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 1ott_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 2 I N 1.285 121.819 120.570 -0.061 0.000 2.775 2 I HA -0.013 4.157 4.170 -0.001 0.000 0.290 2 I C 0.939 177.018 176.117 -0.063 0.000 1.203 2 I CA -0.265 61.000 61.300 -0.058 0.000 1.433 2 I CB 0.988 38.943 38.000 -0.075 0.000 1.354 2 I HN 0.316 nan 8.210 nan 0.000 0.579 3 V N 7.821 127.710 119.914 -0.042 0.000 2.184 3 V HA 0.183 4.302 4.120 -0.001 0.000 0.262 3 V C 0.571 176.646 176.094 -0.032 0.000 1.209 3 V CA -0.464 61.815 62.300 -0.035 0.000 1.070 3 V CB -0.228 31.584 31.823 -0.018 0.000 1.244 3 V HN 0.396 nan 8.190 nan 0.000 0.477 4 L N 3.274 124.465 121.223 -0.053 0.000 2.462 4 L HA 0.261 4.601 4.340 -0.001 0.000 0.272 4 L C 0.514 177.376 176.870 -0.013 0.000 1.166 4 L CA 0.652 55.462 54.840 -0.051 0.000 0.880 4 L CB 0.319 42.319 42.059 -0.097 0.000 1.142 4 L HN 0.420 nan 8.230 nan 0.000 0.473 5 T N 3.440 118.002 114.554 0.014 0.000 2.892 5 T HA 0.229 4.579 4.350 -0.001 0.000 0.311 5 T C -0.335 174.412 174.700 0.078 0.000 1.033 5 T CA -0.676 61.448 62.100 0.041 0.000 0.991 5 T CB 1.046 69.937 68.868 0.037 0.000 0.981 5 T HN 0.462 nan 8.240 nan 0.000 0.457 6 Q N 2.024 121.889 119.800 0.109 0.000 2.286 6 Q HA 0.247 4.587 4.340 -0.001 0.000 0.267 6 Q C 1.151 177.244 176.000 0.155 0.000 1.028 6 Q CA -0.273 55.635 55.803 0.174 0.000 0.901 6 Q CB 1.208 30.094 28.738 0.246 0.000 1.183 6 Q HN 0.638 nan 8.270 nan 0.000 0.392 7 S N 3.884 119.679 115.700 0.158 0.000 2.537 7 S HA -0.060 4.410 4.470 -0.001 0.000 0.214 7 S C -1.507 173.162 174.600 0.115 0.000 1.157 7 S CA 0.250 58.523 58.200 0.123 0.000 1.500 7 S CB -0.757 62.514 63.200 0.118 0.000 1.050 7 S HN 0.537 nan 8.310 nan 0.000 0.387 8 P HA 0.139 nan 4.420 nan 0.000 0.260 8 P C -0.322 177.046 177.300 0.113 0.000 1.172 8 P CA 0.572 63.733 63.100 0.102 0.000 0.760 8 P CB 0.476 32.237 31.700 0.102 0.000 0.773 9 A N 4.594 127.466 122.820 0.086 0.000 1.898 9 A HA 0.089 4.409 4.320 -0.001 0.000 0.214 9 A C 0.848 178.481 177.584 0.081 0.000 1.183 9 A CA 1.216 53.304 52.037 0.084 0.000 0.622 9 A CB -0.244 18.788 19.000 0.053 0.000 0.824 9 A HN 0.538 nan 8.150 nan 0.000 0.444 10 I N -0.349 120.260 120.570 0.065 0.000 2.722 10 I HA 0.487 4.657 4.170 -0.001 0.000 0.295 10 I C -0.777 175.381 176.117 0.069 0.000 1.161 10 I CA -0.600 60.736 61.300 0.060 0.000 1.032 10 I CB 2.215 40.231 38.000 0.027 0.000 1.244 10 I HN 0.487 nan 8.210 nan 0.000 0.421 11 M N 2.398 122.049 119.600 0.084 0.000 2.534 11 M HA 0.657 5.137 4.480 -0.001 0.000 0.280 11 M C -1.889 174.475 176.300 0.107 0.000 1.217 11 M CA -0.489 54.865 55.300 0.089 0.000 0.893 11 M CB 2.439 35.093 32.600 0.089 0.000 1.730 11 M HN 0.334 nan 8.290 nan 0.000 0.483 12 S N 1.261 117.027 115.700 0.112 0.000 2.571 12 S HA 0.958 5.427 4.470 -0.001 0.000 0.284 12 S C -1.243 173.416 174.600 0.097 0.000 1.128 12 S CA -0.632 57.647 58.200 0.132 0.000 0.970 12 S CB 1.980 65.308 63.200 0.215 0.000 1.039 12 S HN 0.980 nan 8.310 nan 0.000 0.485 13 A N 1.847 124.709 122.820 0.071 0.000 2.459 13 A HA 0.839 5.159 4.320 -0.001 0.000 0.296 13 A C -0.263 177.329 177.584 0.013 0.000 1.039 13 A CA -0.696 51.363 52.037 0.037 0.000 0.698 13 A CB 0.958 19.973 19.000 0.025 0.000 1.261 13 A HN 1.182 nan 8.150 nan 0.000 0.405 14 A N 3.982 126.798 122.820 -0.007 0.000 2.546 14 A HA 0.535 4.855 4.320 -0.001 0.000 0.243 14 A C -2.122 175.448 177.584 -0.024 0.000 1.063 14 A CA -0.491 51.529 52.037 -0.028 0.000 0.757 14 A CB -0.787 18.191 19.000 -0.037 0.000 0.991 14 A HN 0.575 nan 8.150 nan 0.000 0.503 15 P HA 0.110 nan 4.420 nan 0.000 0.272 15 P C 1.343 178.624 177.300 -0.031 0.000 1.225 15 P CA 1.797 64.882 63.100 -0.024 0.000 0.800 15 P CB 0.326 32.015 31.700 -0.019 0.000 0.894 16 G N -0.658 108.119 108.800 -0.038 0.000 2.377 16 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.250 16 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.250 16 G C 0.398 175.268 174.900 -0.050 0.000 1.039 16 G CA 0.506 45.580 45.100 -0.043 0.000 0.625 16 G HN 0.702 nan 8.290 nan 0.000 0.526 17 D N 0.944 121.317 120.400 -0.045 0.000 2.382 17 D HA 0.388 5.027 4.640 -0.001 0.000 0.240 17 D C 0.485 176.748 176.300 -0.062 0.000 1.146 17 D CA -0.001 53.973 54.000 -0.044 0.000 0.897 17 D CB 0.571 41.354 40.800 -0.029 0.000 1.197 17 D HN 0.337 nan 8.370 nan 0.000 0.432 18 K N 1.451 121.816 120.400 -0.060 0.000 2.234 18 K HA 0.445 4.765 4.320 -0.001 0.000 0.282 18 K C -1.084 175.477 176.600 -0.065 0.000 1.039 18 K CA -0.686 55.555 56.287 -0.077 0.000 0.928 18 K CB 1.176 33.636 32.500 -0.066 0.000 1.039 18 K HN 0.208 nan 8.250 nan 0.000 0.470 19 V N 2.953 122.815 119.914 -0.085 0.000 2.925 19 V HA 0.563 4.683 4.120 -0.001 0.000 0.311 19 V C -1.545 174.503 176.094 -0.076 0.000 1.104 19 V CA -0.244 62.021 62.300 -0.059 0.000 0.954 19 V CB 2.609 34.407 31.823 -0.042 0.000 1.022 19 V HN 0.896 nan 8.190 nan 0.000 0.427 20 T N 7.292 121.822 114.554 -0.041 0.000 2.991 20 T HA 0.550 4.899 4.350 -0.001 0.000 0.303 20 T C -0.654 174.048 174.700 0.005 0.000 1.015 20 T CA -0.492 61.582 62.100 -0.044 0.000 1.007 20 T CB 1.342 70.190 68.868 -0.033 0.000 1.034 20 T HN 0.853 nan 8.240 nan 0.000 0.446 21 M N 0.967 120.569 119.600 0.004 0.000 2.383 21 M HA 0.688 5.168 4.480 -0.001 0.000 0.325 21 M C -0.536 175.879 176.300 0.190 0.000 1.092 21 M CA -0.726 54.636 55.300 0.103 0.000 0.961 21 M CB 1.471 34.162 32.600 0.150 0.000 1.672 21 M HN 0.307 nan 8.290 nan 0.000 0.438 22 T N 1.104 115.790 114.554 0.221 0.000 2.847 22 T HA 0.467 4.817 4.350 -0.001 0.000 0.279 22 T C -0.629 174.281 174.700 0.349 0.000 0.984 22 T CA -0.514 61.745 62.100 0.264 0.000 0.988 22 T CB 1.361 70.332 68.868 0.172 0.000 1.040 22 T HN 0.872 nan 8.240 nan 0.000 0.528 23 c N 2.378 121.163 118.600 0.309 0.000 3.277 23 c HA 0.486 5.056 4.570 -0.001 0.000 0.352 23 c C -0.306 173.875 174.090 0.152 0.000 0.998 23 c CA -0.648 55.804 56.329 0.205 0.000 1.303 23 c CB -1.131 41.446 42.510 0.112 0.000 1.698 23 c HN 0.832 nan 8.230 nan 0.000 0.574 24 S N 2.922 118.692 115.700 0.118 0.000 2.562 24 S HA 0.780 5.250 4.470 -0.001 0.000 0.275 24 S C 0.328 174.961 174.600 0.055 0.000 1.281 24 S CA -0.088 58.173 58.200 0.102 0.000 1.045 24 S CB 1.531 64.780 63.200 0.083 0.000 0.962 24 S HN 1.198 nan 8.310 nan 0.000 0.503 25 A N 1.599 124.453 122.820 0.057 0.000 2.312 25 A HA 0.585 4.905 4.320 -0.001 0.000 0.328 25 A C 1.223 178.821 177.584 0.024 0.000 1.158 25 A CA -0.487 51.559 52.037 0.016 0.000 0.821 25 A CB 0.583 19.586 19.000 0.005 0.000 1.170 25 A HN 0.871 nan 8.150 nan 0.000 0.490 26 S N 1.278 116.982 115.700 0.007 0.000 2.383 26 S HA -0.041 4.429 4.470 -0.001 0.000 0.227 26 S C 1.118 175.727 174.600 0.016 0.000 1.026 26 S CA 1.649 59.855 58.200 0.010 0.000 0.981 26 S CB -0.276 62.924 63.200 0.001 0.000 0.818 26 S HN 0.643 nan 8.310 nan 0.000 0.472 27 S N 0.032 115.741 115.700 0.015 0.000 3.831 27 S HA 0.605 5.075 4.470 -0.001 0.000 0.222 27 S C -0.320 174.302 174.600 0.035 0.000 1.036 27 S CA -0.696 57.517 58.200 0.022 0.000 1.519 27 S CB 0.822 64.031 63.200 0.016 0.000 1.039 27 S HN 0.294 nan 8.310 nan 0.000 0.690 28 S N 1.136 116.859 115.700 0.038 0.000 2.449 28 S HA 0.713 5.183 4.470 -0.001 0.000 0.310 28 S C -0.623 174.010 174.600 0.055 0.000 1.096 28 S CA -0.601 57.634 58.200 0.059 0.000 1.095 28 S CB 0.738 63.972 63.200 0.057 0.000 1.007 28 S HN 0.531 nan 8.310 nan 0.000 0.474 29 V N 1.522 121.483 119.914 0.077 0.000 3.126 29 V HA 1.040 5.160 4.120 -0.001 0.000 0.314 29 V C -0.721 175.436 176.094 0.105 0.000 1.138 29 V CA -1.015 61.295 62.300 0.017 0.000 1.034 29 V CB 1.819 33.557 31.823 -0.141 0.000 1.075 29 V HN 0.870 nan 8.190 nan 0.000 0.442 30 S N -0.657 115.071 115.700 0.046 0.000 2.543 30 S HA 0.685 5.155 4.470 -0.001 0.000 0.273 30 S C -1.108 173.561 174.600 0.114 0.000 1.152 30 S CA -0.550 57.727 58.200 0.128 0.000 0.910 30 S CB 0.719 64.051 63.200 0.219 0.000 1.105 30 S HN 1.722 nan 8.310 nan 0.000 0.465 31 Y N 0.444 120.804 120.300 0.099 0.000 3.380 31 Y HA -0.169 4.380 4.550 -0.000 0.000 0.211 31 Y C 0.423 176.231 175.900 -0.154 0.000 1.394 31 Y CA -0.303 57.834 58.100 0.061 0.000 1.479 31 Y CB -2.026 36.482 38.460 0.080 0.000 1.483 31 Y HN 0.714 nan 8.280 nan 0.000 0.566 32 I N 0.745 121.146 120.570 -0.281 0.000 3.161 32 I HA -0.059 4.111 4.170 -0.001 0.000 0.284 32 I C 1.149 177.195 176.117 -0.118 0.000 1.252 32 I CA 0.234 61.255 61.300 -0.464 0.000 1.374 32 I CB 0.098 37.663 38.000 -0.726 0.000 1.359 32 I HN 0.280 nan 8.210 nan 0.000 0.606 33 H N 1.494 120.431 119.070 -0.221 0.000 2.855 33 H HA 0.545 5.100 4.556 -0.001 0.000 0.363 33 H C -1.328 173.797 175.328 -0.339 0.000 1.185 33 H CA -0.868 55.106 56.048 -0.124 0.000 1.174 33 H CB 1.360 31.056 29.762 -0.109 0.000 1.857 33 H HN 0.491 nan 8.280 nan 0.000 0.565 34 W N 0.389 121.697 121.300 0.012 0.000 3.138 34 W HA 0.478 5.139 4.660 0.001 0.000 0.331 34 W C -1.420 175.075 176.519 -0.040 0.000 1.166 34 W CA -0.534 56.886 57.345 0.124 0.000 1.212 34 W CB 1.172 30.767 29.460 0.225 0.000 1.399 34 W HN 0.324 nan 8.180 nan 0.000 0.514 35 Y N 1.165 121.797 120.300 0.555 0.000 2.442 35 Y HA 0.396 4.946 4.550 -0.001 0.000 0.344 35 Y C -0.038 175.959 175.900 0.162 0.000 0.976 35 Y CA -1.370 56.935 58.100 0.342 0.000 1.040 35 Y CB 2.186 40.836 38.460 0.316 0.000 1.228 35 Y HN 0.335 nan 8.280 nan 0.000 0.451 36 Q N 3.035 122.840 119.800 0.008 0.000 2.256 36 Q HA 0.384 4.724 4.340 -0.001 0.000 0.257 36 Q C -1.297 174.465 176.000 -0.396 0.000 0.936 36 Q CA -0.767 54.797 55.803 -0.399 0.000 0.903 36 Q CB 1.554 29.689 28.738 -1.005 0.000 1.263 36 Q HN 0.812 nan 8.270 nan 0.000 0.440 37 Q N 3.816 123.306 119.800 -0.517 0.000 2.337 37 Q HA 0.306 4.646 4.340 -0.001 0.000 0.264 37 Q C -1.480 174.304 176.000 -0.362 0.000 1.007 37 Q CA -0.468 55.109 55.803 -0.376 0.000 0.727 37 Q CB 1.245 29.770 28.738 -0.354 0.000 1.256 37 Q HN 0.531 nan 8.270 nan 0.000 0.467 38 K N 1.399 121.637 120.400 -0.270 0.000 2.144 38 K HA 0.349 4.668 4.320 -0.001 0.000 0.270 38 K C -0.145 176.373 176.600 -0.138 0.000 1.005 38 K CA -0.468 55.699 56.287 -0.201 0.000 0.932 38 K CB 1.209 33.616 32.500 -0.155 0.000 1.021 38 K HN 0.519 nan 8.250 nan 0.000 0.462 39 S N 0.916 116.552 115.700 -0.107 0.000 2.599 39 S HA 0.027 4.497 4.470 -0.001 0.000 0.303 39 S C 1.342 175.908 174.600 -0.057 0.000 1.267 39 S CA 0.933 59.091 58.200 -0.070 0.000 1.055 39 S CB 0.174 63.346 63.200 -0.047 0.000 0.790 39 S HN 0.958 nan 8.310 nan 0.000 0.500 40 G N 2.242 111.014 108.800 -0.046 0.000 2.184 40 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.264 40 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.264 40 G C 0.165 175.041 174.900 -0.039 0.000 0.975 40 G CA 0.451 45.529 45.100 -0.036 0.000 0.642 40 G HN 1.173 nan 8.290 nan 0.000 0.536 41 T N -1.015 113.508 114.554 -0.053 0.000 2.893 41 T HA 0.735 5.085 4.350 -0.001 0.000 0.291 41 T C 0.331 174.997 174.700 -0.056 0.000 1.028 41 T CA 0.303 62.373 62.100 -0.050 0.000 0.995 41 T CB 1.928 70.763 68.868 -0.055 0.000 1.051 41 T HN 1.360 nan 8.240 nan 0.000 0.470 42 S N 1.771 117.447 115.700 -0.040 0.000 2.576 42 S HA 0.328 4.797 4.470 -0.001 0.000 0.272 42 S C -2.552 172.025 174.600 -0.039 0.000 1.352 42 S CA -0.901 57.276 58.200 -0.038 0.000 1.021 42 S CB -0.802 62.384 63.200 -0.024 0.000 0.887 42 S HN 0.583 nan 8.310 nan 0.000 0.542 43 P HA 0.332 nan 4.420 nan 0.000 0.267 43 P C -0.746 176.595 177.300 0.069 0.000 1.200 43 P CA -0.144 62.955 63.100 -0.002 0.000 0.772 43 P CB 0.346 32.033 31.700 -0.021 0.000 0.855 44 K N 1.896 122.354 120.400 0.098 0.000 2.292 44 K HA 0.331 4.651 4.320 -0.001 0.000 0.257 44 K C -0.341 176.461 176.600 0.337 0.000 0.940 44 K CA -0.834 55.546 56.287 0.155 0.000 0.811 44 K CB 1.049 33.548 32.500 -0.000 0.000 1.120 44 K HN 0.168 nan 8.250 nan 0.000 0.428 45 R N 3.706 124.448 120.500 0.403 0.000 2.399 45 R HA 0.007 4.347 4.340 -0.001 0.000 0.324 45 R C 0.097 176.646 176.300 0.415 0.000 1.030 45 R CA 0.359 56.643 56.100 0.306 0.000 0.984 45 R CB 0.184 30.590 30.300 0.176 0.000 0.961 45 R HN 0.783 nan 8.270 nan 0.000 0.433 46 W N 4.346 125.657 121.300 0.017 0.000 2.857 46 W HA 0.173 4.833 4.660 -0.001 0.000 0.301 46 W C 0.237 176.779 176.519 0.040 0.000 1.047 46 W CA -0.216 57.124 57.345 -0.009 0.000 1.671 46 W CB 0.302 29.740 29.460 -0.037 0.000 1.225 46 W HN 0.385 nan 8.180 nan 0.000 0.501 47 I N 0.329 121.111 120.570 0.354 0.000 2.607 47 I HA 0.275 4.445 4.170 -0.001 0.000 0.305 47 I C -0.741 175.605 176.117 0.381 0.000 0.995 47 I CA -1.022 60.430 61.300 0.253 0.000 1.148 47 I CB 1.567 39.689 38.000 0.203 0.000 1.323 47 I HN 0.078 nan 8.210 nan 0.000 0.461 48 Y N 0.564 120.950 120.300 0.143 0.000 2.655 48 Y HA 0.409 4.958 4.550 -0.000 0.000 0.336 48 Y C -0.434 175.633 175.900 0.278 0.000 1.154 48 Y CA -1.422 56.755 58.100 0.128 0.000 1.055 48 Y CB 0.759 39.063 38.460 -0.259 0.000 1.295 48 Y HN 0.550 nan 8.280 nan 0.000 0.465 49 D N 1.301 122.086 120.400 0.641 0.000 2.701 49 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 49 D C 0.649 177.144 176.300 0.326 0.000 1.155 49 D CA 1.987 56.316 54.000 0.548 0.000 0.649 49 D CB -1.337 39.716 40.800 0.422 0.000 1.050 49 D HN 0.959 nan 8.370 nan 0.000 0.425 50 T N -3.210 111.527 114.554 0.305 0.000 10.376 50 T HA -0.297 4.053 4.350 -0.001 0.000 0.366 50 T C 0.826 175.663 174.700 0.228 0.000 1.790 50 T CA 2.426 64.698 62.100 0.287 0.000 2.837 50 T CB -1.274 67.707 68.868 0.189 0.000 2.485 50 T HN 0.794 nan 8.240 nan 0.000 0.947 51 S N -1.113 114.639 115.700 0.086 0.000 2.952 51 S HA 0.310 4.779 4.470 -0.001 0.000 0.238 51 S C -0.683 173.835 174.600 -0.136 0.000 0.780 51 S CA -0.797 57.403 58.200 0.000 0.000 1.150 51 S CB 0.266 63.468 63.200 0.004 0.000 1.320 51 S HN 0.463 nan 8.310 nan 0.000 0.540 52 K N 2.603 122.798 120.400 -0.342 0.000 2.300 52 K HA 0.440 4.760 4.320 -0.001 0.000 0.264 52 K C -0.208 176.160 176.600 -0.386 0.000 1.083 52 K CA -0.474 55.499 56.287 -0.523 0.000 0.958 52 K CB 0.937 32.777 32.500 -1.099 0.000 1.318 52 K HN 0.390 nan 8.250 nan 0.000 0.448 53 L N 2.181 123.289 121.223 -0.192 0.000 2.529 53 L HA -0.004 4.336 4.340 -0.001 0.000 0.287 53 L C 0.645 177.480 176.870 -0.058 0.000 1.241 53 L CA 0.582 55.324 54.840 -0.164 0.000 0.857 53 L CB -0.074 41.867 42.059 -0.196 0.000 1.113 53 L HN 0.563 nan 8.230 nan 0.000 0.504 54 T N 1.127 115.647 114.554 -0.057 0.000 2.909 54 T HA 0.013 4.363 4.350 -0.001 0.000 0.289 54 T C 0.532 175.198 174.700 -0.058 0.000 1.005 54 T CA -0.444 61.686 62.100 0.050 0.000 1.084 54 T CB 1.310 70.225 68.868 0.078 0.000 0.975 54 T HN 0.664 nan 8.240 nan 0.000 0.509 55 S N 1.897 117.598 115.700 0.002 0.000 3.364 55 S HA 0.192 4.662 4.470 -0.001 0.000 0.398 55 S C 1.415 175.990 174.600 -0.042 0.000 1.011 55 S CA 0.848 59.038 58.200 -0.016 0.000 1.756 55 S CB -1.386 61.819 63.200 0.008 0.000 1.100 55 S HN 1.142 nan 8.310 nan 0.000 0.613 56 G N 2.918 111.662 108.800 -0.092 0.000 3.006 56 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.195 56 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.195 56 G C -0.022 174.741 174.900 -0.228 0.000 1.034 56 G CA -0.254 44.789 45.100 -0.096 0.000 0.807 56 G HN 0.891 nan 8.290 nan 0.000 0.469 57 V N 3.804 123.442 119.914 -0.460 0.000 2.475 57 V HA 0.264 4.384 4.120 -0.001 0.000 0.292 57 V C -1.360 174.510 176.094 -0.374 0.000 1.003 57 V CA -0.405 61.390 62.300 -0.842 0.000 1.120 57 V CB 0.496 31.615 31.823 -1.173 0.000 0.937 57 V HN 0.213 nan 8.190 nan 0.000 0.476 58 P HA -0.034 nan 4.420 nan 0.000 0.264 58 P C 0.783 178.105 177.300 0.036 0.000 1.179 58 P CA 0.146 63.267 63.100 0.035 0.000 0.763 58 P CB 0.411 32.238 31.700 0.211 0.000 0.806 59 V N 3.474 123.384 119.914 -0.007 0.000 3.590 59 V HA -0.101 4.019 4.120 -0.001 0.000 0.272 59 V C 2.181 178.257 176.094 -0.032 0.000 1.233 59 V CA 1.073 63.357 62.300 -0.027 0.000 1.182 59 V CB -1.466 30.334 31.823 -0.037 0.000 0.901 59 V HN 0.592 nan 8.190 nan 0.000 0.485 60 R N 0.055 120.544 120.500 -0.019 0.000 2.115 60 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 60 R C 0.531 176.671 176.300 -0.265 0.000 1.100 60 R CA 0.695 56.706 56.100 -0.147 0.000 0.980 60 R CB 0.052 30.240 30.300 -0.187 0.000 0.875 60 R HN 0.424 nan 8.270 nan 0.000 0.445 61 F N 0.914 120.780 119.950 -0.141 0.000 2.412 61 F HA 0.151 4.678 4.527 -0.000 0.000 0.348 61 F C 0.298 175.985 175.800 -0.188 0.000 1.102 61 F CA -0.080 57.812 58.000 -0.181 0.000 1.196 61 F CB 1.559 40.404 39.000 -0.258 0.000 1.144 61 F HN -0.033 nan 8.300 nan 0.000 0.541 62 S N 1.002 116.677 115.700 -0.042 0.000 2.547 62 S HA 0.826 5.296 4.470 -0.001 0.000 0.281 62 S C -0.389 174.146 174.600 -0.108 0.000 1.118 62 S CA -0.887 57.268 58.200 -0.076 0.000 0.947 62 S CB 1.430 64.577 63.200 -0.088 0.000 1.053 62 S HN 0.884 nan 8.310 nan 0.000 0.482 63 G N 0.446 109.204 108.800 -0.070 0.000 2.531 63 G HA2 0.807 4.766 3.960 -0.001 0.000 0.313 63 G HA3 0.807 4.766 3.960 -0.001 0.000 0.313 63 G C -0.444 174.475 174.900 0.033 0.000 1.238 63 G CA -0.564 44.521 45.100 -0.025 0.000 0.994 63 G HN 1.398 nan 8.290 nan 0.000 0.493 64 S N -2.864 112.920 115.700 0.141 0.000 2.692 64 S HA 0.602 5.072 4.470 -0.001 0.000 0.266 64 S C -0.340 174.327 174.600 0.112 0.000 1.012 64 S CA 0.875 59.125 58.200 0.084 0.000 0.903 64 S CB 0.559 63.768 63.200 0.016 0.000 1.164 64 S HN 2.820 nan 8.310 nan 0.000 0.472 65 G N 0.574 109.301 108.800 -0.122 0.000 2.462 65 G HA2 0.456 4.416 3.960 -0.001 0.000 0.685 65 G HA3 0.456 4.416 3.960 -0.001 0.000 0.685 65 G C -0.669 173.646 174.900 -0.976 0.000 1.295 65 G CA 0.422 45.232 45.100 -0.483 0.000 0.941 65 G HN 2.259 nan 8.290 nan 0.000 0.554 66 S N -1.397 113.505 115.700 -1.331 0.000 2.542 66 S HA 0.770 5.240 4.470 -0.001 0.000 0.276 66 S C 1.333 175.637 174.600 -0.493 0.000 1.148 66 S CA 0.656 58.316 58.200 -0.901 0.000 0.886 66 S CB 1.289 64.261 63.200 -0.381 0.000 1.109 66 S HN 2.919 nan 8.310 nan 0.000 0.458 67 G N 2.329 111.095 108.800 -0.057 0.000 3.847 67 G HA2 -0.484 3.475 3.960 -0.001 0.000 0.360 67 G HA3 -0.484 3.475 3.960 -0.001 0.000 0.360 67 G C 1.227 176.274 174.900 0.245 0.000 1.945 67 G CA 2.356 47.544 45.100 0.147 0.000 2.104 67 G HN 1.977 nan 8.290 nan 0.000 0.891 68 T N -1.563 113.073 114.554 0.137 0.000 2.990 68 T HA 0.488 4.838 4.350 -0.001 0.000 0.250 68 T C 0.704 175.510 174.700 0.177 0.000 1.041 68 T CA 1.593 63.776 62.100 0.138 0.000 1.010 68 T CB -0.022 68.885 68.868 0.065 0.000 1.003 68 T HN 1.278 nan 8.240 nan 0.000 0.499 69 S N -0.036 115.748 115.700 0.141 0.000 2.575 69 S HA 0.722 5.192 4.470 -0.001 0.000 0.278 69 S C -1.984 172.669 174.600 0.089 0.000 1.139 69 S CA -0.661 57.641 58.200 0.171 0.000 0.954 69 S CB 0.930 64.172 63.200 0.069 0.000 1.054 69 S HN 0.289 nan 8.310 nan 0.000 0.483 70 Y N 1.179 121.536 120.300 0.095 0.000 2.698 70 Y HA 0.825 5.375 4.550 -0.000 0.000 0.332 70 Y C 0.369 176.432 175.900 0.271 0.000 1.119 70 Y CA -0.516 57.681 58.100 0.162 0.000 1.109 70 Y CB 1.864 40.429 38.460 0.175 0.000 1.308 70 Y HN 0.874 nan 8.280 nan 0.000 0.499 71 S N 0.441 116.455 115.700 0.523 0.000 2.567 71 S HA 0.708 5.177 4.470 -0.001 0.000 0.270 71 S C -2.302 172.373 174.600 0.125 0.000 1.152 71 S CA -0.849 57.580 58.200 0.381 0.000 0.835 71 S CB 1.461 64.757 63.200 0.159 0.000 1.115 71 S HN 0.878 nan 8.310 nan 0.000 0.459 72 L N 1.313 122.341 121.223 -0.325 0.000 2.381 72 L HA 0.925 5.265 4.340 -0.001 0.000 0.268 72 L C -1.194 175.454 176.870 -0.369 0.000 0.997 72 L CA -0.012 54.406 54.840 -0.702 0.000 0.818 72 L CB 2.170 43.188 42.059 -1.735 0.000 1.310 72 L HN 0.986 nan 8.230 nan 0.000 0.416 73 T N 4.609 118.996 114.554 -0.279 0.000 2.900 73 T HA 0.600 4.950 4.350 -0.001 0.000 0.303 73 T C -0.859 173.681 174.700 -0.267 0.000 1.142 73 T CA -0.389 61.581 62.100 -0.216 0.000 1.007 73 T CB 1.782 70.562 68.868 -0.148 0.000 1.156 73 T HN 0.439 nan 8.240 nan 0.000 0.490 74 I N 2.431 122.817 120.570 -0.306 0.000 2.439 74 I HA 0.339 4.508 4.170 -0.001 0.000 0.283 74 I C -0.414 175.531 176.117 -0.287 0.000 1.023 74 I CA -0.878 60.148 61.300 -0.456 0.000 1.100 74 I CB 1.526 39.166 38.000 -0.599 0.000 1.238 74 I HN 0.412 nan 8.210 nan 0.000 0.445 75 N N 4.487 123.037 118.700 -0.250 0.000 2.411 75 N HA 0.159 4.899 4.740 -0.001 0.000 0.259 75 N C -0.488 174.924 175.510 -0.163 0.000 1.103 75 N CA 0.528 53.480 53.050 -0.163 0.000 0.954 75 N CB 0.923 39.334 38.487 -0.126 0.000 1.085 75 N HN 0.640 nan 8.380 nan 0.000 0.485 76 T N 1.320 115.797 114.554 -0.128 0.000 2.626 76 T HA -0.219 4.131 4.350 -0.001 0.000 0.494 76 T C 0.291 174.907 174.700 -0.139 0.000 0.803 76 T CA 0.457 62.494 62.100 -0.106 0.000 2.618 76 T CB -1.230 67.588 68.868 -0.083 0.000 1.693 76 T HN 0.656 nan 8.240 nan 0.000 0.539 77 M N 2.140 121.661 119.600 -0.132 0.000 2.242 77 M HA 0.679 5.158 4.480 -0.001 0.000 0.344 77 M C 0.368 176.632 176.300 -0.061 0.000 1.140 77 M CA -0.071 55.145 55.300 -0.140 0.000 1.160 77 M CB 0.870 33.412 32.600 -0.096 0.000 1.491 77 M HN 0.177 nan 8.290 nan 0.000 0.459 78 E N 2.000 122.189 120.200 -0.019 0.000 2.803 78 E HA 0.523 4.873 4.350 -0.001 0.000 0.250 78 E C 0.695 177.320 176.600 0.041 0.000 1.102 78 E CA 0.081 56.493 56.400 0.020 0.000 1.017 78 E CB 0.645 30.378 29.700 0.055 0.000 1.346 78 E HN 0.844 nan 8.360 nan 0.000 0.532 79 A N 0.259 123.105 122.820 0.042 0.000 1.887 79 A HA -0.098 4.222 4.320 -0.001 0.000 0.212 79 A C 1.317 178.940 177.584 0.065 0.000 1.198 79 A CA 1.245 53.304 52.037 0.036 0.000 0.628 79 A CB -0.613 18.396 19.000 0.015 0.000 0.847 79 A HN 0.597 nan 8.150 nan 0.000 0.449 80 E N -0.114 120.137 120.200 0.085 0.000 2.385 80 E HA -0.035 4.314 4.350 -0.001 0.000 0.201 80 E C -0.447 176.269 176.600 0.194 0.000 1.250 80 E CA 0.545 57.012 56.400 0.112 0.000 1.104 80 E CB -0.174 29.595 29.700 0.115 0.000 1.174 80 E HN 0.398 nan 8.360 nan 0.000 0.461 81 D N 0.549 121.075 120.400 0.211 0.000 2.474 81 D HA 0.130 4.770 4.640 -0.001 0.000 0.213 81 D C 0.135 176.604 176.300 0.281 0.000 1.120 81 D CA -0.022 54.198 54.000 0.368 0.000 0.836 81 D CB 0.708 41.699 40.800 0.319 0.000 1.019 81 D HN 0.344 nan 8.370 nan 0.000 0.507 82 A N 1.023 123.920 122.820 0.128 0.000 2.492 82 A HA 0.541 4.861 4.320 -0.001 0.000 0.254 82 A C 0.479 178.029 177.584 -0.057 0.000 1.091 82 A CA 0.630 52.697 52.037 0.050 0.000 0.768 82 A CB 0.132 19.144 19.000 0.020 0.000 1.028 82 A HN 0.232 nan 8.150 nan 0.000 0.498 83 A N 2.037 124.756 122.820 -0.169 0.000 2.332 83 A HA 0.649 4.969 4.320 -0.001 0.000 0.293 83 A C -0.407 176.840 177.584 -0.562 0.000 1.014 83 A CA -0.183 51.616 52.037 -0.396 0.000 0.566 83 A CB -0.076 18.586 19.000 -0.563 0.000 1.483 83 A HN 1.124 nan 8.150 nan 0.000 0.603 84 T N 1.002 115.124 114.554 -0.719 0.000 2.812 84 T HA 0.637 4.987 4.350 -0.001 0.000 0.282 84 T C -1.449 172.703 174.700 -0.913 0.000 0.990 84 T CA 0.144 61.843 62.100 -0.667 0.000 0.960 84 T CB 0.458 69.001 68.868 -0.542 0.000 0.948 84 T HN 0.396 nan 8.240 nan 0.000 0.438 85 Y N 1.806 122.000 120.300 -0.177 0.000 2.341 85 Y HA 0.469 5.019 4.550 -0.001 0.000 0.337 85 Y C -0.228 175.816 175.900 0.240 0.000 1.014 85 Y CA -1.023 57.094 58.100 0.028 0.000 1.111 85 Y CB 1.170 39.750 38.460 0.201 0.000 1.194 85 Y HN 0.622 nan 8.280 nan 0.000 0.462 86 Y N 2.880 123.483 120.300 0.504 0.000 2.345 86 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 86 Y C 0.071 176.202 175.900 0.385 0.000 0.959 86 Y CA -1.347 56.991 58.100 0.396 0.000 1.204 86 Y CB 1.099 39.731 38.460 0.288 0.000 1.135 86 Y HN 0.700 nan 8.280 nan 0.000 0.477 87 c N 2.947 121.642 118.600 0.159 0.000 2.463 87 c HA 0.619 5.189 4.570 -0.001 0.000 0.380 87 c C -0.318 173.680 174.090 -0.154 0.000 1.264 87 c CA -0.412 55.599 56.329 -0.530 0.000 2.161 87 c CB 1.015 42.722 42.510 -1.339 0.000 2.515 87 c HN 0.838 nan 8.230 nan 0.000 0.565 88 Q N 2.340 122.029 119.800 -0.186 0.000 2.315 88 Q HA 0.510 4.850 4.340 -0.001 0.000 0.273 88 Q C -1.291 174.512 176.000 -0.328 0.000 1.053 88 Q CA -0.034 55.630 55.803 -0.231 0.000 0.817 88 Q CB 2.413 31.028 28.738 -0.205 0.000 1.326 88 Q HN 1.024 nan 8.270 nan 0.000 0.423 89 Q N 1.710 121.295 119.800 -0.359 0.000 2.306 89 Q HA 0.630 4.970 4.340 -0.001 0.000 0.269 89 Q C -0.890 175.023 176.000 -0.146 0.000 1.053 89 Q CA -0.455 55.166 55.803 -0.303 0.000 0.879 89 Q CB 1.546 30.119 28.738 -0.274 0.000 1.344 89 Q HN 0.682 nan 8.270 nan 0.000 0.464 90 W N 1.080 122.208 121.300 -0.287 0.000 0.504 90 W HA 0.223 4.881 4.660 -0.003 0.000 0.260 90 W C -0.362 176.085 176.519 -0.119 0.000 0.716 90 W CA 0.041 57.264 57.345 -0.203 0.000 1.175 90 W CB 0.246 29.601 29.460 -0.174 0.000 0.905 90 W HN 0.898 nan 8.180 nan 0.000 0.441 91 S N -0.357 115.410 115.700 0.112 0.000 2.575 91 S HA 0.386 4.855 4.470 -0.001 0.000 0.215 91 S C 0.394 175.058 174.600 0.105 0.000 0.966 91 S CA 0.224 58.473 58.200 0.081 0.000 0.911 91 S CB 0.420 63.655 63.200 0.058 0.000 0.780 91 S HN -0.043 nan 8.310 nan 0.000 0.514 92 S N 0.528 116.313 115.700 0.141 0.000 2.566 92 S HA 0.371 4.841 4.470 -0.001 0.000 0.273 92 S C -1.264 173.440 174.600 0.173 0.000 1.157 92 S CA -0.797 57.482 58.200 0.132 0.000 0.938 92 S CB 1.203 64.437 63.200 0.057 0.000 1.087 92 S HN 0.584 nan 8.310 nan 0.000 0.474 93 H N 3.711 122.860 119.070 0.132 0.000 2.525 93 H HA 0.538 5.094 4.556 0.001 0.000 0.339 93 H C -2.050 173.273 175.328 -0.008 0.000 1.109 93 H CA -1.058 55.050 56.048 0.100 0.000 1.352 93 H CB 0.763 30.626 29.762 0.168 0.000 1.461 93 H HN 0.348 nan 8.280 nan 0.000 0.533 94 P HA 0.085 nan 4.420 nan 0.000 0.282 94 P C -0.950 175.968 177.300 -0.638 0.000 1.259 94 P CA -0.888 61.826 63.100 -0.642 0.000 0.826 94 P CB 1.307 32.813 31.700 -0.322 0.000 1.064 95 Q N 0.994 120.125 119.800 -1.115 0.000 2.540 95 Q HA 0.246 4.585 4.340 -0.001 0.000 0.256 95 Q C -0.222 175.409 176.000 -0.616 0.000 1.084 95 Q CA 0.337 55.562 55.803 -0.963 0.000 0.956 95 Q CB -0.746 27.122 28.738 -1.450 0.000 1.303 95 Q HN 0.632 nan 8.270 nan 0.000 0.509 96 T N -2.005 112.220 114.554 -0.548 0.000 2.932 96 T HA 0.691 5.041 4.350 -0.001 0.000 0.318 96 T C -0.912 173.500 174.700 -0.480 0.000 1.265 96 T CA -0.780 61.085 62.100 -0.392 0.000 1.036 96 T CB 0.684 69.418 68.868 -0.223 0.000 1.209 96 T HN 0.385 nan 8.240 nan 0.000 0.484 97 F N 0.443 120.282 119.950 -0.185 0.000 2.497 97 F HA 0.770 5.296 4.527 -0.001 0.000 0.331 97 F C 1.246 176.948 175.800 -0.164 0.000 1.060 97 F CA -0.428 57.467 58.000 -0.175 0.000 0.989 97 F CB 1.663 40.513 39.000 -0.250 0.000 1.245 97 F HN 1.023 nan 8.300 nan 0.000 0.486 98 G N -0.336 108.510 108.800 0.077 0.000 2.502 98 G HA2 0.411 4.370 3.960 -0.001 0.000 0.305 98 G HA3 0.411 4.370 3.960 -0.001 0.000 0.305 98 G C 0.898 175.806 174.900 0.015 0.000 1.190 98 G CA -0.344 44.775 45.100 0.032 0.000 0.933 98 G HN 0.910 nan 8.290 nan 0.000 0.503 99 G N -1.040 107.783 108.800 0.039 0.000 2.498 99 G HA2 0.406 4.365 3.960 -0.001 0.000 0.219 99 G HA3 0.406 4.365 3.960 -0.001 0.000 0.219 99 G C 1.088 176.067 174.900 0.132 0.000 1.119 99 G CA 1.085 46.205 45.100 0.033 0.000 0.766 99 G HN 2.046 nan 8.290 nan 0.000 0.552 100 G N -2.141 106.831 108.800 0.286 0.000 2.705 100 G HA2 0.171 4.131 3.960 -0.001 0.000 0.686 100 G HA3 0.171 4.131 3.960 -0.001 0.000 0.686 100 G C -0.509 174.593 174.900 0.337 0.000 1.285 100 G CA -0.343 45.092 45.100 0.559 0.000 0.800 100 G HN 0.714 nan 8.290 nan 0.000 0.611 101 T N 1.581 116.321 114.554 0.309 0.000 2.876 101 T HA 0.649 4.998 4.350 -0.001 0.000 0.289 101 T C -0.108 174.674 174.700 0.138 0.000 1.014 101 T CA -0.687 61.551 62.100 0.230 0.000 0.986 101 T CB 2.077 71.119 68.868 0.291 0.000 1.021 101 T HN 0.685 nan 8.240 nan 0.000 0.458 102 K N 2.674 123.132 120.400 0.098 0.000 2.394 102 K HA 0.522 4.842 4.320 -0.001 0.000 0.260 102 K C -1.323 175.321 176.600 0.073 0.000 0.967 102 K CA -0.827 55.478 56.287 0.030 0.000 0.855 102 K CB 0.984 33.496 32.500 0.019 0.000 1.101 102 K HN 0.353 nan 8.250 nan 0.000 0.433 103 L N 4.180 125.444 121.223 0.069 0.000 2.264 103 L HA 0.335 4.674 4.340 -0.001 0.000 0.289 103 L C -0.944 175.979 176.870 0.088 0.000 1.044 103 L CA 0.372 55.289 54.840 0.128 0.000 0.807 103 L CB 1.036 43.251 42.059 0.258 0.000 1.192 103 L HN 0.625 nan 8.230 nan 0.000 0.425 104 E N 5.196 125.460 120.200 0.107 0.000 2.234 104 E HA 0.331 4.680 4.350 -0.001 0.000 0.266 104 E C -0.523 176.142 176.600 0.108 0.000 0.877 104 E CA -0.684 55.782 56.400 0.110 0.000 0.758 104 E CB 1.996 31.794 29.700 0.164 0.000 1.170 104 E HN 0.556 nan 8.360 nan 0.000 0.415 105 I N 4.144 124.753 120.570 0.064 0.000 3.058 105 I HA -0.086 4.084 4.170 -0.001 0.000 0.316 105 I C 0.584 176.700 176.117 -0.001 0.000 1.173 105 I CA 0.322 61.634 61.300 0.021 0.000 2.135 105 I CB -0.576 37.412 38.000 -0.020 0.000 1.632 105 I HN 0.396 nan 8.210 nan 0.000 1.019 106 L N 7.282 128.525 121.223 0.033 0.000 2.578 106 L HA 0.002 4.341 4.340 -0.001 0.000 0.279 106 L C 0.751 177.442 176.870 -0.298 0.000 1.227 106 L CA 0.525 55.346 54.840 -0.032 0.000 0.900 106 L CB 0.046 42.138 42.059 0.055 0.000 1.144 106 L HN 0.659 nan 8.230 nan 0.000 0.496 107 R N 4.303 124.333 120.500 -0.783 0.000 2.885 107 R HA 0.849 5.188 4.340 -0.001 0.000 0.260 107 R C -1.053 174.891 176.300 -0.593 0.000 1.107 107 R CA -0.717 55.023 56.100 -0.599 0.000 0.978 107 R CB 0.974 30.957 30.300 -0.529 0.000 1.227 107 R HN 0.539 nan 8.270 nan 0.000 0.473 108 A N 1.071 123.714 122.820 -0.296 0.000 2.371 108 A HA 0.233 4.552 4.320 -0.001 0.000 0.257 108 A C -0.618 176.931 177.584 -0.060 0.000 1.089 108 A CA -0.459 51.495 52.037 -0.137 0.000 0.794 108 A CB -0.059 18.899 19.000 -0.070 0.000 1.029 108 A HN 0.704 nan 8.150 nan 0.000 0.488 109 D N 0.499 120.943 120.400 0.073 0.000 2.548 109 D HA 0.332 4.972 4.640 -0.001 0.000 0.231 109 D C 0.162 176.526 176.300 0.107 0.000 1.142 109 D CA 1.720 55.830 54.000 0.184 0.000 0.866 109 D CB 0.450 41.357 40.800 0.178 0.000 1.190 109 D HN 0.746 nan 8.370 nan 0.000 0.469 110 A N 1.079 123.975 122.820 0.126 0.000 2.375 110 A HA 0.649 4.969 4.320 -0.001 0.000 0.295 110 A C -0.264 177.301 177.584 -0.033 0.000 1.066 110 A CA -0.687 51.388 52.037 0.062 0.000 0.722 110 A CB 1.359 20.424 19.000 0.107 0.000 1.206 110 A HN 0.568 nan 8.150 nan 0.000 0.435 111 A N 4.589 127.379 122.820 -0.050 0.000 2.488 111 A HA 0.596 4.916 4.320 -0.001 0.000 0.249 111 A C -2.066 175.505 177.584 -0.021 0.000 1.083 111 A CA -0.936 51.042 52.037 -0.100 0.000 0.768 111 A CB -0.414 18.558 19.000 -0.047 0.000 1.017 111 A HN 0.602 nan 8.150 nan 0.000 0.496 112 P HA 0.170 nan 4.420 nan 0.000 0.275 112 P C -0.515 176.814 177.300 0.048 0.000 1.227 112 P CA 0.057 63.199 63.100 0.071 0.000 0.781 112 P CB 0.758 32.349 31.700 -0.181 0.000 0.906 113 T N 2.484 117.103 114.554 0.107 0.000 2.728 113 T HA 0.257 4.607 4.350 -0.001 0.000 0.296 113 T C 0.240 174.991 174.700 0.085 0.000 0.940 113 T CA -0.320 61.825 62.100 0.075 0.000 1.013 113 T CB 0.326 69.243 68.868 0.080 0.000 0.912 113 T HN 0.109 nan 8.240 nan 0.000 0.484 114 V N 3.623 123.564 119.914 0.046 0.000 2.350 114 V HA 0.480 4.599 4.120 -0.001 0.000 0.276 114 V C 0.311 176.440 176.094 0.058 0.000 1.028 114 V CA -0.514 61.814 62.300 0.046 0.000 0.860 114 V CB 1.427 33.237 31.823 -0.022 0.000 0.990 114 V HN 0.869 nan 8.190 nan 0.000 0.453 115 S N 5.887 121.676 115.700 0.148 0.000 2.640 115 S HA 0.629 5.099 4.470 -0.001 0.000 0.320 115 S C -0.668 173.969 174.600 0.061 0.000 1.097 115 S CA -0.448 57.801 58.200 0.081 0.000 1.092 115 S CB 0.688 64.041 63.200 0.255 0.000 0.988 115 S HN 0.656 nan 8.310 nan 0.000 0.470 116 I N 4.629 125.088 120.570 -0.184 0.000 2.488 116 I HA 0.616 4.786 4.170 -0.001 0.000 0.299 116 I C -1.571 174.303 176.117 -0.405 0.000 0.984 116 I CA -0.880 60.383 61.300 -0.062 0.000 1.250 116 I CB 0.831 38.863 38.000 0.054 0.000 1.389 116 I HN 0.548 nan 8.210 nan 0.000 0.488 117 F N 5.935 125.774 119.950 -0.185 0.000 2.547 117 F HA 0.504 5.030 4.527 -0.000 0.000 0.316 117 F C -2.416 173.066 175.800 -0.531 0.000 1.121 117 F CA -2.609 55.186 58.000 -0.341 0.000 0.911 117 F CB 1.231 40.054 39.000 -0.293 0.000 1.179 117 F HN 0.209 nan 8.300 nan 0.000 0.443 118 P HA 0.227 nan 4.420 nan 0.000 0.280 118 P C -2.456 174.668 177.300 -0.294 0.000 1.244 118 P CA -1.219 61.418 63.100 -0.771 0.000 0.784 118 P CB 0.141 31.364 31.700 -0.795 0.000 0.913 119 P HA -0.077 nan 4.420 nan 0.000 0.263 119 P C -0.070 177.140 177.300 -0.149 0.000 1.175 119 P CA 0.425 63.364 63.100 -0.269 0.000 0.761 119 P CB 0.131 31.550 31.700 -0.467 0.000 0.794 120 S N 1.430 117.058 115.700 -0.120 0.000 2.559 120 S HA -0.013 4.457 4.470 -0.001 0.000 0.282 120 S C 1.625 176.202 174.600 -0.038 0.000 1.336 120 S CA 0.093 58.253 58.200 -0.067 0.000 1.037 120 S CB -0.080 63.081 63.200 -0.065 0.000 0.853 120 S HN 0.595 nan 8.310 nan 0.000 0.523 121 S N 1.365 117.058 115.700 -0.012 0.000 2.383 121 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 121 S C 1.366 175.966 174.600 0.001 0.000 1.026 121 S CA 1.069 59.275 58.200 0.010 0.000 0.981 121 S CB -0.742 62.468 63.200 0.016 0.000 0.818 121 S HN 0.801 nan 8.310 nan 0.000 0.472 122 E N 1.456 121.649 120.200 -0.011 0.000 2.110 122 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 122 E C 2.262 178.850 176.600 -0.021 0.000 0.988 122 E CA 1.353 57.745 56.400 -0.013 0.000 0.804 122 E CB -0.293 29.397 29.700 -0.017 0.000 0.745 122 E HN 0.750 nan 8.360 nan 0.000 0.458 123 Q N 0.365 120.143 119.800 -0.037 0.000 2.123 123 Q HA -0.098 4.242 4.340 -0.001 0.000 0.199 123 Q C 2.048 178.027 176.000 -0.035 0.000 0.966 123 Q CA 0.740 56.514 55.803 -0.048 0.000 0.845 123 Q CB 0.016 28.705 28.738 -0.081 0.000 0.907 123 Q HN 0.329 nan 8.270 nan 0.000 0.439 124 L N 0.469 121.679 121.223 -0.021 0.000 2.265 124 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 124 L C 1.009 177.892 176.870 0.022 0.000 1.117 124 L CA 0.838 55.688 54.840 0.016 0.000 0.782 124 L CB -0.096 42.002 42.059 0.064 0.000 0.914 124 L HN 0.110 nan 8.230 nan 0.000 0.441 125 T N -0.290 114.270 114.554 0.010 0.000 4.099 125 T HA 0.133 4.483 4.350 -0.001 0.000 0.223 125 T C 0.718 175.419 174.700 0.002 0.000 0.968 125 T CA 0.657 62.763 62.100 0.009 0.000 0.966 125 T CB -0.323 68.549 68.868 0.006 0.000 1.328 125 T HN 0.489 nan 8.240 nan 0.000 0.783 126 S N -1.324 114.377 115.700 0.002 0.000 4.183 126 S HA 0.284 4.754 4.470 -0.001 0.000 0.088 126 S C 1.344 175.943 174.600 -0.003 0.000 0.846 126 S CA 0.170 58.368 58.200 -0.003 0.000 1.052 126 S CB -0.849 62.345 63.200 -0.011 0.000 0.789 126 S HN 0.834 nan 8.310 nan 0.000 0.745 127 G N 0.644 109.448 108.800 0.006 0.000 2.267 127 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.257 127 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.257 127 G C 0.809 175.710 174.900 0.002 0.000 0.998 127 G CA 0.127 45.234 45.100 0.011 0.000 0.620 127 G HN 1.717 nan 8.290 nan 0.000 0.529 128 G N -0.296 108.492 108.800 -0.020 0.000 2.476 128 G HA2 0.710 4.670 3.960 -0.001 0.000 0.269 128 G HA3 0.710 4.670 3.960 -0.001 0.000 0.269 128 G C -0.019 174.831 174.900 -0.083 0.000 1.195 128 G CA 0.386 45.456 45.100 -0.050 0.000 0.843 128 G HN 1.725 nan 8.290 nan 0.000 0.545 129 A N 1.103 123.837 122.820 -0.143 0.000 2.839 129 A HA 0.596 4.916 4.320 -0.001 0.000 0.303 129 A C -0.176 177.200 177.584 -0.347 0.000 1.181 129 A CA -0.445 51.416 52.037 -0.293 0.000 0.808 129 A CB 0.732 19.542 19.000 -0.317 0.000 1.391 129 A HN 0.626 nan 8.150 nan 0.000 0.433 130 S N 0.951 116.467 115.700 -0.308 0.000 2.422 130 S HA 0.419 4.888 4.470 -0.001 0.000 0.298 130 S C 0.083 174.490 174.600 -0.321 0.000 1.118 130 S CA -0.327 57.699 58.200 -0.289 0.000 1.083 130 S CB 1.121 64.193 63.200 -0.213 0.000 0.971 130 S HN 0.588 nan 8.310 nan 0.000 0.478 131 V N 5.585 125.288 119.914 -0.352 0.000 2.284 131 V HA 0.198 4.317 4.120 -0.001 0.000 0.260 131 V C 0.167 176.219 176.094 -0.070 0.000 1.084 131 V CA -0.512 61.651 62.300 -0.228 0.000 0.894 131 V CB 0.391 32.062 31.823 -0.253 0.000 1.119 131 V HN 0.650 nan 8.190 nan 0.000 0.484 132 V N 3.588 123.463 119.914 -0.065 0.000 2.775 132 V HA 0.291 4.410 4.120 -0.001 0.000 0.299 132 V C 0.289 176.459 176.094 0.127 0.000 1.062 132 V CA -0.269 61.974 62.300 -0.095 0.000 1.063 132 V CB 1.468 33.000 31.823 -0.485 0.000 0.994 132 V HN 0.929 nan 8.190 nan 0.000 0.483 133 c N 6.331 125.010 118.600 0.132 0.000 2.620 133 c HA 0.620 5.189 4.570 -0.001 0.000 0.356 133 c C -0.679 173.478 174.090 0.113 0.000 1.082 133 c CA -0.818 55.596 56.329 0.141 0.000 1.293 133 c CB -0.417 42.082 42.510 -0.017 0.000 1.836 133 c HN 0.641 nan 8.230 nan 0.000 0.453 134 F N 4.915 124.979 119.950 0.189 0.000 2.371 134 F HA 0.652 5.179 4.527 -0.001 0.000 0.329 134 F C 0.534 176.374 175.800 0.067 0.000 1.107 134 F CA -0.976 57.093 58.000 0.115 0.000 1.137 134 F CB 0.923 40.027 39.000 0.174 0.000 1.214 134 F HN 0.374 nan 8.300 nan 0.000 0.536 135 L N 3.046 124.433 121.223 0.275 0.000 2.490 135 L HA 0.326 4.666 4.340 -0.001 0.000 0.256 135 L C -0.904 176.182 176.870 0.359 0.000 1.089 135 L CA -0.283 54.661 54.840 0.174 0.000 0.916 135 L CB 0.699 42.745 42.059 -0.021 0.000 1.188 135 L HN 0.596 nan 8.230 nan 0.000 0.476 136 N N 3.339 122.197 118.700 0.263 0.000 2.455 136 N HA 0.280 5.019 4.740 -0.001 0.000 0.280 136 N C -0.551 175.114 175.510 0.258 0.000 1.055 136 N CA -0.677 52.494 53.050 0.202 0.000 0.961 136 N CB 0.659 39.179 38.487 0.054 0.000 1.121 136 N HN 0.445 nan 8.380 nan 0.000 0.476 137 N N 1.967 120.746 118.700 0.131 0.000 2.501 137 N HA -0.201 4.538 4.740 -0.001 0.000 0.291 137 N C -1.548 174.065 175.510 0.171 0.000 1.304 137 N CA 0.999 54.075 53.050 0.042 0.000 0.686 137 N CB -1.028 37.479 38.487 0.034 0.000 0.924 137 N HN 0.455 nan 8.380 nan 0.000 0.533 138 F N -0.403 119.642 119.950 0.158 0.000 2.631 138 F HA 0.771 5.297 4.527 -0.001 0.000 0.308 138 F C -1.283 174.753 175.800 0.393 0.000 1.097 138 F CA -1.256 56.854 58.000 0.183 0.000 0.952 138 F CB 1.297 40.383 39.000 0.143 0.000 1.307 138 F HN 0.109 nan 8.300 nan 0.000 0.450 139 Y N 2.966 123.525 120.300 0.432 0.000 2.513 139 Y HA 0.610 5.160 4.550 -0.001 0.000 0.340 139 Y C -2.791 173.446 175.900 0.561 0.000 1.055 139 Y CA -2.359 56.010 58.100 0.449 0.000 1.020 139 Y CB 2.787 41.356 38.460 0.182 0.000 1.301 139 Y HN 0.528 nan 8.280 nan 0.000 0.453 140 P HA 0.061 nan 4.420 nan 0.000 0.288 140 P C -0.380 176.923 177.300 0.005 0.000 1.291 140 P CA 0.116 63.074 63.100 -0.237 0.000 0.766 140 P CB 1.025 32.661 31.700 -0.106 0.000 1.242 141 K N -1.037 119.200 120.400 -0.272 0.000 2.217 141 K HA 0.012 4.331 4.320 -0.001 0.000 0.202 141 K C 0.218 176.817 176.600 -0.001 0.000 1.051 141 K CA 0.656 56.752 56.287 -0.319 0.000 0.952 141 K CB -0.618 31.195 32.500 -1.145 0.000 0.736 141 K HN 0.293 nan 8.250 nan 0.000 0.453 142 D N 1.865 122.182 120.400 -0.139 0.000 2.472 142 D HA 0.100 4.739 4.640 -0.001 0.000 0.248 142 D C -0.357 175.854 176.300 -0.147 0.000 1.174 142 D CA 0.826 54.752 54.000 -0.123 0.000 0.883 142 D CB 0.775 41.478 40.800 -0.162 0.000 1.149 142 D HN 0.213 nan 8.370 nan 0.000 0.488 143 I N 2.160 122.744 120.570 0.022 0.000 2.787 143 I HA 0.131 4.301 4.170 -0.001 0.000 0.294 143 I C -1.592 174.559 176.117 0.057 0.000 1.365 143 I CA -0.680 60.594 61.300 -0.042 0.000 1.029 143 I CB 1.975 39.867 38.000 -0.180 0.000 1.313 143 I HN 0.083 nan 8.210 nan 0.000 0.431 144 N N 5.787 124.482 118.700 -0.007 0.000 2.443 144 N HA 0.396 5.136 4.740 -0.001 0.000 0.269 144 N C -1.295 174.193 175.510 -0.037 0.000 0.985 144 N CA -0.196 52.866 53.050 0.020 0.000 0.921 144 N CB 2.835 41.331 38.487 0.016 0.000 1.195 144 N HN 0.318 nan 8.380 nan 0.000 0.492 145 V N 2.748 122.640 119.914 -0.037 0.000 2.612 145 V HA 0.542 4.662 4.120 -0.001 0.000 0.301 145 V C -0.477 175.576 176.094 -0.068 0.000 1.046 145 V CA -0.380 61.849 62.300 -0.117 0.000 0.946 145 V CB 1.458 33.188 31.823 -0.155 0.000 1.003 145 V HN 0.648 nan 8.190 nan 0.000 0.459 146 K N 5.677 125.987 120.400 -0.149 0.000 2.588 146 K HA 0.297 4.617 4.320 -0.001 0.000 0.250 146 K C -2.000 174.533 176.600 -0.113 0.000 0.972 146 K CA -0.603 55.659 56.287 -0.042 0.000 0.821 146 K CB 1.237 33.728 32.500 -0.015 0.000 1.249 146 K HN 0.645 nan 8.250 nan 0.000 0.442 147 W N 2.823 124.131 121.300 0.014 0.000 2.375 147 W HA 0.438 5.098 4.660 -0.001 0.000 0.336 147 W C -0.067 176.455 176.519 0.006 0.000 1.160 147 W CA -0.450 56.910 57.345 0.024 0.000 1.266 147 W CB 1.183 30.667 29.460 0.040 0.000 1.195 147 W HN 0.320 nan 8.180 nan 0.000 0.599 148 K N 3.125 123.680 120.400 0.259 0.000 2.690 148 K HA 0.349 4.669 4.320 -0.001 0.000 0.243 148 K C -0.974 175.649 176.600 0.037 0.000 0.982 148 K CA -0.540 55.809 56.287 0.103 0.000 0.955 148 K CB 1.184 33.702 32.500 0.030 0.000 1.185 148 K HN 0.339 nan 8.250 nan 0.000 0.467 149 I N 3.041 123.581 120.570 -0.050 0.000 2.416 149 I HA -0.028 4.141 4.170 -0.001 0.000 0.288 149 I C 0.257 176.175 176.117 -0.330 0.000 1.051 149 I CA 0.166 61.287 61.300 -0.298 0.000 1.375 149 I CB 0.654 38.409 38.000 -0.408 0.000 1.407 149 I HN 0.681 nan 8.210 nan 0.000 0.516 150 D N 5.806 125.967 120.400 -0.399 0.000 2.713 150 D HA -0.202 4.438 4.640 -0.001 0.000 0.231 150 D C 0.918 177.133 176.300 -0.142 0.000 1.173 150 D CA 1.439 55.294 54.000 -0.241 0.000 0.628 150 D CB -0.843 39.864 40.800 -0.155 0.000 1.033 150 D HN 1.125 nan 8.370 nan 0.000 0.419 151 G N -0.690 108.037 108.800 -0.121 0.000 2.256 151 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.272 151 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.272 151 G C 0.046 174.914 174.900 -0.054 0.000 1.076 151 G CA 0.759 45.817 45.100 -0.070 0.000 0.882 151 G HN 0.859 nan 8.290 nan 0.000 0.497 152 S N -1.517 114.150 115.700 -0.055 0.000 2.570 152 S HA 0.599 5.069 4.470 -0.001 0.000 0.270 152 S C 0.144 174.738 174.600 -0.010 0.000 1.149 152 S CA 0.221 58.400 58.200 -0.034 0.000 0.837 152 S CB 1.662 64.834 63.200 -0.046 0.000 1.124 152 S HN 0.776 nan 8.310 nan 0.000 0.465 153 E N 1.284 121.488 120.200 0.007 0.000 2.589 153 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 153 E C -0.311 176.314 176.600 0.042 0.000 1.387 153 E CA 0.808 57.227 56.400 0.033 0.000 1.155 153 E CB 0.299 30.015 29.700 0.027 0.000 0.967 153 E HN 0.560 nan 8.360 nan 0.000 0.529 154 R N -0.409 120.132 120.500 0.068 0.000 6.214 154 R HA 0.055 4.395 4.340 -0.001 0.000 0.254 154 R C -1.527 174.826 176.300 0.089 0.000 0.907 154 R CA 0.262 56.399 56.100 0.062 0.000 1.634 154 R CB -0.822 29.514 30.300 0.060 0.000 1.185 154 R HN 0.622 nan 8.270 nan 0.000 0.764 155 Q N 1.376 121.206 119.800 0.051 0.000 2.081 155 Q HA 0.350 4.690 4.340 -0.001 0.000 0.220 155 Q C -0.669 175.342 176.000 0.018 0.000 0.775 155 Q CA -0.302 55.536 55.803 0.057 0.000 0.983 155 Q CB 0.893 29.669 28.738 0.063 0.000 1.188 155 Q HN 0.544 nan 8.270 nan 0.000 0.458 156 N N 0.361 119.059 118.700 -0.004 0.000 2.444 156 N HA 0.421 5.161 4.740 -0.001 0.000 0.271 156 N C 0.632 176.109 175.510 -0.054 0.000 1.069 156 N CA 0.796 53.835 53.050 -0.017 0.000 0.965 156 N CB 1.316 39.798 38.487 -0.008 0.000 1.092 156 N HN 0.247 nan 8.380 nan 0.000 0.476 157 G N 0.115 108.882 108.800 -0.055 0.000 2.217 157 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 157 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 157 G C -0.016 174.807 174.900 -0.129 0.000 0.990 157 G CA -0.117 44.931 45.100 -0.088 0.000 0.627 157 G HN 0.494 nan 8.290 nan 0.000 0.522 158 V N 2.031 121.870 119.914 -0.124 0.000 2.555 158 V HA 0.573 4.693 4.120 -0.001 0.000 0.286 158 V C 0.653 176.730 176.094 -0.027 0.000 1.044 158 V CA 0.223 62.447 62.300 -0.127 0.000 1.026 158 V CB 1.410 33.202 31.823 -0.051 0.000 0.981 158 V HN 0.336 nan 8.190 nan 0.000 0.480 159 L N 5.623 126.836 121.223 -0.017 0.000 2.438 159 L HA 0.584 4.924 4.340 -0.001 0.000 0.270 159 L C -0.697 176.190 176.870 0.028 0.000 0.972 159 L CA -0.621 54.230 54.840 0.018 0.000 0.831 159 L CB 2.191 44.248 42.059 -0.003 0.000 1.273 159 L HN 0.579 nan 8.230 nan 0.000 0.405 160 N N 1.381 120.097 118.700 0.025 0.000 2.404 160 N HA 0.578 5.318 4.740 -0.001 0.000 0.297 160 N C -1.000 174.478 175.510 -0.054 0.000 1.163 160 N CA -0.517 52.470 53.050 -0.106 0.000 0.864 160 N CB 2.378 40.688 38.487 -0.294 0.000 1.247 160 N HN 0.430 nan 8.380 nan 0.000 0.510 161 S N 0.452 116.049 115.700 -0.171 0.000 2.649 161 S HA 0.386 4.855 4.470 -0.001 0.000 0.274 161 S C -1.626 172.982 174.600 0.013 0.000 1.176 161 S CA -0.776 57.464 58.200 0.066 0.000 0.988 161 S CB 0.433 63.682 63.200 0.080 0.000 1.071 161 S HN 0.417 nan 8.310 nan 0.000 0.478 162 W N 3.488 124.834 121.300 0.076 0.000 2.375 162 W HA 0.358 5.018 4.660 -0.001 0.000 0.336 162 W C 0.909 177.463 176.519 0.059 0.000 1.160 162 W CA -0.693 56.701 57.345 0.082 0.000 1.266 162 W CB 1.679 31.161 29.460 0.036 0.000 1.195 162 W HN 0.742 nan 8.180 nan 0.000 0.599 163 T N -1.298 113.421 114.554 0.275 0.000 2.849 163 T HA 0.143 4.493 4.350 -0.001 0.000 0.276 163 T C -0.505 174.323 174.700 0.212 0.000 0.971 163 T CA -0.640 61.564 62.100 0.174 0.000 0.949 163 T CB 1.635 70.561 68.868 0.098 0.000 1.093 163 T HN 0.169 nan 8.240 nan 0.000 0.545 164 D N 0.008 120.498 120.400 0.150 0.000 2.175 164 D HA 0.133 4.773 4.640 -0.001 0.000 0.248 164 D C -0.045 176.352 176.300 0.162 0.000 1.047 164 D CA -0.472 53.627 54.000 0.167 0.000 0.883 164 D CB 1.195 42.047 40.800 0.085 0.000 1.180 164 D HN 0.628 nan 8.370 nan 0.000 0.438 165 Q N 2.108 122.051 119.800 0.238 0.000 3.002 165 Q HA -0.172 4.168 4.340 -0.001 0.000 0.384 165 Q C -0.320 175.607 176.000 -0.123 0.000 1.084 165 Q CA 0.471 56.183 55.803 -0.152 0.000 1.189 165 Q CB 0.409 29.015 28.738 -0.220 0.000 1.072 165 Q HN 0.419 nan 8.270 nan 0.000 0.443 166 D N 2.133 122.426 120.400 -0.178 0.000 2.450 166 D HA -0.058 4.582 4.640 -0.001 0.000 0.247 166 D C 0.975 177.220 176.300 -0.093 0.000 1.162 166 D CA 0.709 54.643 54.000 -0.110 0.000 0.879 166 D CB 0.942 41.673 40.800 -0.115 0.000 1.163 166 D HN 0.668 nan 8.370 nan 0.000 0.472 167 S N 4.417 120.081 115.700 -0.060 0.000 2.365 167 S HA -0.252 4.218 4.470 -0.001 0.000 0.225 167 S C 1.422 175.995 174.600 -0.045 0.000 1.039 167 S CA 1.059 59.232 58.200 -0.045 0.000 1.033 167 S CB -0.019 63.161 63.200 -0.033 0.000 0.887 167 S HN 0.548 nan 8.310 nan 0.000 0.447 168 K N 1.907 122.279 120.400 -0.048 0.000 2.051 168 K HA 0.025 4.345 4.320 -0.001 0.000 0.212 168 K C 1.829 178.394 176.600 -0.058 0.000 1.032 168 K CA 1.107 57.368 56.287 -0.044 0.000 0.982 168 K CB -0.696 31.782 32.500 -0.037 0.000 1.002 168 K HN 0.550 nan 8.250 nan 0.000 0.452 169 D N 0.673 121.036 120.400 -0.062 0.000 2.411 169 D HA -0.093 4.546 4.640 -0.001 0.000 0.226 169 D C -0.224 176.016 176.300 -0.100 0.000 0.988 169 D CA 0.557 54.514 54.000 -0.071 0.000 0.938 169 D CB -0.235 40.529 40.800 -0.060 0.000 0.883 169 D HN 0.065 nan 8.370 nan 0.000 0.525 170 S N -0.731 114.898 115.700 -0.117 0.000 3.462 170 S HA -0.235 4.235 4.470 -0.001 0.000 0.370 170 S C 0.570 175.046 174.600 -0.207 0.000 1.028 170 S CA 1.008 59.113 58.200 -0.159 0.000 1.119 170 S CB -2.253 60.875 63.200 -0.120 0.000 0.906 170 S HN 0.845 nan 8.310 nan 0.000 0.471 171 T N -1.777 112.640 114.554 -0.230 0.000 2.910 171 T HA 0.753 5.102 4.350 -0.001 0.000 0.279 171 T C -0.334 174.066 174.700 -0.501 0.000 0.989 171 T CA -0.703 61.253 62.100 -0.241 0.000 0.968 171 T CB 1.085 69.882 68.868 -0.119 0.000 1.135 171 T HN 0.190 nan 8.240 nan 0.000 0.562 172 Y N -0.629 119.445 120.300 -0.376 0.000 2.509 172 Y HA 0.620 5.170 4.550 -0.001 0.000 0.341 172 Y C 0.207 175.591 175.900 -0.860 0.000 1.038 172 Y CA -0.925 56.850 58.100 -0.541 0.000 1.089 172 Y CB 2.718 40.835 38.460 -0.571 0.000 1.241 172 Y HN 0.737 nan 8.280 nan 0.000 0.468 173 S N 3.976 119.565 115.700 -0.186 0.000 2.575 173 S HA 0.561 5.031 4.470 -0.001 0.000 0.278 173 S C -1.320 173.380 174.600 0.166 0.000 1.139 173 S CA -0.810 57.407 58.200 0.029 0.000 0.954 173 S CB 1.644 64.842 63.200 -0.003 0.000 1.054 173 S HN 0.600 nan 8.310 nan 0.000 0.483 174 M N 3.431 123.192 119.600 0.269 0.000 2.386 174 M HA 0.559 5.039 4.480 -0.001 0.000 0.293 174 M C -1.091 175.182 176.300 -0.045 0.000 1.120 174 M CA -0.416 54.843 55.300 -0.068 0.000 0.909 174 M CB 2.009 34.211 32.600 -0.663 0.000 1.661 174 M HN 0.726 nan 8.290 nan 0.000 0.452 175 S N 2.804 118.476 115.700 -0.046 0.000 2.549 175 S HA 0.710 5.180 4.470 -0.001 0.000 0.297 175 S C -0.637 173.954 174.600 -0.015 0.000 1.115 175 S CA -0.607 57.659 58.200 0.110 0.000 1.059 175 S CB 1.750 65.120 63.200 0.284 0.000 1.046 175 S HN 0.723 nan 8.310 nan 0.000 0.506 176 S N 1.596 117.346 115.700 0.082 0.000 2.552 176 S HA 0.630 5.099 4.470 -0.001 0.000 0.314 176 S C -1.063 173.729 174.600 0.321 0.000 1.099 176 S CA -0.523 57.787 58.200 0.182 0.000 1.070 176 S CB 0.731 64.089 63.200 0.262 0.000 0.998 176 S HN 0.821 nan 8.310 nan 0.000 0.474 177 T N 5.543 120.176 114.554 0.132 0.000 2.833 177 T HA 0.365 4.715 4.350 -0.001 0.000 0.297 177 T C -0.761 173.790 174.700 -0.249 0.000 1.015 177 T CA -0.480 61.602 62.100 -0.031 0.000 0.963 177 T CB 0.921 69.742 68.868 -0.078 0.000 0.955 177 T HN 0.525 nan 8.240 nan 0.000 0.449 178 L N 4.371 125.228 121.223 -0.610 0.000 2.283 178 L HA 0.476 4.816 4.340 -0.001 0.000 0.287 178 L C -0.065 176.535 176.870 -0.450 0.000 1.073 178 L CA 0.284 54.679 54.840 -0.741 0.000 0.822 178 L CB 0.196 41.438 42.059 -1.363 0.000 1.186 178 L HN 0.566 nan 8.230 nan 0.000 0.436 179 T N 6.585 120.964 114.554 -0.291 0.000 2.837 179 T HA 0.699 5.049 4.350 -0.001 0.000 0.285 179 T C -0.126 174.481 174.700 -0.155 0.000 0.984 179 T CA -0.333 61.641 62.100 -0.209 0.000 1.049 179 T CB 0.971 69.752 68.868 -0.146 0.000 0.947 179 T HN 0.503 nan 8.240 nan 0.000 0.472 180 L N 1.464 122.609 121.223 -0.130 0.000 2.397 180 L HA 0.607 4.946 4.340 -0.001 0.000 0.251 180 L C 0.229 177.089 176.870 -0.016 0.000 1.064 180 L CA -1.388 53.425 54.840 -0.045 0.000 0.859 180 L CB 2.269 44.339 42.059 0.017 0.000 1.468 180 L HN 0.630 nan 8.230 nan 0.000 0.411 181 T N -3.044 111.532 114.554 0.037 0.000 2.845 181 T HA 0.182 4.532 4.350 -0.001 0.000 0.288 181 T C 0.741 175.497 174.700 0.094 0.000 0.980 181 T CA -0.725 61.401 62.100 0.042 0.000 1.071 181 T CB 1.872 70.764 68.868 0.040 0.000 0.941 181 T HN 0.684 nan 8.240 nan 0.000 0.487 182 K N 1.343 121.793 120.400 0.083 0.000 2.144 182 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 182 K C 1.100 177.798 176.600 0.163 0.000 1.047 182 K CA 2.200 58.575 56.287 0.145 0.000 0.927 182 K CB -0.158 32.398 32.500 0.094 0.000 0.716 182 K HN 0.661 nan 8.250 nan 0.000 0.454 183 D N 0.080 120.538 120.400 0.097 0.000 2.091 183 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 183 D C 1.862 178.207 176.300 0.074 0.000 0.980 183 D CA 1.112 55.149 54.000 0.061 0.000 0.831 183 D CB -0.339 40.480 40.800 0.032 0.000 0.987 183 D HN 0.306 nan 8.370 nan 0.000 0.460 184 E N 0.506 120.769 120.200 0.106 0.000 2.086 184 E HA -0.258 4.091 4.350 -0.001 0.000 0.200 184 E C 2.105 178.868 176.600 0.272 0.000 1.012 184 E CA 1.212 57.701 56.400 0.149 0.000 0.812 184 E CB -0.640 29.147 29.700 0.144 0.000 0.743 184 E HN 0.361 nan 8.360 nan 0.000 0.453 185 Y N 1.355 121.747 120.300 0.153 0.000 2.060 185 Y HA -0.143 4.407 4.550 -0.000 0.000 0.276 185 Y C 2.057 178.100 175.900 0.240 0.000 1.127 185 Y CA 2.455 60.692 58.100 0.229 0.000 1.104 185 Y CB -0.888 37.616 38.460 0.073 0.000 0.983 185 Y HN 0.137 nan 8.280 nan 0.000 0.483 186 E N 0.096 120.221 120.200 -0.125 0.000 2.301 186 E HA -0.270 4.080 4.350 -0.001 0.000 0.202 186 E C 1.597 178.086 176.600 -0.185 0.000 1.017 186 E CA 1.399 57.651 56.400 -0.245 0.000 0.831 186 E CB -0.287 29.362 29.700 -0.085 0.000 0.742 186 E HN 0.584 nan 8.360 nan 0.000 0.491 187 R N 0.257 120.656 120.500 -0.169 0.000 2.423 187 R HA 0.088 4.427 4.340 -0.001 0.000 0.248 187 R C -0.070 175.890 176.300 -0.566 0.000 1.019 187 R CA 0.189 56.099 56.100 -0.316 0.000 1.119 187 R CB 0.055 30.157 30.300 -0.330 0.000 1.176 187 R HN 0.085 nan 8.270 nan 0.000 0.526 188 H N -0.863 118.140 119.070 -0.112 0.000 2.990 188 H HA 0.252 4.808 4.556 -0.001 0.000 0.343 188 H C -0.632 174.557 175.328 -0.233 0.000 1.270 188 H CA -0.901 55.033 56.048 -0.190 0.000 1.118 188 H CB 1.975 31.578 29.762 -0.265 0.000 1.861 188 H HN 0.056 nan 8.280 nan 0.000 0.544 189 N N -0.631 117.969 118.700 -0.166 0.000 3.046 189 N HA -0.045 4.694 4.740 -0.001 0.000 0.240 189 N C 0.040 175.361 175.510 -0.316 0.000 1.017 189 N CA 0.078 53.023 53.050 -0.176 0.000 1.126 189 N CB 0.661 39.081 38.487 -0.112 0.000 1.642 189 N HN 0.314 nan 8.380 nan 0.000 0.548 190 S N 0.049 115.542 115.700 -0.345 0.000 2.488 190 S HA 0.114 4.584 4.470 -0.001 0.000 0.278 190 S C -1.325 172.956 174.600 -0.530 0.000 1.259 190 S CA -0.107 57.890 58.200 -0.338 0.000 1.061 190 S CB -0.236 62.840 63.200 -0.206 0.000 0.910 190 S HN 0.290 nan 8.310 nan 0.000 0.491 191 Y N 3.406 123.529 120.300 -0.294 0.000 2.646 191 Y HA 0.265 4.814 4.550 -0.001 0.000 0.334 191 Y C 0.817 176.723 175.900 0.011 0.000 1.004 191 Y CA -0.775 57.240 58.100 -0.142 0.000 1.301 191 Y CB 1.310 39.607 38.460 -0.271 0.000 1.093 191 Y HN 0.775 nan 8.280 nan 0.000 0.530 192 T N -1.103 113.544 114.554 0.156 0.000 2.928 192 T HA 0.462 4.812 4.350 -0.001 0.000 0.284 192 T C -0.531 174.165 174.700 -0.007 0.000 1.008 192 T CA -0.633 61.515 62.100 0.079 0.000 1.057 192 T CB 1.612 70.484 68.868 0.005 0.000 1.018 192 T HN 0.608 nan 8.240 nan 0.000 0.493 193 c N 3.363 121.851 118.600 -0.188 0.000 2.356 193 c HA 0.518 5.088 4.570 -0.001 0.000 0.324 193 c C -0.295 173.591 174.090 -0.339 0.000 1.167 193 c CA -0.482 55.526 56.329 -0.535 0.000 1.420 193 c CB -0.624 41.499 42.510 -0.646 0.000 2.036 193 c HN 1.015 nan 8.230 nan 0.000 0.435 194 E N 3.428 123.440 120.200 -0.314 0.000 2.156 194 E HA 0.594 4.944 4.350 -0.001 0.000 0.279 194 E C -0.406 176.079 176.600 -0.192 0.000 0.965 194 E CA -0.153 56.133 56.400 -0.191 0.000 0.789 194 E CB 1.790 31.420 29.700 -0.118 0.000 1.098 194 E HN 0.811 nan 8.360 nan 0.000 0.397 195 A N 2.961 125.691 122.820 -0.149 0.000 2.318 195 A HA 0.506 4.826 4.320 -0.001 0.000 0.317 195 A C -0.449 177.086 177.584 -0.082 0.000 1.159 195 A CA -0.569 51.385 52.037 -0.138 0.000 0.799 195 A CB 1.274 20.177 19.000 -0.161 0.000 1.194 195 A HN 0.473 nan 8.150 nan 0.000 0.479 196 T N 3.289 117.806 114.554 -0.061 0.000 2.791 196 T HA 0.516 4.866 4.350 -0.001 0.000 0.288 196 T C -0.849 173.861 174.700 0.017 0.000 0.999 196 T CA -0.134 61.956 62.100 -0.015 0.000 0.952 196 T CB 0.284 69.143 68.868 -0.014 0.000 0.938 196 T HN 0.715 nan 8.240 nan 0.000 0.444 197 H N 2.074 121.108 119.070 -0.060 0.000 2.895 197 H HA 0.397 4.953 4.556 -0.001 0.000 0.373 197 H C 0.882 176.218 175.328 0.013 0.000 1.174 197 H CA -0.913 55.114 56.048 -0.034 0.000 1.144 197 H CB 1.999 31.716 29.762 -0.075 0.000 1.793 197 H HN 0.552 nan 8.280 nan 0.000 0.551 198 K N 1.133 121.744 120.400 0.352 0.000 2.052 198 K HA -0.218 4.102 4.320 -0.001 0.000 0.215 198 K C 1.300 178.080 176.600 0.301 0.000 1.053 198 K CA 2.822 59.287 56.287 0.296 0.000 0.934 198 K CB -0.457 32.188 32.500 0.241 0.000 0.717 198 K HN 0.755 nan 8.250 nan 0.000 0.450 199 T N -1.605 113.175 114.554 0.378 0.000 2.932 199 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 199 T C 0.924 175.661 174.700 0.061 0.000 1.131 199 T CA 1.142 63.298 62.100 0.094 0.000 1.107 199 T CB -0.262 68.529 68.868 -0.128 0.000 0.824 199 T HN 0.220 nan 8.240 nan 0.000 0.552 200 S N -2.296 113.454 115.700 0.083 0.000 2.550 200 S HA 0.494 4.964 4.470 -0.001 0.000 0.270 200 S C 0.582 175.210 174.600 0.047 0.000 1.145 200 S CA -0.282 57.945 58.200 0.046 0.000 0.852 200 S CB 1.701 64.915 63.200 0.022 0.000 1.119 200 S HN 0.089 nan 8.310 nan 0.000 0.465 201 T N 1.615 116.187 114.554 0.031 0.000 2.939 201 T HA 0.175 4.525 4.350 -0.001 0.000 0.254 201 T C 0.643 175.352 174.700 0.016 0.000 1.041 201 T CA 1.145 63.259 62.100 0.025 0.000 1.142 201 T CB -0.273 68.607 68.868 0.020 0.000 0.874 201 T HN 0.800 nan 8.240 nan 0.000 0.452 202 S N 3.483 119.189 115.700 0.010 0.000 2.430 202 S HA 0.483 4.953 4.470 -0.001 0.000 0.289 202 S C -2.592 172.007 174.600 -0.003 0.000 1.143 202 S CA -1.477 56.724 58.200 0.002 0.000 1.067 202 S CB 1.019 64.219 63.200 -0.000 0.000 0.964 202 S HN 0.204 nan 8.310 nan 0.000 0.485 203 P HA 0.106 nan 4.420 nan 0.000 0.270 203 P C -0.612 176.670 177.300 -0.030 0.000 1.221 203 P CA -0.232 62.855 63.100 -0.021 0.000 0.788 203 P CB 0.476 32.158 31.700 -0.030 0.000 0.904 204 I N 1.435 121.978 120.570 -0.045 0.000 2.306 204 I HA 0.125 4.295 4.170 -0.001 0.000 0.288 204 I C 0.676 176.753 176.117 -0.066 0.000 1.036 204 I CA -0.934 60.337 61.300 -0.049 0.000 1.221 204 I CB 1.202 39.170 38.000 -0.052 0.000 1.385 204 I HN 0.120 nan 8.210 nan 0.000 0.472 205 V N 4.205 124.087 119.914 -0.054 0.000 2.644 205 V HA 0.589 4.708 4.120 -0.001 0.000 0.295 205 V C -0.138 175.926 176.094 -0.049 0.000 1.053 205 V CA -0.492 61.772 62.300 -0.062 0.000 0.987 205 V CB 1.529 33.326 31.823 -0.044 0.000 1.006 205 V HN 0.649 nan 8.190 nan 0.000 0.472 206 K N 3.391 123.759 120.400 -0.054 0.000 2.790 206 K HA 0.370 4.690 4.320 -0.001 0.000 0.253 206 K C -0.750 175.868 176.600 0.031 0.000 1.082 206 K CA -0.021 56.254 56.287 -0.021 0.000 1.067 206 K CB 1.843 34.319 32.500 -0.039 0.000 1.284 206 K HN 1.102 nan 8.250 nan 0.000 0.529 207 S N 1.376 117.119 115.700 0.071 0.000 2.726 207 S HA 0.872 5.342 4.470 -0.001 0.000 0.308 207 S C -0.393 174.353 174.600 0.244 0.000 1.115 207 S CA -0.753 57.536 58.200 0.149 0.000 0.965 207 S CB 1.390 64.621 63.200 0.051 0.000 1.145 207 S HN 0.409 nan 8.310 nan 0.000 0.532 208 F N -1.152 118.866 119.950 0.113 0.000 2.641 208 F HA 0.689 5.215 4.527 -0.001 0.000 0.308 208 F C -1.549 174.348 175.800 0.163 0.000 1.105 208 F CA -1.029 57.034 58.000 0.106 0.000 0.964 208 F CB 1.268 40.325 39.000 0.095 0.000 1.294 208 F HN 0.480 nan 8.300 nan 0.000 0.442 209 N N 2.883 121.617 118.700 0.057 0.000 2.372 209 N HA 0.348 5.087 4.740 -0.001 0.000 0.285 209 N C 0.321 175.910 175.510 0.130 0.000 1.008 209 N CA -0.730 52.298 53.050 -0.037 0.000 0.880 209 N CB 2.419 40.896 38.487 -0.016 0.000 1.239 209 N HN 0.753 nan 8.380 nan 0.000 0.484 210 R N 0.898 121.465 120.500 0.112 0.000 2.117 210 R HA -0.078 4.262 4.340 -0.001 0.000 0.243 210 R C 1.112 177.475 176.300 0.104 0.000 1.143 210 R CA 1.337 57.545 56.100 0.181 0.000 0.968 210 R CB -0.093 30.254 30.300 0.078 0.000 0.863 210 R HN 0.625 nan 8.270 nan 0.000 0.444 211 A N 0.000 122.849 122.820 0.049 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.056 52.037 0.031 0.000 0.836 211 A CB 0.000 19.002 19.000 0.003 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486