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 2pj8_1_B DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.907 174.900 0.011 0.000 0.946 6 G CA 0.000 45.108 45.100 0.014 0.000 0.502 7 H N 0.073 119.104 119.070 -0.064 0.000 2.652 7 H HA 0.653 5.209 4.556 0.000 0.000 0.349 7 H C -0.783 174.468 175.328 -0.128 0.000 1.099 7 H CA 0.856 56.827 56.048 -0.127 0.000 1.417 7 H CB 1.532 31.209 29.762 -0.142 0.000 1.457 7 H HN 0.508 nan 8.280 nan 0.000 0.568 8 S N 3.719 118.934 115.700 -0.809 0.000 2.547 8 S HA 0.210 4.680 4.470 0.000 0.000 0.281 8 S C -0.228 173.952 174.600 -0.700 0.000 1.118 8 S CA -0.673 57.216 58.200 -0.518 0.000 0.947 8 S CB 0.707 63.790 63.200 -0.195 0.000 1.053 8 S HN 0.614 nan 8.310 nan 0.000 0.482 9 Y N 1.928 122.064 120.300 -0.272 0.000 2.561 9 Y HA 0.227 4.778 4.550 0.000 0.000 0.291 9 Y C 1.802 177.761 175.900 0.099 0.000 1.141 9 Y CA 0.523 58.575 58.100 -0.078 0.000 1.303 9 Y CB 0.326 38.758 38.460 -0.046 0.000 1.015 9 Y HN 0.676 nan 8.280 nan 0.000 0.547 10 E N -0.078 120.209 120.200 0.145 0.000 2.558 10 E HA 0.140 4.490 4.350 0.000 0.000 0.205 10 E C -0.160 176.389 176.600 -0.085 0.000 1.006 10 E CA 0.057 56.510 56.400 0.088 0.000 0.961 10 E CB 0.456 30.234 29.700 0.130 0.000 1.044 10 E HN 0.263 nan 8.360 nan 0.000 0.465 11 K N 0.393 120.706 120.400 -0.145 0.000 2.395 11 K HA 0.354 4.674 4.320 0.000 0.000 0.247 11 K C -1.084 175.413 176.600 -0.172 0.000 0.973 11 K CA -0.941 55.239 56.287 -0.178 0.000 0.828 11 K CB 1.574 34.033 32.500 -0.068 0.000 1.272 11 K HN -0.104 nan 8.250 nan 0.000 0.439 12 Y N 1.228 121.629 120.300 0.168 0.000 2.402 12 Y HA 0.114 4.665 4.550 0.000 0.000 0.333 12 Y C 0.559 176.619 175.900 0.266 0.000 1.076 12 Y CA -0.250 57.987 58.100 0.229 0.000 1.299 12 Y CB 0.282 38.948 38.460 0.343 0.000 1.197 12 Y HN 0.272 nan 8.280 nan 0.000 0.517 13 N N 3.236 122.088 118.700 0.253 0.000 2.443 13 N HA 0.134 4.874 4.740 0.000 0.000 0.295 13 N C -0.528 174.825 175.510 -0.260 0.000 1.076 13 N CA -0.711 52.336 53.050 -0.005 0.000 0.919 13 N CB 1.290 39.725 38.487 -0.087 0.000 1.176 13 N HN 0.668 nan 8.380 nan 0.000 0.487 14 N N 0.414 118.585 118.700 -0.882 0.000 2.354 14 N HA -0.036 4.704 4.740 0.000 0.000 0.246 14 N C 1.097 176.380 175.510 -0.377 0.000 1.285 14 N CA -0.538 51.701 53.050 -1.353 0.000 0.925 14 N CB 0.956 38.513 38.487 -1.550 0.000 1.174 14 N HN 0.683 nan 8.380 nan 0.000 0.478 15 W N 0.376 121.462 121.300 -0.357 0.000 2.338 15 W HA -0.192 4.469 4.660 0.000 0.000 0.304 15 W C 1.351 177.851 176.519 -0.032 0.000 1.212 15 W CA 1.601 58.932 57.345 -0.023 0.000 1.264 15 W CB 0.102 29.600 29.460 0.063 0.000 1.142 15 W HN 0.730 nan 8.180 nan 0.000 0.512 16 E N -0.141 119.912 120.200 -0.246 0.000 2.118 16 E HA -0.208 4.142 4.350 0.000 0.000 0.195 16 E C 1.891 178.302 176.600 -0.315 0.000 0.992 16 E CA 2.257 58.473 56.400 -0.308 0.000 0.804 16 E CB -0.310 29.301 29.700 -0.149 0.000 0.741 16 E HN 0.163 nan 8.360 nan 0.000 0.458 17 T N 1.372 115.777 114.554 -0.249 0.000 2.777 17 T HA -0.058 4.292 4.350 0.000 0.000 0.266 17 T C 2.051 176.675 174.700 -0.127 0.000 1.040 17 T CA 1.113 63.120 62.100 -0.155 0.000 1.141 17 T CB -0.139 68.657 68.868 -0.121 0.000 0.868 17 T HN 0.177 nan 8.240 nan 0.000 0.444 18 I N 1.087 121.549 120.570 -0.180 0.000 2.179 18 I HA -0.194 3.976 4.170 0.000 0.000 0.242 18 I C 2.765 178.722 176.117 -0.267 0.000 1.088 18 I CA 1.506 62.729 61.300 -0.129 0.000 1.357 18 I CB -0.415 37.560 38.000 -0.042 0.000 1.051 18 I HN 0.367 nan 8.210 nan 0.000 0.409 19 E N 1.466 121.222 120.200 -0.741 0.000 2.058 19 E HA -0.271 4.080 4.350 0.000 0.000 0.194 19 E C 2.253 178.600 176.600 -0.423 0.000 0.997 19 E CA 1.588 57.560 56.400 -0.712 0.000 0.801 19 E CB -0.074 29.140 29.700 -0.811 0.000 0.746 19 E HN 0.472 nan 8.360 nan 0.000 0.450 20 A N 0.530 123.169 122.820 -0.302 0.000 1.933 20 A HA -0.191 4.129 4.320 0.000 0.000 0.218 20 A C 1.897 179.363 177.584 -0.196 0.000 1.175 20 A CA 1.414 53.324 52.037 -0.213 0.000 0.628 20 A CB -1.217 17.697 19.000 -0.144 0.000 0.814 20 A HN 0.726 nan 8.150 nan 0.000 0.444 21 W N 1.849 122.932 121.300 -0.362 0.000 2.358 21 W HA -0.243 4.418 4.660 0.000 0.000 0.303 21 W C 2.479 178.781 176.519 -0.361 0.000 1.208 21 W CA 3.053 60.139 57.345 -0.431 0.000 1.274 21 W CB -0.578 28.482 29.460 -0.666 0.000 1.138 21 W HN 0.411 nan 8.180 nan 0.000 0.515 22 T N -1.017 113.267 114.554 -0.451 0.000 2.833 22 T HA -0.260 4.090 4.350 0.000 0.000 0.269 22 T C 1.742 176.064 174.700 -0.631 0.000 1.054 22 T CA 1.740 63.419 62.100 -0.701 0.000 1.135 22 T CB -0.446 68.110 68.868 -0.520 0.000 0.869 22 T HN 0.086 nan 8.240 nan 0.000 0.466 23 K N 1.221 121.318 120.400 -0.504 0.000 2.031 23 K HA 0.004 4.324 4.320 0.000 0.000 0.205 23 K C 2.557 178.951 176.600 -0.343 0.000 1.049 23 K CA 1.604 57.666 56.287 -0.374 0.000 0.939 23 K CB -0.760 31.569 32.500 -0.285 0.000 0.717 23 K HN 0.381 nan 8.250 nan 0.000 0.438 24 Q N 0.180 119.766 119.800 -0.357 0.000 2.050 24 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 24 Q C 2.020 177.809 176.000 -0.352 0.000 0.980 24 Q CA 1.820 57.447 55.803 -0.295 0.000 0.840 24 Q CB -0.657 27.939 28.738 -0.237 0.000 0.898 24 Q HN 0.183 nan 8.270 nan 0.000 0.424 25 V N -0.233 119.328 119.914 -0.589 0.000 2.515 25 V HA -0.224 3.896 4.120 0.000 0.000 0.250 25 V C 1.702 177.565 176.094 -0.385 0.000 1.058 25 V CA 2.408 64.378 62.300 -0.551 0.000 1.064 25 V CB -0.489 30.748 31.823 -0.976 0.000 0.675 25 V HN 0.557 nan 8.190 nan 0.000 0.461 26 T N -0.574 113.745 114.554 -0.392 0.000 2.812 26 T HA -0.109 4.242 4.350 0.000 0.000 0.264 26 T C 2.054 176.643 174.700 -0.186 0.000 1.042 26 T CA 1.660 63.604 62.100 -0.260 0.000 1.140 26 T CB -0.223 68.498 68.868 -0.245 0.000 0.870 26 T HN 0.533 nan 8.240 nan 0.000 0.445 27 S N 1.434 117.021 115.700 -0.188 0.000 2.383 27 S HA -0.110 4.360 4.470 0.000 0.000 0.229 27 S C 1.969 176.502 174.600 -0.112 0.000 1.030 27 S CA 1.080 59.200 58.200 -0.134 0.000 1.002 27 S CB -0.245 62.877 63.200 -0.129 0.000 0.829 27 S HN 0.602 nan 8.310 nan 0.000 0.467 28 E N 0.753 120.877 120.200 -0.126 0.000 2.371 28 E HA 0.099 4.449 4.350 0.000 0.000 0.194 28 E C 0.016 176.565 176.600 -0.084 0.000 1.012 28 E CA 0.288 56.632 56.400 -0.094 0.000 0.860 28 E CB 0.136 29.781 29.700 -0.092 0.000 0.811 28 E HN 0.372 nan 8.360 nan 0.000 0.502 29 N N 0.948 119.586 118.700 -0.103 0.000 2.646 29 N HA 0.085 4.825 4.740 0.000 0.000 0.303 29 N C -2.261 173.193 175.510 -0.094 0.000 1.921 29 N CA -0.684 52.312 53.050 -0.091 0.000 0.872 29 N CB 1.235 39.663 38.487 -0.099 0.000 1.327 29 N HN 0.074 nan 8.380 nan 0.000 0.492 30 P HA -0.084 nan 4.420 nan 0.000 0.226 30 P C 0.645 177.903 177.300 -0.069 0.000 1.153 30 P CA 1.081 64.138 63.100 -0.072 0.000 0.777 30 P CB 0.238 31.903 31.700 -0.058 0.000 0.794 31 D N -0.670 119.685 120.400 -0.075 0.000 2.363 31 D HA -0.046 4.594 4.640 0.000 0.000 0.220 31 D C 1.635 177.851 176.300 -0.141 0.000 0.994 31 D CA 0.540 54.487 54.000 -0.088 0.000 0.890 31 D CB -0.527 40.229 40.800 -0.073 0.000 0.906 31 D HN 0.275 nan 8.370 nan 0.000 0.530 32 L N -0.901 120.237 121.223 -0.142 0.000 3.076 32 L HA 0.345 4.686 4.340 0.000 0.000 0.271 32 L C 0.232 177.038 176.870 -0.107 0.000 1.152 32 L CA 0.015 54.749 54.840 -0.177 0.000 0.996 32 L CB 1.165 43.093 42.059 -0.219 0.000 1.453 32 L HN -0.167 nan 8.230 nan 0.000 0.571 33 I N 0.051 120.567 120.570 -0.090 0.000 2.533 33 I HA 0.286 4.456 4.170 0.000 0.000 0.290 33 I C -0.433 175.650 176.117 -0.058 0.000 1.056 33 I CA -0.403 60.854 61.300 -0.070 0.000 1.057 33 I CB 2.238 40.173 38.000 -0.108 0.000 1.240 33 I HN -0.044 nan 8.210 nan 0.000 0.423 34 S N 5.833 121.521 115.700 -0.020 0.000 2.503 34 S HA 0.676 5.146 4.470 0.000 0.000 0.301 34 S C -0.668 173.941 174.600 0.015 0.000 1.087 34 S CA -0.924 57.275 58.200 -0.002 0.000 1.042 34 S CB 2.455 65.676 63.200 0.035 0.000 1.043 34 S HN 0.702 nan 8.310 nan 0.000 0.489 35 R N 1.226 121.726 120.500 0.001 0.000 2.445 35 R HA 0.641 4.981 4.340 0.000 0.000 0.308 35 R C -0.651 175.700 176.300 0.085 0.000 0.961 35 R CA -0.234 55.879 56.100 0.021 0.000 0.862 35 R CB 1.330 31.588 30.300 -0.070 0.000 1.144 35 R HN 0.977 nan 8.270 nan 0.000 0.447 36 T N 0.152 114.788 114.554 0.137 0.000 2.887 36 T HA 0.768 5.119 4.350 0.000 0.000 0.292 36 T C -0.740 174.075 174.700 0.191 0.000 1.087 36 T CA -0.943 61.248 62.100 0.152 0.000 1.009 36 T CB 1.874 70.826 68.868 0.140 0.000 1.203 36 T HN 0.579 nan 8.240 nan 0.000 0.518 37 A N 1.017 123.922 122.820 0.142 0.000 2.317 37 A HA 0.726 5.046 4.320 0.000 0.000 0.327 37 A C 0.870 178.477 177.584 0.038 0.000 1.178 37 A CA -1.146 50.923 52.037 0.055 0.000 0.817 37 A CB 0.169 19.162 19.000 -0.012 0.000 1.189 37 A HN 1.173 nan 8.150 nan 0.000 0.489 38 I N -0.456 120.118 120.570 0.005 0.000 4.018 38 I HA 0.602 4.772 4.170 0.000 0.000 0.337 38 I C 0.543 176.677 176.117 0.028 0.000 1.327 38 I CA 0.233 61.557 61.300 0.040 0.000 1.100 38 I CB 0.172 38.179 38.000 0.012 0.000 1.025 38 I HN 0.743 nan 8.210 nan 0.000 0.396 39 G N 1.085 109.876 108.800 -0.014 0.000 2.315 39 G HA2 0.382 4.342 3.960 0.000 0.000 0.294 39 G HA3 0.382 4.342 3.960 0.000 0.000 0.294 39 G C -1.057 173.808 174.900 -0.059 0.000 1.300 39 G CA -0.048 45.037 45.100 -0.025 0.000 0.843 39 G HN 0.238 nan 8.290 nan 0.000 0.527 40 T N -1.892 112.629 114.554 -0.054 0.000 2.887 40 T HA 0.757 5.107 4.350 0.000 0.000 0.288 40 T C 0.691 175.357 174.700 -0.056 0.000 1.021 40 T CA 0.349 62.410 62.100 -0.065 0.000 1.000 40 T CB 1.491 70.327 68.868 -0.055 0.000 1.034 40 T HN 1.569 nan 8.240 nan 0.000 0.467 41 T N -0.031 114.487 114.554 -0.060 0.000 2.732 41 T HA 0.289 4.639 4.350 0.000 0.000 0.287 41 T C 0.944 175.661 174.700 0.028 0.000 0.993 41 T CA -0.673 61.413 62.100 -0.023 0.000 0.966 41 T CB 0.095 68.935 68.868 -0.047 0.000 1.047 41 T HN 0.518 nan 8.240 nan 0.000 0.527 42 F N 0.485 120.399 119.950 -0.060 0.000 2.154 42 F HA 0.057 4.584 4.527 0.000 0.000 0.301 42 F C 1.670 177.450 175.800 -0.033 0.000 1.087 42 F CA 1.413 59.388 58.000 -0.042 0.000 1.274 42 F CB -0.342 38.639 39.000 -0.031 0.000 1.009 42 F HN 0.411 nan 8.300 nan 0.000 0.485 43 L N -0.567 120.659 121.223 0.004 0.000 2.653 43 L HA 0.314 4.654 4.340 0.000 0.000 0.231 43 L C 1.491 178.321 176.870 -0.067 0.000 1.153 43 L CA 0.502 55.302 54.840 -0.066 0.000 0.933 43 L CB -0.534 41.556 42.059 0.050 0.000 1.175 43 L HN 0.369 nan 8.230 nan 0.000 0.473 44 G N -0.181 108.575 108.800 -0.073 0.000 2.141 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 44 G C 0.117 175.008 174.900 -0.015 0.000 0.982 44 G CA -0.361 44.707 45.100 -0.053 0.000 0.662 44 G HN 0.376 nan 8.290 nan 0.000 0.527 45 N N 0.525 119.214 118.700 -0.017 0.000 2.513 45 N HA 0.208 4.949 4.740 0.000 0.000 0.274 45 N C 0.069 175.551 175.510 -0.047 0.000 1.189 45 N CA -0.095 52.967 53.050 0.020 0.000 0.975 45 N CB 0.360 38.814 38.487 -0.056 0.000 1.157 45 N HN 0.470 nan 8.380 nan 0.000 0.465 46 N N 0.795 119.468 118.700 -0.046 0.000 2.430 46 N HA 0.225 4.965 4.740 0.000 0.000 0.265 46 N C -0.253 174.981 175.510 -0.460 0.000 1.100 46 N CA -0.231 52.629 53.050 -0.316 0.000 0.961 46 N CB 1.070 39.227 38.487 -0.551 0.000 1.075 46 N HN 0.364 nan 8.380 nan 0.000 0.478 47 I N 3.889 124.274 120.570 -0.308 0.000 2.278 47 I HA 0.075 4.245 4.170 0.000 0.000 0.296 47 I C -0.389 175.639 176.117 -0.150 0.000 1.121 47 I CA -0.324 60.867 61.300 -0.183 0.000 1.267 47 I CB -0.482 37.460 38.000 -0.098 0.000 1.447 47 I HN 0.379 nan 8.210 nan 0.000 0.509 48 Y N 6.012 126.422 120.300 0.184 0.000 2.336 48 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 48 Y C 0.014 175.962 175.900 0.080 0.000 1.211 48 Y CA -0.529 57.653 58.100 0.136 0.000 1.346 48 Y CB 0.742 39.306 38.460 0.173 0.000 1.271 48 Y HN 0.394 nan 8.280 nan 0.000 0.538 49 L N 3.958 125.298 121.223 0.195 0.000 2.409 49 L HA 0.555 4.895 4.340 0.000 0.000 0.272 49 L C -1.599 175.334 176.870 0.104 0.000 0.980 49 L CA -0.568 54.313 54.840 0.069 0.000 0.826 49 L CB 1.290 43.277 42.059 -0.121 0.000 1.268 49 L HN 0.523 nan 8.230 nan 0.000 0.407 50 L N 4.740 126.022 121.223 0.099 0.000 2.282 50 L HA 0.503 4.843 4.340 0.000 0.000 0.288 50 L C -0.081 176.868 176.870 0.133 0.000 1.033 50 L CA -0.560 54.332 54.840 0.086 0.000 0.807 50 L CB 1.348 43.438 42.059 0.052 0.000 1.209 50 L HN 0.579 nan 8.230 nan 0.000 0.423 51 K N 3.552 124.032 120.400 0.133 0.000 2.268 51 K HA 0.454 4.774 4.320 0.000 0.000 0.276 51 K C -1.189 175.433 176.600 0.036 0.000 1.080 51 K CA -0.469 55.875 56.287 0.094 0.000 0.910 51 K CB 1.014 33.598 32.500 0.140 0.000 1.163 51 K HN 0.367 nan 8.250 nan 0.000 0.465 52 V N 3.500 123.458 119.914 0.074 0.000 2.398 52 V HA 0.772 4.892 4.120 0.000 0.000 0.286 52 V C 0.414 176.571 176.094 0.106 0.000 1.026 52 V CA -0.210 62.157 62.300 0.111 0.000 0.868 52 V CB 0.962 32.925 31.823 0.234 0.000 0.982 52 V HN 1.033 nan 8.190 nan 0.000 0.443 53 G N 3.923 112.725 108.800 0.003 0.000 2.350 53 G HA2 0.179 4.139 3.960 0.000 0.000 0.304 53 G HA3 0.179 4.139 3.960 0.000 0.000 0.304 53 G C -1.503 173.319 174.900 -0.130 0.000 1.421 53 G CA -0.968 44.107 45.100 -0.040 0.000 0.934 53 G HN 0.380 nan 8.290 nan 0.000 0.632 54 K N 1.436 121.747 120.400 -0.149 0.000 2.316 54 K HA 0.381 4.702 4.320 0.000 0.000 0.289 54 K C -2.227 174.331 176.600 -0.070 0.000 1.070 54 K CA -1.433 54.763 56.287 -0.153 0.000 0.928 54 K CB 1.223 33.651 32.500 -0.121 0.000 1.039 54 K HN 0.185 nan 8.250 nan 0.000 0.480 55 P HA 0.062 nan 4.420 nan 0.000 0.265 55 P C -0.230 177.061 177.300 -0.014 0.000 1.187 55 P CA 0.088 63.171 63.100 -0.028 0.000 0.766 55 P CB 0.737 32.424 31.700 -0.021 0.000 0.820 56 G N 2.390 111.188 108.800 -0.004 0.000 2.523 56 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 56 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 56 G C -3.235 171.671 174.900 0.009 0.000 1.450 56 G CA -0.892 44.210 45.100 0.003 0.000 0.790 56 G HN 0.334 nan 8.290 nan 0.000 0.496 57 P HA 0.171 nan 4.420 nan 0.000 0.276 57 P C 0.175 177.484 177.300 0.016 0.000 1.230 57 P CA -0.168 62.941 63.100 0.015 0.000 0.776 57 P CB 0.592 32.299 31.700 0.011 0.000 0.888 58 N N 1.443 120.156 118.700 0.022 0.000 2.678 58 N HA -0.222 4.518 4.740 0.000 0.000 0.268 58 N C -0.944 174.578 175.510 0.021 0.000 1.010 58 N CA 0.777 53.842 53.050 0.025 0.000 0.784 58 N CB -1.413 37.085 38.487 0.019 0.000 0.905 58 N HN 0.543 nan 8.380 nan 0.000 0.552 59 K N 0.874 121.286 120.400 0.020 0.000 2.143 59 K HA 0.410 4.731 4.320 0.000 0.000 0.272 59 K C -1.741 174.869 176.600 0.017 0.000 1.001 59 K CA -1.468 54.823 56.287 0.006 0.000 0.915 59 K CB 1.012 33.503 32.500 -0.015 0.000 1.047 59 K HN 0.247 nan 8.250 nan 0.000 0.458 60 P HA 0.137 nan 4.420 nan 0.000 0.273 60 P C -1.252 176.048 177.300 0.000 0.000 1.250 60 P CA -0.452 62.664 63.100 0.026 0.000 0.793 60 P CB 0.862 32.574 31.700 0.019 0.000 1.011 61 A N 0.742 123.595 122.820 0.056 0.000 2.539 61 A HA 0.722 5.042 4.320 0.000 0.000 0.296 61 A C -0.907 176.753 177.584 0.128 0.000 1.073 61 A CA -0.769 51.296 52.037 0.047 0.000 0.700 61 A CB 1.130 20.256 19.000 0.211 0.000 1.296 61 A HN 0.428 nan 8.150 nan 0.000 0.405 62 I N 1.143 121.761 120.570 0.079 0.000 2.433 62 I HA 0.382 4.552 4.170 0.000 0.000 0.292 62 I C -1.097 175.266 176.117 0.411 0.000 1.001 62 I CA -0.351 61.094 61.300 0.242 0.000 1.119 62 I CB 1.724 39.827 38.000 0.170 0.000 1.289 62 I HN 0.689 nan 8.210 nan 0.000 0.438 63 F N 7.695 127.861 119.950 0.359 0.000 2.420 63 F HA 0.625 5.152 4.527 0.000 0.000 0.342 63 F C -0.317 175.582 175.800 0.166 0.000 1.113 63 F CA -0.514 57.720 58.000 0.389 0.000 1.059 63 F CB 1.307 40.614 39.000 0.513 0.000 1.128 63 F HN 0.380 nan 8.300 nan 0.000 0.475 64 M N 6.744 126.204 119.600 -0.233 0.000 2.267 64 M HA 0.340 4.820 4.480 0.000 0.000 0.289 64 M C -2.142 174.011 176.300 -0.245 0.000 1.043 64 M CA -0.478 54.704 55.300 -0.198 0.000 0.928 64 M CB 1.586 34.036 32.600 -0.250 0.000 1.613 64 M HN 0.709 nan 8.290 nan 0.000 0.450 65 D N 3.253 123.635 120.400 -0.031 0.000 2.419 65 D HA 0.717 5.358 4.640 0.000 0.000 0.234 65 D C -1.357 174.994 176.300 0.084 0.000 1.014 65 D CA -0.466 53.600 54.000 0.109 0.000 0.919 65 D CB 1.914 42.992 40.800 0.463 0.000 1.366 65 D HN 0.634 nan 8.370 nan 0.000 0.490 66 c N -0.442 118.205 118.600 0.079 0.000 2.848 66 c HA 0.904 5.474 4.570 0.000 0.000 0.317 66 c C 1.086 175.108 174.090 -0.112 0.000 1.260 66 c CA 0.069 56.391 56.329 -0.013 0.000 1.656 66 c CB 0.915 43.418 42.510 -0.011 0.000 2.174 66 c HN 1.143 nan 8.230 nan 0.000 0.479 67 G N 0.490 109.077 108.800 -0.355 0.000 2.160 67 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 67 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 67 G C 0.283 175.126 174.900 -0.095 0.000 1.022 67 G CA 0.367 45.100 45.100 -0.611 0.000 0.741 67 G HN 0.629 nan 8.290 nan 0.000 0.508 68 F N 0.372 120.156 119.950 -0.276 0.000 2.095 68 F HA 0.088 4.616 4.527 0.000 0.000 0.298 68 F C 1.920 177.646 175.800 -0.123 0.000 1.104 68 F CA 1.734 59.598 58.000 -0.227 0.000 1.232 68 F CB -0.121 38.630 39.000 -0.416 0.000 0.987 68 F HN 0.451 nan 8.300 nan 0.000 0.475 69 H N -1.668 117.545 119.070 0.239 0.000 2.476 69 H HA 0.450 5.007 4.556 0.000 0.000 0.328 69 H C 0.916 176.430 175.328 0.309 0.000 1.073 69 H CA -0.250 55.937 56.048 0.232 0.000 1.229 69 H CB 1.589 31.481 29.762 0.216 0.000 1.432 69 H HN 0.086 nan 8.280 nan 0.000 0.477 70 A N 3.923 127.024 122.820 0.468 0.000 1.908 70 A HA -0.202 4.118 4.320 0.000 0.000 0.218 70 A C 2.179 180.165 177.584 0.670 0.000 1.181 70 A CA 1.556 53.962 52.037 0.614 0.000 0.627 70 A CB -0.299 19.073 19.000 0.621 0.000 0.818 70 A HN 0.863 nan 8.150 nan 0.000 0.445 71 R N 0.090 120.777 120.500 0.311 0.000 2.276 71 R HA 0.062 4.403 4.340 0.000 0.000 0.203 71 R C -0.225 176.115 176.300 0.067 0.000 1.017 71 R CA 0.791 56.902 56.100 0.019 0.000 1.010 71 R CB -0.301 29.770 30.300 -0.381 0.000 0.900 71 R HN 0.474 nan 8.270 nan 0.000 0.469 72 E N 1.176 121.590 120.200 0.357 0.000 2.110 72 E HA -0.015 4.335 4.350 0.000 0.000 0.300 72 E C -0.308 176.700 176.600 0.680 0.000 1.278 72 E CA -0.481 56.214 56.400 0.493 0.000 1.365 72 E CB 0.012 30.001 29.700 0.481 0.000 1.283 72 E HN 0.350 nan 8.360 nan 0.000 0.490 73 W N 0.487 121.911 121.300 0.207 0.000 2.421 73 W HA -0.113 4.547 4.660 0.000 0.000 0.270 73 W C 1.719 178.422 176.519 0.307 0.000 1.233 73 W CA 0.009 57.404 57.345 0.083 0.000 1.226 73 W CB -0.371 28.796 29.460 -0.489 0.000 1.121 73 W HN 0.436 nan 8.180 nan 0.000 0.579 74 I N -0.212 120.690 120.570 0.553 0.000 2.676 74 I HA -0.190 3.980 4.170 0.000 0.000 0.259 74 I C 2.589 179.001 176.117 0.492 0.000 1.194 74 I CA 1.470 63.115 61.300 0.575 0.000 1.473 74 I CB -0.780 37.483 38.000 0.439 0.000 1.096 74 I HN -0.154 nan 8.210 nan 0.000 0.443 75 S N 0.157 116.137 115.700 0.468 0.000 2.348 75 S HA -0.278 4.193 4.470 0.000 0.000 0.221 75 S C 2.107 176.883 174.600 0.293 0.000 1.033 75 S CA 1.945 60.337 58.200 0.320 0.000 1.010 75 S CB -0.471 62.829 63.200 0.167 0.000 0.891 75 S HN 0.662 nan 8.310 nan 0.000 0.442 76 H N 1.345 120.535 119.070 0.200 0.000 2.352 76 H HA 0.120 4.677 4.556 0.000 0.000 0.299 76 H C 2.424 177.845 175.328 0.154 0.000 1.097 76 H CA 1.435 57.540 56.048 0.094 0.000 1.311 76 H CB -0.873 28.826 29.762 -0.106 0.000 1.377 76 H HN 0.498 nan 8.280 nan 0.000 0.504 77 A N 0.487 123.559 122.820 0.420 0.000 1.933 77 A HA -0.182 4.138 4.320 0.000 0.000 0.218 77 A C 2.181 179.970 177.584 0.343 0.000 1.175 77 A CA 1.516 53.762 52.037 0.349 0.000 0.628 77 A CB -0.947 18.305 19.000 0.421 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.444 78 F N 0.091 120.182 119.950 0.235 0.000 2.146 78 F HA -0.170 4.357 4.527 0.000 0.000 0.298 78 F C 2.430 178.384 175.800 0.256 0.000 1.096 78 F CA 1.347 59.478 58.000 0.220 0.000 1.275 78 F CB -0.718 38.356 39.000 0.123 0.000 1.008 78 F HN 0.280 nan 8.300 nan 0.000 0.480 79 c N 0.547 119.186 118.600 0.065 0.000 2.413 79 c HA -0.205 4.365 4.570 0.000 0.000 0.277 79 c C 2.749 176.882 174.090 0.071 0.000 1.265 79 c CA 1.449 57.769 56.329 -0.014 0.000 1.752 79 c CB -1.236 41.320 42.510 0.077 0.000 1.998 79 c HN 0.572 nan 8.230 nan 0.000 0.489 80 Q N -1.281 118.537 119.800 0.030 0.000 2.046 80 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 80 Q C 2.283 178.447 176.000 0.274 0.000 0.975 80 Q CA 1.522 57.268 55.803 -0.095 0.000 0.836 80 Q CB -0.307 28.119 28.738 -0.521 0.000 0.896 80 Q HN 0.820 nan 8.270 nan 0.000 0.428 81 W N 0.661 122.002 121.300 0.069 0.000 2.338 81 W HA -0.261 4.399 4.660 0.000 0.000 0.304 81 W C 1.883 178.330 176.519 -0.120 0.000 1.212 81 W CA 1.380 58.731 57.345 0.010 0.000 1.264 81 W CB -0.447 29.002 29.460 -0.019 0.000 1.142 81 W HN 0.179 nan 8.180 nan 0.000 0.512 82 F N 0.970 120.809 119.950 -0.186 0.000 2.102 82 F HA -0.254 4.273 4.527 0.000 0.000 0.298 82 F C 2.189 177.906 175.800 -0.138 0.000 1.105 82 F CA 2.552 60.385 58.000 -0.278 0.000 1.239 82 F CB -0.852 37.828 39.000 -0.533 0.000 0.991 82 F HN -0.311 nan 8.300 nan 0.000 0.474 83 V N 1.194 121.193 119.914 0.142 0.000 2.343 83 V HA -0.311 3.809 4.120 0.000 0.000 0.247 83 V C 2.582 178.656 176.094 -0.033 0.000 1.051 83 V CA 2.321 64.692 62.300 0.118 0.000 1.036 83 V CB -0.894 31.165 31.823 0.393 0.000 0.654 83 V HN 0.364 nan 8.190 nan 0.000 0.451 84 R N 0.316 120.793 120.500 -0.038 0.000 2.073 84 R HA -0.248 4.092 4.340 0.000 0.000 0.234 84 R C 2.363 178.470 176.300 -0.322 0.000 1.134 84 R CA 2.165 58.120 56.100 -0.240 0.000 0.952 84 R CB -0.289 29.600 30.300 -0.684 0.000 0.850 84 R HN 0.591 nan 8.270 nan 0.000 0.433 85 E N 0.317 120.278 120.200 -0.399 0.000 2.085 85 E HA -0.196 4.154 4.350 0.000 0.000 0.194 85 E C 1.700 178.142 176.600 -0.263 0.000 0.994 85 E CA 1.821 58.029 56.400 -0.320 0.000 0.801 85 E CB -0.244 29.302 29.700 -0.257 0.000 0.743 85 E HN 0.465 nan 8.360 nan 0.000 0.453 86 A N 0.377 122.969 122.820 -0.380 0.000 1.865 86 A HA -0.173 4.147 4.320 0.000 0.000 0.217 86 A C 2.531 180.067 177.584 -0.081 0.000 1.191 86 A CA 2.415 54.283 52.037 -0.282 0.000 0.623 86 A CB -1.184 17.566 19.000 -0.417 0.000 0.826 86 A HN 0.419 nan 8.150 nan 0.000 0.444 87 V N -2.220 117.640 119.914 -0.090 0.000 2.548 87 V HA -0.077 4.043 4.120 0.000 0.000 0.249 87 V C 2.213 178.322 176.094 0.025 0.000 1.055 87 V CA 1.653 63.938 62.300 -0.026 0.000 1.065 87 V CB -0.861 30.927 31.823 -0.057 0.000 0.681 87 V HN 0.440 nan 8.190 nan 0.000 0.462 88 L N 1.499 122.703 121.223 -0.031 0.000 2.109 88 L HA -0.042 4.299 4.340 0.000 0.000 0.207 88 L C 2.754 179.667 176.870 0.072 0.000 1.086 88 L CA 1.948 56.779 54.840 -0.014 0.000 0.760 88 L CB -0.774 41.218 42.059 -0.110 0.000 0.910 88 L HN 0.629 nan 8.230 nan 0.000 0.437 89 T N -4.559 110.033 114.554 0.064 0.000 3.060 89 T HA -0.061 4.289 4.350 0.000 0.000 0.249 89 T C 0.562 175.347 174.700 0.142 0.000 1.079 89 T CA -0.323 61.846 62.100 0.115 0.000 1.013 89 T CB -0.416 68.470 68.868 0.030 0.000 0.975 89 T HN 0.109 nan 8.240 nan 0.000 0.518 90 Y N 2.514 122.831 120.300 0.029 0.000 2.721 90 Y HA 0.358 4.908 4.550 0.000 0.000 0.329 90 Y C 1.446 177.261 175.900 -0.141 0.000 1.211 90 Y CA 0.884 58.963 58.100 -0.035 0.000 1.512 90 Y CB -0.203 38.238 38.460 -0.031 0.000 1.249 90 Y HN 0.406 nan 8.280 nan 0.000 0.549 91 G N 3.678 111.877 108.800 -1.001 0.000 2.213 91 G HA2 -0.355 3.605 3.960 0.000 0.000 0.236 91 G HA3 -0.355 3.605 3.960 0.000 0.000 0.236 91 G C 0.326 174.632 174.900 -0.990 0.000 0.991 91 G CA 0.615 45.086 45.100 -1.048 0.000 0.629 91 G HN 0.716 nan 8.290 nan 0.000 0.517 92 Y N -0.318 119.855 120.300 -0.211 0.000 2.701 92 Y HA 0.434 4.984 4.550 0.000 0.000 0.275 92 Y C 1.230 177.059 175.900 -0.118 0.000 1.133 92 Y CA 0.212 58.231 58.100 -0.134 0.000 1.241 92 Y CB 0.561 38.965 38.460 -0.092 0.000 1.389 92 Y HN 0.176 nan 8.280 nan 0.000 0.486 93 E N 1.790 121.996 120.200 0.010 0.000 2.130 93 E HA 0.102 4.452 4.350 0.000 0.000 0.284 93 E C 0.863 177.395 176.600 -0.113 0.000 1.018 93 E CA 0.325 56.710 56.400 -0.025 0.000 0.817 93 E CB 1.566 31.263 29.700 -0.005 0.000 1.078 93 E HN 0.369 nan 8.360 nan 0.000 0.396 94 S N 4.927 120.556 115.700 -0.118 0.000 2.370 94 S HA -0.200 4.270 4.470 0.000 0.000 0.226 94 S C 1.526 175.927 174.600 -0.332 0.000 1.033 94 S CA 1.029 59.096 58.200 -0.223 0.000 1.011 94 S CB -0.373 62.689 63.200 -0.230 0.000 0.852 94 S HN 0.650 nan 8.310 nan 0.000 0.457 95 H N 0.243 119.122 119.070 -0.319 0.000 2.326 95 H HA 0.057 4.613 4.556 0.000 0.000 0.301 95 H C 2.222 176.919 175.328 -1.052 0.000 1.081 95 H CA 1.851 57.525 56.048 -0.624 0.000 1.334 95 H CB -0.391 29.041 29.762 -0.549 0.000 1.385 95 H HN 0.469 nan 8.280 nan 0.000 0.504 96 M N 0.850 120.143 119.600 -0.511 0.000 2.213 96 M HA -0.116 4.365 4.480 0.000 0.000 0.263 96 M C 2.021 178.289 176.300 -0.053 0.000 1.062 96 M CA 1.412 56.558 55.300 -0.256 0.000 1.105 96 M CB -0.405 32.176 32.600 -0.032 0.000 1.385 96 M HN 0.021 nan 8.290 nan 0.000 0.417 97 T N -0.044 114.414 114.554 -0.159 0.000 2.708 97 T HA -0.186 4.165 4.350 0.000 0.000 0.266 97 T C 1.692 176.373 174.700 -0.031 0.000 1.037 97 T CA 1.778 63.769 62.100 -0.182 0.000 1.146 97 T CB -0.331 68.297 68.868 -0.399 0.000 0.865 97 T HN 0.602 nan 8.240 nan 0.000 0.435 98 E N 0.323 120.453 120.200 -0.117 0.000 2.077 98 E HA -0.112 4.238 4.350 0.000 0.000 0.193 98 E C 1.880 178.599 176.600 0.198 0.000 0.989 98 E CA 0.965 57.359 56.400 -0.009 0.000 0.800 98 E CB -0.253 29.400 29.700 -0.078 0.000 0.746 98 E HN 0.630 nan 8.360 nan 0.000 0.452 99 F N 0.687 120.703 119.950 0.110 0.000 2.069 99 F HA -0.233 4.294 4.527 0.000 0.000 0.298 99 F C 2.331 178.179 175.800 0.080 0.000 1.113 99 F CA 0.519 58.592 58.000 0.122 0.000 1.214 99 F CB -0.147 39.028 39.000 0.292 0.000 0.978 99 F HN 0.077 nan 8.300 nan 0.000 0.474 100 L N -0.302 121.153 121.223 0.386 0.000 2.376 100 L HA -0.143 4.197 4.340 0.000 0.000 0.219 100 L C 1.754 178.716 176.870 0.153 0.000 1.133 100 L CA 0.411 55.399 54.840 0.247 0.000 0.816 100 L CB -0.601 41.610 42.059 0.255 0.000 0.933 100 L HN 0.173 nan 8.230 nan 0.000 0.449 101 N N 0.424 119.246 118.700 0.204 0.000 2.250 101 N HA -0.089 4.651 4.740 0.000 0.000 0.181 101 N C 1.681 177.230 175.510 0.065 0.000 1.017 101 N CA 1.075 54.205 53.050 0.132 0.000 0.866 101 N CB 0.122 38.685 38.487 0.127 0.000 0.985 101 N HN 0.327 nan 8.380 nan 0.000 0.429 102 K N -0.170 120.271 120.400 0.068 0.000 2.284 102 K HA 0.121 4.442 4.320 0.000 0.000 0.198 102 K C 0.119 176.711 176.600 -0.014 0.000 1.048 102 K CA 0.417 56.723 56.287 0.031 0.000 0.987 102 K CB 0.307 32.836 32.500 0.048 0.000 0.800 102 K HN 0.097 nan 8.250 nan 0.000 0.486 103 L N -2.507 118.685 121.223 -0.052 0.000 2.322 103 L HA 0.578 4.918 4.340 0.000 0.000 0.252 103 L C -1.386 175.359 176.870 -0.209 0.000 1.055 103 L CA -1.105 53.647 54.840 -0.147 0.000 0.849 103 L CB 1.107 43.024 42.059 -0.238 0.000 1.446 103 L HN -0.283 nan 8.230 nan 0.000 0.416 104 D N 0.282 120.522 120.400 -0.268 0.000 2.248 104 D HA 0.493 5.134 4.640 0.000 0.000 0.246 104 D C -1.290 174.770 176.300 -0.400 0.000 1.027 104 D CA 0.223 54.042 54.000 -0.301 0.000 0.853 104 D CB 1.974 42.558 40.800 -0.360 0.000 1.243 104 D HN 0.373 nan 8.370 nan 0.000 0.462 105 F N 1.215 121.117 119.950 -0.079 0.000 2.405 105 F HA 0.262 4.789 4.527 0.000 0.000 0.355 105 F C 0.177 175.903 175.800 -0.124 0.000 1.121 105 F CA -0.811 57.175 58.000 -0.025 0.000 1.112 105 F CB 0.749 39.850 39.000 0.168 0.000 1.126 105 F HN 0.170 nan 8.300 nan 0.000 0.481 106 Y N 2.958 123.365 120.300 0.178 0.000 2.425 106 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 106 Y C -0.199 175.528 175.900 -0.288 0.000 0.976 106 Y CA -0.805 57.286 58.100 -0.015 0.000 1.190 106 Y CB 0.913 39.409 38.460 0.059 0.000 1.136 106 Y HN 0.185 nan 8.280 nan 0.000 0.517 107 V N 6.296 126.191 119.914 -0.032 0.000 2.357 107 V HA 0.241 4.361 4.120 0.000 0.000 0.284 107 V C -0.339 175.708 176.094 -0.079 0.000 1.018 107 V CA -0.879 61.354 62.300 -0.110 0.000 0.841 107 V CB 1.665 33.506 31.823 0.030 0.000 0.991 107 V HN 0.630 nan 8.190 nan 0.000 0.437 108 L N 8.150 129.288 121.223 -0.142 0.000 2.283 108 L HA 0.410 4.750 4.340 0.000 0.000 0.281 108 L C -1.607 175.319 176.870 0.092 0.000 1.033 108 L CA -1.844 53.000 54.840 0.008 0.000 0.848 108 L CB 2.253 44.342 42.059 0.051 0.000 1.226 108 L HN 0.434 nan 8.230 nan 0.000 0.429 109 P HA -0.095 nan 4.420 nan 0.000 0.216 109 P C -0.455 176.930 177.300 0.141 0.000 1.153 109 P CA 0.922 64.148 63.100 0.210 0.000 0.848 109 P CB 0.283 32.204 31.700 0.370 0.000 0.787 110 V N -0.459 119.554 119.914 0.166 0.000 2.610 110 V HA 0.122 4.242 4.120 0.000 0.000 0.298 110 V C 0.689 176.763 176.094 -0.032 0.000 1.067 110 V CA -0.449 61.865 62.300 0.023 0.000 0.894 110 V CB 1.819 33.683 31.823 0.068 0.000 1.015 110 V HN -0.142 nan 8.190 nan 0.000 0.432 111 L N 3.991 125.178 121.223 -0.060 0.000 2.071 111 L HA 0.293 4.633 4.340 0.000 0.000 0.201 111 L C 1.418 178.192 176.870 -0.159 0.000 1.076 111 L CA 1.748 56.520 54.840 -0.113 0.000 0.755 111 L CB -0.176 41.743 42.059 -0.234 0.000 0.915 111 L HN 0.731 nan 8.230 nan 0.000 0.445 112 N N 0.357 118.984 118.700 -0.122 0.000 3.124 112 N HA 0.079 4.819 4.740 0.000 0.000 0.284 112 N C 0.981 176.491 175.510 0.001 0.000 1.209 112 N CA 0.226 53.251 53.050 -0.041 0.000 1.149 112 N CB -0.386 38.133 38.487 0.053 0.000 1.434 112 N HN 0.405 nan 8.380 nan 0.000 0.529 113 I N 0.045 120.509 120.570 -0.177 0.000 2.252 113 I HA -0.228 3.943 4.170 0.000 0.000 0.245 113 I C 1.283 177.319 176.117 -0.134 0.000 1.102 113 I CA 0.857 61.938 61.300 -0.364 0.000 1.385 113 I CB 0.030 37.499 38.000 -0.885 0.000 1.064 113 I HN 0.267 nan 8.210 nan 0.000 0.414 114 D N 1.007 121.373 120.400 -0.057 0.000 2.117 114 D HA -0.141 4.499 4.640 0.000 0.000 0.197 114 D C 2.239 178.627 176.300 0.147 0.000 0.987 114 D CA 1.637 55.661 54.000 0.040 0.000 0.829 114 D CB -0.658 40.182 40.800 0.067 0.000 0.961 114 D HN 0.402 nan 8.370 nan 0.000 0.460 115 G N -0.358 108.579 108.800 0.229 0.000 2.408 115 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 115 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 115 G C 1.586 176.789 174.900 0.506 0.000 1.150 115 G CA 0.481 45.831 45.100 0.416 0.000 0.776 115 G HN 0.245 nan 8.290 nan 0.000 0.542 116 Y N 1.370 121.853 120.300 0.305 0.000 2.145 116 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 116 Y C 2.585 178.709 175.900 0.373 0.000 1.145 116 Y CA 1.138 59.442 58.100 0.340 0.000 1.148 116 Y CB -0.259 38.332 38.460 0.218 0.000 0.981 116 Y HN 0.189 nan 8.280 nan 0.000 0.507 117 I N -1.239 119.473 120.570 0.236 0.000 2.208 117 I HA -0.362 3.808 4.170 0.000 0.000 0.245 117 I C 2.080 178.325 176.117 0.214 0.000 1.097 117 I CA 1.727 63.116 61.300 0.148 0.000 1.363 117 I CB -0.595 37.485 38.000 0.132 0.000 1.051 117 I HN 0.221 nan 8.210 nan 0.000 0.413 118 Y N 1.838 122.193 120.300 0.092 0.000 2.274 118 Y HA -0.283 4.267 4.550 0.000 0.000 0.290 118 Y C 2.878 178.841 175.900 0.105 0.000 1.145 118 Y CA 1.995 60.102 58.100 0.012 0.000 1.203 118 Y CB -0.407 37.931 38.460 -0.204 0.000 0.984 118 Y HN 0.298 nan 8.280 nan 0.000 0.533 119 T N -4.084 110.664 114.554 0.322 0.000 3.035 119 T HA -0.191 4.159 4.350 0.000 0.000 0.268 119 T C 1.420 176.248 174.700 0.213 0.000 1.109 119 T CA 1.055 63.328 62.100 0.288 0.000 1.119 119 T CB -0.680 68.490 68.868 0.503 0.000 0.900 119 T HN 0.459 nan 8.240 nan 0.000 0.503 120 W N 2.082 123.412 121.300 0.049 0.000 2.737 120 W HA 0.191 4.851 4.660 0.000 0.000 0.262 120 W C 2.615 179.117 176.519 -0.029 0.000 1.282 120 W CA 0.913 58.267 57.345 0.016 0.000 1.386 120 W CB 0.169 29.528 29.460 -0.170 0.000 1.099 120 W HN 0.490 nan 8.180 nan 0.000 0.621 121 T N -4.799 109.806 114.554 0.085 0.000 2.999 121 T HA 0.182 4.532 4.350 0.000 0.000 0.247 121 T C 1.609 176.210 174.700 -0.165 0.000 1.012 121 T CA 0.410 62.502 62.100 -0.014 0.000 1.048 121 T CB 0.330 69.192 68.868 -0.009 0.000 1.020 121 T HN -0.218 nan 8.240 nan 0.000 0.478 122 K N 0.780 120.952 120.400 -0.380 0.000 2.485 122 K HA 0.286 4.606 4.320 0.000 0.000 0.200 122 K C -0.446 175.915 176.600 -0.397 0.000 1.344 122 K CA 0.282 56.258 56.287 -0.519 0.000 0.948 122 K CB 0.768 32.622 32.500 -1.077 0.000 1.454 122 K HN 0.311 nan 8.250 nan 0.000 0.502 123 N N 0.924 119.383 118.700 -0.403 0.000 2.629 123 N HA 0.108 4.848 4.740 0.000 0.000 0.277 123 N C 0.072 175.600 175.510 0.031 0.000 1.188 123 N CA -0.003 52.992 53.050 -0.092 0.000 0.835 123 N CB 1.333 39.886 38.487 0.109 0.000 1.420 123 N HN -0.147 nan 8.380 nan 0.000 0.542 124 R N 2.962 123.431 120.500 -0.052 0.000 2.200 124 R HA 0.099 4.439 4.340 0.000 0.000 0.234 124 R C 0.919 177.158 176.300 -0.101 0.000 1.127 124 R CA 1.651 57.664 56.100 -0.146 0.000 0.989 124 R CB -0.005 30.123 30.300 -0.286 0.000 0.869 124 R HN 0.572 nan 8.270 nan 0.000 0.459 125 M N -0.614 118.995 119.600 0.014 0.000 2.453 125 M HA 0.078 4.558 4.480 0.000 0.000 0.239 125 M C -0.259 176.090 176.300 0.081 0.000 1.151 125 M CA -0.369 54.934 55.300 0.005 0.000 0.989 125 M CB -0.628 31.991 32.600 0.032 0.000 1.548 125 M HN 0.185 nan 8.290 nan 0.000 0.479 126 W N 1.887 123.218 121.300 0.053 0.000 2.158 126 W HA 0.003 4.664 4.660 0.000 0.000 0.339 126 W C 1.042 177.604 176.519 0.073 0.000 1.294 126 W CA 0.667 58.087 57.345 0.125 0.000 1.231 126 W CB 0.805 30.462 29.460 0.328 0.000 1.143 126 W HN 0.307 nan 8.180 nan 0.000 0.571 127 R N 2.542 122.656 120.500 -0.643 0.000 2.302 127 R HA 0.093 4.433 4.340 0.000 0.000 0.187 127 R C 0.564 176.744 176.300 -0.199 0.000 0.904 127 R CA 0.146 56.038 56.100 -0.348 0.000 1.105 127 R CB 0.221 30.268 30.300 -0.420 0.000 1.239 127 R HN 0.324 nan 8.270 nan 0.000 0.620 128 K N 0.799 120.870 120.400 -0.548 0.000 2.440 128 K HA 0.131 4.452 4.320 0.000 0.000 0.252 128 K C 0.425 177.193 176.600 0.279 0.000 1.044 128 K CA 0.172 56.412 56.287 -0.079 0.000 0.962 128 K CB 0.458 32.870 32.500 -0.147 0.000 1.269 128 K HN 0.156 nan 8.250 nan 0.000 0.505 129 T N -0.992 113.704 114.554 0.237 0.000 2.753 129 T HA 0.198 4.548 4.350 0.000 0.000 0.309 129 T C 0.763 175.619 174.700 0.259 0.000 1.043 129 T CA -0.468 61.760 62.100 0.213 0.000 0.964 129 T CB 0.469 69.373 68.868 0.059 0.000 1.206 129 T HN 0.327 nan 8.240 nan 0.000 0.528 130 R N 0.409 120.938 120.500 0.048 0.000 2.629 130 R HA 0.274 4.614 4.340 0.000 0.000 0.408 130 R C 0.418 176.534 176.300 -0.307 0.000 1.057 130 R CA -0.256 55.785 56.100 -0.098 0.000 1.119 130 R CB -0.121 30.108 30.300 -0.119 0.000 1.403 130 R HN 0.847 nan 8.270 nan 0.000 0.576 131 S N 0.311 115.685 115.700 -0.543 0.000 2.592 131 S HA 0.228 4.699 4.470 0.000 0.000 0.271 131 S C 0.716 174.902 174.600 -0.690 0.000 1.326 131 S CA -0.469 56.921 58.200 -1.351 0.000 1.024 131 S CB 1.257 63.835 63.200 -1.037 0.000 0.921 131 S HN 0.256 nan 8.310 nan 0.000 0.527 132 T N 0.738 114.906 114.554 -0.643 0.000 2.882 132 T HA 0.410 4.760 4.350 0.000 0.000 0.287 132 T C -0.409 174.227 174.700 -0.108 0.000 1.014 132 T CA -0.904 61.084 62.100 -0.187 0.000 1.049 132 T CB 0.097 68.965 68.868 -0.001 0.000 1.001 132 T HN 0.668 nan 8.240 nan 0.000 0.525 133 N N 0.500 119.172 118.700 -0.047 0.000 2.284 133 N HA 0.522 5.262 4.740 0.000 0.000 0.300 133 N C -0.537 174.968 175.510 -0.009 0.000 1.047 133 N CA -0.574 52.467 53.050 -0.015 0.000 0.821 133 N CB 2.022 40.475 38.487 -0.057 0.000 1.337 133 N HN 0.990 nan 8.380 nan 0.000 0.482 134 A N 0.315 123.143 122.820 0.014 0.000 2.477 134 A HA 0.481 4.801 4.320 0.000 0.000 0.246 134 A C 1.305 178.887 177.584 -0.002 0.000 1.078 134 A CA 0.820 52.865 52.037 0.014 0.000 0.770 134 A CB -0.456 18.561 19.000 0.028 0.000 1.011 134 A HN 0.986 nan 8.150 nan 0.000 0.494 135 G N 0.600 109.399 108.800 -0.002 0.000 2.159 135 G HA2 -0.071 3.889 3.960 0.000 0.000 0.256 135 G HA3 -0.071 3.889 3.960 0.000 0.000 0.256 135 G C 0.416 175.304 174.900 -0.020 0.000 0.977 135 G CA 1.067 46.162 45.100 -0.009 0.000 0.652 135 G HN 2.035 nan 8.290 nan 0.000 0.531 136 T N -1.887 112.651 114.554 -0.027 0.000 2.853 136 T HA 0.590 4.940 4.350 0.000 0.000 0.311 136 T C 1.317 176.001 174.700 -0.027 0.000 1.307 136 T CA 1.123 63.202 62.100 -0.036 0.000 1.019 136 T CB 1.135 69.962 68.868 -0.068 0.000 1.264 136 T HN 0.855 nan 8.240 nan 0.000 0.497 137 T N -0.516 114.025 114.554 -0.021 0.000 3.081 137 T HA 0.201 4.551 4.350 0.000 0.000 0.250 137 T C 1.021 175.715 174.700 -0.011 0.000 1.100 137 T CA -0.007 62.086 62.100 -0.011 0.000 1.038 137 T CB -0.745 68.122 68.868 -0.002 0.000 0.962 137 T HN 0.565 nan 8.240 nan 0.000 0.516 138 c N 2.843 121.430 118.600 -0.022 0.000 2.653 138 c HA 0.468 5.038 4.570 0.000 0.000 0.421 138 c C 0.538 174.627 174.090 -0.002 0.000 1.334 138 c CA -1.037 55.289 56.329 -0.006 0.000 1.885 138 c CB -0.951 41.531 42.510 -0.047 0.000 2.645 138 c HN 0.473 nan 8.230 nan 0.000 0.601 139 I N 2.803 123.419 120.570 0.076 0.000 2.493 139 I HA 0.669 4.839 4.170 0.000 0.000 0.298 139 I C 0.644 176.886 176.117 0.210 0.000 0.998 139 I CA 0.692 62.034 61.300 0.070 0.000 1.137 139 I CB 0.659 38.635 38.000 -0.040 0.000 1.310 139 I HN 1.022 nan 8.210 nan 0.000 0.445 140 G N 4.164 113.034 108.800 0.116 0.000 2.692 140 G HA2 -0.073 3.888 3.960 0.000 0.000 0.686 140 G HA3 -0.073 3.888 3.960 0.000 0.000 0.686 140 G C -0.668 174.359 174.900 0.213 0.000 1.243 140 G CA -0.916 44.292 45.100 0.179 0.000 0.782 140 G HN 0.659 nan 8.290 nan 0.000 0.625 141 T N 0.999 115.651 114.554 0.163 0.000 2.887 141 T HA 0.534 4.884 4.350 0.000 0.000 0.288 141 T C -0.526 174.236 174.700 0.103 0.000 1.021 141 T CA -0.364 61.829 62.100 0.154 0.000 1.000 141 T CB 1.847 70.723 68.868 0.014 0.000 1.034 141 T HN 0.737 nan 8.240 nan 0.000 0.467 142 D N 3.203 123.665 120.400 0.105 0.000 2.344 142 D HA 0.169 4.809 4.640 0.000 0.000 0.253 142 D C -1.181 175.248 176.300 0.216 0.000 1.255 142 D CA -2.208 51.898 54.000 0.175 0.000 0.894 142 D CB 1.344 42.248 40.800 0.174 0.000 1.067 142 D HN 0.092 nan 8.370 nan 0.000 0.492 143 P HA -0.134 nan 4.420 nan 0.000 0.220 143 P C 0.723 178.314 177.300 0.486 0.000 1.148 143 P CA 0.684 63.901 63.100 0.195 0.000 0.803 143 P CB 0.367 32.061 31.700 -0.009 0.000 0.782 144 N N -0.364 118.677 118.700 0.568 0.000 2.362 144 N HA 0.003 4.744 4.740 0.000 0.000 0.204 144 N C 0.889 176.652 175.510 0.422 0.000 1.166 144 N CA 0.119 53.515 53.050 0.577 0.000 0.831 144 N CB -0.236 38.529 38.487 0.463 0.000 1.008 144 N HN -0.117 nan 8.380 nan 0.000 0.472 145 R N -0.908 119.808 120.500 0.360 0.000 2.535 145 R HA 0.226 4.566 4.340 0.000 0.000 0.323 145 R C 0.371 176.864 176.300 0.321 0.000 0.979 145 R CA -0.070 56.183 56.100 0.255 0.000 1.120 145 R CB -0.316 30.055 30.300 0.117 0.000 1.306 145 R HN 0.260 nan 8.270 nan 0.000 0.540 146 N N 0.028 118.932 118.700 0.340 0.000 2.203 146 N HA 0.114 4.854 4.740 0.000 0.000 0.207 146 N C -0.643 174.815 175.510 -0.086 0.000 1.130 146 N CA -0.026 53.119 53.050 0.159 0.000 0.861 146 N CB 0.458 38.900 38.487 -0.075 0.000 1.005 146 N HN -0.104 nan 8.380 nan 0.000 0.507 147 F N 0.631 120.639 119.950 0.096 0.000 2.408 147 F HA 0.193 4.720 4.527 0.000 0.000 0.325 147 F C 1.008 176.806 175.800 -0.003 0.000 1.082 147 F CA -0.831 57.114 58.000 -0.091 0.000 1.032 147 F CB 0.733 39.703 39.000 -0.050 0.000 1.259 147 F HN -0.152 nan 8.300 nan 0.000 0.503 148 D N 1.789 122.209 120.400 0.034 0.000 2.801 148 D HA 0.348 4.988 4.640 0.000 0.000 0.232 148 D C -0.887 175.596 176.300 0.304 0.000 1.128 148 D CA 0.214 54.291 54.000 0.128 0.000 1.003 148 D CB -0.461 40.384 40.800 0.076 0.000 1.110 148 D HN 0.514 nan 8.370 nan 0.000 0.477 149 A N 0.530 123.481 122.820 0.219 0.000 2.466 149 A HA 0.587 4.907 4.320 0.000 0.000 0.291 149 A C 1.066 178.341 177.584 -0.515 0.000 1.234 149 A CA -0.326 51.678 52.037 -0.055 0.000 0.752 149 A CB 0.676 19.834 19.000 0.263 0.000 1.153 149 A HN 0.350 nan 8.150 nan 0.000 0.458 150 G N 1.171 109.464 108.800 -0.845 0.000 2.379 150 G HA2 -0.287 3.673 3.960 0.000 0.000 0.297 150 G HA3 -0.287 3.673 3.960 0.000 0.000 0.297 150 G C 0.281 175.096 174.900 -0.141 0.000 1.004 150 G CA 0.721 45.473 45.100 -0.581 0.000 0.921 150 G HN 1.559 nan 8.290 nan 0.000 0.511 151 W N -1.042 120.156 121.300 -0.169 0.000 2.435 151 W HA 0.277 4.937 4.660 0.000 0.000 0.337 151 W C 1.297 177.782 176.519 -0.056 0.000 1.300 151 W CA 0.584 57.881 57.345 -0.080 0.000 1.298 151 W CB -0.115 29.302 29.460 -0.072 0.000 1.217 151 W HN 0.924 nan 8.180 nan 0.000 0.565 152 c N 5.147 123.202 118.600 -0.909 0.000 4.274 152 c HA -0.303 4.267 4.570 0.000 0.000 0.297 152 c C 2.001 175.819 174.090 -0.454 0.000 1.446 152 c CA 1.959 57.729 56.329 -0.933 0.000 2.016 152 c CB -2.526 38.939 42.510 -1.742 0.000 1.273 152 c HN 0.935 nan 8.230 nan 0.000 0.782 153 T N -4.479 109.927 114.554 -0.246 0.000 3.040 153 T HA 0.338 4.688 4.350 0.000 0.000 0.252 153 T C 0.577 175.230 174.700 -0.078 0.000 1.064 153 T CA 1.223 63.249 62.100 -0.122 0.000 1.110 153 T CB 0.522 69.360 68.868 -0.051 0.000 0.921 153 T HN 0.865 nan 8.240 nan 0.000 0.480 154 T N -0.926 113.586 114.554 -0.070 0.000 2.885 154 T HA 0.481 4.832 4.350 0.000 0.000 0.322 154 T C 0.449 175.129 174.700 -0.033 0.000 1.387 154 T CA 0.386 62.463 62.100 -0.037 0.000 1.041 154 T CB 0.930 69.796 68.868 -0.004 0.000 1.287 154 T HN 0.927 nan 8.240 nan 0.000 0.491 155 G N 1.246 110.029 108.800 -0.029 0.000 2.203 155 G HA2 0.177 4.137 3.960 0.000 0.000 0.263 155 G HA3 0.177 4.137 3.960 0.000 0.000 0.263 155 G C 0.196 175.076 174.900 -0.033 0.000 1.012 155 G CA 0.449 45.538 45.100 -0.019 0.000 0.749 155 G HN 1.456 nan 8.290 nan 0.000 0.512 156 A N -1.377 121.401 122.820 -0.071 0.000 2.539 156 A HA 0.911 5.231 4.320 0.000 0.000 0.296 156 A C -0.143 177.384 177.584 -0.094 0.000 1.073 156 A CA 0.537 52.520 52.037 -0.090 0.000 0.700 156 A CB 1.678 20.579 19.000 -0.165 0.000 1.296 156 A HN 1.595 nan 8.150 nan 0.000 0.405 157 S N -0.415 115.256 115.700 -0.048 0.000 2.509 157 S HA 0.534 5.004 4.470 0.000 0.000 0.297 157 S C 1.026 175.671 174.600 0.075 0.000 1.118 157 S CA 0.317 58.517 58.200 0.000 0.000 1.074 157 S CB 1.031 64.248 63.200 0.028 0.000 1.038 157 S HN 1.418 nan 8.310 nan 0.000 0.498 158 T N 0.140 114.731 114.554 0.062 0.000 3.107 158 T HA 0.156 4.506 4.350 0.000 0.000 0.249 158 T C 0.173 174.982 174.700 0.182 0.000 1.096 158 T CA -0.155 62.038 62.100 0.155 0.000 1.012 158 T CB -0.231 68.667 68.868 0.050 0.000 0.977 158 T HN 0.507 nan 8.240 nan 0.000 0.527 159 D N 2.922 123.366 120.400 0.073 0.000 2.316 159 D HA 0.218 4.859 4.640 0.000 0.000 0.245 159 D C -1.441 174.652 176.300 -0.346 0.000 1.171 159 D CA -2.604 51.337 54.000 -0.098 0.000 0.856 159 D CB 2.001 42.761 40.800 -0.066 0.000 1.090 159 D HN 0.012 nan 8.370 nan 0.000 0.476 160 P HA -0.076 nan 4.420 nan 0.000 0.225 160 P C 1.031 178.056 177.300 -0.458 0.000 1.148 160 P CA 0.521 62.903 63.100 -1.197 0.000 0.779 160 P CB 0.138 31.310 31.700 -0.880 0.000 0.780 161 c N -1.025 117.425 118.600 -0.250 0.000 2.594 161 c HA 0.153 4.723 4.570 0.000 0.000 0.265 161 c C 1.081 175.121 174.090 -0.082 0.000 1.351 161 c CA -0.242 56.017 56.329 -0.117 0.000 1.744 161 c CB -1.250 41.213 42.510 -0.078 0.000 1.890 161 c HN 0.223 nan 8.230 nan 0.000 0.551 162 D N 1.328 121.684 120.400 -0.075 0.000 2.339 162 D HA 0.040 4.680 4.640 0.000 0.000 0.245 162 D C 1.030 177.302 176.300 -0.046 0.000 1.115 162 D CA 0.131 54.104 54.000 -0.044 0.000 0.917 162 D CB 0.558 41.349 40.800 -0.014 0.000 1.192 162 D HN 0.288 nan 8.370 nan 0.000 0.428 163 E N 0.011 120.158 120.200 -0.088 0.000 2.338 163 E HA -0.097 4.253 4.350 0.000 0.000 0.197 163 E C 1.213 177.770 176.600 -0.072 0.000 1.007 163 E CA 0.861 57.178 56.400 -0.138 0.000 0.849 163 E CB 0.015 29.620 29.700 -0.159 0.000 0.774 163 E HN 0.490 nan 8.360 nan 0.000 0.506 164 T N -2.207 112.338 114.554 -0.016 0.000 3.248 164 T HA 0.053 4.404 4.350 0.000 0.000 0.271 164 T C 0.210 174.954 174.700 0.074 0.000 1.005 164 T CA -0.719 61.395 62.100 0.023 0.000 0.902 164 T CB -0.664 68.198 68.868 -0.011 0.000 1.102 164 T HN -0.067 nan 8.240 nan 0.000 0.548 165 Y N 2.297 122.576 120.300 -0.035 0.000 2.810 165 Y HA 0.189 4.739 4.550 0.000 0.000 0.332 165 Y C 1.536 177.451 175.900 0.025 0.000 1.243 165 Y CA -1.402 56.687 58.100 -0.019 0.000 1.537 165 Y CB 0.320 38.771 38.460 -0.014 0.000 1.265 165 Y HN 0.546 nan 8.280 nan 0.000 0.572 166 c N 4.172 122.508 118.600 -0.439 0.000 2.696 166 c HA 0.675 5.245 4.570 0.000 0.000 0.264 166 c C 1.085 175.008 174.090 -0.278 0.000 1.288 166 c CA 0.068 56.209 56.329 -0.314 0.000 1.717 166 c CB -1.484 40.747 42.510 -0.466 0.000 1.893 166 c HN 1.435 nan 8.230 nan 0.000 0.577 167 G N 1.056 109.157 108.800 -1.164 0.000 2.685 167 G HA2 -0.028 3.932 3.960 0.000 0.000 0.387 167 G HA3 -0.028 3.932 3.960 0.000 0.000 0.387 167 G C 0.502 175.339 174.900 -0.105 0.000 1.324 167 G CA 0.361 45.054 45.100 -0.678 0.000 0.878 167 G HN 1.195 nan 8.290 nan 0.000 0.527 168 S N -0.687 115.042 115.700 0.047 0.000 2.470 168 S HA 0.607 5.077 4.470 0.000 0.000 0.225 168 S C 1.080 175.710 174.600 0.051 0.000 1.006 168 S CA 1.752 60.035 58.200 0.140 0.000 0.934 168 S CB 0.155 63.403 63.200 0.081 0.000 0.778 168 S HN 2.521 nan 8.310 nan 0.000 0.517 169 A N 0.096 122.755 122.820 -0.269 0.000 2.567 169 A HA 0.747 5.067 4.320 0.000 0.000 0.291 169 A C -0.619 176.197 177.584 -1.281 0.000 1.048 169 A CA -0.555 50.883 52.037 -0.998 0.000 0.661 169 A CB 0.053 18.724 19.000 -0.548 0.000 1.288 169 A HN 1.017 nan 8.150 nan 0.000 0.424 170 A N 0.355 122.077 122.820 -1.830 0.000 2.540 170 A HA 0.491 4.812 4.320 0.000 0.000 0.239 170 A C 0.677 177.841 177.584 -0.699 0.000 1.061 170 A CA 1.191 52.480 52.037 -1.247 0.000 0.758 170 A CB -0.755 17.701 19.000 -0.907 0.000 0.991 170 A HN 1.492 nan 8.150 nan 0.000 0.502 171 E N 0.774 120.611 120.200 -0.605 0.000 2.791 171 E HA -0.251 4.099 4.350 0.000 0.000 0.271 171 E C 1.181 177.557 176.600 -0.374 0.000 1.044 171 E CA 0.755 56.841 56.400 -0.523 0.000 0.814 171 E CB -2.054 27.357 29.700 -0.482 0.000 1.400 171 E HN 1.069 nan 8.360 nan 0.000 0.423 172 S N -0.569 114.925 115.700 -0.344 0.000 2.423 172 S HA -0.099 4.371 4.470 0.000 0.000 0.231 172 S C 0.845 175.346 174.600 -0.165 0.000 1.014 172 S CA 0.526 58.590 58.200 -0.227 0.000 0.965 172 S CB 0.244 63.330 63.200 -0.191 0.000 0.785 172 S HN 0.179 nan 8.310 nan 0.000 0.495 173 E N 1.664 121.747 120.200 -0.195 0.000 2.331 173 E HA 0.272 4.622 4.350 0.000 0.000 0.272 173 E C 0.611 177.128 176.600 -0.138 0.000 1.036 173 E CA -0.196 56.119 56.400 -0.143 0.000 0.864 173 E CB 0.886 30.491 29.700 -0.158 0.000 1.035 173 E HN 0.368 nan 8.360 nan 0.000 0.408 174 K N 1.823 122.188 120.400 -0.058 0.000 2.103 174 K HA -0.196 4.124 4.320 0.000 0.000 0.207 174 K C 1.461 178.004 176.600 -0.094 0.000 1.048 174 K CA 1.432 57.686 56.287 -0.054 0.000 0.930 174 K CB 0.144 32.648 32.500 0.007 0.000 0.716 174 K HN 0.330 nan 8.250 nan 0.000 0.444 175 E N -0.266 119.871 120.200 -0.105 0.000 2.072 175 E HA -0.128 4.222 4.350 0.000 0.000 0.191 175 E C 2.069 178.564 176.600 -0.174 0.000 0.985 175 E CA 1.818 58.142 56.400 -0.126 0.000 0.801 175 E CB -0.265 29.352 29.700 -0.138 0.000 0.750 175 E HN 0.435 nan 8.360 nan 0.000 0.452 176 T N -0.967 113.416 114.554 -0.284 0.000 2.942 176 T HA -0.053 4.297 4.350 0.000 0.000 0.265 176 T C 1.853 176.267 174.700 -0.477 0.000 1.062 176 T CA 1.015 62.817 62.100 -0.496 0.000 1.139 176 T CB -0.074 68.246 68.868 -0.912 0.000 0.883 176 T HN 0.017 nan 8.240 nan 0.000 0.468 177 K N 1.564 121.752 120.400 -0.354 0.000 2.057 177 K HA 0.034 4.354 4.320 0.000 0.000 0.207 177 K C 2.599 179.109 176.600 -0.149 0.000 1.049 177 K CA 1.181 57.307 56.287 -0.267 0.000 0.931 177 K CB -0.612 31.768 32.500 -0.199 0.000 0.714 177 K HN 0.390 nan 8.250 nan 0.000 0.440 178 A N 1.592 124.355 122.820 -0.096 0.000 1.902 178 A HA -0.155 4.165 4.320 0.000 0.000 0.217 178 A C 2.130 179.747 177.584 0.055 0.000 1.181 178 A CA 1.377 53.406 52.037 -0.013 0.000 0.623 178 A CB -0.599 18.393 19.000 -0.014 0.000 0.818 178 A HN 0.454 nan 8.150 nan 0.000 0.443 179 L N -0.864 120.387 121.223 0.048 0.000 2.027 179 L HA -0.084 4.256 4.340 0.000 0.000 0.206 179 L C 2.833 179.783 176.870 0.133 0.000 1.074 179 L CA 1.413 56.349 54.840 0.160 0.000 0.745 179 L CB -0.382 41.834 42.059 0.262 0.000 0.898 179 L HN 0.379 nan 8.230 nan 0.000 0.433 180 A N -0.453 122.345 122.820 -0.036 0.000 1.902 180 A HA -0.255 4.065 4.320 0.000 0.000 0.217 180 A C 1.863 179.487 177.584 0.065 0.000 1.181 180 A CA 1.987 53.904 52.037 -0.201 0.000 0.623 180 A CB -0.705 17.904 19.000 -0.651 0.000 0.818 180 A HN 0.496 nan 8.150 nan 0.000 0.443 181 D N -1.197 119.221 120.400 0.030 0.000 2.117 181 D HA -0.135 4.505 4.640 0.000 0.000 0.197 181 D C 1.591 177.951 176.300 0.101 0.000 0.987 181 D CA 1.269 55.306 54.000 0.062 0.000 0.829 181 D CB -0.389 40.434 40.800 0.038 0.000 0.961 181 D HN 0.490 nan 8.370 nan 0.000 0.460 182 F N 0.980 120.944 119.950 0.024 0.000 2.146 182 F HA -0.055 4.472 4.527 0.000 0.000 0.298 182 F C 2.144 177.945 175.800 0.001 0.000 1.096 182 F CA 0.993 59.003 58.000 0.016 0.000 1.275 182 F CB -0.121 38.904 39.000 0.041 0.000 1.008 182 F HN -0.121 nan 8.300 nan 0.000 0.480 183 I N 0.067 120.700 120.570 0.105 0.000 2.252 183 I HA -0.273 3.897 4.170 0.000 0.000 0.245 183 I C 2.515 178.620 176.117 -0.020 0.000 1.102 183 I CA 1.201 62.510 61.300 0.015 0.000 1.385 183 I CB -0.485 37.611 38.000 0.159 0.000 1.064 183 I HN 0.085 nan 8.210 nan 0.000 0.414 184 R N 0.670 121.230 120.500 0.100 0.000 2.105 184 R HA -0.149 4.191 4.340 0.000 0.000 0.239 184 R C 1.877 178.144 176.300 -0.055 0.000 1.135 184 R CA 1.374 57.503 56.100 0.048 0.000 0.967 184 R CB -0.357 30.015 30.300 0.121 0.000 0.861 184 R HN 0.396 nan 8.270 nan 0.000 0.442 185 N N 0.495 119.124 118.700 -0.118 0.000 2.459 185 N HA -0.045 4.695 4.740 0.000 0.000 0.181 185 N C -0.255 175.127 175.510 -0.215 0.000 1.046 185 N CA 0.722 53.679 53.050 -0.155 0.000 0.904 185 N CB 0.085 38.472 38.487 -0.167 0.000 0.964 185 N HN 0.182 nan 8.380 nan 0.000 0.444 186 N N 0.305 118.828 118.700 -0.295 0.000 2.626 186 N HA 0.031 4.771 4.740 0.000 0.000 0.249 186 N C 0.338 175.784 175.510 -0.106 0.000 1.021 186 N CA 0.075 52.977 53.050 -0.247 0.000 0.886 186 N CB 1.509 39.707 38.487 -0.482 0.000 1.149 186 N HN 0.009 nan 8.380 nan 0.000 0.517 187 S N 0.773 116.458 115.700 -0.024 0.000 2.413 187 S HA -0.364 4.106 4.470 0.000 0.000 0.299 187 S C 1.539 176.153 174.600 0.025 0.000 1.395 187 S CA 2.308 60.505 58.200 -0.006 0.000 1.381 187 S CB -1.256 61.939 63.200 -0.008 0.000 1.679 187 S HN 0.641 nan 8.310 nan 0.000 0.753 188 S N 0.765 116.495 115.700 0.052 0.000 2.492 188 S HA 0.438 4.908 4.470 0.000 0.000 0.218 188 S C 0.643 175.325 174.600 0.138 0.000 1.016 188 S CA 0.001 58.258 58.200 0.095 0.000 0.916 188 S CB -0.366 62.912 63.200 0.131 0.000 0.791 188 S HN 0.658 nan 8.310 nan 0.000 0.513 189 I N 2.804 123.467 120.570 0.154 0.000 2.379 189 I HA 0.241 4.411 4.170 0.000 0.000 0.290 189 I C 0.837 177.055 176.117 0.167 0.000 1.063 189 I CA -0.437 60.994 61.300 0.219 0.000 1.351 189 I CB 1.042 39.194 38.000 0.254 0.000 1.410 189 I HN 0.077 nan 8.210 nan 0.000 0.505 190 K N 4.956 125.474 120.400 0.196 0.000 2.367 190 K HA 0.418 4.738 4.320 0.000 0.000 0.195 190 K C 0.140 176.923 176.600 0.305 0.000 1.060 190 K CA 0.196 56.608 56.287 0.207 0.000 1.022 190 K CB 0.968 33.582 32.500 0.191 0.000 0.894 190 K HN 0.652 nan 8.250 nan 0.000 0.540 191 A N 0.561 123.576 122.820 0.324 0.000 2.549 191 A HA 0.604 4.924 4.320 0.000 0.000 0.297 191 A C -2.068 175.788 177.584 0.453 0.000 1.061 191 A CA -0.657 51.620 52.037 0.400 0.000 0.690 191 A CB 1.230 20.463 19.000 0.387 0.000 1.287 191 A HN 0.142 nan 8.150 nan 0.000 0.402 192 Y N 1.709 122.201 120.300 0.321 0.000 2.373 192 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 192 Y C -1.617 174.502 175.900 0.365 0.000 0.979 192 Y CA -0.867 57.441 58.100 0.347 0.000 1.080 192 Y CB 1.482 40.085 38.460 0.238 0.000 1.190 192 Y HN 0.627 nan 8.280 nan 0.000 0.446 193 L N 6.001 127.090 121.223 -0.224 0.000 2.381 193 L HA 0.602 4.942 4.340 0.000 0.000 0.274 193 L C -0.524 176.153 176.870 -0.322 0.000 0.988 193 L CA -0.848 53.951 54.840 -0.068 0.000 0.824 193 L CB 2.285 44.386 42.059 0.069 0.000 1.263 193 L HN 0.658 nan 8.230 nan 0.000 0.410 194 T N 3.970 118.455 114.554 -0.115 0.000 2.848 194 T HA 0.626 4.977 4.350 0.000 0.000 0.285 194 T C -0.747 174.037 174.700 0.141 0.000 0.995 194 T CA -0.447 61.600 62.100 -0.087 0.000 0.970 194 T CB 0.867 69.657 68.868 -0.130 0.000 0.976 194 T HN 0.268 nan 8.240 nan 0.000 0.441 195 I N 5.987 126.602 120.570 0.074 0.000 2.339 195 I HA 0.456 4.626 4.170 0.000 0.000 0.290 195 I C 0.570 176.742 176.117 0.091 0.000 0.994 195 I CA -0.550 60.830 61.300 0.134 0.000 1.191 195 I CB 0.934 38.982 38.000 0.080 0.000 1.343 195 I HN 0.716 nan 8.210 nan 0.000 0.458 196 H N 3.284 122.444 119.070 0.151 0.000 2.869 196 H HA 0.704 5.260 4.556 0.000 0.000 0.342 196 H C -0.398 175.077 175.328 0.245 0.000 1.250 196 H CA -0.604 55.566 56.048 0.202 0.000 1.217 196 H CB 2.629 32.499 29.762 0.181 0.000 1.917 196 H HN 0.635 nan 8.280 nan 0.000 0.586 197 S N -0.129 115.846 115.700 0.457 0.000 2.638 197 S HA 0.523 4.993 4.470 0.000 0.000 0.274 197 S C -1.430 173.414 174.600 0.407 0.000 1.157 197 S CA -0.888 57.553 58.200 0.402 0.000 0.826 197 S CB 1.812 65.277 63.200 0.442 0.000 1.139 197 S HN 0.615 nan 8.310 nan 0.000 0.474 198 Y N -1.642 118.738 120.300 0.133 0.000 2.650 198 Y HA 0.930 5.480 4.550 0.000 0.000 0.331 198 Y C 0.832 176.699 175.900 -0.055 0.000 1.082 198 Y CA -0.869 57.239 58.100 0.013 0.000 1.171 198 Y CB 1.338 39.741 38.460 -0.094 0.000 1.326 198 Y HN 0.751 nan 8.280 nan 0.000 0.513 199 S N -1.608 114.106 115.700 0.024 0.000 4.575 199 S HA -0.118 4.352 4.470 0.000 0.000 0.051 199 S C -0.587 173.875 174.600 -0.229 0.000 0.854 199 S CA 0.105 58.244 58.200 -0.102 0.000 1.004 199 S CB -0.894 62.182 63.200 -0.206 0.000 0.457 199 S HN 0.804 nan 8.310 nan 0.000 0.794 200 Q N 0.321 119.884 119.800 -0.395 0.000 2.455 200 Q HA -0.145 4.195 4.340 0.000 0.000 0.343 200 Q C -0.662 174.769 176.000 -0.948 0.000 1.458 200 Q CA 1.122 56.257 55.803 -1.114 0.000 0.923 200 Q CB -1.258 26.988 28.738 -0.819 0.000 1.149 200 Q HN 0.624 nan 8.270 nan 0.000 0.357 201 M N 0.745 120.055 119.600 -0.483 0.000 2.593 201 M HA 0.623 5.103 4.480 0.000 0.000 0.290 201 M C -0.568 175.775 176.300 0.073 0.000 1.244 201 M CA -0.818 54.424 55.300 -0.097 0.000 0.857 201 M CB 2.185 34.705 32.600 -0.133 0.000 1.738 201 M HN 0.144 nan 8.290 nan 0.000 0.461 202 I N 3.102 123.697 120.570 0.043 0.000 2.382 202 I HA 0.457 4.627 4.170 0.000 0.000 0.286 202 I C -1.063 175.041 176.117 -0.022 0.000 1.002 202 I CA -0.540 60.650 61.300 -0.182 0.000 1.135 202 I CB 1.147 38.918 38.000 -0.381 0.000 1.288 202 I HN 0.470 nan 8.210 nan 0.000 0.448 203 L N 6.907 128.108 121.223 -0.038 0.000 2.334 203 L HA 0.586 4.926 4.340 0.000 0.000 0.272 203 L C -0.708 176.209 176.870 0.078 0.000 1.020 203 L CA -0.876 53.918 54.840 -0.075 0.000 0.812 203 L CB 1.520 43.483 42.059 -0.160 0.000 1.264 203 L HN 0.501 nan 8.230 nan 0.000 0.439 204 Y N 0.424 120.688 120.300 -0.060 0.000 2.705 204 Y HA 0.753 5.304 4.550 0.000 0.000 0.332 204 Y C -2.934 172.768 175.900 -0.331 0.000 1.157 204 Y CA -3.450 54.508 58.100 -0.237 0.000 1.091 204 Y CB -0.011 38.236 38.460 -0.354 0.000 1.301 204 Y HN 0.264 nan 8.280 nan 0.000 0.488 205 P HA 0.125 nan 4.420 nan 0.000 0.270 205 P C -1.444 175.555 177.300 -0.502 0.000 1.223 205 P CA 0.389 63.119 63.100 -0.618 0.000 0.785 205 P CB 0.316 31.236 31.700 -1.299 0.000 0.923 206 Y N -0.502 119.612 120.300 -0.310 0.000 2.496 206 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 206 Y C 1.589 177.280 175.900 -0.348 0.000 1.140 206 Y CA 0.264 58.133 58.100 -0.385 0.000 1.166 206 Y CB 1.572 39.698 38.460 -0.558 0.000 1.249 206 Y HN 0.248 nan 8.280 nan 0.000 0.479 207 S N -0.249 115.391 115.700 -0.099 0.000 2.520 207 S HA -0.042 4.428 4.470 0.000 0.000 0.219 207 S C 0.939 175.505 174.600 -0.057 0.000 1.028 207 S CA -0.130 58.004 58.200 -0.110 0.000 0.921 207 S CB -0.004 63.164 63.200 -0.054 0.000 0.844 207 S HN 0.760 nan 8.310 nan 0.000 0.495 208 Y N 0.990 121.286 120.300 -0.008 0.000 2.466 208 Y HA 0.537 5.087 4.550 0.000 0.000 0.272 208 Y C 0.128 175.958 175.900 -0.117 0.000 1.169 208 Y CA -0.384 57.690 58.100 -0.044 0.000 1.285 208 Y CB 0.146 38.619 38.460 0.021 0.000 1.078 208 Y HN -0.008 nan 8.280 nan 0.000 0.523 209 D N -1.216 118.968 120.400 -0.360 0.000 2.654 209 D HA 0.104 4.744 4.640 0.000 0.000 0.231 209 D C -0.910 175.192 176.300 -0.329 0.000 1.239 209 D CA -0.727 53.082 54.000 -0.319 0.000 0.790 209 D CB 0.921 41.486 40.800 -0.391 0.000 1.480 209 D HN 0.034 nan 8.370 nan 0.000 0.442 210 Y N 0.859 121.107 120.300 -0.086 0.000 2.490 210 Y HA 0.024 4.574 4.550 0.000 0.000 0.281 210 Y C 1.225 177.095 175.900 -0.050 0.000 1.174 210 Y CA 0.000 58.065 58.100 -0.059 0.000 1.295 210 Y CB 0.281 38.717 38.460 -0.040 0.000 1.062 210 Y HN 0.135 nan 8.280 nan 0.000 0.522 211 K N 1.094 121.513 120.400 0.031 0.000 2.440 211 K HA 0.135 4.455 4.320 0.000 0.000 0.270 211 K C -0.647 176.012 176.600 0.099 0.000 0.980 211 K CA 0.036 56.332 56.287 0.015 0.000 0.953 211 K CB 0.619 33.058 32.500 -0.101 0.000 0.925 211 K HN 0.136 nan 8.250 nan 0.000 0.497 212 L N 2.772 124.065 121.223 0.117 0.000 2.343 212 L HA 0.406 4.747 4.340 0.000 0.000 0.275 212 L C -1.827 175.149 176.870 0.177 0.000 1.056 212 L CA -2.677 52.246 54.840 0.138 0.000 0.804 212 L CB 1.287 43.402 42.059 0.094 0.000 1.203 212 L HN 0.704 nan 8.230 nan 0.000 0.440 213 P HA -0.016 nan 4.420 nan 0.000 0.269 213 P C 0.145 177.488 177.300 0.071 0.000 1.215 213 P CA -0.246 62.839 63.100 -0.024 0.000 0.780 213 P CB 0.673 32.040 31.700 -0.554 0.000 0.898 214 E N 2.726 123.018 120.200 0.153 0.000 2.153 214 E HA -0.211 4.139 4.350 0.000 0.000 0.194 214 E C 0.445 177.080 176.600 0.059 0.000 0.988 214 E CA 1.499 57.961 56.400 0.103 0.000 0.811 214 E CB -0.696 29.066 29.700 0.102 0.000 0.746 214 E HN 0.711 nan 8.360 nan 0.000 0.466 215 N N 0.310 119.038 118.700 0.047 0.000 2.451 215 N HA 0.025 4.765 4.740 0.000 0.000 0.264 215 N C 1.003 176.465 175.510 -0.080 0.000 1.167 215 N CA -0.020 53.026 53.050 -0.007 0.000 0.898 215 N CB 0.022 38.496 38.487 -0.021 0.000 1.176 215 N HN -0.032 nan 8.380 nan 0.000 0.507 216 N N 1.696 120.360 118.700 -0.060 0.000 2.094 216 N HA -0.245 4.495 4.740 0.000 0.000 0.191 216 N C 1.787 177.243 175.510 -0.090 0.000 1.023 216 N CA 1.925 54.931 53.050 -0.075 0.000 0.857 216 N CB -0.168 38.346 38.487 0.044 0.000 1.013 216 N HN 0.494 nan 8.380 nan 0.000 0.426 217 A N 0.252 123.057 122.820 -0.026 0.000 1.898 217 A HA -0.149 4.171 4.320 0.000 0.000 0.216 217 A C 2.167 179.729 177.584 -0.038 0.000 1.181 217 A CA 1.643 53.678 52.037 -0.004 0.000 0.620 217 A CB -0.842 18.173 19.000 0.024 0.000 0.819 217 A HN 0.599 nan 8.150 nan 0.000 0.442 218 E N -0.090 120.086 120.200 -0.040 0.000 2.077 218 E HA -0.155 4.195 4.350 0.000 0.000 0.193 218 E C 1.938 178.464 176.600 -0.122 0.000 0.989 218 E CA 1.091 57.474 56.400 -0.029 0.000 0.800 218 E CB -0.194 29.538 29.700 0.054 0.000 0.746 218 E HN 0.633 nan 8.360 nan 0.000 0.452 219 L N 1.140 122.222 121.223 -0.235 0.000 2.093 219 L HA -0.171 4.170 4.340 0.000 0.000 0.208 219 L C 2.706 179.322 176.870 -0.423 0.000 1.085 219 L CA 0.973 55.570 54.840 -0.405 0.000 0.755 219 L CB -0.643 40.841 42.059 -0.959 0.000 0.904 219 L HN 0.292 nan 8.230 nan 0.000 0.435 220 N N 0.423 118.915 118.700 -0.347 0.000 2.142 220 N HA -0.184 4.556 4.740 0.000 0.000 0.186 220 N C 1.521 176.988 175.510 -0.071 0.000 1.023 220 N CA 1.270 54.320 53.050 -0.000 0.000 0.852 220 N CB 0.023 38.612 38.487 0.170 0.000 0.998 220 N HN 0.333 nan 8.380 nan 0.000 0.424 221 N N 1.147 119.790 118.700 -0.095 0.000 2.244 221 N HA -0.113 4.627 4.740 0.000 0.000 0.183 221 N C 1.693 177.086 175.510 -0.194 0.000 1.016 221 N CA 0.347 53.331 53.050 -0.109 0.000 0.866 221 N CB -0.419 38.041 38.487 -0.046 0.000 0.980 221 N HN 0.262 nan 8.380 nan 0.000 0.430 222 L N 1.017 122.095 121.223 -0.240 0.000 2.072 222 L HA 0.091 4.432 4.340 0.000 0.000 0.205 222 L C 2.037 178.703 176.870 -0.341 0.000 1.079 222 L CA 1.338 55.994 54.840 -0.307 0.000 0.752 222 L CB -0.946 40.867 42.059 -0.411 0.000 0.906 222 L HN 0.090 nan 8.230 nan 0.000 0.436 223 A N -0.363 122.253 122.820 -0.340 0.000 1.902 223 A HA -0.266 4.054 4.320 0.000 0.000 0.217 223 A C 2.452 179.598 177.584 -0.731 0.000 1.181 223 A CA 1.967 53.728 52.037 -0.461 0.000 0.623 223 A CB -0.661 18.244 19.000 -0.159 0.000 0.818 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 K N -0.234 119.614 120.400 -0.921 0.000 2.063 224 K HA -0.120 4.200 4.320 0.000 0.000 0.208 224 K C 2.087 178.390 176.600 -0.496 0.000 1.048 224 K CA 1.395 57.128 56.287 -0.923 0.000 0.928 224 K CB -0.344 31.838 32.500 -0.530 0.000 0.713 224 K HN 0.353 nan 8.250 nan 0.000 0.442 225 A N 0.842 123.403 122.820 -0.432 0.000 1.930 225 A HA -0.009 4.311 4.320 0.000 0.000 0.217 225 A C 2.285 179.415 177.584 -0.757 0.000 1.175 225 A CA 1.579 53.318 52.037 -0.498 0.000 0.627 225 A CB -0.621 18.143 19.000 -0.394 0.000 0.815 225 A HN 0.493 nan 8.150 nan 0.000 0.443 226 A N 0.030 122.453 122.820 -0.661 0.000 1.930 226 A HA 0.017 4.338 4.320 0.000 0.000 0.217 226 A C 2.288 179.637 177.584 -0.393 0.000 1.175 226 A CA 1.995 53.706 52.037 -0.542 0.000 0.627 226 A CB -1.121 17.668 19.000 -0.351 0.000 0.815 226 A HN 1.125 nan 8.150 nan 0.000 0.443 227 V N -1.724 117.981 119.914 -0.349 0.000 2.667 227 V HA -0.131 3.989 4.120 0.000 0.000 0.252 227 V C 2.132 178.120 176.094 -0.176 0.000 1.065 227 V CA 2.297 64.461 62.300 -0.226 0.000 1.083 227 V CB -0.802 30.989 31.823 -0.054 0.000 0.692 227 V HN 0.544 nan 8.190 nan 0.000 0.468 228 K N 0.702 120.976 120.400 -0.211 0.000 2.057 228 K HA -0.253 4.067 4.320 0.000 0.000 0.206 228 K C 2.262 178.760 176.600 -0.170 0.000 1.050 228 K CA 1.974 58.167 56.287 -0.157 0.000 0.935 228 K CB -0.137 32.263 32.500 -0.166 0.000 0.715 228 K HN 0.580 nan 8.250 nan 0.000 0.439 229 E N 1.162 121.207 120.200 -0.258 0.000 2.077 229 E HA -0.181 4.169 4.350 0.000 0.000 0.193 229 E C 1.971 178.484 176.600 -0.145 0.000 0.989 229 E CA 1.020 57.300 56.400 -0.201 0.000 0.800 229 E CB -0.260 29.279 29.700 -0.269 0.000 0.746 229 E HN 0.392 nan 8.360 nan 0.000 0.452 230 L N -0.299 120.819 121.223 -0.176 0.000 2.083 230 L HA -0.089 4.251 4.340 0.000 0.000 0.209 230 L C 2.190 178.994 176.870 -0.109 0.000 1.083 230 L CA 1.590 56.331 54.840 -0.165 0.000 0.752 230 L CB -0.362 41.516 42.059 -0.303 0.000 0.899 230 L HN 0.272 nan 8.230 nan 0.000 0.433 231 A N -0.783 121.987 122.820 -0.083 0.000 2.121 231 A HA -0.164 4.156 4.320 0.000 0.000 0.218 231 A C 2.256 179.816 177.584 -0.040 0.000 1.154 231 A CA 1.556 53.579 52.037 -0.024 0.000 0.679 231 A CB -0.997 18.002 19.000 -0.002 0.000 0.795 231 A HN 0.637 nan 8.150 nan 0.000 0.458 232 T N -2.574 111.936 114.554 -0.074 0.000 2.962 232 T HA -0.074 4.276 4.350 0.000 0.000 0.270 232 T C 1.612 176.233 174.700 -0.132 0.000 1.088 232 T CA 1.418 63.470 62.100 -0.080 0.000 1.127 232 T CB -0.245 68.577 68.868 -0.077 0.000 0.883 232 T HN 0.155 nan 8.240 nan 0.000 0.493 233 L N -0.654 120.442 121.223 -0.211 0.000 2.102 233 L HA 0.310 4.650 4.340 0.000 0.000 0.202 233 L C 1.073 177.572 176.870 -0.618 0.000 1.076 233 L CA 1.388 55.936 54.840 -0.487 0.000 0.761 233 L CB -0.192 41.487 42.059 -0.633 0.000 0.921 233 L HN 0.317 nan 8.230 nan 0.000 0.444 234 Y N -1.518 118.790 120.300 0.013 0.000 2.728 234 Y HA 0.489 5.040 4.550 0.000 0.000 0.256 234 Y C 1.432 177.347 175.900 0.026 0.000 1.112 234 Y CA -0.260 57.852 58.100 0.020 0.000 1.240 234 Y CB 0.199 38.672 38.460 0.022 0.000 1.337 234 Y HN 0.095 nan 8.280 nan 0.000 0.559 235 G N 0.576 109.446 108.800 0.117 0.000 2.143 235 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 235 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 235 G C 0.233 175.199 174.900 0.109 0.000 0.981 235 G CA 0.423 45.577 45.100 0.090 0.000 0.665 235 G HN 0.238 nan 8.290 nan 0.000 0.528 236 T N 1.500 116.143 114.554 0.147 0.000 2.888 236 T HA 0.391 4.742 4.350 0.000 0.000 0.301 236 T C 0.517 175.338 174.700 0.201 0.000 1.001 236 T CA 0.411 62.620 62.100 0.181 0.000 1.147 236 T CB 0.900 69.914 68.868 0.244 0.000 0.931 236 T HN 0.336 nan 8.240 nan 0.000 0.541 237 K N 3.085 123.599 120.400 0.190 0.000 2.263 237 K HA 0.336 4.656 4.320 0.000 0.000 0.272 237 K C -1.079 175.667 176.600 0.244 0.000 1.033 237 K CA -0.556 55.839 56.287 0.180 0.000 0.884 237 K CB 0.921 33.476 32.500 0.093 0.000 1.107 237 K HN 0.487 nan 8.250 nan 0.000 0.460 238 Y N 0.898 121.218 120.300 0.034 0.000 2.420 238 Y HA 0.187 4.737 4.550 0.000 0.000 0.334 238 Y C 1.036 176.971 175.900 0.057 0.000 1.094 238 Y CA -0.644 57.477 58.100 0.036 0.000 1.126 238 Y CB 1.731 40.207 38.460 0.027 0.000 1.217 238 Y HN 0.595 nan 8.280 nan 0.000 0.462 239 T N -0.004 114.611 114.554 0.102 0.000 2.937 239 T HA 0.779 5.129 4.350 0.000 0.000 0.283 239 T C -1.234 173.521 174.700 0.093 0.000 1.012 239 T CA -0.624 61.487 62.100 0.019 0.000 0.997 239 T CB 1.643 70.437 68.868 -0.123 0.000 1.136 239 T HN 0.557 nan 8.240 nan 0.000 0.551 240 Y N -2.667 117.614 120.300 -0.031 0.000 2.624 240 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 240 Y C -0.313 175.547 175.900 -0.066 0.000 1.155 240 Y CA -0.844 57.233 58.100 -0.037 0.000 1.046 240 Y CB 1.087 39.556 38.460 0.014 0.000 1.316 240 Y HN 1.244 nan 8.280 nan 0.000 0.457 241 G N 0.274 109.062 108.800 -0.020 0.000 2.341 241 G HA2 0.394 4.355 3.960 0.000 0.000 0.293 241 G HA3 0.394 4.355 3.960 0.000 0.000 0.293 241 G C -3.598 170.791 174.900 -0.851 0.000 1.298 241 G CA -1.257 43.670 45.100 -0.289 0.000 0.868 241 G HN 0.479 nan 8.290 nan 0.000 0.540 242 P HA 0.217 nan 4.420 nan 0.000 0.268 242 P C 1.246 178.280 177.300 -0.444 0.000 1.205 242 P CA 0.751 63.390 63.100 -0.768 0.000 0.771 242 P CB 0.930 32.409 31.700 -0.368 0.000 0.858 243 G N 2.872 111.440 108.800 -0.386 0.000 2.459 243 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 243 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 243 G C 1.513 176.260 174.900 -0.256 0.000 1.183 243 G CA 0.995 45.918 45.100 -0.296 0.000 0.776 243 G HN 0.547 nan 8.290 nan 0.000 0.552 244 A N -0.116 122.557 122.820 -0.246 0.000 1.902 244 A HA 0.004 4.324 4.320 0.000 0.000 0.217 244 A C 2.513 180.047 177.584 -0.082 0.000 1.181 244 A CA 2.488 54.356 52.037 -0.281 0.000 0.623 244 A CB -0.766 17.852 19.000 -0.637 0.000 0.818 244 A HN 0.315 nan 8.150 nan 0.000 0.443 245 T N -0.900 113.660 114.554 0.010 0.000 3.014 245 T HA -0.021 4.329 4.350 0.000 0.000 0.263 245 T C 1.855 176.540 174.700 -0.025 0.000 1.078 245 T CA 1.619 63.787 62.100 0.113 0.000 1.135 245 T CB -0.161 68.763 68.868 0.093 0.000 0.895 245 T HN 0.523 nan 8.240 nan 0.000 0.480 246 T N 1.255 115.736 114.554 -0.122 0.000 2.978 246 T HA 0.287 4.637 4.350 0.000 0.000 0.262 246 T C 1.632 176.228 174.700 -0.173 0.000 1.063 246 T CA 0.571 62.574 62.100 -0.162 0.000 1.140 246 T CB 0.109 68.846 68.868 -0.219 0.000 0.886 246 T HN 0.282 nan 8.240 nan 0.000 0.470 247 I N -1.376 119.056 120.570 -0.230 0.000 4.083 247 I HA 0.309 4.479 4.170 0.000 0.000 0.240 247 I C -0.492 175.492 176.117 -0.221 0.000 1.088 247 I CA -0.325 60.775 61.300 -0.334 0.000 1.651 247 I CB 0.847 38.472 38.000 -0.624 0.000 1.573 247 I HN 0.193 nan 8.210 nan 0.000 0.451 248 Y N -1.345 118.913 120.300 -0.071 0.000 2.732 248 Y HA 0.527 5.078 4.550 0.000 0.000 0.342 248 Y C -3.241 172.605 175.900 -0.090 0.000 1.203 248 Y CA -3.172 54.897 58.100 -0.051 0.000 1.092 248 Y CB -0.794 37.642 38.460 -0.040 0.000 1.345 248 Y HN -0.136 nan 8.280 nan 0.000 0.458 249 P HA 0.477 nan 4.420 nan 0.000 0.268 249 P C -0.887 176.502 177.300 0.149 0.000 1.204 249 P CA 0.455 63.558 63.100 0.005 0.000 0.768 249 P CB 0.783 32.452 31.700 -0.052 0.000 0.842 250 A N 2.446 125.318 122.820 0.087 0.000 2.741 250 A HA 0.606 4.926 4.320 0.000 0.000 0.298 250 A C -0.176 177.484 177.584 0.126 0.000 1.153 250 A CA -0.449 51.669 52.037 0.136 0.000 0.816 250 A CB 0.248 19.363 19.000 0.190 0.000 1.396 250 A HN 0.523 nan 8.150 nan 0.000 0.407 251 A N 0.591 123.474 122.820 0.105 0.000 2.386 251 A HA 0.647 4.967 4.320 0.000 0.000 0.248 251 A C 1.499 179.168 177.584 0.142 0.000 1.082 251 A CA 0.671 52.792 52.037 0.138 0.000 0.789 251 A CB 0.019 19.039 19.000 0.034 0.000 1.025 251 A HN 2.679 nan 8.150 nan 0.000 0.490 252 G N 0.296 109.221 108.800 0.207 0.000 2.132 252 G HA2 0.069 4.030 3.960 0.000 0.000 0.234 252 G HA3 0.069 4.030 3.960 0.000 0.000 0.234 252 G C 0.713 175.844 174.900 0.385 0.000 0.989 252 G CA 0.465 45.758 45.100 0.323 0.000 0.676 252 G HN 1.851 nan 8.290 nan 0.000 0.522 253 G N -0.083 108.897 108.800 0.300 0.000 2.467 253 G HA2 0.581 4.541 3.960 0.000 0.000 0.257 253 G HA3 0.581 4.541 3.960 0.000 0.000 0.257 253 G C 1.202 176.151 174.900 0.082 0.000 1.227 253 G CA 0.870 46.093 45.100 0.205 0.000 0.835 253 G HN 1.256 nan 8.290 nan 0.000 0.556 254 S N 0.455 116.012 115.700 -0.239 0.000 2.406 254 S HA -0.142 4.328 4.470 0.000 0.000 0.228 254 S C 1.710 176.142 174.600 -0.279 0.000 1.020 254 S CA 1.524 59.309 58.200 -0.691 0.000 0.965 254 S CB -0.139 62.503 63.200 -0.930 0.000 0.798 254 S HN 0.685 nan 8.310 nan 0.000 0.488 255 D N 1.907 122.293 120.400 -0.023 0.000 2.117 255 D HA -0.134 4.506 4.640 0.000 0.000 0.198 255 D C 1.197 177.526 176.300 0.049 0.000 0.982 255 D CA 1.272 55.330 54.000 0.098 0.000 0.828 255 D CB -0.898 40.009 40.800 0.178 0.000 0.967 255 D HN 0.252 nan 8.370 nan 0.000 0.464 256 D N -0.147 120.320 120.400 0.112 0.000 2.117 256 D HA -0.118 4.522 4.640 0.000 0.000 0.197 256 D C 1.656 178.146 176.300 0.316 0.000 0.987 256 D CA 0.734 54.881 54.000 0.245 0.000 0.829 256 D CB -0.662 40.425 40.800 0.478 0.000 0.961 256 D HN 0.395 nan 8.370 nan 0.000 0.460 257 W N 1.916 123.266 121.300 0.084 0.000 2.358 257 W HA -0.100 4.561 4.660 0.000 0.000 0.303 257 W C 2.314 178.816 176.519 -0.028 0.000 1.208 257 W CA 2.210 59.593 57.345 0.063 0.000 1.274 257 W CB -0.354 29.150 29.460 0.073 0.000 1.138 257 W HN -0.047 nan 8.180 nan 0.000 0.515 258 A N -0.585 122.101 122.820 -0.224 0.000 1.902 258 A HA -0.261 4.059 4.320 0.000 0.000 0.217 258 A C 1.905 179.289 177.584 -0.335 0.000 1.181 258 A CA 1.749 53.491 52.037 -0.491 0.000 0.623 258 A CB -1.638 17.010 19.000 -0.586 0.000 0.818 258 A HN 0.573 nan 8.150 nan 0.000 0.443 259 Y N 0.979 121.129 120.300 -0.250 0.000 2.181 259 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 259 Y C 1.620 177.414 175.900 -0.177 0.000 1.146 259 Y CA 2.053 60.029 58.100 -0.206 0.000 1.164 259 Y CB -0.098 38.228 38.460 -0.224 0.000 0.982 259 Y HN 0.330 nan 8.280 nan 0.000 0.515 260 D N -0.413 119.977 120.400 -0.017 0.000 2.310 260 D HA -0.129 4.511 4.640 0.000 0.000 0.212 260 D C 1.634 177.775 176.300 -0.265 0.000 0.965 260 D CA 0.792 54.769 54.000 -0.039 0.000 0.879 260 D CB -0.082 40.785 40.800 0.112 0.000 0.921 260 D HN 0.476 nan 8.370 nan 0.000 0.510 261 Q N -0.772 118.748 119.800 -0.467 0.000 2.425 261 Q HA 0.173 4.513 4.340 0.000 0.000 0.204 261 Q C 1.316 177.108 176.000 -0.348 0.000 0.933 261 Q CA 0.659 56.175 55.803 -0.478 0.000 0.939 261 Q CB 1.016 29.306 28.738 -0.745 0.000 1.044 261 Q HN 0.345 nan 8.270 nan 0.000 0.513 262 G N 0.876 109.451 108.800 -0.376 0.000 2.192 262 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 262 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 262 G C 0.095 174.794 174.900 -0.334 0.000 0.999 262 G CA -0.463 44.430 45.100 -0.344 0.000 0.659 262 G HN 0.280 nan 8.290 nan 0.000 0.503 263 I N 1.742 122.116 120.570 -0.326 0.000 2.294 263 I HA 0.206 4.377 4.170 0.000 0.000 0.295 263 I C 1.506 177.463 176.117 -0.268 0.000 1.098 263 I CA -0.604 60.580 61.300 -0.193 0.000 1.277 263 I CB 1.048 39.007 38.000 -0.068 0.000 1.434 263 I HN -0.140 nan 8.210 nan 0.000 0.498 264 K N 4.578 124.769 120.400 -0.350 0.000 2.288 264 K HA -0.023 4.297 4.320 0.000 0.000 0.201 264 K C -0.276 176.029 176.600 -0.492 0.000 1.048 264 K CA 1.012 56.973 56.287 -0.543 0.000 0.956 264 K CB -0.076 32.012 32.500 -0.687 0.000 0.746 264 K HN 0.404 nan 8.250 nan 0.000 0.461 265 Y N -0.012 120.321 120.300 0.056 0.000 2.587 265 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 265 Y C -0.051 175.863 175.900 0.023 0.000 0.980 265 Y CA -0.742 57.375 58.100 0.028 0.000 1.272 265 Y CB 1.474 40.055 38.460 0.200 0.000 1.094 265 Y HN -0.287 nan 8.280 nan 0.000 0.503 266 S N 4.562 120.166 115.700 -0.160 0.000 2.647 266 S HA 0.792 5.262 4.470 0.000 0.000 0.300 266 S C -1.427 172.992 174.600 -0.303 0.000 1.129 266 S CA -0.424 57.783 58.200 0.012 0.000 1.029 266 S CB 0.142 63.413 63.200 0.119 0.000 1.007 266 S HN 0.360 nan 8.310 nan 0.000 0.484 267 F N 1.683 121.795 119.950 0.270 0.000 2.578 267 F HA 0.468 4.995 4.527 0.000 0.000 0.311 267 F C 0.416 176.326 175.800 0.184 0.000 1.094 267 F CA -0.628 57.481 58.000 0.182 0.000 0.923 267 F CB 2.457 41.556 39.000 0.165 0.000 1.230 267 F HN 0.278 nan 8.300 nan 0.000 0.450 268 T N 3.247 117.962 114.554 0.268 0.000 2.771 268 T HA 0.496 4.846 4.350 0.000 0.000 0.281 268 T C -0.900 173.889 174.700 0.147 0.000 0.982 268 T CA -0.334 61.885 62.100 0.198 0.000 0.978 268 T CB 0.202 69.075 68.868 0.008 0.000 0.930 268 T HN 0.141 nan 8.240 nan 0.000 0.447 269 F N 2.542 122.563 119.950 0.118 0.000 2.408 269 F HA 0.360 4.887 4.527 0.000 0.000 0.344 269 F C 0.973 176.852 175.800 0.132 0.000 1.112 269 F CA -0.940 57.129 58.000 0.116 0.000 1.096 269 F CB 1.071 40.096 39.000 0.041 0.000 1.129 269 F HN 0.334 nan 8.300 nan 0.000 0.486 270 E N 5.172 125.509 120.200 0.228 0.000 2.092 270 E HA 0.337 4.687 4.350 0.000 0.000 0.271 270 E C -0.137 176.556 176.600 0.155 0.000 0.919 270 E CA -0.256 56.237 56.400 0.156 0.000 0.760 270 E CB 1.583 31.277 29.700 -0.011 0.000 1.106 270 E HN 0.537 nan 8.360 nan 0.000 0.408 271 L N 1.560 122.918 121.223 0.226 0.000 2.600 271 L HA 0.399 4.739 4.340 0.000 0.000 0.221 271 L C 1.288 178.249 176.870 0.151 0.000 1.197 271 L CA -0.839 54.147 54.840 0.243 0.000 0.838 271 L CB 0.209 42.400 42.059 0.219 0.000 1.474 271 L HN 0.262 nan 8.230 nan 0.000 0.514 272 R N 0.347 120.948 120.500 0.168 0.000 2.811 272 R HA -0.005 4.335 4.340 0.000 0.000 0.265 272 R C -0.609 175.775 176.300 0.140 0.000 1.026 272 R CA -0.182 55.989 56.100 0.119 0.000 1.142 272 R CB 0.211 30.583 30.300 0.119 0.000 1.027 272 R HN 0.631 nan 8.270 nan 0.000 0.465 273 D N 0.551 120.988 120.400 0.063 0.000 2.443 273 D HA 0.107 4.747 4.640 0.000 0.000 0.249 273 D C 0.065 176.395 176.300 0.049 0.000 1.218 273 D CA -0.258 53.760 54.000 0.031 0.000 1.108 273 D CB 0.240 41.051 40.800 0.018 0.000 1.197 273 D HN 0.265 nan 8.370 nan 0.000 0.600 274 K N -1.573 118.828 120.400 0.001 0.000 2.414 274 K HA 0.456 4.776 4.320 0.000 0.000 0.204 274 K C 0.352 176.969 176.600 0.029 0.000 1.026 274 K CA 0.223 56.540 56.287 0.050 0.000 1.108 274 K CB 1.345 33.840 32.500 -0.007 0.000 0.855 274 K HN 0.612 nan 8.250 nan 0.000 0.517 275 G N 1.304 109.990 108.800 -0.190 0.000 2.485 275 G HA2 -0.214 3.747 3.960 0.000 0.000 0.181 275 G HA3 -0.214 3.747 3.960 0.000 0.000 0.181 275 G C 0.806 175.511 174.900 -0.325 0.000 0.999 275 G CA -0.012 44.907 45.100 -0.302 0.000 0.721 275 G HN 0.200 nan 8.290 nan 0.000 0.486 276 R N -0.449 119.878 120.500 -0.288 0.000 2.073 276 R HA 0.011 4.351 4.340 0.000 0.000 0.234 276 R C 1.934 177.903 176.300 -0.552 0.000 1.134 276 R CA 2.207 58.068 56.100 -0.398 0.000 0.952 276 R CB -0.206 29.843 30.300 -0.418 0.000 0.850 276 R HN 0.507 nan 8.270 nan 0.000 0.433 277 Y N -1.054 119.102 120.300 -0.239 0.000 2.498 277 Y HA 0.279 4.829 4.550 0.000 0.000 0.259 277 Y C 1.539 177.208 175.900 -0.385 0.000 1.086 277 Y CA 0.181 58.142 58.100 -0.233 0.000 1.287 277 Y CB 0.646 39.017 38.460 -0.148 0.000 1.146 277 Y HN 0.434 nan 8.280 nan 0.000 0.523 278 G N 1.228 109.684 108.800 -0.574 0.000 2.591 278 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 278 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 278 G C 0.623 175.129 174.900 -0.657 0.000 1.195 278 G CA 0.740 45.044 45.100 -1.327 0.000 0.989 278 G HN 0.201 nan 8.290 nan 0.000 0.551 279 F N 0.597 120.452 119.950 -0.158 0.000 2.365 279 F HA 0.217 4.744 4.527 0.000 0.000 0.300 279 F C 2.157 177.867 175.800 -0.151 0.000 1.090 279 F CA 0.757 58.746 58.000 -0.018 0.000 1.408 279 F CB -0.028 38.972 39.000 0.000 0.000 1.060 279 F HN 0.144 nan 8.300 nan 0.000 0.534 280 I N 1.812 122.377 120.570 -0.008 0.000 3.184 280 I HA 0.100 4.270 4.170 0.000 0.000 0.311 280 I C 0.003 176.107 176.117 -0.021 0.000 1.243 280 I CA -0.651 60.598 61.300 -0.084 0.000 1.393 280 I CB -1.427 36.529 38.000 -0.072 0.000 1.471 280 I HN -0.076 nan 8.210 nan 0.000 0.540 281 L N 5.109 126.345 121.223 0.022 0.000 2.513 281 L HA 0.270 4.611 4.340 0.000 0.000 0.272 281 L C -2.029 174.861 176.870 0.032 0.000 1.187 281 L CA -0.804 54.048 54.840 0.020 0.000 0.895 281 L CB 0.048 42.190 42.059 0.139 0.000 1.147 281 L HN 0.090 nan 8.230 nan 0.000 0.483 282 P HA 0.020 nan 4.420 nan 0.000 0.266 282 P C 0.042 177.321 177.300 -0.035 0.000 1.195 282 P CA 0.068 63.061 63.100 -0.178 0.000 0.768 282 P CB 0.458 31.919 31.700 -0.399 0.000 0.838 283 E N 0.927 121.110 120.200 -0.028 0.000 2.265 283 E HA -0.159 4.192 4.350 0.000 0.000 0.196 283 E C 1.569 178.088 176.600 -0.135 0.000 0.996 283 E CA 1.381 57.672 56.400 -0.181 0.000 0.832 283 E CB -0.168 29.425 29.700 -0.179 0.000 0.756 283 E HN 0.525 nan 8.360 nan 0.000 0.491 284 S N 0.287 115.926 115.700 -0.102 0.000 2.507 284 S HA -0.132 4.338 4.470 0.000 0.000 0.235 284 S C 1.649 176.188 174.600 -0.101 0.000 0.988 284 S CA 0.675 58.822 58.200 -0.089 0.000 0.944 284 S CB 0.049 63.199 63.200 -0.083 0.000 0.762 284 S HN 0.245 nan 8.310 nan 0.000 0.526 285 Q N -0.170 119.567 119.800 -0.106 0.000 2.282 285 Q HA 0.372 4.712 4.340 0.000 0.000 0.206 285 Q C 1.549 177.492 176.000 -0.095 0.000 0.878 285 Q CA -0.105 55.637 55.803 -0.102 0.000 0.944 285 Q CB -0.032 28.660 28.738 -0.077 0.000 1.100 285 Q HN 0.582 nan 8.270 nan 0.000 0.509 286 I N 1.108 121.619 120.570 -0.098 0.000 2.163 286 I HA -0.343 3.827 4.170 0.000 0.000 0.243 286 I C 2.726 178.682 176.117 -0.268 0.000 1.085 286 I CA 1.357 62.592 61.300 -0.109 0.000 1.347 286 I CB -0.301 37.629 38.000 -0.116 0.000 1.044 286 I HN 0.313 nan 8.210 nan 0.000 0.408 287 Q N 1.535 121.180 119.800 -0.259 0.000 2.030 287 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 287 Q C 2.271 178.033 176.000 -0.397 0.000 0.986 287 Q CA 2.472 58.016 55.803 -0.432 0.000 0.843 287 Q CB -0.174 28.547 28.738 -0.028 0.000 0.904 287 Q HN 0.534 nan 8.270 nan 0.000 0.420 288 A N 0.032 122.702 122.820 -0.250 0.000 1.930 288 A HA -0.112 4.208 4.320 0.000 0.000 0.217 288 A C 2.281 179.825 177.584 -0.068 0.000 1.175 288 A CA 1.832 53.725 52.037 -0.240 0.000 0.627 288 A CB -0.814 17.820 19.000 -0.611 0.000 0.815 288 A HN 0.525 nan 8.150 nan 0.000 0.443 289 T N -0.760 113.728 114.554 -0.111 0.000 2.708 289 T HA -0.179 4.171 4.350 0.000 0.000 0.266 289 T C 1.917 176.579 174.700 -0.063 0.000 1.037 289 T CA 1.658 63.745 62.100 -0.022 0.000 1.146 289 T CB -0.610 68.269 68.868 0.019 0.000 0.865 289 T HN 0.573 nan 8.240 nan 0.000 0.435 290 C N 1.403 120.557 119.300 -0.243 0.000 2.446 290 C HA 0.007 4.467 4.460 0.000 0.000 0.277 290 C C 2.772 177.648 174.990 -0.191 0.000 1.275 290 C CA 0.260 59.122 59.018 -0.260 0.000 1.727 290 C CB -0.942 26.196 27.740 -1.003 0.000 2.010 290 C HN 0.621 nan 8.230 nan 0.000 0.486 291 E N 1.039 121.087 120.200 -0.252 0.000 2.077 291 E HA -0.225 4.126 4.350 0.000 0.000 0.193 291 E C 2.201 178.863 176.600 0.105 0.000 0.989 291 E CA 1.526 57.967 56.400 0.068 0.000 0.800 291 E CB -0.298 29.515 29.700 0.188 0.000 0.746 291 E HN 0.805 nan 8.360 nan 0.000 0.452 292 E N 0.489 120.749 120.200 0.100 0.000 2.152 292 E HA -0.108 4.242 4.350 0.000 0.000 0.192 292 E C 1.804 178.392 176.600 -0.021 0.000 0.983 292 E CA 1.288 57.710 56.400 0.037 0.000 0.818 292 E CB -0.246 29.514 29.700 0.100 0.000 0.758 292 E HN -0.010 nan 8.360 nan 0.000 0.467 293 T N 1.270 115.801 114.554 -0.039 0.000 2.821 293 T HA -0.078 4.273 4.350 0.000 0.000 0.267 293 T C 1.836 176.529 174.700 -0.012 0.000 1.046 293 T CA 1.287 63.281 62.100 -0.177 0.000 1.139 293 T CB -0.084 68.465 68.868 -0.532 0.000 0.871 293 T HN 0.127 nan 8.240 nan 0.000 0.454 294 M N 0.948 120.704 119.600 0.259 0.000 2.106 294 M HA -0.029 4.451 4.480 0.000 0.000 0.259 294 M C 2.246 178.672 176.300 0.210 0.000 1.068 294 M CA 1.390 56.904 55.300 0.357 0.000 1.100 294 M CB -1.285 31.528 32.600 0.355 0.000 1.351 294 M HN 0.294 nan 8.290 nan 0.000 0.404 295 L N -0.703 120.592 121.223 0.121 0.000 2.083 295 L HA -0.174 4.166 4.340 0.000 0.000 0.209 295 L C 2.704 179.637 176.870 0.106 0.000 1.083 295 L CA 1.182 56.078 54.840 0.093 0.000 0.752 295 L CB -0.971 41.100 42.059 0.020 0.000 0.899 295 L HN 0.269 nan 8.230 nan 0.000 0.433 296 A N 0.285 123.133 122.820 0.048 0.000 1.898 296 A HA -0.152 4.168 4.320 0.000 0.000 0.216 296 A C 2.162 179.830 177.584 0.140 0.000 1.181 296 A CA 1.177 53.254 52.037 0.067 0.000 0.620 296 A CB -0.410 18.631 19.000 0.069 0.000 0.819 296 A HN 0.246 nan 8.150 nan 0.000 0.442 297 I N 0.071 120.685 120.570 0.072 0.000 2.226 297 I HA -0.216 3.954 4.170 0.000 0.000 0.245 297 I C 2.182 178.415 176.117 0.192 0.000 1.100 297 I CA 1.623 62.966 61.300 0.073 0.000 1.374 297 I CB -1.149 36.900 38.000 0.082 0.000 1.057 297 I HN 0.380 nan 8.210 nan 0.000 0.413 298 K N -0.339 120.222 120.400 0.268 0.000 2.148 298 K HA -0.208 4.112 4.320 0.000 0.000 0.204 298 K C 2.205 178.978 176.600 0.288 0.000 1.050 298 K CA 1.159 57.669 56.287 0.370 0.000 0.942 298 K CB -0.305 32.446 32.500 0.418 0.000 0.724 298 K HN 0.216 nan 8.250 nan 0.000 0.446 299 Y N 1.314 121.688 120.300 0.123 0.000 2.145 299 Y HA -0.253 4.298 4.550 0.000 0.000 0.286 299 Y C 2.025 177.964 175.900 0.066 0.000 1.145 299 Y CA 1.151 59.298 58.100 0.079 0.000 1.148 299 Y CB -0.083 38.380 38.460 0.006 0.000 0.981 299 Y HN -0.252 nan 8.280 nan 0.000 0.507 300 V N -0.655 119.368 119.914 0.183 0.000 2.343 300 V HA -0.312 3.808 4.120 0.000 0.000 0.247 300 V C 2.222 178.331 176.094 0.024 0.000 1.051 300 V CA 2.384 64.733 62.300 0.082 0.000 1.036 300 V CB -1.049 30.817 31.823 0.072 0.000 0.654 300 V HN 0.465 nan 8.190 nan 0.000 0.451 301 T N 0.215 114.757 114.554 -0.020 0.000 2.746 301 T HA -0.216 4.134 4.350 0.000 0.000 0.267 301 T C 1.856 176.359 174.700 -0.328 0.000 1.039 301 T CA 1.941 63.911 62.100 -0.217 0.000 1.142 301 T CB -0.448 68.164 68.868 -0.427 0.000 0.866 301 T HN 0.508 nan 8.240 nan 0.000 0.444 302 N N 0.228 118.813 118.700 -0.193 0.000 2.120 302 N HA -0.124 4.616 4.740 0.000 0.000 0.188 302 N C 1.588 177.092 175.510 -0.009 0.000 1.024 302 N CA 1.195 54.279 53.050 0.057 0.000 0.852 302 N CB -0.393 38.224 38.487 0.216 0.000 1.003 302 N HN 0.505 nan 8.380 nan 0.000 0.424 303 Y N 0.287 120.470 120.300 -0.195 0.000 2.114 303 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 303 Y C 2.125 177.949 175.900 -0.127 0.000 1.143 303 Y CA 1.634 59.632 58.100 -0.170 0.000 1.135 303 Y CB -0.416 37.884 38.460 -0.266 0.000 0.980 303 Y HN -0.063 nan 8.280 nan 0.000 0.499 304 V N 0.558 120.436 119.914 -0.060 0.000 2.407 304 V HA -0.334 3.786 4.120 0.000 0.000 0.248 304 V C 2.490 178.539 176.094 -0.074 0.000 1.055 304 V CA 1.896 64.097 62.300 -0.165 0.000 1.049 304 V CB -0.812 30.942 31.823 -0.115 0.000 0.662 304 V HN 0.492 nan 8.190 nan 0.000 0.455 305 L N 0.361 121.539 121.223 -0.074 0.000 2.042 305 L HA -0.160 4.180 4.340 0.000 0.000 0.210 305 L C 2.433 179.278 176.870 -0.042 0.000 1.076 305 L CA 1.953 56.769 54.840 -0.040 0.000 0.749 305 L CB -0.846 41.217 42.059 0.006 0.000 0.893 305 L HN 0.504 nan 8.230 nan 0.000 0.432 306 G N -2.377 106.381 108.800 -0.070 0.000 2.484 306 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 306 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 306 G C 0.733 175.443 174.900 -0.318 0.000 1.130 306 G CA 0.079 45.078 45.100 -0.169 0.000 0.784 306 G HN 0.494 nan 8.290 nan 0.000 0.543 307 H N 0.096 119.030 119.070 -0.227 0.000 2.328 307 H HA 0.410 4.966 4.556 0.000 0.000 0.230 307 H C -0.187 175.143 175.328 0.003 0.000 1.481 307 H CA -0.401 55.571 56.048 -0.126 0.000 1.306 307 H CB 0.359 30.019 29.762 -0.170 0.000 1.531 307 H HN 0.108 nan 8.280 nan 0.000 0.533 308 L N 0.000 121.256 121.223 0.054 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.881 54.840 0.068 0.000 0.813 308 L CB 0.000 42.077 42.059 0.029 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502