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 1ruq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQAAFS NPVTLGASAS IScRSSSNGI IHMYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSKLASGAPD RFSGSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDTKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 2.771 123.360 120.570 0.032 0.000 2.517 2 I HA 0.195 4.359 4.170 -0.009 0.000 0.285 2 I C 0.101 176.241 176.117 0.039 0.000 1.106 2 I CA -0.421 60.899 61.300 0.034 0.000 1.402 2 I CB 0.934 38.953 38.000 0.032 0.000 1.399 2 I HN 0.184 nan 8.210 nan 0.000 0.535 3 V N 8.192 128.131 119.914 0.041 0.000 2.383 3 V HA 0.313 4.428 4.120 -0.009 0.000 0.275 3 V C 0.167 176.290 176.094 0.049 0.000 1.036 3 V CA -0.531 61.797 62.300 0.047 0.000 0.889 3 V CB 1.306 33.155 31.823 0.044 0.000 0.985 3 V HN 0.458 nan 8.190 nan 0.000 0.459 4 L N 4.769 126.023 121.223 0.051 0.000 2.280 4 L HA 0.486 4.820 4.340 -0.009 0.000 0.287 4 L C 0.152 177.059 176.870 0.061 0.000 1.023 4 L CA -0.138 54.729 54.840 0.045 0.000 0.819 4 L CB 1.588 43.651 42.059 0.007 0.000 1.212 4 L HN 0.578 nan 8.230 nan 0.000 0.420 5 T N 3.208 117.800 114.554 0.064 0.000 2.749 5 T HA 0.469 4.813 4.350 -0.009 0.000 0.287 5 T C -0.301 174.440 174.700 0.067 0.000 0.970 5 T CA -0.526 61.609 62.100 0.059 0.000 0.980 5 T CB 1.249 70.145 68.868 0.047 0.000 0.924 5 T HN 0.500 nan 8.240 nan 0.000 0.456 6 Q N 1.112 120.947 119.800 0.058 0.000 2.423 6 Q HA 0.701 5.036 4.340 -0.009 0.000 0.278 6 Q C -0.691 175.305 176.000 -0.007 0.000 1.097 6 Q CA -1.151 54.691 55.803 0.064 0.000 0.809 6 Q CB 2.419 31.217 28.738 0.100 0.000 1.391 6 Q HN 0.765 nan 8.270 nan 0.000 0.428 7 A N 0.700 123.487 122.820 -0.055 0.000 2.386 7 A HA 0.480 4.794 4.320 -0.009 0.000 0.248 7 A C 0.852 178.312 177.584 -0.205 0.000 1.082 7 A CA 0.510 52.425 52.037 -0.203 0.000 0.789 7 A CB 0.347 19.170 19.000 -0.294 0.000 1.025 7 A HN 0.918 nan 8.150 nan 0.000 0.490 8 A N 1.387 124.027 122.820 -0.299 0.000 2.014 8 A HA 0.379 4.693 4.320 -0.009 0.000 0.218 8 A C 0.491 178.071 177.584 -0.006 0.000 1.163 8 A CA 1.407 53.382 52.037 -0.105 0.000 0.652 8 A CB -0.468 18.549 19.000 0.028 0.000 0.808 8 A HN 1.389 nan 8.150 nan 0.000 0.449 9 F N -2.402 117.570 119.950 0.037 0.000 2.643 9 F HA 0.717 5.238 4.527 -0.010 0.000 0.314 9 F C -0.235 175.591 175.800 0.043 0.000 1.096 9 F CA -1.117 56.908 58.000 0.043 0.000 0.953 9 F CB 0.930 39.950 39.000 0.033 0.000 1.345 9 F HN -0.039 nan 8.300 nan 0.000 0.468 10 S N 0.569 116.450 115.700 0.302 0.000 2.648 10 S HA 0.568 5.032 4.470 -0.009 0.000 0.305 10 S C -1.038 173.715 174.600 0.256 0.000 1.094 10 S CA -1.052 57.266 58.200 0.196 0.000 0.983 10 S CB 1.374 64.630 63.200 0.093 0.000 1.101 10 S HN 0.655 nan 8.310 nan 0.000 0.514 11 N N 1.991 120.800 118.700 0.182 0.000 2.479 11 N HA 0.317 5.051 4.740 -0.009 0.000 0.257 11 N C -2.665 172.917 175.510 0.120 0.000 1.232 11 N CA -1.127 52.012 53.050 0.147 0.000 0.920 11 N CB -0.344 38.205 38.487 0.103 0.000 1.105 11 N HN 0.460 nan 8.380 nan 0.000 0.444 12 P HA -0.003 nan 4.420 nan 0.000 0.264 12 P C -0.537 176.816 177.300 0.089 0.000 1.183 12 P CA 0.174 63.355 63.100 0.136 0.000 0.763 12 P CB 0.591 32.404 31.700 0.188 0.000 0.807 13 V N 3.598 123.551 119.914 0.066 0.000 2.581 13 V HA 0.268 4.382 4.120 -0.009 0.000 0.303 13 V C 0.440 176.539 176.094 0.008 0.000 1.041 13 V CA -0.444 61.872 62.300 0.027 0.000 0.907 13 V CB 1.796 33.622 31.823 0.006 0.000 0.994 13 V HN 0.454 nan 8.190 nan 0.000 0.442 14 T N 5.340 119.891 114.554 -0.004 0.000 2.870 14 T HA 0.279 4.623 4.350 -0.009 0.000 0.300 14 T C -0.052 174.628 174.700 -0.032 0.000 0.989 14 T CA -0.129 61.959 62.100 -0.019 0.000 1.139 14 T CB 0.592 69.451 68.868 -0.015 0.000 0.920 14 T HN 0.472 nan 8.240 nan 0.000 0.537 15 L N 3.686 124.884 121.223 -0.043 0.000 2.578 15 L HA 0.355 4.690 4.340 -0.009 0.000 0.279 15 L C 1.335 178.179 176.870 -0.044 0.000 1.227 15 L CA 1.817 56.630 54.840 -0.046 0.000 0.900 15 L CB -0.507 41.520 42.059 -0.053 0.000 1.144 15 L HN 0.958 nan 8.230 nan 0.000 0.496 16 G N 2.580 111.351 108.800 -0.049 0.000 2.217 16 G HA2 -0.168 3.786 3.960 -0.009 0.000 0.246 16 G HA3 -0.168 3.786 3.960 -0.009 0.000 0.246 16 G C 0.369 175.236 174.900 -0.054 0.000 0.990 16 G CA 0.314 45.384 45.100 -0.051 0.000 0.627 16 G HN 1.267 nan 8.290 nan 0.000 0.522 17 A N 0.050 122.838 122.820 -0.052 0.000 2.252 17 A HA 0.859 5.173 4.320 -0.009 0.000 0.305 17 A C 0.762 178.304 177.584 -0.069 0.000 1.097 17 A CA 0.750 52.756 52.037 -0.052 0.000 0.849 17 A CB 0.795 19.773 19.000 -0.038 0.000 1.142 17 A HN 0.990 nan 8.150 nan 0.000 0.499 18 S N -0.776 114.883 115.700 -0.068 0.000 2.617 18 S HA 0.655 5.119 4.470 -0.009 0.000 0.269 18 S C 0.093 174.644 174.600 -0.082 0.000 1.292 18 S CA 0.215 58.364 58.200 -0.085 0.000 1.010 18 S CB 1.219 64.374 63.200 -0.074 0.000 0.944 18 S HN 1.498 nan 8.310 nan 0.000 0.536 19 A N 1.250 124.007 122.820 -0.106 0.000 2.594 19 A HA 0.776 5.091 4.320 -0.009 0.000 0.295 19 A C -0.916 176.588 177.584 -0.133 0.000 1.071 19 A CA -0.695 51.279 52.037 -0.105 0.000 0.685 19 A CB 1.537 20.470 19.000 -0.111 0.000 1.285 19 A HN 0.607 nan 8.150 nan 0.000 0.405 20 S N 0.602 116.229 115.700 -0.122 0.000 2.541 20 S HA 0.745 5.210 4.470 -0.009 0.000 0.280 20 S C -1.041 173.471 174.600 -0.146 0.000 1.112 20 S CA -0.482 57.633 58.200 -0.141 0.000 0.925 20 S CB 1.277 64.424 63.200 -0.090 0.000 1.067 20 S HN 0.549 nan 8.310 nan 0.000 0.479 21 I N 2.867 123.311 120.570 -0.210 0.000 2.498 21 I HA 0.468 4.633 4.170 -0.009 0.000 0.290 21 I C 0.224 176.320 176.117 -0.034 0.000 1.032 21 I CA -0.496 60.710 61.300 -0.156 0.000 1.073 21 I CB 1.790 39.611 38.000 -0.299 0.000 1.251 21 I HN 0.761 nan 8.210 nan 0.000 0.426 22 S N 4.914 120.696 115.700 0.137 0.000 2.664 22 S HA 0.761 5.225 4.470 -0.009 0.000 0.304 22 S C -0.670 174.174 174.600 0.407 0.000 1.099 22 S CA -0.634 57.730 58.200 0.272 0.000 1.003 22 S CB 2.414 65.699 63.200 0.142 0.000 1.092 22 S HN 0.786 nan 8.310 nan 0.000 0.525 23 c N 1.687 120.543 118.600 0.426 0.000 2.782 23 c HA 0.772 5.337 4.570 -0.009 0.000 0.328 23 c C -0.854 173.412 174.090 0.292 0.000 1.145 23 c CA -0.422 56.082 56.329 0.292 0.000 1.358 23 c CB 1.025 43.599 42.510 0.106 0.000 1.841 23 c HN 1.163 nan 8.230 nan 0.000 0.477 24 R N 3.224 123.836 120.500 0.187 0.000 2.494 24 R HA 0.662 4.997 4.340 -0.009 0.000 0.305 24 R C -0.562 175.833 176.300 0.157 0.000 0.959 24 R CA 0.020 56.211 56.100 0.152 0.000 0.864 24 R CB 1.819 32.165 30.300 0.077 0.000 1.159 24 R HN 0.838 nan 8.270 nan 0.000 0.446 25 S N 0.930 116.750 115.700 0.200 0.000 2.565 25 S HA 0.133 4.597 4.470 -0.009 0.000 0.290 25 S C 1.074 175.731 174.600 0.094 0.000 1.150 25 S CA -0.428 57.872 58.200 0.166 0.000 1.058 25 S CB 1.412 64.773 63.200 0.269 0.000 1.032 25 S HN 0.742 nan 8.310 nan 0.000 0.510 26 S N 2.548 118.289 115.700 0.069 0.000 2.453 26 S HA -0.027 4.437 4.470 -0.009 0.000 0.231 26 S C 1.202 175.829 174.600 0.044 0.000 1.005 26 S CA 1.119 59.348 58.200 0.048 0.000 0.949 26 S CB -0.284 62.940 63.200 0.040 0.000 0.774 26 S HN 0.975 nan 8.310 nan 0.000 0.510 27 S N -0.309 115.428 115.700 0.063 0.000 2.546 27 S HA 0.237 4.702 4.470 -0.009 0.000 0.282 27 S C 0.770 175.393 174.600 0.037 0.000 1.074 27 S CA -0.433 57.791 58.200 0.041 0.000 1.254 27 S CB -0.507 62.714 63.200 0.035 0.000 1.103 27 S HN 0.330 nan 8.310 nan 0.000 0.589 28 N N 2.125 120.854 118.700 0.048 0.000 2.383 28 N HA 0.240 4.975 4.740 -0.009 0.000 0.192 28 N C 1.263 176.787 175.510 0.023 0.000 1.141 28 N CA 0.962 54.034 53.050 0.038 0.000 0.851 28 N CB 0.424 38.941 38.487 0.050 0.000 0.976 28 N HN 0.805 nan 8.380 nan 0.000 0.465 29 G N 0.881 109.693 108.800 0.021 0.000 2.159 29 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.256 29 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.256 29 G C 0.012 174.898 174.900 -0.024 0.000 0.977 29 G CA -0.196 44.905 45.100 0.002 0.000 0.652 29 G HN 0.333 nan 8.290 nan 0.000 0.531 30 I N 1.887 122.433 120.570 -0.040 0.000 2.359 30 I HA 0.377 4.542 4.170 -0.009 0.000 0.294 30 I C 0.448 176.439 176.117 -0.211 0.000 0.987 30 I CA -1.088 60.123 61.300 -0.149 0.000 1.225 30 I CB 1.293 39.159 38.000 -0.223 0.000 1.366 30 I HN -0.113 nan 8.210 nan 0.000 0.466 31 I N 5.768 126.204 120.570 -0.224 0.000 2.301 31 I HA 0.113 4.278 4.170 -0.009 0.000 0.292 31 I C 0.522 176.417 176.117 -0.370 0.000 1.046 31 I CA -0.296 60.899 61.300 -0.175 0.000 1.282 31 I CB 0.188 38.140 38.000 -0.080 0.000 1.409 31 I HN 0.513 nan 8.210 nan 0.000 0.484 32 H N 6.672 125.631 119.070 -0.184 0.000 2.966 32 H HA 0.196 4.746 4.556 -0.010 0.000 0.217 32 H C -0.092 174.944 175.328 -0.486 0.000 1.906 32 H CA -0.145 55.749 56.048 -0.258 0.000 1.351 32 H CB 0.212 29.930 29.762 -0.072 0.000 1.722 32 H HN 0.464 nan 8.280 nan 0.000 0.562 33 M N 1.663 120.774 119.600 -0.815 0.000 2.393 33 M HA 0.376 4.851 4.480 -0.009 0.000 0.316 33 M C -2.026 173.569 176.300 -1.174 0.000 1.087 33 M CA -0.733 54.023 55.300 -0.907 0.000 0.937 33 M CB 1.396 33.368 32.600 -1.047 0.000 1.668 33 M HN 0.001 nan 8.290 nan 0.000 0.438 34 Y N 2.012 122.038 120.300 -0.458 0.000 2.553 34 Y HA 0.693 5.238 4.550 -0.009 0.000 0.347 34 Y C -1.656 173.952 175.900 -0.486 0.000 1.019 34 Y CA -0.686 57.187 58.100 -0.378 0.000 1.032 34 Y CB 1.577 39.817 38.460 -0.366 0.000 1.284 34 Y HN 0.768 nan 8.280 nan 0.000 0.466 35 W N 1.550 122.758 121.300 -0.153 0.000 2.600 35 W HA 0.651 5.305 4.660 -0.010 0.000 0.325 35 W C -1.520 174.881 176.519 -0.197 0.000 1.034 35 W CA -0.615 56.693 57.345 -0.062 0.000 1.226 35 W CB 1.304 30.764 29.460 0.001 0.000 1.379 35 W HN 0.337 nan 8.180 nan 0.000 0.466 36 Y N 3.033 123.589 120.300 0.428 0.000 2.524 36 Y HA 0.652 5.196 4.550 -0.009 0.000 0.344 36 Y C -0.536 175.500 175.900 0.227 0.000 1.012 36 Y CA -1.362 56.901 58.100 0.272 0.000 1.068 36 Y CB 1.828 40.437 38.460 0.248 0.000 1.249 36 Y HN 0.184 nan 8.280 nan 0.000 0.468 37 L N 2.909 124.247 121.223 0.192 0.000 2.381 37 L HA 0.557 4.891 4.340 -0.009 0.000 0.274 37 L C -1.157 175.693 176.870 -0.034 0.000 0.988 37 L CA -0.571 54.182 54.840 -0.144 0.000 0.824 37 L CB 1.935 43.740 42.059 -0.424 0.000 1.263 37 L HN 0.724 nan 8.230 nan 0.000 0.410 38 Q N 4.308 124.102 119.800 -0.010 0.000 2.327 38 Q HA 0.450 4.784 4.340 -0.009 0.000 0.270 38 Q C -1.233 174.764 176.000 -0.004 0.000 1.022 38 Q CA -0.657 55.164 55.803 0.030 0.000 0.773 38 Q CB 1.286 30.090 28.738 0.110 0.000 1.251 38 Q HN 0.698 nan 8.270 nan 0.000 0.457 39 K N 3.905 124.297 120.400 -0.013 0.000 2.118 39 K HA 0.411 4.725 4.320 -0.009 0.000 0.264 39 K C -2.459 174.152 176.600 0.019 0.000 1.000 39 K CA -1.932 54.355 56.287 0.000 0.000 0.929 39 K CB 0.740 33.242 32.500 0.002 0.000 1.021 39 K HN 0.445 nan 8.250 nan 0.000 0.463 40 P HA -0.106 nan 4.420 nan 0.000 0.260 40 P C 0.388 177.703 177.300 0.024 0.000 1.172 40 P CA 1.087 64.208 63.100 0.036 0.000 0.760 40 P CB 0.231 31.956 31.700 0.042 0.000 0.773 41 G N 1.861 110.674 108.800 0.022 0.000 2.166 41 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.260 41 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.260 41 G C 0.027 174.928 174.900 0.002 0.000 0.986 41 G CA -0.002 45.104 45.100 0.011 0.000 0.683 41 G HN 0.583 nan 8.290 nan 0.000 0.527 42 Q N -0.590 119.210 119.800 -0.001 0.000 2.445 42 Q HA 0.667 5.002 4.340 -0.009 0.000 0.281 42 Q C -0.189 175.798 176.000 -0.021 0.000 1.101 42 Q CA -0.687 55.111 55.803 -0.008 0.000 0.833 42 Q CB 1.644 30.381 28.738 -0.002 0.000 1.416 42 Q HN 0.191 nan 8.270 nan 0.000 0.451 43 S N 2.338 118.023 115.700 -0.026 0.000 2.584 43 S HA 0.326 4.791 4.470 -0.009 0.000 0.273 43 S C -2.141 172.436 174.600 -0.039 0.000 1.311 43 S CA -0.945 57.228 58.200 -0.045 0.000 1.034 43 S CB 0.307 63.483 63.200 -0.040 0.000 0.939 43 S HN 0.382 nan 8.310 nan 0.000 0.513 44 P HA 0.054 nan 4.420 nan 0.000 0.269 44 P C -1.017 176.310 177.300 0.045 0.000 1.215 44 P CA -0.282 62.799 63.100 -0.032 0.000 0.780 44 P CB 0.427 32.039 31.700 -0.147 0.000 0.898 45 Q N 1.390 121.260 119.800 0.117 0.000 2.353 45 Q HA 0.447 4.781 4.340 -0.009 0.000 0.268 45 Q C -1.377 174.763 176.000 0.234 0.000 1.045 45 Q CA -1.082 54.800 55.803 0.131 0.000 0.811 45 Q CB 1.569 30.335 28.738 0.047 0.000 1.305 45 Q HN 0.310 nan 8.270 nan 0.000 0.447 46 L N 4.826 126.174 121.223 0.209 0.000 2.331 46 L HA 0.214 4.548 4.340 -0.009 0.000 0.278 46 L C -0.581 176.288 176.870 -0.001 0.000 1.106 46 L CA 0.542 55.420 54.840 0.063 0.000 0.824 46 L CB 0.619 42.706 42.059 0.048 0.000 1.142 46 L HN 0.965 nan 8.230 nan 0.000 0.443 47 L N 4.856 126.052 121.223 -0.045 0.000 2.515 47 L HA 0.335 4.669 4.340 -0.009 0.000 0.202 47 L C -0.189 176.714 176.870 0.054 0.000 1.056 47 L CA -0.033 54.772 54.840 -0.058 0.000 0.847 47 L CB 0.218 42.142 42.059 -0.224 0.000 1.131 47 L HN 0.426 nan 8.230 nan 0.000 0.484 48 I N 0.155 120.789 120.570 0.106 0.000 2.533 48 I HA 0.291 4.455 4.170 -0.009 0.000 0.290 48 I C -1.068 175.150 176.117 0.169 0.000 1.056 48 I CA -0.672 60.716 61.300 0.146 0.000 1.057 48 I CB 1.630 39.752 38.000 0.202 0.000 1.240 48 I HN 0.011 nan 8.210 nan 0.000 0.423 49 Y N 2.615 122.920 120.300 0.008 0.000 2.524 49 Y HA 0.580 5.125 4.550 -0.009 0.000 0.344 49 Y C 0.248 176.031 175.900 -0.195 0.000 1.012 49 Y CA -1.469 56.626 58.100 -0.009 0.000 1.068 49 Y CB 1.113 39.672 38.460 0.164 0.000 1.249 49 Y HN 0.681 nan 8.280 nan 0.000 0.468 50 Q N 4.236 123.760 119.800 -0.460 0.000 2.451 50 Q HA -0.362 3.973 4.340 -0.009 0.000 0.305 50 Q C 0.816 176.606 176.000 -0.350 0.000 1.345 50 Q CA 0.947 56.482 55.803 -0.447 0.000 0.854 50 Q CB -1.016 27.560 28.738 -0.270 0.000 1.162 50 Q HN 1.098 nan 8.270 nan 0.000 0.440 51 M N -1.974 117.419 119.600 -0.344 0.000 2.788 51 M HA -0.420 4.054 4.480 -0.009 0.000 0.141 51 M C 0.522 176.818 176.300 -0.007 0.000 0.705 51 M CA 2.595 57.826 55.300 -0.114 0.000 0.538 51 M CB -1.257 31.351 32.600 0.013 0.000 1.991 51 M HN 0.698 nan 8.290 nan 0.000 0.256 52 S N -1.554 114.081 115.700 -0.110 0.000 2.960 52 S HA 0.379 4.843 4.470 -0.009 0.000 0.256 52 S C -0.189 174.303 174.600 -0.180 0.000 1.017 52 S CA -0.758 57.390 58.200 -0.086 0.000 1.144 52 S CB 0.443 63.613 63.200 -0.050 0.000 1.109 52 S HN 0.545 nan 8.310 nan 0.000 0.638 53 K N 1.753 121.922 120.400 -0.386 0.000 2.211 53 K HA 0.428 4.743 4.320 -0.009 0.000 0.275 53 K C -0.994 175.364 176.600 -0.404 0.000 1.024 53 K CA -0.787 55.165 56.287 -0.558 0.000 0.887 53 K CB 1.445 33.255 32.500 -1.149 0.000 1.084 53 K HN 0.176 nan 8.250 nan 0.000 0.463 54 L N 3.391 124.555 121.223 -0.097 0.000 2.418 54 L HA 0.122 4.456 4.340 -0.009 0.000 0.274 54 L C -0.110 176.923 176.870 0.270 0.000 1.135 54 L CA 0.445 55.335 54.840 0.083 0.000 0.870 54 L CB 0.139 42.248 42.059 0.083 0.000 1.154 54 L HN 0.769 nan 8.230 nan 0.000 0.462 55 A N 3.910 126.913 122.820 0.306 0.000 2.425 55 A HA 0.328 4.642 4.320 -0.009 0.000 0.242 55 A C 0.451 178.127 177.584 0.154 0.000 1.077 55 A CA 0.035 52.240 52.037 0.280 0.000 0.781 55 A CB 0.078 19.179 19.000 0.167 0.000 1.020 55 A HN 0.804 nan 8.150 nan 0.000 0.494 56 S N 0.321 116.076 115.700 0.091 0.000 2.531 56 S HA 0.462 4.927 4.470 -0.009 0.000 0.279 56 S C 1.311 175.944 174.600 0.054 0.000 1.305 56 S CA 0.890 59.129 58.200 0.064 0.000 1.058 56 S CB 0.058 63.276 63.200 0.030 0.000 0.899 56 S HN 2.372 nan 8.310 nan 0.000 0.493 57 G N 2.685 111.521 108.800 0.060 0.000 2.194 57 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.236 57 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.236 57 G C 0.091 175.035 174.900 0.074 0.000 0.987 57 G CA -0.016 45.117 45.100 0.056 0.000 0.635 57 G HN 1.349 nan 8.290 nan 0.000 0.520 58 A N 1.428 124.303 122.820 0.092 0.000 2.292 58 A HA 0.818 5.132 4.320 -0.009 0.000 0.319 58 A C -1.638 176.054 177.584 0.180 0.000 1.206 58 A CA -1.201 50.911 52.037 0.124 0.000 0.835 58 A CB 1.167 20.220 19.000 0.090 0.000 1.164 58 A HN 0.238 nan 8.150 nan 0.000 0.505 59 P HA 0.109 nan 4.420 nan 0.000 0.271 59 P C -0.531 176.890 177.300 0.202 0.000 1.216 59 P CA -0.034 63.185 63.100 0.199 0.000 0.776 59 P CB 0.834 32.646 31.700 0.186 0.000 0.881 60 D N 1.663 122.123 120.400 0.099 0.000 2.390 60 D HA -0.109 4.526 4.640 -0.009 0.000 0.235 60 D C 1.278 177.582 176.300 0.006 0.000 1.040 60 D CA 0.546 54.586 54.000 0.067 0.000 0.923 60 D CB -0.408 40.413 40.800 0.036 0.000 0.886 60 D HN 0.320 nan 8.370 nan 0.000 0.532 61 R N -0.765 119.696 120.500 -0.067 0.000 2.189 61 R HA 0.086 4.420 4.340 -0.009 0.000 0.218 61 R C -0.048 176.061 176.300 -0.318 0.000 1.074 61 R CA 0.327 56.282 56.100 -0.243 0.000 0.991 61 R CB -0.071 29.987 30.300 -0.403 0.000 0.883 61 R HN 0.194 nan 8.270 nan 0.000 0.457 62 F N 0.522 120.458 119.950 -0.023 0.000 2.394 62 F HA 0.219 4.741 4.527 -0.010 0.000 0.340 62 F C 0.622 176.388 175.800 -0.056 0.000 1.105 62 F CA -0.481 57.490 58.000 -0.048 0.000 1.124 62 F CB 1.579 40.573 39.000 -0.010 0.000 1.145 62 F HN -0.142 nan 8.300 nan 0.000 0.505 63 S N 0.975 116.732 115.700 0.095 0.000 2.579 63 S HA 0.928 5.392 4.470 -0.009 0.000 0.272 63 S C -0.788 173.794 174.600 -0.030 0.000 1.141 63 S CA -0.796 57.417 58.200 0.023 0.000 0.843 63 S CB 1.757 64.951 63.200 -0.009 0.000 1.122 63 S HN 0.977 nan 8.310 nan 0.000 0.468 64 G N 0.218 109.012 108.800 -0.010 0.000 2.563 64 G HA2 0.777 4.731 3.960 -0.009 0.000 0.302 64 G HA3 0.777 4.731 3.960 -0.009 0.000 0.302 64 G C -0.734 174.201 174.900 0.059 0.000 1.301 64 G CA -0.340 44.772 45.100 0.019 0.000 0.965 64 G HN 1.652 nan 8.290 nan 0.000 0.480 65 S N -0.805 114.965 115.700 0.116 0.000 2.688 65 S HA 0.976 5.440 4.470 -0.009 0.000 0.275 65 S C -0.200 174.501 174.600 0.169 0.000 1.175 65 S CA -0.115 58.145 58.200 0.099 0.000 0.818 65 S CB 1.757 64.978 63.200 0.035 0.000 1.157 65 S HN 2.425 nan 8.310 nan 0.000 0.482 66 G N -0.192 108.652 108.800 0.072 0.000 2.321 66 G HA2 0.430 4.385 3.960 -0.009 0.000 0.298 66 G HA3 0.430 4.385 3.960 -0.009 0.000 0.298 66 G C 0.025 174.842 174.900 -0.138 0.000 1.385 66 G CA 0.152 45.225 45.100 -0.045 0.000 0.856 66 G HN 1.695 nan 8.290 nan 0.000 0.584 67 S N -1.453 114.068 115.700 -0.299 0.000 2.535 67 S HA 0.464 4.928 4.470 -0.009 0.000 0.214 67 S C 1.760 176.236 174.600 -0.206 0.000 0.980 67 S CA 1.233 59.307 58.200 -0.211 0.000 0.907 67 S CB 0.640 63.720 63.200 -0.199 0.000 0.790 67 S HN 2.796 nan 8.310 nan 0.000 0.510 68 G N 0.174 108.778 108.800 -0.328 0.000 2.278 68 G HA2 -0.214 3.740 3.960 -0.009 0.000 0.210 68 G HA3 -0.214 3.740 3.960 -0.009 0.000 0.210 68 G C 0.816 175.620 174.900 -0.160 0.000 1.000 68 G CA 0.394 45.437 45.100 -0.095 0.000 0.635 68 G HN 0.510 nan 8.290 nan 0.000 0.495 69 T N 0.088 114.363 114.554 -0.466 0.000 2.989 69 T HA 0.287 4.631 4.350 -0.009 0.000 0.250 69 T C -0.040 174.337 174.700 -0.537 0.000 0.981 69 T CA 0.594 62.514 62.100 -0.300 0.000 0.980 69 T CB 0.723 69.512 68.868 -0.133 0.000 1.133 69 T HN 0.330 nan 8.240 nan 0.000 0.489 70 D N 0.768 120.680 120.400 -0.813 0.000 2.362 70 D HA 0.560 5.194 4.640 -0.009 0.000 0.247 70 D C -1.326 174.465 176.300 -0.849 0.000 1.050 70 D CA -0.258 53.408 54.000 -0.555 0.000 0.839 70 D CB 1.880 42.537 40.800 -0.239 0.000 1.283 70 D HN 0.129 nan 8.370 nan 0.000 0.477 71 F N -0.140 119.870 119.950 0.100 0.000 2.588 71 F HA 0.477 4.999 4.527 -0.009 0.000 0.314 71 F C 0.347 176.322 175.800 0.292 0.000 1.069 71 F CA -0.677 57.437 58.000 0.189 0.000 0.931 71 F CB 2.262 41.383 39.000 0.202 0.000 1.260 71 F HN -0.080 nan 8.300 nan 0.000 0.465 72 T N 2.790 117.607 114.554 0.438 0.000 2.928 72 T HA 0.509 4.854 4.350 -0.009 0.000 0.296 72 T C -1.599 173.080 174.700 -0.034 0.000 1.000 72 T CA -0.441 61.776 62.100 0.195 0.000 0.989 72 T CB 1.710 70.616 68.868 0.063 0.000 1.005 72 T HN 0.490 nan 8.240 nan 0.000 0.442 73 L N 3.607 124.544 121.223 -0.477 0.000 2.282 73 L HA 0.689 5.024 4.340 -0.009 0.000 0.288 73 L C -0.327 176.296 176.870 -0.412 0.000 1.033 73 L CA -0.201 54.159 54.840 -0.800 0.000 0.807 73 L CB 0.710 41.748 42.059 -1.702 0.000 1.209 73 L HN 0.537 nan 8.230 nan 0.000 0.423 74 R N 5.209 125.565 120.500 -0.240 0.000 2.711 74 R HA 0.693 5.027 4.340 -0.009 0.000 0.284 74 R C -1.246 174.968 176.300 -0.144 0.000 0.968 74 R CA -0.793 55.206 56.100 -0.168 0.000 0.924 74 R CB 2.026 32.256 30.300 -0.117 0.000 1.162 74 R HN 0.637 nan 8.270 nan 0.000 0.465 75 I N 1.874 122.327 120.570 -0.195 0.000 2.448 75 I HA 0.074 4.238 4.170 -0.009 0.000 0.281 75 I C 1.278 177.256 176.117 -0.231 0.000 1.027 75 I CA -0.269 60.847 61.300 -0.306 0.000 1.111 75 I CB 2.049 39.842 38.000 -0.345 0.000 1.236 75 I HN 0.778 nan 8.210 nan 0.000 0.452 76 S N 5.716 121.286 115.700 -0.217 0.000 2.359 76 S HA -0.010 4.455 4.470 -0.009 0.000 0.224 76 S C 0.954 175.469 174.600 -0.140 0.000 1.035 76 S CA 0.768 58.878 58.200 -0.150 0.000 1.018 76 S CB -0.029 63.095 63.200 -0.126 0.000 0.876 76 S HN 0.642 nan 8.310 nan 0.000 0.448 77 R N 0.733 121.130 120.500 -0.172 0.000 2.500 77 R HA 0.538 4.873 4.340 -0.009 0.000 0.299 77 R C -1.718 174.485 176.300 -0.162 0.000 1.038 77 R CA -0.456 55.562 56.100 -0.137 0.000 0.903 77 R CB 2.093 32.328 30.300 -0.108 0.000 1.177 77 R HN 0.095 nan 8.270 nan 0.000 0.455 78 V N 3.389 123.225 119.914 -0.130 0.000 2.572 78 V HA 0.069 4.183 4.120 -0.009 0.000 0.291 78 V C 0.533 176.584 176.094 -0.072 0.000 1.039 78 V CA 0.298 62.532 62.300 -0.109 0.000 1.055 78 V CB 0.953 32.732 31.823 -0.074 0.000 0.969 78 V HN 0.685 nan 8.190 nan 0.000 0.482 79 E N 2.594 122.764 120.200 -0.050 0.000 2.281 79 E HA 0.590 4.934 4.350 -0.009 0.000 0.262 79 E C 0.879 177.479 176.600 0.000 0.000 0.933 79 E CA -0.387 55.998 56.400 -0.026 0.000 0.809 79 E CB 1.825 31.514 29.700 -0.018 0.000 1.242 79 E HN 0.603 nan 8.360 nan 0.000 0.418 80 A N 1.218 124.033 122.820 -0.009 0.000 1.940 80 A HA -0.233 4.082 4.320 -0.009 0.000 0.219 80 A C 1.901 179.493 177.584 0.014 0.000 1.176 80 A CA 1.999 54.029 52.037 -0.011 0.000 0.631 80 A CB -0.425 18.556 19.000 -0.031 0.000 0.814 80 A HN 0.657 nan 8.150 nan 0.000 0.446 81 E N 0.351 120.569 120.200 0.030 0.000 2.516 81 E HA -0.105 4.239 4.350 -0.009 0.000 0.199 81 E C 0.566 177.227 176.600 0.101 0.000 1.069 81 E CA 0.877 57.308 56.400 0.051 0.000 0.876 81 E CB -0.204 29.526 29.700 0.049 0.000 0.843 81 E HN 0.511 nan 8.360 nan 0.000 0.530 82 D N 0.009 120.490 120.400 0.135 0.000 2.355 82 D HA -0.046 4.588 4.640 -0.009 0.000 0.218 82 D C 0.327 176.790 176.300 0.272 0.000 1.004 82 D CA 0.540 54.694 54.000 0.257 0.000 0.880 82 D CB -0.072 40.891 40.800 0.272 0.000 0.911 82 D HN 0.205 nan 8.370 nan 0.000 0.528 83 V N -1.199 118.814 119.914 0.164 0.000 2.694 83 V HA 0.553 4.667 4.120 -0.009 0.000 0.306 83 V C 0.825 176.994 176.094 0.125 0.000 1.054 83 V CA 0.256 62.648 62.300 0.155 0.000 1.161 83 V CB 0.556 32.424 31.823 0.076 0.000 0.916 83 V HN 0.258 nan 8.190 nan 0.000 0.490 84 G N 2.656 111.542 108.800 0.143 0.000 2.351 84 G HA2 0.387 4.342 3.960 -0.009 0.000 0.279 84 G HA3 0.387 4.342 3.960 -0.009 0.000 0.279 84 G C -1.339 173.590 174.900 0.048 0.000 1.297 84 G CA -0.234 44.894 45.100 0.046 0.000 0.886 84 G HN 1.285 nan 8.290 nan 0.000 0.493 85 V N 0.718 120.605 119.914 -0.045 0.000 2.417 85 V HA 0.578 4.692 4.120 -0.009 0.000 0.291 85 V C -1.116 174.878 176.094 -0.166 0.000 1.024 85 V CA -0.641 61.624 62.300 -0.058 0.000 0.861 85 V CB 1.096 32.858 31.823 -0.100 0.000 0.985 85 V HN 0.562 nan 8.190 nan 0.000 0.436 86 Y N 4.366 124.661 120.300 -0.009 0.000 2.335 86 Y HA 0.615 5.160 4.550 -0.009 0.000 0.339 86 Y C -0.375 175.626 175.900 0.169 0.000 0.987 86 Y CA -0.578 57.627 58.100 0.175 0.000 1.140 86 Y CB 1.036 39.606 38.460 0.184 0.000 1.173 86 Y HN 0.530 nan 8.280 nan 0.000 0.486 87 Y N 1.803 122.396 120.300 0.489 0.000 2.393 87 Y HA 0.535 5.079 4.550 -0.010 0.000 0.341 87 Y C 0.184 176.246 175.900 0.270 0.000 0.988 87 Y CA -1.536 56.798 58.100 0.390 0.000 1.078 87 Y CB 1.185 39.868 38.460 0.371 0.000 1.203 87 Y HN 0.683 nan 8.280 nan 0.000 0.453 88 c N 0.738 119.360 118.600 0.036 0.000 2.351 88 c HA 1.022 5.586 4.570 -0.009 0.000 0.359 88 c C 0.143 174.132 174.090 -0.168 0.000 1.193 88 c CA -0.757 55.236 56.329 -0.560 0.000 2.270 88 c CB 0.310 42.206 42.510 -1.023 0.000 2.369 88 c HN 1.029 nan 8.230 nan 0.000 0.553 89 A N 1.891 124.547 122.820 -0.273 0.000 2.606 89 A HA 0.865 5.180 4.320 -0.009 0.000 0.293 89 A C -1.277 176.180 177.584 -0.211 0.000 1.082 89 A CA -0.512 51.350 52.037 -0.293 0.000 0.685 89 A CB 1.659 20.349 19.000 -0.516 0.000 1.284 89 A HN 1.238 nan 8.150 nan 0.000 0.408 90 Q N -0.030 119.640 119.800 -0.217 0.000 2.359 90 Q HA 0.633 4.968 4.340 -0.009 0.000 0.274 90 Q C -0.945 174.966 176.000 -0.149 0.000 1.074 90 Q CA -0.487 55.254 55.803 -0.103 0.000 0.810 90 Q CB 1.379 30.053 28.738 -0.107 0.000 1.342 90 Q HN 0.624 nan 8.270 nan 0.000 0.427 91 N N 2.120 120.724 118.700 -0.161 0.000 2.377 91 N HA 0.093 4.827 4.740 -0.009 0.000 0.259 91 N C -0.185 175.067 175.510 -0.429 0.000 1.332 91 N CA -0.325 52.324 53.050 -0.668 0.000 0.877 91 N CB 0.314 38.094 38.487 -1.179 0.000 1.299 91 N HN 0.575 nan 8.380 nan 0.000 0.501 92 L N 0.214 121.294 121.223 -0.238 0.000 2.027 92 L HA 0.263 4.598 4.340 -0.009 0.000 0.206 92 L C -0.010 176.760 176.870 -0.167 0.000 1.074 92 L CA 1.762 56.366 54.840 -0.394 0.000 0.745 92 L CB -0.087 41.898 42.059 -0.123 0.000 0.898 92 L HN 0.201 nan 8.230 nan 0.000 0.433 93 E N -0.921 119.289 120.200 0.017 0.000 2.369 93 E HA 0.440 4.784 4.350 -0.009 0.000 0.270 93 E C -1.317 175.372 176.600 0.149 0.000 0.909 93 E CA -0.868 55.575 56.400 0.072 0.000 0.775 93 E CB 1.943 31.659 29.700 0.026 0.000 1.270 93 E HN 0.042 nan 8.360 nan 0.000 0.445 94 L N 3.000 124.241 121.223 0.029 0.000 2.326 94 L HA 0.400 4.734 4.340 -0.009 0.000 0.278 94 L C -1.821 175.016 176.870 -0.054 0.000 1.092 94 L CA -1.675 53.101 54.840 -0.107 0.000 0.810 94 L CB 0.219 42.171 42.059 -0.179 0.000 1.153 94 L HN 0.325 nan 8.230 nan 0.000 0.439 95 P HA 0.189 nan 4.420 nan 0.000 0.282 95 P C -1.252 176.051 177.300 0.004 0.000 1.249 95 P CA -0.551 62.477 63.100 -0.121 0.000 0.806 95 P CB 0.648 32.306 31.700 -0.070 0.000 0.984 96 Y N 0.755 121.031 120.300 -0.040 0.000 2.597 96 Y HA 0.291 4.835 4.550 -0.010 0.000 0.336 96 Y C 1.632 177.494 175.900 -0.064 0.000 1.216 96 Y CA -0.152 57.900 58.100 -0.079 0.000 1.463 96 Y CB -0.189 38.205 38.460 -0.110 0.000 1.303 96 Y HN 0.386 nan 8.280 nan 0.000 0.576 97 T N -0.415 114.168 114.554 0.047 0.000 2.901 97 T HA 0.804 5.148 4.350 -0.009 0.000 0.293 97 T C -1.092 173.539 174.700 -0.115 0.000 1.084 97 T CA -0.928 61.202 62.100 0.050 0.000 1.008 97 T CB 1.552 70.465 68.868 0.074 0.000 1.170 97 T HN 0.187 nan 8.240 nan 0.000 0.509 98 F N -0.103 119.870 119.950 0.039 0.000 2.556 98 F HA 0.728 5.250 4.527 -0.008 0.000 0.327 98 F C 1.155 177.008 175.800 0.088 0.000 1.059 98 F CA -0.574 57.458 58.000 0.055 0.000 0.953 98 F CB 1.787 40.798 39.000 0.019 0.000 1.227 98 F HN 1.032 nan 8.300 nan 0.000 0.478 99 G N -0.059 108.928 108.800 0.312 0.000 2.616 99 G HA2 0.388 4.342 3.960 -0.009 0.000 0.268 99 G HA3 0.388 4.342 3.960 -0.009 0.000 0.268 99 G C 0.934 176.022 174.900 0.314 0.000 1.213 99 G CA -0.244 44.988 45.100 0.221 0.000 0.926 99 G HN 0.928 nan 8.290 nan 0.000 0.523 100 G N -1.472 107.445 108.800 0.194 0.000 2.744 100 G HA2 0.463 4.417 3.960 -0.009 0.000 0.211 100 G HA3 0.463 4.417 3.960 -0.009 0.000 0.211 100 G C 0.978 175.931 174.900 0.088 0.000 1.143 100 G CA 0.938 46.144 45.100 0.177 0.000 0.788 100 G HN 1.972 nan 8.290 nan 0.000 0.534 101 G N -1.404 107.357 108.800 -0.064 0.000 2.879 101 G HA2 0.081 4.035 3.960 -0.009 0.000 0.686 101 G HA3 0.081 4.035 3.960 -0.009 0.000 0.686 101 G C -0.488 174.287 174.900 -0.208 0.000 1.115 101 G CA -0.348 44.417 45.100 -0.558 0.000 0.770 101 G HN 0.550 nan 8.290 nan 0.000 0.601 102 T N 2.771 117.271 114.554 -0.089 0.000 2.792 102 T HA 0.517 4.861 4.350 -0.009 0.000 0.280 102 T C 0.419 175.185 174.700 0.110 0.000 0.990 102 T CA -0.553 61.570 62.100 0.038 0.000 0.960 102 T CB 1.604 70.532 68.868 0.100 0.000 0.939 102 T HN 0.709 nan 8.240 nan 0.000 0.439 103 K N 3.267 123.740 120.400 0.122 0.000 2.234 103 K HA 0.435 4.750 4.320 -0.009 0.000 0.282 103 K C -0.691 176.039 176.600 0.216 0.000 1.039 103 K CA -0.744 55.648 56.287 0.175 0.000 0.928 103 K CB 0.519 33.116 32.500 0.162 0.000 1.039 103 K HN 0.367 nan 8.250 nan 0.000 0.470 104 L N 4.514 125.896 121.223 0.264 0.000 2.275 104 L HA 0.306 4.641 4.340 -0.009 0.000 0.288 104 L C -0.840 176.148 176.870 0.197 0.000 1.046 104 L CA 0.197 55.165 54.840 0.213 0.000 0.805 104 L CB 1.100 43.308 42.059 0.248 0.000 1.193 104 L HN 0.758 nan 8.230 nan 0.000 0.426 105 E N 5.334 125.638 120.200 0.174 0.000 2.238 105 E HA 0.493 4.837 4.350 -0.009 0.000 0.267 105 E C -1.303 175.384 176.600 0.145 0.000 0.887 105 E CA -0.914 55.599 56.400 0.187 0.000 0.769 105 E CB 1.599 31.453 29.700 0.257 0.000 1.187 105 E HN 0.450 nan 8.360 nan 0.000 0.416 106 I N 2.657 123.290 120.570 0.106 0.000 2.428 106 I HA 0.220 4.384 4.170 -0.009 0.000 0.289 106 I C 0.314 176.439 176.117 0.014 0.000 1.019 106 I CA -0.434 60.885 61.300 0.031 0.000 1.351 106 I CB 0.982 38.958 38.000 -0.040 0.000 1.412 106 I HN 0.697 nan 8.210 nan 0.000 0.513 107 K N 7.144 127.539 120.400 -0.009 0.000 2.201 107 K HA 0.563 4.877 4.320 -0.009 0.000 0.278 107 K C -0.374 176.090 176.600 -0.227 0.000 1.027 107 K CA -0.484 55.784 56.287 -0.032 0.000 0.909 107 K CB 1.286 33.823 32.500 0.062 0.000 1.062 107 K HN 0.795 nan 8.250 nan 0.000 0.465 108 R N 1.563 121.758 120.500 -0.508 0.000 2.810 108 R HA 0.620 4.954 4.340 -0.009 0.000 0.266 108 R C -1.270 174.871 176.300 -0.265 0.000 1.061 108 R CA -1.108 54.754 56.100 -0.397 0.000 0.943 108 R CB 0.571 30.583 30.300 -0.479 0.000 1.237 108 R HN 0.461 nan 8.270 nan 0.000 0.459 109 A N 0.981 123.733 122.820 -0.113 0.000 2.445 109 A HA 0.205 4.520 4.320 -0.009 0.000 0.242 109 A C -0.579 177.090 177.584 0.142 0.000 1.075 109 A CA -0.203 51.849 52.037 0.026 0.000 0.777 109 A CB -0.152 18.862 19.000 0.023 0.000 1.013 109 A HN 0.650 nan 8.150 nan 0.000 0.493 110 D N 0.337 120.875 120.400 0.231 0.000 2.449 110 D HA 0.435 5.069 4.640 -0.009 0.000 0.236 110 D C 0.103 176.565 176.300 0.270 0.000 1.149 110 D CA 1.502 55.701 54.000 0.331 0.000 0.878 110 D CB 0.870 41.813 40.800 0.238 0.000 1.198 110 D HN 0.769 nan 8.370 nan 0.000 0.446 111 A N 0.844 123.867 122.820 0.339 0.000 2.437 111 A HA 0.656 4.970 4.320 -0.009 0.000 0.293 111 A C -0.474 177.242 177.584 0.220 0.000 1.038 111 A CA -0.678 51.502 52.037 0.237 0.000 0.708 111 A CB 1.370 20.493 19.000 0.205 0.000 1.251 111 A HN 0.546 nan 8.150 nan 0.000 0.409 112 A N 3.858 126.760 122.820 0.137 0.000 2.371 112 A HA 0.738 5.053 4.320 -0.009 0.000 0.257 112 A C -2.213 175.386 177.584 0.025 0.000 1.089 112 A CA -1.278 50.784 52.037 0.042 0.000 0.794 112 A CB -0.244 18.793 19.000 0.061 0.000 1.029 112 A HN 0.606 nan 8.150 nan 0.000 0.488 113 P HA 0.186 nan 4.420 nan 0.000 0.279 113 P C -0.551 176.783 177.300 0.058 0.000 1.239 113 P CA 0.034 63.173 63.100 0.065 0.000 0.789 113 P CB 0.757 32.395 31.700 -0.104 0.000 0.933 114 T N 2.393 117.011 114.554 0.106 0.000 2.727 114 T HA 0.267 4.612 4.350 -0.009 0.000 0.298 114 T C 0.244 175.004 174.700 0.101 0.000 0.942 114 T CA -0.249 61.901 62.100 0.083 0.000 0.997 114 T CB 0.137 69.056 68.868 0.086 0.000 0.917 114 T HN 0.100 nan 8.240 nan 0.000 0.487 115 V N 3.693 123.644 119.914 0.061 0.000 2.481 115 V HA 0.549 4.664 4.120 -0.009 0.000 0.286 115 V C 0.193 176.324 176.094 0.062 0.000 1.042 115 V CA -0.606 61.730 62.300 0.061 0.000 0.928 115 V CB 1.690 33.506 31.823 -0.012 0.000 0.986 115 V HN 0.893 nan 8.190 nan 0.000 0.462 116 S N 4.873 120.647 115.700 0.122 0.000 2.594 116 S HA 0.651 5.116 4.470 -0.009 0.000 0.296 116 S C -0.645 173.937 174.600 -0.030 0.000 1.124 116 S CA -0.365 57.858 58.200 0.038 0.000 1.011 116 S CB 1.700 65.056 63.200 0.261 0.000 1.016 116 S HN 0.682 nan 8.310 nan 0.000 0.485 117 I N 3.038 123.457 120.570 -0.253 0.000 2.493 117 I HA 0.693 4.857 4.170 -0.009 0.000 0.298 117 I C -1.868 174.014 176.117 -0.392 0.000 0.998 117 I CA -1.035 60.218 61.300 -0.079 0.000 1.137 117 I CB 0.916 38.985 38.000 0.115 0.000 1.310 117 I HN 0.538 nan 8.210 nan 0.000 0.445 118 F N 7.297 127.295 119.950 0.081 0.000 2.557 118 F HA 0.540 5.065 4.527 -0.003 0.000 0.316 118 F C -2.266 173.457 175.800 -0.129 0.000 1.141 118 F CA -2.094 55.872 58.000 -0.056 0.000 0.922 118 F CB 1.466 40.423 39.000 -0.072 0.000 1.194 118 F HN 0.254 nan 8.300 nan 0.000 0.443 119 P HA 0.277 nan 4.420 nan 0.000 0.277 119 P C -2.722 174.433 177.300 -0.241 0.000 1.271 119 P CA -1.617 61.210 63.100 -0.455 0.000 0.795 119 P CB 0.276 31.403 31.700 -0.955 0.000 1.101 120 P HA 0.036 nan 4.420 nan 0.000 0.269 120 P C 0.196 177.378 177.300 -0.197 0.000 1.209 120 P CA 0.285 63.192 63.100 -0.322 0.000 0.776 120 P CB 0.121 31.484 31.700 -0.562 0.000 0.876 121 S N 0.375 115.989 115.700 -0.142 0.000 2.617 121 S HA 0.149 4.614 4.470 -0.009 0.000 0.269 121 S C 1.458 176.011 174.600 -0.079 0.000 1.292 121 S CA 0.153 58.299 58.200 -0.090 0.000 1.010 121 S CB 0.647 63.804 63.200 -0.071 0.000 0.944 121 S HN 0.472 nan 8.310 nan 0.000 0.536 122 S N 1.086 116.757 115.700 -0.049 0.000 2.383 122 S HA -0.206 4.258 4.470 -0.009 0.000 0.229 122 S C 1.419 175.998 174.600 -0.034 0.000 1.030 122 S CA 1.191 59.371 58.200 -0.032 0.000 1.002 122 S CB -0.924 62.265 63.200 -0.018 0.000 0.829 122 S HN 0.867 nan 8.310 nan 0.000 0.467 123 E N 1.316 121.494 120.200 -0.038 0.000 2.110 123 E HA -0.233 4.111 4.350 -0.009 0.000 0.193 123 E C 2.310 178.884 176.600 -0.044 0.000 0.988 123 E CA 1.236 57.615 56.400 -0.035 0.000 0.804 123 E CB -0.358 29.322 29.700 -0.034 0.000 0.745 123 E HN 0.777 nan 8.360 nan 0.000 0.458 124 Q N 1.135 120.898 119.800 -0.062 0.000 2.083 124 Q HA -0.097 4.237 4.340 -0.009 0.000 0.198 124 Q C 2.364 178.323 176.000 -0.068 0.000 0.969 124 Q CA 0.627 56.386 55.803 -0.073 0.000 0.838 124 Q CB 0.026 28.703 28.738 -0.103 0.000 0.900 124 Q HN 0.272 nan 8.270 nan 0.000 0.436 125 L N 0.225 121.405 121.223 -0.071 0.000 2.042 125 L HA -0.201 4.134 4.340 -0.009 0.000 0.210 125 L C 2.436 179.293 176.870 -0.020 0.000 1.076 125 L CA 1.592 56.404 54.840 -0.047 0.000 0.749 125 L CB -0.643 41.399 42.059 -0.028 0.000 0.893 125 L HN 0.265 nan 8.230 nan 0.000 0.432 126 T N -0.916 113.626 114.554 -0.020 0.000 2.778 126 T HA -0.164 4.180 4.350 -0.009 0.000 0.269 126 T C 1.795 176.487 174.700 -0.012 0.000 1.050 126 T CA 1.634 63.727 62.100 -0.011 0.000 1.137 126 T CB -0.237 68.624 68.868 -0.013 0.000 0.860 126 T HN 0.532 nan 8.240 nan 0.000 0.468 127 S N -0.056 115.631 115.700 -0.021 0.000 2.634 127 S HA 0.431 4.895 4.470 -0.009 0.000 0.221 127 S C 1.664 176.253 174.600 -0.018 0.000 0.952 127 S CA 0.389 58.578 58.200 -0.019 0.000 0.930 127 S CB -0.063 63.122 63.200 -0.025 0.000 0.780 127 S HN 0.669 nan 8.310 nan 0.000 0.498 128 G N -0.137 108.654 108.800 -0.014 0.000 2.179 128 G HA2 -0.105 3.850 3.960 -0.009 0.000 0.260 128 G HA3 -0.105 3.850 3.960 -0.009 0.000 0.260 128 G C 0.343 175.232 174.900 -0.018 0.000 0.977 128 G CA -0.214 44.881 45.100 -0.007 0.000 0.641 128 G HN 1.161 nan 8.290 nan 0.000 0.533 129 G N -0.938 107.838 108.800 -0.042 0.000 2.441 129 G HA2 0.848 4.802 3.960 -0.009 0.000 0.334 129 G HA3 0.848 4.802 3.960 -0.009 0.000 0.334 129 G C -0.306 174.524 174.900 -0.118 0.000 1.161 129 G CA -0.083 44.977 45.100 -0.067 0.000 0.935 129 G HN 1.668 nan 8.290 nan 0.000 0.488 130 A N 0.835 123.558 122.820 -0.163 0.000 2.679 130 A HA 0.658 4.972 4.320 -0.009 0.000 0.288 130 A C -0.272 177.119 177.584 -0.322 0.000 1.160 130 A CA -0.436 51.409 52.037 -0.321 0.000 0.763 130 A CB 0.908 19.659 19.000 -0.416 0.000 1.270 130 A HN 0.643 nan 8.150 nan 0.000 0.417 131 S N 0.933 116.459 115.700 -0.290 0.000 2.442 131 S HA 0.552 5.016 4.470 -0.009 0.000 0.297 131 S C -0.025 174.421 174.600 -0.257 0.000 1.131 131 S CA -0.429 57.619 58.200 -0.254 0.000 1.092 131 S CB 1.337 64.425 63.200 -0.188 0.000 0.998 131 S HN 0.605 nan 8.310 nan 0.000 0.478 132 V N 4.431 124.188 119.914 -0.261 0.000 2.370 132 V HA 0.435 4.550 4.120 -0.009 0.000 0.279 132 V C -0.091 175.988 176.094 -0.024 0.000 1.029 132 V CA -0.636 61.607 62.300 -0.095 0.000 0.870 132 V CB 1.354 33.151 31.823 -0.044 0.000 0.984 132 V HN 0.636 nan 8.190 nan 0.000 0.451 133 V N 3.906 123.890 119.914 0.116 0.000 2.547 133 V HA 0.492 4.607 4.120 -0.009 0.000 0.299 133 V C -0.187 176.041 176.094 0.222 0.000 1.040 133 V CA -0.454 61.880 62.300 0.058 0.000 0.913 133 V CB 1.829 33.501 31.823 -0.251 0.000 0.992 133 V HN 1.010 nan 8.190 nan 0.000 0.449 134 c N 5.987 124.657 118.600 0.117 0.000 2.397 134 c HA 0.719 5.283 4.570 -0.009 0.000 0.325 134 c C -0.963 173.105 174.090 -0.037 0.000 1.201 134 c CA -0.684 55.691 56.329 0.077 0.000 1.377 134 c CB -0.115 42.396 42.510 0.002 0.000 2.038 134 c HN 0.670 nan 8.230 nan 0.000 0.457 135 F N 5.663 125.753 119.950 0.234 0.000 2.421 135 F HA 0.706 5.225 4.527 -0.014 0.000 0.337 135 F C -0.036 175.837 175.800 0.122 0.000 1.105 135 F CA -0.907 57.193 58.000 0.167 0.000 1.049 135 F CB 1.463 40.584 39.000 0.202 0.000 1.139 135 F HN 0.300 nan 8.300 nan 0.000 0.479 136 L N 4.929 126.348 121.223 0.327 0.000 2.401 136 L HA 0.415 4.750 4.340 -0.009 0.000 0.263 136 L C -0.654 176.454 176.870 0.397 0.000 1.004 136 L CA -0.341 54.649 54.840 0.249 0.000 0.881 136 L CB 0.560 42.679 42.059 0.100 0.000 1.219 136 L HN 0.438 nan 8.230 nan 0.000 0.441 137 N N 1.850 120.732 118.700 0.304 0.000 2.430 137 N HA 0.363 5.097 4.740 -0.009 0.000 0.298 137 N C -0.262 175.365 175.510 0.196 0.000 1.130 137 N CA -0.857 52.328 53.050 0.225 0.000 0.894 137 N CB 1.266 39.815 38.487 0.102 0.000 1.209 137 N HN 0.379 nan 8.380 nan 0.000 0.503 138 N N -0.319 118.415 118.700 0.057 0.000 2.696 138 N HA -0.211 4.524 4.740 -0.009 0.000 0.256 138 N C -1.285 174.282 175.510 0.095 0.000 1.031 138 N CA 0.674 53.730 53.050 0.009 0.000 0.730 138 N CB -1.527 36.977 38.487 0.028 0.000 0.894 138 N HN 0.475 nan 8.380 nan 0.000 0.544 139 F N -1.858 118.164 119.950 0.119 0.000 2.575 139 F HA 0.862 5.383 4.527 -0.010 0.000 0.330 139 F C -0.258 175.732 175.800 0.316 0.000 1.056 139 F CA -1.483 56.565 58.000 0.081 0.000 0.964 139 F CB 1.351 40.241 39.000 -0.183 0.000 1.258 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 1.704 122.280 120.300 0.460 0.000 2.474 140 Y HA 0.436 4.980 4.550 -0.010 0.000 0.326 140 Y C -2.947 173.258 175.900 0.510 0.000 1.160 140 Y CA -2.107 56.273 58.100 0.466 0.000 1.056 140 Y CB 2.238 40.857 38.460 0.264 0.000 1.330 140 Y HN 0.552 nan 8.280 nan 0.000 0.447 141 P HA 0.074 nan 4.420 nan 0.000 0.275 141 P C -0.100 177.144 177.300 -0.094 0.000 1.270 141 P CA -0.041 62.542 63.100 -0.861 0.000 0.791 141 P CB 1.183 32.491 31.700 -0.653 0.000 1.089 142 K N -0.300 119.876 120.400 -0.373 0.000 2.211 142 K HA -0.104 4.211 4.320 -0.009 0.000 0.203 142 K C -0.279 176.329 176.600 0.013 0.000 1.050 142 K CA 0.909 56.966 56.287 -0.383 0.000 0.945 142 K CB -0.604 31.195 32.500 -1.168 0.000 0.732 142 K HN 0.398 nan 8.250 nan 0.000 0.451 143 D N 1.112 121.460 120.400 -0.088 0.000 2.434 143 D HA 0.127 4.762 4.640 -0.009 0.000 0.252 143 D C -0.316 176.000 176.300 0.027 0.000 1.185 143 D CA 0.673 54.633 54.000 -0.067 0.000 0.886 143 D CB 0.736 41.451 40.800 -0.140 0.000 1.148 143 D HN 0.205 nan 8.370 nan 0.000 0.483 144 I N 1.539 122.132 120.570 0.038 0.000 2.984 144 I HA 0.314 4.478 4.170 -0.009 0.000 0.303 144 I C -1.808 174.330 176.117 0.036 0.000 1.381 144 I CA -0.793 60.511 61.300 0.005 0.000 0.988 144 I CB 1.864 39.749 38.000 -0.193 0.000 1.307 144 I HN 0.209 nan 8.210 nan 0.000 0.460 145 N N 4.506 123.203 118.700 -0.005 0.000 2.310 145 N HA 0.512 5.246 4.740 -0.009 0.000 0.292 145 N C -1.555 173.935 175.510 -0.032 0.000 1.049 145 N CA -0.326 52.733 53.050 0.015 0.000 0.849 145 N CB 2.913 41.402 38.487 0.003 0.000 1.532 145 N HN 0.203 nan 8.380 nan 0.000 0.479 146 V N 1.728 121.629 119.914 -0.021 0.000 2.513 146 V HA 0.463 4.577 4.120 -0.009 0.000 0.299 146 V C 0.098 176.140 176.094 -0.088 0.000 1.035 146 V CA -0.638 61.598 62.300 -0.106 0.000 0.889 146 V CB 2.140 33.886 31.823 -0.128 0.000 0.988 146 V HN 0.525 nan 8.190 nan 0.000 0.440 147 K N 3.301 123.598 120.400 -0.172 0.000 2.378 147 K HA 0.476 4.790 4.320 -0.009 0.000 0.252 147 K C -2.001 174.481 176.600 -0.197 0.000 0.931 147 K CA -0.607 55.624 56.287 -0.092 0.000 0.794 147 K CB 1.845 34.310 32.500 -0.057 0.000 1.181 147 K HN 0.617 nan 8.250 nan 0.000 0.425 148 W N 3.085 124.372 121.300 -0.022 0.000 2.520 148 W HA 0.435 5.089 4.660 -0.010 0.000 0.323 148 W C -0.365 176.124 176.519 -0.051 0.000 1.062 148 W CA -0.559 56.771 57.345 -0.024 0.000 1.215 148 W CB 1.712 31.169 29.460 -0.005 0.000 1.340 148 W HN 0.290 nan 8.180 nan 0.000 0.516 149 K N 4.009 124.513 120.400 0.172 0.000 2.443 149 K HA 0.572 4.887 4.320 -0.009 0.000 0.252 149 K C -1.073 175.484 176.600 -0.071 0.000 0.933 149 K CA -0.799 55.502 56.287 0.022 0.000 0.792 149 K CB 2.176 34.652 32.500 -0.040 0.000 1.185 149 K HN 0.351 nan 8.250 nan 0.000 0.425 150 I N 2.722 123.177 120.570 -0.191 0.000 2.389 150 I HA 0.121 4.285 4.170 -0.009 0.000 0.288 150 I C -0.443 175.456 176.117 -0.363 0.000 0.999 150 I CA -0.424 60.602 61.300 -0.455 0.000 1.129 150 I CB 1.560 39.227 38.000 -0.554 0.000 1.288 150 I HN 0.683 nan 8.210 nan 0.000 0.444 151 D N 5.236 125.432 120.400 -0.340 0.000 2.837 151 D HA -0.202 4.433 4.640 -0.009 0.000 0.230 151 D C 1.148 177.379 176.300 -0.116 0.000 1.152 151 D CA 1.755 55.657 54.000 -0.162 0.000 0.736 151 D CB -0.894 39.892 40.800 -0.023 0.000 1.084 151 D HN 1.142 nan 8.370 nan 0.000 0.429 152 G N -1.819 106.904 108.800 -0.128 0.000 2.225 152 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.254 152 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.254 152 G C 0.410 175.268 174.900 -0.070 0.000 0.988 152 G CA 0.471 45.520 45.100 -0.085 0.000 0.625 152 G HN 0.579 nan 8.290 nan 0.000 0.527 153 S N 0.626 116.276 115.700 -0.084 0.000 2.489 153 S HA 0.509 4.974 4.470 -0.009 0.000 0.291 153 S C 0.109 174.678 174.600 -0.052 0.000 1.151 153 S CA -0.514 57.649 58.200 -0.062 0.000 1.082 153 S CB 2.031 65.194 63.200 -0.062 0.000 1.019 153 S HN 0.472 nan 8.310 nan 0.000 0.492 154 E N 1.342 121.528 120.200 -0.023 0.000 2.413 154 E HA 0.116 4.460 4.350 -0.009 0.000 0.263 154 E C -0.172 176.434 176.600 0.010 0.000 1.015 154 E CA -0.036 56.368 56.400 0.007 0.000 0.916 154 E CB 0.465 30.173 29.700 0.012 0.000 0.947 154 E HN 0.300 nan 8.360 nan 0.000 0.440 155 R N 2.466 122.996 120.500 0.051 0.000 2.502 155 R HA 0.135 4.469 4.340 -0.009 0.000 0.300 155 R C -0.251 176.093 176.300 0.073 0.000 0.984 155 R CA -0.075 56.047 56.100 0.035 0.000 0.882 155 R CB 0.933 31.240 30.300 0.012 0.000 1.180 155 R HN 0.588 nan 8.270 nan 0.000 0.444 156 Q N 1.520 121.348 119.800 0.046 0.000 2.378 156 Q HA 0.158 4.493 4.340 -0.009 0.000 0.229 156 Q C -0.114 175.903 176.000 0.028 0.000 0.882 156 Q CA -0.125 55.713 55.803 0.059 0.000 0.936 156 Q CB 0.433 29.203 28.738 0.052 0.000 1.092 156 Q HN 0.466 nan 8.270 nan 0.000 0.535 157 N N 0.387 119.090 118.700 0.005 0.000 2.520 157 N HA 0.187 4.921 4.740 -0.009 0.000 0.273 157 N C 0.577 176.061 175.510 -0.044 0.000 1.155 157 N CA 1.437 54.480 53.050 -0.011 0.000 0.967 157 N CB 0.773 39.255 38.487 -0.008 0.000 1.092 157 N HN 0.289 nan 8.380 nan 0.000 0.457 158 G N 1.188 109.960 108.800 -0.046 0.000 2.143 158 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.248 158 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.248 158 G C -0.433 174.390 174.900 -0.129 0.000 0.991 158 G CA 0.379 45.431 45.100 -0.081 0.000 0.689 158 G HN 0.569 nan 8.290 nan 0.000 0.522 159 V N 1.045 120.903 119.914 -0.095 0.000 2.439 159 V HA 0.686 4.800 4.120 -0.009 0.000 0.282 159 V C 0.545 176.619 176.094 -0.034 0.000 1.039 159 V CA -0.512 61.727 62.300 -0.101 0.000 0.913 159 V CB 1.717 33.542 31.823 0.003 0.000 0.983 159 V HN 0.290 nan 8.190 nan 0.000 0.460 160 L N 5.501 126.695 121.223 -0.048 0.000 2.343 160 L HA 0.579 4.913 4.340 -0.009 0.000 0.278 160 L C -0.445 176.395 176.870 -0.050 0.000 0.996 160 L CA -0.406 54.416 54.840 -0.029 0.000 0.831 160 L CB 1.714 43.750 42.059 -0.038 0.000 1.232 160 L HN 0.592 nan 8.230 nan 0.000 0.413 161 N N 1.560 120.203 118.700 -0.094 0.000 2.370 161 N HA 0.544 5.279 4.740 -0.009 0.000 0.303 161 N C -1.030 174.236 175.510 -0.406 0.000 1.103 161 N CA -0.415 52.441 53.050 -0.324 0.000 0.848 161 N CB 2.368 40.538 38.487 -0.529 0.000 1.235 161 N HN 0.403 nan 8.380 nan 0.000 0.496 162 S N 0.536 115.927 115.700 -0.515 0.000 2.546 162 S HA 0.658 5.123 4.470 -0.009 0.000 0.274 162 S C -1.755 172.685 174.600 -0.267 0.000 1.121 162 S CA -0.722 57.353 58.200 -0.208 0.000 0.887 162 S CB 0.897 64.089 63.200 -0.013 0.000 1.094 162 S HN 0.426 nan 8.310 nan 0.000 0.474 163 W N 2.273 123.653 121.300 0.133 0.000 2.781 163 W HA 0.422 5.078 4.660 -0.008 0.000 0.345 163 W C 0.096 176.692 176.519 0.129 0.000 1.085 163 W CA -0.773 56.663 57.345 0.151 0.000 1.198 163 W CB 1.715 31.264 29.460 0.147 0.000 1.423 163 W HN 0.774 nan 8.180 nan 0.000 0.532 164 T N -1.511 113.259 114.554 0.362 0.000 2.934 164 T HA 0.298 4.643 4.350 -0.009 0.000 0.283 164 T C -0.043 174.811 174.700 0.256 0.000 1.005 164 T CA -0.678 61.559 62.100 0.228 0.000 1.041 164 T CB 2.030 70.975 68.868 0.129 0.000 1.042 164 T HN 0.189 nan 8.240 nan 0.000 0.505 165 D N 0.593 121.095 120.400 0.171 0.000 2.398 165 D HA 0.082 4.716 4.640 -0.009 0.000 0.247 165 D C 0.315 176.645 176.300 0.050 0.000 1.227 165 D CA -0.246 53.853 54.000 0.165 0.000 0.980 165 D CB 0.599 41.464 40.800 0.108 0.000 1.106 165 D HN 0.674 nan 8.370 nan 0.000 0.493 166 Q N 0.955 120.722 119.800 -0.055 0.000 2.274 166 Q HA -0.039 4.296 4.340 -0.009 0.000 0.280 166 Q C -0.689 175.174 176.000 -0.229 0.000 1.047 166 Q CA -0.043 55.490 55.803 -0.450 0.000 0.907 166 Q CB 0.453 28.947 28.738 -0.407 0.000 1.171 166 Q HN 0.251 nan 8.270 nan 0.000 0.381 167 D N 1.733 121.981 120.400 -0.254 0.000 2.493 167 D HA -0.074 4.560 4.640 -0.009 0.000 0.240 167 D C 0.888 177.125 176.300 -0.106 0.000 1.142 167 D CA 0.611 54.528 54.000 -0.139 0.000 0.872 167 D CB 0.942 41.661 40.800 -0.135 0.000 1.173 167 D HN 0.654 nan 8.370 nan 0.000 0.467 168 T N 0.375 114.894 114.554 -0.058 0.000 3.160 168 T HA 0.028 4.372 4.350 -0.009 0.000 0.257 168 T C 1.129 175.808 174.700 -0.035 0.000 1.147 168 T CA 0.676 62.756 62.100 -0.033 0.000 1.064 168 T CB 0.082 68.945 68.868 -0.008 0.000 0.949 168 T HN 0.351 nan 8.240 nan 0.000 0.526 169 K N 1.031 121.401 120.400 -0.049 0.000 2.309 169 K HA 0.118 4.433 4.320 -0.009 0.000 0.210 169 K C 1.354 177.919 176.600 -0.058 0.000 1.114 169 K CA 0.890 57.151 56.287 -0.044 0.000 0.912 169 K CB 0.261 32.739 32.500 -0.036 0.000 1.198 169 K HN 0.392 nan 8.250 nan 0.000 0.471 170 D N -0.444 119.912 120.400 -0.072 0.000 2.369 170 D HA 0.074 4.709 4.640 -0.009 0.000 0.211 170 D C -0.152 176.075 176.300 -0.121 0.000 1.077 170 D CA 0.001 53.953 54.000 -0.081 0.000 0.842 170 D CB 0.628 41.390 40.800 -0.063 0.000 0.947 170 D HN -0.073 nan 8.370 nan 0.000 0.509 171 S N -0.997 114.615 115.700 -0.147 0.000 3.476 171 S HA -0.200 4.264 4.470 -0.009 0.000 0.309 171 S C 0.621 175.063 174.600 -0.265 0.000 1.222 171 S CA 1.127 59.201 58.200 -0.210 0.000 0.922 171 S CB -2.583 60.489 63.200 -0.214 0.000 1.023 171 S HN 0.858 nan 8.310 nan 0.000 0.591 172 T N -1.564 112.850 114.554 -0.234 0.000 2.910 172 T HA 0.762 5.106 4.350 -0.009 0.000 0.279 172 T C -0.327 174.106 174.700 -0.445 0.000 0.989 172 T CA -0.637 61.345 62.100 -0.197 0.000 0.968 172 T CB 1.031 69.850 68.868 -0.082 0.000 1.135 172 T HN 0.157 nan 8.240 nan 0.000 0.562 173 Y N -0.831 119.278 120.300 -0.319 0.000 2.549 173 Y HA 0.682 5.226 4.550 -0.010 0.000 0.339 173 Y C 0.474 175.931 175.900 -0.739 0.000 1.053 173 Y CA -0.808 57.008 58.100 -0.473 0.000 1.105 173 Y CB 2.663 40.790 38.460 -0.554 0.000 1.258 173 Y HN 0.769 nan 8.280 nan 0.000 0.478 174 S N 2.336 117.944 115.700 -0.153 0.000 2.595 174 S HA 0.724 5.189 4.470 -0.009 0.000 0.281 174 S C -1.389 173.375 174.600 0.274 0.000 1.117 174 S CA -0.875 57.345 58.200 0.033 0.000 0.873 174 S CB 1.942 65.167 63.200 0.042 0.000 1.108 174 S HN 0.652 nan 8.310 nan 0.000 0.477 175 M N 1.925 121.745 119.600 0.367 0.000 2.484 175 M HA 0.597 5.071 4.480 -0.009 0.000 0.289 175 M C -1.647 174.742 176.300 0.148 0.000 1.206 175 M CA -0.319 55.086 55.300 0.175 0.000 0.892 175 M CB 2.108 34.808 32.600 0.167 0.000 1.712 175 M HN 0.612 nan 8.290 nan 0.000 0.462 176 S N 1.957 117.665 115.700 0.013 0.000 2.502 176 S HA 0.697 5.161 4.470 -0.009 0.000 0.304 176 S C -1.478 173.085 174.600 -0.061 0.000 1.097 176 S CA -0.428 57.829 58.200 0.096 0.000 1.045 176 S CB 1.690 65.013 63.200 0.204 0.000 1.019 176 S HN 0.713 nan 8.310 nan 0.000 0.481 177 S N 3.278 118.986 115.700 0.014 0.000 2.561 177 S HA 0.689 5.154 4.470 -0.009 0.000 0.303 177 S C -1.086 173.654 174.600 0.234 0.000 1.110 177 S CA -0.372 57.901 58.200 0.122 0.000 1.034 177 S CB 1.215 64.557 63.200 0.238 0.000 1.010 177 S HN 0.728 nan 8.310 nan 0.000 0.482 178 T N 5.080 119.674 114.554 0.068 0.000 2.809 178 T HA 0.421 4.765 4.350 -0.009 0.000 0.284 178 T C -0.980 173.518 174.700 -0.336 0.000 0.992 178 T CA -0.427 61.614 62.100 -0.099 0.000 0.957 178 T CB 1.107 69.904 68.868 -0.119 0.000 0.942 178 T HN 0.543 nan 8.240 nan 0.000 0.439 179 L N 4.276 125.063 121.223 -0.727 0.000 2.259 179 L HA 0.498 4.832 4.340 -0.009 0.000 0.288 179 L C -0.156 176.445 176.870 -0.449 0.000 1.051 179 L CA 0.189 54.535 54.840 -0.825 0.000 0.824 179 L CB 0.467 41.655 42.059 -1.452 0.000 1.206 179 L HN 0.549 nan 8.230 nan 0.000 0.429 180 T N 6.873 121.257 114.554 -0.284 0.000 2.743 180 T HA 0.570 4.915 4.350 -0.009 0.000 0.292 180 T C 0.022 174.641 174.700 -0.135 0.000 0.972 180 T CA -0.197 61.788 62.100 -0.192 0.000 0.967 180 T CB 0.306 69.091 68.868 -0.138 0.000 0.926 180 T HN 0.451 nan 8.240 nan 0.000 0.459 181 L N 2.283 123.439 121.223 -0.112 0.000 2.271 181 L HA 0.673 5.007 4.340 -0.009 0.000 0.265 181 L C 0.990 177.847 176.870 -0.021 0.000 1.013 181 L CA -1.304 53.516 54.840 -0.033 0.000 0.820 181 L CB 1.687 43.774 42.059 0.046 0.000 1.352 181 L HN 0.559 nan 8.230 nan 0.000 0.443 182 T N -3.449 111.119 114.554 0.024 0.000 2.918 182 T HA 0.191 4.535 4.350 -0.009 0.000 0.283 182 T C 0.743 175.484 174.700 0.067 0.000 1.001 182 T CA -0.704 61.411 62.100 0.025 0.000 1.041 182 T CB 1.758 70.645 68.868 0.031 0.000 1.028 182 T HN 0.683 nan 8.240 nan 0.000 0.511 183 K N 0.324 120.757 120.400 0.055 0.000 2.032 183 K HA -0.232 4.083 4.320 -0.009 0.000 0.209 183 K C 1.773 178.461 176.600 0.146 0.000 1.048 183 K CA 1.932 58.283 56.287 0.107 0.000 0.927 183 K CB -0.434 32.105 32.500 0.066 0.000 0.712 183 K HN 0.750 nan 8.250 nan 0.000 0.441 184 D N 0.866 121.322 120.400 0.093 0.000 2.126 184 D HA -0.242 4.392 4.640 -0.009 0.000 0.190 184 D C 1.835 178.199 176.300 0.106 0.000 1.001 184 D CA 1.873 55.920 54.000 0.079 0.000 0.841 184 D CB -0.160 40.672 40.800 0.053 0.000 0.949 184 D HN 0.323 nan 8.370 nan 0.000 0.446 185 E N -0.934 119.345 120.200 0.132 0.000 2.031 185 E HA -0.211 4.134 4.350 -0.009 0.000 0.193 185 E C 2.230 178.997 176.600 0.278 0.000 0.994 185 E CA 1.151 57.661 56.400 0.183 0.000 0.800 185 E CB -0.950 28.847 29.700 0.160 0.000 0.752 185 E HN 0.461 nan 8.360 nan 0.000 0.447 186 Y N 1.668 122.053 120.300 0.141 0.000 2.151 186 Y HA -0.218 4.328 4.550 -0.006 0.000 0.284 186 Y C 1.679 177.704 175.900 0.210 0.000 1.166 186 Y CA 2.405 60.606 58.100 0.168 0.000 1.163 186 Y CB -0.205 38.264 38.460 0.014 0.000 0.974 186 Y HN 0.179 nan 8.280 nan 0.000 0.511 187 E N -0.433 119.805 120.200 0.062 0.000 2.478 187 E HA -0.127 4.217 4.350 -0.009 0.000 0.198 187 E C 1.932 178.498 176.600 -0.057 0.000 1.046 187 E CA 0.415 56.788 56.400 -0.045 0.000 0.870 187 E CB -0.067 29.655 29.700 0.036 0.000 0.818 187 E HN 0.544 nan 8.360 nan 0.000 0.527 188 R N -0.188 120.288 120.500 -0.040 0.000 2.280 188 R HA 0.096 4.430 4.340 -0.009 0.000 0.195 188 R C 0.753 176.828 176.300 -0.376 0.000 0.935 188 R CA 0.351 56.340 56.100 -0.186 0.000 1.033 188 R CB 0.346 30.518 30.300 -0.214 0.000 0.964 188 R HN 0.162 nan 8.270 nan 0.000 0.489 189 H N -1.455 117.594 119.070 -0.036 0.000 2.676 189 H HA 0.180 4.730 4.556 -0.010 0.000 0.352 189 H C 0.108 175.389 175.328 -0.078 0.000 1.193 189 H CA -0.555 55.440 56.048 -0.089 0.000 1.243 189 H CB 2.038 31.699 29.762 -0.169 0.000 1.751 189 H HN -0.124 nan 8.280 nan 0.000 0.567 190 N N -0.199 118.495 118.700 -0.009 0.000 2.684 190 N HA -0.077 4.657 4.740 -0.009 0.000 0.220 190 N C -0.307 175.190 175.510 -0.022 0.000 1.037 190 N CA 0.315 53.370 53.050 0.008 0.000 0.975 190 N CB 0.434 38.914 38.487 -0.012 0.000 1.426 190 N HN 0.476 nan 8.380 nan 0.000 0.450 191 S N -0.434 115.144 115.700 -0.203 0.000 2.525 191 S HA 0.464 4.928 4.470 -0.009 0.000 0.278 191 S C -1.177 173.072 174.600 -0.584 0.000 1.234 191 S CA -0.567 57.480 58.200 -0.256 0.000 1.058 191 S CB 0.745 63.842 63.200 -0.172 0.000 0.983 191 S HN 0.209 nan 8.310 nan 0.000 0.495 192 Y N 0.633 120.676 120.300 -0.428 0.000 2.361 192 Y HA 0.545 5.091 4.550 -0.007 0.000 0.337 192 Y C 0.291 176.022 175.900 -0.281 0.000 0.965 192 Y CA -0.605 57.282 58.100 -0.354 0.000 1.091 192 Y CB 2.579 40.716 38.460 -0.538 0.000 1.182 192 Y HN 0.735 nan 8.280 nan 0.000 0.450 193 T N 2.112 116.677 114.554 0.018 0.000 2.886 193 T HA 0.335 4.680 4.350 -0.009 0.000 0.292 193 T C -1.375 173.197 174.700 -0.213 0.000 1.012 193 T CA -0.584 61.473 62.100 -0.072 0.000 0.982 193 T CB 1.379 70.187 68.868 -0.101 0.000 1.018 193 T HN 0.718 nan 8.240 nan 0.000 0.451 194 c N 3.547 121.904 118.600 -0.406 0.000 2.281 194 c HA 0.592 5.156 4.570 -0.009 0.000 0.323 194 c C -0.251 173.581 174.090 -0.430 0.000 1.270 194 c CA -0.371 55.496 56.329 -0.770 0.000 1.559 194 c CB -0.862 41.180 42.510 -0.781 0.000 2.239 194 c HN 0.926 nan 8.230 nan 0.000 0.488 195 E N 3.434 123.399 120.200 -0.393 0.000 2.187 195 E HA 0.643 4.987 4.350 -0.009 0.000 0.268 195 E C -0.777 175.698 176.600 -0.208 0.000 0.896 195 E CA -0.297 55.963 56.400 -0.233 0.000 0.766 195 E CB 1.955 31.558 29.700 -0.162 0.000 1.142 195 E HN 0.821 nan 8.360 nan 0.000 0.408 196 A N 2.550 125.274 122.820 -0.160 0.000 2.318 196 A HA 0.504 4.818 4.320 -0.009 0.000 0.317 196 A C -0.472 177.059 177.584 -0.089 0.000 1.159 196 A CA -0.628 51.324 52.037 -0.142 0.000 0.799 196 A CB 1.242 20.138 19.000 -0.174 0.000 1.194 196 A HN 0.480 nan 8.150 nan 0.000 0.479 197 T N 3.471 117.985 114.554 -0.067 0.000 2.743 197 T HA 0.479 4.823 4.350 -0.009 0.000 0.292 197 T C -0.513 174.190 174.700 0.006 0.000 0.972 197 T CA 0.059 62.139 62.100 -0.033 0.000 0.967 197 T CB -0.041 68.805 68.868 -0.037 0.000 0.926 197 T HN 0.693 nan 8.240 nan 0.000 0.459 198 H N 2.212 121.220 119.070 -0.102 0.000 2.961 198 H HA 0.253 4.803 4.556 -0.009 0.000 0.371 198 H C 0.546 175.841 175.328 -0.055 0.000 1.190 198 H CA -0.861 55.126 56.048 -0.102 0.000 1.138 198 H CB 1.787 31.467 29.762 -0.135 0.000 1.816 198 H HN 0.528 nan 8.280 nan 0.000 0.551 199 K N 0.234 120.321 120.400 -0.522 0.000 2.519 199 K HA -0.068 4.246 4.320 -0.009 0.000 0.196 199 K C 1.076 177.616 176.600 -0.099 0.000 1.041 199 K CA 1.825 57.944 56.287 -0.279 0.000 0.954 199 K CB -0.205 32.107 32.500 -0.313 0.000 0.774 199 K HN 0.441 nan 8.250 nan 0.000 0.480 200 T N -2.972 111.615 114.554 0.055 0.000 3.129 200 T HA 0.114 4.459 4.350 -0.009 0.000 0.251 200 T C 0.302 175.058 174.700 0.093 0.000 1.117 200 T CA -0.254 61.934 62.100 0.146 0.000 1.034 200 T CB 0.022 69.064 68.868 0.290 0.000 0.968 200 T HN 0.157 nan 8.240 nan 0.000 0.526 201 S N -0.829 114.906 115.700 0.059 0.000 2.543 201 S HA 0.407 4.871 4.470 -0.009 0.000 0.273 201 S C 0.724 175.330 174.600 0.009 0.000 1.152 201 S CA -0.524 57.696 58.200 0.033 0.000 0.910 201 S CB 1.501 64.723 63.200 0.036 0.000 1.105 201 S HN 0.136 nan 8.310 nan 0.000 0.465 202 T N 2.345 116.900 114.554 0.002 0.000 2.812 202 T HA 0.082 4.426 4.350 -0.009 0.000 0.264 202 T C 0.721 175.415 174.700 -0.011 0.000 1.042 202 T CA 1.004 63.099 62.100 -0.007 0.000 1.140 202 T CB -0.112 68.752 68.868 -0.006 0.000 0.870 202 T HN 0.510 nan 8.240 nan 0.000 0.445 203 S N 2.389 118.084 115.700 -0.009 0.000 2.541 203 S HA 0.397 4.861 4.470 -0.009 0.000 0.283 203 S C -2.373 172.216 174.600 -0.018 0.000 1.196 203 S CA -1.301 56.889 58.200 -0.015 0.000 1.062 203 S CB 1.285 64.476 63.200 -0.015 0.000 1.009 203 S HN 0.237 nan 8.310 nan 0.000 0.502 204 P HA 0.178 nan 4.420 nan 0.000 0.272 204 P C -0.716 176.557 177.300 -0.045 0.000 1.223 204 P CA -0.230 62.846 63.100 -0.039 0.000 0.784 204 P CB 0.403 32.070 31.700 -0.055 0.000 0.923 205 I N 1.901 122.439 120.570 -0.053 0.000 2.452 205 I HA 0.106 4.270 4.170 -0.009 0.000 0.287 205 I C 0.402 176.470 176.117 -0.081 0.000 1.079 205 I CA -0.337 60.930 61.300 -0.056 0.000 1.387 205 I CB 0.625 38.591 38.000 -0.057 0.000 1.404 205 I HN 0.014 nan 8.210 nan 0.000 0.522 206 V N 7.450 127.322 119.914 -0.070 0.000 2.581 206 V HA 0.518 4.632 4.120 -0.009 0.000 0.303 206 V C 0.020 176.070 176.094 -0.073 0.000 1.041 206 V CA -0.754 61.494 62.300 -0.086 0.000 0.907 206 V CB 1.919 33.699 31.823 -0.072 0.000 0.994 206 V HN 0.560 nan 8.190 nan 0.000 0.442 207 K N 2.745 123.090 120.400 -0.092 0.000 2.501 207 K HA 0.775 5.089 4.320 -0.009 0.000 0.252 207 K C -0.755 175.819 176.600 -0.043 0.000 0.934 207 K CA -0.352 55.901 56.287 -0.057 0.000 0.797 207 K CB 2.321 34.785 32.500 -0.061 0.000 1.270 207 K HN 0.976 nan 8.250 nan 0.000 0.431 208 S N 0.927 116.636 115.700 0.015 0.000 2.643 208 S HA 0.843 5.307 4.470 -0.009 0.000 0.270 208 S C -1.171 173.518 174.600 0.148 0.000 1.166 208 S CA -0.912 57.298 58.200 0.018 0.000 0.815 208 S CB 1.420 64.585 63.200 -0.059 0.000 1.139 208 S HN 0.509 nan 8.310 nan 0.000 0.472 209 F N -1.169 118.846 119.950 0.108 0.000 2.713 209 F HA 0.749 5.271 4.527 -0.007 0.000 0.311 209 F C -1.785 174.108 175.800 0.155 0.000 1.141 209 F CA -1.014 57.049 58.000 0.106 0.000 0.939 209 F CB 0.909 39.968 39.000 0.098 0.000 1.325 209 F HN 0.552 nan 8.300 nan 0.000 0.453 210 N N 1.686 120.614 118.700 0.380 0.000 2.372 210 N HA 0.301 5.035 4.740 -0.009 0.000 0.285 210 N C 0.578 176.327 175.510 0.397 0.000 1.008 210 N CA -0.696 52.512 53.050 0.264 0.000 0.880 210 N CB 2.448 41.015 38.487 0.134 0.000 1.239 210 N HN 0.885 nan 8.380 nan 0.000 0.484 211 R N 1.616 122.344 120.500 0.380 0.000 2.174 211 R HA -0.235 4.099 4.340 -0.009 0.000 0.253 211 R C 0.148 176.553 176.300 0.175 0.000 1.165 211 R CA 1.827 58.101 56.100 0.291 0.000 0.984 211 R CB -0.020 30.324 30.300 0.073 0.000 0.873 211 R HN 0.687 nan 8.270 nan 0.000 0.456 212 N N 0.000 118.779 118.700 0.131 0.000 1.763 212 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 212 N CA 0.000 53.102 53.050 0.086 0.000 0.885 212 N CB 0.000 38.520 38.487 0.055 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667