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 1zng_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.053 0.000 1.382 1 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1 E CB 0.000 29.774 29.700 0.123 0.000 0.812 2 E N 0.176 120.397 120.200 0.036 0.000 2.312 2 E HA 0.839 5.188 4.350 -0.001 0.000 0.267 2 E C -1.050 175.544 176.600 -0.010 0.000 0.894 2 E CA -1.089 55.287 56.400 -0.041 0.000 0.773 2 E CB 2.252 31.980 29.700 0.047 0.000 1.241 2 E HN 0.699 nan 8.360 nan 0.000 0.432 3 A N 1.098 123.872 122.820 -0.078 0.000 2.593 3 A HA 0.711 5.031 4.320 -0.001 0.000 0.290 3 A C -1.255 176.349 177.584 0.033 0.000 1.126 3 A CA -0.626 51.445 52.037 0.057 0.000 0.695 3 A CB 2.070 21.213 19.000 0.239 0.000 1.290 3 A HN 0.379 nan 8.150 nan 0.000 0.414 4 S N -0.767 114.953 115.700 0.032 0.000 2.536 4 S HA 0.508 4.978 4.470 -0.001 0.000 0.298 4 S C 1.173 175.538 174.600 -0.392 0.000 1.083 4 S CA 0.314 58.447 58.200 -0.112 0.000 0.995 4 S CB 1.499 64.667 63.200 -0.053 0.000 1.058 4 S HN 1.841 nan 8.310 nan 0.000 0.488 5 S N 2.086 117.312 115.700 -0.790 0.000 2.442 5 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 5 S C 1.559 175.846 174.600 -0.523 0.000 1.007 5 S CA 1.571 58.913 58.200 -1.431 0.000 0.965 5 S CB -1.144 61.492 63.200 -0.940 0.000 0.773 5 S HN 0.961 nan 8.310 nan 0.000 0.504 6 T N -1.491 112.907 114.554 -0.260 0.000 3.100 6 T HA 0.364 4.714 4.350 -0.001 0.000 0.253 6 T C 0.957 175.634 174.700 -0.039 0.000 1.118 6 T CA 0.140 62.175 62.100 -0.110 0.000 1.058 6 T CB -0.359 68.464 68.868 -0.075 0.000 0.953 6 T HN 0.449 nan 8.240 nan 0.000 0.515 7 G N 0.813 109.602 108.800 -0.018 0.000 2.507 7 G HA2 0.407 4.367 3.960 -0.001 0.000 0.271 7 G HA3 0.407 4.367 3.960 -0.001 0.000 0.271 7 G C 0.645 175.609 174.900 0.106 0.000 1.189 7 G CA -0.836 44.295 45.100 0.052 0.000 0.859 7 G HN 0.123 nan 8.290 nan 0.000 0.542 8 R N 0.004 120.557 120.500 0.088 0.000 2.120 8 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 8 R C 2.088 178.460 176.300 0.120 0.000 1.123 8 R CA 1.887 58.042 56.100 0.090 0.000 0.975 8 R CB -0.415 29.922 30.300 0.061 0.000 0.866 8 R HN 0.819 nan 8.270 nan 0.000 0.446 9 N N -1.133 117.651 118.700 0.140 0.000 2.313 9 N HA -0.039 4.700 4.740 -0.001 0.000 0.207 9 N C -0.475 175.174 175.510 0.232 0.000 1.141 9 N CA -0.493 52.646 53.050 0.148 0.000 0.830 9 N CB -0.048 38.514 38.487 0.124 0.000 1.008 9 N HN -0.024 nan 8.380 nan 0.000 0.481 10 F N 2.470 122.484 119.950 0.107 0.000 2.529 10 F HA 0.143 4.670 4.527 -0.001 0.000 0.365 10 F C 0.093 175.979 175.800 0.142 0.000 1.102 10 F CA -0.722 57.376 58.000 0.163 0.000 1.271 10 F CB 0.487 39.568 39.000 0.135 0.000 1.120 10 F HN 0.088 nan 8.300 nan 0.000 0.579 11 N N 5.760 124.176 118.700 -0.474 0.000 2.696 11 N HA 0.184 4.924 4.740 -0.001 0.000 0.246 11 N C 0.586 175.592 175.510 -0.840 0.000 1.057 11 N CA -0.418 52.317 53.050 -0.526 0.000 0.867 11 N CB 1.148 39.383 38.487 -0.420 0.000 1.141 11 N HN 0.667 nan 8.380 nan 0.000 0.517 12 V N 3.476 122.909 119.914 -0.801 0.000 2.568 12 V HA -0.206 3.913 4.120 -0.001 0.000 0.253 12 V C 1.743 177.690 176.094 -0.246 0.000 1.072 12 V CA 1.971 63.967 62.300 -0.508 0.000 1.084 12 V CB -0.284 31.538 31.823 -0.002 0.000 0.676 12 V HN 0.691 nan 8.190 nan 0.000 0.469 13 E N -0.498 119.558 120.200 -0.241 0.000 2.204 13 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 13 E C 2.072 178.557 176.600 -0.192 0.000 0.990 13 E CA 1.149 57.441 56.400 -0.181 0.000 0.821 13 E CB -0.132 29.465 29.700 -0.172 0.000 0.750 13 E HN 0.596 nan 8.360 nan 0.000 0.477 14 K N 0.722 120.928 120.400 -0.323 0.000 2.504 14 K HA -0.045 4.275 4.320 -0.001 0.000 0.195 14 K C 1.904 178.511 176.600 0.011 0.000 1.036 14 K CA 0.575 56.656 56.287 -0.343 0.000 0.984 14 K CB -0.034 31.874 32.500 -0.986 0.000 0.788 14 K HN 0.343 nan 8.250 nan 0.000 0.488 15 I N -2.354 118.297 120.570 0.135 0.000 3.883 15 I HA 0.090 4.260 4.170 -0.001 0.000 0.326 15 I C 0.176 176.522 176.117 0.383 0.000 1.283 15 I CA -0.612 60.935 61.300 0.411 0.000 1.161 15 I CB -0.207 37.989 38.000 0.326 0.000 1.012 15 I HN -0.137 nan 8.210 nan 0.000 0.421 16 N N 2.113 120.893 118.700 0.134 0.000 2.441 16 N HA 0.452 5.192 4.740 -0.001 0.000 0.251 16 N C 0.410 175.953 175.510 0.055 0.000 1.242 16 N CA 1.773 54.861 53.050 0.063 0.000 0.898 16 N CB 0.616 39.062 38.487 -0.067 0.000 1.100 16 N HN 0.645 nan 8.380 nan 0.000 0.443 17 G N 1.277 110.105 108.800 0.046 0.000 2.384 17 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.204 17 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.204 17 G C -1.049 173.770 174.900 -0.136 0.000 1.237 17 G CA -0.446 44.619 45.100 -0.059 0.000 1.060 17 G HN 0.807 nan 8.290 nan 0.000 0.514 18 E N -0.261 119.778 120.200 -0.269 0.000 2.376 18 E HA 0.426 4.776 4.350 -0.001 0.000 0.266 18 E C -0.850 175.415 176.600 -0.558 0.000 1.009 18 E CA -0.185 56.033 56.400 -0.304 0.000 0.902 18 E CB 0.359 29.929 29.700 -0.217 0.000 0.972 18 E HN 0.431 nan 8.360 nan 0.000 0.439 19 W N 2.046 123.218 121.300 -0.214 0.000 3.118 19 W HA 0.351 5.011 4.660 -0.000 0.000 0.328 19 W C -0.554 175.771 176.519 -0.323 0.000 1.239 19 W CA -0.717 56.546 57.345 -0.137 0.000 1.176 19 W CB 1.564 30.952 29.460 -0.119 0.000 1.433 19 W HN 0.454 nan 8.180 nan 0.000 0.562 20 H N 0.442 119.769 119.070 0.428 0.000 2.806 20 H HA 0.317 4.873 4.556 -0.001 0.000 0.367 20 H C -0.833 174.717 175.328 0.370 0.000 1.136 20 H CA -0.809 55.433 56.048 0.323 0.000 1.178 20 H CB 2.183 32.077 29.762 0.220 0.000 1.718 20 H HN 0.095 nan 8.280 nan 0.000 0.540 21 T N 3.828 118.635 114.554 0.422 0.000 2.779 21 T HA 0.081 4.431 4.350 -0.001 0.000 0.296 21 T C 1.492 176.235 174.700 0.072 0.000 0.938 21 T CA -0.237 61.961 62.100 0.163 0.000 1.119 21 T CB 0.271 69.176 68.868 0.062 0.000 0.891 21 T HN 0.349 nan 8.240 nan 0.000 0.526 22 I N 2.774 123.266 120.570 -0.129 0.000 3.136 22 I HA 0.363 4.533 4.170 -0.001 0.000 0.262 22 I C 0.765 176.784 176.117 -0.164 0.000 1.132 22 I CA 0.714 61.958 61.300 -0.093 0.000 1.450 22 I CB -0.185 37.750 38.000 -0.109 0.000 1.315 22 I HN 0.509 nan 8.210 nan 0.000 0.460 23 I N 1.322 121.683 120.570 -0.349 0.000 2.722 23 I HA 0.370 4.540 4.170 -0.001 0.000 0.295 23 I C -1.073 174.864 176.117 -0.300 0.000 1.161 23 I CA -0.474 60.663 61.300 -0.271 0.000 1.032 23 I CB 3.192 41.035 38.000 -0.262 0.000 1.244 23 I HN -0.150 nan 8.210 nan 0.000 0.421 24 L N 4.185 125.348 121.223 -0.099 0.000 2.341 24 L HA 0.935 5.274 4.340 -0.001 0.000 0.267 24 L C -0.448 176.480 176.870 0.097 0.000 1.009 24 L CA -0.632 54.193 54.840 -0.027 0.000 0.819 24 L CB 2.139 44.153 42.059 -0.074 0.000 1.323 24 L HN 0.736 nan 8.230 nan 0.000 0.425 25 A N 1.367 124.264 122.820 0.128 0.000 2.549 25 A HA 0.846 5.165 4.320 -0.001 0.000 0.297 25 A C -1.108 176.502 177.584 0.043 0.000 1.061 25 A CA -0.478 51.610 52.037 0.084 0.000 0.690 25 A CB 2.212 21.254 19.000 0.069 0.000 1.287 25 A HN 0.523 nan 8.150 nan 0.000 0.402 26 S N -0.327 115.380 115.700 0.011 0.000 2.543 26 S HA 0.472 4.941 4.470 -0.001 0.000 0.274 26 S C -0.828 173.771 174.600 -0.002 0.000 1.149 26 S CA 0.143 58.350 58.200 0.012 0.000 0.866 26 S CB 1.337 64.507 63.200 -0.050 0.000 1.111 26 S HN 0.937 nan 8.310 nan 0.000 0.457 27 D N 1.968 122.390 120.400 0.036 0.000 2.349 27 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 27 D C 0.014 176.302 176.300 -0.020 0.000 1.029 27 D CA 0.340 54.352 54.000 0.021 0.000 0.879 27 D CB 0.012 40.843 40.800 0.052 0.000 0.906 27 D HN 0.346 nan 8.370 nan 0.000 0.528 28 K N 0.693 121.031 120.400 -0.103 0.000 2.687 28 K HA 0.254 4.573 4.320 -0.001 0.000 0.197 28 K C 0.554 177.004 176.600 -0.251 0.000 1.049 28 K CA -0.460 55.700 56.287 -0.212 0.000 1.030 28 K CB 1.455 33.721 32.500 -0.391 0.000 1.261 28 K HN -0.131 nan 8.250 nan 0.000 0.565 29 R N 1.965 122.382 120.500 -0.139 0.000 2.117 29 R HA -0.208 4.132 4.340 -0.001 0.000 0.243 29 R C 1.633 177.863 176.300 -0.117 0.000 1.143 29 R CA 2.243 58.279 56.100 -0.107 0.000 0.968 29 R CB 0.189 30.453 30.300 -0.060 0.000 0.863 29 R HN 0.609 nan 8.270 nan 0.000 0.444 30 E N 0.160 120.283 120.200 -0.128 0.000 2.209 30 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 30 E C 1.226 177.758 176.600 -0.114 0.000 0.993 30 E CA 0.956 57.295 56.400 -0.102 0.000 0.819 30 E CB -0.079 29.564 29.700 -0.095 0.000 0.745 30 E HN 0.159 nan 8.360 nan 0.000 0.477 31 K N 1.007 121.274 120.400 -0.222 0.000 2.283 31 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 31 K C 2.108 178.706 176.600 -0.003 0.000 1.048 31 K CA 1.206 57.385 56.287 -0.181 0.000 0.948 31 K CB -0.070 32.049 32.500 -0.635 0.000 0.742 31 K HN 0.570 nan 8.250 nan 0.000 0.458 32 I N -2.696 117.849 120.570 -0.042 0.000 4.081 32 I HA 0.245 4.414 4.170 -0.001 0.000 0.333 32 I C 0.147 176.258 176.117 -0.009 0.000 1.413 32 I CA -0.526 60.771 61.300 -0.005 0.000 1.110 32 I CB 0.297 38.287 38.000 -0.016 0.000 1.082 32 I HN -0.197 nan 8.210 nan 0.000 0.402 33 E N 1.830 122.024 120.200 -0.010 0.000 2.376 33 E HA 0.041 4.391 4.350 -0.001 0.000 0.254 33 E C 0.213 176.828 176.600 0.025 0.000 1.213 33 E CA -0.189 56.214 56.400 0.004 0.000 0.945 33 E CB 0.741 30.437 29.700 -0.006 0.000 1.057 33 E HN 0.135 nan 8.360 nan 0.000 0.479 34 D N 0.410 120.832 120.400 0.037 0.000 2.242 34 D HA -0.236 4.403 4.640 -0.001 0.000 0.190 34 D C 0.419 176.753 176.300 0.057 0.000 1.012 34 D CA 1.837 55.870 54.000 0.056 0.000 0.875 34 D CB -0.125 40.703 40.800 0.047 0.000 0.922 34 D HN 0.327 nan 8.370 nan 0.000 0.448 35 N N -0.695 118.028 118.700 0.039 0.000 2.328 35 N HA 0.282 5.021 4.740 -0.001 0.000 0.247 35 N C -0.059 175.471 175.510 0.032 0.000 1.165 35 N CA -0.291 52.782 53.050 0.038 0.000 0.873 35 N CB 1.359 39.864 38.487 0.029 0.000 1.125 35 N HN 0.040 nan 8.380 nan 0.000 0.513 36 G N -0.295 108.526 108.800 0.034 0.000 2.467 36 G HA2 0.004 3.964 3.960 -0.001 0.000 0.257 36 G HA3 0.004 3.964 3.960 -0.001 0.000 0.257 36 G C 0.454 175.388 174.900 0.057 0.000 1.227 36 G CA -0.441 44.687 45.100 0.047 0.000 0.835 36 G HN 0.317 nan 8.290 nan 0.000 0.556 37 N N 0.260 119.006 118.700 0.078 0.000 2.453 37 N HA -0.039 4.701 4.740 -0.001 0.000 0.183 37 N C 0.593 176.005 175.510 -0.164 0.000 1.041 37 N CA 0.599 53.627 53.050 -0.037 0.000 0.900 37 N CB 0.017 38.416 38.487 -0.146 0.000 0.961 37 N HN 0.473 nan 8.380 nan 0.000 0.443 38 F N 0.276 120.260 119.950 0.057 0.000 2.641 38 F HA 0.234 4.761 4.527 -0.000 0.000 0.302 38 F C 0.888 176.617 175.800 -0.118 0.000 1.098 38 F CA -0.321 57.686 58.000 0.012 0.000 1.318 38 F CB 0.307 39.362 39.000 0.091 0.000 1.035 38 F HN -0.217 nan 8.300 nan 0.000 0.551 39 R N 2.168 122.646 120.500 -0.037 0.000 3.266 39 R HA 0.321 4.661 4.340 -0.001 0.000 0.224 39 R C -1.083 175.016 176.300 -0.336 0.000 1.525 39 R CA 0.038 56.035 56.100 -0.172 0.000 1.364 39 R CB -0.475 29.784 30.300 -0.068 0.000 1.276 39 R HN 0.232 nan 8.270 nan 0.000 0.660 40 L N 4.035 125.001 121.223 -0.428 0.000 2.322 40 L HA 0.449 4.789 4.340 -0.001 0.000 0.281 40 L C -0.699 175.918 176.870 -0.422 0.000 1.014 40 L CA -0.882 53.693 54.840 -0.443 0.000 0.815 40 L CB 1.523 43.135 42.059 -0.746 0.000 1.247 40 L HN 0.350 nan 8.230 nan 0.000 0.421 41 F N 3.533 123.439 119.950 -0.073 0.000 2.350 41 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 41 F C 0.255 176.065 175.800 0.016 0.000 1.122 41 F CA -0.596 57.325 58.000 -0.132 0.000 1.139 41 F CB 1.131 39.746 39.000 -0.641 0.000 1.220 41 F HN 0.262 nan 8.300 nan 0.000 0.499 42 L N 3.527 124.914 121.223 0.274 0.000 2.461 42 L HA 0.169 4.508 4.340 -0.001 0.000 0.272 42 L C 0.666 177.503 176.870 -0.056 0.000 1.197 42 L CA 0.805 55.604 54.840 -0.069 0.000 0.836 42 L CB 0.654 42.591 42.059 -0.203 0.000 1.105 42 L HN 0.703 nan 8.230 nan 0.000 0.477 43 E N 1.790 121.886 120.200 -0.173 0.000 2.399 43 E HA 0.133 4.483 4.350 -0.001 0.000 0.206 43 E C -0.724 175.785 176.600 -0.152 0.000 0.812 43 E CA 0.111 56.436 56.400 -0.126 0.000 1.138 43 E CB 0.609 30.299 29.700 -0.016 0.000 1.140 43 E HN 0.742 nan 8.360 nan 0.000 0.536 44 Q N 0.232 119.938 119.800 -0.156 0.000 2.527 44 Q HA 0.478 4.818 4.340 -0.001 0.000 0.280 44 Q C -1.509 174.446 176.000 -0.075 0.000 0.977 44 Q CA -0.606 55.158 55.803 -0.065 0.000 0.837 44 Q CB 1.367 30.075 28.738 -0.050 0.000 1.454 44 Q HN -0.039 nan 8.270 nan 0.000 0.387 45 I N 1.580 122.188 120.570 0.063 0.000 2.406 45 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 45 I C -1.188 174.984 176.117 0.092 0.000 0.999 45 I CA -0.843 60.468 61.300 0.018 0.000 1.124 45 I CB 1.719 39.739 38.000 0.034 0.000 1.289 45 I HN 0.679 nan 8.210 nan 0.000 0.441 46 H N 5.445 124.490 119.070 -0.041 0.000 2.595 46 H HA 0.444 5.000 4.556 -0.001 0.000 0.313 46 H C -0.992 174.329 175.328 -0.011 0.000 1.023 46 H CA -0.347 55.688 56.048 -0.021 0.000 1.218 46 H CB 1.254 31.002 29.762 -0.024 0.000 1.403 46 H HN 0.237 nan 8.280 nan 0.000 0.477 47 V N 7.334 127.119 119.914 -0.216 0.000 2.488 47 V HA 0.171 4.290 4.120 -0.001 0.000 0.277 47 V C 0.260 176.274 176.094 -0.134 0.000 1.046 47 V CA -0.166 62.059 62.300 -0.125 0.000 0.986 47 V CB 0.410 32.174 31.823 -0.099 0.000 0.989 47 V HN 0.631 nan 8.190 nan 0.000 0.475 48 L N 3.012 124.227 121.223 -0.015 0.000 2.256 48 L HA 0.501 4.841 4.340 -0.001 0.000 0.261 48 L C 1.431 178.326 176.870 0.040 0.000 1.022 48 L CA -0.785 54.065 54.840 0.017 0.000 0.828 48 L CB 1.584 43.683 42.059 0.067 0.000 1.374 48 L HN 0.537 nan 8.230 nan 0.000 0.436 49 E N 0.265 120.487 120.200 0.037 0.000 2.086 49 E HA -0.215 4.135 4.350 -0.001 0.000 0.200 49 E C 0.386 177.024 176.600 0.063 0.000 1.012 49 E CA 1.678 58.102 56.400 0.039 0.000 0.812 49 E CB 0.076 29.794 29.700 0.029 0.000 0.743 49 E HN 0.363 nan 8.360 nan 0.000 0.453 50 K N -0.122 120.325 120.400 0.077 0.000 2.706 50 K HA 0.155 4.475 4.320 -0.001 0.000 0.203 50 K C -0.735 175.954 176.600 0.147 0.000 1.102 50 K CA -0.061 56.279 56.287 0.088 0.000 1.058 50 K CB 1.342 33.870 32.500 0.045 0.000 0.779 50 K HN 0.041 nan 8.250 nan 0.000 0.483 51 S N -0.556 115.260 115.700 0.193 0.000 2.636 51 S HA 0.592 5.062 4.470 -0.001 0.000 0.268 51 S C -1.314 173.383 174.600 0.161 0.000 1.159 51 S CA -1.035 57.301 58.200 0.228 0.000 0.815 51 S CB 1.501 64.789 63.200 0.148 0.000 1.130 51 S HN 0.060 nan 8.310 nan 0.000 0.471 52 L N 1.173 122.448 121.223 0.087 0.000 2.410 52 L HA 0.686 5.025 4.340 -0.001 0.000 0.270 52 L C -1.218 175.673 176.870 0.035 0.000 0.983 52 L CA -1.064 53.771 54.840 -0.008 0.000 0.822 52 L CB 2.168 44.120 42.059 -0.178 0.000 1.285 52 L HN 0.583 nan 8.230 nan 0.000 0.409 53 V N 4.539 124.482 119.914 0.050 0.000 2.370 53 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 53 V C 0.026 176.103 176.094 -0.029 0.000 1.029 53 V CA -0.352 61.973 62.300 0.043 0.000 0.870 53 V CB 1.557 33.422 31.823 0.070 0.000 0.984 53 V HN 0.480 nan 8.190 nan 0.000 0.451 54 L N 5.785 126.963 121.223 -0.076 0.000 2.296 54 L HA 0.577 4.917 4.340 -0.001 0.000 0.286 54 L C 0.031 176.724 176.870 -0.295 0.000 1.023 54 L CA -0.545 54.128 54.840 -0.279 0.000 0.812 54 L CB 1.271 43.145 42.059 -0.308 0.000 1.223 54 L HN 0.504 nan 8.230 nan 0.000 0.421 55 K N 3.969 124.132 120.400 -0.395 0.000 2.265 55 K HA 0.655 4.974 4.320 -0.001 0.000 0.267 55 K C -1.239 175.153 176.600 -0.347 0.000 0.994 55 K CA -0.333 55.820 56.287 -0.224 0.000 0.860 55 K CB 1.592 34.023 32.500 -0.115 0.000 1.099 55 K HN 0.237 nan 8.250 nan 0.000 0.448 56 F N 1.018 120.946 119.950 -0.036 0.000 2.664 56 F HA 0.422 4.949 4.527 -0.001 0.000 0.329 56 F C 0.464 176.306 175.800 0.070 0.000 1.090 56 F CA -0.863 57.114 58.000 -0.039 0.000 0.978 56 F CB 1.558 40.482 39.000 -0.128 0.000 1.378 56 F HN 0.499 nan 8.300 nan 0.000 0.495 57 H N -1.706 117.569 119.070 0.342 0.000 2.961 57 H HA 0.642 5.198 4.556 -0.000 0.000 0.371 57 H C -1.587 173.911 175.328 0.284 0.000 1.190 57 H CA -0.905 55.279 56.048 0.228 0.000 1.138 57 H CB 1.582 31.436 29.762 0.153 0.000 1.816 57 H HN 0.627 nan 8.280 nan 0.000 0.551 58 T N -0.361 114.395 114.554 0.337 0.000 2.949 58 T HA 0.628 4.978 4.350 -0.001 0.000 0.287 58 T C -0.358 174.534 174.700 0.321 0.000 1.034 58 T CA -0.798 61.475 62.100 0.287 0.000 1.018 58 T CB 1.774 70.728 68.868 0.142 0.000 1.135 58 T HN 0.403 nan 8.240 nan 0.000 0.532 59 V N 1.783 121.867 119.914 0.283 0.000 2.735 59 V HA 0.865 4.985 4.120 -0.001 0.000 0.310 59 V C -0.994 175.176 176.094 0.127 0.000 1.061 59 V CA -1.098 61.310 62.300 0.180 0.000 0.913 59 V CB 1.857 33.771 31.823 0.151 0.000 1.005 59 V HN 1.194 nan 8.190 nan 0.000 0.428 60 R N 1.218 121.766 120.500 0.079 0.000 2.522 60 R HA 0.611 4.951 4.340 -0.001 0.000 0.273 60 R C -0.866 175.457 176.300 0.038 0.000 1.133 60 R CA -0.753 55.382 56.100 0.059 0.000 0.969 60 R CB 0.119 30.451 30.300 0.054 0.000 1.235 60 R HN 0.508 nan 8.270 nan 0.000 0.433 61 D N 2.369 122.789 120.400 0.033 0.000 2.708 61 D HA -0.212 4.427 4.640 -0.001 0.000 0.236 61 D C -0.641 175.668 176.300 0.014 0.000 1.146 61 D CA 1.837 55.850 54.000 0.021 0.000 0.662 61 D CB -0.719 40.092 40.800 0.018 0.000 1.059 61 D HN 0.942 nan 8.370 nan 0.000 0.428 62 E N -2.040 118.169 120.200 0.014 0.000 2.971 62 E HA -0.306 4.044 4.350 -0.001 0.000 0.278 62 E C 0.145 176.740 176.600 -0.009 0.000 1.009 62 E CA 1.118 57.518 56.400 -0.001 0.000 0.862 62 E CB -0.812 28.884 29.700 -0.005 0.000 1.436 62 E HN 0.700 nan 8.360 nan 0.000 0.434 63 E N 0.422 120.624 120.200 0.003 0.000 2.191 63 E HA 0.339 4.689 4.350 -0.001 0.000 0.263 63 E C -0.678 175.927 176.600 0.009 0.000 0.881 63 E CA -0.723 55.676 56.400 -0.002 0.000 0.757 63 E CB 1.164 30.867 29.700 0.006 0.000 1.147 63 E HN 0.155 nan 8.360 nan 0.000 0.414 64 c N 2.625 121.213 118.600 -0.021 0.000 2.539 64 c HA 0.538 5.108 4.570 -0.001 0.000 0.392 64 c C 0.215 174.321 174.090 0.026 0.000 1.269 64 c CA -0.213 56.110 56.329 -0.011 0.000 2.250 64 c CB 0.703 43.114 42.510 -0.165 0.000 2.584 64 c HN 0.628 nan 8.230 nan 0.000 0.589 65 S N 1.971 117.725 115.700 0.091 0.000 2.619 65 S HA 0.338 4.808 4.470 -0.001 0.000 0.280 65 S C -0.874 173.808 174.600 0.138 0.000 1.150 65 S CA -0.467 57.787 58.200 0.089 0.000 0.978 65 S CB 0.619 63.868 63.200 0.082 0.000 1.041 65 S HN 0.752 nan 8.310 nan 0.000 0.485 66 E N 3.071 123.336 120.200 0.108 0.000 2.373 66 E HA 0.501 4.851 4.350 -0.001 0.000 0.263 66 E C -0.293 176.378 176.600 0.117 0.000 1.073 66 E CA -0.290 56.189 56.400 0.131 0.000 0.894 66 E CB 1.164 30.915 29.700 0.086 0.000 1.008 66 E HN 0.698 nan 8.360 nan 0.000 0.420 67 L N -1.770 119.537 121.223 0.139 0.000 2.513 67 L HA 0.594 4.934 4.340 -0.001 0.000 0.261 67 L C -0.731 176.226 176.870 0.145 0.000 0.945 67 L CA -0.832 54.077 54.840 0.116 0.000 0.848 67 L CB 2.111 44.216 42.059 0.076 0.000 1.334 67 L HN 0.128 nan 8.230 nan 0.000 0.407 68 S N 3.160 118.923 115.700 0.105 0.000 2.513 68 S HA 0.870 5.340 4.470 -0.001 0.000 0.299 68 S C -0.568 174.091 174.600 0.099 0.000 1.087 68 S CA -0.704 57.551 58.200 0.093 0.000 1.012 68 S CB 1.946 65.174 63.200 0.047 0.000 1.044 68 S HN 0.666 nan 8.310 nan 0.000 0.485 69 M N 2.004 121.670 119.600 0.110 0.000 2.550 69 M HA 0.518 4.998 4.480 -0.001 0.000 0.292 69 M C -1.514 174.847 176.300 0.101 0.000 1.221 69 M CA -0.797 54.570 55.300 0.111 0.000 0.873 69 M CB 2.304 34.981 32.600 0.128 0.000 1.727 69 M HN 0.298 nan 8.290 nan 0.000 0.459 70 V N 1.747 121.727 119.914 0.111 0.000 2.384 70 V HA 0.722 4.842 4.120 -0.001 0.000 0.287 70 V C -0.343 175.839 176.094 0.146 0.000 1.020 70 V CA -0.746 61.620 62.300 0.111 0.000 0.850 70 V CB 1.374 33.257 31.823 0.099 0.000 0.987 70 V HN 0.896 nan 8.190 nan 0.000 0.436 71 A N 3.965 126.883 122.820 0.165 0.000 2.271 71 A HA 0.659 4.979 4.320 -0.001 0.000 0.317 71 A C -0.415 177.319 177.584 0.250 0.000 1.245 71 A CA -0.618 51.551 52.037 0.219 0.000 0.857 71 A CB 0.341 19.526 19.000 0.308 0.000 1.175 71 A HN 0.761 nan 8.150 nan 0.000 0.512 72 D N 2.185 122.710 120.400 0.207 0.000 2.175 72 D HA 0.221 4.861 4.640 -0.001 0.000 0.248 72 D C -0.188 176.160 176.300 0.080 0.000 1.047 72 D CA -0.141 53.960 54.000 0.169 0.000 0.883 72 D CB 1.339 42.201 40.800 0.103 0.000 1.180 72 D HN 0.454 nan 8.370 nan 0.000 0.438 73 K N 0.663 121.034 120.400 -0.048 0.000 2.436 73 K HA 0.120 4.439 4.320 -0.001 0.000 0.275 73 K C 0.857 177.320 176.600 -0.228 0.000 0.999 73 K CA 0.115 56.164 56.287 -0.396 0.000 0.980 73 K CB 0.591 32.907 32.500 -0.307 0.000 0.919 73 K HN 0.501 nan 8.250 nan 0.000 0.484 74 T N -1.569 112.821 114.554 -0.273 0.000 2.892 74 T HA 0.158 4.508 4.350 -0.001 0.000 0.280 74 T C 0.992 175.620 174.700 -0.121 0.000 1.004 74 T CA -0.732 61.288 62.100 -0.133 0.000 0.950 74 T CB 0.781 69.590 68.868 -0.099 0.000 1.309 74 T HN 0.549 nan 8.240 nan 0.000 0.592 75 E N 0.369 120.526 120.200 -0.070 0.000 2.418 75 E HA 0.001 4.351 4.350 -0.001 0.000 0.197 75 E C 0.289 176.849 176.600 -0.066 0.000 1.026 75 E CA 0.454 56.820 56.400 -0.057 0.000 0.862 75 E CB -0.018 29.663 29.700 -0.032 0.000 0.799 75 E HN 0.552 nan 8.360 nan 0.000 0.518 76 K N 0.565 120.914 120.400 -0.086 0.000 2.213 76 K HA 0.592 4.911 4.320 -0.001 0.000 0.270 76 K C -0.426 176.103 176.600 -0.119 0.000 1.002 76 K CA -0.679 55.559 56.287 -0.081 0.000 0.868 76 K CB 1.798 34.259 32.500 -0.064 0.000 1.093 76 K HN -0.201 nan 8.250 nan 0.000 0.454 77 A N 2.292 125.059 122.820 -0.088 0.000 2.561 77 A HA 0.358 4.677 4.320 -0.001 0.000 0.234 77 A C 1.415 178.931 177.584 -0.114 0.000 1.055 77 A CA 0.773 52.758 52.037 -0.087 0.000 0.756 77 A CB -0.913 18.070 19.000 -0.029 0.000 0.986 77 A HN 1.325 nan 8.150 nan 0.000 0.505 78 G N 0.657 109.375 108.800 -0.135 0.000 2.184 78 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 78 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 78 G C 0.152 174.950 174.900 -0.169 0.000 0.975 78 G CA 0.760 45.773 45.100 -0.145 0.000 0.642 78 G HN 1.150 nan 8.290 nan 0.000 0.536 79 E N -0.482 119.536 120.200 -0.303 0.000 2.195 79 E HA 0.708 5.058 4.350 -0.001 0.000 0.271 79 E C -0.990 175.247 176.600 -0.604 0.000 0.923 79 E CA -1.007 55.207 56.400 -0.309 0.000 0.790 79 E CB 1.053 30.634 29.700 -0.198 0.000 1.155 79 E HN 0.219 nan 8.360 nan 0.000 0.402 80 Y N 0.468 120.423 120.300 -0.577 0.000 2.545 80 Y HA 0.366 4.916 4.550 -0.000 0.000 0.348 80 Y C -0.069 175.480 175.900 -0.586 0.000 1.002 80 Y CA -0.670 57.053 58.100 -0.627 0.000 1.039 80 Y CB 2.337 40.215 38.460 -0.969 0.000 1.271 80 Y HN 0.535 nan 8.280 nan 0.000 0.467 81 S N 0.802 116.419 115.700 -0.138 0.000 2.599 81 S HA 0.906 5.375 4.470 -0.001 0.000 0.294 81 S C -1.495 173.133 174.600 0.046 0.000 1.094 81 S CA -0.771 57.364 58.200 -0.107 0.000 0.931 81 S CB 1.984 65.186 63.200 0.003 0.000 1.093 81 S HN 0.797 nan 8.310 nan 0.000 0.488 82 V N 0.938 120.874 119.914 0.036 0.000 3.023 82 V HA 0.551 4.671 4.120 -0.001 0.000 0.294 82 V C -1.108 175.079 176.094 0.155 0.000 1.324 82 V CA -0.288 62.101 62.300 0.148 0.000 0.979 82 V CB 2.228 34.181 31.823 0.218 0.000 1.093 82 V HN 1.125 nan 8.190 nan 0.000 0.434 83 T N 6.587 121.267 114.554 0.211 0.000 2.749 83 T HA 0.591 4.941 4.350 -0.001 0.000 0.295 83 T C -1.343 173.506 174.700 0.248 0.000 0.936 83 T CA 0.265 62.503 62.100 0.230 0.000 1.060 83 T CB 0.158 69.150 68.868 0.206 0.000 0.904 83 T HN 0.786 nan 8.240 nan 0.000 0.500 84 Y N 3.150 123.499 120.300 0.081 0.000 2.282 84 Y HA 0.279 4.828 4.550 -0.001 0.000 0.317 84 Y C -0.343 175.590 175.900 0.055 0.000 1.236 84 Y CA -1.141 56.966 58.100 0.012 0.000 1.134 84 Y CB 0.887 39.306 38.460 -0.068 0.000 1.267 84 Y HN 0.675 nan 8.280 nan 0.000 0.410 85 D N 3.927 124.013 120.400 -0.524 0.000 2.692 85 D HA 0.046 4.686 4.640 -0.001 0.000 0.233 85 D C 0.304 176.642 176.300 0.064 0.000 1.172 85 D CA 2.899 56.725 54.000 -0.290 0.000 0.636 85 D CB -0.926 39.604 40.800 -0.451 0.000 1.028 85 D HN 1.594 nan 8.370 nan 0.000 0.419 86 G N -0.781 108.064 108.800 0.076 0.000 2.362 86 G HA2 0.110 4.070 3.960 -0.001 0.000 0.517 86 G HA3 0.110 4.070 3.960 -0.001 0.000 0.517 86 G C -1.027 174.003 174.900 0.217 0.000 1.256 86 G CA -0.470 44.719 45.100 0.149 0.000 1.027 86 G HN 0.639 nan 8.290 nan 0.000 0.491 87 F N 2.616 122.601 119.950 0.058 0.000 2.415 87 F HA 0.700 5.226 4.527 -0.001 0.000 0.348 87 F C -0.109 175.721 175.800 0.050 0.000 1.119 87 F CA -1.278 56.756 58.000 0.057 0.000 1.069 87 F CB 1.049 40.066 39.000 0.028 0.000 1.124 87 F HN 0.477 nan 8.300 nan 0.000 0.472 88 N N 3.472 121.821 118.700 -0.585 0.000 2.314 88 N HA 0.434 5.174 4.740 -0.001 0.000 0.304 88 N C -1.155 173.985 175.510 -0.616 0.000 1.073 88 N CA -0.458 52.318 53.050 -0.457 0.000 0.822 88 N CB 2.207 40.667 38.487 -0.045 0.000 1.280 88 N HN 0.642 nan 8.380 nan 0.000 0.489 89 T N -1.368 112.950 114.554 -0.393 0.000 2.893 89 T HA 0.794 5.144 4.350 -0.001 0.000 0.291 89 T C -0.593 174.088 174.700 -0.033 0.000 1.028 89 T CA -0.773 61.168 62.100 -0.266 0.000 0.995 89 T CB 1.005 69.737 68.868 -0.226 0.000 1.051 89 T HN 0.439 nan 8.240 nan 0.000 0.470 90 F N -0.790 119.132 119.950 -0.046 0.000 2.645 90 F HA 0.875 5.402 4.527 -0.001 0.000 0.310 90 F C -0.500 175.338 175.800 0.063 0.000 1.102 90 F CA -0.985 57.008 58.000 -0.012 0.000 0.952 90 F CB 1.492 40.474 39.000 -0.031 0.000 1.326 90 F HN 0.907 nan 8.300 nan 0.000 0.456 91 T N -1.031 113.704 114.554 0.302 0.000 2.864 91 T HA 0.742 5.092 4.350 -0.001 0.000 0.289 91 T C -1.081 173.752 174.700 0.221 0.000 1.082 91 T CA -0.839 61.370 62.100 0.182 0.000 1.009 91 T CB 1.993 70.903 68.868 0.071 0.000 1.234 91 T HN 0.753 nan 8.240 nan 0.000 0.526 92 I N 2.441 123.049 120.570 0.063 0.000 2.502 92 I HA 0.295 4.465 4.170 -0.001 0.000 0.276 92 I C -1.722 174.378 176.117 -0.028 0.000 1.057 92 I CA -2.627 58.688 61.300 0.024 0.000 1.163 92 I CB 2.241 40.217 38.000 -0.041 0.000 1.288 92 I HN 0.501 nan 8.210 nan 0.000 0.479 93 P HA -0.116 nan 4.420 nan 0.000 0.220 93 P C 0.267 177.601 177.300 0.057 0.000 1.148 93 P CA 1.185 64.308 63.100 0.038 0.000 0.803 93 P CB 0.338 32.081 31.700 0.072 0.000 0.782 94 K N -1.214 119.249 120.400 0.106 0.000 2.571 94 K HA 0.527 4.847 4.320 -0.001 0.000 0.252 94 K C -1.549 175.156 176.600 0.174 0.000 0.956 94 K CA -0.409 55.976 56.287 0.164 0.000 0.822 94 K CB 1.428 34.093 32.500 0.275 0.000 1.286 94 K HN -0.212 nan 8.250 nan 0.000 0.439 95 T N 1.247 115.743 114.554 -0.096 0.000 2.894 95 T HA 0.365 4.715 4.350 -0.001 0.000 0.309 95 T C -1.069 173.146 174.700 -0.809 0.000 1.208 95 T CA -0.492 61.308 62.100 -0.500 0.000 1.016 95 T CB 0.894 69.564 68.868 -0.329 0.000 1.192 95 T HN 0.646 nan 8.240 nan 0.000 0.491 96 D N 1.790 121.508 120.400 -1.136 0.000 2.440 96 D HA 0.105 4.745 4.640 -0.001 0.000 0.216 96 D C 0.631 176.759 176.300 -0.287 0.000 1.150 96 D CA -0.160 53.457 54.000 -0.639 0.000 0.832 96 D CB -0.318 40.210 40.800 -0.453 0.000 0.992 96 D HN 0.644 nan 8.370 nan 0.000 0.502 97 Y N 0.380 120.634 120.300 -0.077 0.000 2.902 97 Y HA -0.345 4.204 4.550 -0.001 0.000 0.486 97 Y C 1.296 177.239 175.900 0.071 0.000 1.163 97 Y CA 1.615 59.771 58.100 0.093 0.000 2.765 97 Y CB -1.674 36.802 38.460 0.026 0.000 0.870 97 Y HN 0.190 nan 8.280 nan 0.000 0.536 98 D N -0.582 119.906 120.400 0.146 0.000 2.346 98 D HA 0.062 4.701 4.640 -0.001 0.000 0.206 98 D C 1.452 177.765 176.300 0.021 0.000 1.001 98 D CA 0.951 54.977 54.000 0.044 0.000 0.871 98 D CB -0.005 40.824 40.800 0.047 0.000 0.943 98 D HN 0.592 nan 8.370 nan 0.000 0.518 99 N N -0.654 118.098 118.700 0.087 0.000 2.663 99 N HA 0.067 4.806 4.740 -0.001 0.000 0.250 99 N C 0.122 175.871 175.510 0.399 0.000 1.043 99 N CA 0.148 53.311 53.050 0.189 0.000 0.929 99 N CB 1.390 40.039 38.487 0.270 0.000 1.665 99 N HN 0.130 nan 8.380 nan 0.000 0.484 100 F N 0.265 120.424 119.950 0.349 0.000 2.620 100 F HA 0.768 5.294 4.527 -0.001 0.000 0.320 100 F C -1.264 174.687 175.800 0.252 0.000 1.069 100 F CA -1.161 57.054 58.000 0.359 0.000 0.953 100 F CB 1.481 40.575 39.000 0.155 0.000 1.322 100 F HN -0.219 nan 8.300 nan 0.000 0.479 101 L N 3.240 124.613 121.223 0.250 0.000 2.476 101 L HA 0.593 4.932 4.340 -0.001 0.000 0.269 101 L C -1.746 175.222 176.870 0.164 0.000 0.965 101 L CA -0.668 54.126 54.840 -0.077 0.000 0.845 101 L CB 1.904 43.468 42.059 -0.825 0.000 1.259 101 L HN 0.840 nan 8.230 nan 0.000 0.403 102 M N 4.902 124.645 119.600 0.239 0.000 2.167 102 M HA 0.658 5.137 4.480 -0.001 0.000 0.333 102 M C -0.366 176.056 176.300 0.205 0.000 1.030 102 M CA -0.365 55.091 55.300 0.259 0.000 0.963 102 M CB 1.870 34.685 32.600 0.359 0.000 1.589 102 M HN 0.657 nan 8.290 nan 0.000 0.431 103 A N 2.249 125.204 122.820 0.225 0.000 2.356 103 A HA 0.691 5.011 4.320 -0.001 0.000 0.323 103 A C -1.472 176.222 177.584 0.183 0.000 1.119 103 A CA -0.559 51.580 52.037 0.171 0.000 0.790 103 A CB 1.109 20.155 19.000 0.076 0.000 1.273 103 A HN 0.891 nan 8.150 nan 0.000 0.452 104 H N 1.963 121.064 119.070 0.052 0.000 2.609 104 H HA 0.643 5.199 4.556 -0.000 0.000 0.344 104 H C -2.091 173.259 175.328 0.037 0.000 1.040 104 H CA -0.373 55.653 56.048 -0.036 0.000 1.216 104 H CB 1.376 31.031 29.762 -0.178 0.000 1.529 104 H HN 0.673 nan 8.280 nan 0.000 0.519 105 L N 6.223 127.147 121.223 -0.498 0.000 2.381 105 L HA 0.465 4.804 4.340 -0.001 0.000 0.268 105 L C -1.563 175.005 176.870 -0.503 0.000 0.997 105 L CA -0.834 53.825 54.840 -0.302 0.000 0.818 105 L CB 1.641 43.619 42.059 -0.135 0.000 1.310 105 L HN 0.514 nan 8.230 nan 0.000 0.416 106 I N 4.380 124.744 120.570 -0.343 0.000 2.389 106 I HA 0.362 4.532 4.170 -0.001 0.000 0.288 106 I C -0.461 175.402 176.117 -0.423 0.000 0.999 106 I CA -0.344 60.738 61.300 -0.364 0.000 1.129 106 I CB 1.422 39.316 38.000 -0.177 0.000 1.288 106 I HN 0.671 nan 8.210 nan 0.000 0.444 107 N N 5.714 123.998 118.700 -0.692 0.000 2.405 107 N HA 0.366 5.105 4.740 -0.001 0.000 0.299 107 N C -1.034 174.254 175.510 -0.370 0.000 1.075 107 N CA -0.235 52.443 53.050 -0.620 0.000 0.884 107 N CB 2.049 39.837 38.487 -1.164 0.000 1.194 107 N HN 0.546 nan 8.380 nan 0.000 0.491 108 E N 1.779 121.914 120.200 -0.108 0.000 2.241 108 E HA 0.287 4.636 4.350 -0.001 0.000 0.263 108 E C -1.221 175.431 176.600 0.086 0.000 0.882 108 E CA -0.625 55.788 56.400 0.021 0.000 0.769 108 E CB 2.320 32.096 29.700 0.126 0.000 1.185 108 E HN 0.415 nan 8.360 nan 0.000 0.415 109 K N 2.834 123.283 120.400 0.081 0.000 2.535 109 K HA 0.165 4.484 4.320 -0.001 0.000 0.251 109 K C -1.166 175.480 176.600 0.076 0.000 0.942 109 K CA -0.500 55.844 56.287 0.096 0.000 0.798 109 K CB 1.111 33.688 32.500 0.128 0.000 1.267 109 K HN 0.404 nan 8.250 nan 0.000 0.434 110 D N 2.933 123.369 120.400 0.059 0.000 2.751 110 D HA -0.195 4.445 4.640 -0.001 0.000 0.233 110 D C 0.634 176.958 176.300 0.039 0.000 1.149 110 D CA 1.959 55.985 54.000 0.043 0.000 0.682 110 D CB -1.155 39.671 40.800 0.043 0.000 1.068 110 D HN 1.096 nan 8.370 nan 0.000 0.429 111 G N -0.715 108.109 108.800 0.039 0.000 2.184 111 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.264 111 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.264 111 G C 0.276 175.198 174.900 0.037 0.000 0.975 111 G CA 0.933 46.052 45.100 0.033 0.000 0.642 111 G HN 0.533 nan 8.290 nan 0.000 0.536 112 E N -1.004 119.225 120.200 0.049 0.000 2.405 112 E HA 0.751 5.101 4.350 -0.001 0.000 0.249 112 E C -0.281 176.350 176.600 0.052 0.000 1.028 112 E CA -0.244 56.189 56.400 0.055 0.000 0.897 112 E CB 1.840 31.583 29.700 0.070 0.000 1.262 112 E HN 0.125 nan 8.360 nan 0.000 0.442 113 T N -0.087 114.503 114.554 0.060 0.000 2.802 113 T HA 0.588 4.937 4.350 -0.001 0.000 0.311 113 T C -2.025 172.724 174.700 0.082 0.000 1.405 113 T CA -0.697 61.406 62.100 0.005 0.000 1.016 113 T CB 0.768 69.626 68.868 -0.018 0.000 1.352 113 T HN 0.461 nan 8.240 nan 0.000 0.498 114 F N 0.094 119.992 119.950 -0.086 0.000 2.713 114 F HA 0.733 5.259 4.527 -0.001 0.000 0.311 114 F C -1.415 174.296 175.800 -0.148 0.000 1.141 114 F CA -1.150 56.783 58.000 -0.111 0.000 0.939 114 F CB 1.249 40.161 39.000 -0.147 0.000 1.325 114 F HN 0.499 nan 8.300 nan 0.000 0.453 115 Q N 2.052 121.891 119.800 0.065 0.000 2.274 115 Q HA 0.696 5.036 4.340 -0.001 0.000 0.260 115 Q C -1.695 174.327 176.000 0.036 0.000 0.974 115 Q CA -1.139 54.608 55.803 -0.095 0.000 0.876 115 Q CB 2.843 31.589 28.738 0.012 0.000 1.297 115 Q HN 0.736 nan 8.270 nan 0.000 0.446 116 L N 2.283 123.415 121.223 -0.152 0.000 2.386 116 L HA 0.605 4.945 4.340 -0.001 0.000 0.271 116 L C -1.523 175.297 176.870 -0.083 0.000 0.993 116 L CA -0.250 54.576 54.840 -0.023 0.000 0.819 116 L CB 1.849 43.916 42.059 0.013 0.000 1.294 116 L HN 0.655 nan 8.230 nan 0.000 0.414 117 M N 3.537 123.158 119.600 0.036 0.000 2.464 117 M HA 0.719 5.198 4.480 -0.001 0.000 0.308 117 M C -0.232 176.226 176.300 0.263 0.000 1.127 117 M CA -0.648 54.730 55.300 0.130 0.000 0.913 117 M CB 2.201 34.845 32.600 0.074 0.000 1.689 117 M HN 0.770 nan 8.290 nan 0.000 0.445 118 G N 1.881 110.819 108.800 0.229 0.000 2.571 118 G HA2 0.713 4.673 3.960 -0.001 0.000 0.304 118 G HA3 0.713 4.673 3.960 -0.001 0.000 0.304 118 G C -2.345 172.226 174.900 -0.549 0.000 1.314 118 G CA -0.508 44.493 45.100 -0.166 0.000 0.975 118 G HN 0.569 nan 8.290 nan 0.000 0.485 119 L N 1.532 122.034 121.223 -1.201 0.000 2.325 119 L HA 0.751 5.090 4.340 -0.001 0.000 0.281 119 L C -1.581 174.748 176.870 -0.902 0.000 1.004 119 L CA -1.106 53.076 54.840 -1.097 0.000 0.823 119 L CB 0.750 41.883 42.059 -1.544 0.000 1.236 119 L HN 0.490 nan 8.230 nan 0.000 0.415 120 Y N 3.038 123.259 120.300 -0.132 0.000 2.468 120 Y HA 0.820 5.370 4.550 -0.001 0.000 0.342 120 Y C 0.704 176.803 175.900 0.330 0.000 1.021 120 Y CA -0.573 57.555 58.100 0.046 0.000 1.079 120 Y CB 2.335 40.719 38.460 -0.127 0.000 1.226 120 Y HN 0.694 nan 8.280 nan 0.000 0.460 121 G N 1.412 110.572 108.800 0.600 0.000 2.519 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.307 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.307 121 G C 0.088 175.274 174.900 0.478 0.000 1.266 121 G CA -0.811 44.621 45.100 0.553 0.000 0.970 121 G HN 0.489 nan 8.290 nan 0.000 0.481 122 R N 0.008 120.587 120.500 0.132 0.000 2.115 122 R HA 0.039 4.379 4.340 -0.001 0.000 0.230 122 R C 0.832 177.186 176.300 0.091 0.000 1.111 122 R CA 0.863 56.860 56.100 -0.171 0.000 0.976 122 R CB -0.045 30.076 30.300 -0.300 0.000 0.870 122 R HN 0.684 nan 8.270 nan 0.000 0.445 123 E N -0.432 119.818 120.200 0.082 0.000 2.254 123 E HA 0.180 4.530 4.350 -0.001 0.000 0.258 123 E C -1.994 174.489 176.600 -0.196 0.000 1.033 123 E CA -2.018 54.355 56.400 -0.046 0.000 0.893 123 E CB 0.732 30.406 29.700 -0.044 0.000 1.204 123 E HN -0.172 nan 8.360 nan 0.000 0.425 124 P HA 0.025 nan 4.420 nan 0.000 0.242 124 P C -0.740 176.505 177.300 -0.092 0.000 1.197 124 P CA 1.004 63.866 63.100 -0.397 0.000 0.765 124 P CB 0.304 31.782 31.700 -0.369 0.000 0.936 125 D N -1.954 118.420 120.400 -0.042 0.000 2.643 125 D HA 0.477 5.116 4.640 -0.001 0.000 0.283 125 D C -1.316 175.000 176.300 0.028 0.000 1.242 125 D CA -0.496 53.505 54.000 0.002 0.000 0.863 125 D CB 1.107 41.902 40.800 -0.008 0.000 1.382 125 D HN -0.246 nan 8.370 nan 0.000 0.444 126 L N 0.283 121.522 121.223 0.027 0.000 2.341 126 L HA 0.494 4.834 4.340 -0.001 0.000 0.254 126 L C 0.217 177.100 176.870 0.023 0.000 1.040 126 L CA -0.959 53.906 54.840 0.042 0.000 0.837 126 L CB 2.026 44.111 42.059 0.043 0.000 1.425 126 L HN 0.529 nan 8.230 nan 0.000 0.414 127 S N -0.893 114.824 115.700 0.028 0.000 2.584 127 S HA 0.040 4.510 4.470 -0.001 0.000 0.270 127 S C 1.129 175.731 174.600 0.003 0.000 1.346 127 S CA -0.017 58.194 58.200 0.017 0.000 1.018 127 S CB 1.297 64.512 63.200 0.024 0.000 0.899 127 S HN 0.749 nan 8.310 nan 0.000 0.542 128 S N 0.643 116.346 115.700 0.004 0.000 2.399 128 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 128 S C 1.035 175.632 174.600 -0.004 0.000 1.022 128 S CA 1.158 59.359 58.200 0.002 0.000 0.983 128 S CB -0.733 62.470 63.200 0.005 0.000 0.803 128 S HN 0.763 nan 8.310 nan 0.000 0.480 129 D N 1.781 122.177 120.400 -0.006 0.000 2.117 129 D HA 0.008 4.648 4.640 -0.001 0.000 0.198 129 D C 1.945 178.216 176.300 -0.047 0.000 0.982 129 D CA 0.812 54.802 54.000 -0.016 0.000 0.828 129 D CB -0.256 40.540 40.800 -0.006 0.000 0.967 129 D HN 0.339 nan 8.370 nan 0.000 0.464 130 I N 1.136 121.665 120.570 -0.068 0.000 2.315 130 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 130 I C 2.087 178.136 176.117 -0.114 0.000 1.117 130 I CA 0.984 62.183 61.300 -0.170 0.000 1.404 130 I CB -0.641 37.248 38.000 -0.184 0.000 1.071 130 I HN 0.021 nan 8.210 nan 0.000 0.419 131 K N 0.399 120.773 120.400 -0.044 0.000 2.097 131 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 131 K C 1.994 178.631 176.600 0.062 0.000 1.049 131 K CA 1.371 57.668 56.287 0.016 0.000 0.933 131 K CB -0.060 32.448 32.500 0.013 0.000 0.717 131 K HN 0.141 nan 8.250 nan 0.000 0.442 132 E N 1.406 121.615 120.200 0.015 0.000 2.106 132 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 132 E C 1.781 178.380 176.600 -0.001 0.000 0.984 132 E CA 1.292 57.698 56.400 0.010 0.000 0.806 132 E CB 0.091 29.789 29.700 -0.004 0.000 0.750 132 E HN 0.141 nan 8.360 nan 0.000 0.458 133 R N -0.845 119.639 120.500 -0.028 0.000 2.096 133 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 133 R C 2.239 178.538 176.300 -0.002 0.000 1.127 133 R CA 1.339 57.411 56.100 -0.047 0.000 0.968 133 R CB -0.518 29.705 30.300 -0.128 0.000 0.861 133 R HN 0.247 nan 8.270 nan 0.000 0.440 134 F N 1.452 121.320 119.950 -0.136 0.000 2.134 134 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 134 F C 2.247 178.017 175.800 -0.049 0.000 1.097 134 F CA 1.206 59.149 58.000 -0.096 0.000 1.264 134 F CB -0.379 38.556 39.000 -0.107 0.000 1.001 134 F HN -0.032 nan 8.300 nan 0.000 0.479 135 A N -0.018 122.768 122.820 -0.058 0.000 1.933 135 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 135 A C 2.140 179.633 177.584 -0.151 0.000 1.175 135 A CA 1.584 53.537 52.037 -0.140 0.000 0.628 135 A CB -0.668 18.313 19.000 -0.031 0.000 0.814 135 A HN 0.484 nan 8.150 nan 0.000 0.444 136 Q N -0.936 118.806 119.800 -0.097 0.000 2.079 136 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 136 Q C 2.098 178.044 176.000 -0.091 0.000 0.974 136 Q CA 1.344 57.101 55.803 -0.077 0.000 0.840 136 Q CB -0.630 28.080 28.738 -0.047 0.000 0.898 136 Q HN 0.603 nan 8.270 nan 0.000 0.430 137 L N 0.236 121.391 121.223 -0.114 0.000 2.093 137 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 137 L C 2.272 179.105 176.870 -0.061 0.000 1.085 137 L CA 1.504 56.305 54.840 -0.064 0.000 0.755 137 L CB -0.574 41.456 42.059 -0.048 0.000 0.904 137 L HN 0.164 nan 8.230 nan 0.000 0.435 138 C N -0.412 118.721 119.300 -0.279 0.000 2.429 138 C HA -0.167 4.293 4.460 -0.001 0.000 0.277 138 C C 2.704 177.651 174.990 -0.072 0.000 1.262 138 C CA 1.070 59.950 59.018 -0.229 0.000 1.733 138 C CB -0.873 26.630 27.740 -0.395 0.000 2.010 138 C HN 0.679 nan 8.230 nan 0.000 0.483 139 E N 1.023 121.168 120.200 -0.092 0.000 2.118 139 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 139 E C 1.795 178.357 176.600 -0.062 0.000 0.992 139 E CA 1.335 57.697 56.400 -0.062 0.000 0.804 139 E CB -0.159 29.503 29.700 -0.064 0.000 0.741 139 E HN 0.653 nan 8.360 nan 0.000 0.458 140 E N -0.783 119.369 120.200 -0.080 0.000 2.338 140 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 140 E C 1.147 177.554 176.600 -0.321 0.000 1.007 140 E CA 0.541 56.836 56.400 -0.176 0.000 0.849 140 E CB 0.062 29.645 29.700 -0.195 0.000 0.774 140 E HN 0.429 nan 8.360 nan 0.000 0.506 141 H N -1.078 117.943 119.070 -0.082 0.000 2.542 141 H HA 0.184 4.740 4.556 -0.000 0.000 0.283 141 H C 0.939 176.251 175.328 -0.027 0.000 1.059 141 H CA 0.568 56.580 56.048 -0.059 0.000 1.162 141 H CB 1.148 30.885 29.762 -0.041 0.000 1.539 141 H HN 0.259 nan 8.280 nan 0.000 0.543 142 G N 1.803 110.616 108.800 0.021 0.000 2.176 142 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 142 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 142 G C 0.065 174.977 174.900 0.021 0.000 1.024 142 G CA 0.041 45.148 45.100 0.013 0.000 0.755 142 G HN 0.354 nan 8.290 nan 0.000 0.507 143 I N 0.865 121.444 120.570 0.015 0.000 2.355 143 I HA 0.373 4.543 4.170 -0.001 0.000 0.288 143 I C 0.983 177.083 176.117 -0.029 0.000 0.999 143 I CA -0.968 60.330 61.300 -0.003 0.000 1.163 143 I CB 1.201 39.196 38.000 -0.010 0.000 1.316 143 I HN -0.032 nan 8.210 nan 0.000 0.454 144 L N 6.151 127.361 121.223 -0.021 0.000 2.467 144 L HA 0.193 4.533 4.340 -0.001 0.000 0.270 144 L C 1.667 178.521 176.870 -0.027 0.000 1.205 144 L CA -0.010 54.816 54.840 -0.023 0.000 0.828 144 L CB 0.336 42.386 42.059 -0.016 0.000 1.101 144 L HN 0.618 nan 8.230 nan 0.000 0.479 145 R N 0.854 121.339 120.500 -0.025 0.000 2.152 145 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 145 R C 1.808 178.104 176.300 -0.006 0.000 1.117 145 R CA 1.561 57.651 56.100 -0.017 0.000 0.981 145 R CB -0.116 30.177 30.300 -0.012 0.000 0.870 145 R HN 0.733 nan 8.270 nan 0.000 0.451 146 E N 0.011 120.207 120.200 -0.007 0.000 2.409 146 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 146 E C 0.444 177.042 176.600 -0.004 0.000 1.024 146 E CA 1.016 57.414 56.400 -0.004 0.000 0.861 146 E CB -0.171 29.526 29.700 -0.006 0.000 0.788 146 E HN 0.446 nan 8.360 nan 0.000 0.521 147 N N 0.473 119.169 118.700 -0.007 0.000 2.238 147 N HA 0.244 4.984 4.740 -0.001 0.000 0.222 147 N C -0.687 174.825 175.510 0.003 0.000 1.133 147 N CA -0.250 52.795 53.050 -0.009 0.000 0.854 147 N CB 0.579 39.057 38.487 -0.015 0.000 1.041 147 N HN 0.109 nan 8.380 nan 0.000 0.510 148 I N 1.832 122.411 120.570 0.016 0.000 2.362 148 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 148 I C -0.603 175.545 176.117 0.052 0.000 0.994 148 I CA -0.571 60.761 61.300 0.053 0.000 1.158 148 I CB 1.672 39.707 38.000 0.058 0.000 1.315 148 I HN -0.137 nan 8.210 nan 0.000 0.451 149 I N 5.130 125.732 120.570 0.053 0.000 2.382 149 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 149 I C -0.336 175.797 176.117 0.027 0.000 1.002 149 I CA -0.584 60.736 61.300 0.033 0.000 1.135 149 I CB 1.564 39.575 38.000 0.018 0.000 1.288 149 I HN 0.503 nan 8.210 nan 0.000 0.448 150 D N 7.363 127.781 120.400 0.031 0.000 2.317 150 D HA 0.199 4.839 4.640 -0.001 0.000 0.252 150 D C 0.216 176.540 176.300 0.039 0.000 1.174 150 D CA 0.120 54.132 54.000 0.020 0.000 0.866 150 D CB 1.359 42.173 40.800 0.024 0.000 1.127 150 D HN 0.492 nan 8.370 nan 0.000 0.467 151 L N 3.083 124.335 121.223 0.048 0.000 2.910 151 L HA 0.025 4.365 4.340 -0.001 0.000 0.252 151 L C 2.097 179.063 176.870 0.160 0.000 1.195 151 L CA -0.145 54.776 54.840 0.135 0.000 1.003 151 L CB 0.159 42.323 42.059 0.175 0.000 1.328 151 L HN 0.338 nan 8.230 nan 0.000 0.540 152 S N -1.194 114.558 115.700 0.086 0.000 2.469 152 S HA -0.086 4.384 4.470 -0.001 0.000 0.238 152 S C 1.316 175.952 174.600 0.061 0.000 0.998 152 S CA 0.806 59.049 58.200 0.072 0.000 0.957 152 S CB -0.219 63.001 63.200 0.032 0.000 0.764 152 S HN 0.456 nan 8.310 nan 0.000 0.514 153 N N 1.227 119.964 118.700 0.061 0.000 2.276 153 N HA 0.417 5.157 4.740 -0.001 0.000 0.212 153 N C 0.373 175.909 175.510 0.042 0.000 1.127 153 N CA 0.702 53.776 53.050 0.040 0.000 0.834 153 N CB 1.023 39.529 38.487 0.032 0.000 1.014 153 N HN 0.610 nan 8.380 nan 0.000 0.491 154 A N 0.212 123.074 122.820 0.070 0.000 2.554 154 A HA 0.089 4.408 4.320 -0.001 0.000 0.266 154 A C 0.692 178.212 177.584 -0.108 0.000 0.938 154 A CA -0.541 51.511 52.037 0.024 0.000 1.045 154 A CB -0.700 18.357 19.000 0.095 0.000 1.198 154 A HN 0.362 nan 8.150 nan 0.000 0.528 155 N N -0.418 118.282 118.700 -0.001 0.000 2.322 155 N HA 0.107 4.847 4.740 -0.001 0.000 0.194 155 N C 0.176 175.673 175.510 -0.021 0.000 1.126 155 N CA -0.394 52.632 53.050 -0.039 0.000 0.845 155 N CB 0.329 39.052 38.487 0.394 0.000 0.976 155 N HN 0.305 nan 8.380 nan 0.000 0.475 156 R N 0.276 120.737 120.500 -0.066 0.000 2.589 156 R HA 0.451 4.790 4.340 -0.001 0.000 0.293 156 R C -0.600 175.622 176.300 -0.130 0.000 0.963 156 R CA -0.754 55.324 56.100 -0.036 0.000 0.905 156 R CB 1.768 32.057 30.300 -0.018 0.000 1.144 156 R HN 0.084 nan 8.270 nan 0.000 0.459 157 c N 0.000 118.488 118.600 -0.186 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.196 56.329 -0.221 0.000 1.963 157 c CB 0.000 42.304 42.510 -0.343 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568