 0.952 175 E HN 0.282 nan 8.360 nan 0.000 0.448 176 V N 3.543 123.586 119.914 0.215 0.000 2.525 176 V HA 0.118 4.239 4.120 0.002 0.000 0.299 176 V C -0.761 175.478 176.094 0.241 0.000 1.034 176 V CA -0.805 61.638 62.300 0.240 0.000 0.863 176 V CB 1.522 33.512 31.823 0.279 0.000 0.999 176 V HN 0.433 nan 8.190 nan 0.000 0.423 177 L N 7.370 128.747 121.223 0.257 0.000 2.342 177 L HA 0.477 4.818 4.340 0.002 0.000 0.285 177 L C -0.253 176.773 176.870 0.260 0.000 1.095 177 L CA 0.485 55.512 54.840 0.312 0.000 0.843 177 L CB 0.967 43.232 42.059 0.344 0.000 1.201 177 L HN 0.456 nan 8.230 nan 0.000 0.445 178 V N 7.009 127.106 119.914 0.305 0.000 2.370 178 V HA 0.411 4.532 4.120 0.002 0.000 0.279 178 V C 0.198 176.595 176.094 0.505 0.000 1.029 178 V CA -0.502 61.968 62.300 0.284 0.000 0.870 178 V CB 1.311 33.309 31.823 0.292 0.000 0.984 178 V HN 0.583 nan 8.190 nan 0.000 0.451 179 L N 5.322 126.780 121.223 0.392 0.000 2.334 179 L HA 0.823 5.164 4.340 0.002 0.000 0.273 179 L C -0.635 176.519 176.870 0.474 0.000 1.013 179 L CA -0.320 54.744 54.840 0.374 0.000 0.816 179 L CB 1.824 44.005 42.059 0.203 0.000 1.278 179 L HN 0.895 nan 8.230 nan 0.000 0.431 180 W N 1.425 122.803 121.300 0.131 0.000 3.059 180 W HA 0.798 5.458 4.660 0.001 0.000 0.329 180 W C -1.107 175.437 176.519 0.041 0.000 1.246 180 W CA -1.000 56.398 57.345 0.089 0.000 1.190 180 W CB 0.923 30.500 29.460 0.194 0.000 1.423 180 W HN 0.599 nan 8.180 nan 0.000 0.571 181 G N 0.595 109.462 108.800 0.111 0.000 2.574 181 G HA2 0.688 4.649 3.960 0.002 0.000 0.299 181 G HA3 0.688 4.649 3.960 0.002 0.000 0.299 181 G C -2.242 172.584 174.900 -0.124 0.000 1.298 181 G CA -1.105 43.894 45.100 -0.169 0.000 0.952 181 G HN 0.711 nan 8.290 nan 0.000 0.477 182 V N 1.463 121.237 119.914 -0.234 0.000 2.555 182 V HA 0.418 4.539 4.120 0.002 0.000 0.302 182 V C -0.450 175.370 176.094 -0.458 0.000 1.038 182 V CA -0.872 61.225 62.300 -0.338 0.000 0.887 182 V CB 1.578 33.165 31.823 -0.393 0.000 0.991 182 V HN 0.842 nan 8.190 nan 0.000 0.434 183 H N 4.673 123.388 119.070 -0.592 0.000 2.458 183 H HA 0.475 5.031 4.556 0.001 0.000 0.330 183 H C -1.275 173.699 175.328 -0.591 0.000 1.111 183 H CA -0.597 55.148 56.048 -0.506 0.000 1.245 183 H CB 1.277 30.841 29.762 -0.329 0.000 1.456 183 H HN 0.689 nan 8.280 nan 0.000 0.488 184 H N 5.624 124.335 119.070 -0.598 0.000 2.792 184 H HA 0.239 4.796 4.556 0.001 0.000 0.298 184 H C -2.483 172.622 175.328 -0.373 0.000 1.042 184 H CA -1.776 54.071 56.048 -0.335 0.000 1.300 184 H CB 1.454 31.113 29.762 -0.171 0.000 1.431 184 H HN 0.464 nan 8.280 nan 0.000 0.496 185 P HA 0.010 nan 4.420 nan 0.000 0.272 185 P C -1.587 175.774 177.300 0.102 0.000 1.230 185 P CA -1.225 61.955 63.100 0.133 0.000 0.788 185 P CB 0.887 32.753 31.700 0.275 0.000 0.949 186 P HA -0.076 nan 4.420 nan 0.000 0.229 186 P C 0.349 177.694 177.300 0.074 0.000 1.160 186 P CA 1.375 64.525 63.100 0.084 0.000 0.777 186 P CB 0.148 31.902 31.700 0.089 0.000 0.814 187 T N -4.069 110.538 114.554 0.089 0.000 2.564 187 T HA 0.353 4.704 4.350 0.002 0.000 0.265 187 T C 0.840 175.589 174.700 0.081 0.000 0.908 187 T CA 0.385 62.530 62.100 0.074 0.000 1.166 187 T CB 0.774 69.682 68.868 0.067 0.000 1.497 187 T HN -0.062 nan 8.240 nan 0.000 0.484 188 T N -2.461 112.135 114.554 0.070 0.000 3.004 188 T HA 0.281 4.632 4.350 0.002 0.000 0.266 188 T C 1.901 176.641 174.700 0.066 0.000 0.986 188 T CA 0.704 62.845 62.100 0.069 0.000 0.902 188 T CB -0.003 68.897 68.868 0.053 0.000 1.118 188 T HN 0.521 nan 8.240 nan 0.000 0.522 189 S N 1.594 117.332 115.700 0.062 0.000 2.377 189 S HA -0.052 4.419 4.470 0.002 0.000 0.223 189 S C 1.998 176.632 174.600 0.058 0.000 1.030 189 S CA 1.230 59.461 58.200 0.051 0.000 0.970 189 S CB -0.249 62.977 63.200 0.043 0.000 0.830 189 S HN 0.636 nan 8.310 nan 0.000 0.473 190 E N 0.005 120.255 120.200 0.084 0.000 2.152 190 E HA -0.164 4.187 4.350 0.002 0.000 0.192 190 E C 2.100 178.782 176.600 0.136 0.000 0.983 190 E CA 0.979 57.440 56.400 0.102 0.000 0.818 190 E CB -0.262 29.530 29.700 0.154 0.000 0.758 190 E HN 0.534 nan 8.360 nan 0.000 0.467 191 Q N 1.060 120.959 119.800 0.165 0.000 2.234 191 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 191 Q C 1.906 178.009 176.000 0.172 0.000 0.980 191 Q CA 2.314 58.247 55.803 0.217 0.000 0.869 191 Q CB -0.082 28.743 28.738 0.145 0.000 0.912 191 Q HN 0.585 nan 8.270 nan 0.000 0.436 192 Q N -2.203 117.649 119.800 0.087 0.000 2.226 192 Q HA 0.013 4.354 4.340 0.002 0.000 0.199 192 Q C 1.920 177.916 176.000 -0.007 0.000 0.945 192 Q CA 1.325 57.156 55.803 0.046 0.000 0.861 192 Q CB -0.771 27.990 28.738 0.038 0.000 0.953 192 Q HN 0.219 nan 8.270 nan 0.000 0.490 193 T N -0.234 114.307 114.554 -0.022 0.000 3.025 193 T HA 0.028 4.379 4.350 0.002 0.000 0.270 193 T C 1.346 175.948 174.700 -0.163 0.000 1.126 193 T CA 0.867 62.925 62.100 -0.069 0.000 1.105 193 T CB -0.035 68.800 68.868 -0.054 0.000 0.884 193 T HN 0.344 nan 8.240 nan 0.000 0.522 194 L N -1.786 119.288 121.223 -0.249 0.000 2.624 194 L HA 0.305 4.646 4.340 0.002 0.000 0.222 194 L C 0.857 177.258 176.870 -0.782 0.000 1.046 194 L CA 0.229 54.712 54.840 -0.594 0.000 0.872 194 L CB 0.445 41.969 42.059 -0.893 0.000 1.190 194 L HN 0.222 nan 8.230 nan 0.000 0.487 195 Y N -1.253 118.887 120.300 -0.266 0.000 2.641 195 Y HA 0.290 4.840 4.550 0.001 0.000 0.248 195 Y C 1.190 176.912 175.900 -0.297 0.000 1.170 195 Y CA -0.461 57.290 58.100 -0.581 0.000 1.201 195 Y CB 0.417 38.477 38.460 -0.667 0.000 1.232 195 Y HN 0.029 nan 8.280 nan 0.000 0.537 196 Q N 1.014 120.809 119.800 -0.008 0.000 2.242 196 Q HA -0.357 3.984 4.340 0.002 0.000 0.398 196 Q C -0.401 175.636 176.000 0.062 0.000 0.872 196 Q CA 2.169 57.999 55.803 0.047 0.000 0.979 196 Q CB -1.317 27.480 28.738 0.099 0.000 2.023 196 Q HN 0.594 nan 8.270 nan 0.000 0.895 197 N N 1.163 119.913 118.700 0.084 0.000 1.998 197 N HA -0.060 4.681 4.740 0.002 0.000 0.276 197 N C -0.569 174.982 175.510 0.069 0.000 1.364 197 N CA 1.171 54.273 53.050 0.087 0.000 1.034 197 N CB -0.391 38.170 38.487 0.123 0.000 1.454 197 N HN 0.524 nan 8.380 nan 0.000 0.476 198 T N -1.144 113.447 114.554 0.063 0.000 4.492 198 T HA 0.067 4.418 4.350 0.002 0.000 0.222 198 T C 0.067 174.802 174.700 0.058 0.000 0.836 198 T CA -0.424 61.711 62.100 0.059 0.000 0.900 198 T CB -0.341 68.559 68.868 0.053 0.000 1.399 198 T HN 0.597 nan 8.240 nan 0.000 0.877 199 D N -1.277 119.163 120.400 0.066 0.000 2.901 199 D HA 0.078 4.719 4.640 0.002 0.000 0.392 199 D C 0.578 176.948 176.300 0.116 0.000 1.336 199 D CA -0.506 53.539 54.000 0.075 0.000 0.983 199 D CB -0.884 39.956 40.800 0.066 0.000 1.715 199 D HN 0.586 nan 8.370 nan 0.000 0.357 200 A N 0.787 123.666 122.820 0.099 0.000 2.532 200 A HA 0.431 4.752 4.320 0.002 0.000 0.248 200 A C -0.084 177.621 177.584 0.202 0.000 1.118 200 A CA 0.537 52.643 52.037 0.115 0.000 0.805 200 A CB -0.120 18.841 19.000 -0.064 0.000 1.068 200 A HN 0.613 nan 8.150 nan 0.000 0.518 201 Y N -4.045 116.252 120.300 -0.005 0.000 2.677 201 Y HA 0.625 5.176 4.550 0.002 0.000 0.334 201 Y C -1.310 174.610 175.900 0.035 0.000 1.196 201 Y CA -1.355 56.758 58.100 0.021 0.000 1.059 201 Y CB 0.761 39.239 38.460 0.030 0.000 1.315 201 Y HN 0.540 nan 8.280 nan 0.000 0.455 202 V N 2.422 122.322 119.914 -0.022 0.000 2.789 202 V HA 0.781 4.902 4.120 0.002 0.000 0.311 202 V C -1.046 175.178 176.094 0.216 0.000 1.073 202 V CA -0.306 61.959 62.300 -0.059 0.000 0.921 202 V CB 2.059 33.872 31.823 -0.017 0.000 1.009 202 V HN 1.029 nan 8.190 nan 0.000 0.426 203 S N 2.766 118.536 115.700 0.118 0.000 2.619 203 S HA 0.805 5.276 4.470 0.002 0.000 0.280 203 S C -1.228 173.347 174.600 -0.042 0.000 1.150 203 S CA -0.720 57.567 58.200 0.144 0.000 0.978 203 S CB 1.680 64.995 63.200 0.192 0.000 1.041 203 S HN 0.450 nan 8.310 nan 0.000 0.485 204 V N 2.189 122.061 119.914 -0.070 0.000 2.459 204 V HA 0.871 4.992 4.120 0.002 0.000 0.295 204 V C 0.609 176.626 176.094 -0.127 0.000 1.029 204 V CA -0.222 61.823 62.300 -0.425 0.000 0.874 204 V CB 1.625 32.992 31.823 -0.759 0.000 0.985 204 V HN 1.181 nan 8.190 nan 0.000 0.438 205 G N 2.097 110.779 108.800 -0.197 0.000 2.666 205 G HA2 0.620 4.581 3.960 0.002 0.000 0.303 205 G HA3 0.620 4.581 3.960 0.002 0.000 0.303 205 G C -0.849 174.033 174.900 -0.029 0.000 1.412 205 G CA -0.312 44.769 45.100 -0.033 0.000 0.979 205 G HN 0.749 nan 8.290 nan 0.000 0.507 206 S N 0.199 115.936 115.700 0.061 0.000 2.704 206 S HA 0.610 5.081 4.470 0.002 0.000 0.296 206 S C 1.604 176.253 174.600 0.082 0.000 1.138 206 S CA 0.338 58.577 58.200 0.066 0.000 0.875 206 S CB 1.527 64.782 63.200 0.091 0.000 1.151 206 S HN 1.175 nan 8.310 nan 0.000 0.500 207 S N 0.868 116.612 115.700 0.074 0.000 2.515 207 S HA 0.119 4.590 4.470 0.002 0.000 0.231 207 S C 0.809 175.452 174.600 0.073 0.000 0.987 207 S CA 0.580 58.817 58.200 0.061 0.000 0.936 207 S CB -0.237 62.994 63.200 0.051 0.000 0.766 207 S HN 0.592 nan 8.310 nan 0.000 0.528 208 K N -0.325 120.141 120.400 0.111 0.000 3.239 208 K HA 0.321 4.642 4.320 0.002 0.000 0.204 208 K C -1.709 175.025 176.600 0.223 0.000 1.126 208 K CA -0.560 55.804 56.287 0.128 0.000 0.948 208 K CB 0.315 32.892 32.500 0.127 0.000 0.818 208 K HN 0.434 nan 8.250 nan 0.000 0.480 209 Y N -0.760 119.546 120.300 0.009 0.000 2.717 209 Y HA 0.179 4.730 4.550 0.001 0.000 0.345 209 Y C -0.408 175.477 175.900 -0.025 0.000 1.187 209 Y CA -0.586 57.517 58.100 0.005 0.000 1.128 209 Y CB 1.293 39.764 38.460 0.017 0.000 1.360 209 Y HN 0.239 nan 8.280 nan 0.000 0.467 210 N N 0.871 119.455 118.700 -0.194 0.000 1.861 210 N HA -0.007 4.734 4.740 0.002 0.000 0.237 210 N C -0.979 174.410 175.510 -0.201 0.000 1.457 210 N CA -0.134 52.857 53.050 -0.099 0.000 0.707 210 N CB 0.214 38.643 38.487 -0.096 0.000 1.074 210 N HN 0.627 nan 8.380 nan 0.000 0.595 211 R N 1.692 121.940 120.500 -0.420 0.000 2.523 211 R HA -0.004 4.337 4.340 0.002 0.000 0.281 211 R C 0.063 176.042 176.300 -0.534 0.000 0.969 211 R CA 0.424 56.239 56.100 -0.475 0.000 1.093 211 R CB 0.407 30.405 30.300 -0.503 0.000 0.917 211 R HN 0.250 nan 8.270 nan 0.000 0.408 212 R N 3.105 123.212 120.500 -0.654 0.000 2.828 212 R HA 0.468 4.809 4.340 0.002 0.000 0.264 212 R C -1.249 174.515 176.300 -0.894 0.000 1.022 212 R CA -0.558 55.245 56.100 -0.495 0.000 1.021 212 R CB 0.888 31.091 30.300 -0.162 0.000 1.163 212 R HN 0.448 nan 8.270 nan 0.000 0.494 213 F N -0.796 119.179 119.950 0.042 0.000 2.629 213 F HA 0.516 5.044 4.527 0.001 0.000 0.316 213 F C -0.596 175.250 175.800 0.077 0.000 1.081 213 F CA -0.691 57.334 58.000 0.040 0.000 0.954 213 F CB 2.648 41.641 39.000 -0.011 0.000 1.337 213 F HN 0.460 nan 8.300 nan 0.000 0.474 214 T N -0.020 114.699 114.554 0.275 0.000 2.956 214 T HA 0.451 4.802 4.350 0.002 0.000 0.312 214 T C -3.165 171.656 174.700 0.201 0.000 1.151 214 T CA -1.769 60.443 62.100 0.187 0.000 1.024 214 T CB 1.990 70.938 68.868 0.132 0.000 1.140 214 T HN 0.310 nan 8.240 nan 0.000 0.473 215 P HA 0.145 nan 4.420 nan 0.000 0.266 215 P C -0.422 177.023 177.300 0.243 0.000 1.215 215 P CA 0.014 63.208 63.100 0.157 0.000 0.763 215 P CB 0.604 32.303 31.700 -0.002 0.000 0.806 216 E N 3.912 124.353 120.200 0.402 0.000 2.232 216 E HA 0.103 4.454 4.350 0.002 0.000 0.296 216 E C 0.638 177.278 176.600 0.067 0.000 1.372 216 E CA -0.613 55.843 56.400 0.093 0.000 1.527 216 E CB -0.010 29.612 29.700 -0.130 0.000 1.424 216 E HN 0.450 nan 8.360 nan 0.000 0.485 217 I N -0.626 120.000 120.570 0.094 0.000 2.668 217 I HA 0.349 4.520 4.170 0.002 0.000 0.285 217 I C -0.098 176.043 176.117 0.041 0.000 1.168 217 I CA 0.216 61.560 61.300 0.073 0.000 1.424 217 I CB -0.315 37.731 38.000 0.077 0.000 1.377 217 I HN 0.087 nan 8.210 nan 0.000 0.560 218 A N 4.934 127.773 122.820 0.032 0.000 2.612 218 A HA 0.794 5.115 4.320 0.002 0.000 0.293 218 A C -0.598 176.999 177.584 0.022 0.000 1.075 218 A CA -0.407 51.642 52.037 0.019 0.000 0.680 218 A CB 0.987 19.987 19.000 -0.000 0.000 1.279 218 A HN 1.357 nan 8.150 nan 0.000 0.411 219 A N 1.283 124.115 122.820 0.019 0.000 2.404 219 A HA 0.672 4.993 4.320 0.002 0.000 0.273 219 A C 0.437 178.029 177.584 0.014 0.000 1.144 219 A CA 0.163 52.212 52.037 0.021 0.000 0.806 219 A CB -0.161 18.851 19.000 0.019 0.000 1.080 219 A HN 1.337 nan 8.150 nan 0.000 0.509 220 R N 2.761 123.271 120.500 0.015 0.000 2.739 220 R HA 0.685 5.026 4.340 0.002 0.000 0.271 220 R C -2.990 173.316 176.300 0.010 0.000 1.010 220 R CA -1.550 54.555 56.100 0.008 0.000 0.897 220 R CB 0.649 30.950 30.300 0.002 0.000 1.236 220 R HN 0.470 nan 8.270 nan 0.000 0.466 221 P HA 0.043 nan 4.420 nan 0.000 0.273 221 P C -1.113 176.188 177.300 0.001 0.000 1.258 221 P CA -0.200 62.902 63.100 0.004 0.000 0.802 221 P CB 0.551 32.252 31.700 0.001 0.000 1.040 222 K N -0.149 120.251 120.400 -0.002 0.000 2.182 222 K HA 0.542 4.863 4.320 0.002 0.000 0.262 222 K C -0.771 175.815 176.600 -0.023 0.000 0.957 222 K CA -0.981 55.300 56.287 -0.011 0.000 0.842 222 K CB 1.915 34.415 32.500 -0.000 0.000 1.099 222 K HN 0.153 nan 8.250 nan 0.000 0.438 223 V N 2.908 122.794 119.914 -0.047 0.000 2.555 223 V HA 0.286 4.407 4.120 0.002 0.000 0.302 223 V C 0.438 176.493 176.094 -0.066 0.000 1.038 223 V CA -1.098 61.173 62.300 -0.049 0.000 0.887 223 V CB 1.361 33.153 31.823 -0.052 0.000 0.991 223 V HN 0.902 nan 8.190 nan 0.000 0.434 224 R N 2.958 123.433 120.500 -0.040 0.000 3.121 224 R HA -0.255 4.086 4.340 0.002 0.000 0.233 224 R C 0.764 177.042 176.300 -0.037 0.000 0.884 224 R CA 1.265 57.346 56.100 -0.032 0.000 0.600 224 R CB -1.949 28.334 30.300 -0.029 0.000 1.023 224 R HN 1.830 nan 8.270 nan 0.000 0.482 225 G N -0.947 107.837 108.800 -0.027 0.000 3.597 225 G HA2 -0.299 3.662 3.960 0.002 0.000 0.202 225 G HA3 -0.299 3.662 3.960 0.002 0.000 0.202 225 G C -0.427 174.464 174.900 -0.014 0.000 1.702 225 G CA -0.011 45.084 45.100 -0.009 0.000 1.354 225 G HN 0.475 nan 8.290 nan 0.000 0.609 226 Q N 1.183 120.942 119.800 -0.069 0.000 2.373 226 Q HA 0.658 4.999 4.340 0.002 0.000 0.255 226 Q C 1.076 177.051 176.000 -0.042 0.000 0.980 226 Q CA 0.513 56.282 55.803 -0.058 0.000 0.882 226 Q CB 1.278 29.863 28.738 -0.254 0.000 1.249 226 Q HN 1.079 nan 8.270 nan 0.000 0.438 227 A N 1.929 124.770 122.820 0.035 0.000 2.197 227 A HA 0.304 4.625 4.320 0.002 0.000 0.210 227 A C 0.972 178.591 177.584 0.058 0.000 1.180 227 A CA 0.546 52.605 52.037 0.037 0.000 0.846 227 A CB 0.135 19.167 19.000 0.054 0.000 0.884 227 A HN 0.659 nan 8.150 nan 0.000 0.487 228 G N -0.496 108.378 108.800 0.124 0.000 2.507 228 G HA2 0.518 4.479 3.960 0.002 0.000 0.271 228 G HA3 0.518 4.479 3.960 0.002 0.000 0.271 228 G C -0.523 174.461 174.900 0.140 0.000 1.189 228 G CA -0.414 44.777 45.100 0.151 0.000 0.859 228 G HN 0.215 nan 8.290 nan 0.000 0.542 229 R N -0.318 120.225 120.500 0.071 0.000 2.686 229 R HA 0.570 4.911 4.340 0.002 0.000 0.286 229 R C -0.473 175.895 176.300 0.113 0.000 0.969 229 R CA -0.532 55.657 56.100 0.147 0.000 0.898 229 R CB 1.875 32.215 30.300 0.066 0.000 1.183 229 R HN 0.469 nan 8.270 nan 0.000 0.456 230 M N 2.990 122.682 119.600 0.154 0.000 2.125 230 M HA 0.431 4.912 4.480 0.002 0.000 0.321 230 M C -0.883 175.114 176.300 -0.506 0.000 0.983 230 M CA -0.845 54.334 55.300 -0.202 0.000 0.934 230 M CB 1.617 34.026 32.600 -0.320 0.000 1.542 230 M HN 0.388 nan 8.290 nan 0.000 0.424 231 N N 2.883 121.351 118.700 -0.387 0.000 2.472 231 N HA 0.326 5.067 4.740 0.002 0.000 0.277 231 N C -1.503 173.478 175.510 -0.881 0.000 1.081 231 N CA 0.024 52.791 53.050 -0.471 0.000 0.973 231 N CB 0.647 39.054 38.487 -0.133 0.000 1.105 231 N HN 0.377 nan 8.380 nan 0.000 0.470 232 Y N 1.646 121.531 120.300 -0.692 0.000 2.323 232 Y HA 0.385 4.937 4.550 0.002 0.000 0.331 232 Y C -0.304 174.916 175.900 -1.134 0.000 1.092 232 Y CA -0.449 57.114 58.100 -0.895 0.000 1.150 232 Y CB 0.766 38.455 38.460 -1.286 0.000 1.200 232 Y HN 0.396 nan 8.280 nan 0.000 0.472 233 Y N 2.073 121.892 120.300 -0.801 0.000 2.536 233 Y HA 0.503 5.054 4.550 0.002 0.000 0.347 233 Y C -0.483 174.858 175.900 -0.933 0.000 1.000 233 Y CA -1.729 55.781 58.100 -0.983 0.000 1.051 233 Y CB 1.762 39.250 38.460 -1.621 0.000 1.259 233 Y HN 0.672 nan 8.280 nan 0.000 0.468 234 W N -0.218 120.796 121.300 -0.476 0.000 3.038 234 W HA 0.799 5.461 4.660 0.002 0.000 0.347 234 W C -1.782 174.815 176.519 0.129 0.000 1.219 234 W CA -1.139 56.143 57.345 -0.105 0.000 1.142 234 W CB 1.573 31.100 29.460 0.111 0.000 1.484 234 W HN 0.619 nan 8.180 nan 0.000 0.586 235 T N 0.723 115.595 114.554 0.531 0.000 2.977 235 T HA 0.393 4.744 4.350 0.002 0.000 0.345 235 T C -1.982 172.999 174.700 0.468 0.000 1.562 235 T CA -0.618 61.670 62.100 0.314 0.000 1.090 235 T CB 1.084 70.011 68.868 0.098 0.000 1.383 235 T HN 0.477 nan 8.240 nan 0.000 0.484 236 L N 4.290 125.766 121.223 0.422 0.000 2.259 236 L HA 0.505 4.846 4.340 0.002 0.000 0.288 236 L C -0.169 176.854 176.870 0.253 0.000 1.051 236 L CA -0.881 54.173 54.840 0.358 0.000 0.824 236 L CB 1.037 43.312 42.059 0.360 0.000 1.206 236 L HN 0.522 nan 8.230 nan 0.000 0.429 237 L N 5.001 126.365 121.223 0.234 0.000 2.385 237 L HA 0.174 4.515 4.340 0.002 0.000 0.281 237 L C 0.219 177.198 176.870 0.182 0.000 1.106 237 L CA 0.076 55.035 54.840 0.199 0.000 0.856 237 L CB 0.127 42.321 42.059 0.225 0.000 1.186 237 L HN 0.464 nan 8.230 nan 0.000 0.453 238 D N 4.650 125.140 120.400 0.150 0.000 2.368 238 D HA 0.008 4.649 4.640 0.002 0.000 0.240 238 D C -0.154 176.210 176.300 0.106 0.000 1.169 238 D CA -0.236 53.837 54.000 0.122 0.000 0.906 238 D CB 0.526 41.387 40.800 0.102 0.000 1.187 238 D HN 0.571 nan 8.370 nan 0.000 0.435 239 Q N -0.445 119.407 119.800 0.086 0.000 2.333 239 Q HA 0.215 4.556 4.340 0.002 0.000 0.299 239 Q C 1.286 177.314 176.000 0.045 0.000 1.067 239 Q CA 0.729 56.570 55.803 0.063 0.000 0.943 239 Q CB 0.429 29.195 28.738 0.047 0.000 1.233 239 Q HN 0.831 nan 8.270 nan 0.000 0.401 240 G N 1.838 110.652 108.800 0.023 0.000 2.257 240 G HA2 -0.310 3.651 3.960 0.002 0.000 0.267 240 G HA3 -0.310 3.651 3.960 0.002 0.000 0.267 240 G C 0.037 174.944 174.900 0.012 0.000 0.984 240 G CA 0.536 45.639 45.100 0.006 0.000 0.626 240 G HN 0.691 nan 8.290 nan 0.000 0.540 241 D N 0.395 120.818 120.400 0.038 0.000 2.354 241 D HA 0.601 5.242 4.640 0.002 0.000 0.247 241 D C 0.118 176.444 176.300 0.042 0.000 1.138 241 D CA 0.421 54.450 54.000 0.048 0.000 0.958 241 D CB 0.853 41.698 40.800 0.075 0.000 1.144 241 D HN 0.031 nan 8.370 nan 0.000 0.458 242 T N 2.304 116.884 114.554 0.044 0.000 2.815 242 T HA 0.373 4.724 4.350 0.002 0.000 0.289 242 T C -0.014 174.737 174.700 0.085 0.000 1.000 242 T CA -0.526 61.603 62.100 0.048 0.000 0.958 242 T CB 0.535 69.417 68.868 0.023 0.000 0.944 242 T HN 0.299 nan 8.240 nan 0.000 0.442 243 I N 3.165 123.825 120.570 0.149 0.000 2.396 243 I HA 0.456 4.627 4.170 0.002 0.000 0.292 243 I C -0.468 175.753 176.117 0.172 0.000 0.999 243 I CA -0.096 61.267 61.300 0.104 0.000 1.310 243 I CB 0.967 39.044 38.000 0.128 0.000 1.404 243 I HN 0.513 nan 8.210 nan 0.000 0.496 244 T N 7.249 121.815 114.554 0.020 0.000 2.812 244 T HA 0.510 4.861 4.350 0.002 0.000 0.282 244 T C -0.792 173.871 174.700 -0.062 0.000 0.990 244 T CA -0.211 61.949 62.100 0.100 0.000 0.960 244 T CB 0.747 69.650 68.868 0.057 0.000 0.948 244 T HN 0.211 nan 8.240 nan 0.000 0.438 245 F N 2.172 122.140 119.950 0.030 0.000 2.507 245 F HA 0.659 5.187 4.527 0.001 0.000 0.327 245 F C 0.561 176.335 175.800 -0.043 0.000 1.068 245 F CA -0.952 57.013 58.000 -0.059 0.000 0.965 245 F CB 1.710 40.660 39.000 -0.084 0.000 1.192 245 F HN 0.623 nan 8.300 nan 0.000 0.476 246 E N 1.072 121.326 120.200 0.090 0.000 2.422 246 E HA 0.780 5.131 4.350 0.002 0.000 0.289 246 E C -2.096 174.425 176.600 -0.131 0.000 0.985 246 E CA -1.177 55.236 56.400 0.022 0.000 0.812 246 E CB 1.678 31.421 29.700 0.072 0.000 1.226 246 E HN 0.816 nan 8.360 nan 0.000 0.419 247 A N 1.124 123.811 122.820 -0.221 0.000 2.605 247 A HA 0.611 4.932 4.320 0.002 0.000 0.294 247 A C -0.041 177.381 177.584 -0.271 0.000 1.062 247 A CA -0.240 51.525 52.037 -0.454 0.000 0.682 247 A CB 1.683 20.509 19.000 -0.290 0.000 1.278 247 A HN 0.838 nan 8.150 nan 0.000 0.410 248 T N -1.491 112.845 114.554 -0.364 0.000 3.105 248 T HA 0.556 4.907 4.350 0.002 0.000 0.253 248 T C 0.796 175.616 174.700 0.200 0.000 1.047 248 T CA 0.640 62.796 62.100 0.095 0.000 0.944 248 T CB -0.217 68.754 68.868 0.171 0.000 1.016 248 T HN 2.491 nan 8.240 nan 0.000 0.544 249 G N 1.069 109.879 108.800 0.016 0.000 2.347 249 G HA2 0.289 4.250 3.960 0.002 0.000 0.321 249 G HA3 0.289 4.250 3.960 0.002 0.000 0.321 249 G C -0.718 173.837 174.900 -0.576 0.000 1.412 249 G CA -0.511 44.352 45.100 -0.394 0.000 0.990 249 G HN 0.108 nan 8.290 nan 0.000 0.637 250 N N -2.220 115.748 118.700 -1.221 0.000 2.776 250 N HA -0.166 4.575 4.740 0.002 0.000 0.250 250 N C -0.182 175.074 175.510 -0.423 0.000 1.112 250 N CA 1.363 53.790 53.050 -1.038 0.000 0.733 250 N CB -1.044 36.986 38.487 -0.761 0.000 1.097 250 N HN 1.311 nan 8.380 nan 0.000 0.558 251 L N 1.058 122.139 121.223 -0.237 0.000 2.305 251 L HA 0.523 4.864 4.340 0.002 0.000 0.284 251 L C -0.241 176.553 176.870 -0.127 0.000 1.013 251 L CA -0.604 54.136 54.840 -0.166 0.000 0.819 251 L CB 0.885 42.834 42.059 -0.183 0.000 1.227 251 L HN 0.028 nan 8.230 nan 0.000 0.417 252 I N 6.048 126.554 120.570 -0.106 0.000 2.268 252 I HA 0.327 4.498 4.170 0.002 0.000 0.290 252 I C 0.841 176.952 176.117 -0.010 0.000 1.125 252 I CA -0.306 60.949 61.300 -0.075 0.000 1.236 252 I CB 0.158 38.107 38.000 -0.084 0.000 1.469 252 I HN 0.788 nan 8.210 nan 0.000 0.512 253 A N 8.941 131.667 122.820 -0.157 0.000 2.520 253 A HA 0.375 4.696 4.320 0.002 0.000 0.235 253 A C -2.246 175.350 177.584 0.020 0.000 1.065 253 A CA -0.634 51.269 52.037 -0.224 0.000 0.764 253 A CB -0.502 18.101 19.000 -0.663 0.000 1.002 253 A HN 0.391 nan 8.150 nan 0.000 0.502 254 P HA 0.065 nan 4.420 nan 0.000 0.271 254 P C -0.130 177.352 177.300 0.305 0.000 1.216 254 P CA -0.081 63.100 63.100 0.136 0.000 0.771 254 P CB 0.554 32.221 31.700 -0.054 0.000 0.864 255 W N 4.168 125.492 121.300 0.041 0.000 3.127 255 W HA 0.258 4.919 4.660 0.002 0.000 0.248 255 W C -0.564 175.778 176.519 -0.295 0.000 1.058 255 W CA 0.848 58.206 57.345 0.022 0.000 1.783 255 W CB -0.367 29.198 29.460 0.174 0.000 1.030 255 W HN 0.225 nan 8.180 nan 0.000 0.653 256 Y N 0.376 120.536 120.300 -0.233 0.000 2.468 256 Y HA 0.632 5.183 4.550 0.002 0.000 0.342 256 Y C 0.345 175.749 175.900 -0.826 0.000 1.021 256 Y CA -0.639 57.076 58.100 -0.642 0.000 1.079 256 Y CB 1.682 39.717 38.460 -0.710 0.000 1.226 256 Y HN -0.060 nan 8.280 nan 0.000 0.460 257 A N 2.021 124.193 122.820 -1.079 0.000 2.527 257 A HA 0.873 5.195 4.320 0.002 0.000 0.293 257 A C -2.035 174.825 177.584 -1.208 0.000 1.117 257 A CA -0.699 50.696 52.037 -1.070 0.000 0.723 257 A CB 0.946 19.370 19.000 -0.959 0.000 1.313 257 A HN 0.536 nan 8.150 nan 0.000 0.411 258 F N 0.285 120.039 119.950 -0.327 0.000 2.482 258 F HA 0.649 5.177 4.527 0.002 0.000 0.331 258 F C 0.669 176.433 175.800 -0.060 0.000 1.115 258 F CA -0.514 57.289 58.000 -0.329 0.000 0.955 258 F CB 2.188 40.746 39.000 -0.737 0.000 1.136 258 F HN 0.653 nan 8.300 nan 0.000 0.452 259 A N 4.750 127.697 122.820 0.211 0.000 2.252 259 A HA 0.795 5.116 4.320 0.002 0.000 0.309 259 A C -0.958 176.701 177.584 0.125 0.000 1.285 259 A CA -0.446 51.707 52.037 0.193 0.000 0.900 259 A CB -0.034 19.034 19.000 0.113 0.000 1.157 259 A HN 0.697 nan 8.150 nan 0.000 0.536 260 L N 0.059 121.381 121.223 0.165 0.000 2.303 260 L HA 0.688 5.029 4.340 0.002 0.000 0.256 260 L C -0.584 176.363 176.870 0.128 0.000 1.034 260 L CA -1.058 53.897 54.840 0.192 0.000 0.832 260 L CB 1.479 43.750 42.059 0.353 0.000 1.403 260 L HN 0.496 nan 8.230 nan 0.000 0.419 261 N N 0.175 118.926 118.700 0.086 0.000 2.573 261 N HA 0.390 5.131 4.740 0.002 0.000 0.262 261 N C -1.311 174.193 175.510 -0.009 0.000 1.029 261 N CA -0.700 52.372 53.050 0.037 0.000 0.882 261 N CB 1.230 39.728 38.487 0.019 0.000 1.204 261 N HN 0.536 nan 8.380 nan 0.000 0.519 262 K N 0.801 121.205 120.400 0.007 0.000 2.205 262 K HA 0.270 4.591 4.320 0.002 0.000 0.279 262 K C 0.821 177.405 176.600 -0.028 0.000 1.027 262 K CA -0.439 55.832 56.287 -0.026 0.000 0.932 262 K CB 1.724 34.231 32.500 0.013 0.000 1.032 262 K HN 0.503 nan 8.250 nan 0.000 0.466 263 G N 1.060 109.827 108.800 -0.055 0.000 2.568 263 G HA2 -0.068 3.893 3.960 0.002 0.000 0.212 263 G HA3 -0.068 3.893 3.960 0.002 0.000 0.212 263 G C 0.800 175.687 174.900 -0.022 0.000 1.821 263 G CA 0.283 45.360 45.100 -0.039 0.000 0.904 263 G HN 0.548 nan 8.290 nan 0.000 0.566 264 S N -0.109 115.575 115.700 -0.027 0.000 3.798 264 S HA 0.443 4.914 4.470 0.002 0.000 0.185 264 S C -1.350 173.243 174.600 -0.011 0.000 0.882 264 S CA 0.751 58.943 58.200 -0.013 0.000 1.488 264 S CB 0.526 63.719 63.200 -0.012 0.000 0.639 264 S HN 0.664 nan 8.310 nan 0.000 0.687 265 D N 0.507 120.901 120.400 -0.009 0.000 2.521 265 D HA 0.322 4.963 4.640 0.002 0.000 0.195 265 D C -0.235 176.065 176.300 -0.000 0.000 1.286 265 D CA -0.371 53.627 54.000 -0.003 0.000 0.854 265 D CB 0.650 41.452 40.800 0.003 0.000 1.723 265 D HN 0.392 nan 8.370 nan 0.000 0.550 266 S N 1.871 117.579 115.700 0.014 0.000 3.997 266 S HA 0.948 5.419 4.470 0.002 0.000 0.204 266 S C 0.794 175.400 174.600 0.010 0.000 1.001 266 S CA 0.130 58.340 58.200 0.017 0.000 1.662 266 S CB 0.776 64.015 63.200 0.066 0.000 0.765 266 S HN 1.073 nan 8.310 nan 0.000 0.681 267 G N -0.422 108.395 108.800 0.029 0.000 2.731 267 G HA2 0.609 4.570 3.960 0.002 0.000 0.309 267 G HA3 0.609 4.570 3.960 0.002 0.000 0.309 267 G C -1.866 173.049 174.900 0.025 0.000 1.273 267 G CA -0.906 44.193 45.100 -0.003 0.000 0.798 267 G HN 0.650 nan 8.290 nan 0.000 0.509 268 I N 1.699 122.252 120.570 -0.028 0.000 2.437 268 I HA 0.303 4.474 4.170 0.002 0.000 0.279 268 I C -0.507 175.584 176.117 -0.045 0.000 1.028 268 I CA -0.581 60.700 61.300 -0.031 0.000 1.142 268 I CB 1.452 39.397 38.000 -0.092 0.000 1.266 268 I HN 0.126 nan 8.210 nan 0.000 0.461 269 I N 4.718 125.291 120.570 0.006 0.000 2.529 269 I HA 0.104 4.275 4.170 0.002 0.000 0.284 269 I C 0.804 176.890 176.117 -0.050 0.000 1.082 269 I CA 0.320 61.584 61.300 -0.060 0.000 1.406 269 I CB 1.476 39.441 38.000 -0.059 0.000 1.405 269 I HN 0.490 nan 8.210 nan 0.000 0.548 270 T N 4.314 118.820 114.554 -0.079 0.000 2.864 270 T HA 0.625 4.976 4.350 0.002 0.000 0.310 270 T C -0.467 174.201 174.700 -0.053 0.000 1.040 270 T CA -0.460 61.602 62.100 -0.063 0.000 0.977 270 T CB 0.408 69.241 68.868 -0.058 0.000 0.976 270 T HN 0.762 nan 8.240 nan 0.000 0.459 271 S N 2.596 118.270 115.700 -0.043 0.000 2.537 271 S HA 0.396 4.867 4.470 0.002 0.000 0.271 271 S C -0.749 173.834 174.600 -0.028 0.000 1.148 271 S CA -0.803 57.383 58.200 -0.024 0.000 0.868 271 S CB 1.570 64.755 63.200 -0.024 0.000 1.115 271 S HN 0.482 nan 8.310 nan 0.000 0.461 272 D N 1.633 122.023 120.400 -0.018 0.000 2.319 272 D HA 0.417 5.058 4.640 0.002 0.000 0.230 272 D C 0.842 177.127 176.300 -0.026 0.000 1.094 272 D CA 0.413 54.397 54.000 -0.026 0.000 0.856 272 D CB 0.282 41.071 40.800 -0.019 0.000 0.915 272 D HN 0.833 nan 8.370 nan 0.000 0.517 273 A N 1.332 124.140 122.820 -0.021 0.000 2.425 273 A HA 0.407 4.728 4.320 0.002 0.000 0.249 273 A C -2.095 175.464 177.584 -0.041 0.000 1.084 273 A CA -1.070 50.958 52.037 -0.014 0.000 0.781 273 A CB 0.150 19.150 19.000 -0.000 0.000 1.019 273 A HN -0.029 nan 8.150 nan 0.000 0.490 274 P HA 0.221 nan 4.420 nan 0.000 0.269 274 P C -0.845 176.313 177.300 -0.236 0.000 1.217 274 P CA -0.024 62.986 63.100 -0.150 0.000 0.783 274 P CB 0.501 32.144 31.700 -0.095 0.000 0.898 275 V N 3.367 123.045 119.914 -0.393 0.000 2.448 275 V HA 0.375 4.496 4.120 0.002 0.000 0.295 275 V C 0.035 175.820 176.094 -0.516 0.000 1.025 275 V CA -0.324 61.786 62.300 -0.315 0.000 0.859 275 V CB 0.934 32.634 31.823 -0.204 0.000 0.988 275 V HN 0.596 nan 8.190 nan 0.000 0.431 276 H N 2.662 121.734 119.070 0.003 0.000 2.908 276 H HA 0.354 4.911 4.556 0.002 0.000 0.350 276 H C 0.147 175.478 175.328 0.005 0.000 1.217 276 H CA -0.905 55.145 56.048 0.003 0.000 1.168 276 H CB 1.688 31.456 29.762 0.010 0.000 1.891 276 H HN 0.507 nan 8.280 nan 0.000 0.566 277 N N 0.498 119.295 118.700 0.160 0.000 2.485 277 N HA -0.002 4.739 4.740 0.002 0.000 0.199 277 N C -0.129 175.422 175.510 0.069 0.000 1.236 277 N CA -0.075 53.023 53.050 0.081 0.000 0.852 277 N CB -0.359 38.162 38.487 0.057 0.000 1.018 277 N HN 0.408 nan 8.380 nan 0.000 0.457 278 c N -1.414 117.240 118.600 0.089 0.000 2.649 278 c HA 0.503 5.074 4.570 0.002 0.000 0.377 278 c C 0.622 174.748 174.090 0.060 0.000 1.321 278 c CA -1.337 55.032 56.329 0.066 0.000 2.368 278 c CB 0.720 43.275 42.510 0.076 0.000 2.597 278 c HN 0.295 nan 8.230 nan 0.000 0.678 279 D N -0.996 119.432 120.400 0.046 0.000 2.449 279 D HA 0.780 5.421 4.640 0.002 0.000 0.250 279 D C -0.460 175.864 176.300 0.039 0.000 1.050 279 D CA 0.159 54.185 54.000 0.043 0.000 1.024 279 D CB 2.237 43.055 40.800 0.031 0.000 1.218 279 D HN 0.958 nan 8.370 nan 0.000 0.566 280 T N -0.574 114.000 114.554 0.034 0.000 2.831 280 T HA 0.266 4.617 4.350 0.002 0.000 0.333 280 T C -0.479 174.226 174.700 0.007 0.000 1.684 280 T CA -0.479 61.632 62.100 0.019 0.000 1.049 280 T CB 0.935 69.813 68.868 0.016 0.000 1.518 280 T HN 0.321 nan 8.240 nan 0.000 0.491 281 K N 0.266 120.663 120.400 -0.005 0.000 2.367 281 K HA 0.341 4.662 4.320 0.002 0.000 0.195 281 K C 0.130 176.710 176.600 -0.033 0.000 1.060 281 K CA 0.051 56.329 56.287 -0.014 0.000 1.022 281 K CB 0.689 33.181 32.500 -0.013 0.000 0.894 281 K HN 0.491 nan 8.250 nan 0.000 0.540 282 c N 1.743 120.319 118.600 -0.039 0.000 2.397 282 c HA 0.429 5.000 4.570 0.002 0.000 0.325 282 c C -1.438 172.599 174.090 -0.089 0.000 1.201 282 c CA -0.555 55.737 56.329 -0.063 0.000 1.377 282 c CB 0.837 43.325 42.510 -0.038 0.000 2.038 282 c HN 0.290 nan 8.230 nan 0.000 0.457 283 Q N 3.268 122.969 119.800 -0.166 0.000 2.342 283 Q HA 0.807 5.148 4.340 0.002 0.000 0.267 283 Q C -0.127 175.712 176.000 -0.268 0.000 1.038 283 Q CA 0.040 55.705 55.803 -0.231 0.000 0.832 283 Q CB 1.980 30.471 28.738 -0.412 0.000 1.323 283 Q HN 0.929 nan 8.270 nan 0.000 0.448 284 T N 0.034 114.438 114.554 -0.250 0.000 2.887 284 T HA 0.592 4.943 4.350 0.002 0.000 0.292 284 T C -2.168 172.314 174.700 -0.363 0.000 1.087 284 T CA -1.967 59.930 62.100 -0.338 0.000 1.009 284 T CB 1.425 70.118 68.868 -0.291 0.000 1.203 284 T HN 0.379 nan 8.240 nan 0.000 0.518 285 P HA -0.045 nan 4.420 nan 0.000 0.216 285 P C 1.115 178.341 177.300 -0.123 0.000 1.150 285 P CA 1.377 64.261 63.100 -0.360 0.000 0.837 285 P CB -0.109 31.267 31.700 -0.540 0.000 0.786 286 H N -2.091 116.797 119.070 -0.303 0.000 2.502 286 H HA 0.257 4.814 4.556 0.002 0.000 0.283 286 H C 1.073 176.108 175.328 -0.487 0.000 1.015 286 H CA 0.131 55.943 56.048 -0.393 0.000 1.298 286 H CB 0.192 29.621 29.762 -0.556 0.000 1.411 286 H HN 0.177 nan 8.280 nan 0.000 0.556 287 G N -0.538 108.118 108.800 -0.240 0.000 2.321 287 G HA2 0.365 4.326 3.960 0.002 0.000 0.298 287 G HA3 0.365 4.326 3.960 0.002 0.000 0.298 287 G C -1.542 173.341 174.900 -0.028 0.000 1.385 287 G CA -0.495 44.563 45.100 -0.070 0.000 0.856 287 G HN 0.306 nan 8.290 nan 0.000 0.584 288 A N -0.270 122.574 122.820 0.041 0.000 2.407 288 A HA 0.683 5.004 4.320 0.002 0.000 0.248 288 A C 0.259 177.884 177.584 0.068 0.000 1.082 288 A CA -0.034 52.019 52.037 0.026 0.000 0.785 288 A CB 0.155 19.177 19.000 0.038 0.000 1.020 288 A HN 0.766 nan 8.150 nan 0.000 0.489 289 I N 0.725 121.319 120.570 0.040 0.000 2.982 289 I HA 0.288 4.459 4.170 0.002 0.000 0.312 289 I C 0.169 176.310 176.117 0.039 0.000 1.041 289 I CA -0.897 60.442 61.300 0.064 0.000 1.053 289 I CB 1.708 39.742 38.000 0.057 0.000 1.248 289 I HN 0.809 nan 8.210 nan 0.000 0.471 290 N N 0.838 119.562 118.700 0.041 0.000 2.499 290 N HA 0.163 4.904 4.740 0.002 0.000 0.281 290 N C -0.495 175.022 175.510 0.011 0.000 1.098 290 N CA 0.187 53.251 53.050 0.024 0.000 0.979 290 N CB 0.898 39.399 38.487 0.024 0.000 1.121 290 N HN 0.394 nan 8.380 nan 0.000 0.466 291 S N 1.622 117.321 115.700 -0.001 0.000 2.560 291 S HA 0.183 4.654 4.470 0.002 0.000 0.227 291 S C 0.327 174.912 174.600 -0.024 0.000 1.280 291 S CA -0.463 57.728 58.200 -0.015 0.000 1.260 291 S CB 0.030 63.219 63.200 -0.018 0.000 1.002 291 S HN 0.695 nan 8.310 nan 0.000 0.509 292 T N 0.967 115.508 114.554 -0.022 0.000 3.151 292 T HA 0.311 4.662 4.350 0.002 0.000 0.239 292 T C 0.659 175.329 174.700 -0.049 0.000 0.979 292 T CA -0.062 62.020 62.100 -0.030 0.000 1.194 292 T CB -0.016 68.843 68.868 -0.015 0.000 0.982 292 T HN 0.257 nan 8.240 nan 0.000 0.428 293 L N 3.571 124.771 121.223 -0.037 0.000 2.483 293 L HA 0.149 4.490 4.340 0.002 0.000 0.276 293 L C -1.075 175.705 176.870 -0.151 0.000 1.213 293 L CA -1.289 53.518 54.840 -0.055 0.000 0.843 293 L CB 0.220 42.282 42.059 0.005 0.000 1.107 293 L HN 0.134 nan 8.230 nan 0.000 0.487 294 P HA -0.054 nan 4.420 nan 0.000 0.233 294 P C -0.316 176.378 177.300 -1.009 0.000 1.167 294 P CA 1.086 63.759 63.100 -0.712 0.000 0.770 294 P CB 0.187 31.316 31.700 -0.952 0.000 0.837 295 F N -0.537 119.412 119.950 -0.002 0.000 2.599 295 F HA 0.584 5.112 4.527 0.002 0.000 0.311 295 F C 0.181 175.981 175.800 0.000 0.000 1.076 295 F CA -0.998 56.997 58.000 -0.009 0.000 0.937 295 F CB 1.767 40.748 39.000 -0.033 0.000 1.282 295 F HN -0.291 nan 8.300 nan 0.000 0.460 296 Q N 1.968 121.886 119.800 0.197 0.000 2.418 296 Q HA 0.362 4.703 4.340 0.002 0.000 0.282 296 Q C -1.750 174.312 176.000 0.104 0.000 1.044 296 Q CA -0.690 55.199 55.803 0.143 0.000 0.813 296 Q CB 2.327 31.152 28.738 0.146 0.000 1.428 296 Q HN 0.849 nan 8.270 nan 0.000 0.402 297 N N 1.584 120.351 118.700 0.111 0.000 2.305 297 N HA 0.096 4.837 4.740 0.002 0.000 0.248 297 N C 0.301 175.967 175.510 0.261 0.000 1.290 297 N CA 0.057 53.159 53.050 0.086 0.000 0.873 297 N CB 0.262 38.726 38.487 -0.038 0.000 1.261 297 N HN 0.245 nan 8.380 nan 0.000 0.504 298 V N -0.402 119.677 119.914 0.274 0.000 2.488 298 V HA 0.049 4.170 4.120 0.002 0.000 0.246 298 V C 0.160 176.373 176.094 0.199 0.000 1.046 298 V CA 1.411 63.862 62.300 0.253 0.000 1.053 298 V CB -0.858 31.105 31.823 0.233 0.000 0.679 298 V HN 0.664 nan 8.190 nan 0.000 0.458 299 H N -2.449 116.649 119.070 0.047 0.000 3.136 299 H HA 0.210 4.767 4.556 0.002 0.000 0.313 299 H C -2.575 172.445 175.328 -0.513 0.000 1.103 299 H CA -0.858 55.037 56.048 -0.256 0.000 1.437 299 H CB 2.097 31.644 29.762 -0.358 0.000 2.063 299 H HN -0.187 nan 8.280 nan 0.000 0.495 300 P HA -0.086 nan 4.420 nan 0.000 0.216 300 P C 0.048 177.209 177.300 -0.233 0.000 1.153 300 P CA 0.891 63.440 63.100 -0.918 0.000 0.848 300 P CB 0.337 31.516 31.700 -0.868 0.000 0.787 301 I N 0.993 121.609 120.570 0.077 0.000 2.329 301 I HA 0.124 4.295 4.170 0.002 0.000 0.295 301 I C 0.809 176.820 176.117 -0.176 0.000 1.109 301 I CA 0.262 61.537 61.300 -0.040 0.000 1.297 301 I CB -0.975 37.002 38.000 -0.038 0.000 1.433 301 I HN 0.028 nan 8.210 nan 0.000 0.509 302 T N 4.704 119.172 114.554 -0.144 0.000 2.901 302 T HA 0.837 5.188 4.350 0.002 0.000 0.293 302 T C -0.457 174.148 174.700 -0.159 0.000 1.084 302 T CA -0.782 61.217 62.100 -0.168 0.000 1.008 302 T CB 2.440 71.248 68.868 -0.100 0.000 1.170 302 T HN 0.237 nan 8.240 nan 0.000 0.509 303 I N 1.050 121.503 120.570 -0.195 0.000 2.499 303 I HA 0.682 4.853 4.170 0.002 0.000 0.288 303 I C 0.709 176.735 176.117 -0.152 0.000 1.048 303 I CA -0.366 60.825 61.300 -0.182 0.000 1.062 303 I CB 1.488 39.328 38.000 -0.267 0.000 1.238 303 I HN 1.316 nan 8.210 nan 0.000 0.426 304 G N 4.996 113.739 108.800 -0.095 0.000 2.306 304 G HA2 -0.088 3.873 3.960 0.002 0.000 0.262 304 G HA3 -0.088 3.873 3.960 0.002 0.000 0.262 304 G C -1.132 173.740 174.900 -0.047 0.000 1.263 304 G CA -0.818 44.242 45.100 -0.067 0.000 1.088 304 G HN 0.572 nan 8.290 nan 0.000 0.489 305 E N 0.156 120.333 120.200 -0.038 0.000 2.014 305 E HA 0.529 4.880 4.350 0.002 0.000 0.275 305 E C -0.217 176.364 176.600 -0.032 0.000 0.997 305 E CA -0.335 56.047 56.400 -0.031 0.000 0.804 305 E CB 0.621 30.305 29.700 -0.027 0.000 1.090 305 E HN 0.649 nan 8.360 nan 0.000 0.401 306 c N 3.515 122.099 118.600 -0.028 0.000 2.630 306 c HA 0.580 5.151 4.570 0.002 0.000 0.346 306 c C -2.168 171.912 174.090 -0.017 0.000 1.245 306 c CA -1.699 54.618 56.329 -0.019 0.000 1.804 306 c CB 0.950 43.452 42.510 -0.012 0.000 2.279 306 c HN 0.572 nan 8.230 nan 0.000 0.498 307 P HA 0.213 nan 4.420 nan 0.000 0.280 307 P C -0.786 176.537 177.300 0.039 0.000 1.244 307 P CA -0.255 62.830 63.100 -0.026 0.000 0.784 307 P CB 0.406 32.102 31.700 -0.006 0.000 0.913 308 K N 2.461 122.879 120.400 0.029 0.000 2.484 308 K HA -0.026 4.295 4.320 0.002 0.000 0.280 308 K C -0.101 176.628 176.600 0.214 0.000 1.013 308 K CA 0.260 56.628 56.287 0.135 0.000 1.029 308 K CB -0.259 32.343 32.500 0.170 0.000 0.902 308 K HN 0.492 nan 8.250 nan 0.000 0.481 309 Y N 3.124 123.477 120.300 0.089 0.000 2.377 309 Y HA 0.230 4.781 4.550 0.002 0.000 0.330 309 Y C -0.096 175.849 175.900 0.075 0.000 1.108 309 Y CA -0.440 57.705 58.100 0.075 0.000 1.308 309 Y CB 0.598 39.081 38.460 0.038 0.000 1.216 309 Y HN 0.284 nan 8.280 nan 0.000 0.518 310 V N 3.186 122.658 119.914 -0.737 0.000 2.925 310 V HA 0.465 4.586 4.120 0.002 0.000 0.311 310 V C -0.101 175.564 176.094 -0.716 0.000 1.104 310 V CA -1.396 60.556 62.300 -0.581 0.000 0.954 310 V CB 2.044 33.691 31.823 -0.294 0.000 1.022 310 V HN 0.619 nan 8.190 nan 0.000 0.427 311 K N 0.972 121.112 120.400 -0.434 0.000 2.525 311 K HA 0.238 4.559 4.320 0.002 0.000 0.192 311 K C 0.881 177.370 176.600 -0.185 0.000 1.029 311 K CA 0.349 56.477 56.287 -0.265 0.000 1.029 311 K CB -0.343 32.080 32.500 -0.130 0.000 0.814 311 K HN 0.764 nan 8.250 nan 0.000 0.503 312 S N -0.241 115.335 115.700 -0.205 0.000 2.589 312 S HA 0.045 4.516 4.470 0.002 0.000 0.265 312 S C 1.329 175.869 174.600 -0.099 0.000 1.342 312 S CA 0.373 58.485 58.200 -0.146 0.000 1.005 312 S CB 1.015 64.111 63.200 -0.173 0.000 0.909 312 S HN 0.535 nan 8.310 nan 0.000 0.555 313 T N -2.102 112.412 114.554 -0.067 0.000 2.954 313 T HA 0.313 4.664 4.350 0.002 0.000 0.252 313 T C 0.084 174.767 174.700 -0.027 0.000 0.983 313 T CA -0.278 61.801 62.100 -0.035 0.000 0.941 313 T CB 0.016 68.870 68.868 -0.025 0.000 1.141 313 T HN 0.501 nan 8.240 nan 0.000 0.500 314 K N 1.117 121.493 120.400 -0.040 0.000 2.652 314 K HA 0.543 4.864 4.320 0.002 0.000 0.249 314 K C -1.846 174.727 176.600 -0.045 0.000 0.986 314 K CA -0.731 55.537 56.287 -0.031 0.000 0.867 314 K CB 1.360 33.846 32.500 -0.024 0.000 1.201 314 K HN 0.182 nan 8.250 nan 0.000 0.450 315 L N 5.010 126.214 121.223 -0.032 0.000 2.529 315 L HA 0.411 4.752 4.340 0.002 0.000 0.246 315 L C -0.405 176.468 176.870 0.004 0.000 1.394 315 L CA -0.616 54.201 54.840 -0.038 0.000 0.906 315 L CB 1.121 43.141 42.059 -0.065 0.000 1.170 315 L HN 0.479 nan 8.230 nan 0.000 0.501 316 R N 2.412 122.913 120.500 0.001 0.000 2.265 316 R HA 0.553 4.894 4.340 0.002 0.000 0.319 316 R C -0.568 175.742 176.300 0.017 0.000 1.006 316 R CA -0.362 55.747 56.100 0.015 0.000 0.880 316 R CB 1.473 31.779 30.300 0.010 0.000 1.077 316 R HN 0.381 nan 8.270 nan 0.000 0.454 317 M N 4.116 123.734 119.600 0.029 0.000 2.268 317 M HA 0.434 4.915 4.480 0.002 0.000 0.344 317 M C -0.729 175.590 176.300 0.031 0.000 1.106 317 M CA -0.441 54.877 55.300 0.029 0.000 1.010 317 M CB 1.600 34.223 32.600 0.039 0.000 1.649 317 M HN 0.798 nan 8.290 nan 0.000 0.443 318 A N 3.061 125.896 122.820 0.025 0.000 2.462 318 A HA 0.447 4.768 4.320 0.002 0.000 0.243 318 A C 0.728 178.337 177.584 0.041 0.000 1.076 318 A CA 0.226 52.282 52.037 0.032 0.000 0.773 318 A CB -0.004 19.008 19.000 0.019 0.000 1.010 318 A HN 0.994 nan 8.150 nan 0.000 0.493 319 T N -0.265 114.328 114.554 0.065 0.000 3.010 319 T HA 0.387 4.738 4.350 0.002 0.000 0.252 319 T C 1.029 175.787 174.700 0.096 0.000 0.963 319 T CA 0.631 62.770 62.100 0.066 0.000 0.952 319 T CB -0.381 68.524 68.868 0.063 0.000 1.182 319 T HN 1.043 nan 8.240 nan 0.000 0.495 320 G N 1.943 110.838 108.800 0.158 0.000 2.606 320 G HA2 0.706 4.667 3.960 0.002 0.000 0.262 320 G HA3 0.706 4.667 3.960 0.002 0.000 0.262 320 G C -0.508 174.451 174.900 0.098 0.000 1.394 320 G CA -1.021 44.208 45.100 0.215 0.000 1.044 320 G HN 0.635 nan 8.290 nan 0.000 0.553 321 L N -2.813 118.459 121.223 0.083 0.000 2.298 321 L HA 0.699 5.040 4.340 0.002 0.000 0.268 321 L C 0.458 177.321 176.870 -0.012 0.000 1.010 321 L CA -1.391 53.455 54.840 0.010 0.000 0.812 321 L CB 1.024 43.070 42.059 -0.022 0.000 1.331 321 L HN 0.267 nan 8.230 nan 0.000 0.450 322 R N 1.391 121.858 120.500 -0.055 0.000 2.523 322 R HA -0.053 4.288 4.340 0.002 0.000 0.281 322 R C -0.547 175.754 176.300 0.001 0.000 0.969 322 R CA 0.199 56.275 56.100 -0.041 0.000 1.093 322 R CB -0.137 30.121 30.300 -0.071 0.000 0.917 322 R HN 0.563 nan 8.270 nan 0.000 0.408 323 N N 3.818 122.518 118.700 0.000 0.000 2.439 323 N HA 0.207 4.948 4.740 0.002 0.000 0.249 323 N C -1.011 174.512 175.510 0.022 0.000 1.003 323 N CA -0.264 52.788 53.050 0.003 0.000 0.942 323 N CB 0.577 39.041 38.487 -0.038 0.000 1.115 323 N HN 0.436 nan 8.380 nan 0.000 0.505 324 I N 5.150 125.756 120.570 0.060 0.000 2.623 324 I HA 0.297 4.468 4.170 0.002 0.000 0.275 324 I C -1.855 174.264 176.117 0.003 0.000 1.108 324 I CA -1.424 59.908 61.300 0.053 0.000 1.120 324 I CB 1.297 39.373 38.000 0.126 0.000 1.249 324 I HN 0.392 nan 8.210 nan 0.000 0.500 325 P HA 0.311 nan 4.420 nan 0.000 0.330 325 P C 0.005 177.277 177.300 -0.048 0.000 1.414 325 P CA -0.208 62.858 63.100 -0.057 0.000 0.878 325 P CB 0.280 31.945 31.700 -0.058 0.000 2.176 326 S N -2.076 113.598 115.700 -0.044 0.000 3.294 326 S HA -0.124 4.347 4.470 0.002 0.000 0.853 326 S C -0.692 173.883 174.600 -0.042 0.000 1.111 326 S CA 0.077 58.255 58.200 -0.036 0.000 1.104 326 S CB -1.094 62.090 63.200 -0.026 0.000 0.765 326 S HN 0.450 nan 8.310 nan 0.000 0.265 327 I N 0.000 120.549 120.570 -0.035 0.000 2.984 327 I HA 0.000 4.171 4.170 0.002 0.000 0.288 327 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 327 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494