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 1rvx_1_C DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI 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 1.580 116.132 114.554 -0.003 0.000 2.900 6 T HA 0.731 5.081 4.350 0.000 0.000 0.295 6 T C -0.505 174.193 174.700 -0.003 0.000 1.044 6 T CA -0.589 61.510 62.100 -0.003 0.000 0.995 6 T CB 1.750 70.615 68.868 -0.005 0.000 1.072 6 T HN 0.357 nan 8.240 nan 0.000 0.473 7 I N 1.692 122.260 120.570 -0.002 0.000 2.499 7 I HA 0.607 4.777 4.170 0.000 0.000 0.288 7 I C -1.183 174.932 176.117 -0.002 0.000 1.048 7 I CA -0.493 60.806 61.300 -0.002 0.000 1.062 7 I CB 0.666 38.667 38.000 0.001 0.000 1.238 7 I HN 0.701 nan 8.210 nan 0.000 0.426 8 C N 6.797 126.094 119.300 -0.005 0.000 2.529 8 C HA 0.631 5.091 4.460 0.000 0.000 0.329 8 C C -0.312 174.676 174.990 -0.003 0.000 1.194 8 C CA -0.643 58.371 59.018 -0.007 0.000 1.779 8 C CB 1.329 29.058 27.740 -0.018 0.000 2.322 8 C HN 0.527 nan 8.230 nan 0.000 0.500 9 I N 2.283 122.856 120.570 0.005 0.000 2.354 9 I HA 0.711 4.881 4.170 0.000 0.000 0.292 9 I C 0.731 176.857 176.117 0.016 0.000 0.989 9 I CA 0.793 62.104 61.300 0.019 0.000 1.188 9 I CB 1.109 39.130 38.000 0.034 0.000 1.342 9 I HN 0.921 nan 8.210 nan 0.000 0.457 10 G N 4.588 113.395 108.800 0.012 0.000 2.827 10 G HA2 0.692 4.652 3.960 0.000 0.000 0.296 10 G HA3 0.692 4.652 3.960 0.000 0.000 0.296 10 G C -1.836 173.094 174.900 0.050 0.000 1.362 10 G CA -0.515 44.553 45.100 -0.052 0.000 0.809 10 G HN 0.419 nan 8.290 nan 0.000 0.522 11 Y N -2.009 118.312 120.300 0.035 0.000 2.576 11 Y HA 0.759 5.309 4.550 0.000 0.000 0.346 11 Y C -0.039 175.909 175.900 0.081 0.000 1.018 11 Y CA -1.563 56.574 58.100 0.060 0.000 1.050 11 Y CB 0.822 39.313 38.460 0.053 0.000 1.280 11 Y HN 0.802 nan 8.280 nan 0.000 0.474 12 H N 1.250 120.443 119.070 0.206 0.000 2.852 12 H HA 0.582 5.139 4.556 0.000 0.000 0.362 12 H C -0.903 174.533 175.328 0.181 0.000 1.122 12 H CA 0.678 56.812 56.048 0.144 0.000 1.419 12 H CB 0.570 30.419 29.762 0.144 0.000 1.401 12 H HN 1.046 nan 8.280 nan 0.000 0.609 13 A N 3.915 126.316 122.820 -0.699 0.000 2.604 13 A HA 0.511 4.832 4.320 0.000 0.000 0.295 13 A C -1.166 176.077 177.584 -0.570 0.000 1.067 13 A CA -0.358 51.421 52.037 -0.430 0.000 0.683 13 A CB 1.382 20.283 19.000 -0.164 0.000 1.281 13 A HN 1.035 nan 8.150 nan 0.000 0.407 14 N N -0.698 117.832 118.700 -0.283 0.000 3.522 14 N HA 0.358 5.098 4.740 0.000 0.000 0.328 14 N C -0.541 174.917 175.510 -0.087 0.000 1.623 14 N CA -0.123 52.831 53.050 -0.160 0.000 0.812 14 N CB 0.146 38.585 38.487 -0.081 0.000 2.008 14 N HN 0.464 nan 8.380 nan 0.000 0.601 15 N N -1.745 116.920 118.700 -0.059 0.000 2.238 15 N HA 0.196 4.936 4.740 0.000 0.000 0.222 15 N C -0.606 174.878 175.510 -0.043 0.000 1.133 15 N CA -0.490 52.534 53.050 -0.043 0.000 0.854 15 N CB 0.409 38.877 38.487 -0.031 0.000 1.041 15 N HN 0.507 nan 8.380 nan 0.000 0.510 16 S N 0.265 115.928 115.700 -0.060 0.000 2.558 16 S HA 0.056 4.526 4.470 0.000 0.000 0.288 16 S C 1.047 175.622 174.600 -0.041 0.000 1.318 16 S CA 0.309 58.471 58.200 -0.063 0.000 1.056 16 S CB 0.315 63.450 63.200 -0.107 0.000 0.853 16 S HN 0.502 nan 8.310 nan 0.000 0.505 17 T N 0.391 114.926 114.554 -0.031 0.000 3.129 17 T HA 0.255 4.605 4.350 0.000 0.000 0.267 17 T C -0.366 174.324 174.700 -0.017 0.000 1.018 17 T CA -0.605 61.483 62.100 -0.021 0.000 0.903 17 T CB -0.251 68.607 68.868 -0.017 0.000 1.067 17 T HN 0.517 nan 8.240 nan 0.000 0.549 18 D N 3.948 124.336 120.400 -0.020 0.000 2.488 18 D HA 0.285 4.925 4.640 0.000 0.000 0.238 18 D C 0.610 176.907 176.300 -0.005 0.000 1.138 18 D CA 0.744 54.737 54.000 -0.011 0.000 0.873 18 D CB 1.051 41.845 40.800 -0.010 0.000 1.183 18 D HN 0.573 nan 8.370 nan 0.000 0.458 19 T N -1.804 112.747 114.554 -0.003 0.000 2.907 19 T HA 0.738 5.088 4.350 0.000 0.000 0.292 19 T C -0.150 174.549 174.700 -0.002 0.000 1.043 19 T CA -0.919 61.179 62.100 -0.003 0.000 1.003 19 T CB 1.558 70.422 68.868 -0.006 0.000 1.084 19 T HN 0.266 nan 8.240 nan 0.000 0.483 20 V N -1.666 118.246 119.914 -0.002 0.000 3.159 20 V HA 0.800 4.920 4.120 0.000 0.000 0.308 20 V C -1.751 174.338 176.094 -0.009 0.000 1.190 20 V CA -1.090 61.208 62.300 -0.004 0.000 1.037 20 V CB 2.139 33.962 31.823 0.001 0.000 1.060 20 V HN 0.902 nan 8.190 nan 0.000 0.437 21 D N 1.459 121.851 120.400 -0.013 0.000 2.228 21 D HA 0.814 5.454 4.640 0.000 0.000 0.247 21 D C 0.128 176.419 176.300 -0.015 0.000 0.995 21 D CA 0.208 54.199 54.000 -0.016 0.000 0.903 21 D CB 2.133 42.920 40.800 -0.021 0.000 1.205 21 D HN 1.156 nan 8.370 nan 0.000 0.459 22 T N -3.314 111.231 114.554 -0.015 0.000 2.831 22 T HA 0.371 4.721 4.350 0.000 0.000 0.287 22 T C 1.067 175.758 174.700 -0.016 0.000 1.070 22 T CA -0.690 61.401 62.100 -0.015 0.000 1.010 22 T CB 0.514 69.374 68.868 -0.013 0.000 1.264 22 T HN -0.036 nan 8.240 nan 0.000 0.532 23 V N 0.706 120.611 119.914 -0.015 0.000 2.427 23 V HA -0.025 4.096 4.120 0.000 0.000 0.248 23 V C 2.422 178.508 176.094 -0.013 0.000 1.051 23 V CA 1.487 63.778 62.300 -0.015 0.000 1.048 23 V CB -1.099 30.716 31.823 -0.013 0.000 0.666 23 V HN 0.715 nan 8.190 nan 0.000 0.456 24 L N -0.888 120.327 121.223 -0.012 0.000 2.307 24 L HA 0.242 4.582 4.340 0.000 0.000 0.211 24 L C 1.006 177.870 176.870 -0.011 0.000 1.099 24 L CA 0.620 55.453 54.840 -0.011 0.000 0.816 24 L CB 0.177 42.230 42.059 -0.011 0.000 0.952 24 L HN 0.386 nan 8.230 nan 0.000 0.455 25 E N 0.519 120.712 120.200 -0.012 0.000 2.304 25 E HA 0.311 4.661 4.350 0.000 0.000 0.277 25 E C -1.171 175.422 176.600 -0.011 0.000 0.898 25 E CA -0.597 55.797 56.400 -0.011 0.000 0.764 25 E CB 1.812 31.506 29.700 -0.010 0.000 1.216 25 E HN -0.022 nan 8.360 nan 0.000 0.419 26 K N 2.280 122.674 120.400 -0.011 0.000 2.106 26 K HA 0.290 4.610 4.320 0.000 0.000 0.246 26 K C 0.051 176.645 176.600 -0.010 0.000 0.987 26 K CA -0.863 55.417 56.287 -0.012 0.000 0.904 26 K CB 0.596 33.089 32.500 -0.013 0.000 1.071 26 K HN 0.588 nan 8.250 nan 0.000 0.453 27 N N 0.854 119.547 118.700 -0.010 0.000 2.667 27 N HA -0.165 4.576 4.740 0.000 0.000 0.263 27 N C -1.448 174.058 175.510 -0.007 0.000 1.038 27 N CA 0.208 53.253 53.050 -0.009 0.000 0.749 27 N CB -0.528 37.954 38.487 -0.008 0.000 0.892 27 N HN 0.271 nan 8.380 nan 0.000 0.546 28 V N 2.206 122.117 119.914 -0.006 0.000 2.364 28 V HA 0.208 4.328 4.120 0.000 0.000 0.272 28 V C 0.836 176.929 176.094 -0.001 0.000 1.036 28 V CA -0.465 61.833 62.300 -0.004 0.000 0.880 28 V CB 1.552 33.372 31.823 -0.005 0.000 0.991 28 V HN 0.286 nan 8.190 nan 0.000 0.460 29 T N 5.725 120.279 114.554 -0.000 0.000 2.834 29 T HA 0.405 4.755 4.350 0.000 0.000 0.298 29 T C 0.018 174.722 174.700 0.007 0.000 0.966 29 T CA -0.058 62.042 62.100 0.001 0.000 1.141 29 T CB 0.824 69.691 68.868 -0.002 0.000 0.905 29 T HN 0.719 nan 8.240 nan 0.000 0.535 30 V N 0.838 120.758 119.914 0.010 0.000 3.001 30 V HA 0.649 4.769 4.120 0.000 0.000 0.314 30 V C 1.240 177.347 176.094 0.022 0.000 1.099 30 V CA -0.514 61.803 62.300 0.029 0.000 0.989 30 V CB 1.368 33.216 31.823 0.041 0.000 1.040 30 V HN 0.829 nan 8.190 nan 0.000 0.434 31 T N -0.571 114.026 114.554 0.071 0.000 2.777 31 T HA 0.034 4.384 4.350 0.000 0.000 0.266 31 T C 0.534 175.078 174.700 -0.260 0.000 1.040 31 T CA 1.632 63.740 62.100 0.013 0.000 1.141 31 T CB -0.538 68.529 68.868 0.332 0.000 0.868 31 T HN 0.918 nan 8.240 nan 0.000 0.444 32 H N 0.241 119.349 119.070 0.064 0.000 2.894 32 H HA 0.720 5.276 4.556 0.000 0.000 0.367 32 H C -0.640 174.704 175.328 0.027 0.000 1.144 32 H CA -0.515 55.558 56.048 0.042 0.000 1.180 32 H CB 2.169 31.952 29.762 0.034 0.000 1.758 32 H HN 0.457 nan 8.280 nan 0.000 0.541 33 S N 0.688 116.463 115.700 0.125 0.000 2.615 33 S HA 0.765 5.235 4.470 0.000 0.000 0.269 33 S C -1.623 173.014 174.600 0.061 0.000 1.161 33 S CA -0.848 57.397 58.200 0.075 0.000 0.817 33 S CB 1.451 64.678 63.200 0.045 0.000 1.131 33 S HN 0.371 nan 8.310 nan 0.000 0.467 34 V N 1.690 121.632 119.914 0.047 0.000 2.638 34 V HA 0.503 4.623 4.120 0.000 0.000 0.306 34 V C -0.213 175.904 176.094 0.039 0.000 1.052 34 V CA -0.799 61.526 62.300 0.042 0.000 0.885 34 V CB 1.584 33.431 31.823 0.040 0.000 0.999 34 V HN 1.002 nan 8.190 nan 0.000 0.424 35 N N 3.258 121.981 118.700 0.037 0.000 2.514 35 N HA 0.403 5.143 4.740 0.000 0.000 0.277 35 N C 0.223 175.768 175.510 0.058 0.000 1.126 35 N CA -0.491 52.584 53.050 0.040 0.000 0.978 35 N CB 1.023 39.530 38.487 0.033 0.000 1.106 35 N HN 0.677 nan 8.380 nan 0.000 0.461 36 L N 2.965 124.239 121.223 0.085 0.000 2.766 36 L HA 0.265 4.605 4.340 0.000 0.000 0.242 36 L C -0.356 176.635 176.870 0.202 0.000 1.136 36 L CA -0.138 54.789 54.840 0.144 0.000 0.933 36 L CB 0.397 42.587 42.059 0.217 0.000 1.241 36 L HN 0.494 nan 8.230 nan 0.000 0.522 37 L N 1.094 122.394 121.223 0.127 0.000 2.294 37 L HA 0.401 4.741 4.340 0.000 0.000 0.283 37 L C -0.053 176.868 176.870 0.086 0.000 1.015 37 L CA -0.310 54.601 54.840 0.118 0.000 0.831 37 L CB 1.187 43.273 42.059 0.045 0.000 1.217 37 L HN -0.105 nan 8.230 nan 0.000 0.420 38 E N 2.223 122.482 120.200 0.098 0.000 2.257 38 E HA 0.190 4.540 4.350 0.000 0.000 0.278 38 E C -0.301 176.354 176.600 0.092 0.000 1.049 38 E CA 0.118 56.568 56.400 0.082 0.000 0.876 38 E CB 0.791 30.540 29.700 0.081 0.000 1.035 38 E HN 0.650 nan 8.360 nan 0.000 0.419 39 D N 1.245 121.691 120.400 0.076 0.000 2.503 39 D HA 0.132 4.772 4.640 0.000 0.000 0.218 39 D C -0.574 175.778 176.300 0.086 0.000 1.183 39 D CA -0.367 53.686 54.000 0.089 0.000 0.827 39 D CB 0.316 41.151 40.800 0.059 0.000 1.034 39 D HN 0.100 nan 8.370 nan 0.000 0.510 40 S N -0.059 115.683 115.700 0.069 0.000 2.501 40 S HA 0.660 5.130 4.470 0.000 0.000 0.301 40 S C -0.763 173.886 174.600 0.081 0.000 1.096 40 S CA -0.798 57.412 58.200 0.016 0.000 1.063 40 S CB 0.931 64.125 63.200 -0.010 0.000 1.042 40 S HN 0.605 nan 8.310 nan 0.000 0.494 41 H N -0.585 118.494 119.070 0.014 0.000 3.017 41 H HA 0.592 5.148 4.556 0.000 0.000 0.346 41 H C -0.899 174.425 175.328 -0.006 0.000 1.286 41 H CA -1.131 54.921 56.048 0.007 0.000 1.120 41 H CB 0.767 30.537 29.762 0.012 0.000 1.860 41 H HN 0.573 nan 8.280 nan 0.000 0.542 45 K N 0.084 120.536 120.400 0.087 0.000 2.482 45 K HA 0.693 5.013 4.320 0.000 0.000 0.257 45 K C -0.723 175.938 176.600 0.102 0.000 0.969 45 K CA -0.905 55.442 56.287 0.100 0.000 0.842 45 K CB 2.608 35.127 32.500 0.032 0.000 1.359 45 K HN 0.040 nan 8.250 nan 0.000 0.441 46 L N 1.704 123.008 121.223 0.136 0.000 2.289 46 L HA 0.458 4.798 4.340 0.000 0.000 0.285 46 L C -0.550 176.413 176.870 0.155 0.000 1.049 46 L CA -0.744 54.181 54.840 0.142 0.000 0.804 46 L CB 1.039 43.175 42.059 0.130 0.000 1.195 46 L HN 0.665 nan 8.230 nan 0.000 0.428 47 c N 1.780 120.487 118.600 0.179 0.000 2.822 47 c HA 0.548 5.118 4.570 0.000 0.000 0.341 47 c C 1.062 175.260 174.090 0.180 0.000 1.301 47 c CA -0.831 55.586 56.329 0.146 0.000 1.706 47 c CB 2.183 44.756 42.510 0.106 0.000 2.178 47 c HN 0.848 nan 8.230 nan 0.000 0.481 48 R N 0.502 121.072 120.500 0.116 0.000 2.244 48 R HA 0.128 4.468 4.340 0.000 0.000 0.111 48 R C 0.494 176.882 176.300 0.146 0.000 0.601 48 R CA -0.297 55.866 56.100 0.105 0.000 1.800 48 R CB -0.188 30.146 30.300 0.056 0.000 0.620 48 R HN 0.550 nan 8.270 nan 0.000 0.671 49 K N 1.287 121.721 120.400 0.057 0.000 3.766 49 K HA -0.240 4.080 4.320 0.000 0.000 0.198 49 K C 0.661 177.281 176.600 0.033 0.000 0.358 49 K CA 0.800 57.109 56.287 0.037 0.000 0.775 49 K CB -1.251 31.268 32.500 0.031 0.000 0.807 49 K HN 0.849 nan 8.250 nan 0.000 0.383 50 G N 0.299 109.120 108.800 0.035 0.000 2.284 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.247 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.247 50 G C 0.281 175.195 174.900 0.022 0.000 1.012 50 G CA 0.063 45.179 45.100 0.026 0.000 0.618 50 G HN 0.413 nan 8.290 nan 0.000 0.521 51 I N 2.146 122.732 120.570 0.028 0.000 2.331 51 I HA 0.579 4.749 4.170 0.000 0.000 0.292 51 I C 0.961 177.085 176.117 0.011 0.000 0.998 51 I CA -0.340 60.968 61.300 0.014 0.000 1.267 51 I CB 1.575 39.578 38.000 0.004 0.000 1.386 51 I HN 0.321 nan 8.210 nan 0.000 0.476 52 A N 9.506 132.315 122.820 -0.018 0.000 2.371 52 A HA 0.552 4.872 4.320 0.000 0.000 0.257 52 A C -2.286 175.203 177.584 -0.157 0.000 1.089 52 A CA -1.144 50.851 52.037 -0.071 0.000 0.794 52 A CB -0.159 18.805 19.000 -0.060 0.000 1.029 52 A HN 0.463 nan 8.150 nan 0.000 0.488 53 P HA 0.308 nan 4.420 nan 0.000 0.278 53 P C -0.859 176.207 177.300 -0.391 0.000 1.266 53 P CA -0.459 62.246 63.100 -0.658 0.000 0.807 53 P CB 0.829 31.641 31.700 -1.481 0.000 1.094 54 L N 1.350 122.306 121.223 -0.444 0.000 2.257 54 L HA 0.269 4.609 4.340 0.000 0.000 0.290 54 L C -0.066 176.484 176.870 -0.533 0.000 1.044 54 L CA 0.119 54.634 54.840 -0.541 0.000 0.810 54 L CB 0.205 41.656 42.059 -1.013 0.000 1.193 54 L HN 0.218 nan 8.230 nan 0.000 0.425 55 Q N 5.699 125.256 119.800 -0.404 0.000 2.390 55 Q HA 0.273 4.613 4.340 0.000 0.000 0.249 55 Q C 0.604 176.399 176.000 -0.342 0.000 0.996 55 Q CA -0.245 55.365 55.803 -0.323 0.000 0.899 55 Q CB 1.462 30.067 28.738 -0.221 0.000 1.216 55 Q HN 0.793 nan 8.270 nan 0.000 0.465 56 L N 1.716 122.722 121.223 -0.361 0.000 2.478 56 L HA -0.007 4.333 4.340 0.000 0.000 0.223 56 L C 1.390 178.142 176.870 -0.197 0.000 1.140 56 L CA 0.606 55.247 54.840 -0.332 0.000 0.842 56 L CB -0.825 41.038 42.059 -0.328 0.000 0.953 56 L HN 1.011 nan 8.230 nan 0.000 0.452 57 G N 2.099 110.801 108.800 -0.163 0.000 2.629 57 G HA2 -0.435 3.525 3.960 0.000 0.000 0.313 57 G HA3 -0.435 3.525 3.960 0.000 0.000 0.313 57 G C 0.966 175.816 174.900 -0.083 0.000 1.217 57 G CA 0.707 45.742 45.100 -0.109 0.000 0.994 57 G HN 0.395 nan 8.290 nan 0.000 0.549 58 K N 1.113 121.476 120.400 -0.062 0.000 2.505 58 K HA 0.261 4.581 4.320 0.000 0.000 0.192 58 K C 0.570 177.147 176.600 -0.038 0.000 1.025 58 K CA 0.886 57.148 56.287 -0.042 0.000 1.086 58 K CB -0.800 31.684 32.500 -0.027 0.000 0.840 58 K HN 0.524 nan 8.250 nan 0.000 0.514 59 c N 2.142 120.709 118.600 -0.054 0.000 2.470 59 c HA 0.477 5.048 4.570 0.000 0.000 0.341 59 c C 0.120 174.180 174.090 -0.049 0.000 1.190 59 c CA -0.847 55.460 56.329 -0.037 0.000 1.904 59 c CB 1.235 43.730 42.510 -0.026 0.000 2.354 59 c HN 0.713 nan 8.230 nan 0.000 0.509 60 N N 0.321 119.013 118.700 -0.014 0.000 2.619 60 N HA 0.444 5.184 4.740 0.000 0.000 0.294 60 N C 0.689 176.234 175.510 0.059 0.000 1.279 60 N CA -0.801 52.248 53.050 -0.002 0.000 0.867 60 N CB 0.225 38.723 38.487 0.019 0.000 1.329 60 N HN 0.338 nan 8.380 nan 0.000 0.557 61 I N -0.355 120.269 120.570 0.092 0.000 2.185 61 I HA -0.303 3.867 4.170 0.000 0.000 0.246 61 I C 2.195 178.401 176.117 0.149 0.000 1.088 61 I CA 1.937 63.350 61.300 0.188 0.000 1.347 61 I CB -1.938 36.099 38.000 0.062 0.000 1.041 61 I HN 0.790 nan 8.210 nan 0.000 0.415 62 A N 0.912 123.769 122.820 0.062 0.000 1.877 62 A HA -0.110 4.210 4.320 0.000 0.000 0.216 62 A C 2.540 180.108 177.584 -0.026 0.000 1.186 62 A CA 1.957 53.923 52.037 -0.117 0.000 0.620 62 A CB -1.366 17.351 19.000 -0.472 0.000 0.822 62 A HN 0.437 nan 8.150 nan 0.000 0.443 63 G N -1.674 107.133 108.800 0.013 0.000 2.422 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 63 G C 1.356 176.335 174.900 0.131 0.000 1.146 63 G CA 1.160 46.295 45.100 0.059 0.000 0.769 63 G HN 0.699 nan 8.290 nan 0.000 0.547 64 W N 1.375 122.633 121.300 -0.070 0.000 2.378 64 W HA 0.064 4.724 4.660 0.000 0.000 0.313 64 W C 2.235 178.731 176.519 -0.037 0.000 1.197 64 W CA 1.154 58.458 57.345 -0.069 0.000 1.304 64 W CB -0.659 28.723 29.460 -0.131 0.000 1.148 64 W HN 0.119 nan 8.180 nan 0.000 0.494 65 L N 0.314 121.360 121.223 -0.294 0.000 2.093 65 L HA -0.183 4.157 4.340 0.000 0.000 0.208 65 L C 2.487 179.284 176.870 -0.122 0.000 1.085 65 L CA 1.058 55.605 54.840 -0.487 0.000 0.755 65 L CB -0.934 40.817 42.059 -0.513 0.000 0.904 65 L HN 0.052 nan 8.230 nan 0.000 0.435 66 L N -0.417 120.738 121.223 -0.113 0.000 2.179 66 L HA 0.065 4.405 4.340 0.000 0.000 0.208 66 L C 1.321 178.144 176.870 -0.078 0.000 1.096 66 L CA 0.807 55.515 54.840 -0.219 0.000 0.779 66 L CB -0.486 41.229 42.059 -0.573 0.000 0.922 66 L HN 0.500 nan 8.230 nan 0.000 0.443 67 G N 0.680 109.502 108.800 0.036 0.000 2.215 67 G HA2 -0.233 3.727 3.960 0.000 0.000 0.198 67 G HA3 -0.233 3.727 3.960 0.000 0.000 0.198 67 G C -0.029 174.950 174.900 0.131 0.000 1.047 67 G CA -0.290 44.858 45.100 0.081 0.000 0.747 67 G HN 0.301 nan 8.290 nan 0.000 0.495 68 N N 0.640 119.441 118.700 0.168 0.000 2.359 68 N HA 0.093 4.833 4.740 0.000 0.000 0.261 68 N C -0.399 175.107 175.510 -0.006 0.000 1.267 68 N CA -0.592 52.513 53.050 0.091 0.000 0.864 68 N CB 1.069 39.608 38.487 0.087 0.000 1.063 68 N HN 0.097 nan 8.380 nan 0.000 0.474 69 P HA -0.133 nan 4.420 nan 0.000 0.217 69 P C 0.513 177.775 177.300 -0.062 0.000 1.148 69 P CA 1.213 64.222 63.100 -0.152 0.000 0.828 69 P CB 0.255 31.870 31.700 -0.142 0.000 0.783 70 E N -1.668 118.547 120.200 0.025 0.000 2.516 70 E HA -0.046 4.304 4.350 0.000 0.000 0.199 70 E C 0.581 177.203 176.600 0.036 0.000 1.069 70 E CA 0.633 57.071 56.400 0.062 0.000 0.876 70 E CB -0.472 29.256 29.700 0.047 0.000 0.843 70 E HN 0.334 nan 8.360 nan 0.000 0.530 71 c N 0.663 119.278 118.600 0.025 0.000 2.994 71 c HA 0.202 4.772 4.570 0.000 0.000 0.284 71 c C 1.520 175.632 174.090 0.037 0.000 1.404 71 c CA -0.948 55.402 56.329 0.035 0.000 1.775 71 c CB -0.374 42.181 42.510 0.075 0.000 2.458 71 c HN 0.207 nan 8.230 nan 0.000 0.593 72 D N 3.012 123.416 120.400 0.006 0.000 2.133 72 D HA -0.113 4.527 4.640 0.000 0.000 0.195 72 D C -0.532 175.780 176.300 0.021 0.000 0.997 72 D CA 1.734 55.731 54.000 -0.006 0.000 0.840 72 D CB -1.177 39.596 40.800 -0.045 0.000 0.947 72 D HN 0.308 nan 8.370 nan 0.000 0.452 73 P HA -0.097 nan 4.420 nan 0.000 0.220 73 P C 1.424 178.732 177.300 0.014 0.000 1.144 73 P CA 0.806 63.912 63.100 0.011 0.000 0.800 73 P CB -0.052 31.645 31.700 -0.006 0.000 0.772 74 L N -2.071 119.168 121.223 0.027 0.000 2.240 74 L HA -0.048 4.292 4.340 0.000 0.000 0.211 74 L C 2.284 179.264 176.870 0.183 0.000 1.106 74 L CA 0.518 55.386 54.840 0.047 0.000 0.793 74 L CB -0.898 41.173 42.059 0.021 0.000 0.927 74 L HN -0.051 nan 8.230 nan 0.000 0.446 75 L N 0.784 122.105 121.223 0.163 0.000 2.064 75 L HA -0.216 4.124 4.340 0.000 0.000 0.216 75 L C 0.122 177.105 176.870 0.189 0.000 1.077 75 L CA 1.689 56.626 54.840 0.161 0.000 0.766 75 L CB -1.954 40.128 42.059 0.037 0.000 0.890 75 L HN 0.374 nan 8.230 nan 0.000 0.435 76 P HA 0.029 nan 4.420 nan 0.000 0.235 76 P C 0.471 177.895 177.300 0.207 0.000 1.177 76 P CA 0.406 63.599 63.100 0.155 0.000 0.785 76 P CB 0.187 31.944 31.700 0.095 0.000 0.885 77 V N 2.391 122.436 119.914 0.219 0.000 2.493 77 V HA 0.024 4.144 4.120 0.000 0.000 0.292 77 V C 1.849 178.168 176.094 0.375 0.000 1.016 77 V CA 0.553 62.988 62.300 0.224 0.000 1.097 77 V CB 0.176 32.069 31.823 0.116 0.000 0.947 77 V HN 0.102 nan 8.190 nan 0.000 0.479 78 R N 2.436 123.119 120.500 0.305 0.000 2.250 78 R HA 0.182 4.522 4.340 0.000 0.000 0.194 78 R C 0.545 176.897 176.300 0.086 0.000 0.927 78 R CA 0.603 56.886 56.100 0.305 0.000 1.052 78 R CB 0.658 31.100 30.300 0.237 0.000 1.055 78 R HN 0.773 nan 8.270 nan 0.000 0.537 79 S N -0.442 115.295 115.700 0.062 0.000 2.588 79 S HA 0.654 5.124 4.470 0.000 0.000 0.275 79 S C -1.498 173.101 174.600 -0.002 0.000 1.130 79 S CA -1.001 57.027 58.200 -0.286 0.000 0.855 79 S CB 1.721 64.773 63.200 -0.245 0.000 1.116 79 S HN 0.351 nan 8.310 nan 0.000 0.472 80 W N -0.349 120.868 121.300 -0.138 0.000 3.059 80 W HA 0.652 5.312 4.660 0.001 0.000 0.329 80 W C 0.290 176.742 176.519 -0.113 0.000 1.246 80 W CA -0.272 56.973 57.345 -0.167 0.000 1.190 80 W CB 0.430 29.740 29.460 -0.251 0.000 1.423 80 W HN 0.737 nan 8.180 nan 0.000 0.571 81 S N -0.365 115.388 115.700 0.089 0.000 2.483 81 S HA 0.338 4.808 4.470 0.000 0.000 0.221 81 S C -0.134 174.673 174.600 0.344 0.000 1.030 81 S CA 0.962 59.244 58.200 0.137 0.000 0.925 81 S CB -0.365 62.946 63.200 0.184 0.000 0.795 81 S HN 0.967 nan 8.310 nan 0.000 0.511 82 Y N -1.322 119.116 120.300 0.230 0.000 2.702 82 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 82 Y C -1.661 174.260 175.900 0.035 0.000 1.203 82 Y CA -1.840 56.353 58.100 0.154 0.000 1.072 82 Y CB 0.555 39.036 38.460 0.036 0.000 1.327 82 Y HN -0.036 nan 8.280 nan 0.000 0.456 83 I N 2.810 123.403 120.570 0.038 0.000 2.412 83 I HA 0.601 4.771 4.170 0.000 0.000 0.296 83 I C -0.941 175.100 176.117 -0.126 0.000 0.987 83 I CA -1.356 59.783 61.300 -0.268 0.000 1.180 83 I CB 1.841 39.625 38.000 -0.360 0.000 1.340 83 I HN 0.464 nan 8.210 nan 0.000 0.455 84 V N 5.685 125.463 119.914 -0.227 0.000 2.444 84 V HA 0.365 4.485 4.120 0.000 0.000 0.294 84 V C -0.187 175.804 176.094 -0.172 0.000 1.022 84 V CA -0.627 61.596 62.300 -0.128 0.000 0.850 84 V CB 1.656 33.421 31.823 -0.096 0.000 0.992 84 V HN 0.715 nan 8.190 nan 0.000 0.426 85 E N 1.973 122.098 120.200 -0.125 0.000 2.221 85 E HA 0.698 5.048 4.350 0.000 0.000 0.268 85 E C -0.358 176.192 176.600 -0.084 0.000 0.933 85 E CA -0.513 55.818 56.400 -0.116 0.000 0.809 85 E CB 2.392 32.034 29.700 -0.097 0.000 1.190 85 E HN 0.845 nan 8.360 nan 0.000 0.406 86 T N -1.669 112.841 114.554 -0.073 0.000 2.940 86 T HA 0.352 4.702 4.350 0.000 0.000 0.288 86 T C -2.220 172.455 174.700 -0.041 0.000 1.045 86 T CA -2.008 60.059 62.100 -0.055 0.000 1.018 86 T CB 1.520 70.356 68.868 -0.053 0.000 1.151 86 T HN 0.058 nan 8.240 nan 0.000 0.529 87 P HA 0.003 nan 4.420 nan 0.000 0.219 87 P C 0.502 177.789 177.300 -0.021 0.000 1.146 87 P CA 0.964 64.051 63.100 -0.021 0.000 0.808 87 P CB -0.189 31.502 31.700 -0.015 0.000 0.779 88 N N -1.774 116.911 118.700 -0.025 0.000 2.313 88 N HA 0.047 4.787 4.740 0.000 0.000 0.207 88 N C -0.324 175.169 175.510 -0.028 0.000 1.141 88 N CA 0.123 53.159 53.050 -0.023 0.000 0.830 88 N CB -0.292 38.181 38.487 -0.022 0.000 1.008 88 N HN -0.109 nan 8.380 nan 0.000 0.481 89 S N 1.334 117.014 115.700 -0.033 0.000 3.900 89 S HA 0.062 4.533 4.470 0.000 0.000 0.248 89 S C 0.734 175.319 174.600 -0.024 0.000 1.310 89 S CA -0.096 58.082 58.200 -0.037 0.000 0.915 89 S CB 0.030 63.201 63.200 -0.048 0.000 1.588 89 S HN 0.247 nan 8.310 nan 0.000 0.472 90 E N 1.500 121.688 120.200 -0.020 0.000 2.364 90 E HA 0.041 4.391 4.350 0.000 0.000 0.196 90 E C -0.114 176.478 176.600 -0.014 0.000 0.990 90 E CA 0.160 56.551 56.400 -0.015 0.000 0.886 90 E CB -0.025 29.668 29.700 -0.011 0.000 0.866 90 E HN 0.596 nan 8.360 nan 0.000 0.493 91 N N 1.491 120.184 118.700 -0.011 0.000 2.466 91 N HA 0.174 4.914 4.740 0.000 0.000 0.263 91 N C 0.355 175.863 175.510 -0.003 0.000 1.178 91 N CA -0.305 52.743 53.050 -0.003 0.000 0.983 91 N CB 0.921 39.410 38.487 0.004 0.000 1.331 91 N HN 0.065 nan 8.380 nan 0.000 0.500 92 G N 2.002 110.792 108.800 -0.017 0.000 3.306 92 G HA2 0.280 4.240 3.960 0.000 0.000 0.202 92 G HA3 0.280 4.240 3.960 0.000 0.000 0.202 92 G C 0.212 175.097 174.900 -0.025 0.000 1.673 92 G CA -0.522 44.548 45.100 -0.049 0.000 0.776 92 G HN 0.486 nan 8.290 nan 0.000 0.740 93 I N 0.501 121.029 120.570 -0.071 0.000 2.529 93 I HA 0.277 4.447 4.170 0.000 0.000 0.284 93 I C 1.165 177.343 176.117 0.102 0.000 1.082 93 I CA -0.842 60.445 61.300 -0.022 0.000 1.406 93 I CB 1.271 39.186 38.000 -0.142 0.000 1.405 93 I HN 0.398 nan 8.210 nan 0.000 0.548 94 c N 3.263 121.973 118.600 0.184 0.000 2.611 94 c HA 0.233 4.803 4.570 0.000 0.000 0.282 94 c C 0.849 175.022 174.090 0.138 0.000 1.321 94 c CA -0.397 55.973 56.329 0.069 0.000 1.747 94 c CB -1.349 41.119 42.510 -0.070 0.000 2.124 94 c HN 0.798 nan 8.230 nan 0.000 0.531 95 Y N 4.993 125.401 120.300 0.180 0.000 2.350 95 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 95 Y C -2.060 173.993 175.900 0.256 0.000 1.006 95 Y CA -2.736 55.495 58.100 0.220 0.000 1.166 95 Y CB 0.703 39.332 38.460 0.282 0.000 1.168 95 Y HN 0.143 nan 8.280 nan 0.000 0.502 96 P HA 0.235 nan 4.420 nan 0.000 0.264 96 P C -0.097 177.292 177.300 0.148 0.000 1.183 96 P CA 0.687 63.793 63.100 0.010 0.000 0.763 96 P CB 1.085 32.717 31.700 -0.113 0.000 0.807 97 G N 1.398 110.294 108.800 0.160 0.000 2.323 97 G HA2 0.271 4.231 3.960 0.000 0.000 0.291 97 G HA3 0.271 4.231 3.960 0.000 0.000 0.291 97 G C -2.150 172.823 174.900 0.122 0.000 1.278 97 G CA -0.510 44.671 45.100 0.135 0.000 0.860 97 G HN 0.552 nan 8.290 nan 0.000 0.504 98 D N -0.776 119.662 120.400 0.063 0.000 2.375 98 D HA 0.603 5.243 4.640 0.000 0.000 0.247 98 D C -1.256 175.087 176.300 0.070 0.000 1.061 98 D CA -0.511 53.524 54.000 0.059 0.000 0.834 98 D CB 1.429 42.232 40.800 0.005 0.000 1.247 98 D HN 0.284 nan 8.370 nan 0.000 0.489 99 F N 4.911 124.849 119.950 -0.020 0.000 2.335 99 F HA 0.367 4.894 4.527 0.000 0.000 0.365 99 F C -0.241 175.551 175.800 -0.014 0.000 1.122 99 F CA -1.077 56.898 58.000 -0.043 0.000 1.151 99 F CB 0.271 39.129 39.000 -0.236 0.000 1.282 99 F HN 0.250 nan 8.300 nan 0.000 0.513 100 I N 6.088 126.706 120.570 0.080 0.000 2.618 100 I HA -0.047 4.123 4.170 0.000 0.000 0.284 100 I C 0.494 176.863 176.117 0.419 0.000 1.146 100 I CA 0.319 61.694 61.300 0.124 0.000 1.425 100 I CB 0.020 37.933 38.000 -0.146 0.000 1.383 100 I HN 0.586 nan 8.210 nan 0.000 0.562 101 D N 4.104 124.724 120.400 0.368 0.000 2.772 101 D HA -0.306 4.334 4.640 0.000 0.000 0.233 101 D C 0.924 177.566 176.300 0.569 0.000 1.143 101 D CA 0.643 54.903 54.000 0.433 0.000 0.700 101 D CB -1.074 39.964 40.800 0.397 0.000 1.076 101 D HN 0.675 nan 8.370 nan 0.000 0.430 102 Y N 0.928 121.379 120.300 0.251 0.000 2.145 102 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 102 Y C 2.028 177.840 175.900 -0.146 0.000 1.145 102 Y CA 2.409 60.440 58.100 -0.116 0.000 1.148 102 Y CB -0.026 38.256 38.460 -0.296 0.000 0.981 102 Y HN -0.002 nan 8.280 nan 0.000 0.507 103 E N 0.249 120.346 120.200 -0.170 0.000 2.085 103 E HA -0.179 4.171 4.350 0.000 0.000 0.194 103 E C 2.112 178.608 176.600 -0.174 0.000 0.994 103 E CA 1.527 57.766 56.400 -0.269 0.000 0.801 103 E CB -0.245 29.401 29.700 -0.091 0.000 0.743 103 E HN 0.450 nan 8.360 nan 0.000 0.453 104 E N 0.092 120.304 120.200 0.019 0.000 2.110 104 E HA -0.156 4.194 4.350 0.000 0.000 0.193 104 E C 2.060 178.645 176.600 -0.025 0.000 0.988 104 E CA 0.527 56.995 56.400 0.114 0.000 0.804 104 E CB -0.230 29.677 29.700 0.346 0.000 0.745 104 E HN 0.184 nan 8.360 nan 0.000 0.458 105 L N 1.414 122.504 121.223 -0.222 0.000 2.083 105 L HA -0.144 4.196 4.340 0.000 0.000 0.209 105 L C 2.194 178.760 176.870 -0.507 0.000 1.083 105 L CA 1.638 56.028 54.840 -0.750 0.000 0.752 105 L CB -0.265 41.173 42.059 -1.033 0.000 0.899 105 L HN -0.064 nan 8.230 nan 0.000 0.433 106 R N -0.609 119.597 120.500 -0.490 0.000 2.081 106 R HA -0.198 4.143 4.340 0.000 0.000 0.235 106 R C 2.195 178.363 176.300 -0.220 0.000 1.131 106 R CA 1.466 57.330 56.100 -0.393 0.000 0.960 106 R CB -0.331 29.671 30.300 -0.497 0.000 0.856 106 R HN 0.361 nan 8.270 nan 0.000 0.436 107 E N 0.494 120.589 120.200 -0.174 0.000 2.150 107 E HA -0.162 4.189 4.350 0.000 0.000 0.193 107 E C 1.967 178.532 176.600 -0.057 0.000 0.985 107 E CA 1.161 57.511 56.400 -0.084 0.000 0.814 107 E CB 0.139 29.815 29.700 -0.040 0.000 0.752 107 E HN 0.167 nan 8.360 nan 0.000 0.466 108 Q N -0.245 119.501 119.800 -0.089 0.000 2.046 108 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 108 Q C 2.049 178.025 176.000 -0.040 0.000 0.975 108 Q CA 0.761 56.530 55.803 -0.057 0.000 0.836 108 Q CB -0.326 28.343 28.738 -0.115 0.000 0.896 108 Q HN 0.332 nan 8.270 nan 0.000 0.428 109 L N 0.987 122.165 121.223 -0.074 0.000 2.265 109 L HA -0.100 4.240 4.340 0.000 0.000 0.215 109 L C 2.046 178.980 176.870 0.107 0.000 1.117 109 L CA 1.193 56.055 54.840 0.036 0.000 0.782 109 L CB -0.974 41.097 42.059 0.021 0.000 0.914 109 L HN 0.145 nan 8.230 nan 0.000 0.441 110 S N -0.156 115.566 115.700 0.037 0.000 2.474 110 S HA -0.082 4.388 4.470 0.000 0.000 0.235 110 S C 1.645 176.279 174.600 0.057 0.000 0.997 110 S CA 1.154 59.385 58.200 0.053 0.000 0.949 110 S CB -0.043 63.161 63.200 0.007 0.000 0.766 110 S HN 0.629 nan 8.310 nan 0.000 0.517 111 S N 0.093 115.808 115.700 0.025 0.000 2.602 111 S HA 0.333 4.803 4.470 0.000 0.000 0.240 111 S C -0.008 174.561 174.600 -0.051 0.000 0.992 111 S CA -0.547 57.631 58.200 -0.036 0.000 0.971 111 S CB 0.116 63.268 63.200 -0.079 0.000 0.855 111 S HN 0.061 nan 8.310 nan 0.000 0.481 112 V N 3.443 123.379 119.914 0.036 0.000 2.383 112 V HA 0.365 4.485 4.120 0.000 0.000 0.275 112 V C 1.263 177.256 176.094 -0.168 0.000 1.036 112 V CA 0.055 62.363 62.300 0.012 0.000 0.889 112 V CB 1.190 33.126 31.823 0.189 0.000 0.985 112 V HN 0.631 nan 8.190 nan 0.000 0.459 113 S N 2.570 118.068 115.700 -0.337 0.000 2.486 113 S HA 0.189 4.659 4.470 0.000 0.000 0.220 113 S C 0.589 174.612 174.600 -0.961 0.000 1.011 113 S CA 0.339 58.197 58.200 -0.570 0.000 0.921 113 S CB 0.153 63.164 63.200 -0.315 0.000 0.785 113 S HN 1.123 nan 8.310 nan 0.000 0.517 114 S N 0.192 115.441 115.700 -0.752 0.000 2.622 114 S HA 0.652 5.122 4.470 0.000 0.000 0.275 114 S C -1.309 173.199 174.600 -0.154 0.000 1.112 114 S CA -1.045 56.727 58.200 -0.713 0.000 0.837 114 S CB 0.643 63.609 63.200 -0.391 0.000 1.082 114 S HN 0.915 nan 8.310 nan 0.000 0.456 115 F N -0.907 119.075 119.950 0.054 0.000 2.711 115 F HA 0.895 5.422 4.527 0.000 0.000 0.313 115 F C -1.186 174.768 175.800 0.257 0.000 1.141 115 F CA -1.238 56.882 58.000 0.200 0.000 0.941 115 F CB 0.721 39.907 39.000 0.310 0.000 1.349 115 F HN 0.934 nan 8.300 nan 0.000 0.464 116 E N 1.156 121.688 120.200 0.554 0.000 2.185 116 E HA 0.437 4.787 4.350 0.000 0.000 0.261 116 E C -1.115 175.636 176.600 0.252 0.000 0.879 116 E CA -0.933 55.701 56.400 0.391 0.000 0.756 116 E CB 2.192 32.047 29.700 0.258 0.000 1.152 116 E HN 0.800 nan 8.360 nan 0.000 0.416 117 R N 4.689 125.261 120.500 0.121 0.000 2.248 117 R HA 0.327 4.668 4.340 0.000 0.000 0.328 117 R C -1.151 175.172 176.300 0.038 0.000 1.067 117 R CA -0.303 55.654 56.100 -0.238 0.000 0.924 117 R CB 0.224 30.390 30.300 -0.225 0.000 1.013 117 R HN 0.611 nan 8.270 nan 0.000 0.454 118 F N 0.035 119.891 119.950 -0.156 0.000 2.629 118 F HA 0.458 4.986 4.527 0.001 0.000 0.316 118 F C -0.887 174.777 175.800 -0.227 0.000 1.081 118 F CA -1.349 56.608 58.000 -0.071 0.000 0.954 118 F CB 1.266 40.202 39.000 -0.107 0.000 1.337 118 F HN 0.329 nan 8.300 nan 0.000 0.474 119 E N 2.213 122.257 120.200 -0.260 0.000 2.129 119 E HA 0.182 4.532 4.350 0.000 0.000 0.283 119 E C 0.637 176.966 176.600 -0.452 0.000 1.080 119 E CA -0.071 55.928 56.400 -0.667 0.000 0.867 119 E CB 1.487 30.872 29.700 -0.524 0.000 1.056 119 E HN 0.792 nan 8.360 nan 0.000 0.404 120 I N 3.274 123.394 120.570 -0.750 0.000 2.584 120 I HA -0.016 4.154 4.170 0.000 0.000 0.255 120 I C -0.154 175.428 176.117 -0.891 0.000 1.145 120 I CA 0.802 61.563 61.300 -0.898 0.000 1.462 120 I CB 0.481 37.787 38.000 -1.157 0.000 1.102 120 I HN 0.354 nan 8.210 nan 0.000 0.433 121 F N 1.868 121.637 119.950 -0.301 0.000 2.824 121 F HA 0.419 4.946 4.527 0.000 0.000 0.375 121 F C -2.412 173.262 175.800 -0.210 0.000 1.190 121 F CA -2.132 55.732 58.000 -0.227 0.000 1.180 121 F CB 0.718 39.651 39.000 -0.112 0.000 1.477 121 F HN -0.163 nan 8.300 nan 0.000 0.542 122 P HA -0.084 nan 4.420 nan 0.000 0.261 122 P C 0.868 178.161 177.300 -0.011 0.000 1.173 122 P CA 0.303 63.352 63.100 -0.084 0.000 0.760 122 P CB 0.901 32.555 31.700 -0.078 0.000 0.783 123 K N 3.317 123.745 120.400 0.047 0.000 2.044 123 K HA -0.169 4.152 4.320 0.000 0.000 0.210 123 K C 0.276 176.936 176.600 0.101 0.000 1.049 123 K CA 1.385 57.756 56.287 0.140 0.000 0.927 123 K CB 0.097 32.675 32.500 0.130 0.000 0.713 123 K HN 0.434 nan 8.250 nan 0.000 0.443 124 E N 0.651 120.876 120.200 0.041 0.000 2.014 124 E HA 0.042 4.392 4.350 0.000 0.000 0.275 124 E C -0.162 176.423 176.600 -0.024 0.000 0.997 124 E CA 0.381 56.793 56.400 0.019 0.000 0.804 124 E CB 1.274 30.986 29.700 0.020 0.000 1.090 124 E HN 0.525 nan 8.360 nan 0.000 0.401 125 S N 0.730 116.397 115.700 -0.054 0.000 1.489 125 S HA -0.138 4.332 4.470 0.000 0.000 0.247 125 S C 1.284 175.761 174.600 -0.204 0.000 0.999 125 S CA 0.573 58.716 58.200 -0.095 0.000 1.074 125 S CB -1.163 61.993 63.200 -0.073 0.000 1.259 125 S HN 0.215 nan 8.310 nan 0.000 0.527 126 S N 0.361 115.845 115.700 -0.361 0.000 2.421 126 S HA 0.277 4.747 4.470 0.000 0.000 0.224 126 S C 0.058 173.995 174.600 -1.104 0.000 1.035 126 S CA 0.735 58.428 58.200 -0.845 0.000 0.953 126 S CB -0.269 62.228 63.200 -1.172 0.000 0.810 126 S HN 0.759 nan 8.310 nan 0.000 0.497 127 W N 1.428 122.704 121.300 -0.039 0.000 1.950 127 W HA 0.439 5.099 4.660 0.000 0.000 0.289 127 W C -2.527 173.997 176.519 0.009 0.000 0.883 127 W CA -1.823 55.511 57.345 -0.019 0.000 2.031 127 W CB -0.182 29.243 29.460 -0.059 0.000 2.266 127 W HN 0.081 nan 8.180 nan 0.000 0.400 128 P HA -0.211 nan 4.420 nan 0.000 0.216 128 P C 0.831 178.134 177.300 0.006 0.000 1.150 128 P CA 1.698 64.815 63.100 0.028 0.000 0.843 128 P CB 0.296 31.989 31.700 -0.011 0.000 0.787 129 N N -1.234 117.458 118.700 -0.014 0.000 2.320 129 N HA 0.055 4.795 4.740 0.000 0.000 0.237 129 N C -0.087 175.107 175.510 -0.527 0.000 1.129 129 N CA 0.264 53.178 53.050 -0.227 0.000 0.854 129 N CB 0.070 38.389 38.487 -0.280 0.000 1.083 129 N HN 0.373 nan 8.380 nan 0.000 0.504 130 H N -0.327 118.702 119.070 -0.068 0.000 3.012 130 H HA 0.270 4.826 4.556 0.000 0.000 0.367 130 H C -0.457 174.815 175.328 -0.092 0.000 1.211 130 H CA -0.641 55.314 56.048 -0.155 0.000 1.139 130 H CB 1.572 31.176 29.762 -0.265 0.000 1.838 130 H HN -0.062 nan 8.280 nan 0.000 0.550 131 N N 0.845 119.543 118.700 -0.003 0.000 2.530 131 N HA 0.075 4.815 4.740 0.000 0.000 0.277 131 N C 0.724 176.204 175.510 -0.050 0.000 1.168 131 N CA 0.231 53.258 53.050 -0.037 0.000 0.979 131 N CB 1.384 39.818 38.487 -0.088 0.000 1.141 131 N HN 0.696 nan 8.380 nan 0.000 0.459 132 T N -2.364 112.169 114.554 -0.035 0.000 3.288 132 T HA 0.114 4.464 4.350 0.000 0.000 0.293 132 T C 0.281 174.953 174.700 -0.048 0.000 1.008 132 T CA -0.528 61.549 62.100 -0.038 0.000 0.929 132 T CB -0.527 68.373 68.868 0.054 0.000 1.152 132 T HN 0.453 nan 8.240 nan 0.000 0.517 133 N N 0.710 119.354 118.700 -0.094 0.000 2.235 133 N HA 0.268 5.008 4.740 0.000 0.000 0.209 133 N C 0.932 176.330 175.510 -0.188 0.000 1.122 133 N CA -0.401 52.591 53.050 -0.097 0.000 0.845 133 N CB -0.079 38.365 38.487 -0.073 0.000 1.004 133 N HN 0.419 nan 8.380 nan 0.000 0.499 134 G N 0.477 109.082 108.800 -0.325 0.000 2.353 134 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 134 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 134 G C 0.085 174.747 174.900 -0.397 0.000 1.295 134 G CA 0.174 44.923 45.100 -0.585 0.000 0.884 134 G HN 0.306 nan 8.290 nan 0.000 0.537 135 V N -0.597 119.134 119.914 -0.306 0.000 3.156 135 V HA 0.976 5.096 4.120 0.000 0.000 0.310 135 V C -0.211 175.947 176.094 0.107 0.000 1.234 135 V CA -0.609 61.690 62.300 -0.003 0.000 1.065 135 V CB 1.699 33.545 31.823 0.039 0.000 1.088 135 V HN 0.967 nan 8.190 nan 0.000 0.451 136 T N -0.847 113.874 114.554 0.278 0.000 2.923 136 T HA 0.684 5.034 4.350 0.000 0.000 0.311 136 T C 0.631 175.464 174.700 0.223 0.000 1.183 136 T CA 0.313 62.605 62.100 0.320 0.000 1.020 136 T CB 1.760 70.989 68.868 0.601 0.000 1.165 136 T HN 1.651 nan 8.240 nan 0.000 0.482 137 A N 2.295 125.218 122.820 0.172 0.000 2.119 137 A HA 0.383 4.703 4.320 0.000 0.000 0.217 137 A C 2.323 179.973 177.584 0.109 0.000 1.153 137 A CA 1.596 53.701 52.037 0.113 0.000 0.692 137 A CB -0.801 18.248 19.000 0.081 0.000 0.799 137 A HN 1.132 nan 8.150 nan 0.000 0.458 138 A N -1.666 121.246 122.820 0.153 0.000 2.067 138 A HA -0.003 4.317 4.320 0.000 0.000 0.219 138 A C 1.217 178.846 177.584 0.074 0.000 1.158 138 A CA 1.314 53.414 52.037 0.106 0.000 0.661 138 A CB -0.589 18.480 19.000 0.116 0.000 0.801 138 A HN 0.557 nan 8.150 nan 0.000 0.452 139 c N 1.288 119.937 118.600 0.083 0.000 2.975 139 c HA 0.452 5.022 4.570 0.000 0.000 0.234 139 c C 1.020 175.136 174.090 0.042 0.000 1.666 139 c CA -0.725 55.590 56.329 -0.023 0.000 1.534 139 c CB -1.705 40.682 42.510 -0.206 0.000 2.642 139 c HN 0.592 nan 8.230 nan 0.000 0.516 140 S N -0.023 115.717 115.700 0.067 0.000 2.614 140 S HA 0.429 4.899 4.470 0.000 0.000 0.265 140 S C -0.591 174.092 174.600 0.139 0.000 1.303 140 S CA 0.109 58.363 58.200 0.091 0.000 1.000 140 S CB 0.920 64.158 63.200 0.063 0.000 0.935 140 S HN 0.756 nan 8.310 nan 0.000 0.551 141 H N 0.273 119.353 119.070 0.016 0.000 3.042 141 H HA 0.194 4.750 4.556 0.000 0.000 0.345 141 H C -0.918 174.418 175.328 0.014 0.000 1.052 141 H CA -0.091 55.964 56.048 0.012 0.000 1.311 141 H CB 0.795 30.565 29.762 0.014 0.000 1.810 141 H HN 1.043 nan 8.280 nan 0.000 0.505 142 E N 2.998 122.963 120.200 -0.391 0.000 2.416 142 E HA -0.197 4.153 4.350 0.000 0.000 0.249 142 E C 0.756 177.293 176.600 -0.106 0.000 1.124 142 E CA 0.712 56.948 56.400 -0.273 0.000 0.732 142 E CB -1.481 28.058 29.700 -0.270 0.000 1.286 142 E HN 1.106 nan 8.360 nan 0.000 0.394 143 G N 0.655 109.416 108.800 -0.066 0.000 2.203 143 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 143 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 143 G C 0.091 174.989 174.900 -0.003 0.000 1.012 143 G CA 1.247 46.332 45.100 -0.025 0.000 0.749 143 G HN 0.339 nan 8.290 nan 0.000 0.512 144 K N 0.248 120.655 120.400 0.012 0.000 2.443 144 K HA 0.538 4.858 4.320 0.000 0.000 0.252 144 K C 0.365 177.003 176.600 0.063 0.000 0.933 144 K CA -0.532 55.775 56.287 0.033 0.000 0.792 144 K CB 1.148 33.666 32.500 0.030 0.000 1.185 144 K HN 0.052 nan 8.250 nan 0.000 0.425 145 S N 1.607 117.343 115.700 0.059 0.000 2.593 145 S HA -0.001 4.469 4.470 0.000 0.000 0.300 145 S C -0.130 174.532 174.600 0.103 0.000 1.267 145 S CA 0.204 58.453 58.200 0.081 0.000 1.065 145 S CB 0.571 63.808 63.200 0.061 0.000 0.807 145 S HN 0.644 nan 8.310 nan 0.000 0.499 146 S N 1.291 117.074 115.700 0.139 0.000 3.121 146 S HA 0.885 5.355 4.470 0.000 0.000 0.324 146 S C -1.812 172.948 174.600 0.267 0.000 1.192 146 S CA -0.598 57.700 58.200 0.163 0.000 0.937 146 S CB 0.747 64.030 63.200 0.140 0.000 1.336 146 S HN 0.524 nan 8.310 nan 0.000 0.664 147 F N -0.039 119.907 119.950 -0.008 0.000 2.779 147 F HA 0.576 5.103 4.527 0.000 0.000 0.316 147 F C -1.701 174.054 175.800 -0.074 0.000 1.164 147 F CA -1.129 56.840 58.000 -0.052 0.000 0.924 147 F CB 0.519 39.575 39.000 0.093 0.000 1.348 147 F HN 0.651 nan 8.300 nan 0.000 0.467 148 Y N 3.261 123.147 120.300 -0.691 0.000 2.702 148 Y HA 0.134 4.684 4.550 0.000 0.000 0.336 148 Y C 1.549 177.370 175.900 -0.131 0.000 1.235 148 Y CA 0.092 57.927 58.100 -0.442 0.000 1.492 148 Y CB 0.320 38.402 38.460 -0.631 0.000 1.308 148 Y HN 0.290 nan 8.280 nan 0.000 0.589 149 R N 1.278 121.819 120.500 0.069 0.000 2.236 149 R HA -0.025 4.315 4.340 0.000 0.000 0.208 149 R C 0.295 176.644 176.300 0.081 0.000 1.036 149 R CA 0.564 56.691 56.100 0.045 0.000 1.001 149 R CB -0.208 30.057 30.300 -0.059 0.000 0.896 149 R HN 0.642 nan 8.270 nan 0.000 0.464 150 N N 0.065 118.816 118.700 0.086 0.000 2.205 150 N HA 0.172 4.912 4.740 0.000 0.000 0.201 150 N C 0.135 175.727 175.510 0.137 0.000 1.128 150 N CA 0.185 53.305 53.050 0.118 0.000 0.867 150 N CB 1.010 39.505 38.487 0.013 0.000 0.996 150 N HN 0.101 nan 8.380 nan 0.000 0.503 151 L N 0.286 121.608 121.223 0.164 0.000 2.309 151 L HA 0.575 4.915 4.340 0.000 0.000 0.261 151 L C -0.666 176.437 176.870 0.388 0.000 1.021 151 L CA -0.768 54.196 54.840 0.206 0.000 0.823 151 L CB 2.456 44.598 42.059 0.138 0.000 1.366 151 L HN -0.254 nan 8.230 nan 0.000 0.423 152 L N 0.636 122.037 121.223 0.296 0.000 2.385 152 L HA 0.400 4.740 4.340 0.000 0.000 0.273 152 L C -1.410 175.508 176.870 0.081 0.000 0.990 152 L CA -0.382 54.584 54.840 0.209 0.000 0.821 152 L CB 2.554 44.639 42.059 0.044 0.000 1.279 152 L HN 0.564 nan 8.230 nan 0.000 0.412 153 W N 6.008 127.111 121.300 -0.328 0.000 2.357 153 W HA 0.396 5.056 4.660 0.000 0.000 0.317 153 W C -1.114 175.208 176.519 -0.328 0.000 1.101 153 W CA -0.959 56.109 57.345 -0.462 0.000 1.380 153 W CB 0.546 29.476 29.460 -0.883 0.000 1.266 153 W HN 0.278 nan 8.180 nan 0.000 0.419 154 L N 7.129 128.421 121.223 0.114 0.000 2.292 154 L HA 0.469 4.809 4.340 0.000 0.000 0.284 154 L C 0.894 177.900 176.870 0.226 0.000 1.065 154 L CA -0.190 54.620 54.840 -0.049 0.000 0.806 154 L CB 1.123 42.952 42.059 -0.384 0.000 1.175 154 L HN 0.366 nan 8.230 nan 0.000 0.431 155 T N -1.996 112.603 114.554 0.075 0.000 2.838 155 T HA 0.294 4.644 4.350 0.000 0.000 0.292 155 T C -0.452 174.318 174.700 0.117 0.000 1.113 155 T CA -0.942 61.240 62.100 0.137 0.000 1.008 155 T CB 1.952 70.694 68.868 -0.210 0.000 1.259 155 T HN 0.519 nan 8.240 nan 0.000 0.520 156 E N 0.959 121.263 120.200 0.174 0.000 2.442 156 E HA 0.040 4.390 4.350 0.000 0.000 0.262 156 E C -0.809 175.771 176.600 -0.032 0.000 1.004 156 E CA 0.184 56.650 56.400 0.111 0.000 0.928 156 E CB 0.543 30.301 29.700 0.096 0.000 0.937 156 E HN 0.719 nan 8.360 nan 0.000 0.446 157 K N 3.554 123.908 120.400 -0.078 0.000 2.463 157 K HA 0.137 4.457 4.320 0.000 0.000 0.255 157 K C -0.836 175.715 176.600 -0.082 0.000 0.942 157 K CA -0.296 55.934 56.287 -0.096 0.000 0.814 157 K CB 0.544 32.963 32.500 -0.134 0.000 1.122 157 K HN 0.615 nan 8.250 nan 0.000 0.425 158 E N 2.440 122.603 120.200 -0.063 0.000 2.513 158 E HA -0.245 4.105 4.350 0.000 0.000 0.257 158 E C 0.386 176.963 176.600 -0.038 0.000 1.098 158 E CA 0.654 57.024 56.400 -0.050 0.000 0.752 158 E CB -1.472 28.197 29.700 -0.052 0.000 1.324 158 E HN 1.177 nan 8.360 nan 0.000 0.403 159 G N -0.710 108.071 108.800 -0.031 0.000 2.159 159 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 159 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 159 G C 0.057 174.960 174.900 0.006 0.000 0.977 159 G CA 0.475 45.566 45.100 -0.014 0.000 0.652 159 G HN 0.699 nan 8.290 nan 0.000 0.531 160 S N -1.322 114.379 115.700 0.002 0.000 2.546 160 S HA 0.648 5.118 4.470 0.000 0.000 0.274 160 S C -1.291 173.344 174.600 0.058 0.000 1.121 160 S CA -0.545 57.675 58.200 0.034 0.000 0.887 160 S CB 1.535 64.736 63.200 0.002 0.000 1.094 160 S HN 0.930 nan 8.310 nan 0.000 0.474 161 Y N 4.549 124.863 120.300 0.023 0.000 2.686 161 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 161 Y C -2.559 173.410 175.900 0.115 0.000 0.996 161 Y CA -2.107 56.057 58.100 0.106 0.000 1.293 161 Y CB 1.038 39.607 38.460 0.182 0.000 1.092 161 Y HN 0.473 nan 8.280 nan 0.000 0.524 162 P HA 0.056 nan 4.420 nan 0.000 0.271 162 P C -0.956 176.526 177.300 0.303 0.000 1.218 162 P CA -0.223 62.951 63.100 0.123 0.000 0.780 162 P CB 0.748 32.408 31.700 -0.066 0.000 0.901 163 K N 2.061 122.589 120.400 0.213 0.000 2.451 163 K HA 0.126 4.446 4.320 0.000 0.000 0.280 163 K C 0.063 176.779 176.600 0.192 0.000 1.020 163 K CA 0.031 56.427 56.287 0.183 0.000 1.008 163 K CB -0.207 32.367 32.500 0.125 0.000 0.917 163 K HN 0.330 nan 8.250 nan 0.000 0.478 164 L N 0.376 121.703 121.223 0.173 0.000 2.330 164 L HA 0.638 4.978 4.340 0.000 0.000 0.271 164 L C -0.604 176.340 176.870 0.124 0.000 1.013 164 L CA -0.464 54.476 54.840 0.167 0.000 0.816 164 L CB 1.331 43.456 42.059 0.110 0.000 1.287 164 L HN 0.459 nan 8.230 nan 0.000 0.435 165 K N 1.920 122.394 120.400 0.123 0.000 2.656 165 K HA 0.476 4.796 4.320 0.000 0.000 0.253 165 K C -1.773 174.874 176.600 0.080 0.000 1.002 165 K CA -0.418 55.934 56.287 0.108 0.000 0.880 165 K CB 1.017 33.572 32.500 0.091 0.000 1.232 165 K HN 0.860 nan 8.250 nan 0.000 0.456 166 N N 1.186 119.939 118.700 0.089 0.000 2.242 166 N HA 0.441 5.181 4.740 0.000 0.000 0.292 166 N C -1.712 173.942 175.510 0.240 0.000 1.125 166 N CA -0.243 52.819 53.050 0.021 0.000 0.783 166 N CB 2.291 40.542 38.487 -0.394 0.000 1.558 166 N HN 0.660 nan 8.380 nan 0.000 0.472 167 S N 0.720 116.633 115.700 0.355 0.000 2.627 167 S HA 0.661 5.131 4.470 0.000 0.000 0.283 167 S C -1.571 173.312 174.600 0.472 0.000 1.127 167 S CA -0.718 57.748 58.200 0.442 0.000 0.863 167 S CB 2.190 65.524 63.200 0.223 0.000 1.121 167 S HN 0.513 nan 8.310 nan 0.000 0.479 168 Y N 0.495 120.913 120.300 0.197 0.000 2.421 168 Y HA 0.648 5.199 4.550 0.000 0.000 0.339 168 Y C -1.756 174.160 175.900 0.027 0.000 0.996 168 Y CA -0.946 57.153 58.100 -0.002 0.000 1.046 168 Y CB 1.629 39.945 38.460 -0.239 0.000 1.226 168 Y HN 0.697 nan 8.280 nan 0.000 0.445 169 V N 5.790 125.240 119.914 -0.774 0.000 2.394 169 V HA 0.241 4.361 4.120 0.000 0.000 0.282 169 V C -0.261 175.217 176.094 -1.027 0.000 1.031 169 V CA -0.959 60.968 62.300 -0.622 0.000 0.881 169 V CB 1.263 32.892 31.823 -0.323 0.000 0.982 169 V HN 0.772 nan 8.190 nan 0.000 0.451 170 N N 4.449 122.811 118.700 -0.563 0.000 2.402 170 N HA 0.165 4.905 4.740 0.000 0.000 0.259 170 N C 0.299 175.700 175.510 -0.182 0.000 1.167 170 N CA 0.157 53.033 53.050 -0.289 0.000 0.949 170 N CB 0.481 38.985 38.487 0.027 0.000 1.212 170 N HN 0.628 nan 8.380 nan 0.000 0.493 171 K N 2.402 122.691 120.400 -0.185 0.000 2.455 171 K HA 0.196 4.517 4.320 0.000 0.000 0.206 171 K C 0.780 177.325 176.600 -0.093 0.000 1.027 171 K CA -0.318 55.896 56.287 -0.123 0.000 1.113 171 K CB 0.706 33.126 32.500 -0.133 0.000 0.850 171 K HN 0.269 nan 8.250 nan 0.000 0.503 172 K N -0.076 120.276 120.400 -0.081 0.000 2.296 172 K HA 0.018 4.338 4.320 0.000 0.000 0.200 172 K C 1.117 177.697 176.600 -0.034 0.000 1.048 172 K CA 0.906 57.139 56.287 -0.089 0.000 0.966 172 K CB 0.160 32.596 32.500 -0.107 0.000 0.754 172 K HN 0.413 nan 8.250 nan 0.000 0.466 173 G N 1.847 110.639 108.800 -0.013 0.000 2.147 173 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 173 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 173 G C -0.193 174.722 174.900 0.026 0.000 1.005 173 G CA 0.675 45.778 45.100 0.004 0.000 0.713 173 G HN 0.340 nan 8.290 nan 0.000 0.515 174 K N -0.680 119.747 120.400 0.046 0.000 2.575 174 K HA 0.370 4.690 4.320 0.000 0.000 0.279 174 K C -0.398 176.268 176.600 0.111 0.000 0.969 174 K CA -1.029 55.302 56.287 0.074 0.000 0.868 174 K CB 1.680 34.229 32.500 0.081 0.000 1.457 174 K HN 0.207 nan 8.250 nan 0.000 0.426 175 E N 0.963 121.238 120.200 0.125 0.000 2.413 175 E HA 0.118 4.468 4.350 0.000 0.000 0.263 175 E C -0.800 175.926 176.600 0.209 0.000 1.015 175 E CA -0.079 56.416 56.400 0.159 0.000 0.916 175 E CB 0.818 30.610 29.700 0.154 0.000 0.947 175 E HN 0.063 nan 8.360 nan 0.000 0.440 176 V N 4.250 124.312 119.914 0.247 0.000 2.409 176 V HA 0.136 4.256 4.120 0.000 0.000 0.291 176 V C -0.581 175.682 176.094 0.281 0.000 1.020 176 V CA -0.814 61.668 62.300 0.305 0.000 0.848 176 V CB 1.374 33.437 31.823 0.399 0.000 0.990 176 V HN 0.460 nan 8.190 nan 0.000 0.430 177 L N 7.822 129.211 121.223 0.277 0.000 2.313 177 L HA 0.559 4.899 4.340 0.000 0.000 0.282 177 L C -0.369 176.671 176.870 0.283 0.000 1.092 177 L CA 0.605 55.618 54.840 0.289 0.000 0.831 177 L CB 1.094 43.279 42.059 0.211 0.000 1.159 177 L HN 0.425 nan 8.230 nan 0.000 0.442 178 V N 6.565 126.683 119.914 0.341 0.000 2.495 178 V HA 0.541 4.661 4.120 0.000 0.000 0.298 178 V C -0.123 176.270 176.094 0.499 0.000 1.031 178 V CA -0.543 61.971 62.300 0.357 0.000 0.871 178 V CB 1.598 33.669 31.823 0.415 0.000 0.988 178 V HN 0.661 nan 8.190 nan 0.000 0.432 179 L N 4.376 125.845 121.223 0.409 0.000 2.341 179 L HA 0.881 5.221 4.340 0.000 0.000 0.267 179 L C -0.664 176.456 176.870 0.416 0.000 1.009 179 L CA -0.127 54.898 54.840 0.309 0.000 0.819 179 L CB 1.961 44.095 42.059 0.126 0.000 1.323 179 L HN 0.893 nan 8.230 nan 0.000 0.425 180 W N 0.417 121.779 121.300 0.104 0.000 2.937 180 W HA 0.859 5.519 4.660 0.000 0.000 0.360 180 W C -0.935 175.575 176.519 -0.014 0.000 1.215 180 W CA -1.001 56.366 57.345 0.037 0.000 1.183 180 W CB 0.904 30.450 29.460 0.144 0.000 1.458 180 W HN 0.655 nan 8.180 nan 0.000 0.574 181 G N 0.844 109.680 108.800 0.059 0.000 2.680 181 G HA2 0.760 4.720 3.960 0.000 0.000 0.290 181 G HA3 0.760 4.720 3.960 0.000 0.000 0.290 181 G C -2.174 172.652 174.900 -0.125 0.000 1.355 181 G CA -1.113 43.867 45.100 -0.200 0.000 0.903 181 G HN 0.527 nan 8.290 nan 0.000 0.474 182 I N 1.147 121.590 120.570 -0.212 0.000 2.468 182 I HA 0.267 4.437 4.170 0.000 0.000 0.285 182 I C -0.449 175.488 176.117 -0.299 0.000 1.039 182 I CA -0.721 60.428 61.300 -0.251 0.000 1.074 182 I CB 1.421 39.304 38.000 -0.194 0.000 1.228 182 I HN 0.614 nan 8.210 nan 0.000 0.436 183 H N 6.585 125.394 119.070 -0.436 0.000 2.548 183 H HA 0.335 4.891 4.556 0.000 0.000 0.331 183 H C -0.990 174.127 175.328 -0.351 0.000 1.093 183 H CA -0.194 55.663 56.048 -0.318 0.000 1.367 183 H CB 0.941 30.567 29.762 -0.226 0.000 1.455 183 H HN 0.504 nan 8.280 nan 0.000 0.519 184 H N 5.924 124.617 119.070 -0.628 0.000 2.786 184 H HA 0.218 4.774 4.556 0.000 0.000 0.284 184 H C -2.456 172.606 175.328 -0.443 0.000 1.104 184 H CA -1.709 54.099 56.048 -0.400 0.000 1.339 184 H CB 1.428 31.104 29.762 -0.144 0.000 1.427 184 H HN 0.518 nan 8.280 nan 0.000 0.497 185 P HA -0.006 nan 4.420 nan 0.000 0.270 185 P C -1.689 175.659 177.300 0.080 0.000 1.223 185 P CA -1.111 62.004 63.100 0.025 0.000 0.785 185 P CB 0.940 32.742 31.700 0.170 0.000 0.923 186 P HA -0.036 nan 4.420 nan 0.000 0.240 186 P C -0.432 176.913 177.300 0.074 0.000 1.190 186 P CA 1.119 64.273 63.100 0.090 0.000 0.781 186 P CB 0.327 32.086 31.700 0.098 0.000 0.931 187 N N -1.805 116.944 118.700 0.081 0.000 2.708 187 N HA 0.079 4.819 4.740 0.000 0.000 0.257 187 N C 0.487 176.038 175.510 0.068 0.000 1.373 187 N CA -0.454 52.635 53.050 0.065 0.000 0.843 187 N CB 0.844 39.364 38.487 0.055 0.000 1.503 187 N HN -0.300 nan 8.380 nan 0.000 0.504 188 S N 0.463 116.196 115.700 0.055 0.000 2.423 188 S HA -0.139 4.331 4.470 0.000 0.000 0.231 188 S C 1.345 175.974 174.600 0.048 0.000 1.014 188 S CA 0.719 58.952 58.200 0.054 0.000 0.965 188 S CB -0.353 62.872 63.200 0.042 0.000 0.785 188 S HN 0.588 nan 8.310 nan 0.000 0.495 189 K N 1.390 121.814 120.400 0.040 0.000 2.026 189 K HA -0.120 4.200 4.320 0.000 0.000 0.208 189 K C 2.401 179.016 176.600 0.023 0.000 1.048 189 K CA 1.607 57.910 56.287 0.027 0.000 0.929 189 K CB -0.233 32.281 32.500 0.023 0.000 0.713 189 K HN 0.585 nan 8.250 nan 0.000 0.439 190 E N 1.055 121.280 120.200 0.042 0.000 2.072 190 E HA -0.269 4.082 4.350 0.000 0.000 0.191 190 E C 2.228 178.850 176.600 0.036 0.000 0.985 190 E CA 1.130 57.555 56.400 0.041 0.000 0.801 190 E CB 0.117 29.877 29.700 0.100 0.000 0.750 190 E HN 0.146 nan 8.360 nan 0.000 0.452 191 Q N 0.931 120.790 119.800 0.099 0.000 2.135 191 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 191 Q C 1.976 178.036 176.000 0.099 0.000 0.981 191 Q CA 2.134 58.041 55.803 0.174 0.000 0.856 191 Q CB -0.179 28.653 28.738 0.155 0.000 0.902 191 Q HN 0.357 nan 8.270 nan 0.000 0.425 192 Q N -0.193 119.634 119.800 0.045 0.000 2.049 192 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 192 Q C 1.323 177.310 176.000 -0.022 0.000 0.971 192 Q CA 1.606 57.423 55.803 0.023 0.000 0.833 192 Q CB -0.068 28.683 28.738 0.022 0.000 0.896 192 Q HN 0.831 nan 8.270 nan 0.000 0.434 193 N N -0.927 117.738 118.700 -0.057 0.000 2.461 193 N HA -0.033 4.707 4.740 0.000 0.000 0.188 193 N C 1.393 176.796 175.510 -0.180 0.000 1.134 193 N CA 0.094 53.090 53.050 -0.090 0.000 0.878 193 N CB 0.217 38.657 38.487 -0.077 0.000 0.972 193 N HN 0.237 nan 8.380 nan 0.000 0.456 194 L N -1.070 119.964 121.223 -0.314 0.000 2.388 194 L HA 0.147 4.488 4.340 0.000 0.000 0.209 194 L C 0.776 177.250 176.870 -0.661 0.000 1.061 194 L CA 0.500 54.956 54.840 -0.639 0.000 0.834 194 L CB 0.151 41.579 42.059 -1.052 0.000 1.029 194 L HN 0.142 nan 8.230 nan 0.000 0.473 195 Y N -2.349 117.966 120.300 0.024 0.000 2.499 195 Y HA 0.164 4.714 4.550 0.000 0.000 0.253 195 Y C 1.302 177.189 175.900 -0.021 0.000 1.105 195 Y CA -0.560 57.504 58.100 -0.061 0.000 1.240 195 Y CB 0.628 38.907 38.460 -0.301 0.000 1.289 195 Y HN -0.063 nan 8.280 nan 0.000 0.534 196 Q N -0.083 119.774 119.800 0.094 0.000 1.970 196 Q HA -0.319 4.021 4.340 0.000 0.000 0.173 196 Q C -0.458 175.583 176.000 0.068 0.000 2.933 196 Q CA 1.949 57.797 55.803 0.076 0.000 0.186 196 Q CB -1.697 27.100 28.738 0.099 0.000 0.204 196 Q HN 0.660 nan 8.270 nan 0.000 0.365 197 N N 2.255 120.994 118.700 0.064 0.000 2.414 197 N HA 0.046 4.786 4.740 0.000 0.000 0.268 197 N C 1.070 176.598 175.510 0.030 0.000 1.286 197 N CA 0.232 53.303 53.050 0.034 0.000 0.896 197 N CB 0.401 38.887 38.487 -0.001 0.000 1.093 197 N HN 0.300 nan 8.380 nan 0.000 0.480 198 E N 2.419 122.641 120.200 0.037 0.000 2.072 198 E HA -0.122 4.228 4.350 0.000 0.000 0.191 198 E C -0.164 176.455 176.600 0.032 0.000 0.985 198 E CA 0.809 57.233 56.400 0.039 0.000 0.801 198 E CB 0.283 30.006 29.700 0.037 0.000 0.750 198 E HN 0.511 nan 8.360 nan 0.000 0.452 199 N N 0.857 119.577 118.700 0.033 0.000 3.091 199 N HA 0.225 4.965 4.740 0.000 0.000 0.255 199 N C -0.953 174.589 175.510 0.055 0.000 1.204 199 N CA -0.021 53.054 53.050 0.043 0.000 0.990 199 N CB 1.324 39.841 38.487 0.050 0.000 1.260 199 N HN 0.091 nan 8.380 nan 0.000 0.502 200 A N 1.364 124.182 122.820 -0.003 0.000 2.246 200 A HA 0.726 5.047 4.320 0.000 0.000 0.291 200 A C -0.597 177.000 177.584 0.022 0.000 1.103 200 A CA -0.226 51.766 52.037 -0.075 0.000 0.844 200 A CB 0.505 19.347 19.000 -0.263 0.000 1.136 200 A HN 0.534 nan 8.150 nan 0.000 0.500 201 Y N -3.585 116.657 120.300 -0.097 0.000 2.641 201 Y HA 0.631 5.181 4.550 0.000 0.000 0.333 201 Y C -1.487 174.391 175.900 -0.038 0.000 1.174 201 Y CA -1.385 56.686 58.100 -0.049 0.000 1.057 201 Y CB 0.582 39.028 38.460 -0.023 0.000 1.322 201 Y HN 0.509 nan 8.280 nan 0.000 0.457 202 V N 2.040 122.046 119.914 0.153 0.000 2.735 202 V HA 0.772 4.892 4.120 0.000 0.000 0.310 202 V C -0.827 175.491 176.094 0.375 0.000 1.061 202 V CA -0.480 61.888 62.300 0.112 0.000 0.913 202 V CB 1.822 33.668 31.823 0.037 0.000 1.005 202 V HN 0.908 nan 8.190 nan 0.000 0.428 203 S N 2.840 118.682 115.700 0.238 0.000 2.538 203 S HA 0.855 5.325 4.470 0.000 0.000 0.288 203 S C -1.431 173.141 174.600 -0.046 0.000 1.108 203 S CA -0.425 57.870 58.200 0.160 0.000 0.971 203 S CB 1.752 65.049 63.200 0.161 0.000 1.041 203 S HN 0.543 nan 8.310 nan 0.000 0.483 204 V N 4.802 124.660 119.914 -0.093 0.000 2.569 204 V HA 0.733 4.853 4.120 0.000 0.000 0.301 204 V C -0.458 175.564 176.094 -0.119 0.000 1.044 204 V CA -0.607 61.442 62.300 -0.418 0.000 0.874 204 V CB 1.357 32.716 31.823 -0.773 0.000 1.002 204 V HN 0.950 nan 8.190 nan 0.000 0.424 205 V N 1.758 121.586 119.914 -0.144 0.000 3.049 205 V HA 1.050 5.170 4.120 0.000 0.000 0.309 205 V C -0.303 175.807 176.094 0.027 0.000 1.148 205 V CA 0.008 62.309 62.300 0.002 0.000 0.990 205 V CB 2.049 33.853 31.823 -0.033 0.000 1.039 205 V HN 0.993 nan 8.190 nan 0.000 0.430 206 T N -0.818 113.793 114.554 0.094 0.000 2.590 206 T HA 0.455 4.805 4.350 0.000 0.000 0.282 206 T C 0.769 175.512 174.700 0.071 0.000 0.989 206 T CA 0.222 62.374 62.100 0.087 0.000 1.091 206 T CB 1.076 70.020 68.868 0.126 0.000 1.460 206 T HN 0.695 nan 8.240 nan 0.000 0.499 207 S N 0.823 116.563 115.700 0.067 0.000 2.461 207 S HA 0.036 4.506 4.470 0.000 0.000 0.228 207 S C 1.394 176.025 174.600 0.053 0.000 1.005 207 S CA 1.090 59.319 58.200 0.047 0.000 0.942 207 S CB -0.697 62.527 63.200 0.041 0.000 0.776 207 S HN 0.846 nan 8.310 nan 0.000 0.514 208 N N -1.290 117.462 118.700 0.087 0.000 2.160 208 N HA 0.143 4.883 4.740 0.000 0.000 0.226 208 N C -0.525 175.065 175.510 0.134 0.000 1.256 208 N CA -0.370 52.733 53.050 0.088 0.000 0.890 208 N CB 0.347 38.889 38.487 0.092 0.000 1.116 208 N HN 0.287 nan 8.380 nan 0.000 0.517 209 Y N 1.317 121.619 120.300 0.003 0.000 2.442 209 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 209 Y C -1.671 174.209 175.900 -0.034 0.000 0.976 209 Y CA -1.089 57.009 58.100 -0.004 0.000 1.040 209 Y CB 1.887 40.364 38.460 0.027 0.000 1.228 209 Y HN 0.050 nan 8.280 nan 0.000 0.451 210 N N 4.738 123.062 118.700 -0.626 0.000 2.655 210 N HA 0.320 5.060 4.740 0.000 0.000 0.277 210 N C -2.084 173.085 175.510 -0.568 0.000 1.177 210 N CA -0.536 52.264 53.050 -0.416 0.000 0.882 210 N CB 1.145 39.495 38.487 -0.228 0.000 1.481 210 N HN 0.869 nan 8.380 nan 0.000 0.547 211 R N 1.939 122.153 120.500 -0.477 0.000 2.698 211 R HA 0.559 4.899 4.340 0.000 0.000 0.275 211 R C -1.345 174.655 176.300 -0.500 0.000 1.001 211 R CA -0.752 55.029 56.100 -0.533 0.000 0.896 211 R CB 1.740 31.675 30.300 -0.607 0.000 1.218 211 R HN 0.543 nan 8.270 nan 0.000 0.462 212 R N 3.366 123.487 120.500 -0.632 0.000 2.670 212 R HA 0.465 4.805 4.340 0.000 0.000 0.289 212 R C -1.589 174.340 176.300 -0.617 0.000 0.965 212 R CA -0.424 55.432 56.100 -0.407 0.000 0.899 212 R CB 0.984 31.156 30.300 -0.214 0.000 1.173 212 R HN 0.379 nan 8.270 nan 0.000 0.456 213 F N 0.867 120.817 119.950 -0.000 0.000 2.520 213 F HA 0.429 4.956 4.527 0.000 0.000 0.322 213 F C -0.024 175.795 175.800 0.031 0.000 1.103 213 F CA -0.696 57.303 58.000 -0.002 0.000 0.926 213 F CB 2.595 41.572 39.000 -0.039 0.000 1.154 213 F HN 0.266 nan 8.300 nan 0.000 0.453 214 T N 3.313 117.993 114.554 0.209 0.000 2.841 214 T HA 0.478 4.828 4.350 0.000 0.000 0.283 214 T C -2.735 172.058 174.700 0.153 0.000 1.000 214 T CA -1.612 60.573 62.100 0.141 0.000 0.977 214 T CB 1.866 70.791 68.868 0.095 0.000 0.979 214 T HN 0.148 nan 8.240 nan 0.000 0.446 215 P HA 0.226 nan 4.420 nan 0.000 0.271 215 P C -0.631 176.784 177.300 0.192 0.000 1.216 215 P CA -0.267 62.855 63.100 0.037 0.000 0.771 215 P CB 0.469 32.120 31.700 -0.082 0.000 0.864 216 E N 2.767 123.197 120.200 0.384 0.000 2.149 216 E HA 0.289 4.639 4.350 0.000 0.000 0.255 216 E C -0.622 176.059 176.600 0.134 0.000 0.888 216 E CA -0.686 55.817 56.400 0.171 0.000 0.742 216 E CB 0.718 30.456 29.700 0.064 0.000 1.164 216 E HN 0.279 nan 8.360 nan 0.000 0.422 217 I N 2.964 123.588 120.570 0.091 0.000 2.352 217 I HA 0.389 4.559 4.170 0.000 0.000 0.290 217 I C 0.055 176.203 176.117 0.051 0.000 1.036 217 I CA 0.070 61.413 61.300 0.072 0.000 1.336 217 I CB 1.120 39.159 38.000 0.065 0.000 1.407 217 I HN 0.536 nan 8.210 nan 0.000 0.497 218 A N 5.045 127.893 122.820 0.047 0.000 2.594 218 A HA 0.553 4.873 4.320 0.000 0.000 0.296 218 A C -0.947 176.660 177.584 0.037 0.000 1.056 218 A CA -0.899 51.160 52.037 0.035 0.000 0.693 218 A CB 0.749 19.763 19.000 0.023 0.000 1.278 218 A HN 0.586 nan 8.150 nan 0.000 0.408 219 E N 1.182 121.402 120.200 0.033 0.000 2.376 219 E HA 0.407 4.758 4.350 0.000 0.000 0.266 219 E C -0.237 176.379 176.600 0.027 0.000 1.009 219 E CA 0.217 56.637 56.400 0.033 0.000 0.902 219 E CB 0.566 30.283 29.700 0.028 0.000 0.972 219 E HN 0.487 nan 8.360 nan 0.000 0.439 220 R N 3.118 123.635 120.500 0.028 0.000 2.771 220 R HA 0.409 4.749 4.340 0.000 0.000 0.274 220 R C -2.690 173.619 176.300 0.016 0.000 0.987 220 R CA -2.329 53.782 56.100 0.019 0.000 0.908 220 R CB 0.770 31.080 30.300 0.018 0.000 1.213 220 R HN 0.311 nan 8.270 nan 0.000 0.468 221 P HA -0.007 nan 4.420 nan 0.000 0.265 221 P C -0.884 176.417 177.300 0.003 0.000 1.193 221 P CA 0.032 63.137 63.100 0.007 0.000 0.765 221 P CB 0.484 32.186 31.700 0.004 0.000 0.823 222 K N 1.369 121.770 120.400 0.003 0.000 2.350 222 K HA 0.332 4.652 4.320 0.000 0.000 0.279 222 K C -0.554 176.035 176.600 -0.017 0.000 1.027 222 K CA -0.336 55.947 56.287 -0.006 0.000 0.969 222 K CB 0.494 32.995 32.500 0.001 0.000 0.954 222 K HN 0.158 nan 8.250 nan 0.000 0.474 223 V N 4.206 124.097 119.914 -0.039 0.000 2.531 223 V HA 0.285 4.405 4.120 0.000 0.000 0.301 223 V C 0.246 176.302 176.094 -0.064 0.000 1.034 223 V CA -0.874 61.401 62.300 -0.042 0.000 0.865 223 V CB 1.332 33.129 31.823 -0.043 0.000 0.995 223 V HN 0.840 nan 8.190 nan 0.000 0.424 224 R N 2.758 123.234 120.500 -0.039 0.000 3.525 224 R HA -0.219 4.121 4.340 0.000 0.000 0.276 224 R C 0.482 176.762 176.300 -0.033 0.000 1.116 224 R CA 0.905 56.985 56.100 -0.034 0.000 0.745 224 R CB -1.239 29.034 30.300 -0.046 0.000 1.185 224 R HN 1.086 nan 8.270 nan 0.000 0.454 225 D N -0.870 119.517 120.400 -0.022 0.000 3.041 225 D HA -0.154 4.486 4.640 0.000 0.000 0.220 225 D C -0.810 175.485 176.300 -0.008 0.000 1.157 225 D CA 1.719 55.715 54.000 -0.006 0.000 0.876 225 D CB -0.048 40.757 40.800 0.009 0.000 1.107 225 D HN 0.365 nan 8.370 nan 0.000 0.422 226 Q N -0.803 118.967 119.800 -0.050 0.000 2.330 226 Q HA 0.714 5.054 4.340 0.000 0.000 0.269 226 Q C 0.588 176.567 176.000 -0.035 0.000 1.022 226 Q CA 0.157 55.924 55.803 -0.061 0.000 0.796 226 Q CB 1.689 30.271 28.738 -0.261 0.000 1.271 226 Q HN 0.136 nan 8.270 nan 0.000 0.450 227 A N 2.103 124.945 122.820 0.036 0.000 2.178 227 A HA 0.277 4.597 4.320 0.000 0.000 0.211 227 A C 0.988 178.622 177.584 0.083 0.000 1.157 227 A CA 0.832 52.898 52.037 0.048 0.000 0.780 227 A CB 0.045 19.081 19.000 0.061 0.000 0.828 227 A HN 0.635 nan 8.150 nan 0.000 0.476 228 G N -0.560 108.331 108.800 0.152 0.000 2.580 228 G HA2 0.527 4.487 3.960 0.000 0.000 0.278 228 G HA3 0.527 4.487 3.960 0.000 0.000 0.278 228 G C -0.209 174.828 174.900 0.229 0.000 1.212 228 G CA -0.531 44.738 45.100 0.282 0.000 0.939 228 G HN 0.225 nan 8.290 nan 0.000 0.513 229 R N -0.830 119.875 120.500 0.342 0.000 2.707 229 R HA 0.477 4.818 4.340 0.000 0.000 0.272 229 R C -1.187 175.357 176.300 0.405 0.000 1.011 229 R CA -0.752 55.528 56.100 0.300 0.000 0.893 229 R CB 2.096 32.458 30.300 0.103 0.000 1.233 229 R HN 0.536 nan 8.270 nan 0.000 0.464 230 M N 2.032 121.810 119.600 0.298 0.000 2.213 230 M HA 0.368 4.848 4.480 0.000 0.000 0.286 230 M C -1.178 174.867 176.300 -0.424 0.000 1.008 230 M CA -0.671 54.603 55.300 -0.043 0.000 0.937 230 M CB 1.997 34.511 32.600 -0.143 0.000 1.600 230 M HN 0.319 nan 8.290 nan 0.000 0.450 231 N N 2.870 121.361 118.700 -0.349 0.000 2.456 231 N HA 0.440 5.180 4.740 0.000 0.000 0.288 231 N C -1.709 173.288 175.510 -0.855 0.000 1.059 231 N CA -0.081 52.690 53.050 -0.464 0.000 0.946 231 N CB 1.083 39.502 38.487 -0.114 0.000 1.150 231 N HN 0.405 nan 8.380 nan 0.000 0.479 232 Y N 1.295 121.161 120.300 -0.724 0.000 2.387 232 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 232 Y C -0.348 174.805 175.900 -1.245 0.000 1.067 232 Y CA -0.626 56.905 58.100 -0.948 0.000 1.114 232 Y CB 0.952 38.663 38.460 -1.248 0.000 1.208 232 Y HN 0.395 nan 8.280 nan 0.000 0.458 233 Y N 1.144 120.951 120.300 -0.822 0.000 2.605 233 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 233 Y C -0.688 174.646 175.900 -0.944 0.000 1.036 233 Y CA -1.807 55.767 58.100 -0.876 0.000 1.065 233 Y CB 2.049 39.826 38.460 -1.138 0.000 1.288 233 Y HN 0.698 nan 8.280 nan 0.000 0.481 234 W N -0.265 120.710 121.300 -0.541 0.000 3.074 234 W HA 0.728 5.388 4.660 -0.000 0.000 0.332 234 W C -1.820 174.689 176.519 -0.018 0.000 1.253 234 W CA -0.881 56.327 57.345 -0.229 0.000 1.180 234 W CB 1.207 30.670 29.460 0.004 0.000 1.445 234 W HN 0.715 nan 8.180 nan 0.000 0.573 235 T N -1.133 113.584 114.554 0.272 0.000 2.802 235 T HA 0.666 5.016 4.350 0.000 0.000 0.311 235 T C -1.651 173.238 174.700 0.315 0.000 1.405 235 T CA -0.967 61.139 62.100 0.010 0.000 1.016 235 T CB 1.950 70.598 68.868 -0.368 0.000 1.352 235 T HN 0.549 nan 8.240 nan 0.000 0.498 236 L N 1.811 123.187 121.223 0.254 0.000 2.287 236 L HA 0.587 4.927 4.340 0.000 0.000 0.287 236 L C -0.829 176.161 176.870 0.200 0.000 1.022 236 L CA -1.157 53.849 54.840 0.277 0.000 0.814 236 L CB 1.531 43.762 42.059 0.287 0.000 1.217 236 L HN 0.568 nan 8.230 nan 0.000 0.420 237 L N 5.043 126.393 121.223 0.212 0.000 2.257 237 L HA 0.324 4.664 4.340 0.000 0.000 0.290 237 L C 0.118 177.088 176.870 0.166 0.000 1.044 237 L CA -0.009 54.944 54.840 0.188 0.000 0.810 237 L CB 0.514 42.715 42.059 0.237 0.000 1.193 237 L HN 0.423 nan 8.230 nan 0.000 0.425 238 K N 5.659 126.136 120.400 0.129 0.000 2.276 238 K HA 0.216 4.537 4.320 0.000 0.000 0.259 238 K C -2.265 174.385 176.600 0.084 0.000 1.001 238 K CA -1.423 54.926 56.287 0.103 0.000 0.927 238 K CB 0.035 32.585 32.500 0.084 0.000 0.969 238 K HN 0.446 nan 8.250 nan 0.000 0.490 239 P HA -0.089 nan 4.420 nan 0.000 0.265 239 P C 0.545 177.855 177.300 0.018 0.000 1.193 239 P CA 0.955 64.080 63.100 0.042 0.000 0.765 239 P CB 0.512 32.233 31.700 0.036 0.000 0.823 240 G N 1.638 110.430 108.800 -0.012 0.000 2.267 240 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 240 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 240 G C 0.385 175.266 174.900 -0.031 0.000 0.998 240 G CA 0.324 45.406 45.100 -0.031 0.000 0.620 240 G HN 0.612 nan 8.290 nan 0.000 0.529 241 D N 0.517 120.915 120.400 -0.004 0.000 2.383 241 D HA 0.630 5.270 4.640 0.000 0.000 0.248 241 D C 0.345 176.639 176.300 -0.010 0.000 1.170 241 D CA 0.559 54.564 54.000 0.009 0.000 0.977 241 D CB 0.850 41.678 40.800 0.047 0.000 1.120 241 D HN 0.071 nan 8.370 nan 0.000 0.481 242 T N 1.312 115.873 114.554 0.010 0.000 2.863 242 T HA 0.491 4.841 4.350 0.000 0.000 0.285 242 T C -0.397 174.350 174.700 0.077 0.000 1.009 242 T CA -0.545 61.566 62.100 0.017 0.000 0.989 242 T CB 0.884 69.754 68.868 0.003 0.000 1.004 242 T HN 0.313 nan 8.240 nan 0.000 0.455 243 I N 3.348 124.005 120.570 0.145 0.000 2.441 243 I HA 0.608 4.778 4.170 0.000 0.000 0.295 243 I C -1.343 174.884 176.117 0.183 0.000 0.994 243 I CA -1.196 60.188 61.300 0.140 0.000 1.144 243 I CB 0.798 38.922 38.000 0.205 0.000 1.314 243 I HN 0.596 nan 8.210 nan 0.000 0.445 244 I N 7.368 127.963 120.570 0.042 0.000 2.436 244 I HA 0.334 4.504 4.170 0.000 0.000 0.289 244 I C -1.222 174.846 176.117 -0.082 0.000 1.010 244 I CA -0.479 60.872 61.300 0.085 0.000 1.098 244 I CB 1.604 39.636 38.000 0.053 0.000 1.266 244 I HN 0.389 nan 8.210 nan 0.000 0.434 245 F N 4.455 124.423 119.950 0.030 0.000 2.436 245 F HA 0.448 4.975 4.527 0.000 0.000 0.340 245 F C 0.335 176.122 175.800 -0.021 0.000 1.113 245 F CA -0.448 57.517 58.000 -0.057 0.000 1.022 245 F CB 1.480 40.412 39.000 -0.114 0.000 1.128 245 F HN 0.413 nan 8.300 nan 0.000 0.466 246 E N 2.717 122.980 120.200 0.106 0.000 2.275 246 E HA 0.823 5.173 4.350 0.000 0.000 0.270 246 E C -1.806 174.793 176.600 -0.001 0.000 0.882 246 E CA -0.770 55.684 56.400 0.090 0.000 0.758 246 E CB 1.937 31.712 29.700 0.125 0.000 1.195 246 E HN 0.766 nan 8.360 nan 0.000 0.419 247 A N 3.330 126.094 122.820 -0.093 0.000 2.597 247 A HA 0.390 4.710 4.320 0.000 0.000 0.292 247 A C -1.331 176.113 177.584 -0.232 0.000 1.057 247 A CA -0.676 51.176 52.037 -0.307 0.000 0.674 247 A CB 1.270 20.147 19.000 -0.205 0.000 1.278 247 A HN 0.725 nan 8.150 nan 0.000 0.416 248 N N 0.301 118.743 118.700 -0.430 0.000 2.365 248 N HA 0.491 5.231 4.740 0.000 0.000 0.257 248 N C 0.021 175.164 175.510 -0.611 0.000 1.287 248 N CA 0.514 53.441 53.050 -0.205 0.000 0.882 248 N CB 1.005 39.382 38.487 -0.185 0.000 1.250 248 N HN 2.068 nan 8.380 nan 0.000 0.507 249 G N 0.172 108.435 108.800 -0.895 0.000 2.353 249 G HA2 0.075 4.035 3.960 0.000 0.000 0.308 249 G HA3 0.075 4.035 3.960 0.000 0.000 0.308 249 G C -0.453 173.858 174.900 -0.982 0.000 1.418 249 G CA -0.436 43.863 45.100 -1.334 0.000 0.966 249 G HN 0.058 nan 8.290 nan 0.000 0.638 250 N N -2.289 115.475 118.700 -1.560 0.000 2.857 250 N HA -0.212 4.528 4.740 0.000 0.000 0.242 250 N C 0.506 175.711 175.510 -0.508 0.000 0.983 250 N CA 1.414 53.804 53.050 -1.100 0.000 0.934 250 N CB -0.588 37.436 38.487 -0.771 0.000 1.115 250 N HN 1.021 nan 8.380 nan 0.000 0.593 251 L N 2.321 123.323 121.223 -0.368 0.000 2.319 251 L HA 0.326 4.666 4.340 0.000 0.000 0.280 251 L C 0.035 176.782 176.870 -0.205 0.000 1.099 251 L CA -0.070 54.626 54.840 -0.241 0.000 0.828 251 L CB 0.495 42.416 42.059 -0.231 0.000 1.150 251 L HN -0.018 nan 8.230 nan 0.000 0.442 252 I N 6.428 126.894 120.570 -0.173 0.000 2.276 252 I HA 0.311 4.481 4.170 0.000 0.000 0.290 252 I C 0.749 176.811 176.117 -0.092 0.000 1.109 252 I CA -0.326 60.885 61.300 -0.149 0.000 1.229 252 I CB -0.002 37.910 38.000 -0.146 0.000 1.452 252 I HN 0.767 nan 8.210 nan 0.000 0.497 253 A N 9.270 131.941 122.820 -0.248 0.000 2.425 253 A HA 0.499 4.819 4.320 0.000 0.000 0.242 253 A C -2.300 175.205 177.584 -0.130 0.000 1.077 253 A CA -0.797 51.023 52.037 -0.360 0.000 0.781 253 A CB -0.357 18.162 19.000 -0.802 0.000 1.020 253 A HN 0.396 nan 8.150 nan 0.000 0.494 254 P HA 0.270 nan 4.420 nan 0.000 0.276 254 P C 0.320 177.693 177.300 0.121 0.000 1.230 254 P CA -0.105 63.015 63.100 0.033 0.000 0.776 254 P CB 1.019 32.737 31.700 0.030 0.000 0.888 255 M N 2.707 122.339 119.600 0.052 0.000 2.971 255 M HA 0.231 4.711 4.480 0.000 0.000 0.238 255 M C -0.601 175.487 176.300 -0.353 0.000 1.582 255 M CA 0.761 56.053 55.300 -0.013 0.000 1.223 255 M CB 0.582 33.245 32.600 0.106 0.000 1.238 255 M HN 0.116 nan 8.290 nan 0.000 0.568 256 Y N 0.560 120.696 120.300 -0.273 0.000 2.446 256 Y HA 0.739 5.289 4.550 0.000 0.000 0.338 256 Y C -0.179 175.263 175.900 -0.764 0.000 1.055 256 Y CA -0.736 57.033 58.100 -0.552 0.000 1.101 256 Y CB 1.726 39.875 38.460 -0.519 0.000 1.221 256 Y HN 0.240 nan 8.280 nan 0.000 0.460 257 A N 1.943 124.129 122.820 -1.056 0.000 2.486 257 A HA 0.901 5.221 4.320 0.000 0.000 0.289 257 A C -2.047 174.785 177.584 -1.254 0.000 1.176 257 A CA -0.700 50.737 52.037 -0.999 0.000 0.757 257 A CB 1.023 19.524 19.000 -0.833 0.000 1.337 257 A HN 0.518 nan 8.150 nan 0.000 0.423 258 F N -0.095 119.642 119.950 -0.355 0.000 2.493 258 F HA 0.635 5.162 4.527 0.000 0.000 0.329 258 F C 0.593 176.460 175.800 0.111 0.000 1.126 258 F CA -0.602 57.248 58.000 -0.250 0.000 0.937 258 F CB 2.125 40.754 39.000 -0.619 0.000 1.146 258 F HN 0.643 nan 8.300 nan 0.000 0.442 259 A N 5.289 128.368 122.820 0.432 0.000 2.279 259 A HA 0.678 4.998 4.320 0.000 0.000 0.306 259 A C -0.471 177.308 177.584 0.326 0.000 1.300 259 A CA -0.477 51.770 52.037 0.350 0.000 0.925 259 A CB -0.193 18.940 19.000 0.222 0.000 1.152 259 A HN 0.798 nan 8.150 nan 0.000 0.544 260 L N 2.442 123.835 121.223 0.284 0.000 2.375 260 L HA 0.614 4.954 4.340 0.000 0.000 0.271 260 L C 0.036 176.997 176.870 0.152 0.000 1.107 260 L CA -0.741 54.256 54.840 0.262 0.000 0.806 260 L CB 0.871 43.065 42.059 0.224 0.000 1.146 260 L HN 0.618 nan 8.230 nan 0.000 0.447 261 R N 2.206 122.764 120.500 0.098 0.000 2.534 261 R HA 0.489 4.829 4.340 0.000 0.000 0.301 261 R C -0.798 175.474 176.300 -0.047 0.000 0.961 261 R CA -0.773 55.337 56.100 0.016 0.000 0.871 261 R CB 1.390 31.683 30.300 -0.011 0.000 1.170 261 R HN 0.386 nan 8.270 nan 0.000 0.446 262 R N 0.786 121.243 120.500 -0.071 0.000 2.532 262 R HA 0.770 5.110 4.340 0.000 0.000 0.272 262 R C 0.259 176.419 176.300 -0.233 0.000 1.032 262 R CA -0.693 55.316 56.100 -0.152 0.000 1.089 262 R CB 1.599 31.794 30.300 -0.174 0.000 1.098 262 R HN 0.809 nan 8.270 nan 0.000 0.526 263 G N 0.475 109.080 108.800 -0.326 0.000 2.687 263 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 263 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 263 G C -1.624 172.989 174.900 -0.478 0.000 1.420 263 G CA -0.560 44.349 45.100 -0.319 0.000 0.796 263 G HN 0.256 nan 8.290 nan 0.000 0.485 264 F N -0.878 119.066 119.950 -0.011 0.000 2.561 264 F HA 0.653 5.180 4.527 -0.000 0.000 0.321 264 F C 1.064 176.866 175.800 0.003 0.000 1.065 264 F CA 0.099 58.100 58.000 0.001 0.000 0.934 264 F CB 2.390 41.391 39.000 0.001 0.000 1.215 264 F HN 1.158 nan 8.300 nan 0.000 0.471 265 G N 0.644 109.559 108.800 0.193 0.000 2.176 265 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 265 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 265 G C 0.180 175.130 174.900 0.083 0.000 0.979 265 G CA 0.206 45.374 45.100 0.113 0.000 0.641 265 G HN 0.854 nan 8.290 nan 0.000 0.530 266 S N -0.525 115.226 115.700 0.086 0.000 2.707 266 S HA 0.894 5.364 4.470 0.000 0.000 0.276 266 S C 0.472 175.127 174.600 0.092 0.000 1.179 266 S CA 0.989 59.258 58.200 0.116 0.000 0.992 266 S CB 1.615 64.896 63.200 0.136 0.000 1.030 266 S HN 2.010 nan 8.310 nan 0.000 0.554 267 G N 0.362 109.232 108.800 0.117 0.000 2.368 267 G HA2 0.418 4.379 3.960 0.000 0.000 0.293 267 G HA3 0.418 4.379 3.960 0.000 0.000 0.293 267 G C -1.888 173.046 174.900 0.057 0.000 1.467 267 G CA -0.853 44.283 45.100 0.059 0.000 0.804 267 G HN 0.737 nan 8.290 nan 0.000 0.535 268 I N 1.310 121.880 120.570 0.001 0.000 2.336 268 I HA 0.536 4.706 4.170 0.000 0.000 0.292 268 I C 0.337 176.430 176.117 -0.040 0.000 0.991 268 I CA -0.769 60.512 61.300 -0.031 0.000 1.227 268 I CB 1.419 39.375 38.000 -0.074 0.000 1.366 268 I HN 0.595 nan 8.210 nan 0.000 0.466 269 I N 1.715 122.265 120.570 -0.033 0.000 2.892 269 I HA 0.648 4.818 4.170 0.000 0.000 0.306 269 I C -0.697 175.381 176.117 -0.066 0.000 1.078 269 I CA -0.472 60.790 61.300 -0.063 0.000 1.032 269 I CB 2.481 40.424 38.000 -0.095 0.000 1.229 269 I HN 0.280 nan 8.210 nan 0.000 0.435 270 T N 2.771 117.278 114.554 -0.078 0.000 2.779 270 T HA 0.548 4.898 4.350 0.000 0.000 0.280 270 T C -0.491 174.161 174.700 -0.079 0.000 0.987 270 T CA -0.478 61.582 62.100 -0.068 0.000 0.966 270 T CB 1.065 69.903 68.868 -0.050 0.000 0.933 270 T HN 0.704 nan 8.240 nan 0.000 0.442 271 S N 2.047 117.708 115.700 -0.065 0.000 2.537 271 S HA 0.436 4.906 4.470 0.000 0.000 0.270 271 S C -0.234 174.342 174.600 -0.041 0.000 1.142 271 S CA -0.848 57.315 58.200 -0.063 0.000 0.870 271 S CB 0.865 64.025 63.200 -0.067 0.000 1.112 271 S HN 0.740 nan 8.310 nan 0.000 0.466 272 N N 2.076 120.759 118.700 -0.030 0.000 2.214 272 N HA 0.367 5.107 4.740 0.000 0.000 0.214 272 N C 0.094 175.602 175.510 -0.003 0.000 1.132 272 N CA -0.034 53.006 53.050 -0.017 0.000 0.856 272 N CB 0.582 39.064 38.487 -0.009 0.000 1.020 272 N HN 0.589 nan 8.380 nan 0.000 0.509 273 A N -0.136 122.684 122.820 -0.001 0.000 2.287 273 A HA 0.675 4.995 4.320 0.000 0.000 0.273 273 A C 0.122 177.728 177.584 0.036 0.000 1.091 273 A CA -0.460 51.594 52.037 0.028 0.000 0.817 273 A CB 0.448 19.464 19.000 0.026 0.000 1.069 273 A HN 0.251 nan 8.150 nan 0.000 0.492 274 S N 0.174 115.921 115.700 0.078 0.000 2.565 274 S HA 0.493 4.963 4.470 0.000 0.000 0.290 274 S C -0.053 174.601 174.600 0.090 0.000 1.150 274 S CA -0.452 57.779 58.200 0.051 0.000 1.058 274 S CB 1.109 64.327 63.200 0.029 0.000 1.032 274 S HN 0.713 nan 8.310 nan 0.000 0.510 275 M N 3.759 123.344 119.600 -0.026 0.000 2.217 275 M HA 0.258 4.739 4.480 0.000 0.000 0.354 275 M C -0.678 175.545 176.300 -0.129 0.000 1.225 275 M CA 0.783 56.069 55.300 -0.023 0.000 1.137 275 M CB 0.016 32.571 32.600 -0.074 0.000 1.576 275 M HN 0.639 nan 8.290 nan 0.000 0.461 276 H N 2.084 121.156 119.070 0.004 0.000 2.946 276 H HA 0.312 4.868 4.556 0.000 0.000 0.365 276 H C -0.858 174.474 175.328 0.007 0.000 1.197 276 H CA -0.812 55.240 56.048 0.005 0.000 1.131 276 H CB 1.528 31.297 29.762 0.012 0.000 1.849 276 H HN 0.533 nan 8.280 nan 0.000 0.555 277 E N 2.156 122.433 120.200 0.127 0.000 1.852 277 E HA 0.173 4.523 4.350 0.000 0.000 0.276 277 E C -0.380 176.269 176.600 0.080 0.000 1.163 277 E CA -0.047 56.398 56.400 0.074 0.000 1.117 277 E CB -0.678 29.051 29.700 0.048 0.000 1.124 277 E HN 0.406 nan 8.360 nan 0.000 0.458 278 c N 0.705 119.354 118.600 0.082 0.000 3.080 278 c HA 0.700 5.271 4.570 0.000 0.000 0.307 278 c C -0.108 174.017 174.090 0.059 0.000 1.311 278 c CA -1.308 55.059 56.329 0.064 0.000 1.533 278 c CB 1.315 43.863 42.510 0.063 0.000 1.970 278 c HN 0.439 nan 8.230 nan 0.000 0.467 279 N N -0.222 118.506 118.700 0.047 0.000 2.272 279 N HA 0.815 5.555 4.740 0.000 0.000 0.305 279 N C -0.980 174.555 175.510 0.041 0.000 1.103 279 N CA 0.312 53.390 53.050 0.046 0.000 0.791 279 N CB 2.291 40.799 38.487 0.035 0.000 1.356 279 N HN 1.100 nan 8.380 nan 0.000 0.486 280 T N 0.352 114.932 114.554 0.045 0.000 2.802 280 T HA 0.374 4.724 4.350 0.000 0.000 0.311 280 T C -0.369 174.346 174.700 0.024 0.000 1.405 280 T CA -0.442 61.677 62.100 0.030 0.000 1.016 280 T CB 0.928 69.812 68.868 0.027 0.000 1.352 280 T HN 0.501 nan 8.240 nan 0.000 0.498 281 K N 0.207 120.613 120.400 0.010 0.000 2.360 281 K HA 0.312 4.632 4.320 0.000 0.000 0.196 281 K C 0.020 176.611 176.600 -0.016 0.000 1.049 281 K CA 0.006 56.294 56.287 0.002 0.000 1.049 281 K CB 0.620 33.121 32.500 0.001 0.000 0.881 281 K HN 0.452 nan 8.250 nan 0.000 0.542 282 c N 1.791 120.377 118.600 -0.023 0.000 2.442 282 c HA 0.400 4.971 4.570 0.000 0.000 0.335 282 c C -1.415 172.630 174.090 -0.075 0.000 1.134 282 c CA -0.557 55.743 56.329 -0.048 0.000 1.344 282 c CB 0.632 43.127 42.510 -0.025 0.000 1.956 282 c HN 0.291 nan 8.230 nan 0.000 0.438 283 Q N 3.305 123.014 119.800 -0.153 0.000 2.337 283 Q HA 0.782 5.122 4.340 0.000 0.000 0.266 283 Q C -0.011 175.841 176.000 -0.247 0.000 1.023 283 Q CA 0.058 55.733 55.803 -0.213 0.000 0.829 283 Q CB 1.942 30.449 28.738 -0.385 0.000 1.306 283 Q HN 0.904 nan 8.270 nan 0.000 0.449 284 T N 0.005 114.422 114.554 -0.229 0.000 2.907 284 T HA 0.597 4.947 4.350 0.000 0.000 0.290 284 T C -2.137 172.357 174.700 -0.344 0.000 1.066 284 T CA -2.123 59.800 62.100 -0.295 0.000 1.012 284 T CB 1.448 70.165 68.868 -0.251 0.000 1.184 284 T HN 0.417 nan 8.240 nan 0.000 0.522 285 P HA 0.134 nan 4.420 nan 0.000 0.225 285 P C 1.231 178.362 177.300 -0.281 0.000 1.148 285 P CA 0.662 63.528 63.100 -0.389 0.000 0.779 285 P CB -0.002 31.375 31.700 -0.539 0.000 0.780 286 L N -3.076 117.946 121.223 -0.336 0.000 2.298 286 L HA 0.340 4.680 4.340 0.000 0.000 0.209 286 L C 1.235 177.917 176.870 -0.313 0.000 1.084 286 L CA 0.385 55.044 54.840 -0.302 0.000 0.816 286 L CB -0.346 41.464 42.059 -0.416 0.000 0.967 286 L HN 0.039 nan 8.230 nan 0.000 0.460 287 G N -0.897 107.712 108.800 -0.319 0.000 2.316 287 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 287 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 287 G C -1.882 172.982 174.900 -0.059 0.000 1.399 287 G CA -0.194 44.859 45.100 -0.078 0.000 0.833 287 G HN 0.028 nan 8.290 nan 0.000 0.565 288 A N -0.506 122.336 122.820 0.037 0.000 2.316 288 A HA 0.815 5.135 4.320 0.000 0.000 0.284 288 A C -0.055 177.565 177.584 0.060 0.000 1.115 288 A CA -0.355 51.695 52.037 0.021 0.000 0.812 288 A CB 0.354 19.374 19.000 0.032 0.000 1.064 288 A HN 0.769 nan 8.150 nan 0.000 0.489 289 I N 1.498 122.088 120.570 0.034 0.000 2.433 289 I HA 0.273 4.443 4.170 0.000 0.000 0.292 289 I C -0.444 175.691 176.117 0.030 0.000 1.001 289 I CA -0.549 60.781 61.300 0.051 0.000 1.119 289 I CB 2.071 40.098 38.000 0.046 0.000 1.289 289 I HN 0.725 nan 8.210 nan 0.000 0.438 290 N N 4.335 123.054 118.700 0.032 0.000 2.682 290 N HA 0.424 5.164 4.740 0.000 0.000 0.252 290 N C -1.372 174.150 175.510 0.019 0.000 1.081 290 N CA -0.082 52.980 53.050 0.020 0.000 0.844 290 N CB 1.133 39.630 38.487 0.017 0.000 1.167 290 N HN 0.623 nan 8.380 nan 0.000 0.523 291 S N 1.198 116.907 115.700 0.015 0.000 2.588 291 S HA 0.524 4.994 4.470 0.000 0.000 0.269 291 S C -0.459 174.143 174.600 0.003 0.000 1.157 291 S CA -0.541 57.667 58.200 0.014 0.000 0.824 291 S CB 0.932 64.147 63.200 0.025 0.000 1.126 291 S HN 0.248 nan 8.310 nan 0.000 0.464 292 S N 1.444 117.144 115.700 -0.000 0.000 2.603 292 S HA 0.370 4.840 4.470 0.000 0.000 0.232 292 S C 0.141 174.728 174.600 -0.021 0.000 1.016 292 S CA -0.409 57.783 58.200 -0.012 0.000 0.976 292 S CB -0.203 62.991 63.200 -0.010 0.000 0.921 292 S HN 0.572 nan 8.310 nan 0.000 0.516 293 L N 3.233 124.450 121.223 -0.010 0.000 2.439 293 L HA 0.182 4.523 4.340 0.000 0.000 0.269 293 L C -0.993 175.834 176.870 -0.071 0.000 1.179 293 L CA -1.403 53.429 54.840 -0.013 0.000 0.828 293 L CB 0.131 42.208 42.059 0.031 0.000 1.106 293 L HN -0.000 nan 8.230 nan 0.000 0.467 294 P HA -0.113 nan 4.420 nan 0.000 0.221 294 P C -0.375 176.585 177.300 -0.566 0.000 1.150 294 P CA 1.397 64.238 63.100 -0.432 0.000 0.800 294 P CB 0.215 31.530 31.700 -0.640 0.000 0.787 295 Y N -0.309 119.994 120.300 0.005 0.000 2.633 295 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 295 Y C 0.364 176.274 175.900 0.017 0.000 1.045 295 Y CA -1.070 57.031 58.100 0.002 0.000 1.098 295 Y CB 1.399 39.844 38.460 -0.025 0.000 1.296 295 Y HN -0.173 nan 8.280 nan 0.000 0.494 296 Q N -0.149 119.774 119.800 0.206 0.000 2.391 296 Q HA 0.409 4.749 4.340 0.000 0.000 0.279 296 Q C -1.328 174.761 176.000 0.148 0.000 1.028 296 Q CA -0.957 54.944 55.803 0.164 0.000 0.836 296 Q CB 1.538 30.379 28.738 0.171 0.000 1.414 296 Q HN 0.572 nan 8.270 nan 0.000 0.397 297 N N 1.764 120.543 118.700 0.131 0.000 2.235 297 N HA 0.207 4.947 4.740 0.000 0.000 0.231 297 N C -0.085 175.617 175.510 0.321 0.000 1.177 297 N CA -0.160 52.947 53.050 0.094 0.000 0.874 297 N CB 0.098 38.575 38.487 -0.016 0.000 1.097 297 N HN 0.737 nan 8.380 nan 0.000 0.518 298 I N -0.555 120.207 120.570 0.320 0.000 2.162 298 I HA -0.045 4.125 4.170 0.000 0.000 0.238 298 I C 0.506 176.738 176.117 0.191 0.000 1.076 298 I CA 1.058 62.502 61.300 0.240 0.000 1.353 298 I CB -0.095 38.014 38.000 0.181 0.000 1.063 298 I HN 0.287 nan 8.210 nan 0.000 0.408 299 H N -0.456 118.593 119.070 -0.035 0.000 3.094 299 H HA 0.165 4.721 4.556 0.000 0.000 0.346 299 H C -2.261 172.585 175.328 -0.803 0.000 1.238 299 H CA -1.168 54.633 56.048 -0.411 0.000 1.209 299 H CB 2.589 32.195 29.762 -0.260 0.000 1.911 299 H HN -0.248 nan 8.280 nan 0.000 0.540 300 P HA -0.043 nan 4.420 nan 0.000 0.222 300 P C 0.315 177.537 177.300 -0.129 0.000 1.153 300 P CA 0.319 62.972 63.100 -0.745 0.000 0.798 300 P CB 0.860 32.158 31.700 -0.670 0.000 0.796 301 V N 2.052 122.068 119.914 0.170 0.000 2.488 301 V HA 0.257 4.377 4.120 0.000 0.000 0.277 301 V C 0.757 176.800 176.094 -0.085 0.000 1.046 301 V CA 0.414 62.724 62.300 0.017 0.000 0.986 301 V CB 0.435 32.222 31.823 -0.059 0.000 0.989 301 V HN 0.289 nan 8.190 nan 0.000 0.475 302 T N 3.121 117.622 114.554 -0.088 0.000 2.900 302 T HA 0.790 5.141 4.350 0.000 0.000 0.303 302 T C -1.010 173.614 174.700 -0.127 0.000 1.142 302 T CA -0.669 61.364 62.100 -0.110 0.000 1.007 302 T CB 1.810 70.647 68.868 -0.053 0.000 1.156 302 T HN 0.285 nan 8.240 nan 0.000 0.490 303 I N 1.727 122.190 120.570 -0.177 0.000 2.533 303 I HA 0.659 4.829 4.170 0.000 0.000 0.290 303 I C 0.872 176.910 176.117 -0.132 0.000 1.056 303 I CA -0.097 61.095 61.300 -0.180 0.000 1.057 303 I CB 1.504 39.292 38.000 -0.354 0.000 1.240 303 I HN 1.323 nan 8.210 nan 0.000 0.423 304 G N 5.475 114.236 108.800 -0.064 0.000 2.501 304 G HA2 -0.126 3.834 3.960 0.000 0.000 0.213 304 G HA3 -0.126 3.834 3.960 0.000 0.000 0.213 304 G C -0.758 174.129 174.900 -0.023 0.000 1.158 304 G CA -0.655 44.424 45.100 -0.035 0.000 1.079 304 G HN 0.588 nan 8.290 nan 0.000 0.586 305 E N 0.272 120.460 120.200 -0.021 0.000 2.149 305 E HA 0.541 4.891 4.350 0.000 0.000 0.255 305 E C -0.593 175.997 176.600 -0.017 0.000 0.888 305 E CA -0.486 55.904 56.400 -0.017 0.000 0.742 305 E CB 1.182 30.873 29.700 -0.015 0.000 1.164 305 E HN 0.645 nan 8.360 nan 0.000 0.422 306 c N 2.794 121.385 118.600 -0.014 0.000 2.771 306 c HA 0.598 5.168 4.570 0.000 0.000 0.333 306 c C -2.132 171.957 174.090 -0.001 0.000 1.267 306 c CA -1.571 54.755 56.329 -0.005 0.000 1.721 306 c CB 1.075 43.584 42.510 -0.002 0.000 2.222 306 c HN 0.588 nan 8.230 nan 0.000 0.485 307 P HA 0.330 nan 4.420 nan 0.000 0.276 307 P C -1.024 176.302 177.300 0.043 0.000 1.244 307 P CA -0.417 62.682 63.100 -0.001 0.000 0.801 307 P CB 0.472 32.186 31.700 0.024 0.000 1.006 308 K N 1.890 122.302 120.400 0.019 0.000 2.412 308 K HA 0.063 4.383 4.320 0.000 0.000 0.281 308 K C -1.061 175.661 176.600 0.202 0.000 1.027 308 K CA -0.042 56.305 56.287 0.100 0.000 0.989 308 K CB -0.450 32.093 32.500 0.073 0.000 0.935 308 K HN 0.336 nan 8.250 nan 0.000 0.475 309 Y N 5.188 125.538 120.300 0.082 0.000 2.319 309 Y HA 0.397 4.947 4.550 0.000 0.000 0.328 309 Y C -0.451 175.493 175.900 0.074 0.000 1.133 309 Y CA -0.165 57.979 58.100 0.073 0.000 1.265 309 Y CB 0.587 39.070 38.460 0.038 0.000 1.218 309 Y HN 0.387 nan 8.280 nan 0.000 0.508 310 V N 4.176 123.662 119.914 -0.714 0.000 3.114 310 V HA 0.563 4.683 4.120 0.000 0.000 0.308 310 V C 0.084 175.692 176.094 -0.809 0.000 1.168 310 V CA -1.272 60.680 62.300 -0.580 0.000 1.015 310 V CB 2.264 33.907 31.823 -0.299 0.000 1.050 310 V HN 0.798 nan 8.190 nan 0.000 0.433 311 R N 0.388 120.604 120.500 -0.474 0.000 2.313 311 R HA 0.230 4.570 4.340 0.000 0.000 0.199 311 R C 0.612 176.789 176.300 -0.205 0.000 0.958 311 R CA 0.197 56.110 56.100 -0.311 0.000 1.047 311 R CB 0.108 30.316 30.300 -0.155 0.000 0.955 311 R HN 0.774 nan 8.270 nan 0.000 0.481 312 S N 0.655 116.223 115.700 -0.220 0.000 2.558 312 S HA 0.088 4.558 4.470 0.000 0.000 0.288 312 S C 1.116 175.649 174.600 -0.112 0.000 1.318 312 S CA -0.080 58.023 58.200 -0.160 0.000 1.056 312 S CB 1.544 64.626 63.200 -0.196 0.000 0.853 312 S HN 0.360 nan 8.310 nan 0.000 0.505 313 A N 2.298 125.072 122.820 -0.078 0.000 2.044 313 A HA 0.255 4.575 4.320 0.000 0.000 0.213 313 A C 0.786 178.346 177.584 -0.041 0.000 1.169 313 A CA 0.595 52.604 52.037 -0.046 0.000 0.724 313 A CB 0.101 19.081 19.000 -0.034 0.000 0.840 313 A HN 0.686 nan 8.150 nan 0.000 0.463 314 K N -0.446 119.921 120.400 -0.056 0.000 2.543 314 K HA 0.623 4.943 4.320 0.000 0.000 0.255 314 K C -2.210 174.350 176.600 -0.067 0.000 0.934 314 K CA -0.510 55.749 56.287 -0.046 0.000 0.810 314 K CB 1.258 33.738 32.500 -0.032 0.000 1.315 314 K HN 0.127 nan 8.250 nan 0.000 0.433 315 L N 4.636 125.827 121.223 -0.054 0.000 2.563 315 L HA 0.427 4.767 4.340 0.000 0.000 0.259 315 L C -0.883 175.979 176.870 -0.013 0.000 1.034 315 L CA -0.517 54.283 54.840 -0.066 0.000 0.899 315 L CB 1.655 43.636 42.059 -0.131 0.000 1.159 315 L HN 0.551 nan 8.230 nan 0.000 0.456 316 R N 3.183 123.677 120.500 -0.010 0.000 2.480 316 R HA 0.648 4.988 4.340 0.000 0.000 0.306 316 R C -1.102 175.205 176.300 0.012 0.000 0.958 316 R CA -0.583 55.523 56.100 0.009 0.000 0.861 316 R CB 2.059 32.363 30.300 0.007 0.000 1.171 316 R HN 0.477 nan 8.270 nan 0.000 0.445 317 M N 5.027 124.642 119.600 0.025 0.000 2.238 317 M HA 0.262 4.742 4.480 0.000 0.000 0.350 317 M C -0.916 175.401 176.300 0.029 0.000 1.138 317 M CA -0.728 54.587 55.300 0.025 0.000 1.040 317 M CB 1.714 34.335 32.600 0.034 0.000 1.639 317 M HN 0.473 nan 8.290 nan 0.000 0.451 318 V N 5.201 125.130 119.914 0.025 0.000 2.546 318 V HA 0.393 4.513 4.120 0.000 0.000 0.284 318 V C 0.693 176.809 176.094 0.036 0.000 1.050 318 V CA 0.561 62.882 62.300 0.035 0.000 0.981 318 V CB 1.487 33.327 31.823 0.028 0.000 0.990 318 V HN 1.109 nan 8.190 nan 0.000 0.474 319 T N 2.484 117.071 114.554 0.055 0.000 3.019 319 T HA 0.366 4.716 4.350 0.000 0.000 0.247 319 T C 1.020 175.741 174.700 0.035 0.000 0.992 319 T CA 0.511 62.632 62.100 0.036 0.000 1.036 319 T CB -0.117 68.770 68.868 0.033 0.000 1.063 319 T HN 0.946 nan 8.240 nan 0.000 0.476 320 G N 2.180 111.044 108.800 0.107 0.000 2.504 320 G HA2 0.623 4.583 3.960 0.000 0.000 0.257 320 G HA3 0.623 4.583 3.960 0.000 0.000 0.257 320 G C -0.278 174.686 174.900 0.107 0.000 1.451 320 G CA -0.763 44.426 45.100 0.148 0.000 1.059 320 G HN 0.626 nan 8.290 nan 0.000 0.550 321 L N -2.490 118.818 121.223 0.141 0.000 2.298 321 L HA 0.664 5.004 4.340 0.000 0.000 0.268 321 L C 0.609 177.509 176.870 0.050 0.000 1.010 321 L CA -1.301 53.573 54.840 0.057 0.000 0.812 321 L CB 1.195 43.263 42.059 0.014 0.000 1.331 321 L HN 0.365 nan 8.230 nan 0.000 0.450 322 R N 1.418 121.910 120.500 -0.012 0.000 2.502 322 R HA -0.016 4.324 4.340 0.000 0.000 0.292 322 R C -0.445 175.876 176.300 0.035 0.000 0.998 322 R CA 0.011 56.108 56.100 -0.005 0.000 1.056 322 R CB 0.073 30.346 30.300 -0.044 0.000 0.939 322 R HN 0.645 nan 8.270 nan 0.000 0.411 323 N N 4.876 123.601 118.700 0.041 0.000 2.406 323 N HA 0.143 4.883 4.740 0.000 0.000 0.251 323 N C -1.010 174.529 175.510 0.048 0.000 1.069 323 N CA -0.171 52.907 53.050 0.047 0.000 0.947 323 N CB 0.517 39.013 38.487 0.015 0.000 1.111 323 N HN 0.514 nan 8.380 nan 0.000 0.497 324 I N 5.491 126.111 120.570 0.084 0.000 2.782 324 I HA 0.250 4.420 4.170 0.000 0.000 0.279 324 I C -1.599 174.535 176.117 0.028 0.000 1.247 324 I CA -1.591 59.753 61.300 0.074 0.000 1.062 324 I CB 1.629 39.716 38.000 0.145 0.000 1.421 324 I HN 0.398 nan 8.210 nan 0.000 0.558 325 P HA -0.166 nan 4.420 nan 0.000 0.218 325 P C 0.890 178.167 177.300 -0.037 0.000 1.146 325 P CA 0.916 63.992 63.100 -0.039 0.000 0.813 325 P CB 0.204 31.882 31.700 -0.036 0.000 0.778 326 A N -0.803 122.005 122.820 -0.020 0.000 2.519 326 A HA -0.219 4.101 4.320 0.000 0.000 0.297 326 A C 0.521 178.091 177.584 -0.025 0.000 1.472 326 A CA 0.942 52.967 52.037 -0.020 0.000 0.739 326 A CB -2.024 16.957 19.000 -0.033 0.000 1.096 326 A HN 0.421 nan 8.150 nan 0.000 0.414 327 R N 0.000 120.488 120.500 -0.020 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 327 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535