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 1ruz_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTASSWSYIV ETSNSENGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETKG VTAAcSYAGA SSFYRNLLWL DATA SEQUENCE TKKGSSYPKL SKSYVNNKGK EVLVLWGVHH PPTGTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR DQAGRMNYYW TLLEPGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNRGS GSGIITSDAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVRSTK LRMATGLRNI PAR 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 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N -1.230 113.322 114.554 -0.003 0.000 2.778 6 T HA 0.892 5.242 4.350 0.000 0.000 0.293 6 T C -0.718 173.980 174.700 -0.003 0.000 1.144 6 T CA -0.849 61.249 62.100 -0.003 0.000 1.010 6 T CB 1.962 70.827 68.868 -0.004 0.000 1.325 6 T HN 0.419 nan 8.240 nan 0.000 0.515 7 I N -0.107 120.461 120.570 -0.003 0.000 2.743 7 I HA 0.585 4.755 4.170 0.000 0.000 0.292 7 I C -1.654 174.460 176.117 -0.004 0.000 1.343 7 I CA -0.645 60.653 61.300 -0.003 0.000 1.038 7 I CB 1.374 39.374 38.000 -0.000 0.000 1.311 7 I HN 1.033 nan 8.210 nan 0.000 0.426 8 C N 6.581 125.877 119.300 -0.007 0.000 2.707 8 C HA 0.668 5.128 4.460 0.000 0.000 0.313 8 C C -0.505 174.481 174.990 -0.007 0.000 1.209 8 C CA -0.610 58.402 59.018 -0.010 0.000 1.635 8 C CB 1.395 29.122 27.740 -0.021 0.000 2.206 8 C HN 0.473 nan 8.230 nan 0.000 0.485 9 I N 2.342 122.911 120.570 -0.001 0.000 2.354 9 I HA 0.717 4.887 4.170 0.000 0.000 0.292 9 I C 0.718 176.836 176.117 0.002 0.000 0.989 9 I CA 0.705 62.012 61.300 0.012 0.000 1.188 9 I CB 1.082 39.100 38.000 0.030 0.000 1.342 9 I HN 0.919 nan 8.210 nan 0.000 0.457 10 G N 4.701 113.497 108.800 -0.007 0.000 2.827 10 G HA2 0.713 4.674 3.960 0.000 0.000 0.296 10 G HA3 0.713 4.674 3.960 0.000 0.000 0.296 10 G C -1.925 172.982 174.900 0.012 0.000 1.362 10 G CA -0.516 44.527 45.100 -0.094 0.000 0.809 10 G HN 0.411 nan 8.290 nan 0.000 0.522 11 Y N -1.847 118.470 120.300 0.029 0.000 2.524 11 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 11 Y C 0.004 175.942 175.900 0.065 0.000 1.005 11 Y CA -1.580 56.550 58.100 0.051 0.000 1.025 11 Y CB 0.658 39.142 38.460 0.040 0.000 1.275 11 Y HN 0.867 nan 8.280 nan 0.000 0.460 12 H N 1.718 120.900 119.070 0.188 0.000 3.025 12 H HA 0.446 5.002 4.556 0.000 0.000 0.365 12 H C -0.680 174.755 175.328 0.178 0.000 1.204 12 H CA 1.057 57.186 56.048 0.135 0.000 1.406 12 H CB 0.389 30.227 29.762 0.126 0.000 1.355 12 H HN 1.137 nan 8.280 nan 0.000 0.610 13 A N 2.694 124.915 122.820 -0.997 0.000 2.583 13 A HA 0.503 4.823 4.320 0.000 0.000 0.292 13 A C -1.271 175.958 177.584 -0.593 0.000 1.045 13 A CA -0.344 51.364 52.037 -0.547 0.000 0.672 13 A CB 1.050 19.936 19.000 -0.190 0.000 1.283 13 A HN 1.154 nan 8.150 nan 0.000 0.419 14 N N -0.635 117.918 118.700 -0.246 0.000 3.441 14 N HA 0.224 4.965 4.740 0.000 0.000 0.313 14 N C -0.125 175.352 175.510 -0.055 0.000 1.526 14 N CA -0.113 52.870 53.050 -0.112 0.000 0.871 14 N CB 0.103 38.580 38.487 -0.017 0.000 1.779 14 N HN 0.504 nan 8.380 nan 0.000 0.529 15 N N -0.811 117.870 118.700 -0.032 0.000 2.461 15 N HA -0.025 4.715 4.740 0.000 0.000 0.188 15 N C -0.270 175.224 175.510 -0.028 0.000 1.134 15 N CA -0.066 52.969 53.050 -0.025 0.000 0.878 15 N CB -0.050 38.427 38.487 -0.017 0.000 0.972 15 N HN 0.514 nan 8.380 nan 0.000 0.456 16 S N 0.905 116.582 115.700 -0.039 0.000 2.558 16 S HA 0.012 4.482 4.470 0.000 0.000 0.291 16 S C 1.085 175.668 174.600 -0.027 0.000 1.306 16 S CA 0.433 58.606 58.200 -0.045 0.000 1.056 16 S CB 0.379 63.534 63.200 -0.074 0.000 0.836 16 S HN 0.542 nan 8.310 nan 0.000 0.504 17 T N 0.435 114.975 114.554 -0.023 0.000 3.091 17 T HA 0.261 4.611 4.350 0.000 0.000 0.277 17 T C -0.376 174.318 174.700 -0.011 0.000 0.996 17 T CA -0.597 61.494 62.100 -0.014 0.000 0.897 17 T CB -0.082 68.778 68.868 -0.013 0.000 1.109 17 T HN 0.468 nan 8.240 nan 0.000 0.534 18 D N 3.916 124.309 120.400 -0.012 0.000 2.424 18 D HA 0.344 4.984 4.640 0.000 0.000 0.244 18 D C 0.473 176.773 176.300 0.000 0.000 1.134 18 D CA 0.576 54.572 54.000 -0.006 0.000 0.881 18 D CB 1.385 42.183 40.800 -0.005 0.000 1.191 18 D HN 0.533 nan 8.370 nan 0.000 0.445 19 T N -1.708 112.846 114.554 0.000 0.000 2.893 19 T HA 0.674 5.024 4.350 0.000 0.000 0.291 19 T C -0.040 174.661 174.700 0.002 0.000 1.028 19 T CA -0.897 61.203 62.100 0.001 0.000 0.995 19 T CB 1.438 70.305 68.868 -0.002 0.000 1.051 19 T HN 0.193 nan 8.240 nan 0.000 0.470 20 V N -0.976 118.939 119.914 0.002 0.000 3.113 20 V HA 0.826 4.946 4.120 0.000 0.000 0.316 20 V C -1.362 174.729 176.094 -0.005 0.000 1.125 20 V CA -1.017 61.283 62.300 0.000 0.000 1.026 20 V CB 2.104 33.930 31.823 0.005 0.000 1.080 20 V HN 0.946 nan 8.190 nan 0.000 0.444 21 D N 0.974 121.369 120.400 -0.009 0.000 2.350 21 D HA 0.765 5.405 4.640 0.000 0.000 0.238 21 D C -0.241 176.051 176.300 -0.012 0.000 0.989 21 D CA 0.103 54.096 54.000 -0.012 0.000 0.921 21 D CB 2.222 43.011 40.800 -0.017 0.000 1.297 21 D HN 1.100 nan 8.370 nan 0.000 0.490 22 T N -3.564 110.982 114.554 -0.013 0.000 2.865 22 T HA 0.280 4.630 4.350 0.000 0.000 0.294 22 T C 0.939 175.631 174.700 -0.014 0.000 1.119 22 T CA -0.704 61.388 62.100 -0.013 0.000 1.007 22 T CB 1.162 70.023 68.868 -0.012 0.000 1.225 22 T HN 0.071 nan 8.240 nan 0.000 0.515 23 V N 0.620 120.526 119.914 -0.014 0.000 2.515 23 V HA 0.070 4.190 4.120 0.000 0.000 0.250 23 V C 1.738 177.824 176.094 -0.013 0.000 1.058 23 V CA 1.345 63.636 62.300 -0.014 0.000 1.064 23 V CB -1.056 30.759 31.823 -0.013 0.000 0.675 23 V HN 0.794 nan 8.190 nan 0.000 0.461 24 L N -0.350 120.866 121.223 -0.012 0.000 2.307 24 L HA 0.339 4.679 4.340 0.000 0.000 0.211 24 L C 1.145 178.009 176.870 -0.010 0.000 1.099 24 L CA 0.834 55.667 54.840 -0.011 0.000 0.816 24 L CB 0.154 42.207 42.059 -0.011 0.000 0.952 24 L HN 0.537 nan 8.230 nan 0.000 0.455 25 E N -0.026 120.168 120.200 -0.011 0.000 2.352 25 E HA 0.308 4.658 4.350 0.000 0.000 0.280 25 E C -1.221 175.373 176.600 -0.010 0.000 0.930 25 E CA -0.652 55.742 56.400 -0.010 0.000 0.765 25 E CB 1.899 31.593 29.700 -0.009 0.000 1.219 25 E HN -0.079 nan 8.360 nan 0.000 0.434 26 K N 1.913 122.307 120.400 -0.010 0.000 2.139 26 K HA 0.375 4.695 4.320 0.000 0.000 0.243 26 K C -0.278 176.317 176.600 -0.008 0.000 0.983 26 K CA -0.903 55.378 56.287 -0.010 0.000 0.890 26 K CB 0.656 33.150 32.500 -0.011 0.000 1.090 26 K HN 0.543 nan 8.250 nan 0.000 0.445 27 N N 0.563 119.258 118.700 -0.008 0.000 2.669 27 N HA -0.165 4.575 4.740 0.000 0.000 0.266 27 N C -1.336 174.171 175.510 -0.005 0.000 1.024 27 N CA 0.363 53.409 53.050 -0.007 0.000 0.766 27 N CB -0.719 37.764 38.487 -0.007 0.000 0.898 27 N HN 0.185 nan 8.380 nan 0.000 0.548 28 V N 1.409 121.321 119.914 -0.004 0.000 2.394 28 V HA 0.221 4.341 4.120 0.000 0.000 0.282 28 V C 0.863 176.958 176.094 0.002 0.000 1.031 28 V CA -0.449 61.850 62.300 -0.002 0.000 0.881 28 V CB 1.931 33.752 31.823 -0.003 0.000 0.982 28 V HN 0.197 nan 8.190 nan 0.000 0.451 29 T N 5.418 119.974 114.554 0.003 0.000 2.851 29 T HA 0.470 4.820 4.350 0.000 0.000 0.298 29 T C 0.003 174.712 174.700 0.014 0.000 0.977 29 T CA -0.170 61.934 62.100 0.006 0.000 1.126 29 T CB 1.097 69.967 68.868 0.003 0.000 0.916 29 T HN 0.694 nan 8.240 nan 0.000 0.529 30 V N 0.810 120.737 119.914 0.022 0.000 3.113 30 V HA 0.666 4.786 4.120 0.000 0.000 0.316 30 V C 1.308 177.438 176.094 0.061 0.000 1.125 30 V CA -0.474 61.854 62.300 0.046 0.000 1.026 30 V CB 1.232 33.087 31.823 0.053 0.000 1.080 30 V HN 0.862 nan 8.190 nan 0.000 0.444 31 T N -1.319 113.318 114.554 0.137 0.000 2.896 31 T HA 0.096 4.446 4.350 0.000 0.000 0.263 31 T C 0.510 175.220 174.700 0.016 0.000 1.050 31 T CA 1.406 63.612 62.100 0.177 0.000 1.140 31 T CB -0.474 68.675 68.868 0.467 0.000 0.877 31 T HN 0.895 nan 8.240 nan 0.000 0.457 32 H N 0.219 119.326 119.070 0.061 0.000 2.930 32 H HA 0.741 5.297 4.556 0.000 0.000 0.371 32 H C -0.645 174.699 175.328 0.028 0.000 1.169 32 H CA -0.576 55.498 56.048 0.043 0.000 1.157 32 H CB 2.165 31.949 29.762 0.038 0.000 1.789 32 H HN 0.457 nan 8.280 nan 0.000 0.547 33 S N 0.146 115.925 115.700 0.133 0.000 2.615 33 S HA 0.675 5.145 4.470 0.000 0.000 0.268 33 S C -1.206 173.431 174.600 0.062 0.000 1.146 33 S CA -0.534 57.714 58.200 0.080 0.000 0.818 33 S CB 0.909 64.140 63.200 0.052 0.000 1.111 33 S HN 0.938 nan 8.310 nan 0.000 0.465 34 V N -0.701 119.242 119.914 0.049 0.000 2.823 34 V HA 0.687 4.807 4.120 0.000 0.000 0.312 34 V C -0.497 175.622 176.094 0.041 0.000 1.072 34 V CA -0.838 61.488 62.300 0.043 0.000 0.937 34 V CB 1.584 33.431 31.823 0.042 0.000 1.013 34 V HN 1.098 nan 8.190 nan 0.000 0.430 35 N N 2.176 120.900 118.700 0.040 0.000 2.479 35 N HA 0.511 5.251 4.740 0.000 0.000 0.285 35 N C 0.075 175.623 175.510 0.063 0.000 1.075 35 N CA -0.750 52.327 53.050 0.044 0.000 0.967 35 N CB 1.636 40.145 38.487 0.037 0.000 1.137 35 N HN 0.832 nan 8.380 nan 0.000 0.472 36 L N 2.593 123.871 121.223 0.091 0.000 2.693 36 L HA 0.256 4.596 4.340 0.000 0.000 0.235 36 L C -0.157 176.834 176.870 0.201 0.000 1.127 36 L CA -0.089 54.841 54.840 0.149 0.000 0.914 36 L CB 0.333 42.528 42.059 0.226 0.000 1.193 36 L HN 0.478 nan 8.230 nan 0.000 0.502 37 L N 1.215 122.518 121.223 0.133 0.000 2.276 37 L HA 0.379 4.720 4.340 0.000 0.000 0.286 37 L C -0.050 176.876 176.870 0.093 0.000 1.024 37 L CA -0.312 54.604 54.840 0.126 0.000 0.826 37 L CB 0.975 43.068 42.059 0.058 0.000 1.211 37 L HN -0.100 nan 8.230 nan 0.000 0.422 38 E N 2.937 123.201 120.200 0.106 0.000 2.259 38 E HA 0.238 4.588 4.350 0.000 0.000 0.281 38 E C -0.308 176.351 176.600 0.098 0.000 1.037 38 E CA 0.097 56.550 56.400 0.088 0.000 0.854 38 E CB 0.772 30.522 29.700 0.084 0.000 1.051 38 E HN 0.615 nan 8.360 nan 0.000 0.409 39 D N 1.805 122.257 120.400 0.086 0.000 2.582 39 D HA 0.116 4.756 4.640 0.000 0.000 0.246 39 D C -0.740 175.624 176.300 0.108 0.000 1.334 39 D CA -0.375 53.687 54.000 0.103 0.000 0.805 39 D CB -0.058 40.786 40.800 0.074 0.000 1.087 39 D HN 0.108 nan 8.370 nan 0.000 0.499 40 S N -0.056 115.699 115.700 0.092 0.000 2.503 40 S HA 0.665 5.136 4.470 0.000 0.000 0.301 40 S C -0.794 173.866 174.600 0.100 0.000 1.087 40 S CA -0.712 57.515 58.200 0.045 0.000 1.042 40 S CB 1.366 64.566 63.200 -0.000 0.000 1.043 40 S HN 0.605 nan 8.310 nan 0.000 0.489 41 H N -0.220 118.864 119.070 0.023 0.000 2.977 41 H HA 0.663 5.219 4.556 0.000 0.000 0.350 41 H C -0.422 174.906 175.328 0.001 0.000 1.238 41 H CA -0.986 55.074 56.048 0.019 0.000 1.124 41 H CB 0.214 30.000 29.762 0.039 0.000 1.866 41 H HN 0.434 nan 8.280 nan 0.000 0.550 45 K N 0.368 120.763 120.400 -0.009 0.000 2.477 45 K HA 0.622 4.942 4.320 0.000 0.000 0.255 45 K C -0.827 175.763 176.600 -0.016 0.000 0.952 45 K CA -0.852 55.379 56.287 -0.094 0.000 0.826 45 K CB 2.621 34.955 32.500 -0.276 0.000 1.331 45 K HN -0.033 nan 8.250 nan 0.000 0.437 46 L N 2.636 123.867 121.223 0.014 0.000 2.283 46 L HA 0.281 4.621 4.340 0.000 0.000 0.287 46 L C -0.251 176.688 176.870 0.115 0.000 1.073 46 L CA -0.647 54.249 54.840 0.093 0.000 0.822 46 L CB 0.198 42.324 42.059 0.112 0.000 1.186 46 L HN 0.637 nan 8.230 nan 0.000 0.436 47 c N 2.469 121.154 118.600 0.142 0.000 2.548 47 c HA 0.472 5.042 4.570 0.000 0.000 0.412 47 c C 1.031 175.214 174.090 0.155 0.000 1.588 47 c CA -0.843 55.559 56.329 0.121 0.000 1.861 47 c CB 1.746 44.306 42.510 0.084 0.000 1.983 47 c HN 0.758 nan 8.230 nan 0.000 0.497 48 K N 0.095 120.554 120.400 0.099 0.000 2.842 48 K HA 0.214 4.534 4.320 0.000 0.000 0.310 48 K C 0.213 176.875 176.600 0.104 0.000 0.992 48 K CA -0.555 55.782 56.287 0.083 0.000 1.207 48 K CB -0.068 32.455 32.500 0.038 0.000 1.478 48 K HN 0.396 nan 8.250 nan 0.000 0.601 49 K N 1.171 121.587 120.400 0.027 0.000 4.240 49 K HA -0.307 4.013 4.320 0.000 0.000 0.255 49 K C 0.768 177.371 176.600 0.005 0.000 0.668 49 K CA 0.695 56.989 56.287 0.011 0.000 0.544 49 K CB -1.632 30.870 32.500 0.004 0.000 1.941 49 K HN 0.903 nan 8.250 nan 0.000 0.410 50 G N 0.008 108.814 108.800 0.010 0.000 2.550 50 G HA2 -0.340 3.620 3.960 0.000 0.000 0.233 50 G HA3 -0.340 3.620 3.960 0.000 0.000 0.233 50 G C 0.280 175.178 174.900 -0.003 0.000 1.170 50 G CA 0.171 45.272 45.100 0.003 0.000 0.693 50 G HN 0.285 nan 8.290 nan 0.000 0.512 51 I N 2.827 123.391 120.570 -0.010 0.000 2.634 51 I HA 0.550 4.720 4.170 0.000 0.000 0.284 51 I C 1.056 177.158 176.117 -0.024 0.000 1.124 51 I CA 0.465 61.750 61.300 -0.025 0.000 1.417 51 I CB 1.183 39.155 38.000 -0.048 0.000 1.396 51 I HN 0.618 nan 8.210 nan 0.000 0.571 52 A N 7.931 130.726 122.820 -0.043 0.000 2.269 52 A HA 0.806 5.126 4.320 0.000 0.000 0.319 52 A C -2.330 175.153 177.584 -0.168 0.000 1.110 52 A CA -1.429 50.559 52.037 -0.081 0.000 0.847 52 A CB 0.117 19.079 19.000 -0.063 0.000 1.161 52 A HN 0.564 nan 8.150 nan 0.000 0.497 53 P HA 0.328 nan 4.420 nan 0.000 0.279 53 P C -1.029 176.068 177.300 -0.339 0.000 1.282 53 P CA -0.281 62.452 63.100 -0.612 0.000 0.788 53 P CB 0.655 31.677 31.700 -1.129 0.000 1.139 54 L N 0.494 121.481 121.223 -0.394 0.000 2.318 54 L HA 0.315 4.655 4.340 0.000 0.000 0.277 54 L C -0.048 176.558 176.870 -0.441 0.000 1.008 54 L CA -0.259 54.338 54.840 -0.405 0.000 0.846 54 L CB 0.648 42.326 42.059 -0.635 0.000 1.220 54 L HN 0.228 nan 8.230 nan 0.000 0.423 55 Q N 4.642 124.247 119.800 -0.324 0.000 2.293 55 Q HA 0.299 4.639 4.340 0.000 0.000 0.251 55 Q C 0.237 176.047 176.000 -0.317 0.000 0.930 55 Q CA -0.219 55.422 55.803 -0.271 0.000 0.893 55 Q CB 2.002 30.635 28.738 -0.174 0.000 1.215 55 Q HN 0.774 nan 8.270 nan 0.000 0.425 56 L N 1.262 122.312 121.223 -0.289 0.000 2.638 56 L HA 0.158 4.498 4.340 0.000 0.000 0.232 56 L C 1.320 178.094 176.870 -0.160 0.000 1.099 56 L CA 0.400 55.073 54.840 -0.277 0.000 0.883 56 L CB -0.222 41.663 42.059 -0.290 0.000 1.136 56 L HN 1.062 nan 8.230 nan 0.000 0.492 57 G N 2.538 111.258 108.800 -0.132 0.000 2.692 57 G HA2 -0.435 3.525 3.960 0.000 0.000 0.339 57 G HA3 -0.435 3.525 3.960 0.000 0.000 0.339 57 G C 1.070 175.931 174.900 -0.064 0.000 1.226 57 G CA 0.942 45.992 45.100 -0.084 0.000 0.979 57 G HN 0.377 nan 8.290 nan 0.000 0.549 58 K N 0.792 121.164 120.400 -0.046 0.000 2.486 58 K HA 0.176 4.496 4.320 0.000 0.000 0.194 58 K C 0.997 177.580 176.600 -0.028 0.000 1.033 58 K CA 1.011 57.280 56.287 -0.029 0.000 1.004 58 K CB -0.650 31.841 32.500 -0.014 0.000 0.798 58 K HN 0.495 nan 8.250 nan 0.000 0.495 59 c N 2.316 120.890 118.600 -0.043 0.000 2.349 59 c HA 0.427 4.997 4.570 0.000 0.000 0.361 59 c C 0.396 174.460 174.090 -0.042 0.000 1.189 59 c CA -0.906 55.405 56.329 -0.030 0.000 2.155 59 c CB 1.047 43.545 42.510 -0.019 0.000 2.336 59 c HN 0.658 nan 8.230 nan 0.000 0.540 60 N N -0.237 118.456 118.700 -0.010 0.000 2.545 60 N HA 0.432 5.172 4.740 0.000 0.000 0.289 60 N C 0.549 176.092 175.510 0.056 0.000 1.279 60 N CA -0.819 52.229 53.050 -0.003 0.000 0.824 60 N CB 0.164 38.661 38.487 0.016 0.000 1.395 60 N HN 0.325 nan 8.380 nan 0.000 0.526 61 I N -0.237 120.376 120.570 0.072 0.000 2.185 61 I HA -0.288 3.882 4.170 0.000 0.000 0.246 61 I C 2.226 178.432 176.117 0.148 0.000 1.088 61 I CA 1.963 63.354 61.300 0.151 0.000 1.347 61 I CB -2.026 35.980 38.000 0.010 0.000 1.041 61 I HN 0.777 nan 8.210 nan 0.000 0.415 62 A N 1.098 123.985 122.820 0.113 0.000 1.865 62 A HA -0.125 4.195 4.320 0.000 0.000 0.217 62 A C 2.564 180.135 177.584 -0.021 0.000 1.191 62 A CA 2.136 54.172 52.037 -0.001 0.000 0.623 62 A CB -1.453 17.399 19.000 -0.247 0.000 0.826 62 A HN 0.424 nan 8.150 nan 0.000 0.444 63 G N -1.275 107.522 108.800 -0.005 0.000 2.514 63 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 63 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 63 G C 1.348 176.291 174.900 0.072 0.000 1.198 63 G CA 1.357 46.465 45.100 0.014 0.000 0.780 63 G HN 0.706 nan 8.290 nan 0.000 0.565 64 W N 1.512 122.756 121.300 -0.095 0.000 2.298 64 W HA -0.152 4.508 4.660 0.000 0.000 0.328 64 W C 2.423 178.899 176.519 -0.072 0.000 1.259 64 W CA 1.973 59.261 57.345 -0.095 0.000 1.251 64 W CB -0.888 28.485 29.460 -0.146 0.000 1.161 64 W HN 0.154 nan 8.180 nan 0.000 0.466 65 L N 0.000 121.012 121.223 -0.352 0.000 2.046 65 L HA -0.244 4.096 4.340 0.000 0.000 0.208 65 L C 2.701 179.449 176.870 -0.204 0.000 1.077 65 L CA 1.396 55.910 54.840 -0.543 0.000 0.747 65 L CB -1.095 40.652 42.059 -0.520 0.000 0.896 65 L HN 0.091 nan 8.230 nan 0.000 0.432 66 L N -0.429 120.677 121.223 -0.195 0.000 2.141 66 L HA -0.077 4.263 4.340 0.000 0.000 0.209 66 L C 1.437 178.184 176.870 -0.205 0.000 1.094 66 L CA 1.063 55.712 54.840 -0.317 0.000 0.763 66 L CB -0.536 41.111 42.059 -0.686 0.000 0.908 66 L HN 0.593 nan 8.230 nan 0.000 0.437 67 G N 0.082 108.831 108.800 -0.086 0.000 2.131 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.201 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.201 67 G C 0.161 175.115 174.900 0.088 0.000 1.000 67 G CA -0.028 45.065 45.100 -0.011 0.000 0.680 67 G HN 0.379 nan 8.290 nan 0.000 0.514 68 N N 0.819 119.611 118.700 0.152 0.000 2.225 68 N HA 0.029 4.769 4.740 0.000 0.000 0.257 68 N C -0.267 175.250 175.510 0.012 0.000 1.252 68 N CA 0.141 53.293 53.050 0.171 0.000 0.833 68 N CB 0.955 39.517 38.487 0.125 0.000 1.068 68 N HN 0.085 nan 8.380 nan 0.000 0.468 69 P HA -0.184 nan 4.420 nan 0.000 0.217 69 P C 0.715 177.917 177.300 -0.163 0.000 1.162 69 P CA 1.589 64.580 63.100 -0.182 0.000 0.901 69 P CB 0.158 31.765 31.700 -0.155 0.000 0.793 70 E N -1.369 118.800 120.200 -0.051 0.000 2.401 70 E HA -0.113 4.237 4.350 0.000 0.000 0.199 70 E C 0.608 177.202 176.600 -0.010 0.000 1.023 70 E CA 0.791 57.188 56.400 -0.005 0.000 0.859 70 E CB -0.762 28.953 29.700 0.025 0.000 0.780 70 E HN 0.316 nan 8.360 nan 0.000 0.523 71 c N 1.940 120.531 118.600 -0.014 0.000 2.339 71 c HA 0.224 4.794 4.570 0.000 0.000 0.361 71 c C 1.305 175.397 174.090 0.002 0.000 1.378 71 c CA -1.012 55.321 56.329 0.008 0.000 1.763 71 c CB -0.974 41.567 42.510 0.051 0.000 2.632 71 c HN 0.207 nan 8.230 nan 0.000 0.576 72 D N 0.847 121.228 120.400 -0.033 0.000 2.234 72 D HA -0.029 4.611 4.640 0.000 0.000 0.205 72 D C 2.054 178.350 176.300 -0.007 0.000 0.962 72 D CA 0.846 54.821 54.000 -0.043 0.000 0.855 72 D CB 0.191 40.945 40.800 -0.078 0.000 0.951 72 D HN 0.513 nan 8.370 nan 0.000 0.500 73 L N 0.621 121.844 121.223 -0.001 0.000 2.043 73 L HA -0.181 4.159 4.340 0.000 0.000 0.212 73 L C 2.450 179.327 176.870 0.013 0.000 1.075 73 L CA 0.917 55.757 54.840 0.001 0.000 0.752 73 L CB -0.407 41.643 42.059 -0.015 0.000 0.891 73 L HN 0.046 nan 8.230 nan 0.000 0.432 74 L N -0.853 120.385 121.223 0.025 0.000 2.275 74 L HA -0.186 4.154 4.340 0.000 0.000 0.215 74 L C 2.430 179.412 176.870 0.188 0.000 1.119 74 L CA 0.546 55.429 54.840 0.071 0.000 0.790 74 L CB -0.578 41.524 42.059 0.072 0.000 0.919 74 L HN 0.287 nan 8.230 nan 0.000 0.443 75 L N -0.023 121.272 121.223 0.120 0.000 2.089 75 L HA -0.253 4.087 4.340 0.000 0.000 0.213 75 L C 2.478 179.412 176.870 0.106 0.000 1.079 75 L CA 1.882 56.770 54.840 0.080 0.000 0.758 75 L CB -0.984 41.059 42.059 -0.027 0.000 0.891 75 L HN 0.372 nan 8.230 nan 0.000 0.433 76 T N -1.301 113.315 114.554 0.104 0.000 3.067 76 T HA 0.208 4.558 4.350 0.000 0.000 0.261 76 T C 0.940 175.749 174.700 0.183 0.000 1.110 76 T CA 0.400 62.567 62.100 0.111 0.000 1.113 76 T CB -0.196 68.714 68.868 0.070 0.000 0.917 76 T HN 0.333 nan 8.240 nan 0.000 0.499 77 A N 1.874 124.838 122.820 0.239 0.000 2.483 77 A HA 0.474 4.794 4.320 0.000 0.000 0.238 77 A C 1.323 179.213 177.584 0.509 0.000 1.070 77 A CA 0.154 52.375 52.037 0.307 0.000 0.770 77 A CB 0.198 19.351 19.000 0.254 0.000 1.008 77 A HN 0.442 nan 8.150 nan 0.000 0.497 78 S N -0.814 115.148 115.700 0.438 0.000 2.612 78 S HA 0.287 4.757 4.470 0.000 0.000 0.278 78 S C 0.292 174.951 174.600 0.099 0.000 1.082 78 S CA 0.609 59.089 58.200 0.466 0.000 1.185 78 S CB -0.453 62.944 63.200 0.329 0.000 1.077 78 S HN 1.976 nan 8.310 nan 0.000 0.585 79 S N 0.238 115.947 115.700 0.015 0.000 2.546 79 S HA 0.848 5.318 4.470 0.000 0.000 0.274 79 S C -1.248 173.261 174.600 -0.152 0.000 1.121 79 S CA -0.795 57.160 58.200 -0.408 0.000 0.887 79 S CB 1.259 64.293 63.200 -0.277 0.000 1.094 79 S HN 1.030 nan 8.310 nan 0.000 0.474 80 W N 0.022 121.239 121.300 -0.138 0.000 3.005 80 W HA 0.691 5.351 4.660 0.000 0.000 0.343 80 W C 0.297 176.735 176.519 -0.134 0.000 1.243 80 W CA -0.318 56.921 57.345 -0.177 0.000 1.186 80 W CB 0.403 29.709 29.460 -0.258 0.000 1.453 80 W HN 0.679 nan 8.180 nan 0.000 0.575 81 S N -0.491 115.246 115.700 0.063 0.000 2.497 81 S HA 0.353 4.823 4.470 0.000 0.000 0.218 81 S C -0.382 174.424 174.600 0.344 0.000 1.023 81 S CA 0.738 59.005 58.200 0.112 0.000 0.913 81 S CB -0.314 62.962 63.200 0.127 0.000 0.800 81 S HN 0.981 nan 8.310 nan 0.000 0.505 82 Y N -1.306 119.134 120.300 0.234 0.000 2.527 82 Y HA 0.601 5.151 4.550 0.000 0.000 0.328 82 Y C -1.561 174.303 175.900 -0.060 0.000 1.216 82 Y CA -1.784 56.383 58.100 0.112 0.000 1.152 82 Y CB 0.090 38.552 38.460 0.002 0.000 1.342 82 Y HN -0.028 nan 8.280 nan 0.000 0.465 83 I N 3.477 123.991 120.570 -0.094 0.000 2.472 83 I HA 0.528 4.698 4.170 0.000 0.000 0.290 83 I C -0.587 175.417 176.117 -0.188 0.000 1.016 83 I CA -1.205 59.870 61.300 -0.375 0.000 1.348 83 I CB 1.432 39.120 38.000 -0.521 0.000 1.417 83 I HN 0.512 nan 8.210 nan 0.000 0.521 84 V N 5.874 125.631 119.914 -0.261 0.000 2.443 84 V HA 0.319 4.439 4.120 0.000 0.000 0.293 84 V C -0.146 175.842 176.094 -0.176 0.000 1.021 84 V CA -0.693 61.517 62.300 -0.150 0.000 0.848 84 V CB 1.373 33.131 31.823 -0.108 0.000 0.998 84 V HN 0.708 nan 8.190 nan 0.000 0.424 85 E N 2.097 122.215 120.200 -0.136 0.000 2.232 85 E HA 0.712 5.062 4.350 0.000 0.000 0.265 85 E C -0.087 176.463 176.600 -0.085 0.000 1.001 85 E CA -0.443 55.886 56.400 -0.119 0.000 0.870 85 E CB 2.298 31.935 29.700 -0.105 0.000 1.175 85 E HN 0.836 nan 8.360 nan 0.000 0.407 86 T N -2.648 111.865 114.554 -0.069 0.000 2.724 86 T HA 0.234 4.584 4.350 0.000 0.000 0.274 86 T C 0.793 175.472 174.700 -0.035 0.000 0.984 86 T CA -0.665 61.406 62.100 -0.048 0.000 1.024 86 T CB 1.178 70.020 68.868 -0.043 0.000 1.320 86 T HN 0.189 nan 8.240 nan 0.000 0.555 87 S N 0.576 116.262 115.700 -0.023 0.000 2.515 87 S HA 0.040 4.510 4.470 0.000 0.000 0.231 87 S C 0.489 175.081 174.600 -0.014 0.000 0.987 87 S CA 0.658 58.849 58.200 -0.015 0.000 0.936 87 S CB -0.574 62.622 63.200 -0.007 0.000 0.766 87 S HN 0.751 nan 8.310 nan 0.000 0.528 88 N N 0.539 119.228 118.700 -0.018 0.000 2.599 88 N HA 0.218 4.958 4.740 0.000 0.000 0.309 88 N C -1.117 174.381 175.510 -0.021 0.000 1.743 88 N CA -0.087 52.954 53.050 -0.015 0.000 0.918 88 N CB 1.225 39.705 38.487 -0.011 0.000 1.339 88 N HN -0.087 nan 8.380 nan 0.000 0.493 89 S N 1.041 116.726 115.700 -0.026 0.000 3.681 89 S HA 0.051 4.521 4.470 0.000 0.000 0.203 89 S C 0.777 175.365 174.600 -0.020 0.000 1.408 89 S CA -0.553 57.629 58.200 -0.031 0.000 0.942 89 S CB -0.172 63.001 63.200 -0.046 0.000 1.437 89 S HN 0.438 nan 8.310 nan 0.000 0.482 90 E N 0.297 120.488 120.200 -0.014 0.000 2.526 90 E HA 0.096 4.446 4.350 0.000 0.000 0.208 90 E C -0.483 176.112 176.600 -0.008 0.000 0.997 90 E CA -0.295 56.099 56.400 -0.010 0.000 0.961 90 E CB -0.021 29.676 29.700 -0.006 0.000 1.030 90 E HN 0.469 nan 8.360 nan 0.000 0.483 91 N N 1.374 120.070 118.700 -0.006 0.000 2.521 91 N HA 0.217 4.957 4.740 0.000 0.000 0.236 91 N C -0.214 175.297 175.510 0.001 0.000 1.067 91 N CA -0.212 52.840 53.050 0.003 0.000 0.939 91 N CB 1.408 39.901 38.487 0.009 0.000 1.201 91 N HN 0.222 nan 8.380 nan 0.000 0.511 92 G N 0.771 109.564 108.800 -0.011 0.000 2.825 92 G HA2 0.004 3.964 3.960 0.000 0.000 0.191 92 G HA3 0.004 3.964 3.960 0.000 0.000 0.191 92 G C -0.163 174.708 174.900 -0.049 0.000 1.708 92 G CA 0.003 45.077 45.100 -0.043 0.000 0.813 92 G HN 0.258 nan 8.290 nan 0.000 0.799 93 T N 1.867 116.347 114.554 -0.124 0.000 2.848 93 T HA 0.263 4.613 4.350 0.000 0.000 0.283 93 T C 1.638 176.363 174.700 0.043 0.000 0.919 93 T CA 0.280 62.299 62.100 -0.134 0.000 1.071 93 T CB -0.187 68.526 68.868 -0.257 0.000 0.912 93 T HN 0.584 nan 8.240 nan 0.000 0.570 94 c N 2.823 121.514 118.600 0.151 0.000 2.457 94 c HA 0.138 4.708 4.570 0.000 0.000 0.278 94 c C 1.125 175.314 174.090 0.164 0.000 1.309 94 c CA -0.536 55.857 56.329 0.106 0.000 1.735 94 c CB -1.215 41.316 42.510 0.035 0.000 1.992 94 c HN 0.710 nan 8.230 nan 0.000 0.493 95 Y N 5.222 125.601 120.300 0.131 0.000 2.367 95 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 95 Y C -2.032 173.977 175.900 0.181 0.000 0.979 95 Y CA -3.407 54.782 58.100 0.149 0.000 1.161 95 Y CB 0.333 38.897 38.460 0.173 0.000 1.155 95 Y HN 0.191 nan 8.280 nan 0.000 0.503 96 P HA 0.184 nan 4.420 nan 0.000 0.264 96 P C 0.093 177.312 177.300 -0.135 0.000 1.173 96 P CA 1.019 63.991 63.100 -0.213 0.000 0.761 96 P CB 0.883 32.423 31.700 -0.266 0.000 0.794 97 G N 1.440 110.249 108.800 0.014 0.000 2.351 97 G HA2 0.239 4.199 3.960 0.000 0.000 0.279 97 G HA3 0.239 4.199 3.960 0.000 0.000 0.279 97 G C -2.144 172.815 174.900 0.097 0.000 1.297 97 G CA -0.576 44.569 45.100 0.075 0.000 0.886 97 G HN 0.458 nan 8.290 nan 0.000 0.493 98 D N -0.759 119.696 120.400 0.091 0.000 2.457 98 D HA 0.624 5.264 4.640 0.000 0.000 0.240 98 D C -1.307 175.044 176.300 0.085 0.000 1.041 98 D CA -0.135 53.907 54.000 0.071 0.000 0.861 98 D CB 2.185 43.005 40.800 0.035 0.000 1.394 98 D HN 0.302 nan 8.370 nan 0.000 0.473 99 F N 2.710 122.612 119.950 -0.081 0.000 2.363 99 F HA 0.353 4.880 4.527 0.000 0.000 0.366 99 F C -0.359 175.425 175.800 -0.027 0.000 1.083 99 F CA -1.115 56.816 58.000 -0.115 0.000 1.176 99 F CB 0.297 39.102 39.000 -0.324 0.000 1.432 99 F HN 0.166 nan 8.300 nan 0.000 0.482 100 I N 5.456 126.119 120.570 0.156 0.000 2.821 100 I HA -0.143 4.027 4.170 0.000 0.000 0.294 100 I C 0.559 176.920 176.117 0.407 0.000 1.210 100 I CA 0.479 61.884 61.300 0.175 0.000 1.430 100 I CB -0.135 37.877 38.000 0.018 0.000 1.356 100 I HN 0.547 nan 8.210 nan 0.000 0.563 101 D N 4.292 124.895 120.400 0.339 0.000 2.708 101 D HA -0.305 4.335 4.640 0.000 0.000 0.236 101 D C 0.843 177.444 176.300 0.501 0.000 1.146 101 D CA 0.619 54.864 54.000 0.408 0.000 0.662 101 D CB -1.135 39.919 40.800 0.423 0.000 1.059 101 D HN 0.666 nan 8.370 nan 0.000 0.428 102 Y N 0.831 121.197 120.300 0.111 0.000 2.145 102 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 102 Y C 2.032 177.789 175.900 -0.239 0.000 1.145 102 Y CA 2.269 60.208 58.100 -0.268 0.000 1.148 102 Y CB -0.002 38.216 38.460 -0.404 0.000 0.981 102 Y HN -0.001 nan 8.280 nan 0.000 0.507 103 E N 0.281 120.361 120.200 -0.200 0.000 2.085 103 E HA -0.185 4.166 4.350 0.000 0.000 0.194 103 E C 2.083 178.567 176.600 -0.194 0.000 0.994 103 E CA 1.598 57.834 56.400 -0.272 0.000 0.801 103 E CB -0.241 29.394 29.700 -0.108 0.000 0.743 103 E HN 0.453 nan 8.360 nan 0.000 0.453 104 E N -0.004 120.183 120.200 -0.022 0.000 2.204 104 E HA -0.143 4.207 4.350 0.000 0.000 0.194 104 E C 2.046 178.585 176.600 -0.102 0.000 0.989 104 E CA 0.428 56.863 56.400 0.059 0.000 0.824 104 E CB -0.132 29.744 29.700 0.292 0.000 0.756 104 E HN 0.191 nan 8.360 nan 0.000 0.477 105 L N 1.230 122.247 121.223 -0.344 0.000 2.056 105 L HA -0.124 4.216 4.340 0.000 0.000 0.207 105 L C 2.267 178.810 176.870 -0.545 0.000 1.078 105 L CA 1.576 55.918 54.840 -0.830 0.000 0.749 105 L CB -0.183 41.197 42.059 -1.131 0.000 0.901 105 L HN -0.088 nan 8.230 nan 0.000 0.433 106 R N -0.549 119.640 120.500 -0.518 0.000 2.091 106 R HA -0.221 4.119 4.340 0.000 0.000 0.238 106 R C 2.217 178.364 176.300 -0.254 0.000 1.136 106 R CA 1.555 57.407 56.100 -0.413 0.000 0.959 106 R CB -0.436 29.567 30.300 -0.494 0.000 0.856 106 R HN 0.355 nan 8.270 nan 0.000 0.437 107 E N 0.658 120.734 120.200 -0.206 0.000 2.118 107 E HA -0.200 4.150 4.350 0.000 0.000 0.195 107 E C 2.026 178.574 176.600 -0.086 0.000 0.992 107 E CA 1.380 57.711 56.400 -0.115 0.000 0.804 107 E CB 0.062 29.721 29.700 -0.068 0.000 0.741 107 E HN 0.188 nan 8.360 nan 0.000 0.458 108 Q N -0.309 119.422 119.800 -0.116 0.000 2.050 108 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 108 Q C 2.103 178.067 176.000 -0.060 0.000 0.980 108 Q CA 0.820 56.578 55.803 -0.075 0.000 0.840 108 Q CB -0.404 28.255 28.738 -0.131 0.000 0.898 108 Q HN 0.332 nan 8.270 nan 0.000 0.424 109 L N 0.907 122.064 121.223 -0.111 0.000 2.187 109 L HA -0.117 4.223 4.340 0.000 0.000 0.213 109 L C 2.097 178.983 176.870 0.026 0.000 1.100 109 L CA 1.301 56.118 54.840 -0.038 0.000 0.765 109 L CB -1.110 40.898 42.059 -0.085 0.000 0.904 109 L HN 0.144 nan 8.230 nan 0.000 0.437 110 S N -0.226 115.464 115.700 -0.016 0.000 2.500 110 S HA -0.086 4.384 4.470 0.000 0.000 0.239 110 S C 1.556 176.183 174.600 0.045 0.000 0.989 110 S CA 1.116 59.322 58.200 0.009 0.000 0.951 110 S CB -0.099 63.085 63.200 -0.028 0.000 0.759 110 S HN 0.644 nan 8.310 nan 0.000 0.523 111 S N 0.019 115.747 115.700 0.046 0.000 2.651 111 S HA 0.388 4.858 4.470 0.000 0.000 0.246 111 S C -0.178 174.459 174.600 0.061 0.000 1.039 111 S CA -0.572 57.657 58.200 0.047 0.000 1.013 111 S CB 0.260 63.480 63.200 0.033 0.000 0.861 111 S HN 0.026 nan 8.310 nan 0.000 0.485 112 V N 2.946 122.926 119.914 0.109 0.000 2.384 112 V HA 0.470 4.590 4.120 0.000 0.000 0.287 112 V C 1.009 177.149 176.094 0.077 0.000 1.020 112 V CA -0.095 62.275 62.300 0.117 0.000 0.850 112 V CB 1.579 33.523 31.823 0.202 0.000 0.987 112 V HN 0.596 nan 8.190 nan 0.000 0.436 113 S N 2.198 117.787 115.700 -0.185 0.000 2.497 113 S HA 0.251 4.721 4.470 0.000 0.000 0.218 113 S C 0.534 174.449 174.600 -1.140 0.000 1.023 113 S CA 0.338 58.212 58.200 -0.543 0.000 0.913 113 S CB 0.265 63.273 63.200 -0.320 0.000 0.800 113 S HN 1.070 nan 8.310 nan 0.000 0.505 114 S N 0.520 115.744 115.700 -0.794 0.000 2.597 114 S HA 0.707 5.177 4.470 0.000 0.000 0.274 114 S C -1.243 173.262 174.600 -0.159 0.000 1.132 114 S CA -1.044 56.691 58.200 -0.775 0.000 0.835 114 S CB 0.996 63.923 63.200 -0.454 0.000 1.092 114 S HN 0.783 nan 8.310 nan 0.000 0.457 115 F N -0.938 119.032 119.950 0.033 0.000 2.754 115 F HA 0.940 5.467 4.527 0.000 0.000 0.320 115 F C -1.399 174.521 175.800 0.201 0.000 1.156 115 F CA -1.804 56.298 58.000 0.171 0.000 0.950 115 F CB 0.277 39.445 39.000 0.280 0.000 1.388 115 F HN 0.607 nan 8.300 nan 0.000 0.485 116 E N 1.044 121.492 120.200 0.413 0.000 2.220 116 E HA 0.301 4.651 4.350 0.000 0.000 0.256 116 E C -1.043 175.596 176.600 0.066 0.000 0.881 116 E CA -0.649 55.889 56.400 0.229 0.000 0.766 116 E CB 1.854 31.674 29.700 0.201 0.000 1.187 116 E HN 0.596 nan 8.360 nan 0.000 0.419 117 K N 3.785 124.121 120.400 -0.108 0.000 2.298 117 K HA 0.401 4.721 4.320 0.000 0.000 0.280 117 K C -1.004 175.545 176.600 -0.084 0.000 1.032 117 K CA -0.321 55.751 56.287 -0.359 0.000 0.958 117 K CB 0.370 32.647 32.500 -0.372 0.000 0.978 117 K HN 0.476 nan 8.250 nan 0.000 0.472 118 F N 0.719 120.498 119.950 -0.286 0.000 2.615 118 F HA 0.235 4.762 4.527 0.000 0.000 0.312 118 F C -0.962 174.661 175.800 -0.295 0.000 1.119 118 F CA -1.131 56.764 58.000 -0.175 0.000 0.979 118 F CB 1.089 39.999 39.000 -0.149 0.000 1.266 118 F HN 0.560 nan 8.300 nan 0.000 0.444 119 E N 4.897 124.944 120.200 -0.254 0.000 2.168 119 E HA 0.043 4.393 4.350 0.000 0.000 0.254 119 E C 0.846 177.296 176.600 -0.250 0.000 1.228 119 E CA 0.015 55.943 56.400 -0.786 0.000 0.956 119 E CB 0.434 29.740 29.700 -0.657 0.000 1.031 119 E HN 0.903 nan 8.360 nan 0.000 0.441 120 I N 4.612 124.877 120.570 -0.508 0.000 2.353 120 I HA -0.104 4.066 4.170 0.000 0.000 0.248 120 I C 0.031 176.101 176.117 -0.080 0.000 1.119 120 I CA 0.928 61.993 61.300 -0.391 0.000 1.417 120 I CB 0.289 37.685 38.000 -1.007 0.000 1.078 120 I HN 0.430 nan 8.210 nan 0.000 0.421 121 F N 1.874 121.802 119.950 -0.037 0.000 2.564 121 F HA 0.378 4.905 4.527 0.000 0.000 0.368 121 F C -2.317 173.550 175.800 0.112 0.000 1.127 121 F CA -2.359 55.659 58.000 0.030 0.000 1.170 121 F CB 0.732 39.808 39.000 0.128 0.000 1.397 121 F HN -0.153 nan 8.300 nan 0.000 0.493 122 P HA -0.116 nan 4.420 nan 0.000 0.259 122 P C 0.799 178.144 177.300 0.074 0.000 1.163 122 P CA 0.490 63.709 63.100 0.199 0.000 0.760 122 P CB 0.800 32.568 31.700 0.114 0.000 0.762 123 K N 3.006 123.336 120.400 -0.118 0.000 2.020 123 K HA -0.148 4.172 4.320 0.000 0.000 0.212 123 K C 0.509 177.085 176.600 -0.039 0.000 1.050 123 K CA 1.877 57.953 56.287 -0.352 0.000 0.929 123 K CB -0.339 31.667 32.500 -0.824 0.000 0.714 123 K HN 0.555 nan 8.250 nan 0.000 0.443 124 T N -1.268 113.282 114.554 -0.006 0.000 3.145 124 T HA 0.367 4.717 4.350 0.000 0.000 0.348 124 T C 0.117 174.819 174.700 0.003 0.000 1.299 124 T CA -0.134 61.974 62.100 0.012 0.000 1.037 124 T CB 1.176 70.059 68.868 0.026 0.000 1.122 124 T HN 0.277 nan 8.240 nan 0.000 0.600 125 S N 2.194 117.871 115.700 -0.038 0.000 6.547 125 S HA -0.072 4.398 4.470 0.000 0.000 0.076 125 S C 1.308 175.779 174.600 -0.214 0.000 1.283 125 S CA 0.456 58.604 58.200 -0.087 0.000 1.275 125 S CB -0.840 62.327 63.200 -0.055 0.000 1.550 125 S HN 0.505 nan 8.310 nan 0.000 0.510 126 S N 0.339 115.807 115.700 -0.386 0.000 2.603 126 S HA 0.242 4.712 4.470 0.000 0.000 0.220 126 S C -0.272 173.611 174.600 -1.196 0.000 0.967 126 S CA 0.145 57.840 58.200 -0.841 0.000 0.920 126 S CB -0.397 62.146 63.200 -1.096 0.000 0.773 126 S HN 0.659 nan 8.310 nan 0.000 0.529 127 W N 2.679 123.907 121.300 -0.120 0.000 1.602 127 W HA 0.358 5.018 4.660 0.000 0.000 0.294 127 W C -2.737 173.748 176.519 -0.057 0.000 0.838 127 W CA -1.860 55.428 57.345 -0.095 0.000 2.320 127 W CB 0.514 29.898 29.460 -0.126 0.000 2.318 127 W HN 0.013 nan 8.180 nan 0.000 0.467 128 P HA 0.215 nan 4.420 nan 0.000 0.282 128 P C 0.442 177.740 177.300 -0.004 0.000 1.287 128 P CA 0.053 63.161 63.100 0.014 0.000 0.792 128 P CB 1.022 32.699 31.700 -0.039 0.000 1.163 129 N N -3.018 115.627 118.700 -0.092 0.000 2.922 129 N HA -0.181 4.559 4.740 0.000 0.000 0.224 129 N C 0.064 175.316 175.510 -0.430 0.000 0.833 129 N CA 1.673 54.580 53.050 -0.238 0.000 1.103 129 N CB -1.489 36.831 38.487 -0.279 0.000 1.000 129 N HN 0.666 nan 8.380 nan 0.000 0.621 130 H N 0.634 119.661 119.070 -0.072 0.000 2.622 130 H HA 0.361 4.917 4.556 0.000 0.000 0.363 130 H C 0.175 175.449 175.328 -0.090 0.000 1.151 130 H CA -0.457 55.504 56.048 -0.145 0.000 1.184 130 H CB 2.186 31.853 29.762 -0.158 0.000 1.643 130 H HN 0.192 nan 8.280 nan 0.000 0.531 131 E N 1.678 121.878 120.200 -0.000 0.000 2.267 131 E HA 0.198 4.548 4.350 0.000 0.000 0.258 131 E C -0.467 176.087 176.600 -0.077 0.000 1.074 131 E CA -0.500 55.876 56.400 -0.040 0.000 0.915 131 E CB 1.027 30.688 29.700 -0.065 0.000 1.186 131 E HN 0.605 nan 8.360 nan 0.000 0.439 132 T N 2.109 116.595 114.554 -0.113 0.000 2.446 132 T HA -0.227 4.123 4.350 0.000 0.000 0.294 132 T C -0.014 174.598 174.700 -0.146 0.000 0.936 132 T CA 1.786 63.822 62.100 -0.106 0.000 1.247 132 T CB -0.226 68.600 68.868 -0.069 0.000 1.058 132 T HN 0.748 nan 8.240 nan 0.000 0.423 133 K N -1.528 118.780 120.400 -0.153 0.000 3.263 133 K HA -0.114 4.206 4.320 0.000 0.000 0.277 133 K C 0.277 176.655 176.600 -0.370 0.000 1.207 133 K CA 0.663 56.820 56.287 -0.217 0.000 0.818 133 K CB -1.850 30.529 32.500 -0.202 0.000 1.313 133 K HN 0.992 nan 8.250 nan 0.000 0.512 134 G N 1.292 109.877 108.800 -0.358 0.000 4.928 134 G HA2 0.508 4.468 3.960 0.000 0.000 0.321 134 G HA3 0.508 4.468 3.960 0.000 0.000 0.321 134 G C -0.159 174.497 174.900 -0.408 0.000 1.455 134 G CA 0.160 44.906 45.100 -0.591 0.000 1.081 134 G HN 0.262 nan 8.290 nan 0.000 0.569 135 V N -1.911 117.785 119.914 -0.362 0.000 3.141 135 V HA 0.987 5.107 4.120 0.000 0.000 0.312 135 V C -0.701 175.347 176.094 -0.076 0.000 1.157 135 V CA -0.708 61.532 62.300 -0.100 0.000 1.041 135 V CB 1.862 33.683 31.823 -0.004 0.000 1.071 135 V HN 0.273 nan 8.190 nan 0.000 0.441 136 T N 0.294 114.902 114.554 0.090 0.000 2.816 136 T HA 0.723 5.073 4.350 0.000 0.000 0.299 136 T C 0.762 175.535 174.700 0.122 0.000 1.230 136 T CA 0.273 62.436 62.100 0.105 0.000 1.007 136 T CB 1.750 70.728 68.868 0.183 0.000 1.289 136 T HN 1.608 nan 8.240 nan 0.000 0.508 137 A N 1.087 123.977 122.820 0.116 0.000 2.067 137 A HA 0.407 4.728 4.320 0.000 0.000 0.217 137 A C 2.408 180.066 177.584 0.123 0.000 1.156 137 A CA 1.661 53.760 52.037 0.104 0.000 0.683 137 A CB -1.019 18.032 19.000 0.085 0.000 0.808 137 A HN 1.088 nan 8.150 nan 0.000 0.455 138 A N -1.090 121.835 122.820 0.175 0.000 1.940 138 A HA -0.144 4.176 4.320 0.000 0.000 0.219 138 A C 1.317 178.979 177.584 0.131 0.000 1.176 138 A CA 1.534 53.682 52.037 0.186 0.000 0.631 138 A CB -0.818 18.385 19.000 0.338 0.000 0.814 138 A HN 0.608 nan 8.150 nan 0.000 0.446 139 c N 1.390 120.059 118.600 0.115 0.000 2.878 139 c HA 0.511 5.081 4.570 0.000 0.000 0.313 139 c C 0.996 175.130 174.090 0.074 0.000 1.397 139 c CA -0.781 55.566 56.329 0.030 0.000 1.636 139 c CB -1.716 40.720 42.510 -0.123 0.000 2.075 139 c HN 0.577 nan 8.230 nan 0.000 0.518 140 S N 0.299 116.058 115.700 0.098 0.000 2.614 140 S HA 0.645 5.115 4.470 0.000 0.000 0.265 140 S C -0.991 173.730 174.600 0.202 0.000 1.303 140 S CA -0.181 58.095 58.200 0.126 0.000 1.000 140 S CB 1.307 64.565 63.200 0.096 0.000 0.935 140 S HN 0.602 nan 8.310 nan 0.000 0.551 141 Y N 0.067 120.385 120.300 0.030 0.000 2.399 141 Y HA 0.520 5.070 4.550 0.000 0.000 0.327 141 Y C 0.299 176.214 175.900 0.025 0.000 1.111 141 Y CA -0.527 57.589 58.100 0.027 0.000 1.047 141 Y CB 1.045 39.525 38.460 0.032 0.000 1.259 141 Y HN 1.400 nan 8.280 nan 0.000 0.434 142 A N 3.274 125.852 122.820 -0.404 0.000 4.029 142 A HA -0.107 4.213 4.320 0.000 0.000 0.268 142 A C 1.780 179.265 177.584 -0.165 0.000 0.943 142 A CA 2.503 54.289 52.037 -0.417 0.000 1.137 142 A CB -2.044 16.585 19.000 -0.619 0.000 1.074 142 A HN 2.476 nan 8.150 nan 0.000 0.854 143 G N -2.914 105.840 108.800 -0.077 0.000 2.705 143 G HA2 0.432 4.392 3.960 0.000 0.000 0.193 143 G HA3 0.432 4.392 3.960 0.000 0.000 0.193 143 G C 0.817 175.717 174.900 -0.000 0.000 1.015 143 G CA 1.131 46.215 45.100 -0.028 0.000 0.743 143 G HN 2.291 nan 8.290 nan 0.000 0.476 144 A N 0.537 123.356 122.820 -0.001 0.000 2.246 144 A HA 0.824 5.144 4.320 0.000 0.000 0.291 144 A C 0.735 178.359 177.584 0.065 0.000 1.103 144 A CA 0.749 52.801 52.037 0.026 0.000 0.844 144 A CB 0.558 19.571 19.000 0.022 0.000 1.136 144 A HN 0.915 nan 8.150 nan 0.000 0.500 145 S N -0.516 115.221 115.700 0.062 0.000 2.610 145 S HA 0.621 5.091 4.470 0.000 0.000 0.273 145 S C 0.242 174.908 174.600 0.110 0.000 1.274 145 S CA -0.097 58.151 58.200 0.080 0.000 1.023 145 S CB 1.145 64.375 63.200 0.050 0.000 0.962 145 S HN 0.948 nan 8.310 nan 0.000 0.523 146 S N 0.179 115.962 115.700 0.137 0.000 2.800 146 S HA 0.827 5.297 4.470 0.000 0.000 0.293 146 S C -2.066 172.682 174.600 0.245 0.000 1.209 146 S CA -0.488 57.815 58.200 0.171 0.000 0.884 146 S CB 0.642 63.950 63.200 0.180 0.000 1.244 146 S HN 0.509 nan 8.310 nan 0.000 0.540 147 F N -0.037 119.903 119.950 -0.018 0.000 2.923 147 F HA 0.647 5.174 4.527 0.000 0.000 0.323 147 F C -1.587 174.155 175.800 -0.097 0.000 1.189 147 F CA -1.124 56.808 58.000 -0.114 0.000 0.930 147 F CB 0.515 39.542 39.000 0.045 0.000 1.414 147 F HN 0.662 nan 8.300 nan 0.000 0.496 148 Y N 2.803 122.827 120.300 -0.461 0.000 2.578 148 Y HA 0.219 4.769 4.550 0.000 0.000 0.339 148 Y C 1.486 177.397 175.900 0.018 0.000 1.231 148 Y CA -0.194 57.734 58.100 -0.287 0.000 1.461 148 Y CB 0.309 38.496 38.460 -0.455 0.000 1.323 148 Y HN 0.241 nan 8.280 nan 0.000 0.590 149 R N 1.183 121.749 120.500 0.110 0.000 2.299 149 R HA 0.022 4.362 4.340 0.000 0.000 0.197 149 R C 0.070 176.297 176.300 -0.122 0.000 0.971 149 R CA 0.440 56.530 56.100 -0.016 0.000 1.030 149 R CB -0.198 29.974 30.300 -0.214 0.000 0.932 149 R HN 0.684 nan 8.270 nan 0.000 0.477 150 N N -0.074 118.652 118.700 0.043 0.000 2.227 150 N HA 0.079 4.819 4.740 0.000 0.000 0.196 150 N C -0.367 175.337 175.510 0.323 0.000 1.142 150 N CA -0.005 53.098 53.050 0.088 0.000 0.887 150 N CB 0.772 39.225 38.487 -0.056 0.000 1.022 150 N HN 0.008 nan 8.380 nan 0.000 0.500 151 L N 1.132 122.584 121.223 0.382 0.000 2.346 151 L HA 0.487 4.827 4.340 0.000 0.000 0.274 151 L C -0.512 176.706 176.870 0.580 0.000 1.007 151 L CA -0.482 54.603 54.840 0.409 0.000 0.818 151 L CB 2.313 44.547 42.059 0.291 0.000 1.284 151 L HN -0.076 nan 8.230 nan 0.000 0.424 152 L N 2.693 124.143 121.223 0.378 0.000 2.313 152 L HA 0.389 4.729 4.340 0.000 0.000 0.283 152 L C -1.365 175.567 176.870 0.103 0.000 1.013 152 L CA -0.542 54.410 54.840 0.186 0.000 0.816 152 L CB 1.323 43.288 42.059 -0.156 0.000 1.236 152 L HN 0.669 nan 8.230 nan 0.000 0.419 153 W N 7.737 128.939 121.300 -0.163 0.000 2.360 153 W HA 0.324 4.984 4.660 0.000 0.000 0.344 153 W C -1.132 175.237 176.519 -0.250 0.000 1.025 153 W CA -1.104 56.061 57.345 -0.300 0.000 1.480 153 W CB 0.257 29.309 29.460 -0.680 0.000 1.350 153 W HN 0.310 nan 8.180 nan 0.000 0.382 154 L N 6.929 128.262 121.223 0.183 0.000 2.319 154 L HA 0.280 4.620 4.340 0.000 0.000 0.280 154 L C 0.966 178.000 176.870 0.274 0.000 1.099 154 L CA 0.079 54.931 54.840 0.020 0.000 0.828 154 L CB 0.525 42.424 42.059 -0.267 0.000 1.150 154 L HN 0.269 nan 8.230 nan 0.000 0.442 155 T N -0.335 114.256 114.554 0.063 0.000 2.924 155 T HA 0.371 4.721 4.350 0.000 0.000 0.291 155 T C -0.419 174.355 174.700 0.124 0.000 1.045 155 T CA -1.270 60.854 62.100 0.039 0.000 1.015 155 T CB 1.694 70.383 68.868 -0.299 0.000 1.103 155 T HN 0.561 nan 8.240 nan 0.000 0.496 156 K N 1.023 121.564 120.400 0.235 0.000 2.530 156 K HA -0.001 4.319 4.320 0.000 0.000 0.280 156 K C -0.123 176.497 176.600 0.033 0.000 1.004 156 K CA -0.207 56.218 56.287 0.231 0.000 1.071 156 K CB 0.402 33.031 32.500 0.215 0.000 0.876 156 K HN 0.694 nan 8.250 nan 0.000 0.487 157 K N 2.961 123.353 120.400 -0.014 0.000 2.180 157 K HA 0.109 4.429 4.320 0.000 0.000 0.250 157 K C -0.300 176.275 176.600 -0.042 0.000 1.135 157 K CA 0.252 56.507 56.287 -0.053 0.000 1.037 157 K CB -0.439 32.004 32.500 -0.094 0.000 1.624 157 K HN 0.925 nan 8.250 nan 0.000 0.382 158 G N 3.500 112.280 108.800 -0.033 0.000 2.462 158 G HA2 -0.292 3.668 3.960 0.000 0.000 0.283 158 G HA3 -0.292 3.668 3.960 0.000 0.000 0.283 158 G C 0.205 175.099 174.900 -0.010 0.000 1.043 158 G CA 0.339 45.423 45.100 -0.028 0.000 1.300 158 G HN 1.255 nan 8.290 nan 0.000 0.518 159 S N -2.254 113.447 115.700 0.003 0.000 3.238 159 S HA -0.252 4.218 4.470 0.000 0.000 0.366 159 S C 0.686 175.313 174.600 0.045 0.000 1.130 159 S CA 1.886 60.100 58.200 0.025 0.000 1.022 159 S CB -1.585 61.621 63.200 0.010 0.000 0.913 159 S HN 2.427 nan 8.310 nan 0.000 0.545 160 S N 0.361 116.086 115.700 0.042 0.000 2.399 160 S HA 0.498 4.968 4.470 0.000 0.000 0.215 160 S C -0.886 173.742 174.600 0.047 0.000 1.456 160 S CA -0.720 57.499 58.200 0.032 0.000 1.199 160 S CB 0.374 63.558 63.200 -0.027 0.000 1.063 160 S HN 0.522 nan 8.310 nan 0.000 0.476 161 Y N 6.722 127.046 120.300 0.039 0.000 2.931 161 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 161 Y C -2.051 173.934 175.900 0.140 0.000 1.115 161 Y CA -2.133 56.043 58.100 0.128 0.000 1.283 161 Y CB 0.738 39.327 38.460 0.214 0.000 1.215 161 Y HN 0.482 nan 8.280 nan 0.000 0.534 162 P HA -0.023 nan 4.420 nan 0.000 0.271 162 P C -1.054 176.459 177.300 0.355 0.000 1.244 162 P CA -0.401 62.773 63.100 0.123 0.000 0.793 162 P CB 1.051 32.703 31.700 -0.080 0.000 0.984 163 K N 1.586 122.154 120.400 0.280 0.000 2.278 163 K HA 0.179 4.499 4.320 0.000 0.000 0.289 163 K C 0.049 176.825 176.600 0.293 0.000 1.080 163 K CA -0.576 55.900 56.287 0.315 0.000 0.934 163 K CB -0.609 32.031 32.500 0.233 0.000 1.093 163 K HN 0.289 nan 8.250 nan 0.000 0.459 164 L N 1.376 122.807 121.223 0.348 0.000 2.418 164 L HA 0.508 4.848 4.340 0.000 0.000 0.265 164 L C -0.206 176.764 176.870 0.167 0.000 1.143 164 L CA 0.014 55.015 54.840 0.268 0.000 0.809 164 L CB 1.737 43.902 42.059 0.178 0.000 1.124 164 L HN 0.423 nan 8.230 nan 0.000 0.456 165 S N 1.017 116.780 115.700 0.105 0.000 2.609 165 S HA 0.594 5.064 4.470 0.000 0.000 0.250 165 S C -0.902 173.683 174.600 -0.025 0.000 1.112 165 S CA -0.714 57.523 58.200 0.061 0.000 1.102 165 S CB 0.274 63.506 63.200 0.054 0.000 1.124 165 S HN 0.834 nan 8.310 nan 0.000 0.460 166 K N 1.867 122.239 120.400 -0.046 0.000 2.267 166 K HA 0.874 5.194 4.320 0.000 0.000 0.246 166 K C -0.922 175.661 176.600 -0.029 0.000 0.954 166 K CA -0.384 55.757 56.287 -0.244 0.000 0.824 166 K CB 1.938 34.019 32.500 -0.699 0.000 1.167 166 K HN 0.485 nan 8.250 nan 0.000 0.431 167 S N 0.835 116.535 115.700 -0.000 0.000 2.618 167 S HA 0.560 5.030 4.470 0.000 0.000 0.277 167 S C -1.991 172.877 174.600 0.447 0.000 1.138 167 S CA -0.660 57.689 58.200 0.249 0.000 0.844 167 S CB 1.066 64.340 63.200 0.124 0.000 1.127 167 S HN 0.513 nan 8.310 nan 0.000 0.474 168 Y N 0.515 121.015 120.300 0.333 0.000 2.513 168 Y HA 0.664 5.215 4.550 0.000 0.000 0.340 168 Y C -1.815 174.183 175.900 0.163 0.000 1.055 168 Y CA -0.719 57.551 58.100 0.284 0.000 1.020 168 Y CB 1.002 39.620 38.460 0.264 0.000 1.301 168 Y HN 0.453 nan 8.280 nan 0.000 0.453 169 V N 5.069 124.426 119.914 -0.929 0.000 2.459 169 V HA 0.264 4.384 4.120 0.000 0.000 0.295 169 V C -0.513 174.928 176.094 -1.088 0.000 1.029 169 V CA -1.032 60.844 62.300 -0.707 0.000 0.874 169 V CB 1.531 33.152 31.823 -0.336 0.000 0.985 169 V HN 0.754 nan 8.190 nan 0.000 0.438 170 N N 4.463 122.876 118.700 -0.478 0.000 2.421 170 N HA 0.087 4.827 4.740 0.000 0.000 0.260 170 N C -0.231 175.235 175.510 -0.074 0.000 1.173 170 N CA 0.251 53.230 53.050 -0.119 0.000 0.960 170 N CB -0.034 38.523 38.487 0.117 0.000 1.273 170 N HN 0.587 nan 8.380 nan 0.000 0.497 171 N N 3.690 122.343 118.700 -0.078 0.000 2.990 171 N HA 0.166 4.906 4.740 0.000 0.000 0.288 171 N C -0.219 175.278 175.510 -0.023 0.000 1.624 171 N CA -0.168 52.851 53.050 -0.052 0.000 0.961 171 N CB 0.805 39.243 38.487 -0.081 0.000 1.259 171 N HN 0.493 nan 8.380 nan 0.000 0.489 172 K N -1.046 119.365 120.400 0.018 0.000 2.538 172 K HA 0.195 4.516 4.320 0.000 0.000 0.215 172 K C 1.044 177.667 176.600 0.039 0.000 1.345 172 K CA 0.293 56.593 56.287 0.021 0.000 0.985 172 K CB 1.402 33.938 32.500 0.061 0.000 1.116 172 K HN 0.396 nan 8.250 nan 0.000 0.582 173 G N 2.435 111.262 108.800 0.045 0.000 2.184 173 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 173 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 173 G C 0.275 175.213 174.900 0.065 0.000 0.975 173 G CA 1.196 46.323 45.100 0.045 0.000 0.642 173 G HN 0.316 nan 8.290 nan 0.000 0.536 174 K N -0.463 119.991 120.400 0.090 0.000 2.158 174 K HA 0.663 4.983 4.320 0.000 0.000 0.243 174 K C -0.197 176.487 176.600 0.139 0.000 1.079 174 K CA -0.908 55.446 56.287 0.112 0.000 0.920 174 K CB 1.153 33.730 32.500 0.129 0.000 1.400 174 K HN 0.176 nan 8.250 nan 0.000 0.561 175 E N 0.821 121.119 120.200 0.163 0.000 2.202 175 E HA 0.355 4.705 4.350 0.000 0.000 0.272 175 E C -1.296 175.445 176.600 0.235 0.000 0.951 175 E CA -0.723 55.790 56.400 0.188 0.000 0.813 175 E CB 2.073 31.880 29.700 0.179 0.000 1.151 175 E HN 0.064 nan 8.360 nan 0.000 0.398 176 V N 3.455 123.525 119.914 0.259 0.000 2.448 176 V HA 0.203 4.323 4.120 0.000 0.000 0.295 176 V C -0.675 175.577 176.094 0.264 0.000 1.025 176 V CA -0.829 61.641 62.300 0.284 0.000 0.859 176 V CB 1.435 33.463 31.823 0.343 0.000 0.988 176 V HN 0.479 nan 8.190 nan 0.000 0.431 177 L N 7.182 128.564 121.223 0.264 0.000 2.261 177 L HA 0.557 4.897 4.340 0.000 0.000 0.289 177 L C -0.365 176.665 176.870 0.267 0.000 1.059 177 L CA 0.394 55.408 54.840 0.290 0.000 0.816 177 L CB 1.163 43.373 42.059 0.252 0.000 1.191 177 L HN 0.456 nan 8.230 nan 0.000 0.431 178 V N 6.691 126.789 119.914 0.306 0.000 2.384 178 V HA 0.478 4.598 4.120 0.000 0.000 0.287 178 V C -0.255 176.112 176.094 0.454 0.000 1.020 178 V CA -0.544 61.935 62.300 0.299 0.000 0.850 178 V CB 1.449 33.471 31.823 0.331 0.000 0.987 178 V HN 0.532 nan 8.190 nan 0.000 0.436 179 L N 5.357 126.795 121.223 0.359 0.000 2.342 179 L HA 0.852 5.192 4.340 0.000 0.000 0.271 179 L C -0.499 176.605 176.870 0.391 0.000 1.008 179 L CA -0.130 54.888 54.840 0.298 0.000 0.818 179 L CB 1.707 43.856 42.059 0.151 0.000 1.296 179 L HN 0.886 nan 8.230 nan 0.000 0.427 180 W N 0.853 122.229 121.300 0.128 0.000 2.937 180 W HA 0.846 5.507 4.660 0.000 0.000 0.360 180 W C -0.835 175.700 176.519 0.026 0.000 1.215 180 W CA -0.999 56.396 57.345 0.082 0.000 1.183 180 W CB 0.929 30.513 29.460 0.207 0.000 1.458 180 W HN 0.696 nan 8.180 nan 0.000 0.574 181 G N 0.006 108.894 108.800 0.146 0.000 2.733 181 G HA2 0.724 4.684 3.960 0.000 0.000 0.288 181 G HA3 0.724 4.684 3.960 0.000 0.000 0.288 181 G C -2.385 172.477 174.900 -0.064 0.000 1.373 181 G CA -1.141 43.865 45.100 -0.156 0.000 0.895 181 G HN 0.887 nan 8.290 nan 0.000 0.479 182 V N 0.375 120.153 119.914 -0.227 0.000 2.569 182 V HA 0.350 4.470 4.120 0.000 0.000 0.301 182 V C -0.669 175.190 176.094 -0.391 0.000 1.044 182 V CA -0.766 61.368 62.300 -0.277 0.000 0.874 182 V CB 1.464 33.106 31.823 -0.301 0.000 1.002 182 V HN 0.919 nan 8.190 nan 0.000 0.424 183 H N 4.674 123.455 119.070 -0.483 0.000 2.525 183 H HA 0.480 5.036 4.556 0.000 0.000 0.339 183 H C -0.865 174.199 175.328 -0.441 0.000 1.109 183 H CA -0.697 55.128 56.048 -0.371 0.000 1.352 183 H CB 0.869 30.518 29.762 -0.188 0.000 1.461 183 H HN 0.685 nan 8.280 nan 0.000 0.533 184 H N 5.235 124.512 119.070 0.345 0.000 2.675 184 H HA 0.207 4.763 4.556 0.000 0.000 0.258 184 H C -2.509 172.866 175.328 0.078 0.000 1.271 184 H CA -2.000 54.115 56.048 0.112 0.000 1.462 184 H CB 0.882 30.724 29.762 0.134 0.000 1.467 184 H HN 0.594 nan 8.280 nan 0.000 0.501 185 P HA -0.045 nan 4.420 nan 0.000 0.268 185 P C -1.480 175.891 177.300 0.119 0.000 1.208 185 P CA -0.828 62.276 63.100 0.007 0.000 0.777 185 P CB 1.103 32.761 31.700 -0.069 0.000 0.875 186 P HA -0.067 nan 4.420 nan 0.000 0.215 186 P C 0.121 177.467 177.300 0.077 0.000 1.157 186 P CA 1.610 64.777 63.100 0.111 0.000 0.856 186 P CB -0.004 31.767 31.700 0.118 0.000 0.786 187 T N -4.815 109.780 114.554 0.068 0.000 2.863 187 T HA 0.581 4.931 4.350 0.000 0.000 0.285 187 T C 1.452 176.177 174.700 0.042 0.000 1.009 187 T CA -0.256 61.874 62.100 0.049 0.000 0.989 187 T CB 1.444 70.337 68.868 0.043 0.000 1.004 187 T HN 0.017 nan 8.240 nan 0.000 0.455 188 G N 1.531 110.352 108.800 0.036 0.000 2.517 188 G HA2 -0.219 3.741 3.960 0.000 0.000 0.222 188 G HA3 -0.219 3.741 3.960 0.000 0.000 0.222 188 G C 1.248 176.163 174.900 0.026 0.000 1.109 188 G CA 1.442 46.561 45.100 0.032 0.000 0.746 188 G HN 0.817 nan 8.290 nan 0.000 0.576 189 T N 0.964 115.531 114.554 0.022 0.000 2.708 189 T HA -0.097 4.253 4.350 0.000 0.000 0.266 189 T C 1.936 176.640 174.700 0.007 0.000 1.037 189 T CA 1.370 63.478 62.100 0.013 0.000 1.146 189 T CB -0.246 68.630 68.868 0.013 0.000 0.865 189 T HN 0.288 nan 8.240 nan 0.000 0.435 190 D N 0.733 121.141 120.400 0.014 0.000 2.178 190 D HA -0.101 4.539 4.640 0.000 0.000 0.202 190 D C 2.295 178.588 176.300 -0.012 0.000 0.974 190 D CA 0.956 54.957 54.000 0.002 0.000 0.841 190 D CB -0.231 40.589 40.800 0.032 0.000 0.953 190 D HN 0.293 nan 8.370 nan 0.000 0.478 191 Q N 1.082 120.896 119.800 0.024 0.000 2.112 191 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 191 Q C 2.070 178.093 176.000 0.038 0.000 0.987 191 Q CA 1.581 57.426 55.803 0.069 0.000 0.858 191 Q CB -0.099 28.682 28.738 0.072 0.000 0.905 191 Q HN 0.225 nan 8.270 nan 0.000 0.420 192 Q N -0.065 119.741 119.800 0.011 0.000 1.975 192 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 192 Q C 2.198 178.176 176.000 -0.038 0.000 0.990 192 Q CA 1.980 57.782 55.803 -0.001 0.000 0.845 192 Q CB -0.939 27.798 28.738 -0.001 0.000 0.913 192 Q HN 0.622 nan 8.270 nan 0.000 0.420 193 S N 0.122 115.785 115.700 -0.060 0.000 2.493 193 S HA -0.058 4.412 4.470 0.000 0.000 0.243 193 S C 1.931 176.422 174.600 -0.182 0.000 0.991 193 S CA 0.815 58.957 58.200 -0.096 0.000 0.957 193 S CB -0.239 62.911 63.200 -0.083 0.000 0.756 193 S HN 0.226 nan 8.310 nan 0.000 0.521 194 L N -1.678 119.379 121.223 -0.277 0.000 2.435 194 L HA 0.292 4.632 4.340 0.000 0.000 0.195 194 L C 1.285 177.746 176.870 -0.682 0.000 1.072 194 L CA 0.564 55.041 54.840 -0.605 0.000 0.833 194 L CB -0.009 41.502 42.059 -0.913 0.000 1.081 194 L HN 0.287 nan 8.230 nan 0.000 0.485 195 Y N -1.716 118.575 120.300 -0.015 0.000 2.588 195 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 195 Y C 1.190 177.056 175.900 -0.057 0.000 1.157 195 Y CA -0.552 57.494 58.100 -0.089 0.000 1.215 195 Y CB 0.442 38.660 38.460 -0.403 0.000 1.245 195 Y HN 0.040 nan 8.280 nan 0.000 0.534 196 Q N -0.038 119.802 119.800 0.068 0.000 1.849 196 Q HA -0.287 4.053 4.340 0.000 0.000 0.327 196 Q C -0.447 175.586 176.000 0.054 0.000 1.529 196 Q CA 1.719 57.561 55.803 0.065 0.000 0.932 196 Q CB -1.471 27.333 28.738 0.109 0.000 2.091 196 Q HN 0.669 nan 8.270 nan 0.000 0.685 197 N N 1.459 120.192 118.700 0.056 0.000 1.920 197 N HA 0.060 4.800 4.740 0.000 0.000 0.307 197 N C 0.748 176.273 175.510 0.025 0.000 1.305 197 N CA 0.988 54.058 53.050 0.033 0.000 0.800 197 N CB 0.135 38.635 38.487 0.022 0.000 1.035 197 N HN 0.577 nan 8.380 nan 0.000 0.498 198 A N 2.689 125.521 122.820 0.021 0.000 1.898 198 A HA -0.109 4.211 4.320 0.000 0.000 0.216 198 A C 0.329 177.924 177.584 0.018 0.000 1.181 198 A CA 1.169 53.219 52.037 0.022 0.000 0.620 198 A CB 0.151 19.160 19.000 0.016 0.000 0.819 198 A HN 0.643 nan 8.150 nan 0.000 0.442 199 D N -0.283 120.120 120.400 0.005 0.000 2.432 199 D HA 0.571 5.211 4.640 0.000 0.000 0.265 199 D C -0.194 176.100 176.300 -0.010 0.000 1.160 199 D CA 0.212 54.212 54.000 0.001 0.000 0.911 199 D CB 1.037 41.832 40.800 -0.009 0.000 1.052 199 D HN 0.353 nan 8.370 nan 0.000 0.508 200 A N 1.974 124.796 122.820 0.003 0.000 2.298 200 A HA 0.880 5.200 4.320 0.000 0.000 0.302 200 A C -0.672 177.012 177.584 0.167 0.000 1.177 200 A CA -0.612 51.447 52.037 0.036 0.000 0.912 200 A CB 1.028 19.986 19.000 -0.069 0.000 1.331 200 A HN 0.549 nan 8.150 nan 0.000 0.504 201 Y N -3.515 116.756 120.300 -0.048 0.000 2.656 201 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 201 Y C -1.594 174.313 175.900 0.011 0.000 1.179 201 Y CA -1.459 56.640 58.100 -0.002 0.000 1.050 201 Y CB 1.073 39.545 38.460 0.020 0.000 1.308 201 Y HN 0.467 nan 8.280 nan 0.000 0.456 202 V N 1.806 121.628 119.914 -0.153 0.000 2.656 202 V HA 0.614 4.734 4.120 0.000 0.000 0.307 202 V C -0.866 175.105 176.094 -0.204 0.000 1.051 202 V CA -0.638 61.535 62.300 -0.211 0.000 0.893 202 V CB 1.747 33.559 31.823 -0.017 0.000 0.999 202 V HN 0.747 nan 8.190 nan 0.000 0.426 203 S N 3.208 118.734 115.700 -0.290 0.000 2.775 203 S HA 0.651 5.121 4.470 0.000 0.000 0.277 203 S C -0.992 173.461 174.600 -0.245 0.000 1.156 203 S CA -0.380 57.684 58.200 -0.226 0.000 1.081 203 S CB 1.123 64.143 63.200 -0.301 0.000 1.054 203 S HN 0.498 nan 8.310 nan 0.000 0.482 204 V N 3.575 123.330 119.914 -0.264 0.000 2.617 204 V HA 0.959 5.079 4.120 0.000 0.000 0.298 204 V C 0.897 176.843 176.094 -0.246 0.000 1.048 204 V CA -0.209 61.736 62.300 -0.590 0.000 0.964 204 V CB 1.414 32.577 31.823 -1.100 0.000 1.004 204 V HN 0.994 nan 8.190 nan 0.000 0.466 205 G N 1.714 110.348 108.800 -0.277 0.000 2.732 205 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 205 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 205 G C -0.809 174.063 174.900 -0.046 0.000 1.448 205 G CA 0.253 45.324 45.100 -0.048 0.000 0.911 205 G HN 1.096 nan 8.290 nan 0.000 0.528 206 S N -0.776 114.952 115.700 0.046 0.000 3.287 206 S HA 0.657 5.127 4.470 0.000 0.000 0.324 206 S C 1.171 175.806 174.600 0.059 0.000 1.205 206 S CA 0.555 58.784 58.200 0.048 0.000 1.020 206 S CB 0.835 64.077 63.200 0.071 0.000 1.398 206 S HN 0.676 nan 8.310 nan 0.000 0.679 207 S N 1.541 117.278 115.700 0.063 0.000 2.357 207 S HA 0.011 4.481 4.470 0.000 0.000 0.221 207 S C 1.759 176.391 174.600 0.052 0.000 1.031 207 S CA 1.435 59.665 58.200 0.050 0.000 0.982 207 S CB -0.494 62.734 63.200 0.047 0.000 0.853 207 S HN 0.778 nan 8.310 nan 0.000 0.458 208 K N -0.542 119.906 120.400 0.080 0.000 2.348 208 K HA 0.156 4.476 4.320 0.000 0.000 0.194 208 K C 0.238 176.879 176.600 0.068 0.000 1.052 208 K CA -0.033 56.294 56.287 0.066 0.000 1.004 208 K CB -0.001 32.546 32.500 0.079 0.000 0.873 208 K HN 0.336 nan 8.250 nan 0.000 0.523 209 Y N 1.882 122.180 120.300 -0.003 0.000 2.334 209 Y HA 0.331 4.881 4.550 0.000 0.000 0.328 209 Y C -1.063 174.807 175.900 -0.050 0.000 1.130 209 Y CA -0.581 57.509 58.100 -0.017 0.000 1.163 209 Y CB 1.382 39.845 38.460 0.004 0.000 1.207 209 Y HN 0.137 nan 8.280 nan 0.000 0.471 210 N N 4.422 122.953 118.700 -0.282 0.000 2.648 210 N HA 0.334 5.074 4.740 0.000 0.000 0.272 210 N C -2.020 173.304 175.510 -0.309 0.000 1.118 210 N CA -0.648 52.320 53.050 -0.136 0.000 0.973 210 N CB 0.956 39.376 38.487 -0.113 0.000 1.565 210 N HN 0.791 nan 8.380 nan 0.000 0.542 211 R N 2.071 122.473 120.500 -0.164 0.000 2.634 211 R HA 0.484 4.824 4.340 0.000 0.000 0.263 211 R C -1.791 174.286 176.300 -0.372 0.000 1.060 211 R CA -0.729 55.181 56.100 -0.317 0.000 0.898 211 R CB 1.378 31.455 30.300 -0.372 0.000 1.253 211 R HN 0.588 nan 8.270 nan 0.000 0.461 212 R N 3.568 123.750 120.500 -0.531 0.000 2.561 212 R HA 0.470 4.810 4.340 0.000 0.000 0.297 212 R C -1.575 174.404 176.300 -0.535 0.000 0.969 212 R CA -0.385 55.475 56.100 -0.400 0.000 0.879 212 R CB 0.966 31.176 30.300 -0.150 0.000 1.178 212 R HN 0.335 nan 8.270 nan 0.000 0.445 213 F N 0.850 120.788 119.950 -0.020 0.000 2.507 213 F HA 0.534 5.061 4.527 0.000 0.000 0.327 213 F C 0.487 176.331 175.800 0.073 0.000 1.068 213 F CA -0.800 57.218 58.000 0.030 0.000 0.965 213 F CB 2.418 41.428 39.000 0.016 0.000 1.192 213 F HN 0.297 nan 8.300 nan 0.000 0.476 214 T N 2.257 116.992 114.554 0.301 0.000 2.921 214 T HA 0.527 4.877 4.350 0.000 0.000 0.297 214 T C -2.933 171.923 174.700 0.261 0.000 1.013 214 T CA -2.093 60.142 62.100 0.225 0.000 0.990 214 T CB 1.216 70.177 68.868 0.155 0.000 1.023 214 T HN 0.213 nan 8.240 nan 0.000 0.447 215 P HA 0.189 nan 4.420 nan 0.000 0.264 215 P C -0.643 176.790 177.300 0.222 0.000 1.183 215 P CA 0.187 63.465 63.100 0.298 0.000 0.763 215 P CB 0.290 32.068 31.700 0.131 0.000 0.807 216 E N 2.763 123.081 120.200 0.197 0.000 2.969 216 E HA 0.219 4.569 4.350 0.000 0.000 0.213 216 E C -0.112 176.506 176.600 0.029 0.000 1.107 216 E CA -0.358 56.044 56.400 0.004 0.000 1.007 216 E CB 0.181 29.782 29.700 -0.164 0.000 1.326 216 E HN 0.432 nan 8.360 nan 0.000 0.432 217 I N 2.078 122.694 120.570 0.076 0.000 2.648 217 I HA 0.193 4.363 4.170 0.000 0.000 0.284 217 I C 0.568 176.713 176.117 0.048 0.000 1.153 217 I CA 0.426 61.770 61.300 0.073 0.000 1.426 217 I CB 0.652 38.692 38.000 0.067 0.000 1.381 217 I HN 0.418 nan 8.210 nan 0.000 0.571 218 A N 4.927 127.779 122.820 0.053 0.000 2.573 218 A HA 0.845 5.165 4.320 0.000 0.000 0.310 218 A C -1.623 175.989 177.584 0.047 0.000 1.142 218 A CA -0.409 51.651 52.037 0.040 0.000 0.620 218 A CB 0.728 19.742 19.000 0.024 0.000 1.382 218 A HN 0.725 nan 8.150 nan 0.000 0.545 219 A N 0.369 123.211 122.820 0.037 0.000 2.273 219 A HA 0.755 5.075 4.320 0.000 0.000 0.315 219 A C -0.188 177.416 177.584 0.033 0.000 1.256 219 A CA -0.443 51.617 52.037 0.038 0.000 0.851 219 A CB 0.358 19.377 19.000 0.032 0.000 1.172 219 A HN 0.702 nan 8.150 nan 0.000 0.508 220 R N 2.611 123.134 120.500 0.038 0.000 2.744 220 R HA 0.551 4.891 4.340 0.000 0.000 0.279 220 R C -2.904 173.413 176.300 0.029 0.000 0.977 220 R CA -1.885 54.233 56.100 0.030 0.000 0.906 220 R CB 1.094 31.412 30.300 0.030 0.000 1.197 220 R HN 0.409 nan 8.270 nan 0.000 0.463 221 P HA -0.086 nan 4.420 nan 0.000 0.270 221 P C -0.810 176.501 177.300 0.019 0.000 1.216 221 P CA 0.082 63.193 63.100 0.019 0.000 0.788 221 P CB 0.523 32.232 31.700 0.014 0.000 0.883 222 K N 0.637 121.049 120.400 0.021 0.000 2.234 222 K HA 0.401 4.721 4.320 0.000 0.000 0.282 222 K C -1.003 175.603 176.600 0.011 0.000 1.039 222 K CA -0.523 55.777 56.287 0.022 0.000 0.928 222 K CB 0.803 33.322 32.500 0.031 0.000 1.039 222 K HN 0.130 nan 8.250 nan 0.000 0.470 223 V N 4.763 124.676 119.914 -0.002 0.000 2.443 223 V HA 0.278 4.398 4.120 0.000 0.000 0.293 223 V C 0.189 176.280 176.094 -0.005 0.000 1.021 223 V CA -0.808 61.485 62.300 -0.012 0.000 0.848 223 V CB 1.150 32.950 31.823 -0.039 0.000 0.998 223 V HN 0.866 nan 8.190 nan 0.000 0.424 224 R N 2.658 123.167 120.500 0.015 0.000 3.525 224 R HA -0.190 4.150 4.340 0.000 0.000 0.276 224 R C -0.079 176.255 176.300 0.056 0.000 1.116 224 R CA 0.793 56.914 56.100 0.036 0.000 0.745 224 R CB -1.256 29.068 30.300 0.041 0.000 1.185 224 R HN 0.997 nan 8.270 nan 0.000 0.454 225 D N 0.238 120.667 120.400 0.049 0.000 2.848 225 D HA -0.140 4.500 4.640 0.000 0.000 0.245 225 D C -0.917 175.436 176.300 0.088 0.000 1.122 225 D CA 1.487 55.525 54.000 0.063 0.000 0.769 225 D CB -0.099 40.742 40.800 0.067 0.000 1.025 225 D HN 0.287 nan 8.370 nan 0.000 0.423 226 Q N -0.826 119.015 119.800 0.068 0.000 2.364 226 Q HA 0.605 4.945 4.340 0.000 0.000 0.257 226 Q C -0.094 175.937 176.000 0.052 0.000 0.956 226 Q CA -0.041 55.815 55.803 0.088 0.000 0.924 226 Q CB 1.592 30.358 28.738 0.046 0.000 1.413 226 Q HN 0.136 nan 8.270 nan 0.000 0.418 227 A N 1.075 123.951 122.820 0.092 0.000 2.390 227 A HA 0.481 4.801 4.320 0.000 0.000 0.232 227 A C 0.799 178.446 177.584 0.106 0.000 1.233 227 A CA 0.711 52.793 52.037 0.077 0.000 0.907 227 A CB 0.424 19.471 19.000 0.078 0.000 0.967 227 A HN 0.552 nan 8.150 nan 0.000 0.512 228 G N -0.451 108.449 108.800 0.166 0.000 2.522 228 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 228 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 228 G C -0.199 174.779 174.900 0.131 0.000 1.210 228 G CA -0.528 44.739 45.100 0.279 0.000 0.960 228 G HN 0.187 nan 8.290 nan 0.000 0.497 229 R N -0.981 119.680 120.500 0.269 0.000 2.869 229 R HA 0.658 4.998 4.340 0.000 0.000 0.263 229 R C -1.183 175.300 176.300 0.306 0.000 1.066 229 R CA -0.969 55.208 56.100 0.128 0.000 0.960 229 R CB 2.050 32.443 30.300 0.156 0.000 1.221 229 R HN 0.567 nan 8.270 nan 0.000 0.474 230 M N 1.705 121.380 119.600 0.126 0.000 2.265 230 M HA 0.316 4.796 4.480 0.000 0.000 0.262 230 M C -1.865 174.229 176.300 -0.344 0.000 1.026 230 M CA -0.509 54.752 55.300 -0.065 0.000 0.987 230 M CB 1.697 34.294 32.600 -0.005 0.000 1.937 230 M HN 0.372 nan 8.290 nan 0.000 0.481 231 N N 3.684 122.182 118.700 -0.336 0.000 2.438 231 N HA 0.422 5.162 4.740 0.000 0.000 0.282 231 N C -1.763 173.238 175.510 -0.850 0.000 1.037 231 N CA -0.016 52.773 53.050 -0.435 0.000 0.942 231 N CB 0.832 39.217 38.487 -0.170 0.000 1.136 231 N HN 0.429 nan 8.380 nan 0.000 0.481 232 Y N 1.392 121.230 120.300 -0.770 0.000 2.361 232 Y HA 0.444 4.994 4.550 0.000 0.000 0.332 232 Y C -0.179 174.998 175.900 -1.205 0.000 1.101 232 Y CA -0.480 57.050 58.100 -0.951 0.000 1.137 232 Y CB 0.819 38.521 38.460 -1.263 0.000 1.207 232 Y HN 0.405 nan 8.280 nan 0.000 0.463 233 Y N 0.837 120.680 120.300 -0.762 0.000 2.634 233 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 233 Y C -0.630 174.835 175.900 -0.726 0.000 1.058 233 Y CA -1.706 55.889 58.100 -0.842 0.000 1.081 233 Y CB 2.122 39.722 38.460 -1.433 0.000 1.295 233 Y HN 0.711 nan 8.280 nan 0.000 0.487 234 W N -0.653 120.412 121.300 -0.391 0.000 3.005 234 W HA 0.697 5.357 4.660 0.000 0.000 0.343 234 W C -2.062 174.524 176.519 0.112 0.000 1.243 234 W CA -0.967 56.317 57.345 -0.102 0.000 1.186 234 W CB 1.448 30.963 29.460 0.092 0.000 1.453 234 W HN 0.668 nan 8.180 nan 0.000 0.575 235 T N 0.907 115.716 114.554 0.424 0.000 2.907 235 T HA 0.419 4.769 4.350 0.000 0.000 0.344 235 T C -1.912 173.050 174.700 0.436 0.000 1.675 235 T CA -0.650 61.614 62.100 0.274 0.000 1.076 235 T CB 1.049 69.994 68.868 0.128 0.000 1.483 235 T HN 0.499 nan 8.240 nan 0.000 0.487 236 L N 4.015 125.477 121.223 0.398 0.000 2.255 236 L HA 0.524 4.864 4.340 0.000 0.000 0.289 236 L C -0.275 176.749 176.870 0.256 0.000 1.046 236 L CA -0.969 54.073 54.840 0.338 0.000 0.816 236 L CB 1.093 43.348 42.059 0.328 0.000 1.197 236 L HN 0.476 nan 8.230 nan 0.000 0.427 237 L N 4.519 125.890 121.223 0.247 0.000 2.313 237 L HA 0.229 4.569 4.340 0.000 0.000 0.282 237 L C 0.419 177.404 176.870 0.192 0.000 1.092 237 L CA 0.253 55.222 54.840 0.215 0.000 0.831 237 L CB 0.571 42.779 42.059 0.249 0.000 1.159 237 L HN 0.496 nan 8.230 nan 0.000 0.442 238 E N 5.846 126.138 120.200 0.154 0.000 2.392 238 E HA 0.168 4.518 4.350 0.000 0.000 0.259 238 E C -2.232 174.432 176.600 0.108 0.000 1.108 238 E CA -1.681 54.795 56.400 0.126 0.000 0.916 238 E CB 0.091 29.852 29.700 0.102 0.000 0.989 238 E HN 0.485 nan 8.360 nan 0.000 0.432 239 P HA -0.020 nan 4.420 nan 0.000 0.265 239 P C 0.408 177.734 177.300 0.043 0.000 1.222 239 P CA 1.063 64.204 63.100 0.068 0.000 0.767 239 P CB 0.464 32.200 31.700 0.062 0.000 0.801 240 G N 2.892 111.705 108.800 0.022 0.000 2.475 240 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 240 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 240 G C 0.415 175.311 174.900 -0.005 0.000 1.127 240 G CA 0.008 45.108 45.100 -0.000 0.000 0.681 240 G HN 0.597 nan 8.290 nan 0.000 0.517 241 D N 1.496 121.909 120.400 0.023 0.000 2.341 241 D HA 0.481 5.121 4.640 0.000 0.000 0.235 241 D C 0.215 176.524 176.300 0.014 0.000 1.265 241 D CA 1.355 55.373 54.000 0.029 0.000 0.888 241 D CB 0.504 41.340 40.800 0.060 0.000 1.192 241 D HN 0.276 nan 8.370 nan 0.000 0.462 242 T N 1.752 116.320 114.554 0.025 0.000 2.881 242 T HA 0.422 4.772 4.350 0.000 0.000 0.290 242 T C -0.280 174.461 174.700 0.069 0.000 1.000 242 T CA -0.587 61.530 62.100 0.027 0.000 0.978 242 T CB 0.828 69.699 68.868 0.006 0.000 0.997 242 T HN 0.356 nan 8.240 nan 0.000 0.443 243 I N 2.374 123.023 120.570 0.131 0.000 2.437 243 I HA 0.603 4.773 4.170 0.000 0.000 0.298 243 I C -0.784 175.412 176.117 0.131 0.000 0.984 243 I CA -0.214 61.138 61.300 0.088 0.000 1.214 243 I CB 1.293 39.368 38.000 0.124 0.000 1.365 243 I HN 0.539 nan 8.210 nan 0.000 0.469 244 T N 7.139 121.682 114.554 -0.019 0.000 2.965 244 T HA 0.426 4.776 4.350 0.000 0.000 0.306 244 T C -0.732 173.921 174.700 -0.080 0.000 0.991 244 T CA -0.225 61.908 62.100 0.055 0.000 1.001 244 T CB 0.330 69.216 68.868 0.029 0.000 0.984 244 T HN 0.213 nan 8.240 nan 0.000 0.446 245 F N 2.036 121.968 119.950 -0.031 0.000 2.375 245 F HA 0.558 5.085 4.527 0.000 0.000 0.333 245 F C 0.999 176.758 175.800 -0.068 0.000 1.104 245 F CA -0.924 57.013 58.000 -0.104 0.000 1.149 245 F CB 0.944 39.904 39.000 -0.067 0.000 1.190 245 F HN 0.459 nan 8.300 nan 0.000 0.533 246 E N 1.703 121.926 120.200 0.038 0.000 2.378 246 E HA 0.630 4.980 4.350 0.000 0.000 0.282 246 E C -1.733 174.783 176.600 -0.139 0.000 0.910 246 E CA -0.333 56.062 56.400 -0.009 0.000 0.816 246 E CB 1.089 30.766 29.700 -0.037 0.000 1.359 246 E HN 0.763 nan 8.360 nan 0.000 0.397 247 A N 1.827 124.634 122.820 -0.021 0.000 2.485 247 A HA 0.754 5.074 4.320 0.000 0.000 0.292 247 A C 0.007 177.703 177.584 0.187 0.000 1.147 247 A CA -0.394 51.614 52.037 -0.048 0.000 0.750 247 A CB 1.815 20.794 19.000 -0.035 0.000 1.331 247 A HN 0.501 nan 8.150 nan 0.000 0.419 248 T N -2.726 111.944 114.554 0.194 0.000 3.516 248 T HA 0.580 4.930 4.350 0.000 0.000 0.300 248 T C 0.309 174.797 174.700 -0.353 0.000 0.995 248 T CA 0.435 62.671 62.100 0.226 0.000 0.982 248 T CB -0.407 68.640 68.868 0.299 0.000 1.199 248 T HN 2.555 nan 8.240 nan 0.000 0.481 249 G N 1.418 109.875 108.800 -0.572 0.000 2.453 249 G HA2 0.244 4.204 3.960 0.000 0.000 0.665 249 G HA3 0.244 4.204 3.960 0.000 0.000 0.665 249 G C -0.118 174.229 174.900 -0.922 0.000 1.411 249 G CA -0.295 44.178 45.100 -1.044 0.000 0.889 249 G HN 0.345 nan 8.290 nan 0.000 0.651 250 N N -2.457 115.230 118.700 -1.688 0.000 2.984 250 N HA -0.184 4.556 4.740 0.000 0.000 0.227 250 N C 0.471 175.736 175.510 -0.408 0.000 0.903 250 N CA 1.246 53.658 53.050 -1.062 0.000 0.995 250 N CB -0.757 37.331 38.487 -0.665 0.000 1.065 250 N HN 1.405 nan 8.380 nan 0.000 0.585 251 L N 3.121 124.187 121.223 -0.261 0.000 2.312 251 L HA 0.348 4.688 4.340 0.000 0.000 0.287 251 L C 0.057 176.870 176.870 -0.095 0.000 1.091 251 L CA -0.246 54.520 54.840 -0.124 0.000 0.846 251 L CB 0.152 42.161 42.059 -0.083 0.000 1.219 251 L HN -0.012 nan 8.230 nan 0.000 0.439 252 I N 5.755 126.266 120.570 -0.097 0.000 2.406 252 I HA 0.217 4.387 4.170 0.000 0.000 0.293 252 I C 0.961 177.082 176.117 0.007 0.000 1.101 252 I CA 0.006 61.258 61.300 -0.081 0.000 1.334 252 I CB -0.236 37.703 38.000 -0.101 0.000 1.421 252 I HN 0.736 nan 8.210 nan 0.000 0.513 253 A N 9.761 132.527 122.820 -0.089 0.000 2.351 253 A HA 0.582 4.902 4.320 0.000 0.000 0.257 253 A C -2.311 175.287 177.584 0.024 0.000 1.087 253 A CA -1.237 50.717 52.037 -0.139 0.000 0.798 253 A CB -0.153 18.602 19.000 -0.408 0.000 1.033 253 A HN 0.455 nan 8.150 nan 0.000 0.488 254 P HA 0.040 nan 4.420 nan 0.000 0.271 254 P C -0.264 177.128 177.300 0.154 0.000 1.233 254 P CA 0.038 63.144 63.100 0.009 0.000 0.764 254 P CB 0.449 31.992 31.700 -0.263 0.000 0.825 255 W N 5.016 126.289 121.300 -0.044 0.000 2.798 255 W HA 0.228 4.888 4.660 0.000 0.000 0.260 255 W C -0.662 175.600 176.519 -0.429 0.000 1.165 255 W CA 0.801 58.103 57.345 -0.071 0.000 1.501 255 W CB -0.134 29.405 29.460 0.132 0.000 1.023 255 W HN 0.220 nan 8.180 nan 0.000 0.615 256 Y N 0.191 120.325 120.300 -0.277 0.000 2.462 256 Y HA 0.637 5.187 4.550 0.000 0.000 0.346 256 Y C 0.354 175.728 175.900 -0.876 0.000 0.976 256 Y CA -0.887 56.816 58.100 -0.663 0.000 1.044 256 Y CB 1.506 39.513 38.460 -0.756 0.000 1.230 256 Y HN -0.096 nan 8.280 nan 0.000 0.455 257 A N 2.029 124.157 122.820 -1.153 0.000 2.486 257 A HA 0.939 5.259 4.320 0.000 0.000 0.289 257 A C -2.014 174.764 177.584 -1.344 0.000 1.176 257 A CA -0.690 50.667 52.037 -1.134 0.000 0.757 257 A CB 1.107 19.520 19.000 -0.978 0.000 1.337 257 A HN 0.503 nan 8.150 nan 0.000 0.423 258 F N -0.530 119.180 119.950 -0.400 0.000 2.540 258 F HA 0.673 5.200 4.527 0.000 0.000 0.317 258 F C 0.486 176.309 175.800 0.038 0.000 1.104 258 F CA -0.772 57.066 58.000 -0.271 0.000 0.913 258 F CB 2.125 40.869 39.000 -0.427 0.000 1.170 258 F HN 0.658 nan 8.300 nan 0.000 0.450 259 A N 4.379 127.399 122.820 0.332 0.000 2.252 259 A HA 0.746 5.066 4.320 0.000 0.000 0.309 259 A C -0.695 177.091 177.584 0.337 0.000 1.285 259 A CA -0.523 51.711 52.037 0.329 0.000 0.900 259 A CB 0.048 19.220 19.000 0.288 0.000 1.157 259 A HN 0.798 nan 8.150 nan 0.000 0.536 260 L N 2.881 124.280 121.223 0.294 0.000 2.312 260 L HA 0.348 4.688 4.340 0.000 0.000 0.281 260 L C -0.137 176.837 176.870 0.173 0.000 1.070 260 L CA -0.686 54.316 54.840 0.270 0.000 0.805 260 L CB 0.929 43.129 42.059 0.235 0.000 1.174 260 L HN 0.602 nan 8.230 nan 0.000 0.434 261 N N 3.187 121.961 118.700 0.124 0.000 2.469 261 N HA 0.251 4.991 4.740 0.000 0.000 0.253 261 N C -0.720 174.800 175.510 0.017 0.000 0.970 261 N CA -0.680 52.400 53.050 0.049 0.000 0.940 261 N CB 1.573 40.057 38.487 -0.005 0.000 1.128 261 N HN 0.355 nan 8.380 nan 0.000 0.503 262 R N 1.150 121.669 120.500 0.032 0.000 2.296 262 R HA 0.378 4.718 4.340 0.000 0.000 0.323 262 R C 0.608 176.907 176.300 -0.002 0.000 1.067 262 R CA -0.307 55.808 56.100 0.025 0.000 0.946 262 R CB 0.466 30.791 30.300 0.041 0.000 0.991 262 R HN 0.548 nan 8.270 nan 0.000 0.448 263 G N 0.356 109.146 108.800 -0.016 0.000 2.537 263 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 263 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 263 G C -0.684 174.211 174.900 -0.007 0.000 1.237 263 G CA -0.426 44.657 45.100 -0.029 0.000 0.968 263 G HN 0.538 nan 8.290 nan 0.000 0.481 264 S N -1.501 114.195 115.700 -0.007 0.000 2.704 264 S HA 0.683 5.153 4.470 0.000 0.000 0.305 264 S C 0.914 175.515 174.600 0.001 0.000 1.107 264 S CA 0.311 58.512 58.200 0.001 0.000 0.993 264 S CB 1.523 64.724 63.200 0.001 0.000 1.110 264 S HN 2.512 nan 8.310 nan 0.000 0.534 265 G N -0.103 108.698 108.800 0.002 0.000 2.198 265 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 265 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 265 G C 0.073 174.978 174.900 0.009 0.000 1.025 265 G CA 0.450 45.548 45.100 -0.003 0.000 0.769 265 G HN 1.179 nan 8.290 nan 0.000 0.507 266 S N -1.418 114.300 115.700 0.029 0.000 2.759 266 S HA 1.011 5.481 4.470 0.000 0.000 0.310 266 S C 0.381 175.013 174.600 0.054 0.000 1.123 266 S CA 0.717 58.961 58.200 0.074 0.000 0.959 266 S CB 2.045 65.315 63.200 0.116 0.000 1.172 266 S HN 2.043 nan 8.310 nan 0.000 0.539 267 G N 0.161 109.011 108.800 0.083 0.000 2.322 267 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 267 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 267 G C -1.986 172.922 174.900 0.013 0.000 1.369 267 G CA -0.812 44.301 45.100 0.021 0.000 0.821 267 G HN 0.741 nan 8.290 nan 0.000 0.536 268 I N 0.993 121.534 120.570 -0.049 0.000 2.392 268 I HA 0.647 4.817 4.170 0.000 0.000 0.295 268 I C 0.280 176.344 176.117 -0.089 0.000 0.985 268 I CA -0.870 60.381 61.300 -0.081 0.000 1.221 268 I CB 1.616 39.540 38.000 -0.126 0.000 1.366 268 I HN 0.665 nan 8.210 nan 0.000 0.467 269 I N 1.232 121.753 120.570 -0.081 0.000 2.969 269 I HA 0.593 4.763 4.170 0.000 0.000 0.307 269 I C -0.942 175.115 176.117 -0.100 0.000 1.149 269 I CA -0.450 60.784 61.300 -0.110 0.000 1.008 269 I CB 2.632 40.542 38.000 -0.149 0.000 1.232 269 I HN 0.286 nan 8.210 nan 0.000 0.435 270 T N 2.854 117.341 114.554 -0.110 0.000 2.772 270 T HA 0.594 4.944 4.350 0.000 0.000 0.288 270 T C -0.549 174.097 174.700 -0.090 0.000 0.994 270 T CA -0.471 61.576 62.100 -0.088 0.000 0.951 270 T CB 0.923 69.749 68.868 -0.071 0.000 0.933 270 T HN 0.712 nan 8.240 nan 0.000 0.447 271 S N 1.807 117.467 115.700 -0.067 0.000 2.537 271 S HA 0.394 4.864 4.470 0.000 0.000 0.271 271 S C -1.238 173.346 174.600 -0.026 0.000 1.148 271 S CA -0.735 57.434 58.200 -0.051 0.000 0.868 271 S CB 1.472 64.631 63.200 -0.070 0.000 1.115 271 S HN 0.545 nan 8.310 nan 0.000 0.461 272 D N 2.046 122.443 120.400 -0.005 0.000 2.501 272 D HA 0.337 4.977 4.640 0.000 0.000 0.226 272 D C 0.336 176.641 176.300 0.009 0.000 1.198 272 D CA 0.048 54.048 54.000 -0.000 0.000 0.830 272 D CB 0.944 41.748 40.800 0.006 0.000 1.014 272 D HN 0.606 nan 8.370 nan 0.000 0.496 273 A N 2.316 125.141 122.820 0.009 0.000 2.354 273 A HA 0.461 4.781 4.320 0.000 0.000 0.269 273 A C -2.155 175.438 177.584 0.014 0.000 1.109 273 A CA -1.070 50.975 52.037 0.013 0.000 0.800 273 A CB 0.281 19.288 19.000 0.011 0.000 1.045 273 A HN -0.082 nan 8.150 nan 0.000 0.489 274 P HA 0.145 nan 4.420 nan 0.000 0.268 274 P C -0.485 176.876 177.300 0.101 0.000 1.204 274 P CA 0.114 63.256 63.100 0.071 0.000 0.768 274 P CB 0.670 32.437 31.700 0.111 0.000 0.842 275 V N 5.046 125.045 119.914 0.142 0.000 2.498 275 V HA 0.235 4.355 4.120 0.000 0.000 0.279 275 V C 0.706 176.981 176.094 0.302 0.000 1.048 275 V CA -0.030 62.352 62.300 0.137 0.000 0.967 275 V CB -0.017 31.829 31.823 0.038 0.000 0.988 275 V HN 0.641 nan 8.190 nan 0.000 0.473 276 H N 1.831 120.903 119.070 0.002 0.000 2.908 276 H HA 0.300 4.856 4.556 0.000 0.000 0.350 276 H C -1.014 174.315 175.328 0.001 0.000 1.217 276 H CA -0.888 55.162 56.048 0.002 0.000 1.168 276 H CB 2.263 32.031 29.762 0.010 0.000 1.891 276 H HN 0.582 nan 8.280 nan 0.000 0.566 277 D N 1.449 121.912 120.400 0.106 0.000 2.558 277 D HA 0.191 4.831 4.640 0.000 0.000 0.221 277 D C -1.054 175.291 176.300 0.075 0.000 1.143 277 D CA 0.018 54.050 54.000 0.054 0.000 1.010 277 D CB -0.418 40.389 40.800 0.011 0.000 1.068 277 D HN 0.389 nan 8.370 nan 0.000 0.511 278 c N 3.356 122.006 118.600 0.084 0.000 2.698 278 c HA 0.717 5.287 4.570 0.000 0.000 0.309 278 c C -0.819 173.304 174.090 0.056 0.000 1.186 278 c CA -0.968 55.403 56.329 0.070 0.000 1.474 278 c CB 0.875 43.434 42.510 0.081 0.000 2.020 278 c HN 0.519 nan 8.230 nan 0.000 0.474 279 N N 2.059 120.785 118.700 0.043 0.000 2.361 279 N HA 0.765 5.505 4.740 0.000 0.000 0.302 279 N C -0.657 174.874 175.510 0.035 0.000 1.074 279 N CA 0.201 53.274 53.050 0.039 0.000 0.850 279 N CB 2.094 40.597 38.487 0.028 0.000 1.228 279 N HN 0.982 nan 8.380 nan 0.000 0.491 280 T N 0.521 115.097 114.554 0.037 0.000 2.812 280 T HA 0.404 4.754 4.350 0.000 0.000 0.294 280 T C -0.205 174.506 174.700 0.017 0.000 1.159 280 T CA -0.476 61.639 62.100 0.025 0.000 1.008 280 T CB 0.955 69.837 68.868 0.024 0.000 1.289 280 T HN 0.481 nan 8.240 nan 0.000 0.514 281 K N -0.046 120.357 120.400 0.006 0.000 2.380 281 K HA 0.297 4.617 4.320 0.000 0.000 0.198 281 K C -0.032 176.558 176.600 -0.017 0.000 1.070 281 K CA -0.024 56.261 56.287 -0.003 0.000 1.040 281 K CB 0.651 33.149 32.500 -0.004 0.000 0.903 281 K HN 0.476 nan 8.250 nan 0.000 0.549 282 c N 1.747 120.333 118.600 -0.022 0.000 2.607 282 c HA 0.427 4.997 4.570 0.000 0.000 0.350 282 c C -1.541 172.508 174.090 -0.069 0.000 1.101 282 c CA -0.530 55.771 56.329 -0.046 0.000 1.282 282 c CB 0.958 43.452 42.510 -0.028 0.000 1.825 282 c HN 0.330 nan 8.230 nan 0.000 0.460 283 Q N 3.126 122.843 119.800 -0.137 0.000 2.342 283 Q HA 0.846 5.186 4.340 0.000 0.000 0.267 283 Q C -0.212 175.633 176.000 -0.259 0.000 1.038 283 Q CA 0.078 55.763 55.803 -0.197 0.000 0.832 283 Q CB 2.083 30.632 28.738 -0.314 0.000 1.323 283 Q HN 0.974 nan 8.270 nan 0.000 0.448 284 T N -0.137 114.262 114.554 -0.258 0.000 2.883 284 T HA 0.564 4.914 4.350 0.000 0.000 0.296 284 T C -2.255 172.200 174.700 -0.407 0.000 1.117 284 T CA -1.960 59.925 62.100 -0.358 0.000 1.006 284 T CB 1.492 70.175 68.868 -0.309 0.000 1.191 284 T HN 0.412 nan 8.240 nan 0.000 0.508 285 P HA -0.046 nan 4.420 nan 0.000 0.223 285 P C 0.914 178.033 177.300 -0.301 0.000 1.144 285 P CA 1.006 63.807 63.100 -0.498 0.000 0.783 285 P CB -0.021 31.240 31.700 -0.731 0.000 0.771 286 H N -1.947 116.913 119.070 -0.350 0.000 2.562 286 H HA 0.410 4.966 4.556 0.000 0.000 0.267 286 H C 1.404 176.511 175.328 -0.368 0.000 0.959 286 H CA 1.051 56.892 56.048 -0.344 0.000 1.204 286 H CB 0.190 29.659 29.762 -0.487 0.000 1.430 286 H HN 0.082 nan 8.280 nan 0.000 0.545 287 G N -0.936 107.760 108.800 -0.173 0.000 2.356 287 G HA2 0.381 4.341 3.960 0.000 0.000 0.300 287 G HA3 0.381 4.341 3.960 0.000 0.000 0.300 287 G C -1.403 173.482 174.900 -0.025 0.000 1.331 287 G CA -0.428 44.660 45.100 -0.020 0.000 0.905 287 G HN 0.375 nan 8.290 nan 0.000 0.587 288 A N -0.575 122.266 122.820 0.036 0.000 2.316 288 A HA 0.824 5.144 4.320 0.000 0.000 0.284 288 A C 0.099 177.718 177.584 0.059 0.000 1.115 288 A CA -0.314 51.734 52.037 0.019 0.000 0.812 288 A CB 0.330 19.344 19.000 0.023 0.000 1.064 288 A HN 0.884 nan 8.150 nan 0.000 0.489 289 I N 1.103 121.694 120.570 0.035 0.000 2.562 289 I HA 0.330 4.500 4.170 0.000 0.000 0.301 289 I C -0.265 175.872 176.117 0.033 0.000 1.003 289 I CA -0.559 60.773 61.300 0.055 0.000 1.127 289 I CB 2.188 40.220 38.000 0.053 0.000 1.304 289 I HN 0.770 nan 8.210 nan 0.000 0.446 290 N N 3.606 122.327 118.700 0.036 0.000 2.690 290 N HA 0.354 5.094 4.740 0.000 0.000 0.255 290 N C -1.429 174.093 175.510 0.021 0.000 1.195 290 N CA -0.147 52.916 53.050 0.022 0.000 0.790 290 N CB 1.065 39.564 38.487 0.020 0.000 1.216 290 N HN 0.627 nan 8.380 nan 0.000 0.528 291 S N 0.917 116.627 115.700 0.017 0.000 2.638 291 S HA 0.592 5.062 4.470 0.000 0.000 0.274 291 S C -0.149 174.452 174.600 0.003 0.000 1.157 291 S CA -0.330 57.879 58.200 0.015 0.000 0.826 291 S CB 0.862 64.078 63.200 0.027 0.000 1.139 291 S HN 0.460 nan 8.310 nan 0.000 0.474 292 S N 1.481 117.181 115.700 -0.001 0.000 2.730 292 S HA 0.414 4.884 4.470 0.000 0.000 0.244 292 S C 0.156 174.741 174.600 -0.025 0.000 1.022 292 S CA -0.485 57.706 58.200 -0.015 0.000 1.014 292 S CB -0.478 62.715 63.200 -0.011 0.000 0.963 292 S HN 0.569 nan 8.310 nan 0.000 0.540 293 L N 2.669 123.884 121.223 -0.013 0.000 2.452 293 L HA 0.291 4.631 4.340 0.000 0.000 0.267 293 L C -0.927 175.896 176.870 -0.079 0.000 1.188 293 L CA -1.720 53.109 54.840 -0.017 0.000 0.821 293 L CB 0.457 42.533 42.059 0.029 0.000 1.102 293 L HN 0.048 nan 8.230 nan 0.000 0.470 294 P HA -0.054 nan 4.420 nan 0.000 0.222 294 P C -0.150 176.754 177.300 -0.659 0.000 1.153 294 P CA 1.210 64.029 63.100 -0.469 0.000 0.798 294 P CB 0.274 31.586 31.700 -0.647 0.000 0.796 295 F N -0.263 119.690 119.950 0.004 0.000 2.640 295 F HA 0.533 5.060 4.527 0.000 0.000 0.324 295 F C 0.099 175.908 175.800 0.015 0.000 1.077 295 F CA -0.992 57.008 58.000 -0.000 0.000 0.965 295 F CB 1.498 40.483 39.000 -0.026 0.000 1.351 295 F HN -0.268 nan 8.300 nan 0.000 0.487 296 Q N 0.174 120.119 119.800 0.243 0.000 2.435 296 Q HA 0.424 4.764 4.340 0.000 0.000 0.282 296 Q C -1.499 174.593 176.000 0.154 0.000 1.020 296 Q CA -0.944 54.967 55.803 0.180 0.000 0.820 296 Q CB 1.774 30.618 28.738 0.177 0.000 1.436 296 Q HN 0.504 nan 8.270 nan 0.000 0.395 297 N N 1.569 120.359 118.700 0.149 0.000 2.497 297 N HA 0.257 4.997 4.740 0.000 0.000 0.284 297 N C -0.557 175.142 175.510 0.315 0.000 1.459 297 N CA -0.270 52.859 53.050 0.131 0.000 0.899 297 N CB 0.045 38.532 38.487 0.001 0.000 1.316 297 N HN 0.771 nan 8.380 nan 0.000 0.500 298 I N -0.850 119.932 120.570 0.355 0.000 2.556 298 I HA 0.101 4.271 4.170 0.000 0.000 0.251 298 I C 0.165 176.436 176.117 0.256 0.000 1.105 298 I CA 0.616 62.090 61.300 0.290 0.000 1.436 298 I CB 0.028 38.155 38.000 0.213 0.000 1.139 298 I HN 0.265 nan 8.210 nan 0.000 0.438 299 H N 0.286 119.337 119.070 -0.032 0.000 3.140 299 H HA 0.149 4.705 4.556 0.000 0.000 0.336 299 H C -2.329 172.528 175.328 -0.785 0.000 1.142 299 H CA -0.978 54.806 56.048 -0.439 0.000 1.308 299 H CB 2.565 32.075 29.762 -0.420 0.000 1.970 299 H HN -0.234 nan 8.280 nan 0.000 0.521 300 P HA -0.061 nan 4.420 nan 0.000 0.221 300 P C 0.375 177.563 177.300 -0.187 0.000 1.150 300 P CA 0.325 62.946 63.100 -0.798 0.000 0.800 300 P CB 0.784 32.039 31.700 -0.742 0.000 0.787 301 V N 0.944 120.922 119.914 0.106 0.000 2.508 301 V HA 0.205 4.325 4.120 0.000 0.000 0.281 301 V C 0.596 176.593 176.094 -0.162 0.000 1.041 301 V CA 0.819 63.085 62.300 -0.057 0.000 1.016 301 V CB 0.546 32.279 31.823 -0.150 0.000 0.984 301 V HN 0.074 nan 8.190 nan 0.000 0.478 302 T N 6.031 120.496 114.554 -0.149 0.000 2.916 302 T HA 0.689 5.039 4.350 0.000 0.000 0.305 302 T C -0.816 173.784 174.700 -0.166 0.000 1.119 302 T CA -0.336 61.673 62.100 -0.152 0.000 1.008 302 T CB 1.479 70.298 68.868 -0.081 0.000 1.129 302 T HN 0.422 nan 8.240 nan 0.000 0.480 303 I N 2.332 122.783 120.570 -0.197 0.000 2.512 303 I HA 0.607 4.777 4.170 0.000 0.000 0.287 303 I C 0.597 176.629 176.117 -0.143 0.000 1.069 303 I CA -0.343 60.839 61.300 -0.197 0.000 1.056 303 I CB 1.566 39.355 38.000 -0.352 0.000 1.229 303 I HN 0.960 nan 8.210 nan 0.000 0.429 304 G N 5.835 114.584 108.800 -0.085 0.000 2.460 304 G HA2 -0.097 3.863 3.960 0.000 0.000 0.207 304 G HA3 -0.097 3.863 3.960 0.000 0.000 0.207 304 G C -0.926 173.949 174.900 -0.041 0.000 1.170 304 G CA -0.677 44.391 45.100 -0.054 0.000 1.151 304 G HN 0.579 nan 8.290 nan 0.000 0.575 305 E N 0.247 120.427 120.200 -0.033 0.000 2.207 305 E HA 0.541 4.891 4.350 0.000 0.000 0.250 305 E C -0.642 175.942 176.600 -0.026 0.000 0.890 305 E CA -0.520 55.864 56.400 -0.027 0.000 0.749 305 E CB 1.328 31.014 29.700 -0.023 0.000 1.193 305 E HN 0.655 nan 8.360 nan 0.000 0.423 306 c N 2.503 121.089 118.600 -0.023 0.000 2.871 306 c HA 0.622 5.193 4.570 0.000 0.000 0.351 306 c C -1.986 172.098 174.090 -0.009 0.000 1.338 306 c CA -1.430 54.892 56.329 -0.012 0.000 1.686 306 c CB 0.816 43.323 42.510 -0.006 0.000 2.135 306 c HN 0.586 nan 8.230 nan 0.000 0.476 307 P HA 0.347 nan 4.420 nan 0.000 0.276 307 P C -1.132 176.192 177.300 0.040 0.000 1.261 307 P CA -0.458 62.636 63.100 -0.010 0.000 0.800 307 P CB 0.435 32.148 31.700 0.022 0.000 1.066 308 K N 1.111 121.526 120.400 0.025 0.000 2.339 308 K HA 0.121 4.441 4.320 0.000 0.000 0.286 308 K C -0.900 175.849 176.600 0.249 0.000 1.050 308 K CA -0.190 56.179 56.287 0.136 0.000 0.956 308 K CB -0.607 31.981 32.500 0.146 0.000 0.990 308 K HN 0.285 nan 8.250 nan 0.000 0.475 309 Y N 3.894 124.256 120.300 0.102 0.000 2.497 309 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 309 Y C -0.560 175.391 175.900 0.085 0.000 1.199 309 Y CA 0.183 58.332 58.100 0.082 0.000 1.425 309 Y CB 0.564 39.046 38.460 0.036 0.000 1.291 309 Y HN 0.341 nan 8.280 nan 0.000 0.562 310 V N 7.359 126.772 119.914 -0.834 0.000 3.178 310 V HA 0.333 4.453 4.120 0.000 0.000 0.302 310 V C 0.156 175.809 176.094 -0.737 0.000 1.262 310 V CA -0.964 60.966 62.300 -0.617 0.000 1.030 310 V CB 2.425 34.051 31.823 -0.328 0.000 1.074 310 V HN 0.846 nan 8.190 nan 0.000 0.438 311 R N 0.913 121.144 120.500 -0.448 0.000 2.297 311 R HA 0.193 4.533 4.340 0.000 0.000 0.197 311 R C 0.753 176.935 176.300 -0.197 0.000 0.943 311 R CA 0.071 55.997 56.100 -0.289 0.000 1.038 311 R CB 0.206 30.407 30.300 -0.165 0.000 0.957 311 R HN 0.655 nan 8.270 nan 0.000 0.484 312 S N 0.017 115.586 115.700 -0.218 0.000 2.559 312 S HA -0.041 4.429 4.470 0.000 0.000 0.282 312 S C 1.097 175.630 174.600 -0.111 0.000 1.336 312 S CA 0.140 58.241 58.200 -0.165 0.000 1.037 312 S CB 1.301 64.374 63.200 -0.211 0.000 0.853 312 S HN 0.160 nan 8.310 nan 0.000 0.523 313 T N 1.345 115.851 114.554 -0.080 0.000 3.042 313 T HA 0.160 4.510 4.350 0.000 0.000 0.245 313 T C 0.525 175.202 174.700 -0.039 0.000 1.029 313 T CA 0.479 62.551 62.100 -0.047 0.000 1.120 313 T CB 0.091 68.937 68.868 -0.036 0.000 0.917 313 T HN 0.548 nan 8.240 nan 0.000 0.467 314 K N 0.787 121.156 120.400 -0.052 0.000 2.501 314 K HA 0.536 4.856 4.320 0.000 0.000 0.252 314 K C -2.106 174.461 176.600 -0.055 0.000 0.934 314 K CA -0.614 55.649 56.287 -0.039 0.000 0.797 314 K CB 1.437 33.920 32.500 -0.029 0.000 1.270 314 K HN 0.036 nan 8.250 nan 0.000 0.431 315 L N 4.678 125.879 121.223 -0.037 0.000 2.489 315 L HA 0.386 4.726 4.340 0.000 0.000 0.257 315 L C -0.820 176.052 176.870 0.003 0.000 1.215 315 L CA -0.469 54.348 54.840 -0.039 0.000 0.915 315 L CB 1.466 43.486 42.059 -0.064 0.000 1.146 315 L HN 0.570 nan 8.230 nan 0.000 0.494 316 R N 2.948 123.448 120.500 0.001 0.000 2.387 316 R HA 0.605 4.945 4.340 0.000 0.000 0.314 316 R C -0.838 175.473 176.300 0.017 0.000 0.958 316 R CA -0.490 55.619 56.100 0.015 0.000 0.846 316 R CB 1.794 32.101 30.300 0.011 0.000 1.147 316 R HN 0.422 nan 8.270 nan 0.000 0.447 317 M N 4.255 123.873 119.600 0.029 0.000 2.149 317 M HA 0.426 4.906 4.480 0.000 0.000 0.342 317 M C -0.674 175.645 176.300 0.031 0.000 1.068 317 M CA -0.463 54.855 55.300 0.029 0.000 0.991 317 M CB 1.548 34.171 32.600 0.038 0.000 1.596 317 M HN 0.814 nan 8.290 nan 0.000 0.439 318 A N 3.268 126.104 122.820 0.026 0.000 2.445 318 A HA 0.441 4.761 4.320 0.000 0.000 0.242 318 A C 0.747 178.352 177.584 0.035 0.000 1.075 318 A CA 0.346 52.403 52.037 0.033 0.000 0.777 318 A CB 0.061 19.075 19.000 0.024 0.000 1.013 318 A HN 0.996 nan 8.150 nan 0.000 0.493 319 T N -0.374 114.210 114.554 0.051 0.000 3.177 319 T HA 0.368 4.718 4.350 0.000 0.000 0.262 319 T C 1.167 175.881 174.700 0.022 0.000 0.959 319 T CA 0.647 62.768 62.100 0.034 0.000 0.996 319 T CB -0.679 68.216 68.868 0.045 0.000 1.185 319 T HN 1.096 nan 8.240 nan 0.000 0.486 320 G N 2.318 111.164 108.800 0.077 0.000 2.504 320 G HA2 0.636 4.596 3.960 0.000 0.000 0.257 320 G HA3 0.636 4.596 3.960 0.000 0.000 0.257 320 G C -0.214 174.726 174.900 0.067 0.000 1.451 320 G CA -0.626 44.522 45.100 0.080 0.000 1.059 320 G HN 0.727 nan 8.290 nan 0.000 0.550 321 L N -2.999 118.276 121.223 0.088 0.000 2.299 321 L HA 0.716 5.056 4.340 0.000 0.000 0.268 321 L C 0.621 177.508 176.870 0.029 0.000 1.012 321 L CA -1.344 53.508 54.840 0.021 0.000 0.816 321 L CB 1.198 43.234 42.059 -0.037 0.000 1.355 321 L HN 0.387 nan 8.230 nan 0.000 0.457 322 R N 1.395 121.880 120.500 -0.025 0.000 2.480 322 R HA -0.020 4.321 4.340 0.000 0.000 0.303 322 R C -0.493 175.822 176.300 0.024 0.000 0.985 322 R CA 0.088 56.181 56.100 -0.012 0.000 1.051 322 R CB -0.030 30.244 30.300 -0.043 0.000 0.935 322 R HN 0.705 nan 8.270 nan 0.000 0.410 323 N N 4.982 123.704 118.700 0.038 0.000 2.415 323 N HA 0.126 4.866 4.740 0.000 0.000 0.246 323 N C -1.016 174.519 175.510 0.041 0.000 1.078 323 N CA -0.158 52.918 53.050 0.043 0.000 0.942 323 N CB 0.466 38.967 38.487 0.023 0.000 1.140 323 N HN 0.497 nan 8.380 nan 0.000 0.501 324 I N 5.799 126.413 120.570 0.074 0.000 2.503 324 I HA 0.257 4.427 4.170 0.000 0.000 0.277 324 I C -1.402 174.729 176.117 0.023 0.000 1.078 324 I CA -1.786 59.552 61.300 0.064 0.000 1.184 324 I CB 1.485 39.559 38.000 0.123 0.000 1.353 324 I HN 0.465 nan 8.210 nan 0.000 0.490 325 P HA -0.182 nan 4.420 nan 0.000 0.215 325 P C 1.168 178.452 177.300 -0.027 0.000 1.157 325 P CA 1.143 64.226 63.100 -0.028 0.000 0.868 325 P CB 0.214 31.901 31.700 -0.023 0.000 0.788 326 A N -1.477 121.334 122.820 -0.015 0.000 2.750 326 A HA -0.303 4.018 4.320 0.000 0.000 0.298 326 A C 0.693 178.264 177.584 -0.022 0.000 1.500 326 A CA 1.162 53.190 52.037 -0.015 0.000 0.891 326 A CB -2.156 16.834 19.000 -0.017 0.000 0.972 326 A HN 0.422 nan 8.150 nan 0.000 0.531 327 R N 0.000 120.487 120.500 -0.022 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535