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 1yjd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMNQSPSS LSASLGDTIT ITcHASQNIY VWLNWYQQKP GNIPKLLIYK DATA SEQUENCE ASNLHTGVPS RFSGSGSGTG FTLTISSLQP EDIATYYcQQ GQTYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 0.153 120.729 120.570 0.010 0.000 2.472 2 I HA 0.169 4.338 4.170 -0.000 0.000 0.290 2 I C 0.133 176.248 176.117 -0.002 0.000 1.016 2 I CA -0.233 61.065 61.300 -0.004 0.000 1.348 2 I CB 0.943 38.933 38.000 -0.018 0.000 1.417 2 I HN 0.119 nan 8.210 nan 0.000 0.521 3 Q N 4.693 124.489 119.800 -0.006 0.000 2.293 3 Q HA 0.483 4.823 4.340 -0.000 0.000 0.261 3 Q C -0.989 175.009 176.000 -0.004 0.000 0.960 3 Q CA -0.762 55.050 55.803 0.015 0.000 0.882 3 Q CB 2.092 30.857 28.738 0.044 0.000 1.275 3 Q HN 0.388 nan 8.270 nan 0.000 0.445 4 M N 2.831 122.444 119.600 0.022 0.000 2.088 4 M HA 0.295 4.775 4.480 -0.000 0.000 0.346 4 M C -1.243 175.106 176.300 0.081 0.000 1.111 4 M CA -0.598 54.711 55.300 0.016 0.000 1.017 4 M CB 0.930 33.537 32.600 0.012 0.000 1.568 4 M HN 0.393 nan 8.290 nan 0.000 0.445 5 N N 4.233 123.008 118.700 0.124 0.000 2.800 5 N HA 0.228 4.968 4.740 -0.000 0.000 0.240 5 N C -0.835 174.779 175.510 0.174 0.000 1.096 5 N CA -0.313 52.841 53.050 0.173 0.000 0.877 5 N CB 0.973 39.620 38.487 0.267 0.000 1.138 5 N HN 0.621 nan 8.380 nan 0.000 0.509 6 Q N 0.226 120.114 119.800 0.147 0.000 2.373 6 Q HA 0.142 4.482 4.340 -0.000 0.000 0.255 6 Q C 0.685 176.775 176.000 0.150 0.000 0.980 6 Q CA 0.100 56.009 55.803 0.177 0.000 0.882 6 Q CB 1.710 30.553 28.738 0.175 0.000 1.249 6 Q HN 0.363 nan 8.270 nan 0.000 0.438 7 S N 1.750 117.546 115.700 0.161 0.000 2.294 7 S HA 0.084 4.554 4.470 -0.000 0.000 0.182 7 S C -1.775 172.874 174.600 0.081 0.000 1.053 7 S CA -0.207 58.059 58.200 0.109 0.000 1.161 7 S CB -0.573 62.688 63.200 0.102 0.000 0.890 7 S HN 0.476 nan 8.310 nan 0.000 0.448 8 P HA 0.101 nan 4.420 nan 0.000 0.261 8 P C 0.114 177.447 177.300 0.055 0.000 1.203 8 P CA 0.256 63.386 63.100 0.050 0.000 0.767 8 P CB 0.673 32.394 31.700 0.035 0.000 0.785 9 S N 1.346 117.072 115.700 0.043 0.000 2.481 9 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 9 S C 0.817 175.437 174.600 0.033 0.000 0.996 9 S CA 0.685 58.907 58.200 0.036 0.000 0.942 9 S CB -0.094 63.124 63.200 0.029 0.000 0.768 9 S HN 0.435 nan 8.310 nan 0.000 0.520 10 S N -0.760 114.962 115.700 0.037 0.000 2.588 10 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 10 S C -2.304 172.321 174.600 0.041 0.000 1.157 10 S CA -0.656 57.570 58.200 0.043 0.000 0.824 10 S CB 1.478 64.698 63.200 0.034 0.000 1.126 10 S HN 0.927 nan 8.310 nan 0.000 0.464 11 L N 1.751 123.004 121.223 0.051 0.000 2.735 11 L HA 0.693 5.033 4.340 -0.000 0.000 0.258 11 L C -1.352 175.552 176.870 0.056 0.000 0.920 11 L CA 0.054 54.918 54.840 0.041 0.000 0.958 11 L CB 1.592 43.663 42.059 0.020 0.000 1.499 11 L HN 0.579 nan 8.230 nan 0.000 0.441 12 S N 3.235 118.968 115.700 0.056 0.000 2.454 12 S HA 1.001 5.471 4.470 -0.000 0.000 0.306 12 S C -0.650 173.983 174.600 0.054 0.000 1.100 12 S CA 0.348 58.596 58.200 0.079 0.000 1.087 12 S CB 1.275 64.537 63.200 0.104 0.000 1.019 12 S HN 1.318 nan 8.310 nan 0.000 0.480 13 A N 2.919 125.768 122.820 0.048 0.000 2.587 13 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 13 A C -0.331 177.263 177.584 0.016 0.000 1.087 13 A CA -0.669 51.380 52.037 0.019 0.000 0.692 13 A CB 1.607 20.600 19.000 -0.012 0.000 1.291 13 A HN 0.711 nan 8.150 nan 0.000 0.407 14 S N -0.174 115.526 115.700 0.001 0.000 2.669 14 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 14 S C 0.099 174.681 174.600 -0.028 0.000 1.225 14 S CA -0.585 57.608 58.200 -0.013 0.000 0.991 14 S CB 0.196 63.390 63.200 -0.011 0.000 0.987 14 S HN 0.582 nan 8.310 nan 0.000 0.552 15 L N 2.534 123.735 121.223 -0.037 0.000 2.628 15 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 15 L C 1.637 178.483 176.870 -0.040 0.000 1.209 15 L CA 0.979 55.795 54.840 -0.039 0.000 0.930 15 L CB -0.479 41.555 42.059 -0.042 0.000 1.183 15 L HN 1.142 nan 8.230 nan 0.000 0.492 16 G N 2.607 111.378 108.800 -0.047 0.000 2.195 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 16 G C 0.139 175.003 174.900 -0.060 0.000 0.984 16 G CA 0.040 45.108 45.100 -0.052 0.000 0.633 16 G HN 0.640 nan 8.290 nan 0.000 0.525 17 D N 0.772 121.137 120.400 -0.059 0.000 2.414 17 D HA 0.502 5.142 4.640 -0.000 0.000 0.242 17 D C 0.558 176.804 176.300 -0.089 0.000 1.129 17 D CA 0.777 54.740 54.000 -0.062 0.000 0.885 17 D CB 0.658 41.428 40.800 -0.049 0.000 1.198 17 D HN -0.000 nan 8.370 nan 0.000 0.437 18 T N 3.987 118.487 114.554 -0.089 0.000 3.400 18 T HA 0.294 4.644 4.350 -0.000 0.000 0.364 18 T C 0.368 174.996 174.700 -0.119 0.000 1.636 18 T CA -0.568 61.462 62.100 -0.116 0.000 1.211 18 T CB -0.731 68.076 68.868 -0.102 0.000 1.180 18 T HN 0.294 nan 8.240 nan 0.000 0.730 19 I N -0.326 120.160 120.570 -0.139 0.000 3.378 19 I HA 0.682 4.852 4.170 -0.000 0.000 0.284 19 I C 0.405 176.425 176.117 -0.161 0.000 1.157 19 I CA -0.032 61.189 61.300 -0.133 0.000 1.193 19 I CB 0.363 38.281 38.000 -0.136 0.000 1.461 19 I HN 0.155 nan 8.210 nan 0.000 0.674 20 T N 1.823 116.290 114.554 -0.145 0.000 3.012 20 T HA 0.665 5.015 4.350 -0.000 0.000 0.330 20 T C -0.941 173.681 174.700 -0.130 0.000 1.321 20 T CA -0.377 61.629 62.100 -0.157 0.000 1.067 20 T CB 0.831 69.632 68.868 -0.111 0.000 1.235 20 T HN 0.536 nan 8.240 nan 0.000 0.479 21 I N 1.649 122.118 120.570 -0.168 0.000 2.910 21 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 21 I C 0.015 176.151 176.117 0.033 0.000 1.043 21 I CA -0.606 60.649 61.300 -0.075 0.000 1.053 21 I CB 2.650 40.573 38.000 -0.128 0.000 1.242 21 I HN 0.465 nan 8.210 nan 0.000 0.452 22 T N 2.010 116.681 114.554 0.196 0.000 2.900 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 22 T C -1.652 173.306 174.700 0.432 0.000 1.044 22 T CA -0.465 61.815 62.100 0.301 0.000 0.995 22 T CB 1.681 70.658 68.868 0.181 0.000 1.072 22 T HN 0.699 nan 8.240 nan 0.000 0.473 23 c N 4.804 123.690 118.600 0.476 0.000 2.571 23 c HA 0.548 5.118 4.570 -0.000 0.000 0.343 23 c C -0.597 173.693 174.090 0.334 0.000 1.082 23 c CA -0.686 55.835 56.329 0.319 0.000 1.339 23 c CB -0.545 42.004 42.510 0.064 0.000 1.893 23 c HN 1.058 nan 8.230 nan 0.000 0.445 24 H N 4.555 123.733 119.070 0.180 0.000 2.467 24 H HA 0.702 5.258 4.556 -0.000 0.000 0.331 24 H C -0.523 174.883 175.328 0.131 0.000 1.120 24 H CA 0.266 56.418 56.048 0.175 0.000 1.270 24 H CB 1.980 31.810 29.762 0.113 0.000 1.466 24 H HN 0.920 nan 8.280 nan 0.000 0.504 25 A N 3.411 125.908 122.820 -0.538 0.000 2.304 25 A HA 0.296 4.616 4.320 -0.000 0.000 0.323 25 A C 1.351 178.554 177.584 -0.636 0.000 1.195 25 A CA -0.120 51.655 52.037 -0.436 0.000 0.826 25 A CB 0.715 19.627 19.000 -0.148 0.000 1.184 25 A HN 0.931 nan 8.150 nan 0.000 0.496 26 S N 2.288 117.799 115.700 -0.315 0.000 2.372 26 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 26 S C 0.820 175.372 174.600 -0.080 0.000 1.044 26 S CA 1.913 60.047 58.200 -0.110 0.000 1.050 26 S CB -0.633 62.565 63.200 -0.004 0.000 0.901 26 S HN 0.949 nan 8.310 nan 0.000 0.447 27 Q N 0.194 119.943 119.800 -0.086 0.000 3.017 27 Q HA 0.582 4.922 4.340 -0.000 0.000 0.299 27 Q C -0.976 174.970 176.000 -0.089 0.000 1.046 27 Q CA -1.195 54.570 55.803 -0.063 0.000 0.821 27 Q CB -0.032 28.683 28.738 -0.037 0.000 1.481 27 Q HN 0.113 nan 8.270 nan 0.000 0.494 28 N N 0.504 119.126 118.700 -0.129 0.000 2.431 28 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 28 N C -0.140 175.191 175.510 -0.300 0.000 1.184 28 N CA -0.032 52.864 53.050 -0.257 0.000 0.943 28 N CB 0.350 38.593 38.487 -0.405 0.000 1.080 28 N HN 0.742 nan 8.380 nan 0.000 0.477 29 I N 0.653 121.135 120.570 -0.145 0.000 4.082 29 I HA 0.246 4.416 4.170 -0.000 0.000 0.337 29 I C -0.112 176.166 176.117 0.270 0.000 1.352 29 I CA -0.448 60.882 61.300 0.050 0.000 1.097 29 I CB -0.317 37.684 38.000 0.003 0.000 1.048 29 I HN 0.345 nan 8.210 nan 0.000 0.393 30 Y N 1.293 121.729 120.300 0.227 0.000 2.852 30 Y HA -0.396 4.154 4.550 -0.000 0.000 0.469 30 Y C 1.545 177.495 175.900 0.083 0.000 1.168 30 Y CA 1.837 60.022 58.100 0.142 0.000 2.632 30 Y CB -1.573 36.992 38.460 0.175 0.000 1.196 30 Y HN 0.088 nan 8.280 nan 0.000 0.624 31 V N -4.523 115.340 119.914 -0.085 0.000 3.159 31 V HA 0.341 4.461 4.120 -0.000 0.000 0.333 31 V C -0.749 175.054 176.094 -0.485 0.000 1.424 31 V CA -0.343 61.808 62.300 -0.248 0.000 1.125 31 V CB -0.394 31.170 31.823 -0.431 0.000 1.075 31 V HN 0.440 nan 8.190 nan 0.000 0.482 32 W N 1.623 122.968 121.300 0.076 0.000 2.120 32 W HA 0.797 5.457 4.660 -0.000 0.000 0.371 32 W C -0.495 175.904 176.519 -0.200 0.000 0.865 32 W CA -0.644 56.678 57.345 -0.039 0.000 1.529 32 W CB 0.899 30.355 29.460 -0.008 0.000 1.623 32 W HN 0.253 nan 8.180 nan 0.000 0.325 33 L N 3.301 124.431 121.223 -0.156 0.000 2.526 33 L HA 0.472 4.812 4.340 -0.000 0.000 0.263 33 L C -1.259 175.442 176.870 -0.282 0.000 0.943 33 L CA -0.384 54.230 54.840 -0.376 0.000 0.859 33 L CB 1.402 42.941 42.059 -0.866 0.000 1.313 33 L HN 0.219 nan 8.230 nan 0.000 0.406 34 N N 2.856 121.407 118.700 -0.248 0.000 2.362 34 N HA 0.695 5.435 4.740 -0.000 0.000 0.299 34 N C -1.925 173.447 175.510 -0.231 0.000 1.170 34 N CA -0.520 52.432 53.050 -0.162 0.000 0.825 34 N CB 1.208 39.624 38.487 -0.118 0.000 1.299 34 N HN 0.406 nan 8.380 nan 0.000 0.502 35 W N 0.421 121.644 121.300 -0.127 0.000 2.666 35 W HA 0.525 5.185 4.660 -0.000 0.000 0.334 35 W C -0.952 175.457 176.519 -0.184 0.000 1.051 35 W CA -0.424 56.937 57.345 0.025 0.000 1.224 35 W CB 0.867 30.389 29.460 0.103 0.000 1.405 35 W HN 0.374 nan 8.180 nan 0.000 0.513 36 Y N 0.811 121.394 120.300 0.471 0.000 2.536 36 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 36 Y C -0.186 175.875 175.900 0.269 0.000 1.000 36 Y CA -1.354 56.928 58.100 0.303 0.000 1.051 36 Y CB 2.309 40.906 38.460 0.227 0.000 1.259 36 Y HN 0.281 nan 8.280 nan 0.000 0.468 37 Q N 2.448 122.393 119.800 0.241 0.000 2.340 37 Q HA 0.385 4.725 4.340 -0.000 0.000 0.268 37 Q C -1.618 174.380 176.000 -0.004 0.000 1.031 37 Q CA -0.864 54.908 55.803 -0.052 0.000 0.804 37 Q CB 2.034 30.695 28.738 -0.128 0.000 1.286 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 3.796 123.567 119.800 -0.049 0.000 2.589 38 Q HA 0.311 4.651 4.340 -0.000 0.000 0.245 38 Q C -1.423 174.568 176.000 -0.015 0.000 0.931 38 Q CA -0.550 55.256 55.803 0.005 0.000 0.730 38 Q CB 1.153 29.926 28.738 0.058 0.000 1.315 38 Q HN 0.463 nan 8.270 nan 0.000 0.469 39 K N 2.958 123.343 120.400 -0.024 0.000 2.286 39 K HA 0.206 4.526 4.320 -0.000 0.000 0.256 39 K C -2.456 174.152 176.600 0.014 0.000 0.999 39 K CA -1.192 55.091 56.287 -0.007 0.000 0.908 39 K CB 0.201 32.702 32.500 0.001 0.000 0.981 39 K HN 0.411 nan 8.250 nan 0.000 0.500 40 P HA -0.063 nan 4.420 nan 0.000 0.256 40 P C 0.088 177.403 177.300 0.025 0.000 1.173 40 P CA 1.217 64.337 63.100 0.034 0.000 0.768 40 P CB 0.236 31.959 31.700 0.039 0.000 0.758 41 G N 1.602 110.417 108.800 0.025 0.000 2.203 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 41 G C 0.455 175.357 174.900 0.005 0.000 1.012 41 G CA 0.007 45.116 45.100 0.015 0.000 0.749 41 G HN 0.590 nan 8.290 nan 0.000 0.512 42 N N -0.413 118.288 118.700 0.002 0.000 2.592 42 N HA 0.699 5.439 4.740 -0.000 0.000 0.292 42 N C 0.565 176.066 175.510 -0.015 0.000 1.260 42 N CA -0.655 52.393 53.050 -0.004 0.000 0.910 42 N CB 1.101 39.589 38.487 0.001 0.000 1.257 42 N HN 0.625 nan 8.380 nan 0.000 0.569 43 I N -0.599 119.962 120.570 -0.014 0.000 2.440 43 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 43 I C -2.258 173.852 176.117 -0.013 0.000 0.995 43 I CA -1.849 59.437 61.300 -0.024 0.000 1.306 43 I CB 1.717 39.709 38.000 -0.013 0.000 1.407 43 I HN 0.300 nan 8.210 nan 0.000 0.501 44 P HA 0.199 nan 4.420 nan 0.000 0.276 44 P C -1.564 175.803 177.300 0.111 0.000 1.230 44 P CA -0.185 62.922 63.100 0.012 0.000 0.776 44 P CB 0.794 32.429 31.700 -0.108 0.000 0.888 45 K N 3.275 123.778 120.400 0.170 0.000 2.259 45 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 45 K C -0.097 176.636 176.600 0.222 0.000 0.936 45 K CA -1.206 55.192 56.287 0.185 0.000 0.810 45 K CB 1.769 34.324 32.500 0.092 0.000 1.143 45 K HN 0.393 nan 8.250 nan 0.000 0.427 46 L N 3.760 125.075 121.223 0.153 0.000 2.455 46 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 46 L C 0.108 176.950 176.870 -0.047 0.000 1.174 46 L CA 0.119 54.867 54.840 -0.153 0.000 0.869 46 L CB 0.657 42.562 42.059 -0.258 0.000 1.130 46 L HN 0.723 nan 8.230 nan 0.000 0.474 47 L N 6.182 127.338 121.223 -0.111 0.000 2.435 47 L HA 0.377 4.717 4.340 -0.000 0.000 0.195 47 L C 0.197 177.092 176.870 0.043 0.000 1.072 47 L CA 0.907 55.715 54.840 -0.055 0.000 0.833 47 L CB 0.369 42.401 42.059 -0.046 0.000 1.081 47 L HN 0.514 nan 8.230 nan 0.000 0.485 48 I N -0.772 119.848 120.570 0.083 0.000 2.534 48 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 48 I C -1.354 174.842 176.117 0.132 0.000 1.077 48 I CA -0.710 60.676 61.300 0.143 0.000 1.051 48 I CB 1.974 40.104 38.000 0.216 0.000 1.234 48 I HN 0.068 nan 8.210 nan 0.000 0.425 49 Y N 4.171 124.465 120.300 -0.010 0.000 2.509 49 Y HA 0.589 5.139 4.550 -0.000 0.000 0.341 49 Y C 0.221 176.116 175.900 -0.008 0.000 1.038 49 Y CA -1.551 56.522 58.100 -0.046 0.000 1.089 49 Y CB 1.222 39.635 38.460 -0.080 0.000 1.241 49 Y HN 0.474 nan 8.280 nan 0.000 0.468 50 K N 2.409 122.801 120.400 -0.014 0.000 3.257 50 K HA -0.287 4.033 4.320 -0.000 0.000 0.270 50 K C 0.783 177.265 176.600 -0.198 0.000 0.984 50 K CA 0.718 56.892 56.287 -0.187 0.000 0.739 50 K CB -1.419 30.920 32.500 -0.267 0.000 1.351 50 K HN 1.496 nan 8.250 nan 0.000 0.463 51 A N -1.597 121.193 122.820 -0.051 0.000 1.282 51 A HA -0.396 3.924 4.320 -0.000 0.000 0.226 51 A C 1.302 178.935 177.584 0.082 0.000 0.465 51 A CA 2.601 54.699 52.037 0.101 0.000 1.095 51 A CB -1.736 17.325 19.000 0.101 0.000 1.470 51 A HN 0.839 nan 8.150 nan 0.000 0.723 52 S N 0.031 115.701 115.700 -0.051 0.000 2.559 52 S HA 0.226 4.696 4.470 -0.000 0.000 0.226 52 S C 0.278 174.792 174.600 -0.142 0.000 1.000 52 S CA 0.046 58.212 58.200 -0.057 0.000 0.948 52 S CB 0.132 63.300 63.200 -0.053 0.000 0.870 52 S HN 0.644 nan 8.310 nan 0.000 0.497 53 N N 2.538 121.040 118.700 -0.329 0.000 2.420 53 N HA 0.326 5.066 4.740 -0.000 0.000 0.262 53 N C -0.686 174.619 175.510 -0.342 0.000 1.144 53 N CA -0.126 52.609 53.050 -0.525 0.000 0.952 53 N CB 0.499 38.234 38.487 -1.254 0.000 1.081 53 N HN 0.185 nan 8.380 nan 0.000 0.480 54 L N 1.977 123.162 121.223 -0.062 0.000 2.453 54 L HA 0.172 4.512 4.340 -0.000 0.000 0.261 54 L C 0.780 177.834 176.870 0.307 0.000 1.179 54 L CA -0.075 54.826 54.840 0.103 0.000 0.813 54 L CB 0.476 42.585 42.059 0.084 0.000 1.110 54 L HN 0.510 nan 8.230 nan 0.000 0.466 55 H N 0.397 119.570 119.070 0.171 0.000 2.472 55 H HA 0.239 4.795 4.556 -0.000 0.000 0.335 55 H C -0.518 174.856 175.328 0.077 0.000 1.136 55 H CA -0.846 55.299 56.048 0.161 0.000 1.264 55 H CB 1.051 30.859 29.762 0.076 0.000 1.486 55 H HN 0.731 nan 8.280 nan 0.000 0.517 56 T N 1.920 116.333 114.554 -0.235 0.000 2.738 56 T HA 0.176 4.526 4.350 -0.000 0.000 0.277 56 T C 1.241 175.761 174.700 -0.300 0.000 0.981 56 T CA 0.438 62.391 62.100 -0.245 0.000 1.211 56 T CB 0.024 68.760 68.868 -0.218 0.000 0.932 56 T HN 0.898 nan 8.240 nan 0.000 0.522 57 G N 1.897 110.617 108.800 -0.134 0.000 2.253 57 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 57 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 57 G C 0.038 174.904 174.900 -0.057 0.000 0.997 57 G CA -0.359 44.682 45.100 -0.098 0.000 0.640 57 G HN 0.908 nan 8.290 nan 0.000 0.496 58 V N 4.435 124.318 119.914 -0.051 0.000 2.470 58 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 58 V C -0.810 175.318 176.094 0.056 0.000 1.040 58 V CA -1.063 61.211 62.300 -0.042 0.000 1.008 58 V CB 1.007 32.786 31.823 -0.072 0.000 0.990 58 V HN 0.313 nan 8.190 nan 0.000 0.477 59 P HA 0.030 nan 4.420 nan 0.000 0.269 59 P C 0.731 178.152 177.300 0.203 0.000 1.211 59 P CA -0.014 63.193 63.100 0.178 0.000 0.781 59 P CB 0.501 32.338 31.700 0.228 0.000 0.877 60 S N 0.734 116.503 115.700 0.116 0.000 2.607 60 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 60 S C 1.492 176.124 174.600 0.053 0.000 0.969 60 S CA 0.064 58.312 58.200 0.081 0.000 0.927 60 S CB -0.710 62.514 63.200 0.039 0.000 0.772 60 S HN 0.586 nan 8.310 nan 0.000 0.533 61 R N -0.045 120.481 120.500 0.043 0.000 2.280 61 R HA 0.182 4.522 4.340 -0.000 0.000 0.207 61 R C -0.464 175.704 176.300 -0.220 0.000 1.043 61 R CA 0.353 56.393 56.100 -0.100 0.000 1.006 61 R CB -0.520 29.684 30.300 -0.160 0.000 0.885 61 R HN 0.364 nan 8.270 nan 0.000 0.467 62 F N 1.747 121.672 119.950 -0.041 0.000 2.405 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.355 62 F C 0.405 176.161 175.800 -0.073 0.000 1.121 62 F CA -0.351 57.611 58.000 -0.063 0.000 1.112 62 F CB 1.678 40.665 39.000 -0.022 0.000 1.126 62 F HN 0.094 nan 8.300 nan 0.000 0.481 63 S N 2.544 118.254 115.700 0.015 0.000 2.632 63 S HA 0.973 5.443 4.470 -0.000 0.000 0.289 63 S C -0.673 173.885 174.600 -0.069 0.000 1.115 63 S CA -0.586 57.602 58.200 -0.019 0.000 0.889 63 S CB 2.094 65.262 63.200 -0.054 0.000 1.116 63 S HN 0.947 nan 8.310 nan 0.000 0.486 64 G N 0.600 109.378 108.800 -0.037 0.000 2.753 64 G HA2 0.652 4.612 3.960 -0.000 0.000 0.297 64 G HA3 0.652 4.612 3.960 -0.000 0.000 0.297 64 G C -1.119 173.811 174.900 0.050 0.000 1.430 64 G CA -0.424 44.667 45.100 -0.015 0.000 1.040 64 G HN 1.487 nan 8.290 nan 0.000 0.530 65 S N -0.543 115.216 115.700 0.099 0.000 2.596 65 S HA 0.984 5.453 4.470 -0.000 0.000 0.270 65 S C -0.152 174.505 174.600 0.095 0.000 1.155 65 S CA -0.371 57.872 58.200 0.072 0.000 0.827 65 S CB 1.917 65.119 63.200 0.003 0.000 1.130 65 S HN 2.557 nan 8.310 nan 0.000 0.467 66 G N -0.302 108.478 108.800 -0.034 0.000 2.326 66 G HA2 0.445 4.404 3.960 -0.000 0.000 0.413 66 G HA3 0.445 4.404 3.960 -0.000 0.000 0.413 66 G C -1.062 173.579 174.900 -0.432 0.000 1.444 66 G CA -0.110 44.803 45.100 -0.311 0.000 1.002 66 G HN 1.527 nan 8.290 nan 0.000 0.649 67 S N -0.970 114.290 115.700 -0.734 0.000 2.537 67 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 67 S C 1.017 175.364 174.600 -0.422 0.000 1.148 67 S CA 1.343 59.300 58.200 -0.404 0.000 0.868 67 S CB 1.050 64.156 63.200 -0.158 0.000 1.115 67 S HN 2.921 nan 8.310 nan 0.000 0.461 68 G N 3.092 111.850 108.800 -0.069 0.000 3.879 68 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.318 68 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.318 68 G C 0.899 175.837 174.900 0.065 0.000 1.344 68 G CA 1.208 46.274 45.100 -0.056 0.000 1.024 68 G HN 1.223 nan 8.290 nan 0.000 0.681 69 T N 1.246 115.763 114.554 -0.062 0.000 2.955 69 T HA 0.495 4.845 4.350 -0.000 0.000 0.251 69 T C 0.903 175.629 174.700 0.044 0.000 1.002 69 T CA 1.126 63.253 62.100 0.046 0.000 0.970 69 T CB 0.779 69.650 68.868 0.005 0.000 1.091 69 T HN 1.245 nan 8.240 nan 0.000 0.495 70 G N 0.700 109.326 108.800 -0.289 0.000 2.379 70 G HA2 0.644 4.604 3.960 -0.000 0.000 0.327 70 G HA3 0.644 4.604 3.960 -0.000 0.000 0.327 70 G C -1.380 173.133 174.900 -0.645 0.000 1.145 70 G CA -0.405 44.574 45.100 -0.202 0.000 0.905 70 G HN 0.216 nan 8.290 nan 0.000 0.466 71 F N -0.268 119.764 119.950 0.136 0.000 2.619 71 F HA 0.686 5.213 4.527 -0.000 0.000 0.308 71 F C 0.126 176.140 175.800 0.356 0.000 1.097 71 F CA -0.792 57.340 58.000 0.221 0.000 0.953 71 F CB 3.116 42.229 39.000 0.188 0.000 1.287 71 F HN 0.553 nan 8.300 nan 0.000 0.446 72 T N 2.555 117.412 114.554 0.505 0.000 2.956 72 T HA 0.658 5.008 4.350 -0.000 0.000 0.312 72 T C -2.244 172.407 174.700 -0.081 0.000 1.151 72 T CA -0.478 61.774 62.100 0.253 0.000 1.024 72 T CB 1.356 70.276 68.868 0.086 0.000 1.140 72 T HN 0.594 nan 8.240 nan 0.000 0.473 73 L N 3.884 124.780 121.223 -0.545 0.000 2.322 73 L HA 0.820 5.160 4.340 -0.000 0.000 0.281 73 L C -0.521 176.070 176.870 -0.464 0.000 1.014 73 L CA 0.148 54.486 54.840 -0.836 0.000 0.815 73 L CB 2.030 43.116 42.059 -1.622 0.000 1.247 73 L HN 0.748 nan 8.230 nan 0.000 0.421 74 T N 6.142 120.493 114.554 -0.337 0.000 2.848 74 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 74 T C -0.658 173.854 174.700 -0.313 0.000 0.995 74 T CA -0.070 61.867 62.100 -0.271 0.000 0.970 74 T CB 1.003 69.762 68.868 -0.182 0.000 0.976 74 T HN 0.383 nan 8.240 nan 0.000 0.441 75 I N 3.254 123.599 120.570 -0.375 0.000 2.411 75 I HA 0.378 4.548 4.170 -0.000 0.000 0.284 75 I C 0.416 176.320 176.117 -0.356 0.000 1.012 75 I CA -0.372 60.613 61.300 -0.525 0.000 1.119 75 I CB 1.698 39.282 38.000 -0.693 0.000 1.261 75 I HN 0.627 nan 8.210 nan 0.000 0.448 76 S N 3.529 119.048 115.700 -0.301 0.000 2.654 76 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 76 S C 0.208 174.697 174.600 -0.185 0.000 1.180 76 S CA -0.413 57.668 58.200 -0.198 0.000 1.021 76 S CB 1.366 64.480 63.200 -0.143 0.000 1.018 76 S HN 0.627 nan 8.310 nan 0.000 0.532 77 S N 0.725 116.347 115.700 -0.130 0.000 3.477 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.426 77 S C -0.116 174.416 174.600 -0.114 0.000 0.874 77 S CA 0.124 58.263 58.200 -0.101 0.000 1.341 77 S CB -1.772 61.380 63.200 -0.081 0.000 0.917 77 S HN 0.796 nan 8.310 nan 0.000 0.607 78 L N 2.520 123.677 121.223 -0.110 0.000 2.485 78 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 78 L C 0.571 177.406 176.870 -0.058 0.000 1.207 78 L CA 0.979 55.760 54.840 -0.100 0.000 0.855 78 L CB 0.441 42.452 42.059 -0.080 0.000 1.114 78 L HN 0.451 nan 8.230 nan 0.000 0.485 79 Q N 5.204 124.984 119.800 -0.033 0.000 2.394 79 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 79 Q C -1.822 174.187 176.000 0.015 0.000 1.089 79 Q CA -2.013 53.787 55.803 -0.005 0.000 0.812 79 Q CB 1.572 30.319 28.738 0.015 0.000 1.353 79 Q HN 0.334 nan 8.270 nan 0.000 0.438 80 P HA -0.235 nan 4.420 nan 0.000 0.216 80 P C 0.282 177.600 177.300 0.030 0.000 1.150 80 P CA 1.576 64.678 63.100 0.004 0.000 0.843 80 P CB 0.312 32.001 31.700 -0.019 0.000 0.787 81 E N -0.077 120.148 120.200 0.042 0.000 2.396 81 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 81 E C 0.921 177.590 176.600 0.116 0.000 1.023 81 E CA 0.776 57.215 56.400 0.065 0.000 0.857 81 E CB -0.779 28.961 29.700 0.067 0.000 0.775 81 E HN 0.312 nan 8.360 nan 0.000 0.525 82 D N 0.733 121.218 120.400 0.142 0.000 2.339 82 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 82 D C 0.319 176.769 176.300 0.250 0.000 1.050 82 D CA 0.059 54.209 54.000 0.251 0.000 0.856 82 D CB 0.133 41.068 40.800 0.224 0.000 0.922 82 D HN 0.238 nan 8.370 nan 0.000 0.518 83 I N 1.534 122.191 120.570 0.145 0.000 2.664 83 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 83 I C 0.672 176.853 176.117 0.108 0.000 1.154 83 I CA 0.355 61.729 61.300 0.124 0.000 1.402 83 I CB 0.213 38.248 38.000 0.059 0.000 1.395 83 I HN -0.033 nan 8.210 nan 0.000 0.545 84 A N 4.662 127.556 122.820 0.123 0.000 2.375 84 A HA 0.582 4.902 4.320 -0.000 0.000 0.299 84 A C -0.697 176.872 177.584 -0.024 0.000 1.044 84 A CA -0.525 51.502 52.037 -0.016 0.000 0.585 84 A CB 1.264 20.151 19.000 -0.188 0.000 1.438 84 A HN 0.428 nan 8.150 nan 0.000 0.574 85 T N -0.227 114.242 114.554 -0.141 0.000 2.824 85 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 85 T C -1.768 172.813 174.700 -0.198 0.000 0.993 85 T CA -0.145 61.917 62.100 -0.062 0.000 0.967 85 T CB 0.370 69.230 68.868 -0.013 0.000 0.960 85 T HN 0.551 nan 8.240 nan 0.000 0.441 86 Y N 3.745 124.069 120.300 0.040 0.000 2.328 86 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 86 Y C -0.490 175.507 175.900 0.163 0.000 0.966 86 Y CA -0.957 57.266 58.100 0.205 0.000 1.136 86 Y CB 1.102 39.704 38.460 0.237 0.000 1.170 86 Y HN 0.594 nan 8.280 nan 0.000 0.470 87 Y N 1.951 122.527 120.300 0.459 0.000 2.387 87 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 87 Y C 0.172 176.301 175.900 0.382 0.000 1.067 87 Y CA -1.264 57.062 58.100 0.376 0.000 1.114 87 Y CB 1.326 39.933 38.460 0.246 0.000 1.208 87 Y HN 0.679 nan 8.280 nan 0.000 0.458 88 c N 1.788 120.524 118.600 0.227 0.000 2.329 88 c HA 0.841 5.411 4.570 -0.000 0.000 0.329 88 c C -0.652 173.385 174.090 -0.090 0.000 1.275 88 c CA -0.743 55.390 56.329 -0.327 0.000 1.726 88 c CB 0.026 41.987 42.510 -0.916 0.000 2.291 88 c HN 0.920 nan 8.230 nan 0.000 0.514 89 Q N 2.389 122.105 119.800 -0.140 0.000 2.397 89 Q HA 0.684 5.024 4.340 -0.000 0.000 0.275 89 Q C -0.995 174.818 176.000 -0.313 0.000 1.090 89 Q CA -0.314 55.355 55.803 -0.224 0.000 0.809 89 Q CB 1.504 30.049 28.738 -0.322 0.000 1.362 89 Q HN 0.841 nan 8.270 nan 0.000 0.431 90 Q N 0.427 120.035 119.800 -0.321 0.000 2.245 90 Q HA 0.704 5.044 4.340 -0.000 0.000 0.256 90 Q C -0.106 175.741 176.000 -0.255 0.000 0.942 90 Q CA -0.457 55.195 55.803 -0.253 0.000 0.896 90 Q CB 1.690 30.318 28.738 -0.183 0.000 1.272 90 Q HN 0.856 nan 8.270 nan 0.000 0.442 91 G N 1.201 109.889 108.800 -0.186 0.000 4.144 91 G HA2 0.014 3.974 3.960 -0.000 0.000 0.297 91 G HA3 0.014 3.974 3.960 -0.000 0.000 0.297 91 G C 0.155 175.000 174.900 -0.092 0.000 1.090 91 G CA -0.168 44.722 45.100 -0.350 0.000 0.870 91 G HN 0.588 nan 8.290 nan 0.000 0.532 92 Q N -0.186 119.635 119.800 0.036 0.000 2.263 92 Q HA 0.107 4.447 4.340 -0.000 0.000 0.196 92 Q C -0.002 175.962 176.000 -0.060 0.000 0.965 92 Q CA 0.936 56.727 55.803 -0.021 0.000 0.851 92 Q CB 0.562 29.426 28.738 0.209 0.000 0.948 92 Q HN 0.255 nan 8.270 nan 0.000 0.516 93 T N 0.913 115.480 114.554 0.022 0.000 2.841 93 T HA 0.375 4.725 4.350 -0.000 0.000 0.283 93 T C -1.383 173.295 174.700 -0.038 0.000 1.000 93 T CA -0.465 61.613 62.100 -0.037 0.000 0.977 93 T CB 0.436 69.310 68.868 0.011 0.000 0.979 93 T HN 0.004 nan 8.240 nan 0.000 0.446 94 Y N 4.980 125.190 120.300 -0.150 0.000 2.425 94 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 94 Y C -1.348 174.463 175.900 -0.149 0.000 1.157 94 Y CA -2.148 55.777 58.100 -0.291 0.000 1.372 94 Y CB 0.096 38.378 38.460 -0.297 0.000 1.253 94 Y HN 0.398 nan 8.280 nan 0.000 0.536 95 P HA 0.153 nan 4.420 nan 0.000 0.282 95 P C -1.163 176.158 177.300 0.035 0.000 1.249 95 P CA -0.357 62.738 63.100 -0.007 0.000 0.806 95 P CB 0.830 32.519 31.700 -0.018 0.000 0.984 96 Y N 0.735 121.052 120.300 0.028 0.000 2.397 96 Y HA 0.275 4.825 4.550 -0.000 0.000 0.335 96 Y C 1.281 177.057 175.900 -0.206 0.000 1.213 96 Y CA -0.039 57.980 58.100 -0.134 0.000 1.391 96 Y CB 0.837 39.178 38.460 -0.199 0.000 1.293 96 Y HN 0.354 nan 8.280 nan 0.000 0.557 97 T N 0.334 114.814 114.554 -0.123 0.000 2.971 97 T HA 0.568 4.918 4.350 -0.000 0.000 0.304 97 T C -0.907 173.659 174.700 -0.223 0.000 1.038 97 T CA -0.934 61.097 62.100 -0.115 0.000 1.007 97 T CB 0.821 69.688 68.868 -0.001 0.000 1.055 97 T HN 0.332 nan 8.240 nan 0.000 0.451 98 F N 0.797 120.755 119.950 0.013 0.000 2.403 98 F HA 0.768 5.295 4.527 -0.000 0.000 0.326 98 F C 1.469 177.306 175.800 0.062 0.000 1.099 98 F CA -0.733 57.279 58.000 0.021 0.000 1.036 98 F CB 0.700 39.708 39.000 0.015 0.000 1.336 98 F HN 0.914 nan 8.300 nan 0.000 0.497 99 G N -0.623 108.377 108.800 0.333 0.000 2.531 99 G HA2 0.414 4.374 3.960 -0.000 0.000 0.281 99 G HA3 0.414 4.374 3.960 -0.000 0.000 0.281 99 G C 0.826 175.885 174.900 0.265 0.000 1.382 99 G CA -0.340 44.893 45.100 0.222 0.000 1.045 99 G HN 0.847 nan 8.290 nan 0.000 0.533 100 G N -1.749 107.144 108.800 0.155 0.000 2.683 100 G HA2 0.476 4.436 3.960 -0.000 0.000 0.213 100 G HA3 0.476 4.436 3.960 -0.000 0.000 0.213 100 G C 0.948 175.818 174.900 -0.051 0.000 1.142 100 G CA 0.980 46.145 45.100 0.109 0.000 0.793 100 G HN 1.977 nan 8.290 nan 0.000 0.534 101 G N -1.681 107.012 108.800 -0.179 0.000 2.690 101 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 101 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 101 G C -0.414 174.373 174.900 -0.187 0.000 1.277 101 G CA -0.051 44.699 45.100 -0.583 0.000 0.799 101 G HN 0.990 nan 8.290 nan 0.000 0.613 102 T N 0.594 115.099 114.554 -0.083 0.000 2.879 102 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 102 T C -0.126 174.637 174.700 0.105 0.000 0.993 102 T CA -0.318 61.815 62.100 0.053 0.000 0.975 102 T CB 1.277 70.219 68.868 0.124 0.000 0.981 102 T HN 0.841 nan 8.240 nan 0.000 0.439 103 K N 4.536 124.984 120.400 0.079 0.000 2.174 103 K HA 0.538 4.858 4.320 -0.000 0.000 0.275 103 K C -1.193 175.492 176.600 0.141 0.000 1.015 103 K CA -0.617 55.734 56.287 0.107 0.000 0.933 103 K CB 1.235 33.778 32.500 0.073 0.000 1.025 103 K HN 0.624 nan 8.250 nan 0.000 0.463 104 L N 2.196 123.528 121.223 0.181 0.000 2.381 104 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 104 L C -1.175 175.784 176.870 0.149 0.000 0.997 104 L CA -0.227 54.711 54.840 0.163 0.000 0.818 104 L CB 1.881 44.067 42.059 0.213 0.000 1.310 104 L HN 0.816 nan 8.230 nan 0.000 0.416 105 E N 4.408 124.688 120.200 0.134 0.000 2.241 105 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 105 E C -1.527 175.151 176.600 0.129 0.000 0.882 105 E CA -0.847 55.648 56.400 0.159 0.000 0.769 105 E CB 1.867 31.698 29.700 0.218 0.000 1.185 105 E HN 0.669 nan 8.360 nan 0.000 0.415 106 I N 4.489 125.116 120.570 0.095 0.000 2.337 106 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 106 I C -0.274 175.867 176.117 0.041 0.000 1.046 106 I CA -0.106 61.222 61.300 0.045 0.000 1.324 106 I CB 0.450 38.453 38.000 0.006 0.000 1.409 106 I HN 0.474 nan 8.210 nan 0.000 0.494 107 K N 8.638 129.067 120.400 0.048 0.000 2.339 107 K HA 0.360 4.680 4.320 -0.000 0.000 0.286 107 K C -0.413 176.059 176.600 -0.214 0.000 1.050 107 K CA -0.380 55.925 56.287 0.031 0.000 0.956 107 K CB 0.515 33.096 32.500 0.134 0.000 0.990 107 K HN 0.828 nan 8.250 nan 0.000 0.475 108 R N 2.263 122.359 120.500 -0.673 0.000 2.950 108 R HA 0.613 4.953 4.340 -0.000 0.000 0.253 108 R C -0.987 174.969 176.300 -0.574 0.000 1.168 108 R CA -1.038 54.729 56.100 -0.554 0.000 1.014 108 R CB 0.703 30.701 30.300 -0.503 0.000 1.228 108 R HN 0.459 nan 8.270 nan 0.000 0.487 109 A N 1.321 123.993 122.820 -0.246 0.000 2.540 109 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 109 A C -0.402 177.223 177.584 0.068 0.000 1.061 109 A CA 0.019 52.021 52.037 -0.057 0.000 0.758 109 A CB -0.297 18.693 19.000 -0.017 0.000 0.991 109 A HN 0.672 nan 8.150 nan 0.000 0.502 110 D N 0.512 121.059 120.400 0.244 0.000 2.478 110 D HA 0.374 5.014 4.640 -0.000 0.000 0.234 110 D C 0.296 176.781 176.300 0.308 0.000 1.154 110 D CA 1.767 56.005 54.000 0.397 0.000 0.874 110 D CB 0.757 41.706 40.800 0.248 0.000 1.198 110 D HN 0.800 nan 8.370 nan 0.000 0.455 111 A N 0.701 123.763 122.820 0.405 0.000 2.515 111 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 111 A C -0.822 176.974 177.584 0.353 0.000 1.059 111 A CA -0.609 51.617 52.037 0.315 0.000 0.698 111 A CB 1.705 20.874 19.000 0.283 0.000 1.289 111 A HN 0.525 nan 8.150 nan 0.000 0.404 112 A N 2.627 125.595 122.820 0.247 0.000 2.310 112 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 112 A C -2.517 175.167 177.584 0.167 0.000 1.147 112 A CA -1.634 50.528 52.037 0.207 0.000 0.818 112 A CB 0.032 19.117 19.000 0.141 0.000 1.096 112 A HN 0.556 nan 8.150 nan 0.000 0.495 113 P HA 0.160 nan 4.420 nan 0.000 0.282 113 P C -0.055 177.303 177.300 0.098 0.000 1.274 113 P CA 0.105 63.278 63.100 0.122 0.000 0.770 113 P CB 0.656 32.228 31.700 -0.212 0.000 0.867 114 T N 1.026 115.662 114.554 0.138 0.000 2.743 114 T HA 0.237 4.587 4.350 -0.000 0.000 0.290 114 T C 0.408 175.176 174.700 0.114 0.000 0.908 114 T CA -0.453 61.708 62.100 0.102 0.000 1.092 114 T CB -0.554 68.369 68.868 0.093 0.000 0.882 114 T HN 0.096 nan 8.240 nan 0.000 0.531 115 V N 3.947 123.907 119.914 0.078 0.000 2.732 115 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 115 V C 0.482 176.643 176.094 0.113 0.000 1.060 115 V CA -0.537 61.811 62.300 0.080 0.000 1.038 115 V CB 1.373 33.202 31.823 0.009 0.000 1.003 115 V HN 1.068 nan 8.190 nan 0.000 0.481 116 S N 4.024 119.835 115.700 0.185 0.000 2.614 116 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 116 S C -0.687 174.029 174.600 0.194 0.000 1.161 116 S CA -0.361 57.962 58.200 0.204 0.000 0.969 116 S CB 1.601 65.088 63.200 0.478 0.000 1.059 116 S HN 0.654 nan 8.310 nan 0.000 0.482 117 I N 2.713 123.258 120.570 -0.042 0.000 2.607 117 I HA 0.720 4.890 4.170 -0.000 0.000 0.305 117 I C -1.777 174.148 176.117 -0.320 0.000 0.995 117 I CA -1.017 60.309 61.300 0.043 0.000 1.148 117 I CB 0.996 39.105 38.000 0.183 0.000 1.323 117 I HN 0.596 nan 8.210 nan 0.000 0.461 118 F N 6.703 126.662 119.950 0.015 0.000 2.607 118 F HA 0.441 4.968 4.527 -0.000 0.000 0.322 118 F C -2.225 173.411 175.800 -0.274 0.000 1.176 118 F CA -1.623 56.289 58.000 -0.147 0.000 0.977 118 F CB 1.632 40.600 39.000 -0.053 0.000 1.242 118 F HN 0.265 nan 8.300 nan 0.000 0.465 119 P HA 0.182 nan 4.420 nan 0.000 0.273 119 P C -2.727 174.467 177.300 -0.176 0.000 1.250 119 P CA -1.393 61.414 63.100 -0.489 0.000 0.793 119 P CB 0.061 31.301 31.700 -0.768 0.000 1.011 120 P HA 0.053 nan 4.420 nan 0.000 0.271 120 P C 0.161 177.387 177.300 -0.123 0.000 1.220 120 P CA 0.183 63.143 63.100 -0.234 0.000 0.768 120 P CB 0.092 31.514 31.700 -0.462 0.000 0.848 121 S N 1.460 117.107 115.700 -0.090 0.000 2.576 121 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 121 S C 1.252 175.831 174.600 -0.036 0.000 1.339 121 S CA -0.137 58.035 58.200 -0.047 0.000 1.039 121 S CB 0.265 63.442 63.200 -0.039 0.000 0.902 121 S HN 0.379 nan 8.310 nan 0.000 0.516 122 S N 2.361 118.055 115.700 -0.010 0.000 2.372 122 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 122 S C 1.583 176.180 174.600 -0.005 0.000 1.044 122 S CA 1.842 60.044 58.200 0.003 0.000 1.050 122 S CB -0.779 62.428 63.200 0.012 0.000 0.901 122 S HN 0.904 nan 8.310 nan 0.000 0.447 123 E N 1.105 121.298 120.200 -0.012 0.000 2.204 123 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 123 E C 2.286 178.872 176.600 -0.023 0.000 0.990 123 E CA 1.093 57.484 56.400 -0.014 0.000 0.821 123 E CB -0.190 29.500 29.700 -0.016 0.000 0.750 123 E HN 0.709 nan 8.360 nan 0.000 0.477 124 Q N 1.095 120.872 119.800 -0.037 0.000 2.049 124 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 124 Q C 2.255 178.228 176.000 -0.045 0.000 0.971 124 Q CA 0.793 56.565 55.803 -0.051 0.000 0.833 124 Q CB -0.014 28.675 28.738 -0.080 0.000 0.896 124 Q HN 0.275 nan 8.270 nan 0.000 0.434 125 L N 0.584 121.782 121.223 -0.041 0.000 2.079 125 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 125 L C 2.382 179.252 176.870 0.001 0.000 1.081 125 L CA 1.582 56.413 54.840 -0.016 0.000 0.752 125 L CB -0.641 41.430 42.059 0.020 0.000 0.896 125 L HN 0.328 nan 8.230 nan 0.000 0.433 126 T N -0.971 113.583 114.554 -0.001 0.000 2.897 126 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 126 T C 1.782 176.480 174.700 -0.002 0.000 1.084 126 T CA 1.511 63.613 62.100 0.003 0.000 1.123 126 T CB -0.201 68.667 68.868 0.001 0.000 0.865 126 T HN 0.530 nan 8.240 nan 0.000 0.496 127 S N -0.236 115.457 115.700 -0.010 0.000 2.597 127 S HA 0.439 4.909 4.470 -0.000 0.000 0.224 127 S C 1.707 176.300 174.600 -0.011 0.000 0.955 127 S CA 0.425 58.617 58.200 -0.013 0.000 0.933 127 S CB 0.026 63.214 63.200 -0.020 0.000 0.788 127 S HN 0.618 nan 8.310 nan 0.000 0.488 128 G N -0.149 108.648 108.800 -0.005 0.000 2.176 128 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.253 128 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.253 128 G C 0.449 175.344 174.900 -0.009 0.000 0.979 128 G CA -0.109 44.991 45.100 0.000 0.000 0.641 128 G HN 1.139 nan 8.290 nan 0.000 0.530 129 G N -1.023 107.758 108.800 -0.031 0.000 2.705 129 G HA2 0.921 4.881 3.960 -0.000 0.000 0.299 129 G HA3 0.921 4.881 3.960 -0.000 0.000 0.299 129 G C -0.342 174.491 174.900 -0.112 0.000 1.315 129 G CA 0.020 45.085 45.100 -0.059 0.000 1.045 129 G HN 1.775 nan 8.290 nan 0.000 0.517 130 A N -0.497 122.218 122.820 -0.176 0.000 2.512 130 A HA 0.617 4.937 4.320 -0.000 0.000 0.290 130 A C -0.681 176.697 177.584 -0.342 0.000 1.041 130 A CA -0.345 51.485 52.037 -0.345 0.000 0.911 130 A CB 0.995 19.672 19.000 -0.539 0.000 1.407 130 A HN 0.800 nan 8.150 nan 0.000 0.398 131 S N 1.351 116.866 115.700 -0.308 0.000 2.566 131 S HA 0.509 4.979 4.470 -0.000 0.000 0.324 131 S C -0.209 174.232 174.600 -0.265 0.000 1.081 131 S CA -0.385 57.654 58.200 -0.269 0.000 1.105 131 S CB 1.155 64.242 63.200 -0.189 0.000 0.981 131 S HN 0.716 nan 8.310 nan 0.000 0.464 132 V N 4.842 124.568 119.914 -0.313 0.000 2.432 132 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 132 V C 0.065 176.104 176.094 -0.092 0.000 1.043 132 V CA -0.430 61.770 62.300 -0.165 0.000 0.925 132 V CB 1.286 33.010 31.823 -0.165 0.000 0.985 132 V HN 0.594 nan 8.190 nan 0.000 0.466 133 V N 4.377 124.330 119.914 0.064 0.000 2.581 133 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 133 V C -0.180 176.020 176.094 0.177 0.000 1.041 133 V CA -0.502 61.821 62.300 0.038 0.000 0.907 133 V CB 1.900 33.598 31.823 -0.208 0.000 0.994 133 V HN 0.994 nan 8.190 nan 0.000 0.442 134 c N 5.624 124.285 118.600 0.103 0.000 2.396 134 c HA 0.759 5.329 4.570 -0.000 0.000 0.321 134 c C -0.882 173.127 174.090 -0.135 0.000 1.233 134 c CA -0.664 55.692 56.329 0.045 0.000 1.440 134 c CB 0.040 42.516 42.510 -0.058 0.000 2.110 134 c HN 0.684 nan 8.230 nan 0.000 0.473 135 F N 5.218 125.269 119.950 0.168 0.000 2.443 135 F HA 0.741 5.268 4.527 -0.000 0.000 0.335 135 F C -0.091 175.762 175.800 0.088 0.000 1.104 135 F CA -0.842 57.230 58.000 0.120 0.000 1.013 135 F CB 1.602 40.697 39.000 0.157 0.000 1.136 135 F HN 0.291 nan 8.300 nan 0.000 0.470 136 L N 4.597 126.007 121.223 0.312 0.000 2.492 136 L HA 0.397 4.737 4.340 -0.000 0.000 0.258 136 L C -0.728 176.395 176.870 0.420 0.000 1.028 136 L CA -0.297 54.691 54.840 0.247 0.000 0.900 136 L CB 0.623 42.740 42.059 0.096 0.000 1.191 136 L HN 0.456 nan 8.230 nan 0.000 0.459 137 N N 1.321 120.216 118.700 0.325 0.000 2.443 137 N HA 0.379 5.119 4.740 -0.000 0.000 0.293 137 N C -0.345 175.300 175.510 0.224 0.000 1.159 137 N CA -0.919 52.273 53.050 0.237 0.000 0.904 137 N CB 1.119 39.664 38.487 0.096 0.000 1.214 137 N HN 0.378 nan 8.380 nan 0.000 0.513 138 N N -0.196 118.530 118.700 0.043 0.000 2.607 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.285 138 N C -1.444 174.151 175.510 0.142 0.000 1.151 138 N CA 0.706 53.763 53.050 0.013 0.000 0.749 138 N CB -1.375 37.132 38.487 0.034 0.000 0.923 138 N HN 0.445 nan 8.380 nan 0.000 0.552 139 F N -1.110 118.911 119.950 0.119 0.000 2.613 139 F HA 0.814 5.341 4.527 -0.000 0.000 0.314 139 F C -0.886 175.079 175.800 0.275 0.000 1.075 139 F CA -1.557 56.510 58.000 0.111 0.000 0.945 139 F CB 1.416 40.357 39.000 -0.098 0.000 1.310 139 F HN 0.060 nan 8.300 nan 0.000 0.467 140 Y N 3.077 123.663 120.300 0.476 0.000 2.482 140 Y HA 0.604 5.154 4.550 -0.000 0.000 0.334 140 Y C -2.978 173.254 175.900 0.554 0.000 1.091 140 Y CA -2.299 56.080 58.100 0.465 0.000 1.027 140 Y CB 2.622 41.248 38.460 0.277 0.000 1.306 140 Y HN 0.566 nan 8.280 nan 0.000 0.446 141 P HA 0.073 nan 4.420 nan 0.000 0.282 141 P C -0.670 176.699 177.300 0.114 0.000 1.286 141 P CA -0.100 62.689 63.100 -0.519 0.000 0.777 141 P CB 0.804 32.234 31.700 -0.451 0.000 1.184 142 K N -0.739 119.557 120.400 -0.174 0.000 2.546 142 K HA 0.138 4.458 4.320 -0.000 0.000 0.198 142 K C -0.770 175.868 176.600 0.063 0.000 1.028 142 K CA 0.089 56.266 56.287 -0.184 0.000 1.150 142 K CB -0.624 31.192 32.500 -1.142 0.000 0.876 142 K HN 0.179 nan 8.250 nan 0.000 0.508 143 D N 1.657 122.136 120.400 0.132 0.000 2.280 143 D HA 0.417 5.057 4.640 -0.000 0.000 0.243 143 D C -1.195 175.213 176.300 0.181 0.000 1.129 143 D CA -0.132 53.928 54.000 0.100 0.000 0.848 143 D CB 1.170 41.987 40.800 0.029 0.000 1.107 143 D HN 0.236 nan 8.370 nan 0.000 0.471 144 I N 2.185 122.807 120.570 0.086 0.000 2.753 144 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 144 I C -1.877 174.261 176.117 0.034 0.000 1.425 144 I CA -0.550 60.734 61.300 -0.026 0.000 1.039 144 I CB 1.630 39.413 38.000 -0.362 0.000 1.349 144 I HN 0.189 nan 8.210 nan 0.000 0.430 145 N N 5.860 124.555 118.700 -0.008 0.000 2.314 145 N HA 0.609 5.349 4.740 -0.000 0.000 0.294 145 N C -1.462 174.018 175.510 -0.050 0.000 1.029 145 N CA -0.397 52.657 53.050 0.007 0.000 0.845 145 N CB 2.830 41.320 38.487 0.004 0.000 1.321 145 N HN 0.229 nan 8.380 nan 0.000 0.481 146 V N 2.340 122.224 119.914 -0.050 0.000 2.448 146 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 146 V C -0.013 175.994 176.094 -0.145 0.000 1.025 146 V CA -0.657 61.548 62.300 -0.158 0.000 0.859 146 V CB 1.785 33.477 31.823 -0.219 0.000 0.988 146 V HN 0.420 nan 8.190 nan 0.000 0.431 147 K N 3.336 123.619 120.400 -0.194 0.000 2.259 147 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 147 K C -1.587 174.910 176.600 -0.173 0.000 0.936 147 K CA -0.568 55.661 56.287 -0.096 0.000 0.810 147 K CB 2.599 35.076 32.500 -0.039 0.000 1.143 147 K HN 0.578 nan 8.250 nan 0.000 0.427 148 W N 1.927 123.230 121.300 0.006 0.000 2.391 148 W HA 0.337 4.997 4.660 -0.000 0.000 0.311 148 W C -0.005 176.510 176.519 -0.006 0.000 1.087 148 W CA -0.554 56.798 57.345 0.012 0.000 1.209 148 W CB 1.310 30.785 29.460 0.025 0.000 1.273 148 W HN 0.210 nan 8.180 nan 0.000 0.482 149 K N 4.081 124.619 120.400 0.230 0.000 2.464 149 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 149 K C -0.606 176.010 176.600 0.028 0.000 1.000 149 K CA -0.429 55.910 56.287 0.086 0.000 0.951 149 K CB 0.729 33.238 32.500 0.016 0.000 1.183 149 K HN 0.406 nan 8.250 nan 0.000 0.445 150 I N 4.787 125.325 120.570 -0.053 0.000 2.311 150 I HA -0.059 4.111 4.170 -0.000 0.000 0.297 150 I C 0.328 176.243 176.117 -0.335 0.000 1.131 150 I CA 0.431 61.563 61.300 -0.281 0.000 1.289 150 I CB -0.064 37.714 38.000 -0.371 0.000 1.446 150 I HN 0.842 nan 8.210 nan 0.000 0.524 151 D N 4.616 124.815 120.400 -0.335 0.000 4.744 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.141 151 D C 1.284 177.503 176.300 -0.135 0.000 0.668 151 D CA 1.775 55.638 54.000 -0.228 0.000 1.194 151 D CB -0.968 39.718 40.800 -0.190 0.000 0.713 151 D HN 0.610 nan 8.370 nan 0.000 0.567 152 G N -0.218 108.519 108.800 -0.105 0.000 2.759 152 G HA2 0.316 4.276 3.960 -0.000 0.000 0.208 152 G HA3 0.316 4.276 3.960 -0.000 0.000 0.208 152 G C 0.272 175.139 174.900 -0.055 0.000 1.076 152 G CA 0.849 45.910 45.100 -0.066 0.000 0.789 152 G HN 0.366 nan 8.290 nan 0.000 0.546 153 S N 0.564 116.222 115.700 -0.070 0.000 2.592 153 S HA 0.318 4.788 4.470 -0.000 0.000 0.271 153 S C -0.176 174.405 174.600 -0.032 0.000 1.326 153 S CA -0.336 57.833 58.200 -0.051 0.000 1.024 153 S CB 2.021 65.183 63.200 -0.063 0.000 0.921 153 S HN 0.398 nan 8.310 nan 0.000 0.527 154 E N 1.226 121.423 120.200 -0.004 0.000 2.301 154 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 154 E C -0.259 176.366 176.600 0.042 0.000 1.030 154 E CA -0.460 55.960 56.400 0.032 0.000 0.852 154 E CB 0.649 30.367 29.700 0.030 0.000 1.060 154 E HN 0.300 nan 8.360 nan 0.000 0.401 155 R N 2.313 122.870 120.500 0.094 0.000 2.628 155 R HA 0.193 4.533 4.340 -0.000 0.000 0.288 155 R C -0.304 176.067 176.300 0.119 0.000 0.980 155 R CA -0.142 56.005 56.100 0.078 0.000 0.891 155 R CB 1.310 31.643 30.300 0.055 0.000 1.188 155 R HN 0.711 nan 8.270 nan 0.000 0.450 156 Q N 0.789 120.635 119.800 0.076 0.000 2.179 156 Q HA 0.123 4.463 4.340 -0.000 0.000 0.244 156 Q C 0.145 176.173 176.000 0.046 0.000 0.808 156 Q CA -0.310 55.544 55.803 0.086 0.000 0.955 156 Q CB 0.931 29.714 28.738 0.076 0.000 1.141 156 Q HN 0.376 nan 8.270 nan 0.000 0.485 157 N N 1.239 119.951 118.700 0.020 0.000 2.458 157 N HA 0.137 4.877 4.740 -0.000 0.000 0.270 157 N C 0.561 176.052 175.510 -0.031 0.000 1.102 157 N CA 1.392 54.444 53.050 0.003 0.000 0.967 157 N CB 0.957 39.448 38.487 0.006 0.000 1.078 157 N HN 0.400 nan 8.380 nan 0.000 0.471 158 G N 2.133 110.913 108.800 -0.034 0.000 2.137 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.237 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.237 158 G C -0.419 174.415 174.900 -0.110 0.000 1.002 158 G CA 0.193 45.251 45.100 -0.070 0.000 0.702 158 G HN 0.515 nan 8.290 nan 0.000 0.515 159 V N 1.332 121.210 119.914 -0.059 0.000 2.370 159 V HA 0.693 4.813 4.120 -0.000 0.000 0.283 159 V C 0.487 176.595 176.094 0.022 0.000 1.023 159 V CA -0.632 61.646 62.300 -0.037 0.000 0.857 159 V CB 1.720 33.594 31.823 0.085 0.000 0.985 159 V HN 0.302 nan 8.190 nan 0.000 0.443 160 L N 5.494 126.721 121.223 0.007 0.000 2.362 160 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 160 L C -0.406 176.453 176.870 -0.018 0.000 0.998 160 L CA -0.502 54.343 54.840 0.010 0.000 0.820 160 L CB 2.097 44.148 42.059 -0.013 0.000 1.270 160 L HN 0.613 nan 8.230 nan 0.000 0.415 161 N N 1.239 119.903 118.700 -0.060 0.000 2.457 161 N HA 0.590 5.330 4.740 -0.000 0.000 0.290 161 N C -1.080 174.204 175.510 -0.377 0.000 1.232 161 N CA -0.532 52.340 53.050 -0.297 0.000 0.852 161 N CB 2.298 40.481 38.487 -0.508 0.000 1.313 161 N HN 0.425 nan 8.380 nan 0.000 0.522 162 S N -0.306 114.998 115.700 -0.659 0.000 2.548 162 S HA 0.504 4.974 4.470 -0.000 0.000 0.278 162 S C -2.090 172.273 174.600 -0.394 0.000 1.150 162 S CA -0.745 57.271 58.200 -0.307 0.000 0.907 162 S CB 0.693 63.848 63.200 -0.076 0.000 1.108 162 S HN 0.447 nan 8.310 nan 0.000 0.459 163 W N 3.167 124.529 121.300 0.102 0.000 2.736 163 W HA 0.416 5.076 4.660 -0.000 0.000 0.335 163 W C 0.338 176.919 176.519 0.104 0.000 1.059 163 W CA -0.774 56.641 57.345 0.117 0.000 1.226 163 W CB 1.836 31.361 29.460 0.109 0.000 1.416 163 W HN 0.788 nan 8.180 nan 0.000 0.505 164 T N -1.282 113.453 114.554 0.302 0.000 2.927 164 T HA 0.249 4.599 4.350 -0.000 0.000 0.281 164 T C -0.051 174.789 174.700 0.233 0.000 0.998 164 T CA -0.650 61.569 62.100 0.198 0.000 1.019 164 T CB 1.816 70.747 68.868 0.106 0.000 1.061 164 T HN 0.131 nan 8.240 nan 0.000 0.518 165 D N 0.752 121.244 120.400 0.154 0.000 2.360 165 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 165 D C 0.364 176.674 176.300 0.016 0.000 1.184 165 D CA -0.179 53.908 54.000 0.144 0.000 0.930 165 D CB 0.527 41.381 40.800 0.090 0.000 1.161 165 D HN 0.690 nan 8.370 nan 0.000 0.447 166 Q N 0.982 120.726 119.800 -0.093 0.000 2.263 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.289 166 Q C -0.688 175.151 176.000 -0.268 0.000 1.061 166 Q CA 0.083 55.580 55.803 -0.511 0.000 0.927 166 Q CB 0.294 28.759 28.738 -0.455 0.000 1.154 166 Q HN 0.277 nan 8.270 nan 0.000 0.378 167 D N 1.942 122.167 120.400 -0.291 0.000 2.426 167 D HA -0.067 4.573 4.640 -0.000 0.000 0.261 167 D C 0.902 177.131 176.300 -0.118 0.000 1.245 167 D CA 0.561 54.465 54.000 -0.160 0.000 0.917 167 D CB 0.656 41.366 40.800 -0.149 0.000 1.123 167 D HN 0.608 nan 8.370 nan 0.000 0.508 168 S N 3.152 118.810 115.700 -0.070 0.000 2.537 168 S HA -0.131 4.339 4.470 -0.000 0.000 0.240 168 S C 1.375 175.953 174.600 -0.038 0.000 0.981 168 S CA 0.618 58.793 58.200 -0.041 0.000 0.948 168 S CB 0.070 63.261 63.200 -0.015 0.000 0.759 168 S HN 0.488 nan 8.310 nan 0.000 0.531 169 K N 0.919 121.290 120.400 -0.049 0.000 2.244 169 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 169 K C 1.016 177.587 176.600 -0.049 0.000 1.052 169 K CA 1.144 57.407 56.287 -0.041 0.000 0.980 169 K CB 0.198 32.677 32.500 -0.036 0.000 0.838 169 K HN 0.659 nan 8.250 nan 0.000 0.481 170 D N -1.068 119.292 120.400 -0.067 0.000 2.562 170 D HA 0.012 4.652 4.640 -0.000 0.000 0.246 170 D C -0.533 175.707 176.300 -0.100 0.000 1.347 170 D CA 0.111 54.069 54.000 -0.070 0.000 0.800 170 D CB 0.641 41.408 40.800 -0.055 0.000 1.111 170 D HN -0.077 nan 8.370 nan 0.000 0.508 171 S N -0.099 115.527 115.700 -0.123 0.000 3.473 171 S HA -0.216 4.254 4.470 -0.000 0.000 0.339 171 S C 0.746 175.215 174.600 -0.217 0.000 1.148 171 S CA 1.423 59.523 58.200 -0.167 0.000 0.969 171 S CB -2.820 60.291 63.200 -0.149 0.000 0.936 171 S HN 0.816 nan 8.310 nan 0.000 0.530 172 T N -1.846 112.574 114.554 -0.223 0.000 2.893 172 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 172 T C -0.344 174.053 174.700 -0.504 0.000 0.991 172 T CA -0.699 61.271 62.100 -0.218 0.000 0.950 172 T CB 0.832 69.639 68.868 -0.101 0.000 1.223 172 T HN 0.180 nan 8.240 nan 0.000 0.585 173 Y N -0.916 119.187 120.300 -0.329 0.000 2.524 173 Y HA 0.672 5.222 4.550 -0.000 0.000 0.344 173 Y C 0.347 175.728 175.900 -0.865 0.000 1.012 173 Y CA -0.802 56.996 58.100 -0.503 0.000 1.068 173 Y CB 2.732 40.881 38.460 -0.518 0.000 1.249 173 Y HN 0.755 nan 8.280 nan 0.000 0.468 174 S N 2.918 118.467 115.700 -0.252 0.000 2.599 174 S HA 0.771 5.241 4.470 -0.000 0.000 0.287 174 S C -1.344 173.342 174.600 0.143 0.000 1.105 174 S CA -0.870 57.275 58.200 -0.092 0.000 0.899 174 S CB 1.878 65.077 63.200 -0.001 0.000 1.100 174 S HN 0.660 nan 8.310 nan 0.000 0.482 175 M N 2.229 121.977 119.600 0.246 0.000 2.421 175 M HA 0.594 5.074 4.480 -0.000 0.000 0.287 175 M C -1.614 174.706 176.300 0.033 0.000 1.183 175 M CA -0.358 54.957 55.300 0.024 0.000 0.916 175 M CB 1.962 34.527 32.600 -0.058 0.000 1.701 175 M HN 0.689 nan 8.290 nan 0.000 0.470 176 S N 2.190 117.824 115.700 -0.110 0.000 2.513 176 S HA 0.797 5.267 4.470 -0.000 0.000 0.299 176 S C -1.099 173.398 174.600 -0.170 0.000 1.087 176 S CA -0.614 57.536 58.200 -0.082 0.000 1.012 176 S CB 2.033 65.215 63.200 -0.029 0.000 1.044 176 S HN 0.750 nan 8.310 nan 0.000 0.485 177 S N 1.459 117.105 115.700 -0.090 0.000 2.594 177 S HA 0.689 5.159 4.470 -0.000 0.000 0.296 177 S C -1.148 173.574 174.600 0.204 0.000 1.124 177 S CA -0.422 57.822 58.200 0.075 0.000 1.011 177 S CB 1.218 64.514 63.200 0.159 0.000 1.016 177 S HN 0.833 nan 8.310 nan 0.000 0.485 178 T N 4.889 119.489 114.554 0.076 0.000 2.809 178 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 178 T C -0.992 173.571 174.700 -0.229 0.000 0.992 178 T CA -0.403 61.658 62.100 -0.065 0.000 0.957 178 T CB 1.099 69.900 68.868 -0.112 0.000 0.942 178 T HN 0.502 nan 8.240 nan 0.000 0.439 179 L N 4.299 125.192 121.223 -0.551 0.000 2.264 179 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 179 L C -0.179 176.422 176.870 -0.447 0.000 1.039 179 L CA 0.118 54.524 54.840 -0.723 0.000 0.829 179 L CB 0.559 41.770 42.059 -1.413 0.000 1.211 179 L HN 0.561 nan 8.230 nan 0.000 0.427 180 T N 6.374 120.755 114.554 -0.287 0.000 2.753 180 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 180 T C -0.048 174.558 174.700 -0.157 0.000 0.981 180 T CA -0.358 61.617 62.100 -0.208 0.000 0.956 180 T CB 0.506 69.287 68.868 -0.146 0.000 0.936 180 T HN 0.296 nan 8.240 nan 0.000 0.463 181 L N 2.484 123.616 121.223 -0.152 0.000 2.267 181 L HA 0.663 5.003 4.340 -0.000 0.000 0.264 181 L C 1.161 178.005 176.870 -0.044 0.000 1.021 181 L CA -0.889 53.913 54.840 -0.065 0.000 0.861 181 L CB 1.530 43.588 42.059 -0.001 0.000 1.443 181 L HN 0.653 nan 8.230 nan 0.000 0.475 182 T N -3.142 111.422 114.554 0.016 0.000 2.927 182 T HA 0.248 4.598 4.350 -0.000 0.000 0.281 182 T C 0.870 175.613 174.700 0.072 0.000 0.998 182 T CA -0.565 61.547 62.100 0.021 0.000 1.019 182 T CB 1.783 70.668 68.868 0.028 0.000 1.061 182 T HN 0.635 nan 8.240 nan 0.000 0.518 183 K N 0.322 120.760 120.400 0.062 0.000 2.063 183 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 183 K C 1.393 178.080 176.600 0.146 0.000 1.048 183 K CA 1.792 58.154 56.287 0.125 0.000 0.928 183 K CB -0.323 32.222 32.500 0.075 0.000 0.713 183 K HN 0.627 nan 8.250 nan 0.000 0.442 184 D N 0.827 121.277 120.400 0.083 0.000 2.088 184 D HA -0.218 4.422 4.640 -0.000 0.000 0.191 184 D C 1.716 178.048 176.300 0.053 0.000 0.992 184 D CA 1.904 55.936 54.000 0.053 0.000 0.831 184 D CB -0.248 40.570 40.800 0.031 0.000 0.973 184 D HN 0.573 nan 8.370 nan 0.000 0.447 185 E N -0.636 119.610 120.200 0.077 0.000 2.478 185 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 185 E C 1.866 178.578 176.600 0.186 0.000 1.046 185 E CA 0.408 56.858 56.400 0.085 0.000 0.870 185 E CB -0.356 29.412 29.700 0.112 0.000 0.818 185 E HN 0.438 nan 8.360 nan 0.000 0.527 186 Y N 1.586 121.941 120.300 0.093 0.000 2.365 186 Y HA 0.145 4.695 4.550 -0.000 0.000 0.293 186 Y C 1.409 177.423 175.900 0.189 0.000 1.119 186 Y CA 1.070 59.268 58.100 0.163 0.000 1.203 186 Y CB 0.296 38.766 38.460 0.017 0.000 1.026 186 Y HN -0.034 nan 8.280 nan 0.000 0.549 187 E N 0.513 120.645 120.200 -0.114 0.000 2.502 187 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 187 E C 1.770 178.256 176.600 -0.190 0.000 1.062 187 E CA 0.344 56.616 56.400 -0.214 0.000 0.867 187 E CB 0.047 29.708 29.700 -0.065 0.000 0.888 187 E HN 0.589 nan 8.360 nan 0.000 0.510 188 R N -0.191 120.169 120.500 -0.233 0.000 2.312 188 R HA 0.103 4.443 4.340 -0.000 0.000 0.205 188 R C -0.016 176.018 176.300 -0.444 0.000 0.904 188 R CA 0.151 56.051 56.100 -0.333 0.000 1.052 188 R CB 0.061 30.126 30.300 -0.391 0.000 1.014 188 R HN 0.166 nan 8.270 nan 0.000 0.503 189 H N -0.444 118.556 119.070 -0.115 0.000 2.595 189 H HA 0.269 4.825 4.556 -0.000 0.000 0.346 189 H C -0.118 175.040 175.328 -0.283 0.000 1.181 189 H CA -0.813 55.105 56.048 -0.217 0.000 1.242 189 H CB 1.988 31.569 29.762 -0.303 0.000 1.652 189 H HN -0.044 nan 8.280 nan 0.000 0.548 190 N N -0.592 117.984 118.700 -0.207 0.000 2.607 190 N HA 0.026 4.766 4.740 -0.000 0.000 0.207 190 N C -0.137 175.184 175.510 -0.315 0.000 1.040 190 N CA 0.210 53.141 53.050 -0.197 0.000 0.947 190 N CB 0.702 39.118 38.487 -0.118 0.000 1.293 190 N HN 0.336 nan 8.380 nan 0.000 0.446 191 S N -0.287 115.173 115.700 -0.400 0.000 2.475 191 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 191 S C -1.622 172.596 174.600 -0.637 0.000 1.198 191 S CA -0.383 57.581 58.200 -0.393 0.000 1.063 191 S CB -0.071 62.997 63.200 -0.221 0.000 0.972 191 S HN 0.248 nan 8.310 nan 0.000 0.486 192 Y N 2.394 122.461 120.300 -0.388 0.000 2.328 192 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 192 Y C 0.575 176.405 175.900 -0.117 0.000 0.960 192 Y CA -0.667 57.262 58.100 -0.285 0.000 1.134 192 Y CB 1.877 40.029 38.460 -0.514 0.000 1.166 192 Y HN 0.441 nan 8.280 nan 0.000 0.464 193 T N 2.253 116.904 114.554 0.161 0.000 2.829 193 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 193 T C -1.120 173.620 174.700 0.067 0.000 0.999 193 T CA -0.600 61.562 62.100 0.103 0.000 0.983 193 T CB 1.288 70.164 68.868 0.014 0.000 0.968 193 T HN 0.708 nan 8.240 nan 0.000 0.446 194 c N 3.478 122.003 118.600 -0.125 0.000 2.301 194 c HA 0.604 5.174 4.570 -0.000 0.000 0.323 194 c C -0.200 173.700 174.090 -0.316 0.000 1.265 194 c CA -0.447 55.567 56.329 -0.526 0.000 1.503 194 c CB -0.503 41.609 42.510 -0.663 0.000 2.195 194 c HN 0.998 nan 8.230 nan 0.000 0.477 195 E N 3.415 123.423 120.200 -0.320 0.000 2.187 195 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 195 E C -0.940 175.545 176.600 -0.191 0.000 0.896 195 E CA -0.278 56.007 56.400 -0.192 0.000 0.766 195 E CB 1.851 31.476 29.700 -0.126 0.000 1.142 195 E HN 0.886 nan 8.360 nan 0.000 0.408 196 A N 2.525 125.258 122.820 -0.144 0.000 2.393 196 A HA 0.581 4.901 4.320 -0.000 0.000 0.306 196 A C -0.647 176.887 177.584 -0.083 0.000 1.050 196 A CA -0.719 51.237 52.037 -0.134 0.000 0.724 196 A CB 1.544 20.441 19.000 -0.172 0.000 1.248 196 A HN 0.550 nan 8.150 nan 0.000 0.424 197 T N -0.121 114.397 114.554 -0.060 0.000 2.792 197 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 197 T C -0.715 173.999 174.700 0.024 0.000 0.990 197 T CA -0.403 61.685 62.100 -0.021 0.000 0.960 197 T CB 0.999 69.853 68.868 -0.023 0.000 0.939 197 T HN 0.844 nan 8.240 nan 0.000 0.439 198 H N 1.104 120.116 119.070 -0.098 0.000 2.821 198 H HA 0.476 5.032 4.556 -0.000 0.000 0.373 198 H C 0.878 176.174 175.328 -0.052 0.000 1.165 198 H CA -1.026 54.961 56.048 -0.102 0.000 1.154 198 H CB 2.105 31.777 29.762 -0.149 0.000 1.765 198 H HN 0.614 nan 8.280 nan 0.000 0.549 199 K N 0.747 120.768 120.400 -0.632 0.000 2.173 199 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 199 K C 1.448 177.876 176.600 -0.287 0.000 1.046 199 K CA 1.827 57.864 56.287 -0.417 0.000 0.929 199 K CB -0.049 32.189 32.500 -0.436 0.000 0.720 199 K HN 0.516 nan 8.250 nan 0.000 0.453 200 T N -0.318 114.036 114.554 -0.333 0.000 3.077 200 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 200 T C 0.062 174.768 174.700 0.010 0.000 1.146 200 T CA 0.584 62.667 62.100 -0.029 0.000 1.091 200 T CB 0.005 69.014 68.868 0.235 0.000 0.892 200 T HN 0.065 nan 8.240 nan 0.000 0.533 201 S N -1.283 114.408 115.700 -0.014 0.000 2.535 201 S HA 0.367 4.837 4.470 -0.000 0.000 0.272 201 S C 0.868 175.459 174.600 -0.016 0.000 1.149 201 S CA -0.581 57.619 58.200 0.000 0.000 0.888 201 S CB 1.589 64.802 63.200 0.022 0.000 1.110 201 S HN 0.258 nan 8.310 nan 0.000 0.463 202 T N 0.770 115.316 114.554 -0.013 0.000 3.054 202 T HA 0.129 4.479 4.350 -0.000 0.000 0.259 202 T C 0.712 175.404 174.700 -0.013 0.000 1.092 202 T CA 0.224 62.315 62.100 -0.017 0.000 1.121 202 T CB -0.222 68.638 68.868 -0.014 0.000 0.912 202 T HN 0.608 nan 8.240 nan 0.000 0.489 203 S N 2.956 118.650 115.700 -0.009 0.000 2.462 203 S HA 0.527 4.997 4.470 -0.000 0.000 0.294 203 S C -2.815 171.779 174.600 -0.011 0.000 1.144 203 S CA -1.776 56.419 58.200 -0.009 0.000 1.088 203 S CB 1.170 64.366 63.200 -0.005 0.000 1.009 203 S HN 0.122 nan 8.310 nan 0.000 0.484 204 P HA 0.195 nan 4.420 nan 0.000 0.268 204 P C -0.682 176.602 177.300 -0.026 0.000 1.205 204 P CA -0.238 62.847 63.100 -0.026 0.000 0.771 204 P CB 0.456 32.135 31.700 -0.034 0.000 0.858 205 I N 3.044 123.594 120.570 -0.033 0.000 2.337 205 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 205 I C 0.322 176.410 176.117 -0.048 0.000 1.046 205 I CA -0.540 60.742 61.300 -0.031 0.000 1.324 205 I CB 0.882 38.864 38.000 -0.031 0.000 1.409 205 I HN 0.040 nan 8.210 nan 0.000 0.494 206 V N 6.626 126.519 119.914 -0.035 0.000 2.581 206 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 206 V C -0.196 175.884 176.094 -0.024 0.000 1.041 206 V CA -0.750 61.526 62.300 -0.041 0.000 0.907 206 V CB 1.910 33.716 31.823 -0.030 0.000 0.994 206 V HN 0.543 nan 8.190 nan 0.000 0.442 207 K N 2.394 122.779 120.400 -0.025 0.000 2.535 207 K HA 0.748 5.068 4.320 -0.000 0.000 0.250 207 K C -0.820 175.815 176.600 0.059 0.000 0.948 207 K CA -0.172 56.122 56.287 0.013 0.000 0.796 207 K CB 2.160 34.663 32.500 0.004 0.000 1.216 207 K HN 1.010 nan 8.250 nan 0.000 0.432 208 S N 1.495 117.256 115.700 0.102 0.000 2.607 208 S HA 0.861 5.331 4.470 -0.000 0.000 0.273 208 S C -1.182 173.569 174.600 0.251 0.000 1.148 208 S CA -1.014 57.277 58.200 0.150 0.000 0.833 208 S CB 1.059 64.288 63.200 0.047 0.000 1.130 208 S HN 0.480 nan 8.310 nan 0.000 0.470 209 F N -0.614 119.408 119.950 0.120 0.000 2.619 209 F HA 0.823 5.350 4.527 -0.000 0.000 0.308 209 F C -1.271 174.622 175.800 0.155 0.000 1.097 209 F CA -0.916 57.151 58.000 0.112 0.000 0.953 209 F CB 0.918 39.982 39.000 0.105 0.000 1.287 209 F HN 0.509 nan 8.300 nan 0.000 0.446 210 N N 1.088 119.913 118.700 0.210 0.000 2.483 210 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 210 N C 0.136 175.791 175.510 0.242 0.000 1.210 210 N CA -0.971 52.138 53.050 0.098 0.000 0.931 210 N CB 1.054 39.575 38.487 0.056 0.000 1.220 210 N HN 0.548 nan 8.380 nan 0.000 0.542 211 R N 0.962 121.550 120.500 0.148 0.000 2.391 211 R HA 0.104 4.444 4.340 -0.000 0.000 0.225 211 R C -0.262 176.113 176.300 0.126 0.000 1.079 211 R CA -0.098 56.102 56.100 0.167 0.000 1.147 211 R CB -1.687 28.648 30.300 0.059 0.000 1.103 211 R HN 0.612 nan 8.270 nan 0.000 0.499 212 N N 0.000 118.778 118.700 0.130 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.105 53.050 0.092 0.000 0.885 212 N CB 0.000 38.539 38.487 0.086 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667