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 2pj4_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 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.908 174.900 0.013 0.000 0.946 6 G CA 0.000 45.111 45.100 0.018 0.000 0.502 7 H N 0.365 119.395 119.070 -0.066 0.000 2.815 7 H HA 0.548 5.103 4.556 -0.001 0.000 0.350 7 H C -0.676 174.566 175.328 -0.143 0.000 1.080 7 H CA 1.333 57.304 56.048 -0.129 0.000 1.433 7 H CB 1.217 30.896 29.762 -0.140 0.000 1.432 7 H HN 0.484 nan 8.280 nan 0.000 0.592 8 S N 3.500 118.742 115.700 -0.763 0.000 2.541 8 S HA 0.232 4.701 4.470 -0.001 0.000 0.280 8 S C -0.213 173.982 174.600 -0.676 0.000 1.112 8 S CA -0.685 57.218 58.200 -0.494 0.000 0.925 8 S CB 0.757 63.843 63.200 -0.190 0.000 1.067 8 S HN 0.603 nan 8.310 nan 0.000 0.479 9 Y N 1.463 121.660 120.300 -0.172 0.000 2.544 9 Y HA 0.307 4.857 4.550 -0.001 0.000 0.286 9 Y C 1.982 177.976 175.900 0.157 0.000 1.141 9 Y CA 0.272 58.372 58.100 0.000 0.000 1.299 9 Y CB 0.406 38.866 38.460 -0.000 0.000 1.030 9 Y HN 0.621 nan 8.280 nan 0.000 0.543 10 E N 0.285 120.594 120.200 0.181 0.000 2.558 10 E HA 0.116 4.465 4.350 -0.001 0.000 0.205 10 E C -0.154 176.398 176.600 -0.081 0.000 1.006 10 E CA 0.171 56.632 56.400 0.101 0.000 0.961 10 E CB 0.437 30.217 29.700 0.133 0.000 1.044 10 E HN 0.175 nan 8.360 nan 0.000 0.465 11 K N 0.038 120.351 120.400 -0.145 0.000 2.433 11 K HA 0.354 4.673 4.320 -0.001 0.000 0.252 11 K C -0.722 175.751 176.600 -0.210 0.000 1.015 11 K CA -0.935 55.231 56.287 -0.202 0.000 0.860 11 K CB 0.797 33.248 32.500 -0.081 0.000 1.359 11 K HN -0.117 nan 8.250 nan 0.000 0.452 12 Y N 0.983 121.363 120.300 0.133 0.000 2.336 12 Y HA 0.248 4.797 4.550 -0.001 0.000 0.335 12 Y C 0.562 176.618 175.900 0.259 0.000 1.046 12 Y CA -0.347 57.865 58.100 0.188 0.000 1.198 12 Y CB 0.568 39.186 38.460 0.263 0.000 1.182 12 Y HN 0.215 nan 8.280 nan 0.000 0.502 13 N N 3.328 122.198 118.700 0.283 0.000 2.400 13 N HA 0.123 4.862 4.740 -0.001 0.000 0.288 13 N C -0.569 174.854 175.510 -0.146 0.000 1.024 13 N CA -0.688 52.395 53.050 0.055 0.000 0.894 13 N CB 1.276 39.696 38.487 -0.112 0.000 1.173 13 N HN 0.697 nan 8.380 nan 0.000 0.487 14 N N 0.841 119.042 118.700 -0.831 0.000 2.326 14 N HA -0.069 4.670 4.740 -0.001 0.000 0.239 14 N C 1.141 176.386 175.510 -0.441 0.000 1.301 14 N CA -0.457 51.744 53.050 -1.414 0.000 0.909 14 N CB 0.976 38.476 38.487 -1.645 0.000 1.156 14 N HN 0.659 nan 8.380 nan 0.000 0.462 15 W N 0.847 121.920 121.300 -0.379 0.000 2.358 15 W HA -0.204 4.456 4.660 -0.001 0.000 0.303 15 W C 1.376 177.862 176.519 -0.054 0.000 1.208 15 W CA 1.851 59.160 57.345 -0.060 0.000 1.274 15 W CB 0.002 29.484 29.460 0.036 0.000 1.138 15 W HN 0.849 nan 8.180 nan 0.000 0.515 16 E N -0.207 119.816 120.200 -0.295 0.000 2.097 16 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 16 E C 1.888 178.281 176.600 -0.344 0.000 1.000 16 E CA 2.467 58.675 56.400 -0.321 0.000 0.804 16 E CB -0.338 29.271 29.700 -0.151 0.000 0.740 16 E HN 0.093 nan 8.360 nan 0.000 0.454 17 T N 0.887 115.273 114.554 -0.279 0.000 2.904 17 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 17 T C 1.884 176.498 174.700 -0.143 0.000 1.059 17 T CA 0.936 62.935 62.100 -0.169 0.000 1.137 17 T CB -0.053 68.742 68.868 -0.123 0.000 0.879 17 T HN 0.197 nan 8.240 nan 0.000 0.467 18 I N 0.958 121.373 120.570 -0.259 0.000 2.286 18 I HA -0.095 4.074 4.170 -0.001 0.000 0.245 18 I C 2.738 178.646 176.117 -0.349 0.000 1.104 18 I CA 1.191 62.361 61.300 -0.218 0.000 1.397 18 I CB -0.323 37.557 38.000 -0.198 0.000 1.072 18 I HN 0.319 nan 8.210 nan 0.000 0.417 19 E N 1.616 121.311 120.200 -0.841 0.000 2.051 19 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 19 E C 2.277 178.616 176.600 -0.435 0.000 0.991 19 E CA 1.405 57.335 56.400 -0.783 0.000 0.799 19 E CB -0.008 29.166 29.700 -0.877 0.000 0.748 19 E HN 0.454 nan 8.360 nan 0.000 0.449 20 A N 0.524 123.154 122.820 -0.318 0.000 1.972 20 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 20 A C 1.847 179.308 177.584 -0.205 0.000 1.169 20 A CA 1.279 53.182 52.037 -0.224 0.000 0.635 20 A CB -1.121 17.786 19.000 -0.155 0.000 0.810 20 A HN 0.704 nan 8.150 nan 0.000 0.446 21 W N 1.842 122.926 121.300 -0.360 0.000 2.363 21 W HA -0.222 4.437 4.660 -0.001 0.000 0.296 21 W C 2.402 178.719 176.519 -0.336 0.000 1.212 21 W CA 2.818 59.917 57.345 -0.409 0.000 1.260 21 W CB -0.440 28.669 29.460 -0.585 0.000 1.131 21 W HN 0.398 nan 8.180 nan 0.000 0.530 22 T N -1.251 113.062 114.554 -0.401 0.000 2.867 22 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 22 T C 1.831 176.179 174.700 -0.587 0.000 1.057 22 T CA 1.648 63.370 62.100 -0.630 0.000 1.136 22 T CB -0.549 68.096 68.868 -0.372 0.000 0.874 22 T HN 0.330 nan 8.240 nan 0.000 0.466 23 K N 0.226 120.338 120.400 -0.480 0.000 2.031 23 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 23 K C 2.668 179.067 176.600 -0.336 0.000 1.049 23 K CA 0.901 56.969 56.287 -0.365 0.000 0.939 23 K CB -0.062 32.263 32.500 -0.291 0.000 0.717 23 K HN 0.183 nan 8.250 nan 0.000 0.438 24 Q N 0.465 120.048 119.800 -0.362 0.000 2.079 24 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 24 Q C 2.171 177.958 176.000 -0.355 0.000 0.974 24 Q CA 1.148 56.770 55.803 -0.302 0.000 0.840 24 Q CB -0.517 28.071 28.738 -0.250 0.000 0.898 24 Q HN 0.242 nan 8.270 nan 0.000 0.430 25 V N 0.677 120.241 119.914 -0.584 0.000 2.626 25 V HA -0.195 3.924 4.120 -0.001 0.000 0.252 25 V C 1.797 177.663 176.094 -0.381 0.000 1.067 25 V CA 2.083 64.054 62.300 -0.547 0.000 1.081 25 V CB -0.342 30.908 31.823 -0.955 0.000 0.686 25 V HN 0.374 nan 8.190 nan 0.000 0.468 26 T N 0.161 114.487 114.554 -0.379 0.000 2.812 26 T HA -0.117 4.232 4.350 -0.001 0.000 0.264 26 T C 2.026 176.621 174.700 -0.175 0.000 1.042 26 T CA 1.756 63.708 62.100 -0.248 0.000 1.140 26 T CB -0.274 68.456 68.868 -0.230 0.000 0.870 26 T HN 0.788 nan 8.240 nan 0.000 0.445 27 S N 1.844 117.439 115.700 -0.175 0.000 2.402 27 S HA -0.040 4.429 4.470 -0.001 0.000 0.229 27 S C 1.727 176.264 174.600 -0.106 0.000 1.021 27 S CA 0.782 58.908 58.200 -0.124 0.000 0.974 27 S CB -0.374 62.755 63.200 -0.118 0.000 0.800 27 S HN 0.570 nan 8.310 nan 0.000 0.484 28 E N 1.340 121.466 120.200 -0.123 0.000 2.481 28 E HA 0.140 4.489 4.350 -0.001 0.000 0.195 28 E C 0.044 176.595 176.600 -0.082 0.000 1.047 28 E CA 0.157 56.502 56.400 -0.093 0.000 0.867 28 E CB -0.005 29.639 29.700 -0.093 0.000 0.858 28 E HN 0.515 nan 8.360 nan 0.000 0.513 29 N N 0.818 119.459 118.700 -0.099 0.000 2.610 29 N HA 0.079 4.819 4.740 -0.001 0.000 0.307 29 N C -2.180 173.281 175.510 -0.082 0.000 1.813 29 N CA -0.703 52.296 53.050 -0.085 0.000 0.901 29 N CB 1.141 39.568 38.487 -0.100 0.000 1.354 29 N HN 0.087 nan 8.380 nan 0.000 0.491 30 P HA -0.100 nan 4.420 nan 0.000 0.222 30 P C 0.735 178.004 177.300 -0.052 0.000 1.147 30 P CA 1.178 64.243 63.100 -0.058 0.000 0.790 30 P CB 0.238 31.910 31.700 -0.047 0.000 0.780 31 D N -1.157 119.211 120.400 -0.053 0.000 2.317 31 D HA -0.067 4.573 4.640 -0.001 0.000 0.211 31 D C 1.512 177.756 176.300 -0.094 0.000 0.966 31 D CA 0.547 54.513 54.000 -0.056 0.000 0.876 31 D CB -0.447 40.329 40.800 -0.039 0.000 0.927 31 D HN 0.144 nan 8.370 nan 0.000 0.519 32 L N -0.590 120.570 121.223 -0.105 0.000 2.902 32 L HA 0.411 4.750 4.340 -0.001 0.000 0.254 32 L C -0.036 176.779 176.870 -0.092 0.000 1.115 32 L CA 0.028 54.782 54.840 -0.143 0.000 0.947 32 L CB 0.876 42.823 42.059 -0.186 0.000 1.369 32 L HN -0.077 nan 8.230 nan 0.000 0.538 33 I N -0.904 119.620 120.570 -0.076 0.000 2.498 33 I HA 0.368 4.538 4.170 -0.001 0.000 0.290 33 I C -0.455 175.636 176.117 -0.044 0.000 1.032 33 I CA -0.279 60.985 61.300 -0.060 0.000 1.073 33 I CB 2.074 40.015 38.000 -0.098 0.000 1.251 33 I HN -0.182 nan 8.210 nan 0.000 0.426 34 S N 5.399 121.096 115.700 -0.006 0.000 2.503 34 S HA 0.565 5.034 4.470 -0.001 0.000 0.301 34 S C -0.630 173.995 174.600 0.041 0.000 1.087 34 S CA -0.741 57.471 58.200 0.020 0.000 1.042 34 S CB 2.284 65.520 63.200 0.060 0.000 1.043 34 S HN 0.514 nan 8.310 nan 0.000 0.489 35 R N 1.871 122.391 120.500 0.033 0.000 2.534 35 R HA 0.630 4.969 4.340 -0.001 0.000 0.301 35 R C -1.015 175.357 176.300 0.120 0.000 0.961 35 R CA -0.306 55.828 56.100 0.057 0.000 0.871 35 R CB 1.360 31.642 30.300 -0.030 0.000 1.170 35 R HN 0.868 nan 8.270 nan 0.000 0.446 36 T N -0.188 114.470 114.554 0.172 0.000 2.883 36 T HA 0.731 5.080 4.350 -0.001 0.000 0.296 36 T C -0.837 173.981 174.700 0.197 0.000 1.117 36 T CA -0.891 61.314 62.100 0.174 0.000 1.006 36 T CB 1.893 70.842 68.868 0.136 0.000 1.191 36 T HN 0.560 nan 8.240 nan 0.000 0.508 37 A N 1.469 124.346 122.820 0.096 0.000 2.271 37 A HA 0.663 4.983 4.320 -0.001 0.000 0.317 37 A C 0.995 178.556 177.584 -0.038 0.000 1.245 37 A CA -1.120 50.869 52.037 -0.079 0.000 0.857 37 A CB -0.245 18.634 19.000 -0.201 0.000 1.175 37 A HN 1.124 nan 8.150 nan 0.000 0.512 38 I N 0.266 120.804 120.570 -0.054 0.000 3.793 38 I HA 0.563 4.732 4.170 -0.001 0.000 0.315 38 I C 0.615 176.727 176.117 -0.009 0.000 1.275 38 I CA 0.352 61.649 61.300 -0.004 0.000 1.214 38 I CB -0.075 37.906 38.000 -0.032 0.000 1.018 38 I HN 0.695 nan 8.210 nan 0.000 0.439 39 G N 0.240 109.006 108.800 -0.057 0.000 2.341 39 G HA2 0.282 4.242 3.960 -0.001 0.000 0.293 39 G HA3 0.282 4.242 3.960 -0.001 0.000 0.293 39 G C -1.328 173.514 174.900 -0.096 0.000 1.298 39 G CA -0.081 44.984 45.100 -0.058 0.000 0.868 39 G HN 0.113 nan 8.290 nan 0.000 0.540 40 T N -0.721 113.783 114.554 -0.083 0.000 2.907 40 T HA 0.743 5.092 4.350 -0.001 0.000 0.292 40 T C 0.948 175.600 174.700 -0.079 0.000 1.043 40 T CA 0.777 62.821 62.100 -0.092 0.000 1.003 40 T CB 1.196 70.017 68.868 -0.079 0.000 1.084 40 T HN 1.580 nan 8.240 nan 0.000 0.483 41 T N 1.589 116.094 114.554 -0.082 0.000 2.732 41 T HA 0.276 4.626 4.350 -0.001 0.000 0.287 41 T C 1.211 175.915 174.700 0.008 0.000 0.993 41 T CA -0.465 61.610 62.100 -0.042 0.000 0.966 41 T CB 0.130 68.960 68.868 -0.063 0.000 1.047 41 T HN 0.550 nan 8.240 nan 0.000 0.527 42 F N 0.498 120.404 119.950 -0.073 0.000 2.120 42 F HA 0.011 4.537 4.527 -0.001 0.000 0.300 42 F C 1.808 177.579 175.800 -0.049 0.000 1.095 42 F CA 1.497 59.464 58.000 -0.054 0.000 1.249 42 F CB -0.373 38.602 39.000 -0.042 0.000 0.995 42 F HN 0.414 nan 8.300 nan 0.000 0.480 43 L N -0.474 120.776 121.223 0.045 0.000 2.591 43 L HA 0.244 4.584 4.340 -0.001 0.000 0.228 43 L C 1.560 178.382 176.870 -0.081 0.000 1.133 43 L CA 0.624 55.441 54.840 -0.039 0.000 0.880 43 L CB -0.783 41.314 42.059 0.063 0.000 1.033 43 L HN 0.450 nan 8.230 nan 0.000 0.450 44 G N -0.038 108.709 108.800 -0.089 0.000 2.131 44 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.223 44 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.223 44 G C -0.015 174.858 174.900 -0.044 0.000 0.990 44 G CA -0.457 44.597 45.100 -0.076 0.000 0.671 44 G HN 0.344 nan 8.290 nan 0.000 0.521 45 N N 0.995 119.661 118.700 -0.057 0.000 2.529 45 N HA 0.236 4.975 4.740 -0.001 0.000 0.278 45 N C -0.067 175.393 175.510 -0.084 0.000 1.146 45 N CA -0.396 52.628 53.050 -0.045 0.000 0.980 45 N CB 0.505 38.898 38.487 -0.156 0.000 1.124 45 N HN 0.175 nan 8.380 nan 0.000 0.458 46 N N 1.409 120.082 118.700 -0.045 0.000 2.483 46 N HA 0.131 4.870 4.740 -0.001 0.000 0.264 46 N C -0.043 175.262 175.510 -0.342 0.000 1.197 46 N CA 0.147 53.036 53.050 -0.268 0.000 0.927 46 N CB 0.796 38.988 38.487 -0.491 0.000 1.065 46 N HN 0.400 nan 8.380 nan 0.000 0.461 47 I N 3.780 124.158 120.570 -0.321 0.000 2.287 47 I HA 0.126 4.295 4.170 -0.001 0.000 0.290 47 I C -0.241 175.775 176.117 -0.167 0.000 1.069 47 I CA -0.509 60.685 61.300 -0.178 0.000 1.237 47 I CB -0.186 37.746 38.000 -0.113 0.000 1.418 47 I HN 0.264 nan 8.210 nan 0.000 0.481 48 Y N 5.968 126.379 120.300 0.185 0.000 2.304 48 Y HA 0.447 4.997 4.550 -0.001 0.000 0.327 48 Y C -0.049 175.904 175.900 0.088 0.000 1.209 48 Y CA -0.486 57.700 58.100 0.142 0.000 1.299 48 Y CB 1.067 39.636 38.460 0.182 0.000 1.249 48 Y HN 0.405 nan 8.280 nan 0.000 0.519 49 L N 4.050 125.396 121.223 0.205 0.000 2.381 49 L HA 0.540 4.880 4.340 -0.001 0.000 0.274 49 L C -1.604 175.345 176.870 0.132 0.000 0.988 49 L CA -0.431 54.462 54.840 0.088 0.000 0.824 49 L CB 1.063 43.061 42.059 -0.102 0.000 1.263 49 L HN 0.529 nan 8.230 nan 0.000 0.410 50 L N 4.811 126.110 121.223 0.127 0.000 2.289 50 L HA 0.493 4.833 4.340 -0.001 0.000 0.285 50 L C -0.066 176.905 176.870 0.168 0.000 1.049 50 L CA -0.498 54.408 54.840 0.111 0.000 0.804 50 L CB 1.292 43.395 42.059 0.074 0.000 1.195 50 L HN 0.593 nan 8.230 nan 0.000 0.428 51 K N 3.447 123.940 120.400 0.155 0.000 2.316 51 K HA 0.486 4.805 4.320 -0.001 0.000 0.267 51 K C -1.406 175.216 176.600 0.037 0.000 1.025 51 K CA -0.498 55.855 56.287 0.110 0.000 0.896 51 K CB 1.311 33.915 32.500 0.174 0.000 1.124 51 K HN 0.360 nan 8.250 nan 0.000 0.451 52 V N 3.077 123.027 119.914 0.059 0.000 2.357 52 V HA 0.765 4.885 4.120 -0.001 0.000 0.284 52 V C 0.207 176.357 176.094 0.094 0.000 1.018 52 V CA -0.485 61.876 62.300 0.101 0.000 0.841 52 V CB 1.082 33.038 31.823 0.221 0.000 0.991 52 V HN 0.983 nan 8.190 nan 0.000 0.437 53 G N 3.533 112.329 108.800 -0.007 0.000 2.376 53 G HA2 0.210 4.170 3.960 -0.001 0.000 0.302 53 G HA3 0.210 4.170 3.960 -0.001 0.000 0.302 53 G C -1.259 173.571 174.900 -0.117 0.000 1.586 53 G CA -1.009 44.062 45.100 -0.048 0.000 0.907 53 G HN 0.348 nan 8.290 nan 0.000 0.655 54 K N 1.664 121.966 120.400 -0.165 0.000 2.395 54 K HA 0.180 4.500 4.320 -0.001 0.000 0.283 54 K C -2.109 174.452 176.600 -0.064 0.000 1.068 54 K CA -0.911 55.292 56.287 -0.139 0.000 1.039 54 K CB 0.708 33.143 32.500 -0.108 0.000 0.924 54 K HN 0.178 nan 8.250 nan 0.000 0.468 55 P HA 0.023 nan 4.420 nan 0.000 0.265 55 P C -0.145 177.149 177.300 -0.011 0.000 1.187 55 P CA 0.114 63.201 63.100 -0.023 0.000 0.766 55 P CB 0.772 32.464 31.700 -0.014 0.000 0.820 56 G N 2.374 111.173 108.800 -0.002 0.000 2.576 56 G HA2 0.548 4.507 3.960 -0.001 0.000 0.290 56 G HA3 0.548 4.507 3.960 -0.001 0.000 0.290 56 G C -3.192 171.714 174.900 0.010 0.000 1.442 56 G CA -0.901 44.201 45.100 0.003 0.000 0.792 56 G HN 0.338 nan 8.290 nan 0.000 0.491 57 P HA 0.277 nan 4.420 nan 0.000 0.286 57 P C -0.244 177.065 177.300 0.014 0.000 1.269 57 P CA -0.284 62.824 63.100 0.014 0.000 0.787 57 P CB 0.825 32.532 31.700 0.011 0.000 0.920 58 N N 0.307 119.019 118.700 0.019 0.000 2.725 58 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 58 N C -0.406 175.114 175.510 0.017 0.000 1.103 58 N CA 0.916 53.977 53.050 0.019 0.000 0.707 58 N CB -1.148 37.347 38.487 0.014 0.000 1.043 58 N HN 0.601 nan 8.380 nan 0.000 0.553 59 K N 1.462 121.871 120.400 0.015 0.000 2.379 59 K HA 0.183 4.503 4.320 -0.001 0.000 0.284 59 K C -1.680 174.925 176.600 0.008 0.000 1.044 59 K CA -0.883 55.405 56.287 0.001 0.000 0.974 59 K CB 0.626 33.115 32.500 -0.017 0.000 0.962 59 K HN 0.080 nan 8.250 nan 0.000 0.474 60 P HA 0.099 nan 4.420 nan 0.000 0.273 60 P C -1.174 176.116 177.300 -0.017 0.000 1.250 60 P CA -0.404 62.704 63.100 0.013 0.000 0.793 60 P CB 0.846 32.551 31.700 0.008 0.000 1.011 61 A N 0.509 123.344 122.820 0.026 0.000 2.556 61 A HA 0.743 5.063 4.320 -0.001 0.000 0.294 61 A C -0.951 176.673 177.584 0.066 0.000 1.091 61 A CA -0.758 51.280 52.037 0.002 0.000 0.704 61 A CB 1.127 20.215 19.000 0.146 0.000 1.300 61 A HN 0.422 nan 8.150 nan 0.000 0.406 62 I N 0.732 121.301 120.570 -0.003 0.000 2.474 62 I HA 0.450 4.620 4.170 -0.001 0.000 0.294 62 I C -1.158 175.173 176.117 0.357 0.000 1.005 62 I CA -0.400 60.996 61.300 0.159 0.000 1.113 62 I CB 1.923 39.945 38.000 0.037 0.000 1.289 62 I HN 0.678 nan 8.210 nan 0.000 0.436 63 F N 7.282 127.430 119.950 0.330 0.000 2.458 63 F HA 0.678 5.205 4.527 -0.001 0.000 0.336 63 F C -0.550 175.380 175.800 0.217 0.000 1.114 63 F CA -0.557 57.681 58.000 0.396 0.000 0.987 63 F CB 1.488 40.802 39.000 0.524 0.000 1.130 63 F HN 0.367 nan 8.300 nan 0.000 0.458 64 M N 6.335 125.761 119.600 -0.290 0.000 2.326 64 M HA 0.330 4.810 4.480 -0.001 0.000 0.292 64 M C -2.176 173.964 176.300 -0.267 0.000 1.081 64 M CA -0.474 54.708 55.300 -0.196 0.000 0.919 64 M CB 1.748 34.219 32.600 -0.215 0.000 1.634 64 M HN 0.732 nan 8.290 nan 0.000 0.451 65 D N 3.118 123.516 120.400 -0.004 0.000 2.433 65 D HA 0.707 5.347 4.640 -0.001 0.000 0.236 65 D C -1.383 174.982 176.300 0.109 0.000 1.026 65 D CA -0.479 53.594 54.000 0.122 0.000 0.884 65 D CB 1.874 42.950 40.800 0.459 0.000 1.384 65 D HN 0.602 nan 8.370 nan 0.000 0.477 66 c N 0.002 118.648 118.600 0.077 0.000 2.779 66 c HA 0.910 5.480 4.570 -0.001 0.000 0.314 66 c C 1.086 175.094 174.090 -0.137 0.000 1.231 66 c CA 0.001 56.326 56.329 -0.007 0.000 1.652 66 c CB 0.865 43.376 42.510 0.003 0.000 2.198 66 c HN 1.151 nan 8.230 nan 0.000 0.483 67 G N 0.589 109.165 108.800 -0.373 0.000 2.198 67 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 67 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 67 G C 0.296 175.132 174.900 -0.106 0.000 1.042 67 G CA 0.362 45.086 45.100 -0.626 0.000 0.791 67 G HN 0.680 nan 8.290 nan 0.000 0.502 68 F N 0.332 120.130 119.950 -0.252 0.000 2.091 68 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 68 F C 1.897 177.591 175.800 -0.177 0.000 1.103 68 F CA 2.043 59.903 58.000 -0.234 0.000 1.228 68 F CB -0.029 38.722 39.000 -0.414 0.000 0.984 68 F HN 0.471 nan 8.300 nan 0.000 0.477 69 H N -2.001 117.212 119.070 0.238 0.000 2.466 69 H HA 0.460 5.015 4.556 -0.001 0.000 0.338 69 H C 0.898 176.411 175.328 0.308 0.000 1.091 69 H CA -0.277 55.907 56.048 0.227 0.000 1.207 69 H CB 1.624 31.497 29.762 0.185 0.000 1.466 69 H HN 0.060 nan 8.280 nan 0.000 0.493 70 A N 3.594 126.700 122.820 0.477 0.000 1.917 70 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 70 A C 2.142 180.112 177.584 0.644 0.000 1.182 70 A CA 1.777 54.182 52.037 0.614 0.000 0.633 70 A CB -0.329 19.059 19.000 0.648 0.000 0.819 70 A HN 0.873 nan 8.150 nan 0.000 0.448 71 R N -0.095 120.577 120.500 0.287 0.000 2.275 71 R HA 0.084 4.424 4.340 -0.001 0.000 0.199 71 R C -0.060 176.224 176.300 -0.027 0.000 0.989 71 R CA 0.777 56.871 56.100 -0.009 0.000 1.016 71 R CB -0.304 29.794 30.300 -0.337 0.000 0.918 71 R HN 0.480 nan 8.270 nan 0.000 0.473 72 E N 1.227 121.564 120.200 0.229 0.000 2.346 72 E HA -0.028 4.321 4.350 -0.001 0.000 0.317 72 E C -0.222 176.771 176.600 0.654 0.000 1.404 72 E CA -0.440 56.186 56.400 0.377 0.000 1.534 72 E CB -0.075 29.846 29.700 0.369 0.000 1.309 72 E HN 0.344 nan 8.360 nan 0.000 0.499 73 W N 0.285 121.706 121.300 0.201 0.000 2.364 73 W HA -0.169 4.490 4.660 -0.001 0.000 0.281 73 W C 1.777 178.492 176.519 0.327 0.000 1.219 73 W CA 0.162 57.558 57.345 0.085 0.000 1.220 73 W CB -0.492 28.670 29.460 -0.496 0.000 1.127 73 W HN 0.411 nan 8.180 nan 0.000 0.556 74 I N -0.054 120.860 120.570 0.573 0.000 2.614 74 I HA -0.212 3.957 4.170 -0.001 0.000 0.258 74 I C 2.574 178.994 176.117 0.506 0.000 1.189 74 I CA 1.623 63.273 61.300 0.583 0.000 1.462 74 I CB -0.837 37.431 38.000 0.448 0.000 1.092 74 I HN -0.129 nan 8.210 nan 0.000 0.442 75 S N -0.011 115.982 115.700 0.489 0.000 2.345 75 S HA -0.249 4.220 4.470 -0.001 0.000 0.220 75 S C 2.094 176.874 174.600 0.299 0.000 1.031 75 S CA 1.730 60.132 58.200 0.337 0.000 0.996 75 S CB -0.462 62.839 63.200 0.169 0.000 0.882 75 S HN 0.654 nan 8.310 nan 0.000 0.445 76 H N 1.435 120.633 119.070 0.214 0.000 2.352 76 H HA 0.148 4.703 4.556 -0.001 0.000 0.299 76 H C 2.453 177.868 175.328 0.146 0.000 1.097 76 H CA 1.419 57.523 56.048 0.093 0.000 1.311 76 H CB -0.875 28.820 29.762 -0.112 0.000 1.377 76 H HN 0.500 nan 8.280 nan 0.000 0.504 77 A N 0.603 123.677 122.820 0.423 0.000 1.940 77 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 77 A C 2.186 179.978 177.584 0.345 0.000 1.176 77 A CA 1.653 53.904 52.037 0.356 0.000 0.631 77 A CB -0.990 18.272 19.000 0.437 0.000 0.814 77 A HN 0.432 nan 8.150 nan 0.000 0.446 78 F N 0.110 120.207 119.950 0.246 0.000 2.146 78 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 78 F C 2.456 178.416 175.800 0.267 0.000 1.096 78 F CA 1.206 59.348 58.000 0.237 0.000 1.275 78 F CB -0.767 38.327 39.000 0.157 0.000 1.008 78 F HN 0.293 nan 8.300 nan 0.000 0.480 79 c N 0.580 119.190 118.600 0.017 0.000 2.413 79 c HA -0.224 4.346 4.570 -0.001 0.000 0.276 79 c C 2.775 176.880 174.090 0.024 0.000 1.248 79 c CA 1.562 57.856 56.329 -0.058 0.000 1.742 79 c CB -1.227 41.310 42.510 0.044 0.000 2.017 79 c HN 0.564 nan 8.230 nan 0.000 0.481 80 Q N -1.266 118.521 119.800 -0.022 0.000 2.084 80 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 80 Q C 2.264 178.402 176.000 0.231 0.000 0.978 80 Q CA 1.595 57.301 55.803 -0.161 0.000 0.844 80 Q CB -0.316 28.107 28.738 -0.526 0.000 0.898 80 Q HN 0.839 nan 8.270 nan 0.000 0.426 81 W N 0.683 122.015 121.300 0.052 0.000 2.358 81 W HA -0.234 4.426 4.660 -0.001 0.000 0.303 81 W C 1.812 178.246 176.519 -0.143 0.000 1.208 81 W CA 1.185 58.530 57.345 0.001 0.000 1.274 81 W CB -0.416 29.049 29.460 0.009 0.000 1.138 81 W HN 0.161 nan 8.180 nan 0.000 0.515 82 F N 1.133 120.971 119.950 -0.187 0.000 2.069 82 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 82 F C 2.229 177.933 175.800 -0.161 0.000 1.113 82 F CA 2.699 60.527 58.000 -0.287 0.000 1.214 82 F CB -0.878 37.797 39.000 -0.542 0.000 0.978 82 F HN -0.312 nan 8.300 nan 0.000 0.474 83 V N 1.147 121.143 119.914 0.136 0.000 2.407 83 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 83 V C 2.585 178.642 176.094 -0.061 0.000 1.055 83 V CA 2.260 64.632 62.300 0.120 0.000 1.049 83 V CB -0.855 31.207 31.823 0.398 0.000 0.662 83 V HN 0.361 nan 8.190 nan 0.000 0.455 84 R N -0.178 120.266 120.500 -0.093 0.000 2.075 84 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 84 R C 2.361 178.444 176.300 -0.361 0.000 1.126 84 R CA 1.391 57.329 56.100 -0.271 0.000 0.963 84 R CB -0.170 29.730 30.300 -0.666 0.000 0.858 84 R HN 0.466 nan 8.270 nan 0.000 0.435 85 E N 0.331 120.257 120.200 -0.456 0.000 2.085 85 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 85 E C 1.826 178.249 176.600 -0.296 0.000 0.994 85 E CA 1.359 57.536 56.400 -0.371 0.000 0.801 85 E CB -0.134 29.376 29.700 -0.317 0.000 0.743 85 E HN 0.462 nan 8.360 nan 0.000 0.453 86 A N 0.983 123.555 122.820 -0.413 0.000 1.877 86 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 86 A C 2.476 180.001 177.584 -0.099 0.000 1.186 86 A CA 2.001 53.859 52.037 -0.299 0.000 0.620 86 A CB -0.698 18.043 19.000 -0.431 0.000 0.822 86 A HN 0.226 nan 8.150 nan 0.000 0.443 87 V N -2.795 117.055 119.914 -0.107 0.000 3.129 87 V HA 0.067 4.187 4.120 -0.001 0.000 0.259 87 V C 1.968 178.073 176.094 0.019 0.000 1.116 87 V CA 1.329 63.610 62.300 -0.032 0.000 1.127 87 V CB -0.574 31.213 31.823 -0.060 0.000 0.742 87 V HN 0.421 nan 8.190 nan 0.000 0.474 88 L N 1.335 122.535 121.223 -0.039 0.000 2.307 88 L HA 0.044 4.383 4.340 -0.001 0.000 0.211 88 L C 2.587 179.495 176.870 0.062 0.000 1.099 88 L CA 1.544 56.373 54.840 -0.018 0.000 0.816 88 L CB -0.375 41.611 42.059 -0.122 0.000 0.952 88 L HN 0.610 nan 8.230 nan 0.000 0.455 89 T N -4.628 109.959 114.554 0.055 0.000 3.040 89 T HA -0.041 4.309 4.350 -0.001 0.000 0.250 89 T C 0.542 175.324 174.700 0.135 0.000 1.058 89 T CA -0.280 61.882 62.100 0.103 0.000 0.988 89 T CB -0.330 68.550 68.868 0.020 0.000 0.993 89 T HN 0.058 nan 8.240 nan 0.000 0.519 90 Y N 2.673 122.980 120.300 0.012 0.000 2.632 90 Y HA 0.381 4.930 4.550 -0.001 0.000 0.329 90 Y C 1.433 177.250 175.900 -0.138 0.000 1.174 90 Y CA 0.649 58.722 58.100 -0.044 0.000 1.469 90 Y CB -0.197 38.239 38.460 -0.040 0.000 1.242 90 Y HN 0.425 nan 8.280 nan 0.000 0.540 91 G N 3.746 111.982 108.800 -0.940 0.000 2.175 91 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.244 91 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.244 91 G C 0.271 174.620 174.900 -0.917 0.000 0.982 91 G CA 0.643 45.141 45.100 -1.003 0.000 0.641 91 G HN 0.723 nan 8.290 nan 0.000 0.527 92 Y N -0.667 119.502 120.300 -0.219 0.000 2.784 92 Y HA 0.414 4.964 4.550 -0.001 0.000 0.267 92 Y C 1.169 176.994 175.900 -0.124 0.000 1.117 92 Y CA 0.132 58.147 58.100 -0.142 0.000 1.231 92 Y CB 0.519 38.918 38.460 -0.101 0.000 1.441 92 Y HN 0.154 nan 8.280 nan 0.000 0.469 93 E N 1.868 122.090 120.200 0.037 0.000 2.089 93 E HA 0.090 4.439 4.350 -0.001 0.000 0.284 93 E C 0.826 177.356 176.600 -0.116 0.000 1.023 93 E CA 0.243 56.635 56.400 -0.013 0.000 0.819 93 E CB 1.520 31.226 29.700 0.011 0.000 1.076 93 E HN 0.357 nan 8.360 nan 0.000 0.396 94 S N 4.733 120.331 115.700 -0.169 0.000 2.428 94 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 94 S C 1.342 175.673 174.600 -0.449 0.000 1.014 94 S CA 0.752 58.767 58.200 -0.310 0.000 0.957 94 S CB -0.227 62.764 63.200 -0.349 0.000 0.784 94 S HN 0.607 nan 8.310 nan 0.000 0.499 95 H N 0.282 119.168 119.070 -0.307 0.000 2.343 95 H HA 0.123 4.679 4.556 -0.001 0.000 0.303 95 H C 2.118 176.791 175.328 -1.092 0.000 1.068 95 H CA 1.688 57.369 56.048 -0.612 0.000 1.359 95 H CB -0.431 29.029 29.762 -0.504 0.000 1.402 95 H HN 0.491 nan 8.280 nan 0.000 0.515 96 M N 1.080 120.357 119.600 -0.538 0.000 2.213 96 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 96 M C 1.907 178.200 176.300 -0.012 0.000 1.062 96 M CA 1.379 56.523 55.300 -0.260 0.000 1.105 96 M CB -0.462 32.124 32.600 -0.022 0.000 1.385 96 M HN 0.013 nan 8.290 nan 0.000 0.417 97 T N 0.087 114.596 114.554 -0.075 0.000 2.708 97 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 97 T C 1.681 176.436 174.700 0.092 0.000 1.037 97 T CA 1.764 63.876 62.100 0.020 0.000 1.146 97 T CB -0.357 68.353 68.868 -0.262 0.000 0.865 97 T HN 0.611 nan 8.240 nan 0.000 0.435 98 E N 0.418 120.587 120.200 -0.053 0.000 2.085 98 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 98 E C 1.903 178.650 176.600 0.247 0.000 0.994 98 E CA 1.076 57.502 56.400 0.045 0.000 0.801 98 E CB -0.275 29.414 29.700 -0.019 0.000 0.743 98 E HN 0.636 nan 8.360 nan 0.000 0.453 99 F N -0.041 119.993 119.950 0.140 0.000 2.046 99 F HA -0.244 4.283 4.527 -0.001 0.000 0.297 99 F C 2.371 178.248 175.800 0.129 0.000 1.123 99 F CA 0.060 58.157 58.000 0.161 0.000 1.199 99 F CB -0.169 39.017 39.000 0.310 0.000 0.972 99 F HN 0.158 nan 8.300 nan 0.000 0.474 100 L N 0.423 121.882 121.223 0.394 0.000 2.201 100 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 100 L C 1.858 178.787 176.870 0.098 0.000 1.105 100 L CA 1.382 56.353 54.840 0.217 0.000 0.775 100 L CB -1.200 40.926 42.059 0.112 0.000 0.913 100 L HN 0.032 nan 8.230 nan 0.000 0.440 101 N N -0.484 118.316 118.700 0.166 0.000 2.216 101 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 101 N C 1.674 177.223 175.510 0.066 0.000 1.017 101 N CA 1.050 54.169 53.050 0.114 0.000 0.861 101 N CB 0.039 38.611 38.487 0.142 0.000 0.986 101 N HN 0.366 nan 8.380 nan 0.000 0.428 102 K N -0.380 120.068 120.400 0.079 0.000 2.308 102 K HA 0.133 4.453 4.320 -0.001 0.000 0.197 102 K C 0.122 176.720 176.600 -0.003 0.000 1.049 102 K CA 0.352 56.665 56.287 0.043 0.000 0.991 102 K CB 0.349 32.887 32.500 0.064 0.000 0.836 102 K HN 0.092 nan 8.250 nan 0.000 0.500 103 L N -2.427 118.774 121.223 -0.036 0.000 2.322 103 L HA 0.598 4.937 4.340 -0.001 0.000 0.252 103 L C -1.283 175.472 176.870 -0.192 0.000 1.055 103 L CA -1.066 53.696 54.840 -0.131 0.000 0.849 103 L CB 0.997 42.927 42.059 -0.215 0.000 1.446 103 L HN -0.290 nan 8.230 nan 0.000 0.416 104 D N 0.085 120.322 120.400 -0.272 0.000 2.342 104 D HA 0.502 5.141 4.640 -0.001 0.000 0.243 104 D C -1.386 174.644 176.300 -0.450 0.000 1.019 104 D CA 0.220 54.038 54.000 -0.304 0.000 0.864 104 D CB 2.027 42.620 40.800 -0.345 0.000 1.315 104 D HN 0.381 nan 8.370 nan 0.000 0.468 105 F N 1.325 121.214 119.950 -0.102 0.000 2.385 105 F HA 0.272 4.799 4.527 -0.001 0.000 0.360 105 F C 0.139 175.853 175.800 -0.143 0.000 1.122 105 F CA -0.795 57.173 58.000 -0.053 0.000 1.090 105 F CB 0.773 39.840 39.000 0.113 0.000 1.150 105 F HN 0.171 nan 8.300 nan 0.000 0.472 106 Y N 3.048 123.454 120.300 0.177 0.000 2.404 106 Y HA 0.445 4.995 4.550 -0.001 0.000 0.344 106 Y C -0.158 175.587 175.900 -0.259 0.000 0.995 106 Y CA -0.789 57.316 58.100 0.007 0.000 1.201 106 Y CB 0.923 39.464 38.460 0.136 0.000 1.151 106 Y HN 0.172 nan 8.280 nan 0.000 0.517 107 V N 6.367 126.274 119.914 -0.011 0.000 2.357 107 V HA 0.217 4.336 4.120 -0.001 0.000 0.284 107 V C -0.302 175.740 176.094 -0.086 0.000 1.018 107 V CA -0.887 61.347 62.300 -0.109 0.000 0.841 107 V CB 1.666 33.504 31.823 0.025 0.000 0.991 107 V HN 0.638 nan 8.190 nan 0.000 0.437 108 L N 8.602 129.721 121.223 -0.173 0.000 2.287 108 L HA 0.402 4.742 4.340 -0.001 0.000 0.280 108 L C -1.147 175.771 176.870 0.080 0.000 1.055 108 L CA -1.785 53.052 54.840 -0.005 0.000 0.863 108 L CB 2.029 44.117 42.059 0.049 0.000 1.245 108 L HN 0.449 nan 8.230 nan 0.000 0.432 109 P HA -0.088 nan 4.420 nan 0.000 0.217 109 P C 0.013 177.399 177.300 0.143 0.000 1.150 109 P CA 0.915 64.125 63.100 0.183 0.000 0.832 109 P CB 0.417 32.306 31.700 0.314 0.000 0.787 110 V N 0.992 121.024 119.914 0.197 0.000 2.567 110 V HA 0.157 4.276 4.120 -0.001 0.000 0.298 110 V C 1.189 177.292 176.094 0.014 0.000 1.047 110 V CA -0.488 61.862 62.300 0.083 0.000 0.880 110 V CB 2.229 34.157 31.823 0.175 0.000 1.009 110 V HN -0.054 nan 8.190 nan 0.000 0.429 111 L N 2.912 124.113 121.223 -0.037 0.000 2.071 111 L HA 0.227 4.567 4.340 -0.001 0.000 0.201 111 L C 1.328 178.114 176.870 -0.140 0.000 1.076 111 L CA 1.307 56.089 54.840 -0.097 0.000 0.755 111 L CB 0.122 42.057 42.059 -0.206 0.000 0.915 111 L HN 0.828 nan 8.230 nan 0.000 0.445 112 N N 1.220 119.857 118.700 -0.105 0.000 3.050 112 N HA 0.051 4.790 4.740 -0.001 0.000 0.289 112 N C 1.049 176.574 175.510 0.026 0.000 1.209 112 N CA 0.155 53.190 53.050 -0.027 0.000 1.154 112 N CB -0.164 38.362 38.487 0.064 0.000 1.444 112 N HN 0.310 nan 8.380 nan 0.000 0.529 113 I N 0.021 120.506 120.570 -0.141 0.000 2.252 113 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 113 I C 1.165 177.211 176.117 -0.119 0.000 1.102 113 I CA 0.848 61.961 61.300 -0.312 0.000 1.385 113 I CB 0.063 37.581 38.000 -0.805 0.000 1.064 113 I HN 0.259 nan 8.210 nan 0.000 0.414 114 D N 1.030 121.396 120.400 -0.057 0.000 2.117 114 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 114 D C 2.210 178.586 176.300 0.127 0.000 0.982 114 D CA 1.544 55.558 54.000 0.022 0.000 0.828 114 D CB -0.672 40.153 40.800 0.041 0.000 0.967 114 D HN 0.364 nan 8.370 nan 0.000 0.464 115 G N -0.172 108.754 108.800 0.210 0.000 2.440 115 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.218 115 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.218 115 G C 1.604 176.792 174.900 0.479 0.000 1.154 115 G CA 0.689 46.025 45.100 0.394 0.000 0.767 115 G HN 0.265 nan 8.290 nan 0.000 0.552 116 Y N 1.311 121.790 120.300 0.299 0.000 2.165 116 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 116 Y C 2.578 178.678 175.900 0.333 0.000 1.155 116 Y CA 1.161 59.458 58.100 0.328 0.000 1.164 116 Y CB -0.191 38.407 38.460 0.230 0.000 0.978 116 Y HN 0.194 nan 8.280 nan 0.000 0.513 117 I N -1.244 119.449 120.570 0.205 0.000 2.361 117 I HA -0.327 3.842 4.170 -0.001 0.000 0.251 117 I C 1.968 178.193 176.117 0.180 0.000 1.133 117 I CA 1.415 62.781 61.300 0.110 0.000 1.413 117 I CB -0.493 37.567 38.000 0.099 0.000 1.073 117 I HN 0.235 nan 8.210 nan 0.000 0.424 118 Y N 1.866 122.203 120.300 0.062 0.000 2.242 118 Y HA -0.258 4.292 4.550 -0.001 0.000 0.291 118 Y C 2.877 178.835 175.900 0.096 0.000 1.137 118 Y CA 1.947 60.039 58.100 -0.012 0.000 1.181 118 Y CB -0.415 37.899 38.460 -0.244 0.000 0.989 118 Y HN 0.265 nan 8.280 nan 0.000 0.527 119 T N -3.840 110.891 114.554 0.295 0.000 3.035 119 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 119 T C 1.479 176.330 174.700 0.252 0.000 1.109 119 T CA 1.074 63.345 62.100 0.285 0.000 1.119 119 T CB -0.673 68.489 68.868 0.490 0.000 0.900 119 T HN 0.452 nan 8.240 nan 0.000 0.503 120 W N 2.116 123.436 121.300 0.033 0.000 2.576 120 W HA 0.163 4.823 4.660 -0.001 0.000 0.275 120 W C 2.751 179.252 176.519 -0.030 0.000 1.241 120 W CA 1.111 58.463 57.345 0.012 0.000 1.328 120 W CB -0.001 29.358 29.460 -0.168 0.000 1.092 120 W HN 0.469 nan 8.180 nan 0.000 0.586 121 T N -4.256 110.363 114.554 0.107 0.000 3.000 121 T HA 0.241 4.590 4.350 -0.001 0.000 0.248 121 T C 1.541 176.151 174.700 -0.150 0.000 1.034 121 T CA 0.637 62.739 62.100 0.003 0.000 1.060 121 T CB 0.306 69.179 68.868 0.009 0.000 0.983 121 T HN -0.204 nan 8.240 nan 0.000 0.482 122 K N 0.462 120.646 120.400 -0.359 0.000 2.606 122 K HA 0.385 4.705 4.320 -0.001 0.000 0.199 122 K C -0.201 176.156 176.600 -0.406 0.000 1.403 122 K CA 0.061 56.041 56.287 -0.511 0.000 1.011 122 K CB 0.706 32.594 32.500 -1.019 0.000 1.623 122 K HN 0.182 nan 8.250 nan 0.000 0.512 123 N N 0.587 119.019 118.700 -0.446 0.000 2.609 123 N HA 0.126 4.865 4.740 -0.001 0.000 0.268 123 N C -0.105 175.439 175.510 0.055 0.000 1.106 123 N CA -0.102 52.898 53.050 -0.083 0.000 0.823 123 N CB 1.260 39.842 38.487 0.159 0.000 1.263 123 N HN -0.100 nan 8.380 nan 0.000 0.533 124 R N 2.958 123.443 120.500 -0.026 0.000 2.200 124 R HA 0.106 4.445 4.340 -0.001 0.000 0.234 124 R C 0.838 177.101 176.300 -0.062 0.000 1.127 124 R CA 1.580 57.615 56.100 -0.107 0.000 0.989 124 R CB -0.001 30.144 30.300 -0.258 0.000 0.869 124 R HN 0.525 nan 8.270 nan 0.000 0.459 125 M N -0.290 119.340 119.600 0.051 0.000 2.493 125 M HA 0.085 4.565 4.480 -0.001 0.000 0.244 125 M C -0.426 175.960 176.300 0.143 0.000 1.182 125 M CA -0.372 54.969 55.300 0.068 0.000 0.981 125 M CB -0.632 32.019 32.600 0.086 0.000 1.551 125 M HN 0.199 nan 8.290 nan 0.000 0.476 126 W N 1.482 122.836 121.300 0.090 0.000 2.170 126 W HA 0.049 4.709 4.660 -0.001 0.000 0.336 126 W C 0.946 177.530 176.519 0.108 0.000 1.283 126 W CA 0.509 57.950 57.345 0.159 0.000 1.224 126 W CB 0.888 30.556 29.460 0.346 0.000 1.132 126 W HN 0.313 nan 8.180 nan 0.000 0.571 127 R N 2.378 122.467 120.500 -0.684 0.000 2.302 127 R HA 0.097 4.436 4.340 -0.001 0.000 0.187 127 R C 0.657 176.843 176.300 -0.189 0.000 0.904 127 R CA 0.118 56.014 56.100 -0.341 0.000 1.105 127 R CB 0.191 30.257 30.300 -0.389 0.000 1.239 127 R HN 0.317 nan 8.270 nan 0.000 0.620 128 K N 0.824 120.896 120.400 -0.547 0.000 2.386 128 K HA 0.101 4.421 4.320 -0.001 0.000 0.249 128 K C 0.443 177.243 176.600 0.335 0.000 1.055 128 K CA 0.281 56.541 56.287 -0.045 0.000 0.930 128 K CB 0.327 32.757 32.500 -0.116 0.000 1.230 128 K HN 0.183 nan 8.250 nan 0.000 0.507 129 T N -1.101 113.611 114.554 0.264 0.000 2.753 129 T HA 0.181 4.531 4.350 -0.001 0.000 0.309 129 T C 0.779 175.620 174.700 0.234 0.000 1.043 129 T CA -0.485 61.743 62.100 0.214 0.000 0.964 129 T CB 0.517 69.417 68.868 0.054 0.000 1.206 129 T HN 0.343 nan 8.240 nan 0.000 0.528 130 R N 0.366 120.860 120.500 -0.009 0.000 2.613 130 R HA 0.252 4.592 4.340 -0.001 0.000 0.361 130 R C 0.595 176.585 176.300 -0.516 0.000 1.072 130 R CA -0.207 55.772 56.100 -0.201 0.000 1.089 130 R CB -0.201 29.968 30.300 -0.219 0.000 1.343 130 R HN 0.844 nan 8.270 nan 0.000 0.571 131 S N 0.709 115.951 115.700 -0.763 0.000 2.572 131 S HA 0.127 4.596 4.470 -0.001 0.000 0.279 131 S C 0.734 174.851 174.600 -0.805 0.000 1.341 131 S CA -0.447 56.765 58.200 -1.646 0.000 1.043 131 S CB 1.016 63.644 63.200 -0.953 0.000 0.887 131 S HN 0.275 nan 8.310 nan 0.000 0.516 132 T N 1.020 115.164 114.554 -0.685 0.000 2.868 132 T HA 0.390 4.739 4.350 -0.001 0.000 0.292 132 T C -0.388 174.260 174.700 -0.087 0.000 1.028 132 T CA -0.904 61.082 62.100 -0.189 0.000 1.059 132 T CB 0.087 68.964 68.868 0.015 0.000 0.991 132 T HN 0.707 nan 8.240 nan 0.000 0.531 133 N N 0.452 119.125 118.700 -0.045 0.000 2.284 133 N HA 0.522 5.261 4.740 -0.001 0.000 0.300 133 N C -0.606 174.900 175.510 -0.007 0.000 1.047 133 N CA -0.639 52.403 53.050 -0.014 0.000 0.821 133 N CB 2.081 40.527 38.487 -0.068 0.000 1.337 133 N HN 0.980 nan 8.380 nan 0.000 0.482 134 A N 0.191 123.021 122.820 0.017 0.000 2.477 134 A HA 0.502 4.821 4.320 -0.001 0.000 0.246 134 A C 1.285 178.870 177.584 0.000 0.000 1.078 134 A CA 0.720 52.767 52.037 0.016 0.000 0.770 134 A CB -0.453 18.565 19.000 0.029 0.000 1.011 134 A HN 0.994 nan 8.150 nan 0.000 0.494 135 G N 0.574 109.374 108.800 -0.000 0.000 2.153 135 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.252 135 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.252 135 G C 0.372 175.261 174.900 -0.017 0.000 0.994 135 G CA 1.078 46.175 45.100 -0.005 0.000 0.698 135 G HN 1.986 nan 8.290 nan 0.000 0.521 136 T N -2.138 112.401 114.554 -0.024 0.000 2.821 136 T HA 0.606 4.955 4.350 -0.001 0.000 0.306 136 T C 1.260 175.943 174.700 -0.029 0.000 1.313 136 T CA 1.103 63.182 62.100 -0.035 0.000 1.012 136 T CB 1.099 69.928 68.868 -0.066 0.000 1.298 136 T HN 0.831 nan 8.240 nan 0.000 0.502 137 T N -0.665 113.874 114.554 -0.024 0.000 3.060 137 T HA 0.233 4.582 4.350 -0.001 0.000 0.249 137 T C 0.967 175.656 174.700 -0.019 0.000 1.079 137 T CA -0.062 62.028 62.100 -0.017 0.000 1.013 137 T CB -0.702 68.162 68.868 -0.005 0.000 0.975 137 T HN 0.551 nan 8.240 nan 0.000 0.518 138 c N 2.928 121.509 118.600 -0.031 0.000 2.637 138 c HA 0.481 5.051 4.570 -0.001 0.000 0.418 138 c C 0.486 174.563 174.090 -0.022 0.000 1.319 138 c CA -1.028 55.290 56.329 -0.019 0.000 1.949 138 c CB -0.917 41.558 42.510 -0.059 0.000 2.639 138 c HN 0.478 nan 8.230 nan 0.000 0.594 139 I N 2.991 123.595 120.570 0.056 0.000 2.441 139 I HA 0.667 4.836 4.170 -0.001 0.000 0.295 139 I C 0.599 176.840 176.117 0.207 0.000 0.994 139 I CA 0.637 61.963 61.300 0.043 0.000 1.144 139 I CB 0.602 38.550 38.000 -0.087 0.000 1.314 139 I HN 1.012 nan 8.210 nan 0.000 0.445 140 G N 4.192 113.055 108.800 0.106 0.000 2.697 140 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.686 140 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.686 140 G C -0.726 174.309 174.900 0.226 0.000 1.179 140 G CA -0.986 44.230 45.100 0.194 0.000 0.765 140 G HN 0.625 nan 8.290 nan 0.000 0.649 141 T N 1.624 116.294 114.554 0.193 0.000 2.829 141 T HA 0.489 4.839 4.350 -0.001 0.000 0.280 141 T C -0.229 174.545 174.700 0.124 0.000 0.999 141 T CA -0.404 61.817 62.100 0.202 0.000 0.983 141 T CB 1.778 70.681 68.868 0.059 0.000 0.968 141 T HN 0.739 nan 8.240 nan 0.000 0.446 142 D N 4.316 124.790 120.400 0.124 0.000 2.389 142 D HA 0.055 4.694 4.640 -0.001 0.000 0.263 142 D C -1.074 175.355 176.300 0.214 0.000 1.255 142 D CA -1.867 52.245 54.000 0.187 0.000 0.914 142 D CB 1.219 42.120 40.800 0.169 0.000 1.116 142 D HN 0.138 nan 8.370 nan 0.000 0.502 143 P HA -0.122 nan 4.420 nan 0.000 0.221 143 P C 0.791 178.374 177.300 0.472 0.000 1.150 143 P CA 0.779 63.979 63.100 0.166 0.000 0.800 143 P CB 0.227 31.899 31.700 -0.048 0.000 0.787 144 N N -0.214 118.859 118.700 0.622 0.000 2.362 144 N HA 0.038 4.777 4.740 -0.001 0.000 0.204 144 N C 0.801 176.586 175.510 0.458 0.000 1.166 144 N CA -0.161 53.285 53.050 0.661 0.000 0.831 144 N CB 0.116 38.907 38.487 0.506 0.000 1.008 144 N HN -0.095 nan 8.380 nan 0.000 0.472 145 R N -0.223 120.495 120.500 0.364 0.000 2.535 145 R HA 0.137 4.476 4.340 -0.001 0.000 0.323 145 R C 0.380 176.847 176.300 0.279 0.000 0.979 145 R CA -0.119 56.121 56.100 0.234 0.000 1.120 145 R CB -0.270 30.086 30.300 0.093 0.000 1.306 145 R HN 0.266 nan 8.270 nan 0.000 0.540 146 N N 0.004 118.883 118.700 0.298 0.000 2.187 146 N HA 0.109 4.849 4.740 -0.001 0.000 0.212 146 N C -0.614 174.838 175.510 -0.096 0.000 1.152 146 N CA -0.054 53.085 53.050 0.148 0.000 0.872 146 N CB 0.478 38.910 38.487 -0.092 0.000 1.025 146 N HN -0.104 nan 8.380 nan 0.000 0.514 147 F N 0.732 120.744 119.950 0.104 0.000 2.380 147 F HA 0.182 4.708 4.527 -0.001 0.000 0.321 147 F C 1.030 176.826 175.800 -0.007 0.000 1.103 147 F CA -0.780 57.163 58.000 -0.095 0.000 1.067 147 F CB 0.688 39.626 39.000 -0.103 0.000 1.265 147 F HN -0.124 nan 8.300 nan 0.000 0.517 148 D N 1.853 122.291 120.400 0.063 0.000 2.688 148 D HA 0.342 4.982 4.640 -0.001 0.000 0.228 148 D C -0.928 175.526 176.300 0.257 0.000 1.116 148 D CA 0.170 54.245 54.000 0.125 0.000 1.023 148 D CB -0.438 40.405 40.800 0.071 0.000 1.100 148 D HN 0.523 nan 8.370 nan 0.000 0.487 149 A N 0.957 123.881 122.820 0.174 0.000 2.545 149 A HA 0.587 4.907 4.320 -0.001 0.000 0.300 149 A C 1.046 178.383 177.584 -0.412 0.000 1.252 149 A CA -0.323 51.638 52.037 -0.127 0.000 0.753 149 A CB 0.585 19.606 19.000 0.036 0.000 1.144 149 A HN 0.426 nan 8.150 nan 0.000 0.457 150 G N 1.055 109.564 108.800 -0.485 0.000 2.361 150 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.294 150 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.294 150 G C 0.312 175.196 174.900 -0.027 0.000 1.004 150 G CA 0.670 45.609 45.100 -0.269 0.000 0.870 150 G HN 1.650 nan 8.290 nan 0.000 0.510 151 W N -1.194 120.038 121.300 -0.113 0.000 2.493 151 W HA 0.219 4.879 4.660 -0.001 0.000 0.337 151 W C 1.311 177.802 176.519 -0.047 0.000 1.234 151 W CA 0.788 58.096 57.345 -0.061 0.000 1.286 151 W CB -0.185 29.239 29.460 -0.061 0.000 1.188 151 W HN 0.972 nan 8.180 nan 0.000 0.564 152 c N 4.912 123.046 118.600 -0.776 0.000 4.397 152 c HA -0.306 4.263 4.570 -0.001 0.000 0.291 152 c C 2.016 175.859 174.090 -0.412 0.000 1.408 152 c CA 1.964 57.780 56.329 -0.855 0.000 1.971 152 c CB -2.504 39.046 42.510 -1.600 0.000 1.258 152 c HN 0.946 nan 8.230 nan 0.000 0.795 153 T N -4.485 109.936 114.554 -0.222 0.000 3.044 153 T HA 0.331 4.681 4.350 -0.001 0.000 0.255 153 T C 0.610 175.254 174.700 -0.093 0.000 1.073 153 T CA 1.296 63.326 62.100 -0.116 0.000 1.125 153 T CB 0.485 69.330 68.868 -0.039 0.000 0.908 153 T HN 0.833 nan 8.240 nan 0.000 0.480 154 T N -0.885 113.612 114.554 -0.095 0.000 2.885 154 T HA 0.489 4.838 4.350 -0.001 0.000 0.322 154 T C 0.472 175.115 174.700 -0.096 0.000 1.387 154 T CA 0.323 62.372 62.100 -0.084 0.000 1.041 154 T CB 0.976 69.803 68.868 -0.069 0.000 1.287 154 T HN 0.850 nan 8.240 nan 0.000 0.491 155 G N 1.192 109.927 108.800 -0.109 0.000 2.233 155 G HA2 0.135 4.094 3.960 -0.001 0.000 0.270 155 G HA3 0.135 4.094 3.960 -0.001 0.000 0.270 155 G C 0.209 175.021 174.900 -0.147 0.000 1.011 155 G CA 0.559 45.573 45.100 -0.144 0.000 0.762 155 G HN 1.359 nan 8.290 nan 0.000 0.511 156 A N -1.414 121.321 122.820 -0.141 0.000 2.556 156 A HA 0.916 5.236 4.320 -0.001 0.000 0.294 156 A C -0.086 177.418 177.584 -0.132 0.000 1.091 156 A CA 0.515 52.465 52.037 -0.145 0.000 0.704 156 A CB 1.696 20.576 19.000 -0.200 0.000 1.300 156 A HN 1.539 nan 8.150 nan 0.000 0.406 157 S N -0.663 114.987 115.700 -0.083 0.000 2.549 157 S HA 0.535 5.004 4.470 -0.001 0.000 0.297 157 S C 0.990 175.613 174.600 0.038 0.000 1.115 157 S CA 0.306 58.489 58.200 -0.027 0.000 1.059 157 S CB 1.027 64.232 63.200 0.009 0.000 1.046 157 S HN 1.357 nan 8.310 nan 0.000 0.506 158 T N 0.009 114.586 114.554 0.038 0.000 3.107 158 T HA 0.178 4.528 4.350 -0.001 0.000 0.249 158 T C 0.094 174.906 174.700 0.188 0.000 1.096 158 T CA -0.174 61.999 62.100 0.121 0.000 1.012 158 T CB -0.206 68.676 68.868 0.023 0.000 0.977 158 T HN 0.493 nan 8.240 nan 0.000 0.527 159 D N 2.326 122.781 120.400 0.091 0.000 2.317 159 D HA 0.300 4.940 4.640 -0.001 0.000 0.234 159 D C -1.911 174.225 176.300 -0.274 0.000 1.112 159 D CA -2.707 51.254 54.000 -0.065 0.000 0.840 159 D CB 2.009 42.777 40.800 -0.053 0.000 1.078 159 D HN -0.053 nan 8.370 nan 0.000 0.486 160 P HA -0.057 nan 4.420 nan 0.000 0.226 160 P C 0.800 177.824 177.300 -0.461 0.000 1.146 160 P CA 0.690 63.100 63.100 -1.149 0.000 0.773 160 P CB 0.205 31.422 31.700 -0.805 0.000 0.772 161 c N -1.746 116.705 118.600 -0.247 0.000 2.697 161 c HA 0.175 4.745 4.570 -0.001 0.000 0.267 161 c C 0.790 174.829 174.090 -0.084 0.000 1.278 161 c CA -0.210 56.047 56.329 -0.120 0.000 1.708 161 c CB -1.196 41.267 42.510 -0.079 0.000 1.860 161 c HN 0.193 nan 8.230 nan 0.000 0.589 162 D N 0.857 121.211 120.400 -0.077 0.000 2.294 162 D HA 0.134 4.773 4.640 -0.001 0.000 0.250 162 D C 1.024 177.291 176.300 -0.055 0.000 1.058 162 D CA -0.242 53.728 54.000 -0.050 0.000 0.950 162 D CB 0.595 41.380 40.800 -0.026 0.000 1.158 162 D HN 0.096 nan 8.370 nan 0.000 0.453 163 E N -0.202 119.943 120.200 -0.091 0.000 2.268 163 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 163 E C 1.094 177.645 176.600 -0.081 0.000 0.995 163 E CA 0.952 57.268 56.400 -0.140 0.000 0.836 163 E CB -0.111 29.499 29.700 -0.150 0.000 0.763 163 E HN 0.524 nan 8.360 nan 0.000 0.491 164 T N -2.012 112.520 114.554 -0.037 0.000 3.248 164 T HA 0.059 4.408 4.350 -0.001 0.000 0.271 164 T C 0.255 174.979 174.700 0.041 0.000 1.005 164 T CA -0.722 61.372 62.100 -0.011 0.000 0.902 164 T CB -0.722 68.105 68.868 -0.067 0.000 1.102 164 T HN -0.062 nan 8.240 nan 0.000 0.548 165 Y N 2.241 122.508 120.300 -0.055 0.000 2.810 165 Y HA 0.167 4.716 4.550 -0.001 0.000 0.332 165 Y C 1.507 177.407 175.900 0.001 0.000 1.243 165 Y CA -1.376 56.702 58.100 -0.038 0.000 1.537 165 Y CB 0.323 38.768 38.460 -0.025 0.000 1.265 165 Y HN 0.548 nan 8.280 nan 0.000 0.572 166 c N 4.633 122.918 118.600 -0.524 0.000 2.697 166 c HA 0.664 5.234 4.570 -0.001 0.000 0.267 166 c C 1.057 174.940 174.090 -0.345 0.000 1.278 166 c CA 0.027 56.111 56.329 -0.408 0.000 1.708 166 c CB -1.643 40.519 42.510 -0.579 0.000 1.860 166 c HN 1.453 nan 8.230 nan 0.000 0.589 167 G N 0.873 108.922 108.800 -1.253 0.000 2.757 167 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.638 167 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.638 167 G C 0.406 175.241 174.900 -0.107 0.000 1.344 167 G CA -0.087 44.624 45.100 -0.649 0.000 0.855 167 G HN 0.695 nan 8.290 nan 0.000 0.537 168 S N -0.082 115.657 115.700 0.065 0.000 2.414 168 S HA 0.475 4.945 4.470 -0.001 0.000 0.227 168 S C 1.095 175.736 174.600 0.070 0.000 1.022 168 S CA 2.219 60.504 58.200 0.142 0.000 0.958 168 S CB -0.029 63.221 63.200 0.083 0.000 0.797 168 S HN 2.148 nan 8.310 nan 0.000 0.493 169 A N 0.249 122.947 122.820 -0.202 0.000 2.599 169 A HA 0.776 5.096 4.320 -0.001 0.000 0.290 169 A C -0.921 175.978 177.584 -1.142 0.000 1.101 169 A CA -0.480 51.087 52.037 -0.784 0.000 0.674 169 A CB 0.307 19.027 19.000 -0.467 0.000 1.277 169 A HN 0.484 nan 8.150 nan 0.000 0.419 170 A N 0.121 121.880 122.820 -1.769 0.000 2.546 170 A HA 0.477 4.797 4.320 -0.001 0.000 0.243 170 A C 0.669 177.852 177.584 -0.668 0.000 1.063 170 A CA 1.229 52.510 52.037 -1.261 0.000 0.757 170 A CB -0.749 17.672 19.000 -0.965 0.000 0.991 170 A HN 1.385 nan 8.150 nan 0.000 0.503 171 E N 0.637 120.497 120.200 -0.567 0.000 3.070 171 E HA -0.251 4.099 4.350 -0.001 0.000 0.285 171 E C 1.294 177.688 176.600 -0.344 0.000 0.972 171 E CA 0.788 56.899 56.400 -0.481 0.000 0.915 171 E CB -1.758 27.686 29.700 -0.426 0.000 1.466 171 E HN 1.081 nan 8.360 nan 0.000 0.432 172 S N -0.492 115.020 115.700 -0.313 0.000 2.419 172 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 172 S C 0.821 175.337 174.600 -0.140 0.000 1.016 172 S CA 0.750 58.832 58.200 -0.198 0.000 0.974 172 S CB 0.172 63.280 63.200 -0.153 0.000 0.786 172 S HN 0.180 nan 8.310 nan 0.000 0.492 173 E N 1.607 121.701 120.200 -0.176 0.000 2.313 173 E HA 0.291 4.640 4.350 -0.001 0.000 0.276 173 E C 0.640 177.162 176.600 -0.131 0.000 1.031 173 E CA -0.316 56.009 56.400 -0.125 0.000 0.857 173 E CB 0.847 30.459 29.700 -0.147 0.000 1.040 173 E HN 0.327 nan 8.360 nan 0.000 0.408 174 K N 1.931 122.298 120.400 -0.055 0.000 2.103 174 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 174 K C 1.370 177.910 176.600 -0.099 0.000 1.048 174 K CA 1.432 57.682 56.287 -0.062 0.000 0.930 174 K CB 0.161 32.652 32.500 -0.016 0.000 0.716 174 K HN 0.356 nan 8.250 nan 0.000 0.444 175 E N -0.178 119.956 120.200 -0.111 0.000 2.072 175 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 175 E C 2.085 178.576 176.600 -0.181 0.000 0.982 175 E CA 1.837 58.157 56.400 -0.135 0.000 0.803 175 E CB -0.301 29.310 29.700 -0.148 0.000 0.755 175 E HN 0.439 nan 8.360 nan 0.000 0.453 176 T N -0.819 113.564 114.554 -0.285 0.000 2.942 176 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 176 T C 1.863 176.306 174.700 -0.429 0.000 1.062 176 T CA 1.124 62.941 62.100 -0.472 0.000 1.139 176 T CB -0.069 68.266 68.868 -0.888 0.000 0.883 176 T HN -0.081 nan 8.240 nan 0.000 0.468 177 K N 2.423 122.628 120.400 -0.324 0.000 2.097 177 K HA 0.226 4.545 4.320 -0.001 0.000 0.206 177 K C 2.373 178.891 176.600 -0.136 0.000 1.049 177 K CA 1.491 57.632 56.287 -0.243 0.000 0.933 177 K CB -1.085 31.304 32.500 -0.184 0.000 0.717 177 K HN 0.408 nan 8.250 nan 0.000 0.442 178 A N 0.765 123.529 122.820 -0.095 0.000 1.930 178 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 178 A C 2.294 179.906 177.584 0.046 0.000 1.175 178 A CA 1.394 53.419 52.037 -0.020 0.000 0.627 178 A CB -0.628 18.355 19.000 -0.029 0.000 0.815 178 A HN 0.377 nan 8.150 nan 0.000 0.443 179 L N -0.817 120.429 121.223 0.038 0.000 2.027 179 L HA -0.136 4.204 4.340 -0.001 0.000 0.206 179 L C 2.969 179.908 176.870 0.114 0.000 1.074 179 L CA 1.307 56.230 54.840 0.139 0.000 0.745 179 L CB -0.459 41.742 42.059 0.237 0.000 0.898 179 L HN 0.428 nan 8.230 nan 0.000 0.433 180 A N -0.394 122.412 122.820 -0.024 0.000 1.908 180 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 180 A C 1.854 179.483 177.584 0.075 0.000 1.181 180 A CA 2.060 53.989 52.037 -0.180 0.000 0.627 180 A CB -0.659 18.036 19.000 -0.509 0.000 0.818 180 A HN 0.446 nan 8.150 nan 0.000 0.445 181 D N -1.175 119.247 120.400 0.037 0.000 2.104 181 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 181 D C 1.623 177.976 176.300 0.089 0.000 0.994 181 D CA 1.310 55.346 54.000 0.060 0.000 0.830 181 D CB -0.456 40.365 40.800 0.034 0.000 0.959 181 D HN 0.435 nan 8.370 nan 0.000 0.452 182 F N 1.293 121.244 119.950 0.001 0.000 2.069 182 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 182 F C 2.229 178.012 175.800 -0.029 0.000 1.113 182 F CA 1.341 59.331 58.000 -0.016 0.000 1.214 182 F CB -0.319 38.674 39.000 -0.012 0.000 0.978 182 F HN -0.095 nan 8.300 nan 0.000 0.474 183 I N -0.148 120.438 120.570 0.028 0.000 2.315 183 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 183 I C 2.506 178.586 176.117 -0.062 0.000 1.117 183 I CA 1.084 62.346 61.300 -0.063 0.000 1.404 183 I CB -0.493 37.557 38.000 0.084 0.000 1.071 183 I HN 0.106 nan 8.210 nan 0.000 0.419 184 R N 0.841 121.382 120.500 0.068 0.000 2.096 184 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 184 R C 1.834 178.091 176.300 -0.073 0.000 1.127 184 R CA 1.699 57.815 56.100 0.028 0.000 0.968 184 R CB -0.431 29.935 30.300 0.111 0.000 0.861 184 R HN 0.513 nan 8.270 nan 0.000 0.440 185 N N 0.056 118.674 118.700 -0.136 0.000 2.459 185 N HA -0.039 4.700 4.740 -0.001 0.000 0.181 185 N C -0.229 175.147 175.510 -0.223 0.000 1.046 185 N CA 0.303 53.252 53.050 -0.168 0.000 0.904 185 N CB 0.180 38.556 38.487 -0.184 0.000 0.964 185 N HN 0.139 nan 8.380 nan 0.000 0.444 186 N N 0.451 118.968 118.700 -0.305 0.000 2.569 186 N HA 0.034 4.774 4.740 -0.001 0.000 0.254 186 N C 0.186 175.624 175.510 -0.119 0.000 1.004 186 N CA 0.077 52.975 53.050 -0.254 0.000 0.904 186 N CB 1.665 39.868 38.487 -0.473 0.000 1.165 186 N HN 0.079 nan 8.380 nan 0.000 0.513 187 S N 0.785 116.464 115.700 -0.034 0.000 2.394 187 S HA -0.340 4.129 4.470 -0.001 0.000 0.273 187 S C 1.422 176.032 174.600 0.016 0.000 1.383 187 S CA 2.357 60.549 58.200 -0.013 0.000 1.557 187 S CB -0.878 62.314 63.200 -0.012 0.000 2.068 187 S HN 0.481 nan 8.310 nan 0.000 0.740 188 S N 1.195 116.918 115.700 0.040 0.000 2.468 188 S HA 0.444 4.914 4.470 -0.001 0.000 0.226 188 S C 0.782 175.454 174.600 0.120 0.000 1.051 188 S CA 0.310 58.561 58.200 0.084 0.000 0.943 188 S CB -0.099 63.178 63.200 0.129 0.000 0.810 188 S HN 0.619 nan 8.310 nan 0.000 0.509 189 I N 3.029 123.685 120.570 0.143 0.000 2.505 189 I HA 0.062 4.231 4.170 -0.001 0.000 0.287 189 I C 1.006 177.219 176.117 0.160 0.000 1.104 189 I CA -0.101 61.324 61.300 0.207 0.000 1.387 189 I CB 0.738 38.876 38.000 0.230 0.000 1.404 189 I HN 0.037 nan 8.210 nan 0.000 0.528 190 K N 5.052 125.563 120.400 0.185 0.000 2.313 190 K HA 0.350 4.670 4.320 -0.001 0.000 0.197 190 K C 0.345 177.125 176.600 0.300 0.000 1.061 190 K CA 0.366 56.774 56.287 0.201 0.000 0.980 190 K CB 0.510 33.117 32.500 0.178 0.000 0.888 190 K HN 0.643 nan 8.250 nan 0.000 0.502 191 A N 0.560 123.571 122.820 0.319 0.000 2.454 191 A HA 0.608 4.928 4.320 -0.001 0.000 0.302 191 A C -1.886 175.966 177.584 0.447 0.000 1.079 191 A CA -0.589 51.688 52.037 0.399 0.000 0.731 191 A CB 1.221 20.446 19.000 0.376 0.000 1.299 191 A HN 0.162 nan 8.150 nan 0.000 0.413 192 Y N 1.698 122.200 120.300 0.337 0.000 2.338 192 Y HA 0.695 5.244 4.550 -0.001 0.000 0.333 192 Y C -1.619 174.515 175.900 0.389 0.000 0.968 192 Y CA -0.943 57.377 58.100 0.367 0.000 1.123 192 Y CB 1.391 40.008 38.460 0.262 0.000 1.165 192 Y HN 0.580 nan 8.280 nan 0.000 0.452 193 L N 6.254 127.312 121.223 -0.275 0.000 2.381 193 L HA 0.568 4.907 4.340 -0.001 0.000 0.274 193 L C -0.537 176.147 176.870 -0.309 0.000 0.988 193 L CA -0.811 53.957 54.840 -0.120 0.000 0.824 193 L CB 2.237 44.303 42.059 0.011 0.000 1.263 193 L HN 0.667 nan 8.230 nan 0.000 0.410 194 T N 4.245 118.727 114.554 -0.120 0.000 2.840 194 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 194 T C -0.684 174.142 174.700 0.209 0.000 0.991 194 T CA -0.434 61.645 62.100 -0.035 0.000 0.964 194 T CB 0.742 69.569 68.868 -0.068 0.000 0.954 194 T HN 0.253 nan 8.240 nan 0.000 0.438 195 I N 6.354 127.008 120.570 0.141 0.000 2.321 195 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 195 I C 0.631 176.829 176.117 0.135 0.000 0.998 195 I CA -0.518 60.900 61.300 0.196 0.000 1.227 195 I CB 0.706 38.790 38.000 0.140 0.000 1.368 195 I HN 0.708 nan 8.210 nan 0.000 0.466 196 H N 3.371 122.564 119.070 0.205 0.000 2.864 196 H HA 0.687 5.243 4.556 -0.001 0.000 0.354 196 H C -0.333 175.165 175.328 0.283 0.000 1.208 196 H CA -0.678 55.520 56.048 0.250 0.000 1.191 196 H CB 2.603 32.508 29.762 0.238 0.000 1.889 196 H HN 0.614 nan 8.280 nan 0.000 0.574 197 S N -0.072 115.925 115.700 0.494 0.000 2.661 197 S HA 0.555 5.024 4.470 -0.001 0.000 0.285 197 S C -1.219 173.708 174.600 0.544 0.000 1.138 197 S CA -0.811 57.674 58.200 0.475 0.000 0.855 197 S CB 1.909 65.422 63.200 0.523 0.000 1.136 197 S HN 0.634 nan 8.310 nan 0.000 0.484 198 Y N -1.694 118.748 120.300 0.236 0.000 2.876 198 Y HA 0.907 5.456 4.550 -0.001 0.000 0.318 198 Y C 0.953 176.833 175.900 -0.033 0.000 1.275 198 Y CA -0.894 57.251 58.100 0.074 0.000 1.144 198 Y CB 0.624 39.075 38.460 -0.015 0.000 1.376 198 Y HN 0.818 nan 8.280 nan 0.000 0.589 199 S N -1.504 114.230 115.700 0.055 0.000 1.875 199 S HA -0.181 4.288 4.470 -0.001 0.000 0.246 199 S C -0.521 173.935 174.600 -0.240 0.000 1.388 199 S CA 0.261 58.399 58.200 -0.103 0.000 1.075 199 S CB -1.444 61.606 63.200 -0.250 0.000 1.379 199 S HN 0.825 nan 8.310 nan 0.000 0.641 200 Q N 0.068 119.640 119.800 -0.380 0.000 2.449 200 Q HA -0.179 4.160 4.340 -0.001 0.000 0.351 200 Q C -0.345 175.029 176.000 -1.044 0.000 1.456 200 Q CA 1.550 56.708 55.803 -1.074 0.000 0.951 200 Q CB -1.308 26.960 28.738 -0.784 0.000 1.153 200 Q HN 0.813 nan 8.270 nan 0.000 0.341 201 M N -1.691 117.516 119.600 -0.655 0.000 2.773 201 M HA 0.691 5.171 4.480 -0.001 0.000 0.270 201 M C -1.253 175.033 176.300 -0.024 0.000 1.238 201 M CA -1.160 54.023 55.300 -0.195 0.000 0.832 201 M CB 1.864 34.362 32.600 -0.169 0.000 1.672 201 M HN 0.109 nan 8.290 nan 0.000 0.480 202 I N 2.944 123.504 120.570 -0.017 0.000 2.389 202 I HA 0.456 4.625 4.170 -0.001 0.000 0.288 202 I C -1.274 174.840 176.117 -0.005 0.000 0.999 202 I CA -0.912 60.259 61.300 -0.215 0.000 1.129 202 I CB 1.741 39.505 38.000 -0.394 0.000 1.288 202 I HN 0.434 nan 8.210 nan 0.000 0.444 203 L N 7.215 128.438 121.223 0.000 0.000 2.334 203 L HA 0.553 4.892 4.340 -0.001 0.000 0.276 203 L C -0.400 176.546 176.870 0.126 0.000 1.014 203 L CA -0.827 53.998 54.840 -0.025 0.000 0.815 203 L CB 1.092 43.079 42.059 -0.119 0.000 1.268 203 L HN 0.495 nan 8.230 nan 0.000 0.428 204 Y N 0.235 120.519 120.300 -0.027 0.000 2.662 204 Y HA 0.837 5.386 4.550 -0.001 0.000 0.335 204 Y C -2.765 172.963 175.900 -0.286 0.000 1.066 204 Y CA -3.282 54.684 58.100 -0.223 0.000 1.116 204 Y CB 0.182 38.428 38.460 -0.356 0.000 1.308 204 Y HN 0.363 nan 8.280 nan 0.000 0.502 205 P HA 0.104 nan 4.420 nan 0.000 0.271 205 P C -1.471 175.524 177.300 -0.507 0.000 1.233 205 P CA 0.289 63.071 63.100 -0.529 0.000 0.789 205 P CB 0.314 31.367 31.700 -1.078 0.000 0.951 206 Y N -0.718 119.429 120.300 -0.256 0.000 2.457 206 Y HA 0.312 4.861 4.550 -0.001 0.000 0.333 206 Y C 1.644 177.399 175.900 -0.241 0.000 1.119 206 Y CA 0.172 58.102 58.100 -0.283 0.000 1.143 206 Y CB 1.479 39.638 38.460 -0.502 0.000 1.230 206 Y HN 0.241 nan 8.280 nan 0.000 0.469 207 S N -0.046 115.673 115.700 0.031 0.000 2.514 207 S HA -0.070 4.399 4.470 -0.001 0.000 0.223 207 S C 1.298 175.898 174.600 0.000 0.000 1.046 207 S CA -0.004 58.194 58.200 -0.003 0.000 0.914 207 S CB -0.119 63.114 63.200 0.055 0.000 0.807 207 S HN 0.787 nan 8.310 nan 0.000 0.497 208 Y N 1.768 122.081 120.300 0.021 0.000 2.583 208 Y HA 0.504 5.054 4.550 -0.001 0.000 0.293 208 Y C 0.076 175.903 175.900 -0.122 0.000 1.157 208 Y CA -0.144 57.932 58.100 -0.039 0.000 1.315 208 Y CB -0.172 38.295 38.460 0.012 0.000 1.021 208 Y HN 0.039 nan 8.280 nan 0.000 0.536 209 D N -2.124 117.974 120.400 -0.503 0.000 2.717 209 D HA 0.188 4.827 4.640 -0.001 0.000 0.223 209 D C -0.471 175.634 176.300 -0.325 0.000 1.240 209 D CA -0.730 53.004 54.000 -0.445 0.000 0.801 209 D CB 0.603 41.069 40.800 -0.555 0.000 1.556 209 D HN -0.007 nan 8.370 nan 0.000 0.462 210 Y N 1.174 121.406 120.300 -0.114 0.000 2.497 210 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 210 Y C 1.231 177.097 175.900 -0.057 0.000 1.137 210 Y CA 0.345 58.402 58.100 -0.072 0.000 1.285 210 Y CB -0.008 38.422 38.460 -0.050 0.000 0.991 210 Y HN 0.253 nan 8.280 nan 0.000 0.556 211 K N 1.175 121.602 120.400 0.044 0.000 2.455 211 K HA 0.115 4.435 4.320 -0.001 0.000 0.269 211 K C -0.745 175.938 176.600 0.138 0.000 0.972 211 K CA 0.036 56.349 56.287 0.044 0.000 0.938 211 K CB 0.470 32.940 32.500 -0.051 0.000 0.931 211 K HN 0.129 nan 8.250 nan 0.000 0.507 212 L N 2.344 123.649 121.223 0.137 0.000 2.334 212 L HA 0.436 4.776 4.340 -0.001 0.000 0.275 212 L C -1.895 175.061 176.870 0.144 0.000 1.036 212 L CA -2.739 52.177 54.840 0.126 0.000 0.807 212 L CB 1.443 43.552 42.059 0.084 0.000 1.231 212 L HN 0.734 nan 8.230 nan 0.000 0.438 213 P HA -0.039 nan 4.420 nan 0.000 0.269 213 P C 0.148 177.473 177.300 0.042 0.000 1.215 213 P CA -0.174 62.838 63.100 -0.146 0.000 0.780 213 P CB 0.782 32.085 31.700 -0.661 0.000 0.898 214 E N 2.824 123.114 120.200 0.150 0.000 2.153 214 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 214 E C 0.446 177.088 176.600 0.071 0.000 0.988 214 E CA 1.403 57.873 56.400 0.117 0.000 0.811 214 E CB -0.414 29.362 29.700 0.127 0.000 0.746 214 E HN 0.684 nan 8.360 nan 0.000 0.466 215 N N 0.209 118.945 118.700 0.061 0.000 2.546 215 N HA 0.045 4.784 4.740 -0.001 0.000 0.286 215 N C 0.859 176.339 175.510 -0.051 0.000 1.259 215 N CA -0.085 52.972 53.050 0.013 0.000 0.939 215 N CB 0.020 38.510 38.487 0.004 0.000 1.243 215 N HN -0.029 nan 8.380 nan 0.000 0.511 216 N N 1.848 120.529 118.700 -0.033 0.000 2.036 216 N HA -0.248 4.492 4.740 -0.001 0.000 0.195 216 N C 1.907 177.381 175.510 -0.061 0.000 1.037 216 N CA 2.024 55.052 53.050 -0.037 0.000 0.855 216 N CB -0.146 38.373 38.487 0.054 0.000 1.033 216 N HN 0.468 nan 8.380 nan 0.000 0.423 217 A N 0.450 123.266 122.820 -0.007 0.000 1.892 217 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 217 A C 2.181 179.749 177.584 -0.026 0.000 1.188 217 A CA 1.983 54.024 52.037 0.007 0.000 0.631 217 A CB -1.052 17.966 19.000 0.030 0.000 0.822 217 A HN 0.641 nan 8.150 nan 0.000 0.447 218 E N -0.270 119.916 120.200 -0.024 0.000 2.051 218 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 218 E C 2.007 178.549 176.600 -0.097 0.000 0.991 218 E CA 1.221 57.617 56.400 -0.006 0.000 0.799 218 E CB -0.212 29.535 29.700 0.078 0.000 0.748 218 E HN 0.644 nan 8.360 nan 0.000 0.449 219 L N 1.186 122.279 121.223 -0.217 0.000 2.046 219 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 219 L C 2.727 179.316 176.870 -0.469 0.000 1.077 219 L CA 1.100 55.695 54.840 -0.409 0.000 0.747 219 L CB -0.775 40.714 42.059 -0.949 0.000 0.896 219 L HN 0.309 nan 8.230 nan 0.000 0.432 220 N N 0.507 118.970 118.700 -0.395 0.000 2.166 220 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 220 N C 1.488 176.977 175.510 -0.035 0.000 1.019 220 N CA 1.301 54.351 53.050 0.001 0.000 0.856 220 N CB 0.005 38.608 38.487 0.192 0.000 0.993 220 N HN 0.387 nan 8.380 nan 0.000 0.426 221 N N 1.274 119.922 118.700 -0.087 0.000 2.250 221 N HA -0.069 4.671 4.740 -0.001 0.000 0.181 221 N C 1.859 177.248 175.510 -0.201 0.000 1.017 221 N CA 0.155 53.141 53.050 -0.107 0.000 0.866 221 N CB -0.271 38.186 38.487 -0.050 0.000 0.985 221 N HN 0.316 nan 8.380 nan 0.000 0.429 222 L N 1.075 122.153 121.223 -0.242 0.000 1.994 222 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 222 L C 2.180 178.838 176.870 -0.354 0.000 1.071 222 L CA 1.310 55.954 54.840 -0.326 0.000 0.745 222 L CB -0.457 41.385 42.059 -0.362 0.000 0.892 222 L HN 0.080 nan 8.230 nan 0.000 0.431 223 A N -0.210 122.421 122.820 -0.315 0.000 1.978 223 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 223 A C 2.326 179.497 177.584 -0.688 0.000 1.170 223 A CA 2.129 53.919 52.037 -0.411 0.000 0.636 223 A CB -0.480 18.492 19.000 -0.046 0.000 0.810 223 A HN 0.470 nan 8.150 nan 0.000 0.448 224 K N -0.443 119.471 120.400 -0.810 0.000 2.025 224 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 224 K C 2.138 178.418 176.600 -0.533 0.000 1.049 224 K CA 1.135 56.867 56.287 -0.926 0.000 0.933 224 K CB -0.325 31.837 32.500 -0.563 0.000 0.714 224 K HN 0.343 nan 8.250 nan 0.000 0.438 225 A N 0.893 123.441 122.820 -0.454 0.000 1.969 225 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 225 A C 2.259 179.371 177.584 -0.786 0.000 1.169 225 A CA 1.672 53.391 52.037 -0.531 0.000 0.635 225 A CB -0.665 18.072 19.000 -0.438 0.000 0.810 225 A HN 0.479 nan 8.150 nan 0.000 0.445 226 A N 0.067 122.485 122.820 -0.669 0.000 1.873 226 A HA -0.011 4.309 4.320 -0.001 0.000 0.215 226 A C 2.324 179.663 177.584 -0.408 0.000 1.186 226 A CA 2.177 53.892 52.037 -0.537 0.000 0.616 226 A CB -1.225 17.544 19.000 -0.386 0.000 0.823 226 A HN 1.103 nan 8.150 nan 0.000 0.442 227 V N -1.519 118.171 119.914 -0.373 0.000 2.427 227 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 227 V C 2.218 178.186 176.094 -0.210 0.000 1.051 227 V CA 2.368 64.516 62.300 -0.253 0.000 1.048 227 V CB -0.963 30.804 31.823 -0.094 0.000 0.666 227 V HN 0.559 nan 8.190 nan 0.000 0.456 228 K N 0.700 120.956 120.400 -0.239 0.000 2.032 228 K HA -0.298 4.022 4.320 -0.001 0.000 0.209 228 K C 2.292 178.777 176.600 -0.190 0.000 1.048 228 K CA 2.227 58.405 56.287 -0.182 0.000 0.927 228 K CB -0.231 32.152 32.500 -0.195 0.000 0.712 228 K HN 0.591 nan 8.250 nan 0.000 0.441 229 E N 1.208 121.240 120.200 -0.280 0.000 2.038 229 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 229 E C 2.012 178.518 176.600 -0.156 0.000 1.000 229 E CA 1.534 57.804 56.400 -0.217 0.000 0.803 229 E CB -0.431 29.098 29.700 -0.286 0.000 0.750 229 E HN 0.406 nan 8.360 nan 0.000 0.448 230 L N -0.370 120.736 121.223 -0.195 0.000 2.129 230 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 230 L C 2.157 178.946 176.870 -0.135 0.000 1.087 230 L CA 1.750 56.474 54.840 -0.192 0.000 0.757 230 L CB -0.340 41.502 42.059 -0.362 0.000 0.896 230 L HN 0.302 nan 8.230 nan 0.000 0.434 231 A N -0.911 121.842 122.820 -0.111 0.000 2.119 231 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 231 A C 2.237 179.793 177.584 -0.046 0.000 1.152 231 A CA 1.292 53.302 52.037 -0.044 0.000 0.708 231 A CB -0.880 18.109 19.000 -0.018 0.000 0.805 231 A HN 0.620 nan 8.150 nan 0.000 0.460 232 T N -2.034 112.475 114.554 -0.075 0.000 2.929 232 T HA -0.120 4.230 4.350 -0.001 0.000 0.271 232 T C 1.629 176.260 174.700 -0.115 0.000 1.085 232 T CA 1.455 63.510 62.100 -0.075 0.000 1.125 232 T CB -0.303 68.522 68.868 -0.072 0.000 0.874 232 T HN 0.185 nan 8.240 nan 0.000 0.494 233 L N -0.274 120.844 121.223 -0.175 0.000 2.062 233 L HA 0.273 4.613 4.340 -0.001 0.000 0.202 233 L C 1.495 178.079 176.870 -0.476 0.000 1.079 233 L CA 1.476 56.082 54.840 -0.390 0.000 0.755 233 L CB -0.577 41.178 42.059 -0.506 0.000 0.913 233 L HN 0.262 nan 8.230 nan 0.000 0.445 234 Y N -0.736 119.566 120.300 0.003 0.000 2.500 234 Y HA 0.488 5.037 4.550 -0.001 0.000 0.246 234 Y C 1.571 177.481 175.900 0.017 0.000 1.146 234 Y CA -0.138 57.969 58.100 0.012 0.000 1.230 234 Y CB 0.167 38.636 38.460 0.015 0.000 1.214 234 Y HN 0.266 nan 8.280 nan 0.000 0.526 235 G N 0.459 109.328 108.800 0.116 0.000 2.148 235 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 235 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 235 G C 0.224 175.189 174.900 0.108 0.000 0.981 235 G CA 0.392 45.544 45.100 0.087 0.000 0.670 235 G HN 0.241 nan 8.290 nan 0.000 0.528 236 T N 1.931 116.572 114.554 0.146 0.000 2.867 236 T HA 0.369 4.718 4.350 -0.001 0.000 0.297 236 T C 0.578 175.397 174.700 0.198 0.000 0.989 236 T CA 0.413 62.620 62.100 0.178 0.000 1.159 236 T CB 0.803 69.812 68.868 0.235 0.000 0.928 236 T HN 0.346 nan 8.240 nan 0.000 0.538 237 K N 3.202 123.717 120.400 0.191 0.000 2.211 237 K HA 0.348 4.667 4.320 -0.001 0.000 0.275 237 K C -1.057 175.707 176.600 0.273 0.000 1.024 237 K CA -0.577 55.821 56.287 0.186 0.000 0.887 237 K CB 1.021 33.581 32.500 0.099 0.000 1.084 237 K HN 0.484 nan 8.250 nan 0.000 0.463 238 Y N 0.717 121.033 120.300 0.027 0.000 2.468 238 Y HA 0.198 4.747 4.550 -0.001 0.000 0.342 238 Y C 0.870 176.806 175.900 0.061 0.000 1.021 238 Y CA -0.688 57.429 58.100 0.027 0.000 1.079 238 Y CB 1.922 40.386 38.460 0.007 0.000 1.226 238 Y HN 0.642 nan 8.280 nan 0.000 0.460 239 T N -0.071 114.548 114.554 0.109 0.000 2.937 239 T HA 0.807 5.156 4.350 -0.001 0.000 0.283 239 T C -1.252 173.529 174.700 0.134 0.000 1.012 239 T CA -0.631 61.514 62.100 0.075 0.000 0.997 239 T CB 1.889 70.701 68.868 -0.094 0.000 1.136 239 T HN 0.579 nan 8.240 nan 0.000 0.551 240 Y N -2.768 117.508 120.300 -0.040 0.000 2.677 240 Y HA 0.758 5.307 4.550 -0.001 0.000 0.334 240 Y C -0.355 175.515 175.900 -0.050 0.000 1.196 240 Y CA -0.687 57.394 58.100 -0.033 0.000 1.059 240 Y CB 0.946 39.418 38.460 0.020 0.000 1.315 240 Y HN 1.311 nan 8.280 nan 0.000 0.455 241 G N 0.267 109.075 108.800 0.012 0.000 2.369 241 G HA2 0.351 4.311 3.960 -0.001 0.000 0.293 241 G HA3 0.351 4.311 3.960 -0.001 0.000 0.293 241 G C -3.577 170.838 174.900 -0.808 0.000 1.301 241 G CA -1.162 43.777 45.100 -0.268 0.000 0.913 241 G HN 0.510 nan 8.290 nan 0.000 0.540 242 P HA 0.233 nan 4.420 nan 0.000 0.268 242 P C 1.235 178.290 177.300 -0.408 0.000 1.205 242 P CA 0.774 63.428 63.100 -0.743 0.000 0.771 242 P CB 0.860 32.332 31.700 -0.379 0.000 0.858 243 G N 2.493 111.097 108.800 -0.327 0.000 2.422 243 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 243 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 243 G C 1.473 176.277 174.900 -0.160 0.000 1.146 243 G CA 0.899 45.867 45.100 -0.220 0.000 0.769 243 G HN 0.552 nan 8.290 nan 0.000 0.547 244 A N 0.515 123.263 122.820 -0.120 0.000 1.930 244 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 244 A C 2.570 180.181 177.584 0.045 0.000 1.175 244 A CA 2.570 54.556 52.037 -0.086 0.000 0.627 244 A CB -0.647 18.232 19.000 -0.201 0.000 0.815 244 A HN 0.534 nan 8.150 nan 0.000 0.443 245 T N -5.198 109.380 114.554 0.041 0.000 3.037 245 T HA 0.050 4.400 4.350 -0.001 0.000 0.252 245 T C 1.501 176.165 174.700 -0.060 0.000 1.073 245 T CA 1.292 63.424 62.100 0.052 0.000 1.091 245 T CB -0.092 68.791 68.868 0.025 0.000 0.935 245 T HN 0.230 nan 8.240 nan 0.000 0.488 246 T N 1.247 115.720 114.554 -0.135 0.000 3.044 246 T HA 0.426 4.775 4.350 -0.001 0.000 0.255 246 T C 1.487 176.055 174.700 -0.220 0.000 1.073 246 T CA 0.330 62.320 62.100 -0.184 0.000 1.125 246 T CB 0.078 68.810 68.868 -0.227 0.000 0.908 246 T HN 0.355 nan 8.240 nan 0.000 0.480 247 I N -1.114 119.291 120.570 -0.275 0.000 3.809 247 I HA 0.302 4.471 4.170 -0.001 0.000 0.245 247 I C -0.744 175.142 176.117 -0.384 0.000 1.119 247 I CA -0.355 60.665 61.300 -0.467 0.000 1.597 247 I CB 0.994 38.536 38.000 -0.763 0.000 1.605 247 I HN 0.159 nan 8.210 nan 0.000 0.441 248 Y N -1.080 119.179 120.300 -0.069 0.000 2.687 248 Y HA 0.525 5.075 4.550 -0.001 0.000 0.338 248 Y C -3.294 172.554 175.900 -0.086 0.000 1.189 248 Y CA -3.831 54.235 58.100 -0.056 0.000 1.097 248 Y CB -0.955 37.474 38.460 -0.051 0.000 1.342 248 Y HN -0.119 nan 8.280 nan 0.000 0.461 249 P HA 0.523 nan 4.420 nan 0.000 0.268 249 P C -0.930 176.385 177.300 0.024 0.000 1.204 249 P CA 0.601 63.671 63.100 -0.050 0.000 0.768 249 P CB 0.771 32.349 31.700 -0.204 0.000 0.842 250 A N 2.151 124.992 122.820 0.036 0.000 2.518 250 A HA 0.638 4.958 4.320 -0.001 0.000 0.295 250 A C -0.896 176.745 177.584 0.096 0.000 1.052 250 A CA -0.436 51.628 52.037 0.044 0.000 0.824 250 A CB 0.791 19.860 19.000 0.115 0.000 1.325 250 A HN 0.509 nan 8.150 nan 0.000 0.394 251 A N 0.756 123.613 122.820 0.062 0.000 2.269 251 A HA 0.837 5.157 4.320 -0.001 0.000 0.319 251 A C 1.325 178.981 177.584 0.121 0.000 1.110 251 A CA 0.245 52.349 52.037 0.111 0.000 0.847 251 A CB 0.467 19.479 19.000 0.019 0.000 1.161 251 A HN 2.858 nan 8.150 nan 0.000 0.497 252 G N -0.374 108.533 108.800 0.179 0.000 2.141 252 G HA2 0.071 4.030 3.960 -0.001 0.000 0.242 252 G HA3 0.071 4.030 3.960 -0.001 0.000 0.242 252 G C 0.715 175.841 174.900 0.377 0.000 0.982 252 G CA 0.437 45.714 45.100 0.296 0.000 0.662 252 G HN 1.814 nan 8.290 nan 0.000 0.527 253 G N -0.013 108.960 108.800 0.288 0.000 2.444 253 G HA2 0.582 4.541 3.960 -0.001 0.000 0.268 253 G HA3 0.582 4.541 3.960 -0.001 0.000 0.268 253 G C 1.199 176.135 174.900 0.059 0.000 1.203 253 G CA 0.884 46.113 45.100 0.215 0.000 0.835 253 G HN 1.254 nan 8.290 nan 0.000 0.543 254 S N 0.462 115.998 115.700 -0.273 0.000 2.428 254 S HA -0.146 4.324 4.470 -0.001 0.000 0.230 254 S C 1.730 176.205 174.600 -0.207 0.000 1.014 254 S CA 1.533 59.285 58.200 -0.746 0.000 0.957 254 S CB -0.151 62.498 63.200 -0.917 0.000 0.784 254 S HN 0.692 nan 8.310 nan 0.000 0.499 255 D N 1.963 122.401 120.400 0.063 0.000 2.117 255 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 255 D C 1.196 177.594 176.300 0.163 0.000 0.982 255 D CA 1.379 55.516 54.000 0.227 0.000 0.828 255 D CB -0.885 40.048 40.800 0.222 0.000 0.967 255 D HN 0.272 nan 8.370 nan 0.000 0.464 256 D N -0.215 120.307 120.400 0.204 0.000 2.117 256 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 256 D C 1.698 178.216 176.300 0.363 0.000 0.982 256 D CA 0.698 54.909 54.000 0.352 0.000 0.828 256 D CB -0.693 40.444 40.800 0.563 0.000 0.967 256 D HN 0.387 nan 8.370 nan 0.000 0.464 257 W N 2.037 123.380 121.300 0.070 0.000 2.355 257 W HA -0.153 4.506 4.660 -0.001 0.000 0.309 257 W C 2.380 178.873 176.519 -0.043 0.000 1.206 257 W CA 2.450 59.804 57.345 0.015 0.000 1.284 257 W CB -0.451 28.988 29.460 -0.035 0.000 1.145 257 W HN -0.040 nan 8.180 nan 0.000 0.502 258 A N -0.572 122.165 122.820 -0.139 0.000 1.908 258 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 258 A C 1.922 179.328 177.584 -0.296 0.000 1.181 258 A CA 1.889 53.667 52.037 -0.432 0.000 0.627 258 A CB -1.659 17.050 19.000 -0.484 0.000 0.818 258 A HN 0.615 nan 8.150 nan 0.000 0.445 259 Y N 0.840 121.031 120.300 -0.182 0.000 2.200 259 Y HA -0.171 4.378 4.550 -0.001 0.000 0.290 259 Y C 1.458 177.280 175.900 -0.130 0.000 1.137 259 Y CA 1.980 59.995 58.100 -0.142 0.000 1.163 259 Y CB -0.046 38.335 38.460 -0.132 0.000 0.988 259 Y HN 0.322 nan 8.280 nan 0.000 0.518 260 D N -0.330 120.088 120.400 0.030 0.000 2.371 260 D HA -0.111 4.529 4.640 -0.001 0.000 0.221 260 D C 1.632 177.767 176.300 -0.274 0.000 0.986 260 D CA 0.604 54.587 54.000 -0.029 0.000 0.899 260 D CB -0.039 40.836 40.800 0.124 0.000 0.902 260 D HN 0.490 nan 8.370 nan 0.000 0.530 261 Q N -0.707 118.808 119.800 -0.476 0.000 2.389 261 Q HA 0.124 4.464 4.340 -0.001 0.000 0.204 261 Q C 1.386 177.169 176.000 -0.363 0.000 0.944 261 Q CA 0.802 56.299 55.803 -0.510 0.000 0.908 261 Q CB 0.923 29.182 28.738 -0.798 0.000 1.002 261 Q HN 0.366 nan 8.270 nan 0.000 0.493 262 G N 0.746 109.315 108.800 -0.386 0.000 2.205 262 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.180 262 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.180 262 G C 0.130 174.834 174.900 -0.326 0.000 1.004 262 G CA -0.418 44.472 45.100 -0.350 0.000 0.670 262 G HN 0.264 nan 8.290 nan 0.000 0.496 263 I N 2.002 122.391 120.570 -0.301 0.000 2.311 263 I HA 0.167 4.336 4.170 -0.001 0.000 0.297 263 I C 1.522 177.505 176.117 -0.224 0.000 1.131 263 I CA -0.420 60.782 61.300 -0.163 0.000 1.289 263 I CB 0.881 38.860 38.000 -0.035 0.000 1.446 263 I HN -0.104 nan 8.210 nan 0.000 0.524 264 K N 4.497 124.703 120.400 -0.323 0.000 2.365 264 K HA -0.023 4.297 4.320 -0.001 0.000 0.199 264 K C -0.334 176.023 176.600 -0.405 0.000 1.045 264 K CA 0.884 56.881 56.287 -0.483 0.000 0.962 264 K CB -0.050 32.083 32.500 -0.612 0.000 0.759 264 K HN 0.412 nan 8.250 nan 0.000 0.469 265 Y N 0.041 120.399 120.300 0.097 0.000 2.478 265 Y HA 0.272 4.821 4.550 -0.001 0.000 0.329 265 Y C -0.030 175.921 175.900 0.085 0.000 0.967 265 Y CA -0.767 57.384 58.100 0.084 0.000 1.255 265 Y CB 1.532 40.139 38.460 0.244 0.000 1.103 265 Y HN -0.279 nan 8.280 nan 0.000 0.497 266 S N 4.590 120.254 115.700 -0.059 0.000 2.707 266 S HA 0.786 5.256 4.470 -0.001 0.000 0.303 266 S C -1.468 172.997 174.600 -0.225 0.000 1.132 266 S CA -0.420 57.835 58.200 0.091 0.000 1.046 266 S CB 0.130 63.457 63.200 0.211 0.000 1.004 266 S HN 0.361 nan 8.310 nan 0.000 0.483 267 F N 1.829 121.965 119.950 0.309 0.000 2.556 267 F HA 0.449 4.976 4.527 -0.001 0.000 0.314 267 F C 0.468 176.424 175.800 0.260 0.000 1.106 267 F CA -0.591 57.565 58.000 0.260 0.000 0.911 267 F CB 2.468 41.664 39.000 0.328 0.000 1.190 267 F HN 0.286 nan 8.300 nan 0.000 0.448 268 T N 3.608 118.362 114.554 0.334 0.000 2.767 268 T HA 0.494 4.843 4.350 -0.001 0.000 0.284 268 T C -0.922 173.927 174.700 0.248 0.000 0.973 268 T CA -0.277 61.981 62.100 0.263 0.000 0.996 268 T CB 0.160 69.055 68.868 0.045 0.000 0.927 268 T HN 0.142 nan 8.240 nan 0.000 0.456 269 F N 2.637 122.683 119.950 0.159 0.000 2.420 269 F HA 0.372 4.899 4.527 -0.001 0.000 0.342 269 F C 0.890 176.787 175.800 0.161 0.000 1.113 269 F CA -1.051 57.041 58.000 0.153 0.000 1.059 269 F CB 1.181 40.242 39.000 0.102 0.000 1.128 269 F HN 0.339 nan 8.300 nan 0.000 0.475 270 E N 5.171 125.501 120.200 0.216 0.000 2.113 270 E HA 0.376 4.725 4.350 -0.001 0.000 0.273 270 E C -0.234 176.450 176.600 0.139 0.000 0.924 270 E CA -0.262 56.227 56.400 0.148 0.000 0.764 270 E CB 1.748 31.430 29.700 -0.030 0.000 1.104 270 E HN 0.533 nan 8.360 nan 0.000 0.406 271 L N 1.539 122.901 121.223 0.233 0.000 2.657 271 L HA 0.464 4.804 4.340 -0.001 0.000 0.240 271 L C 1.172 178.149 176.870 0.178 0.000 1.151 271 L CA -1.039 53.955 54.840 0.257 0.000 0.831 271 L CB 0.284 42.490 42.059 0.245 0.000 1.539 271 L HN 0.251 nan 8.230 nan 0.000 0.511 272 R N 0.449 121.066 120.500 0.194 0.000 2.811 272 R HA 0.007 4.346 4.340 -0.001 0.000 0.265 272 R C -0.721 175.683 176.300 0.172 0.000 1.026 272 R CA -0.111 56.078 56.100 0.148 0.000 1.142 272 R CB 0.171 30.552 30.300 0.135 0.000 1.027 272 R HN 0.636 nan 8.270 nan 0.000 0.465 273 D N 0.584 121.044 120.400 0.099 0.000 2.574 273 D HA 0.134 4.774 4.640 -0.001 0.000 0.210 273 D C 0.250 176.614 176.300 0.106 0.000 1.277 273 D CA -0.331 53.710 54.000 0.068 0.000 1.121 273 D CB 0.263 41.086 40.800 0.039 0.000 1.192 273 D HN 0.116 nan 8.370 nan 0.000 0.602 274 K N -1.324 119.103 120.400 0.046 0.000 2.358 274 K HA 0.373 4.692 4.320 -0.001 0.000 0.200 274 K C 0.608 177.259 176.600 0.085 0.000 1.030 274 K CA 0.472 56.806 56.287 0.079 0.000 1.097 274 K CB 1.358 33.862 32.500 0.007 0.000 0.862 274 K HN 0.749 nan 8.250 nan 0.000 0.534 275 G N 1.782 110.523 108.800 -0.098 0.000 2.198 275 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.156 275 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.156 275 G C 0.925 175.662 174.900 -0.272 0.000 1.012 275 G CA 0.124 45.099 45.100 -0.208 0.000 0.692 275 G HN 0.189 nan 8.290 nan 0.000 0.492 276 R N 0.259 120.591 120.500 -0.279 0.000 2.066 276 R HA 0.137 4.476 4.340 -0.001 0.000 0.232 276 R C 1.717 177.649 176.300 -0.612 0.000 1.131 276 R CA 2.189 58.033 56.100 -0.427 0.000 0.955 276 R CB -0.540 29.494 30.300 -0.443 0.000 0.851 276 R HN 0.545 nan 8.270 nan 0.000 0.432 277 Y N -1.537 118.619 120.300 -0.241 0.000 2.467 277 Y HA 0.349 4.899 4.550 -0.001 0.000 0.259 277 Y C 1.513 177.166 175.900 -0.412 0.000 1.084 277 Y CA 0.077 58.032 58.100 -0.242 0.000 1.275 277 Y CB 0.537 38.905 38.460 -0.153 0.000 1.208 277 Y HN 0.336 nan 8.280 nan 0.000 0.511 278 G N 1.437 109.858 108.800 -0.631 0.000 2.629 278 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.313 278 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.313 278 G C 0.647 175.102 174.900 -0.741 0.000 1.217 278 G CA 0.881 45.059 45.100 -1.537 0.000 0.994 278 G HN 0.183 nan 8.290 nan 0.000 0.549 279 F N 0.685 120.489 119.950 -0.245 0.000 2.407 279 F HA 0.259 4.786 4.527 -0.001 0.000 0.299 279 F C 2.114 177.819 175.800 -0.158 0.000 1.097 279 F CA 0.526 58.505 58.000 -0.036 0.000 1.422 279 F CB 0.018 39.023 39.000 0.009 0.000 1.067 279 F HN 0.134 nan 8.300 nan 0.000 0.539 280 I N 1.955 122.512 120.570 -0.021 0.000 2.781 280 I HA 0.098 4.267 4.170 -0.001 0.000 0.303 280 I C -0.061 176.040 176.117 -0.025 0.000 1.161 280 I CA -0.502 60.734 61.300 -0.107 0.000 1.341 280 I CB -1.023 36.911 38.000 -0.109 0.000 1.585 280 I HN -0.096 nan 8.210 nan 0.000 0.567 281 L N 5.679 126.926 121.223 0.040 0.000 2.455 281 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 281 L C -2.098 174.806 176.870 0.058 0.000 1.174 281 L CA -0.820 54.052 54.840 0.053 0.000 0.869 281 L CB 0.188 42.344 42.059 0.163 0.000 1.130 281 L HN 0.104 nan 8.230 nan 0.000 0.474 282 P HA 0.058 nan 4.420 nan 0.000 0.268 282 P C -0.055 177.209 177.300 -0.059 0.000 1.205 282 P CA -0.009 62.978 63.100 -0.188 0.000 0.771 282 P CB 0.494 31.936 31.700 -0.430 0.000 0.858 283 E N 1.059 121.228 120.200 -0.052 0.000 2.204 283 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 283 E C 1.594 178.112 176.600 -0.138 0.000 0.990 283 E CA 1.455 57.742 56.400 -0.188 0.000 0.821 283 E CB -0.170 29.422 29.700 -0.180 0.000 0.750 283 E HN 0.530 nan 8.360 nan 0.000 0.477 284 S N 0.350 115.986 115.700 -0.107 0.000 2.507 284 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 284 S C 1.665 176.204 174.600 -0.102 0.000 0.988 284 S CA 0.696 58.842 58.200 -0.090 0.000 0.944 284 S CB 0.041 63.191 63.200 -0.083 0.000 0.762 284 S HN 0.240 nan 8.310 nan 0.000 0.526 285 Q N -0.149 119.585 119.800 -0.109 0.000 2.319 285 Q HA 0.348 4.688 4.340 -0.001 0.000 0.209 285 Q C 1.671 177.611 176.000 -0.100 0.000 0.884 285 Q CA -0.020 55.720 55.803 -0.105 0.000 0.938 285 Q CB -0.049 28.640 28.738 -0.081 0.000 1.098 285 Q HN 0.586 nan 8.270 nan 0.000 0.517 286 I N 1.163 121.671 120.570 -0.103 0.000 2.151 286 I HA -0.386 3.783 4.170 -0.001 0.000 0.243 286 I C 2.644 178.612 176.117 -0.248 0.000 1.080 286 I CA 1.706 62.940 61.300 -0.110 0.000 1.339 286 I CB -0.212 37.708 38.000 -0.133 0.000 1.039 286 I HN 0.309 nan 8.210 nan 0.000 0.409 287 Q N 1.143 120.786 119.800 -0.262 0.000 1.993 287 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 287 Q C 2.315 178.079 176.000 -0.392 0.000 0.984 287 Q CA 2.301 57.822 55.803 -0.471 0.000 0.837 287 Q CB -0.234 28.455 28.738 -0.082 0.000 0.902 287 Q HN 0.492 nan 8.270 nan 0.000 0.423 288 A N -0.037 122.655 122.820 -0.214 0.000 1.940 288 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 288 A C 2.269 179.812 177.584 -0.068 0.000 1.176 288 A CA 2.054 53.984 52.037 -0.179 0.000 0.631 288 A CB -1.135 17.530 19.000 -0.557 0.000 0.814 288 A HN 0.569 nan 8.150 nan 0.000 0.446 289 T N -0.923 113.559 114.554 -0.119 0.000 2.708 289 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 289 T C 1.911 176.573 174.700 -0.063 0.000 1.037 289 T CA 1.592 63.673 62.100 -0.032 0.000 1.146 289 T CB -0.659 68.218 68.868 0.015 0.000 0.865 289 T HN 0.572 nan 8.240 nan 0.000 0.435 290 C N 1.396 120.563 119.300 -0.222 0.000 2.425 290 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 290 C C 2.763 177.649 174.990 -0.174 0.000 1.280 290 C CA 0.425 59.309 59.018 -0.224 0.000 1.744 290 C CB -1.008 26.204 27.740 -0.880 0.000 1.989 290 C HN 0.630 nan 8.230 nan 0.000 0.491 291 E N 0.910 120.973 120.200 -0.229 0.000 2.072 291 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 291 E C 2.239 178.894 176.600 0.091 0.000 0.985 291 E CA 1.454 57.879 56.400 0.042 0.000 0.801 291 E CB -0.247 29.530 29.700 0.129 0.000 0.750 291 E HN 0.793 nan 8.360 nan 0.000 0.452 292 E N 0.459 120.717 120.200 0.096 0.000 2.150 292 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 292 E C 1.754 178.340 176.600 -0.022 0.000 0.985 292 E CA 1.402 57.825 56.400 0.039 0.000 0.814 292 E CB -0.273 29.490 29.700 0.105 0.000 0.752 292 E HN 0.022 nan 8.360 nan 0.000 0.466 293 T N 1.145 115.674 114.554 -0.042 0.000 2.867 293 T HA -0.062 4.287 4.350 -0.001 0.000 0.268 293 T C 1.803 176.495 174.700 -0.013 0.000 1.057 293 T CA 1.142 63.140 62.100 -0.169 0.000 1.136 293 T CB -0.065 68.489 68.868 -0.523 0.000 0.874 293 T HN 0.125 nan 8.240 nan 0.000 0.466 294 M N 1.034 120.772 119.600 0.229 0.000 2.149 294 M HA 0.006 4.486 4.480 -0.001 0.000 0.261 294 M C 2.207 178.641 176.300 0.223 0.000 1.064 294 M CA 1.356 56.871 55.300 0.358 0.000 1.102 294 M CB -1.231 31.583 32.600 0.355 0.000 1.369 294 M HN 0.309 nan 8.290 nan 0.000 0.408 295 L N -0.737 120.564 121.223 0.129 0.000 2.083 295 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 295 L C 2.726 179.666 176.870 0.116 0.000 1.083 295 L CA 1.142 56.046 54.840 0.106 0.000 0.752 295 L CB -1.135 40.942 42.059 0.030 0.000 0.899 295 L HN 0.245 nan 8.230 nan 0.000 0.433 296 A N 0.552 123.404 122.820 0.054 0.000 1.873 296 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 296 A C 2.221 179.889 177.584 0.140 0.000 1.186 296 A CA 1.279 53.356 52.037 0.066 0.000 0.616 296 A CB -0.464 18.583 19.000 0.078 0.000 0.823 296 A HN 0.255 nan 8.150 nan 0.000 0.442 297 I N -0.021 120.606 120.570 0.094 0.000 2.226 297 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 297 I C 2.220 178.459 176.117 0.203 0.000 1.100 297 I CA 1.710 63.063 61.300 0.090 0.000 1.374 297 I CB -1.124 36.966 38.000 0.150 0.000 1.057 297 I HN 0.386 nan 8.210 nan 0.000 0.413 298 K N -0.320 120.247 120.400 0.278 0.000 2.155 298 K HA -0.194 4.126 4.320 -0.001 0.000 0.203 298 K C 2.211 178.974 176.600 0.272 0.000 1.052 298 K CA 1.066 57.570 56.287 0.361 0.000 0.948 298 K CB -0.298 32.471 32.500 0.449 0.000 0.728 298 K HN 0.218 nan 8.250 nan 0.000 0.448 299 Y N 1.356 121.732 120.300 0.126 0.000 2.181 299 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 299 Y C 1.968 177.894 175.900 0.042 0.000 1.146 299 Y CA 1.057 59.202 58.100 0.076 0.000 1.164 299 Y CB 0.009 38.473 38.460 0.006 0.000 0.982 299 Y HN -0.244 nan 8.280 nan 0.000 0.515 300 V N -0.615 119.410 119.914 0.186 0.000 2.307 300 V HA -0.320 3.800 4.120 -0.001 0.000 0.245 300 V C 2.239 178.339 176.094 0.010 0.000 1.045 300 V CA 2.395 64.743 62.300 0.080 0.000 1.024 300 V CB -1.126 30.742 31.823 0.075 0.000 0.651 300 V HN 0.452 nan 8.190 nan 0.000 0.449 301 T N 0.355 114.888 114.554 -0.034 0.000 2.684 301 T HA -0.264 4.086 4.350 -0.001 0.000 0.267 301 T C 1.833 176.295 174.700 -0.397 0.000 1.036 301 T CA 2.164 64.130 62.100 -0.224 0.000 1.148 301 T CB -0.514 68.155 68.868 -0.333 0.000 0.863 301 T HN 0.554 nan 8.240 nan 0.000 0.436 302 N N 0.127 118.600 118.700 -0.378 0.000 2.120 302 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 302 N C 1.667 177.133 175.510 -0.075 0.000 1.024 302 N CA 1.295 54.272 53.050 -0.122 0.000 0.852 302 N CB -0.414 38.162 38.487 0.148 0.000 1.003 302 N HN 0.514 nan 8.380 nan 0.000 0.424 303 Y N 0.290 120.450 120.300 -0.235 0.000 2.181 303 Y HA -0.154 4.396 4.550 -0.001 0.000 0.288 303 Y C 2.087 177.912 175.900 -0.125 0.000 1.146 303 Y CA 1.510 59.502 58.100 -0.181 0.000 1.164 303 Y CB -0.405 37.889 38.460 -0.276 0.000 0.982 303 Y HN -0.047 nan 8.280 nan 0.000 0.515 304 V N 0.612 120.475 119.914 -0.085 0.000 2.392 304 V HA -0.342 3.777 4.120 -0.001 0.000 0.249 304 V C 2.483 178.521 176.094 -0.093 0.000 1.059 304 V CA 1.916 64.117 62.300 -0.165 0.000 1.051 304 V CB -0.745 31.021 31.823 -0.096 0.000 0.658 304 V HN 0.491 nan 8.190 nan 0.000 0.455 305 L N 0.293 121.455 121.223 -0.101 0.000 2.131 305 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 305 L C 2.284 179.114 176.870 -0.066 0.000 1.092 305 L CA 1.720 56.522 54.840 -0.063 0.000 0.759 305 L CB -0.743 41.301 42.059 -0.026 0.000 0.903 305 L HN 0.519 nan 8.230 nan 0.000 0.435 306 G N -2.784 105.952 108.800 -0.105 0.000 2.985 306 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.209 306 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.209 306 G C 0.723 175.353 174.900 -0.450 0.000 1.165 306 G CA -0.101 44.865 45.100 -0.223 0.000 0.776 306 G HN 0.481 nan 8.290 nan 0.000 0.541 307 H N -0.066 118.863 119.070 -0.236 0.000 2.674 307 H HA 0.305 4.861 4.556 -0.001 0.000 0.235 307 H C 0.157 175.485 175.328 -0.000 0.000 1.330 307 H CA -0.434 55.532 56.048 -0.137 0.000 1.052 307 H CB 0.418 30.058 29.762 -0.202 0.000 1.954 307 H HN 0.128 nan 8.280 nan 0.000 0.566 308 L N 0.000 121.248 121.223 0.042 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 308 L CA 0.000 54.874 54.840 0.056 0.000 0.813 308 L CB 0.000 42.070 42.059 0.019 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502