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 3f0z_1_A DATA FIRST_RESID 2 DATA SEQUENCE DFDXIEEKKD SVIVRNVENF ELKDIFDCGQ CFRWHRQENG NYIGIAFEKV DATA SEQUENCE VEVQKIGEDV VIYNINEEEF KNVWSEYFDL YRDYGEIKKE LSRDPLLKKS DATA SEQUENCE VDFGEGIRIL RQDPFEILLS FIISANNRIP XIKKCINNIS EKAGKKLEYK DATA SEQUENCE GKIYYAFPTV DKLHEFTEKD FEECTAGFRA KYLKDTVDRI YNGELNLEYI DATA SEQUENCE KSLNDNECHE ELKKFXGVGP KVADCIXLFS XQKYSAFPVD TWVKKAXXSL DATA SEQUENCE YVAPDVSLKK IRDFGREKFG SLSGFAQQYL FYYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.462 176.300 0.271 0.000 2.045 2 D CA 0.000 54.111 54.000 0.185 0.000 0.868 2 D CB 0.000 40.924 40.800 0.207 0.000 0.688 3 F N -1.313 118.659 119.950 0.035 0.000 2.719 3 F HA 0.628 5.134 4.527 -0.036 0.000 0.309 3 F C -0.896 174.915 175.800 0.019 0.000 1.138 3 F CA -1.129 56.873 58.000 0.002 0.000 0.943 3 F CB 1.165 40.161 39.000 -0.007 0.000 1.304 3 F HN -0.269 nan 8.300 nan 0.000 0.445 7 E N 2.457 122.562 120.200 -0.159 0.000 2.241 7 E HA 0.315 4.643 4.350 -0.036 0.000 0.263 7 E C -1.467 175.062 176.600 -0.117 0.000 0.882 7 E CA -0.675 55.663 56.400 -0.103 0.000 0.769 7 E CB 2.613 32.262 29.700 -0.084 0.000 1.185 7 E HN 0.582 nan 8.360 nan 0.000 0.415 8 E N 3.467 123.621 120.200 -0.076 0.000 2.289 8 E HA 0.107 4.435 4.350 -0.036 0.000 0.278 8 E C -0.523 176.050 176.600 -0.046 0.000 1.032 8 E CA -0.321 56.042 56.400 -0.061 0.000 0.854 8 E CB 0.565 30.253 29.700 -0.021 0.000 1.046 8 E HN 0.163 nan 8.360 nan 0.000 0.409 9 K N 2.905 123.276 120.400 -0.048 0.000 2.312 9 K HA 0.174 4.472 4.320 -0.036 0.000 0.236 9 K C 0.578 177.178 176.600 -0.001 0.000 1.079 9 K CA -0.782 55.489 56.287 -0.027 0.000 0.900 9 K CB 0.576 33.053 32.500 -0.038 0.000 1.297 9 K HN 0.260 nan 8.250 nan 0.000 0.498 10 K N 1.223 121.632 120.400 0.015 0.000 1.988 10 K HA -0.174 4.124 4.320 -0.036 0.000 0.221 10 K C 0.221 176.847 176.600 0.043 0.000 1.053 10 K CA 2.169 58.473 56.287 0.029 0.000 0.959 10 K CB -0.195 32.325 32.500 0.033 0.000 0.728 10 K HN 0.527 nan 8.250 nan 0.000 0.447 11 D N -0.343 120.097 120.400 0.066 0.000 2.696 11 D HA 0.171 4.790 4.640 -0.036 0.000 0.269 11 D C -0.590 175.774 176.300 0.106 0.000 1.319 11 D CA 0.144 54.200 54.000 0.094 0.000 0.826 11 D CB 0.511 41.384 40.800 0.123 0.000 1.086 11 D HN 0.308 nan 8.370 nan 0.000 0.481 12 S N -1.657 114.060 115.700 0.028 0.000 2.636 12 S HA 0.562 5.010 4.470 -0.036 0.000 0.266 12 S C -1.253 173.275 174.600 -0.120 0.000 1.147 12 S CA -0.734 57.424 58.200 -0.070 0.000 0.815 12 S CB 2.325 65.406 63.200 -0.197 0.000 1.119 12 S HN -0.145 nan 8.310 nan 0.000 0.470 13 V N 1.222 121.016 119.914 -0.200 0.000 2.638 13 V HA 0.545 4.643 4.120 -0.036 0.000 0.306 13 V C -0.976 174.928 176.094 -0.316 0.000 1.052 13 V CA -0.651 61.513 62.300 -0.227 0.000 0.885 13 V CB 1.596 33.292 31.823 -0.213 0.000 0.999 13 V HN 0.847 nan 8.190 nan 0.000 0.424 14 I N 4.931 125.322 120.570 -0.299 0.000 2.339 14 I HA 0.383 4.531 4.170 -0.036 0.000 0.290 14 I C -0.382 175.526 176.117 -0.347 0.000 0.994 14 I CA -0.797 60.320 61.300 -0.304 0.000 1.191 14 I CB 1.851 39.719 38.000 -0.218 0.000 1.343 14 I HN 0.254 nan 8.210 nan 0.000 0.458 15 V N 7.010 126.681 119.914 -0.405 0.000 2.368 15 V HA 0.287 4.386 4.120 -0.036 0.000 0.266 15 V C 0.506 176.447 176.094 -0.255 0.000 1.045 15 V CA -0.730 61.312 62.300 -0.431 0.000 0.899 15 V CB 0.378 31.872 31.823 -0.549 0.000 1.006 15 V HN 0.591 nan 8.190 nan 0.000 0.470 16 R N 3.715 124.140 120.500 -0.126 0.000 2.390 16 R HA 0.240 4.558 4.340 -0.036 0.000 0.291 16 R C 0.419 176.711 176.300 -0.013 0.000 1.070 16 R CA -0.308 55.752 56.100 -0.068 0.000 1.014 16 R CB -0.038 30.240 30.300 -0.037 0.000 1.007 16 R HN 0.881 nan 8.270 nan 0.000 0.466 17 N N -0.408 118.264 118.700 -0.047 0.000 2.642 17 N HA -0.180 4.539 4.740 -0.036 0.000 0.269 17 N C -0.629 174.880 175.510 -0.000 0.000 1.073 17 N CA 0.249 53.282 53.050 -0.027 0.000 0.748 17 N CB -0.825 37.656 38.487 -0.011 0.000 0.894 17 N HN 0.270 nan 8.380 nan 0.000 0.548 18 V N 0.119 120.001 119.914 -0.053 0.000 2.953 18 V HA 0.307 4.405 4.120 -0.036 0.000 0.304 18 V C 0.805 176.905 176.094 0.010 0.000 1.073 18 V CA -0.097 62.188 62.300 -0.026 0.000 1.064 18 V CB 1.647 33.318 31.823 -0.253 0.000 1.047 18 V HN 0.282 nan 8.190 nan 0.000 0.478 19 E N 1.378 121.621 120.200 0.073 0.000 2.256 19 E HA 0.414 4.743 4.350 -0.036 0.000 0.267 19 E C -0.578 176.072 176.600 0.083 0.000 0.892 19 E CA -0.877 55.561 56.400 0.063 0.000 0.775 19 E CB 1.314 31.048 29.700 0.056 0.000 1.207 19 E HN 0.780 nan 8.360 nan 0.000 0.420 20 N N 1.347 120.075 118.700 0.046 0.000 2.696 20 N HA -0.249 4.469 4.740 -0.036 0.000 0.256 20 N C -1.462 174.019 175.510 -0.049 0.000 1.031 20 N CA 0.470 53.520 53.050 -0.001 0.000 0.730 20 N CB -1.004 37.495 38.487 0.019 0.000 0.894 20 N HN 0.387 nan 8.380 nan 0.000 0.544 21 F N 0.614 120.451 119.950 -0.189 0.000 3.051 21 F HA 0.292 4.798 4.527 -0.036 0.000 0.363 21 F C -1.164 174.489 175.800 -0.246 0.000 1.257 21 F CA -0.688 57.155 58.000 -0.261 0.000 1.126 21 F CB 1.056 39.910 39.000 -0.243 0.000 1.476 21 F HN -0.136 nan 8.300 nan 0.000 0.576 22 E N 6.566 126.704 120.200 -0.104 0.000 2.256 22 E HA 0.289 4.618 4.350 -0.036 0.000 0.268 22 E C 0.541 176.984 176.600 -0.262 0.000 0.877 22 E CA -0.513 55.837 56.400 -0.083 0.000 0.757 22 E CB 2.476 32.114 29.700 -0.103 0.000 1.183 22 E HN 0.700 nan 8.360 nan 0.000 0.418 23 L N 1.711 122.838 121.223 -0.161 0.000 1.990 23 L HA -0.226 4.093 4.340 -0.036 0.000 0.213 23 L C 2.443 179.004 176.870 -0.514 0.000 1.072 23 L CA 1.568 56.195 54.840 -0.355 0.000 0.755 23 L CB -0.418 41.599 42.059 -0.070 0.000 0.889 23 L HN 0.494 nan 8.230 nan 0.000 0.432 24 K N 0.187 120.475 120.400 -0.187 0.000 2.057 24 K HA -0.209 4.089 4.320 -0.036 0.000 0.207 24 K C 1.678 178.196 176.600 -0.136 0.000 1.049 24 K CA 1.885 58.160 56.287 -0.020 0.000 0.931 24 K CB -0.017 32.589 32.500 0.176 0.000 0.714 24 K HN 0.259 nan 8.250 nan 0.000 0.440 25 D N 0.718 120.962 120.400 -0.261 0.000 2.144 25 D HA -0.148 4.470 4.640 -0.036 0.000 0.199 25 D C 1.934 177.825 176.300 -0.681 0.000 0.984 25 D CA 1.156 54.833 54.000 -0.538 0.000 0.834 25 D CB -0.081 40.446 40.800 -0.455 0.000 0.955 25 D HN 0.328 nan 8.370 nan 0.000 0.465 26 I N -0.344 119.781 120.570 -0.742 0.000 2.235 26 I HA -0.192 3.956 4.170 -0.036 0.000 0.241 26 I C 1.716 177.358 176.117 -0.792 0.000 1.085 26 I CA 0.761 61.511 61.300 -0.917 0.000 1.378 26 I CB -0.113 37.073 38.000 -1.358 0.000 1.076 26 I HN -0.123 nan 8.210 nan 0.000 0.415 27 F N 0.251 119.891 119.950 -0.517 0.000 2.615 27 F HA -0.030 4.475 4.527 -0.036 0.000 0.297 27 F C 1.347 177.063 175.800 -0.139 0.000 1.124 27 F CA 0.558 58.326 58.000 -0.386 0.000 1.451 27 F CB -0.341 38.354 39.000 -0.508 0.000 1.103 27 F HN 0.070 nan 8.300 nan 0.000 0.569 28 D N -1.054 119.365 120.400 0.032 0.000 2.462 28 D HA 0.093 4.711 4.640 -0.036 0.000 0.221 28 D C 1.391 177.761 176.300 0.117 0.000 1.173 28 D CA 0.327 54.414 54.000 0.146 0.000 0.831 28 D CB -0.211 40.752 40.800 0.271 0.000 1.001 28 D HN 0.350 nan 8.370 nan 0.000 0.499 29 C N -1.192 118.059 119.300 -0.082 0.000 2.625 29 C HA 0.615 5.053 4.460 -0.036 0.000 0.285 29 C C 1.723 176.695 174.990 -0.030 0.000 1.279 29 C CA 0.098 59.080 59.018 -0.060 0.000 1.698 29 C CB -0.834 26.685 27.740 -0.369 0.000 1.821 29 C HN 0.355 nan 8.230 nan 0.000 0.600 30 G N 1.491 110.247 108.800 -0.074 0.000 2.157 30 G HA2 -0.313 3.625 3.960 -0.036 0.000 0.248 30 G HA3 -0.313 3.625 3.960 -0.036 0.000 0.248 30 G C 0.739 175.459 174.900 -0.301 0.000 0.979 30 G CA 0.680 45.712 45.100 -0.114 0.000 0.650 30 G HN 0.845 nan 8.290 nan 0.000 0.529 31 Q N -0.514 118.982 119.800 -0.507 0.000 2.408 31 Q HA 0.342 4.661 4.340 -0.036 0.000 0.205 31 Q C 1.338 176.861 176.000 -0.795 0.000 0.919 31 Q CA 0.906 56.078 55.803 -1.052 0.000 0.932 31 Q CB 0.151 28.125 28.738 -1.273 0.000 1.058 31 Q HN 1.138 nan 8.270 nan 0.000 0.517 32 C N -2.563 116.390 119.300 -0.579 0.000 2.971 32 C HA 0.734 5.172 4.460 -0.036 0.000 0.310 32 C C 0.110 174.799 174.990 -0.502 0.000 1.285 32 C CA -0.937 57.843 59.018 -0.397 0.000 1.593 32 C CB 0.713 28.476 27.740 0.038 0.000 2.076 32 C HN 0.272 nan 8.230 nan 0.000 0.472 33 F N -0.808 119.186 119.950 0.073 0.000 2.778 33 F HA 0.352 4.858 4.527 -0.035 0.000 0.314 33 F C 2.148 178.005 175.800 0.095 0.000 1.073 33 F CA -0.185 57.837 58.000 0.037 0.000 1.218 33 F CB 0.024 38.971 39.000 -0.089 0.000 1.037 33 F HN 0.498 nan 8.300 nan 0.000 0.594 34 R N -0.825 119.830 120.500 0.258 0.000 2.480 34 R HA 0.125 4.443 4.340 -0.036 0.000 0.277 34 R C -1.129 175.116 176.300 -0.092 0.000 1.008 34 R CA 0.011 56.164 56.100 0.088 0.000 1.090 34 R CB -0.234 30.058 30.300 -0.014 0.000 1.234 34 R HN 0.122 nan 8.270 nan 0.000 0.549 35 W N 0.569 121.913 121.300 0.073 0.000 2.761 35 W HA 0.262 4.901 4.660 -0.035 0.000 0.340 35 W C 0.121 176.714 176.519 0.122 0.000 1.072 35 W CA -0.467 56.856 57.345 -0.037 0.000 1.215 35 W CB 1.280 30.630 29.460 -0.182 0.000 1.420 35 W HN 0.155 nan 8.180 nan 0.000 0.519 36 H N -0.955 118.276 119.070 0.269 0.000 3.094 36 H HA 0.455 4.989 4.556 -0.036 0.000 0.346 36 H C -1.203 174.048 175.328 -0.129 0.000 1.238 36 H CA -1.480 54.656 56.048 0.147 0.000 1.209 36 H CB 0.960 30.768 29.762 0.078 0.000 1.911 36 H HN 0.446 nan 8.280 nan 0.000 0.540 37 R N 2.389 122.722 120.500 -0.279 0.000 2.442 37 R HA 0.187 4.505 4.340 -0.036 0.000 0.291 37 R C -0.626 175.575 176.300 -0.165 0.000 1.069 37 R CA -0.183 55.453 56.100 -0.773 0.000 1.022 37 R CB 0.576 30.447 30.300 -0.715 0.000 0.976 37 R HN 0.795 nan 8.270 nan 0.000 0.443 38 Q N 1.729 121.415 119.800 -0.190 0.000 2.212 38 Q HA -0.000 4.318 4.340 -0.036 0.000 0.238 38 Q C 0.724 176.709 176.000 -0.025 0.000 0.955 38 Q CA -0.688 55.103 55.803 -0.021 0.000 0.906 38 Q CB 1.226 29.947 28.738 -0.028 0.000 1.215 38 Q HN 0.642 nan 8.270 nan 0.000 0.478 39 E N 1.645 121.851 120.200 0.009 0.000 2.147 39 E HA -0.261 4.068 4.350 -0.036 0.000 0.199 39 E C 0.949 177.550 176.600 0.002 0.000 1.005 39 E CA 2.037 58.440 56.400 0.005 0.000 0.810 39 E CB -0.000 29.706 29.700 0.010 0.000 0.736 39 E HN 0.719 nan 8.360 nan 0.000 0.460 40 N N -1.031 117.668 118.700 -0.001 0.000 2.461 40 N HA 0.032 4.750 4.740 -0.036 0.000 0.188 40 N C 1.299 176.820 175.510 0.019 0.000 1.134 40 N CA 1.251 54.305 53.050 0.007 0.000 0.878 40 N CB 0.250 38.737 38.487 0.002 0.000 0.972 40 N HN 0.218 nan 8.380 nan 0.000 0.456 41 G N -1.092 107.710 108.800 0.004 0.000 2.232 41 G HA2 -0.277 3.661 3.960 -0.036 0.000 0.226 41 G HA3 -0.277 3.661 3.960 -0.036 0.000 0.226 41 G C -0.249 174.691 174.900 0.067 0.000 0.996 41 G CA -0.100 45.019 45.100 0.032 0.000 0.626 41 G HN 0.445 nan 8.290 nan 0.000 0.509 42 N N 0.091 118.826 118.700 0.058 0.000 2.467 42 N HA 0.569 5.288 4.740 -0.036 0.000 0.262 42 N C -0.620 174.925 175.510 0.057 0.000 1.234 42 N CA 0.092 53.228 53.050 0.143 0.000 0.952 42 N CB 0.349 38.908 38.487 0.120 0.000 1.158 42 N HN 0.232 nan 8.380 nan 0.000 0.463 43 Y N 0.181 120.539 120.300 0.096 0.000 2.387 43 Y HA 0.542 5.070 4.550 -0.036 0.000 0.336 43 Y C 0.264 176.172 175.900 0.012 0.000 1.067 43 Y CA -0.654 57.462 58.100 0.027 0.000 1.114 43 Y CB 1.394 39.810 38.460 -0.073 0.000 1.208 43 Y HN 0.328 nan 8.280 nan 0.000 0.458 44 I N 1.983 122.503 120.570 -0.084 0.000 2.545 44 I HA 0.866 5.014 4.170 -0.036 0.000 0.292 44 I C -0.484 175.211 176.117 -0.704 0.000 1.040 44 I CA -0.205 60.888 61.300 -0.345 0.000 1.068 44 I CB 1.557 39.319 38.000 -0.395 0.000 1.251 44 I HN 0.707 nan 8.210 nan 0.000 0.424 45 G N 6.859 114.869 108.800 -1.317 0.000 2.708 45 G HA2 0.651 4.589 3.960 -0.036 0.000 0.289 45 G HA3 0.651 4.589 3.960 -0.036 0.000 0.289 45 G C -1.728 172.437 174.900 -1.225 0.000 1.416 45 G CA -0.622 43.387 45.100 -1.818 0.000 0.829 45 G HN 0.530 nan 8.290 nan 0.000 0.480 46 I N 0.735 120.797 120.570 -0.847 0.000 2.439 46 I HA 0.657 4.805 4.170 -0.036 0.000 0.285 46 I C 0.020 175.998 176.117 -0.233 0.000 1.021 46 I CA -0.674 60.372 61.300 -0.423 0.000 1.091 46 I CB 1.824 39.695 38.000 -0.214 0.000 1.242 46 I HN 0.722 nan 8.210 nan 0.000 0.439 47 A N 4.357 127.132 122.820 -0.075 0.000 2.574 47 A HA 0.767 5.066 4.320 -0.036 0.000 0.297 47 A C -0.471 177.210 177.584 0.162 0.000 1.062 47 A CA -0.524 51.522 52.037 0.014 0.000 0.686 47 A CB 0.696 19.751 19.000 0.092 0.000 1.285 47 A HN 0.616 nan 8.150 nan 0.000 0.403 48 F N 0.714 120.687 119.950 0.038 0.000 3.004 48 F HA -0.210 4.295 4.527 -0.036 0.000 0.264 48 F C 0.918 176.760 175.800 0.070 0.000 0.979 48 F CA 1.729 59.731 58.000 0.003 0.000 0.896 48 F CB -1.711 37.170 39.000 -0.197 0.000 0.813 48 F HN 0.883 nan 8.300 nan 0.000 0.804 49 E N -1.615 118.686 120.200 0.168 0.000 2.360 49 E HA -0.284 4.045 4.350 -0.036 0.000 0.238 49 E C 0.308 176.992 176.600 0.140 0.000 1.186 49 E CA 1.286 57.775 56.400 0.148 0.000 0.719 49 E CB -0.573 29.216 29.700 0.149 0.000 1.236 49 E HN 0.598 nan 8.360 nan 0.000 0.386 50 K N -0.322 120.157 120.400 0.133 0.000 2.527 50 K HA 0.448 4.747 4.320 -0.036 0.000 0.260 50 K C -1.171 175.362 176.600 -0.112 0.000 0.937 50 K CA -0.691 55.645 56.287 0.081 0.000 0.826 50 K CB 2.098 34.759 32.500 0.269 0.000 1.359 50 K HN -0.037 nan 8.250 nan 0.000 0.434 51 V N 3.907 123.662 119.914 -0.265 0.000 2.383 51 V HA 0.479 4.577 4.120 -0.036 0.000 0.275 51 V C -0.610 175.069 176.094 -0.692 0.000 1.036 51 V CA -0.667 61.292 62.300 -0.568 0.000 0.889 51 V CB 1.269 32.670 31.823 -0.703 0.000 0.985 51 V HN 0.521 nan 8.190 nan 0.000 0.459 52 V N 4.279 123.755 119.914 -0.730 0.000 2.735 52 V HA 0.529 4.628 4.120 -0.036 0.000 0.310 52 V C -0.346 175.480 176.094 -0.447 0.000 1.061 52 V CA -0.708 61.228 62.300 -0.607 0.000 0.913 52 V CB 2.190 33.654 31.823 -0.597 0.000 1.005 52 V HN 0.918 nan 8.190 nan 0.000 0.428 53 E N 1.979 122.058 120.200 -0.202 0.000 2.210 53 E HA 0.718 5.047 4.350 -0.036 0.000 0.266 53 E C -1.858 174.907 176.600 0.276 0.000 0.883 53 E CA -0.441 55.993 56.400 0.058 0.000 0.761 53 E CB 2.274 32.033 29.700 0.099 0.000 1.156 53 E HN 0.475 nan 8.360 nan 0.000 0.412 54 V N 3.971 124.085 119.914 0.333 0.000 2.604 54 V HA 0.408 4.506 4.120 -0.036 0.000 0.305 54 V C -0.584 175.680 176.094 0.283 0.000 1.043 54 V CA -0.704 61.761 62.300 0.276 0.000 0.888 54 V CB 1.733 33.745 31.823 0.315 0.000 0.995 54 V HN 0.697 nan 8.190 nan 0.000 0.429 55 Q N 3.348 123.251 119.800 0.173 0.000 2.315 55 Q HA 0.548 4.866 4.340 -0.036 0.000 0.273 55 Q C -1.398 174.620 176.000 0.030 0.000 1.053 55 Q CA -0.833 55.071 55.803 0.168 0.000 0.817 55 Q CB 2.606 31.500 28.738 0.260 0.000 1.326 55 Q HN 0.727 nan 8.270 nan 0.000 0.423 56 K N 4.483 124.906 120.400 0.040 0.000 2.235 56 K HA 0.523 4.822 4.320 -0.036 0.000 0.266 56 K C -1.219 175.371 176.600 -0.016 0.000 0.980 56 K CA -0.474 55.789 56.287 -0.040 0.000 0.849 56 K CB 0.935 33.415 32.500 -0.033 0.000 1.098 56 K HN 0.621 nan 8.250 nan 0.000 0.445 57 I N 5.077 125.617 120.570 -0.050 0.000 2.420 57 I HA 0.257 4.405 4.170 -0.036 0.000 0.282 57 I C 0.797 176.888 176.117 -0.043 0.000 1.019 57 I CA -0.394 60.889 61.300 -0.029 0.000 1.130 57 I CB 1.275 39.259 38.000 -0.027 0.000 1.262 57 I HN 1.074 nan 8.210 nan 0.000 0.454 58 G N 5.701 114.485 108.800 -0.027 0.000 2.602 58 G HA2 -0.280 3.658 3.960 -0.036 0.000 0.310 58 G HA3 -0.280 3.658 3.960 -0.036 0.000 0.310 58 G C 0.699 175.571 174.900 -0.047 0.000 1.183 58 G CA 0.213 45.295 45.100 -0.030 0.000 0.979 58 G HN 0.569 nan 8.290 nan 0.000 0.545 59 E N 2.347 122.514 120.200 -0.055 0.000 2.474 59 E HA 0.185 4.513 4.350 -0.036 0.000 0.195 59 E C 0.053 176.585 176.600 -0.112 0.000 1.039 59 E CA 0.516 56.875 56.400 -0.068 0.000 0.881 59 E CB 0.259 29.931 29.700 -0.048 0.000 0.970 59 E HN 0.591 nan 8.360 nan 0.000 0.486 60 D N 0.295 120.618 120.400 -0.130 0.000 2.272 60 D HA 0.321 4.940 4.640 -0.036 0.000 0.247 60 D C -0.196 175.949 176.300 -0.258 0.000 0.990 60 D CA -0.726 53.162 54.000 -0.188 0.000 0.931 60 D CB 2.676 43.385 40.800 -0.152 0.000 1.195 60 D HN -0.298 nan 8.370 nan 0.000 0.477 61 V N 1.340 121.031 119.914 -0.371 0.000 2.409 61 V HA 0.243 4.342 4.120 -0.036 0.000 0.291 61 V C -0.034 175.832 176.094 -0.381 0.000 1.020 61 V CA -0.801 61.232 62.300 -0.445 0.000 0.848 61 V CB 1.877 33.207 31.823 -0.821 0.000 0.990 61 V HN 0.285 nan 8.190 nan 0.000 0.430 62 V N 6.627 126.349 119.914 -0.321 0.000 2.383 62 V HA 0.466 4.564 4.120 -0.036 0.000 0.275 62 V C -0.029 175.793 176.094 -0.454 0.000 1.036 62 V CA -0.315 61.728 62.300 -0.428 0.000 0.889 62 V CB 1.505 33.021 31.823 -0.511 0.000 0.985 62 V HN 0.666 nan 8.190 nan 0.000 0.459 63 I N 5.741 126.054 120.570 -0.430 0.000 2.330 63 I HA 0.369 4.517 4.170 -0.036 0.000 0.286 63 I C -0.693 175.230 176.117 -0.324 0.000 1.025 63 I CA -0.479 60.652 61.300 -0.281 0.000 1.197 63 I CB 0.694 38.602 38.000 -0.154 0.000 1.358 63 I HN 0.492 nan 8.210 nan 0.000 0.467 64 Y N 4.786 125.037 120.300 -0.083 0.000 2.304 64 Y HA 0.151 4.679 4.550 -0.036 0.000 0.327 64 Y C 1.293 177.115 175.900 -0.129 0.000 1.209 64 Y CA -0.016 58.050 58.100 -0.056 0.000 1.299 64 Y CB 0.444 38.921 38.460 0.029 0.000 1.249 64 Y HN 0.675 nan 8.280 nan 0.000 0.519 65 N N 0.275 119.046 118.700 0.119 0.000 2.882 65 N HA -0.196 4.522 4.740 -0.036 0.000 0.249 65 N C -1.313 174.180 175.510 -0.028 0.000 1.079 65 N CA 1.082 54.154 53.050 0.036 0.000 0.800 65 N CB -1.387 37.028 38.487 -0.120 0.000 1.124 65 N HN 0.683 nan 8.380 nan 0.000 0.557 66 I N -3.431 117.121 120.570 -0.030 0.000 3.074 66 I HA 0.700 4.848 4.170 -0.036 0.000 0.310 66 I C -0.136 176.015 176.117 0.057 0.000 1.153 66 I CA -1.032 60.279 61.300 0.018 0.000 0.993 66 I CB 2.005 39.979 38.000 -0.043 0.000 1.237 66 I HN 0.110 nan 8.210 nan 0.000 0.443 67 N N 1.023 119.791 118.700 0.114 0.000 2.815 67 N HA 0.320 5.038 4.740 -0.036 0.000 0.315 67 N C 0.314 175.911 175.510 0.145 0.000 1.320 67 N CA -0.683 52.425 53.050 0.096 0.000 0.846 67 N CB 0.589 39.129 38.487 0.089 0.000 1.344 67 N HN 0.822 nan 8.380 nan 0.000 0.593 68 E N -0.690 119.578 120.200 0.114 0.000 2.077 68 E HA -0.215 4.113 4.350 -0.036 0.000 0.193 68 E C 0.878 177.613 176.600 0.225 0.000 0.989 68 E CA 1.133 57.625 56.400 0.154 0.000 0.800 68 E CB 0.061 29.819 29.700 0.098 0.000 0.746 68 E HN 0.510 nan 8.360 nan 0.000 0.452 69 E N 0.686 120.985 120.200 0.164 0.000 2.058 69 E HA -0.218 4.110 4.350 -0.036 0.000 0.194 69 E C 1.957 178.656 176.600 0.164 0.000 0.997 69 E CA 1.264 57.752 56.400 0.145 0.000 0.801 69 E CB -0.173 29.589 29.700 0.103 0.000 0.746 69 E HN 0.436 nan 8.360 nan 0.000 0.450 70 E N -0.273 120.051 120.200 0.207 0.000 2.153 70 E HA -0.158 4.170 4.350 -0.036 0.000 0.194 70 E C 1.905 178.711 176.600 0.344 0.000 0.988 70 E CA 0.628 57.179 56.400 0.253 0.000 0.811 70 E CB -0.248 29.670 29.700 0.363 0.000 0.746 70 E HN 0.172 nan 8.360 nan 0.000 0.466 71 F N 2.169 122.277 119.950 0.263 0.000 2.113 71 F HA -0.136 4.369 4.527 -0.036 0.000 0.297 71 F C 1.923 177.824 175.800 0.169 0.000 1.103 71 F CA 1.417 59.574 58.000 0.261 0.000 1.248 71 F CB 0.114 39.201 39.000 0.145 0.000 0.999 71 F HN -0.226 nan 8.300 nan 0.000 0.475 72 K N 0.010 120.530 120.400 0.201 0.000 2.057 72 K HA -0.145 4.153 4.320 -0.036 0.000 0.207 72 K C 1.647 178.241 176.600 -0.010 0.000 1.049 72 K CA 1.518 57.869 56.287 0.106 0.000 0.931 72 K CB -0.338 32.273 32.500 0.185 0.000 0.714 72 K HN 0.324 nan 8.250 nan 0.000 0.440 73 N N -0.049 118.633 118.700 -0.029 0.000 2.333 73 N HA -0.054 4.664 4.740 -0.036 0.000 0.178 73 N C 1.693 177.052 175.510 -0.252 0.000 1.018 73 N CA 0.834 53.823 53.050 -0.102 0.000 0.882 73 N CB 0.383 38.826 38.487 -0.074 0.000 0.984 73 N HN -0.013 nan 8.380 nan 0.000 0.434 74 V N -1.700 117.987 119.914 -0.378 0.000 3.029 74 V HA 0.111 4.209 4.120 -0.036 0.000 0.230 74 V C 1.332 176.943 176.094 -0.805 0.000 1.254 74 V CA 0.067 61.909 62.300 -0.764 0.000 1.276 74 V CB -0.336 30.787 31.823 -1.166 0.000 1.080 74 V HN 0.123 nan 8.190 nan 0.000 0.495 75 W N 1.697 122.892 121.300 -0.174 0.000 2.436 75 W HA -0.068 4.570 4.660 -0.037 0.000 0.284 75 W C 2.803 179.221 176.519 -0.170 0.000 1.225 75 W CA 1.349 58.652 57.345 -0.070 0.000 1.271 75 W CB -0.583 28.973 29.460 0.160 0.000 1.114 75 W HN 0.338 nan 8.180 nan 0.000 0.559 76 S N 0.071 115.435 115.700 -0.559 0.000 2.382 76 S HA -0.189 4.259 4.470 -0.036 0.000 0.228 76 S C 1.614 176.072 174.600 -0.236 0.000 1.027 76 S CA 1.313 59.072 58.200 -0.736 0.000 0.991 76 S CB -0.410 62.172 63.200 -1.030 0.000 0.823 76 S HN 0.179 nan 8.310 nan 0.000 0.469 77 E N 0.540 120.665 120.200 -0.126 0.000 2.072 77 E HA -0.027 4.302 4.350 -0.036 0.000 0.190 77 E C 1.766 178.359 176.600 -0.012 0.000 0.982 77 E CA 0.898 57.291 56.400 -0.011 0.000 0.803 77 E CB -0.626 29.049 29.700 -0.041 0.000 0.755 77 E HN 0.730 nan 8.360 nan 0.000 0.453 78 Y N 0.547 120.718 120.300 -0.216 0.000 2.114 78 Y HA -0.245 4.284 4.550 -0.036 0.000 0.282 78 Y C 1.630 177.362 175.900 -0.279 0.000 1.165 78 Y CA 1.580 59.531 58.100 -0.248 0.000 1.148 78 Y CB -0.308 37.948 38.460 -0.340 0.000 0.972 78 Y HN -0.075 nan 8.280 nan 0.000 0.504 79 F N 0.673 120.704 119.950 0.135 0.000 2.773 79 F HA 0.128 4.633 4.527 -0.036 0.000 0.304 79 F C 0.851 176.605 175.800 -0.077 0.000 1.129 79 F CA 0.621 58.608 58.000 -0.022 0.000 1.378 79 F CB -0.777 38.318 39.000 0.158 0.000 1.095 79 F HN -0.017 nan 8.300 nan 0.000 0.565 80 D N 0.413 120.866 120.400 0.087 0.000 2.701 80 D HA -0.238 4.380 4.640 -0.036 0.000 0.235 80 D C 1.052 177.450 176.300 0.164 0.000 1.155 80 D CA 0.394 54.484 54.000 0.149 0.000 0.649 80 D CB -1.114 39.822 40.800 0.228 0.000 1.050 80 D HN 0.342 nan 8.370 nan 0.000 0.425 81 L N -0.614 120.636 121.223 0.044 0.000 2.456 81 L HA -0.131 4.188 4.340 -0.036 0.000 0.224 81 L C 1.368 178.246 176.870 0.012 0.000 1.148 81 L CA 0.657 55.520 54.840 0.039 0.000 0.825 81 L CB -0.260 41.773 42.059 -0.043 0.000 0.937 81 L HN 0.272 nan 8.230 nan 0.000 0.450 82 Y N -1.090 119.375 120.300 0.276 0.000 2.466 82 Y HA 0.138 4.666 4.550 -0.036 0.000 0.272 82 Y C 1.288 177.273 175.900 0.141 0.000 1.169 82 Y CA -0.583 57.635 58.100 0.197 0.000 1.285 82 Y CB -0.084 38.465 38.460 0.148 0.000 1.078 82 Y HN 0.005 nan 8.280 nan 0.000 0.523 83 R N 1.637 122.297 120.500 0.266 0.000 2.349 83 R HA 0.176 4.495 4.340 -0.036 0.000 0.299 83 R C -1.081 175.300 176.300 0.135 0.000 1.027 83 R CA -0.501 55.684 56.100 0.140 0.000 0.958 83 R CB 0.289 30.636 30.300 0.079 0.000 1.047 83 R HN -0.082 nan 8.270 nan 0.000 0.468 84 D N 4.001 124.400 120.400 -0.001 0.000 2.422 84 D HA 0.009 4.627 4.640 -0.036 0.000 0.227 84 D C -0.080 176.162 176.300 -0.096 0.000 1.190 84 D CA 0.008 54.011 54.000 0.006 0.000 0.905 84 D CB 0.174 40.958 40.800 -0.028 0.000 1.034 84 D HN 0.552 nan 8.370 nan 0.000 0.507 85 Y N 1.881 122.122 120.300 -0.098 0.000 2.509 85 Y HA 0.100 4.628 4.550 -0.036 0.000 0.293 85 Y C 2.401 178.229 175.900 -0.121 0.000 1.133 85 Y CA 0.865 58.880 58.100 -0.142 0.000 1.283 85 Y CB 0.143 38.550 38.460 -0.088 0.000 1.001 85 Y HN 0.544 nan 8.280 nan 0.000 0.555 86 G N -0.475 108.344 108.800 0.032 0.000 2.408 86 G HA2 -0.227 3.711 3.960 -0.036 0.000 0.217 86 G HA3 -0.227 3.711 3.960 -0.036 0.000 0.217 86 G C 1.681 176.535 174.900 -0.076 0.000 1.150 86 G CA 0.778 45.868 45.100 -0.017 0.000 0.776 86 G HN 0.261 nan 8.290 nan 0.000 0.542 87 E N 0.616 120.752 120.200 -0.106 0.000 2.072 87 E HA -0.023 4.305 4.350 -0.036 0.000 0.190 87 E C 2.602 179.086 176.600 -0.194 0.000 0.982 87 E CA 0.370 56.690 56.400 -0.133 0.000 0.803 87 E CB -0.199 29.423 29.700 -0.130 0.000 0.755 87 E HN 0.490 nan 8.360 nan 0.000 0.453 88 I N 0.918 121.308 120.570 -0.300 0.000 2.163 88 I HA -0.301 3.847 4.170 -0.036 0.000 0.243 88 I C 2.508 178.467 176.117 -0.264 0.000 1.085 88 I CA 1.287 62.349 61.300 -0.397 0.000 1.347 88 I CB -0.194 37.354 38.000 -0.754 0.000 1.044 88 I HN 0.016 nan 8.210 nan 0.000 0.408 89 K N 0.591 120.855 120.400 -0.227 0.000 2.147 89 K HA -0.228 4.070 4.320 -0.036 0.000 0.205 89 K C 2.145 178.631 176.600 -0.190 0.000 1.049 89 K CA 1.162 57.293 56.287 -0.260 0.000 0.936 89 K CB -0.148 32.207 32.500 -0.243 0.000 0.722 89 K HN 0.259 nan 8.250 nan 0.000 0.446 90 K N 1.402 121.716 120.400 -0.142 0.000 2.025 90 K HA -0.217 4.081 4.320 -0.036 0.000 0.207 90 K C 2.101 178.644 176.600 -0.095 0.000 1.049 90 K CA 1.628 57.852 56.287 -0.105 0.000 0.933 90 K CB 0.053 32.501 32.500 -0.085 0.000 0.714 90 K HN -0.090 nan 8.250 nan 0.000 0.438 91 E N 1.149 121.287 120.200 -0.103 0.000 2.077 91 E HA -0.144 4.184 4.350 -0.036 0.000 0.193 91 E C 1.916 178.480 176.600 -0.061 0.000 0.989 91 E CA 1.349 57.702 56.400 -0.077 0.000 0.800 91 E CB -0.258 29.391 29.700 -0.084 0.000 0.746 91 E HN 0.394 nan 8.360 nan 0.000 0.452 92 L N 0.034 121.204 121.223 -0.089 0.000 2.201 92 L HA -0.059 4.259 4.340 -0.036 0.000 0.212 92 L C 2.116 178.948 176.870 -0.064 0.000 1.105 92 L CA 0.952 55.749 54.840 -0.071 0.000 0.775 92 L CB -0.249 41.730 42.059 -0.133 0.000 0.913 92 L HN 0.030 nan 8.230 nan 0.000 0.440 93 S N -0.321 115.327 115.700 -0.088 0.000 2.584 93 S HA -0.073 4.375 4.470 -0.036 0.000 0.240 93 S C 1.765 176.348 174.600 -0.029 0.000 0.975 93 S CA 0.615 58.773 58.200 -0.070 0.000 0.949 93 S CB -0.291 62.859 63.200 -0.083 0.000 0.761 93 S HN 0.368 nan 8.310 nan 0.000 0.536 94 R N 1.263 121.756 120.500 -0.012 0.000 2.316 94 R HA 0.062 4.380 4.340 -0.036 0.000 0.202 94 R C 0.329 176.650 176.300 0.034 0.000 1.029 94 R CA 0.495 56.598 56.100 0.005 0.000 1.018 94 R CB 0.086 30.389 30.300 0.005 0.000 0.888 94 R HN 0.288 nan 8.270 nan 0.000 0.471 95 D N 0.202 120.635 120.400 0.056 0.000 2.408 95 D HA 0.099 4.718 4.640 -0.036 0.000 0.243 95 D C -1.775 174.569 176.300 0.073 0.000 1.075 95 D CA -2.361 51.706 54.000 0.112 0.000 0.832 95 D CB 2.075 43.009 40.800 0.224 0.000 1.162 95 D HN -0.171 nan 8.370 nan 0.000 0.515 96 P HA -0.185 nan 4.420 nan 0.000 0.216 96 P C 1.614 178.925 177.300 0.019 0.000 1.153 96 P CA 0.516 63.631 63.100 0.025 0.000 0.858 96 P CB 0.532 32.243 31.700 0.019 0.000 0.789 97 L N -0.769 120.491 121.223 0.061 0.000 2.109 97 L HA -0.021 4.297 4.340 -0.036 0.000 0.207 97 L C 2.620 179.504 176.870 0.022 0.000 1.086 97 L CA 1.354 56.231 54.840 0.061 0.000 0.760 97 L CB -1.404 40.726 42.059 0.119 0.000 0.910 97 L HN -0.181 nan 8.230 nan 0.000 0.437 98 L N -0.539 120.716 121.223 0.053 0.000 2.046 98 L HA -0.212 4.106 4.340 -0.036 0.000 0.208 98 L C 2.576 179.370 176.870 -0.127 0.000 1.077 98 L CA 1.393 56.209 54.840 -0.042 0.000 0.747 98 L CB -0.685 41.347 42.059 -0.044 0.000 0.896 98 L HN 0.264 nan 8.230 nan 0.000 0.432 99 K N 1.210 121.552 120.400 -0.096 0.000 2.032 99 K HA -0.248 4.050 4.320 -0.036 0.000 0.209 99 K C 2.046 178.552 176.600 -0.158 0.000 1.048 99 K CA 1.724 57.938 56.287 -0.122 0.000 0.927 99 K CB -0.213 32.243 32.500 -0.074 0.000 0.712 99 K HN -0.122 nan 8.250 nan 0.000 0.441 100 K N 0.197 120.492 120.400 -0.176 0.000 2.097 100 K HA 0.015 4.313 4.320 -0.036 0.000 0.206 100 K C 1.971 178.249 176.600 -0.537 0.000 1.049 100 K CA 1.814 57.923 56.287 -0.297 0.000 0.933 100 K CB -0.441 31.891 32.500 -0.280 0.000 0.717 100 K HN 0.226 nan 8.250 nan 0.000 0.442 101 S N -0.224 115.200 115.700 -0.459 0.000 2.357 101 S HA -0.108 4.341 4.470 -0.036 0.000 0.221 101 S C 1.919 176.490 174.600 -0.049 0.000 1.031 101 S CA 1.185 59.201 58.200 -0.308 0.000 0.982 101 S CB -0.439 62.748 63.200 -0.022 0.000 0.853 101 S HN 0.335 nan 8.310 nan 0.000 0.458 102 V N 0.977 120.760 119.914 -0.218 0.000 2.594 102 V HA -0.135 3.964 4.120 -0.036 0.000 0.253 102 V C 1.571 177.596 176.094 -0.114 0.000 1.069 102 V CA 1.817 63.904 62.300 -0.354 0.000 1.082 102 V CB -0.799 30.663 31.823 -0.603 0.000 0.680 102 V HN 0.177 nan 8.190 nan 0.000 0.469 103 D N -0.084 120.266 120.400 -0.084 0.000 2.144 103 D HA -0.081 4.538 4.640 -0.036 0.000 0.200 103 D C 1.760 178.104 176.300 0.074 0.000 0.978 103 D CA 1.536 55.525 54.000 -0.018 0.000 0.833 103 D CB -0.217 40.566 40.800 -0.028 0.000 0.961 103 D HN 0.589 nan 8.370 nan 0.000 0.470 104 F N 1.201 121.139 119.950 -0.021 0.000 2.098 104 F HA 0.109 4.615 4.527 -0.036 0.000 0.294 104 F C 1.708 177.644 175.800 0.227 0.000 1.107 104 F CA 1.298 59.367 58.000 0.114 0.000 1.234 104 F CB -0.098 39.020 39.000 0.198 0.000 1.002 104 F HN -0.100 nan 8.300 nan 0.000 0.472 105 G N 0.226 109.196 108.800 0.283 0.000 4.198 105 G HA2 0.196 4.134 3.960 -0.036 0.000 0.282 105 G HA3 0.196 4.134 3.960 -0.036 0.000 0.282 105 G C 0.634 175.658 174.900 0.206 0.000 1.262 105 G CA 0.266 45.528 45.100 0.270 0.000 1.473 105 G HN 0.471 nan 8.290 nan 0.000 0.624 106 E N -0.339 119.902 120.200 0.069 0.000 2.338 106 E HA -0.003 4.325 4.350 -0.036 0.000 0.197 106 E C 1.862 178.476 176.600 0.024 0.000 1.007 106 E CA 1.148 57.583 56.400 0.057 0.000 0.849 106 E CB -0.072 29.630 29.700 0.002 0.000 0.774 106 E HN 0.217 nan 8.360 nan 0.000 0.506 107 G N 0.642 109.404 108.800 -0.064 0.000 3.434 107 G HA2 0.261 4.199 3.960 -0.036 0.000 0.258 107 G HA3 0.261 4.199 3.960 -0.036 0.000 0.258 107 G C 0.114 174.804 174.900 -0.351 0.000 1.128 107 G CA -0.532 44.466 45.100 -0.170 0.000 0.792 107 G HN 0.168 nan 8.290 nan 0.000 0.539 108 I N 0.928 121.313 120.570 -0.308 0.000 2.634 108 I HA 0.307 4.455 4.170 -0.036 0.000 0.284 108 I C 0.300 176.044 176.117 -0.621 0.000 1.124 108 I CA 0.057 61.048 61.300 -0.515 0.000 1.417 108 I CB 0.832 38.457 38.000 -0.625 0.000 1.396 108 I HN 0.021 nan 8.210 nan 0.000 0.571 109 R N 5.992 126.077 120.500 -0.692 0.000 2.651 109 R HA 0.504 4.822 4.340 -0.036 0.000 0.278 109 R C -1.378 174.708 176.300 -0.355 0.000 1.010 109 R CA -0.996 54.632 56.100 -0.787 0.000 0.896 109 R CB 2.286 32.032 30.300 -0.923 0.000 1.211 109 R HN 0.383 nan 8.270 nan 0.000 0.456 110 I N 4.467 125.053 120.570 0.027 0.000 2.301 110 I HA 0.193 4.341 4.170 -0.036 0.000 0.292 110 I C 0.582 176.687 176.117 -0.020 0.000 1.046 110 I CA -0.395 60.944 61.300 0.065 0.000 1.282 110 I CB 0.382 38.540 38.000 0.263 0.000 1.409 110 I HN 0.456 nan 8.210 nan 0.000 0.484 111 L N 6.943 128.032 121.223 -0.223 0.000 2.467 111 L HA 0.201 4.520 4.340 -0.036 0.000 0.270 111 L C 0.957 177.674 176.870 -0.255 0.000 1.205 111 L CA -0.225 54.365 54.840 -0.416 0.000 0.828 111 L CB 0.127 41.758 42.059 -0.714 0.000 1.101 111 L HN 0.453 nan 8.230 nan 0.000 0.479 112 R N 2.771 123.094 120.500 -0.296 0.000 2.522 112 R HA 0.234 4.552 4.340 -0.036 0.000 0.290 112 R C -0.655 175.656 176.300 0.018 0.000 1.216 112 R CA -0.326 55.733 56.100 -0.068 0.000 1.250 112 R CB 0.573 30.879 30.300 0.009 0.000 1.143 112 R HN 0.624 nan 8.270 nan 0.000 0.553 113 Q N 0.633 120.451 119.800 0.029 0.000 2.199 113 Q HA 0.101 4.419 4.340 -0.036 0.000 0.232 113 Q C -0.512 175.558 176.000 0.117 0.000 0.969 113 Q CA -0.787 55.095 55.803 0.131 0.000 0.925 113 Q CB 1.006 29.784 28.738 0.067 0.000 1.198 113 Q HN 0.279 nan 8.270 nan 0.000 0.494 114 D N 0.653 121.017 120.400 -0.061 0.000 2.401 114 D HA 0.036 4.655 4.640 -0.036 0.000 0.254 114 D C -1.848 174.450 176.300 -0.002 0.000 1.192 114 D CA -1.456 52.504 54.000 -0.068 0.000 0.885 114 D CB 1.021 41.626 40.800 -0.324 0.000 1.147 114 D HN 0.136 nan 8.370 nan 0.000 0.478 115 P HA -0.168 nan 4.420 nan 0.000 0.215 115 P C 1.132 178.474 177.300 0.071 0.000 1.157 115 P CA 0.840 63.980 63.100 0.067 0.000 0.874 115 P CB -0.031 31.726 31.700 0.095 0.000 0.790 116 F N 0.824 120.755 119.950 -0.031 0.000 2.075 116 F HA -0.176 4.328 4.527 -0.038 0.000 0.297 116 F C 2.311 178.048 175.800 -0.106 0.000 1.113 116 F CA 1.683 59.666 58.000 -0.028 0.000 1.218 116 F CB -0.816 38.212 39.000 0.046 0.000 0.984 116 F HN -0.074 nan 8.300 nan 0.000 0.472 117 E N -0.002 119.990 120.200 -0.348 0.000 2.077 117 E HA -0.209 4.119 4.350 -0.036 0.000 0.193 117 E C 2.269 178.527 176.600 -0.570 0.000 0.989 117 E CA 1.463 57.314 56.400 -0.915 0.000 0.800 117 E CB -0.135 29.045 29.700 -0.867 0.000 0.746 117 E HN 0.348 nan 8.360 nan 0.000 0.452 118 I N 1.152 121.589 120.570 -0.221 0.000 2.252 118 I HA -0.217 3.931 4.170 -0.036 0.000 0.245 118 I C 2.544 178.703 176.117 0.070 0.000 1.102 118 I CA 0.651 61.985 61.300 0.057 0.000 1.385 118 I CB -1.151 36.924 38.000 0.124 0.000 1.064 118 I HN 0.297 nan 8.210 nan 0.000 0.414 119 L N 0.789 121.949 121.223 -0.105 0.000 1.971 119 L HA -0.225 4.093 4.340 -0.036 0.000 0.215 119 L C 2.306 179.059 176.870 -0.195 0.000 1.072 119 L CA 2.009 56.745 54.840 -0.173 0.000 0.758 119 L CB -0.835 41.042 42.059 -0.304 0.000 0.889 119 L HN 0.061 nan 8.230 nan 0.000 0.433 120 L N -0.631 120.398 121.223 -0.323 0.000 2.056 120 L HA -0.125 4.193 4.340 -0.036 0.000 0.207 120 L C 2.625 179.390 176.870 -0.175 0.000 1.078 120 L CA 1.830 56.512 54.840 -0.263 0.000 0.749 120 L CB -1.296 40.604 42.059 -0.265 0.000 0.901 120 L HN 0.279 nan 8.230 nan 0.000 0.433 121 S N -0.885 114.699 115.700 -0.194 0.000 2.370 121 S HA -0.154 4.295 4.470 -0.036 0.000 0.226 121 S C 1.812 176.245 174.600 -0.278 0.000 1.033 121 S CA 1.388 59.449 58.200 -0.232 0.000 1.011 121 S CB -0.446 62.669 63.200 -0.141 0.000 0.852 121 S HN 0.309 nan 8.310 nan 0.000 0.457 122 F N 0.860 120.820 119.950 0.018 0.000 2.558 122 F HA 0.239 4.744 4.527 -0.036 0.000 0.298 122 F C 1.829 177.630 175.800 0.002 0.000 1.119 122 F CA 0.160 58.208 58.000 0.080 0.000 1.451 122 F CB -0.323 38.763 39.000 0.144 0.000 1.091 122 F HN 0.151 nan 8.300 nan 0.000 0.563 123 I N -0.344 120.262 120.570 0.060 0.000 2.286 123 I HA -0.271 3.877 4.170 -0.036 0.000 0.245 123 I C 2.177 178.280 176.117 -0.023 0.000 1.104 123 I CA 1.259 62.576 61.300 0.028 0.000 1.397 123 I CB -0.275 37.708 38.000 -0.028 0.000 1.072 123 I HN 0.060 nan 8.210 nan 0.000 0.417 124 I N 0.510 121.002 120.570 -0.130 0.000 2.361 124 I HA -0.274 3.874 4.170 -0.036 0.000 0.251 124 I C 2.651 178.631 176.117 -0.228 0.000 1.133 124 I CA 1.538 62.712 61.300 -0.211 0.000 1.413 124 I CB -0.297 37.543 38.000 -0.267 0.000 1.073 124 I HN 0.303 nan 8.210 nan 0.000 0.424 125 S N 1.291 116.849 115.700 -0.237 0.000 2.447 125 S HA 0.073 4.521 4.470 -0.036 0.000 0.233 125 S C 1.353 175.957 174.600 0.007 0.000 1.006 125 S CA 0.178 58.266 58.200 -0.187 0.000 0.957 125 S CB -0.504 62.601 63.200 -0.158 0.000 0.773 125 S HN 0.281 nan 8.310 nan 0.000 0.507 126 A N 2.381 125.243 122.820 0.071 0.000 2.561 126 A HA 0.245 4.544 4.320 -0.036 0.000 0.251 126 A C 0.841 178.535 177.584 0.182 0.000 1.062 126 A CA 0.452 52.584 52.037 0.158 0.000 0.761 126 A CB -1.130 18.002 19.000 0.219 0.000 0.986 126 A HN 0.739 nan 8.150 nan 0.000 0.510 127 N N 0.755 119.561 118.700 0.176 0.000 2.707 127 N HA -0.194 4.524 4.740 -0.036 0.000 0.253 127 N C -0.568 175.027 175.510 0.141 0.000 0.998 127 N CA 1.417 54.570 53.050 0.171 0.000 0.751 127 N CB -1.055 37.568 38.487 0.227 0.000 0.920 127 N HN 0.836 nan 8.380 nan 0.000 0.539 128 N N -0.041 118.703 118.700 0.073 0.000 2.405 128 N HA 0.506 5.225 4.740 -0.036 0.000 0.285 128 N C -0.940 174.572 175.510 0.004 0.000 1.262 128 N CA -0.541 52.518 53.050 0.015 0.000 0.773 128 N CB 1.151 39.599 38.487 -0.066 0.000 1.490 128 N HN 0.216 nan 8.380 nan 0.000 0.486 129 R N 1.219 121.711 120.500 -0.013 0.000 2.474 129 R HA 0.467 4.785 4.340 -0.036 0.000 0.295 129 R C 1.432 177.718 176.300 -0.024 0.000 0.980 129 R CA -0.593 55.505 56.100 -0.003 0.000 0.934 129 R CB 1.469 31.770 30.300 0.002 0.000 1.101 129 R HN 0.584 nan 8.270 nan 0.000 0.469 130 I N 2.207 122.790 120.570 0.020 0.000 2.145 130 I HA -0.218 3.931 4.170 -0.036 0.000 0.244 130 I C -1.161 174.959 176.117 0.006 0.000 1.075 130 I CA 1.186 62.516 61.300 0.049 0.000 1.332 130 I CB -1.033 37.045 38.000 0.129 0.000 1.033 130 I HN 0.409 nan 8.210 nan 0.000 0.410 134 K N 2.095 122.409 120.400 -0.143 0.000 2.026 134 K HA -0.187 4.111 4.320 -0.036 0.000 0.208 134 K C 1.922 178.510 176.600 -0.019 0.000 1.048 134 K CA 1.830 58.099 56.287 -0.031 0.000 0.929 134 K CB -0.078 32.444 32.500 0.038 0.000 0.713 134 K HN 0.207 nan 8.250 nan 0.000 0.439 135 K N 1.091 121.471 120.400 -0.033 0.000 2.032 135 K HA -0.224 4.074 4.320 -0.036 0.000 0.209 135 K C 2.345 178.932 176.600 -0.022 0.000 1.048 135 K CA 1.805 58.079 56.287 -0.022 0.000 0.927 135 K CB -0.380 32.102 32.500 -0.031 0.000 0.712 135 K HN 0.237 nan 8.250 nan 0.000 0.441 136 C N 0.933 120.205 119.300 -0.047 0.000 2.432 136 C HA -0.057 4.382 4.460 -0.036 0.000 0.277 136 C C 2.581 177.574 174.990 0.006 0.000 1.249 136 C CA 0.640 59.640 59.018 -0.030 0.000 1.725 136 C CB -0.907 26.790 27.740 -0.071 0.000 2.028 136 C HN 0.560 nan 8.230 nan 0.000 0.477 137 I N 1.071 121.643 120.570 0.003 0.000 2.226 137 I HA -0.213 3.935 4.170 -0.036 0.000 0.245 137 I C 2.311 178.485 176.117 0.094 0.000 1.100 137 I CA 2.124 63.482 61.300 0.097 0.000 1.374 137 I CB -0.760 37.301 38.000 0.103 0.000 1.057 137 I HN 0.526 nan 8.210 nan 0.000 0.413 138 N N 0.712 119.452 118.700 0.067 0.000 2.084 138 N HA -0.173 4.545 4.740 -0.036 0.000 0.190 138 N C 1.629 177.147 175.510 0.014 0.000 1.030 138 N CA 1.100 54.192 53.050 0.070 0.000 0.849 138 N CB -0.081 38.447 38.487 0.069 0.000 1.012 138 N HN 0.317 nan 8.380 nan 0.000 0.423 139 N N 1.338 120.036 118.700 -0.003 0.000 2.069 139 N HA -0.110 4.609 4.740 -0.036 0.000 0.191 139 N C 1.780 177.272 175.510 -0.030 0.000 1.031 139 N CA 0.893 53.925 53.050 -0.031 0.000 0.852 139 N CB -0.370 38.107 38.487 -0.016 0.000 1.018 139 N HN 0.286 nan 8.380 nan 0.000 0.423 140 I N 0.766 121.340 120.570 0.007 0.000 2.208 140 I HA -0.240 3.908 4.170 -0.036 0.000 0.245 140 I C 2.000 178.050 176.117 -0.111 0.000 1.097 140 I CA 0.933 62.234 61.300 0.000 0.000 1.363 140 I CB -0.168 37.797 38.000 -0.060 0.000 1.051 140 I HN 0.051 nan 8.210 nan 0.000 0.413 141 S N -0.002 115.623 115.700 -0.125 0.000 2.368 141 S HA -0.224 4.224 4.470 -0.036 0.000 0.224 141 S C 1.909 176.402 174.600 -0.178 0.000 1.029 141 S CA 1.389 59.527 58.200 -0.103 0.000 0.988 141 S CB -0.273 62.963 63.200 0.061 0.000 0.838 141 S HN 0.502 nan 8.310 nan 0.000 0.462 142 E N 1.444 121.432 120.200 -0.353 0.000 2.153 142 E HA -0.174 4.154 4.350 -0.036 0.000 0.194 142 E C 2.017 178.253 176.600 -0.608 0.000 0.988 142 E CA 1.080 56.894 56.400 -0.977 0.000 0.811 142 E CB -0.041 29.260 29.700 -0.666 0.000 0.746 142 E HN 0.406 nan 8.360 nan 0.000 0.466 143 K N -0.712 119.533 120.400 -0.258 0.000 2.062 143 K HA -0.016 4.282 4.320 -0.036 0.000 0.205 143 K C 1.269 177.852 176.600 -0.030 0.000 1.051 143 K CA 1.255 57.467 56.287 -0.125 0.000 0.941 143 K CB 0.083 32.564 32.500 -0.033 0.000 0.719 143 K HN 0.160 nan 8.250 nan 0.000 0.440 144 A N -0.048 122.781 122.820 0.014 0.000 2.628 144 A HA 0.327 4.626 4.320 -0.036 0.000 0.267 144 A C 0.371 177.956 177.584 0.002 0.000 1.159 144 A CA -0.069 51.993 52.037 0.042 0.000 0.972 144 A CB 0.755 19.824 19.000 0.116 0.000 1.211 144 A HN 0.300 nan 8.150 nan 0.000 0.576 145 G N -0.013 108.786 108.800 -0.001 0.000 2.451 145 G HA2 0.434 4.372 3.960 -0.036 0.000 0.303 145 G HA3 0.434 4.372 3.960 -0.036 0.000 0.303 145 G C -0.175 174.840 174.900 0.191 0.000 1.166 145 G CA -0.586 44.562 45.100 0.079 0.000 0.884 145 G HN 0.347 nan 8.290 nan 0.000 0.514 146 K N 0.583 121.085 120.400 0.170 0.000 2.412 146 K HA 0.088 4.386 4.320 -0.036 0.000 0.281 146 K C 0.337 177.050 176.600 0.188 0.000 1.027 146 K CA -0.233 56.150 56.287 0.160 0.000 0.989 146 K CB 0.432 33.003 32.500 0.118 0.000 0.935 146 K HN 0.417 nan 8.250 nan 0.000 0.475 147 K N 5.531 126.025 120.400 0.156 0.000 2.339 147 K HA 0.153 4.452 4.320 -0.036 0.000 0.286 147 K C -0.858 175.711 176.600 -0.052 0.000 1.050 147 K CA -0.271 56.009 56.287 -0.011 0.000 0.956 147 K CB 0.396 32.919 32.500 0.037 0.000 0.990 147 K HN 0.511 nan 8.250 nan 0.000 0.475 148 L N 3.663 124.812 121.223 -0.123 0.000 2.341 148 L HA 0.474 4.793 4.340 -0.036 0.000 0.267 148 L C -0.538 176.340 176.870 0.014 0.000 1.009 148 L CA -0.950 53.886 54.840 -0.007 0.000 0.819 148 L CB 2.033 44.120 42.059 0.047 0.000 1.323 148 L HN 0.721 nan 8.230 nan 0.000 0.425 149 E N 1.212 121.463 120.200 0.086 0.000 2.256 149 E HA 0.494 4.822 4.350 -0.036 0.000 0.268 149 E C -1.845 174.899 176.600 0.240 0.000 0.877 149 E CA -0.813 55.657 56.400 0.116 0.000 0.757 149 E CB 2.556 32.276 29.700 0.034 0.000 1.183 149 E HN 0.457 nan 8.360 nan 0.000 0.418 150 Y N 2.311 122.708 120.300 0.162 0.000 2.396 150 Y HA 0.253 4.781 4.550 -0.037 0.000 0.332 150 Y C -0.552 175.416 175.900 0.114 0.000 1.034 150 Y CA -1.250 56.920 58.100 0.117 0.000 1.057 150 Y CB 1.586 40.081 38.460 0.058 0.000 1.220 150 Y HN 0.738 nan 8.280 nan 0.000 0.440 151 K N 4.748 124.831 120.400 -0.527 0.000 3.078 151 K HA -0.254 4.044 4.320 -0.036 0.000 0.261 151 K C 0.948 177.434 176.600 -0.190 0.000 0.947 151 K CA 1.172 57.193 56.287 -0.443 0.000 0.702 151 K CB -1.563 30.551 32.500 -0.643 0.000 1.318 151 K HN 1.398 nan 8.250 nan 0.000 0.473 152 G N -0.523 108.210 108.800 -0.111 0.000 2.234 152 G HA2 -0.355 3.583 3.960 -0.036 0.000 0.260 152 G HA3 -0.355 3.583 3.960 -0.036 0.000 0.260 152 G C 0.036 174.889 174.900 -0.079 0.000 0.987 152 G CA 0.918 45.971 45.100 -0.079 0.000 0.625 152 G HN 0.376 nan 8.290 nan 0.000 0.532 153 K N -0.098 120.259 120.400 -0.071 0.000 2.118 153 K HA 0.718 5.016 4.320 -0.036 0.000 0.254 153 K C 0.090 176.505 176.600 -0.309 0.000 0.961 153 K CA -0.872 55.299 56.287 -0.194 0.000 0.876 153 K CB 1.693 34.051 32.500 -0.238 0.000 1.077 153 K HN 0.186 nan 8.250 nan 0.000 0.440 154 I N 2.633 122.926 120.570 -0.461 0.000 2.353 154 I HA 0.265 4.413 4.170 -0.036 0.000 0.293 154 I C -0.820 174.837 176.117 -0.766 0.000 0.992 154 I CA -0.557 60.458 61.300 -0.475 0.000 1.268 154 I CB 0.449 38.245 38.000 -0.341 0.000 1.387 154 I HN 0.441 nan 8.210 nan 0.000 0.478 155 Y N 4.675 124.772 120.300 -0.338 0.000 2.605 155 Y HA 0.548 5.076 4.550 -0.036 0.000 0.343 155 Y C -1.035 174.561 175.900 -0.507 0.000 1.036 155 Y CA -0.867 57.069 58.100 -0.273 0.000 1.065 155 Y CB 1.714 40.102 38.460 -0.121 0.000 1.288 155 Y HN 0.269 nan 8.280 nan 0.000 0.481 156 Y N 0.434 120.843 120.300 0.181 0.000 2.338 156 Y HA 0.672 5.202 4.550 -0.033 0.000 0.333 156 Y C 0.211 176.174 175.900 0.104 0.000 0.968 156 Y CA -1.336 56.829 58.100 0.108 0.000 1.123 156 Y CB 1.518 40.016 38.460 0.064 0.000 1.165 156 Y HN 0.735 nan 8.280 nan 0.000 0.452 157 A N 2.969 125.921 122.820 0.221 0.000 2.386 157 A HA 0.311 4.609 4.320 -0.036 0.000 0.246 157 A C -0.645 177.068 177.584 0.215 0.000 1.089 157 A CA -0.271 51.878 52.037 0.186 0.000 0.790 157 A CB 0.137 19.230 19.000 0.155 0.000 1.042 157 A HN 0.670 nan 8.150 nan 0.000 0.497 158 F N 1.301 121.297 119.950 0.076 0.000 2.529 158 F HA 0.400 4.908 4.527 -0.032 0.000 0.365 158 F C -1.827 174.037 175.800 0.106 0.000 1.102 158 F CA -1.553 56.490 58.000 0.071 0.000 1.271 158 F CB 0.473 39.496 39.000 0.037 0.000 1.120 158 F HN 0.297 nan 8.300 nan 0.000 0.579 159 P HA 0.116 nan 4.420 nan 0.000 0.269 159 P C -0.791 176.572 177.300 0.106 0.000 1.215 159 P CA -0.279 62.733 63.100 -0.147 0.000 0.780 159 P CB 0.394 31.905 31.700 -0.316 0.000 0.898 160 T N -2.058 112.553 114.554 0.095 0.000 2.849 160 T HA 0.088 4.416 4.350 -0.036 0.000 0.284 160 T C 1.139 175.859 174.700 0.033 0.000 1.004 160 T CA -0.590 61.552 62.100 0.071 0.000 1.021 160 T CB 0.566 69.454 68.868 0.032 0.000 1.013 160 T HN 0.135 nan 8.240 nan 0.000 0.527 161 V N 1.038 120.817 119.914 -0.225 0.000 2.626 161 V HA -0.124 3.974 4.120 -0.036 0.000 0.252 161 V C 1.784 177.968 176.094 0.150 0.000 1.067 161 V CA 2.255 64.474 62.300 -0.134 0.000 1.081 161 V CB -1.157 30.415 31.823 -0.417 0.000 0.686 161 V HN 0.933 nan 8.190 nan 0.000 0.468 162 D N -0.144 120.341 120.400 0.141 0.000 2.104 162 D HA -0.166 4.452 4.640 -0.036 0.000 0.194 162 D C 2.257 178.669 176.300 0.187 0.000 0.994 162 D CA 1.316 55.473 54.000 0.262 0.000 0.830 162 D CB -0.225 40.677 40.800 0.170 0.000 0.959 162 D HN 0.331 nan 8.370 nan 0.000 0.452 163 K N 0.290 120.757 120.400 0.111 0.000 2.025 163 K HA 0.001 4.300 4.320 -0.036 0.000 0.207 163 K C 2.315 178.943 176.600 0.047 0.000 1.049 163 K CA 0.464 56.801 56.287 0.083 0.000 0.933 163 K CB -0.595 31.934 32.500 0.048 0.000 0.714 163 K HN 0.260 nan 8.250 nan 0.000 0.438 164 L N 0.305 121.498 121.223 -0.051 0.000 2.191 164 L HA -0.189 4.129 4.340 -0.036 0.000 0.212 164 L C 2.500 179.393 176.870 0.038 0.000 1.103 164 L CA 1.082 55.778 54.840 -0.239 0.000 0.769 164 L CB -0.556 41.467 42.059 -0.059 0.000 0.908 164 L HN 0.273 nan 8.230 nan 0.000 0.438 165 H N 0.495 119.570 119.070 0.009 0.000 2.489 165 H HA -0.145 4.392 4.556 -0.031 0.000 0.293 165 H C 1.965 177.261 175.328 -0.053 0.000 1.066 165 H CA 1.264 57.263 56.048 -0.082 0.000 1.305 165 H CB 0.212 29.690 29.762 -0.473 0.000 1.386 165 H HN 0.212 nan 8.280 nan 0.000 0.551 166 E N -0.248 119.928 120.200 -0.040 0.000 2.427 166 E HA -0.047 4.282 4.350 -0.036 0.000 0.196 166 E C -0.145 176.466 176.600 0.019 0.000 1.028 166 E CA 0.025 56.388 56.400 -0.062 0.000 0.864 166 E CB -0.213 29.503 29.700 0.026 0.000 0.813 166 E HN 0.320 nan 8.360 nan 0.000 0.514 167 F N 1.935 121.740 119.950 -0.241 0.000 2.471 167 F HA 0.041 4.552 4.527 -0.025 0.000 0.353 167 F C 1.546 177.196 175.800 -0.249 0.000 1.113 167 F CA -0.433 57.343 58.000 -0.372 0.000 1.262 167 F CB 0.445 38.961 39.000 -0.807 0.000 1.146 167 F HN -0.252 nan 8.300 nan 0.000 0.578 168 T N -1.155 113.331 114.554 -0.114 0.000 2.912 168 T HA 0.243 4.571 4.350 -0.036 0.000 0.280 168 T C 1.049 175.797 174.700 0.080 0.000 0.989 168 T CA -0.666 61.421 62.100 -0.023 0.000 0.995 168 T CB 1.278 70.102 68.868 -0.073 0.000 1.077 168 T HN 0.727 nan 8.240 nan 0.000 0.531 169 E N 0.303 120.590 120.200 0.145 0.000 2.118 169 E HA -0.225 4.104 4.350 -0.036 0.000 0.195 169 E C 1.996 178.680 176.600 0.139 0.000 0.992 169 E CA 1.249 57.781 56.400 0.220 0.000 0.804 169 E CB -0.086 29.689 29.700 0.125 0.000 0.741 169 E HN 0.732 nan 8.360 nan 0.000 0.458 170 K N 0.267 120.686 120.400 0.032 0.000 2.097 170 K HA -0.184 4.114 4.320 -0.036 0.000 0.206 170 K C 1.565 178.123 176.600 -0.069 0.000 1.049 170 K CA 1.751 58.027 56.287 -0.018 0.000 0.933 170 K CB 0.037 32.507 32.500 -0.049 0.000 0.717 170 K HN 0.114 nan 8.250 nan 0.000 0.442 171 D N 0.114 120.415 120.400 -0.165 0.000 2.117 171 D HA -0.158 4.460 4.640 -0.036 0.000 0.197 171 D C 1.741 177.916 176.300 -0.209 0.000 0.987 171 D CA 1.131 54.926 54.000 -0.343 0.000 0.829 171 D CB -0.258 40.105 40.800 -0.728 0.000 0.961 171 D HN 0.189 nan 8.370 nan 0.000 0.460 172 F N 1.278 121.267 119.950 0.065 0.000 2.146 172 F HA -0.054 4.456 4.527 -0.028 0.000 0.298 172 F C 2.498 178.290 175.800 -0.015 0.000 1.096 172 F CA 0.744 58.792 58.000 0.079 0.000 1.275 172 F CB -0.483 38.555 39.000 0.063 0.000 1.008 172 F HN -0.047 nan 8.300 nan 0.000 0.480 173 E N 0.318 120.601 120.200 0.139 0.000 2.085 173 E HA -0.233 4.095 4.350 -0.036 0.000 0.194 173 E C 1.923 178.525 176.600 0.003 0.000 0.994 173 E CA 1.581 58.005 56.400 0.039 0.000 0.801 173 E CB -0.081 29.629 29.700 0.016 0.000 0.743 173 E HN 0.489 nan 8.360 nan 0.000 0.453 174 E N -0.720 119.466 120.200 -0.023 0.000 2.274 174 E HA -0.125 4.204 4.350 -0.036 0.000 0.194 174 E C 1.739 178.314 176.600 -0.042 0.000 0.996 174 E CA 0.510 56.879 56.400 -0.052 0.000 0.840 174 E CB 0.072 29.714 29.700 -0.097 0.000 0.772 174 E HN 0.317 nan 8.360 nan 0.000 0.491 175 C N 0.207 119.503 119.300 -0.007 0.000 2.576 175 C HA 0.075 4.513 4.460 -0.036 0.000 0.267 175 C C 1.221 176.217 174.990 0.010 0.000 1.364 175 C CA 0.401 59.429 59.018 0.016 0.000 1.723 175 C CB -0.781 27.018 27.740 0.099 0.000 1.778 175 C HN 0.466 nan 8.230 nan 0.000 0.572 176 T N -0.652 113.900 114.554 -0.003 0.000 4.694 176 T HA -0.194 4.134 4.350 -0.036 0.000 0.310 176 T C 0.683 175.344 174.700 -0.065 0.000 1.051 176 T CA 0.737 62.817 62.100 -0.032 0.000 2.243 176 T CB -1.471 67.374 68.868 -0.038 0.000 1.862 176 T HN 0.643 nan 8.240 nan 0.000 0.998 177 A N 0.096 122.881 122.820 -0.058 0.000 2.169 177 A HA 0.559 4.857 4.320 -0.036 0.000 0.212 177 A C 2.241 179.659 177.584 -0.276 0.000 1.153 177 A CA 1.365 53.312 52.037 -0.151 0.000 0.756 177 A CB -0.889 18.049 19.000 -0.103 0.000 0.813 177 A HN 2.230 nan 8.150 nan 0.000 0.471 178 G N 0.082 108.775 108.800 -0.180 0.000 2.574 178 G HA2 -0.398 3.540 3.960 -0.036 0.000 0.286 178 G HA3 -0.398 3.540 3.960 -0.036 0.000 0.286 178 G C 0.662 175.428 174.900 -0.223 0.000 1.212 178 G CA 0.897 45.892 45.100 -0.176 0.000 0.979 178 G HN 1.320 nan 8.290 nan 0.000 0.557 179 F N 1.107 120.979 119.950 -0.130 0.000 2.641 179 F HA 0.234 4.739 4.527 -0.036 0.000 0.298 179 F C 2.384 177.902 175.800 -0.470 0.000 1.146 179 F CA 1.475 59.344 58.000 -0.219 0.000 1.464 179 F CB -0.352 38.555 39.000 -0.156 0.000 1.101 179 F HN 0.305 nan 8.300 nan 0.000 0.585 180 R N 0.708 120.642 120.500 -0.942 0.000 2.299 180 R HA 0.257 4.575 4.340 -0.036 0.000 0.197 180 R C 2.355 178.354 176.300 -0.502 0.000 0.971 180 R CA 0.518 56.119 56.100 -0.831 0.000 1.030 180 R CB -0.389 29.542 30.300 -0.615 0.000 0.932 180 R HN 0.413 nan 8.270 nan 0.000 0.477 181 A N 2.113 124.730 122.820 -0.338 0.000 1.917 181 A HA -0.257 4.042 4.320 -0.036 0.000 0.219 181 A C 2.095 179.603 177.584 -0.127 0.000 1.182 181 A CA 1.642 53.593 52.037 -0.142 0.000 0.633 181 A CB -0.325 18.681 19.000 0.010 0.000 0.819 181 A HN 0.242 nan 8.150 nan 0.000 0.448 182 K N -1.714 118.594 120.400 -0.153 0.000 2.097 182 K HA -0.167 4.131 4.320 -0.036 0.000 0.205 182 K C 1.797 178.443 176.600 0.077 0.000 1.050 182 K CA 1.523 57.796 56.287 -0.023 0.000 0.938 182 K CB -0.305 32.193 32.500 -0.003 0.000 0.718 182 K HN 0.505 nan 8.250 nan 0.000 0.442 183 Y N 1.127 121.408 120.300 -0.031 0.000 2.181 183 Y HA -0.157 4.371 4.550 -0.035 0.000 0.288 183 Y C 2.067 177.891 175.900 -0.128 0.000 1.146 183 Y CA 0.690 58.767 58.100 -0.038 0.000 1.164 183 Y CB -0.826 37.616 38.460 -0.030 0.000 0.982 183 Y HN 0.000 nan 8.280 nan 0.000 0.515 184 L N -0.232 120.898 121.223 -0.155 0.000 2.017 184 L HA -0.222 4.096 4.340 -0.036 0.000 0.208 184 L C 2.537 179.141 176.870 -0.442 0.000 1.073 184 L CA 1.700 56.246 54.840 -0.490 0.000 0.745 184 L CB -0.519 40.892 42.059 -1.081 0.000 0.894 184 L HN 0.092 nan 8.230 nan 0.000 0.432 185 K N 0.791 121.021 120.400 -0.284 0.000 2.002 185 K HA -0.249 4.049 4.320 -0.036 0.000 0.209 185 K C 1.679 178.363 176.600 0.141 0.000 1.048 185 K CA 2.152 58.507 56.287 0.112 0.000 0.930 185 K CB -0.514 32.133 32.500 0.246 0.000 0.714 185 K HN 0.224 nan 8.250 nan 0.000 0.438 186 D N -1.193 119.283 120.400 0.127 0.000 2.104 186 D HA -0.136 4.482 4.640 -0.036 0.000 0.194 186 D C 1.405 177.825 176.300 0.200 0.000 0.994 186 D CA 1.979 56.078 54.000 0.165 0.000 0.830 186 D CB -0.167 40.734 40.800 0.168 0.000 0.959 186 D HN 0.323 nan 8.370 nan 0.000 0.452 187 T N -0.771 113.889 114.554 0.176 0.000 2.746 187 T HA -0.124 4.205 4.350 -0.036 0.000 0.267 187 T C 2.036 176.878 174.700 0.237 0.000 1.039 187 T CA 1.062 63.294 62.100 0.220 0.000 1.142 187 T CB -0.365 68.520 68.868 0.028 0.000 0.866 187 T HN -0.006 nan 8.240 nan 0.000 0.444 188 V N 1.935 121.967 119.914 0.198 0.000 2.343 188 V HA -0.180 3.919 4.120 -0.036 0.000 0.247 188 V C 2.313 178.620 176.094 0.354 0.000 1.051 188 V CA 1.807 64.298 62.300 0.318 0.000 1.036 188 V CB -0.563 31.453 31.823 0.321 0.000 0.654 188 V HN 0.417 nan 8.190 nan 0.000 0.451 189 D N -0.331 120.267 120.400 0.331 0.000 2.144 189 D HA -0.121 4.497 4.640 -0.036 0.000 0.199 189 D C 2.425 178.896 176.300 0.284 0.000 0.984 189 D CA 1.064 55.273 54.000 0.348 0.000 0.834 189 D CB -0.254 40.724 40.800 0.297 0.000 0.955 189 D HN 0.367 nan 8.370 nan 0.000 0.465 190 R N 0.085 120.750 120.500 0.274 0.000 2.092 190 R HA -0.049 4.269 4.340 -0.036 0.000 0.231 190 R C 2.166 178.616 176.300 0.249 0.000 1.119 190 R CA 0.560 56.805 56.100 0.242 0.000 0.970 190 R CB -0.083 30.376 30.300 0.265 0.000 0.864 190 R HN 0.209 nan 8.270 nan 0.000 0.440 191 I N -0.077 120.682 120.570 0.316 0.000 2.202 191 I HA -0.283 3.865 4.170 -0.036 0.000 0.242 191 I C 2.232 178.425 176.117 0.126 0.000 1.091 191 I CA 1.347 62.797 61.300 0.251 0.000 1.368 191 I CB -1.078 37.097 38.000 0.292 0.000 1.058 191 I HN 0.140 nan 8.210 nan 0.000 0.410 192 Y N 2.691 122.995 120.300 0.006 0.000 2.128 192 Y HA -0.245 4.287 4.550 -0.031 0.000 0.284 192 Y C 2.266 178.089 175.900 -0.129 0.000 1.154 192 Y CA 1.875 59.896 58.100 -0.132 0.000 1.149 192 Y CB -0.233 38.035 38.460 -0.320 0.000 0.976 192 Y HN 0.233 nan 8.280 nan 0.000 0.505 193 N N 0.033 118.803 118.700 0.117 0.000 2.521 193 N HA 0.009 4.728 4.740 -0.036 0.000 0.188 193 N C 1.400 176.905 175.510 -0.010 0.000 1.146 193 N CA 1.179 54.261 53.050 0.053 0.000 0.893 193 N CB -0.204 38.359 38.487 0.126 0.000 0.975 193 N HN 0.595 nan 8.380 nan 0.000 0.451 194 G N 1.273 110.067 108.800 -0.010 0.000 2.155 194 G HA2 -0.354 3.585 3.960 -0.036 0.000 0.257 194 G HA3 -0.354 3.585 3.960 -0.036 0.000 0.257 194 G C 0.746 175.649 174.900 0.004 0.000 0.983 194 G CA 0.674 45.766 45.100 -0.014 0.000 0.676 194 G HN 0.476 nan 8.290 nan 0.000 0.528 195 E N -0.898 119.319 120.200 0.029 0.000 2.110 195 E HA 0.085 4.414 4.350 -0.036 0.000 0.193 195 E C 0.914 177.501 176.600 -0.022 0.000 0.988 195 E CA 0.659 57.062 56.400 0.005 0.000 0.804 195 E CB -0.021 29.693 29.700 0.023 0.000 0.745 195 E HN 0.580 nan 8.360 nan 0.000 0.458 196 L N 1.132 122.364 121.223 0.014 0.000 2.410 196 L HA 0.320 4.638 4.340 -0.036 0.000 0.270 196 L C -0.700 176.246 176.870 0.126 0.000 0.983 196 L CA -0.902 53.938 54.840 0.001 0.000 0.822 196 L CB 1.827 43.760 42.059 -0.210 0.000 1.285 196 L HN -0.060 nan 8.230 nan 0.000 0.409 197 N N 3.404 122.187 118.700 0.138 0.000 2.501 197 N HA 0.315 5.034 4.740 -0.036 0.000 0.245 197 N C 0.622 176.264 175.510 0.221 0.000 0.974 197 N CA -0.300 52.850 53.050 0.166 0.000 0.941 197 N CB 1.499 40.067 38.487 0.135 0.000 1.122 197 N HN 0.617 nan 8.380 nan 0.000 0.507 198 L N 2.492 123.841 121.223 0.210 0.000 2.046 198 L HA -0.153 4.165 4.340 -0.036 0.000 0.208 198 L C 1.560 178.508 176.870 0.129 0.000 1.077 198 L CA 1.266 56.219 54.840 0.190 0.000 0.747 198 L CB -0.064 42.106 42.059 0.185 0.000 0.896 198 L HN 0.486 nan 8.230 nan 0.000 0.432 199 E N -0.785 119.487 120.200 0.120 0.000 2.110 199 E HA -0.251 4.078 4.350 -0.036 0.000 0.193 199 E C 1.874 178.530 176.600 0.094 0.000 0.988 199 E CA 1.233 57.688 56.400 0.091 0.000 0.804 199 E CB -0.357 29.393 29.700 0.083 0.000 0.745 199 E HN 0.439 nan 8.360 nan 0.000 0.458 200 Y N 0.735 121.052 120.300 0.028 0.000 2.163 200 Y HA -0.127 4.401 4.550 -0.036 0.000 0.288 200 Y C 1.823 177.734 175.900 0.018 0.000 1.136 200 Y CA 1.342 59.452 58.100 0.017 0.000 1.147 200 Y CB -0.200 38.266 38.460 0.011 0.000 0.987 200 Y HN -0.027 nan 8.280 nan 0.000 0.509 201 I N 0.531 121.060 120.570 -0.069 0.000 2.286 201 I HA -0.319 3.829 4.170 -0.036 0.000 0.248 201 I C 2.506 178.532 176.117 -0.152 0.000 1.115 201 I CA 1.833 63.050 61.300 -0.138 0.000 1.392 201 I CB -0.422 37.609 38.000 0.052 0.000 1.065 201 I HN 0.171 nan 8.210 nan 0.000 0.418 202 K N 0.923 121.275 120.400 -0.080 0.000 2.283 202 K HA -0.154 4.144 4.320 -0.036 0.000 0.202 202 K C 2.047 178.579 176.600 -0.113 0.000 1.048 202 K CA 1.546 57.787 56.287 -0.076 0.000 0.948 202 K CB -0.003 32.480 32.500 -0.028 0.000 0.742 202 K HN 0.360 nan 8.250 nan 0.000 0.458 203 S N -0.014 115.589 115.700 -0.160 0.000 2.603 203 S HA 0.101 4.549 4.470 -0.036 0.000 0.220 203 S C 0.702 175.185 174.600 -0.195 0.000 0.967 203 S CA -0.415 57.693 58.200 -0.153 0.000 0.920 203 S CB -0.242 62.878 63.200 -0.133 0.000 0.773 203 S HN 0.134 nan 8.310 nan 0.000 0.529 204 L N 2.594 123.668 121.223 -0.248 0.000 2.439 204 L HA 0.386 4.705 4.340 -0.036 0.000 0.259 204 L C 0.492 177.288 176.870 -0.124 0.000 1.129 204 L CA -0.959 53.756 54.840 -0.209 0.000 0.803 204 L CB 0.294 42.208 42.059 -0.242 0.000 1.161 204 L HN 0.315 nan 8.230 nan 0.000 0.462 205 N N -0.773 117.875 118.700 -0.087 0.000 2.399 205 N HA -0.007 4.712 4.740 -0.036 0.000 0.250 205 N C 0.183 175.657 175.510 -0.059 0.000 1.272 205 N CA -0.400 52.612 53.050 -0.063 0.000 0.928 205 N CB 0.393 38.854 38.487 -0.042 0.000 1.158 205 N HN 0.468 nan 8.380 nan 0.000 0.463 206 D N 0.046 120.410 120.400 -0.059 0.000 2.204 206 D HA -0.253 4.365 4.640 -0.036 0.000 0.189 206 D C 1.174 177.458 176.300 -0.027 0.000 1.006 206 D CA 1.775 55.739 54.000 -0.059 0.000 0.855 206 D CB -0.290 40.471 40.800 -0.064 0.000 0.946 206 D HN 0.575 nan 8.370 nan 0.000 0.448 207 N N 0.203 118.890 118.700 -0.023 0.000 2.120 207 N HA -0.121 4.598 4.740 -0.036 0.000 0.188 207 N C 1.757 177.291 175.510 0.041 0.000 1.024 207 N CA 0.891 53.944 53.050 0.005 0.000 0.852 207 N CB -0.261 38.220 38.487 -0.010 0.000 1.003 207 N HN 0.358 nan 8.380 nan 0.000 0.424 208 E N 0.184 120.389 120.200 0.007 0.000 2.150 208 E HA -0.075 4.253 4.350 -0.036 0.000 0.193 208 E C 2.084 178.681 176.600 -0.004 0.000 0.985 208 E CA 0.519 56.920 56.400 0.001 0.000 0.814 208 E CB -0.221 29.466 29.700 -0.023 0.000 0.752 208 E HN 0.324 nan 8.360 nan 0.000 0.466 209 C N 0.344 119.634 119.300 -0.017 0.000 2.429 209 C HA -0.173 4.265 4.460 -0.036 0.000 0.277 209 C C 2.607 177.613 174.990 0.028 0.000 1.262 209 C CA 1.475 60.479 59.018 -0.025 0.000 1.733 209 C CB -0.856 26.856 27.740 -0.048 0.000 2.010 209 C HN 0.546 nan 8.230 nan 0.000 0.483 210 H N 0.696 119.740 119.070 -0.044 0.000 2.352 210 H HA -0.081 4.453 4.556 -0.036 0.000 0.299 210 H C 2.230 177.553 175.328 -0.009 0.000 1.097 210 H CA 2.318 58.349 56.048 -0.028 0.000 1.311 210 H CB -0.112 29.632 29.762 -0.029 0.000 1.377 210 H HN 0.489 nan 8.280 nan 0.000 0.504 211 E N 0.380 120.598 120.200 0.031 0.000 2.072 211 E HA -0.129 4.199 4.350 -0.036 0.000 0.191 211 E C 2.177 178.741 176.600 -0.060 0.000 0.985 211 E CA 0.826 57.210 56.400 -0.026 0.000 0.801 211 E CB -0.019 29.694 29.700 0.021 0.000 0.750 211 E HN 0.603 nan 8.360 nan 0.000 0.452 212 E N 0.882 121.060 120.200 -0.037 0.000 2.077 212 E HA -0.098 4.230 4.350 -0.036 0.000 0.193 212 E C 2.436 178.995 176.600 -0.068 0.000 0.989 212 E CA 0.408 56.779 56.400 -0.047 0.000 0.800 212 E CB -0.383 29.313 29.700 -0.007 0.000 0.746 212 E HN 0.277 nan 8.360 nan 0.000 0.452 213 L N 0.748 121.965 121.223 -0.010 0.000 2.079 213 L HA -0.186 4.132 4.340 -0.036 0.000 0.210 213 L C 2.266 179.181 176.870 0.076 0.000 1.081 213 L CA 1.235 56.141 54.840 0.110 0.000 0.752 213 L CB -0.335 41.751 42.059 0.044 0.000 0.896 213 L HN 0.054 nan 8.230 nan 0.000 0.433 214 K N 0.076 120.423 120.400 -0.090 0.000 2.515 214 K HA -0.124 4.175 4.320 -0.036 0.000 0.196 214 K C 1.770 178.333 176.600 -0.061 0.000 1.038 214 K CA 0.615 56.847 56.287 -0.092 0.000 0.967 214 K CB 0.029 32.431 32.500 -0.164 0.000 0.780 214 K HN 0.339 nan 8.250 nan 0.000 0.483 215 K N -0.040 120.294 120.400 -0.110 0.000 2.365 215 K HA -0.005 4.294 4.320 -0.036 0.000 0.199 215 K C 0.495 177.001 176.600 -0.157 0.000 1.045 215 K CA 0.444 56.635 56.287 -0.160 0.000 0.962 215 K CB 0.046 32.401 32.500 -0.242 0.000 0.759 215 K HN -0.052 nan 8.250 nan 0.000 0.469 219 V N 1.794 121.651 119.914 -0.096 0.000 2.325 219 V HA 0.744 4.842 4.120 -0.036 0.000 0.280 219 V C 0.805 176.880 176.094 -0.031 0.000 1.016 219 V CA 0.007 62.298 62.300 -0.015 0.000 0.818 219 V CB 0.861 32.723 31.823 0.064 0.000 1.019 219 V HN 0.348 nan 8.190 nan 0.000 0.434 220 G N 4.697 113.486 108.800 -0.019 0.000 2.642 220 G HA2 0.538 4.477 3.960 -0.036 0.000 0.291 220 G HA3 0.538 4.477 3.960 -0.036 0.000 0.291 220 G C -1.874 173.021 174.900 -0.009 0.000 1.345 220 G CA -1.294 43.797 45.100 -0.014 0.000 1.043 220 G HN 0.491 nan 8.290 nan 0.000 0.528 221 P HA -0.147 nan 4.420 nan 0.000 0.215 221 P C 1.823 179.232 177.300 0.182 0.000 1.157 221 P CA 1.758 64.953 63.100 0.158 0.000 0.874 221 P CB 0.161 31.984 31.700 0.205 0.000 0.790 222 K N -0.121 120.350 120.400 0.118 0.000 1.991 222 K HA -0.153 4.146 4.320 -0.036 0.000 0.212 222 K C 1.857 178.495 176.600 0.064 0.000 1.049 222 K CA 1.959 58.303 56.287 0.095 0.000 0.932 222 K CB -0.835 31.725 32.500 0.100 0.000 0.717 222 K HN -0.126 nan 8.250 nan 0.000 0.441 223 V N 1.351 121.309 119.914 0.073 0.000 2.407 223 V HA -0.246 3.853 4.120 -0.036 0.000 0.248 223 V C 2.487 178.570 176.094 -0.019 0.000 1.055 223 V CA 1.952 64.293 62.300 0.067 0.000 1.049 223 V CB -0.782 31.101 31.823 0.099 0.000 0.662 223 V HN 0.558 nan 8.190 nan 0.000 0.455 224 A N -0.272 122.535 122.820 -0.021 0.000 1.902 224 A HA -0.262 4.037 4.320 -0.036 0.000 0.217 224 A C 2.046 179.619 177.584 -0.019 0.000 1.181 224 A CA 2.030 54.030 52.037 -0.062 0.000 0.623 224 A CB -0.600 18.242 19.000 -0.264 0.000 0.818 224 A HN 0.520 nan 8.150 nan 0.000 0.443 225 D N -0.525 119.903 120.400 0.048 0.000 2.144 225 D HA -0.113 4.505 4.640 -0.036 0.000 0.199 225 D C 2.058 178.153 176.300 -0.341 0.000 0.984 225 D CA 1.302 55.267 54.000 -0.059 0.000 0.834 225 D CB -0.477 40.305 40.800 -0.030 0.000 0.955 225 D HN 0.448 nan 8.370 nan 0.000 0.465 226 C N 0.713 119.762 119.300 -0.419 0.000 2.432 226 C HA -0.021 4.417 4.460 -0.036 0.000 0.277 226 C C 1.839 176.359 174.990 -0.784 0.000 1.249 226 C CA -0.454 58.065 59.018 -0.833 0.000 1.725 226 C CB -0.603 26.604 27.740 -0.888 0.000 2.028 226 C HN 0.230 nan 8.230 nan 0.000 0.477 230 F N 1.304 121.109 119.950 -0.242 0.000 2.615 230 F HA 0.443 4.948 4.527 -0.037 0.000 0.297 230 F C 1.467 177.185 175.800 -0.138 0.000 1.124 230 F CA 0.432 58.317 58.000 -0.192 0.000 1.451 230 F CB -0.641 38.232 39.000 -0.211 0.000 1.103 230 F HN 0.273 nan 8.300 nan 0.000 0.569 234 K N 0.805 120.795 120.400 -0.683 0.000 2.244 234 K HA 0.268 4.566 4.320 -0.036 0.000 0.263 234 K C -0.173 176.155 176.600 -0.453 0.000 1.103 234 K CA -0.338 55.679 56.287 -0.449 0.000 0.966 234 K CB 0.004 32.350 32.500 -0.256 0.000 1.429 234 K HN 0.226 nan 8.250 nan 0.000 0.434 235 Y N 0.089 120.283 120.300 -0.176 0.000 2.632 235 Y HA -0.133 4.395 4.550 -0.036 0.000 0.301 235 Y C 1.947 177.753 175.900 -0.158 0.000 1.172 235 Y CA 0.522 58.460 58.100 -0.270 0.000 1.328 235 Y CB -0.222 38.101 38.460 -0.229 0.000 1.016 235 Y HN 0.416 nan 8.280 nan 0.000 0.529 236 S N -0.902 114.803 115.700 0.009 0.000 2.605 236 S HA 0.422 4.871 4.470 -0.036 0.000 0.217 236 S C 1.020 175.621 174.600 0.002 0.000 0.958 236 S CA -0.200 58.013 58.200 0.022 0.000 0.919 236 S CB -0.486 62.712 63.200 -0.002 0.000 0.780 236 S HN 0.209 nan 8.310 nan 0.000 0.507 237 A N 1.318 124.107 122.820 -0.051 0.000 2.425 237 A HA 0.588 4.886 4.320 -0.036 0.000 0.242 237 A C -0.522 177.122 177.584 0.099 0.000 1.077 237 A CA -0.111 51.890 52.037 -0.059 0.000 0.781 237 A CB -0.124 18.764 19.000 -0.186 0.000 1.020 237 A HN 0.671 nan 8.150 nan 0.000 0.494 238 F N 2.183 122.091 119.950 -0.070 0.000 3.167 238 F HA 0.391 4.897 4.527 -0.036 0.000 0.389 238 F C -2.697 173.138 175.800 0.058 0.000 1.233 238 F CA -2.105 55.916 58.000 0.034 0.000 1.238 238 F CB 1.631 40.682 39.000 0.084 0.000 1.971 238 F HN 0.291 nan 8.300 nan 0.000 0.651 239 P HA 0.101 nan 4.420 nan 0.000 0.262 239 P C -0.959 176.286 177.300 -0.092 0.000 1.199 239 P CA 0.347 63.397 63.100 -0.083 0.000 0.763 239 P CB 0.914 32.557 31.700 -0.095 0.000 0.790 240 V N 4.394 124.327 119.914 0.031 0.000 2.487 240 V HA 0.399 4.497 4.120 -0.036 0.000 0.298 240 V C 0.092 176.230 176.094 0.074 0.000 1.028 240 V CA -0.444 61.893 62.300 0.061 0.000 0.860 240 V CB 1.806 33.729 31.823 0.167 0.000 0.991 240 V HN 0.589 nan 8.190 nan 0.000 0.427 241 D N 2.284 122.724 120.400 0.066 0.000 2.727 241 D HA 0.309 4.927 4.640 -0.036 0.000 0.264 241 D C 0.920 177.274 176.300 0.089 0.000 1.101 241 D CA -0.364 53.691 54.000 0.090 0.000 1.122 241 D CB 1.130 41.996 40.800 0.110 0.000 1.390 241 D HN 0.217 nan 8.370 nan 0.000 0.606 242 T N -0.761 113.854 114.554 0.102 0.000 2.684 242 T HA -0.133 4.196 4.350 -0.036 0.000 0.267 242 T C 1.293 176.045 174.700 0.087 0.000 1.036 242 T CA 1.678 63.830 62.100 0.086 0.000 1.148 242 T CB -0.580 68.342 68.868 0.091 0.000 0.863 242 T HN 0.507 nan 8.240 nan 0.000 0.436 243 W N 1.596 122.872 121.300 -0.041 0.000 2.335 243 W HA -0.182 4.456 4.660 -0.036 0.000 0.311 243 W C 2.133 178.581 176.519 -0.118 0.000 1.213 243 W CA 0.806 58.111 57.345 -0.067 0.000 1.274 243 W CB -0.701 28.707 29.460 -0.086 0.000 1.148 243 W HN -0.043 nan 8.180 nan 0.000 0.498 244 V N 1.368 121.254 119.914 -0.048 0.000 2.332 244 V HA -0.376 3.722 4.120 -0.036 0.000 0.248 244 V C 2.474 178.479 176.094 -0.148 0.000 1.055 244 V CA 2.453 64.569 62.300 -0.307 0.000 1.038 244 V CB -1.126 30.576 31.823 -0.203 0.000 0.651 244 V HN 0.273 nan 8.190 nan 0.000 0.450 245 K N 0.270 120.637 120.400 -0.054 0.000 2.026 245 K HA -0.231 4.067 4.320 -0.036 0.000 0.208 245 K C 2.223 178.773 176.600 -0.083 0.000 1.048 245 K CA 1.694 57.971 56.287 -0.018 0.000 0.929 245 K CB -0.148 32.351 32.500 -0.001 0.000 0.713 245 K HN 0.426 nan 8.250 nan 0.000 0.439 246 K N 0.555 120.858 120.400 -0.162 0.000 2.057 246 K HA -0.061 4.238 4.320 -0.036 0.000 0.207 246 K C 1.276 177.737 176.600 -0.231 0.000 1.049 246 K CA 0.794 56.968 56.287 -0.188 0.000 0.931 246 K CB -0.240 32.128 32.500 -0.221 0.000 0.714 246 K HN 0.225 nan 8.250 nan 0.000 0.440 251 L N 0.293 121.549 121.223 0.054 0.000 2.209 251 L HA 0.300 4.618 4.340 -0.036 0.000 0.207 251 L C 0.988 177.732 176.870 -0.209 0.000 1.094 251 L CA 1.086 55.908 54.840 -0.030 0.000 0.790 251 L CB -0.203 41.904 42.059 0.080 0.000 0.932 251 L HN 0.419 nan 8.230 nan 0.000 0.447 252 Y N -1.142 119.248 120.300 0.150 0.000 2.696 252 Y HA 0.233 4.761 4.550 -0.036 0.000 0.260 252 Y C 0.921 176.928 175.900 0.177 0.000 1.165 252 Y CA -0.687 57.531 58.100 0.197 0.000 1.189 252 Y CB 0.471 39.121 38.460 0.316 0.000 1.180 252 Y HN -0.037 nan 8.280 nan 0.000 0.538 253 V N -1.049 118.948 119.914 0.138 0.000 5.175 253 V HA -0.336 3.762 4.120 -0.036 0.000 0.279 253 V C 0.187 176.256 176.094 -0.042 0.000 0.571 253 V CA -0.092 62.241 62.300 0.055 0.000 0.694 253 V CB -2.491 29.373 31.823 0.069 0.000 0.525 253 V HN 0.405 nan 8.190 nan 0.000 1.093 254 A N 2.074 124.765 122.820 -0.215 0.000 2.388 254 A HA 0.768 5.066 4.320 -0.036 0.000 0.257 254 A C -0.472 176.873 177.584 -0.398 0.000 1.095 254 A CA -0.583 51.008 52.037 -0.742 0.000 0.791 254 A CB 0.127 18.618 19.000 -0.848 0.000 1.029 254 A HN 0.881 nan 8.150 nan 0.000 0.489 255 P HA 0.117 nan 4.420 nan 0.000 0.274 255 P C -0.823 176.384 177.300 -0.156 0.000 1.246 255 P CA -0.395 62.592 63.100 -0.189 0.000 0.795 255 P CB 0.572 32.191 31.700 -0.135 0.000 1.006 256 D N 1.092 121.437 120.400 -0.093 0.000 2.455 256 D HA 0.189 4.807 4.640 -0.036 0.000 0.234 256 D C 0.065 176.335 176.300 -0.051 0.000 1.224 256 D CA -0.036 53.925 54.000 -0.066 0.000 0.999 256 D CB -0.427 40.347 40.800 -0.043 0.000 1.072 256 D HN 0.169 nan 8.370 nan 0.000 0.514 257 V N 0.181 120.062 119.914 -0.055 0.000 3.145 257 V HA 0.658 4.757 4.120 -0.036 0.000 0.311 257 V C 0.426 176.514 176.094 -0.010 0.000 1.238 257 V CA -0.931 61.351 62.300 -0.030 0.000 1.066 257 V CB 0.826 32.630 31.823 -0.032 0.000 1.144 257 V HN 0.381 nan 8.190 nan 0.000 0.465 258 S N -0.132 115.572 115.700 0.007 0.000 2.584 258 S HA 0.294 4.742 4.470 -0.036 0.000 0.270 258 S C 1.011 175.634 174.600 0.038 0.000 1.346 258 S CA -0.263 57.951 58.200 0.022 0.000 1.018 258 S CB 0.193 63.409 63.200 0.027 0.000 0.899 258 S HN 0.758 nan 8.310 nan 0.000 0.542 259 L N 0.804 122.058 121.223 0.051 0.000 2.127 259 L HA -0.123 4.196 4.340 -0.036 0.000 0.211 259 L C 2.846 179.774 176.870 0.096 0.000 1.089 259 L CA 1.517 56.403 54.840 0.077 0.000 0.757 259 L CB -0.656 41.451 42.059 0.080 0.000 0.899 259 L HN 0.825 nan 8.230 nan 0.000 0.434 260 K N 1.351 121.799 120.400 0.080 0.000 2.097 260 K HA -0.181 4.117 4.320 -0.036 0.000 0.206 260 K C 1.886 178.533 176.600 0.079 0.000 1.049 260 K CA 1.497 57.834 56.287 0.083 0.000 0.933 260 K CB 0.072 32.613 32.500 0.068 0.000 0.717 260 K HN 0.323 nan 8.250 nan 0.000 0.442 261 K N 0.255 120.695 120.400 0.065 0.000 2.228 261 K HA 0.031 4.329 4.320 -0.036 0.000 0.202 261 K C 2.083 178.741 176.600 0.096 0.000 1.051 261 K CA 0.423 56.749 56.287 0.065 0.000 0.960 261 K CB 0.086 32.609 32.500 0.039 0.000 0.743 261 K HN 0.099 nan 8.250 nan 0.000 0.458 262 I N 1.295 121.923 120.570 0.096 0.000 2.315 262 I HA -0.214 3.934 4.170 -0.036 0.000 0.248 262 I C 2.436 178.694 176.117 0.234 0.000 1.117 262 I CA 1.249 62.633 61.300 0.140 0.000 1.404 262 I CB -0.743 37.335 38.000 0.131 0.000 1.071 262 I HN 0.199 nan 8.210 nan 0.000 0.419 263 R N 1.072 121.700 120.500 0.215 0.000 2.073 263 R HA -0.184 4.134 4.340 -0.036 0.000 0.234 263 R C 1.848 178.187 176.300 0.066 0.000 1.134 263 R CA 1.842 58.085 56.100 0.238 0.000 0.952 263 R CB -0.058 30.354 30.300 0.187 0.000 0.850 263 R HN 0.279 nan 8.270 nan 0.000 0.433 264 D N -0.034 120.397 120.400 0.052 0.000 2.117 264 D HA -0.195 4.423 4.640 -0.036 0.000 0.197 264 D C 1.623 177.891 176.300 -0.053 0.000 0.987 264 D CA 1.103 55.096 54.000 -0.010 0.000 0.829 264 D CB -0.363 40.447 40.800 0.017 0.000 0.961 264 D HN 0.209 nan 8.370 nan 0.000 0.460 265 F N 1.766 121.632 119.950 -0.140 0.000 2.069 265 F HA -0.122 4.383 4.527 -0.036 0.000 0.298 265 F C 2.332 177.910 175.800 -0.370 0.000 1.113 265 F CA 2.141 60.027 58.000 -0.190 0.000 1.214 265 F CB -0.499 38.433 39.000 -0.112 0.000 0.978 265 F HN -0.031 nan 8.300 nan 0.000 0.474 266 G N -0.044 108.568 108.800 -0.313 0.000 2.418 266 G HA2 -0.234 3.704 3.960 -0.036 0.000 0.217 266 G HA3 -0.234 3.704 3.960 -0.036 0.000 0.217 266 G C 1.774 176.102 174.900 -0.953 0.000 1.158 266 G CA 0.708 45.233 45.100 -0.959 0.000 0.771 266 G HN 0.331 nan 8.290 nan 0.000 0.545 267 R N -0.001 120.127 120.500 -0.620 0.000 2.115 267 R HA -0.000 4.318 4.340 -0.036 0.000 0.230 267 R C 2.380 178.493 176.300 -0.312 0.000 1.111 267 R CA 1.013 56.906 56.100 -0.345 0.000 0.976 267 R CB -0.189 30.002 30.300 -0.182 0.000 0.870 267 R HN 0.308 nan 8.270 nan 0.000 0.445 268 E N 1.597 121.576 120.200 -0.368 0.000 2.107 268 E HA -0.193 4.136 4.350 -0.036 0.000 0.191 268 E C 1.678 178.008 176.600 -0.449 0.000 0.982 268 E CA 1.312 57.509 56.400 -0.339 0.000 0.809 268 E CB 0.191 29.694 29.700 -0.329 0.000 0.756 268 E HN -0.019 nan 8.360 nan 0.000 0.459 269 K N -0.355 119.612 120.400 -0.720 0.000 2.026 269 K HA -0.091 4.207 4.320 -0.036 0.000 0.208 269 K C 1.702 177.822 176.600 -0.799 0.000 1.048 269 K CA 1.437 57.162 56.287 -0.936 0.000 0.929 269 K CB -0.337 31.264 32.500 -1.499 0.000 0.713 269 K HN 0.095 nan 8.250 nan 0.000 0.439 270 F N -0.357 119.407 119.950 -0.310 0.000 2.721 270 F HA 0.366 4.872 4.527 -0.036 0.000 0.301 270 F C 1.380 177.112 175.800 -0.112 0.000 1.096 270 F CA 0.154 58.044 58.000 -0.184 0.000 1.308 270 F CB -0.101 38.809 39.000 -0.150 0.000 1.086 270 F HN 0.231 nan 8.300 nan 0.000 0.587 271 G N 1.004 109.791 108.800 -0.022 0.000 2.569 271 G HA2 -0.359 3.580 3.960 -0.036 0.000 0.259 271 G HA3 -0.359 3.580 3.960 -0.036 0.000 0.259 271 G C 1.196 176.119 174.900 0.039 0.000 1.263 271 G CA 0.478 45.572 45.100 -0.010 0.000 0.928 271 G HN 0.499 nan 8.290 nan 0.000 0.572 272 S N -0.527 115.201 115.700 0.046 0.000 2.500 272 S HA 0.111 4.559 4.470 -0.036 0.000 0.239 272 S C 1.940 176.624 174.600 0.140 0.000 0.989 272 S CA 1.737 59.981 58.200 0.074 0.000 0.951 272 S CB -0.107 63.130 63.200 0.063 0.000 0.759 272 S HN 0.843 nan 8.310 nan 0.000 0.523 273 L N 2.190 123.512 121.223 0.165 0.000 2.741 273 L HA 0.248 4.567 4.340 -0.036 0.000 0.237 273 L C 2.219 179.237 176.870 0.246 0.000 1.178 273 L CA 0.312 55.313 54.840 0.269 0.000 0.973 273 L CB -0.247 41.949 42.059 0.228 0.000 1.255 273 L HN 0.443 nan 8.230 nan 0.000 0.498 274 S N -0.192 115.632 115.700 0.206 0.000 2.400 274 S HA -0.173 4.275 4.470 -0.036 0.000 0.232 274 S C 2.080 176.828 174.600 0.246 0.000 1.025 274 S CA 1.305 59.670 58.200 0.275 0.000 0.993 274 S CB -0.673 62.697 63.200 0.283 0.000 0.808 274 S HN 0.472 nan 8.310 nan 0.000 0.478 275 G N 0.739 109.587 108.800 0.081 0.000 2.440 275 G HA2 -0.090 3.848 3.960 -0.036 0.000 0.218 275 G HA3 -0.090 3.848 3.960 -0.036 0.000 0.218 275 G C 1.088 175.919 174.900 -0.115 0.000 1.154 275 G CA 0.983 46.028 45.100 -0.091 0.000 0.767 275 G HN 0.560 nan 8.290 nan 0.000 0.552 276 F N 1.646 121.640 119.950 0.073 0.000 2.128 276 F HA 0.165 4.671 4.527 -0.036 0.000 0.295 276 F C 3.068 178.928 175.800 0.099 0.000 1.100 276 F CA 0.665 58.692 58.000 0.046 0.000 1.260 276 F CB -0.821 38.209 39.000 0.049 0.000 1.009 276 F HN 0.236 nan 8.300 nan 0.000 0.476 277 A N 0.702 123.655 122.820 0.222 0.000 1.884 277 A HA -0.336 3.962 4.320 -0.036 0.000 0.219 277 A C 2.119 179.604 177.584 -0.164 0.000 1.197 277 A CA 2.420 54.415 52.037 -0.070 0.000 0.637 277 A CB -1.125 17.593 19.000 -0.470 0.000 0.827 277 A HN 0.511 nan 8.150 nan 0.000 0.450 278 Q N -1.029 118.714 119.800 -0.096 0.000 2.167 278 Q HA -0.128 4.190 4.340 -0.036 0.000 0.202 278 Q C 1.848 177.839 176.000 -0.016 0.000 0.970 278 Q CA 1.928 57.618 55.803 -0.189 0.000 0.855 278 Q CB -0.504 28.170 28.738 -0.106 0.000 0.911 278 Q HN 0.603 nan 8.270 nan 0.000 0.438 279 Q N -0.414 119.415 119.800 0.049 0.000 2.046 279 Q HA -0.106 4.212 4.340 -0.036 0.000 0.200 279 Q C 1.367 177.411 176.000 0.072 0.000 0.975 279 Q CA 1.672 57.507 55.803 0.054 0.000 0.836 279 Q CB -0.352 28.345 28.738 -0.068 0.000 0.896 279 Q HN 0.599 nan 8.270 nan 0.000 0.428 280 Y N -0.461 119.895 120.300 0.094 0.000 2.133 280 Y HA -0.197 4.332 4.550 -0.036 0.000 0.287 280 Y C 1.980 177.985 175.900 0.174 0.000 1.134 280 Y CA 1.230 59.412 58.100 0.137 0.000 1.133 280 Y CB -0.775 37.721 38.460 0.060 0.000 0.987 280 Y HN 0.195 nan 8.280 nan 0.000 0.502 281 L N -0.712 120.600 121.223 0.148 0.000 1.990 281 L HA -0.255 4.064 4.340 -0.036 0.000 0.213 281 L C 1.777 178.741 176.870 0.157 0.000 1.072 281 L CA 1.953 56.796 54.840 0.004 0.000 0.755 281 L CB -0.998 40.807 42.059 -0.423 0.000 0.889 281 L HN 0.122 nan 8.230 nan 0.000 0.432 282 F N -2.152 118.026 119.950 0.379 0.000 2.748 282 F HA -0.037 4.468 4.527 -0.036 0.000 0.299 282 F C 2.023 178.043 175.800 0.367 0.000 1.154 282 F CA 0.327 58.587 58.000 0.434 0.000 1.446 282 F CB -1.143 38.119 39.000 0.436 0.000 1.112 282 F HN 0.196 nan 8.300 nan 0.000 0.584 283 Y N -1.197 119.330 120.300 0.378 0.000 2.365 283 Y HA -0.159 4.370 4.550 -0.036 0.000 0.293 283 Y C 2.366 178.507 175.900 0.402 0.000 1.119 283 Y CA 0.946 59.245 58.100 0.333 0.000 1.203 283 Y CB -0.657 37.983 38.460 0.300 0.000 1.026 283 Y HN 0.091 nan 8.280 nan 0.000 0.549 284 Y N 0.856 121.317 120.300 0.267 0.000 2.286 284 Y HA 0.239 4.768 4.550 -0.036 0.000 0.293 284 Y C 1.572 177.420 175.900 -0.087 0.000 1.124 284 Y CA 0.113 58.178 58.100 -0.059 0.000 1.178 284 Y CB -0.918 37.576 38.460 0.057 0.000 1.010 284 Y HN 0.075 nan 8.280 nan 0.000 0.536 285 A N 0.000 122.905 122.820 0.142 0.000 2.254 285 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 285 A CA 0.000 52.137 52.037 0.167 0.000 0.836 285 A CB 0.000 19.351 19.000 0.585 0.000 0.831 285 A HN 0.000 nan 8.150 nan 0.000 0.486