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 1men_1_A DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.309 176.300 0.015 0.000 0.893 0 R CA 0.000 56.106 56.100 0.009 0.000 0.921 0 R CB 0.000 30.305 30.300 0.008 0.000 0.687 1 I N 5.678 126.257 120.570 0.015 0.000 2.471 1 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 1 I C 0.415 176.547 176.117 0.025 0.000 1.079 1 I CA -0.220 61.094 61.300 0.024 0.000 1.398 1 I CB 0.521 38.536 38.000 0.025 0.000 1.403 1 I HN 0.550 nan 8.210 nan 0.000 0.530 2 L N 7.112 128.359 121.223 0.040 0.000 2.313 2 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 2 L C -0.100 176.790 176.870 0.034 0.000 1.092 2 L CA -0.443 54.423 54.840 0.043 0.000 0.831 2 L CB 0.830 42.932 42.059 0.072 0.000 1.159 2 L HN 0.254 nan 8.230 nan 0.000 0.442 3 V N 2.491 122.402 119.914 -0.005 0.000 2.581 3 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 3 V C 0.205 176.240 176.094 -0.098 0.000 1.041 3 V CA -0.623 61.649 62.300 -0.047 0.000 0.907 3 V CB 1.765 33.544 31.823 -0.074 0.000 0.994 3 V HN 0.870 nan 8.190 nan 0.000 0.442 4 A N 3.761 126.491 122.820 -0.149 0.000 2.331 4 A HA 0.843 5.163 4.320 -0.000 0.000 0.320 4 A C -0.930 176.512 177.584 -0.237 0.000 1.138 4 A CA -0.543 51.362 52.037 -0.220 0.000 0.790 4 A CB 1.572 20.406 19.000 -0.276 0.000 1.206 4 A HN 0.659 nan 8.150 nan 0.000 0.470 5 V N 4.079 123.851 119.914 -0.236 0.000 2.384 5 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 5 V C -0.231 175.717 176.094 -0.243 0.000 1.020 5 V CA -0.341 61.822 62.300 -0.228 0.000 0.850 5 V CB 1.204 32.902 31.823 -0.209 0.000 0.987 5 V HN 0.758 nan 8.190 nan 0.000 0.436 6 L N 6.767 127.816 121.223 -0.290 0.000 2.289 6 L HA 0.697 5.037 4.340 -0.000 0.000 0.285 6 L C -0.192 176.596 176.870 -0.138 0.000 1.049 6 L CA -0.361 54.235 54.840 -0.407 0.000 0.804 6 L CB 1.387 42.853 42.059 -0.987 0.000 1.195 6 L HN 0.665 nan 8.230 nan 0.000 0.428 7 I N -1.111 119.471 120.570 0.020 0.000 3.174 7 I HA 0.570 4.740 4.170 -0.000 0.000 0.313 7 I C -0.054 176.228 176.117 0.275 0.000 1.155 7 I CA -0.589 60.805 61.300 0.156 0.000 0.977 7 I CB 2.417 40.453 38.000 0.060 0.000 1.248 7 I HN 0.392 nan 8.210 nan 0.000 0.453 8 S N 0.495 116.314 115.700 0.198 0.000 2.679 8 S HA 0.532 5.002 4.470 -0.000 0.000 0.258 8 S C 0.334 174.983 174.600 0.083 0.000 1.068 8 S CA 0.166 58.451 58.200 0.141 0.000 1.115 8 S CB 1.153 64.393 63.200 0.067 0.000 1.078 8 S HN 1.050 nan 8.310 nan 0.000 0.603 9 G N 1.025 109.870 108.800 0.074 0.000 3.321 9 G HA2 0.274 4.234 3.960 -0.000 0.000 0.169 9 G HA3 0.274 4.234 3.960 -0.000 0.000 0.169 9 G C 0.612 175.536 174.900 0.041 0.000 1.153 9 G CA 0.511 45.642 45.100 0.050 0.000 1.007 9 G HN 0.032 nan 8.290 nan 0.000 0.668 10 T N 0.601 115.177 114.554 0.037 0.000 2.624 10 T HA 0.106 4.456 4.350 -0.000 0.000 0.268 10 T C 1.916 176.630 174.700 0.023 0.000 1.041 10 T CA 3.114 65.232 62.100 0.029 0.000 1.159 10 T CB -0.740 68.149 68.868 0.035 0.000 0.863 10 T HN 2.127 nan 8.240 nan 0.000 0.434 11 G N 0.305 109.124 108.800 0.032 0.000 2.131 11 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.223 11 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.223 11 G C 1.153 176.044 174.900 -0.014 0.000 0.990 11 G CA 1.162 46.267 45.100 0.008 0.000 0.671 11 G HN 0.791 nan 8.290 nan 0.000 0.521 12 S N 0.097 115.808 115.700 0.019 0.000 2.370 12 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 12 S C 1.930 176.440 174.600 -0.149 0.000 1.033 12 S CA 1.615 59.791 58.200 -0.040 0.000 1.011 12 S CB -0.318 62.968 63.200 0.143 0.000 0.852 12 S HN 0.494 nan 8.310 nan 0.000 0.457 13 N N 1.490 120.231 118.700 0.069 0.000 2.188 13 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 13 N C 1.775 177.236 175.510 -0.082 0.000 1.018 13 N CA 1.354 54.466 53.050 0.102 0.000 0.858 13 N CB -0.517 38.124 38.487 0.257 0.000 0.989 13 N HN 0.429 nan 8.380 nan 0.000 0.426 14 L N 2.044 123.215 121.223 -0.087 0.000 2.012 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 14 L C 2.437 179.218 176.870 -0.147 0.000 1.073 14 L CA 1.820 56.579 54.840 -0.136 0.000 0.748 14 L CB -0.986 41.017 42.059 -0.093 0.000 0.891 14 L HN 0.030 nan 8.230 nan 0.000 0.431 15 Q N 0.106 119.820 119.800 -0.143 0.000 2.030 15 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 15 Q C 2.204 178.103 176.000 -0.170 0.000 0.986 15 Q CA 2.501 58.215 55.803 -0.149 0.000 0.843 15 Q CB -0.702 27.942 28.738 -0.156 0.000 0.904 15 Q HN 0.634 nan 8.270 nan 0.000 0.420 16 A N -0.019 122.659 122.820 -0.238 0.000 1.940 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 16 A C 2.125 179.635 177.584 -0.122 0.000 1.176 16 A CA 1.580 53.505 52.037 -0.186 0.000 0.631 16 A CB -0.763 18.118 19.000 -0.197 0.000 0.814 16 A HN 0.470 nan 8.150 nan 0.000 0.446 17 L N -0.748 120.378 121.223 -0.162 0.000 2.109 17 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 17 L C 2.426 179.215 176.870 -0.135 0.000 1.086 17 L CA 0.815 55.545 54.840 -0.183 0.000 0.760 17 L CB -0.428 41.446 42.059 -0.309 0.000 0.910 17 L HN 0.375 nan 8.230 nan 0.000 0.437 18 I N -0.056 120.439 120.570 -0.125 0.000 2.142 18 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 18 I C 2.144 178.218 176.117 -0.072 0.000 1.078 18 I CA 1.291 62.535 61.300 -0.093 0.000 1.343 18 I CB -0.445 37.503 38.000 -0.086 0.000 1.046 18 I HN 0.288 nan 8.210 nan 0.000 0.405 19 D N 0.758 121.115 120.400 -0.071 0.000 2.104 19 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 19 D C 2.351 178.627 176.300 -0.040 0.000 0.994 19 D CA 2.001 55.970 54.000 -0.051 0.000 0.830 19 D CB -0.377 40.392 40.800 -0.051 0.000 0.959 19 D HN 0.359 nan 8.370 nan 0.000 0.452 20 S N -0.496 115.178 115.700 -0.043 0.000 2.423 20 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 20 S C 1.987 176.569 174.600 -0.030 0.000 1.014 20 S CA 1.385 59.568 58.200 -0.028 0.000 0.965 20 S CB -0.454 62.733 63.200 -0.023 0.000 0.785 20 S HN 0.082 nan 8.310 nan 0.000 0.495 21 T N 1.580 116.108 114.554 -0.045 0.000 3.023 21 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 21 T C 1.569 176.251 174.700 -0.029 0.000 1.093 21 T CA 0.466 62.541 62.100 -0.040 0.000 1.129 21 T CB -0.119 68.715 68.868 -0.056 0.000 0.899 21 T HN 0.281 nan 8.240 nan 0.000 0.491 22 R N 1.393 121.876 120.500 -0.029 0.000 2.320 22 R HA 0.258 4.598 4.340 -0.000 0.000 0.211 22 R C 0.401 176.692 176.300 -0.015 0.000 0.931 22 R CA 0.044 56.131 56.100 -0.022 0.000 1.071 22 R CB -0.097 30.188 30.300 -0.024 0.000 1.025 22 R HN 0.339 nan 8.270 nan 0.000 0.495 23 E N 1.415 121.607 120.200 -0.014 0.000 2.343 23 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 23 E C -1.302 175.296 176.600 -0.004 0.000 1.047 23 E CA -2.014 54.381 56.400 -0.007 0.000 0.874 23 E CB 0.931 30.628 29.700 -0.005 0.000 1.033 23 E HN -0.115 nan 8.360 nan 0.000 0.409 24 P HA -0.229 nan 4.420 nan 0.000 0.215 24 P C -0.117 177.184 177.300 0.002 0.000 1.163 24 P CA 1.731 64.832 63.100 0.001 0.000 0.894 24 P CB 0.160 31.862 31.700 0.003 0.000 0.791 25 N N -0.570 118.132 118.700 0.004 0.000 2.322 25 N HA 0.045 4.785 4.740 -0.000 0.000 0.194 25 N C 0.498 176.011 175.510 0.004 0.000 1.126 25 N CA -0.334 52.719 53.050 0.006 0.000 0.845 25 N CB 0.061 38.553 38.487 0.009 0.000 0.976 25 N HN 0.095 nan 8.380 nan 0.000 0.475 26 S N -0.033 115.667 115.700 0.000 0.000 2.558 26 S HA 0.037 4.507 4.470 -0.000 0.000 0.288 26 S C 1.116 175.715 174.600 -0.002 0.000 1.318 26 S CA -0.181 58.017 58.200 -0.003 0.000 1.056 26 S CB 0.708 63.902 63.200 -0.010 0.000 0.853 26 S HN 0.136 nan 8.310 nan 0.000 0.505 27 S N 2.693 118.392 115.700 -0.002 0.000 2.556 27 S HA 0.466 4.936 4.470 -0.000 0.000 0.216 27 S C 0.239 174.839 174.600 0.000 0.000 0.970 27 S CA 0.066 58.266 58.200 0.001 0.000 0.912 27 S CB 0.249 63.451 63.200 0.002 0.000 0.790 27 S HN 0.871 nan 8.310 nan 0.000 0.504 28 A N 1.757 124.574 122.820 -0.006 0.000 2.515 28 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 28 A C -1.093 176.481 177.584 -0.016 0.000 1.094 28 A CA -0.932 51.099 52.037 -0.009 0.000 0.718 28 A CB 1.315 20.305 19.000 -0.016 0.000 1.307 28 A HN 0.295 nan 8.150 nan 0.000 0.408 29 Q N 0.519 120.311 119.800 -0.014 0.000 2.359 29 Q HA 0.733 5.073 4.340 -0.000 0.000 0.274 29 Q C -1.609 174.375 176.000 -0.026 0.000 1.074 29 Q CA -0.648 55.144 55.803 -0.018 0.000 0.810 29 Q CB 1.706 30.442 28.738 -0.004 0.000 1.342 29 Q HN 0.570 nan 8.270 nan 0.000 0.427 30 I N 2.578 123.123 120.570 -0.042 0.000 2.337 30 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 30 I C -0.277 175.818 176.117 -0.035 0.000 1.046 30 I CA -0.258 61.005 61.300 -0.061 0.000 1.324 30 I CB 0.860 38.806 38.000 -0.090 0.000 1.409 30 I HN 0.735 nan 8.210 nan 0.000 0.494 31 D N 5.333 125.720 120.400 -0.022 0.000 2.379 31 D HA 0.315 4.955 4.640 -0.000 0.000 0.208 31 D C -0.211 176.068 176.300 -0.035 0.000 1.065 31 D CA 0.513 54.538 54.000 0.043 0.000 0.848 31 D CB 0.670 41.557 40.800 0.146 0.000 0.949 31 D HN 0.382 nan 8.370 nan 0.000 0.509 32 I N -0.608 119.847 120.570 -0.192 0.000 2.763 32 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 32 I C -2.077 173.865 176.117 -0.292 0.000 1.610 32 I CA -0.667 60.405 61.300 -0.380 0.000 1.002 32 I CB 1.881 39.316 38.000 -0.941 0.000 1.416 32 I HN -0.376 nan 8.210 nan 0.000 0.479 33 V N 7.385 127.148 119.914 -0.251 0.000 2.531 33 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 33 V C -0.459 175.524 176.094 -0.186 0.000 1.034 33 V CA -0.417 61.765 62.300 -0.195 0.000 0.865 33 V CB 1.834 33.579 31.823 -0.130 0.000 0.995 33 V HN 0.505 nan 8.190 nan 0.000 0.424 34 I N 3.434 123.889 120.570 -0.192 0.000 2.433 34 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 34 I C -0.139 175.936 176.117 -0.071 0.000 1.001 34 I CA -0.248 60.962 61.300 -0.151 0.000 1.119 34 I CB 2.142 40.007 38.000 -0.225 0.000 1.289 34 I HN 0.600 nan 8.210 nan 0.000 0.438 35 S N 4.145 119.860 115.700 0.025 0.000 2.526 35 S HA 0.295 4.765 4.470 -0.000 0.000 0.293 35 S C 0.554 175.284 174.600 0.215 0.000 1.092 35 S CA -0.829 57.445 58.200 0.122 0.000 0.980 35 S CB 1.103 64.355 63.200 0.086 0.000 1.048 35 S HN 0.755 nan 8.310 nan 0.000 0.483 36 N N 3.442 122.346 118.700 0.339 0.000 2.398 36 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 36 N C -0.458 175.196 175.510 0.240 0.000 1.122 36 N CA 0.048 53.328 53.050 0.382 0.000 0.866 36 N CB 0.088 38.853 38.487 0.464 0.000 0.970 36 N HN 0.454 nan 8.380 nan 0.000 0.462 37 K N 0.417 120.918 120.400 0.169 0.000 2.397 37 K HA 0.579 4.899 4.320 -0.000 0.000 0.253 37 K C -0.983 175.664 176.600 0.077 0.000 0.932 37 K CA -0.723 55.627 56.287 0.105 0.000 0.795 37 K CB 2.542 35.094 32.500 0.087 0.000 1.159 37 K HN 0.095 nan 8.250 nan 0.000 0.424 38 A N 1.448 124.301 122.820 0.054 0.000 2.322 38 A HA 0.630 4.950 4.320 -0.000 0.000 0.269 38 A C 0.712 178.314 177.584 0.030 0.000 1.094 38 A CA 0.535 52.597 52.037 0.041 0.000 0.807 38 A CB 0.330 19.350 19.000 0.032 0.000 1.047 38 A HN 1.104 nan 8.150 nan 0.000 0.487 39 A N -0.501 122.334 122.820 0.025 0.000 2.952 39 A HA -0.070 4.250 4.320 -0.000 0.000 0.252 39 A C 0.658 178.253 177.584 0.019 0.000 1.323 39 A CA 0.882 52.929 52.037 0.018 0.000 0.957 39 A CB -2.934 16.075 19.000 0.014 0.000 1.130 39 A HN 2.383 nan 8.150 nan 0.000 0.799 40 V N -3.386 116.542 119.914 0.024 0.000 2.785 40 V HA 0.806 4.926 4.120 -0.000 0.000 0.300 40 V C 1.608 177.712 176.094 0.016 0.000 1.062 40 V CA 0.215 62.530 62.300 0.024 0.000 1.029 40 V CB 0.983 32.827 31.823 0.035 0.000 1.024 40 V HN 1.674 nan 8.190 nan 0.000 0.477 41 A N 3.178 126.006 122.820 0.013 0.000 1.978 41 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 41 A C 2.160 179.745 177.584 0.001 0.000 1.170 41 A CA 2.109 54.150 52.037 0.006 0.000 0.636 41 A CB -1.360 17.643 19.000 0.006 0.000 0.810 41 A HN 1.529 nan 8.150 nan 0.000 0.448 42 G N -0.288 108.515 108.800 0.005 0.000 2.450 42 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 42 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 42 G C 1.507 176.399 174.900 -0.012 0.000 1.130 42 G CA 1.035 46.132 45.100 -0.005 0.000 0.760 42 G HN 0.465 nan 8.290 nan 0.000 0.557 43 L N 0.378 121.599 121.223 -0.003 0.000 2.046 43 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 43 L C 2.510 179.374 176.870 -0.010 0.000 1.077 43 L CA 1.201 56.037 54.840 -0.007 0.000 0.747 43 L CB -0.287 41.775 42.059 0.004 0.000 0.896 43 L HN 0.114 nan 8.230 nan 0.000 0.432 44 D N 0.131 120.526 120.400 -0.007 0.000 2.144 44 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 44 D C 2.128 178.418 176.300 -0.015 0.000 0.984 44 D CA 1.108 55.103 54.000 -0.008 0.000 0.834 44 D CB -0.077 40.720 40.800 -0.006 0.000 0.955 44 D HN 0.333 nan 8.370 nan 0.000 0.465 45 K N 0.811 121.198 120.400 -0.021 0.000 2.097 45 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 45 K C 2.160 178.739 176.600 -0.035 0.000 1.049 45 K CA 1.054 57.323 56.287 -0.030 0.000 0.933 45 K CB -0.035 32.441 32.500 -0.039 0.000 0.717 45 K HN 0.025 nan 8.250 nan 0.000 0.442 46 A N 1.647 124.445 122.820 -0.036 0.000 1.898 46 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 46 A C 2.115 179.682 177.584 -0.028 0.000 1.181 46 A CA 1.480 53.492 52.037 -0.041 0.000 0.620 46 A CB -0.360 18.610 19.000 -0.050 0.000 0.819 46 A HN 0.395 nan 8.150 nan 0.000 0.442 47 E N 0.009 120.197 120.200 -0.020 0.000 2.028 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 47 E C 1.924 178.518 176.600 -0.010 0.000 0.988 47 E CA 0.878 57.271 56.400 -0.011 0.000 0.799 47 E CB -0.153 29.544 29.700 -0.006 0.000 0.755 47 E HN 0.532 nan 8.360 nan 0.000 0.447 48 R N -0.289 120.203 120.500 -0.013 0.000 2.377 48 R HA -0.052 4.288 4.340 -0.000 0.000 0.207 48 R C 1.284 177.575 176.300 -0.015 0.000 1.075 48 R CA 0.582 56.675 56.100 -0.013 0.000 1.035 48 R CB 0.046 30.337 30.300 -0.014 0.000 0.857 48 R HN 0.126 nan 8.270 nan 0.000 0.475 49 A N -0.162 122.646 122.820 -0.018 0.000 2.431 49 A HA 0.342 4.662 4.320 -0.000 0.000 0.239 49 A C 1.212 178.787 177.584 -0.015 0.000 1.230 49 A CA 0.366 52.390 52.037 -0.021 0.000 0.928 49 A CB 0.551 19.532 19.000 -0.032 0.000 1.006 49 A HN 0.305 nan 8.150 nan 0.000 0.520 50 G N 0.003 108.798 108.800 -0.009 0.000 2.176 50 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 50 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 50 G C -0.073 174.829 174.900 0.002 0.000 1.024 50 G CA 0.431 45.531 45.100 -0.001 0.000 0.755 50 G HN 0.518 nan 8.290 nan 0.000 0.507 51 I N 1.987 122.553 120.570 -0.007 0.000 2.339 51 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 51 I C -1.589 174.523 176.117 -0.009 0.000 0.994 51 I CA -2.471 58.822 61.300 -0.011 0.000 1.191 51 I CB 1.739 39.716 38.000 -0.039 0.000 1.343 51 I HN -0.075 nan 8.210 nan 0.000 0.458 52 P HA 0.077 nan 4.420 nan 0.000 0.268 52 P C -0.430 176.844 177.300 -0.043 0.000 1.208 52 P CA 0.112 63.230 63.100 0.030 0.000 0.777 52 P CB 0.774 32.557 31.700 0.139 0.000 0.875 53 T N -0.211 114.326 114.554 -0.029 0.000 2.887 53 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 53 T C -0.477 174.202 174.700 -0.036 0.000 1.087 53 T CA -0.987 61.077 62.100 -0.060 0.000 1.009 53 T CB 1.877 70.724 68.868 -0.034 0.000 1.203 53 T HN 0.286 nan 8.240 nan 0.000 0.518 54 R N 0.462 120.934 120.500 -0.046 0.000 2.584 54 R HA 0.595 4.935 4.340 -0.000 0.000 0.276 54 R C -1.675 174.635 176.300 0.016 0.000 1.046 54 R CA -0.715 55.381 56.100 -0.006 0.000 0.906 54 R CB 2.164 32.451 30.300 -0.021 0.000 1.215 54 R HN 0.634 nan 8.270 nan 0.000 0.449 55 V N 4.708 124.653 119.914 0.052 0.000 2.347 55 V HA 0.485 4.605 4.120 -0.000 0.000 0.280 55 V C 0.351 176.524 176.094 0.131 0.000 1.021 55 V CA -0.507 61.844 62.300 0.084 0.000 0.847 55 V CB 1.492 33.360 31.823 0.075 0.000 0.990 55 V HN 0.543 nan 8.190 nan 0.000 0.444 56 I N 4.818 125.500 120.570 0.188 0.000 2.428 56 I HA 0.293 4.463 4.170 -0.000 0.000 0.279 56 I C 0.128 176.498 176.117 0.422 0.000 1.040 56 I CA -0.398 61.076 61.300 0.290 0.000 1.171 56 I CB 1.058 39.178 38.000 0.201 0.000 1.312 56 I HN 0.510 nan 8.210 nan 0.000 0.470 57 N N 5.801 124.701 118.700 0.333 0.000 2.405 57 N HA -0.034 4.706 4.740 -0.000 0.000 0.260 57 N C 1.496 177.126 175.510 0.200 0.000 1.152 57 N CA 0.099 53.265 53.050 0.194 0.000 0.948 57 N CB 0.545 39.067 38.487 0.058 0.000 1.111 57 N HN 0.485 nan 8.380 nan 0.000 0.485 58 H N 3.460 122.463 119.070 -0.113 0.000 2.457 58 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 58 H C 0.468 175.748 175.328 -0.081 0.000 1.092 58 H CA 1.148 56.900 56.048 -0.493 0.000 1.309 58 H CB 0.182 29.228 29.762 -1.194 0.000 1.382 58 H HN 0.486 nan 8.280 nan 0.000 0.535 59 K N 0.698 120.680 120.400 -0.698 0.000 2.442 59 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 59 K C 1.816 178.328 176.600 -0.145 0.000 1.044 59 K CA 0.562 56.615 56.287 -0.389 0.000 0.948 59 K CB 0.158 32.408 32.500 -0.415 0.000 0.762 59 K HN 0.322 nan 8.250 nan 0.000 0.472 60 L N 0.223 121.397 121.223 -0.082 0.000 2.611 60 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 60 L C -0.047 176.592 176.870 -0.386 0.000 1.137 60 L CA -0.119 54.595 54.840 -0.210 0.000 0.901 60 L CB -0.069 41.829 42.059 -0.269 0.000 1.098 60 L HN 0.036 nan 8.230 nan 0.000 0.456 61 Y N -0.954 119.351 120.300 0.008 0.000 2.631 61 Y HA 0.299 4.849 4.550 -0.000 0.000 0.328 61 Y C 1.233 177.155 175.900 0.037 0.000 1.118 61 Y CA -0.995 57.140 58.100 0.058 0.000 1.206 61 Y CB 1.022 39.569 38.460 0.145 0.000 1.337 61 Y HN -0.251 nan 8.280 nan 0.000 0.515 62 K N 0.289 120.818 120.400 0.215 0.000 2.211 62 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 62 K C -0.454 176.222 176.600 0.126 0.000 1.052 62 K CA 0.944 57.307 56.287 0.126 0.000 0.973 62 K CB 0.051 32.610 32.500 0.099 0.000 0.766 62 K HN 0.759 nan 8.250 nan 0.000 0.466 63 N N -1.705 117.095 118.700 0.167 0.000 3.039 63 N HA 0.182 4.922 4.740 -0.000 0.000 0.257 63 N C -0.023 175.584 175.510 0.162 0.000 1.497 63 N CA -0.875 52.253 53.050 0.130 0.000 0.861 63 N CB 0.717 39.266 38.487 0.105 0.000 1.479 63 N HN -0.332 nan 8.380 nan 0.000 0.547 64 R N -0.543 120.036 120.500 0.132 0.000 2.073 64 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 64 R C 1.398 177.790 176.300 0.153 0.000 1.134 64 R CA 1.588 57.789 56.100 0.169 0.000 0.952 64 R CB -0.649 29.721 30.300 0.117 0.000 0.850 64 R HN 0.430 nan 8.270 nan 0.000 0.433 65 V N 1.079 121.065 119.914 0.119 0.000 2.282 65 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 65 V C 2.261 178.411 176.094 0.094 0.000 1.057 65 V CA 2.140 64.503 62.300 0.105 0.000 1.032 65 V CB -0.496 31.387 31.823 0.101 0.000 0.645 65 V HN 0.432 nan 8.190 nan 0.000 0.447 66 E N -0.602 119.676 120.200 0.130 0.000 2.047 66 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 66 E C 2.111 178.693 176.600 -0.030 0.000 0.987 66 E CA 1.550 58.046 56.400 0.160 0.000 0.799 66 E CB -0.206 29.678 29.700 0.306 0.000 0.752 66 E HN 0.563 nan 8.360 nan 0.000 0.449 67 F N 2.312 122.072 119.950 -0.317 0.000 2.095 67 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 67 F C 1.647 177.198 175.800 -0.414 0.000 1.104 67 F CA 1.877 59.444 58.000 -0.722 0.000 1.232 67 F CB -0.320 38.462 39.000 -0.363 0.000 0.987 67 F HN 0.009 nan 8.300 nan 0.000 0.475 68 D N -0.338 119.785 120.400 -0.462 0.000 2.219 68 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 68 D C 2.427 178.622 176.300 -0.175 0.000 0.970 68 D CA 1.288 54.971 54.000 -0.528 0.000 0.851 68 D CB -0.330 40.284 40.800 -0.309 0.000 0.943 68 D HN 0.302 nan 8.370 nan 0.000 0.488 69 S N 0.469 116.127 115.700 -0.070 0.000 2.387 69 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 69 S C 2.110 176.712 174.600 0.004 0.000 1.026 69 S CA 0.873 59.098 58.200 0.042 0.000 0.972 69 S CB -0.028 63.214 63.200 0.070 0.000 0.814 69 S HN 0.359 nan 8.310 nan 0.000 0.477 70 A N 1.670 124.428 122.820 -0.104 0.000 1.877 70 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 70 A C 2.042 179.575 177.584 -0.085 0.000 1.186 70 A CA 1.130 53.135 52.037 -0.053 0.000 0.620 70 A CB -0.730 18.222 19.000 -0.080 0.000 0.822 70 A HN 0.466 nan 8.150 nan 0.000 0.443 71 I N -0.364 120.056 120.570 -0.249 0.000 2.163 71 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 71 I C 2.254 178.371 176.117 -0.001 0.000 1.085 71 I CA 2.027 63.193 61.300 -0.223 0.000 1.347 71 I CB -0.474 37.234 38.000 -0.486 0.000 1.044 71 I HN 0.340 nan 8.210 nan 0.000 0.408 72 D N 0.798 121.293 120.400 0.158 0.000 2.218 72 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 72 D C 2.257 178.669 176.300 0.186 0.000 0.976 72 D CA 0.969 55.138 54.000 0.283 0.000 0.853 72 D CB 0.014 41.022 40.800 0.345 0.000 0.939 72 D HN 0.238 nan 8.370 nan 0.000 0.481 73 L N -0.595 120.703 121.223 0.124 0.000 2.093 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 73 L C 2.339 179.294 176.870 0.142 0.000 1.085 73 L CA 0.541 55.452 54.840 0.118 0.000 0.755 73 L CB -0.215 41.903 42.059 0.099 0.000 0.904 73 L HN 0.063 nan 8.230 nan 0.000 0.435 74 V N 0.000 119.992 119.914 0.128 0.000 2.379 74 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 74 V C 2.371 178.608 176.094 0.237 0.000 1.044 74 V CA 1.382 63.790 62.300 0.180 0.000 1.036 74 V CB -0.350 31.503 31.823 0.049 0.000 0.664 74 V HN 0.330 nan 8.190 nan 0.000 0.453 75 L N -0.372 120.932 121.223 0.136 0.000 2.012 75 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 75 L C 2.769 179.808 176.870 0.281 0.000 1.073 75 L CA 1.516 56.452 54.840 0.160 0.000 0.748 75 L CB -0.785 41.341 42.059 0.110 0.000 0.891 75 L HN 0.319 nan 8.230 nan 0.000 0.431 76 E N 0.175 120.529 120.200 0.256 0.000 2.077 76 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 76 E C 1.998 178.693 176.600 0.157 0.000 0.989 76 E CA 1.066 57.578 56.400 0.187 0.000 0.800 76 E CB -0.200 29.577 29.700 0.128 0.000 0.746 76 E HN 0.510 nan 8.360 nan 0.000 0.452 77 E N -0.524 119.787 120.200 0.185 0.000 2.265 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 77 E C 0.565 177.172 176.600 0.012 0.000 0.996 77 E CA 0.611 57.074 56.400 0.105 0.000 0.832 77 E CB 0.055 29.848 29.700 0.155 0.000 0.756 77 E HN 0.136 nan 8.360 nan 0.000 0.491 78 F N -0.055 119.916 119.950 0.036 0.000 2.654 78 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 78 F C 0.555 176.378 175.800 0.038 0.000 1.099 78 F CA -0.099 57.917 58.000 0.026 0.000 1.270 78 F CB 0.609 39.616 39.000 0.012 0.000 1.024 78 F HN -0.225 nan 8.300 nan 0.000 0.548 79 S N 1.240 117.048 115.700 0.180 0.000 3.549 79 S HA -0.184 4.286 4.470 -0.000 0.000 0.366 79 S C 0.334 175.036 174.600 0.170 0.000 1.012 79 S CA -0.079 58.201 58.200 0.133 0.000 1.141 79 S CB -1.869 61.373 63.200 0.071 0.000 0.910 79 S HN 0.138 nan 8.310 nan 0.000 0.471 80 I N 1.894 122.607 120.570 0.238 0.000 2.648 80 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 80 I C 1.560 177.862 176.117 0.308 0.000 1.153 80 I CA 0.242 61.679 61.300 0.227 0.000 1.426 80 I CB 0.413 38.504 38.000 0.151 0.000 1.381 80 I HN 0.240 nan 8.210 nan 0.000 0.571 81 D N 4.750 125.281 120.400 0.218 0.000 2.414 81 D HA 0.161 4.801 4.640 -0.000 0.000 0.237 81 D C 0.412 176.887 176.300 0.291 0.000 0.975 81 D CA 1.001 55.129 54.000 0.213 0.000 0.917 81 D CB 0.864 41.730 40.800 0.111 0.000 1.061 81 D HN 0.187 nan 8.370 nan 0.000 0.480 82 I N 1.847 122.524 120.570 0.179 0.000 2.509 82 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 82 I C -0.221 175.900 176.117 0.007 0.000 1.020 82 I CA -0.744 60.638 61.300 0.137 0.000 1.088 82 I CB 2.113 40.163 38.000 0.083 0.000 1.267 82 I HN -0.328 nan 8.210 nan 0.000 0.430 83 V N 5.057 124.947 119.914 -0.040 0.000 2.417 83 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 83 V C -0.297 175.755 176.094 -0.070 0.000 1.024 83 V CA -0.429 61.756 62.300 -0.190 0.000 0.861 83 V CB 1.773 33.343 31.823 -0.420 0.000 0.985 83 V HN 0.808 nan 8.190 nan 0.000 0.436 84 C N 6.211 125.453 119.300 -0.097 0.000 2.298 84 C HA 0.564 5.024 4.460 -0.000 0.000 0.323 84 C C 0.135 175.132 174.990 0.013 0.000 1.284 84 C CA -0.877 58.150 59.018 0.014 0.000 1.577 84 C CB 0.456 28.064 27.740 -0.220 0.000 2.249 84 C HN 0.726 nan 8.230 nan 0.000 0.497 85 L N 3.731 125.052 121.223 0.164 0.000 2.259 85 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 85 L C 0.546 177.585 176.870 0.282 0.000 1.051 85 L CA 0.082 55.001 54.840 0.133 0.000 0.824 85 L CB 0.478 42.635 42.059 0.163 0.000 1.206 85 L HN 0.818 nan 8.230 nan 0.000 0.429 86 A N 2.718 125.661 122.820 0.205 0.000 2.786 86 A HA 0.613 4.933 4.320 -0.000 0.000 0.346 86 A C 0.947 178.644 177.584 0.189 0.000 1.265 86 A CA 0.168 52.356 52.037 0.251 0.000 0.858 86 A CB 0.357 19.412 19.000 0.092 0.000 1.118 86 A HN 0.979 nan 8.150 nan 0.000 0.482 87 G N 0.283 109.203 108.800 0.200 0.000 2.141 87 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 87 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 87 G C -0.029 174.983 174.900 0.187 0.000 0.984 87 G CA 0.095 45.288 45.100 0.155 0.000 0.660 87 G HN 1.102 nan 8.290 nan 0.000 0.525 88 F N 2.400 122.376 119.950 0.042 0.000 2.494 88 F HA 0.569 5.096 4.527 -0.000 0.000 0.369 88 F C 1.109 176.920 175.800 0.018 0.000 1.098 88 F CA -1.004 57.011 58.000 0.024 0.000 1.154 88 F CB 0.450 39.460 39.000 0.016 0.000 1.103 88 F HN 0.035 nan 8.300 nan 0.000 0.549 89 M N 6.821 126.216 119.600 -0.341 0.000 3.029 89 M HA 0.246 4.726 4.480 -0.000 0.000 0.267 89 M C -0.455 175.524 176.300 -0.535 0.000 1.270 89 M CA 0.201 55.306 55.300 -0.325 0.000 1.101 89 M CB -1.049 31.432 32.600 -0.197 0.000 1.266 89 M HN 0.286 nan 8.290 nan 0.000 0.503 90 R N 0.647 120.644 120.500 -0.840 0.000 2.686 90 R HA 0.603 4.943 4.340 -0.000 0.000 0.286 90 R C -0.739 175.392 176.300 -0.282 0.000 0.969 90 R CA -0.876 54.826 56.100 -0.662 0.000 0.898 90 R CB 1.673 31.446 30.300 -0.878 0.000 1.183 90 R HN 0.128 nan 8.270 nan 0.000 0.456 91 I N 3.261 123.745 120.570 -0.143 0.000 2.371 91 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 91 I C 0.619 176.758 176.117 0.037 0.000 1.028 91 I CA -0.014 61.273 61.300 -0.021 0.000 1.345 91 I CB 0.299 38.288 38.000 -0.017 0.000 1.407 91 I HN 0.239 nan 8.210 nan 0.000 0.501 92 L N 5.291 126.564 121.223 0.083 0.000 2.395 92 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 92 L C 0.816 177.748 176.870 0.104 0.000 1.133 92 L CA -0.514 54.363 54.840 0.061 0.000 0.812 92 L CB 0.752 42.861 42.059 0.083 0.000 1.125 92 L HN 0.775 nan 8.230 nan 0.000 0.452 93 S N 0.885 116.648 115.700 0.105 0.000 2.585 93 S HA 0.140 4.610 4.470 -0.000 0.000 0.273 93 S C 1.224 175.938 174.600 0.190 0.000 1.339 93 S CA -0.297 57.985 58.200 0.137 0.000 1.028 93 S CB 1.392 64.672 63.200 0.133 0.000 0.906 93 S HN 0.799 nan 8.310 nan 0.000 0.528 94 G N 2.048 110.933 108.800 0.142 0.000 2.491 94 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 94 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 94 G C -1.005 173.985 174.900 0.150 0.000 1.180 94 G CA 0.845 46.024 45.100 0.133 0.000 0.774 94 G HN 0.674 nan 8.290 nan 0.000 0.562 95 P HA -0.112 nan 4.420 nan 0.000 0.218 95 P C 1.485 178.887 177.300 0.170 0.000 1.148 95 P CA 0.685 63.859 63.100 0.123 0.000 0.822 95 P CB -0.093 31.674 31.700 0.111 0.000 0.784 96 F N -0.025 119.992 119.950 0.110 0.000 2.128 96 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 96 F C 2.012 177.958 175.800 0.244 0.000 1.100 96 F CA 1.239 59.349 58.000 0.183 0.000 1.260 96 F CB -0.825 38.254 39.000 0.132 0.000 1.009 96 F HN -0.328 nan 8.300 nan 0.000 0.476 97 V N 0.234 120.409 119.914 0.435 0.000 2.332 97 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 97 V C 2.343 178.540 176.094 0.173 0.000 1.055 97 V CA 2.184 64.678 62.300 0.323 0.000 1.038 97 V CB -0.838 31.140 31.823 0.258 0.000 0.651 97 V HN 0.339 nan 8.190 nan 0.000 0.450 98 Q N 0.199 120.066 119.800 0.112 0.000 2.061 98 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 98 Q C 2.322 178.294 176.000 -0.046 0.000 0.984 98 Q CA 2.203 58.025 55.803 0.032 0.000 0.846 98 Q CB -0.356 28.396 28.738 0.023 0.000 0.902 98 Q HN 0.609 nan 8.270 nan 0.000 0.421 99 K N -1.077 119.263 120.400 -0.101 0.000 2.063 99 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 99 K C 0.708 177.017 176.600 -0.484 0.000 1.048 99 K CA 1.545 57.642 56.287 -0.316 0.000 0.928 99 K CB -0.180 32.081 32.500 -0.398 0.000 0.713 99 K HN 0.289 nan 8.250 nan 0.000 0.442 100 W N 1.925 123.076 121.300 -0.248 0.000 3.325 100 W HA 0.204 4.864 4.660 -0.000 0.000 0.370 100 W C -0.002 176.479 176.519 -0.063 0.000 1.169 100 W CA -0.664 56.572 57.345 -0.182 0.000 1.874 100 W CB -0.367 28.938 29.460 -0.258 0.000 1.076 100 W HN 0.097 nan 8.180 nan 0.000 0.684 101 N N 1.046 119.781 118.700 0.058 0.000 2.359 101 N HA 0.052 4.792 4.740 -0.000 0.000 0.261 101 N C 1.360 176.859 175.510 -0.017 0.000 1.267 101 N CA 1.555 54.626 53.050 0.035 0.000 0.864 101 N CB 0.456 38.928 38.487 -0.025 0.000 1.063 101 N HN 0.390 nan 8.380 nan 0.000 0.474 102 G N 3.039 111.805 108.800 -0.056 0.000 2.162 102 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 102 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 102 G C 0.554 175.510 174.900 0.094 0.000 0.976 102 G CA 0.644 45.602 45.100 -0.237 0.000 0.655 102 G HN 0.721 nan 8.290 nan 0.000 0.533 103 K N -1.315 119.238 120.400 0.256 0.000 2.517 103 K HA 0.415 4.735 4.320 -0.000 0.000 0.210 103 K C 0.425 177.234 176.600 0.349 0.000 1.166 103 K CA -0.097 56.384 56.287 0.324 0.000 1.030 103 K CB 0.947 33.654 32.500 0.344 0.000 0.974 103 K HN 0.399 nan 8.250 nan 0.000 0.585 104 M N 2.374 122.190 119.600 0.359 0.000 2.253 104 M HA 0.409 4.889 4.480 -0.000 0.000 0.314 104 M C -1.699 174.723 176.300 0.203 0.000 1.019 104 M CA -0.754 54.689 55.300 0.238 0.000 0.932 104 M CB 1.094 33.830 32.600 0.227 0.000 1.606 104 M HN -0.075 nan 8.290 nan 0.000 0.430 105 L N 3.338 124.615 121.223 0.090 0.000 2.330 105 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 105 L C -0.723 176.106 176.870 -0.068 0.000 1.013 105 L CA -0.949 53.851 54.840 -0.066 0.000 0.816 105 L CB 2.034 44.068 42.059 -0.042 0.000 1.287 105 L HN 0.714 nan 8.230 nan 0.000 0.435 106 N N 0.972 119.443 118.700 -0.382 0.000 2.262 106 N HA 0.612 5.352 4.740 -0.000 0.000 0.295 106 N C -1.629 173.478 175.510 -0.671 0.000 1.161 106 N CA -0.563 52.267 53.050 -0.367 0.000 0.767 106 N CB 2.350 40.656 38.487 -0.301 0.000 1.499 106 N HN 0.568 nan 8.380 nan 0.000 0.476 107 I N 1.448 121.735 120.570 -0.471 0.000 2.404 107 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 107 I C -1.307 174.758 176.117 -0.086 0.000 0.992 107 I CA -0.323 60.703 61.300 -0.455 0.000 1.149 107 I CB 1.106 38.825 38.000 -0.468 0.000 1.315 107 I HN 0.753 nan 8.210 nan 0.000 0.446 108 H N 7.578 126.579 119.070 -0.115 0.000 2.600 108 H HA 0.572 5.128 4.556 -0.000 0.000 0.357 108 H C -2.500 172.808 175.328 -0.034 0.000 1.106 108 H CA -2.097 53.939 56.048 -0.020 0.000 1.193 108 H CB 2.448 32.249 29.762 0.065 0.000 1.594 108 H HN 0.328 nan 8.280 nan 0.000 0.526 109 P HA 0.104 nan 4.420 nan 0.000 0.226 109 P C -1.101 176.017 177.300 -0.303 0.000 1.758 109 P CA 0.104 62.986 63.100 -0.363 0.000 0.896 109 P CB -0.244 31.176 31.700 -0.465 0.000 1.784 110 S N -0.451 115.222 115.700 -0.045 0.000 2.636 110 S HA 0.454 4.924 4.470 -0.000 0.000 0.268 110 S C -1.020 173.667 174.600 0.146 0.000 1.159 110 S CA -0.932 57.338 58.200 0.116 0.000 0.815 110 S CB 0.745 64.118 63.200 0.287 0.000 1.130 110 S HN -0.021 nan 8.310 nan 0.000 0.471 111 L N 2.270 123.572 121.223 0.131 0.000 2.315 111 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 111 L C -0.718 176.177 176.870 0.041 0.000 1.088 111 L CA -0.854 54.031 54.840 0.074 0.000 0.899 111 L CB 0.428 42.517 42.059 0.049 0.000 1.277 111 L HN 0.513 nan 8.230 nan 0.000 0.431 112 L N 6.170 127.422 121.223 0.048 0.000 2.506 112 L HA 0.041 4.381 4.340 -0.000 0.000 0.281 112 L C -0.803 176.038 176.870 -0.049 0.000 1.228 112 L CA -0.907 53.920 54.840 -0.022 0.000 0.850 112 L CB -0.083 41.941 42.059 -0.057 0.000 1.110 112 L HN 0.377 nan 8.230 nan 0.000 0.496 113 P HA 0.000 nan 4.420 nan 0.000 0.245 113 P C 0.177 177.390 177.300 -0.146 0.000 1.212 113 P CA 0.083 63.117 63.100 -0.111 0.000 0.774 113 P CB 0.355 31.994 31.700 -0.102 0.000 0.999 114 S N 0.526 116.115 115.700 -0.184 0.000 2.576 114 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 114 S C -0.018 174.449 174.600 -0.222 0.000 1.339 114 S CA -0.185 57.775 58.200 -0.401 0.000 1.039 114 S CB -0.531 62.315 63.200 -0.591 0.000 0.902 114 S HN 0.118 nan 8.310 nan 0.000 0.516 115 F N 0.279 120.241 119.950 0.021 0.000 2.773 115 F HA -0.205 4.322 4.527 -0.000 0.000 0.251 115 F C 0.702 176.565 175.800 0.106 0.000 1.020 115 F CA 0.128 58.155 58.000 0.046 0.000 0.924 115 F CB -1.812 37.209 39.000 0.034 0.000 0.919 115 F HN 0.454 nan 8.300 nan 0.000 0.846 116 K N 0.574 121.055 120.400 0.134 0.000 2.180 116 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 116 K C 1.117 177.784 176.600 0.112 0.000 1.014 116 K CA 0.142 56.436 56.287 0.012 0.000 0.913 116 K CB 0.574 33.023 32.500 -0.084 0.000 1.008 116 K HN 0.642 nan 8.250 nan 0.000 0.490 117 G N 0.396 109.246 108.800 0.084 0.000 2.698 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 117 G C -0.361 174.661 174.900 0.203 0.000 1.345 117 G CA -0.328 44.849 45.100 0.128 0.000 0.871 117 G HN 0.739 nan 8.290 nan 0.000 0.540 118 S N -0.776 114.982 115.700 0.096 0.000 2.603 118 S HA 0.507 4.977 4.470 -0.000 0.000 0.268 118 S C 0.739 175.353 174.600 0.022 0.000 1.317 118 S CA 0.632 58.861 58.200 0.049 0.000 1.012 118 S CB 0.766 63.975 63.200 0.015 0.000 0.926 118 S HN 1.849 nan 8.310 nan 0.000 0.539 119 N N -0.365 118.326 118.700 -0.015 0.000 2.738 119 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 119 N C 0.881 176.340 175.510 -0.084 0.000 1.047 119 N CA 0.276 53.307 53.050 -0.031 0.000 0.707 119 N CB -1.401 37.079 38.487 -0.013 0.000 0.937 119 N HN 0.805 nan 8.380 nan 0.000 0.545 120 A N 0.313 123.033 122.820 -0.166 0.000 1.908 120 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 120 A C 1.797 179.157 177.584 -0.373 0.000 1.181 120 A CA 1.423 53.323 52.037 -0.229 0.000 0.627 120 A CB -0.438 18.374 19.000 -0.314 0.000 0.818 120 A HN 0.583 nan 8.150 nan 0.000 0.445 121 H N -0.256 118.704 119.070 -0.183 0.000 2.352 121 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 121 H C 2.048 177.244 175.328 -0.220 0.000 1.097 121 H CA 1.846 57.779 56.048 -0.192 0.000 1.311 121 H CB -0.378 29.309 29.762 -0.125 0.000 1.377 121 H HN 0.687 nan 8.280 nan 0.000 0.504 122 E N 0.777 120.947 120.200 -0.050 0.000 2.077 122 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 122 E C 2.401 178.899 176.600 -0.170 0.000 0.989 122 E CA 0.731 57.082 56.400 -0.081 0.000 0.800 122 E CB 0.001 29.675 29.700 -0.044 0.000 0.746 122 E HN 0.533 nan 8.360 nan 0.000 0.452 123 Q N 0.187 119.833 119.800 -0.257 0.000 2.061 123 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 123 Q C 2.320 177.904 176.000 -0.695 0.000 0.984 123 Q CA 1.351 56.941 55.803 -0.354 0.000 0.846 123 Q CB -0.228 28.335 28.738 -0.290 0.000 0.902 123 Q HN 0.254 nan 8.270 nan 0.000 0.421 124 A N 1.003 123.173 122.820 -1.083 0.000 1.883 124 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 124 A C 2.080 179.479 177.584 -0.308 0.000 1.186 124 A CA 1.309 52.777 52.037 -0.948 0.000 0.624 124 A CB -0.728 17.908 19.000 -0.608 0.000 0.822 124 A HN 0.295 nan 8.150 nan 0.000 0.444 125 L N -0.878 120.220 121.223 -0.209 0.000 2.156 125 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 125 L C 2.590 179.421 176.870 -0.066 0.000 1.095 125 L CA 0.905 55.688 54.840 -0.095 0.000 0.770 125 L CB -0.414 41.602 42.059 -0.071 0.000 0.914 125 L HN 0.304 nan 8.230 nan 0.000 0.439 126 E N -0.186 119.965 120.200 -0.083 0.000 2.046 126 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 126 E C 2.248 178.848 176.600 -0.000 0.000 0.982 126 E CA 1.586 57.966 56.400 -0.034 0.000 0.800 126 E CB -0.339 29.344 29.700 -0.029 0.000 0.756 126 E HN 0.377 nan 8.360 nan 0.000 0.449 127 T N -0.650 113.912 114.554 0.015 0.000 2.746 127 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 127 T C 1.264 176.011 174.700 0.078 0.000 1.039 127 T CA 1.660 63.821 62.100 0.101 0.000 1.142 127 T CB -0.290 68.746 68.868 0.279 0.000 0.866 127 T HN 0.441 nan 8.240 nan 0.000 0.444 128 G N 1.317 110.147 108.800 0.050 0.000 2.167 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.194 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.194 128 G C 0.168 175.106 174.900 0.063 0.000 1.027 128 G CA -0.114 45.011 45.100 0.042 0.000 0.717 128 G HN 0.899 nan 8.290 nan 0.000 0.501 129 V N -1.668 118.305 119.914 0.098 0.000 3.003 129 V HA 0.801 4.921 4.120 -0.000 0.000 0.305 129 V C 1.418 177.555 176.094 0.070 0.000 1.078 129 V CA 0.922 63.289 62.300 0.112 0.000 1.083 129 V CB 1.299 33.244 31.823 0.202 0.000 1.039 129 V HN 1.004 nan 8.190 nan 0.000 0.481 130 T N -0.851 113.739 114.554 0.059 0.000 3.040 130 T HA 0.332 4.682 4.350 -0.000 0.000 0.250 130 T C 0.257 174.985 174.700 0.046 0.000 1.058 130 T CA 0.084 62.209 62.100 0.042 0.000 0.988 130 T CB 0.073 68.960 68.868 0.030 0.000 0.993 130 T HN 0.621 nan 8.240 nan 0.000 0.519 131 V N 1.140 121.092 119.914 0.063 0.000 2.577 131 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 131 V C -0.057 176.093 176.094 0.095 0.000 1.042 131 V CA -0.602 61.735 62.300 0.063 0.000 0.872 131 V CB 1.640 33.492 31.823 0.048 0.000 0.998 131 V HN 0.441 nan 8.190 nan 0.000 0.423 132 T N 2.544 117.152 114.554 0.089 0.000 2.572 132 T HA 0.974 5.324 4.350 -0.000 0.000 0.244 132 T C 0.018 174.768 174.700 0.083 0.000 0.860 132 T CA 0.253 62.424 62.100 0.118 0.000 1.125 132 T CB 1.764 70.701 68.868 0.116 0.000 1.491 132 T HN 1.379 nan 8.240 nan 0.000 0.532 133 G N -0.585 108.261 108.800 0.077 0.000 2.351 133 G HA2 0.407 4.367 3.960 -0.000 0.000 0.279 133 G HA3 0.407 4.367 3.960 -0.000 0.000 0.279 133 G C -0.953 173.970 174.900 0.038 0.000 1.297 133 G CA 0.021 45.153 45.100 0.053 0.000 0.886 133 G HN 1.538 nan 8.290 nan 0.000 0.493 134 C N -1.881 117.435 119.300 0.028 0.000 3.080 134 C HA 1.001 5.461 4.460 -0.000 0.000 0.307 134 C C -0.170 174.835 174.990 0.025 0.000 1.311 134 C CA -0.563 58.462 59.018 0.012 0.000 1.533 134 C CB 1.209 28.940 27.740 -0.015 0.000 1.970 134 C HN 1.140 nan 8.230 nan 0.000 0.467 135 T N 0.875 115.448 114.554 0.032 0.000 2.952 135 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 135 T C -1.030 173.642 174.700 -0.047 0.000 1.064 135 T CA -0.422 61.702 62.100 0.040 0.000 1.008 135 T CB 1.654 70.601 68.868 0.132 0.000 1.078 135 T HN 1.222 nan 8.240 nan 0.000 0.459 136 V N 4.649 124.486 119.914 -0.129 0.000 2.555 136 V HA 0.890 5.010 4.120 -0.000 0.000 0.302 136 V C -1.292 174.666 176.094 -0.227 0.000 1.038 136 V CA -0.276 61.810 62.300 -0.358 0.000 0.887 136 V CB 1.149 32.693 31.823 -0.465 0.000 0.991 136 V HN 1.149 nan 8.190 nan 0.000 0.434 137 H N 3.448 122.369 119.070 -0.249 0.000 2.981 137 H HA 0.614 5.170 4.556 -0.000 0.000 0.327 137 H C -1.621 173.591 175.328 -0.193 0.000 1.342 137 H CA -1.067 54.865 56.048 -0.194 0.000 1.123 137 H CB 0.660 30.391 29.762 -0.051 0.000 1.851 137 H HN 0.433 nan 8.280 nan 0.000 0.531 138 F N 0.867 120.939 119.950 0.204 0.000 2.443 138 F HA 0.363 4.890 4.527 -0.000 0.000 0.353 138 F C 0.316 176.294 175.800 0.298 0.000 1.101 138 F CA -0.504 57.593 58.000 0.163 0.000 1.226 138 F CB 1.059 40.126 39.000 0.113 0.000 1.140 138 F HN 0.330 nan 8.300 nan 0.000 0.557 139 V N 3.714 123.872 119.914 0.406 0.000 2.488 139 V HA 0.549 4.669 4.120 -0.000 0.000 0.277 139 V C 0.354 176.603 176.094 0.257 0.000 1.046 139 V CA -0.481 62.020 62.300 0.334 0.000 0.986 139 V CB 0.442 32.426 31.823 0.269 0.000 0.989 139 V HN 0.886 nan 8.190 nan 0.000 0.475 140 A N 3.548 126.481 122.820 0.189 0.000 2.386 140 A HA 0.627 4.947 4.320 -0.000 0.000 0.308 140 A C 1.005 178.648 177.584 0.099 0.000 1.128 140 A CA -0.543 51.568 52.037 0.123 0.000 0.789 140 A CB 0.947 19.997 19.000 0.083 0.000 1.325 140 A HN 0.732 nan 8.150 nan 0.000 0.437 141 E N 0.763 121.010 120.200 0.079 0.000 2.149 141 E HA -0.227 4.123 4.350 -0.000 0.000 0.215 141 E C -0.009 176.625 176.600 0.056 0.000 1.055 141 E CA 2.075 58.516 56.400 0.069 0.000 0.870 141 E CB -0.175 29.554 29.700 0.048 0.000 0.764 141 E HN 0.820 nan 8.360 nan 0.000 0.463 142 D N -0.992 119.430 120.400 0.035 0.000 2.278 142 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 142 D C 0.808 177.109 176.300 0.001 0.000 1.052 142 D CA -0.469 53.541 54.000 0.017 0.000 0.834 142 D CB 1.839 42.641 40.800 0.004 0.000 1.194 142 D HN -0.244 nan 8.370 nan 0.000 0.481 143 V N 1.650 121.560 119.914 -0.006 0.000 3.467 143 V HA -0.154 3.966 4.120 -0.000 0.000 0.275 143 V C 0.506 176.536 176.094 -0.107 0.000 1.230 143 V CA 1.313 63.588 62.300 -0.041 0.000 1.196 143 V CB -1.048 30.752 31.823 -0.038 0.000 0.884 143 V HN 0.518 nan 8.190 nan 0.000 0.548 144 D N 0.087 120.439 120.400 -0.081 0.000 2.454 144 D HA 0.303 4.943 4.640 -0.000 0.000 0.214 144 D C 1.852 178.099 176.300 -0.088 0.000 1.088 144 D CA 0.852 54.795 54.000 -0.095 0.000 0.855 144 D CB 0.331 41.093 40.800 -0.064 0.000 1.025 144 D HN 0.419 nan 8.370 nan 0.000 0.502 145 A N 0.414 123.198 122.820 -0.060 0.000 2.430 145 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 145 A C 1.357 178.927 177.584 -0.025 0.000 1.254 145 A CA -0.037 51.979 52.037 -0.035 0.000 0.914 145 A CB -0.170 18.824 19.000 -0.010 0.000 0.998 145 A HN 0.123 nan 8.150 nan 0.000 0.515 146 G N 0.766 109.521 108.800 -0.076 0.000 2.192 146 G HA2 0.269 4.229 3.960 -0.000 0.000 0.258 146 G HA3 0.269 4.229 3.960 -0.000 0.000 0.258 146 G C -0.004 174.913 174.900 0.029 0.000 1.185 146 G CA -0.103 44.980 45.100 -0.028 0.000 0.976 146 G HN 0.299 nan 8.290 nan 0.000 0.446 147 Q N 1.561 121.476 119.800 0.192 0.000 2.255 147 Q HA 0.083 4.423 4.340 -0.000 0.000 0.280 147 Q C 0.821 176.994 176.000 0.287 0.000 1.068 147 Q CA 0.334 56.281 55.803 0.239 0.000 0.911 147 Q CB 1.098 30.017 28.738 0.302 0.000 1.157 147 Q HN 0.513 nan 8.270 nan 0.000 0.380 148 I N 4.259 124.938 120.570 0.181 0.000 2.471 148 I HA -0.047 4.123 4.170 -0.000 0.000 0.286 148 I C 1.383 177.599 176.117 0.164 0.000 1.079 148 I CA 0.103 61.499 61.300 0.160 0.000 1.398 148 I CB 0.569 38.630 38.000 0.101 0.000 1.403 148 I HN 0.589 nan 8.210 nan 0.000 0.530 149 I N 5.934 126.550 120.570 0.076 0.000 3.039 149 I HA 0.111 4.281 4.170 -0.000 0.000 0.270 149 I C -0.098 176.098 176.117 0.132 0.000 1.150 149 I CA 0.667 62.000 61.300 0.055 0.000 1.448 149 I CB 0.310 38.199 38.000 -0.186 0.000 1.197 149 I HN 0.343 nan 8.210 nan 0.000 0.450 150 L N -0.030 121.233 121.223 0.066 0.000 2.518 150 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 150 L C -1.404 175.495 176.870 0.049 0.000 0.980 150 L CA -0.351 54.541 54.840 0.088 0.000 0.837 150 L CB 2.155 44.257 42.059 0.071 0.000 1.410 150 L HN 0.062 nan 8.230 nan 0.000 0.410 151 Q N 1.204 121.037 119.800 0.055 0.000 2.418 151 Q HA 0.587 4.927 4.340 -0.000 0.000 0.282 151 Q C -1.667 174.355 176.000 0.037 0.000 1.044 151 Q CA -0.786 55.041 55.803 0.040 0.000 0.813 151 Q CB 3.392 32.156 28.738 0.043 0.000 1.428 151 Q HN 0.533 nan 8.270 nan 0.000 0.402 152 E N 0.806 121.024 120.200 0.030 0.000 2.263 152 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 152 E C -1.544 175.073 176.600 0.028 0.000 0.884 152 E CA -0.511 55.906 56.400 0.028 0.000 0.766 152 E CB 1.607 31.322 29.700 0.025 0.000 1.196 152 E HN 0.701 nan 8.360 nan 0.000 0.416 153 A N 3.103 125.940 122.820 0.028 0.000 2.388 153 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 153 A C -0.631 176.970 177.584 0.028 0.000 1.095 153 A CA -0.342 51.714 52.037 0.031 0.000 0.791 153 A CB 0.864 19.880 19.000 0.027 0.000 1.029 153 A HN 0.362 nan 8.150 nan 0.000 0.489 154 V N 4.825 124.760 119.914 0.034 0.000 2.638 154 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 154 V C -2.305 173.809 176.094 0.033 0.000 1.052 154 V CA -1.417 60.901 62.300 0.029 0.000 0.885 154 V CB 2.171 34.012 31.823 0.030 0.000 0.999 154 V HN 0.896 nan 8.190 nan 0.000 0.424 155 P HA 0.256 nan 4.420 nan 0.000 0.274 155 P C -0.915 176.397 177.300 0.021 0.000 1.231 155 P CA -0.097 63.017 63.100 0.023 0.000 0.790 155 P CB 1.570 33.279 31.700 0.015 0.000 0.951 156 V N 3.643 123.571 119.914 0.023 0.000 2.370 156 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 156 V C 0.713 176.812 176.094 0.008 0.000 1.023 156 V CA -0.569 61.740 62.300 0.016 0.000 0.857 156 V CB 1.062 32.898 31.823 0.022 0.000 0.985 156 V HN 0.462 nan 8.190 nan 0.000 0.443 157 K N 3.580 123.980 120.400 -0.000 0.000 2.144 157 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 157 K C 0.964 177.562 176.600 -0.003 0.000 1.005 157 K CA -0.632 55.654 56.287 -0.002 0.000 0.932 157 K CB 1.408 33.904 32.500 -0.006 0.000 1.021 157 K HN 0.444 nan 8.250 nan 0.000 0.462 158 R N 0.915 121.414 120.500 -0.001 0.000 2.159 158 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 158 R C 1.950 178.246 176.300 -0.006 0.000 1.131 158 R CA 1.634 57.733 56.100 -0.002 0.000 0.982 158 R CB -0.248 30.052 30.300 -0.000 0.000 0.868 158 R HN 0.885 nan 8.270 nan 0.000 0.453 159 G N 0.465 109.260 108.800 -0.008 0.000 2.551 159 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 159 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 159 G C 0.069 174.959 174.900 -0.017 0.000 1.137 159 G CA -0.236 44.857 45.100 -0.011 0.000 0.798 159 G HN 0.171 nan 8.290 nan 0.000 0.536 160 D N 1.345 121.734 120.400 -0.019 0.000 2.749 160 D HA 0.089 4.729 4.640 -0.000 0.000 0.222 160 D C 1.084 177.365 176.300 -0.033 0.000 1.131 160 D CA 1.010 54.993 54.000 -0.029 0.000 0.845 160 D CB 0.809 41.592 40.800 -0.029 0.000 1.196 160 D HN 0.366 nan 8.370 nan 0.000 0.503 161 T N -2.282 112.246 114.554 -0.042 0.000 2.927 161 T HA 0.392 4.742 4.350 -0.000 0.000 0.286 161 T C 1.380 176.042 174.700 -0.064 0.000 1.040 161 T CA -0.925 61.148 62.100 -0.044 0.000 1.010 161 T CB 0.880 69.724 68.868 -0.040 0.000 1.177 161 T HN 0.014 nan 8.240 nan 0.000 0.546 162 V N 1.122 120.998 119.914 -0.063 0.000 2.332 162 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 162 V C 3.104 179.113 176.094 -0.143 0.000 1.055 162 V CA 2.443 64.691 62.300 -0.087 0.000 1.038 162 V CB -1.691 30.099 31.823 -0.056 0.000 0.651 162 V HN 1.058 nan 8.190 nan 0.000 0.450 163 A N 1.062 123.820 122.820 -0.102 0.000 1.851 163 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 163 A C 2.564 180.075 177.584 -0.121 0.000 1.195 163 A CA 3.080 55.054 52.037 -0.104 0.000 0.622 163 A CB -1.298 17.663 19.000 -0.065 0.000 0.831 163 A HN 0.637 nan 8.150 nan 0.000 0.444 164 T N -1.642 112.855 114.554 -0.094 0.000 2.708 164 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 164 T C 1.798 176.432 174.700 -0.110 0.000 1.037 164 T CA 1.621 63.670 62.100 -0.084 0.000 1.146 164 T CB -0.624 68.211 68.868 -0.056 0.000 0.865 164 T HN 0.246 nan 8.240 nan 0.000 0.435 165 L N 1.594 122.738 121.223 -0.131 0.000 1.994 165 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 165 L C 2.822 179.529 176.870 -0.273 0.000 1.071 165 L CA 2.208 56.965 54.840 -0.138 0.000 0.745 165 L CB -1.338 40.663 42.059 -0.096 0.000 0.892 165 L HN 0.403 nan 8.230 nan 0.000 0.431 166 S N -0.983 114.400 115.700 -0.528 0.000 2.374 166 S HA -0.286 4.184 4.470 -0.000 0.000 0.227 166 S C 2.018 176.423 174.600 -0.325 0.000 1.037 166 S CA 1.726 59.436 58.200 -0.817 0.000 1.024 166 S CB -0.365 62.455 63.200 -0.634 0.000 0.861 166 S HN 0.608 nan 8.310 nan 0.000 0.456 167 E N 0.935 121.015 120.200 -0.201 0.000 2.047 167 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 167 E C 2.254 178.799 176.600 -0.092 0.000 0.987 167 E CA 1.119 57.453 56.400 -0.110 0.000 0.799 167 E CB -0.286 29.370 29.700 -0.075 0.000 0.752 167 E HN 0.500 nan 8.360 nan 0.000 0.449 168 R N -0.422 120.027 120.500 -0.085 0.000 2.096 168 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 168 R C 2.062 178.331 176.300 -0.052 0.000 1.127 168 R CA 1.377 57.444 56.100 -0.055 0.000 0.968 168 R CB -0.155 30.122 30.300 -0.038 0.000 0.861 168 R HN 0.119 nan 8.270 nan 0.000 0.440 169 V N 1.112 121.001 119.914 -0.041 0.000 2.427 169 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 169 V C 2.132 178.186 176.094 -0.066 0.000 1.051 169 V CA 1.652 63.957 62.300 0.009 0.000 1.048 169 V CB -0.360 31.578 31.823 0.192 0.000 0.666 169 V HN 0.334 nan 8.190 nan 0.000 0.456 170 K N -0.486 119.839 120.400 -0.125 0.000 2.147 170 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 170 K C 2.054 178.303 176.600 -0.586 0.000 1.049 170 K CA 1.064 57.168 56.287 -0.304 0.000 0.936 170 K CB -0.267 32.104 32.500 -0.215 0.000 0.722 170 K HN 0.220 nan 8.250 nan 0.000 0.446 171 L N 0.756 121.801 121.223 -0.297 0.000 2.079 171 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 171 L C 2.276 179.067 176.870 -0.131 0.000 1.081 171 L CA 1.709 56.439 54.840 -0.184 0.000 0.752 171 L CB -0.908 41.117 42.059 -0.056 0.000 0.896 171 L HN 0.127 nan 8.230 nan 0.000 0.433 172 A N -1.187 121.571 122.820 -0.102 0.000 1.897 172 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 172 A C 2.173 179.737 177.584 -0.034 0.000 1.181 172 A CA 1.302 53.315 52.037 -0.040 0.000 0.620 172 A CB -0.427 18.562 19.000 -0.019 0.000 0.821 172 A HN 0.488 nan 8.150 nan 0.000 0.443 173 E N -0.558 119.586 120.200 -0.093 0.000 2.085 173 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 173 E C 1.702 178.375 176.600 0.121 0.000 0.994 173 E CA 1.625 58.013 56.400 -0.020 0.000 0.801 173 E CB -0.405 29.267 29.700 -0.048 0.000 0.743 173 E HN 0.869 nan 8.360 nan 0.000 0.453 174 H N 0.059 119.181 119.070 0.086 0.000 2.491 174 H HA -0.019 4.537 4.556 -0.000 0.000 0.290 174 H C 1.875 177.247 175.328 0.073 0.000 1.050 174 H CA 0.596 56.691 56.048 0.079 0.000 1.309 174 H CB 0.206 29.996 29.762 0.047 0.000 1.392 174 H HN 0.024 nan 8.280 nan 0.000 0.554 175 K N 0.781 121.274 120.400 0.155 0.000 2.029 175 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 175 K C 2.219 178.885 176.600 0.110 0.000 1.042 175 K CA 1.231 57.584 56.287 0.109 0.000 0.949 175 K CB 0.100 32.643 32.500 0.071 0.000 0.740 175 K HN 0.309 nan 8.250 nan 0.000 0.442 176 I N -1.846 118.783 120.570 0.099 0.000 2.617 176 I HA -0.080 4.090 4.170 -0.000 0.000 0.256 176 I C 1.973 178.171 176.117 0.135 0.000 1.167 176 I CA 0.886 62.239 61.300 0.088 0.000 1.469 176 I CB -0.200 37.823 38.000 0.039 0.000 1.098 176 I HN -0.077 nan 8.210 nan 0.000 0.436 177 F N 2.930 122.889 119.950 0.014 0.000 2.113 177 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 177 F C -0.411 175.379 175.800 -0.017 0.000 1.103 177 F CA 0.699 58.693 58.000 -0.010 0.000 1.248 177 F CB -1.859 37.146 39.000 0.008 0.000 0.999 177 F HN 0.055 nan 8.300 nan 0.000 0.475 178 P HA -0.159 nan 4.420 nan 0.000 0.215 178 P C 1.595 178.941 177.300 0.077 0.000 1.157 178 P CA 2.493 65.639 63.100 0.077 0.000 0.868 178 P CB -0.267 31.465 31.700 0.053 0.000 0.788 179 A N -0.129 122.745 122.820 0.090 0.000 1.902 179 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 179 A C 2.313 179.925 177.584 0.047 0.000 1.181 179 A CA 2.084 54.161 52.037 0.066 0.000 0.623 179 A CB -1.612 17.434 19.000 0.076 0.000 0.818 179 A HN 0.190 nan 8.150 nan 0.000 0.443 180 A N -0.555 122.302 122.820 0.061 0.000 1.898 180 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 180 A C 2.115 179.699 177.584 0.000 0.000 1.181 180 A CA 1.663 53.699 52.037 -0.001 0.000 0.620 180 A CB -0.589 18.392 19.000 -0.031 0.000 0.819 180 A HN 0.661 nan 8.150 nan 0.000 0.442 181 L N -0.445 120.826 121.223 0.080 0.000 2.017 181 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 181 L C 2.454 179.325 176.870 0.001 0.000 1.073 181 L CA 2.762 57.627 54.840 0.040 0.000 0.745 181 L CB -0.859 41.201 42.059 0.002 0.000 0.894 181 L HN 0.449 nan 8.230 nan 0.000 0.432 182 Q N -0.366 119.434 119.800 0.001 0.000 2.061 182 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 182 Q C 2.211 178.195 176.000 -0.026 0.000 0.984 182 Q CA 2.226 58.025 55.803 -0.006 0.000 0.846 182 Q CB -0.597 28.143 28.738 0.005 0.000 0.902 182 Q HN 0.613 nan 8.270 nan 0.000 0.421 183 L N -0.966 120.226 121.223 -0.051 0.000 2.013 183 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 183 L C 2.265 179.061 176.870 -0.123 0.000 1.073 183 L CA 1.338 56.103 54.840 -0.124 0.000 0.753 183 L CB -0.513 41.412 42.059 -0.224 0.000 0.890 183 L HN 0.151 nan 8.230 nan 0.000 0.432 184 V N -0.552 119.313 119.914 -0.081 0.000 2.323 184 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 184 V C 2.668 178.771 176.094 0.013 0.000 1.041 184 V CA 1.551 63.843 62.300 -0.012 0.000 1.025 184 V CB -0.816 31.025 31.823 0.029 0.000 0.656 184 V HN 0.464 nan 8.190 nan 0.000 0.451 185 A N 1.015 123.840 122.820 0.008 0.000 1.908 185 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 185 A C 2.434 180.022 177.584 0.006 0.000 1.181 185 A CA 2.395 54.440 52.037 0.014 0.000 0.627 185 A CB -0.779 18.225 19.000 0.006 0.000 0.818 185 A HN 0.698 nan 8.150 nan 0.000 0.445 186 S N -1.883 113.813 115.700 -0.006 0.000 2.607 186 S HA 0.345 4.815 4.470 -0.000 0.000 0.224 186 S C 1.462 176.057 174.600 -0.009 0.000 0.969 186 S CA 1.113 59.310 58.200 -0.005 0.000 0.927 186 S CB -0.406 62.791 63.200 -0.006 0.000 0.772 186 S HN 1.993 nan 8.310 nan 0.000 0.533 187 G N 0.418 109.209 108.800 -0.014 0.000 2.179 187 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 187 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 187 G C 0.783 175.660 174.900 -0.039 0.000 0.977 187 G CA 0.607 45.697 45.100 -0.017 0.000 0.641 187 G HN 0.530 nan 8.290 nan 0.000 0.533 188 T N -0.569 113.944 114.554 -0.069 0.000 2.788 188 T HA 0.185 4.535 4.350 -0.000 0.000 0.268 188 T C 1.156 175.719 174.700 -0.229 0.000 1.044 188 T CA 1.498 63.539 62.100 -0.098 0.000 1.139 188 T CB 0.222 69.024 68.868 -0.111 0.000 0.867 188 T HN 0.393 nan 8.240 nan 0.000 0.454 189 V N 1.392 121.124 119.914 -0.303 0.000 2.555 189 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 189 V C -0.538 175.516 176.094 -0.068 0.000 1.038 189 V CA -0.737 61.342 62.300 -0.369 0.000 0.887 189 V CB 1.896 33.390 31.823 -0.549 0.000 0.991 189 V HN 0.312 nan 8.190 nan 0.000 0.434 190 Q N 2.790 122.570 119.800 -0.034 0.000 2.565 190 Q HA 0.574 4.914 4.340 -0.000 0.000 0.294 190 Q C -1.598 174.315 176.000 -0.145 0.000 1.005 190 Q CA -0.892 54.881 55.803 -0.049 0.000 0.771 190 Q CB 2.971 31.675 28.738 -0.057 0.000 1.486 190 Q HN 0.519 nan 8.270 nan 0.000 0.422 191 L N 1.694 122.723 121.223 -0.324 0.000 2.257 191 L HA 0.471 4.811 4.340 -0.000 0.000 0.290 191 L C 0.636 177.409 176.870 -0.161 0.000 1.044 191 L CA -0.323 54.319 54.840 -0.329 0.000 0.810 191 L CB 0.786 42.539 42.059 -0.509 0.000 1.193 191 L HN 0.813 nan 8.230 nan 0.000 0.425 192 G N 2.155 110.905 108.800 -0.083 0.000 2.647 192 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.271 192 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.271 192 G C 0.681 175.548 174.900 -0.055 0.000 1.300 192 G CA -0.305 44.767 45.100 -0.047 0.000 0.997 192 G HN 0.673 nan 8.290 nan 0.000 0.533 193 E N 0.370 120.548 120.200 -0.037 0.000 2.274 193 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 193 E C 2.026 178.608 176.600 -0.031 0.000 0.996 193 E CA 0.873 57.250 56.400 -0.037 0.000 0.840 193 E CB -0.097 29.586 29.700 -0.027 0.000 0.772 193 E HN 0.634 nan 8.360 nan 0.000 0.491 194 N N -0.075 118.611 118.700 -0.022 0.000 2.461 194 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 194 N C 1.282 176.780 175.510 -0.019 0.000 1.134 194 N CA 0.948 53.989 53.050 -0.015 0.000 0.878 194 N CB 0.189 38.673 38.487 -0.004 0.000 0.972 194 N HN 0.128 nan 8.380 nan 0.000 0.456 195 G N -0.876 107.903 108.800 -0.034 0.000 2.176 195 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 195 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 195 G C -0.070 174.813 174.900 -0.029 0.000 0.979 195 G CA 0.398 45.471 45.100 -0.044 0.000 0.641 195 G HN 0.476 nan 8.290 nan 0.000 0.530 196 K N 0.276 120.672 120.400 -0.006 0.000 2.098 196 K HA 0.712 5.032 4.320 -0.000 0.000 0.261 196 K C 0.928 177.555 176.600 0.046 0.000 0.987 196 K CA -0.890 55.415 56.287 0.030 0.000 0.916 196 K CB 1.142 33.667 32.500 0.041 0.000 1.039 196 K HN 0.319 nan 8.250 nan 0.000 0.455 197 I N 0.763 121.401 120.570 0.113 0.000 3.045 197 I HA -0.097 4.073 4.170 -0.000 0.000 0.288 197 I C -0.642 175.585 176.117 0.183 0.000 1.238 197 I CA 0.386 61.791 61.300 0.175 0.000 1.396 197 I CB 0.382 38.560 38.000 0.297 0.000 1.355 197 I HN 0.534 nan 8.210 nan 0.000 0.601 198 C N 6.825 126.228 119.300 0.172 0.000 2.701 198 C HA 0.562 5.022 4.460 -0.000 0.000 0.336 198 C C -1.347 173.752 174.990 0.181 0.000 1.123 198 C CA -0.530 58.600 59.018 0.187 0.000 1.326 198 C CB 0.430 28.215 27.740 0.075 0.000 1.833 198 C HN 0.810 nan 8.230 nan 0.000 0.473 199 W N 4.234 125.563 121.300 0.047 0.000 2.689 199 W HA 0.625 5.285 4.660 -0.000 0.000 0.340 199 W C 0.216 176.756 176.519 0.034 0.000 1.060 199 W CA -0.523 56.851 57.345 0.047 0.000 1.218 199 W CB 0.857 30.343 29.460 0.043 0.000 1.410 199 W HN 0.591 nan 8.180 nan 0.000 0.528 200 V N 0.000 120.062 119.914 0.246 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.392 62.300 0.154 0.000 1.235 200 V CB 0.000 31.897 31.823 0.124 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556