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 1wu4_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPX XKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTEGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSYHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSDSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.669 176.600 0.114 0.000 1.382 6 E CA 0.000 56.426 56.400 0.044 0.000 0.976 6 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 7 G N 0.283 109.238 108.800 0.257 0.000 2.634 7 G HA2 0.394 4.354 3.960 -0.001 0.000 0.255 7 G HA3 0.394 4.354 3.960 -0.001 0.000 0.255 7 G C 0.912 175.825 174.900 0.022 0.000 1.205 7 G CA -0.174 45.018 45.100 0.154 0.000 0.884 7 G HN 0.696 nan 8.290 nan 0.000 0.549 8 A N 0.528 123.242 122.820 -0.177 0.000 2.070 8 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 8 A C 1.952 179.268 177.584 -0.446 0.000 1.159 8 A CA 1.639 53.383 52.037 -0.488 0.000 0.656 8 A CB -0.518 17.873 19.000 -1.014 0.000 0.800 8 A HN 0.823 nan 8.150 nan 0.000 0.453 9 F N -0.427 119.173 119.950 -0.584 0.000 2.202 9 F HA -0.222 4.305 4.527 -0.001 0.000 0.301 9 F C 1.812 177.290 175.800 -0.538 0.000 1.082 9 F CA 1.801 59.423 58.000 -0.630 0.000 1.313 9 F CB -0.214 38.083 39.000 -1.172 0.000 1.024 9 F HN 0.336 nan 8.300 nan 0.000 0.495 10 Y N -0.365 119.832 120.300 -0.170 0.000 2.301 10 Y HA -0.017 4.533 4.550 -0.001 0.000 0.295 10 Y C 2.871 178.615 175.900 -0.259 0.000 1.126 10 Y CA 1.369 59.340 58.100 -0.215 0.000 1.154 10 Y CB -1.265 37.180 38.460 -0.026 0.000 1.075 10 Y HN 0.083 nan 8.280 nan 0.000 0.534 11 T N -2.690 111.823 114.554 -0.068 0.000 3.023 11 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 11 T C 0.943 175.512 174.700 -0.218 0.000 1.093 11 T CA 0.482 62.504 62.100 -0.130 0.000 1.129 11 T CB -0.078 68.722 68.868 -0.112 0.000 0.899 11 T HN 0.145 nan 8.240 nan 0.000 0.491 12 R N 0.757 121.063 120.500 -0.323 0.000 3.951 12 R HA -0.104 4.236 4.340 -0.001 0.000 0.352 12 R C -0.816 175.318 176.300 -0.276 0.000 1.178 12 R CA 0.842 56.751 56.100 -0.318 0.000 0.949 12 R CB -2.686 27.460 30.300 -0.256 0.000 1.452 12 R HN 0.713 nan 8.270 nan 0.000 0.540 13 E N 0.019 120.004 120.200 -0.359 0.000 2.199 13 E HA 0.387 4.737 4.350 -0.001 0.000 0.265 13 E C -0.865 175.517 176.600 -0.363 0.000 0.882 13 E CA -0.615 55.657 56.400 -0.214 0.000 0.759 13 E CB 1.121 30.752 29.700 -0.114 0.000 1.148 13 E HN 0.026 nan 8.360 nan 0.000 0.412 14 Y N 1.167 121.449 120.300 -0.029 0.000 2.330 14 Y HA 0.267 4.816 4.550 -0.001 0.000 0.336 14 Y C 0.649 176.555 175.900 0.010 0.000 1.036 14 Y CA -0.837 57.266 58.100 0.005 0.000 1.125 14 Y CB 1.130 39.605 38.460 0.025 0.000 1.194 14 Y HN 0.294 nan 8.280 nan 0.000 0.469 15 R N 2.846 123.410 120.500 0.106 0.000 2.442 15 R HA 0.038 4.378 4.340 -0.001 0.000 0.291 15 R C -0.441 175.889 176.300 0.051 0.000 1.069 15 R CA -0.141 55.984 56.100 0.041 0.000 1.022 15 R CB 0.302 30.591 30.300 -0.018 0.000 0.976 15 R HN 0.664 nan 8.270 nan 0.000 0.443 16 N N 5.485 124.208 118.700 0.038 0.000 2.801 16 N HA 0.002 4.741 4.740 -0.001 0.000 0.235 16 N C 0.611 176.107 175.510 -0.023 0.000 1.069 16 N CA -0.212 52.875 53.050 0.061 0.000 0.946 16 N CB 0.793 39.347 38.487 0.112 0.000 1.212 16 N HN 0.613 nan 8.380 nan 0.000 0.509 17 L N 3.490 124.622 121.223 -0.152 0.000 2.131 17 L HA 0.058 4.398 4.340 -0.001 0.000 0.210 17 L C 1.274 177.997 176.870 -0.245 0.000 1.092 17 L CA 1.565 56.184 54.840 -0.368 0.000 0.759 17 L CB -0.646 41.122 42.059 -0.486 0.000 0.903 17 L HN 0.365 nan 8.230 nan 0.000 0.435 18 F N 0.283 120.245 119.950 0.020 0.000 2.095 18 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 18 F C 2.600 178.522 175.800 0.204 0.000 1.104 18 F CA 1.893 59.989 58.000 0.160 0.000 1.232 18 F CB -0.870 38.199 39.000 0.115 0.000 0.987 18 F HN 0.112 nan 8.300 nan 0.000 0.475 19 K N 0.538 121.122 120.400 0.307 0.000 2.057 19 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 19 K C 1.873 178.548 176.600 0.126 0.000 1.049 19 K CA 1.720 58.121 56.287 0.191 0.000 0.931 19 K CB -0.194 32.388 32.500 0.137 0.000 0.714 19 K HN 0.279 nan 8.250 nan 0.000 0.440 20 E N -0.610 119.619 120.200 0.048 0.000 2.265 20 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 20 E C 0.978 177.691 176.600 0.189 0.000 0.996 20 E CA 0.583 56.995 56.400 0.020 0.000 0.832 20 E CB 0.044 29.668 29.700 -0.127 0.000 0.756 20 E HN 0.274 nan 8.360 nan 0.000 0.491 21 F N -0.443 119.568 119.950 0.102 0.000 2.692 21 F HA 0.266 4.792 4.527 -0.000 0.000 0.303 21 F C 1.585 177.347 175.800 -0.064 0.000 1.114 21 F CA 0.402 58.443 58.000 0.068 0.000 1.361 21 F CB 0.513 39.616 39.000 0.173 0.000 1.063 21 F HN 0.058 nan 8.300 nan 0.000 0.550 22 G N -1.170 107.685 108.800 0.091 0.000 2.218 22 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.216 22 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.216 22 G C 0.081 174.817 174.900 -0.272 0.000 0.994 22 G CA -0.595 44.426 45.100 -0.131 0.000 0.637 22 G HN 0.234 nan 8.290 nan 0.000 0.505 23 Y N 2.554 122.798 120.300 -0.093 0.000 2.346 23 Y HA 0.469 5.019 4.550 -0.001 0.000 0.330 23 Y C 1.410 177.245 175.900 -0.108 0.000 1.178 23 Y CA 0.188 58.141 58.100 -0.246 0.000 1.331 23 Y CB 1.030 39.188 38.460 -0.504 0.000 1.253 23 Y HN 0.368 nan 8.280 nan 0.000 0.529 24 S N 1.227 116.952 115.700 0.041 0.000 2.580 24 S HA 0.076 4.546 4.470 -0.001 0.000 0.274 24 S C 1.010 175.668 174.600 0.096 0.000 1.329 24 S CA -0.281 57.954 58.200 0.057 0.000 1.036 24 S CB 1.023 64.249 63.200 0.043 0.000 0.919 24 S HN 0.828 nan 8.310 nan 0.000 0.515 25 E N 2.663 122.915 120.200 0.087 0.000 2.085 25 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 25 E C 1.991 178.650 176.600 0.099 0.000 0.994 25 E CA 1.313 57.772 56.400 0.098 0.000 0.801 25 E CB -0.751 28.996 29.700 0.077 0.000 0.743 25 E HN 0.775 nan 8.360 nan 0.000 0.453 26 A N 1.589 124.460 122.820 0.084 0.000 1.877 26 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 26 A C 2.179 179.826 177.584 0.105 0.000 1.186 26 A CA 1.637 53.723 52.037 0.081 0.000 0.620 26 A CB -0.414 18.625 19.000 0.065 0.000 0.822 26 A HN 0.194 nan 8.150 nan 0.000 0.443 27 E N -0.151 120.131 120.200 0.137 0.000 2.150 27 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 27 E C 1.962 178.726 176.600 0.274 0.000 0.985 27 E CA 0.831 57.358 56.400 0.212 0.000 0.814 27 E CB -0.353 29.512 29.700 0.276 0.000 0.752 27 E HN 0.745 nan 8.360 nan 0.000 0.466 28 I N 1.066 121.776 120.570 0.234 0.000 2.202 28 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 28 I C 2.854 179.051 176.117 0.134 0.000 1.091 28 I CA 1.166 62.591 61.300 0.209 0.000 1.368 28 I CB -0.288 37.831 38.000 0.198 0.000 1.058 28 I HN 0.111 nan 8.210 nan 0.000 0.410 29 Q N 1.282 121.152 119.800 0.118 0.000 2.061 29 Q HA -0.311 4.029 4.340 -0.001 0.000 0.204 29 Q C 2.144 178.181 176.000 0.062 0.000 0.984 29 Q CA 2.222 58.077 55.803 0.085 0.000 0.846 29 Q CB -0.167 28.614 28.738 0.071 0.000 0.902 29 Q HN 0.529 nan 8.270 nan 0.000 0.421 30 E N -0.260 119.977 120.200 0.061 0.000 2.077 30 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 30 E C 2.152 178.750 176.600 -0.004 0.000 0.989 30 E CA 1.137 57.558 56.400 0.036 0.000 0.800 30 E CB -0.051 29.676 29.700 0.045 0.000 0.746 30 E HN 0.146 nan 8.360 nan 0.000 0.452 31 R N 0.321 120.793 120.500 -0.048 0.000 2.075 31 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 31 R C 2.175 178.421 176.300 -0.091 0.000 1.126 31 R CA 1.409 57.395 56.100 -0.191 0.000 0.963 31 R CB -0.725 29.266 30.300 -0.514 0.000 0.858 31 R HN 0.135 nan 8.270 nan 0.000 0.435 32 V N 1.040 120.953 119.914 -0.001 0.000 2.295 32 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 32 V C 2.400 178.560 176.094 0.110 0.000 1.049 32 V CA 2.208 64.559 62.300 0.085 0.000 1.024 32 V CB -0.555 31.338 31.823 0.117 0.000 0.648 32 V HN 0.406 nan 8.190 nan 0.000 0.447 33 K N -0.045 120.404 120.400 0.082 0.000 2.057 33 K HA -0.236 4.084 4.320 -0.001 0.000 0.207 33 K C 1.835 178.527 176.600 0.153 0.000 1.049 33 K CA 2.008 58.364 56.287 0.116 0.000 0.931 33 K CB -0.249 32.292 32.500 0.069 0.000 0.714 33 K HN 0.433 nan 8.250 nan 0.000 0.440 34 D N 0.005 120.446 120.400 0.068 0.000 2.117 34 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 34 D C 1.791 178.108 176.300 0.027 0.000 0.987 34 D CA 1.484 55.501 54.000 0.029 0.000 0.829 34 D CB -0.471 40.307 40.800 -0.036 0.000 0.961 34 D HN 0.273 nan 8.370 nan 0.000 0.460 35 T N 0.486 115.067 114.554 0.044 0.000 2.708 35 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 35 T C 1.649 176.419 174.700 0.116 0.000 1.037 35 T CA 0.978 63.104 62.100 0.043 0.000 1.146 35 T CB -0.353 68.596 68.868 0.135 0.000 0.865 35 T HN 0.381 nan 8.240 nan 0.000 0.435 36 W N 2.337 123.657 121.300 0.035 0.000 2.335 36 W HA -0.151 4.508 4.660 -0.001 0.000 0.311 36 W C 1.770 178.363 176.519 0.122 0.000 1.213 36 W CA 1.254 58.648 57.345 0.081 0.000 1.274 36 W CB -0.229 29.229 29.460 -0.003 0.000 1.148 36 W HN 0.203 nan 8.180 nan 0.000 0.498 37 E N 0.536 120.788 120.200 0.087 0.000 2.110 37 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 37 E C 2.099 178.629 176.600 -0.118 0.000 0.988 37 E CA 1.470 57.850 56.400 -0.032 0.000 0.804 37 E CB -0.706 29.041 29.700 0.078 0.000 0.745 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 Q N -0.309 119.430 119.800 -0.102 0.000 2.170 38 Q HA -0.119 4.221 4.340 -0.001 0.000 0.203 38 Q C 1.997 177.872 176.000 -0.208 0.000 0.976 38 Q CA 0.819 56.537 55.803 -0.141 0.000 0.858 38 Q CB 0.052 28.703 28.738 -0.145 0.000 0.907 38 Q HN 0.156 nan 8.270 nan 0.000 0.433 39 L N -1.823 119.255 121.223 -0.242 0.000 2.202 39 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 39 L C 1.354 177.831 176.870 -0.655 0.000 1.083 39 L CA 1.456 56.064 54.840 -0.387 0.000 0.790 39 L CB -0.036 41.837 42.059 -0.310 0.000 0.942 39 L HN 0.103 nan 8.230 nan 0.000 0.452 40 F N -1.057 118.521 119.950 -0.619 0.000 2.678 40 F HA 0.387 4.914 4.527 -0.001 0.000 0.305 40 F C 1.536 177.133 175.800 -0.339 0.000 1.090 40 F CA -0.342 57.293 58.000 -0.608 0.000 1.272 40 F CB -0.164 38.009 39.000 -1.379 0.000 1.060 40 F HN -0.024 nan 8.300 nan 0.000 0.576 41 G N -0.064 108.628 108.800 -0.181 0.000 2.588 41 G HA2 0.215 4.174 3.960 -0.001 0.000 0.281 41 G HA3 0.215 4.174 3.960 -0.001 0.000 0.281 41 G C -0.704 174.124 174.900 -0.121 0.000 1.236 41 G CA -0.457 44.587 45.100 -0.093 0.000 0.969 41 G HN 0.163 nan 8.290 nan 0.000 0.504 42 D N -1.240 119.112 120.400 -0.081 0.000 2.631 42 D HA 0.066 4.706 4.640 -0.001 0.000 0.227 42 D C -0.246 176.002 176.300 -0.088 0.000 1.146 42 D CA -0.500 53.441 54.000 -0.097 0.000 1.009 42 D CB -0.359 40.408 40.800 -0.056 0.000 1.057 42 D HN 0.395 nan 8.370 nan 0.000 0.509 43 N N 2.184 120.813 118.700 -0.118 0.000 2.607 43 N HA 0.192 4.932 4.740 -0.001 0.000 0.271 43 N C -2.654 172.800 175.510 -0.094 0.000 1.142 43 N CA -1.210 51.787 53.050 -0.089 0.000 0.810 43 N CB 1.896 40.335 38.487 -0.080 0.000 1.306 43 N HN 0.027 nan 8.380 nan 0.000 0.536 48 I N 0.331 120.658 120.570 -0.404 0.000 4.439 48 I HA 0.295 4.464 4.170 -0.001 0.000 0.331 48 I C -0.478 175.431 176.117 -0.347 0.000 1.345 48 I CA -0.451 60.708 61.300 -0.235 0.000 1.193 48 I CB 0.387 38.349 38.000 -0.065 0.000 1.221 48 I HN 0.424 nan 8.210 nan 0.000 0.429 49 Y N 2.337 122.140 120.300 -0.827 0.000 2.330 49 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 49 Y C -1.596 173.799 175.900 -0.841 0.000 1.036 49 Y CA -1.225 56.439 58.100 -0.726 0.000 1.125 49 Y CB 0.808 38.743 38.460 -0.875 0.000 1.194 49 Y HN 0.017 nan 8.280 nan 0.000 0.469 50 Y N 3.877 123.505 120.300 -1.120 0.000 2.376 50 Y HA 0.361 4.911 4.550 -0.001 0.000 0.340 50 Y C -0.181 174.960 175.900 -1.266 0.000 0.965 50 Y CA -1.031 56.402 58.100 -1.112 0.000 1.078 50 Y CB 1.705 39.550 38.460 -1.026 0.000 1.193 50 Y HN 0.587 nan 8.280 nan 0.000 0.452 51 E N 2.104 121.862 120.200 -0.738 0.000 2.216 51 E HA 0.624 4.973 4.350 -0.001 0.000 0.279 51 E C -1.464 175.010 176.600 -0.211 0.000 0.997 51 E CA -0.582 55.556 56.400 -0.437 0.000 0.817 51 E CB 1.188 30.745 29.700 -0.238 0.000 1.096 51 E HN 0.400 nan 8.360 nan 0.000 0.393 52 V N 4.269 124.135 119.914 -0.079 0.000 2.483 52 V HA 0.557 4.677 4.120 -0.001 0.000 0.297 52 V C 0.680 176.821 176.094 0.078 0.000 1.027 52 V CA 0.069 62.391 62.300 0.036 0.000 0.855 52 V CB 0.805 32.725 31.823 0.161 0.000 0.995 52 V HN 1.038 nan 8.190 nan 0.000 0.424 53 G N 4.403 113.238 108.800 0.059 0.000 2.564 53 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.273 53 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.273 53 G C 0.215 175.151 174.900 0.059 0.000 1.242 53 G CA 0.590 45.727 45.100 0.061 0.000 0.951 53 G HN 0.657 nan 8.290 nan 0.000 0.564 54 D N 1.091 121.530 120.400 0.065 0.000 2.431 54 D HA 0.220 4.860 4.640 -0.001 0.000 0.213 54 D C 1.016 177.365 176.300 0.081 0.000 1.130 54 D CA 0.967 55.004 54.000 0.062 0.000 0.834 54 D CB 0.298 41.123 40.800 0.042 0.000 0.985 54 D HN 0.521 nan 8.370 nan 0.000 0.504 55 D N -0.632 119.836 120.400 0.114 0.000 2.523 55 D HA 0.080 4.720 4.640 -0.001 0.000 0.269 55 D C 0.358 176.790 176.300 0.221 0.000 1.374 55 D CA -0.076 54.015 54.000 0.151 0.000 0.820 55 D CB 0.077 40.961 40.800 0.139 0.000 1.211 55 D HN 0.068 nan 8.370 nan 0.000 0.502 56 L N -0.190 121.166 121.223 0.222 0.000 2.309 56 L HA 0.909 5.248 4.340 -0.001 0.000 0.261 56 L C 0.137 177.158 176.870 0.252 0.000 1.021 56 L CA -0.767 54.262 54.840 0.315 0.000 0.823 56 L CB 2.435 44.723 42.059 0.382 0.000 1.366 56 L HN 0.146 nan 8.230 nan 0.000 0.423 57 G N 0.316 109.281 108.800 0.275 0.000 2.519 57 G HA2 0.548 4.508 3.960 -0.001 0.000 0.292 57 G HA3 0.548 4.508 3.960 -0.001 0.000 0.292 57 G C -2.353 172.533 174.900 -0.023 0.000 1.507 57 G CA -0.444 44.667 45.100 0.018 0.000 0.806 57 G HN 0.607 nan 8.290 nan 0.000 0.523 58 Y N -1.457 118.728 120.300 -0.192 0.000 2.656 58 Y HA 0.802 5.352 4.550 -0.001 0.000 0.334 58 Y C -1.815 174.042 175.900 -0.072 0.000 1.179 58 Y CA -1.837 56.088 58.100 -0.292 0.000 1.050 58 Y CB 1.051 38.916 38.460 -0.992 0.000 1.308 58 Y HN 0.516 nan 8.280 nan 0.000 0.456 59 L N 2.937 124.298 121.223 0.231 0.000 2.282 59 L HA 0.534 4.874 4.340 -0.001 0.000 0.288 59 L C -0.759 176.210 176.870 0.165 0.000 1.033 59 L CA -0.541 54.422 54.840 0.205 0.000 0.807 59 L CB 1.438 43.628 42.059 0.219 0.000 1.209 59 L HN 0.706 nan 8.230 nan 0.000 0.423 60 L N 3.682 125.027 121.223 0.202 0.000 2.275 60 L HA 0.377 4.717 4.340 -0.001 0.000 0.288 60 L C -0.076 176.625 176.870 -0.282 0.000 1.046 60 L CA -0.067 54.775 54.840 0.004 0.000 0.805 60 L CB 1.075 43.207 42.059 0.122 0.000 1.193 60 L HN 0.502 nan 8.230 nan 0.000 0.426 61 D N 2.956 123.009 120.400 -0.579 0.000 2.416 61 D HA -0.022 4.618 4.640 -0.001 0.000 0.240 61 D C 1.210 177.351 176.300 -0.265 0.000 1.250 61 D CA 0.533 54.006 54.000 -0.879 0.000 0.967 61 D CB 0.916 41.309 40.800 -0.678 0.000 1.059 61 D HN 0.807 nan 8.370 nan 0.000 0.512 62 T N 0.373 114.889 114.554 -0.064 0.000 2.778 62 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 62 T C 1.848 176.570 174.700 0.036 0.000 1.050 62 T CA 1.223 63.342 62.100 0.032 0.000 1.137 62 T CB -0.279 68.659 68.868 0.118 0.000 0.860 62 T HN 0.332 nan 8.240 nan 0.000 0.468 63 G N 1.294 110.142 108.800 0.080 0.000 2.408 63 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.215 63 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.215 63 G C 1.612 176.541 174.900 0.047 0.000 1.156 63 G CA 0.193 45.346 45.100 0.089 0.000 0.793 63 G HN 0.527 nan 8.290 nan 0.000 0.535 64 N N 0.408 119.118 118.700 0.017 0.000 2.280 64 N HA 0.139 4.879 4.740 -0.001 0.000 0.192 64 N C 0.562 176.039 175.510 -0.054 0.000 1.109 64 N CA -0.071 52.978 53.050 -0.001 0.000 0.855 64 N CB 0.534 39.031 38.487 0.017 0.000 0.974 64 N HN 0.211 nan 8.380 nan 0.000 0.482 65 L N 1.630 122.805 121.223 -0.079 0.000 3.678 65 L HA -0.256 4.084 4.340 -0.001 0.000 0.425 65 L C -0.723 176.055 176.870 -0.153 0.000 1.240 65 L CA 0.699 55.473 54.840 -0.110 0.000 0.876 65 L CB -1.819 40.193 42.059 -0.078 0.000 1.766 65 L HN 0.323 nan 8.230 nan 0.000 0.917 66 D N -1.979 118.302 120.400 -0.199 0.000 2.626 66 D HA 0.656 5.296 4.640 -0.001 0.000 0.278 66 D C -0.475 175.643 176.300 -0.303 0.000 1.211 66 D CA -0.583 53.273 54.000 -0.239 0.000 0.903 66 D CB 1.961 42.621 40.800 -0.232 0.000 1.408 66 D HN -0.178 nan 8.370 nan 0.000 0.454 67 V N 0.420 120.154 119.914 -0.299 0.000 2.384 67 V HA 0.534 4.653 4.120 -0.001 0.000 0.287 67 V C 0.093 176.085 176.094 -0.170 0.000 1.020 67 V CA -0.684 61.434 62.300 -0.304 0.000 0.850 67 V CB 1.109 32.633 31.823 -0.497 0.000 0.987 67 V HN 0.396 nan 8.190 nan 0.000 0.436 68 R N 1.874 122.306 120.500 -0.114 0.000 2.732 68 R HA 0.431 4.771 4.340 -0.001 0.000 0.278 68 R C 1.267 177.625 176.300 0.096 0.000 0.976 68 R CA -0.222 55.880 56.100 0.003 0.000 0.963 68 R CB 1.678 32.022 30.300 0.074 0.000 1.150 68 R HN 0.825 nan 8.270 nan 0.000 0.478 69 T N -2.334 112.324 114.554 0.172 0.000 2.881 69 T HA -0.207 4.143 4.350 -0.001 0.000 0.270 69 T C 1.506 176.110 174.700 -0.159 0.000 1.068 69 T CA 1.335 63.531 62.100 0.160 0.000 1.131 69 T CB -0.069 68.978 68.868 0.299 0.000 0.871 69 T HN 0.720 nan 8.240 nan 0.000 0.479 70 E N 1.727 121.839 120.200 -0.146 0.000 2.058 70 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 70 E C 2.487 178.742 176.600 -0.575 0.000 0.997 70 E CA 1.448 57.574 56.400 -0.456 0.000 0.801 70 E CB -0.867 28.672 29.700 -0.269 0.000 0.746 70 E HN 0.612 nan 8.360 nan 0.000 0.450 71 G N 0.751 109.505 108.800 -0.078 0.000 2.402 71 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 71 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 71 G C 1.558 176.557 174.900 0.165 0.000 1.162 71 G CA 0.764 45.977 45.100 0.187 0.000 0.777 71 G HN 0.160 nan 8.290 nan 0.000 0.539 72 M N 2.084 121.761 119.600 0.129 0.000 2.132 72 M HA -0.061 4.418 4.480 -0.001 0.000 0.263 72 M C 2.972 179.411 176.300 0.233 0.000 1.065 72 M CA 1.710 57.162 55.300 0.254 0.000 1.122 72 M CB -1.250 31.596 32.600 0.411 0.000 1.365 72 M HN 0.423 nan 8.290 nan 0.000 0.411 73 S N -0.167 115.444 115.700 -0.147 0.000 2.383 73 S HA -0.146 4.324 4.470 -0.001 0.000 0.227 73 S C 2.014 176.738 174.600 0.206 0.000 1.026 73 S CA 0.860 58.891 58.200 -0.282 0.000 0.981 73 S CB -0.789 61.847 63.200 -0.939 0.000 0.818 73 S HN 0.312 nan 8.310 nan 0.000 0.472 74 Y N 2.673 123.005 120.300 0.054 0.000 2.145 74 Y HA 0.110 4.660 4.550 -0.001 0.000 0.286 74 Y C 3.002 179.069 175.900 0.277 0.000 1.145 74 Y CA 0.229 58.462 58.100 0.222 0.000 1.148 74 Y CB -1.485 37.049 38.460 0.124 0.000 0.981 74 Y HN 0.400 nan 8.280 nan 0.000 0.507 75 G N -0.615 108.434 108.800 0.415 0.000 2.440 75 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 75 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 75 G C 1.780 176.880 174.900 0.333 0.000 1.154 75 G CA 1.117 46.462 45.100 0.408 0.000 0.767 75 G HN 0.319 nan 8.290 nan 0.000 0.552 76 M N -0.710 119.047 119.600 0.261 0.000 2.132 76 M HA 0.042 4.521 4.480 -0.001 0.000 0.263 76 M C 2.524 179.074 176.300 0.416 0.000 1.065 76 M CA 1.405 56.771 55.300 0.110 0.000 1.122 76 M CB -0.207 32.281 32.600 -0.187 0.000 1.365 76 M HN 0.306 nan 8.290 nan 0.000 0.411 77 M N 0.464 120.355 119.600 0.485 0.000 2.117 77 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 77 M C 1.951 178.503 176.300 0.419 0.000 1.065 77 M CA 1.966 57.604 55.300 0.563 0.000 1.114 77 M CB -0.302 32.773 32.600 0.791 0.000 1.361 77 M HN 0.177 nan 8.290 nan 0.000 0.408 78 M N -0.636 119.176 119.600 0.354 0.000 2.086 78 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 78 M C 2.215 178.572 176.300 0.095 0.000 1.067 78 M CA 1.851 57.258 55.300 0.178 0.000 1.116 78 M CB -0.789 31.909 32.600 0.164 0.000 1.348 78 M HN 0.439 nan 8.290 nan 0.000 0.407 79 A N -0.459 122.465 122.820 0.174 0.000 1.902 79 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 79 A C 2.317 180.011 177.584 0.183 0.000 1.181 79 A CA 1.917 54.049 52.037 0.159 0.000 0.623 79 A CB -1.132 18.056 19.000 0.314 0.000 0.818 79 A HN 0.344 nan 8.150 nan 0.000 0.443 80 V N -0.302 119.786 119.914 0.290 0.000 2.515 80 V HA -0.192 3.928 4.120 -0.001 0.000 0.250 80 V C 2.407 178.322 176.094 -0.298 0.000 1.058 80 V CA 2.260 64.523 62.300 -0.061 0.000 1.064 80 V CB -0.544 31.127 31.823 -0.253 0.000 0.675 80 V HN 0.581 nan 8.190 nan 0.000 0.461 81 Q N -0.801 118.945 119.800 -0.090 0.000 2.167 81 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 81 Q C 1.900 177.789 176.000 -0.185 0.000 0.970 81 Q CA 1.237 57.009 55.803 -0.053 0.000 0.855 81 Q CB -0.275 28.475 28.738 0.021 0.000 0.911 81 Q HN 0.502 nan 8.270 nan 0.000 0.438 82 M N 0.075 119.490 119.600 -0.309 0.000 2.495 82 M HA 0.023 4.503 4.480 -0.001 0.000 0.237 82 M C -0.233 175.841 176.300 -0.377 0.000 1.131 82 M CA 0.243 55.242 55.300 -0.501 0.000 1.032 82 M CB -0.509 31.420 32.600 -1.117 0.000 1.513 82 M HN 0.065 nan 8.290 nan 0.000 0.488 83 D N 2.088 122.348 120.400 -0.235 0.000 2.699 83 D HA -0.167 4.473 4.640 -0.001 0.000 0.239 83 D C -0.576 175.715 176.300 -0.016 0.000 1.136 83 D CA 0.457 54.429 54.000 -0.046 0.000 0.668 83 D CB -0.191 40.529 40.800 -0.133 0.000 1.060 83 D HN 0.138 nan 8.370 nan 0.000 0.429 84 R N 1.048 121.550 120.500 0.004 0.000 2.477 84 R HA 0.188 4.527 4.340 -0.001 0.000 0.285 84 R C 1.353 177.551 176.300 -0.169 0.000 1.415 84 R CA -0.467 55.576 56.100 -0.095 0.000 1.446 84 R CB 0.742 31.002 30.300 -0.066 0.000 1.110 84 R HN 0.271 nan 8.270 nan 0.000 0.590 85 K N 1.431 121.431 120.400 -0.667 0.000 2.147 85 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 85 K C 1.080 177.463 176.600 -0.361 0.000 1.049 85 K CA 1.977 57.580 56.287 -1.141 0.000 0.936 85 K CB 0.371 31.826 32.500 -1.741 0.000 0.722 85 K HN 0.401 nan 8.250 nan 0.000 0.446 86 D N 0.864 121.132 120.400 -0.219 0.000 2.097 86 D HA -0.222 4.417 4.640 -0.001 0.000 0.195 86 D C 1.957 178.311 176.300 0.089 0.000 0.989 86 D CA 1.311 55.279 54.000 -0.052 0.000 0.827 86 D CB -0.516 40.266 40.800 -0.031 0.000 0.966 86 D HN 0.354 nan 8.370 nan 0.000 0.456 87 I N -0.427 120.201 120.570 0.098 0.000 2.286 87 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 87 I C 2.505 178.761 176.117 0.232 0.000 1.104 87 I CA 0.637 62.014 61.300 0.128 0.000 1.397 87 I CB -0.351 37.626 38.000 -0.037 0.000 1.072 87 I HN -0.133 nan 8.210 nan 0.000 0.417 88 F N 2.289 122.309 119.950 0.117 0.000 2.065 88 F HA -0.327 4.199 4.527 -0.001 0.000 0.298 88 F C 2.169 178.194 175.800 0.375 0.000 1.112 88 F CA 2.040 60.186 58.000 0.243 0.000 1.212 88 F CB -0.195 38.962 39.000 0.261 0.000 0.975 88 F HN 0.090 nan 8.300 nan 0.000 0.476 89 D N -0.140 120.640 120.400 0.633 0.000 2.144 89 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 89 D C 2.392 179.042 176.300 0.583 0.000 0.984 89 D CA 1.109 55.538 54.000 0.714 0.000 0.834 89 D CB -0.348 40.657 40.800 0.341 0.000 0.955 89 D HN 0.327 nan 8.370 nan 0.000 0.465 90 R N 0.053 120.799 120.500 0.409 0.000 2.081 90 R HA -0.028 4.312 4.340 -0.001 0.000 0.235 90 R C 2.489 179.045 176.300 0.426 0.000 1.131 90 R CA 0.777 57.109 56.100 0.386 0.000 0.960 90 R CB -0.208 30.309 30.300 0.361 0.000 0.856 90 R HN 0.241 nan 8.270 nan 0.000 0.436 91 I N -0.656 120.159 120.570 0.408 0.000 2.202 91 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 91 I C 2.386 178.760 176.117 0.428 0.000 1.091 91 I CA 1.122 62.657 61.300 0.391 0.000 1.368 91 I CB -0.398 37.786 38.000 0.307 0.000 1.058 91 I HN 0.414 nan 8.210 nan 0.000 0.410 92 W N 2.248 123.627 121.300 0.132 0.000 2.363 92 W HA -0.272 4.387 4.660 -0.001 0.000 0.296 92 W C 2.286 178.877 176.519 0.121 0.000 1.212 92 W CA 1.568 58.952 57.345 0.065 0.000 1.260 92 W CB -0.163 29.346 29.460 0.082 0.000 1.131 92 W HN 0.203 nan 8.180 nan 0.000 0.530 93 N N 0.009 118.825 118.700 0.193 0.000 2.120 93 N HA -0.259 4.481 4.740 -0.001 0.000 0.188 93 N C 1.531 177.064 175.510 0.037 0.000 1.024 93 N CA 2.218 55.273 53.050 0.009 0.000 0.852 93 N CB -1.250 37.411 38.487 0.290 0.000 1.003 93 N HN 0.287 nan 8.380 nan 0.000 0.424 94 W N 0.896 122.224 121.300 0.048 0.000 2.358 94 W HA -0.121 4.539 4.660 -0.001 0.000 0.303 94 W C 2.209 178.731 176.519 0.004 0.000 1.208 94 W CA 1.885 59.269 57.345 0.066 0.000 1.274 94 W CB -0.602 28.967 29.460 0.182 0.000 1.138 94 W HN -0.031 nan 8.180 nan 0.000 0.515 95 T N 0.677 115.445 114.554 0.357 0.000 2.652 95 T HA -0.263 4.087 4.350 -0.001 0.000 0.267 95 T C 1.819 176.499 174.700 -0.032 0.000 1.039 95 T CA 1.825 64.048 62.100 0.206 0.000 1.153 95 T CB -0.431 68.475 68.868 0.064 0.000 0.863 95 T HN -0.010 nan 8.240 nan 0.000 0.428 96 M N 0.838 120.208 119.600 -0.383 0.000 2.175 96 M HA 0.031 4.510 4.480 -0.001 0.000 0.264 96 M C 2.228 178.376 176.300 -0.253 0.000 1.063 96 M CA 1.342 56.388 55.300 -0.422 0.000 1.119 96 M CB -0.839 31.256 32.600 -0.842 0.000 1.377 96 M HN 0.216 nan 8.290 nan 0.000 0.415 97 K N 0.169 120.408 120.400 -0.269 0.000 2.062 97 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 97 K C 1.242 177.662 176.600 -0.300 0.000 1.051 97 K CA 1.575 57.702 56.287 -0.267 0.000 0.941 97 K CB 0.137 32.468 32.500 -0.283 0.000 0.719 97 K HN 0.412 nan 8.250 nan 0.000 0.440 98 N N -1.126 117.329 118.700 -0.408 0.000 2.348 98 N HA 0.119 4.858 4.740 -0.001 0.000 0.183 98 N C 1.358 176.738 175.510 -0.216 0.000 1.094 98 N CA 0.226 53.002 53.050 -0.456 0.000 0.885 98 N CB 0.448 38.317 38.487 -1.030 0.000 1.065 98 N HN 0.079 nan 8.380 nan 0.000 0.472 99 M N -0.696 118.885 119.600 -0.033 0.000 2.615 99 M HA 0.127 4.607 4.480 -0.001 0.000 0.262 99 M C -0.076 176.279 176.300 0.091 0.000 1.198 99 M CA -0.028 55.353 55.300 0.136 0.000 1.165 99 M CB 0.193 33.021 32.600 0.379 0.000 1.310 99 M HN 0.064 nan 8.290 nan 0.000 0.494 100 Y N 2.606 122.854 120.300 -0.087 0.000 2.620 100 Y HA 0.125 4.675 4.550 -0.001 0.000 0.330 100 Y C -0.310 175.340 175.900 -0.417 0.000 1.186 100 Y CA 0.310 58.122 58.100 -0.481 0.000 1.467 100 Y CB 0.318 38.479 38.460 -0.497 0.000 1.262 100 Y HN 0.070 nan 8.280 nan 0.000 0.550 101 M N 6.143 125.052 119.600 -1.152 0.000 2.180 101 M HA 0.176 4.656 4.480 -0.001 0.000 0.350 101 M C 0.844 176.533 176.300 -1.018 0.000 1.125 101 M CA -0.221 54.509 55.300 -0.950 0.000 1.031 101 M CB 1.522 33.670 32.600 -0.754 0.000 1.623 101 M HN 0.803 nan 8.290 nan 0.000 0.451 102 T N -1.310 112.850 114.554 -0.656 0.000 3.022 102 T HA 0.281 4.631 4.350 -0.001 0.000 0.250 102 T C 0.346 174.856 174.700 -0.317 0.000 1.060 102 T CA 0.063 61.922 62.100 -0.403 0.000 1.013 102 T CB 0.195 68.941 68.868 -0.204 0.000 0.982 102 T HN 0.671 nan 8.240 nan 0.000 0.508 103 E N 0.223 120.173 120.200 -0.416 0.000 2.359 103 E HA 0.611 4.960 4.350 -0.001 0.000 0.266 103 E C 0.004 176.489 176.600 -0.192 0.000 0.920 103 E CA -0.988 55.270 56.400 -0.237 0.000 0.788 103 E CB 1.917 31.562 29.700 -0.091 0.000 1.279 103 E HN 0.397 nan 8.360 nan 0.000 0.438 104 G N -0.391 108.471 108.800 0.105 0.000 2.757 104 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.638 104 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.638 104 G C 0.383 175.314 174.900 0.051 0.000 1.344 104 G CA -0.342 44.901 45.100 0.239 0.000 0.855 104 G HN 0.517 nan 8.290 nan 0.000 0.537 105 V N 0.021 119.942 119.914 0.011 0.000 2.720 105 V HA -0.040 4.079 4.120 -0.001 0.000 0.256 105 V C 1.870 177.852 176.094 -0.187 0.000 1.082 105 V CA 2.937 65.161 62.300 -0.126 0.000 1.101 105 V CB -0.641 31.056 31.823 -0.209 0.000 0.693 105 V HN 0.694 nan 8.190 nan 0.000 0.479 106 H N -0.195 118.944 119.070 0.115 0.000 2.507 106 H HA 0.574 5.129 4.556 -0.001 0.000 0.294 106 H C 0.819 176.083 175.328 -0.107 0.000 1.064 106 H CA 0.144 56.274 56.048 0.137 0.000 1.138 106 H CB 0.054 29.960 29.762 0.239 0.000 1.515 106 H HN 0.480 nan 8.280 nan 0.000 0.547 107 A N 0.628 123.359 122.820 -0.147 0.000 2.546 107 A HA 0.379 4.699 4.320 -0.001 0.000 0.243 107 A C 1.592 178.923 177.584 -0.423 0.000 1.063 107 A CA 0.916 52.752 52.037 -0.335 0.000 0.757 107 A CB -0.431 18.417 19.000 -0.254 0.000 0.991 107 A HN 0.706 nan 8.150 nan 0.000 0.503 108 G N 0.513 108.952 108.800 -0.603 0.000 2.213 108 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 108 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 108 G C 0.012 174.685 174.900 -0.380 0.000 0.992 108 G CA 0.422 45.265 45.100 -0.428 0.000 0.632 108 G HN 0.786 nan 8.290 nan 0.000 0.511 109 Y N -0.497 119.624 120.300 -0.298 0.000 2.654 109 Y HA 0.810 5.359 4.550 -0.000 0.000 0.327 109 Y C 0.242 175.898 175.900 -0.408 0.000 1.122 109 Y CA -2.046 55.973 58.100 -0.136 0.000 1.227 109 Y CB 0.636 39.125 38.460 0.048 0.000 1.370 109 Y HN 0.015 nan 8.280 nan 0.000 0.528 110 F N 0.297 120.422 119.950 0.292 0.000 2.444 110 F HA 0.632 5.159 4.527 -0.001 0.000 0.342 110 F C 0.279 176.181 175.800 0.170 0.000 1.121 110 F CA -1.333 56.789 58.000 0.204 0.000 0.997 110 F CB 1.037 40.242 39.000 0.342 0.000 1.130 110 F HN 0.483 nan 8.300 nan 0.000 0.454 111 A N 4.897 127.844 122.820 0.210 0.000 2.548 111 A HA -0.048 4.271 4.320 -0.001 0.000 0.247 111 A C 1.158 178.894 177.584 0.252 0.000 1.067 111 A CA -0.325 51.819 52.037 0.179 0.000 0.757 111 A CB -0.118 18.925 19.000 0.071 0.000 0.996 111 A HN 1.096 nan 8.150 nan 0.000 0.504 112 W N 2.672 124.039 121.300 0.112 0.000 2.402 112 W HA 0.045 4.705 4.660 -0.001 0.000 0.286 112 W C 0.125 176.702 176.519 0.096 0.000 1.221 112 W CA 0.956 58.355 57.345 0.090 0.000 1.257 112 W CB -0.511 28.955 29.460 0.011 0.000 1.120 112 W HN 0.678 nan 8.180 nan 0.000 0.551 113 S N 0.292 115.489 115.700 -0.838 0.000 2.614 113 S HA 0.570 5.040 4.470 -0.001 0.000 0.288 113 S C -1.147 173.211 174.600 -0.404 0.000 1.137 113 S CA -0.453 57.218 58.200 -0.880 0.000 0.992 113 S CB 0.983 63.138 63.200 -1.742 0.000 1.026 113 S HN 0.135 nan 8.310 nan 0.000 0.486 114 C N 3.594 122.776 119.300 -0.196 0.000 2.889 114 C HA 0.655 5.114 4.460 -0.001 0.000 0.307 114 C C -0.358 174.596 174.990 -0.061 0.000 1.251 114 C CA -0.834 58.157 59.018 -0.045 0.000 1.593 114 C CB 2.017 29.852 27.740 0.159 0.000 2.104 114 C HN 0.839 nan 8.230 nan 0.000 0.476 115 Q N 1.100 120.879 119.800 -0.034 0.000 2.317 115 Q HA 0.212 4.552 4.340 -0.001 0.000 0.229 115 Q C -1.651 174.325 176.000 -0.040 0.000 0.984 115 Q CA -1.464 54.299 55.803 -0.067 0.000 0.911 115 Q CB 0.382 29.089 28.738 -0.052 0.000 1.217 115 Q HN 0.396 nan 8.270 nan 0.000 0.501 116 P HA -0.163 nan 4.420 nan 0.000 0.219 116 P C 0.293 177.610 177.300 0.028 0.000 1.146 116 P CA 1.397 64.337 63.100 -0.266 0.000 0.808 116 P CB 0.200 31.741 31.700 -0.265 0.000 0.779 117 D N -2.283 118.145 120.400 0.047 0.000 2.349 117 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 117 D C 1.472 177.785 176.300 0.023 0.000 1.029 117 D CA 0.746 54.786 54.000 0.066 0.000 0.879 117 D CB -0.784 40.025 40.800 0.014 0.000 0.906 117 D HN 0.227 nan 8.370 nan 0.000 0.528 118 G N -0.715 108.108 108.800 0.039 0.000 2.232 118 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.226 118 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.226 118 G C 0.468 175.272 174.900 -0.160 0.000 0.996 118 G CA 0.084 45.030 45.100 -0.258 0.000 0.626 118 G HN 0.435 nan 8.290 nan 0.000 0.509 119 T N 2.770 117.285 114.554 -0.065 0.000 2.902 119 T HA 0.371 4.721 4.350 -0.001 0.000 0.301 119 T C 0.581 175.273 174.700 -0.013 0.000 1.012 119 T CA 0.448 62.528 62.100 -0.034 0.000 1.151 119 T CB 0.852 69.708 68.868 -0.020 0.000 0.946 119 T HN 0.386 nan 8.240 nan 0.000 0.542 120 K N 3.373 123.790 120.400 0.028 0.000 2.322 120 K HA 0.152 4.471 4.320 -0.001 0.000 0.283 120 K C 0.921 177.555 176.600 0.057 0.000 1.042 120 K CA -0.526 55.800 56.287 0.064 0.000 0.958 120 K CB 0.483 33.093 32.500 0.183 0.000 0.984 120 K HN 0.428 nan 8.250 nan 0.000 0.473 121 N N 0.549 119.234 118.700 -0.026 0.000 2.373 121 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 121 N C -0.053 175.471 175.510 0.024 0.000 1.082 121 N CA 0.416 53.438 53.050 -0.046 0.000 0.885 121 N CB 0.633 39.026 38.487 -0.156 0.000 0.977 121 N HN 0.466 nan 8.380 nan 0.000 0.462 122 S N -1.455 114.306 115.700 0.101 0.000 2.567 122 S HA 0.333 4.802 4.470 -0.001 0.000 0.270 122 S C -1.644 173.233 174.600 0.462 0.000 1.152 122 S CA -0.554 57.795 58.200 0.250 0.000 0.835 122 S CB 0.152 63.559 63.200 0.344 0.000 1.115 122 S HN 0.093 nan 8.310 nan 0.000 0.459 123 W N 2.139 123.519 121.300 0.133 0.000 2.966 123 W HA 0.468 5.128 4.660 -0.001 0.000 0.406 123 W C 0.950 177.590 176.519 0.202 0.000 1.027 123 W CA -0.606 56.823 57.345 0.141 0.000 1.930 123 W CB 0.278 29.811 29.460 0.122 0.000 1.144 123 W HN 0.747 nan 8.180 nan 0.000 0.626 124 G N 2.123 111.139 108.800 0.361 0.000 2.371 124 G HA2 0.605 4.565 3.960 -0.001 0.000 0.326 124 G HA3 0.605 4.565 3.960 -0.001 0.000 0.326 124 G C -2.711 172.227 174.900 0.063 0.000 1.127 124 G CA -1.179 43.944 45.100 0.038 0.000 0.885 124 G HN -0.310 nan 8.290 nan 0.000 0.477 125 P HA 0.566 nan 4.420 nan 0.000 0.286 125 P C -1.068 176.106 177.300 -0.211 0.000 1.292 125 P CA -0.627 62.428 63.100 -0.074 0.000 0.842 125 P CB 2.268 33.872 31.700 -0.160 0.000 1.207 126 A N 1.259 124.016 122.820 -0.106 0.000 2.363 126 A HA 0.522 4.842 4.320 -0.001 0.000 0.296 126 A C -1.960 175.470 177.584 -0.256 0.000 1.237 126 A CA -1.737 50.151 52.037 -0.248 0.000 0.773 126 A CB 0.598 19.520 19.000 -0.130 0.000 1.153 126 A HN 0.220 nan 8.150 nan 0.000 0.473 127 P HA -0.243 nan 4.420 nan 0.000 0.217 127 P C 0.999 178.123 177.300 -0.293 0.000 1.148 127 P CA 1.885 64.811 63.100 -0.291 0.000 0.834 127 P CB 0.202 31.700 31.700 -0.336 0.000 0.783 128 D N -1.364 118.639 120.400 -0.661 0.000 2.264 128 D HA -0.085 4.555 4.640 -0.001 0.000 0.208 128 D C 2.058 178.262 176.300 -0.160 0.000 0.966 128 D CA 1.509 55.214 54.000 -0.492 0.000 0.864 128 D CB -1.331 38.947 40.800 -0.870 0.000 0.933 128 D HN 0.165 nan 8.370 nan 0.000 0.499 129 G N 0.616 109.285 108.800 -0.218 0.000 2.404 129 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.214 129 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.214 129 G C 1.628 176.420 174.900 -0.181 0.000 1.189 129 G CA 0.445 45.363 45.100 -0.304 0.000 0.789 129 G HN 0.193 nan 8.290 nan 0.000 0.533 130 E N 0.875 121.177 120.200 0.169 0.000 2.070 130 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 130 E C 2.548 179.403 176.600 0.425 0.000 1.004 130 E CA 1.631 58.301 56.400 0.450 0.000 0.805 130 E CB -0.219 29.760 29.700 0.465 0.000 0.744 130 E HN 0.814 nan 8.360 nan 0.000 0.451 131 E N -0.841 119.612 120.200 0.421 0.000 2.150 131 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 131 E C 1.729 178.657 176.600 0.547 0.000 0.985 131 E CA 1.007 57.753 56.400 0.578 0.000 0.814 131 E CB -0.476 29.620 29.700 0.660 0.000 0.752 131 E HN 0.383 nan 8.360 nan 0.000 0.466 132 Y N -0.058 120.427 120.300 0.309 0.000 2.263 132 Y HA -0.098 4.452 4.550 -0.001 0.000 0.292 132 Y C 1.954 177.996 175.900 0.236 0.000 1.130 132 Y CA 1.121 59.433 58.100 0.354 0.000 1.179 132 Y CB -0.103 38.488 38.460 0.218 0.000 0.998 132 Y HN -0.024 nan 8.280 nan 0.000 0.532 133 F N -0.526 119.594 119.950 0.282 0.000 2.095 133 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 133 F C 2.487 178.254 175.800 -0.056 0.000 1.104 133 F CA 1.120 59.142 58.000 0.036 0.000 1.232 133 F CB -1.336 37.618 39.000 -0.076 0.000 0.987 133 F HN 0.015 nan 8.300 nan 0.000 0.475 134 A N -0.214 122.733 122.820 0.212 0.000 1.865 134 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 134 A C 2.184 179.750 177.584 -0.031 0.000 1.191 134 A CA 1.823 53.824 52.037 -0.060 0.000 0.623 134 A CB -1.221 17.676 19.000 -0.172 0.000 0.826 134 A HN 0.335 nan 8.150 nan 0.000 0.444 135 L N -0.466 120.893 121.223 0.227 0.000 2.093 135 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 135 L C 2.718 179.393 176.870 -0.326 0.000 1.085 135 L CA 1.993 56.825 54.840 -0.013 0.000 0.755 135 L CB -0.764 40.989 42.059 -0.509 0.000 0.904 135 L HN 0.359 nan 8.230 nan 0.000 0.435 136 A N -0.648 122.144 122.820 -0.047 0.000 1.902 136 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 136 A C 2.259 179.896 177.584 0.088 0.000 1.181 136 A CA 1.981 54.107 52.037 0.148 0.000 0.623 136 A CB -0.845 18.380 19.000 0.375 0.000 0.818 136 A HN 0.481 nan 8.150 nan 0.000 0.443 137 L N -2.121 119.076 121.223 -0.042 0.000 2.093 137 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 137 L C 2.441 179.131 176.870 -0.301 0.000 1.085 137 L CA 1.079 55.807 54.840 -0.186 0.000 0.755 137 L CB -0.505 41.343 42.059 -0.350 0.000 0.904 137 L HN 0.346 nan 8.230 nan 0.000 0.435 138 F N -0.746 119.036 119.950 -0.280 0.000 2.134 138 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 138 F C 2.292 177.621 175.800 -0.786 0.000 1.097 138 F CA 1.214 58.902 58.000 -0.520 0.000 1.264 138 F CB -0.720 38.100 39.000 -0.300 0.000 1.001 138 F HN -0.054 nan 8.300 nan 0.000 0.479 139 F N 0.160 119.898 119.950 -0.353 0.000 2.134 139 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 139 F C 2.528 177.867 175.800 -0.768 0.000 1.097 139 F CA 0.660 58.410 58.000 -0.417 0.000 1.264 139 F CB -1.714 37.193 39.000 -0.155 0.000 1.001 139 F HN -0.042 nan 8.300 nan 0.000 0.479 140 A N -0.800 121.574 122.820 -0.743 0.000 1.877 140 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 140 A C 2.507 179.595 177.584 -0.826 0.000 1.186 140 A CA 2.036 53.255 52.037 -1.363 0.000 0.620 140 A CB -1.254 16.632 19.000 -1.857 0.000 0.822 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 S N -0.813 114.629 115.700 -0.431 0.000 2.370 141 S HA -0.242 4.227 4.470 -0.001 0.000 0.226 141 S C 1.834 176.419 174.600 -0.025 0.000 1.033 141 S CA 1.802 59.987 58.200 -0.025 0.000 1.011 141 S CB -0.630 62.584 63.200 0.023 0.000 0.852 141 S HN 0.792 nan 8.310 nan 0.000 0.457 142 H N -0.087 118.856 119.070 -0.212 0.000 2.389 142 H HA 0.109 4.664 4.556 -0.001 0.000 0.299 142 H C 2.611 177.791 175.328 -0.247 0.000 1.081 142 H CA 1.052 56.979 56.048 -0.203 0.000 1.345 142 H CB 0.084 29.721 29.762 -0.208 0.000 1.393 142 H HN 0.311 nan 8.280 nan 0.000 0.520 143 R N -0.076 120.172 120.500 -0.419 0.000 2.080 143 R HA -0.062 4.278 4.340 -0.001 0.000 0.222 143 R C 1.128 177.176 176.300 -0.420 0.000 1.107 143 R CA 0.966 56.675 56.100 -0.651 0.000 0.980 143 R CB 0.224 29.654 30.300 -1.450 0.000 0.879 143 R HN 0.445 nan 8.270 nan 0.000 0.439 144 W N 0.013 121.223 121.300 -0.150 0.000 2.975 144 W HA 0.396 5.056 4.660 -0.001 0.000 0.316 144 W C 0.421 176.959 176.519 0.032 0.000 1.131 144 W CA 0.325 57.625 57.345 -0.075 0.000 1.624 144 W CB -0.044 29.350 29.460 -0.109 0.000 1.038 144 W HN 0.151 nan 8.180 nan 0.000 0.571 145 G N 1.870 110.810 108.800 0.234 0.000 2.721 145 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 145 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 145 G C -0.849 174.230 174.900 0.299 0.000 1.236 145 G CA -0.932 44.296 45.100 0.212 0.000 0.786 145 G HN -0.103 nan 8.290 nan 0.000 0.616 146 D N 0.498 121.019 120.400 0.202 0.000 2.424 146 D HA 0.484 5.124 4.640 -0.001 0.000 0.244 146 D C 1.207 177.515 176.300 0.015 0.000 1.134 146 D CA 1.331 55.393 54.000 0.103 0.000 0.881 146 D CB 0.959 41.802 40.800 0.071 0.000 1.191 146 D HN 0.813 nan 8.370 nan 0.000 0.445 147 G N 1.483 110.204 108.800 -0.132 0.000 2.539 147 G HA2 0.065 4.025 3.960 -0.001 0.000 0.258 147 G HA3 0.065 4.025 3.960 -0.001 0.000 0.258 147 G C 0.620 175.518 174.900 -0.003 0.000 1.202 147 G CA -0.542 44.529 45.100 -0.049 0.000 0.851 147 G HN 0.381 nan 8.290 nan 0.000 0.556 148 D N -0.062 120.352 120.400 0.023 0.000 2.103 148 D HA -0.072 4.567 4.640 -0.001 0.000 0.199 148 D C 1.133 177.458 176.300 0.041 0.000 0.978 148 D CA 1.100 55.116 54.000 0.026 0.000 0.829 148 D CB 0.137 40.950 40.800 0.023 0.000 0.981 148 D HN 0.762 nan 8.370 nan 0.000 0.464 149 E N 1.491 121.739 120.200 0.080 0.000 2.259 149 E HA 0.258 4.608 4.350 -0.001 0.000 0.281 149 E C -0.436 176.239 176.600 0.126 0.000 1.027 149 E CA -0.544 55.916 56.400 0.101 0.000 0.838 149 E CB 1.076 30.853 29.700 0.128 0.000 1.066 149 E HN 0.008 nan 8.360 nan 0.000 0.401 150 Q N 2.662 122.472 119.800 0.017 0.000 2.394 150 Q HA 0.095 4.435 4.340 -0.001 0.000 0.248 150 Q C -1.520 174.344 176.000 -0.228 0.000 0.992 150 Q CA -1.517 54.235 55.803 -0.086 0.000 0.888 150 Q CB 0.588 29.269 28.738 -0.096 0.000 1.257 150 Q HN 0.579 nan 8.270 nan 0.000 0.462 151 P HA 0.049 nan 4.420 nan 0.000 0.249 151 P C -0.488 176.700 177.300 -0.187 0.000 1.544 151 P CA 0.306 63.197 63.100 -0.348 0.000 0.932 151 P CB 0.043 31.438 31.700 -0.508 0.000 1.524 152 F N 1.143 121.128 119.950 0.058 0.000 2.769 152 F HA 0.062 4.588 4.527 -0.001 0.000 0.304 152 F C 1.281 176.725 175.800 -0.592 0.000 1.158 152 F CA -0.279 57.603 58.000 -0.197 0.000 1.398 152 F CB -0.789 38.124 39.000 -0.145 0.000 1.094 152 F HN 0.040 nan 8.300 nan 0.000 0.553 153 N N -0.039 118.573 118.700 -0.146 0.000 3.124 153 N HA -0.069 4.671 4.740 -0.001 0.000 0.284 153 N C 0.629 176.111 175.510 -0.047 0.000 1.209 153 N CA -0.237 52.743 53.050 -0.117 0.000 1.149 153 N CB -0.645 37.826 38.487 -0.027 0.000 1.434 153 N HN 0.164 nan 8.380 nan 0.000 0.529 154 Y N 1.489 121.857 120.300 0.113 0.000 1.997 154 Y HA -0.372 4.177 4.550 -0.001 0.000 0.265 154 Y C 2.796 178.626 175.900 -0.117 0.000 1.193 154 Y CA 1.980 60.073 58.100 -0.012 0.000 1.106 154 Y CB -1.268 37.169 38.460 -0.038 0.000 0.940 154 Y HN 0.542 nan 8.280 nan 0.000 0.494 155 S N -0.297 115.466 115.700 0.104 0.000 2.382 155 S HA -0.215 4.254 4.470 -0.001 0.000 0.228 155 S C 1.697 176.303 174.600 0.010 0.000 1.027 155 S CA 1.503 59.725 58.200 0.036 0.000 0.991 155 S CB -0.539 62.767 63.200 0.175 0.000 0.823 155 S HN 0.640 nan 8.310 nan 0.000 0.469 156 E N 0.755 120.978 120.200 0.038 0.000 2.106 156 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 156 E C 2.489 179.096 176.600 0.012 0.000 0.984 156 E CA 1.066 57.486 56.400 0.034 0.000 0.806 156 E CB -0.146 29.572 29.700 0.030 0.000 0.750 156 E HN 0.535 nan 8.360 nan 0.000 0.458 157 Q N 0.321 120.129 119.800 0.014 0.000 2.084 157 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 157 Q C 2.238 178.216 176.000 -0.036 0.000 0.978 157 Q CA 1.372 57.208 55.803 0.055 0.000 0.844 157 Q CB -0.373 28.473 28.738 0.179 0.000 0.898 157 Q HN 0.247 nan 8.270 nan 0.000 0.426 158 A N 1.386 124.059 122.820 -0.244 0.000 1.877 158 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 158 A C 2.182 179.578 177.584 -0.313 0.000 1.186 158 A CA 1.401 53.126 52.037 -0.519 0.000 0.620 158 A CB -0.453 17.708 19.000 -1.398 0.000 0.822 158 A HN 0.253 nan 8.150 nan 0.000 0.443 159 R N -0.559 119.860 120.500 -0.134 0.000 2.092 159 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 159 R C 2.374 178.747 176.300 0.123 0.000 1.119 159 R CA 1.438 57.597 56.100 0.099 0.000 0.970 159 R CB -0.284 30.124 30.300 0.179 0.000 0.864 159 R HN 0.586 nan 8.270 nan 0.000 0.440 160 K N 0.956 121.408 120.400 0.086 0.000 2.026 160 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 160 K C 2.089 178.807 176.600 0.197 0.000 1.048 160 K CA 1.114 57.476 56.287 0.124 0.000 0.929 160 K CB -0.106 32.438 32.500 0.074 0.000 0.713 160 K HN 0.019 nan 8.250 nan 0.000 0.439 161 L N 1.770 123.101 121.223 0.180 0.000 2.017 161 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 161 L C 2.043 179.072 176.870 0.266 0.000 1.073 161 L CA 1.538 56.538 54.840 0.267 0.000 0.745 161 L CB -0.435 41.814 42.059 0.316 0.000 0.894 161 L HN 0.221 nan 8.230 nan 0.000 0.432 162 L N -1.185 120.140 121.223 0.170 0.000 2.201 162 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 162 L C 2.555 179.599 176.870 0.290 0.000 1.105 162 L CA 1.241 56.199 54.840 0.197 0.000 0.775 162 L CB -0.771 41.293 42.059 0.009 0.000 0.913 162 L HN 0.488 nan 8.230 nan 0.000 0.440 163 H N 0.064 119.255 119.070 0.201 0.000 2.321 163 H HA -0.152 4.404 4.556 -0.001 0.000 0.300 163 H C 2.151 177.603 175.328 0.207 0.000 1.087 163 H CA 2.234 58.410 56.048 0.213 0.000 1.319 163 H CB -0.092 29.745 29.762 0.125 0.000 1.379 163 H HN 0.074 nan 8.280 nan 0.000 0.501 164 T N -0.407 114.192 114.554 0.075 0.000 2.708 164 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 164 T C 2.387 177.160 174.700 0.120 0.000 1.037 164 T CA 1.409 63.504 62.100 -0.007 0.000 1.146 164 T CB -0.886 67.980 68.868 -0.003 0.000 0.865 164 T HN 0.507 nan 8.240 nan 0.000 0.435 165 C N 0.979 120.474 119.300 0.325 0.000 2.403 165 C HA -0.014 4.445 4.460 -0.001 0.000 0.279 165 C C 2.837 177.959 174.990 0.220 0.000 1.269 165 C CA 0.334 59.638 59.018 0.477 0.000 1.774 165 C CB -1.129 26.963 27.740 0.587 0.000 1.993 165 C HN 0.382 nan 8.230 nan 0.000 0.496 166 V N -1.344 118.509 119.914 -0.102 0.000 2.795 166 V HA -0.030 4.089 4.120 -0.001 0.000 0.243 166 V C 1.967 177.674 176.094 -0.644 0.000 1.069 166 V CA 1.402 63.368 62.300 -0.557 0.000 1.089 166 V CB -0.630 30.603 31.823 -0.983 0.000 0.756 166 V HN 0.584 nan 8.190 nan 0.000 0.471 167 H N -0.701 118.156 119.070 -0.356 0.000 2.622 167 H HA 0.224 4.780 4.556 -0.001 0.000 0.269 167 H C 0.945 176.139 175.328 -0.223 0.000 0.977 167 H CA -0.302 55.544 56.048 -0.336 0.000 1.179 167 H CB 0.189 29.649 29.762 -0.504 0.000 1.458 167 H HN 0.434 nan 8.280 nan 0.000 0.531 168 N N 0.572 119.228 118.700 -0.074 0.000 2.356 168 N HA -0.039 4.701 4.740 -0.001 0.000 0.252 168 N C 1.034 176.516 175.510 -0.047 0.000 1.241 168 N CA 1.166 54.188 53.050 -0.046 0.000 0.861 168 N CB 0.457 38.950 38.487 0.011 0.000 1.075 168 N HN 0.545 nan 8.380 nan 0.000 0.461 169 G N 2.562 111.312 108.800 -0.082 0.000 2.259 169 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 169 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 169 G C 0.738 175.582 174.900 -0.093 0.000 1.001 169 G CA 0.205 45.222 45.100 -0.139 0.000 0.627 169 G HN 0.664 nan 8.290 nan 0.000 0.501 170 E N 0.199 120.369 120.200 -0.050 0.000 2.152 170 E HA 0.185 4.535 4.350 -0.001 0.000 0.192 170 E C 2.056 178.642 176.600 -0.023 0.000 0.983 170 E CA 0.824 57.210 56.400 -0.023 0.000 0.818 170 E CB -0.031 29.680 29.700 0.018 0.000 0.758 170 E HN 0.561 nan 8.360 nan 0.000 0.467 171 G N 0.301 109.085 108.800 -0.025 0.000 4.250 171 G HA2 0.483 4.443 3.960 -0.001 0.000 0.295 171 G HA3 0.483 4.443 3.960 -0.001 0.000 0.295 171 G C -0.082 174.796 174.900 -0.036 0.000 1.081 171 G CA 0.211 45.297 45.100 -0.023 0.000 0.854 171 G HN 0.298 nan 8.290 nan 0.000 0.524 172 G N -0.029 108.738 108.800 -0.056 0.000 2.430 172 G HA2 0.533 4.493 3.960 -0.001 0.000 0.300 172 G HA3 0.533 4.493 3.960 -0.001 0.000 0.300 172 G C -2.376 172.466 174.900 -0.096 0.000 1.330 172 G CA -0.360 44.701 45.100 -0.064 0.000 0.813 172 G HN -0.145 nan 8.290 nan 0.000 0.487 173 P HA 0.171 nan 4.420 nan 0.000 0.245 173 P C 1.125 178.324 177.300 -0.168 0.000 1.212 173 P CA 0.757 63.794 63.100 -0.106 0.000 0.774 173 P CB 0.312 31.989 31.700 -0.038 0.000 0.999 174 G N -0.040 108.677 108.800 -0.139 0.000 2.653 174 G HA2 0.266 4.226 3.960 -0.001 0.000 0.265 174 G HA3 0.266 4.226 3.960 -0.001 0.000 0.265 174 G C -1.034 173.732 174.900 -0.225 0.000 1.237 174 G CA -0.142 44.929 45.100 -0.049 0.000 0.946 174 G HN 0.245 nan 8.290 nan 0.000 0.522 175 H N -0.588 118.553 119.070 0.118 0.000 2.895 175 H HA 0.484 5.040 4.556 -0.001 0.000 0.373 175 H C -2.251 173.203 175.328 0.210 0.000 1.174 175 H CA -1.295 54.827 56.048 0.125 0.000 1.144 175 H CB 2.163 31.989 29.762 0.107 0.000 1.793 175 H HN 0.342 nan 8.280 nan 0.000 0.551 176 P HA 0.115 nan 4.420 nan 0.000 0.276 176 P C -0.047 177.395 177.300 0.236 0.000 1.252 176 P CA -0.334 62.910 63.100 0.241 0.000 0.802 176 P CB 1.401 33.151 31.700 0.083 0.000 1.035 177 M N -1.309 118.466 119.600 0.290 0.000 2.502 177 M HA 0.141 4.621 4.480 -0.001 0.000 0.243 177 M C 0.245 176.536 176.300 -0.014 0.000 1.130 177 M CA 0.850 56.204 55.300 0.090 0.000 1.055 177 M CB 0.259 32.910 32.600 0.084 0.000 1.457 177 M HN 0.339 nan 8.290 nan 0.000 0.488 178 W N 1.168 122.469 121.300 0.002 0.000 2.702 178 W HA 0.313 4.973 4.660 -0.001 0.000 0.331 178 W C -0.444 176.059 176.519 -0.027 0.000 1.049 178 W CA -1.002 56.342 57.345 -0.001 0.000 1.230 178 W CB 1.015 30.512 29.460 0.062 0.000 1.408 178 W HN -0.060 nan 8.180 nan 0.000 0.492 179 N N 3.088 121.853 118.700 0.108 0.000 2.442 179 N HA 0.028 4.768 4.740 -0.001 0.000 0.265 179 N C 1.081 176.629 175.510 0.063 0.000 1.138 179 N CA 0.300 53.363 53.050 0.022 0.000 0.956 179 N CB 0.926 39.310 38.487 -0.171 0.000 1.067 179 N HN 0.314 nan 8.380 nan 0.000 0.474 180 R N 2.647 123.163 120.500 0.028 0.000 2.148 180 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 180 R C 0.617 176.938 176.300 0.034 0.000 1.103 180 R CA 0.957 57.071 56.100 0.022 0.000 0.983 180 R CB -0.108 30.144 30.300 -0.081 0.000 0.874 180 R HN 0.673 nan 8.270 nan 0.000 0.451 181 D N 0.627 121.018 120.400 -0.014 0.000 2.149 181 D HA -0.087 4.552 4.640 -0.001 0.000 0.206 181 D C 1.237 177.501 176.300 -0.060 0.000 0.967 181 D CA 1.140 55.121 54.000 -0.032 0.000 0.848 181 D CB -0.156 40.621 40.800 -0.038 0.000 0.998 181 D HN 0.349 nan 8.370 nan 0.000 0.474 182 N N 0.255 118.881 118.700 -0.124 0.000 2.280 182 N HA -0.030 4.709 4.740 -0.001 0.000 0.192 182 N C 0.043 175.477 175.510 -0.127 0.000 1.109 182 N CA 0.094 53.049 53.050 -0.159 0.000 0.855 182 N CB 0.263 38.573 38.487 -0.296 0.000 0.974 182 N HN -0.229 nan 8.380 nan 0.000 0.482 183 K N -0.728 119.636 120.400 -0.059 0.000 3.160 183 K HA -0.142 4.178 4.320 -0.001 0.000 0.280 183 K C -1.020 175.615 176.600 0.058 0.000 1.154 183 K CA 0.686 56.944 56.287 -0.048 0.000 0.822 183 K CB -2.164 30.174 32.500 -0.270 0.000 1.239 183 K HN 0.421 nan 8.250 nan 0.000 0.489 184 L N 0.374 121.588 121.223 -0.014 0.000 2.309 184 L HA 0.471 4.811 4.340 -0.001 0.000 0.282 184 L C 0.864 177.576 176.870 -0.264 0.000 1.036 184 L CA -1.056 53.749 54.840 -0.057 0.000 0.806 184 L CB 1.292 43.218 42.059 -0.221 0.000 1.220 184 L HN 0.140 nan 8.230 nan 0.000 0.429 185 I N 2.791 122.972 120.570 -0.649 0.000 2.754 185 I HA 0.038 4.207 4.170 -0.001 0.000 0.285 185 I C 0.049 175.840 176.117 -0.543 0.000 1.166 185 I CA 0.059 60.611 61.300 -1.247 0.000 1.417 185 I CB 0.474 37.702 38.000 -1.288 0.000 1.382 185 I HN 0.641 nan 8.210 nan 0.000 0.588 186 K N 5.767 125.886 120.400 -0.467 0.000 2.106 186 K HA 0.173 4.493 4.320 -0.001 0.000 0.246 186 K C 0.259 176.697 176.600 -0.270 0.000 0.987 186 K CA -0.576 55.556 56.287 -0.258 0.000 0.904 186 K CB 1.145 33.509 32.500 -0.227 0.000 1.071 186 K HN 0.514 nan 8.250 nan 0.000 0.453 187 F N 2.247 121.873 119.950 -0.541 0.000 2.113 187 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 187 F C 0.616 176.168 175.800 -0.414 0.000 1.103 187 F CA 0.978 58.611 58.000 -0.611 0.000 1.248 187 F CB 0.209 38.573 39.000 -1.060 0.000 0.999 187 F HN 0.435 nan 8.300 nan 0.000 0.475 188 I N -5.034 115.066 120.570 -0.783 0.000 3.006 188 I HA 0.359 4.529 4.170 -0.001 0.000 0.306 188 I C -2.384 173.480 176.117 -0.421 0.000 1.250 188 I CA -2.293 58.584 61.300 -0.704 0.000 0.996 188 I CB 1.325 38.845 38.000 -0.801 0.000 1.261 188 I HN -0.378 nan 8.210 nan 0.000 0.442 189 P HA -0.205 nan 4.420 nan 0.000 0.216 189 P C 0.836 178.070 177.300 -0.110 0.000 1.150 189 P CA 1.584 64.620 63.100 -0.108 0.000 0.843 189 P CB 0.023 31.768 31.700 0.075 0.000 0.787 190 E N -0.328 119.769 120.200 -0.171 0.000 2.465 190 E HA 0.041 4.391 4.350 -0.001 0.000 0.191 190 E C 0.528 177.019 176.600 -0.181 0.000 1.053 190 E CA 0.139 56.379 56.400 -0.266 0.000 0.869 190 E CB -0.575 28.984 29.700 -0.235 0.000 0.977 190 E HN 0.157 nan 8.360 nan 0.000 0.483 191 V N -1.932 117.854 119.914 -0.213 0.000 3.103 191 V HA 0.509 4.629 4.120 -0.001 0.000 0.318 191 V C -0.006 175.970 176.094 -0.196 0.000 1.114 191 V CA -0.987 61.186 62.300 -0.213 0.000 1.020 191 V CB 2.075 33.623 31.823 -0.460 0.000 1.085 191 V HN -0.125 nan 8.190 nan 0.000 0.446 192 E N 1.872 122.005 120.200 -0.111 0.000 3.269 192 E HA 0.405 4.755 4.350 -0.001 0.000 0.221 192 E C -0.988 175.284 176.600 -0.547 0.000 1.113 192 E CA 0.109 56.443 56.400 -0.111 0.000 1.385 192 E CB 0.534 30.295 29.700 0.103 0.000 1.345 192 E HN 0.725 nan 8.360 nan 0.000 0.435 193 F N -2.496 117.105 119.950 -0.581 0.000 2.715 193 F HA 0.763 5.290 4.527 -0.000 0.000 0.318 193 F C -0.198 175.394 175.800 -0.347 0.000 1.141 193 F CA -1.166 56.445 58.000 -0.649 0.000 0.950 193 F CB 1.125 39.926 39.000 -0.331 0.000 1.374 193 F HN -0.220 nan 8.300 nan 0.000 0.477 194 S N -0.815 114.933 115.700 0.081 0.000 2.874 194 S HA 0.564 5.033 4.470 -0.001 0.000 0.318 194 S C -2.205 172.428 174.600 0.054 0.000 1.109 194 S CA -0.467 57.775 58.200 0.069 0.000 0.878 194 S CB 1.508 64.838 63.200 0.217 0.000 1.307 194 S HN 0.903 nan 8.310 nan 0.000 0.592 195 D N 0.257 120.649 120.400 -0.012 0.000 2.479 195 D HA 0.389 5.028 4.640 -0.001 0.000 0.246 195 D C -2.239 174.160 176.300 0.164 0.000 1.336 195 D CA -1.710 52.197 54.000 -0.155 0.000 0.967 195 D CB 1.874 42.117 40.800 -0.928 0.000 1.275 195 D HN 0.032 nan 8.370 nan 0.000 0.577 196 P HA -0.210 nan 4.420 nan 0.000 0.218 196 P C 1.455 179.000 177.300 0.408 0.000 1.154 196 P CA 1.652 64.975 63.100 0.371 0.000 0.872 196 P CB 0.196 32.006 31.700 0.182 0.000 0.790 197 S N -2.783 113.105 115.700 0.313 0.000 2.500 197 S HA -0.176 4.294 4.470 -0.001 0.000 0.239 197 S C 1.605 176.489 174.600 0.473 0.000 0.989 197 S CA 0.866 59.278 58.200 0.353 0.000 0.951 197 S CB -1.347 62.047 63.200 0.325 0.000 0.759 197 S HN 0.073 nan 8.310 nan 0.000 0.523 198 Y N 1.500 121.932 120.300 0.219 0.000 2.544 198 Y HA 0.235 4.785 4.550 -0.001 0.000 0.286 198 Y C 1.173 177.091 175.900 0.030 0.000 1.141 198 Y CA -0.870 57.284 58.100 0.089 0.000 1.299 198 Y CB -0.755 37.690 38.460 -0.027 0.000 1.030 198 Y HN 0.423 nan 8.280 nan 0.000 0.543 199 H N 1.316 120.570 119.070 0.306 0.000 2.944 199 H HA 0.232 4.788 4.556 -0.001 0.000 0.278 199 H C -0.278 175.074 175.328 0.041 0.000 1.083 199 H CA 0.238 56.447 56.048 0.268 0.000 1.479 199 H CB 0.484 30.427 29.762 0.303 0.000 1.486 199 H HN 0.065 nan 8.280 nan 0.000 0.493 200 L N 6.853 127.927 121.223 -0.248 0.000 2.556 200 L HA 0.187 4.526 4.340 -0.001 0.000 0.243 200 L C -1.561 174.615 176.870 -1.156 0.000 1.331 200 L CA -1.611 52.774 54.840 -0.759 0.000 0.927 200 L CB 1.515 42.768 42.059 -1.343 0.000 1.219 200 L HN 0.369 nan 8.230 nan 0.000 0.490 201 P HA -0.230 nan 4.420 nan 0.000 0.218 201 P C 1.227 178.347 177.300 -0.300 0.000 1.148 201 P CA 1.588 64.517 63.100 -0.285 0.000 0.822 201 P CB -0.086 31.616 31.700 0.004 0.000 0.784 202 H N -1.815 117.104 119.070 -0.250 0.000 2.423 202 H HA -0.021 4.534 4.556 -0.001 0.000 0.297 202 H C 1.815 177.172 175.328 0.049 0.000 1.075 202 H CA 0.731 56.784 56.048 0.009 0.000 1.342 202 H CB -1.510 28.445 29.762 0.322 0.000 1.395 202 H HN 0.076 nan 8.280 nan 0.000 0.530 203 F N 1.437 120.854 119.950 -0.890 0.000 2.163 203 F HA -0.082 4.445 4.527 -0.001 0.000 0.297 203 F C 2.193 177.263 175.800 -1.217 0.000 1.094 203 F CA 0.520 57.924 58.000 -0.992 0.000 1.290 203 F CB -0.824 37.507 39.000 -1.116 0.000 1.017 203 F HN 0.043 nan 8.300 nan 0.000 0.483 204 Y N 0.398 120.336 120.300 -0.605 0.000 2.274 204 Y HA -0.137 4.413 4.550 -0.001 0.000 0.290 204 Y C 2.292 177.973 175.900 -0.365 0.000 1.145 204 Y CA 0.303 58.136 58.100 -0.446 0.000 1.203 204 Y CB -1.444 37.044 38.460 0.046 0.000 0.984 204 Y HN 0.127 nan 8.280 nan 0.000 0.533 205 E N 0.303 120.288 120.200 -0.357 0.000 2.085 205 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 205 E C 2.290 178.599 176.600 -0.485 0.000 0.994 205 E CA 1.070 57.158 56.400 -0.520 0.000 0.801 205 E CB -0.480 28.510 29.700 -1.182 0.000 0.743 205 E HN 0.474 nan 8.360 nan 0.000 0.453 206 L N -0.075 120.825 121.223 -0.538 0.000 2.109 206 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 206 L C 2.411 178.887 176.870 -0.655 0.000 1.086 206 L CA 0.586 54.955 54.840 -0.784 0.000 0.760 206 L CB -0.388 41.190 42.059 -0.801 0.000 0.910 206 L HN 0.023 nan 8.230 nan 0.000 0.437 207 F N 0.511 120.155 119.950 -0.509 0.000 2.216 207 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 207 F C 2.946 178.552 175.800 -0.324 0.000 1.085 207 F CA 1.100 58.776 58.000 -0.541 0.000 1.326 207 F CB -1.437 36.919 39.000 -1.074 0.000 1.027 207 F HN 0.187 nan 8.300 nan 0.000 0.497 208 S N -0.389 115.311 115.700 -0.001 0.000 2.507 208 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 208 S C 1.686 176.280 174.600 -0.009 0.000 0.988 208 S CA 0.760 59.019 58.200 0.099 0.000 0.944 208 S CB -0.623 62.610 63.200 0.056 0.000 0.762 208 S HN 0.442 nan 8.310 nan 0.000 0.526 209 L N -1.851 119.246 121.223 -0.210 0.000 2.537 209 L HA 0.332 4.671 4.340 -0.001 0.000 0.224 209 L C 1.773 178.636 176.870 -0.012 0.000 1.065 209 L CA 0.038 54.753 54.840 -0.207 0.000 0.860 209 L CB -0.083 41.680 42.059 -0.494 0.000 1.086 209 L HN 0.379 nan 8.230 nan 0.000 0.482 210 W N 0.384 121.598 121.300 -0.143 0.000 2.975 210 W HA 0.459 5.119 4.660 -0.001 0.000 0.316 210 W C 1.104 177.534 176.519 -0.148 0.000 1.131 210 W CA -0.747 56.416 57.345 -0.305 0.000 1.624 210 W CB -0.515 28.398 29.460 -0.911 0.000 1.038 210 W HN -0.109 nan 8.180 nan 0.000 0.571 211 A N 1.650 124.577 122.820 0.177 0.000 2.292 211 A HA 0.250 4.569 4.320 -0.001 0.000 0.265 211 A C 0.692 178.459 177.584 0.306 0.000 1.133 211 A CA -0.219 52.008 52.037 0.318 0.000 0.807 211 A CB -0.118 19.048 19.000 0.276 0.000 1.102 211 A HN 0.011 nan 8.150 nan 0.000 0.502 212 N N 0.648 119.529 118.700 0.302 0.000 2.356 212 N HA -0.020 4.720 4.740 -0.001 0.000 0.252 212 N C 1.046 176.691 175.510 0.225 0.000 1.241 212 N CA 0.316 53.504 53.050 0.230 0.000 0.861 212 N CB 0.426 39.032 38.487 0.198 0.000 1.075 212 N HN 0.676 nan 8.380 nan 0.000 0.461 213 E N 1.377 121.681 120.200 0.172 0.000 2.171 213 E HA -0.270 4.080 4.350 -0.001 0.000 0.197 213 E C 1.241 177.932 176.600 0.151 0.000 0.997 213 E CA 1.184 57.676 56.400 0.155 0.000 0.810 213 E CB 0.058 29.828 29.700 0.117 0.000 0.738 213 E HN 0.730 nan 8.360 nan 0.000 0.467 214 E N 0.755 121.038 120.200 0.138 0.000 2.333 214 E HA -0.192 4.158 4.350 -0.001 0.000 0.198 214 E C 0.693 177.391 176.600 0.164 0.000 1.007 214 E CA 1.167 57.643 56.400 0.127 0.000 0.845 214 E CB 0.098 29.853 29.700 0.093 0.000 0.766 214 E HN 0.123 nan 8.360 nan 0.000 0.507 215 D N 0.124 120.656 120.400 0.219 0.000 2.433 215 D HA 0.120 4.759 4.640 -0.001 0.000 0.211 215 D C 1.289 177.777 176.300 0.312 0.000 1.114 215 D CA -0.142 53.987 54.000 0.215 0.000 0.837 215 D CB 0.173 41.110 40.800 0.228 0.000 0.984 215 D HN 0.160 nan 8.370 nan 0.000 0.505 216 R N 0.341 121.016 120.500 0.291 0.000 2.120 216 R HA -0.037 4.303 4.340 -0.001 0.000 0.234 216 R C 1.993 178.415 176.300 0.203 0.000 1.123 216 R CA 0.733 57.005 56.100 0.287 0.000 0.975 216 R CB -0.045 30.374 30.300 0.198 0.000 0.866 216 R HN 0.036 nan 8.270 nan 0.000 0.446 217 V N 0.700 120.699 119.914 0.142 0.000 2.358 217 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 217 V C 1.900 178.019 176.094 0.040 0.000 1.047 217 V CA 1.615 63.963 62.300 0.080 0.000 1.035 217 V CB -0.546 31.317 31.823 0.065 0.000 0.658 217 V HN 0.216 nan 8.190 nan 0.000 0.452 218 F N 0.070 119.952 119.950 -0.113 0.000 2.091 218 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 218 F C 2.035 177.649 175.800 -0.309 0.000 1.103 218 F CA 1.830 59.661 58.000 -0.281 0.000 1.228 218 F CB -0.470 38.237 39.000 -0.489 0.000 0.984 218 F HN 0.171 nan 8.300 nan 0.000 0.477 219 W N 0.973 122.217 121.300 -0.094 0.000 2.374 219 W HA -0.146 4.514 4.660 -0.001 0.000 0.288 219 W C 2.657 179.054 176.519 -0.202 0.000 1.218 219 W CA 1.310 58.539 57.345 -0.194 0.000 1.245 219 W CB -0.355 29.145 29.460 0.068 0.000 1.126 219 W HN -0.016 nan 8.180 nan 0.000 0.545 220 K N 1.090 121.520 120.400 0.050 0.000 2.057 220 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 220 K C 1.582 178.129 176.600 -0.088 0.000 1.050 220 K CA 1.706 57.982 56.287 -0.019 0.000 0.935 220 K CB -0.172 32.318 32.500 -0.016 0.000 0.715 220 K HN 0.158 nan 8.250 nan 0.000 0.439 221 E N 0.026 120.118 120.200 -0.179 0.000 2.150 221 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 221 E C 1.934 178.380 176.600 -0.257 0.000 0.985 221 E CA 0.877 57.149 56.400 -0.213 0.000 0.814 221 E CB -0.056 29.495 29.700 -0.249 0.000 0.752 221 E HN 0.417 nan 8.360 nan 0.000 0.466 222 A N 1.629 124.194 122.820 -0.426 0.000 1.930 222 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 222 A C 2.407 180.064 177.584 0.121 0.000 1.175 222 A CA 1.477 53.331 52.037 -0.304 0.000 0.627 222 A CB -0.553 18.062 19.000 -0.640 0.000 0.815 222 A HN 0.281 nan 8.150 nan 0.000 0.443 223 A N -0.083 122.845 122.820 0.180 0.000 1.877 223 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 223 A C 2.000 179.637 177.584 0.089 0.000 1.186 223 A CA 2.229 54.392 52.037 0.210 0.000 0.620 223 A CB -0.512 18.500 19.000 0.021 0.000 0.822 223 A HN 0.526 nan 8.150 nan 0.000 0.443 224 E N 0.332 120.538 120.200 0.010 0.000 2.077 224 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 224 E C 1.999 178.602 176.600 0.005 0.000 0.989 224 E CA 1.679 58.071 56.400 -0.015 0.000 0.800 224 E CB -0.550 29.126 29.700 -0.040 0.000 0.746 224 E HN 0.447 nan 8.360 nan 0.000 0.452 225 A N -0.104 122.724 122.820 0.013 0.000 1.902 225 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 225 A C 2.480 180.129 177.584 0.108 0.000 1.181 225 A CA 1.949 54.003 52.037 0.029 0.000 0.623 225 A CB -0.798 18.196 19.000 -0.010 0.000 0.818 225 A HN 0.296 nan 8.150 nan 0.000 0.443 226 S N -0.725 115.105 115.700 0.217 0.000 2.383 226 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 226 S C 2.087 176.772 174.600 0.142 0.000 1.026 226 S CA 1.120 59.521 58.200 0.336 0.000 0.981 226 S CB -0.278 63.282 63.200 0.600 0.000 0.818 226 S HN 0.581 nan 8.310 nan 0.000 0.472 227 R N 0.958 121.490 120.500 0.054 0.000 2.096 227 R HA -0.018 4.322 4.340 -0.001 0.000 0.235 227 R C 2.083 178.257 176.300 -0.211 0.000 1.127 227 R CA 0.997 57.047 56.100 -0.082 0.000 0.968 227 R CB -0.232 30.023 30.300 -0.074 0.000 0.861 227 R HN 0.332 nan 8.270 nan 0.000 0.440 228 E N 0.023 120.151 120.200 -0.121 0.000 2.107 228 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 228 E C 1.688 178.215 176.600 -0.120 0.000 0.982 228 E CA 0.893 57.201 56.400 -0.153 0.000 0.809 228 E CB -0.268 29.390 29.700 -0.070 0.000 0.756 228 E HN 0.342 nan 8.360 nan 0.000 0.459 229 Y N 1.455 121.648 120.300 -0.177 0.000 2.181 229 Y HA -0.138 4.411 4.550 -0.000 0.000 0.288 229 Y C 2.162 177.937 175.900 -0.208 0.000 1.146 229 Y CA 1.194 59.188 58.100 -0.177 0.000 1.164 229 Y CB -0.358 37.963 38.460 -0.232 0.000 0.982 229 Y HN -0.062 nan 8.280 nan 0.000 0.515 230 L N 0.003 121.077 121.223 -0.248 0.000 2.127 230 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 230 L C 2.344 179.034 176.870 -0.300 0.000 1.089 230 L CA 1.586 56.268 54.840 -0.263 0.000 0.757 230 L CB -0.499 41.471 42.059 -0.149 0.000 0.899 230 L HN 0.191 nan 8.230 nan 0.000 0.434 231 K N 0.434 120.501 120.400 -0.554 0.000 2.097 231 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 231 K C 1.949 178.489 176.600 -0.100 0.000 1.049 231 K CA 1.611 57.622 56.287 -0.461 0.000 0.933 231 K CB -0.157 31.950 32.500 -0.655 0.000 0.717 231 K HN 0.479 nan 8.250 nan 0.000 0.442 232 I N -3.240 117.223 120.570 -0.178 0.000 3.427 232 I HA 0.132 4.301 4.170 -0.001 0.000 0.288 232 I C 2.037 178.054 176.117 -0.167 0.000 1.249 232 I CA 0.497 61.720 61.300 -0.129 0.000 1.421 232 I CB 0.014 37.951 38.000 -0.105 0.000 1.086 232 I HN -0.138 nan 8.210 nan 0.000 0.448 233 A N 0.663 123.313 122.820 -0.284 0.000 1.975 233 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 233 A C 1.234 178.786 177.584 -0.052 0.000 1.170 233 A CA 0.316 52.194 52.037 -0.266 0.000 0.656 233 A CB -0.761 17.939 19.000 -0.500 0.000 0.821 233 A HN 0.566 nan 8.150 nan 0.000 0.449 234 C N 1.184 120.510 119.300 0.043 0.000 2.514 234 C HA 0.302 4.762 4.460 -0.001 0.000 0.392 234 C C 0.673 175.716 174.990 0.088 0.000 1.294 234 C CA -0.792 58.299 59.018 0.122 0.000 1.957 234 C CB -0.836 27.044 27.740 0.233 0.000 2.541 234 C HN 0.573 nan 8.230 nan 0.000 0.569 235 H N 6.204 125.265 119.070 -0.017 0.000 3.034 235 H HA 0.008 4.564 4.556 -0.001 0.000 0.324 235 H C -1.205 174.097 175.328 -0.043 0.000 1.015 235 H CA -0.387 55.634 56.048 -0.045 0.000 1.429 235 H CB 1.140 30.838 29.762 -0.106 0.000 1.429 235 H HN 0.504 nan 8.280 nan 0.000 0.585 236 P HA -0.135 nan 4.420 nan 0.000 0.222 236 P C 0.580 177.855 177.300 -0.041 0.000 1.147 236 P CA 1.111 64.121 63.100 -0.151 0.000 0.790 236 P CB 0.612 32.196 31.700 -0.193 0.000 0.780 237 E N -0.533 119.739 120.200 0.121 0.000 2.175 237 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 237 E C 2.100 178.733 176.600 0.056 0.000 0.934 237 E CA 1.708 58.190 56.400 0.137 0.000 0.870 237 E CB -1.094 28.726 29.700 0.200 0.000 0.838 237 E HN 0.362 nan 8.360 nan 0.000 0.474 238 T N -2.504 112.072 114.554 0.038 0.000 3.054 238 T HA 0.232 4.582 4.350 -0.001 0.000 0.259 238 T C 1.636 176.164 174.700 -0.287 0.000 1.092 238 T CA 1.034 62.957 62.100 -0.294 0.000 1.121 238 T CB 0.254 68.667 68.868 -0.758 0.000 0.912 238 T HN 0.274 nan 8.240 nan 0.000 0.489 239 G N 1.465 110.186 108.800 -0.132 0.000 2.179 239 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 239 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 239 G C -0.004 174.818 174.900 -0.130 0.000 0.977 239 G CA 0.237 45.263 45.100 -0.122 0.000 0.641 239 G HN 0.656 nan 8.290 nan 0.000 0.533 240 L N 0.872 121.936 121.223 -0.265 0.000 2.367 240 L HA 0.594 4.934 4.340 -0.001 0.000 0.275 240 L C 0.878 177.793 176.870 0.075 0.000 1.129 240 L CA 0.081 54.745 54.840 -0.292 0.000 0.839 240 L CB 1.191 42.849 42.059 -0.669 0.000 1.133 240 L HN 0.339 nan 8.230 nan 0.000 0.453 241 A N 6.002 129.006 122.820 0.307 0.000 2.325 241 A HA 0.823 5.143 4.320 -0.001 0.000 0.333 241 A C -2.441 175.334 177.584 0.318 0.000 1.155 241 A CA -1.670 50.527 52.037 0.267 0.000 0.814 241 A CB 1.035 20.175 19.000 0.234 0.000 1.206 241 A HN 0.455 nan 8.150 nan 0.000 0.482 242 P HA 0.190 nan 4.420 nan 0.000 0.276 242 P C 0.077 177.427 177.300 0.084 0.000 1.252 242 P CA -0.073 63.094 63.100 0.113 0.000 0.802 242 P CB 1.081 32.790 31.700 0.016 0.000 1.035 243 E N -0.082 120.131 120.200 0.022 0.000 2.047 243 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 243 E C 0.045 176.736 176.600 0.152 0.000 0.987 243 E CA 1.455 57.876 56.400 0.036 0.000 0.799 243 E CB -0.159 29.521 29.700 -0.032 0.000 0.752 243 E HN 0.468 nan 8.360 nan 0.000 0.449 244 Y N -0.902 119.292 120.300 -0.177 0.000 2.468 244 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 244 Y C -0.090 175.650 175.900 -0.266 0.000 1.021 244 Y CA -2.081 55.852 58.100 -0.278 0.000 1.079 244 Y CB 1.806 39.973 38.460 -0.488 0.000 1.226 244 Y HN -0.125 nan 8.280 nan 0.000 0.460 245 A N 1.914 124.722 122.820 -0.020 0.000 2.549 245 A HA 0.710 5.029 4.320 -0.001 0.000 0.297 245 A C -1.839 175.726 177.584 -0.032 0.000 1.061 245 A CA -0.743 51.245 52.037 -0.082 0.000 0.690 245 A CB 0.881 19.921 19.000 0.066 0.000 1.287 245 A HN 0.559 nan 8.150 nan 0.000 0.402 246 Y N 0.047 120.394 120.300 0.078 0.000 2.258 246 Y HA 0.237 4.786 4.550 -0.001 0.000 0.345 246 Y C 1.288 177.325 175.900 0.229 0.000 1.303 246 Y CA 0.593 58.723 58.100 0.050 0.000 1.537 246 Y CB 0.124 38.588 38.460 0.007 0.000 1.383 246 Y HN 0.712 nan 8.280 nan 0.000 0.606 247 Y N 0.422 120.953 120.300 0.385 0.000 2.333 247 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 247 Y C 1.879 177.980 175.900 0.335 0.000 1.144 247 Y CA 1.252 59.521 58.100 0.281 0.000 1.228 247 Y CB -0.996 37.548 38.460 0.140 0.000 0.985 247 Y HN 0.623 nan 8.280 nan 0.000 0.542 248 D N -1.883 118.764 120.400 0.411 0.000 2.378 248 D HA 0.095 4.734 4.640 -0.001 0.000 0.227 248 D C 1.978 178.408 176.300 0.216 0.000 1.012 248 D CA 0.991 55.148 54.000 0.262 0.000 0.905 248 D CB -0.310 40.588 40.800 0.162 0.000 0.895 248 D HN 0.326 nan 8.370 nan 0.000 0.532 249 G N -0.319 108.642 108.800 0.268 0.000 2.258 249 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.233 249 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.233 249 G C 0.596 175.511 174.900 0.025 0.000 1.006 249 G CA 0.419 45.534 45.100 0.025 0.000 0.620 249 G HN 0.834 nan 8.290 nan 0.000 0.511 250 T N 0.280 114.910 114.554 0.126 0.000 2.868 250 T HA 0.584 4.934 4.350 -0.001 0.000 0.292 250 T C -2.355 172.393 174.700 0.081 0.000 1.028 250 T CA -1.175 60.995 62.100 0.117 0.000 1.059 250 T CB 1.871 70.834 68.868 0.158 0.000 0.991 250 T HN 0.126 nan 8.240 nan 0.000 0.531 251 P HA 0.197 nan 4.420 nan 0.000 0.268 251 P C -0.562 176.563 177.300 -0.292 0.000 1.205 251 P CA -0.324 62.702 63.100 -0.123 0.000 0.771 251 P CB 0.272 31.916 31.700 -0.093 0.000 0.858 252 N N 2.371 120.732 118.700 -0.565 0.000 2.546 252 N HA 0.082 4.821 4.740 -0.001 0.000 0.238 252 N C -0.516 174.724 175.510 -0.450 0.000 0.984 252 N CA -0.083 52.457 53.050 -0.851 0.000 0.935 252 N CB -0.113 37.571 38.487 -1.338 0.000 1.122 252 N HN 0.171 nan 8.380 nan 0.000 0.510 253 D N 2.212 122.440 120.400 -0.287 0.000 2.463 253 D HA 0.128 4.768 4.640 -0.001 0.000 0.224 253 D C 0.833 177.039 176.300 -0.156 0.000 1.174 253 D CA 0.077 53.920 54.000 -0.260 0.000 0.829 253 D CB 0.413 41.066 40.800 -0.246 0.000 0.993 253 D HN 0.574 nan 8.370 nan 0.000 0.497 254 E N 0.020 120.137 120.200 -0.138 0.000 2.171 254 E HA -0.145 4.205 4.350 -0.001 0.000 0.197 254 E C 0.903 177.473 176.600 -0.050 0.000 0.997 254 E CA 0.874 57.233 56.400 -0.069 0.000 0.810 254 E CB 0.285 29.946 29.700 -0.065 0.000 0.738 254 E HN 0.034 nan 8.360 nan 0.000 0.467 255 K N -1.191 119.176 120.400 -0.053 0.000 2.564 255 K HA 0.195 4.514 4.320 -0.001 0.000 0.205 255 K C 0.465 176.965 176.600 -0.167 0.000 1.053 255 K CA 0.492 56.768 56.287 -0.018 0.000 1.072 255 K CB 1.486 34.063 32.500 0.128 0.000 0.822 255 K HN 0.224 nan 8.250 nan 0.000 0.497 256 G N 0.944 109.597 108.800 -0.245 0.000 2.175 256 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 256 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 256 G C 0.305 174.829 174.900 -0.626 0.000 0.982 256 G CA -0.127 44.735 45.100 -0.397 0.000 0.641 256 G HN 0.337 nan 8.290 nan 0.000 0.527 257 Y N 0.805 120.768 120.300 -0.562 0.000 2.495 257 Y HA 0.413 4.963 4.550 -0.000 0.000 0.293 257 Y C 2.249 177.778 175.900 -0.618 0.000 1.186 257 Y CA 0.498 58.146 58.100 -0.753 0.000 1.266 257 Y CB 0.652 38.158 38.460 -1.590 0.000 1.101 257 Y HN 0.264 nan 8.280 nan 0.000 0.517 258 G N -0.927 107.537 108.800 -0.560 0.000 3.314 258 G HA2 0.049 4.009 3.960 -0.001 0.000 0.238 258 G HA3 0.049 4.009 3.960 -0.001 0.000 0.238 258 G C 0.272 174.814 174.900 -0.597 0.000 1.184 258 G CA -0.000 44.769 45.100 -0.552 0.000 0.806 258 G HN 0.259 nan 8.290 nan 0.000 0.536 259 H N -1.326 117.713 119.070 -0.051 0.000 2.896 259 H HA 0.344 4.900 4.556 -0.000 0.000 0.318 259 H C -1.135 174.295 175.328 0.168 0.000 1.409 259 H CA -1.560 54.529 56.048 0.069 0.000 1.328 259 H CB 1.010 30.767 29.762 -0.008 0.000 1.940 259 H HN -0.046 nan 8.280 nan 0.000 0.665 260 F N 1.892 122.028 119.950 0.309 0.000 2.404 260 F HA 0.317 4.844 4.527 -0.000 0.000 0.359 260 F C -1.005 175.080 175.800 0.476 0.000 1.134 260 F CA -0.052 58.153 58.000 0.342 0.000 1.160 260 F CB -0.410 38.814 39.000 0.374 0.000 1.186 260 F HN 0.332 nan 8.300 nan 0.000 0.526 261 F N 1.919 121.647 119.950 -0.369 0.000 3.168 261 F HA 0.191 4.717 4.527 -0.001 0.000 0.330 261 F C 1.567 176.747 175.800 -1.032 0.000 1.220 261 F CA -0.505 57.224 58.000 -0.452 0.000 0.960 261 F CB 0.858 39.702 39.000 -0.261 0.000 1.501 261 F HN 0.174 nan 8.300 nan 0.000 0.521 262 S N 0.558 115.568 115.700 -1.150 0.000 2.407 262 S HA -0.316 4.154 4.470 -0.001 0.000 0.244 262 S C 1.146 175.390 174.600 -0.594 0.000 1.077 262 S CA 2.402 60.007 58.200 -0.993 0.000 1.159 262 S CB -0.582 62.312 63.200 -0.511 0.000 1.045 262 S HN 0.630 nan 8.310 nan 0.000 0.438 263 D N 0.909 121.146 120.400 -0.272 0.000 2.104 263 D HA -0.033 4.606 4.640 -0.001 0.000 0.194 263 D C 2.256 178.546 176.300 -0.016 0.000 0.994 263 D CA 1.322 55.311 54.000 -0.019 0.000 0.830 263 D CB -0.506 40.345 40.800 0.087 0.000 0.959 263 D HN 0.330 nan 8.370 nan 0.000 0.452 264 S N 0.010 115.608 115.700 -0.170 0.000 2.402 264 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 264 S C 1.700 176.348 174.600 0.079 0.000 1.030 264 S CA 0.764 58.921 58.200 -0.072 0.000 1.003 264 S CB -0.488 62.552 63.200 -0.267 0.000 0.813 264 S HN 0.307 nan 8.310 nan 0.000 0.477 265 Y N 1.858 122.078 120.300 -0.133 0.000 2.241 265 Y HA -0.099 4.451 4.550 -0.001 0.000 0.286 265 Y C 2.308 178.254 175.900 0.076 0.000 1.166 265 Y CA 0.415 58.503 58.100 -0.020 0.000 1.203 265 Y CB -0.881 37.551 38.460 -0.047 0.000 0.977 265 Y HN 0.260 nan 8.280 nan 0.000 0.529 266 R N -0.586 120.067 120.500 0.255 0.000 2.237 266 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 266 R C 2.164 178.573 176.300 0.181 0.000 1.080 266 R CA 0.829 57.046 56.100 0.195 0.000 0.995 266 R CB -0.466 29.971 30.300 0.228 0.000 0.875 266 R HN 0.179 nan 8.270 nan 0.000 0.462 267 V N 1.185 121.234 119.914 0.225 0.000 2.287 267 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 267 V C 2.483 178.677 176.094 0.166 0.000 1.053 267 V CA 2.149 64.579 62.300 0.217 0.000 1.027 267 V CB -0.736 31.245 31.823 0.264 0.000 0.646 267 V HN 0.421 nan 8.190 nan 0.000 0.447 268 A N -0.189 122.731 122.820 0.168 0.000 1.902 268 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 268 A C 2.417 180.017 177.584 0.026 0.000 1.181 268 A CA 2.180 54.274 52.037 0.095 0.000 0.623 268 A CB -0.783 18.276 19.000 0.099 0.000 0.818 268 A HN 0.592 nan 8.150 nan 0.000 0.443 269 A N 0.318 123.149 122.820 0.019 0.000 1.902 269 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 269 A C 1.917 179.441 177.584 -0.100 0.000 1.181 269 A CA 1.758 53.768 52.037 -0.045 0.000 0.623 269 A CB -0.623 18.362 19.000 -0.025 0.000 0.818 269 A HN 0.548 nan 8.150 nan 0.000 0.443 270 N N 0.248 118.920 118.700 -0.047 0.000 2.120 270 N HA -0.098 4.642 4.740 -0.001 0.000 0.188 270 N C 1.623 177.009 175.510 -0.208 0.000 1.024 270 N CA 1.522 54.515 53.050 -0.095 0.000 0.852 270 N CB -0.475 38.050 38.487 0.063 0.000 1.003 270 N HN 0.575 nan 8.380 nan 0.000 0.424 271 I N 0.526 121.057 120.570 -0.064 0.000 2.315 271 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 271 I C 2.377 178.423 176.117 -0.117 0.000 1.117 271 I CA 1.129 62.410 61.300 -0.031 0.000 1.404 271 I CB -0.549 37.502 38.000 0.085 0.000 1.071 271 I HN 0.142 nan 8.210 nan 0.000 0.419 272 G N 0.939 109.657 108.800 -0.137 0.000 2.404 272 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 272 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 272 G C 1.626 176.365 174.900 -0.268 0.000 1.174 272 G CA 0.438 45.445 45.100 -0.156 0.000 0.780 272 G HN 0.226 nan 8.290 nan 0.000 0.537 273 L N 0.923 121.881 121.223 -0.442 0.000 2.093 273 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 273 L C 2.235 178.624 176.870 -0.800 0.000 1.085 273 L CA 2.315 56.715 54.840 -0.734 0.000 0.755 273 L CB -0.503 40.955 42.059 -1.001 0.000 0.904 273 L HN 0.252 nan 8.230 nan 0.000 0.435 274 D N -0.679 119.227 120.400 -0.823 0.000 2.144 274 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 274 D C 2.119 178.377 176.300 -0.069 0.000 0.984 274 D CA 1.321 55.047 54.000 -0.458 0.000 0.834 274 D CB 0.060 40.647 40.800 -0.355 0.000 0.955 274 D HN 0.399 nan 8.370 nan 0.000 0.465 275 A N 0.128 122.892 122.820 -0.094 0.000 1.902 275 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 275 A C 2.175 179.772 177.584 0.022 0.000 1.181 275 A CA 1.919 53.959 52.037 0.006 0.000 0.623 275 A CB -0.747 18.247 19.000 -0.010 0.000 0.818 275 A HN 0.270 nan 8.150 nan 0.000 0.443 276 E N -0.860 119.319 120.200 -0.036 0.000 2.047 276 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 276 E C 1.693 178.379 176.600 0.144 0.000 0.987 276 E CA 1.452 57.870 56.400 0.030 0.000 0.799 276 E CB -0.351 29.357 29.700 0.013 0.000 0.752 276 E HN 0.680 nan 8.360 nan 0.000 0.449 277 W N -0.658 120.563 121.300 -0.131 0.000 2.407 277 W HA 0.056 4.716 4.660 -0.000 0.000 0.305 277 W C 1.608 177.808 176.519 -0.531 0.000 1.196 277 W CA 0.699 57.859 57.345 -0.308 0.000 1.311 277 W CB -0.873 28.416 29.460 -0.286 0.000 1.135 277 W HN 0.075 nan 8.180 nan 0.000 0.514 278 F N -0.260 119.833 119.950 0.238 0.000 2.661 278 F HA 0.515 5.042 4.527 -0.001 0.000 0.306 278 F C 1.030 176.959 175.800 0.216 0.000 1.094 278 F CA 0.525 58.636 58.000 0.184 0.000 1.254 278 F CB -0.012 39.033 39.000 0.075 0.000 1.040 278 F HN -0.079 nan 8.300 nan 0.000 0.562 279 G N 0.128 109.079 108.800 0.251 0.000 2.674 279 G HA2 0.235 4.195 3.960 -0.001 0.000 0.686 279 G HA3 0.235 4.195 3.960 -0.001 0.000 0.686 279 G C 0.015 174.993 174.900 0.130 0.000 1.195 279 G CA -0.889 44.319 45.100 0.179 0.000 0.776 279 G HN 0.492 nan 8.290 nan 0.000 0.654 280 G N -0.175 108.677 108.800 0.087 0.000 2.651 280 G HA2 0.874 4.834 3.960 -0.001 0.000 0.260 280 G HA3 0.874 4.834 3.960 -0.001 0.000 0.260 280 G C 0.562 175.514 174.900 0.087 0.000 1.216 280 G CA 0.999 46.142 45.100 0.072 0.000 0.913 280 G HN 2.255 nan 8.290 nan 0.000 0.535 281 S N -1.406 114.350 115.700 0.095 0.000 2.570 281 S HA 0.360 4.830 4.470 -0.001 0.000 0.270 281 S C 0.426 175.092 174.600 0.110 0.000 1.149 281 S CA -0.410 57.859 58.200 0.115 0.000 0.837 281 S CB 2.100 65.397 63.200 0.162 0.000 1.124 281 S HN 0.532 nan 8.310 nan 0.000 0.465 282 E N 0.766 121.032 120.200 0.109 0.000 2.077 282 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 282 E C 1.457 178.113 176.600 0.093 0.000 0.989 282 E CA 2.073 58.523 56.400 0.083 0.000 0.800 282 E CB -0.311 29.438 29.700 0.081 0.000 0.746 282 E HN 0.772 nan 8.360 nan 0.000 0.452 283 W N 0.529 121.835 121.300 0.009 0.000 2.355 283 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 283 W C 2.437 178.961 176.519 0.009 0.000 1.206 283 W CA 2.144 59.493 57.345 0.007 0.000 1.284 283 W CB -0.501 28.962 29.460 0.005 0.000 1.145 283 W HN -0.009 nan 8.180 nan 0.000 0.502 284 S N 0.370 116.191 115.700 0.203 0.000 2.368 284 S HA -0.192 4.278 4.470 -0.001 0.000 0.225 284 S C 1.996 176.507 174.600 -0.148 0.000 1.030 284 S CA 1.518 59.731 58.200 0.022 0.000 0.999 284 S CB -1.026 62.283 63.200 0.181 0.000 0.844 284 S HN 0.406 nan 8.310 nan 0.000 0.459 285 A N 1.573 124.348 122.820 -0.074 0.000 1.902 285 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 285 A C 1.994 179.501 177.584 -0.129 0.000 1.181 285 A CA 1.496 53.491 52.037 -0.070 0.000 0.623 285 A CB -0.555 18.430 19.000 -0.024 0.000 0.818 285 A HN 0.544 nan 8.150 nan 0.000 0.443 286 E N -0.796 119.288 120.200 -0.193 0.000 2.106 286 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 286 E C 2.032 178.436 176.600 -0.327 0.000 0.984 286 E CA 1.211 57.477 56.400 -0.222 0.000 0.806 286 E CB -0.071 29.496 29.700 -0.221 0.000 0.750 286 E HN 0.724 nan 8.360 nan 0.000 0.458 287 E N 1.146 120.998 120.200 -0.579 0.000 2.047 287 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 287 E C 1.839 178.260 176.600 -0.298 0.000 0.987 287 E CA 1.052 57.078 56.400 -0.624 0.000 0.799 287 E CB -0.113 28.872 29.700 -1.191 0.000 0.752 287 E HN 0.104 nan 8.360 nan 0.000 0.449 288 I N 1.459 121.902 120.570 -0.212 0.000 2.315 288 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 288 I C 1.673 177.777 176.117 -0.020 0.000 1.117 288 I CA 1.048 62.301 61.300 -0.079 0.000 1.404 288 I CB -1.449 36.528 38.000 -0.039 0.000 1.071 288 I HN 0.198 nan 8.210 nan 0.000 0.419 289 N N 1.330 120.017 118.700 -0.022 0.000 2.166 289 N HA -0.166 4.574 4.740 -0.001 0.000 0.186 289 N C 1.764 177.302 175.510 0.047 0.000 1.019 289 N CA 1.083 54.176 53.050 0.071 0.000 0.856 289 N CB -0.196 38.321 38.487 0.050 0.000 0.993 289 N HN 0.434 nan 8.380 nan 0.000 0.426 290 K N 0.577 120.949 120.400 -0.046 0.000 2.026 290 K HA 0.015 4.335 4.320 -0.001 0.000 0.208 290 K C 2.094 178.648 176.600 -0.077 0.000 1.048 290 K CA 0.857 57.103 56.287 -0.069 0.000 0.929 290 K CB -0.133 32.297 32.500 -0.117 0.000 0.713 290 K HN 0.146 nan 8.250 nan 0.000 0.439 291 I N 1.450 121.977 120.570 -0.072 0.000 2.179 291 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 291 I C 2.476 178.637 176.117 0.075 0.000 1.088 291 I CA 1.444 62.728 61.300 -0.027 0.000 1.357 291 I CB -0.346 37.670 38.000 0.026 0.000 1.051 291 I HN 0.242 nan 8.210 nan 0.000 0.409 292 Q N 0.628 120.453 119.800 0.041 0.000 2.124 292 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 292 Q C 2.477 178.268 176.000 -0.348 0.000 0.977 292 Q CA 1.603 57.403 55.803 -0.005 0.000 0.850 292 Q CB -0.271 28.530 28.738 0.105 0.000 0.901 292 Q HN 0.581 nan 8.270 nan 0.000 0.429 293 A N 0.683 123.254 122.820 -0.415 0.000 1.933 293 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 293 A C 1.849 179.191 177.584 -0.403 0.000 1.175 293 A CA 1.091 52.737 52.037 -0.653 0.000 0.628 293 A CB -0.760 18.128 19.000 -0.188 0.000 0.814 293 A HN 0.442 nan 8.150 nan 0.000 0.444 294 F N -0.636 119.058 119.950 -0.427 0.000 2.171 294 F HA -0.114 4.413 4.527 -0.001 0.000 0.300 294 F C 1.479 176.891 175.800 -0.647 0.000 1.090 294 F CA 1.446 59.105 58.000 -0.568 0.000 1.293 294 F CB -0.199 38.342 39.000 -0.764 0.000 1.013 294 F HN 0.197 nan 8.300 nan 0.000 0.486 295 F N -0.267 119.495 119.950 -0.313 0.000 2.765 295 F HA 0.303 4.830 4.527 -0.000 0.000 0.302 295 F C 2.212 177.885 175.800 -0.212 0.000 1.111 295 F CA 0.420 58.246 58.000 -0.290 0.000 1.359 295 F CB -1.079 37.818 39.000 -0.171 0.000 1.097 295 F HN 0.032 nan 8.300 nan 0.000 0.577 296 A N 0.424 123.124 122.820 -0.200 0.000 1.940 296 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 296 A C 1.777 179.320 177.584 -0.069 0.000 1.176 296 A CA 2.146 54.072 52.037 -0.186 0.000 0.631 296 A CB -0.680 18.042 19.000 -0.464 0.000 0.814 296 A HN 0.417 nan 8.150 nan 0.000 0.446 297 D N -1.090 119.236 120.400 -0.122 0.000 2.463 297 D HA 0.148 4.788 4.640 -0.001 0.000 0.224 297 D C -0.077 176.199 176.300 -0.040 0.000 1.174 297 D CA -0.041 53.916 54.000 -0.073 0.000 0.829 297 D CB -0.046 40.690 40.800 -0.107 0.000 0.993 297 D HN 0.320 nan 8.370 nan 0.000 0.497 298 K N 0.654 121.074 120.400 0.034 0.000 2.270 298 K HA 0.285 4.605 4.320 -0.001 0.000 0.255 298 K C -0.266 176.472 176.600 0.231 0.000 0.936 298 K CA -0.768 55.614 56.287 0.157 0.000 0.809 298 K CB 2.146 34.799 32.500 0.254 0.000 1.131 298 K HN -0.089 nan 8.250 nan 0.000 0.427 299 E N 2.635 122.899 120.200 0.107 0.000 2.283 299 E HA 0.103 4.453 4.350 -0.001 0.000 0.278 299 E C -1.935 174.442 176.600 -0.373 0.000 1.027 299 E CA -2.254 54.115 56.400 -0.051 0.000 0.843 299 E CB 1.058 30.737 29.700 -0.036 0.000 1.062 299 E HN 0.289 nan 8.360 nan 0.000 0.401 300 P HA -0.197 nan 4.420 nan 0.000 0.216 300 P C 0.552 177.449 177.300 -0.672 0.000 1.154 300 P CA 1.425 63.696 63.100 -1.381 0.000 0.865 300 P CB 0.368 31.696 31.700 -0.620 0.000 0.789 301 E N -1.259 118.763 120.200 -0.295 0.000 2.333 301 E HA -0.168 4.182 4.350 -0.001 0.000 0.198 301 E C 1.352 177.925 176.600 -0.044 0.000 1.007 301 E CA 1.131 57.460 56.400 -0.117 0.000 0.845 301 E CB -0.640 29.023 29.700 -0.062 0.000 0.766 301 E HN 0.332 nan 8.360 nan 0.000 0.507 302 D N -1.241 119.137 120.400 -0.036 0.000 2.369 302 D HA -0.035 4.604 4.640 -0.001 0.000 0.211 302 D C -0.577 175.891 176.300 0.280 0.000 1.077 302 D CA -0.196 53.865 54.000 0.102 0.000 0.842 302 D CB 0.181 41.044 40.800 0.104 0.000 0.947 302 D HN -0.041 nan 8.370 nan 0.000 0.509 303 Y N 1.643 122.071 120.300 0.213 0.000 2.810 303 Y HA 0.143 4.692 4.550 -0.001 0.000 0.332 303 Y C 1.326 177.362 175.900 0.227 0.000 1.243 303 Y CA 0.007 58.310 58.100 0.340 0.000 1.537 303 Y CB 0.180 38.804 38.460 0.273 0.000 1.265 303 Y HN -0.072 nan 8.280 nan 0.000 0.572 304 R N 1.752 122.391 120.500 0.232 0.000 3.084 304 R HA 0.502 4.842 4.340 -0.001 0.000 0.234 304 R C -0.327 175.879 176.300 -0.158 0.000 1.433 304 R CA -1.392 54.653 56.100 -0.091 0.000 1.053 304 R CB 1.047 31.151 30.300 -0.327 0.000 1.449 304 R HN 0.585 nan 8.270 nan 0.000 0.505 305 R N 0.801 121.272 120.500 -0.048 0.000 2.357 305 R HA 0.329 4.668 4.340 -0.001 0.000 0.296 305 R C -1.086 175.222 176.300 0.012 0.000 1.052 305 R CA -0.067 56.087 56.100 0.088 0.000 0.988 305 R CB 0.504 30.527 30.300 -0.461 0.000 1.025 305 R HN 0.467 nan 8.270 nan 0.000 0.469 306 Y N 1.852 122.470 120.300 0.531 0.000 2.499 306 Y HA 0.329 4.878 4.550 -0.001 0.000 0.347 306 Y C 0.011 176.158 175.900 0.411 0.000 0.987 306 Y CA -0.990 57.386 58.100 0.459 0.000 1.044 306 Y CB 1.667 40.321 38.460 0.323 0.000 1.245 306 Y HN 0.386 nan 8.280 nan 0.000 0.461 307 K N 2.533 123.196 120.400 0.437 0.000 2.219 307 K HA 0.184 4.504 4.320 -0.001 0.000 0.258 307 K C 1.252 177.974 176.600 0.204 0.000 1.008 307 K CA -0.123 56.380 56.287 0.361 0.000 0.928 307 K CB 0.770 33.357 32.500 0.145 0.000 0.983 307 K HN 0.813 nan 8.250 nan 0.000 0.484 308 I N -1.002 119.671 120.570 0.170 0.000 2.700 308 I HA -0.194 3.976 4.170 -0.001 0.000 0.261 308 I C 1.195 177.076 176.117 -0.393 0.000 1.219 308 I CA 1.294 62.584 61.300 -0.015 0.000 1.463 308 I CB -0.364 37.702 38.000 0.108 0.000 1.092 308 I HN 0.554 nan 8.210 nan 0.000 0.452 309 D N 1.126 121.295 120.400 -0.384 0.000 2.349 309 D HA 0.112 4.752 4.640 -0.001 0.000 0.224 309 D C 1.662 177.656 176.300 -0.509 0.000 1.029 309 D CA 0.766 54.311 54.000 -0.758 0.000 0.879 309 D CB 0.219 40.852 40.800 -0.278 0.000 0.906 309 D HN 0.544 nan 8.370 nan 0.000 0.528 310 G N 0.330 108.896 108.800 -0.389 0.000 2.232 310 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.226 310 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.226 310 G C 0.044 175.017 174.900 0.123 0.000 0.996 310 G CA 0.027 44.992 45.100 -0.225 0.000 0.626 310 G HN 0.543 nan 8.290 nan 0.000 0.509 311 E N 2.843 123.071 120.200 0.046 0.000 2.480 311 E HA 0.313 4.662 4.350 -0.001 0.000 0.258 311 E C -1.912 174.767 176.600 0.132 0.000 0.984 311 E CA -1.070 55.352 56.400 0.037 0.000 0.930 311 E CB 0.841 30.483 29.700 -0.096 0.000 0.936 311 E HN 0.300 nan 8.360 nan 0.000 0.466 312 P HA 0.143 nan 4.420 nan 0.000 0.286 312 P C -1.038 176.205 177.300 -0.095 0.000 1.261 312 P CA -0.188 63.007 63.100 0.158 0.000 0.821 312 P CB 0.638 32.476 31.700 0.230 0.000 1.013 313 F N 0.296 120.169 119.950 -0.128 0.000 2.411 313 F HA 0.271 4.798 4.527 -0.000 0.000 0.324 313 F C 2.119 177.856 175.800 -0.105 0.000 1.086 313 F CA -0.234 57.681 58.000 -0.141 0.000 1.028 313 F CB 0.891 39.764 39.000 -0.213 0.000 1.284 313 F HN 0.361 nan 8.300 nan 0.000 0.501 314 E N -0.093 120.181 120.200 0.125 0.000 2.107 314 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 314 E C 0.330 176.966 176.600 0.061 0.000 0.982 314 E CA 0.493 56.931 56.400 0.064 0.000 0.809 314 E CB -0.020 29.704 29.700 0.041 0.000 0.756 314 E HN 0.517 nan 8.360 nan 0.000 0.459 315 E N 2.012 122.244 120.200 0.054 0.000 2.465 315 E HA -0.071 4.279 4.350 -0.001 0.000 0.260 315 E C -0.415 176.227 176.600 0.070 0.000 0.980 315 E CA 0.004 56.414 56.400 0.016 0.000 0.927 315 E CB 0.511 30.146 29.700 -0.107 0.000 0.934 315 E HN -0.190 nan 8.360 nan 0.000 0.459 316 K N 2.345 122.811 120.400 0.109 0.000 2.126 316 K HA 0.086 4.406 4.320 -0.001 0.000 0.257 316 K C -0.047 176.717 176.600 0.274 0.000 1.007 316 K CA -0.336 56.048 56.287 0.162 0.000 0.928 316 K CB 1.476 34.049 32.500 0.122 0.000 1.013 316 K HN 0.528 nan 8.250 nan 0.000 0.473 317 S N 1.246 117.129 115.700 0.305 0.000 2.549 317 S HA 0.022 4.492 4.470 -0.001 0.000 0.286 317 S C 1.288 175.952 174.600 0.106 0.000 1.314 317 S CA -0.280 58.091 58.200 0.285 0.000 1.062 317 S CB 0.134 63.532 63.200 0.329 0.000 0.865 317 S HN 0.486 nan 8.310 nan 0.000 0.498 318 L N 4.154 125.307 121.223 -0.117 0.000 2.509 318 L HA 0.192 4.532 4.340 -0.001 0.000 0.222 318 L C 0.433 176.982 176.870 -0.536 0.000 1.123 318 L CA 0.367 55.039 54.840 -0.281 0.000 0.856 318 L CB -0.122 41.728 42.059 -0.349 0.000 0.985 318 L HN 0.714 nan 8.230 nan 0.000 0.456 319 H N -0.863 118.276 119.070 0.116 0.000 2.597 319 H HA 0.187 4.742 4.556 -0.001 0.000 0.225 319 H C -1.805 173.641 175.328 0.196 0.000 1.422 319 H CA -1.260 54.916 56.048 0.212 0.000 1.335 319 H CB 0.630 30.603 29.762 0.352 0.000 1.783 319 H HN 0.016 nan 8.280 nan 0.000 0.513 320 P HA -0.125 nan 4.420 nan 0.000 0.218 320 P C 1.598 179.005 177.300 0.177 0.000 1.149 320 P CA 0.624 63.860 63.100 0.227 0.000 0.817 320 P CB 0.620 32.433 31.700 0.189 0.000 0.785 321 V N 0.672 120.693 119.914 0.177 0.000 2.358 321 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 321 V C 2.910 179.098 176.094 0.158 0.000 1.047 321 V CA 2.399 64.817 62.300 0.197 0.000 1.035 321 V CB -1.857 30.106 31.823 0.233 0.000 0.658 321 V HN 0.172 nan 8.190 nan 0.000 0.452 322 G N -0.122 108.761 108.800 0.138 0.000 2.422 322 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 322 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 322 G C 1.567 176.423 174.900 -0.074 0.000 1.146 322 G CA 1.074 46.193 45.100 0.032 0.000 0.769 322 G HN 0.429 nan 8.290 nan 0.000 0.547 323 L N 0.918 122.012 121.223 -0.214 0.000 2.017 323 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 323 L C 2.671 179.346 176.870 -0.325 0.000 1.073 323 L CA 1.341 55.831 54.840 -0.582 0.000 0.745 323 L CB -0.547 40.925 42.059 -0.977 0.000 0.894 323 L HN 0.274 nan 8.230 nan 0.000 0.432 324 I N -0.372 120.125 120.570 -0.122 0.000 2.163 324 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 324 I C 2.595 178.600 176.117 -0.187 0.000 1.085 324 I CA 1.319 62.595 61.300 -0.041 0.000 1.347 324 I CB -0.686 37.394 38.000 0.133 0.000 1.044 324 I HN 0.384 nan 8.210 nan 0.000 0.408 325 A N 0.862 123.509 122.820 -0.287 0.000 1.902 325 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 325 A C 2.453 179.723 177.584 -0.523 0.000 1.181 325 A CA 2.644 54.235 52.037 -0.742 0.000 0.623 325 A CB -1.264 17.426 19.000 -0.517 0.000 0.818 325 A HN 0.549 nan 8.150 nan 0.000 0.443 326 T N -2.027 112.364 114.554 -0.272 0.000 2.821 326 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 326 T C 1.653 176.274 174.700 -0.132 0.000 1.046 326 T CA 1.422 63.429 62.100 -0.156 0.000 1.139 326 T CB -0.547 68.300 68.868 -0.033 0.000 0.871 326 T HN 0.366 nan 8.240 nan 0.000 0.454 327 N N 2.197 120.809 118.700 -0.145 0.000 2.166 327 N HA 0.104 4.844 4.740 -0.001 0.000 0.186 327 N C 2.193 177.663 175.510 -0.066 0.000 1.019 327 N CA 1.445 54.445 53.050 -0.083 0.000 0.856 327 N CB -0.756 37.664 38.487 -0.112 0.000 0.993 327 N HN 0.642 nan 8.380 nan 0.000 0.426 328 A N 0.913 123.652 122.820 -0.135 0.000 1.898 328 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 328 A C 2.248 179.759 177.584 -0.122 0.000 1.181 328 A CA 1.187 53.169 52.037 -0.091 0.000 0.620 328 A CB -0.522 18.386 19.000 -0.154 0.000 0.819 328 A HN 0.283 nan 8.150 nan 0.000 0.442 329 M N 0.003 119.475 119.600 -0.212 0.000 2.213 329 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 329 M C 1.912 178.151 176.300 -0.103 0.000 1.062 329 M CA 1.683 56.887 55.300 -0.160 0.000 1.105 329 M CB -0.327 32.182 32.600 -0.153 0.000 1.385 329 M HN 0.394 nan 8.290 nan 0.000 0.417 330 G N -0.943 107.814 108.800 -0.072 0.000 2.470 330 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.220 330 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.220 330 G C 1.368 176.257 174.900 -0.019 0.000 1.121 330 G CA 0.998 46.075 45.100 -0.039 0.000 0.766 330 G HN 0.539 nan 8.290 nan 0.000 0.553 331 S N 0.337 116.039 115.700 0.003 0.000 2.440 331 S HA -0.025 4.445 4.470 -0.001 0.000 0.238 331 S C 2.114 176.717 174.600 0.006 0.000 1.010 331 S CA 0.478 58.709 58.200 0.052 0.000 0.972 331 S CB -0.170 63.112 63.200 0.137 0.000 0.774 331 S HN 0.371 nan 8.310 nan 0.000 0.501 332 L N 0.495 121.688 121.223 -0.049 0.000 2.353 332 L HA -0.062 4.277 4.340 -0.001 0.000 0.220 332 L C 2.265 179.110 176.870 -0.043 0.000 1.133 332 L CA 0.909 55.707 54.840 -0.069 0.000 0.798 332 L CB -0.395 41.606 42.059 -0.096 0.000 0.922 332 L HN 0.324 nan 8.230 nan 0.000 0.445 333 A N -2.207 120.595 122.820 -0.030 0.000 2.308 333 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 333 A C 1.238 178.822 177.584 0.000 0.000 1.216 333 A CA 0.370 52.398 52.037 -0.014 0.000 0.864 333 A CB 0.248 19.238 19.000 -0.018 0.000 0.902 333 A HN 0.173 nan 8.150 nan 0.000 0.499 334 S N -0.207 115.502 115.700 0.015 0.000 2.680 334 S HA 0.211 4.680 4.470 -0.001 0.000 0.153 334 S C 0.796 175.440 174.600 0.073 0.000 1.224 334 S CA 0.231 58.450 58.200 0.032 0.000 1.197 334 S CB -0.188 63.027 63.200 0.026 0.000 1.634 334 S HN 0.799 nan 8.310 nan 0.000 0.422 335 V N -0.407 119.546 119.914 0.065 0.000 2.568 335 V HA 0.022 4.142 4.120 -0.001 0.000 0.253 335 V C 1.070 177.284 176.094 0.199 0.000 1.072 335 V CA 1.795 64.166 62.300 0.119 0.000 1.084 335 V CB -0.322 31.512 31.823 0.018 0.000 0.676 335 V HN 0.598 nan 8.190 nan 0.000 0.469 336 D N 1.123 121.587 120.400 0.107 0.000 2.368 336 D HA 0.250 4.890 4.640 -0.001 0.000 0.218 336 D C 1.188 177.504 176.300 0.027 0.000 1.112 336 D CA 0.693 54.738 54.000 0.076 0.000 0.834 336 D CB 0.614 41.439 40.800 0.041 0.000 0.953 336 D HN 0.610 nan 8.370 nan 0.000 0.505 337 G N 2.407 111.231 108.800 0.040 0.000 2.554 337 G HA2 0.093 4.053 3.960 -0.001 0.000 0.238 337 G HA3 0.093 4.053 3.960 -0.001 0.000 0.238 337 G C -0.985 173.856 174.900 -0.098 0.000 1.259 337 G CA -0.729 44.367 45.100 -0.006 0.000 0.843 337 G HN -0.044 nan 8.290 nan 0.000 0.582 338 P HA -0.108 nan 4.420 nan 0.000 0.222 338 P C 0.128 177.036 177.300 -0.653 0.000 1.147 338 P CA 1.386 64.169 63.100 -0.529 0.000 0.790 338 P CB 0.104 31.338 31.700 -0.778 0.000 0.780 339 Y N -1.727 118.571 120.300 -0.002 0.000 2.500 339 Y HA 0.505 5.054 4.550 -0.001 0.000 0.246 339 Y C 2.437 178.347 175.900 0.017 0.000 1.146 339 Y CA -0.088 58.015 58.100 0.006 0.000 1.230 339 Y CB -0.812 37.664 38.460 0.028 0.000 1.214 339 Y HN -0.105 nan 8.280 nan 0.000 0.526 340 A N 1.029 123.915 122.820 0.109 0.000 1.865 340 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 340 A C 2.199 179.839 177.584 0.092 0.000 1.191 340 A CA 2.344 54.479 52.037 0.163 0.000 0.623 340 A CB -0.411 18.738 19.000 0.248 0.000 0.826 340 A HN 0.300 nan 8.150 nan 0.000 0.444 341 K N 0.049 120.279 120.400 -0.282 0.000 2.026 341 K HA -0.019 4.300 4.320 -0.001 0.000 0.208 341 K C 2.005 178.533 176.600 -0.120 0.000 1.048 341 K CA 1.798 57.718 56.287 -0.613 0.000 0.929 341 K CB -0.625 31.428 32.500 -0.745 0.000 0.713 341 K HN 0.337 nan 8.250 nan 0.000 0.439 342 A N 1.021 123.830 122.820 -0.019 0.000 1.908 342 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 342 A C 2.029 179.707 177.584 0.157 0.000 1.181 342 A CA 1.890 53.978 52.037 0.085 0.000 0.627 342 A CB -0.722 18.353 19.000 0.125 0.000 0.818 342 A HN 0.470 nan 8.150 nan 0.000 0.445 343 N N -0.046 118.759 118.700 0.176 0.000 2.142 343 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 343 N C 1.760 177.430 175.510 0.267 0.000 1.023 343 N CA 1.625 54.792 53.050 0.195 0.000 0.852 343 N CB -0.205 38.378 38.487 0.160 0.000 0.998 343 N HN 0.283 nan 8.380 nan 0.000 0.424 344 V N 1.997 122.104 119.914 0.322 0.000 2.407 344 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 344 V C 1.669 178.080 176.094 0.529 0.000 1.055 344 V CA 1.576 64.158 62.300 0.471 0.000 1.049 344 V CB -0.426 31.760 31.823 0.604 0.000 0.662 344 V HN 0.175 nan 8.190 nan 0.000 0.455 345 D N -0.172 120.476 120.400 0.414 0.000 2.117 345 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 345 D C 1.975 178.494 176.300 0.365 0.000 0.982 345 D CA 1.028 55.273 54.000 0.409 0.000 0.828 345 D CB -0.257 40.698 40.800 0.257 0.000 0.967 345 D HN 0.340 nan 8.370 nan 0.000 0.464 346 L N 0.290 121.693 121.223 0.299 0.000 2.012 346 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 346 L C 2.082 179.135 176.870 0.305 0.000 1.073 346 L CA 1.433 56.428 54.840 0.257 0.000 0.748 346 L CB -0.782 41.407 42.059 0.216 0.000 0.891 346 L HN -0.067 nan 8.230 nan 0.000 0.431 347 F N -0.822 119.228 119.950 0.168 0.000 2.134 347 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 347 F C 2.304 178.171 175.800 0.112 0.000 1.097 347 F CA 1.755 59.810 58.000 0.093 0.000 1.264 347 F CB -0.944 38.102 39.000 0.078 0.000 1.001 347 F HN 0.361 nan 8.300 nan 0.000 0.479 348 W N 1.692 122.934 121.300 -0.097 0.000 2.342 348 W HA -0.238 4.422 4.660 -0.001 0.000 0.297 348 W C 1.103 177.531 176.519 -0.151 0.000 1.213 348 W CA 2.019 59.183 57.345 -0.301 0.000 1.251 348 W CB -0.805 28.483 29.460 -0.286 0.000 1.136 348 W HN 0.139 nan 8.180 nan 0.000 0.526 349 N N -0.661 118.158 118.700 0.199 0.000 2.370 349 N HA -0.011 4.729 4.740 -0.001 0.000 0.198 349 N C -0.607 174.944 175.510 0.068 0.000 1.156 349 N CA 0.303 53.438 53.050 0.143 0.000 0.839 349 N CB 0.227 38.835 38.487 0.202 0.000 0.989 349 N HN -0.227 nan 8.380 nan 0.000 0.468 350 T N 1.854 116.432 114.554 0.040 0.000 2.788 350 T HA 0.322 4.672 4.350 -0.001 0.000 0.296 350 T C -2.480 172.298 174.700 0.130 0.000 1.009 350 T CA -1.451 60.712 62.100 0.105 0.000 0.949 350 T CB 1.872 70.862 68.868 0.204 0.000 0.946 350 T HN -0.128 nan 8.240 nan 0.000 0.453 351 P HA 0.209 nan 4.420 nan 0.000 0.274 351 P C 0.051 177.337 177.300 -0.024 0.000 1.237 351 P CA -0.750 62.350 63.100 -0.000 0.000 0.793 351 P CB 0.373 32.048 31.700 -0.043 0.000 0.977 352 V N -0.139 119.566 119.914 -0.349 0.000 2.999 352 V HA 0.140 4.260 4.120 -0.001 0.000 0.307 352 V C 0.645 176.618 176.094 -0.203 0.000 1.084 352 V CA -0.448 61.502 62.300 -0.584 0.000 1.155 352 V CB -0.082 31.319 31.823 -0.703 0.000 0.975 352 V HN 0.439 nan 8.190 nan 0.000 0.490 353 R N 2.005 122.436 120.500 -0.115 0.000 2.594 353 R HA 0.432 4.771 4.340 -0.001 0.000 0.272 353 R C 0.300 176.579 176.300 -0.036 0.000 1.074 353 R CA 0.378 56.467 56.100 -0.019 0.000 1.105 353 R CB 0.705 31.037 30.300 0.054 0.000 1.008 353 R HN 1.154 nan 8.270 nan 0.000 0.472 354 T N 0.257 114.804 114.554 -0.011 0.000 2.949 354 T HA 0.787 5.137 4.350 -0.001 0.000 0.287 354 T C 0.333 175.043 174.700 0.016 0.000 1.034 354 T CA -0.067 62.026 62.100 -0.011 0.000 1.018 354 T CB 1.795 70.653 68.868 -0.017 0.000 1.135 354 T HN 0.938 nan 8.240 nan 0.000 0.532 355 G N 1.128 109.939 108.800 0.018 0.000 2.655 355 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.680 355 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.680 355 G C 0.262 175.192 174.900 0.051 0.000 1.302 355 G CA -0.214 44.906 45.100 0.032 0.000 0.872 355 G HN 0.756 nan 8.290 nan 0.000 0.540 356 N N -0.100 118.631 118.700 0.053 0.000 2.443 356 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 356 N C 1.693 177.263 175.510 0.099 0.000 1.037 356 N CA 1.126 54.215 53.050 0.064 0.000 0.896 356 N CB -0.012 38.504 38.487 0.047 0.000 0.959 356 N HN 0.535 nan 8.380 nan 0.000 0.442 357 R N 0.733 121.303 120.500 0.117 0.000 2.696 357 R HA 0.193 4.532 4.340 -0.001 0.000 0.355 357 R C 1.356 177.791 176.300 0.226 0.000 1.138 357 R CA -0.185 56.026 56.100 0.184 0.000 1.059 357 R CB 0.398 30.794 30.300 0.160 0.000 1.380 357 R HN 0.288 nan 8.270 nan 0.000 0.578 358 R N -0.669 119.935 120.500 0.173 0.000 2.148 358 R HA -0.135 4.204 4.340 -0.001 0.000 0.223 358 R C 1.488 177.887 176.300 0.166 0.000 1.088 358 R CA 0.952 57.134 56.100 0.136 0.000 0.985 358 R CB -0.620 29.715 30.300 0.058 0.000 0.880 358 R HN 0.204 nan 8.270 nan 0.000 0.451 359 Y N 1.665 122.029 120.300 0.107 0.000 1.938 359 Y HA -0.427 4.122 4.550 -0.001 0.000 0.253 359 Y C 2.230 178.222 175.900 0.154 0.000 1.163 359 Y CA 2.015 60.182 58.100 0.112 0.000 1.086 359 Y CB -1.058 37.481 38.460 0.132 0.000 0.928 359 Y HN 0.095 nan 8.280 nan 0.000 0.493 360 Y N 1.380 121.461 120.300 -0.365 0.000 2.128 360 Y HA -0.214 4.336 4.550 -0.001 0.000 0.284 360 Y C 2.141 177.891 175.900 -0.250 0.000 1.154 360 Y CA 2.227 60.015 58.100 -0.521 0.000 1.149 360 Y CB -0.928 37.229 38.460 -0.506 0.000 0.976 360 Y HN 0.415 nan 8.280 nan 0.000 0.505 361 D N -0.409 119.952 120.400 -0.065 0.000 2.104 361 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 361 D C 1.680 177.967 176.300 -0.023 0.000 0.994 361 D CA 1.679 55.670 54.000 -0.015 0.000 0.830 361 D CB -0.260 40.646 40.800 0.176 0.000 0.959 361 D HN 0.311 nan 8.370 nan 0.000 0.452 362 N N -0.373 118.299 118.700 -0.048 0.000 2.331 362 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 362 N C 1.442 176.892 175.510 -0.101 0.000 1.019 362 N CA 0.384 53.397 53.050 -0.062 0.000 0.881 362 N CB -0.422 37.994 38.487 -0.119 0.000 0.972 362 N HN 0.281 nan 8.380 nan 0.000 0.435 363 C N 0.167 119.324 119.300 -0.237 0.000 2.453 363 C HA 0.039 4.499 4.460 -0.001 0.000 0.277 363 C C 2.507 177.291 174.990 -0.344 0.000 1.262 363 C CA 0.120 58.928 59.018 -0.350 0.000 1.718 363 C CB -0.989 26.556 27.740 -0.326 0.000 2.031 363 C HN 0.318 nan 8.230 nan 0.000 0.480 364 L N -0.385 120.690 121.223 -0.247 0.000 2.083 364 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 364 L C 2.126 179.018 176.870 0.036 0.000 1.083 364 L CA 1.689 56.467 54.840 -0.104 0.000 0.752 364 L CB -1.346 40.568 42.059 -0.242 0.000 0.899 364 L HN 0.442 nan 8.230 nan 0.000 0.433 365 Y N -0.767 119.508 120.300 -0.042 0.000 2.114 365 Y HA -0.307 4.243 4.550 -0.001 0.000 0.284 365 Y C 2.498 178.523 175.900 0.208 0.000 1.143 365 Y CA 1.474 59.666 58.100 0.154 0.000 1.135 365 Y CB -0.005 38.553 38.460 0.163 0.000 0.980 365 Y HN 0.148 nan 8.280 nan 0.000 0.499 366 L N -0.625 120.789 121.223 0.319 0.000 2.046 366 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 366 L C 1.929 178.909 176.870 0.182 0.000 1.077 366 L CA 1.682 56.654 54.840 0.220 0.000 0.747 366 L CB -1.137 40.953 42.059 0.052 0.000 0.896 366 L HN 0.189 nan 8.230 nan 0.000 0.432 367 F N 0.142 120.159 119.950 0.111 0.000 2.126 367 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 367 F C 2.569 178.480 175.800 0.186 0.000 1.096 367 F CA 1.135 59.202 58.000 0.111 0.000 1.255 367 F CB -1.469 37.587 39.000 0.094 0.000 0.997 367 F HN 0.209 nan 8.300 nan 0.000 0.479 368 A N -0.869 122.117 122.820 0.277 0.000 1.930 368 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 368 A C 2.176 179.945 177.584 0.308 0.000 1.175 368 A CA 1.689 53.782 52.037 0.093 0.000 0.627 368 A CB -0.728 18.024 19.000 -0.412 0.000 0.815 368 A HN 0.304 nan 8.150 nan 0.000 0.443 369 M N -0.301 119.588 119.600 0.481 0.000 2.132 369 M HA 0.010 4.489 4.480 -0.001 0.000 0.263 369 M C 1.848 178.410 176.300 0.436 0.000 1.065 369 M CA 1.403 57.041 55.300 0.564 0.000 1.122 369 M CB -0.570 32.295 32.600 0.441 0.000 1.365 369 M HN 0.390 nan 8.290 nan 0.000 0.411 370 L N -1.106 120.322 121.223 0.342 0.000 2.027 370 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 370 L C 2.507 179.574 176.870 0.328 0.000 1.074 370 L CA 1.178 56.191 54.840 0.287 0.000 0.745 370 L CB -1.110 41.064 42.059 0.192 0.000 0.898 370 L HN 0.353 nan 8.230 nan 0.000 0.433 371 A N 0.110 123.160 122.820 0.383 0.000 1.877 371 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 371 A C 2.191 179.837 177.584 0.103 0.000 1.186 371 A CA 1.383 53.590 52.037 0.284 0.000 0.620 371 A CB -0.752 18.372 19.000 0.205 0.000 0.822 371 A HN 0.369 nan 8.150 nan 0.000 0.443 372 L N 0.561 121.780 121.223 -0.007 0.000 2.362 372 L HA -0.093 4.247 4.340 -0.001 0.000 0.219 372 L C 2.329 179.068 176.870 -0.219 0.000 1.134 372 L CA 1.232 55.873 54.840 -0.331 0.000 0.807 372 L CB -0.169 41.362 42.059 -0.880 0.000 0.927 372 L HN 0.582 nan 8.230 nan 0.000 0.447 373 S N -1.442 114.356 115.700 0.164 0.000 2.556 373 S HA 0.237 4.707 4.470 -0.001 0.000 0.216 373 S C 1.384 176.111 174.600 0.211 0.000 0.970 373 S CA 0.244 58.645 58.200 0.334 0.000 0.912 373 S CB 0.652 64.119 63.200 0.446 0.000 0.790 373 S HN 0.442 nan 8.310 nan 0.000 0.504 374 G N 1.966 110.870 108.800 0.174 0.000 2.160 374 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 374 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 374 G C 0.301 175.271 174.900 0.115 0.000 1.022 374 G CA 0.201 45.412 45.100 0.185 0.000 0.741 374 G HN 0.533 nan 8.290 nan 0.000 0.508 375 N N -0.529 118.253 118.700 0.137 0.000 2.204 375 N HA 0.179 4.919 4.740 -0.001 0.000 0.219 375 N C -0.190 175.411 175.510 0.151 0.000 1.151 375 N CA -0.209 52.893 53.050 0.087 0.000 0.867 375 N CB 0.390 38.943 38.487 0.109 0.000 1.043 375 N HN 0.493 nan 8.380 nan 0.000 0.516 376 F N 2.344 122.327 119.950 0.055 0.000 2.300 376 F HA 0.307 4.834 4.527 -0.001 0.000 0.364 376 F C -0.008 175.875 175.800 0.138 0.000 1.090 376 F CA -0.766 57.349 58.000 0.192 0.000 1.200 376 F CB 0.287 39.430 39.000 0.237 0.000 1.493 376 F HN -0.351 nan 8.300 nan 0.000 0.518 377 K N 4.959 125.413 120.400 0.090 0.000 2.211 377 K HA 0.571 4.890 4.320 -0.001 0.000 0.237 377 K C -0.713 175.367 176.600 -0.866 0.000 1.002 377 K CA -1.040 54.802 56.287 -0.742 0.000 0.885 377 K CB 2.487 34.087 32.500 -1.500 0.000 1.136 377 K HN 0.453 nan 8.250 nan 0.000 0.448 378 I N 1.294 121.156 120.570 -1.180 0.000 2.331 378 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 378 I C -0.934 174.312 176.117 -1.452 0.000 0.998 378 I CA -0.480 60.001 61.300 -1.365 0.000 1.267 378 I CB 0.632 37.887 38.000 -1.240 0.000 1.386 378 I HN 0.360 nan 8.210 nan 0.000 0.476 379 W N 6.608 127.185 121.300 -1.206 0.000 2.294 379 W HA 0.459 5.119 4.660 -0.001 0.000 0.314 379 W C -0.467 175.890 176.519 -0.270 0.000 1.044 379 W CA -0.416 56.546 57.345 -0.639 0.000 1.284 379 W CB 0.563 29.593 29.460 -0.716 0.000 1.231 379 W HN 0.199 nan 8.180 nan 0.000 0.419 380 F N 4.049 124.008 119.950 0.015 0.000 2.370 380 F HA 0.436 4.963 4.527 -0.001 0.000 0.324 380 F C -1.174 174.397 175.800 -0.381 0.000 1.116 380 F CA -2.107 55.839 58.000 -0.089 0.000 1.123 380 F CB -0.128 38.822 39.000 -0.083 0.000 1.238 380 F HN 0.072 nan 8.300 nan 0.000 0.536 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.751 63.100 -0.582 0.000 0.800 381 P CB 0.000 31.353 31.700 -0.578 0.000 0.726