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_F 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 0.000 176.268 176.300 -0.053 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.057 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 2 I N 0.763 121.305 120.570 -0.046 0.000 2.996 2 I HA -0.100 4.070 4.170 -0.001 0.000 0.310 2 I C 0.684 176.774 176.117 -0.044 0.000 1.225 2 I CA 0.183 61.462 61.300 -0.035 0.000 1.442 2 I CB -0.061 37.920 38.000 -0.031 0.000 1.334 2 I HN 0.240 nan 8.210 nan 0.000 0.550 3 V N 8.275 128.176 119.914 -0.022 0.000 2.348 3 V HA 0.283 4.402 4.120 -0.001 0.000 0.270 3 V C 0.466 176.560 176.094 -0.001 0.000 1.037 3 V CA -0.469 61.823 62.300 -0.013 0.000 0.872 3 V CB 1.263 33.084 31.823 -0.003 0.000 1.002 3 V HN 0.440 nan 8.190 nan 0.000 0.464 4 L N 5.013 126.234 121.223 -0.002 0.000 2.307 4 L HA 0.626 4.966 4.340 -0.001 0.000 0.282 4 L C 0.196 177.087 176.870 0.035 0.000 1.051 4 L CA -0.009 54.836 54.840 0.009 0.000 0.804 4 L CB 1.775 43.822 42.059 -0.019 0.000 1.197 4 L HN 0.528 nan 8.230 nan 0.000 0.431 5 T N 2.226 116.806 114.554 0.045 0.000 2.928 5 T HA 0.344 4.693 4.350 -0.001 0.000 0.296 5 T C -0.714 174.029 174.700 0.072 0.000 1.000 5 T CA -0.654 61.480 62.100 0.055 0.000 0.989 5 T CB 1.715 70.610 68.868 0.045 0.000 1.005 5 T HN 0.470 nan 8.240 nan 0.000 0.442 6 Q N 1.463 121.312 119.800 0.082 0.000 2.256 6 Q HA 0.484 4.824 4.340 -0.001 0.000 0.257 6 Q C 1.107 177.164 176.000 0.094 0.000 0.936 6 Q CA -0.517 55.352 55.803 0.111 0.000 0.903 6 Q CB 1.770 30.587 28.738 0.131 0.000 1.263 6 Q HN 0.736 nan 8.270 nan 0.000 0.440 7 S N 2.506 118.272 115.700 0.110 0.000 2.393 7 S HA -0.159 4.311 4.470 -0.001 0.000 0.447 7 S C -1.636 172.993 174.600 0.049 0.000 1.019 7 S CA 1.144 59.390 58.200 0.076 0.000 2.585 7 S CB -0.648 62.598 63.200 0.076 0.000 1.840 7 S HN 0.575 nan 8.310 nan 0.000 0.449 8 P HA 0.489 nan 4.420 nan 0.000 0.286 8 P C -0.241 177.074 177.300 0.026 0.000 1.261 8 P CA -0.064 63.050 63.100 0.024 0.000 0.821 8 P CB 1.206 32.912 31.700 0.011 0.000 1.013 9 A N 2.229 125.062 122.820 0.021 0.000 1.929 9 A HA 0.073 4.392 4.320 -0.001 0.000 0.216 9 A C 0.721 178.312 177.584 0.012 0.000 1.176 9 A CA 1.379 53.426 52.037 0.018 0.000 0.628 9 A CB -0.700 18.310 19.000 0.017 0.000 0.816 9 A HN 0.545 nan 8.150 nan 0.000 0.444 10 I N -1.132 119.446 120.570 0.014 0.000 2.722 10 I HA 0.486 4.655 4.170 -0.001 0.000 0.295 10 I C -0.561 175.565 176.117 0.014 0.000 1.161 10 I CA -0.370 60.940 61.300 0.017 0.000 1.032 10 I CB 2.255 40.267 38.000 0.020 0.000 1.244 10 I HN 0.392 nan 8.210 nan 0.000 0.421 11 M N 2.439 122.048 119.600 0.015 0.000 2.238 11 M HA 0.632 5.111 4.480 -0.001 0.000 0.278 11 M C -1.452 174.857 176.300 0.015 0.000 1.040 11 M CA -0.339 54.965 55.300 0.007 0.000 0.969 11 M CB 2.036 34.630 32.600 -0.012 0.000 1.694 11 M HN 0.357 nan 8.290 nan 0.000 0.472 12 S N 2.273 117.989 115.700 0.027 0.000 2.603 12 S HA 0.929 5.399 4.470 -0.001 0.000 0.268 12 S C -0.233 174.378 174.600 0.019 0.000 1.317 12 S CA 0.058 58.284 58.200 0.043 0.000 1.012 12 S CB 1.310 64.549 63.200 0.066 0.000 0.926 12 S HN 0.992 nan 8.310 nan 0.000 0.539 13 A N 0.705 123.537 122.820 0.020 0.000 2.590 13 A HA 0.691 5.010 4.320 -0.001 0.000 0.294 13 A C -1.330 176.253 177.584 -0.001 0.000 1.046 13 A CA -0.400 51.636 52.037 -0.002 0.000 0.684 13 A CB 0.468 19.448 19.000 -0.033 0.000 1.279 13 A HN 1.068 nan 8.150 nan 0.000 0.415 14 A N 1.816 124.632 122.820 -0.006 0.000 2.304 14 A HA 0.846 5.166 4.320 -0.001 0.000 0.323 14 A C -2.716 174.853 177.584 -0.026 0.000 1.195 14 A CA -1.869 50.162 52.037 -0.010 0.000 0.826 14 A CB 0.149 19.154 19.000 0.007 0.000 1.184 14 A HN 0.495 nan 8.150 nan 0.000 0.496 15 P HA 0.074 nan 4.420 nan 0.000 0.260 15 P C 1.190 178.471 177.300 -0.031 0.000 1.147 15 P CA 2.470 65.549 63.100 -0.035 0.000 0.758 15 P CB 0.400 32.081 31.700 -0.031 0.000 0.744 16 G N 2.693 111.470 108.800 -0.039 0.000 2.424 16 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.207 16 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.207 16 G C -0.112 174.761 174.900 -0.045 0.000 1.061 16 G CA -0.295 44.784 45.100 -0.036 0.000 0.657 16 G HN 0.510 nan 8.290 nan 0.000 0.508 17 D N 1.615 121.988 120.400 -0.046 0.000 2.478 17 D HA 0.343 4.982 4.640 -0.001 0.000 0.234 17 D C 0.638 176.892 176.300 -0.076 0.000 1.154 17 D CA 0.500 54.468 54.000 -0.053 0.000 0.874 17 D CB 0.741 41.512 40.800 -0.049 0.000 1.198 17 D HN 0.514 nan 8.370 nan 0.000 0.455 18 K N 1.105 121.459 120.400 -0.076 0.000 2.297 18 K HA 0.331 4.651 4.320 -0.001 0.000 0.286 18 K C -1.112 175.422 176.600 -0.110 0.000 1.053 18 K CA -0.518 55.710 56.287 -0.098 0.000 0.940 18 K CB 0.592 33.044 32.500 -0.080 0.000 1.019 18 K HN 0.105 nan 8.250 nan 0.000 0.475 19 V N 3.396 123.218 119.914 -0.153 0.000 2.513 19 V HA 0.385 4.504 4.120 -0.001 0.000 0.299 19 V C -0.483 175.502 176.094 -0.183 0.000 1.035 19 V CA -0.669 61.533 62.300 -0.163 0.000 0.889 19 V CB 2.013 33.718 31.823 -0.197 0.000 0.988 19 V HN 0.853 nan 8.190 nan 0.000 0.440 20 T N 6.230 120.696 114.554 -0.147 0.000 2.928 20 T HA 0.603 4.953 4.350 -0.001 0.000 0.296 20 T C -0.484 174.147 174.700 -0.115 0.000 1.000 20 T CA -0.501 61.515 62.100 -0.140 0.000 0.989 20 T CB 1.278 70.093 68.868 -0.089 0.000 1.005 20 T HN 0.721 nan 8.240 nan 0.000 0.442 21 M N 1.460 120.978 119.600 -0.136 0.000 2.598 21 M HA 0.796 5.276 4.480 -0.001 0.000 0.317 21 M C -0.497 175.844 176.300 0.068 0.000 1.179 21 M CA -0.798 54.479 55.300 -0.038 0.000 0.936 21 M CB 2.041 34.613 32.600 -0.046 0.000 1.713 21 M HN 0.581 nan 8.290 nan 0.000 0.460 22 T N -0.735 113.916 114.554 0.163 0.000 2.885 22 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 22 T C -0.905 173.992 174.700 0.327 0.000 1.019 22 T CA -0.717 61.531 62.100 0.247 0.000 1.010 22 T CB 1.652 70.603 68.868 0.138 0.000 1.022 22 T HN 0.919 nan 8.240 nan 0.000 0.466 23 c N 2.724 121.549 118.600 0.375 0.000 2.301 23 c HA 0.770 5.339 4.570 -0.001 0.000 0.323 23 c C -0.056 174.145 174.090 0.185 0.000 1.265 23 c CA -0.226 56.236 56.329 0.221 0.000 1.503 23 c CB -0.135 42.386 42.510 0.018 0.000 2.195 23 c HN 0.988 nan 8.230 nan 0.000 0.477 24 S N 3.583 119.353 115.700 0.118 0.000 2.454 24 S HA 0.826 5.296 4.470 -0.001 0.000 0.306 24 S C -0.265 174.378 174.600 0.070 0.000 1.100 24 S CA -0.383 57.872 58.200 0.093 0.000 1.087 24 S CB 1.520 64.759 63.200 0.066 0.000 1.019 24 S HN 1.092 nan 8.310 nan 0.000 0.480 25 A N 1.918 124.783 122.820 0.074 0.000 2.330 25 A HA 0.630 4.949 4.320 -0.001 0.000 0.327 25 A C 1.132 178.738 177.584 0.037 0.000 1.155 25 A CA -0.543 51.526 52.037 0.052 0.000 0.803 25 A CB 0.778 19.822 19.000 0.073 0.000 1.208 25 A HN 0.851 nan 8.150 nan 0.000 0.477 26 S N 2.140 117.854 115.700 0.023 0.000 2.351 26 S HA -0.101 4.369 4.470 -0.001 0.000 0.220 26 S C 1.211 175.823 174.600 0.019 0.000 1.035 26 S CA 1.708 59.918 58.200 0.017 0.000 1.031 26 S CB -0.659 62.547 63.200 0.010 0.000 0.928 26 S HN 0.755 nan 8.310 nan 0.000 0.433 27 S N 0.960 116.671 115.700 0.020 0.000 2.566 27 S HA 0.542 5.012 4.470 -0.001 0.000 0.277 27 S C 0.064 174.685 174.600 0.035 0.000 1.150 27 S CA -0.510 57.704 58.200 0.023 0.000 1.032 27 S CB 0.683 63.896 63.200 0.021 0.000 1.157 27 S HN 0.489 nan 8.310 nan 0.000 0.507 28 S N 1.268 116.992 115.700 0.040 0.000 2.420 28 S HA 0.529 4.999 4.470 -0.001 0.000 0.313 28 S C -0.506 174.140 174.600 0.076 0.000 1.079 28 S CA -0.810 57.423 58.200 0.055 0.000 1.104 28 S CB -0.620 62.605 63.200 0.042 0.000 0.969 28 S HN 0.633 nan 8.310 nan 0.000 0.471 29 V N 3.226 123.208 119.914 0.114 0.000 2.769 29 V HA 0.989 5.108 4.120 -0.001 0.000 0.312 29 V C -0.156 176.040 176.094 0.171 0.000 1.058 29 V CA -0.673 61.692 62.300 0.108 0.000 0.952 29 V CB 1.475 33.321 31.823 0.038 0.000 1.019 29 V HN 0.915 nan 8.190 nan 0.000 0.445 30 S N 1.711 117.477 115.700 0.110 0.000 2.570 30 S HA 0.741 5.211 4.470 -0.001 0.000 0.286 30 S C -0.870 173.766 174.600 0.059 0.000 1.099 30 S CA -0.638 57.627 58.200 0.109 0.000 0.913 30 S CB 0.974 64.261 63.200 0.144 0.000 1.085 30 S HN 1.449 nan 8.310 nan 0.000 0.480 31 Y N 0.205 120.470 120.300 -0.058 0.000 2.987 31 Y HA -0.180 4.369 4.550 -0.001 0.000 0.177 31 Y C 0.352 175.981 175.900 -0.452 0.000 1.560 31 Y CA 0.592 58.603 58.100 -0.148 0.000 0.893 31 Y CB -1.799 36.651 38.460 -0.017 0.000 1.372 31 Y HN 0.836 nan 8.280 nan 0.000 0.397 32 I N -1.059 119.169 120.570 -0.570 0.000 2.713 32 I HA 0.638 4.807 4.170 -0.001 0.000 0.300 32 I C 0.500 176.286 176.117 -0.552 0.000 1.009 32 I CA -0.651 60.219 61.300 -0.717 0.000 1.305 32 I CB 1.082 38.581 38.000 -0.834 0.000 1.430 32 I HN 0.168 nan 8.210 nan 0.000 0.546 33 H N 1.922 120.912 119.070 -0.133 0.000 2.670 33 H HA 0.462 5.017 4.556 -0.000 0.000 0.361 33 H C -1.694 173.502 175.328 -0.220 0.000 1.169 33 H CA -0.685 55.348 56.048 -0.025 0.000 1.198 33 H CB 1.271 31.065 29.762 0.053 0.000 1.700 33 H HN 0.674 nan 8.280 nan 0.000 0.542 34 W N 0.548 121.894 121.300 0.076 0.000 2.761 34 W HA 0.445 5.105 4.660 -0.001 0.000 0.340 34 W C -1.027 175.418 176.519 -0.123 0.000 1.072 34 W CA -0.567 56.858 57.345 0.133 0.000 1.215 34 W CB 1.159 30.773 29.460 0.257 0.000 1.420 34 W HN 0.371 nan 8.180 nan 0.000 0.519 35 Y N 1.173 121.832 120.300 0.598 0.000 2.409 35 Y HA 0.320 4.870 4.550 -0.001 0.000 0.343 35 Y C 0.032 176.073 175.900 0.235 0.000 0.973 35 Y CA -1.263 57.080 58.100 0.405 0.000 1.064 35 Y CB 2.055 40.695 38.460 0.299 0.000 1.207 35 Y HN 0.286 nan 8.280 nan 0.000 0.452 36 Q N 3.395 123.237 119.800 0.069 0.000 2.314 36 Q HA 0.280 4.620 4.340 -0.001 0.000 0.259 36 Q C -1.197 174.628 176.000 -0.293 0.000 0.951 36 Q CA -0.715 54.758 55.803 -0.551 0.000 0.909 36 Q CB 1.243 29.182 28.738 -1.331 0.000 1.236 36 Q HN 0.784 nan 8.270 nan 0.000 0.444 37 Q N 4.607 124.252 119.800 -0.257 0.000 2.508 37 Q HA 0.250 4.590 4.340 -0.001 0.000 0.247 37 Q C -0.982 174.918 176.000 -0.167 0.000 1.047 37 Q CA -0.425 55.315 55.803 -0.105 0.000 0.783 37 Q CB 0.886 29.683 28.738 0.099 0.000 1.172 37 Q HN 0.503 nan 8.270 nan 0.000 0.515 38 K N 1.025 121.305 120.400 -0.201 0.000 2.380 38 K HA 0.123 4.442 4.320 -0.001 0.000 0.267 38 K C -0.126 176.425 176.600 -0.083 0.000 0.990 38 K CA 0.074 56.270 56.287 -0.153 0.000 0.946 38 K CB 0.622 33.037 32.500 -0.142 0.000 0.937 38 K HN 0.534 nan 8.250 nan 0.000 0.491 39 S N 0.853 116.514 115.700 -0.065 0.000 2.575 39 S HA 0.080 4.550 4.470 -0.001 0.000 0.295 39 S C 1.194 175.773 174.600 -0.036 0.000 1.267 39 S CA 0.615 58.791 58.200 -0.039 0.000 1.074 39 S CB 0.316 63.494 63.200 -0.037 0.000 0.829 39 S HN 0.895 nan 8.310 nan 0.000 0.497 40 G N 2.538 111.323 108.800 -0.025 0.000 2.168 40 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.263 40 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.263 40 G C 0.284 175.167 174.900 -0.028 0.000 0.977 40 G CA 0.584 45.670 45.100 -0.024 0.000 0.659 40 G HN 1.072 nan 8.290 nan 0.000 0.533 41 T N -2.638 111.896 114.554 -0.033 0.000 2.919 41 T HA 0.786 5.136 4.350 -0.001 0.000 0.282 41 T C 0.307 174.985 174.700 -0.036 0.000 1.020 41 T CA 0.202 62.283 62.100 -0.032 0.000 0.994 41 T CB 2.051 70.899 68.868 -0.033 0.000 1.180 41 T HN 0.389 nan 8.240 nan 0.000 0.566 42 S N 1.747 117.429 115.700 -0.031 0.000 2.654 42 S HA 0.596 5.065 4.470 -0.001 0.000 0.283 42 S C -2.476 172.107 174.600 -0.028 0.000 1.180 42 S CA -1.016 57.158 58.200 -0.042 0.000 1.021 42 S CB 0.674 63.852 63.200 -0.037 0.000 1.018 42 S HN 0.627 nan 8.310 nan 0.000 0.532 43 P HA 0.174 nan 4.420 nan 0.000 0.266 43 P C -0.874 176.502 177.300 0.127 0.000 1.195 43 P CA 0.045 63.153 63.100 0.015 0.000 0.768 43 P CB 0.340 31.968 31.700 -0.121 0.000 0.838 44 K N 2.340 122.875 120.400 0.224 0.000 2.376 44 K HA 0.304 4.624 4.320 -0.001 0.000 0.257 44 K C -0.023 176.849 176.600 0.455 0.000 0.939 44 K CA -0.927 55.544 56.287 0.307 0.000 0.809 44 K CB 1.750 34.433 32.500 0.305 0.000 1.121 44 K HN 0.306 nan 8.250 nan 0.000 0.425 45 R N 3.074 123.807 120.500 0.390 0.000 2.483 45 R HA -0.112 4.227 4.340 -0.001 0.000 0.329 45 R C 0.264 176.694 176.300 0.216 0.000 0.961 45 R CA 0.523 56.739 56.100 0.193 0.000 1.041 45 R CB 0.243 30.615 30.300 0.120 0.000 0.930 45 R HN 0.731 nan 8.270 nan 0.000 0.413 46 W N 4.610 125.875 121.300 -0.058 0.000 2.924 46 W HA 0.184 4.844 4.660 -0.001 0.000 0.273 46 W C 0.002 176.558 176.519 0.061 0.000 1.046 46 W CA 0.258 57.593 57.345 -0.017 0.000 1.788 46 W CB 0.432 29.890 29.460 -0.002 0.000 1.127 46 W HN 0.363 nan 8.180 nan 0.000 0.571 47 I N 0.659 121.434 120.570 0.343 0.000 2.569 47 I HA 0.246 4.415 4.170 -0.001 0.000 0.296 47 I C -0.865 175.499 176.117 0.411 0.000 1.028 47 I CA -1.085 60.397 61.300 0.302 0.000 1.082 47 I CB 2.008 40.198 38.000 0.318 0.000 1.264 47 I HN -0.064 nan 8.210 nan 0.000 0.429 48 Y N 2.058 122.498 120.300 0.233 0.000 2.615 48 Y HA 0.494 5.044 4.550 -0.001 0.000 0.341 48 Y C -0.448 175.691 175.900 0.399 0.000 1.089 48 Y CA -1.518 56.793 58.100 0.353 0.000 1.049 48 Y CB 0.924 39.417 38.460 0.056 0.000 1.296 48 Y HN 0.545 nan 8.280 nan 0.000 0.470 49 D N 1.860 122.686 120.400 0.709 0.000 2.692 49 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 49 D C 0.713 177.186 176.300 0.288 0.000 1.172 49 D CA 1.872 56.157 54.000 0.474 0.000 0.636 49 D CB -1.310 39.725 40.800 0.392 0.000 1.028 49 D HN 0.970 nan 8.370 nan 0.000 0.419 50 T N -2.781 111.871 114.554 0.164 0.000 12.788 50 T HA -0.326 4.023 4.350 -0.001 0.000 0.415 50 T C 1.040 175.859 174.700 0.198 0.000 1.469 50 T CA 2.808 64.991 62.100 0.139 0.000 2.411 50 T CB -1.270 67.642 68.868 0.073 0.000 2.796 50 T HN 0.683 nan 8.240 nan 0.000 0.707 51 S N 0.046 115.805 115.700 0.097 0.000 2.911 51 S HA 0.414 4.883 4.470 -0.001 0.000 0.261 51 S C -0.223 174.342 174.600 -0.059 0.000 1.021 51 S CA -0.553 57.675 58.200 0.047 0.000 1.222 51 S CB 0.657 63.886 63.200 0.049 0.000 1.171 51 S HN 0.532 nan 8.310 nan 0.000 0.669 52 K N 1.787 122.055 120.400 -0.220 0.000 2.174 52 K HA 0.500 4.820 4.320 -0.001 0.000 0.275 52 K C -0.761 175.621 176.600 -0.364 0.000 1.015 52 K CA -0.389 55.650 56.287 -0.414 0.000 0.933 52 K CB 1.020 33.002 32.500 -0.864 0.000 1.025 52 K HN 0.328 nan 8.250 nan 0.000 0.463 53 L N 2.648 123.761 121.223 -0.182 0.000 2.276 53 L HA 0.209 4.549 4.340 -0.001 0.000 0.286 53 L C 0.279 177.160 176.870 0.020 0.000 1.061 53 L CA -0.744 54.033 54.840 -0.105 0.000 0.807 53 L CB 1.177 43.161 42.059 -0.125 0.000 1.177 53 L HN 0.610 nan 8.230 nan 0.000 0.429 54 T N 1.690 116.278 114.554 0.056 0.000 2.871 54 T HA -0.061 4.289 4.350 -0.001 0.000 0.296 54 T C 0.654 175.283 174.700 -0.119 0.000 0.998 54 T CA 0.109 62.228 62.100 0.031 0.000 1.162 54 T CB 0.578 69.400 68.868 -0.076 0.000 0.947 54 T HN 0.667 nan 8.240 nan 0.000 0.536 55 S N 2.494 118.161 115.700 -0.056 0.000 2.593 55 S HA 0.291 4.760 4.470 -0.001 0.000 0.300 55 S C 1.616 176.132 174.600 -0.140 0.000 1.267 55 S CA 0.882 59.034 58.200 -0.080 0.000 1.065 55 S CB -0.531 62.643 63.200 -0.044 0.000 0.807 55 S HN 1.236 nan 8.310 nan 0.000 0.499 56 G N 2.930 111.639 108.800 -0.152 0.000 2.232 56 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.226 56 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.226 56 G C 0.093 174.812 174.900 -0.301 0.000 0.996 56 G CA -0.067 44.928 45.100 -0.173 0.000 0.626 56 G HN 1.065 nan 8.290 nan 0.000 0.509 57 V N 4.516 124.131 119.914 -0.498 0.000 2.508 57 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 57 V C -0.840 175.071 176.094 -0.305 0.000 1.041 57 V CA -0.933 60.906 62.300 -0.770 0.000 1.016 57 V CB 1.061 32.161 31.823 -1.206 0.000 0.984 57 V HN 0.338 nan 8.190 nan 0.000 0.478 58 P HA 0.028 nan 4.420 nan 0.000 0.269 58 P C 0.987 178.376 177.300 0.149 0.000 1.215 58 P CA -0.020 63.135 63.100 0.092 0.000 0.780 58 P CB 0.916 32.760 31.700 0.239 0.000 0.898 59 V N 1.007 120.978 119.914 0.095 0.000 3.078 59 V HA -0.193 3.927 4.120 -0.001 0.000 0.265 59 V C 2.013 178.167 176.094 0.100 0.000 1.122 59 V CA 1.028 63.374 62.300 0.077 0.000 1.141 59 V CB -1.305 30.540 31.823 0.035 0.000 0.735 59 V HN 0.414 nan 8.190 nan 0.000 0.498 60 R N -0.553 120.029 120.500 0.137 0.000 2.193 60 R HA 0.058 4.398 4.340 -0.001 0.000 0.229 60 R C 0.353 176.622 176.300 -0.051 0.000 1.110 60 R CA 0.833 56.952 56.100 0.031 0.000 0.988 60 R CB -0.388 29.915 30.300 0.005 0.000 0.871 60 R HN 0.531 nan 8.270 nan 0.000 0.458 61 F N 0.791 120.762 119.950 0.034 0.000 2.377 61 F HA 0.223 4.749 4.527 -0.001 0.000 0.328 61 F C 0.704 176.491 175.800 -0.021 0.000 1.094 61 F CA -0.268 57.753 58.000 0.035 0.000 1.093 61 F CB 1.513 40.598 39.000 0.141 0.000 1.214 61 F HN -0.095 nan 8.300 nan 0.000 0.518 62 S N 0.094 115.862 115.700 0.114 0.000 2.547 62 S HA 0.816 5.286 4.470 -0.001 0.000 0.270 62 S C -0.805 173.781 174.600 -0.022 0.000 1.150 62 S CA -0.909 57.312 58.200 0.036 0.000 0.850 62 S CB 1.368 64.567 63.200 -0.002 0.000 1.118 62 S HN 0.952 nan 8.310 nan 0.000 0.461 63 G N -0.234 108.570 108.800 0.007 0.000 2.473 63 G HA2 0.813 4.773 3.960 -0.001 0.000 0.321 63 G HA3 0.813 4.773 3.960 -0.001 0.000 0.321 63 G C -0.799 174.163 174.900 0.104 0.000 1.200 63 G CA -0.657 44.465 45.100 0.037 0.000 0.963 63 G HN 1.115 nan 8.290 nan 0.000 0.483 64 S N -1.733 114.087 115.700 0.200 0.000 2.669 64 S HA 0.828 5.297 4.470 -0.001 0.000 0.266 64 S C -0.118 174.649 174.600 0.279 0.000 1.149 64 S CA 0.917 59.229 58.200 0.186 0.000 0.842 64 S CB 0.970 64.212 63.200 0.069 0.000 1.160 64 S HN 2.627 nan 8.310 nan 0.000 0.487 65 G N 0.669 109.495 108.800 0.044 0.000 2.331 65 G HA2 0.362 4.322 3.960 -0.001 0.000 0.479 65 G HA3 0.362 4.322 3.960 -0.001 0.000 0.479 65 G C 0.069 174.560 174.900 -0.681 0.000 1.262 65 G CA 0.650 45.545 45.100 -0.340 0.000 1.029 65 G HN 1.410 nan 8.290 nan 0.000 0.487 66 S N -2.664 112.295 115.700 -1.234 0.000 6.311 66 S HA 0.374 4.843 4.470 -0.001 0.000 0.100 66 S C 1.771 176.104 174.600 -0.445 0.000 1.196 66 S CA 1.421 59.218 58.200 -0.671 0.000 1.375 66 S CB -0.601 62.424 63.200 -0.291 0.000 1.972 66 S HN 1.847 nan 8.310 nan 0.000 0.578 67 G N 1.264 109.887 108.800 -0.295 0.000 2.607 67 G HA2 0.072 4.032 3.960 -0.001 0.000 0.215 67 G HA3 0.072 4.032 3.960 -0.001 0.000 0.215 67 G C 0.991 175.863 174.900 -0.048 0.000 1.275 67 G CA 1.977 47.009 45.100 -0.113 0.000 0.842 67 G HN 0.708 nan 8.290 nan 0.000 0.555 68 T N -2.828 111.691 114.554 -0.059 0.000 3.111 68 T HA 0.456 4.805 4.350 -0.001 0.000 0.284 68 T C 0.342 175.053 174.700 0.019 0.000 0.983 68 T CA 0.381 62.492 62.100 0.019 0.000 0.900 68 T CB 0.537 69.414 68.868 0.014 0.000 1.132 68 T HN 0.352 nan 8.240 nan 0.000 0.531 69 S N 0.436 116.074 115.700 -0.103 0.000 2.532 69 S HA 0.762 5.231 4.470 -0.001 0.000 0.299 69 S C -1.839 172.604 174.600 -0.262 0.000 1.105 69 S CA -0.547 57.605 58.200 -0.079 0.000 1.018 69 S CB 1.039 64.192 63.200 -0.079 0.000 1.021 69 S HN 0.355 nan 8.310 nan 0.000 0.483 70 Y N 1.345 121.706 120.300 0.100 0.000 2.588 70 Y HA 0.623 5.173 4.550 -0.001 0.000 0.343 70 Y C 0.030 176.114 175.900 0.307 0.000 1.065 70 Y CA -0.607 57.602 58.100 0.182 0.000 1.038 70 Y CB 2.471 41.040 38.460 0.182 0.000 1.297 70 Y HN 0.767 nan 8.280 nan 0.000 0.467 71 S N 2.061 118.060 115.700 0.499 0.000 2.540 71 S HA 0.688 5.158 4.470 -0.001 0.000 0.275 71 S C -1.916 172.687 174.600 0.005 0.000 1.123 71 S CA -0.843 57.522 58.200 0.275 0.000 0.907 71 S CB 1.637 64.891 63.200 0.091 0.000 1.081 71 S HN 0.750 nan 8.310 nan 0.000 0.476 72 L N 2.339 123.252 121.223 -0.515 0.000 2.296 72 L HA 0.679 5.018 4.340 -0.001 0.000 0.286 72 L C -0.950 175.662 176.870 -0.429 0.000 1.023 72 L CA -0.048 54.300 54.840 -0.819 0.000 0.812 72 L CB 1.778 42.876 42.059 -1.601 0.000 1.223 72 L HN 0.911 nan 8.230 nan 0.000 0.421 73 T N 6.035 120.418 114.554 -0.286 0.000 2.812 73 T HA 0.536 4.885 4.350 -0.001 0.000 0.282 73 T C -0.310 174.218 174.700 -0.286 0.000 0.990 73 T CA -0.279 61.679 62.100 -0.237 0.000 0.960 73 T CB 0.973 69.751 68.868 -0.151 0.000 0.948 73 T HN 0.370 nan 8.240 nan 0.000 0.438 74 I N 3.737 124.080 120.570 -0.379 0.000 2.307 74 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 74 I C 0.213 176.142 176.117 -0.313 0.000 1.021 74 I CA -0.852 60.133 61.300 -0.525 0.000 1.224 74 I CB 0.944 38.526 38.000 -0.696 0.000 1.376 74 I HN 0.410 nan 8.210 nan 0.000 0.470 75 N N 4.896 123.452 118.700 -0.240 0.000 2.439 75 N HA 0.168 4.908 4.740 -0.001 0.000 0.243 75 N C -0.706 174.727 175.510 -0.129 0.000 1.088 75 N CA 0.360 53.322 53.050 -0.147 0.000 0.940 75 N CB 0.277 38.706 38.487 -0.097 0.000 1.180 75 N HN 0.630 nan 8.380 nan 0.000 0.505 76 T N 2.104 116.588 114.554 -0.116 0.000 2.995 76 T HA -0.242 4.108 4.350 -0.001 0.000 0.456 76 T C 0.247 174.875 174.700 -0.120 0.000 0.777 76 T CA 0.231 62.275 62.100 -0.093 0.000 2.404 76 T CB -1.231 67.601 68.868 -0.060 0.000 1.682 76 T HN 0.623 nan 8.240 nan 0.000 0.624 77 M N 2.343 121.858 119.600 -0.142 0.000 2.247 77 M HA 0.104 4.583 4.480 -0.001 0.000 0.318 77 M C 0.407 176.663 176.300 -0.073 0.000 1.054 77 M CA 0.796 56.007 55.300 -0.148 0.000 1.117 77 M CB 0.377 32.896 32.600 -0.134 0.000 1.515 77 M HN 0.405 nan 8.290 nan 0.000 0.442 78 E N 1.957 122.136 120.200 -0.034 0.000 2.299 78 E HA 0.396 4.745 4.350 -0.001 0.000 0.265 78 E C 0.155 176.760 176.600 0.009 0.000 0.911 78 E CA -0.148 56.254 56.400 0.003 0.000 0.789 78 E CB 1.671 31.397 29.700 0.043 0.000 1.246 78 E HN 0.797 nan 8.360 nan 0.000 0.427 79 A N 1.245 124.061 122.820 -0.006 0.000 2.019 79 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 79 A C 1.458 179.038 177.584 -0.007 0.000 1.164 79 A CA 1.742 53.763 52.037 -0.026 0.000 0.644 79 A CB -0.584 18.383 19.000 -0.055 0.000 0.805 79 A HN 0.651 nan 8.150 nan 0.000 0.449 80 E N -0.396 119.819 120.200 0.025 0.000 2.505 80 E HA -0.083 4.266 4.350 -0.001 0.000 0.197 80 E C -0.279 176.370 176.600 0.083 0.000 1.111 80 E CA 0.656 57.081 56.400 0.041 0.000 0.887 80 E CB -0.149 29.587 29.700 0.061 0.000 0.913 80 E HN 0.434 nan 8.360 nan 0.000 0.517 81 D N 1.173 121.638 120.400 0.109 0.000 2.369 81 D HA 0.116 4.755 4.640 -0.001 0.000 0.211 81 D C 0.151 176.548 176.300 0.161 0.000 1.077 81 D CA 0.095 54.217 54.000 0.204 0.000 0.842 81 D CB 0.561 41.526 40.800 0.274 0.000 0.947 81 D HN 0.298 nan 8.370 nan 0.000 0.509 82 A N 1.093 123.949 122.820 0.060 0.000 2.505 82 A HA 0.472 4.792 4.320 -0.001 0.000 0.271 82 A C 0.384 177.972 177.584 0.006 0.000 1.112 82 A CA 0.371 52.430 52.037 0.037 0.000 0.781 82 A CB -0.181 18.803 19.000 -0.026 0.000 1.059 82 A HN 0.192 nan 8.150 nan 0.000 0.508 83 A N 2.498 125.354 122.820 0.061 0.000 2.566 83 A HA 0.729 5.049 4.320 -0.001 0.000 0.290 83 A C -0.254 177.327 177.584 -0.004 0.000 1.071 83 A CA -0.498 51.480 52.037 -0.098 0.000 0.658 83 A CB 0.447 19.178 19.000 -0.449 0.000 1.285 83 A HN 0.804 nan 8.150 nan 0.000 0.427 84 T N 1.582 116.072 114.554 -0.106 0.000 2.767 84 T HA 0.577 4.927 4.350 -0.001 0.000 0.288 84 T C -1.167 173.418 174.700 -0.193 0.000 0.963 84 T CA 0.432 62.478 62.100 -0.090 0.000 1.019 84 T CB -0.065 68.713 68.868 -0.149 0.000 0.923 84 T HN 0.332 nan 8.240 nan 0.000 0.468 85 Y N 1.795 121.984 120.300 -0.184 0.000 2.360 85 Y HA 0.518 5.068 4.550 -0.001 0.000 0.337 85 Y C -0.399 175.480 175.900 -0.035 0.000 1.039 85 Y CA -1.363 56.741 58.100 0.007 0.000 1.109 85 Y CB 1.038 39.575 38.460 0.129 0.000 1.201 85 Y HN 0.577 nan 8.280 nan 0.000 0.458 86 Y N 1.612 122.187 120.300 0.458 0.000 2.350 86 Y HA 0.474 5.023 4.550 -0.001 0.000 0.338 86 Y C 0.087 176.209 175.900 0.370 0.000 0.961 86 Y CA -1.345 56.973 58.100 0.363 0.000 1.100 86 Y CB 1.273 39.877 38.460 0.239 0.000 1.179 86 Y HN 0.771 nan 8.280 nan 0.000 0.454 87 c N 2.792 121.476 118.600 0.140 0.000 2.459 87 c HA 0.781 5.350 4.570 -0.001 0.000 0.374 87 c C -0.431 173.661 174.090 0.003 0.000 1.241 87 c CA -0.451 55.626 56.329 -0.421 0.000 2.352 87 c CB 1.152 42.978 42.510 -1.138 0.000 2.490 87 c HN 0.873 nan 8.230 nan 0.000 0.583 88 Q N 1.981 121.741 119.800 -0.067 0.000 2.320 88 Q HA 0.474 4.813 4.340 -0.001 0.000 0.272 88 Q C -1.620 174.271 176.000 -0.181 0.000 1.023 88 Q CA -0.027 55.733 55.803 -0.071 0.000 0.855 88 Q CB 2.354 31.136 28.738 0.074 0.000 1.367 88 Q HN 1.025 nan 8.270 nan 0.000 0.406 89 Q N 1.907 121.564 119.800 -0.239 0.000 2.351 89 Q HA 0.592 4.931 4.340 -0.001 0.000 0.273 89 Q C -1.068 174.899 176.000 -0.054 0.000 1.077 89 Q CA -0.508 55.190 55.803 -0.175 0.000 0.843 89 Q CB 1.623 30.260 28.738 -0.169 0.000 1.367 89 Q HN 0.680 nan 8.270 nan 0.000 0.449 90 W N 2.128 123.372 121.300 -0.094 0.000 0.903 90 W HA 0.289 4.948 4.660 -0.001 0.000 0.284 90 W C -0.250 176.277 176.519 0.013 0.000 0.850 90 W CA -0.210 57.117 57.345 -0.030 0.000 1.925 90 W CB 0.680 30.160 29.460 0.032 0.000 1.309 90 W HN 0.930 nan 8.180 nan 0.000 0.480 91 S N -0.418 115.429 115.700 0.244 0.000 2.575 91 S HA 0.220 4.689 4.470 -0.001 0.000 0.215 91 S C 0.354 175.060 174.600 0.178 0.000 0.966 91 S CA 0.159 58.467 58.200 0.181 0.000 0.911 91 S CB 0.144 63.422 63.200 0.130 0.000 0.780 91 S HN -0.013 nan 8.310 nan 0.000 0.514 92 S N 1.067 116.886 115.700 0.199 0.000 2.750 92 S HA 0.343 4.812 4.470 -0.001 0.000 0.276 92 S C -0.938 173.774 174.600 0.186 0.000 1.165 92 S CA -0.781 57.520 58.200 0.169 0.000 1.047 92 S CB 0.534 63.786 63.200 0.085 0.000 1.056 92 S HN 0.500 nan 8.310 nan 0.000 0.481 93 H N 4.342 123.526 119.070 0.190 0.000 2.948 93 H HA 0.302 4.858 4.556 -0.001 0.000 0.351 93 H C -2.019 173.321 175.328 0.021 0.000 1.079 93 H CA 0.125 56.270 56.048 0.161 0.000 1.407 93 H CB 0.552 30.456 29.762 0.238 0.000 1.373 93 H HN 0.334 nan 8.280 nan 0.000 0.605 94 P HA 0.065 nan 4.420 nan 0.000 0.278 94 P C -0.867 175.983 177.300 -0.750 0.000 1.238 94 P CA -0.807 61.673 63.100 -1.033 0.000 0.794 94 P CB 1.069 32.347 31.700 -0.703 0.000 0.955 95 Q N 1.890 120.971 119.800 -1.198 0.000 2.474 95 Q HA 0.226 4.565 4.340 -0.001 0.000 0.256 95 Q C -0.646 174.895 176.000 -0.764 0.000 1.048 95 Q CA 0.399 55.573 55.803 -1.049 0.000 0.922 95 Q CB -0.513 27.262 28.738 -1.605 0.000 1.288 95 Q HN 0.578 nan 8.270 nan 0.000 0.484 96 T N -1.011 113.162 114.554 -0.635 0.000 2.956 96 T HA 0.662 5.011 4.350 -0.001 0.000 0.312 96 T C -0.700 173.702 174.700 -0.497 0.000 1.151 96 T CA -0.738 61.082 62.100 -0.467 0.000 1.024 96 T CB 0.539 69.257 68.868 -0.251 0.000 1.140 96 T HN 0.386 nan 8.240 nan 0.000 0.473 97 F N 0.818 120.695 119.950 -0.122 0.000 2.440 97 F HA 0.726 5.252 4.527 -0.001 0.000 0.328 97 F C 1.448 177.248 175.800 -0.000 0.000 1.070 97 F CA -0.371 57.596 58.000 -0.055 0.000 1.011 97 F CB 1.028 39.980 39.000 -0.080 0.000 1.226 97 F HN 0.992 nan 8.300 nan 0.000 0.491 98 G N -0.074 108.887 108.800 0.268 0.000 2.570 98 G HA2 0.379 4.338 3.960 -0.001 0.000 0.276 98 G HA3 0.379 4.338 3.960 -0.001 0.000 0.276 98 G C 0.925 175.991 174.900 0.277 0.000 1.346 98 G CA -0.211 45.008 45.100 0.199 0.000 1.034 98 G HN 0.892 nan 8.290 nan 0.000 0.512 99 G N -1.905 107.008 108.800 0.189 0.000 2.838 99 G HA2 0.503 4.462 3.960 -0.001 0.000 0.210 99 G HA3 0.503 4.462 3.960 -0.001 0.000 0.210 99 G C 0.865 175.829 174.900 0.107 0.000 1.153 99 G CA 0.890 46.094 45.100 0.173 0.000 0.778 99 G HN 1.971 nan 8.290 nan 0.000 0.539 100 G N -1.300 107.489 108.800 -0.018 0.000 2.712 100 G HA2 0.140 4.099 3.960 -0.001 0.000 0.686 100 G HA3 0.140 4.099 3.960 -0.001 0.000 0.686 100 G C -0.604 174.215 174.900 -0.134 0.000 1.181 100 G CA -0.386 44.482 45.100 -0.387 0.000 0.762 100 G HN 0.565 nan 8.290 nan 0.000 0.641 101 T N 1.750 116.258 114.554 -0.077 0.000 2.815 101 T HA 0.501 4.850 4.350 -0.001 0.000 0.289 101 T C 0.318 175.033 174.700 0.026 0.000 1.000 101 T CA -0.551 61.555 62.100 0.009 0.000 0.958 101 T CB 1.517 70.421 68.868 0.060 0.000 0.944 101 T HN 0.700 nan 8.240 nan 0.000 0.442 102 K N 3.961 124.368 120.400 0.012 0.000 2.250 102 K HA 0.348 4.668 4.320 -0.001 0.000 0.280 102 K C -0.390 176.244 176.600 0.056 0.000 1.098 102 K CA -0.763 55.547 56.287 0.037 0.000 0.916 102 K CB 0.128 32.640 32.500 0.020 0.000 1.209 102 K HN 0.348 nan 8.250 nan 0.000 0.461 103 L N 4.578 125.858 121.223 0.096 0.000 2.315 103 L HA 0.188 4.528 4.340 -0.001 0.000 0.283 103 L C -0.619 176.288 176.870 0.061 0.000 1.089 103 L CA 0.558 55.432 54.840 0.057 0.000 0.833 103 L CB 0.551 42.636 42.059 0.043 0.000 1.170 103 L HN 0.613 nan 8.230 nan 0.000 0.442 104 E N 5.287 125.520 120.200 0.054 0.000 2.242 104 E HA 0.396 4.745 4.350 -0.001 0.000 0.275 104 E C -0.772 175.863 176.600 0.058 0.000 1.002 104 E CA -0.858 55.588 56.400 0.077 0.000 0.841 104 E CB 1.745 31.518 29.700 0.122 0.000 1.109 104 E HN 0.461 nan 8.360 nan 0.000 0.394 105 I N 3.252 123.847 120.570 0.041 0.000 2.353 105 I HA 0.258 4.427 4.170 -0.001 0.000 0.293 105 I C -0.017 176.102 176.117 0.003 0.000 0.992 105 I CA -0.451 60.841 61.300 -0.014 0.000 1.268 105 I CB 0.505 38.452 38.000 -0.088 0.000 1.387 105 I HN 0.366 nan 8.210 nan 0.000 0.478 106 L N 6.710 127.945 121.223 0.021 0.000 2.309 106 L HA 0.658 4.997 4.340 -0.001 0.000 0.282 106 L C 0.217 177.066 176.870 -0.035 0.000 1.036 106 L CA -0.531 54.366 54.840 0.095 0.000 0.806 106 L CB 1.309 43.447 42.059 0.131 0.000 1.220 106 L HN 0.606 nan 8.230 nan 0.000 0.429 107 R N 2.545 123.016 120.500 -0.049 0.000 2.664 107 R HA 0.582 4.921 4.340 -0.001 0.000 0.266 107 R C -1.439 174.908 176.300 0.079 0.000 1.046 107 R CA -0.479 55.536 56.100 -0.142 0.000 0.885 107 R CB 1.641 31.677 30.300 -0.440 0.000 1.254 107 R HN 0.687 nan 8.270 nan 0.000 0.465 108 A N 2.168 125.037 122.820 0.082 0.000 2.492 108 A HA 0.122 4.441 4.320 -0.001 0.000 0.236 108 A C -0.187 177.559 177.584 0.269 0.000 1.078 108 A CA 0.222 52.352 52.037 0.156 0.000 0.773 108 A CB -0.014 19.041 19.000 0.091 0.000 1.023 108 A HN 0.720 nan 8.150 nan 0.000 0.504 109 D N 0.213 120.762 120.400 0.248 0.000 2.472 109 D HA 0.368 5.007 4.640 -0.001 0.000 0.237 109 D C 0.082 176.538 176.300 0.260 0.000 1.141 109 D CA 1.688 55.852 54.000 0.273 0.000 0.875 109 D CB 0.734 41.636 40.800 0.170 0.000 1.192 109 D HN 0.749 nan 8.370 nan 0.000 0.450 110 A N 1.125 124.144 122.820 0.331 0.000 2.429 110 A HA 0.597 4.917 4.320 -0.001 0.000 0.289 110 A C -0.541 177.212 177.584 0.281 0.000 1.043 110 A CA -0.685 51.508 52.037 0.260 0.000 0.722 110 A CB 1.514 20.651 19.000 0.229 0.000 1.243 110 A HN 0.542 nan 8.150 nan 0.000 0.415 111 A N 4.141 127.078 122.820 0.196 0.000 2.327 111 A HA 0.811 5.130 4.320 -0.001 0.000 0.283 111 A C -2.263 175.371 177.584 0.083 0.000 1.127 111 A CA -1.492 50.628 52.037 0.140 0.000 0.810 111 A CB -0.108 18.968 19.000 0.127 0.000 1.066 111 A HN 0.600 nan 8.150 nan 0.000 0.492 112 P HA 0.231 nan 4.420 nan 0.000 0.274 112 P C -0.584 176.761 177.300 0.076 0.000 1.237 112 P CA 0.045 63.194 63.100 0.082 0.000 0.793 112 P CB 0.701 32.335 31.700 -0.109 0.000 0.977 113 T N 1.199 115.822 114.554 0.114 0.000 2.821 113 T HA 0.297 4.646 4.350 -0.001 0.000 0.307 113 T C 0.090 174.851 174.700 0.102 0.000 1.034 113 T CA -0.428 61.725 62.100 0.088 0.000 0.953 113 T CB 0.270 69.192 68.868 0.090 0.000 0.968 113 T HN 0.078 nan 8.240 nan 0.000 0.462 114 V N 3.474 123.421 119.914 0.055 0.000 2.498 114 V HA 0.495 4.614 4.120 -0.001 0.000 0.279 114 V C 0.292 176.401 176.094 0.025 0.000 1.048 114 V CA -0.434 61.892 62.300 0.042 0.000 0.967 114 V CB 1.258 33.066 31.823 -0.026 0.000 0.988 114 V HN 0.916 nan 8.190 nan 0.000 0.473 115 S N 4.995 120.728 115.700 0.054 0.000 2.614 115 S HA 0.646 5.115 4.470 -0.001 0.000 0.288 115 S C -0.670 173.725 174.600 -0.341 0.000 1.137 115 S CA -0.372 57.761 58.200 -0.110 0.000 0.992 115 S CB 1.701 64.988 63.200 0.146 0.000 1.026 115 S HN 0.615 nan 8.310 nan 0.000 0.486 116 I N 2.900 123.107 120.570 -0.606 0.000 2.460 116 I HA 0.706 4.876 4.170 -0.001 0.000 0.298 116 I C -1.801 173.765 176.117 -0.918 0.000 0.989 116 I CA -0.682 60.331 61.300 -0.477 0.000 1.173 116 I CB 0.638 38.537 38.000 -0.168 0.000 1.338 116 I HN 0.560 nan 8.210 nan 0.000 0.456 117 F N 7.018 126.836 119.950 -0.219 0.000 2.617 117 F HA 0.514 5.040 4.527 -0.001 0.000 0.325 117 F C -2.362 173.154 175.800 -0.473 0.000 1.179 117 F CA -1.877 55.917 58.000 -0.343 0.000 0.965 117 F CB 1.317 40.106 39.000 -0.352 0.000 1.232 117 F HN 0.290 nan 8.300 nan 0.000 0.461 118 P HA 0.193 nan 4.420 nan 0.000 0.272 118 P C -2.561 174.474 177.300 -0.441 0.000 1.230 118 P CA -1.192 61.362 63.100 -0.911 0.000 0.788 118 P CB 0.100 31.168 31.700 -1.054 0.000 0.949 119 P HA -0.018 nan 4.420 nan 0.000 0.264 119 P C -0.040 177.110 177.300 -0.249 0.000 1.183 119 P CA 0.514 63.363 63.100 -0.417 0.000 0.763 119 P CB 0.068 31.324 31.700 -0.740 0.000 0.807 120 S N 1.299 116.894 115.700 -0.175 0.000 2.632 120 S HA 0.185 4.655 4.470 -0.001 0.000 0.267 120 S C 1.308 175.870 174.600 -0.064 0.000 1.276 120 S CA -0.384 57.752 58.200 -0.106 0.000 0.998 120 S CB 0.590 63.734 63.200 -0.093 0.000 0.953 120 S HN 0.340 nan 8.310 nan 0.000 0.547 121 S N 1.500 117.180 115.700 -0.033 0.000 2.365 121 S HA -0.186 4.284 4.470 -0.001 0.000 0.221 121 S C 1.773 176.363 174.600 -0.016 0.000 1.037 121 S CA 1.893 60.088 58.200 -0.009 0.000 1.060 121 S CB -0.844 62.355 63.200 -0.002 0.000 0.974 121 S HN 0.857 nan 8.310 nan 0.000 0.427 122 E N 1.096 121.281 120.200 -0.024 0.000 2.147 122 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 122 E C 2.171 178.753 176.600 -0.031 0.000 1.005 122 E CA 1.255 57.640 56.400 -0.025 0.000 0.810 122 E CB -0.208 29.474 29.700 -0.029 0.000 0.736 122 E HN 0.552 nan 8.360 nan 0.000 0.460 123 Q N -0.022 119.749 119.800 -0.048 0.000 2.049 123 Q HA -0.108 4.232 4.340 -0.001 0.000 0.198 123 Q C 2.141 178.115 176.000 -0.043 0.000 0.971 123 Q CA 0.924 56.692 55.803 -0.058 0.000 0.833 123 Q CB -0.005 28.677 28.738 -0.093 0.000 0.896 123 Q HN 0.300 nan 8.270 nan 0.000 0.434 124 L N -0.016 121.186 121.223 -0.035 0.000 2.046 124 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 124 L C 2.461 179.337 176.870 0.011 0.000 1.077 124 L CA 1.512 56.353 54.840 0.001 0.000 0.747 124 L CB -0.717 41.366 42.059 0.040 0.000 0.896 124 L HN 0.220 nan 8.230 nan 0.000 0.432 125 T N -1.167 113.390 114.554 0.006 0.000 2.792 125 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 125 T C 1.854 176.555 174.700 0.001 0.000 1.059 125 T CA 1.802 63.905 62.100 0.006 0.000 1.136 125 T CB -0.146 68.722 68.868 0.001 0.000 0.846 125 T HN 0.257 nan 8.240 nan 0.000 0.489 126 S N -1.091 114.605 115.700 -0.005 0.000 2.540 126 S HA 0.434 4.904 4.470 -0.001 0.000 0.218 126 S C 1.699 176.296 174.600 -0.005 0.000 0.977 126 S CA 0.397 58.592 58.200 -0.007 0.000 0.918 126 S CB 0.637 63.828 63.200 -0.015 0.000 0.806 126 S HN 0.718 nan 8.310 nan 0.000 0.496 127 G N 0.954 109.755 108.800 0.001 0.000 2.259 127 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 127 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 127 G C 0.399 175.302 174.900 0.005 0.000 1.001 127 G CA -0.295 44.810 45.100 0.008 0.000 0.627 127 G HN 0.760 nan 8.290 nan 0.000 0.501 128 G N -0.308 108.482 108.800 -0.016 0.000 2.543 128 G HA2 0.781 4.740 3.960 -0.001 0.000 0.290 128 G HA3 0.781 4.740 3.960 -0.001 0.000 0.290 128 G C -0.084 174.777 174.900 -0.066 0.000 1.310 128 G CA 0.275 45.354 45.100 -0.035 0.000 1.025 128 G HN 1.776 nan 8.290 nan 0.000 0.502 129 A N -0.408 122.344 122.820 -0.114 0.000 2.541 129 A HA 0.608 4.928 4.320 -0.001 0.000 0.285 129 A C -0.520 176.904 177.584 -0.268 0.000 1.058 129 A CA -0.378 51.509 52.037 -0.249 0.000 0.886 129 A CB 0.910 19.728 19.000 -0.303 0.000 1.411 129 A HN 0.758 nan 8.150 nan 0.000 0.403 130 S N 1.012 116.546 115.700 -0.277 0.000 2.449 130 S HA 0.628 5.097 4.470 -0.001 0.000 0.310 130 S C -0.109 174.324 174.600 -0.278 0.000 1.096 130 S CA -0.487 57.564 58.200 -0.250 0.000 1.095 130 S CB 1.465 64.558 63.200 -0.178 0.000 1.007 130 S HN 0.774 nan 8.310 nan 0.000 0.474 131 V N 3.829 123.579 119.914 -0.273 0.000 2.427 131 V HA 0.542 4.661 4.120 -0.001 0.000 0.286 131 V C -0.231 175.880 176.094 0.028 0.000 1.034 131 V CA -0.656 61.567 62.300 -0.127 0.000 0.893 131 V CB 1.429 33.257 31.823 0.008 0.000 0.982 131 V HN 0.623 nan 8.190 nan 0.000 0.452 132 V N 3.653 123.636 119.914 0.115 0.000 2.540 132 V HA 0.441 4.561 4.120 -0.001 0.000 0.302 132 V C -0.309 175.912 176.094 0.211 0.000 1.035 132 V CA -0.430 61.943 62.300 0.122 0.000 0.873 132 V CB 1.858 33.602 31.823 -0.132 0.000 0.992 132 V HN 1.023 nan 8.190 nan 0.000 0.428 133 c N 6.012 124.785 118.600 0.288 0.000 2.455 133 c HA 0.744 5.313 4.570 -0.001 0.000 0.320 133 c C -0.990 173.303 174.090 0.338 0.000 1.226 133 c CA -0.512 55.932 56.329 0.192 0.000 1.569 133 c CB 0.707 43.260 42.510 0.071 0.000 2.200 133 c HN 0.698 nan 8.230 nan 0.000 0.491 134 F N 6.039 126.101 119.950 0.186 0.000 2.434 134 F HA 0.524 5.051 4.527 -0.001 0.000 0.355 134 F C -0.305 175.560 175.800 0.110 0.000 1.115 134 F CA -1.177 56.919 58.000 0.159 0.000 1.010 134 F CB 1.239 40.385 39.000 0.242 0.000 1.234 134 F HN 0.292 nan 8.300 nan 0.000 0.439 135 L N 4.720 126.108 121.223 0.275 0.000 2.259 135 L HA 0.385 4.724 4.340 -0.001 0.000 0.288 135 L C -0.250 176.814 176.870 0.322 0.000 1.051 135 L CA -0.093 54.886 54.840 0.232 0.000 0.824 135 L CB 0.222 42.355 42.059 0.125 0.000 1.206 135 L HN 0.315 nan 8.230 nan 0.000 0.429 136 N N 3.135 121.979 118.700 0.240 0.000 2.372 136 N HA 0.398 5.138 4.740 -0.001 0.000 0.291 136 N C -0.641 174.940 175.510 0.118 0.000 1.024 136 N CA -0.603 52.522 53.050 0.125 0.000 0.873 136 N CB 1.146 39.670 38.487 0.061 0.000 1.206 136 N HN 0.431 nan 8.380 nan 0.000 0.486 137 N N 1.205 119.893 118.700 -0.020 0.000 2.663 137 N HA -0.193 4.547 4.740 -0.001 0.000 0.263 137 N C -1.263 174.295 175.510 0.081 0.000 1.109 137 N CA 0.551 53.583 53.050 -0.031 0.000 0.701 137 N CB -1.199 37.292 38.487 0.006 0.000 0.879 137 N HN 0.428 nan 8.380 nan 0.000 0.550 138 F N -0.628 119.378 119.950 0.094 0.000 2.575 138 F HA 0.847 5.373 4.527 -0.000 0.000 0.330 138 F C -0.501 175.495 175.800 0.327 0.000 1.056 138 F CA -1.302 56.736 58.000 0.063 0.000 0.964 138 F CB 1.227 40.066 39.000 -0.267 0.000 1.258 138 F HN 0.074 nan 8.300 nan 0.000 0.484 139 Y N 1.193 121.787 120.300 0.491 0.000 2.409 139 Y HA 0.490 5.040 4.550 -0.000 0.000 0.321 139 Y C -3.146 173.030 175.900 0.460 0.000 1.209 139 Y CA -2.279 56.106 58.100 0.475 0.000 1.086 139 Y CB 2.039 40.681 38.460 0.303 0.000 1.320 139 Y HN 0.454 nan 8.280 nan 0.000 0.440 140 P HA 0.185 nan 4.420 nan 0.000 0.274 140 P C -0.366 176.938 177.300 0.007 0.000 1.260 140 P CA -0.037 62.658 63.100 -0.675 0.000 0.793 140 P CB 0.686 32.061 31.700 -0.540 0.000 1.048 141 K N -0.785 119.453 120.400 -0.270 0.000 2.459 141 K HA 0.056 4.376 4.320 -0.001 0.000 0.193 141 K C -0.722 175.893 176.600 0.026 0.000 1.030 141 K CA 0.529 56.598 56.287 -0.363 0.000 1.026 141 K CB -0.534 31.177 32.500 -1.315 0.000 0.809 141 K HN 0.299 nan 8.250 nan 0.000 0.504 142 D N 1.595 121.991 120.400 -0.007 0.000 2.316 142 D HA 0.333 4.972 4.640 -0.001 0.000 0.245 142 D C -0.913 175.436 176.300 0.081 0.000 1.171 142 D CA -0.208 53.791 54.000 -0.001 0.000 0.856 142 D CB 1.318 42.071 40.800 -0.078 0.000 1.090 142 D HN 0.175 nan 8.370 nan 0.000 0.476 143 I N 1.820 122.460 120.570 0.118 0.000 2.769 143 I HA 0.348 4.518 4.170 -0.001 0.000 0.298 143 I C -1.573 174.598 176.117 0.089 0.000 1.128 143 I CA -0.940 60.371 61.300 0.020 0.000 1.031 143 I CB 2.118 39.887 38.000 -0.384 0.000 1.235 143 I HN 0.217 nan 8.210 nan 0.000 0.423 144 N N 5.486 124.204 118.700 0.029 0.000 2.626 144 N HA 0.354 5.093 4.740 -0.001 0.000 0.249 144 N C -1.510 174.007 175.510 0.012 0.000 1.021 144 N CA -0.337 52.745 53.050 0.054 0.000 0.886 144 N CB 1.523 40.033 38.487 0.038 0.000 1.149 144 N HN 0.354 nan 8.380 nan 0.000 0.517 145 V N 3.248 123.178 119.914 0.028 0.000 2.732 145 V HA 0.463 4.583 4.120 -0.001 0.000 0.297 145 V C -0.362 175.740 176.094 0.014 0.000 1.060 145 V CA -0.108 62.176 62.300 -0.026 0.000 1.038 145 V CB 1.056 32.872 31.823 -0.012 0.000 1.003 145 V HN 0.675 nan 8.190 nan 0.000 0.481 146 K N 5.096 125.445 120.400 -0.085 0.000 2.581 146 K HA 0.313 4.632 4.320 -0.001 0.000 0.249 146 K C -2.103 174.444 176.600 -0.088 0.000 0.966 146 K CA -0.582 55.703 56.287 -0.003 0.000 0.811 146 K CB 1.233 33.729 32.500 -0.005 0.000 1.223 146 K HN 0.698 nan 8.250 nan 0.000 0.438 147 W N 3.863 125.179 121.300 0.027 0.000 2.335 147 W HA 0.393 5.052 4.660 -0.001 0.000 0.307 147 W C -0.118 176.416 176.519 0.025 0.000 1.117 147 W CA -0.482 56.887 57.345 0.040 0.000 1.228 147 W CB 1.379 30.871 29.460 0.054 0.000 1.240 147 W HN 0.240 nan 8.180 nan 0.000 0.468 148 K N 4.985 125.501 120.400 0.193 0.000 2.530 148 K HA 0.368 4.688 4.320 -0.001 0.000 0.230 148 K C -0.520 176.117 176.600 0.063 0.000 1.002 148 K CA -0.527 55.815 56.287 0.090 0.000 1.014 148 K CB 0.836 33.340 32.500 0.007 0.000 1.286 148 K HN 0.377 nan 8.250 nan 0.000 0.480 149 I N 3.324 123.911 120.570 0.030 0.000 2.533 149 I HA -0.055 4.114 4.170 -0.001 0.000 0.284 149 I C -0.067 175.880 176.117 -0.283 0.000 1.109 149 I CA 0.028 61.202 61.300 -0.210 0.000 1.412 149 I CB 0.366 38.191 38.000 -0.293 0.000 1.396 149 I HN 0.612 nan 8.210 nan 0.000 0.543 150 D N 6.215 126.412 120.400 -0.338 0.000 2.755 150 D HA -0.213 4.426 4.640 -0.001 0.000 0.227 150 D C 1.198 177.420 176.300 -0.131 0.000 1.211 150 D CA 1.372 55.242 54.000 -0.218 0.000 0.663 150 D CB -0.955 39.747 40.800 -0.164 0.000 0.983 150 D HN 1.099 nan 8.370 nan 0.000 0.407 151 G N -0.771 107.965 108.800 -0.106 0.000 2.562 151 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.241 151 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.241 151 G C 0.579 175.450 174.900 -0.048 0.000 1.120 151 G CA 0.858 45.919 45.100 -0.066 0.000 0.673 151 G HN 0.869 nan 8.290 nan 0.000 0.519 152 S N 0.769 116.434 115.700 -0.059 0.000 2.592 152 S HA 0.465 4.934 4.470 -0.001 0.000 0.271 152 S C 0.285 174.875 174.600 -0.017 0.000 1.326 152 S CA 0.002 58.180 58.200 -0.038 0.000 1.024 152 S CB 1.061 64.232 63.200 -0.048 0.000 0.921 152 S HN 0.434 nan 8.310 nan 0.000 0.527 153 E N 1.294 121.498 120.200 0.007 0.000 2.313 153 E HA 0.263 4.613 4.350 -0.001 0.000 0.276 153 E C -0.408 176.223 176.600 0.052 0.000 1.031 153 E CA -0.325 56.100 56.400 0.041 0.000 0.857 153 E CB 0.688 30.413 29.700 0.041 0.000 1.040 153 E HN 0.409 nan 8.360 nan 0.000 0.408 154 R N 2.067 122.628 120.500 0.102 0.000 2.599 154 R HA 0.193 4.532 4.340 -0.001 0.000 0.295 154 R C 0.009 176.371 176.300 0.104 0.000 0.963 154 R CA 0.020 56.175 56.100 0.091 0.000 0.883 154 R CB 1.008 31.373 30.300 0.109 0.000 1.171 154 R HN 0.560 nan 8.270 nan 0.000 0.450 155 Q N 1.347 121.180 119.800 0.056 0.000 2.063 155 Q HA 0.136 4.476 4.340 -0.001 0.000 0.234 155 Q C -0.633 175.376 176.000 0.014 0.000 0.748 155 Q CA -0.266 55.566 55.803 0.049 0.000 0.915 155 Q CB 0.713 29.484 28.738 0.056 0.000 1.188 155 Q HN 0.596 nan 8.270 nan 0.000 0.456 156 N N 1.004 119.707 118.700 0.005 0.000 2.415 156 N HA 0.279 5.018 4.740 -0.001 0.000 0.250 156 N C 0.789 176.279 175.510 -0.034 0.000 1.127 156 N CA 0.872 53.919 53.050 -0.005 0.000 0.945 156 N CB 0.901 39.392 38.487 0.007 0.000 1.196 156 N HN 0.307 nan 8.380 nan 0.000 0.499 157 G N -0.086 108.687 108.800 -0.045 0.000 2.184 157 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.206 157 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.206 157 G C -0.360 174.463 174.900 -0.129 0.000 0.995 157 G CA -0.155 44.900 45.100 -0.075 0.000 0.651 157 G HN 0.512 nan 8.290 nan 0.000 0.511 158 V N 1.690 121.523 119.914 -0.135 0.000 2.614 158 V HA 0.625 4.745 4.120 -0.001 0.000 0.291 158 V C 0.664 176.710 176.094 -0.079 0.000 1.049 158 V CA 0.084 62.272 62.300 -0.186 0.000 1.038 158 V CB 1.470 33.194 31.823 -0.164 0.000 0.980 158 V HN 0.322 nan 8.190 nan 0.000 0.481 159 L N 5.042 126.217 121.223 -0.081 0.000 2.386 159 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 159 L C -0.407 176.455 176.870 -0.013 0.000 0.993 159 L CA -0.627 54.202 54.840 -0.018 0.000 0.819 159 L CB 2.223 44.271 42.059 -0.018 0.000 1.294 159 L HN 0.549 nan 8.230 nan 0.000 0.414 160 N N 0.735 119.431 118.700 -0.007 0.000 2.432 160 N HA 0.665 5.404 4.740 -0.001 0.000 0.292 160 N C -1.187 174.219 175.510 -0.174 0.000 1.193 160 N CA -0.567 52.383 53.050 -0.168 0.000 0.878 160 N CB 2.158 40.482 38.487 -0.271 0.000 1.252 160 N HN 0.436 nan 8.380 nan 0.000 0.520 161 S N -0.114 115.334 115.700 -0.420 0.000 2.582 161 S HA 0.398 4.868 4.470 -0.001 0.000 0.287 161 S C -1.962 172.522 174.600 -0.193 0.000 1.146 161 S CA -0.714 57.414 58.200 -0.121 0.000 0.941 161 S CB 0.348 63.549 63.200 0.002 0.000 1.115 161 S HN 0.386 nan 8.310 nan 0.000 0.458 162 W N 3.351 124.718 121.300 0.112 0.000 2.570 162 W HA 0.390 5.049 4.660 -0.001 0.000 0.337 162 W C 0.779 177.356 176.519 0.096 0.000 1.067 162 W CA -0.723 56.703 57.345 0.135 0.000 1.229 162 W CB 1.744 31.300 29.460 0.161 0.000 1.355 162 W HN 0.760 nan 8.180 nan 0.000 0.555 163 T N -1.129 113.589 114.554 0.275 0.000 2.816 163 T HA 0.126 4.476 4.350 -0.001 0.000 0.282 163 T C 0.237 175.058 174.700 0.202 0.000 0.993 163 T CA -0.624 61.567 62.100 0.151 0.000 0.994 163 T CB 1.316 70.198 68.868 0.022 0.000 1.025 163 T HN 0.182 nan 8.240 nan 0.000 0.529 164 D N 0.384 120.840 120.400 0.093 0.000 2.369 164 D HA 0.081 4.720 4.640 -0.001 0.000 0.241 164 D C 0.455 176.668 176.300 -0.146 0.000 1.271 164 D CA -0.093 53.938 54.000 0.052 0.000 0.942 164 D CB 0.361 41.164 40.800 0.004 0.000 1.129 164 D HN 0.640 nan 8.370 nan 0.000 0.476 165 Q N 0.500 120.118 119.800 -0.304 0.000 2.392 165 Q HA -0.002 4.338 4.340 -0.001 0.000 0.262 165 Q C -0.149 175.649 176.000 -0.337 0.000 1.003 165 Q CA -0.009 55.414 55.803 -0.632 0.000 0.888 165 Q CB 0.775 29.212 28.738 -0.502 0.000 1.260 165 Q HN 0.356 nan 8.270 nan 0.000 0.435 166 D N 0.639 120.834 120.400 -0.342 0.000 2.344 166 D HA 0.046 4.686 4.640 -0.001 0.000 0.244 166 D C -0.374 175.830 176.300 -0.161 0.000 1.134 166 D CA -0.008 53.867 54.000 -0.209 0.000 0.930 166 D CB 1.095 41.780 40.800 -0.192 0.000 1.175 166 D HN 0.540 nan 8.370 nan 0.000 0.437 167 S N 1.897 117.532 115.700 -0.109 0.000 2.597 167 S HA 0.055 4.525 4.470 -0.001 0.000 0.224 167 S C 0.930 175.496 174.600 -0.057 0.000 0.955 167 S CA -0.254 57.901 58.200 -0.076 0.000 0.933 167 S CB 0.613 63.780 63.200 -0.056 0.000 0.788 167 S HN 0.373 nan 8.310 nan 0.000 0.488 168 K N 1.741 122.099 120.400 -0.070 0.000 2.485 168 K HA 0.122 4.441 4.320 -0.001 0.000 0.200 168 K C 0.794 177.355 176.600 -0.066 0.000 1.344 168 K CA 1.023 57.279 56.287 -0.052 0.000 0.948 168 K CB 0.232 32.706 32.500 -0.043 0.000 1.454 168 K HN 0.252 nan 8.250 nan 0.000 0.502 169 D N -1.376 118.971 120.400 -0.090 0.000 2.449 169 D HA 0.114 4.753 4.640 -0.001 0.000 0.210 169 D C -0.247 175.963 176.300 -0.151 0.000 1.094 169 D CA 0.572 54.514 54.000 -0.096 0.000 0.846 169 D CB 0.354 41.110 40.800 -0.074 0.000 1.003 169 D HN 0.003 nan 8.370 nan 0.000 0.504 170 S N -0.968 114.618 115.700 -0.189 0.000 3.476 170 S HA -0.222 4.247 4.470 -0.001 0.000 0.309 170 S C 0.690 175.082 174.600 -0.347 0.000 1.222 170 S CA 1.062 59.095 58.200 -0.279 0.000 0.922 170 S CB -3.130 59.897 63.200 -0.289 0.000 1.023 170 S HN 0.849 nan 8.310 nan 0.000 0.591 171 T N -1.514 112.881 114.554 -0.265 0.000 2.849 171 T HA 0.719 5.069 4.350 -0.001 0.000 0.276 171 T C -0.110 174.348 174.700 -0.403 0.000 0.971 171 T CA -0.568 61.429 62.100 -0.173 0.000 0.949 171 T CB 0.785 69.602 68.868 -0.085 0.000 1.093 171 T HN 0.207 nan 8.240 nan 0.000 0.545 172 Y N -0.890 119.223 120.300 -0.312 0.000 2.621 172 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 172 Y C 0.452 175.887 175.900 -0.775 0.000 1.074 172 Y CA -0.863 56.948 58.100 -0.482 0.000 1.149 172 Y CB 2.470 40.638 38.460 -0.486 0.000 1.302 172 Y HN 0.799 nan 8.280 nan 0.000 0.501 173 S N 1.718 117.236 115.700 -0.304 0.000 2.546 173 S HA 0.649 5.119 4.470 -0.001 0.000 0.274 173 S C -1.305 173.325 174.600 0.050 0.000 1.121 173 S CA -0.883 57.205 58.200 -0.187 0.000 0.887 173 S CB 2.022 65.139 63.200 -0.138 0.000 1.094 173 S HN 0.614 nan 8.310 nan 0.000 0.474 174 M N 2.331 122.039 119.600 0.180 0.000 2.619 174 M HA 0.654 5.134 4.480 -0.001 0.000 0.297 174 M C -1.544 174.746 176.300 -0.016 0.000 1.229 174 M CA -0.461 54.828 55.300 -0.018 0.000 0.860 174 M CB 2.166 34.742 32.600 -0.041 0.000 1.741 174 M HN 0.831 nan 8.290 nan 0.000 0.462 175 S N 1.163 116.805 115.700 -0.096 0.000 2.548 175 S HA 0.646 5.116 4.470 -0.001 0.000 0.276 175 S C -1.312 173.308 174.600 0.034 0.000 1.129 175 S CA -0.651 57.621 58.200 0.120 0.000 0.931 175 S CB 1.960 65.287 63.200 0.213 0.000 1.068 175 S HN 0.653 nan 8.310 nan 0.000 0.480 176 S N 1.546 117.359 115.700 0.188 0.000 2.519 176 S HA 0.706 5.176 4.470 -0.001 0.000 0.309 176 S C -0.970 173.814 174.600 0.308 0.000 1.100 176 S CA -0.367 57.984 58.200 0.251 0.000 1.059 176 S CB 1.157 64.642 63.200 0.475 0.000 1.008 176 S HN 0.803 nan 8.310 nan 0.000 0.478 177 T N 5.378 119.970 114.554 0.063 0.000 2.809 177 T HA 0.370 4.720 4.350 -0.001 0.000 0.296 177 T C -0.812 173.662 174.700 -0.376 0.000 1.015 177 T CA -0.390 61.648 62.100 -0.103 0.000 0.954 177 T CB 0.778 69.607 68.868 -0.065 0.000 0.950 177 T HN 0.493 nan 8.240 nan 0.000 0.450 178 L N 4.528 125.296 121.223 -0.758 0.000 2.290 178 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 178 L C -0.082 176.537 176.870 -0.418 0.000 1.078 178 L CA 0.327 54.696 54.840 -0.786 0.000 0.815 178 L CB 0.619 41.923 42.059 -1.258 0.000 1.162 178 L HN 0.547 nan 8.230 nan 0.000 0.435 179 T N 6.861 121.251 114.554 -0.274 0.000 2.786 179 T HA 0.700 5.050 4.350 -0.001 0.000 0.283 179 T C -0.335 174.300 174.700 -0.108 0.000 0.992 179 T CA -0.350 61.647 62.100 -0.172 0.000 0.954 179 T CB 0.773 69.566 68.868 -0.126 0.000 0.934 179 T HN 0.470 nan 8.240 nan 0.000 0.440 180 L N 1.818 122.995 121.223 -0.075 0.000 2.359 180 L HA 0.603 4.942 4.340 -0.001 0.000 0.256 180 L C 0.715 177.596 176.870 0.019 0.000 1.026 180 L CA -1.402 53.440 54.840 0.003 0.000 0.828 180 L CB 2.221 44.330 42.059 0.082 0.000 1.406 180 L HN 0.604 nan 8.230 nan 0.000 0.413 181 T N -2.716 111.870 114.554 0.053 0.000 2.748 181 T HA 0.085 4.434 4.350 -0.001 0.000 0.304 181 T C 0.836 175.599 174.700 0.105 0.000 1.041 181 T CA -0.484 61.650 62.100 0.056 0.000 1.033 181 T CB 1.355 70.254 68.868 0.053 0.000 0.995 181 T HN 0.685 nan 8.240 nan 0.000 0.536 182 K N 0.379 120.836 120.400 0.095 0.000 1.985 182 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 182 K C 1.710 178.409 176.600 0.167 0.000 1.047 182 K CA 1.842 58.220 56.287 0.151 0.000 0.932 182 K CB -0.349 32.213 32.500 0.104 0.000 0.716 182 K HN 0.613 nan 8.250 nan 0.000 0.439 183 D N 0.583 121.042 120.400 0.098 0.000 2.116 183 D HA -0.218 4.421 4.640 -0.001 0.000 0.193 183 D C 1.868 178.210 176.300 0.070 0.000 0.998 183 D CA 1.370 55.408 54.000 0.063 0.000 0.836 183 D CB -0.239 40.583 40.800 0.038 0.000 0.951 183 D HN 0.351 nan 8.370 nan 0.000 0.449 184 E N 0.479 120.744 120.200 0.110 0.000 2.012 184 E HA -0.246 4.104 4.350 -0.001 0.000 0.197 184 E C 2.172 178.923 176.600 0.252 0.000 1.007 184 E CA 1.088 57.579 56.400 0.153 0.000 0.816 184 E CB -0.723 29.071 29.700 0.157 0.000 0.762 184 E HN 0.415 nan 8.360 nan 0.000 0.451 185 Y N 0.971 121.378 120.300 0.177 0.000 2.384 185 Y HA -0.157 4.393 4.550 -0.001 0.000 0.289 185 Y C 1.685 177.756 175.900 0.285 0.000 1.152 185 Y CA 2.049 60.311 58.100 0.270 0.000 1.258 185 Y CB -0.087 38.448 38.460 0.125 0.000 0.979 185 Y HN 0.174 nan 8.280 nan 0.000 0.549 186 E N 0.288 120.444 120.200 -0.072 0.000 2.170 186 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 186 E C 1.611 178.106 176.600 -0.174 0.000 0.981 186 E CA 0.565 56.846 56.400 -0.200 0.000 0.830 186 E CB -0.098 29.561 29.700 -0.068 0.000 0.775 186 E HN 0.567 nan 8.360 nan 0.000 0.470 187 R N 0.909 121.300 120.500 -0.181 0.000 2.526 187 R HA 0.034 4.374 4.340 -0.001 0.000 0.223 187 R C -0.211 175.655 176.300 -0.724 0.000 1.250 187 R CA 0.470 56.353 56.100 -0.363 0.000 1.227 187 R CB -0.232 29.861 30.300 -0.345 0.000 1.109 187 R HN 0.113 nan 8.270 nan 0.000 0.499 188 H N -1.089 117.905 119.070 -0.126 0.000 2.990 188 H HA 0.175 4.731 4.556 -0.001 0.000 0.343 188 H C -0.646 174.519 175.328 -0.272 0.000 1.270 188 H CA -0.902 55.017 56.048 -0.216 0.000 1.118 188 H CB 1.901 31.489 29.762 -0.289 0.000 1.861 188 H HN 0.043 nan 8.280 nan 0.000 0.544 189 N N -0.677 117.898 118.700 -0.207 0.000 2.909 189 N HA 0.001 4.740 4.740 -0.001 0.000 0.243 189 N C -0.279 175.036 175.510 -0.324 0.000 1.018 189 N CA 0.128 53.054 53.050 -0.207 0.000 1.068 189 N CB 0.854 39.259 38.487 -0.136 0.000 1.651 189 N HN 0.257 nan 8.380 nan 0.000 0.509 190 S N -0.260 115.211 115.700 -0.382 0.000 2.457 190 S HA 0.389 4.858 4.470 -0.001 0.000 0.289 190 S C -1.619 172.664 174.600 -0.529 0.000 1.163 190 S CA -0.407 57.569 58.200 -0.373 0.000 1.078 190 S CB 0.027 63.095 63.200 -0.220 0.000 0.987 190 S HN 0.248 nan 8.310 nan 0.000 0.482 191 Y N 1.997 122.079 120.300 -0.363 0.000 2.393 191 Y HA 0.520 5.070 4.550 -0.001 0.000 0.341 191 Y C 0.846 176.702 175.900 -0.074 0.000 0.988 191 Y CA -0.601 57.404 58.100 -0.159 0.000 1.078 191 Y CB 2.120 40.528 38.460 -0.087 0.000 1.203 191 Y HN 0.644 nan 8.280 nan 0.000 0.453 192 T N -0.550 114.076 114.554 0.119 0.000 2.906 192 T HA 0.579 4.928 4.350 -0.001 0.000 0.295 192 T C -1.375 173.203 174.700 -0.204 0.000 1.061 192 T CA -0.842 61.242 62.100 -0.027 0.000 1.000 192 T CB 1.483 70.315 68.868 -0.061 0.000 1.103 192 T HN 0.825 nan 8.240 nan 0.000 0.486 193 c N 3.188 121.565 118.600 -0.373 0.000 2.383 193 c HA 0.590 5.160 4.570 -0.001 0.000 0.330 193 c C -0.620 173.229 174.090 -0.401 0.000 1.168 193 c CA -0.377 55.527 56.329 -0.708 0.000 1.374 193 c CB -0.148 41.774 42.510 -0.981 0.000 2.014 193 c HN 0.965 nan 8.230 nan 0.000 0.439 194 E N 4.141 124.142 120.200 -0.331 0.000 2.109 194 E HA 0.518 4.868 4.350 -0.001 0.000 0.278 194 E C -0.217 176.288 176.600 -0.159 0.000 0.954 194 E CA -0.072 56.217 56.400 -0.185 0.000 0.779 194 E CB 1.843 31.473 29.700 -0.117 0.000 1.093 194 E HN 0.830 nan 8.360 nan 0.000 0.401 195 A N 3.163 125.905 122.820 -0.129 0.000 2.276 195 A HA 0.497 4.817 4.320 -0.001 0.000 0.316 195 A C -0.189 177.355 177.584 -0.067 0.000 1.229 195 A CA -0.532 51.439 52.037 -0.110 0.000 0.851 195 A CB 0.741 19.667 19.000 -0.124 0.000 1.165 195 A HN 0.466 nan 8.150 nan 0.000 0.513 196 T N 2.751 117.277 114.554 -0.047 0.000 2.792 196 T HA 0.612 4.961 4.350 -0.001 0.000 0.280 196 T C -0.745 173.974 174.700 0.032 0.000 0.990 196 T CA -0.220 61.873 62.100 -0.012 0.000 0.960 196 T CB 0.706 69.565 68.868 -0.016 0.000 0.939 196 T HN 0.727 nan 8.240 nan 0.000 0.439 197 H N 1.839 120.855 119.070 -0.091 0.000 3.086 197 H HA 0.213 4.768 4.556 -0.001 0.000 0.353 197 H C -0.750 174.545 175.328 -0.055 0.000 1.134 197 H CA -0.709 55.280 56.048 -0.099 0.000 1.248 197 H CB 1.619 31.299 29.762 -0.138 0.000 1.878 197 H HN 0.582 nan 8.280 nan 0.000 0.527 198 K N 3.584 123.693 120.400 -0.486 0.000 2.255 198 K HA -0.024 4.295 4.320 -0.001 0.000 0.269 198 K C -0.507 175.939 176.600 -0.256 0.000 1.158 198 K CA 1.729 57.807 56.287 -0.348 0.000 1.155 198 K CB -0.465 31.811 32.500 -0.373 0.000 0.889 198 K HN 0.917 nan 8.250 nan 0.000 0.440 199 T N -1.624 112.908 114.554 -0.036 0.000 4.344 199 T HA -0.044 4.305 4.350 -0.001 0.000 0.288 199 T C -0.132 174.606 174.700 0.065 0.000 0.956 199 T CA -0.361 61.786 62.100 0.079 0.000 0.621 199 T CB -0.408 68.609 68.868 0.250 0.000 1.042 199 T HN 0.334 nan 8.240 nan 0.000 0.792 200 S N 1.220 116.946 115.700 0.043 0.000 2.575 200 S HA 0.568 5.037 4.470 -0.001 0.000 0.278 200 S C 1.103 175.706 174.600 0.005 0.000 1.139 200 S CA 0.312 58.529 58.200 0.028 0.000 0.954 200 S CB 1.880 65.102 63.200 0.037 0.000 1.054 200 S HN 0.500 nan 8.310 nan 0.000 0.483 201 T N 1.002 115.556 114.554 -0.001 0.000 2.812 201 T HA 0.039 4.389 4.350 -0.001 0.000 0.264 201 T C 0.917 175.611 174.700 -0.009 0.000 1.042 201 T CA 1.075 63.169 62.100 -0.009 0.000 1.140 201 T CB -0.501 68.362 68.868 -0.007 0.000 0.870 201 T HN 0.770 nan 8.240 nan 0.000 0.445 202 S N 2.814 118.510 115.700 -0.006 0.000 2.442 202 S HA 0.570 5.040 4.470 -0.001 0.000 0.297 202 S C -2.846 171.748 174.600 -0.010 0.000 1.131 202 S CA -1.764 56.431 58.200 -0.009 0.000 1.092 202 S CB 1.139 64.334 63.200 -0.009 0.000 0.998 202 S HN 0.223 nan 8.310 nan 0.000 0.478 203 P HA 0.091 nan 4.420 nan 0.000 0.264 203 P C -0.492 176.791 177.300 -0.030 0.000 1.179 203 P CA -0.031 63.055 63.100 -0.024 0.000 0.763 203 P CB 0.293 31.972 31.700 -0.034 0.000 0.806 204 I N 2.427 122.976 120.570 -0.035 0.000 2.395 204 I HA 0.172 4.341 4.170 -0.001 0.000 0.289 204 I C 0.586 176.662 176.117 -0.067 0.000 1.023 204 I CA -0.618 60.658 61.300 -0.041 0.000 1.350 204 I CB 1.029 39.008 38.000 -0.034 0.000 1.409 204 I HN 0.122 nan 8.210 nan 0.000 0.507 205 V N 3.722 123.598 119.914 -0.064 0.000 2.588 205 V HA 0.632 4.751 4.120 -0.001 0.000 0.304 205 V C -0.574 175.474 176.094 -0.078 0.000 1.042 205 V CA -0.849 61.399 62.300 -0.085 0.000 0.877 205 V CB 1.721 33.499 31.823 -0.076 0.000 0.996 205 V HN 0.534 nan 8.190 nan 0.000 0.425 206 K N 2.328 122.667 120.400 -0.102 0.000 2.267 206 K HA 0.859 5.179 4.320 -0.001 0.000 0.246 206 K C -0.835 175.726 176.600 -0.065 0.000 0.954 206 K CA -0.559 55.678 56.287 -0.083 0.000 0.824 206 K CB 2.267 34.704 32.500 -0.105 0.000 1.167 206 K HN 0.888 nan 8.250 nan 0.000 0.431 207 S N 1.018 116.713 115.700 -0.009 0.000 2.537 207 S HA 0.604 5.073 4.470 -0.001 0.000 0.271 207 S C -1.392 173.294 174.600 0.143 0.000 1.148 207 S CA -0.957 57.273 58.200 0.049 0.000 0.868 207 S CB 0.988 64.183 63.200 -0.008 0.000 1.115 207 S HN 0.548 nan 8.310 nan 0.000 0.461 208 F N 1.239 121.223 119.950 0.056 0.000 2.576 208 F HA 0.854 5.381 4.527 -0.001 0.000 0.313 208 F C -1.125 174.762 175.800 0.146 0.000 1.078 208 F CA -0.805 57.240 58.000 0.075 0.000 0.921 208 F CB 1.525 40.563 39.000 0.063 0.000 1.232 208 F HN 0.522 nan 8.300 nan 0.000 0.459 209 N N 2.920 121.584 118.700 -0.061 0.000 2.258 209 N HA 0.347 5.087 4.740 -0.001 0.000 0.299 209 N C -0.223 175.325 175.510 0.064 0.000 1.047 209 N CA -0.968 51.991 53.050 -0.152 0.000 0.814 209 N CB 2.127 40.563 38.487 -0.084 0.000 1.413 209 N HN 0.872 nan 8.380 nan 0.000 0.478 210 R N 0.700 121.228 120.500 0.046 0.000 2.105 210 R HA -0.025 4.315 4.340 -0.001 0.000 0.239 210 R C 1.076 177.436 176.300 0.100 0.000 1.135 210 R CA 1.777 57.973 56.100 0.159 0.000 0.967 210 R CB -0.264 30.084 30.300 0.079 0.000 0.861 210 R HN 0.761 nan 8.270 nan 0.000 0.442 211 A N 0.000 122.844 122.820 0.039 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.055 52.037 0.030 0.000 0.836 211 A CB 0.000 19.001 19.000 0.001 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486