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 1xre_1_B DATA FIRST_RESID 3 DATA SEQUENCE SFQLPKLSYD YDELEPYIDS NTLSIHHGKH HATYVNNLNA ALENYSELHN DATA SEQUENCE KSLEELLCNL ETLPKEIVTA VRNNGGGHYC HSLFWEVMSP RGGGEPNGDV DATA SEQUENCE AKVIDYYFNT FDNLKDQLSK AAISRFGSGY GWLVLDGEEL SVMSTPNQDT DATA SEQUENCE PLQEGKIPLL VIDVWEHAYY LKYQNRRPEF VTNWWHTVNW DRVNEKYLQA DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.517 174.600 -0.139 0.000 1.055 3 S CA 0.000 58.128 58.200 -0.121 0.000 1.107 3 S CB 0.000 63.122 63.200 -0.131 0.000 0.593 4 F N 3.012 122.994 119.950 0.054 0.000 2.595 4 F HA 0.346 4.873 4.527 0.001 0.000 0.359 4 F C 1.334 177.122 175.800 -0.020 0.000 1.147 4 F CA 0.592 58.630 58.000 0.064 0.000 1.341 4 F CB 0.509 39.554 39.000 0.077 0.000 1.104 4 F HN 0.309 nan 8.300 nan 0.000 0.603 5 Q N 2.516 122.432 119.800 0.193 0.000 2.394 5 Q HA 0.421 4.761 4.340 0.001 0.000 0.273 5 Q C -1.257 174.754 176.000 0.019 0.000 1.089 5 Q CA -1.454 54.388 55.803 0.064 0.000 0.812 5 Q CB 2.877 31.660 28.738 0.075 0.000 1.353 5 Q HN 0.506 nan 8.270 nan 0.000 0.438 6 L N 4.198 125.366 121.223 -0.092 0.000 2.477 6 L HA 0.220 4.560 4.340 0.001 0.000 0.272 6 L C -2.169 174.702 176.870 0.001 0.000 1.157 6 L CA -0.787 53.944 54.840 -0.181 0.000 0.889 6 L CB 0.190 42.069 42.059 -0.300 0.000 1.158 6 L HN 0.411 nan 8.230 nan 0.000 0.473 7 P HA 0.120 nan 4.420 nan 0.000 0.274 7 P C -1.130 176.285 177.300 0.192 0.000 1.231 7 P CA -0.531 62.683 63.100 0.190 0.000 0.790 7 P CB 0.644 32.517 31.700 0.287 0.000 0.951 8 K N 1.401 121.843 120.400 0.069 0.000 2.326 8 K HA 0.177 4.497 4.320 0.001 0.000 0.275 8 K C 0.037 176.523 176.600 -0.190 0.000 1.018 8 K CA -0.547 55.706 56.287 -0.056 0.000 0.962 8 K CB 0.143 32.598 32.500 -0.074 0.000 0.953 8 K HN 0.268 nan 8.250 nan 0.000 0.475 9 L N 2.248 123.188 121.223 -0.472 0.000 2.436 9 L HA 0.048 4.389 4.340 0.001 0.000 0.265 9 L C 1.052 177.593 176.870 -0.548 0.000 1.168 9 L CA 0.780 55.200 54.840 -0.700 0.000 0.815 9 L CB 1.427 42.840 42.059 -1.075 0.000 1.109 9 L HN 0.682 nan 8.230 nan 0.000 0.462 10 S N 1.387 116.733 115.700 -0.591 0.000 2.607 10 S HA 0.094 4.565 4.470 0.001 0.000 0.224 10 S C -0.781 173.739 174.600 -0.133 0.000 0.969 10 S CA 0.199 58.249 58.200 -0.250 0.000 0.927 10 S CB -0.590 62.602 63.200 -0.014 0.000 0.772 10 S HN 0.524 nan 8.310 nan 0.000 0.533 11 Y N -1.910 118.315 120.300 -0.125 0.000 2.624 11 Y HA 0.596 5.146 4.550 0.000 0.000 0.334 11 Y C -1.058 174.735 175.900 -0.180 0.000 1.155 11 Y CA -2.054 55.979 58.100 -0.112 0.000 1.046 11 Y CB 0.138 38.559 38.460 -0.064 0.000 1.316 11 Y HN -0.246 nan 8.280 nan 0.000 0.457 12 D N 0.451 120.866 120.400 0.025 0.000 2.360 12 D HA 0.036 4.676 4.640 0.001 0.000 0.242 12 D C 0.527 176.861 176.300 0.057 0.000 1.184 12 D CA -0.034 53.913 54.000 -0.088 0.000 0.930 12 D CB 0.514 41.291 40.800 -0.039 0.000 1.161 12 D HN 0.661 nan 8.370 nan 0.000 0.447 13 Y N 0.422 120.720 120.300 -0.002 0.000 2.483 13 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 13 Y C 1.680 177.613 175.900 0.055 0.000 1.143 13 Y CA 0.852 58.962 58.100 0.016 0.000 1.289 13 Y CB -0.443 38.011 38.460 -0.009 0.000 0.983 13 Y HN 0.372 nan 8.280 nan 0.000 0.556 14 D N -1.125 119.385 120.400 0.183 0.000 2.349 14 D HA -0.040 4.600 4.640 0.001 0.000 0.214 14 D C 1.003 177.351 176.300 0.080 0.000 1.063 14 D CA 0.240 54.309 54.000 0.114 0.000 0.847 14 D CB -0.422 40.423 40.800 0.075 0.000 0.933 14 D HN 0.342 nan 8.370 nan 0.000 0.513 15 E N 0.038 120.296 120.200 0.097 0.000 2.442 15 E HA 0.127 4.477 4.350 0.001 0.000 0.195 15 E C 1.481 178.062 176.600 -0.032 0.000 1.030 15 E CA 0.077 56.498 56.400 0.034 0.000 0.869 15 E CB 0.346 30.081 29.700 0.059 0.000 0.857 15 E HN 0.362 nan 8.360 nan 0.000 0.505 16 L N 1.116 122.338 121.223 -0.001 0.000 2.592 16 L HA 0.092 4.432 4.340 0.001 0.000 0.227 16 L C 0.631 177.556 176.870 0.092 0.000 1.127 16 L CA -0.002 54.858 54.840 0.033 0.000 0.884 16 L CB 0.052 42.141 42.059 0.049 0.000 1.065 16 L HN -0.042 nan 8.230 nan 0.000 0.457 17 E N 2.024 122.237 120.200 0.021 0.000 2.437 17 E HA -0.011 4.340 4.350 0.001 0.000 0.263 17 E C -1.496 174.940 176.600 -0.273 0.000 1.030 17 E CA -0.874 55.485 56.400 -0.069 0.000 0.934 17 E CB 0.602 30.277 29.700 -0.042 0.000 0.943 17 E HN 0.044 nan 8.360 nan 0.000 0.444 18 P HA 0.023 nan 4.420 nan 0.000 0.257 18 P C 0.335 177.516 177.300 -0.197 0.000 1.281 18 P CA 0.455 63.365 63.100 -0.317 0.000 0.826 18 P CB 0.084 31.604 31.700 -0.300 0.000 1.237 19 Y N 0.552 120.963 120.300 0.185 0.000 2.243 19 Y HA 0.147 4.698 4.550 0.000 0.000 0.293 19 Y C 1.603 177.749 175.900 0.409 0.000 1.124 19 Y CA 0.426 58.705 58.100 0.298 0.000 1.159 19 Y CB -0.356 38.243 38.460 0.232 0.000 1.008 19 Y HN -0.152 nan 8.280 nan 0.000 0.527 20 I N 2.096 122.927 120.570 0.435 0.000 2.447 20 I HA 0.152 4.323 4.170 0.001 0.000 0.287 20 I C -0.859 175.406 176.117 0.248 0.000 1.023 20 I CA -1.214 60.340 61.300 0.424 0.000 1.083 20 I CB 1.332 39.623 38.000 0.485 0.000 1.245 20 I HN 0.103 nan 8.210 nan 0.000 0.434 21 D N 4.383 124.895 120.400 0.187 0.000 2.423 21 D HA -0.047 4.594 4.640 0.001 0.000 0.238 21 D C 1.117 177.485 176.300 0.114 0.000 1.142 21 D CA -0.120 53.941 54.000 0.102 0.000 0.884 21 D CB 1.230 42.060 40.800 0.049 0.000 1.199 21 D HN 0.612 nan 8.370 nan 0.000 0.438 22 S N 1.928 117.677 115.700 0.082 0.000 2.383 22 S HA -0.274 4.196 4.470 0.001 0.000 0.227 22 S C 1.582 176.200 174.600 0.030 0.000 1.026 22 S CA 1.023 59.273 58.200 0.083 0.000 0.981 22 S CB -0.489 62.763 63.200 0.086 0.000 0.818 22 S HN 0.569 nan 8.310 nan 0.000 0.472 23 N N 1.735 120.450 118.700 0.025 0.000 2.069 23 N HA -0.094 4.646 4.740 0.001 0.000 0.191 23 N C 1.714 177.229 175.510 0.007 0.000 1.031 23 N CA 2.194 55.245 53.050 0.001 0.000 0.852 23 N CB -1.084 37.410 38.487 0.012 0.000 1.018 23 N HN 0.517 nan 8.380 nan 0.000 0.423 24 T N 1.068 115.661 114.554 0.065 0.000 2.652 24 T HA -0.093 4.257 4.350 0.001 0.000 0.267 24 T C 1.930 176.730 174.700 0.167 0.000 1.039 24 T CA 0.854 63.031 62.100 0.129 0.000 1.153 24 T CB -0.419 68.556 68.868 0.178 0.000 0.863 24 T HN 0.189 nan 8.240 nan 0.000 0.428 25 L N 1.272 122.579 121.223 0.140 0.000 2.042 25 L HA -0.179 4.162 4.340 0.001 0.000 0.210 25 L C 2.870 179.574 176.870 -0.276 0.000 1.076 25 L CA 1.878 56.775 54.840 0.094 0.000 0.749 25 L CB -0.546 41.600 42.059 0.145 0.000 0.893 25 L HN 0.446 nan 8.230 nan 0.000 0.432 26 S N -0.245 115.122 115.700 -0.554 0.000 2.356 26 S HA -0.186 4.285 4.470 0.001 0.000 0.223 26 S C 1.851 176.212 174.600 -0.398 0.000 1.032 26 S CA 1.177 58.751 58.200 -1.044 0.000 1.005 26 S CB -0.688 62.103 63.200 -0.681 0.000 0.867 26 S HN 0.426 nan 8.310 nan 0.000 0.449 27 I N 1.256 121.752 120.570 -0.122 0.000 2.286 27 I HA -0.142 4.028 4.170 0.001 0.000 0.245 27 I C 2.860 179.099 176.117 0.204 0.000 1.104 27 I CA 1.726 63.041 61.300 0.024 0.000 1.397 27 I CB -0.617 37.424 38.000 0.069 0.000 1.072 27 I HN 0.456 nan 8.210 nan 0.000 0.417 28 H N -0.119 119.048 119.070 0.161 0.000 2.353 28 H HA -0.246 4.311 4.556 0.001 0.000 0.300 28 H C 2.467 178.039 175.328 0.406 0.000 1.090 28 H CA 1.774 58.004 56.048 0.304 0.000 1.327 28 H CB 0.126 30.160 29.762 0.454 0.000 1.383 28 H HN 0.360 nan 8.280 nan 0.000 0.508 29 H N -0.600 118.587 119.070 0.194 0.000 2.317 29 H HA -0.034 4.522 4.556 0.001 0.000 0.304 29 H C 2.196 177.584 175.328 0.102 0.000 1.067 29 H CA 1.336 57.443 56.048 0.097 0.000 1.352 29 H CB -0.124 29.454 29.762 -0.307 0.000 1.398 29 H HN 0.474 nan 8.280 nan 0.000 0.510 30 G N -0.148 108.656 108.800 0.006 0.000 2.551 30 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 30 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 30 G C 1.590 176.436 174.900 -0.090 0.000 1.137 30 G CA 0.115 45.184 45.100 -0.051 0.000 0.798 30 G HN 0.327 nan 8.290 nan 0.000 0.536 31 K N -1.128 119.226 120.400 -0.076 0.000 2.309 31 K HA 0.222 4.542 4.320 0.001 0.000 0.210 31 K C 2.107 178.564 176.600 -0.238 0.000 1.114 31 K CA -0.166 56.019 56.287 -0.169 0.000 0.912 31 K CB -0.083 32.289 32.500 -0.213 0.000 1.198 31 K HN 0.104 nan 8.250 nan 0.000 0.471 32 H N 0.225 119.186 119.070 -0.181 0.000 2.270 32 H HA -0.134 4.422 4.556 0.000 0.000 0.299 32 H C 2.147 177.281 175.328 -0.324 0.000 1.077 32 H CA 1.898 57.737 56.048 -0.349 0.000 1.294 32 H CB -0.205 29.310 29.762 -0.411 0.000 1.371 32 H HN 0.350 nan 8.280 nan 0.000 0.491 33 H N 0.393 119.398 119.070 -0.108 0.000 2.321 33 H HA -0.088 4.468 4.556 0.000 0.000 0.300 33 H C 2.337 177.640 175.328 -0.043 0.000 1.087 33 H CA 0.893 56.923 56.048 -0.030 0.000 1.319 33 H CB 0.211 30.069 29.762 0.159 0.000 1.379 33 H HN 0.335 nan 8.280 nan 0.000 0.501 34 A N 0.006 122.783 122.820 -0.072 0.000 1.917 34 A HA -0.231 4.089 4.320 0.001 0.000 0.219 34 A C 2.464 179.975 177.584 -0.122 0.000 1.182 34 A CA 2.308 54.251 52.037 -0.156 0.000 0.633 34 A CB -1.155 17.741 19.000 -0.173 0.000 0.819 34 A HN 0.542 nan 8.150 nan 0.000 0.448 35 T N -1.224 113.219 114.554 -0.184 0.000 2.746 35 T HA -0.149 4.202 4.350 0.001 0.000 0.267 35 T C 1.722 176.333 174.700 -0.148 0.000 1.039 35 T CA 1.787 63.754 62.100 -0.222 0.000 1.142 35 T CB -0.446 68.203 68.868 -0.366 0.000 0.866 35 T HN 0.555 nan 8.240 nan 0.000 0.444 36 Y N 1.024 121.321 120.300 -0.006 0.000 2.181 36 Y HA -0.079 4.472 4.550 0.000 0.000 0.288 36 Y C 2.584 178.487 175.900 0.004 0.000 1.146 36 Y CA -0.054 58.064 58.100 0.030 0.000 1.164 36 Y CB -1.178 37.333 38.460 0.085 0.000 0.982 36 Y HN 0.009 nan 8.280 nan 0.000 0.515 37 V N 0.585 120.559 119.914 0.100 0.000 2.295 37 V HA -0.315 3.805 4.120 0.001 0.000 0.246 37 V C 2.012 178.103 176.094 -0.004 0.000 1.049 37 V CA 2.122 64.377 62.300 -0.076 0.000 1.024 37 V CB -0.624 31.059 31.823 -0.233 0.000 0.648 37 V HN 0.436 nan 8.190 nan 0.000 0.447 38 N N 0.821 119.515 118.700 -0.011 0.000 2.120 38 N HA -0.135 4.605 4.740 0.001 0.000 0.188 38 N C 1.625 177.157 175.510 0.036 0.000 1.024 38 N CA 1.476 54.527 53.050 0.002 0.000 0.852 38 N CB -0.632 37.838 38.487 -0.029 0.000 1.003 38 N HN 0.472 nan 8.380 nan 0.000 0.424 39 N N 0.829 119.556 118.700 0.044 0.000 2.244 39 N HA -0.073 4.667 4.740 0.001 0.000 0.183 39 N C 1.750 177.318 175.510 0.098 0.000 1.016 39 N CA 0.213 53.305 53.050 0.070 0.000 0.866 39 N CB -0.457 38.076 38.487 0.077 0.000 0.980 39 N HN 0.169 nan 8.380 nan 0.000 0.430 40 L N 1.702 122.988 121.223 0.105 0.000 1.994 40 L HA -0.077 4.264 4.340 0.001 0.000 0.208 40 L C 1.564 178.535 176.870 0.168 0.000 1.071 40 L CA 1.741 56.646 54.840 0.108 0.000 0.745 40 L CB -0.914 41.172 42.059 0.045 0.000 0.892 40 L HN 0.068 nan 8.230 nan 0.000 0.431 41 N N 0.215 119.023 118.700 0.180 0.000 2.120 41 N HA -0.153 4.587 4.740 0.001 0.000 0.188 41 N C 1.838 177.447 175.510 0.164 0.000 1.024 41 N CA 1.615 54.787 53.050 0.203 0.000 0.852 41 N CB -0.532 38.045 38.487 0.150 0.000 1.003 41 N HN 0.541 nan 8.380 nan 0.000 0.424 42 A N 0.962 123.854 122.820 0.121 0.000 1.940 42 A HA -0.030 4.291 4.320 0.001 0.000 0.219 42 A C 2.341 180.007 177.584 0.136 0.000 1.176 42 A CA 2.009 54.111 52.037 0.107 0.000 0.631 42 A CB -0.740 18.306 19.000 0.076 0.000 0.814 42 A HN 0.338 nan 8.150 nan 0.000 0.446 43 A N -0.756 122.149 122.820 0.142 0.000 1.968 43 A HA 0.122 4.442 4.320 0.001 0.000 0.217 43 A C 2.048 179.762 177.584 0.216 0.000 1.169 43 A CA 1.290 53.419 52.037 0.153 0.000 0.638 43 A CB -0.391 18.673 19.000 0.107 0.000 0.812 43 A HN 0.463 nan 8.150 nan 0.000 0.446 44 L N -1.421 119.939 121.223 0.229 0.000 2.375 44 L HA 0.002 4.343 4.340 0.001 0.000 0.215 44 L C 2.276 179.334 176.870 0.315 0.000 1.108 44 L CA 0.612 55.609 54.840 0.262 0.000 0.830 44 L CB -0.305 41.926 42.059 0.288 0.000 0.959 44 L HN 0.429 nan 8.230 nan 0.000 0.457 45 E N 1.124 121.509 120.200 0.308 0.000 2.114 45 E HA -0.269 4.082 4.350 0.001 0.000 0.199 45 E C 1.304 178.037 176.600 0.221 0.000 1.008 45 E CA 1.858 58.438 56.400 0.300 0.000 0.810 45 E CB -0.002 29.795 29.700 0.161 0.000 0.739 45 E HN 0.548 nan 8.360 nan 0.000 0.456 46 N N -1.495 117.249 118.700 0.074 0.000 2.398 46 N HA -0.001 4.740 4.740 0.001 0.000 0.188 46 N C -0.803 174.423 175.510 -0.473 0.000 1.122 46 N CA -0.014 52.920 53.050 -0.193 0.000 0.866 46 N CB 0.450 38.739 38.487 -0.330 0.000 0.970 46 N HN 0.098 nan 8.380 nan 0.000 0.462 47 Y N -0.106 120.140 120.300 -0.089 0.000 2.712 47 Y HA 0.312 4.862 4.550 0.000 0.000 0.328 47 Y C 0.871 176.549 175.900 -0.371 0.000 0.995 47 Y CA -0.751 57.255 58.100 -0.158 0.000 1.283 47 Y CB 1.076 39.469 38.460 -0.111 0.000 1.092 47 Y HN -0.046 nan 8.280 nan 0.000 0.519 48 S N 0.983 116.588 115.700 -0.159 0.000 2.423 48 S HA -0.182 4.288 4.470 0.001 0.000 0.231 48 S C 1.608 176.152 174.600 -0.093 0.000 1.014 48 S CA 1.341 59.462 58.200 -0.131 0.000 0.965 48 S CB -0.001 63.235 63.200 0.060 0.000 0.785 48 S HN 0.743 nan 8.310 nan 0.000 0.495 49 E N 1.643 121.823 120.200 -0.034 0.000 2.147 49 E HA -0.142 4.209 4.350 0.001 0.000 0.199 49 E C 1.480 178.072 176.600 -0.014 0.000 1.005 49 E CA 1.034 57.435 56.400 0.001 0.000 0.810 49 E CB -0.346 29.372 29.700 0.028 0.000 0.736 49 E HN 0.477 nan 8.360 nan 0.000 0.460 50 L N 0.007 121.185 121.223 -0.075 0.000 2.585 50 L HA 0.095 4.435 4.340 0.001 0.000 0.226 50 L C 1.452 178.333 176.870 0.018 0.000 1.113 50 L CA -0.005 54.817 54.840 -0.030 0.000 0.876 50 L CB -0.101 41.943 42.059 -0.024 0.000 1.072 50 L HN 0.172 nan 8.230 nan 0.000 0.468 51 H N 0.815 119.926 119.070 0.069 0.000 2.545 51 H HA 0.019 4.575 4.556 0.000 0.000 0.282 51 H C 1.185 176.510 175.328 -0.005 0.000 1.020 51 H CA 0.746 56.813 56.048 0.033 0.000 1.243 51 H CB 0.094 29.868 29.762 0.020 0.000 1.377 51 H HN 0.433 nan 8.280 nan 0.000 0.581 52 N N 0.464 119.233 118.700 0.116 0.000 2.184 52 N HA -0.020 4.720 4.740 0.001 0.000 0.206 52 N C 0.106 175.654 175.510 0.062 0.000 1.151 52 N CA -0.039 53.048 53.050 0.063 0.000 0.878 52 N CB 1.115 39.634 38.487 0.053 0.000 1.014 52 N HN 0.059 nan 8.380 nan 0.000 0.512 53 K N 2.234 122.688 120.400 0.090 0.000 2.350 53 K HA 0.118 4.438 4.320 0.001 0.000 0.279 53 K C 0.892 177.595 176.600 0.171 0.000 1.027 53 K CA 0.020 56.373 56.287 0.110 0.000 0.969 53 K CB 1.029 33.595 32.500 0.110 0.000 0.954 53 K HN 0.142 nan 8.250 nan 0.000 0.474 54 S N 1.812 117.607 115.700 0.159 0.000 2.624 54 S HA 0.084 4.554 4.470 0.001 0.000 0.263 54 S C 1.300 176.078 174.600 0.296 0.000 1.287 54 S CA -0.710 57.626 58.200 0.227 0.000 0.990 54 S CB 0.649 63.939 63.200 0.150 0.000 0.950 54 S HN 0.516 nan 8.310 nan 0.000 0.561 55 L N 0.975 122.415 121.223 0.362 0.000 2.017 55 L HA -0.032 4.308 4.340 0.001 0.000 0.208 55 L C 2.660 179.561 176.870 0.053 0.000 1.073 55 L CA 2.316 57.253 54.840 0.161 0.000 0.745 55 L CB -1.190 40.926 42.059 0.095 0.000 0.894 55 L HN 1.026 nan 8.230 nan 0.000 0.432 56 E N -0.664 119.576 120.200 0.067 0.000 2.085 56 E HA -0.276 4.074 4.350 0.001 0.000 0.194 56 E C 2.004 178.586 176.600 -0.030 0.000 0.994 56 E CA 1.624 58.013 56.400 -0.019 0.000 0.801 56 E CB -0.102 29.613 29.700 0.025 0.000 0.743 56 E HN 0.644 nan 8.360 nan 0.000 0.453 57 E N -0.071 120.143 120.200 0.023 0.000 2.051 57 E HA -0.210 4.140 4.350 0.001 0.000 0.192 57 E C 2.125 178.725 176.600 -0.000 0.000 0.991 57 E CA 0.911 57.320 56.400 0.015 0.000 0.799 57 E CB -0.043 29.684 29.700 0.044 0.000 0.748 57 E HN 0.183 nan 8.360 nan 0.000 0.449 58 L N 0.562 121.799 121.223 0.023 0.000 1.990 58 L HA -0.227 4.113 4.340 0.001 0.000 0.213 58 L C 2.238 179.078 176.870 -0.050 0.000 1.072 58 L CA 1.695 56.536 54.840 0.002 0.000 0.755 58 L CB -0.755 41.320 42.059 0.026 0.000 0.889 58 L HN 0.201 nan 8.230 nan 0.000 0.432 59 L N -2.303 118.866 121.223 -0.090 0.000 2.478 59 L HA -0.156 4.184 4.340 0.001 0.000 0.223 59 L C 2.190 178.971 176.870 -0.148 0.000 1.140 59 L CA 0.188 54.941 54.840 -0.145 0.000 0.842 59 L CB -0.402 41.511 42.059 -0.244 0.000 0.953 59 L HN 0.315 nan 8.230 nan 0.000 0.452 60 C N -0.177 119.053 119.300 -0.118 0.000 2.673 60 C HA 0.072 4.532 4.460 0.001 0.000 0.264 60 C C 1.173 176.118 174.990 -0.075 0.000 1.304 60 C CA 0.154 59.109 59.018 -0.105 0.000 1.727 60 C CB -1.060 26.628 27.740 -0.088 0.000 1.932 60 C HN 0.551 nan 8.230 nan 0.000 0.563 61 N N -0.120 118.543 118.700 -0.061 0.000 2.588 61 N HA 0.178 4.918 4.740 0.001 0.000 0.298 61 N C 0.666 176.148 175.510 -0.046 0.000 1.718 61 N CA -0.266 52.756 53.050 -0.046 0.000 0.888 61 N CB 0.296 38.764 38.487 -0.032 0.000 1.389 61 N HN -0.042 nan 8.380 nan 0.000 0.491 62 L N 1.170 122.360 121.223 -0.055 0.000 2.043 62 L HA -0.149 4.191 4.340 0.001 0.000 0.212 62 L C 2.053 178.895 176.870 -0.047 0.000 1.075 62 L CA 1.785 56.593 54.840 -0.052 0.000 0.752 62 L CB -0.628 41.399 42.059 -0.054 0.000 0.891 62 L HN 0.413 nan 8.230 nan 0.000 0.432 63 E N -0.919 119.256 120.200 -0.042 0.000 2.339 63 E HA -0.237 4.114 4.350 0.001 0.000 0.201 63 E C 1.793 178.372 176.600 -0.034 0.000 1.015 63 E CA 1.731 58.110 56.400 -0.035 0.000 0.841 63 E CB -0.205 29.476 29.700 -0.032 0.000 0.754 63 E HN 0.677 nan 8.360 nan 0.000 0.508 64 T N -2.245 112.287 114.554 -0.037 0.000 3.023 64 T HA 0.181 4.531 4.350 0.001 0.000 0.253 64 T C 0.989 175.661 174.700 -0.046 0.000 1.038 64 T CA -0.253 61.827 62.100 -0.034 0.000 0.962 64 T CB 0.027 68.879 68.868 -0.027 0.000 1.018 64 T HN -0.106 nan 8.240 nan 0.000 0.521 65 L N 1.953 123.137 121.223 -0.064 0.000 2.453 65 L HA 0.422 4.763 4.340 0.001 0.000 0.261 65 L C -2.078 174.718 176.870 -0.123 0.000 1.179 65 L CA -2.469 52.309 54.840 -0.104 0.000 0.813 65 L CB -0.211 41.778 42.059 -0.117 0.000 1.110 65 L HN -0.015 nan 8.230 nan 0.000 0.466 66 P HA -0.016 nan 4.420 nan 0.000 0.264 66 P C -0.066 177.153 177.300 -0.135 0.000 1.183 66 P CA -0.107 62.888 63.100 -0.176 0.000 0.763 66 P CB 0.382 31.871 31.700 -0.352 0.000 0.807 67 K N 2.462 122.825 120.400 -0.062 0.000 2.209 67 K HA -0.145 4.175 4.320 0.001 0.000 0.204 67 K C 1.294 177.876 176.600 -0.030 0.000 1.048 67 K CA 1.483 57.747 56.287 -0.038 0.000 0.940 67 K CB -0.219 32.273 32.500 -0.013 0.000 0.729 67 K HN 0.493 nan 8.250 nan 0.000 0.451 68 E N 0.406 120.593 120.200 -0.021 0.000 2.338 68 E HA -0.093 4.258 4.350 0.001 0.000 0.197 68 E C 1.665 178.263 176.600 -0.004 0.000 1.007 68 E CA 0.802 57.214 56.400 0.019 0.000 0.849 68 E CB -0.146 29.614 29.700 0.101 0.000 0.774 68 E HN 0.578 nan 8.360 nan 0.000 0.506 69 I N -4.327 116.189 120.570 -0.090 0.000 4.338 69 I HA 0.247 4.417 4.170 0.001 0.000 0.329 69 I C 1.473 177.545 176.117 -0.075 0.000 1.378 69 I CA -0.148 61.100 61.300 -0.087 0.000 1.170 69 I CB 0.477 38.370 38.000 -0.179 0.000 1.206 69 I HN -0.101 nan 8.210 nan 0.000 0.432 70 V N 1.970 121.840 119.914 -0.073 0.000 2.332 70 V HA -0.244 3.877 4.120 0.001 0.000 0.248 70 V C 2.377 178.458 176.094 -0.022 0.000 1.055 70 V CA 3.281 65.548 62.300 -0.055 0.000 1.038 70 V CB -0.459 31.335 31.823 -0.049 0.000 0.651 70 V HN 0.645 nan 8.190 nan 0.000 0.450 71 T N 0.579 115.130 114.554 -0.004 0.000 2.746 71 T HA -0.097 4.254 4.350 0.001 0.000 0.267 71 T C 2.013 176.733 174.700 0.035 0.000 1.039 71 T CA 1.575 63.686 62.100 0.019 0.000 1.142 71 T CB -0.585 68.300 68.868 0.029 0.000 0.866 71 T HN 0.690 nan 8.240 nan 0.000 0.444 72 A N 0.856 123.696 122.820 0.034 0.000 1.940 72 A HA -0.053 4.267 4.320 0.001 0.000 0.219 72 A C 2.547 180.159 177.584 0.047 0.000 1.176 72 A CA 1.347 53.416 52.037 0.054 0.000 0.631 72 A CB -0.872 18.161 19.000 0.055 0.000 0.814 72 A HN 0.378 nan 8.150 nan 0.000 0.446 73 V N -0.270 119.654 119.914 0.016 0.000 2.407 73 V HA -0.166 3.954 4.120 0.001 0.000 0.245 73 V C 2.586 178.675 176.094 -0.007 0.000 1.041 73 V CA 1.899 64.200 62.300 0.002 0.000 1.040 73 V CB -0.749 31.062 31.823 -0.021 0.000 0.671 73 V HN 0.678 nan 8.190 nan 0.000 0.455 74 R N 0.529 121.025 120.500 -0.007 0.000 2.083 74 R HA -0.206 4.135 4.340 0.001 0.000 0.237 74 R C 2.149 178.454 176.300 0.009 0.000 1.137 74 R CA 2.220 58.314 56.100 -0.010 0.000 0.951 74 R CB -0.236 30.064 30.300 -0.001 0.000 0.851 74 R HN 0.495 nan 8.270 nan 0.000 0.434 75 N N 0.345 119.071 118.700 0.044 0.000 2.135 75 N HA -0.080 4.660 4.740 0.001 0.000 0.186 75 N C 1.272 176.804 175.510 0.035 0.000 1.027 75 N CA 1.231 54.328 53.050 0.078 0.000 0.849 75 N CB -0.319 38.251 38.487 0.140 0.000 1.002 75 N HN 0.326 nan 8.380 nan 0.000 0.425 76 N N 0.032 118.780 118.700 0.079 0.000 2.336 76 N HA 0.023 4.763 4.740 0.001 0.000 0.177 76 N C 1.790 177.327 175.510 0.045 0.000 1.018 76 N CA 0.769 53.894 53.050 0.125 0.000 0.878 76 N CB -0.287 38.309 38.487 0.182 0.000 0.997 76 N HN 0.211 nan 8.380 nan 0.000 0.433 77 G N 0.947 109.746 108.800 -0.002 0.000 2.446 77 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 77 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 77 G C 1.588 176.473 174.900 -0.025 0.000 1.168 77 G CA 1.224 46.294 45.100 -0.050 0.000 0.771 77 G HN 0.382 nan 8.290 nan 0.000 0.551 78 G N 0.950 109.722 108.800 -0.048 0.000 2.491 78 G HA2 -0.042 3.918 3.960 0.001 0.000 0.218 78 G HA3 -0.042 3.918 3.960 0.001 0.000 0.218 78 G C 1.834 176.670 174.900 -0.106 0.000 1.180 78 G CA 1.509 46.577 45.100 -0.054 0.000 0.774 78 G HN 0.645 nan 8.290 nan 0.000 0.562 79 G N -0.167 108.460 108.800 -0.288 0.000 2.440 79 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 79 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 79 G C 1.672 176.539 174.900 -0.054 0.000 1.154 79 G CA 1.517 46.282 45.100 -0.558 0.000 0.767 79 G HN 0.553 nan 8.290 nan 0.000 0.552 80 H N -0.716 118.346 119.070 -0.014 0.000 2.357 80 H HA -0.094 4.462 4.556 0.000 0.000 0.301 80 H C 2.081 177.447 175.328 0.062 0.000 1.082 80 H CA 1.429 57.571 56.048 0.157 0.000 1.342 80 H CB -0.581 29.251 29.762 0.117 0.000 1.389 80 H HN 0.390 nan 8.280 nan 0.000 0.511 81 Y N 0.066 120.285 120.300 -0.134 0.000 2.114 81 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 81 Y C 2.686 178.460 175.900 -0.209 0.000 1.143 81 Y CA 2.051 60.032 58.100 -0.197 0.000 1.135 81 Y CB -0.759 37.608 38.460 -0.155 0.000 0.980 81 Y HN 0.305 nan 8.280 nan 0.000 0.499 82 C N -0.259 118.923 119.300 -0.196 0.000 2.446 82 C HA -0.134 4.327 4.460 0.001 0.000 0.277 82 C C 2.425 177.001 174.990 -0.689 0.000 1.275 82 C CA 1.440 60.142 59.018 -0.526 0.000 1.727 82 C CB -1.526 25.622 27.740 -0.986 0.000 2.010 82 C HN 0.639 nan 8.230 nan 0.000 0.486 83 H N 0.264 118.977 119.070 -0.595 0.000 2.395 83 H HA -0.061 4.495 4.556 0.000 0.000 0.299 83 H C 2.489 177.295 175.328 -0.870 0.000 1.070 83 H CA 1.772 57.288 56.048 -0.888 0.000 1.356 83 H CB -0.153 28.956 29.762 -1.089 0.000 1.401 83 H HN 0.318 nan 8.280 nan 0.000 0.524 84 S N 0.299 115.811 115.700 -0.313 0.000 2.368 84 S HA -0.124 4.346 4.470 0.001 0.000 0.225 84 S C 2.140 176.662 174.600 -0.130 0.000 1.030 84 S CA 0.809 59.009 58.200 0.001 0.000 0.999 84 S CB -0.254 62.931 63.200 -0.026 0.000 0.844 84 S HN 0.320 nan 8.310 nan 0.000 0.459 85 L N 0.086 121.117 121.223 -0.320 0.000 2.027 85 L HA -0.101 4.239 4.340 0.001 0.000 0.206 85 L C 2.235 179.038 176.870 -0.112 0.000 1.074 85 L CA 1.584 56.287 54.840 -0.228 0.000 0.745 85 L CB -0.437 41.439 42.059 -0.305 0.000 0.898 85 L HN 0.294 nan 8.230 nan 0.000 0.433 86 F N 0.234 119.927 119.950 -0.427 0.000 2.091 86 F HA -0.281 4.246 4.527 0.001 0.000 0.299 86 F C 2.033 177.786 175.800 -0.077 0.000 1.103 86 F CA 1.737 59.519 58.000 -0.363 0.000 1.228 86 F CB -0.804 37.797 39.000 -0.665 0.000 0.984 86 F HN 0.120 nan 8.300 nan 0.000 0.477 87 W N 0.932 122.274 121.300 0.070 0.000 2.388 87 W HA -0.138 4.522 4.660 0.000 0.000 0.294 87 W C 2.380 178.937 176.519 0.063 0.000 1.212 87 W CA 0.735 58.106 57.345 0.045 0.000 1.271 87 W CB -0.651 28.863 29.460 0.091 0.000 1.126 87 W HN 0.195 nan 8.180 nan 0.000 0.535 88 E N 1.143 121.478 120.200 0.226 0.000 2.371 88 E HA -0.103 4.248 4.350 0.001 0.000 0.194 88 E C 1.747 178.390 176.600 0.072 0.000 1.012 88 E CA 1.286 57.775 56.400 0.148 0.000 0.860 88 E CB -0.516 29.244 29.700 0.101 0.000 0.811 88 E HN 0.328 nan 8.360 nan 0.000 0.502 89 V N -1.447 118.478 119.914 0.019 0.000 3.633 89 V HA 0.282 4.402 4.120 0.001 0.000 0.283 89 V C 0.696 176.678 176.094 -0.185 0.000 1.305 89 V CA -0.079 62.175 62.300 -0.076 0.000 1.153 89 V CB -0.816 30.976 31.823 -0.053 0.000 0.950 89 V HN 0.089 nan 8.190 nan 0.000 0.432 90 M N 0.665 120.197 119.600 -0.114 0.000 2.664 90 M HA 0.705 5.185 4.480 0.001 0.000 0.314 90 M C -0.414 175.768 176.300 -0.197 0.000 1.200 90 M CA -0.264 54.901 55.300 -0.225 0.000 0.916 90 M CB 2.235 34.702 32.600 -0.223 0.000 1.717 90 M HN 0.171 nan 8.290 nan 0.000 0.470 91 S N 0.148 115.647 115.700 -0.335 0.000 2.542 91 S HA 0.451 4.921 4.470 0.001 0.000 0.276 91 S C -2.388 172.034 174.600 -0.298 0.000 1.148 91 S CA -1.048 56.957 58.200 -0.325 0.000 0.886 91 S CB 1.577 64.692 63.200 -0.140 0.000 1.109 91 S HN 0.473 nan 8.310 nan 0.000 0.458 92 P HA -0.041 nan 4.420 nan 0.000 0.221 92 P C 0.559 177.828 177.300 -0.051 0.000 1.145 92 P CA 0.956 63.982 63.100 -0.123 0.000 0.795 92 P CB -0.035 31.615 31.700 -0.084 0.000 0.775 93 R N -0.566 119.900 120.500 -0.056 0.000 2.334 93 R HA 0.260 4.600 4.340 0.001 0.000 0.220 93 R C 1.501 177.779 176.300 -0.038 0.000 0.917 93 R CA -0.055 56.029 56.100 -0.026 0.000 1.073 93 R CB -0.047 30.248 30.300 -0.009 0.000 1.056 93 R HN 0.169 nan 8.270 nan 0.000 0.506 94 G N 0.207 108.954 108.800 -0.090 0.000 2.553 94 G HA2 0.481 4.441 3.960 0.001 0.000 0.278 94 G HA3 0.481 4.441 3.960 0.001 0.000 0.278 94 G C 0.210 175.056 174.900 -0.091 0.000 1.349 94 G CA 0.251 45.271 45.100 -0.134 0.000 1.037 94 G HN 0.334 nan 8.290 nan 0.000 0.508 95 G N -2.803 105.930 108.800 -0.111 0.000 2.566 95 G HA2 0.535 4.495 3.960 0.001 0.000 0.599 95 G HA3 0.535 4.495 3.960 0.001 0.000 0.599 95 G C 0.716 175.710 174.900 0.156 0.000 1.292 95 G CA 0.387 45.481 45.100 -0.010 0.000 0.922 95 G HN 2.807 nan 8.290 nan 0.000 0.514 96 G N -1.006 107.891 108.800 0.162 0.000 2.598 96 G HA2 0.203 4.163 3.960 0.001 0.000 0.244 96 G HA3 0.203 4.163 3.960 0.001 0.000 0.244 96 G C -0.028 174.878 174.900 0.009 0.000 1.302 96 G CA 0.641 45.803 45.100 0.104 0.000 0.903 96 G HN 1.526 nan 8.290 nan 0.000 0.575 97 E N 1.467 121.536 120.200 -0.218 0.000 2.349 97 E HA 0.430 4.780 4.350 0.001 0.000 0.265 97 E C -2.013 173.979 176.600 -1.013 0.000 1.064 97 E CA -1.359 54.648 56.400 -0.655 0.000 0.886 97 E CB 0.686 30.163 29.700 -0.371 0.000 1.036 97 E HN 0.313 nan 8.360 nan 0.000 0.413 98 P HA 0.028 nan 4.420 nan 0.000 0.272 98 P C -0.519 176.302 177.300 -0.799 0.000 1.230 98 P CA -0.129 61.845 63.100 -1.877 0.000 0.788 98 P CB 0.490 31.069 31.700 -1.868 0.000 0.949 99 N N -1.102 117.311 118.700 -0.477 0.000 3.002 99 N HA 0.657 5.397 4.740 0.001 0.000 0.331 99 N C 0.348 175.784 175.510 -0.122 0.000 1.384 99 N CA -0.329 52.593 53.050 -0.212 0.000 0.780 99 N CB -0.049 38.380 38.487 -0.097 0.000 1.492 99 N HN 0.636 nan 8.380 nan 0.000 0.608 100 G N -0.432 108.334 108.800 -0.055 0.000 2.601 100 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 100 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 100 G C -0.161 174.730 174.900 -0.015 0.000 1.289 100 G CA 0.539 45.634 45.100 -0.007 0.000 0.920 100 G HN 0.688 nan 8.290 nan 0.000 0.571 101 D N -0.797 119.622 120.400 0.032 0.000 2.183 101 D HA -0.023 4.617 4.640 0.001 0.000 0.203 101 D C 2.544 178.813 176.300 -0.051 0.000 0.969 101 D CA 1.202 55.226 54.000 0.039 0.000 0.842 101 D CB -0.182 40.703 40.800 0.142 0.000 0.957 101 D HN 0.312 nan 8.370 nan 0.000 0.484 102 V N 1.009 120.864 119.914 -0.099 0.000 2.626 102 V HA -0.173 3.947 4.120 0.001 0.000 0.252 102 V C 2.228 178.218 176.094 -0.173 0.000 1.067 102 V CA 1.739 63.886 62.300 -0.255 0.000 1.081 102 V CB -0.333 31.419 31.823 -0.120 0.000 0.686 102 V HN 0.158 nan 8.190 nan 0.000 0.468 103 A N -0.350 122.370 122.820 -0.168 0.000 1.972 103 A HA -0.198 4.122 4.320 0.001 0.000 0.219 103 A C 2.108 179.646 177.584 -0.078 0.000 1.169 103 A CA 1.929 53.852 52.037 -0.191 0.000 0.635 103 A CB -0.397 18.457 19.000 -0.243 0.000 0.810 103 A HN 0.530 nan 8.150 nan 0.000 0.446 104 K N -0.412 119.957 120.400 -0.051 0.000 2.116 104 K HA 0.047 4.367 4.320 0.001 0.000 0.203 104 K C 1.702 178.333 176.600 0.051 0.000 1.052 104 K CA 1.211 57.498 56.287 0.001 0.000 0.952 104 K CB -0.666 31.832 32.500 -0.002 0.000 0.729 104 K HN 0.291 nan 8.250 nan 0.000 0.446 105 V N 1.024 120.948 119.914 0.016 0.000 2.453 105 V HA -0.152 3.968 4.120 0.001 0.000 0.247 105 V C 2.060 178.328 176.094 0.289 0.000 1.048 105 V CA 1.296 63.663 62.300 0.113 0.000 1.049 105 V CB -0.476 31.319 31.823 -0.047 0.000 0.672 105 V HN 0.183 nan 8.190 nan 0.000 0.457 106 I N 0.371 121.062 120.570 0.202 0.000 2.163 106 I HA -0.249 3.922 4.170 0.001 0.000 0.243 106 I C 2.358 178.688 176.117 0.355 0.000 1.085 106 I CA 1.744 63.245 61.300 0.335 0.000 1.347 106 I CB -0.479 37.626 38.000 0.176 0.000 1.044 106 I HN 0.296 nan 8.210 nan 0.000 0.408 107 D N -0.079 120.440 120.400 0.198 0.000 2.149 107 D HA -0.241 4.399 4.640 0.001 0.000 0.198 107 D C 1.925 178.296 176.300 0.118 0.000 0.990 107 D CA 1.346 55.432 54.000 0.143 0.000 0.839 107 D CB -0.378 40.468 40.800 0.076 0.000 0.948 107 D HN 0.367 nan 8.370 nan 0.000 0.460 108 Y N -0.114 120.178 120.300 -0.013 0.000 2.145 108 Y HA -0.279 4.271 4.550 0.001 0.000 0.286 108 Y C 1.796 177.529 175.900 -0.280 0.000 1.145 108 Y CA 1.672 59.664 58.100 -0.179 0.000 1.148 108 Y CB -0.313 37.975 38.460 -0.287 0.000 0.981 108 Y HN 0.018 nan 8.280 nan 0.000 0.507 109 Y N -2.843 117.517 120.300 0.100 0.000 2.510 109 Y HA 0.052 4.602 4.550 0.001 0.000 0.273 109 Y C 0.972 176.579 175.900 -0.489 0.000 1.119 109 Y CA 0.455 58.435 58.100 -0.201 0.000 1.286 109 Y CB 0.075 38.421 38.460 -0.191 0.000 1.061 109 Y HN 0.042 nan 8.280 nan 0.000 0.542 110 F N -0.922 119.105 119.950 0.128 0.000 2.706 110 F HA 0.201 4.728 4.527 0.000 0.000 0.313 110 F C 0.683 176.486 175.800 0.005 0.000 1.096 110 F CA -0.153 57.889 58.000 0.069 0.000 1.219 110 F CB -0.110 38.941 39.000 0.085 0.000 1.051 110 F HN -0.009 nan 8.300 nan 0.000 0.568 111 N N -0.872 117.880 118.700 0.088 0.000 1.710 111 N HA -0.221 4.520 4.740 0.001 0.000 0.213 111 N C 0.457 176.000 175.510 0.055 0.000 1.023 111 N CA 1.587 54.654 53.050 0.027 0.000 4.075 111 N CB -1.007 37.481 38.487 0.002 0.000 0.686 111 N HN 0.337 nan 8.380 nan 0.000 0.276 112 T N -3.537 111.067 114.554 0.082 0.000 2.841 112 T HA 0.511 4.862 4.350 0.001 0.000 0.296 112 T C 0.301 175.042 174.700 0.068 0.000 1.166 112 T CA -0.507 61.629 62.100 0.061 0.000 1.007 112 T CB 1.841 70.713 68.868 0.007 0.000 1.253 112 T HN 0.154 nan 8.240 nan 0.000 0.511 113 F N 1.206 121.110 119.950 -0.075 0.000 2.146 113 F HA 0.020 4.547 4.527 0.001 0.000 0.298 113 F C 1.820 177.510 175.800 -0.183 0.000 1.096 113 F CA 1.585 59.497 58.000 -0.147 0.000 1.275 113 F CB -0.595 38.277 39.000 -0.214 0.000 1.008 113 F HN 0.632 nan 8.300 nan 0.000 0.480 114 D N 0.258 120.365 120.400 -0.489 0.000 2.158 114 D HA -0.257 4.383 4.640 0.001 0.000 0.197 114 D C 2.070 178.084 176.300 -0.477 0.000 0.995 114 D CA 1.359 55.007 54.000 -0.587 0.000 0.846 114 D CB -0.630 40.001 40.800 -0.283 0.000 0.941 114 D HN 0.512 nan 8.370 nan 0.000 0.456 115 N N 0.259 118.796 118.700 -0.271 0.000 2.142 115 N HA -0.138 4.603 4.740 0.001 0.000 0.186 115 N C 2.086 177.483 175.510 -0.187 0.000 1.023 115 N CA 0.283 53.247 53.050 -0.143 0.000 0.852 115 N CB 0.012 38.509 38.487 0.017 0.000 0.998 115 N HN 0.035 nan 8.380 nan 0.000 0.424 116 L N 2.408 123.432 121.223 -0.332 0.000 1.990 116 L HA -0.192 4.148 4.340 0.001 0.000 0.213 116 L C 2.412 179.021 176.870 -0.434 0.000 1.072 116 L CA 1.887 56.353 54.840 -0.623 0.000 0.755 116 L CB -0.872 40.850 42.059 -0.561 0.000 0.889 116 L HN 0.089 nan 8.230 nan 0.000 0.432 117 K N -0.719 119.254 120.400 -0.712 0.000 2.032 117 K HA -0.281 4.039 4.320 0.001 0.000 0.209 117 K C 1.990 178.370 176.600 -0.367 0.000 1.048 117 K CA 2.011 57.783 56.287 -0.859 0.000 0.927 117 K CB -0.411 31.153 32.500 -1.561 0.000 0.712 117 K HN 0.559 nan 8.250 nan 0.000 0.441 118 D N 0.031 120.242 120.400 -0.315 0.000 2.123 118 D HA -0.194 4.446 4.640 0.001 0.000 0.196 118 D C 1.971 178.249 176.300 -0.037 0.000 0.992 118 D CA 1.526 55.441 54.000 -0.142 0.000 0.833 118 D CB 0.109 40.836 40.800 -0.122 0.000 0.954 118 D HN 0.325 nan 8.370 nan 0.000 0.455 119 Q N -0.944 118.839 119.800 -0.029 0.000 2.046 119 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 119 Q C 2.136 178.187 176.000 0.084 0.000 0.975 119 Q CA 0.771 56.605 55.803 0.052 0.000 0.836 119 Q CB -0.126 28.684 28.738 0.120 0.000 0.896 119 Q HN 0.314 nan 8.270 nan 0.000 0.428 120 L N 0.327 121.613 121.223 0.106 0.000 2.093 120 L HA -0.101 4.239 4.340 0.001 0.000 0.208 120 L C 2.102 179.073 176.870 0.169 0.000 1.085 120 L CA 1.690 56.636 54.840 0.178 0.000 0.755 120 L CB -0.559 41.685 42.059 0.309 0.000 0.904 120 L HN -0.003 nan 8.230 nan 0.000 0.435 121 S N -0.302 115.541 115.700 0.239 0.000 2.356 121 S HA -0.193 4.277 4.470 0.001 0.000 0.223 121 S C 1.894 176.532 174.600 0.064 0.000 1.032 121 S CA 1.439 59.750 58.200 0.185 0.000 1.005 121 S CB -0.255 63.073 63.200 0.214 0.000 0.867 121 S HN 0.458 nan 8.310 nan 0.000 0.449 122 K N 1.335 121.768 120.400 0.055 0.000 2.032 122 K HA -0.094 4.227 4.320 0.001 0.000 0.209 122 K C 2.436 179.056 176.600 0.035 0.000 1.048 122 K CA 1.313 57.621 56.287 0.036 0.000 0.927 122 K CB -0.398 32.123 32.500 0.036 0.000 0.712 122 K HN 0.354 nan 8.250 nan 0.000 0.441 123 A N 1.545 124.394 122.820 0.049 0.000 1.902 123 A HA -0.132 4.188 4.320 0.001 0.000 0.217 123 A C 2.393 179.987 177.584 0.016 0.000 1.181 123 A CA 1.929 53.996 52.037 0.051 0.000 0.623 123 A CB -0.659 18.390 19.000 0.083 0.000 0.818 123 A HN 0.355 nan 8.150 nan 0.000 0.443 124 A N -0.334 122.469 122.820 -0.028 0.000 1.933 124 A HA -0.045 4.275 4.320 0.001 0.000 0.218 124 A C 2.114 179.653 177.584 -0.076 0.000 1.175 124 A CA 1.527 53.504 52.037 -0.100 0.000 0.628 124 A CB -0.531 18.346 19.000 -0.205 0.000 0.814 124 A HN 0.496 nan 8.150 nan 0.000 0.444 125 I N 0.324 120.868 120.570 -0.044 0.000 2.353 125 I HA -0.169 4.002 4.170 0.001 0.000 0.248 125 I C 2.610 178.732 176.117 0.008 0.000 1.119 125 I CA 1.429 62.710 61.300 -0.031 0.000 1.417 125 I CB -0.064 37.924 38.000 -0.020 0.000 1.078 125 I HN 0.482 nan 8.210 nan 0.000 0.421 126 S N 0.542 116.257 115.700 0.025 0.000 2.562 126 S HA -0.046 4.425 4.470 0.001 0.000 0.221 126 S C 1.325 175.971 174.600 0.078 0.000 0.975 126 S CA -0.146 58.088 58.200 0.056 0.000 0.918 126 S CB -0.255 62.971 63.200 0.045 0.000 0.772 126 S HN 0.187 nan 8.310 nan 0.000 0.531 127 R N 1.963 122.489 120.500 0.043 0.000 2.413 127 R HA 0.269 4.609 4.340 0.001 0.000 0.333 127 R C -0.972 175.349 176.300 0.036 0.000 1.074 127 R CA -1.322 54.801 56.100 0.038 0.000 0.982 127 R CB -1.708 28.586 30.300 -0.011 0.000 0.981 127 R HN 0.340 nan 8.270 nan 0.000 0.452 128 F N 4.862 124.776 119.950 -0.060 0.000 2.438 128 F HA 0.470 4.997 4.527 -0.000 0.000 0.356 128 F C 1.204 176.937 175.800 -0.110 0.000 1.099 128 F CA 1.464 59.423 58.000 -0.069 0.000 1.185 128 F CB 0.629 39.599 39.000 -0.049 0.000 1.115 128 F HN 0.864 nan 8.300 nan 0.000 0.526 129 G N 3.304 111.701 108.800 -0.672 0.000 2.527 129 G HA2 -0.162 3.798 3.960 0.001 0.000 0.227 129 G HA3 -0.162 3.798 3.960 0.001 0.000 0.227 129 G C -0.814 173.788 174.900 -0.497 0.000 1.291 129 G CA -0.464 44.314 45.100 -0.536 0.000 0.904 129 G HN 0.830 nan 8.290 nan 0.000 0.577 130 S N 0.462 115.784 115.700 -0.629 0.000 2.586 130 S HA 0.806 5.276 4.470 0.001 0.000 0.274 130 S C 0.770 174.946 174.600 -0.707 0.000 1.281 130 S CA 0.979 58.565 58.200 -1.024 0.000 1.035 130 S CB 1.140 63.191 63.200 -1.915 0.000 0.962 130 S HN 2.306 nan 8.310 nan 0.000 0.512 131 G N 0.829 109.241 108.800 -0.646 0.000 2.344 131 G HA2 0.399 4.360 3.960 0.001 0.000 0.282 131 G HA3 0.399 4.360 3.960 0.001 0.000 0.282 131 G C -2.458 172.227 174.900 -0.358 0.000 1.281 131 G CA -0.736 44.247 45.100 -0.194 0.000 0.877 131 G HN 0.507 nan 8.290 nan 0.000 0.494 132 Y N -0.652 119.610 120.300 -0.065 0.000 2.553 132 Y HA 0.655 5.206 4.550 0.001 0.000 0.347 132 Y C 0.717 176.403 175.900 -0.357 0.000 1.019 132 Y CA -0.098 57.789 58.100 -0.355 0.000 1.032 132 Y CB 2.517 40.577 38.460 -0.667 0.000 1.284 132 Y HN 0.895 nan 8.280 nan 0.000 0.466 133 G N 0.583 109.163 108.800 -0.366 0.000 2.371 133 G HA2 0.526 4.486 3.960 0.001 0.000 0.326 133 G HA3 0.526 4.486 3.960 0.001 0.000 0.326 133 G C -1.959 172.704 174.900 -0.395 0.000 1.127 133 G CA -0.527 44.423 45.100 -0.250 0.000 0.885 133 G HN 0.545 nan 8.290 nan 0.000 0.477 134 W N 0.752 122.055 121.300 0.006 0.000 2.936 134 W HA 0.549 5.210 4.660 0.000 0.000 0.338 134 W C -0.826 175.738 176.519 0.076 0.000 1.121 134 W CA -0.923 56.441 57.345 0.032 0.000 1.209 134 W CB 2.292 31.773 29.460 0.035 0.000 1.420 134 W HN 0.433 nan 8.180 nan 0.000 0.516 135 L N 4.533 125.968 121.223 0.354 0.000 2.296 135 L HA 0.816 5.157 4.340 0.001 0.000 0.286 135 L C -0.448 176.600 176.870 0.296 0.000 1.023 135 L CA -0.851 54.171 54.840 0.303 0.000 0.812 135 L CB 0.771 43.002 42.059 0.287 0.000 1.223 135 L HN 0.334 nan 8.230 nan 0.000 0.421 136 V N 2.922 122.974 119.914 0.231 0.000 3.102 136 V HA 0.668 4.788 4.120 0.001 0.000 0.312 136 V C -1.245 174.925 176.094 0.127 0.000 1.135 136 V CA -1.044 61.350 62.300 0.156 0.000 1.022 136 V CB 1.921 33.781 31.823 0.062 0.000 1.056 136 V HN 0.738 nan 8.190 nan 0.000 0.436 137 L N 2.401 123.685 121.223 0.101 0.000 2.280 137 L HA 0.738 5.078 4.340 0.001 0.000 0.287 137 L C -0.647 176.235 176.870 0.020 0.000 1.023 137 L CA 0.350 55.235 54.840 0.076 0.000 0.819 137 L CB 0.975 43.106 42.059 0.120 0.000 1.212 137 L HN 0.941 nan 8.230 nan 0.000 0.420 138 D N 4.346 124.739 120.400 -0.011 0.000 2.483 138 D HA 0.562 5.202 4.640 0.001 0.000 0.281 138 D C 0.600 176.888 176.300 -0.019 0.000 1.174 138 D CA 0.773 54.760 54.000 -0.022 0.000 0.938 138 D CB 0.354 41.137 40.800 -0.029 0.000 1.002 138 D HN 0.842 nan 8.370 nan 0.000 0.501 139 G N 3.092 111.888 108.800 -0.006 0.000 3.138 139 G HA2 -0.263 3.698 3.960 0.001 0.000 0.247 139 G HA3 -0.263 3.698 3.960 0.001 0.000 0.247 139 G C 0.686 175.599 174.900 0.022 0.000 1.642 139 G CA 0.151 45.255 45.100 0.006 0.000 1.087 139 G HN 0.408 nan 8.290 nan 0.000 0.558 140 E N 1.172 121.396 120.200 0.041 0.000 2.489 140 E HA 0.211 4.561 4.350 0.001 0.000 0.204 140 E C 0.661 177.294 176.600 0.055 0.000 1.006 140 E CA 0.251 56.701 56.400 0.084 0.000 0.936 140 E CB 0.318 30.090 29.700 0.120 0.000 1.002 140 E HN 0.476 nan 8.360 nan 0.000 0.488 141 E N 1.534 121.679 120.200 -0.092 0.000 2.197 141 E HA 0.184 4.534 4.350 0.001 0.000 0.281 141 E C -0.693 175.617 176.600 -0.483 0.000 0.995 141 E CA -0.774 55.313 56.400 -0.521 0.000 0.808 141 E CB 0.788 30.317 29.700 -0.284 0.000 1.093 141 E HN 0.037 nan 8.360 nan 0.000 0.394 142 L N 2.336 123.102 121.223 -0.762 0.000 2.334 142 L HA 0.621 4.962 4.340 0.001 0.000 0.277 142 L C -0.415 176.421 176.870 -0.057 0.000 1.075 142 L CA -0.328 54.395 54.840 -0.196 0.000 0.804 142 L CB 1.528 43.632 42.059 0.074 0.000 1.174 142 L HN 0.513 nan 8.230 nan 0.000 0.438 143 S N 1.459 117.243 115.700 0.139 0.000 2.607 143 S HA 0.847 5.318 4.470 0.001 0.000 0.273 143 S C -0.925 173.854 174.600 0.297 0.000 1.148 143 S CA -0.801 57.531 58.200 0.219 0.000 0.833 143 S CB 1.517 64.761 63.200 0.074 0.000 1.130 143 S HN 0.652 nan 8.310 nan 0.000 0.470 144 V N 2.879 122.984 119.914 0.320 0.000 2.483 144 V HA 0.797 4.918 4.120 0.001 0.000 0.295 144 V C 0.014 176.228 176.094 0.200 0.000 1.035 144 V CA -0.423 62.033 62.300 0.261 0.000 0.896 144 V CB 1.067 33.043 31.823 0.255 0.000 0.986 144 V HN 1.075 nan 8.190 nan 0.000 0.447 145 M N 3.179 122.909 119.600 0.216 0.000 2.880 145 M HA 0.807 5.287 4.480 0.001 0.000 0.269 145 M C -0.908 175.563 176.300 0.285 0.000 1.248 145 M CA -0.643 54.772 55.300 0.190 0.000 0.821 145 M CB 2.347 35.021 32.600 0.124 0.000 1.650 145 M HN 0.495 nan 8.290 nan 0.000 0.479 146 S N -0.122 115.727 115.700 0.248 0.000 2.599 146 S HA 0.975 5.445 4.470 0.001 0.000 0.287 146 S C -0.626 174.152 174.600 0.296 0.000 1.105 146 S CA -0.040 58.349 58.200 0.316 0.000 0.899 146 S CB 2.098 65.394 63.200 0.160 0.000 1.100 146 S HN 1.083 nan 8.310 nan 0.000 0.482 147 T N -1.078 113.713 114.554 0.396 0.000 2.906 147 T HA 0.781 5.132 4.350 0.001 0.000 0.295 147 T C -3.327 171.521 174.700 0.247 0.000 1.061 147 T CA -2.105 60.176 62.100 0.302 0.000 1.000 147 T CB 1.631 70.722 68.868 0.371 0.000 1.103 147 T HN 0.528 nan 8.240 nan 0.000 0.486 148 P HA 0.326 nan 4.420 nan 0.000 0.281 148 P C 0.093 177.491 177.300 0.163 0.000 1.249 148 P CA 0.048 63.201 63.100 0.089 0.000 0.810 148 P CB 0.479 32.208 31.700 0.048 0.000 1.008 149 N N 0.359 119.109 118.700 0.082 0.000 1.293 149 N HA -0.240 4.501 4.740 0.001 0.000 0.140 149 N C 0.382 176.306 175.510 0.690 0.000 0.753 149 N CA 1.065 54.286 53.050 0.284 0.000 0.979 149 N CB -1.303 37.304 38.487 0.200 0.000 1.228 149 N HN 0.535 nan 8.380 nan 0.000 0.509 150 Q N 1.285 121.383 119.800 0.496 0.000 2.186 150 Q HA 0.249 4.589 4.340 0.001 0.000 0.241 150 Q C -1.216 174.894 176.000 0.184 0.000 0.849 150 Q CA 0.228 56.235 55.803 0.341 0.000 1.053 150 Q CB 0.103 28.889 28.738 0.080 0.000 1.146 150 Q HN 0.363 nan 8.270 nan 0.000 0.475 151 D N 1.857 122.383 120.400 0.210 0.000 2.372 151 D HA 0.149 4.789 4.640 0.001 0.000 0.243 151 D C 0.627 176.961 176.300 0.057 0.000 1.121 151 D CA 0.467 54.521 54.000 0.089 0.000 0.898 151 D CB 1.201 42.044 40.800 0.072 0.000 1.202 151 D HN 0.097 nan 8.370 nan 0.000 0.428 152 T N -2.165 112.300 114.554 -0.148 0.000 2.930 152 T HA 0.532 4.883 4.350 0.001 0.000 0.290 152 T C -2.276 172.099 174.700 -0.540 0.000 1.052 152 T CA -1.929 59.913 62.100 -0.429 0.000 1.017 152 T CB 2.061 70.639 68.868 -0.483 0.000 1.137 152 T HN -0.077 nan 8.240 nan 0.000 0.511 153 P HA 0.185 nan 4.420 nan 0.000 0.237 153 P C 1.599 178.674 177.300 -0.376 0.000 1.178 153 P CA 0.301 63.064 63.100 -0.561 0.000 0.766 153 P CB -0.097 31.212 31.700 -0.652 0.000 0.876 154 L N -0.686 120.293 121.223 -0.406 0.000 2.012 154 L HA -0.266 4.075 4.340 0.001 0.000 0.210 154 L C 2.637 179.376 176.870 -0.219 0.000 1.073 154 L CA 1.584 56.239 54.840 -0.308 0.000 0.748 154 L CB -1.184 40.641 42.059 -0.389 0.000 0.891 154 L HN -0.015 nan 8.230 nan 0.000 0.431 155 Q N 0.789 120.460 119.800 -0.215 0.000 2.207 155 Q HA -0.287 4.053 4.340 0.001 0.000 0.215 155 Q C 1.528 177.454 176.000 -0.124 0.000 1.006 155 Q CA 2.312 58.024 55.803 -0.152 0.000 0.903 155 Q CB -0.067 28.585 28.738 -0.142 0.000 0.947 155 Q HN 0.560 nan 8.270 nan 0.000 0.414 156 E N -2.368 117.749 120.200 -0.138 0.000 2.476 156 E HA 0.261 4.611 4.350 0.001 0.000 0.196 156 E C 0.709 177.251 176.600 -0.096 0.000 1.029 156 E CA 0.288 56.624 56.400 -0.107 0.000 0.896 156 E CB 0.563 30.196 29.700 -0.111 0.000 1.012 156 E HN 0.500 nan 8.360 nan 0.000 0.475 157 G N 2.071 110.807 108.800 -0.106 0.000 2.148 157 G HA2 -0.329 3.632 3.960 0.001 0.000 0.254 157 G HA3 -0.329 3.632 3.960 0.001 0.000 0.254 157 G C 0.062 174.912 174.900 -0.083 0.000 0.981 157 G CA 0.301 45.350 45.100 -0.086 0.000 0.670 157 G HN 0.186 nan 8.290 nan 0.000 0.528 158 K N -0.230 120.103 120.400 -0.111 0.000 2.110 158 K HA 0.674 4.995 4.320 0.001 0.000 0.263 158 K C 0.230 176.768 176.600 -0.104 0.000 0.975 158 K CA -0.768 55.462 56.287 -0.095 0.000 0.895 158 K CB 1.557 33.993 32.500 -0.107 0.000 1.060 158 K HN 0.185 nan 8.250 nan 0.000 0.448 159 I N 4.112 124.657 120.570 -0.041 0.000 2.328 159 I HA 0.208 4.378 4.170 0.001 0.000 0.287 159 I C -2.261 173.893 176.117 0.062 0.000 1.012 159 I CA -2.580 58.722 61.300 0.002 0.000 1.195 159 I CB 1.261 39.282 38.000 0.034 0.000 1.350 159 I HN 0.214 nan 8.210 nan 0.000 0.464 160 P HA 0.073 nan 4.420 nan 0.000 0.264 160 P C 0.272 177.720 177.300 0.246 0.000 1.193 160 P CA 0.276 63.514 63.100 0.230 0.000 0.763 160 P CB 0.719 32.640 31.700 0.369 0.000 0.810 161 L N 2.146 123.529 121.223 0.268 0.000 2.685 161 L HA 0.367 4.707 4.340 0.001 0.000 0.235 161 L C 0.354 177.350 176.870 0.210 0.000 1.070 161 L CA 0.159 55.143 54.840 0.240 0.000 0.888 161 L CB 0.186 42.406 42.059 0.268 0.000 1.203 161 L HN 0.274 nan 8.230 nan 0.000 0.499 162 L N -0.355 121.008 121.223 0.234 0.000 2.556 162 L HA 0.721 5.062 4.340 0.001 0.000 0.257 162 L C -1.817 175.129 176.870 0.126 0.000 0.955 162 L CA -0.490 54.450 54.840 0.166 0.000 0.850 162 L CB 2.354 44.512 42.059 0.165 0.000 1.398 162 L HN -0.293 nan 8.230 nan 0.000 0.412 163 V N 5.267 125.182 119.914 0.002 0.000 2.932 163 V HA 0.645 4.765 4.120 0.001 0.000 0.307 163 V C -1.507 174.390 176.094 -0.329 0.000 1.147 163 V CA -0.413 61.673 62.300 -0.356 0.000 0.951 163 V CB 2.133 33.513 31.823 -0.738 0.000 1.031 163 V HN 0.832 nan 8.190 nan 0.000 0.426 164 I N 4.330 124.468 120.570 -0.720 0.000 2.436 164 I HA 0.531 4.701 4.170 0.001 0.000 0.289 164 I C -1.000 174.671 176.117 -0.743 0.000 1.010 164 I CA -0.451 60.256 61.300 -0.988 0.000 1.098 164 I CB 1.659 38.623 38.000 -1.726 0.000 1.266 164 I HN 0.726 nan 8.210 nan 0.000 0.434 165 D N 6.667 126.501 120.400 -0.942 0.000 2.316 165 D HA 0.151 4.792 4.640 0.001 0.000 0.245 165 D C 0.463 176.475 176.300 -0.480 0.000 1.171 165 D CA -0.134 53.279 54.000 -0.978 0.000 0.856 165 D CB 1.508 41.526 40.800 -1.304 0.000 1.090 165 D HN 0.358 nan 8.370 nan 0.000 0.476 166 V N 1.758 121.413 119.914 -0.432 0.000 3.121 166 V HA 0.388 4.508 4.120 0.001 0.000 0.344 166 V C 0.115 176.124 176.094 -0.142 0.000 1.390 166 V CA -0.991 61.232 62.300 -0.128 0.000 1.177 166 V CB -1.110 30.634 31.823 -0.131 0.000 1.163 166 V HN 0.257 nan 8.190 nan 0.000 0.484 167 W N 1.443 122.369 121.300 -0.622 0.000 2.193 167 W HA 0.292 4.952 4.660 0.001 0.000 0.338 167 W C 1.595 177.651 176.519 -0.771 0.000 1.310 167 W CA 0.327 57.246 57.345 -0.710 0.000 1.243 167 W CB 0.319 29.128 29.460 -1.084 0.000 1.165 167 W HN 0.295 nan 8.180 nan 0.000 0.566 168 E N 0.653 120.531 120.200 -0.537 0.000 2.118 168 E HA -0.313 4.037 4.350 0.001 0.000 0.195 168 E C 2.101 178.278 176.600 -0.705 0.000 0.992 168 E CA 1.791 57.680 56.400 -0.851 0.000 0.804 168 E CB -0.287 29.074 29.700 -0.565 0.000 0.741 168 E HN 0.644 nan 8.360 nan 0.000 0.458 169 H N -0.655 118.186 119.070 -0.381 0.000 2.460 169 H HA -0.032 4.524 4.556 0.000 0.000 0.297 169 H C 1.854 176.857 175.328 -0.540 0.000 1.103 169 H CA 0.968 56.761 56.048 -0.424 0.000 1.292 169 H CB -0.133 29.273 29.762 -0.593 0.000 1.376 169 H HN 0.151 nan 8.280 nan 0.000 0.531 170 A N 1.018 123.496 122.820 -0.570 0.000 2.067 170 A HA -0.124 4.196 4.320 0.001 0.000 0.219 170 A C 1.564 178.990 177.584 -0.263 0.000 1.158 170 A CA 1.286 53.120 52.037 -0.339 0.000 0.661 170 A CB -0.637 18.228 19.000 -0.226 0.000 0.801 170 A HN 0.812 nan 8.150 nan 0.000 0.452 171 Y N -7.390 112.660 120.300 -0.416 0.000 2.729 171 Y HA 0.397 4.947 4.550 0.001 0.000 0.266 171 Y C 1.301 177.164 175.900 -0.061 0.000 1.064 171 Y CA -0.679 57.183 58.100 -0.396 0.000 1.251 171 Y CB -0.341 37.501 38.460 -1.030 0.000 1.379 171 Y HN 0.007 nan 8.280 nan 0.000 0.569 172 Y N 1.551 121.681 120.300 -0.285 0.000 2.263 172 Y HA -0.024 4.527 4.550 0.001 0.000 0.292 172 Y C 1.980 177.864 175.900 -0.028 0.000 1.130 172 Y CA 1.806 59.811 58.100 -0.158 0.000 1.179 172 Y CB -0.035 38.276 38.460 -0.248 0.000 0.998 172 Y HN 0.221 nan 8.280 nan 0.000 0.532 173 L N -0.215 121.030 121.223 0.037 0.000 2.083 173 L HA -0.233 4.107 4.340 0.001 0.000 0.209 173 L C 2.398 179.222 176.870 -0.077 0.000 1.083 173 L CA 1.875 56.718 54.840 0.006 0.000 0.752 173 L CB -0.373 41.704 42.059 0.030 0.000 0.899 173 L HN 0.127 nan 8.230 nan 0.000 0.433 174 K N -0.903 119.426 120.400 -0.119 0.000 2.214 174 K HA -0.047 4.273 4.320 0.001 0.000 0.201 174 K C 1.562 177.902 176.600 -0.433 0.000 1.049 174 K CA 0.679 56.773 56.287 -0.320 0.000 0.978 174 K CB 0.206 32.423 32.500 -0.472 0.000 0.842 174 K HN 0.152 nan 8.250 nan 0.000 0.474 175 Y N 0.841 121.151 120.300 0.015 0.000 2.445 175 Y HA 0.152 4.702 4.550 0.000 0.000 0.247 175 Y C 0.531 176.365 175.900 -0.109 0.000 1.129 175 Y CA -0.627 57.488 58.100 0.025 0.000 1.251 175 Y CB 0.642 39.188 38.460 0.142 0.000 1.176 175 Y HN 0.043 nan 8.280 nan 0.000 0.522 176 Q N 0.299 119.913 119.800 -0.310 0.000 1.932 176 Q HA -0.409 3.931 4.340 0.001 0.000 0.407 176 Q C 1.119 176.845 176.000 -0.457 0.000 0.787 176 Q CA 2.193 57.400 55.803 -0.993 0.000 0.852 176 Q CB -1.191 27.200 28.738 -0.578 0.000 3.472 176 Q HN 0.692 nan 8.270 nan 0.000 0.793 177 N N 0.033 118.662 118.700 -0.118 0.000 2.550 177 N HA -0.073 4.667 4.740 0.001 0.000 0.186 177 N C 0.025 175.625 175.510 0.151 0.000 1.110 177 N CA 0.811 53.964 53.050 0.172 0.000 0.912 177 N CB -0.051 38.523 38.487 0.144 0.000 0.968 177 N HN 0.236 nan 8.380 nan 0.000 0.448 178 R N 1.015 121.580 120.500 0.108 0.000 4.556 178 R HA 0.141 4.481 4.340 0.001 0.000 0.197 178 R C 1.040 177.312 176.300 -0.046 0.000 1.791 178 R CA -0.284 55.856 56.100 0.065 0.000 1.526 178 R CB 0.029 30.394 30.300 0.108 0.000 1.410 178 R HN 0.338 nan 8.270 nan 0.000 0.826 179 R N 1.669 122.078 120.500 -0.153 0.000 2.091 179 R HA -0.109 4.231 4.340 0.001 0.000 0.238 179 R C -0.852 175.298 176.300 -0.249 0.000 1.136 179 R CA 1.459 57.288 56.100 -0.453 0.000 0.959 179 R CB -0.596 29.471 30.300 -0.389 0.000 0.856 179 R HN 0.225 nan 8.270 nan 0.000 0.437 180 P HA -0.177 nan 4.420 nan 0.000 0.215 180 P C 0.710 177.949 177.300 -0.102 0.000 1.153 180 P CA 1.362 64.409 63.100 -0.089 0.000 0.853 180 P CB -0.060 31.618 31.700 -0.036 0.000 0.788 181 E N -1.456 118.689 120.200 -0.092 0.000 2.051 181 E HA -0.216 4.134 4.350 0.001 0.000 0.192 181 E C 1.840 178.225 176.600 -0.358 0.000 0.991 181 E CA 0.820 57.159 56.400 -0.102 0.000 0.799 181 E CB -0.539 29.187 29.700 0.044 0.000 0.748 181 E HN 0.081 nan 8.360 nan 0.000 0.449 182 F N 1.085 120.582 119.950 -0.754 0.000 2.065 182 F HA -0.241 4.287 4.527 0.001 0.000 0.298 182 F C 2.000 177.557 175.800 -0.406 0.000 1.112 182 F CA 1.490 58.914 58.000 -0.961 0.000 1.212 182 F CB -0.695 37.848 39.000 -0.763 0.000 0.975 182 F HN -0.112 nan 8.300 nan 0.000 0.476 183 V N 0.202 119.790 119.914 -0.542 0.000 2.287 183 V HA -0.352 3.768 4.120 0.001 0.000 0.248 183 V C 2.387 178.394 176.094 -0.146 0.000 1.053 183 V CA 2.466 64.493 62.300 -0.454 0.000 1.027 183 V CB -1.319 30.374 31.823 -0.217 0.000 0.646 183 V HN 0.476 nan 8.190 nan 0.000 0.447 184 T N 0.233 114.746 114.554 -0.069 0.000 2.684 184 T HA -0.235 4.115 4.350 0.001 0.000 0.267 184 T C 1.717 176.321 174.700 -0.160 0.000 1.036 184 T CA 2.192 64.301 62.100 0.016 0.000 1.148 184 T CB -0.470 68.391 68.868 -0.012 0.000 0.863 184 T HN 0.551 nan 8.240 nan 0.000 0.436 185 N N -0.294 118.296 118.700 -0.184 0.000 2.270 185 N HA -0.030 4.710 4.740 0.001 0.000 0.181 185 N C 1.333 176.708 175.510 -0.224 0.000 1.016 185 N CA 0.755 53.739 53.050 -0.111 0.000 0.870 185 N CB -0.196 38.403 38.487 0.187 0.000 0.979 185 N HN 0.542 nan 8.380 nan 0.000 0.431 186 W N 0.386 121.374 121.300 -0.519 0.000 2.363 186 W HA -0.142 4.518 4.660 0.001 0.000 0.296 186 W C 0.947 177.176 176.519 -0.483 0.000 1.212 186 W CA 0.977 57.989 57.345 -0.555 0.000 1.260 186 W CB -0.512 28.427 29.460 -0.869 0.000 1.131 186 W HN 0.128 nan 8.180 nan 0.000 0.530 187 W N -0.500 120.508 121.300 -0.486 0.000 2.350 187 W HA -0.191 4.469 4.660 0.000 0.000 0.289 187 W C 2.177 178.349 176.519 -0.579 0.000 1.215 187 W CA 1.942 58.931 57.345 -0.593 0.000 1.236 187 W CB -1.050 28.239 29.460 -0.285 0.000 1.130 187 W HN 0.055 nan 8.180 nan 0.000 0.541 188 H N -1.458 117.415 119.070 -0.329 0.000 2.561 188 H HA -0.062 4.494 4.556 0.001 0.000 0.278 188 H C 2.077 177.037 175.328 -0.615 0.000 1.014 188 H CA 1.269 56.976 56.048 -0.567 0.000 1.211 188 H CB -0.076 28.986 29.762 -1.166 0.000 1.365 188 H HN 0.119 nan 8.280 nan 0.000 0.594 189 T N -2.590 111.647 114.554 -0.529 0.000 3.023 189 T HA 0.129 4.480 4.350 0.001 0.000 0.253 189 T C 0.633 174.997 174.700 -0.560 0.000 1.038 189 T CA -0.299 61.521 62.100 -0.466 0.000 0.962 189 T CB -0.232 68.395 68.868 -0.402 0.000 1.018 189 T HN -0.088 nan 8.240 nan 0.000 0.521 190 V N 3.868 123.338 119.914 -0.741 0.000 2.529 190 V HA 0.204 4.324 4.120 0.001 0.000 0.292 190 V C 0.525 176.178 176.094 -0.736 0.000 1.028 190 V CA -0.555 61.188 62.300 -0.929 0.000 1.074 190 V CB 0.252 31.315 31.823 -1.268 0.000 0.958 190 V HN 0.476 nan 8.190 nan 0.000 0.481 191 N N 4.367 122.727 118.700 -0.566 0.000 2.555 191 N HA 0.129 4.869 4.740 0.001 0.000 0.244 191 N C 0.503 175.840 175.510 -0.288 0.000 1.114 191 N CA -0.164 52.697 53.050 -0.313 0.000 0.963 191 N CB 0.197 38.587 38.487 -0.163 0.000 1.276 191 N HN 0.704 nan 8.380 nan 0.000 0.510 192 W N 1.433 122.689 121.300 -0.073 0.000 2.425 192 W HA -0.052 4.608 4.660 0.001 0.000 0.277 192 W C 1.445 177.952 176.519 -0.020 0.000 1.231 192 W CA -0.156 57.154 57.345 -0.057 0.000 1.248 192 W CB 0.373 29.775 29.460 -0.096 0.000 1.117 192 W HN 0.411 nan 8.180 nan 0.000 0.568 193 D N 0.021 120.523 120.400 0.169 0.000 2.104 193 D HA -0.193 4.448 4.640 0.001 0.000 0.194 193 D C 1.996 178.360 176.300 0.106 0.000 0.994 193 D CA 1.346 55.418 54.000 0.120 0.000 0.830 193 D CB -0.417 40.430 40.800 0.078 0.000 0.959 193 D HN 0.060 nan 8.370 nan 0.000 0.452 194 R N 0.524 121.064 120.500 0.068 0.000 2.115 194 R HA -0.046 4.294 4.340 0.001 0.000 0.230 194 R C 2.052 178.408 176.300 0.093 0.000 1.111 194 R CA 0.614 56.752 56.100 0.063 0.000 0.976 194 R CB -0.352 29.966 30.300 0.029 0.000 0.870 194 R HN 0.010 nan 8.270 nan 0.000 0.445 195 V N 0.883 120.859 119.914 0.104 0.000 2.407 195 V HA -0.223 3.898 4.120 0.001 0.000 0.248 195 V C 1.665 177.905 176.094 0.243 0.000 1.055 195 V CA 2.199 64.603 62.300 0.173 0.000 1.049 195 V CB -0.685 31.280 31.823 0.237 0.000 0.662 195 V HN 0.433 nan 8.190 nan 0.000 0.455 196 N N 0.039 118.882 118.700 0.238 0.000 2.120 196 N HA -0.211 4.530 4.740 0.001 0.000 0.188 196 N C 1.985 177.631 175.510 0.227 0.000 1.024 196 N CA 1.427 54.621 53.050 0.239 0.000 0.852 196 N CB -0.144 38.453 38.487 0.183 0.000 1.003 196 N HN 0.708 nan 8.380 nan 0.000 0.424 197 E N 1.140 121.437 120.200 0.162 0.000 2.077 197 E HA -0.224 4.126 4.350 0.001 0.000 0.193 197 E C 1.250 177.924 176.600 0.123 0.000 0.989 197 E CA 0.991 57.464 56.400 0.122 0.000 0.800 197 E CB 0.135 29.890 29.700 0.091 0.000 0.746 197 E HN 0.196 nan 8.360 nan 0.000 0.452 198 K N -0.005 120.483 120.400 0.146 0.000 2.097 198 K HA -0.162 4.158 4.320 0.001 0.000 0.205 198 K C 2.084 178.789 176.600 0.175 0.000 1.050 198 K CA 1.093 57.466 56.287 0.144 0.000 0.938 198 K CB -0.537 32.054 32.500 0.152 0.000 0.718 198 K HN 0.304 nan 8.250 nan 0.000 0.442 199 Y N 2.184 122.546 120.300 0.104 0.000 2.133 199 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 199 Y C 2.092 178.039 175.900 0.078 0.000 1.134 199 Y CA 1.246 59.407 58.100 0.102 0.000 1.133 199 Y CB -0.534 37.998 38.460 0.121 0.000 0.987 199 Y HN -0.121 nan 8.280 nan 0.000 0.502 200 L N -0.035 121.175 121.223 -0.022 0.000 2.013 200 L HA -0.329 4.011 4.340 0.001 0.000 0.212 200 L C 2.515 179.314 176.870 -0.119 0.000 1.073 200 L CA 2.026 56.798 54.840 -0.113 0.000 0.753 200 L CB -0.762 41.312 42.059 0.024 0.000 0.890 200 L HN 0.325 nan 8.230 nan 0.000 0.432 201 Q N -0.460 119.317 119.800 -0.039 0.000 2.124 201 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 201 Q C 2.420 178.392 176.000 -0.047 0.000 0.977 201 Q CA 1.474 57.263 55.803 -0.023 0.000 0.850 201 Q CB -0.287 28.463 28.738 0.020 0.000 0.901 201 Q HN 0.560 nan 8.270 nan 0.000 0.429 202 A N 0.863 123.647 122.820 -0.059 0.000 1.978 202 A HA -0.138 4.182 4.320 0.001 0.000 0.220 202 A C 1.148 178.666 177.584 -0.110 0.000 1.170 202 A CA 0.828 52.831 52.037 -0.057 0.000 0.636 202 A CB -0.429 18.564 19.000 -0.011 0.000 0.810 202 A HN 0.197 nan 8.150 nan 0.000 0.448 203 I N 0.000 120.449 120.570 -0.202 0.000 2.984 203 I HA 0.000 4.170 4.170 0.001 0.000 0.288 203 I CA 0.000 61.202 61.300 -0.163 0.000 1.566 203 I CB 0.000 37.863 38.000 -0.228 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494