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 2wbj_1_G DATA FIRST_RESID 10 DATA SEQUENCE ALSIQEGENA TMNcSYKTSI NNLQWYRQNS GRGLVHLILI RSNEREKHSG DATA SEQUENCE RLRVTLDTSK KSSSLLITAS RAADTASYFc ATDTTSGTYK YIFGTGTRLK DATA SEQUENCE VLPNIQNPDP AVYQLRXXXS SDKSVcLFTD FDSQTNVSQS KDSDVYITDK DATA SEQUENCE TVLDMRSMDF KSNSAVAWSN KSDFAcANAF NNSIIPEDTF FPS 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.595 177.584 0.018 0.000 1.274 10 A CA 0.000 52.051 52.037 0.023 0.000 0.836 10 A CB 0.000 19.017 19.000 0.028 0.000 0.831 11 L N -0.059 121.176 121.223 0.020 0.000 2.322 11 L HA 0.954 5.302 4.340 0.013 0.000 0.281 11 L C 0.072 176.950 176.870 0.015 0.000 1.014 11 L CA -0.678 54.174 54.840 0.020 0.000 0.815 11 L CB 1.921 43.994 42.059 0.023 0.000 1.247 11 L HN 0.573 nan 8.230 nan 0.000 0.421 12 S N 3.164 118.871 115.700 0.012 0.000 2.614 12 S HA 0.848 5.325 4.470 0.013 0.000 0.288 12 S C -0.952 173.648 174.600 -0.000 0.000 1.137 12 S CA -0.389 57.811 58.200 -0.000 0.000 0.992 12 S CB 1.090 64.280 63.200 -0.016 0.000 1.026 12 S HN 0.526 nan 8.310 nan 0.000 0.486 13 I N 4.411 124.980 120.570 -0.003 0.000 2.498 13 I HA 0.601 4.779 4.170 0.013 0.000 0.290 13 I C -0.123 175.988 176.117 -0.009 0.000 1.032 13 I CA -0.280 61.020 61.300 0.001 0.000 1.073 13 I CB 1.996 40.001 38.000 0.009 0.000 1.251 13 I HN 0.815 nan 8.210 nan 0.000 0.426 14 Q N 3.727 123.520 119.800 -0.012 0.000 2.765 14 Q HA 0.574 4.922 4.340 0.013 0.000 0.343 14 Q C -0.957 175.030 176.000 -0.023 0.000 0.744 14 Q CA -0.887 54.904 55.803 -0.020 0.000 0.882 14 Q CB 1.571 30.291 28.738 -0.030 0.000 1.276 14 Q HN 0.345 nan 8.270 nan 0.000 0.508 15 E N -0.303 119.880 120.200 -0.029 0.000 2.907 15 E HA 0.271 4.629 4.350 0.013 0.000 0.197 15 E C 0.458 177.036 176.600 -0.037 0.000 1.150 15 E CA 0.652 57.033 56.400 -0.032 0.000 1.134 15 E CB 0.372 30.054 29.700 -0.030 0.000 2.214 15 E HN 0.778 nan 8.360 nan 0.000 0.541 16 G N 1.859 110.638 108.800 -0.036 0.000 4.424 16 G HA2 0.217 4.185 3.960 0.013 0.000 0.287 16 G HA3 0.217 4.185 3.960 0.013 0.000 0.287 16 G C -0.035 174.843 174.900 -0.036 0.000 1.023 16 G CA -0.258 44.820 45.100 -0.036 0.000 0.790 16 G HN -0.020 nan 8.290 nan 0.000 0.468 17 E N 0.433 120.610 120.200 -0.039 0.000 2.504 17 E HA 0.288 4.646 4.350 0.013 0.000 0.253 17 E C -0.391 176.178 176.600 -0.051 0.000 1.151 17 E CA -1.022 55.354 56.400 -0.040 0.000 0.972 17 E CB 0.828 30.506 29.700 -0.036 0.000 1.247 17 E HN 0.008 nan 8.360 nan 0.000 0.519 18 N N 0.331 118.999 118.700 -0.053 0.000 2.513 18 N HA 0.210 4.958 4.740 0.013 0.000 0.268 18 N C -0.981 174.479 175.510 -0.083 0.000 1.180 18 N CA 0.073 53.081 53.050 -0.069 0.000 0.948 18 N CB 1.109 39.558 38.487 -0.062 0.000 1.083 18 N HN 0.423 nan 8.380 nan 0.000 0.455 19 A N 1.572 124.323 122.820 -0.115 0.000 2.287 19 A HA 0.410 4.738 4.320 0.013 0.000 0.317 19 A C 0.072 177.549 177.584 -0.178 0.000 1.220 19 A CA -0.648 51.304 52.037 -0.142 0.000 0.835 19 A CB 1.032 19.927 19.000 -0.175 0.000 1.180 19 A HN 0.500 nan 8.150 nan 0.000 0.500 20 T N 3.358 117.825 114.554 -0.145 0.000 2.786 20 T HA 0.664 5.022 4.350 0.013 0.000 0.283 20 T C -0.495 174.125 174.700 -0.133 0.000 0.992 20 T CA -0.306 61.706 62.100 -0.147 0.000 0.954 20 T CB -0.070 68.743 68.868 -0.092 0.000 0.934 20 T HN 0.576 nan 8.240 nan 0.000 0.440 21 M N 4.701 124.194 119.600 -0.177 0.000 2.465 21 M HA 0.512 5.000 4.480 0.013 0.000 0.316 21 M C -0.283 176.050 176.300 0.054 0.000 1.121 21 M CA -0.894 54.352 55.300 -0.091 0.000 0.934 21 M CB 2.173 34.672 32.600 -0.167 0.000 1.692 21 M HN 0.538 nan 8.290 nan 0.000 0.444 22 N N 0.823 119.621 118.700 0.163 0.000 2.335 22 N HA 0.630 5.378 4.740 0.013 0.000 0.304 22 N C -1.715 173.980 175.510 0.308 0.000 1.135 22 N CA -0.418 52.777 53.050 0.241 0.000 0.817 22 N CB 2.567 41.133 38.487 0.132 0.000 1.294 22 N HN 0.665 nan 8.380 nan 0.000 0.497 23 c N 1.475 120.248 118.600 0.288 0.000 2.887 23 c HA 0.378 4.956 4.570 0.013 0.000 0.379 23 c C 0.126 174.304 174.090 0.146 0.000 1.064 23 c CA -0.544 55.879 56.329 0.156 0.000 1.282 23 c CB -0.412 42.033 42.510 -0.109 0.000 1.749 23 c HN 0.796 nan 8.230 nan 0.000 0.489 24 S N 4.497 120.269 115.700 0.120 0.000 2.687 24 S HA 0.938 5.416 4.470 0.013 0.000 0.283 24 S C -0.855 173.841 174.600 0.160 0.000 1.170 24 S CA -0.259 57.995 58.200 0.090 0.000 1.008 24 S CB 1.391 64.594 63.200 0.004 0.000 1.026 24 S HN 1.451 nan 8.310 nan 0.000 0.541 25 Y N -0.975 119.325 120.300 0.001 0.000 2.609 25 Y HA 0.724 5.278 4.550 0.006 0.000 0.336 25 Y C 0.182 176.082 175.900 0.000 0.000 1.129 25 Y CA -1.149 56.947 58.100 -0.005 0.000 1.040 25 Y CB 1.136 39.580 38.460 -0.027 0.000 1.310 25 Y HN 0.571 nan 8.280 nan 0.000 0.460 26 K N 0.328 120.805 120.400 0.128 0.000 2.361 26 K HA 0.223 4.551 4.320 0.013 0.000 0.194 26 K C -0.032 176.591 176.600 0.039 0.000 1.032 26 K CA 0.831 57.138 56.287 0.034 0.000 1.048 26 K CB 0.433 32.963 32.500 0.049 0.000 0.842 26 K HN 0.843 nan 8.250 nan 0.000 0.526 27 T N -1.739 112.897 114.554 0.137 0.000 2.901 27 T HA 0.374 4.732 4.350 0.013 0.000 0.293 27 T C -0.944 173.868 174.700 0.187 0.000 1.084 27 T CA -0.716 61.453 62.100 0.116 0.000 1.008 27 T CB 1.361 70.278 68.868 0.083 0.000 1.170 27 T HN -0.017 nan 8.240 nan 0.000 0.509 28 S N 1.562 117.328 115.700 0.110 0.000 2.562 28 S HA 0.502 4.979 4.470 0.013 0.000 0.281 28 S C -0.315 174.344 174.600 0.098 0.000 1.333 28 S CA -0.360 57.911 58.200 0.118 0.000 1.052 28 S CB -0.296 62.937 63.200 0.056 0.000 0.884 28 S HN 0.492 nan 8.310 nan 0.000 0.506 29 I N 3.500 124.125 120.570 0.092 0.000 2.957 29 I HA 0.487 4.665 4.170 0.013 0.000 0.310 29 I C 0.612 176.710 176.117 -0.032 0.000 1.063 29 I CA -0.261 61.033 61.300 -0.010 0.000 1.033 29 I CB 2.189 40.114 38.000 -0.126 0.000 1.230 29 I HN 0.894 nan 8.210 nan 0.000 0.447 30 N N 1.046 119.701 118.700 -0.075 0.000 3.046 30 N HA 0.242 4.990 4.740 0.013 0.000 0.240 30 N C -0.766 174.723 175.510 -0.034 0.000 1.017 30 N CA -0.299 52.723 53.050 -0.047 0.000 1.126 30 N CB 0.364 38.819 38.487 -0.053 0.000 1.642 30 N HN 0.528 nan 8.380 nan 0.000 0.548 31 N N 0.841 119.518 118.700 -0.038 0.000 2.361 31 N HA 0.441 5.189 4.740 0.013 0.000 0.302 31 N C -1.783 173.741 175.510 0.023 0.000 1.074 31 N CA -0.560 52.513 53.050 0.039 0.000 0.850 31 N CB 2.334 40.918 38.487 0.162 0.000 1.228 31 N HN 0.038 nan 8.380 nan 0.000 0.491 32 L N 1.089 122.308 121.223 -0.006 0.000 2.349 32 L HA 0.493 4.841 4.340 0.013 0.000 0.278 32 L C -1.255 175.587 176.870 -0.046 0.000 0.996 32 L CA -0.674 54.111 54.840 -0.091 0.000 0.825 32 L CB 1.216 43.146 42.059 -0.214 0.000 1.243 32 L HN 0.604 nan 8.230 nan 0.000 0.412 33 Q N 3.917 123.667 119.800 -0.084 0.000 2.333 33 Q HA 0.426 4.774 4.340 0.013 0.000 0.267 33 Q C -1.726 174.161 176.000 -0.188 0.000 1.012 33 Q CA -0.154 55.574 55.803 -0.124 0.000 0.824 33 Q CB 1.897 30.570 28.738 -0.108 0.000 1.290 33 Q HN 0.677 nan 8.270 nan 0.000 0.449 34 W N 2.185 123.335 121.300 -0.250 0.000 2.376 34 W HA 0.440 5.106 4.660 0.010 0.000 0.322 34 W C -0.661 175.688 176.519 -0.284 0.000 1.160 34 W CA 0.051 57.331 57.345 -0.109 0.000 1.218 34 W CB 0.770 30.189 29.460 -0.068 0.000 1.205 34 W HN 0.542 nan 8.180 nan 0.000 0.559 35 Y N 1.328 121.854 120.300 0.376 0.000 2.545 35 Y HA 0.529 5.086 4.550 0.012 0.000 0.348 35 Y C -0.030 176.015 175.900 0.242 0.000 1.002 35 Y CA -1.581 56.690 58.100 0.284 0.000 1.039 35 Y CB 1.927 40.584 38.460 0.328 0.000 1.271 35 Y HN 0.348 nan 8.280 nan 0.000 0.467 36 R N 0.469 121.089 120.500 0.200 0.000 2.711 36 R HA 0.545 4.893 4.340 0.013 0.000 0.284 36 R C -0.391 175.928 176.300 0.031 0.000 0.968 36 R CA -0.754 55.265 56.100 -0.136 0.000 0.924 36 R CB 1.983 31.951 30.300 -0.554 0.000 1.162 36 R HN 0.732 nan 8.270 nan 0.000 0.465 37 Q N 0.938 120.751 119.800 0.020 0.000 2.205 37 Q HA 0.192 4.540 4.340 0.013 0.000 0.193 37 Q C -0.213 175.792 176.000 0.009 0.000 0.995 37 Q CA 0.120 55.962 55.803 0.065 0.000 0.842 37 Q CB 0.362 29.201 28.738 0.168 0.000 0.941 37 Q HN 0.788 nan 8.270 nan 0.000 0.515 38 N N -1.733 116.969 118.700 0.004 0.000 3.699 38 N HA -0.176 4.572 4.740 0.013 0.000 0.253 38 N C 0.702 176.228 175.510 0.028 0.000 0.905 38 N CA 0.475 53.532 53.050 0.012 0.000 1.036 38 N CB -1.329 37.161 38.487 0.005 0.000 1.163 38 N HN 0.129 nan 8.380 nan 0.000 0.505 39 S N -0.010 115.703 115.700 0.021 0.000 2.378 39 S HA -0.015 4.463 4.470 0.013 0.000 0.221 39 S C 1.064 175.677 174.600 0.020 0.000 1.037 39 S CA 1.999 60.213 58.200 0.023 0.000 1.069 39 S CB -0.514 62.697 63.200 0.019 0.000 1.006 39 S HN 0.822 nan 8.310 nan 0.000 0.423 40 G N -1.010 107.794 108.800 0.006 0.000 3.008 40 G HA2 0.535 4.503 3.960 0.013 0.000 0.148 40 G HA3 0.535 4.503 3.960 0.013 0.000 0.148 40 G C -1.525 173.369 174.900 -0.011 0.000 1.184 40 G CA -0.784 44.316 45.100 0.000 0.000 1.087 40 G HN 0.234 nan 8.290 nan 0.000 0.602 41 R N -0.926 119.563 120.500 -0.017 0.000 1.113 41 R HA 0.137 4.485 4.340 0.013 0.000 0.421 41 R C 0.124 176.404 176.300 -0.033 0.000 1.359 41 R CA 1.041 57.130 56.100 -0.018 0.000 1.299 41 R CB -1.637 28.661 30.300 -0.003 0.000 3.643 41 R HN 2.598 nan 8.270 nan 0.000 0.496 42 G N 1.549 110.319 108.800 -0.050 0.000 3.017 42 G HA2 0.138 4.106 3.960 0.013 0.000 0.680 42 G HA3 0.138 4.106 3.960 0.013 0.000 0.680 42 G C -0.550 174.349 174.900 -0.001 0.000 1.179 42 G CA -0.456 44.628 45.100 -0.028 0.000 1.142 42 G HN 0.531 nan 8.290 nan 0.000 0.489 43 L N 1.526 122.752 121.223 0.005 0.000 2.352 43 L HA 0.901 5.248 4.340 0.013 0.000 0.269 43 L C 1.425 178.406 176.870 0.185 0.000 1.034 43 L CA -0.462 54.434 54.840 0.092 0.000 0.806 43 L CB 1.357 43.455 42.059 0.065 0.000 1.244 43 L HN 0.952 nan 8.230 nan 0.000 0.447 44 V N -2.462 117.607 119.914 0.260 0.000 3.359 44 V HA 0.301 4.429 4.120 0.013 0.000 0.245 44 V C 0.257 176.523 176.094 0.286 0.000 1.247 44 V CA 0.624 63.053 62.300 0.214 0.000 1.145 44 V CB -0.311 31.579 31.823 0.112 0.000 0.906 44 V HN 1.069 nan 8.190 nan 0.000 0.464 45 H N -0.051 119.096 119.070 0.127 0.000 4.445 45 H HA -0.110 4.454 4.556 0.013 0.000 0.289 45 H C -0.992 174.254 175.328 -0.137 0.000 0.656 45 H CA 0.641 56.507 56.048 -0.303 0.000 0.800 45 H CB -0.604 28.946 29.762 -0.354 0.000 1.122 45 H HN 0.278 nan 8.280 nan 0.000 0.319 46 L N 5.521 126.405 121.223 -0.566 0.000 2.546 46 L HA 0.390 4.738 4.340 0.013 0.000 0.182 46 L C 1.333 177.995 176.870 -0.348 0.000 1.167 46 L CA 1.146 55.822 54.840 -0.273 0.000 0.845 46 L CB -0.458 41.550 42.059 -0.086 0.000 1.134 46 L HN 0.649 nan 8.230 nan 0.000 0.500 47 I N -2.441 117.874 120.570 -0.426 0.000 3.627 47 I HA 0.511 4.689 4.170 0.013 0.000 0.303 47 I C -2.078 173.915 176.117 -0.207 0.000 1.209 47 I CA -0.677 60.447 61.300 -0.293 0.000 1.132 47 I CB 1.980 39.908 38.000 -0.119 0.000 1.290 47 I HN -0.149 nan 8.210 nan 0.000 0.437 48 L N 3.413 124.626 121.223 -0.017 0.000 2.614 48 L HA 0.580 4.928 4.340 0.013 0.000 0.264 48 L C -2.109 174.800 176.870 0.065 0.000 0.940 48 L CA -0.328 54.541 54.840 0.048 0.000 0.903 48 L CB 1.498 43.616 42.059 0.098 0.000 1.306 48 L HN 0.626 nan 8.230 nan 0.000 0.410 49 I N 4.619 125.237 120.570 0.080 0.000 2.433 49 I HA 0.492 4.670 4.170 0.013 0.000 0.292 49 I C -0.221 175.929 176.117 0.054 0.000 1.001 49 I CA -0.546 60.800 61.300 0.076 0.000 1.119 49 I CB 1.688 39.748 38.000 0.101 0.000 1.289 49 I HN 0.719 nan 8.210 nan 0.000 0.438 50 R N 3.430 123.962 120.500 0.053 0.000 2.573 50 R HA 0.273 4.621 4.340 0.013 0.000 0.272 50 R C 1.267 177.589 176.300 0.037 0.000 1.009 50 R CA -0.133 55.991 56.100 0.040 0.000 1.059 50 R CB 1.469 31.795 30.300 0.043 0.000 1.112 50 R HN 0.728 nan 8.270 nan 0.000 0.517 51 S N 1.406 117.123 115.700 0.027 0.000 2.380 51 S HA -0.226 4.252 4.470 0.013 0.000 0.229 51 S C 1.459 176.085 174.600 0.043 0.000 1.043 51 S CA 2.197 60.417 58.200 0.035 0.000 1.038 51 S CB -0.285 62.932 63.200 0.028 0.000 0.872 51 S HN 0.800 nan 8.310 nan 0.000 0.456 52 N N 1.079 119.801 118.700 0.037 0.000 2.409 52 N HA 0.012 4.760 4.740 0.013 0.000 0.179 52 N C 0.256 175.789 175.510 0.039 0.000 1.032 52 N CA 0.380 53.451 53.050 0.035 0.000 0.898 52 N CB -0.626 37.879 38.487 0.029 0.000 0.971 52 N HN 0.581 nan 8.380 nan 0.000 0.441 53 E N 0.226 120.454 120.200 0.045 0.000 2.374 53 E HA 0.248 4.606 4.350 0.013 0.000 0.260 53 E C 0.359 176.993 176.600 0.057 0.000 1.101 53 E CA -0.305 56.126 56.400 0.051 0.000 0.907 53 E CB 0.729 30.467 29.700 0.062 0.000 1.014 53 E HN 0.440 nan 8.360 nan 0.000 0.427 54 R N 0.534 121.067 120.500 0.056 0.000 2.548 54 R HA 0.319 4.667 4.340 0.013 0.000 0.449 54 R C -0.403 175.932 176.300 0.060 0.000 0.928 54 R CA -0.388 55.749 56.100 0.062 0.000 1.107 54 R CB 0.721 31.055 30.300 0.056 0.000 1.557 54 R HN 0.270 nan 8.270 nan 0.000 0.584 55 E N 1.344 121.583 120.200 0.065 0.000 2.363 55 E HA 0.364 4.722 4.350 0.013 0.000 0.281 55 E C -1.472 175.192 176.600 0.107 0.000 0.953 55 E CA -0.625 55.816 56.400 0.069 0.000 0.778 55 E CB 1.970 31.700 29.700 0.049 0.000 1.220 55 E HN 0.033 nan 8.360 nan 0.000 0.431 56 K N 1.915 122.380 120.400 0.108 0.000 2.469 56 K HA 0.325 4.653 4.320 0.013 0.000 0.254 56 K C 0.149 176.800 176.600 0.085 0.000 0.939 56 K CA -0.561 55.817 56.287 0.152 0.000 0.812 56 K CB 1.244 33.780 32.500 0.061 0.000 1.301 56 K HN 0.647 nan 8.250 nan 0.000 0.433 57 H N -1.695 117.366 119.070 -0.014 0.000 3.058 57 H HA 0.191 4.754 4.556 0.012 0.000 0.266 57 H C -0.087 175.228 175.328 -0.023 0.000 1.135 57 H CA -0.401 55.636 56.048 -0.018 0.000 1.174 57 H CB 0.766 30.522 29.762 -0.009 0.000 1.581 57 H HN 0.228 nan 8.280 nan 0.000 0.553 58 S N 0.752 116.305 115.700 -0.245 0.000 2.489 58 S HA 0.494 4.972 4.470 0.013 0.000 0.277 58 S C 1.099 175.641 174.600 -0.096 0.000 1.230 58 S CA 0.570 58.650 58.200 -0.200 0.000 1.053 58 S CB 0.284 63.335 63.200 -0.249 0.000 0.955 58 S HN 0.921 nan 8.310 nan 0.000 0.488 59 G N 5.258 114.026 108.800 -0.054 0.000 2.583 59 G HA2 -0.311 3.657 3.960 0.013 0.000 0.292 59 G HA3 -0.311 3.657 3.960 0.013 0.000 0.292 59 G C 0.521 175.399 174.900 -0.037 0.000 1.203 59 G CA 0.545 45.622 45.100 -0.037 0.000 0.987 59 G HN 0.743 nan 8.290 nan 0.000 0.554 60 R N -0.177 120.296 120.500 -0.044 0.000 2.297 60 R HA 0.354 4.702 4.340 0.013 0.000 0.197 60 R C 0.873 177.127 176.300 -0.077 0.000 0.943 60 R CA 0.008 56.077 56.100 -0.051 0.000 1.038 60 R CB -0.118 30.154 30.300 -0.047 0.000 0.957 60 R HN 0.367 nan 8.270 nan 0.000 0.484 61 L N 0.411 121.580 121.223 -0.089 0.000 2.357 61 L HA 0.433 4.780 4.340 0.013 0.000 0.273 61 L C 0.080 176.878 176.870 -0.120 0.000 1.080 61 L CA -0.563 54.199 54.840 -0.130 0.000 0.803 61 L CB 1.269 43.241 42.059 -0.145 0.000 1.174 61 L HN -0.068 nan 8.230 nan 0.000 0.443 62 R N 1.246 121.657 120.500 -0.148 0.000 2.548 62 R HA 0.635 4.983 4.340 0.013 0.000 0.280 62 R C -1.844 174.375 176.300 -0.135 0.000 1.061 62 R CA -0.554 55.483 56.100 -0.104 0.000 0.915 62 R CB 2.287 32.546 30.300 -0.068 0.000 1.210 62 R HN 0.394 nan 8.270 nan 0.000 0.442 63 V N 2.370 122.240 119.914 -0.073 0.000 2.448 63 V HA 0.431 4.559 4.120 0.013 0.000 0.295 63 V C 0.086 176.205 176.094 0.041 0.000 1.025 63 V CA -0.762 61.518 62.300 -0.034 0.000 0.859 63 V CB 1.745 33.588 31.823 0.034 0.000 0.988 63 V HN 0.718 nan 8.190 nan 0.000 0.431 64 T N 5.557 120.150 114.554 0.064 0.000 2.875 64 T HA 0.691 5.049 4.350 0.013 0.000 0.284 64 T C -0.700 174.086 174.700 0.144 0.000 0.995 64 T CA -0.133 62.019 62.100 0.087 0.000 1.060 64 T CB 1.220 70.128 68.868 0.067 0.000 0.967 64 T HN 0.507 nan 8.240 nan 0.000 0.476 65 L N 3.230 124.528 121.223 0.125 0.000 2.409 65 L HA 0.618 4.966 4.340 0.013 0.000 0.272 65 L C -1.484 175.459 176.870 0.121 0.000 0.980 65 L CA -0.462 54.466 54.840 0.147 0.000 0.826 65 L CB 2.080 44.219 42.059 0.134 0.000 1.268 65 L HN 0.456 nan 8.230 nan 0.000 0.407 66 D N 1.919 122.399 120.400 0.134 0.000 2.404 66 D HA 0.207 4.855 4.640 0.013 0.000 0.267 66 D C 0.952 177.310 176.300 0.096 0.000 1.194 66 D CA 0.266 54.323 54.000 0.095 0.000 0.910 66 D CB 1.267 42.108 40.800 0.069 0.000 1.090 66 D HN 0.661 nan 8.370 nan 0.000 0.511 67 T N -0.797 113.820 114.554 0.105 0.000 3.051 67 T HA -0.075 4.283 4.350 0.013 0.000 0.269 67 T C 1.581 176.305 174.700 0.040 0.000 1.127 67 T CA 0.832 63.000 62.100 0.113 0.000 1.107 67 T CB 0.022 68.963 68.868 0.121 0.000 0.898 67 T HN 0.103 nan 8.240 nan 0.000 0.517 68 S N 1.642 117.357 115.700 0.025 0.000 2.355 68 S HA 0.032 4.510 4.470 0.013 0.000 0.222 68 S C 1.778 176.362 174.600 -0.027 0.000 1.031 68 S CA 1.113 59.314 58.200 0.002 0.000 0.993 68 S CB -0.242 62.963 63.200 0.008 0.000 0.859 68 S HN 0.430 nan 8.310 nan 0.000 0.453 69 K N 0.969 121.349 120.400 -0.032 0.000 2.397 69 K HA 0.279 4.607 4.320 0.013 0.000 0.202 69 K C -0.451 176.062 176.600 -0.145 0.000 1.022 69 K CA -0.055 56.195 56.287 -0.062 0.000 1.141 69 K CB -0.182 32.301 32.500 -0.028 0.000 0.857 69 K HN -0.002 nan 8.250 nan 0.000 0.514 70 K N -0.025 120.244 120.400 -0.219 0.000 3.730 70 K HA -0.193 4.135 4.320 0.013 0.000 0.276 70 K C -1.153 175.103 176.600 -0.573 0.000 0.904 70 K CA 0.829 56.731 56.287 -0.642 0.000 0.741 70 K CB -1.583 30.419 32.500 -0.829 0.000 1.542 70 K HN 0.204 nan 8.250 nan 0.000 0.446 71 S N -0.425 115.243 115.700 -0.052 0.000 2.533 71 S HA 0.664 5.142 4.470 0.013 0.000 0.271 71 S C -1.280 173.473 174.600 0.255 0.000 1.143 71 S CA -0.228 58.047 58.200 0.125 0.000 0.891 71 S CB 1.889 65.122 63.200 0.055 0.000 1.105 71 S HN 0.259 nan 8.310 nan 0.000 0.468 72 S N 1.790 117.672 115.700 0.304 0.000 2.607 72 S HA 0.843 5.321 4.470 0.013 0.000 0.303 72 S C -0.785 174.055 174.600 0.400 0.000 1.086 72 S CA -0.257 58.153 58.200 0.349 0.000 0.995 72 S CB 1.508 64.959 63.200 0.419 0.000 1.084 72 S HN 1.150 nan 8.310 nan 0.000 0.507 73 S N 4.016 119.900 115.700 0.308 0.000 2.521 73 S HA 0.624 5.101 4.470 0.013 0.000 0.295 73 S C -1.246 173.314 174.600 -0.067 0.000 1.098 73 S CA -0.817 57.483 58.200 0.166 0.000 0.999 73 S CB 1.293 64.531 63.200 0.064 0.000 1.034 73 S HN 0.726 nan 8.310 nan 0.000 0.483 74 L N 4.213 125.191 121.223 -0.408 0.000 2.298 74 L HA 0.595 4.943 4.340 0.013 0.000 0.284 74 L C -1.546 175.044 176.870 -0.466 0.000 1.013 74 L CA -0.861 53.530 54.840 -0.748 0.000 0.824 74 L CB 1.196 42.283 42.059 -1.620 0.000 1.221 74 L HN 0.876 nan 8.230 nan 0.000 0.418 75 L N 6.845 127.872 121.223 -0.327 0.000 2.276 75 L HA 0.505 4.853 4.340 0.013 0.000 0.286 75 L C -0.561 176.171 176.870 -0.230 0.000 1.024 75 L CA -0.075 54.624 54.840 -0.236 0.000 0.826 75 L CB 1.464 43.434 42.059 -0.147 0.000 1.211 75 L HN 0.599 nan 8.230 nan 0.000 0.422 76 I N 3.807 124.234 120.570 -0.239 0.000 2.354 76 I HA 0.401 4.579 4.170 0.013 0.000 0.292 76 I C 0.984 177.021 176.117 -0.133 0.000 0.989 76 I CA 0.245 61.431 61.300 -0.190 0.000 1.188 76 I CB 1.790 39.653 38.000 -0.227 0.000 1.342 76 I HN 0.849 nan 8.210 nan 0.000 0.457 77 T N 3.315 117.811 114.554 -0.097 0.000 3.004 77 T HA 0.339 4.696 4.350 0.013 0.000 0.243 77 T C 0.868 175.533 174.700 -0.059 0.000 1.020 77 T CA 0.502 62.558 62.100 -0.074 0.000 1.145 77 T CB -0.051 68.782 68.868 -0.059 0.000 0.876 77 T HN 0.626 nan 8.240 nan 0.000 0.449 78 A N 2.713 125.503 122.820 -0.051 0.000 3.056 78 A HA 0.634 4.962 4.320 0.013 0.000 0.328 78 A C 0.521 178.081 177.584 -0.039 0.000 1.233 78 A CA -0.654 51.359 52.037 -0.040 0.000 0.965 78 A CB -0.370 18.611 19.000 -0.032 0.000 1.123 78 A HN 0.572 nan 8.150 nan 0.000 0.502 79 S N 1.724 117.398 115.700 -0.044 0.000 2.481 79 S HA 0.304 4.782 4.470 0.013 0.000 0.282 79 S C 0.286 174.868 174.600 -0.030 0.000 1.243 79 S CA -0.353 57.822 58.200 -0.041 0.000 1.078 79 S CB 0.305 63.475 63.200 -0.051 0.000 0.916 79 S HN 0.644 nan 8.310 nan 0.000 0.495 80 R N 2.173 122.661 120.500 -0.020 0.000 2.577 80 R HA 0.513 4.861 4.340 0.013 0.000 0.269 80 R C 1.680 177.973 176.300 -0.012 0.000 1.084 80 R CA -0.141 55.950 56.100 -0.016 0.000 1.163 80 R CB 0.222 30.517 30.300 -0.009 0.000 1.100 80 R HN 0.760 nan 8.270 nan 0.000 0.547 81 A N 1.426 124.234 122.820 -0.019 0.000 1.908 81 A HA -0.177 4.150 4.320 0.013 0.000 0.218 81 A C 1.883 179.468 177.584 0.002 0.000 1.181 81 A CA 2.001 54.028 52.037 -0.017 0.000 0.627 81 A CB -0.802 18.178 19.000 -0.034 0.000 0.818 81 A HN 0.779 nan 8.150 nan 0.000 0.445 82 A N -0.832 121.991 122.820 0.005 0.000 2.258 82 A HA 0.053 4.381 4.320 0.013 0.000 0.206 82 A C 1.145 178.752 177.584 0.038 0.000 1.222 82 A CA 0.944 52.991 52.037 0.017 0.000 0.822 82 A CB -0.426 18.581 19.000 0.011 0.000 0.804 82 A HN 0.428 nan 8.150 nan 0.000 0.483 83 D N -0.267 120.163 120.400 0.050 0.000 2.340 83 D HA 0.010 4.658 4.640 0.013 0.000 0.220 83 D C 0.023 176.415 176.300 0.153 0.000 1.039 83 D CA 0.505 54.569 54.000 0.105 0.000 0.866 83 D CB 0.136 40.983 40.800 0.080 0.000 0.913 83 D HN 0.232 nan 8.370 nan 0.000 0.523 84 T N 1.392 116.001 114.554 0.092 0.000 2.817 84 T HA 0.447 4.805 4.350 0.013 0.000 0.295 84 T C 0.198 174.943 174.700 0.075 0.000 0.958 84 T CA 0.001 62.155 62.100 0.091 0.000 1.157 84 T CB 1.046 69.945 68.868 0.051 0.000 0.898 84 T HN 0.129 nan 8.240 nan 0.000 0.536 85 A N 3.051 125.925 122.820 0.091 0.000 2.490 85 A HA 0.645 4.973 4.320 0.013 0.000 0.292 85 A C -0.519 177.066 177.584 0.001 0.000 1.047 85 A CA -1.119 50.911 52.037 -0.013 0.000 0.632 85 A CB 0.541 19.431 19.000 -0.183 0.000 1.323 85 A HN 0.688 nan 8.150 nan 0.000 0.448 86 S N -0.267 115.398 115.700 -0.058 0.000 2.554 86 S HA 0.680 5.158 4.470 0.013 0.000 0.278 86 S C -1.131 173.321 174.600 -0.246 0.000 1.242 86 S CA -0.162 57.981 58.200 -0.094 0.000 1.051 86 S CB 0.522 63.682 63.200 -0.066 0.000 0.986 86 S HN 0.498 nan 8.310 nan 0.000 0.502 87 Y N 1.070 121.260 120.300 -0.183 0.000 2.328 87 Y HA 0.558 5.115 4.550 0.013 0.000 0.333 87 Y C -0.669 175.194 175.900 -0.063 0.000 0.958 87 Y CA -0.712 57.409 58.100 0.035 0.000 1.167 87 Y CB 0.938 39.468 38.460 0.116 0.000 1.151 87 Y HN 0.619 nan 8.280 nan 0.000 0.470 88 F N 2.408 122.634 119.950 0.460 0.000 2.561 88 F HA 0.654 5.188 4.527 0.012 0.000 0.321 88 F C -0.241 175.680 175.800 0.201 0.000 1.065 88 F CA -1.069 57.136 58.000 0.341 0.000 0.934 88 F CB 1.576 40.790 39.000 0.357 0.000 1.215 88 F HN 0.497 nan 8.300 nan 0.000 0.471 89 c N 1.619 120.239 118.600 0.033 0.000 2.547 89 c HA 0.976 5.554 4.570 0.013 0.000 0.313 89 c C -0.731 173.208 174.090 -0.252 0.000 1.191 89 c CA -0.516 55.553 56.329 -0.433 0.000 1.474 89 c CB 0.276 41.848 42.510 -1.564 0.000 2.081 89 c HN 1.074 nan 8.230 nan 0.000 0.476 90 A N 3.513 126.143 122.820 -0.317 0.000 2.365 90 A HA 0.998 5.326 4.320 0.013 0.000 0.318 90 A C -0.085 177.418 177.584 -0.135 0.000 1.091 90 A CA -0.089 51.677 52.037 -0.452 0.000 0.763 90 A CB 1.505 19.853 19.000 -1.086 0.000 1.248 90 A HN 1.826 nan 8.150 nan 0.000 0.442 91 T N -0.483 114.042 114.554 -0.048 0.000 2.952 91 T HA 0.614 4.972 4.350 0.013 0.000 0.305 91 T C -1.356 173.231 174.700 -0.188 0.000 1.064 91 T CA -0.776 61.278 62.100 -0.077 0.000 1.008 91 T CB 1.520 70.198 68.868 -0.318 0.000 1.078 91 T HN 0.697 nan 8.240 nan 0.000 0.459 92 D N 1.084 121.212 120.400 -0.454 0.000 2.210 92 D HA 0.407 5.055 4.640 0.013 0.000 0.249 92 D C 0.264 176.414 176.300 -0.252 0.000 1.078 92 D CA -0.429 53.260 54.000 -0.519 0.000 0.875 92 D CB 1.391 41.690 40.800 -0.836 0.000 1.175 92 D HN 0.678 nan 8.370 nan 0.000 0.440 93 T N -0.241 114.213 114.554 -0.167 0.000 2.856 93 T HA 0.349 4.707 4.350 0.013 0.000 0.292 93 T C 0.229 174.883 174.700 -0.076 0.000 0.980 93 T CA -0.640 61.410 62.100 -0.084 0.000 1.091 93 T CB 0.741 69.582 68.868 -0.046 0.000 0.936 93 T HN 0.451 nan 8.240 nan 0.000 0.503 94 T N 3.055 117.583 114.554 -0.044 0.000 2.907 94 T HA 0.287 4.645 4.350 0.013 0.000 0.298 94 T C 0.784 175.466 174.700 -0.031 0.000 1.017 94 T CA 0.437 62.516 62.100 -0.035 0.000 1.118 94 T CB -0.494 68.365 68.868 -0.015 0.000 0.948 94 T HN 1.113 nan 8.240 nan 0.000 0.531 95 S N 1.807 117.487 115.700 -0.034 0.000 3.635 95 S HA -0.122 4.356 4.470 0.013 0.000 0.328 95 S C 0.631 175.198 174.600 -0.054 0.000 1.135 95 S CA 0.786 58.964 58.200 -0.037 0.000 0.942 95 S CB -1.734 61.451 63.200 -0.025 0.000 0.930 95 S HN 1.278 nan 8.310 nan 0.000 0.512 96 G N 0.619 109.376 108.800 -0.072 0.000 3.135 96 G HA2 0.735 4.703 3.960 0.013 0.000 0.159 96 G HA3 0.735 4.703 3.960 0.013 0.000 0.159 96 G C 0.170 174.983 174.900 -0.145 0.000 1.244 96 G CA 0.210 45.255 45.100 -0.091 0.000 0.965 96 G HN 0.648 nan 8.290 nan 0.000 0.599 97 T N -2.573 111.887 114.554 -0.157 0.000 2.865 97 T HA 0.268 4.626 4.350 0.013 0.000 0.302 97 T C 0.801 175.382 174.700 -0.199 0.000 1.078 97 T CA -0.057 61.893 62.100 -0.250 0.000 0.942 97 T CB 0.407 69.168 68.868 -0.177 0.000 1.387 97 T HN 0.238 nan 8.240 nan 0.000 0.557 98 Y N 0.725 120.986 120.300 -0.066 0.000 2.544 98 Y HA 0.206 4.763 4.550 0.012 0.000 0.286 98 Y C 1.372 177.194 175.900 -0.130 0.000 1.141 98 Y CA -0.514 57.535 58.100 -0.086 0.000 1.299 98 Y CB -0.788 37.657 38.460 -0.024 0.000 1.030 98 Y HN 0.583 nan 8.280 nan 0.000 0.543 99 K N 0.073 120.489 120.400 0.027 0.000 2.401 99 K HA 0.060 4.388 4.320 0.013 0.000 0.278 99 K C -1.349 175.196 176.600 -0.091 0.000 1.018 99 K CA -0.108 56.195 56.287 0.027 0.000 0.981 99 K CB 0.147 32.663 32.500 0.027 0.000 0.933 99 K HN 0.042 nan 8.250 nan 0.000 0.477 100 Y N 2.994 123.281 120.300 -0.022 0.000 2.313 100 Y HA 0.281 4.840 4.550 0.014 0.000 0.332 100 Y C 0.333 176.160 175.900 -0.121 0.000 1.071 100 Y CA -0.921 57.113 58.100 -0.110 0.000 1.169 100 Y CB 0.968 39.321 38.460 -0.180 0.000 1.192 100 Y HN 0.495 nan 8.280 nan 0.000 0.487 101 I N 0.225 120.795 120.570 -0.001 0.000 2.441 101 I HA 0.491 4.669 4.170 0.013 0.000 0.295 101 I C -1.214 174.878 176.117 -0.042 0.000 0.994 101 I CA -0.875 60.440 61.300 0.025 0.000 1.144 101 I CB 1.361 39.390 38.000 0.049 0.000 1.314 101 I HN 0.277 nan 8.210 nan 0.000 0.445 102 F N 3.404 123.366 119.950 0.021 0.000 2.420 102 F HA 0.561 5.098 4.527 0.016 0.000 0.352 102 F C 1.348 177.189 175.800 0.068 0.000 1.108 102 F CA 0.134 58.144 58.000 0.016 0.000 1.162 102 F CB 1.508 40.458 39.000 -0.083 0.000 1.118 102 F HN 0.702 nan 8.300 nan 0.000 0.510 103 G N 1.669 110.606 108.800 0.228 0.000 2.684 103 G HA2 0.223 4.191 3.960 0.013 0.000 0.255 103 G HA3 0.223 4.191 3.960 0.013 0.000 0.255 103 G C -0.137 174.938 174.900 0.293 0.000 1.219 103 G CA -0.527 44.696 45.100 0.204 0.000 0.901 103 G HN 0.566 nan 8.290 nan 0.000 0.548 104 T N -0.914 113.765 114.554 0.208 0.000 2.926 104 T HA 0.485 4.843 4.350 0.013 0.000 0.307 104 T C 0.863 175.656 174.700 0.156 0.000 1.059 104 T CA 0.494 62.714 62.100 0.199 0.000 1.122 104 T CB 0.197 69.141 68.868 0.126 0.000 0.972 104 T HN 0.785 nan 8.240 nan 0.000 0.545 105 G N 2.007 110.846 108.800 0.064 0.000 2.552 105 G HA2 0.655 4.622 3.960 0.013 0.000 0.324 105 G HA3 0.655 4.622 3.960 0.013 0.000 0.324 105 G C -0.653 174.161 174.900 -0.145 0.000 1.217 105 G CA -0.704 44.240 45.100 -0.260 0.000 0.989 105 G HN 0.934 nan 8.290 nan 0.000 0.490 106 T N -1.508 112.962 114.554 -0.139 0.000 2.848 106 T HA 0.599 4.957 4.350 0.013 0.000 0.285 106 T C -0.278 174.413 174.700 -0.016 0.000 0.995 106 T CA -0.814 61.270 62.100 -0.026 0.000 0.970 106 T CB 2.100 70.996 68.868 0.047 0.000 0.976 106 T HN 0.444 nan 8.240 nan 0.000 0.441 107 R N 1.406 121.905 120.500 -0.002 0.000 2.265 107 R HA 0.587 4.935 4.340 0.013 0.000 0.314 107 R C -0.823 175.518 176.300 0.067 0.000 1.053 107 R CA -0.699 55.422 56.100 0.035 0.000 0.931 107 R CB 0.675 30.991 30.300 0.027 0.000 1.024 107 R HN 0.550 nan 8.270 nan 0.000 0.457 108 L N 2.776 124.069 121.223 0.117 0.000 2.341 108 L HA 0.405 4.753 4.340 0.013 0.000 0.278 108 L C -0.902 176.015 176.870 0.077 0.000 1.005 108 L CA -0.195 54.700 54.840 0.093 0.000 0.818 108 L CB 1.377 43.508 42.059 0.119 0.000 1.259 108 L HN 0.433 nan 8.230 nan 0.000 0.418 109 K N 4.082 124.509 120.400 0.044 0.000 2.394 109 K HA 0.572 4.900 4.320 0.013 0.000 0.260 109 K C -1.492 175.118 176.600 0.018 0.000 0.967 109 K CA -0.680 55.628 56.287 0.035 0.000 0.855 109 K CB 1.895 34.413 32.500 0.031 0.000 1.101 109 K HN 0.372 nan 8.250 nan 0.000 0.433 110 V N 5.931 125.854 119.914 0.015 0.000 2.328 110 V HA 0.314 4.442 4.120 0.013 0.000 0.278 110 V C -0.181 175.904 176.094 -0.014 0.000 1.021 110 V CA -0.902 61.396 62.300 -0.003 0.000 0.838 110 V CB 0.550 32.371 31.823 -0.004 0.000 0.999 110 V HN 0.569 nan 8.190 nan 0.000 0.447 111 L N 7.212 128.422 121.223 -0.022 0.000 2.325 111 L HA 0.609 4.957 4.340 0.013 0.000 0.279 111 L C -2.131 174.705 176.870 -0.057 0.000 1.054 111 L CA -1.868 52.949 54.840 -0.038 0.000 0.804 111 L CB 1.097 43.140 42.059 -0.028 0.000 1.200 111 L HN 0.351 nan 8.230 nan 0.000 0.436 112 P HA 0.146 nan 4.420 nan 0.000 0.276 112 P C -1.277 175.961 177.300 -0.103 0.000 1.261 112 P CA -0.610 62.428 63.100 -0.103 0.000 0.800 112 P CB 0.575 32.187 31.700 -0.147 0.000 1.066 113 N N 0.509 119.149 118.700 -0.100 0.000 2.500 113 N HA 0.207 4.954 4.740 0.013 0.000 0.236 113 N C -0.307 175.133 175.510 -0.117 0.000 1.022 113 N CA -0.405 52.592 53.050 -0.088 0.000 0.935 113 N CB -0.051 38.399 38.487 -0.062 0.000 1.147 113 N HN 0.242 nan 8.380 nan 0.000 0.512 114 I N 2.555 123.049 120.570 -0.127 0.000 2.372 114 I HA 0.015 4.192 4.170 0.013 0.000 0.298 114 I C 1.287 177.361 176.117 -0.072 0.000 1.137 114 I CA 0.338 61.554 61.300 -0.139 0.000 1.314 114 I CB 0.678 38.579 38.000 -0.165 0.000 1.444 114 I HN 0.614 nan 8.210 nan 0.000 0.541 115 Q N 4.080 123.848 119.800 -0.053 0.000 2.137 115 Q HA 0.064 4.412 4.340 0.013 0.000 0.198 115 Q C 0.287 176.293 176.000 0.009 0.000 0.960 115 Q CA 1.334 57.127 55.803 -0.016 0.000 0.847 115 Q CB 0.335 29.069 28.738 -0.007 0.000 0.915 115 Q HN 0.475 nan 8.270 nan 0.000 0.448 116 N N 1.406 120.125 118.700 0.032 0.000 2.800 116 N HA 0.258 5.006 4.740 0.013 0.000 0.240 116 N C -2.695 172.854 175.510 0.064 0.000 1.096 116 N CA -1.168 51.918 53.050 0.060 0.000 0.877 116 N CB 1.471 40.016 38.487 0.096 0.000 1.138 116 N HN 0.151 nan 8.380 nan 0.000 0.509 117 P HA 0.267 nan 4.420 nan 0.000 0.285 117 P C -0.914 176.415 177.300 0.048 0.000 1.259 117 P CA -0.254 62.863 63.100 0.029 0.000 0.794 117 P CB 1.087 32.797 31.700 0.018 0.000 0.940 118 D N 2.425 122.859 120.400 0.056 0.000 2.363 118 D HA 0.257 4.905 4.640 0.013 0.000 0.258 118 D C -2.911 173.413 176.300 0.041 0.000 1.259 118 D CA -2.106 51.926 54.000 0.053 0.000 0.921 118 D CB 0.858 41.694 40.800 0.060 0.000 1.201 118 D HN 0.037 nan 8.370 nan 0.000 0.524 119 P HA 0.454 nan 4.420 nan 0.000 0.268 119 P C -0.777 176.497 177.300 -0.045 0.000 1.204 119 P CA -0.119 62.996 63.100 0.025 0.000 0.768 119 P CB 1.251 33.024 31.700 0.123 0.000 0.842 120 A N 2.431 125.171 122.820 -0.132 0.000 2.606 120 A HA 0.625 4.952 4.320 0.013 0.000 0.293 120 A C -1.495 175.805 177.584 -0.473 0.000 1.082 120 A CA -0.553 51.218 52.037 -0.444 0.000 0.685 120 A CB 1.273 19.864 19.000 -0.682 0.000 1.284 120 A HN 0.249 nan 8.150 nan 0.000 0.408 121 V N 1.717 121.170 119.914 -0.768 0.000 2.378 121 V HA 0.505 4.633 4.120 0.013 0.000 0.288 121 V C -1.369 174.450 176.094 -0.458 0.000 1.016 121 V CA -0.330 61.709 62.300 -0.435 0.000 0.840 121 V CB 0.601 32.278 31.823 -0.245 0.000 0.994 121 V HN 0.717 nan 8.190 nan 0.000 0.431 122 Y N 2.315 122.663 120.300 0.080 0.000 2.446 122 Y HA 0.622 5.180 4.550 0.013 0.000 0.338 122 Y C 0.268 176.250 175.900 0.137 0.000 1.055 122 Y CA -0.924 57.233 58.100 0.095 0.000 1.101 122 Y CB 1.653 40.163 38.460 0.083 0.000 1.221 122 Y HN 0.638 nan 8.280 nan 0.000 0.460 123 Q N 2.288 122.260 119.800 0.286 0.000 2.274 123 Q HA 0.592 4.940 4.340 0.013 0.000 0.256 123 Q C -2.111 173.996 176.000 0.179 0.000 0.927 123 Q CA -0.285 55.640 55.803 0.203 0.000 0.939 123 Q CB 0.689 29.518 28.738 0.153 0.000 1.201 123 Q HN 0.676 nan 8.270 nan 0.000 0.426 124 L N 3.883 125.206 121.223 0.166 0.000 2.346 124 L HA 0.688 5.036 4.340 0.013 0.000 0.276 124 L C 0.020 176.955 176.870 0.108 0.000 1.006 124 L CA -0.331 54.585 54.840 0.127 0.000 0.817 124 L CB 1.905 44.040 42.059 0.127 0.000 1.272 124 L HN 0.709 nan 8.230 nan 0.000 0.421 130 S N 0.992 116.695 115.700 0.005 0.000 2.564 130 S HA 0.612 5.090 4.470 0.013 0.000 0.274 130 S C -0.934 173.673 174.600 0.011 0.000 1.124 130 S CA -0.602 57.601 58.200 0.005 0.000 0.869 130 S CB 2.282 65.478 63.200 -0.007 0.000 1.105 130 S HN 0.425 nan 8.310 nan 0.000 0.472 131 D N 1.414 121.826 120.400 0.020 0.000 2.249 131 D HA 0.375 5.023 4.640 0.013 0.000 0.269 131 D C -0.452 175.872 176.300 0.040 0.000 1.220 131 D CA 0.535 54.558 54.000 0.039 0.000 1.016 131 D CB 0.297 41.126 40.800 0.048 0.000 1.133 131 D HN 0.400 nan 8.370 nan 0.000 0.533 132 K N -1.677 118.770 120.400 0.077 0.000 3.538 132 K HA -0.116 4.212 4.320 0.013 0.000 0.805 132 K C -1.316 175.374 176.600 0.150 0.000 2.554 132 K CA 0.242 56.600 56.287 0.119 0.000 1.613 132 K CB -1.513 31.006 32.500 0.032 0.000 2.711 132 K HN 0.398 nan 8.250 nan 0.000 0.184 133 S N -0.190 115.655 115.700 0.242 0.000 2.592 133 S HA 0.570 5.047 4.470 0.013 0.000 0.275 133 S C -1.259 173.580 174.600 0.399 0.000 1.169 133 S CA -0.268 58.097 58.200 0.275 0.000 0.958 133 S CB 1.219 64.593 63.200 0.289 0.000 1.095 133 S HN 0.709 nan 8.310 nan 0.000 0.471 134 V N 2.120 122.220 119.914 0.310 0.000 2.483 134 V HA 0.773 4.901 4.120 0.013 0.000 0.295 134 V C 0.163 176.458 176.094 0.335 0.000 1.035 134 V CA -0.776 61.745 62.300 0.367 0.000 0.896 134 V CB 0.516 32.498 31.823 0.265 0.000 0.986 134 V HN 0.915 nan 8.190 nan 0.000 0.447 135 c N 4.958 123.792 118.600 0.391 0.000 2.397 135 c HA 0.822 5.400 4.570 0.013 0.000 0.343 135 c C -0.107 174.252 174.090 0.449 0.000 1.188 135 c CA -0.479 56.064 56.329 0.357 0.000 1.992 135 c CB 1.015 43.708 42.510 0.305 0.000 2.358 135 c HN 0.952 nan 8.230 nan 0.000 0.518 136 L N 2.955 124.448 121.223 0.451 0.000 2.415 136 L HA 0.553 4.901 4.340 0.013 0.000 0.268 136 L C -1.031 176.092 176.870 0.421 0.000 0.984 136 L CA -0.122 54.989 54.840 0.452 0.000 0.853 136 L CB 0.486 42.766 42.059 0.368 0.000 1.215 136 L HN 0.621 nan 8.230 nan 0.000 0.419 137 F N 4.639 124.703 119.950 0.189 0.000 2.424 137 F HA 0.698 5.233 4.527 0.013 0.000 0.356 137 F C 0.118 176.014 175.800 0.160 0.000 1.110 137 F CA 0.101 58.007 58.000 -0.155 0.000 1.161 137 F CB 0.869 39.338 39.000 -0.885 0.000 1.115 137 F HN 0.614 nan 8.300 nan 0.000 0.507 138 T N 3.597 118.080 114.554 -0.119 0.000 2.821 138 T HA 0.356 4.714 4.350 0.013 0.000 0.306 138 T C -1.074 173.588 174.700 -0.063 0.000 1.313 138 T CA -0.453 61.645 62.100 -0.003 0.000 1.012 138 T CB 1.017 69.976 68.868 0.151 0.000 1.298 138 T HN 0.523 nan 8.240 nan 0.000 0.502 139 D N 0.426 120.746 120.400 -0.133 0.000 2.870 139 D HA -0.129 4.519 4.640 0.013 0.000 0.228 139 D C -0.261 175.960 176.300 -0.132 0.000 1.147 139 D CA 1.515 55.453 54.000 -0.103 0.000 0.757 139 D CB -2.070 38.770 40.800 0.066 0.000 1.091 139 D HN 0.528 nan 8.370 nan 0.000 0.429 140 F N -0.217 119.535 119.950 -0.331 0.000 2.399 140 F HA 0.488 5.023 4.527 0.013 0.000 0.328 140 F C 0.854 176.554 175.800 -0.166 0.000 1.084 140 F CA -1.488 56.343 58.000 -0.280 0.000 1.053 140 F CB 0.755 39.467 39.000 -0.479 0.000 1.209 140 F HN -0.174 nan 8.300 nan 0.000 0.502 141 D N 0.710 121.124 120.400 0.025 0.000 2.368 141 D HA -0.022 4.626 4.640 0.013 0.000 0.240 141 D C 0.410 176.706 176.300 -0.007 0.000 1.169 141 D CA -0.340 53.640 54.000 -0.034 0.000 0.906 141 D CB 1.255 42.067 40.800 0.020 0.000 1.187 141 D HN 0.622 nan 8.370 nan 0.000 0.435 142 S N 0.041 115.705 115.700 -0.060 0.000 2.660 142 S HA -0.088 4.390 4.470 0.013 0.000 0.228 142 S C 1.203 175.833 174.600 0.050 0.000 0.966 142 S CA 0.268 58.447 58.200 -0.035 0.000 0.940 142 S CB -0.205 62.955 63.200 -0.068 0.000 0.773 142 S HN 0.465 nan 8.310 nan 0.000 0.535 143 Q N 0.800 120.649 119.800 0.081 0.000 2.247 143 Q HA 0.088 4.436 4.340 0.013 0.000 0.204 143 Q C -0.423 175.650 176.000 0.121 0.000 0.872 143 Q CA 0.223 56.076 55.803 0.083 0.000 0.951 143 Q CB 0.525 29.297 28.738 0.056 0.000 1.099 143 Q HN 0.340 nan 8.270 nan 0.000 0.501 144 T N 1.301 115.980 114.554 0.208 0.000 2.743 144 T HA 0.296 4.654 4.350 0.013 0.000 0.292 144 T C -0.166 174.644 174.700 0.183 0.000 0.972 144 T CA -0.724 61.496 62.100 0.200 0.000 0.967 144 T CB 0.767 69.787 68.868 0.253 0.000 0.926 144 T HN -0.030 nan 8.240 nan 0.000 0.459 145 N N 2.108 120.868 118.700 0.100 0.000 2.499 145 N HA 0.357 5.105 4.740 0.013 0.000 0.281 145 N C -0.546 174.994 175.510 0.050 0.000 1.098 145 N CA -0.484 52.618 53.050 0.087 0.000 0.979 145 N CB 1.215 39.739 38.487 0.062 0.000 1.121 145 N HN 0.348 nan 8.380 nan 0.000 0.466 146 V N 1.785 121.747 119.914 0.080 0.000 2.370 146 V HA 0.336 4.464 4.120 0.013 0.000 0.279 146 V C 0.334 176.478 176.094 0.084 0.000 1.029 146 V CA -0.570 61.778 62.300 0.079 0.000 0.870 146 V CB 1.019 32.933 31.823 0.152 0.000 0.984 146 V HN 0.583 nan 8.190 nan 0.000 0.451 147 S N 3.694 119.433 115.700 0.064 0.000 2.687 147 S HA 0.467 4.945 4.470 0.013 0.000 0.283 147 S C -0.163 174.459 174.600 0.038 0.000 1.170 147 S CA -0.795 57.431 58.200 0.043 0.000 1.008 147 S CB 1.284 64.497 63.200 0.020 0.000 1.026 147 S HN 0.701 nan 8.310 nan 0.000 0.541 148 Q N 1.396 121.202 119.800 0.011 0.000 2.500 148 Q HA 0.216 4.564 4.340 0.013 0.000 0.215 148 Q C 0.464 176.431 176.000 -0.055 0.000 1.062 148 Q CA -0.098 55.693 55.803 -0.020 0.000 0.996 148 Q CB 0.599 29.325 28.738 -0.022 0.000 1.239 148 Q HN 0.864 nan 8.270 nan 0.000 0.578 149 S N 0.185 115.822 115.700 -0.106 0.000 2.576 149 S HA 0.140 4.617 4.470 0.013 0.000 0.276 149 S C 0.871 175.398 174.600 -0.122 0.000 1.339 149 S CA -0.501 57.608 58.200 -0.153 0.000 1.039 149 S CB 1.135 64.181 63.200 -0.257 0.000 0.902 149 S HN 0.387 nan 8.310 nan 0.000 0.516 150 K N 1.218 121.551 120.400 -0.112 0.000 1.980 150 K HA -0.019 4.309 4.320 0.013 0.000 0.208 150 K C 0.231 176.769 176.600 -0.103 0.000 1.043 150 K CA 1.217 57.452 56.287 -0.087 0.000 0.938 150 K CB -0.579 31.882 32.500 -0.066 0.000 0.724 150 K HN 0.764 nan 8.250 nan 0.000 0.438 151 D N 0.440 120.764 120.400 -0.127 0.000 2.348 151 D HA 0.001 4.648 4.640 0.013 0.000 0.253 151 D C 0.802 176.972 176.300 -0.216 0.000 1.161 151 D CA 0.013 53.924 54.000 -0.147 0.000 0.876 151 D CB 1.070 41.785 40.800 -0.141 0.000 1.160 151 D HN 0.090 nan 8.370 nan 0.000 0.459 152 S N 1.704 117.291 115.700 -0.189 0.000 2.515 152 S HA -0.124 4.354 4.470 0.013 0.000 0.231 152 S C 0.591 174.987 174.600 -0.339 0.000 0.987 152 S CA 0.389 58.461 58.200 -0.214 0.000 0.936 152 S CB 0.018 63.141 63.200 -0.128 0.000 0.766 152 S HN 0.446 nan 8.310 nan 0.000 0.528 153 D N 1.136 121.316 120.400 -0.368 0.000 2.395 153 D HA 0.314 4.962 4.640 0.013 0.000 0.226 153 D C -0.455 175.392 176.300 -0.754 0.000 1.146 153 D CA -0.031 53.674 54.000 -0.491 0.000 0.830 153 D CB 0.705 41.353 40.800 -0.253 0.000 0.958 153 D HN 0.269 nan 8.370 nan 0.000 0.501 154 V N 0.376 119.791 119.914 -0.831 0.000 2.715 154 V HA 0.438 4.566 4.120 0.013 0.000 0.310 154 V C -0.732 174.705 176.094 -1.096 0.000 1.054 154 V CA -1.026 60.707 62.300 -0.944 0.000 0.928 154 V CB 1.380 32.806 31.823 -0.662 0.000 1.007 154 V HN 0.007 nan 8.190 nan 0.000 0.437 155 Y N 3.276 123.094 120.300 -0.804 0.000 2.350 155 Y HA 0.734 5.292 4.550 0.013 0.000 0.338 155 Y C -0.199 175.197 175.900 -0.840 0.000 0.961 155 Y CA -0.648 56.891 58.100 -0.934 0.000 1.100 155 Y CB 1.899 39.440 38.460 -1.532 0.000 1.179 155 Y HN 0.424 nan 8.280 nan 0.000 0.454 156 I N 3.375 123.747 120.570 -0.330 0.000 2.468 156 I HA 0.267 4.445 4.170 0.013 0.000 0.285 156 I C -0.103 176.015 176.117 0.001 0.000 1.039 156 I CA -0.747 60.465 61.300 -0.147 0.000 1.074 156 I CB 2.113 40.051 38.000 -0.104 0.000 1.228 156 I HN 0.641 nan 8.210 nan 0.000 0.436 157 T N 0.544 115.172 114.554 0.123 0.000 2.828 157 T HA 0.211 4.569 4.350 0.013 0.000 0.290 157 T C -0.002 174.813 174.700 0.190 0.000 1.019 157 T CA -0.677 61.532 62.100 0.182 0.000 1.031 157 T CB 1.423 70.450 68.868 0.266 0.000 1.001 157 T HN 0.380 nan 8.240 nan 0.000 0.531 158 D N 0.398 120.897 120.400 0.165 0.000 2.377 158 D HA 0.158 4.806 4.640 0.013 0.000 0.245 158 D C 0.293 176.716 176.300 0.205 0.000 1.196 158 D CA -0.498 53.603 54.000 0.167 0.000 0.962 158 D CB 0.769 41.645 40.800 0.126 0.000 1.127 158 D HN 0.723 nan 8.370 nan 0.000 0.471 159 K N -0.324 120.211 120.400 0.225 0.000 2.326 159 K HA 0.355 4.682 4.320 0.013 0.000 0.275 159 K C -0.645 176.042 176.600 0.145 0.000 1.018 159 K CA -0.209 56.235 56.287 0.262 0.000 0.962 159 K CB 0.563 33.286 32.500 0.371 0.000 0.953 159 K HN 0.169 nan 8.250 nan 0.000 0.475 160 T N 1.016 115.631 114.554 0.100 0.000 2.896 160 T HA 0.319 4.677 4.350 0.013 0.000 0.297 160 T C -0.623 174.062 174.700 -0.026 0.000 1.108 160 T CA -0.972 61.153 62.100 0.041 0.000 1.004 160 T CB 1.691 70.595 68.868 0.060 0.000 1.159 160 T HN 0.403 nan 8.240 nan 0.000 0.499 161 V N 2.906 122.795 119.914 -0.042 0.000 2.509 161 V HA 0.558 4.686 4.120 0.013 0.000 0.284 161 V C -0.078 175.982 176.094 -0.057 0.000 1.047 161 V CA -0.848 61.402 62.300 -0.085 0.000 0.952 161 V CB 0.564 32.336 31.823 -0.086 0.000 0.988 161 V HN 0.740 nan 8.190 nan 0.000 0.469 162 L N 1.116 122.296 121.223 -0.072 0.000 2.346 162 L HA 0.826 5.174 4.340 0.013 0.000 0.276 162 L C -0.740 176.097 176.870 -0.054 0.000 1.006 162 L CA -0.612 54.205 54.840 -0.038 0.000 0.817 162 L CB 1.701 43.758 42.059 -0.004 0.000 1.272 162 L HN 0.375 nan 8.230 nan 0.000 0.421 163 D N 3.758 124.141 120.400 -0.028 0.000 2.392 163 D HA 0.402 5.050 4.640 0.013 0.000 0.228 163 D C -0.676 175.635 176.300 0.018 0.000 1.074 163 D CA -0.187 53.798 54.000 -0.024 0.000 0.838 163 D CB 1.382 42.167 40.800 -0.024 0.000 1.067 163 D HN 0.564 nan 8.370 nan 0.000 0.511 164 M N 4.263 123.898 119.600 0.058 0.000 2.435 164 M HA 0.223 4.711 4.480 0.013 0.000 0.344 164 M C 1.191 177.531 176.300 0.066 0.000 1.329 164 M CA -0.376 54.974 55.300 0.083 0.000 1.320 164 M CB 0.871 33.562 32.600 0.153 0.000 1.309 164 M HN 0.154 nan 8.290 nan 0.000 0.451 165 R N 0.257 120.779 120.500 0.037 0.000 2.092 165 R HA -0.109 4.239 4.340 0.013 0.000 0.231 165 R C 2.315 178.632 176.300 0.028 0.000 1.119 165 R CA 1.816 57.932 56.100 0.026 0.000 0.970 165 R CB -0.347 29.962 30.300 0.015 0.000 0.864 165 R HN 0.717 nan 8.270 nan 0.000 0.440 166 S N -0.285 115.431 115.700 0.026 0.000 2.419 166 S HA -0.105 4.373 4.470 0.013 0.000 0.233 166 S C 1.749 176.362 174.600 0.022 0.000 1.016 166 S CA 1.154 59.365 58.200 0.019 0.000 0.974 166 S CB -0.045 63.162 63.200 0.011 0.000 0.786 166 S HN 0.241 nan 8.310 nan 0.000 0.492 167 M N 0.622 120.247 119.600 0.041 0.000 2.306 167 M HA 0.207 4.694 4.480 0.013 0.000 0.292 167 M C -0.806 175.546 176.300 0.086 0.000 1.018 167 M CA -0.030 55.298 55.300 0.047 0.000 1.007 167 M CB 0.390 33.007 32.600 0.029 0.000 1.510 167 M HN -0.011 nan 8.290 nan 0.000 0.537 168 D N 1.888 122.337 120.400 0.082 0.000 2.803 168 D HA -0.214 4.434 4.640 0.013 0.000 0.233 168 D C -1.128 175.263 176.300 0.150 0.000 1.182 168 D CA 1.162 55.210 54.000 0.081 0.000 0.726 168 D CB -0.840 39.990 40.800 0.050 0.000 0.987 168 D HN 0.260 nan 8.370 nan 0.000 0.412 169 F N 0.638 120.572 119.950 -0.026 0.000 2.557 169 F HA 0.392 4.927 4.527 0.014 0.000 0.316 169 F C -0.629 175.148 175.800 -0.040 0.000 1.141 169 F CA -0.748 57.233 58.000 -0.032 0.000 0.922 169 F CB 1.270 40.252 39.000 -0.031 0.000 1.194 169 F HN -0.278 nan 8.300 nan 0.000 0.443 170 K N 3.626 123.564 120.400 -0.770 0.000 2.203 170 K HA 0.736 5.064 4.320 0.013 0.000 0.251 170 K C -1.133 174.930 176.600 -0.895 0.000 0.944 170 K CA -0.896 55.026 56.287 -0.609 0.000 0.829 170 K CB 2.120 34.407 32.500 -0.354 0.000 1.125 170 K HN 0.675 nan 8.250 nan 0.000 0.430 171 S N 1.243 116.651 115.700 -0.487 0.000 2.540 171 S HA 0.391 4.869 4.470 0.013 0.000 0.275 171 S C -0.799 173.608 174.600 -0.322 0.000 1.123 171 S CA -1.141 56.829 58.200 -0.384 0.000 0.907 171 S CB 1.273 64.395 63.200 -0.130 0.000 1.081 171 S HN 0.470 nan 8.310 nan 0.000 0.476 172 N N 1.704 120.112 118.700 -0.487 0.000 2.530 172 N HA 0.592 5.340 4.740 0.013 0.000 0.277 172 N C -0.482 174.733 175.510 -0.492 0.000 1.168 172 N CA -0.031 52.643 53.050 -0.627 0.000 0.979 172 N CB 1.658 39.408 38.487 -1.228 0.000 1.141 172 N HN 0.936 nan 8.380 nan 0.000 0.459 173 S N -0.770 114.838 115.700 -0.153 0.000 2.537 173 S HA 0.793 5.270 4.470 0.013 0.000 0.270 173 S C -1.396 173.389 174.600 0.308 0.000 1.142 173 S CA -0.966 57.319 58.200 0.141 0.000 0.870 173 S CB 1.791 65.055 63.200 0.108 0.000 1.112 173 S HN 0.667 nan 8.310 nan 0.000 0.466 174 A N 1.722 124.785 122.820 0.406 0.000 2.475 174 A HA 0.847 5.175 4.320 0.013 0.000 0.301 174 A C -1.113 176.772 177.584 0.502 0.000 1.059 174 A CA -0.830 51.462 52.037 0.426 0.000 0.710 174 A CB 1.795 21.073 19.000 0.463 0.000 1.288 174 A HN 1.163 nan 8.150 nan 0.000 0.408 175 V N 1.040 121.234 119.914 0.467 0.000 2.513 175 V HA 0.740 4.868 4.120 0.013 0.000 0.299 175 V C 0.348 176.698 176.094 0.426 0.000 1.035 175 V CA -0.127 62.467 62.300 0.490 0.000 0.889 175 V CB 1.530 33.622 31.823 0.449 0.000 0.988 175 V HN 1.332 nan 8.190 nan 0.000 0.440 176 A N 5.068 128.092 122.820 0.341 0.000 2.343 176 A HA 0.913 5.241 4.320 0.013 0.000 0.316 176 A C -1.237 176.534 177.584 0.313 0.000 1.104 176 A CA -0.543 51.524 52.037 0.050 0.000 0.768 176 A CB 0.992 19.700 19.000 -0.488 0.000 1.213 176 A HN 1.200 nan 8.150 nan 0.000 0.456 177 W N 1.426 122.736 121.300 0.017 0.000 3.107 177 W HA 0.818 5.485 4.660 0.013 0.000 0.331 177 W C -0.814 175.479 176.519 -0.377 0.000 1.204 177 W CA -0.767 56.573 57.345 -0.009 0.000 1.184 177 W CB 1.166 30.681 29.460 0.092 0.000 1.421 177 W HN 0.823 nan 8.180 nan 0.000 0.544 178 S N 0.924 116.480 115.700 -0.240 0.000 2.537 178 S HA 0.220 4.698 4.470 0.013 0.000 0.270 178 S C -0.044 174.597 174.600 0.067 0.000 1.142 178 S CA -0.421 57.596 58.200 -0.305 0.000 0.870 178 S CB 0.953 63.580 63.200 -0.955 0.000 1.112 178 S HN 0.737 nan 8.310 nan 0.000 0.466 179 N N 2.348 121.114 118.700 0.109 0.000 2.336 179 N HA 0.055 4.803 4.740 0.013 0.000 0.189 179 N C -0.228 175.331 175.510 0.081 0.000 1.113 179 N CA -0.117 53.006 53.050 0.122 0.000 0.858 179 N CB -0.181 38.382 38.487 0.127 0.000 0.970 179 N HN 0.430 nan 8.380 nan 0.000 0.471 180 K N 0.820 121.242 120.400 0.037 0.000 2.524 180 K HA -0.023 4.305 4.320 0.013 0.000 0.279 180 K C 1.238 177.910 176.600 0.121 0.000 0.993 180 K CA 0.395 56.714 56.287 0.054 0.000 1.030 180 K CB 0.613 33.126 32.500 0.022 0.000 0.891 180 K HN 0.306 nan 8.250 nan 0.000 0.488 181 S N 1.809 117.562 115.700 0.089 0.000 2.402 181 S HA -0.147 4.331 4.470 0.013 0.000 0.229 181 S C 1.053 175.711 174.600 0.095 0.000 1.021 181 S CA 1.368 59.620 58.200 0.087 0.000 0.974 181 S CB -0.057 63.177 63.200 0.057 0.000 0.800 181 S HN 0.812 nan 8.310 nan 0.000 0.484 182 D N -0.173 120.286 120.400 0.098 0.000 2.340 182 D HA 0.039 4.687 4.640 0.013 0.000 0.217 182 D C 0.158 176.525 176.300 0.113 0.000 1.081 182 D CA -0.638 53.410 54.000 0.079 0.000 0.842 182 D CB -0.412 40.419 40.800 0.050 0.000 0.934 182 D HN 0.507 nan 8.370 nan 0.000 0.511 183 F N 2.457 122.408 119.950 0.001 0.000 2.533 183 F HA 0.331 4.866 4.527 0.013 0.000 0.378 183 F C -0.110 175.697 175.800 0.011 0.000 1.070 183 F CA -0.624 57.373 58.000 -0.007 0.000 1.172 183 F CB 0.552 39.550 39.000 -0.003 0.000 1.085 183 F HN -0.046 nan 8.300 nan 0.000 0.552 184 A N 5.822 128.344 122.820 -0.497 0.000 2.330 184 A HA 0.349 4.676 4.320 0.013 0.000 0.327 184 A C 0.468 177.698 177.584 -0.589 0.000 1.155 184 A CA -0.746 51.028 52.037 -0.439 0.000 0.803 184 A CB 0.910 19.795 19.000 -0.193 0.000 1.208 184 A HN 1.064 nan 8.150 nan 0.000 0.477 185 c N 1.439 119.813 118.600 -0.376 0.000 2.422 185 c HA -0.005 4.573 4.570 0.013 0.000 0.279 185 c C 3.036 177.147 174.090 0.035 0.000 1.305 185 c CA 1.543 57.781 56.329 -0.151 0.000 1.757 185 c CB -1.345 41.187 42.510 0.037 0.000 1.962 185 c HN 0.936 nan 8.230 nan 0.000 0.499 186 A N 1.731 124.521 122.820 -0.051 0.000 1.908 186 A HA -0.187 4.141 4.320 0.013 0.000 0.218 186 A C 1.443 178.921 177.584 -0.177 0.000 1.181 186 A CA 1.996 53.917 52.037 -0.192 0.000 0.627 186 A CB -0.644 18.201 19.000 -0.258 0.000 0.818 186 A HN 0.889 nan 8.150 nan 0.000 0.445 187 N N -1.312 117.320 118.700 -0.113 0.000 2.535 187 N HA 0.460 5.207 4.740 0.013 0.000 0.294 187 N C 0.813 176.311 175.510 -0.021 0.000 1.408 187 N CA 0.509 53.520 53.050 -0.063 0.000 0.927 187 N CB 0.801 39.240 38.487 -0.079 0.000 1.276 187 N HN 0.278 nan 8.380 nan 0.000 0.505 188 A N 0.360 123.178 122.820 -0.003 0.000 1.968 188 A HA 0.076 4.404 4.320 0.013 0.000 0.217 188 A C 1.235 178.718 177.584 -0.167 0.000 1.169 188 A CA 0.865 52.873 52.037 -0.049 0.000 0.638 188 A CB -0.353 18.561 19.000 -0.143 0.000 0.812 188 A HN 0.311 nan 8.150 nan 0.000 0.446 189 F N -1.634 118.305 119.950 -0.018 0.000 2.390 189 F HA 0.198 4.733 4.527 0.013 0.000 0.281 189 F C 1.198 176.941 175.800 -0.096 0.000 1.016 189 F CA 0.634 58.582 58.000 -0.086 0.000 1.286 189 F CB -0.315 38.548 39.000 -0.228 0.000 1.134 189 F HN 0.191 nan 8.300 nan 0.000 0.597 190 N N 1.336 120.086 118.700 0.083 0.000 2.696 190 N HA -0.245 4.503 4.740 0.013 0.000 0.249 190 N C -0.834 174.672 175.510 -0.006 0.000 1.090 190 N CA 0.463 53.518 53.050 0.008 0.000 0.716 190 N CB -1.133 37.348 38.487 -0.011 0.000 1.020 190 N HN 0.333 nan 8.380 nan 0.000 0.548 191 N N 0.337 119.033 118.700 -0.007 0.000 2.722 191 N HA 0.042 4.790 4.740 0.013 0.000 0.242 191 N C -1.131 174.349 175.510 -0.050 0.000 1.398 191 N CA 0.027 53.067 53.050 -0.018 0.000 0.755 191 N CB 1.345 39.834 38.487 0.004 0.000 1.268 191 N HN 0.159 nan 8.380 nan 0.000 0.522 192 S N 1.284 116.950 115.700 -0.057 0.000 3.530 192 S HA -0.177 4.301 4.470 0.013 0.000 0.472 192 S C -0.011 174.529 174.600 -0.101 0.000 0.818 192 S CA 0.297 58.462 58.200 -0.058 0.000 1.367 192 S CB -1.470 61.713 63.200 -0.029 0.000 0.912 192 S HN 0.586 nan 8.310 nan 0.000 0.672 193 I N 0.210 120.697 120.570 -0.139 0.000 2.910 193 I HA 0.759 4.937 4.170 0.013 0.000 0.310 193 I C 0.320 176.406 176.117 -0.053 0.000 1.043 193 I CA -1.796 59.396 61.300 -0.180 0.000 1.053 193 I CB 1.135 38.867 38.000 -0.447 0.000 1.242 193 I HN 0.193 nan 8.210 nan 0.000 0.452 194 I N 3.344 123.929 120.570 0.026 0.000 2.598 194 I HA 0.155 4.333 4.170 0.013 0.000 0.284 194 I C -1.902 174.238 176.117 0.037 0.000 1.140 194 I CA -1.144 60.187 61.300 0.052 0.000 1.420 194 I CB -0.174 37.886 38.000 0.099 0.000 1.387 194 I HN 0.447 nan 8.210 nan 0.000 0.553 195 P HA 0.097 nan 4.420 nan 0.000 0.225 195 P C 0.039 177.361 177.300 0.038 0.000 1.813 195 P CA 0.230 63.346 63.100 0.027 0.000 1.013 195 P CB 0.389 32.096 31.700 0.011 0.000 1.961 196 E N 0.079 120.310 120.200 0.052 0.000 2.633 196 E HA 0.034 4.391 4.350 0.013 0.000 0.214 196 E C -0.531 176.089 176.600 0.034 0.000 0.898 196 E CA -0.118 56.307 56.400 0.041 0.000 1.422 196 E CB 0.563 30.285 29.700 0.037 0.000 1.398 196 E HN 0.233 nan 8.360 nan 0.000 0.752 197 D N 2.016 122.433 120.400 0.029 0.000 2.423 197 D HA 0.026 4.674 4.640 0.013 0.000 0.238 197 D C -0.110 176.073 176.300 -0.195 0.000 1.142 197 D CA 0.635 54.559 54.000 -0.126 0.000 0.884 197 D CB 0.929 41.564 40.800 -0.276 0.000 1.199 197 D HN -0.093 nan 8.370 nan 0.000 0.438 198 T N 1.478 115.861 114.554 -0.286 0.000 2.907 198 T HA 0.273 4.631 4.350 0.013 0.000 0.298 198 T C 0.496 174.902 174.700 -0.491 0.000 1.017 198 T CA -0.151 61.813 62.100 -0.227 0.000 1.118 198 T CB 0.490 69.322 68.868 -0.060 0.000 0.948 198 T HN 0.231 nan 8.240 nan 0.000 0.531 199 F N -0.248 119.616 119.950 -0.143 0.000 1.996 199 F HA 0.567 5.102 4.527 0.013 0.000 0.222 199 F C 0.127 175.988 175.800 0.102 0.000 1.203 199 F CA -0.788 57.174 58.000 -0.064 0.000 1.296 199 F CB 0.047 38.989 39.000 -0.096 0.000 1.782 199 F HN 0.576 nan 8.300 nan 0.000 0.334 200 F N 0.425 120.527 119.950 0.253 0.000 2.183 200 F HA -0.147 4.388 4.527 0.013 0.000 0.318 200 F C -2.246 173.628 175.800 0.122 0.000 1.277 200 F CA -1.324 56.763 58.000 0.145 0.000 0.914 200 F CB -1.212 37.859 39.000 0.118 0.000 4.133 200 F HN 0.010 nan 8.300 nan 0.000 0.140 201 P HA 0.214 nan 4.420 nan 0.000 0.274 201 P C -0.424 176.964 177.300 0.148 0.000 1.231 201 P CA -0.305 62.910 63.100 0.192 0.000 0.790 201 P CB 1.513 33.301 31.700 0.147 0.000 0.951 202 S N 0.000 115.765 115.700 0.109 0.000 2.498 202 S HA 0.000 4.478 4.470 0.013 0.000 0.327 202 S CA 0.000 58.251 58.200 0.085 0.000 1.107 202 S CB 0.000 63.241 63.200 0.068 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517