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 3ejy_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 0.000 176.285 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 I N 2.462 123.015 120.570 -0.029 0.000 2.752 2 I HA 0.054 4.225 4.170 0.001 0.000 0.289 2 I C 0.604 176.702 176.117 -0.031 0.000 1.197 2 I CA 0.157 61.443 61.300 -0.023 0.000 1.432 2 I CB 0.474 38.458 38.000 -0.027 0.000 1.359 2 I HN 0.142 nan 8.210 nan 0.000 0.571 3 V N 7.980 127.886 119.914 -0.013 0.000 2.444 3 V HA 0.425 4.546 4.120 0.001 0.000 0.294 3 V C 0.067 176.163 176.094 0.003 0.000 1.022 3 V CA -0.635 61.661 62.300 -0.007 0.000 0.850 3 V CB 2.077 33.901 31.823 0.003 0.000 0.992 3 V HN 0.438 nan 8.190 nan 0.000 0.426 4 L N 4.883 126.106 121.223 0.001 0.000 2.317 4 L HA 0.782 5.123 4.340 0.001 0.000 0.281 4 L C 0.033 176.925 176.870 0.036 0.000 1.024 4 L CA -0.317 54.528 54.840 0.009 0.000 0.810 4 L CB 2.193 44.233 42.059 -0.033 0.000 1.240 4 L HN 0.730 nan 8.230 nan 0.000 0.427 5 T N -0.542 114.042 114.554 0.050 0.000 2.879 5 T HA 0.473 4.824 4.350 0.001 0.000 0.290 5 T C -0.680 174.072 174.700 0.087 0.000 0.993 5 T CA -0.994 61.144 62.100 0.063 0.000 0.975 5 T CB 1.602 70.501 68.868 0.053 0.000 0.981 5 T HN 0.482 nan 8.240 nan 0.000 0.439 6 Q N 1.723 121.582 119.800 0.098 0.000 2.257 6 Q HA 0.441 4.782 4.340 0.001 0.000 0.255 6 Q C 0.984 177.049 176.000 0.109 0.000 0.920 6 Q CA -0.771 55.112 55.803 0.135 0.000 0.927 6 Q CB 1.994 30.830 28.738 0.164 0.000 1.229 6 Q HN 0.755 nan 8.270 nan 0.000 0.433 7 S N 2.959 118.729 115.700 0.116 0.000 2.344 7 S HA -0.010 4.460 4.470 0.001 0.000 0.217 7 S C -1.421 173.219 174.600 0.066 0.000 1.033 7 S CA 0.695 58.944 58.200 0.082 0.000 1.017 7 S CB -0.553 62.694 63.200 0.078 0.000 0.941 7 S HN 0.542 nan 8.310 nan 0.000 0.430 8 P HA 0.386 nan 4.420 nan 0.000 0.282 8 P C -0.050 177.282 177.300 0.053 0.000 1.274 8 P CA -0.032 63.102 63.100 0.056 0.000 0.770 8 P CB 1.242 32.977 31.700 0.058 0.000 0.867 9 A N 4.867 127.708 122.820 0.036 0.000 1.841 9 A HA 0.007 4.328 4.320 0.001 0.000 0.214 9 A C 0.968 178.561 177.584 0.015 0.000 1.195 9 A CA 1.211 53.261 52.037 0.023 0.000 0.611 9 A CB -0.627 18.380 19.000 0.012 0.000 0.835 9 A HN 0.564 nan 8.150 nan 0.000 0.443 10 I N -1.275 119.304 120.570 0.015 0.000 2.957 10 I HA 0.620 4.791 4.170 0.001 0.000 0.310 10 I C -0.289 175.850 176.117 0.037 0.000 1.063 10 I CA -0.843 60.469 61.300 0.020 0.000 1.033 10 I CB 1.996 39.999 38.000 0.005 0.000 1.230 10 I HN 0.580 nan 8.210 nan 0.000 0.447 11 M N 0.606 120.238 119.600 0.054 0.000 2.790 11 M HA 0.601 5.082 4.480 0.001 0.000 0.272 11 M C -1.854 174.498 176.300 0.087 0.000 1.168 11 M CA -0.538 54.800 55.300 0.064 0.000 0.829 11 M CB 2.261 34.897 32.600 0.059 0.000 1.675 11 M HN 0.340 nan 8.290 nan 0.000 0.505 12 S N 0.502 116.258 115.700 0.093 0.000 2.548 12 S HA 1.021 5.492 4.470 0.001 0.000 0.286 12 S C -1.335 173.314 174.600 0.081 0.000 1.098 12 S CA -0.407 57.863 58.200 0.117 0.000 0.930 12 S CB 2.103 65.417 63.200 0.191 0.000 1.070 12 S HN 1.075 nan 8.310 nan 0.000 0.480 13 A N 1.188 124.047 122.820 0.064 0.000 2.604 13 A HA 0.854 5.175 4.320 0.001 0.000 0.295 13 A C -1.060 176.530 177.584 0.010 0.000 1.067 13 A CA -0.613 51.442 52.037 0.030 0.000 0.683 13 A CB 0.977 19.987 19.000 0.017 0.000 1.281 13 A HN 1.132 nan 8.150 nan 0.000 0.407 14 A N 2.106 124.921 122.820 -0.009 0.000 2.309 14 A HA 0.753 5.073 4.320 0.001 0.000 0.298 14 A C -2.482 175.087 177.584 -0.025 0.000 1.165 14 A CA -1.694 50.327 52.037 -0.026 0.000 0.821 14 A CB -0.392 18.587 19.000 -0.034 0.000 1.102 14 A HN 0.510 nan 8.150 nan 0.000 0.500 15 P HA 0.027 nan 4.420 nan 0.000 0.243 15 P C 0.841 178.123 177.300 -0.029 0.000 1.107 15 P CA 2.417 65.503 63.100 -0.024 0.000 0.848 15 P CB -0.222 31.466 31.700 -0.021 0.000 0.771 16 G N 1.509 110.286 108.800 -0.038 0.000 2.145 16 G HA2 -0.146 3.815 3.960 0.001 0.000 0.176 16 G HA3 -0.146 3.815 3.960 0.001 0.000 0.176 16 G C -0.264 174.610 174.900 -0.044 0.000 1.013 16 G CA -0.465 44.609 45.100 -0.043 0.000 0.689 16 G HN 0.529 nan 8.290 nan 0.000 0.506 17 D N -0.144 120.227 120.400 -0.047 0.000 2.385 17 D HA 0.469 5.110 4.640 0.001 0.000 0.254 17 D C 0.040 176.305 176.300 -0.059 0.000 1.053 17 D CA -0.572 53.402 54.000 -0.043 0.000 0.992 17 D CB 1.043 41.826 40.800 -0.030 0.000 1.145 17 D HN 0.041 nan 8.370 nan 0.000 0.523 18 K N 1.635 122.004 120.400 -0.052 0.000 2.231 18 K HA 0.281 4.601 4.320 0.001 0.000 0.255 18 K C -0.904 175.659 176.600 -0.061 0.000 1.108 18 K CA -0.521 55.727 56.287 -0.065 0.000 0.997 18 K CB 0.286 32.753 32.500 -0.056 0.000 1.549 18 K HN 0.164 nan 8.250 nan 0.000 0.419 19 V N 3.082 122.948 119.914 -0.079 0.000 2.555 19 V HA 0.146 4.267 4.120 0.001 0.000 0.286 19 V C 0.084 176.125 176.094 -0.088 0.000 1.044 19 V CA 0.053 62.312 62.300 -0.068 0.000 1.026 19 V CB 1.369 33.148 31.823 -0.072 0.000 0.981 19 V HN 0.676 nan 8.190 nan 0.000 0.480 20 T N 6.142 120.659 114.554 -0.062 0.000 3.176 20 T HA 0.395 4.746 4.350 0.001 0.000 0.337 20 T C -0.143 174.533 174.700 -0.039 0.000 0.957 20 T CA -0.575 61.482 62.100 -0.072 0.000 1.092 20 T CB 0.777 69.613 68.868 -0.054 0.000 1.018 20 T HN 0.642 nan 8.240 nan 0.000 0.473 21 M N 1.027 120.592 119.600 -0.057 0.000 2.082 21 M HA 0.777 5.258 4.480 0.001 0.000 0.218 21 M C -0.441 175.906 176.300 0.078 0.000 1.175 21 M CA -0.314 55.003 55.300 0.029 0.000 0.985 21 M CB 0.296 32.948 32.600 0.087 0.000 1.250 21 M HN 0.285 nan 8.290 nan 0.000 0.547 22 T N -0.574 114.108 114.554 0.214 0.000 2.853 22 T HA 0.452 4.803 4.350 0.001 0.000 0.311 22 T C -1.862 173.084 174.700 0.411 0.000 1.307 22 T CA -0.650 61.611 62.100 0.267 0.000 1.019 22 T CB 1.777 70.739 68.868 0.157 0.000 1.264 22 T HN 0.845 nan 8.240 nan 0.000 0.497 23 c N 2.385 121.219 118.600 0.390 0.000 2.620 23 c HA 0.744 5.315 4.570 0.001 0.000 0.356 23 c C -0.851 173.371 174.090 0.221 0.000 1.082 23 c CA -0.246 56.237 56.329 0.256 0.000 1.293 23 c CB -0.400 42.186 42.510 0.127 0.000 1.836 23 c HN 0.872 nan 8.230 nan 0.000 0.453 24 S N 3.600 119.387 115.700 0.144 0.000 2.473 24 S HA 0.859 5.330 4.470 0.001 0.000 0.307 24 S C -0.257 174.396 174.600 0.088 0.000 1.094 24 S CA -0.383 57.891 58.200 0.123 0.000 1.070 24 S CB 1.684 64.939 63.200 0.092 0.000 1.019 24 S HN 1.160 nan 8.310 nan 0.000 0.480 25 A N 1.695 124.571 122.820 0.093 0.000 2.330 25 A HA 0.631 4.951 4.320 0.001 0.000 0.327 25 A C 1.166 178.780 177.584 0.050 0.000 1.155 25 A CA -0.562 51.512 52.037 0.062 0.000 0.803 25 A CB 0.667 19.705 19.000 0.065 0.000 1.208 25 A HN 0.911 nan 8.150 nan 0.000 0.477 26 S N 1.286 117.007 115.700 0.034 0.000 2.419 26 S HA -0.044 4.427 4.470 0.001 0.000 0.235 26 S C 1.063 175.682 174.600 0.031 0.000 1.019 26 S CA 1.720 59.937 58.200 0.028 0.000 0.982 26 S CB -0.240 62.972 63.200 0.019 0.000 0.789 26 S HN 0.873 nan 8.310 nan 0.000 0.490 27 S N -0.761 114.960 115.700 0.035 0.000 2.998 27 S HA 0.617 5.088 4.470 0.001 0.000 0.323 27 S C -0.818 173.816 174.600 0.056 0.000 1.141 27 S CA -0.660 57.564 58.200 0.040 0.000 0.873 27 S CB 1.500 64.720 63.200 0.034 0.000 1.315 27 S HN 0.291 nan 8.310 nan 0.000 0.637 28 S N 1.155 116.891 115.700 0.059 0.000 2.505 28 S HA 0.477 4.948 4.470 0.001 0.000 0.276 28 S C -0.546 174.111 174.600 0.095 0.000 1.274 28 S CA -0.507 57.740 58.200 0.078 0.000 1.053 28 S CB 0.159 63.401 63.200 0.070 0.000 0.919 28 S HN 0.485 nan 8.310 nan 0.000 0.490 29 V N 2.566 122.564 119.914 0.140 0.000 2.769 29 V HA 0.775 4.896 4.120 0.001 0.000 0.312 29 V C -0.003 176.200 176.094 0.181 0.000 1.058 29 V CA -0.827 61.549 62.300 0.126 0.000 0.952 29 V CB 1.970 33.866 31.823 0.121 0.000 1.019 29 V HN 0.721 nan 8.190 nan 0.000 0.445 30 S N 0.758 116.524 115.700 0.109 0.000 2.547 30 S HA 0.666 5.137 4.470 0.001 0.000 0.281 30 S C -1.292 173.387 174.600 0.131 0.000 1.118 30 S CA -0.592 57.724 58.200 0.193 0.000 0.947 30 S CB 0.970 64.378 63.200 0.346 0.000 1.053 30 S HN 0.776 nan 8.310 nan 0.000 0.482 31 Y N 0.901 121.179 120.300 -0.038 0.000 2.971 31 Y HA -0.224 4.327 4.550 0.002 0.000 0.174 31 Y C 0.463 176.103 175.900 -0.433 0.000 1.576 31 Y CA 0.179 58.214 58.100 -0.108 0.000 0.872 31 Y CB -1.645 36.822 38.460 0.012 0.000 1.396 31 Y HN 0.669 nan 8.280 nan 0.000 0.377 32 I N -0.507 119.745 120.570 -0.531 0.000 2.886 32 I HA 0.603 4.774 4.170 0.001 0.000 0.299 32 I C 0.505 176.244 176.117 -0.630 0.000 1.044 32 I CA -0.618 60.252 61.300 -0.718 0.000 1.310 32 I CB 1.113 38.628 38.000 -0.810 0.000 1.441 32 I HN 0.241 nan 8.210 nan 0.000 0.578 33 H N 1.607 120.568 119.070 -0.182 0.000 2.797 33 H HA 0.418 4.975 4.556 0.001 0.000 0.372 33 H C -1.832 173.286 175.328 -0.351 0.000 1.168 33 H CA -0.571 55.414 56.048 -0.105 0.000 1.163 33 H CB 1.332 31.044 29.762 -0.084 0.000 1.778 33 H HN 0.671 nan 8.280 nan 0.000 0.551 34 W N 1.237 122.517 121.300 -0.033 0.000 2.656 34 W HA 0.409 5.070 4.660 0.003 0.000 0.327 34 W C -1.095 175.390 176.519 -0.057 0.000 1.041 34 W CA -0.569 56.814 57.345 0.063 0.000 1.229 34 W CB 1.034 30.597 29.460 0.172 0.000 1.397 34 W HN 0.388 nan 8.180 nan 0.000 0.479 35 Y N 1.466 122.105 120.300 0.566 0.000 2.364 35 Y HA 0.333 4.884 4.550 0.002 0.000 0.340 35 Y C 0.130 176.230 175.900 0.333 0.000 0.975 35 Y CA -1.361 57.005 58.100 0.444 0.000 1.089 35 Y CB 1.812 40.496 38.460 0.374 0.000 1.192 35 Y HN 0.339 nan 8.280 nan 0.000 0.454 36 Q N 3.661 123.571 119.800 0.184 0.000 2.303 36 Q HA 0.311 4.651 4.340 0.001 0.000 0.257 36 Q C -1.216 174.672 176.000 -0.187 0.000 0.941 36 Q CA -0.711 54.905 55.803 -0.312 0.000 0.931 36 Q CB 1.252 29.431 28.738 -0.932 0.000 1.215 36 Q HN 0.786 nan 8.270 nan 0.000 0.437 37 Q N 3.885 123.576 119.800 -0.182 0.000 2.333 37 Q HA 0.335 4.675 4.340 0.001 0.000 0.268 37 Q C -1.312 174.595 176.000 -0.155 0.000 1.007 37 Q CA -0.581 55.178 55.803 -0.074 0.000 0.810 37 Q CB 1.329 30.141 28.738 0.124 0.000 1.264 37 Q HN 0.555 nan 8.270 nan 0.000 0.452 38 K N 1.292 121.615 120.400 -0.127 0.000 2.087 38 K HA 0.345 4.666 4.320 0.001 0.000 0.255 38 K C -0.358 176.206 176.600 -0.060 0.000 0.988 38 K CA -0.539 55.686 56.287 -0.103 0.000 0.915 38 K CB 1.262 33.710 32.500 -0.086 0.000 1.043 38 K HN 0.481 nan 8.250 nan 0.000 0.457 39 S N 1.031 116.700 115.700 -0.051 0.000 2.515 39 S HA 0.169 4.640 4.470 0.001 0.000 0.285 39 S C 1.018 175.601 174.600 -0.029 0.000 1.265 39 S CA 0.816 58.996 58.200 -0.034 0.000 1.079 39 S CB 0.118 63.299 63.200 -0.030 0.000 0.877 39 S HN 0.908 nan 8.310 nan 0.000 0.493 40 G N 2.528 111.312 108.800 -0.027 0.000 2.136 40 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 40 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 40 G C 0.149 175.034 174.900 -0.024 0.000 0.989 40 G CA 0.314 45.400 45.100 -0.025 0.000 0.682 40 G HN 0.903 nan 8.290 nan 0.000 0.522 41 T N -0.132 114.405 114.554 -0.027 0.000 2.909 41 T HA 0.648 4.999 4.350 0.001 0.000 0.299 41 T C 0.670 175.354 174.700 -0.026 0.000 1.073 41 T CA 0.763 62.850 62.100 -0.022 0.000 0.999 41 T CB 1.210 70.069 68.868 -0.014 0.000 1.098 41 T HN 1.482 nan 8.240 nan 0.000 0.477 42 S N 4.710 120.398 115.700 -0.021 0.000 2.558 42 S HA 0.264 4.734 4.470 0.001 0.000 0.293 42 S C -2.468 172.128 174.600 -0.008 0.000 1.292 42 S CA -0.759 57.425 58.200 -0.026 0.000 1.063 42 S CB -0.375 62.818 63.200 -0.012 0.000 0.831 42 S HN 0.579 nan 8.310 nan 0.000 0.499 43 P HA 0.246 nan 4.420 nan 0.000 0.268 43 P C -0.486 176.894 177.300 0.133 0.000 1.208 43 P CA -0.146 62.973 63.100 0.032 0.000 0.777 43 P CB 0.357 32.015 31.700 -0.071 0.000 0.875 44 K N 1.475 122.018 120.400 0.237 0.000 2.371 44 K HA 0.389 4.710 4.320 0.001 0.000 0.251 44 K C -0.170 176.753 176.600 0.538 0.000 0.934 44 K CA -0.948 55.541 56.287 0.338 0.000 0.798 44 K CB 2.235 34.907 32.500 0.288 0.000 1.204 44 K HN 0.292 nan 8.250 nan 0.000 0.427 45 R N 2.149 122.949 120.500 0.499 0.000 2.370 45 R HA 0.027 4.367 4.340 0.001 0.000 0.309 45 R C 0.004 176.568 176.300 0.440 0.000 1.059 45 R CA 0.211 56.519 56.100 0.347 0.000 0.981 45 R CB 0.435 30.866 30.300 0.218 0.000 0.972 45 R HN 0.756 nan 8.270 nan 0.000 0.437 46 W N 4.015 125.340 121.300 0.041 0.000 3.330 46 W HA 0.198 4.858 4.660 0.001 0.000 0.243 46 W C -0.228 176.328 176.519 0.062 0.000 0.954 46 W CA -0.011 57.352 57.345 0.031 0.000 2.074 46 W CB 0.500 29.977 29.460 0.029 0.000 1.096 46 W HN 0.360 nan 8.180 nan 0.000 0.643 47 I N 0.220 120.986 120.570 0.327 0.000 2.646 47 I HA 0.289 4.460 4.170 0.001 0.000 0.299 47 I C -0.835 175.507 176.117 0.374 0.000 1.036 47 I CA -0.892 60.541 61.300 0.222 0.000 1.074 47 I CB 1.872 39.987 38.000 0.192 0.000 1.258 47 I HN -0.006 nan 8.210 nan 0.000 0.430 48 Y N 1.310 121.750 120.300 0.234 0.000 2.597 48 Y HA 0.531 5.082 4.550 0.002 0.000 0.340 48 Y C -0.970 175.133 175.900 0.338 0.000 1.097 48 Y CA -1.819 56.510 58.100 0.381 0.000 1.037 48 Y CB 0.998 39.616 38.460 0.263 0.000 1.305 48 Y HN 0.577 nan 8.280 nan 0.000 0.463 49 D N 2.467 123.240 120.400 0.622 0.000 2.904 49 D HA -0.193 4.448 4.640 0.001 0.000 0.231 49 D C 0.589 177.048 176.300 0.264 0.000 1.185 49 D CA 1.822 56.107 54.000 0.474 0.000 0.783 49 D CB -1.228 39.906 40.800 0.556 0.000 0.961 49 D HN 0.999 nan 8.370 nan 0.000 0.409 50 T N -2.343 112.273 114.554 0.103 0.000 10.732 50 T HA -0.316 4.034 4.350 0.001 0.000 0.396 50 T C 0.706 175.499 174.700 0.155 0.000 1.605 50 T CA 2.340 64.510 62.100 0.117 0.000 2.571 50 T CB -1.157 67.723 68.868 0.020 0.000 2.779 50 T HN 1.121 nan 8.240 nan 0.000 1.025 51 S N -0.761 114.983 115.700 0.073 0.000 3.202 51 S HA 0.337 4.808 4.470 0.001 0.000 0.132 51 S C -1.049 173.478 174.600 -0.121 0.000 0.854 51 S CA -1.003 57.196 58.200 -0.003 0.000 0.832 51 S CB 0.099 63.301 63.200 0.003 0.000 1.430 51 S HN 0.525 nan 8.310 nan 0.000 0.643 52 K N 1.958 122.180 120.400 -0.296 0.000 2.450 52 K HA 0.491 4.812 4.320 0.001 0.000 0.257 52 K C -0.401 175.888 176.600 -0.519 0.000 0.953 52 K CA -0.686 55.302 56.287 -0.498 0.000 0.844 52 K CB 1.899 33.910 32.500 -0.814 0.000 1.103 52 K HN 0.373 nan 8.250 nan 0.000 0.429 53 L N 2.547 123.604 121.223 -0.276 0.000 2.525 53 L HA 0.030 4.371 4.340 0.001 0.000 0.278 53 L C 0.717 177.512 176.870 -0.125 0.000 1.218 53 L CA 0.442 55.150 54.840 -0.221 0.000 0.878 53 L CB -0.061 41.887 42.059 -0.185 0.000 1.127 53 L HN 0.634 nan 8.230 nan 0.000 0.492 54 T N 1.051 115.551 114.554 -0.089 0.000 2.788 54 T HA -0.031 4.320 4.350 0.001 0.000 0.287 54 T C 1.307 175.976 174.700 -0.051 0.000 1.007 54 T CA -0.387 61.749 62.100 0.060 0.000 1.005 54 T CB 1.503 70.403 68.868 0.053 0.000 1.012 54 T HN 0.743 nan 8.240 nan 0.000 0.530 55 S N 0.591 116.293 115.700 0.004 0.000 2.413 55 S HA -0.136 4.335 4.470 0.001 0.000 0.237 55 S C 1.979 176.549 174.600 -0.050 0.000 1.044 55 S CA 1.847 60.040 58.200 -0.011 0.000 1.024 55 S CB -0.635 62.570 63.200 0.009 0.000 0.829 55 S HN 0.883 nan 8.310 nan 0.000 0.475 56 G N -0.519 108.226 108.800 -0.091 0.000 2.939 56 G HA2 0.276 4.237 3.960 0.001 0.000 0.216 56 G HA3 0.276 4.237 3.960 0.001 0.000 0.216 56 G C 0.101 174.885 174.900 -0.193 0.000 1.125 56 G CA -0.133 44.911 45.100 -0.093 0.000 0.766 56 G HN 0.347 nan 8.290 nan 0.000 0.541 57 V N 4.190 123.865 119.914 -0.398 0.000 2.458 57 V HA 0.127 4.248 4.120 0.001 0.000 0.287 57 V C -1.469 174.467 176.094 -0.263 0.000 1.009 57 V CA -1.281 60.609 62.300 -0.683 0.000 1.091 57 V CB 0.723 31.873 31.823 -1.123 0.000 0.960 57 V HN 0.181 nan 8.190 nan 0.000 0.476 58 P HA 0.008 nan 4.420 nan 0.000 0.267 58 P C 0.921 178.296 177.300 0.124 0.000 1.200 58 P CA 0.030 63.191 63.100 0.101 0.000 0.772 58 P CB 0.683 32.522 31.700 0.231 0.000 0.855 59 V N 1.004 120.946 119.914 0.047 0.000 3.383 59 V HA -0.174 3.947 4.120 0.001 0.000 0.272 59 V C 2.167 178.262 176.094 0.002 0.000 1.181 59 V CA 1.265 63.574 62.300 0.014 0.000 1.171 59 V CB -1.746 30.071 31.823 -0.010 0.000 0.800 59 V HN 0.550 nan 8.190 nan 0.000 0.515 60 R N -0.363 120.129 120.500 -0.013 0.000 2.153 60 R HA 0.125 4.466 4.340 0.001 0.000 0.218 60 R C 0.666 176.841 176.300 -0.208 0.000 1.072 60 R CA 0.303 56.318 56.100 -0.142 0.000 0.990 60 R CB -0.477 29.684 30.300 -0.231 0.000 0.889 60 R HN 0.459 nan 8.270 nan 0.000 0.452 61 F N 2.187 122.106 119.950 -0.051 0.000 2.406 61 F HA 0.238 4.766 4.527 0.002 0.000 0.327 61 F C 0.641 176.368 175.800 -0.123 0.000 1.153 61 F CA 0.195 58.148 58.000 -0.078 0.000 1.218 61 F CB 1.221 40.203 39.000 -0.030 0.000 1.215 61 F HN 0.112 nan 8.300 nan 0.000 0.570 62 S N -0.183 115.541 115.700 0.040 0.000 2.579 62 S HA 0.646 5.117 4.470 0.001 0.000 0.290 62 S C -0.782 173.744 174.600 -0.123 0.000 1.123 62 S CA -0.922 57.248 58.200 -0.050 0.000 0.894 62 S CB 0.852 64.016 63.200 -0.061 0.000 1.095 62 S HN 0.981 nan 8.310 nan 0.000 0.450 63 G N 0.726 109.460 108.800 -0.109 0.000 2.521 63 G HA2 0.881 4.842 3.960 0.001 0.000 0.323 63 G HA3 0.881 4.842 3.960 0.001 0.000 0.323 63 G C -0.249 174.640 174.900 -0.019 0.000 1.211 63 G CA -0.263 44.777 45.100 -0.101 0.000 0.979 63 G HN 2.007 nan 8.290 nan 0.000 0.490 64 S N -2.284 113.450 115.700 0.056 0.000 2.654 64 S HA 0.797 5.268 4.470 0.001 0.000 0.267 64 S C 0.043 174.675 174.600 0.053 0.000 1.151 64 S CA 0.461 58.684 58.200 0.038 0.000 0.873 64 S CB 0.818 64.002 63.200 -0.026 0.000 1.181 64 S HN 2.736 nan 8.310 nan 0.000 0.489 65 G N -0.086 108.645 108.800 -0.115 0.000 2.631 65 G HA2 0.453 4.414 3.960 0.001 0.000 0.504 65 G HA3 0.453 4.414 3.960 0.001 0.000 0.504 65 G C -0.324 174.145 174.900 -0.718 0.000 1.306 65 G CA 0.143 45.020 45.100 -0.371 0.000 0.897 65 G HN 2.720 nan 8.290 nan 0.000 0.520 66 S N -2.223 112.856 115.700 -1.036 0.000 2.683 66 S HA 0.764 5.235 4.470 0.001 0.000 0.278 66 S C 1.219 175.533 174.600 -0.477 0.000 1.059 66 S CA 0.692 58.387 58.200 -0.842 0.000 0.847 66 S CB 1.106 64.111 63.200 -0.324 0.000 1.078 66 S HN 3.194 nan 8.310 nan 0.000 0.456 67 G N 0.975 109.694 108.800 -0.135 0.000 3.444 67 G HA2 -0.316 3.645 3.960 0.001 0.000 0.222 67 G HA3 -0.316 3.645 3.960 0.001 0.000 0.222 67 G C 0.768 175.710 174.900 0.069 0.000 1.358 67 G CA 1.447 46.544 45.100 -0.004 0.000 0.880 67 G HN 1.860 nan 8.290 nan 0.000 0.555 68 T N -0.302 114.261 114.554 0.015 0.000 3.207 68 T HA 0.452 4.803 4.350 0.001 0.000 0.277 68 T C -0.164 174.593 174.700 0.096 0.000 0.865 68 T CA 1.448 63.596 62.100 0.081 0.000 0.857 68 T CB 0.076 68.968 68.868 0.041 0.000 1.240 68 T HN 1.521 nan 8.240 nan 0.000 0.618 69 S N 0.986 116.671 115.700 -0.025 0.000 2.668 69 S HA 0.777 5.248 4.470 0.001 0.000 0.277 69 S C -1.585 172.948 174.600 -0.113 0.000 1.170 69 S CA -0.812 57.408 58.200 0.034 0.000 0.994 69 S CB 1.155 64.367 63.200 0.019 0.000 1.051 69 S HN 0.209 nan 8.310 nan 0.000 0.484 70 Y N 0.668 121.046 120.300 0.129 0.000 2.650 70 Y HA 0.833 5.384 4.550 0.002 0.000 0.331 70 Y C 0.398 176.452 175.900 0.257 0.000 1.082 70 Y CA -1.095 57.120 58.100 0.191 0.000 1.171 70 Y CB 2.161 40.781 38.460 0.268 0.000 1.326 70 Y HN 0.745 nan 8.280 nan 0.000 0.513 71 S N 1.061 116.966 115.700 0.343 0.000 2.592 71 S HA 0.383 4.854 4.470 0.001 0.000 0.275 71 S C -1.510 172.895 174.600 -0.326 0.000 1.169 71 S CA -0.687 57.539 58.200 0.043 0.000 0.958 71 S CB 1.328 64.525 63.200 -0.004 0.000 1.095 71 S HN 0.586 nan 8.310 nan 0.000 0.471 72 L N 2.738 123.465 121.223 -0.827 0.000 2.375 72 L HA 0.741 5.082 4.340 0.001 0.000 0.271 72 L C -0.550 176.076 176.870 -0.407 0.000 1.107 72 L CA 0.451 54.776 54.840 -0.859 0.000 0.806 72 L CB 1.176 42.472 42.059 -1.271 0.000 1.146 72 L HN 0.731 nan 8.230 nan 0.000 0.447 73 T N 4.783 119.173 114.554 -0.272 0.000 2.956 73 T HA 0.527 4.878 4.350 0.001 0.000 0.312 73 T C -0.834 173.744 174.700 -0.203 0.000 1.151 73 T CA -0.361 61.623 62.100 -0.194 0.000 1.024 73 T CB 1.408 70.188 68.868 -0.147 0.000 1.140 73 T HN 0.367 nan 8.240 nan 0.000 0.473 74 I N 2.453 122.882 120.570 -0.235 0.000 2.410 74 I HA 0.415 4.586 4.170 0.001 0.000 0.286 74 I C -0.422 175.560 176.117 -0.225 0.000 1.009 74 I CA -0.879 60.220 61.300 -0.335 0.000 1.111 74 I CB 1.537 39.254 38.000 -0.473 0.000 1.262 74 I HN 0.401 nan 8.210 nan 0.000 0.443 75 N N 3.631 122.209 118.700 -0.203 0.000 2.444 75 N HA 0.283 5.023 4.740 0.001 0.000 0.271 75 N C -0.494 174.930 175.510 -0.144 0.000 1.069 75 N CA 0.373 53.338 53.050 -0.141 0.000 0.965 75 N CB 0.748 39.171 38.487 -0.108 0.000 1.092 75 N HN 0.616 nan 8.380 nan 0.000 0.476 76 T N 1.385 115.874 114.554 -0.109 0.000 3.247 76 T HA -0.256 4.095 4.350 0.001 0.000 0.434 76 T C 0.261 174.889 174.700 -0.121 0.000 0.770 76 T CA 0.368 62.413 62.100 -0.092 0.000 2.236 76 T CB -1.164 67.662 68.868 -0.070 0.000 1.678 76 T HN 0.533 nan 8.240 nan 0.000 0.645 77 M N 1.809 121.335 119.600 -0.122 0.000 2.252 77 M HA 0.128 4.608 4.480 0.001 0.000 0.321 77 M C 0.523 176.786 176.300 -0.061 0.000 1.070 77 M CA 0.697 55.923 55.300 -0.123 0.000 1.143 77 M CB 0.433 32.982 32.600 -0.084 0.000 1.498 77 M HN 0.352 nan 8.290 nan 0.000 0.445 78 E N 1.530 121.715 120.200 -0.025 0.000 2.396 78 E HA 0.478 4.829 4.350 0.001 0.000 0.251 78 E C 0.350 176.973 176.600 0.038 0.000 0.949 78 E CA -0.106 56.304 56.400 0.017 0.000 0.834 78 E CB 1.030 30.760 29.700 0.050 0.000 1.309 78 E HN 0.769 nan 8.360 nan 0.000 0.405 79 A N 0.615 123.458 122.820 0.037 0.000 1.841 79 A HA -0.185 4.136 4.320 0.001 0.000 0.214 79 A C 1.483 179.102 177.584 0.058 0.000 1.195 79 A CA 1.939 53.997 52.037 0.034 0.000 0.611 79 A CB -0.819 18.192 19.000 0.020 0.000 0.835 79 A HN 0.655 nan 8.150 nan 0.000 0.443 80 E N -0.063 120.185 120.200 0.079 0.000 2.533 80 E HA -0.123 4.228 4.350 0.001 0.000 0.203 80 E C 0.147 176.848 176.600 0.169 0.000 1.101 80 E CA 1.015 57.478 56.400 0.106 0.000 0.894 80 E CB -0.276 29.497 29.700 0.121 0.000 0.843 80 E HN 0.457 nan 8.360 nan 0.000 0.552 81 D N 0.812 121.327 120.400 0.191 0.000 2.350 81 D HA 0.143 4.784 4.640 0.001 0.000 0.213 81 D C 0.016 176.479 176.300 0.271 0.000 1.031 81 D CA 0.257 54.450 54.000 0.321 0.000 0.861 81 D CB 0.310 41.249 40.800 0.232 0.000 0.926 81 D HN 0.330 nan 8.370 nan 0.000 0.520 82 A N 0.450 123.346 122.820 0.127 0.000 2.362 82 A HA 0.686 5.007 4.320 0.001 0.000 0.276 82 A C 0.250 177.803 177.584 -0.053 0.000 1.153 82 A CA 0.317 52.391 52.037 0.061 0.000 0.813 82 A CB 0.322 19.340 19.000 0.031 0.000 1.081 82 A HN 0.180 nan 8.150 nan 0.000 0.507 83 A N 1.733 124.460 122.820 -0.155 0.000 2.343 83 A HA 0.655 4.976 4.320 0.001 0.000 0.296 83 A C -0.378 176.924 177.584 -0.470 0.000 1.020 83 A CA -0.309 51.520 52.037 -0.346 0.000 0.579 83 A CB -0.103 18.586 19.000 -0.518 0.000 1.441 83 A HN 1.038 nan 8.150 nan 0.000 0.552 84 T N 1.139 115.390 114.554 -0.505 0.000 2.767 84 T HA 0.593 4.943 4.350 0.001 0.000 0.284 84 T C -1.254 173.033 174.700 -0.688 0.000 0.973 84 T CA 0.328 62.118 62.100 -0.516 0.000 0.996 84 T CB 0.229 68.828 68.868 -0.449 0.000 0.927 84 T HN 0.358 nan 8.240 nan 0.000 0.456 85 Y N 2.143 122.333 120.300 -0.185 0.000 2.385 85 Y HA 0.375 4.926 4.550 0.001 0.000 0.341 85 Y C -0.352 175.561 175.900 0.022 0.000 0.965 85 Y CA -1.056 57.065 58.100 0.035 0.000 1.180 85 Y CB 0.504 39.080 38.460 0.194 0.000 1.139 85 Y HN 0.606 nan 8.280 nan 0.000 0.502 86 Y N 2.847 123.383 120.300 0.395 0.000 2.404 86 Y HA 0.341 4.892 4.550 0.002 0.000 0.344 86 Y C 0.806 176.842 175.900 0.226 0.000 0.970 86 Y CA -1.364 56.920 58.100 0.307 0.000 1.180 86 Y CB 0.437 39.064 38.460 0.279 0.000 1.138 86 Y HN 0.704 nan 8.280 nan 0.000 0.510 87 c N 3.010 121.541 118.600 -0.115 0.000 2.639 87 c HA 0.656 5.227 4.570 0.001 0.000 0.360 87 c C -0.210 173.746 174.090 -0.224 0.000 1.351 87 c CA -0.412 55.441 56.329 -0.792 0.000 2.408 87 c CB 1.091 42.750 42.510 -1.420 0.000 2.517 87 c HN 0.884 nan 8.230 nan 0.000 0.696 88 Q N 1.606 121.188 119.800 -0.363 0.000 2.507 88 Q HA 0.310 4.651 4.340 0.001 0.000 0.248 88 Q C -1.586 174.225 176.000 -0.316 0.000 0.941 88 Q CA 0.034 55.632 55.803 -0.342 0.000 1.003 88 Q CB 1.904 30.411 28.738 -0.385 0.000 1.517 88 Q HN 1.052 nan 8.270 nan 0.000 0.443 89 Q N 2.053 121.672 119.800 -0.302 0.000 2.241 89 Q HA 0.582 4.923 4.340 0.001 0.000 0.262 89 Q C -0.444 175.534 176.000 -0.036 0.000 1.014 89 Q CA -0.408 55.278 55.803 -0.197 0.000 0.885 89 Q CB 1.507 30.139 28.738 -0.177 0.000 1.311 89 Q HN 0.698 nan 8.270 nan 0.000 0.461 90 W N 0.827 122.087 121.300 -0.066 0.000 1.780 90 W HA 0.210 4.869 4.660 -0.001 0.000 0.256 90 W C 1.132 177.671 176.519 0.034 0.000 0.844 90 W CA 0.060 57.410 57.345 0.009 0.000 1.227 90 W CB 0.335 29.838 29.460 0.072 0.000 1.006 90 W HN 0.902 nan 8.180 nan 0.000 0.493 91 S N 0.714 116.552 115.700 0.231 0.000 2.400 91 S HA -0.133 4.337 4.470 0.001 0.000 0.234 91 S C 0.925 175.635 174.600 0.184 0.000 1.049 91 S CA 2.214 60.516 58.200 0.169 0.000 1.039 91 S CB 0.014 63.282 63.200 0.112 0.000 0.856 91 S HN 0.033 nan 8.310 nan 0.000 0.465 92 S N -0.900 114.917 115.700 0.195 0.000 2.726 92 S HA 0.608 5.079 4.470 0.001 0.000 0.308 92 S C -1.115 173.665 174.600 0.299 0.000 1.115 92 S CA -0.700 57.618 58.200 0.197 0.000 0.965 92 S CB 1.425 64.690 63.200 0.107 0.000 1.145 92 S HN 0.597 nan 8.310 nan 0.000 0.532 93 H N 1.396 120.556 119.070 0.149 0.000 2.538 93 H HA 0.591 5.148 4.556 0.001 0.000 0.353 93 H C -2.317 173.044 175.328 0.054 0.000 1.109 93 H CA -1.360 54.777 56.048 0.147 0.000 1.192 93 H CB 0.936 30.819 29.762 0.201 0.000 1.555 93 H HN 0.362 nan 8.280 nan 0.000 0.518 94 P HA 0.135 nan 4.420 nan 0.000 0.276 94 P C -0.845 176.155 177.300 -0.500 0.000 1.261 94 P CA -0.819 61.774 63.100 -0.845 0.000 0.800 94 P CB 0.967 32.271 31.700 -0.660 0.000 1.066 95 Q N 0.511 119.856 119.800 -0.759 0.000 2.382 95 Q HA 0.446 4.787 4.340 0.001 0.000 0.229 95 Q C -0.654 175.036 176.000 -0.516 0.000 1.006 95 Q CA -0.093 55.251 55.803 -0.767 0.000 0.916 95 Q CB 0.137 27.983 28.738 -1.487 0.000 1.235 95 Q HN 0.612 nan 8.270 nan 0.000 0.512 96 T N -1.563 112.723 114.554 -0.446 0.000 3.012 96 T HA 0.644 4.994 4.350 0.001 0.000 0.330 96 T C -0.728 173.784 174.700 -0.313 0.000 1.321 96 T CA -0.708 61.238 62.100 -0.256 0.000 1.067 96 T CB 0.382 69.159 68.868 -0.151 0.000 1.235 96 T HN 0.403 nan 8.240 nan 0.000 0.479 97 F N 0.562 120.434 119.950 -0.129 0.000 2.461 97 F HA 0.772 5.299 4.527 0.001 0.000 0.332 97 F C 1.436 177.217 175.800 -0.033 0.000 1.073 97 F CA -0.434 57.521 58.000 -0.075 0.000 1.017 97 F CB 1.126 40.068 39.000 -0.096 0.000 1.301 97 F HN 0.985 nan 8.300 nan 0.000 0.492 98 G N -0.539 108.401 108.800 0.233 0.000 2.537 98 G HA2 0.408 4.369 3.960 0.001 0.000 0.297 98 G HA3 0.408 4.369 3.960 0.001 0.000 0.297 98 G C 0.888 175.926 174.900 0.230 0.000 1.310 98 G CA -0.325 44.871 45.100 0.160 0.000 1.027 98 G HN 0.852 nan 8.290 nan 0.000 0.505 99 G N -1.419 107.474 108.800 0.154 0.000 2.422 99 G HA2 0.421 4.382 3.960 0.001 0.000 0.218 99 G HA3 0.421 4.382 3.960 0.001 0.000 0.218 99 G C 1.013 176.002 174.900 0.148 0.000 1.140 99 G CA 1.134 46.317 45.100 0.139 0.000 0.775 99 G HN 2.057 nan 8.290 nan 0.000 0.545 100 G N -2.397 106.438 108.800 0.057 0.000 2.650 100 G HA2 0.221 4.182 3.960 0.001 0.000 0.686 100 G HA3 0.221 4.182 3.960 0.001 0.000 0.686 100 G C -0.667 174.169 174.900 -0.106 0.000 1.205 100 G CA -0.319 44.609 45.100 -0.286 0.000 0.781 100 G HN 0.620 nan 8.290 nan 0.000 0.648 101 T N 1.617 116.113 114.554 -0.096 0.000 2.840 101 T HA 0.508 4.859 4.350 0.001 0.000 0.287 101 T C 0.132 174.817 174.700 -0.025 0.000 0.991 101 T CA -0.594 61.517 62.100 0.018 0.000 0.964 101 T CB 1.563 70.518 68.868 0.144 0.000 0.954 101 T HN 0.687 nan 8.240 nan 0.000 0.438 102 K N 3.577 123.959 120.400 -0.029 0.000 2.285 102 K HA 0.451 4.772 4.320 0.001 0.000 0.286 102 K C -0.675 175.949 176.600 0.039 0.000 1.072 102 K CA -0.706 55.561 56.287 -0.034 0.000 0.913 102 K CB 0.444 32.925 32.500 -0.033 0.000 1.067 102 K HN 0.361 nan 8.250 nan 0.000 0.479 103 L N 4.073 125.336 121.223 0.068 0.000 2.289 103 L HA 0.336 4.677 4.340 0.001 0.000 0.285 103 L C -0.982 175.937 176.870 0.082 0.000 1.049 103 L CA 0.348 55.259 54.840 0.119 0.000 0.804 103 L CB 1.197 43.397 42.059 0.235 0.000 1.195 103 L HN 0.668 nan 8.230 nan 0.000 0.428 104 E N 4.751 125.007 120.200 0.093 0.000 2.256 104 E HA 0.344 4.694 4.350 0.001 0.000 0.268 104 E C -0.826 175.840 176.600 0.109 0.000 0.877 104 E CA -0.714 55.745 56.400 0.098 0.000 0.757 104 E CB 1.962 31.746 29.700 0.139 0.000 1.183 104 E HN 0.564 nan 8.360 nan 0.000 0.418 105 I N 4.001 124.617 120.570 0.077 0.000 2.725 105 I HA -0.075 4.096 4.170 0.001 0.000 0.296 105 I C 0.459 176.607 176.117 0.050 0.000 1.155 105 I CA 0.303 61.630 61.300 0.045 0.000 1.450 105 I CB -0.408 37.595 38.000 0.004 0.000 1.478 105 I HN 0.340 nan 8.210 nan 0.000 0.642 106 L N 8.261 129.512 121.223 0.046 0.000 2.562 106 L HA 0.091 4.432 4.340 0.001 0.000 0.271 106 L C 0.860 177.530 176.870 -0.333 0.000 1.167 106 L CA 0.193 54.995 54.840 -0.063 0.000 0.917 106 L CB -0.077 42.009 42.059 0.046 0.000 1.187 106 L HN 0.650 nan 8.230 nan 0.000 0.482 107 R N 4.782 124.784 120.500 -0.829 0.000 2.944 107 R HA 0.857 5.197 4.340 0.001 0.000 0.233 107 R C -0.525 175.460 176.300 -0.526 0.000 1.346 107 R CA -0.583 55.177 56.100 -0.565 0.000 1.082 107 R CB 0.632 30.694 30.300 -0.396 0.000 1.434 107 R HN 0.564 nan 8.270 nan 0.000 0.510 108 A N 1.244 123.919 122.820 -0.242 0.000 2.462 108 A HA 0.153 4.474 4.320 0.001 0.000 0.243 108 A C -0.669 176.905 177.584 -0.018 0.000 1.076 108 A CA -0.361 51.615 52.037 -0.102 0.000 0.773 108 A CB -0.191 18.785 19.000 -0.040 0.000 1.010 108 A HN 0.716 nan 8.150 nan 0.000 0.493 109 D N 0.457 120.916 120.400 0.099 0.000 2.478 109 D HA 0.397 5.037 4.640 0.001 0.000 0.234 109 D C 0.247 176.688 176.300 0.236 0.000 1.154 109 D CA 1.629 55.777 54.000 0.247 0.000 0.874 109 D CB 0.602 41.507 40.800 0.174 0.000 1.198 109 D HN 0.777 nan 8.370 nan 0.000 0.455 110 A N 0.653 123.692 122.820 0.366 0.000 2.449 110 A HA 0.713 5.034 4.320 0.001 0.000 0.302 110 A C -0.723 177.112 177.584 0.419 0.000 1.048 110 A CA -0.707 51.521 52.037 0.318 0.000 0.708 110 A CB 1.607 20.773 19.000 0.276 0.000 1.274 110 A HN 0.542 nan 8.150 nan 0.000 0.410 111 A N 3.529 126.523 122.820 0.291 0.000 2.320 111 A HA 0.689 5.010 4.320 0.001 0.000 0.287 111 A C -2.356 175.334 177.584 0.176 0.000 1.181 111 A CA -1.516 50.681 52.037 0.267 0.000 0.831 111 A CB -0.377 18.719 19.000 0.159 0.000 1.102 111 A HN 0.570 nan 8.150 nan 0.000 0.513 112 P HA 0.050 nan 4.420 nan 0.000 0.262 112 P C -0.227 177.089 177.300 0.027 0.000 1.199 112 P CA 0.401 63.500 63.100 -0.002 0.000 0.763 112 P CB 0.092 31.563 31.700 -0.382 0.000 0.790 113 T N 3.306 117.909 114.554 0.082 0.000 3.182 113 T HA 0.163 4.514 4.350 0.001 0.000 0.274 113 T C 0.705 175.436 174.700 0.051 0.000 0.997 113 T CA -0.299 61.839 62.100 0.062 0.000 1.082 113 T CB -0.575 68.340 68.868 0.078 0.000 1.005 113 T HN 0.113 nan 8.240 nan 0.000 0.688 114 V N 2.967 122.882 119.914 0.002 0.000 2.614 114 V HA 0.398 4.519 4.120 0.001 0.000 0.291 114 V C 0.637 176.717 176.094 -0.023 0.000 1.049 114 V CA -0.168 62.119 62.300 -0.021 0.000 1.038 114 V CB 1.446 33.219 31.823 -0.084 0.000 0.980 114 V HN 0.766 nan 8.190 nan 0.000 0.481 115 S N 4.207 119.900 115.700 -0.012 0.000 2.548 115 S HA 0.710 5.181 4.470 0.001 0.000 0.276 115 S C -1.038 173.402 174.600 -0.266 0.000 1.129 115 S CA -0.494 57.637 58.200 -0.114 0.000 0.931 115 S CB 1.311 64.572 63.200 0.101 0.000 1.068 115 S HN 0.649 nan 8.310 nan 0.000 0.480 116 I N 3.844 124.090 120.570 -0.540 0.000 2.608 116 I HA 0.647 4.818 4.170 0.001 0.000 0.295 116 I C -1.877 173.748 176.117 -0.819 0.000 1.049 116 I CA -0.984 60.046 61.300 -0.450 0.000 1.063 116 I CB 1.164 39.051 38.000 -0.187 0.000 1.248 116 I HN 0.617 nan 8.210 nan 0.000 0.424 117 F N 7.409 127.209 119.950 -0.249 0.000 2.529 117 F HA 0.550 5.078 4.527 0.002 0.000 0.320 117 F C -2.267 173.256 175.800 -0.463 0.000 1.118 117 F CA -2.040 55.751 58.000 -0.349 0.000 0.915 117 F CB 1.745 40.554 39.000 -0.319 0.000 1.161 117 F HN 0.224 nan 8.300 nan 0.000 0.445 118 P HA 0.277 nan 4.420 nan 0.000 0.278 118 P C -2.683 174.489 177.300 -0.213 0.000 1.238 118 P CA -1.679 61.101 63.100 -0.533 0.000 0.794 118 P CB 0.410 31.751 31.700 -0.598 0.000 0.955 119 P HA -0.001 nan 4.420 nan 0.000 0.267 119 P C -0.001 177.218 177.300 -0.135 0.000 1.195 119 P CA 0.614 63.566 63.100 -0.248 0.000 0.773 119 P CB 0.057 31.473 31.700 -0.473 0.000 0.837 120 S N 0.621 116.253 115.700 -0.113 0.000 2.585 120 S HA 0.058 4.529 4.470 0.001 0.000 0.273 120 S C 1.460 176.040 174.600 -0.033 0.000 1.339 120 S CA -0.113 58.049 58.200 -0.063 0.000 1.028 120 S CB 0.381 63.543 63.200 -0.064 0.000 0.906 120 S HN 0.583 nan 8.310 nan 0.000 0.528 121 S N 0.989 116.685 115.700 -0.005 0.000 2.469 121 S HA -0.143 4.327 4.470 0.001 0.000 0.238 121 S C 1.042 175.641 174.600 -0.000 0.000 0.998 121 S CA 0.958 59.166 58.200 0.012 0.000 0.957 121 S CB -0.361 62.852 63.200 0.021 0.000 0.764 121 S HN 0.708 nan 8.310 nan 0.000 0.514 122 E N 1.404 121.594 120.200 -0.016 0.000 2.086 122 E HA 0.008 4.359 4.350 0.001 0.000 0.190 122 E C 2.196 178.779 176.600 -0.030 0.000 0.975 122 E CA 0.792 57.180 56.400 -0.020 0.000 0.813 122 E CB -0.356 29.329 29.700 -0.025 0.000 0.768 122 E HN 0.651 nan 8.360 nan 0.000 0.457 123 Q N 0.496 120.267 119.800 -0.049 0.000 2.124 123 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 123 Q C 2.025 177.995 176.000 -0.050 0.000 0.977 123 Q CA 1.009 56.775 55.803 -0.062 0.000 0.850 123 Q CB 0.006 28.686 28.738 -0.097 0.000 0.901 123 Q HN 0.277 nan 8.270 nan 0.000 0.429 124 L N 0.233 121.432 121.223 -0.040 0.000 1.976 124 L HA -0.097 4.244 4.340 0.001 0.000 0.209 124 L C 1.100 177.975 176.870 0.009 0.000 1.071 124 L CA 0.797 55.632 54.840 -0.008 0.000 0.746 124 L CB -0.637 41.441 42.059 0.032 0.000 0.890 124 L HN 0.082 nan 8.230 nan 0.000 0.432 125 T N 1.072 115.632 114.554 0.010 0.000 2.709 125 T HA 0.031 4.382 4.350 0.001 0.000 0.269 125 T C 0.837 175.536 174.700 -0.002 0.000 1.008 125 T CA 0.985 63.089 62.100 0.007 0.000 1.194 125 T CB -0.024 68.846 68.868 0.004 0.000 0.986 125 T HN 0.650 nan 8.240 nan 0.000 0.508 126 S N 1.824 117.524 115.700 0.001 0.000 3.305 126 S HA -0.113 4.358 4.470 0.001 0.000 0.279 126 S C 1.120 175.716 174.600 -0.006 0.000 1.292 126 S CA 0.843 59.041 58.200 -0.005 0.000 0.914 126 S CB -2.200 60.993 63.200 -0.011 0.000 1.125 126 S HN 2.505 nan 8.310 nan 0.000 0.668 127 G N -0.376 108.426 108.800 0.002 0.000 2.323 127 G HA2 0.257 4.218 3.960 0.001 0.000 0.292 127 G HA3 0.257 4.218 3.960 0.001 0.000 0.292 127 G C 0.813 175.708 174.900 -0.008 0.000 1.040 127 G CA 0.516 45.620 45.100 0.007 0.000 0.942 127 G HN 2.188 nan 8.290 nan 0.000 0.506 128 G N -1.425 107.357 108.800 -0.029 0.000 2.524 128 G HA2 0.921 4.882 3.960 0.001 0.000 0.310 128 G HA3 0.921 4.882 3.960 0.001 0.000 0.310 128 G C -0.501 174.330 174.900 -0.115 0.000 1.279 128 G CA -0.080 44.983 45.100 -0.062 0.000 0.974 128 G HN 1.685 nan 8.290 nan 0.000 0.484 129 A N 1.041 123.762 122.820 -0.165 0.000 2.499 129 A HA 0.733 5.054 4.320 0.001 0.000 0.280 129 A C -0.365 177.020 177.584 -0.333 0.000 1.135 129 A CA -0.479 51.358 52.037 -0.333 0.000 0.744 129 A CB 1.293 20.003 19.000 -0.482 0.000 1.213 129 A HN 0.707 nan 8.150 nan 0.000 0.434 130 S N 1.196 116.705 115.700 -0.317 0.000 2.456 130 S HA 0.521 4.992 4.470 0.001 0.000 0.316 130 S C -0.253 174.167 174.600 -0.300 0.000 1.089 130 S CA -0.436 57.592 58.200 -0.286 0.000 1.101 130 S CB 1.333 64.412 63.200 -0.202 0.000 0.995 130 S HN 0.623 nan 8.310 nan 0.000 0.468 131 V N 4.611 124.323 119.914 -0.336 0.000 2.350 131 V HA 0.376 4.497 4.120 0.001 0.000 0.276 131 V C -0.030 176.054 176.094 -0.017 0.000 1.028 131 V CA -0.666 61.527 62.300 -0.179 0.000 0.860 131 V CB 1.033 32.768 31.823 -0.146 0.000 0.990 131 V HN 0.651 nan 8.190 nan 0.000 0.453 132 V N 3.799 123.742 119.914 0.049 0.000 2.539 132 V HA 0.464 4.585 4.120 0.001 0.000 0.292 132 V C 0.029 176.205 176.094 0.138 0.000 1.045 132 V CA -0.450 61.866 62.300 0.027 0.000 0.945 132 V CB 1.650 33.318 31.823 -0.258 0.000 0.993 132 V HN 0.977 nan 8.190 nan 0.000 0.464 133 c N 6.160 124.848 118.600 0.147 0.000 2.432 133 c HA 0.651 5.222 4.570 0.001 0.000 0.334 133 c C -0.951 173.216 174.090 0.127 0.000 1.155 133 c CA -0.607 55.756 56.329 0.057 0.000 1.335 133 c CB 0.101 42.560 42.510 -0.085 0.000 1.964 133 c HN 0.686 nan 8.230 nan 0.000 0.444 134 F N 6.846 126.878 119.950 0.135 0.000 2.350 134 F HA 0.448 4.976 4.527 0.001 0.000 0.365 134 F C 0.368 176.186 175.800 0.031 0.000 1.122 134 F CA -0.984 57.075 58.000 0.098 0.000 1.139 134 F CB 0.944 40.053 39.000 0.182 0.000 1.220 134 F HN 0.398 nan 8.300 nan 0.000 0.499 135 L N 4.588 125.917 121.223 0.177 0.000 2.315 135 L HA 0.387 4.728 4.340 0.001 0.000 0.278 135 L C -0.164 176.840 176.870 0.223 0.000 1.088 135 L CA -0.275 54.605 54.840 0.066 0.000 0.899 135 L CB -0.240 41.726 42.059 -0.154 0.000 1.277 135 L HN 0.490 nan 8.230 nan 0.000 0.431 136 N N 2.858 121.680 118.700 0.203 0.000 2.508 136 N HA 0.274 5.015 4.740 0.001 0.000 0.285 136 N C -0.373 175.303 175.510 0.276 0.000 1.144 136 N CA -0.851 52.310 53.050 0.184 0.000 0.978 136 N CB 0.564 39.100 38.487 0.083 0.000 1.180 136 N HN 0.480 nan 8.380 nan 0.000 0.484 137 N N 1.078 119.865 118.700 0.144 0.000 2.573 137 N HA -0.195 4.545 4.740 0.001 0.000 0.280 137 N C -1.657 173.994 175.510 0.236 0.000 1.187 137 N CA 0.975 54.083 53.050 0.098 0.000 0.717 137 N CB -1.037 37.499 38.487 0.083 0.000 0.899 137 N HN 0.462 nan 8.380 nan 0.000 0.546 138 F N -0.601 119.418 119.950 0.116 0.000 2.608 138 F HA 0.673 5.201 4.527 0.001 0.000 0.309 138 F C -1.303 174.693 175.800 0.327 0.000 1.103 138 F CA -1.281 56.803 58.000 0.139 0.000 0.954 138 F CB 1.140 40.048 39.000 -0.153 0.000 1.267 138 F HN 0.038 nan 8.300 nan 0.000 0.444 139 Y N 4.624 125.204 120.300 0.468 0.000 2.425 139 Y HA 0.653 5.204 4.550 0.001 0.000 0.344 139 Y C -2.521 173.688 175.900 0.514 0.000 0.969 139 Y CA -2.377 55.980 58.100 0.428 0.000 1.052 139 Y CB 2.578 41.193 38.460 0.258 0.000 1.215 139 Y HN 0.483 nan 8.280 nan 0.000 0.451 140 P HA 0.000 nan 4.420 nan 0.000 0.317 140 P C -0.291 176.898 177.300 -0.185 0.000 1.316 140 P CA 0.337 63.133 63.100 -0.507 0.000 0.744 140 P CB 0.827 32.370 31.700 -0.262 0.000 1.521 141 K N -1.372 118.708 120.400 -0.534 0.000 2.323 141 K HA 0.081 4.401 4.320 0.001 0.000 0.197 141 K C -0.240 176.396 176.600 0.059 0.000 1.043 141 K CA 0.303 56.187 56.287 -0.672 0.000 0.997 141 K CB -0.647 30.964 32.500 -1.482 0.000 0.807 141 K HN 0.104 nan 8.250 nan 0.000 0.497 142 D N 1.621 122.054 120.400 0.057 0.000 2.488 142 D HA 0.231 4.872 4.640 0.001 0.000 0.238 142 D C -0.652 175.823 176.300 0.292 0.000 1.138 142 D CA 0.668 54.764 54.000 0.160 0.000 0.873 142 D CB 0.765 41.616 40.800 0.085 0.000 1.183 142 D HN 0.246 nan 8.370 nan 0.000 0.458 143 I N 1.506 122.231 120.570 0.258 0.000 2.800 143 I HA 0.192 4.363 4.170 0.001 0.000 0.294 143 I C -1.601 174.590 176.117 0.123 0.000 1.538 143 I CA -0.628 60.727 61.300 0.093 0.000 1.010 143 I CB 1.587 39.442 38.000 -0.242 0.000 1.381 143 I HN 0.252 nan 8.210 nan 0.000 0.462 144 N N 4.973 123.692 118.700 0.032 0.000 2.399 144 N HA 0.456 5.197 4.740 0.001 0.000 0.280 144 N C -1.520 173.970 175.510 -0.033 0.000 1.008 144 N CA -0.435 52.640 53.050 0.041 0.000 0.894 144 N CB 2.989 41.506 38.487 0.049 0.000 1.273 144 N HN 0.157 nan 8.380 nan 0.000 0.486 145 V N 2.540 122.435 119.914 -0.031 0.000 2.532 145 V HA 0.457 4.578 4.120 0.001 0.000 0.295 145 V C -0.538 175.547 176.094 -0.016 0.000 1.041 145 V CA -0.138 62.111 62.300 -0.085 0.000 0.926 145 V CB 1.553 33.308 31.823 -0.115 0.000 0.992 145 V HN 0.595 nan 8.190 nan 0.000 0.457 146 K N 4.515 124.867 120.400 -0.080 0.000 2.525 146 K HA 0.399 4.720 4.320 0.001 0.000 0.254 146 K C -2.030 174.532 176.600 -0.063 0.000 0.934 146 K CA -0.621 55.676 56.287 0.017 0.000 0.802 146 K CB 1.701 34.212 32.500 0.018 0.000 1.295 146 K HN 0.666 nan 8.250 nan 0.000 0.433 147 W N 2.538 123.845 121.300 0.011 0.000 2.512 147 W HA 0.445 5.106 4.660 0.001 0.000 0.335 147 W C -0.251 176.285 176.519 0.028 0.000 1.088 147 W CA -0.401 56.961 57.345 0.028 0.000 1.236 147 W CB 1.328 30.810 29.460 0.037 0.000 1.307 147 W HN 0.216 nan 8.180 nan 0.000 0.567 148 K N 3.617 124.169 120.400 0.253 0.000 2.502 148 K HA 0.458 4.779 4.320 0.001 0.000 0.254 148 K C -0.951 175.739 176.600 0.150 0.000 0.947 148 K CA -0.607 55.768 56.287 0.146 0.000 0.834 148 K CB 1.503 34.033 32.500 0.049 0.000 1.112 148 K HN 0.325 nan 8.250 nan 0.000 0.427 149 I N 3.414 124.026 120.570 0.071 0.000 2.297 149 I HA 0.078 4.249 4.170 0.001 0.000 0.291 149 I C -0.406 175.590 176.117 -0.201 0.000 1.033 149 I CA -0.416 60.815 61.300 -0.114 0.000 1.253 149 I CB 0.911 38.804 38.000 -0.178 0.000 1.396 149 I HN 0.649 nan 8.210 nan 0.000 0.476 150 D N 5.953 126.205 120.400 -0.246 0.000 2.803 150 D HA -0.190 4.451 4.640 0.001 0.000 0.233 150 D C 1.269 177.526 176.300 -0.072 0.000 1.182 150 D CA 1.415 55.333 54.000 -0.136 0.000 0.726 150 D CB -0.764 40.014 40.800 -0.037 0.000 0.987 150 D HN 1.122 nan 8.370 nan 0.000 0.412 151 G N -0.493 108.269 108.800 -0.064 0.000 2.205 151 G HA2 -0.370 3.591 3.960 0.001 0.000 0.269 151 G HA3 -0.370 3.591 3.960 0.001 0.000 0.269 151 G C 0.470 175.362 174.900 -0.013 0.000 0.977 151 G CA 0.914 45.995 45.100 -0.033 0.000 0.652 151 G HN 0.751 nan 8.290 nan 0.000 0.539 152 S N -0.089 115.603 115.700 -0.013 0.000 2.489 152 S HA 0.498 4.969 4.470 0.001 0.000 0.291 152 S C 0.230 174.845 174.600 0.024 0.000 1.151 152 S CA -0.438 57.764 58.200 0.002 0.000 1.082 152 S CB 1.264 64.462 63.200 -0.002 0.000 1.019 152 S HN 0.414 nan 8.310 nan 0.000 0.492 153 E N 1.740 121.961 120.200 0.034 0.000 2.413 153 E HA 0.148 4.499 4.350 0.001 0.000 0.263 153 E C -0.333 176.305 176.600 0.064 0.000 1.015 153 E CA 0.008 56.443 56.400 0.058 0.000 0.916 153 E CB 0.488 30.216 29.700 0.047 0.000 0.947 153 E HN 0.354 nan 8.360 nan 0.000 0.440 154 R N 2.461 123.022 120.500 0.102 0.000 2.538 154 R HA 0.149 4.490 4.340 0.001 0.000 0.292 154 R C -0.469 175.884 176.300 0.088 0.000 1.008 154 R CA -0.082 56.066 56.100 0.080 0.000 0.896 154 R CB 1.042 31.389 30.300 0.078 0.000 1.187 154 R HN 0.563 nan 8.270 nan 0.000 0.440 155 Q N 1.611 121.440 119.800 0.049 0.000 2.185 155 Q HA 0.332 4.673 4.340 0.001 0.000 0.234 155 Q C -0.594 175.416 176.000 0.017 0.000 0.819 155 Q CA -0.138 55.695 55.803 0.049 0.000 0.961 155 Q CB 0.860 29.628 28.738 0.050 0.000 1.140 155 Q HN 0.423 nan 8.270 nan 0.000 0.492 156 N N 0.023 118.719 118.700 -0.007 0.000 2.444 156 N HA 0.401 5.142 4.740 0.001 0.000 0.262 156 N C 0.102 175.573 175.510 -0.065 0.000 0.974 156 N CA 0.433 53.469 53.050 -0.024 0.000 0.933 156 N CB 1.664 40.145 38.487 -0.011 0.000 1.137 156 N HN 0.238 nan 8.380 nan 0.000 0.498 157 G N -0.065 108.690 108.800 -0.074 0.000 2.163 157 G HA2 -0.225 3.736 3.960 0.001 0.000 0.213 157 G HA3 -0.225 3.736 3.960 0.001 0.000 0.213 157 G C -0.122 174.673 174.900 -0.176 0.000 0.991 157 G CA 0.112 45.141 45.100 -0.118 0.000 0.653 157 G HN 0.628 nan 8.290 nan 0.000 0.518 158 V N -0.841 118.989 119.914 -0.140 0.000 2.546 158 V HA 0.839 4.960 4.120 0.001 0.000 0.284 158 V C 0.440 176.512 176.094 -0.038 0.000 1.050 158 V CA -0.930 61.292 62.300 -0.130 0.000 0.981 158 V CB 1.765 33.568 31.823 -0.034 0.000 0.990 158 V HN 0.332 nan 8.190 nan 0.000 0.474 159 L N 4.443 125.653 121.223 -0.022 0.000 2.446 159 L HA 0.555 4.896 4.340 0.001 0.000 0.268 159 L C -0.810 176.090 176.870 0.049 0.000 0.975 159 L CA -0.450 54.405 54.840 0.024 0.000 0.848 159 L CB 1.918 43.981 42.059 0.006 0.000 1.225 159 L HN 0.731 nan 8.230 nan 0.000 0.410 160 N N 2.005 120.750 118.700 0.076 0.000 2.456 160 N HA 0.587 5.328 4.740 0.001 0.000 0.296 160 N C -0.547 175.029 175.510 0.111 0.000 1.102 160 N CA -0.418 52.632 53.050 -0.001 0.000 0.924 160 N CB 2.254 40.667 38.487 -0.123 0.000 1.186 160 N HN 0.541 nan 8.380 nan 0.000 0.492 161 S N 0.140 115.856 115.700 0.026 0.000 2.653 161 S HA 0.314 4.785 4.470 0.001 0.000 0.268 161 S C -1.209 173.528 174.600 0.227 0.000 1.153 161 S CA -1.019 57.339 58.200 0.264 0.000 1.036 161 S CB 0.337 63.647 63.200 0.183 0.000 1.103 161 S HN 0.479 nan 8.310 nan 0.000 0.466 162 W N 3.081 124.432 121.300 0.085 0.000 2.251 162 W HA 0.348 5.009 4.660 0.001 0.000 0.329 162 W C 1.068 177.626 176.519 0.066 0.000 1.234 162 W CA -0.539 56.863 57.345 0.095 0.000 1.228 162 W CB 1.465 30.979 29.460 0.090 0.000 1.135 162 W HN 0.802 nan 8.180 nan 0.000 0.576 163 T N -1.088 113.622 114.554 0.261 0.000 2.828 163 T HA 0.040 4.391 4.350 0.001 0.000 0.290 163 T C 0.037 174.849 174.700 0.187 0.000 1.019 163 T CA -0.715 61.474 62.100 0.148 0.000 1.031 163 T CB 1.633 70.525 68.868 0.040 0.000 1.001 163 T HN 0.237 nan 8.240 nan 0.000 0.531 164 D N 0.062 120.518 120.400 0.095 0.000 2.360 164 D HA 0.059 4.700 4.640 0.001 0.000 0.242 164 D C 0.268 176.523 176.300 -0.074 0.000 1.184 164 D CA -0.262 53.780 54.000 0.069 0.000 0.930 164 D CB 0.840 41.654 40.800 0.023 0.000 1.161 164 D HN 0.712 nan 8.370 nan 0.000 0.447 165 Q N 1.390 121.062 119.800 -0.214 0.000 2.308 165 Q HA -0.097 4.243 4.340 0.001 0.000 0.313 165 Q C -0.483 175.332 176.000 -0.308 0.000 1.075 165 Q CA 0.036 55.508 55.803 -0.552 0.000 0.995 165 Q CB 0.461 28.922 28.738 -0.462 0.000 1.107 165 Q HN 0.279 nan 8.270 nan 0.000 0.380 166 D N 1.641 121.850 120.400 -0.319 0.000 2.443 166 D HA -0.054 4.587 4.640 0.001 0.000 0.239 166 D C 0.748 176.969 176.300 -0.131 0.000 1.136 166 D CA 0.703 54.595 54.000 -0.180 0.000 0.879 166 D CB 1.054 41.759 40.800 -0.158 0.000 1.195 166 D HN 0.609 nan 8.370 nan 0.000 0.443 167 S N 3.683 119.330 115.700 -0.088 0.000 2.362 167 S HA -0.108 4.363 4.470 0.001 0.000 0.221 167 S C 1.688 176.258 174.600 -0.050 0.000 1.032 167 S CA 0.376 58.539 58.200 -0.061 0.000 0.973 167 S CB -0.162 63.012 63.200 -0.044 0.000 0.849 167 S HN 0.387 nan 8.310 nan 0.000 0.465 168 K N 2.201 122.572 120.400 -0.047 0.000 2.074 168 K HA -0.143 4.178 4.320 0.001 0.000 0.209 168 K C 0.727 177.305 176.600 -0.036 0.000 1.048 168 K CA 2.036 58.302 56.287 -0.036 0.000 0.926 168 K CB -0.532 31.948 32.500 -0.033 0.000 0.713 168 K HN 0.904 nan 8.250 nan 0.000 0.444 169 D N -3.814 116.557 120.400 -0.048 0.000 2.640 169 D HA 0.100 4.741 4.640 0.001 0.000 0.282 169 D C -0.546 175.721 176.300 -0.055 0.000 1.558 169 D CA -0.148 53.827 54.000 -0.041 0.000 0.820 169 D CB 0.220 41.006 40.800 -0.024 0.000 1.243 169 D HN -0.206 nan 8.370 nan 0.000 0.456 170 S N 0.173 115.822 115.700 -0.086 0.000 3.549 170 S HA -0.211 4.260 4.470 0.001 0.000 0.366 170 S C 0.870 175.410 174.600 -0.100 0.000 1.012 170 S CA 1.131 59.264 58.200 -0.111 0.000 1.141 170 S CB -1.895 61.267 63.200 -0.063 0.000 0.910 170 S HN 0.765 nan 8.310 nan 0.000 0.471 171 T N -1.657 112.800 114.554 -0.161 0.000 3.204 171 T HA 0.732 5.083 4.350 0.001 0.000 0.312 171 T C -0.097 174.282 174.700 -0.536 0.000 1.254 171 T CA -0.360 61.654 62.100 -0.143 0.000 0.913 171 T CB 0.501 69.322 68.868 -0.079 0.000 2.143 171 T HN 0.271 nan 8.240 nan 0.000 0.569 172 Y N -1.289 118.771 120.300 -0.400 0.000 2.581 172 Y HA 0.567 5.118 4.550 0.001 0.000 0.337 172 Y C -0.269 175.234 175.900 -0.663 0.000 1.108 172 Y CA -0.951 56.811 58.100 -0.564 0.000 1.033 172 Y CB 2.596 40.555 38.460 -0.835 0.000 1.318 172 Y HN 0.711 nan 8.280 nan 0.000 0.459 173 S N 2.728 118.337 115.700 -0.152 0.000 2.671 173 S HA 0.765 5.236 4.470 0.001 0.000 0.299 173 S C -1.441 173.230 174.600 0.118 0.000 1.116 173 S CA -0.803 57.401 58.200 0.006 0.000 0.912 173 S CB 2.082 65.261 63.200 -0.034 0.000 1.130 173 S HN 0.543 nan 8.310 nan 0.000 0.501 174 M N 1.737 121.415 119.600 0.130 0.000 2.465 174 M HA 0.478 4.959 4.480 0.001 0.000 0.284 174 M C -1.819 174.453 176.300 -0.048 0.000 1.212 174 M CA -0.294 54.933 55.300 -0.122 0.000 0.910 174 M CB 2.179 34.632 32.600 -0.244 0.000 1.725 174 M HN 0.655 nan 8.290 nan 0.000 0.477 175 S N 1.558 117.192 115.700 -0.110 0.000 2.776 175 S HA 0.555 5.026 4.470 0.001 0.000 0.284 175 S C -1.382 173.238 174.600 0.033 0.000 1.160 175 S CA -0.246 58.017 58.200 0.106 0.000 1.051 175 S CB 1.242 64.541 63.200 0.165 0.000 1.037 175 S HN 0.653 nan 8.310 nan 0.000 0.485 176 S N 3.185 118.957 115.700 0.120 0.000 2.437 176 S HA 0.732 5.203 4.470 0.001 0.000 0.305 176 S C -0.657 174.108 174.600 0.276 0.000 1.109 176 S CA -0.298 58.028 58.200 0.210 0.000 1.099 176 S CB 0.913 64.336 63.200 0.371 0.000 1.004 176 S HN 0.716 nan 8.310 nan 0.000 0.475 177 T N 4.803 119.417 114.554 0.100 0.000 2.824 177 T HA 0.497 4.848 4.350 0.001 0.000 0.282 177 T C -1.037 173.490 174.700 -0.289 0.000 0.993 177 T CA -0.472 61.597 62.100 -0.052 0.000 0.967 177 T CB 1.265 70.097 68.868 -0.059 0.000 0.960 177 T HN 0.477 nan 8.240 nan 0.000 0.441 178 L N 3.326 124.194 121.223 -0.591 0.000 2.298 178 L HA 0.601 4.942 4.340 0.001 0.000 0.284 178 L C -0.461 176.126 176.870 -0.471 0.000 1.013 178 L CA 0.066 54.454 54.840 -0.753 0.000 0.824 178 L CB 1.345 42.535 42.059 -1.448 0.000 1.221 178 L HN 0.629 nan 8.230 nan 0.000 0.418 179 T N 6.468 120.832 114.554 -0.316 0.000 2.770 179 T HA 0.663 5.013 4.350 0.001 0.000 0.283 179 T C -0.372 174.229 174.700 -0.165 0.000 0.988 179 T CA -0.306 61.662 62.100 -0.220 0.000 0.957 179 T CB 0.701 69.476 68.868 -0.155 0.000 0.930 179 T HN 0.415 nan 8.240 nan 0.000 0.443 180 L N 2.001 123.139 121.223 -0.141 0.000 2.327 180 L HA 0.646 4.987 4.340 0.001 0.000 0.258 180 L C 0.841 177.696 176.870 -0.024 0.000 1.024 180 L CA -1.383 53.424 54.840 -0.055 0.000 0.825 180 L CB 2.163 44.224 42.059 0.003 0.000 1.386 180 L HN 0.625 nan 8.230 nan 0.000 0.417 181 T N -3.070 111.498 114.554 0.024 0.000 2.868 181 T HA 0.099 4.450 4.350 0.001 0.000 0.292 181 T C 0.895 175.647 174.700 0.086 0.000 1.028 181 T CA -0.498 61.623 62.100 0.035 0.000 1.059 181 T CB 1.303 70.195 68.868 0.040 0.000 0.991 181 T HN 0.705 nan 8.240 nan 0.000 0.531 182 K N 0.891 121.336 120.400 0.076 0.000 2.113 182 K HA -0.205 4.116 4.320 0.001 0.000 0.208 182 K C 1.238 177.949 176.600 0.184 0.000 1.047 182 K CA 2.147 58.517 56.287 0.138 0.000 0.928 182 K CB -0.331 32.224 32.500 0.092 0.000 0.716 182 K HN 0.732 nan 8.250 nan 0.000 0.446 183 D N 0.404 120.875 120.400 0.120 0.000 2.084 183 D HA -0.189 4.452 4.640 0.001 0.000 0.199 183 D C 1.839 178.216 176.300 0.127 0.000 0.981 183 D CA 1.042 55.100 54.000 0.097 0.000 0.841 183 D CB -0.585 40.250 40.800 0.059 0.000 0.997 183 D HN 0.274 nan 8.370 nan 0.000 0.454 184 E N 0.521 120.803 120.200 0.136 0.000 2.164 184 E HA -0.291 4.060 4.350 0.001 0.000 0.206 184 E C 2.085 178.869 176.600 0.307 0.000 1.032 184 E CA 1.317 57.826 56.400 0.182 0.000 0.832 184 E CB -0.624 29.159 29.700 0.138 0.000 0.742 184 E HN 0.478 nan 8.360 nan 0.000 0.460 185 Y N 0.866 121.268 120.300 0.170 0.000 2.220 185 Y HA 0.035 4.586 4.550 0.002 0.000 0.291 185 Y C 1.699 177.769 175.900 0.284 0.000 1.129 185 Y CA 1.926 60.178 58.100 0.255 0.000 1.161 185 Y CB -0.153 38.380 38.460 0.121 0.000 0.997 185 Y HN 0.080 nan 8.280 nan 0.000 0.522 186 E N 0.247 120.463 120.200 0.026 0.000 2.516 186 E HA -0.076 4.275 4.350 0.001 0.000 0.199 186 E C 1.132 177.665 176.600 -0.112 0.000 1.069 186 E CA 0.174 56.501 56.400 -0.123 0.000 0.876 186 E CB -0.043 29.657 29.700 -0.000 0.000 0.843 186 E HN 0.480 nan 8.360 nan 0.000 0.530 187 R N 0.734 121.190 120.500 -0.074 0.000 2.480 187 R HA 0.151 4.492 4.340 0.001 0.000 0.277 187 R C -0.095 175.876 176.300 -0.549 0.000 1.008 187 R CA 0.217 56.174 56.100 -0.238 0.000 1.090 187 R CB 0.204 30.375 30.300 -0.216 0.000 1.234 187 R HN 0.132 nan 8.270 nan 0.000 0.549 188 H N -2.002 116.960 119.070 -0.180 0.000 3.014 188 H HA 0.104 4.661 4.556 0.001 0.000 0.337 188 H C -0.256 174.837 175.328 -0.391 0.000 1.320 188 H CA -0.686 55.195 56.048 -0.277 0.000 1.128 188 H CB 1.869 31.432 29.762 -0.332 0.000 1.862 188 H HN -0.110 nan 8.280 nan 0.000 0.536 189 N N -0.151 118.376 118.700 -0.287 0.000 2.672 189 N HA -0.058 4.683 4.740 0.001 0.000 0.229 189 N C -0.178 175.045 175.510 -0.477 0.000 1.043 189 N CA 0.481 53.334 53.050 -0.328 0.000 0.932 189 N CB 0.680 39.044 38.487 -0.206 0.000 1.500 189 N HN 0.418 nan 8.380 nan 0.000 0.445 190 S N -0.128 115.293 115.700 -0.464 0.000 2.422 190 S HA 0.377 4.848 4.470 0.001 0.000 0.308 190 S C -1.224 173.088 174.600 -0.481 0.000 1.097 190 S CA -0.658 57.291 58.200 -0.420 0.000 1.099 190 S CB -0.018 63.045 63.200 -0.229 0.000 0.976 190 S HN 0.204 nan 8.310 nan 0.000 0.471 191 Y N 2.545 122.681 120.300 -0.274 0.000 2.331 191 Y HA 0.507 5.058 4.550 0.002 0.000 0.338 191 Y C 0.953 176.885 175.900 0.054 0.000 0.976 191 Y CA -0.552 57.533 58.100 -0.025 0.000 1.137 191 Y CB 2.061 40.596 38.460 0.125 0.000 1.172 191 Y HN 0.840 nan 8.280 nan 0.000 0.478 192 T N 0.688 115.375 114.554 0.222 0.000 2.863 192 T HA 0.493 4.843 4.350 0.001 0.000 0.285 192 T C -1.160 173.431 174.700 -0.181 0.000 1.009 192 T CA -0.768 61.347 62.100 0.024 0.000 0.989 192 T CB 1.347 70.204 68.868 -0.018 0.000 1.004 192 T HN 0.742 nan 8.240 nan 0.000 0.455 193 c N 4.130 122.492 118.600 -0.398 0.000 2.344 193 c HA 0.639 5.210 4.570 0.001 0.000 0.326 193 c C -0.293 173.537 174.090 -0.435 0.000 1.201 193 c CA -0.419 55.446 56.329 -0.773 0.000 1.410 193 c CB -0.514 41.400 42.510 -0.993 0.000 2.070 193 c HN 1.097 nan 8.230 nan 0.000 0.445 194 E N 4.357 124.341 120.200 -0.360 0.000 2.102 194 E HA 0.615 4.965 4.350 0.001 0.000 0.263 194 E C -0.490 175.998 176.600 -0.187 0.000 0.894 194 E CA -0.203 56.073 56.400 -0.207 0.000 0.746 194 E CB 1.343 30.963 29.700 -0.132 0.000 1.129 194 E HN 0.882 nan 8.360 nan 0.000 0.416 195 A N 3.958 126.674 122.820 -0.174 0.000 2.252 195 A HA 0.395 4.715 4.320 0.001 0.000 0.309 195 A C -0.256 177.258 177.584 -0.117 0.000 1.285 195 A CA -0.445 51.488 52.037 -0.173 0.000 0.900 195 A CB 1.156 20.025 19.000 -0.219 0.000 1.157 195 A HN 0.533 nan 8.150 nan 0.000 0.536 196 T N 2.992 117.494 114.554 -0.087 0.000 2.756 196 T HA 0.454 4.804 4.350 0.001 0.000 0.290 196 T C -0.392 174.322 174.700 0.023 0.000 0.985 196 T CA 0.113 62.197 62.100 -0.026 0.000 0.955 196 T CB 0.092 68.954 68.868 -0.010 0.000 0.930 196 T HN 0.771 nan 8.240 nan 0.000 0.451 197 H N 1.641 120.654 119.070 -0.095 0.000 2.810 197 H HA 0.508 5.065 4.556 0.001 0.000 0.316 197 H C 1.012 176.327 175.328 -0.021 0.000 1.426 197 H CA -1.217 54.783 56.048 -0.080 0.000 1.413 197 H CB 1.511 31.209 29.762 -0.106 0.000 1.874 197 H HN 0.439 nan 8.280 nan 0.000 0.737 198 K N -0.701 119.430 120.400 -0.449 0.000 2.314 198 K HA -0.031 4.289 4.320 0.001 0.000 0.198 198 K C 1.045 177.483 176.600 -0.270 0.000 1.045 198 K CA 1.059 57.155 56.287 -0.319 0.000 0.988 198 K CB 0.119 32.438 32.500 -0.300 0.000 0.783 198 K HN 0.718 nan 8.250 nan 0.000 0.484 199 T N -1.623 112.717 114.554 -0.357 0.000 3.025 199 T HA -0.041 4.310 4.350 0.001 0.000 0.270 199 T C 0.817 175.505 174.700 -0.020 0.000 1.126 199 T CA 0.392 62.432 62.100 -0.101 0.000 1.105 199 T CB 0.013 68.920 68.868 0.065 0.000 0.884 199 T HN 0.053 nan 8.240 nan 0.000 0.522 200 S N -0.917 114.773 115.700 -0.017 0.000 2.537 200 S HA 0.438 4.909 4.470 0.001 0.000 0.270 200 S C 0.453 175.049 174.600 -0.007 0.000 1.142 200 S CA -0.317 57.883 58.200 -0.001 0.000 0.870 200 S CB 1.777 64.985 63.200 0.013 0.000 1.112 200 S HN 0.094 nan 8.310 nan 0.000 0.466 201 T N 1.911 116.461 114.554 -0.006 0.000 3.148 201 T HA 0.273 4.624 4.350 0.001 0.000 0.253 201 T C 0.260 174.956 174.700 -0.005 0.000 1.134 201 T CA 0.778 62.874 62.100 -0.007 0.000 1.051 201 T CB -0.621 68.243 68.868 -0.006 0.000 0.959 201 T HN 0.797 nan 8.240 nan 0.000 0.525 202 S N 2.156 117.853 115.700 -0.005 0.000 2.557 202 S HA 0.688 5.159 4.470 0.001 0.000 0.291 202 S C -3.134 171.460 174.600 -0.011 0.000 1.116 202 S CA -1.485 56.709 58.200 -0.008 0.000 0.992 202 S CB 2.040 65.235 63.200 -0.008 0.000 1.028 202 S HN 0.097 nan 8.310 nan 0.000 0.484 203 P HA 0.275 nan 4.420 nan 0.000 0.271 203 P C -0.631 176.644 177.300 -0.041 0.000 1.218 203 P CA -0.392 62.688 63.100 -0.033 0.000 0.780 203 P CB 0.434 32.109 31.700 -0.041 0.000 0.901 204 I N 2.734 123.271 120.570 -0.055 0.000 2.294 204 I HA 0.061 4.232 4.170 0.001 0.000 0.295 204 I C 0.648 176.713 176.117 -0.086 0.000 1.098 204 I CA -0.800 60.464 61.300 -0.061 0.000 1.277 204 I CB 0.517 38.480 38.000 -0.061 0.000 1.434 204 I HN 0.096 nan 8.210 nan 0.000 0.498 205 V N 4.448 124.318 119.914 -0.074 0.000 2.432 205 V HA 0.463 4.583 4.120 0.001 0.000 0.271 205 V C 0.019 176.062 176.094 -0.085 0.000 1.046 205 V CA -0.508 61.739 62.300 -0.088 0.000 0.945 205 V CB 0.742 32.526 31.823 -0.066 0.000 0.992 205 V HN 0.529 nan 8.190 nan 0.000 0.471 206 K N 3.443 123.775 120.400 -0.113 0.000 2.443 206 K HA 0.747 5.068 4.320 0.001 0.000 0.252 206 K C -0.919 175.639 176.600 -0.070 0.000 0.933 206 K CA -0.333 55.898 56.287 -0.093 0.000 0.792 206 K CB 2.412 34.843 32.500 -0.115 0.000 1.185 206 K HN 0.874 nan 8.250 nan 0.000 0.425 207 S N 1.467 117.169 115.700 0.003 0.000 2.671 207 S HA 0.752 5.222 4.470 0.001 0.000 0.277 207 S C -1.301 173.430 174.600 0.218 0.000 1.165 207 S CA -0.918 57.339 58.200 0.094 0.000 0.822 207 S CB 1.413 64.626 63.200 0.021 0.000 1.150 207 S HN 0.563 nan 8.310 nan 0.000 0.479 208 F N -0.482 119.495 119.950 0.045 0.000 2.654 208 F HA 0.722 5.250 4.527 0.001 0.000 0.308 208 F C -1.572 174.278 175.800 0.084 0.000 1.108 208 F CA -0.881 57.151 58.000 0.053 0.000 0.957 208 F CB 1.233 40.269 39.000 0.060 0.000 1.309 208 F HN 0.352 nan 8.300 nan 0.000 0.446 209 N N 2.558 121.193 118.700 -0.109 0.000 2.372 209 N HA 0.379 5.120 4.740 0.001 0.000 0.291 209 N C 0.148 175.624 175.510 -0.056 0.000 1.024 209 N CA -0.797 52.126 53.050 -0.212 0.000 0.873 209 N CB 2.427 40.854 38.487 -0.100 0.000 1.206 209 N HN 0.759 nan 8.380 nan 0.000 0.486 210 R N 0.831 121.267 120.500 -0.107 0.000 2.115 210 R HA 0.086 4.427 4.340 0.001 0.000 0.226 210 R C 1.129 177.462 176.300 0.054 0.000 1.100 210 R CA 0.631 56.780 56.100 0.080 0.000 0.980 210 R CB -0.109 30.212 30.300 0.034 0.000 0.875 210 R HN 0.602 nan 8.270 nan 0.000 0.445 211 A N 0.000 122.814 122.820 -0.010 0.000 2.254 211 A HA 0.000 4.321 4.320 0.001 0.000 0.244 211 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 211 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486