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 3fb7_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 2 I N 0.847 121.400 120.570 -0.028 0.000 2.618 2 I HA 0.053 4.223 4.170 0.001 0.000 0.284 2 I C 0.178 176.272 176.117 -0.039 0.000 1.146 2 I CA -0.153 61.130 61.300 -0.029 0.000 1.425 2 I CB 0.387 38.364 38.000 -0.040 0.000 1.383 2 I HN 0.156 nan 8.210 nan 0.000 0.562 3 L N 7.868 129.080 121.223 -0.019 0.000 2.282 3 L HA 0.391 4.731 4.340 0.001 0.000 0.288 3 L C -0.912 175.953 176.870 -0.009 0.000 1.033 3 L CA -0.390 54.444 54.840 -0.011 0.000 0.807 3 L CB 1.005 43.067 42.059 0.005 0.000 1.209 3 L HN 0.352 nan 8.230 nan 0.000 0.423 4 L N 4.975 126.189 121.223 -0.015 0.000 2.264 4 L HA 0.431 4.772 4.340 0.001 0.000 0.287 4 L C -0.010 176.873 176.870 0.021 0.000 1.039 4 L CA 0.044 54.874 54.840 -0.016 0.000 0.829 4 L CB 0.931 42.953 42.059 -0.062 0.000 1.211 4 L HN 0.590 nan 8.230 nan 0.000 0.427 5 T N 3.644 118.221 114.554 0.039 0.000 2.729 5 T HA 0.346 4.697 4.350 0.001 0.000 0.296 5 T C 0.187 174.933 174.700 0.077 0.000 0.928 5 T CA -0.361 61.772 62.100 0.055 0.000 1.045 5 T CB 0.411 69.313 68.868 0.056 0.000 0.902 5 T HN 0.373 nan 8.240 nan 0.000 0.500 6 Q N 2.347 122.196 119.800 0.081 0.000 2.425 6 Q HA 0.539 4.880 4.340 0.001 0.000 0.254 6 Q C -0.649 175.417 176.000 0.111 0.000 1.032 6 Q CA -0.445 55.428 55.803 0.115 0.000 0.798 6 Q CB 1.569 30.370 28.738 0.105 0.000 1.210 6 Q HN 0.590 nan 8.270 nan 0.000 0.491 7 S N 2.801 118.572 115.700 0.120 0.000 2.540 7 S HA 0.634 5.104 4.470 0.001 0.000 0.275 7 S C -2.459 172.198 174.600 0.095 0.000 1.123 7 S CA -1.184 57.073 58.200 0.095 0.000 0.907 7 S CB 1.273 64.514 63.200 0.069 0.000 1.081 7 S HN 0.407 nan 8.310 nan 0.000 0.476 8 P HA 0.293 nan 4.420 nan 0.000 0.273 8 P C 0.367 177.721 177.300 0.090 0.000 1.250 8 P CA -0.331 62.809 63.100 0.067 0.000 0.793 8 P CB 0.627 32.354 31.700 0.044 0.000 1.011 9 A N 1.253 124.117 122.820 0.074 0.000 2.016 9 A HA 0.138 4.458 4.320 0.001 0.000 0.217 9 A C 1.283 178.923 177.584 0.094 0.000 1.162 9 A CA 0.787 52.870 52.037 0.077 0.000 0.662 9 A CB -0.383 18.650 19.000 0.055 0.000 0.812 9 A HN 0.536 nan 8.150 nan 0.000 0.450 10 I N -0.423 120.197 120.570 0.085 0.000 2.608 10 I HA 0.441 4.612 4.170 0.001 0.000 0.295 10 I C -1.525 174.635 176.117 0.072 0.000 1.049 10 I CA -0.868 60.488 61.300 0.094 0.000 1.063 10 I CB 2.208 40.254 38.000 0.077 0.000 1.248 10 I HN -0.003 nan 8.210 nan 0.000 0.424 11 L N 3.918 125.185 121.223 0.072 0.000 2.381 11 L HA 0.452 4.793 4.340 0.001 0.000 0.274 11 L C -0.583 176.292 176.870 0.008 0.000 0.988 11 L CA -0.063 54.774 54.840 -0.005 0.000 0.824 11 L CB 1.912 43.901 42.059 -0.117 0.000 1.263 11 L HN 0.449 nan 8.230 nan 0.000 0.410 12 S N 2.956 118.656 115.700 -0.001 0.000 2.498 12 S HA 0.745 5.216 4.470 0.001 0.000 0.324 12 S C -0.703 173.890 174.600 -0.013 0.000 1.071 12 S CA -0.418 57.795 58.200 0.022 0.000 1.113 12 S CB 1.508 64.736 63.200 0.046 0.000 0.976 12 S HN 0.420 nan 8.310 nan 0.000 0.462 13 V N 3.190 123.092 119.914 -0.020 0.000 3.001 13 V HA 0.671 4.792 4.120 0.001 0.000 0.314 13 V C -0.366 175.710 176.094 -0.031 0.000 1.099 13 V CA -0.523 61.748 62.300 -0.047 0.000 0.989 13 V CB 2.542 34.308 31.823 -0.095 0.000 1.040 13 V HN 0.796 nan 8.190 nan 0.000 0.434 14 S N 4.830 120.507 115.700 -0.039 0.000 2.585 14 S HA 0.546 5.016 4.470 0.001 0.000 0.277 14 S C -2.602 171.967 174.600 -0.051 0.000 1.241 14 S CA -0.846 57.332 58.200 -0.037 0.000 1.041 14 S CB 1.337 64.519 63.200 -0.030 0.000 0.987 14 S HN 0.730 nan 8.310 nan 0.000 0.512 15 P HA 0.077 nan 4.420 nan 0.000 0.270 15 P C 1.146 178.411 177.300 -0.057 0.000 1.216 15 P CA 1.014 64.079 63.100 -0.058 0.000 0.788 15 P CB 0.093 31.758 31.700 -0.059 0.000 0.883 16 G N -0.411 108.351 108.800 -0.062 0.000 2.284 16 G HA2 -0.357 3.604 3.960 0.001 0.000 0.268 16 G HA3 -0.357 3.604 3.960 0.001 0.000 0.268 16 G C 0.486 175.343 174.900 -0.071 0.000 0.980 16 G CA 0.669 45.731 45.100 -0.063 0.000 0.631 16 G HN 0.635 nan 8.290 nan 0.000 0.548 17 E N 0.023 120.179 120.200 -0.074 0.000 2.416 17 E HA 0.433 4.784 4.350 0.001 0.000 0.254 17 E C 0.692 177.228 176.600 -0.106 0.000 1.241 17 E CA -0.729 55.622 56.400 -0.082 0.000 0.969 17 E CB 0.325 29.978 29.700 -0.078 0.000 0.999 17 E HN 0.366 nan 8.360 nan 0.000 0.481 18 R N 0.989 121.421 120.500 -0.113 0.000 2.407 18 R HA 0.439 4.779 4.340 0.001 0.000 0.303 18 R C -1.472 174.723 176.300 -0.175 0.000 0.981 18 R CA -0.528 55.489 56.100 -0.138 0.000 0.905 18 R CB 1.492 31.723 30.300 -0.114 0.000 1.099 18 R HN 0.284 nan 8.270 nan 0.000 0.459 19 V N 2.654 122.425 119.914 -0.237 0.000 2.823 19 V HA 0.567 4.688 4.120 0.001 0.000 0.312 19 V C -1.266 174.575 176.094 -0.422 0.000 1.072 19 V CA -0.365 61.724 62.300 -0.352 0.000 0.937 19 V CB 2.606 34.153 31.823 -0.459 0.000 1.013 19 V HN 0.893 nan 8.190 nan 0.000 0.430 20 S N 5.495 120.916 115.700 -0.464 0.000 2.647 20 S HA 0.691 5.162 4.470 0.001 0.000 0.300 20 S C -1.168 173.198 174.600 -0.391 0.000 1.129 20 S CA -0.270 57.718 58.200 -0.354 0.000 1.029 20 S CB 1.088 64.188 63.200 -0.166 0.000 1.007 20 S HN 0.505 nan 8.310 nan 0.000 0.484 21 F N 2.079 121.936 119.950 -0.155 0.000 2.421 21 F HA 0.622 5.149 4.527 0.001 0.000 0.337 21 F C 0.956 176.819 175.800 0.106 0.000 1.105 21 F CA -0.744 57.231 58.000 -0.041 0.000 1.049 21 F CB 1.399 40.354 39.000 -0.074 0.000 1.139 21 F HN 0.480 nan 8.300 nan 0.000 0.479 22 S N 1.879 117.795 115.700 0.361 0.000 2.503 22 S HA 0.689 5.160 4.470 0.001 0.000 0.301 22 S C -1.112 173.723 174.600 0.391 0.000 1.087 22 S CA -0.743 57.673 58.200 0.359 0.000 1.042 22 S CB 1.593 64.913 63.200 0.200 0.000 1.043 22 S HN 0.919 nan 8.310 nan 0.000 0.489 23 c N 4.201 123.044 118.600 0.406 0.000 2.397 23 c HA 0.757 5.328 4.570 0.001 0.000 0.325 23 c C -0.386 173.861 174.090 0.262 0.000 1.201 23 c CA -0.503 55.977 56.329 0.250 0.000 1.377 23 c CB 0.403 42.945 42.510 0.053 0.000 2.038 23 c HN 1.133 nan 8.230 nan 0.000 0.457 24 R N 4.639 125.240 120.500 0.169 0.000 2.387 24 R HA 0.728 5.069 4.340 0.001 0.000 0.314 24 R C -0.271 176.100 176.300 0.119 0.000 0.958 24 R CA -0.154 56.038 56.100 0.155 0.000 0.846 24 R CB 1.465 31.825 30.300 0.100 0.000 1.147 24 R HN 0.914 nan 8.270 nan 0.000 0.447 25 A N 2.221 125.132 122.820 0.152 0.000 2.316 25 A HA 0.227 4.547 4.320 0.001 0.000 0.284 25 A C 0.934 178.556 177.584 0.064 0.000 1.115 25 A CA -0.269 51.827 52.037 0.098 0.000 0.812 25 A CB 0.968 20.056 19.000 0.146 0.000 1.064 25 A HN 0.970 nan 8.150 nan 0.000 0.489 26 S N 0.579 116.302 115.700 0.038 0.000 2.555 26 S HA 0.066 4.537 4.470 0.001 0.000 0.230 26 S C 0.465 175.084 174.600 0.032 0.000 0.978 26 S CA 0.868 59.087 58.200 0.030 0.000 0.934 26 S CB -0.579 62.633 63.200 0.020 0.000 0.766 26 S HN 0.905 nan 8.310 nan 0.000 0.533 27 Q N -0.584 119.240 119.800 0.040 0.000 2.578 27 Q HA 0.527 4.868 4.340 0.001 0.000 0.284 27 Q C -1.088 174.947 176.000 0.057 0.000 0.960 27 Q CA -0.847 54.981 55.803 0.040 0.000 0.809 27 Q CB 0.899 29.656 28.738 0.033 0.000 1.462 27 Q HN -0.029 nan 8.270 nan 0.000 0.392 28 S N 0.973 116.704 115.700 0.051 0.000 2.544 28 S HA 0.167 4.638 4.470 0.001 0.000 0.290 28 S C 0.563 175.212 174.600 0.081 0.000 1.276 28 S CA -0.103 58.136 58.200 0.064 0.000 1.075 28 S CB -0.261 62.964 63.200 0.043 0.000 0.849 28 S HN 0.595 nan 8.310 nan 0.000 0.494 29 I N 2.618 123.266 120.570 0.129 0.000 3.966 29 I HA 0.480 4.651 4.170 0.001 0.000 0.324 29 I C 1.088 177.288 176.117 0.138 0.000 1.517 29 I CA -0.331 61.031 61.300 0.103 0.000 1.117 29 I CB -0.468 37.558 38.000 0.043 0.000 1.190 29 I HN 0.829 nan 8.210 nan 0.000 0.466 30 G N 3.147 112.043 108.800 0.160 0.000 2.620 30 G HA2 -0.411 3.550 3.960 0.001 0.000 0.315 30 G HA3 -0.411 3.550 3.960 0.001 0.000 0.315 30 G C 0.690 175.754 174.900 0.273 0.000 1.179 30 G CA 1.269 46.464 45.100 0.159 0.000 0.971 30 G HN 0.720 nan 8.290 nan 0.000 0.544 31 T N -2.696 111.996 114.554 0.231 0.000 3.275 31 T HA 0.422 4.773 4.350 0.001 0.000 0.298 31 T C 0.104 174.845 174.700 0.068 0.000 0.988 31 T CA 0.860 63.131 62.100 0.285 0.000 0.936 31 T CB 0.642 69.671 68.868 0.268 0.000 1.159 31 T HN 0.321 nan 8.240 nan 0.000 0.519 32 D N 1.847 122.208 120.400 -0.065 0.000 2.977 32 D HA 0.294 4.934 4.640 0.001 0.000 0.241 32 D C -0.304 175.501 176.300 -0.825 0.000 1.206 32 D CA -0.068 53.734 54.000 -0.330 0.000 0.902 32 D CB -0.102 40.593 40.800 -0.176 0.000 1.131 32 D HN 0.416 nan 8.370 nan 0.000 0.447 33 I N 0.831 120.828 120.570 -0.955 0.000 2.530 33 I HA 0.211 4.382 4.170 0.001 0.000 0.297 33 I C -0.740 174.741 176.117 -1.059 0.000 1.011 33 I CA -0.662 59.948 61.300 -1.150 0.000 1.107 33 I CB 1.227 38.291 38.000 -1.560 0.000 1.285 33 I HN 0.019 nan 8.210 nan 0.000 0.436 34 H N 4.540 123.267 119.070 -0.571 0.000 2.717 34 H HA 0.328 4.885 4.556 0.001 0.000 0.366 34 H C -1.667 173.378 175.328 -0.471 0.000 1.132 34 H CA -0.635 55.145 56.048 -0.447 0.000 1.180 34 H CB 1.032 30.535 29.762 -0.432 0.000 1.678 34 H HN 0.545 nan 8.280 nan 0.000 0.537 35 W N 1.678 122.841 121.300 -0.228 0.000 2.520 35 W HA 0.456 5.116 4.660 0.001 0.000 0.323 35 W C -0.789 175.470 176.519 -0.434 0.000 1.062 35 W CA -0.468 56.773 57.345 -0.173 0.000 1.215 35 W CB 0.991 30.408 29.460 -0.071 0.000 1.340 35 W HN 0.397 nan 8.180 nan 0.000 0.516 36 Y N 1.109 121.587 120.300 0.296 0.000 2.462 36 Y HA 0.355 4.905 4.550 0.001 0.000 0.346 36 Y C -0.016 175.915 175.900 0.052 0.000 0.976 36 Y CA -1.416 56.762 58.100 0.130 0.000 1.044 36 Y CB 1.978 40.491 38.460 0.089 0.000 1.230 36 Y HN 0.303 nan 8.280 nan 0.000 0.455 37 Q N 2.530 122.349 119.800 0.032 0.000 2.309 37 Q HA 0.450 4.791 4.340 0.001 0.000 0.264 37 Q C -1.517 174.403 176.000 -0.132 0.000 1.008 37 Q CA -0.898 54.752 55.803 -0.254 0.000 0.853 37 Q CB 2.041 30.567 28.738 -0.353 0.000 1.314 37 Q HN 0.831 nan 8.270 nan 0.000 0.448 38 Q N 3.720 123.415 119.800 -0.175 0.000 2.350 38 Q HA 0.336 4.676 4.340 0.001 0.000 0.255 38 Q C -1.390 174.558 176.000 -0.087 0.000 0.951 38 Q CA -0.421 55.336 55.803 -0.077 0.000 0.751 38 Q CB 1.329 30.072 28.738 0.008 0.000 1.296 38 Q HN 0.626 nan 8.270 nan 0.000 0.453 39 R N 1.194 121.650 120.500 -0.074 0.000 2.528 39 R HA 0.324 4.664 4.340 0.001 0.000 0.271 39 R C -0.213 176.071 176.300 -0.027 0.000 1.056 39 R CA -0.524 55.546 56.100 -0.049 0.000 1.117 39 R CB 0.787 31.064 30.300 -0.038 0.000 1.085 39 R HN 0.517 nan 8.270 nan 0.000 0.530 40 T N 4.009 118.555 114.554 -0.013 0.000 2.709 40 T HA -0.090 4.261 4.350 0.001 0.000 0.269 40 T C 0.447 175.140 174.700 -0.012 0.000 1.008 40 T CA 0.701 62.799 62.100 -0.003 0.000 1.194 40 T CB -0.343 68.526 68.868 0.002 0.000 0.986 40 T HN 0.673 nan 8.240 nan 0.000 0.508 41 N N -0.043 118.650 118.700 -0.012 0.000 2.878 41 N HA -0.134 4.607 4.740 0.001 0.000 0.247 41 N C 0.458 175.951 175.510 -0.029 0.000 1.021 41 N CA 1.358 54.397 53.050 -0.019 0.000 0.873 41 N CB -1.476 37.003 38.487 -0.014 0.000 1.128 41 N HN 0.785 nan 8.380 nan 0.000 0.571 42 G N -0.597 108.182 108.800 -0.034 0.000 2.613 42 G HA2 0.675 4.635 3.960 0.001 0.000 0.303 42 G HA3 0.675 4.635 3.960 0.001 0.000 0.303 42 G C 0.022 174.889 174.900 -0.055 0.000 1.312 42 G CA 0.267 45.343 45.100 -0.041 0.000 1.036 42 G HN 0.260 nan 8.290 nan 0.000 0.513 43 S N -0.415 115.250 115.700 -0.058 0.000 2.690 43 S HA 0.685 5.156 4.470 0.001 0.000 0.291 43 S C -2.801 171.751 174.600 -0.079 0.000 1.138 43 S CA -1.229 56.923 58.200 -0.079 0.000 1.013 43 S CB 1.713 64.873 63.200 -0.067 0.000 1.053 43 S HN 0.341 nan 8.310 nan 0.000 0.539 44 P HA 0.339 nan 4.420 nan 0.000 0.270 44 P C -0.768 176.551 177.300 0.031 0.000 1.223 44 P CA -0.295 62.762 63.100 -0.071 0.000 0.785 44 P CB 0.354 31.922 31.700 -0.221 0.000 0.923 45 R N 2.170 122.731 120.500 0.102 0.000 2.502 45 R HA 0.371 4.712 4.340 0.001 0.000 0.298 45 R C -1.151 175.186 176.300 0.061 0.000 1.018 45 R CA -0.947 55.194 56.100 0.069 0.000 0.899 45 R CB 0.444 30.729 30.300 -0.026 0.000 1.181 45 R HN 0.295 nan 8.270 nan 0.000 0.444 46 L N 5.390 126.631 121.223 0.029 0.000 2.628 46 L HA 0.000 4.341 4.340 0.001 0.000 0.274 46 L C -0.100 176.643 176.870 -0.210 0.000 1.209 46 L CA 0.928 55.623 54.840 -0.241 0.000 0.930 46 L CB 0.466 42.411 42.059 -0.190 0.000 1.183 46 L HN 0.881 nan 8.230 nan 0.000 0.492 47 L N 5.283 126.359 121.223 -0.245 0.000 2.349 47 L HA 0.300 4.641 4.340 0.001 0.000 0.200 47 L C 0.077 176.869 176.870 -0.129 0.000 1.064 47 L CA 0.104 54.804 54.840 -0.235 0.000 0.821 47 L CB 0.205 42.101 42.059 -0.272 0.000 1.027 47 L HN 0.456 nan 8.230 nan 0.000 0.476 48 I N 0.504 121.046 120.570 -0.046 0.000 2.722 48 I HA 0.249 4.419 4.170 0.001 0.000 0.295 48 I C -0.901 175.250 176.117 0.058 0.000 1.161 48 I CA -0.474 60.858 61.300 0.053 0.000 1.032 48 I CB 2.183 40.266 38.000 0.138 0.000 1.244 48 I HN 0.126 nan 8.210 nan 0.000 0.421 49 K N 3.965 124.415 120.400 0.084 0.000 2.328 49 K HA 0.538 4.859 4.320 0.001 0.000 0.246 49 K C -0.909 175.855 176.600 0.272 0.000 0.955 49 K CA -0.579 55.763 56.287 0.091 0.000 0.817 49 K CB 1.718 34.192 32.500 -0.044 0.000 1.208 49 K HN 0.481 nan 8.250 nan 0.000 0.432 50 Y N 0.994 121.523 120.300 0.381 0.000 3.491 50 Y HA -0.372 4.179 4.550 0.001 0.000 0.215 50 Y C 1.026 176.994 175.900 0.114 0.000 1.219 50 Y CA 1.117 59.310 58.100 0.155 0.000 1.485 50 Y CB -2.193 36.346 38.460 0.131 0.000 1.450 50 Y HN 1.077 nan 8.280 nan 0.000 0.603 51 A N -1.984 120.944 122.820 0.180 0.000 2.624 51 A HA -0.420 3.901 4.320 0.001 0.000 0.235 51 A C 1.782 179.542 177.584 0.294 0.000 0.588 51 A CA 2.939 55.149 52.037 0.289 0.000 1.172 51 A CB -2.191 17.033 19.000 0.372 0.000 1.370 51 A HN 1.430 nan 8.150 nan 0.000 0.695 52 S N -1.113 114.729 115.700 0.237 0.000 2.727 52 S HA 0.297 4.768 4.470 0.001 0.000 0.249 52 S C 0.269 174.956 174.600 0.145 0.000 1.079 52 S CA 0.657 58.961 58.200 0.174 0.000 0.912 52 S CB -0.133 63.152 63.200 0.143 0.000 0.861 52 S HN 0.660 nan 8.310 nan 0.000 0.484 53 E N 3.085 123.384 120.200 0.164 0.000 2.652 53 E HA 0.151 4.501 4.350 0.001 0.000 0.255 53 E C -0.207 176.458 176.600 0.108 0.000 0.952 53 E CA 0.080 56.559 56.400 0.132 0.000 0.947 53 E CB 0.406 30.206 29.700 0.167 0.000 0.912 53 E HN 0.428 nan 8.360 nan 0.000 0.489 54 S N 2.824 118.571 115.700 0.078 0.000 2.633 54 S HA 0.346 4.817 4.470 0.001 0.000 0.257 54 S C 0.352 174.978 174.600 0.043 0.000 1.265 54 S CA -0.427 57.809 58.200 0.061 0.000 0.980 54 S CB 0.616 63.849 63.200 0.055 0.000 1.017 54 S HN 0.327 nan 8.310 nan 0.000 0.577 55 I N 0.976 121.561 120.570 0.026 0.000 2.722 55 I HA 0.250 4.420 4.170 0.001 0.000 0.295 55 I C 0.077 176.200 176.117 0.010 0.000 1.161 55 I CA -0.551 60.753 61.300 0.007 0.000 1.032 55 I CB 1.854 39.838 38.000 -0.026 0.000 1.244 55 I HN 0.756 nan 8.210 nan 0.000 0.421 56 S N 2.497 118.202 115.700 0.009 0.000 2.549 56 S HA 0.553 5.024 4.470 0.001 0.000 0.279 56 S C 0.946 175.550 174.600 0.007 0.000 1.321 56 S CA 0.547 58.755 58.200 0.012 0.000 1.054 56 S CB 1.228 64.435 63.200 0.011 0.000 0.899 56 S HN 1.515 nan 8.310 nan 0.000 0.497 57 G N 1.922 110.732 108.800 0.015 0.000 2.176 57 G HA2 -0.160 3.801 3.960 0.001 0.000 0.232 57 G HA3 -0.160 3.801 3.960 0.001 0.000 0.232 57 G C -0.145 174.767 174.900 0.020 0.000 0.986 57 G CA 0.001 45.110 45.100 0.014 0.000 0.643 57 G HN 0.705 nan 8.290 nan 0.000 0.522 58 I N 1.419 122.007 120.570 0.030 0.000 2.406 58 I HA 0.364 4.535 4.170 0.001 0.000 0.290 58 I C -1.869 174.335 176.117 0.145 0.000 0.999 58 I CA -2.819 58.514 61.300 0.054 0.000 1.124 58 I CB 0.947 38.937 38.000 -0.017 0.000 1.289 58 I HN -0.169 nan 8.210 nan 0.000 0.441 59 P HA -0.029 nan 4.420 nan 0.000 0.264 59 P C 0.829 178.249 177.300 0.201 0.000 1.173 59 P CA 0.267 63.496 63.100 0.215 0.000 0.761 59 P CB 0.454 32.307 31.700 0.255 0.000 0.794 60 S N 1.978 117.734 115.700 0.094 0.000 2.660 60 S HA -0.051 4.420 4.470 0.001 0.000 0.223 60 S C 1.603 176.214 174.600 0.018 0.000 0.963 60 S CA 0.060 58.298 58.200 0.063 0.000 0.932 60 S CB -0.449 62.771 63.200 0.032 0.000 0.775 60 S HN 0.420 nan 8.310 nan 0.000 0.531 61 R N -0.045 120.439 120.500 -0.028 0.000 2.148 61 R HA 0.156 4.496 4.340 0.001 0.000 0.223 61 R C -0.591 175.544 176.300 -0.275 0.000 1.088 61 R CA 0.513 56.494 56.100 -0.198 0.000 0.985 61 R CB -0.013 30.087 30.300 -0.334 0.000 0.880 61 R HN 0.426 nan 8.270 nan 0.000 0.451 62 F N 0.774 120.716 119.950 -0.013 0.000 2.410 62 F HA 0.209 4.737 4.527 0.001 0.000 0.348 62 F C 0.384 176.160 175.800 -0.041 0.000 1.106 62 F CA -0.106 57.875 58.000 -0.031 0.000 1.163 62 F CB 1.664 40.657 39.000 -0.013 0.000 1.129 62 F HN -0.035 nan 8.300 nan 0.000 0.516 63 S N 1.333 117.099 115.700 0.110 0.000 2.579 63 S HA 0.928 5.398 4.470 0.001 0.000 0.272 63 S C -0.720 173.877 174.600 -0.005 0.000 1.141 63 S CA -0.762 57.468 58.200 0.049 0.000 0.843 63 S CB 1.702 64.914 63.200 0.020 0.000 1.122 63 S HN 0.909 nan 8.310 nan 0.000 0.468 64 G N 0.067 108.886 108.800 0.032 0.000 2.569 64 G HA2 0.759 4.720 3.960 0.001 0.000 0.300 64 G HA3 0.759 4.720 3.960 0.001 0.000 0.300 64 G C -1.191 173.778 174.900 0.114 0.000 1.269 64 G CA -0.872 44.262 45.100 0.057 0.000 0.959 64 G HN 1.049 nan 8.290 nan 0.000 0.478 65 S N -1.731 114.074 115.700 0.175 0.000 2.588 65 S HA 0.921 5.391 4.470 0.001 0.000 0.269 65 S C -0.070 174.641 174.600 0.184 0.000 1.157 65 S CA 0.061 58.347 58.200 0.144 0.000 0.824 65 S CB 1.679 64.923 63.200 0.073 0.000 1.126 65 S HN 2.399 nan 8.310 nan 0.000 0.464 66 G N 0.794 109.635 108.800 0.068 0.000 2.570 66 G HA2 0.391 4.351 3.960 0.001 0.000 0.686 66 G HA3 0.391 4.351 3.960 0.001 0.000 0.686 66 G C -0.826 173.954 174.900 -0.201 0.000 1.257 66 G CA -0.306 44.716 45.100 -0.130 0.000 0.846 66 G HN 1.894 nan 8.290 nan 0.000 0.627 67 S N -0.751 114.660 115.700 -0.483 0.000 2.543 67 S HA 0.957 5.427 4.470 0.001 0.000 0.274 67 S C 0.836 175.218 174.600 -0.363 0.000 1.149 67 S CA 0.717 58.740 58.200 -0.295 0.000 0.866 67 S CB 1.427 64.600 63.200 -0.044 0.000 1.111 67 S HN 3.098 nan 8.310 nan 0.000 0.457 68 G N 1.840 110.571 108.800 -0.115 0.000 4.315 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.280 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.280 68 G C 0.767 175.682 174.900 0.025 0.000 1.649 68 G CA 1.037 46.116 45.100 -0.036 0.000 1.108 68 G HN 2.234 nan 8.290 nan 0.000 0.667 69 T N -2.616 111.867 114.554 -0.118 0.000 3.041 69 T HA 0.416 4.767 4.350 0.001 0.000 0.276 69 T C -0.127 174.541 174.700 -0.053 0.000 0.948 69 T CA 0.938 63.054 62.100 0.027 0.000 0.885 69 T CB 0.927 69.811 68.868 0.027 0.000 1.175 69 T HN 0.455 nan 8.240 nan 0.000 0.529 70 D N 0.994 121.161 120.400 -0.388 0.000 2.481 70 D HA 0.516 5.157 4.640 0.001 0.000 0.246 70 D C -1.522 174.474 176.300 -0.507 0.000 1.109 70 D CA -0.241 53.605 54.000 -0.257 0.000 0.845 70 D CB 1.501 42.215 40.800 -0.144 0.000 1.160 70 D HN 0.211 nan 8.370 nan 0.000 0.534 71 F N 0.359 120.387 119.950 0.130 0.000 2.551 71 F HA 0.395 4.922 4.527 0.001 0.000 0.316 71 F C 0.521 176.518 175.800 0.330 0.000 1.089 71 F CA -0.598 57.534 58.000 0.221 0.000 0.915 71 F CB 2.316 41.460 39.000 0.240 0.000 1.186 71 F HN -0.100 nan 8.300 nan 0.000 0.456 72 T N 3.540 118.365 114.554 0.452 0.000 2.881 72 T HA 0.514 4.865 4.350 0.001 0.000 0.290 72 T C -1.461 173.264 174.700 0.041 0.000 1.000 72 T CA -0.463 61.797 62.100 0.267 0.000 0.978 72 T CB 1.613 70.547 68.868 0.111 0.000 0.997 72 T HN 0.429 nan 8.240 nan 0.000 0.443 73 L N 2.844 123.858 121.223 -0.347 0.000 2.295 73 L HA 0.783 5.124 4.340 0.001 0.000 0.285 73 L C -0.265 176.471 176.870 -0.222 0.000 1.035 73 L CA 0.238 54.634 54.840 -0.739 0.000 0.806 73 L CB 1.423 42.368 42.059 -1.856 0.000 1.214 73 L HN 0.579 nan 8.230 nan 0.000 0.426 74 S N 4.846 120.462 115.700 -0.140 0.000 2.607 74 S HA 0.770 5.241 4.470 0.001 0.000 0.303 74 S C -0.773 173.759 174.600 -0.114 0.000 1.086 74 S CA -0.526 57.612 58.200 -0.103 0.000 0.995 74 S CB 1.366 64.508 63.200 -0.096 0.000 1.084 74 S HN 0.537 nan 8.310 nan 0.000 0.507 75 I N 2.608 123.059 120.570 -0.197 0.000 2.512 75 I HA 0.329 4.499 4.170 0.001 0.000 0.287 75 I C -1.108 174.854 176.117 -0.257 0.000 1.069 75 I CA -0.690 60.407 61.300 -0.339 0.000 1.056 75 I CB 2.076 39.849 38.000 -0.378 0.000 1.229 75 I HN 0.415 nan 8.210 nan 0.000 0.429 76 N N 3.750 122.306 118.700 -0.240 0.000 2.439 76 N HA 0.291 5.032 4.740 0.001 0.000 0.249 76 N C -0.275 175.139 175.510 -0.160 0.000 1.003 76 N CA 0.452 53.403 53.050 -0.165 0.000 0.942 76 N CB 0.992 39.406 38.487 -0.122 0.000 1.115 76 N HN 0.617 nan 8.380 nan 0.000 0.505 77 S N 1.310 116.928 115.700 -0.136 0.000 3.823 77 S HA -0.133 4.338 4.470 0.001 0.000 0.560 77 S C -0.039 174.484 174.600 -0.129 0.000 0.724 77 S CA -0.271 57.862 58.200 -0.113 0.000 1.394 77 S CB -1.469 61.675 63.200 -0.092 0.000 0.856 77 S HN 0.259 nan 8.310 nan 0.000 0.768 78 V N 3.783 123.622 119.914 -0.126 0.000 3.566 78 V HA 0.533 4.653 4.120 0.001 0.000 0.301 78 V C 0.736 176.787 176.094 -0.071 0.000 1.105 78 V CA 1.082 63.317 62.300 -0.109 0.000 1.142 78 V CB 0.842 32.612 31.823 -0.088 0.000 1.107 78 V HN 0.985 nan 8.190 nan 0.000 0.481 79 E N -0.862 119.315 120.200 -0.038 0.000 2.389 79 E HA 0.267 4.617 4.350 0.001 0.000 0.281 79 E C 0.156 176.754 176.600 -0.003 0.000 1.072 79 E CA -0.176 56.207 56.400 -0.028 0.000 0.845 79 E CB 0.837 30.519 29.700 -0.031 0.000 1.239 79 E HN 0.221 nan 8.360 nan 0.000 0.434 80 S N 0.933 116.621 115.700 -0.020 0.000 2.429 80 S HA -0.392 4.079 4.470 0.001 0.000 0.251 80 S C 1.526 176.131 174.600 0.008 0.000 1.104 80 S CA 2.455 60.642 58.200 -0.022 0.000 1.130 80 S CB -0.694 62.479 63.200 -0.045 0.000 1.000 80 S HN 0.777 nan 8.310 nan 0.000 0.449 81 E N 0.974 121.188 120.200 0.023 0.000 2.333 81 E HA -0.160 4.190 4.350 0.001 0.000 0.198 81 E C 0.710 177.374 176.600 0.106 0.000 1.007 81 E CA 1.275 57.705 56.400 0.049 0.000 0.845 81 E CB -0.175 29.556 29.700 0.052 0.000 0.766 81 E HN 0.386 nan 8.360 nan 0.000 0.507 82 D N 0.814 121.297 120.400 0.137 0.000 2.340 82 D HA 0.094 4.735 4.640 0.001 0.000 0.220 82 D C 0.363 176.836 176.300 0.288 0.000 1.039 82 D CA 0.161 54.319 54.000 0.263 0.000 0.866 82 D CB 0.131 41.068 40.800 0.229 0.000 0.913 82 D HN 0.314 nan 8.370 nan 0.000 0.523 83 I N 1.593 122.262 120.570 0.164 0.000 2.578 83 I HA 0.188 4.358 4.170 0.001 0.000 0.286 83 I C 0.674 176.862 176.117 0.119 0.000 1.126 83 I CA 0.053 61.444 61.300 0.151 0.000 1.380 83 I CB 0.249 38.285 38.000 0.059 0.000 1.408 83 I HN -0.101 nan 8.210 nan 0.000 0.532 84 A N 6.235 129.151 122.820 0.160 0.000 2.809 84 A HA 0.496 4.817 4.320 0.001 0.000 0.310 84 A C -1.320 176.252 177.584 -0.020 0.000 1.138 84 A CA -0.817 51.211 52.037 -0.014 0.000 0.610 84 A CB 1.085 19.957 19.000 -0.212 0.000 1.432 84 A HN 0.646 nan 8.150 nan 0.000 0.597 85 N N -0.332 118.259 118.700 -0.182 0.000 2.392 85 N HA 0.596 5.337 4.740 0.001 0.000 0.283 85 N C -2.017 173.269 175.510 -0.372 0.000 1.003 85 N CA -0.105 52.853 53.050 -0.154 0.000 0.892 85 N CB 1.290 39.736 38.487 -0.067 0.000 1.193 85 N HN 0.475 nan 8.380 nan 0.000 0.487 86 Y N 1.825 121.966 120.300 -0.265 0.000 2.360 86 Y HA 0.398 4.949 4.550 0.001 0.000 0.337 86 Y C -0.660 175.100 175.900 -0.234 0.000 1.039 86 Y CA -0.450 57.524 58.100 -0.210 0.000 1.109 86 Y CB 0.827 38.956 38.460 -0.552 0.000 1.201 86 Y HN 0.423 nan 8.280 nan 0.000 0.458 87 Y N 1.144 121.601 120.300 0.262 0.000 2.536 87 Y HA 0.611 5.162 4.550 0.001 0.000 0.347 87 Y C -0.160 175.797 175.900 0.094 0.000 1.000 87 Y CA -1.413 56.791 58.100 0.173 0.000 1.051 87 Y CB 1.637 40.151 38.460 0.090 0.000 1.259 87 Y HN 0.727 nan 8.280 nan 0.000 0.468 88 c N 1.334 119.906 118.600 -0.047 0.000 2.493 88 c HA 0.836 5.406 4.570 0.001 0.000 0.326 88 c C -0.884 173.109 174.090 -0.162 0.000 1.200 88 c CA -0.699 55.301 56.329 -0.548 0.000 1.739 88 c CB 1.480 43.314 42.510 -1.127 0.000 2.300 88 c HN 0.847 nan 8.230 nan 0.000 0.500 89 Q N 1.928 121.569 119.800 -0.264 0.000 2.315 89 Q HA 0.519 4.859 4.340 0.001 0.000 0.273 89 Q C -1.611 174.081 176.000 -0.513 0.000 1.053 89 Q CA 0.006 55.597 55.803 -0.353 0.000 0.817 89 Q CB 2.452 31.052 28.738 -0.231 0.000 1.326 89 Q HN 1.009 nan 8.270 nan 0.000 0.423 90 Q N 0.752 120.226 119.800 -0.544 0.000 2.306 90 Q HA 0.614 4.954 4.340 0.001 0.000 0.265 90 Q C -0.621 175.026 176.000 -0.589 0.000 1.022 90 Q CA -0.538 54.920 55.803 -0.575 0.000 0.853 90 Q CB 1.909 30.390 28.738 -0.428 0.000 1.327 90 Q HN 0.515 nan 8.270 nan 0.000 0.449 91 S N 0.340 115.676 115.700 -0.606 0.000 2.809 91 S HA 0.199 4.670 4.470 0.001 0.000 0.248 91 S C 0.235 174.765 174.600 -0.117 0.000 1.071 91 S CA -0.181 57.648 58.200 -0.617 0.000 1.059 91 S CB -0.310 62.378 63.200 -0.852 0.000 0.923 91 S HN 0.687 nan 8.310 nan 0.000 0.516 92 N N 2.093 120.743 118.700 -0.084 0.000 2.132 92 N HA 0.101 4.842 4.740 0.001 0.000 0.187 92 N C 0.436 176.010 175.510 0.105 0.000 1.038 92 N CA 0.940 54.001 53.050 0.018 0.000 0.846 92 N CB 0.213 38.695 38.487 -0.007 0.000 1.012 92 N HN 0.393 nan 8.380 nan 0.000 0.429 93 R N -1.347 119.220 120.500 0.112 0.000 2.803 93 R HA 0.252 4.593 4.340 0.001 0.000 0.276 93 R C -1.525 174.905 176.300 0.216 0.000 0.978 93 R CA -0.891 55.305 56.100 0.160 0.000 0.939 93 R CB 1.292 31.656 30.300 0.106 0.000 1.179 93 R HN 0.174 nan 8.270 nan 0.000 0.472 94 W N 4.918 126.254 121.300 0.061 0.000 2.202 94 W HA 0.303 4.964 4.660 0.001 0.000 0.332 94 W C -1.847 174.663 176.519 -0.014 0.000 1.263 94 W CA -1.005 56.337 57.345 -0.005 0.000 1.223 94 W CB 0.735 30.154 29.460 -0.070 0.000 1.128 94 W HN 0.359 nan 8.180 nan 0.000 0.573 95 P HA 0.271 nan 4.420 nan 0.000 0.290 95 P C -0.785 176.136 177.300 -0.631 0.000 1.275 95 P CA -0.385 61.703 63.100 -1.687 0.000 0.841 95 P CB 0.857 31.221 31.700 -2.227 0.000 1.042 96 F N 0.913 120.493 119.950 -0.617 0.000 2.650 96 F HA 0.046 4.574 4.527 0.001 0.000 0.355 96 F C 1.541 177.042 175.800 -0.498 0.000 1.163 96 F CA 0.311 58.036 58.000 -0.458 0.000 1.374 96 F CB 0.299 39.050 39.000 -0.415 0.000 1.065 96 F HN 0.363 nan 8.300 nan 0.000 0.616 97 T N -0.597 113.761 114.554 -0.326 0.000 2.883 97 T HA 0.666 5.017 4.350 0.001 0.000 0.296 97 T C -1.078 173.308 174.700 -0.523 0.000 1.117 97 T CA -0.916 60.977 62.100 -0.344 0.000 1.006 97 T CB 2.018 70.774 68.868 -0.187 0.000 1.191 97 T HN 0.253 nan 8.240 nan 0.000 0.508 98 F N -0.095 119.799 119.950 -0.093 0.000 2.556 98 F HA 0.737 5.265 4.527 0.001 0.000 0.327 98 F C 1.063 176.850 175.800 -0.023 0.000 1.059 98 F CA -0.580 57.373 58.000 -0.077 0.000 0.953 98 F CB 1.887 40.824 39.000 -0.103 0.000 1.227 98 F HN 1.029 nan 8.300 nan 0.000 0.478 99 G N -0.076 108.887 108.800 0.273 0.000 2.507 99 G HA2 0.374 4.334 3.960 0.001 0.000 0.271 99 G HA3 0.374 4.334 3.960 0.001 0.000 0.271 99 G C 0.484 175.524 174.900 0.234 0.000 1.189 99 G CA -0.279 44.918 45.100 0.162 0.000 0.859 99 G HN 0.709 nan 8.290 nan 0.000 0.542 100 S N -0.233 115.547 115.700 0.133 0.000 2.419 100 S HA 0.294 4.765 4.470 0.001 0.000 0.233 100 S C 1.316 175.958 174.600 0.069 0.000 1.016 100 S CA 0.597 58.869 58.200 0.121 0.000 0.974 100 S CB -0.494 62.750 63.200 0.074 0.000 0.786 100 S HN 2.224 nan 8.310 nan 0.000 0.492 101 G N -0.601 108.150 108.800 -0.082 0.000 2.576 101 G HA2 0.225 4.186 3.960 0.001 0.000 0.686 101 G HA3 0.225 4.186 3.960 0.001 0.000 0.686 101 G C -0.874 173.927 174.900 -0.165 0.000 1.242 101 G CA -0.644 44.187 45.100 -0.449 0.000 0.819 101 G HN 0.319 nan 8.290 nan 0.000 0.655 102 T N 1.320 115.794 114.554 -0.133 0.000 3.050 102 T HA 0.486 4.837 4.350 0.001 0.000 0.310 102 T C -0.223 174.593 174.700 0.193 0.000 0.978 102 T CA -0.627 61.541 62.100 0.114 0.000 1.013 102 T CB 1.568 70.626 68.868 0.316 0.000 1.000 102 T HN 0.728 nan 8.240 nan 0.000 0.447 103 K N 3.455 123.957 120.400 0.171 0.000 2.312 103 K HA 0.493 4.814 4.320 0.001 0.000 0.287 103 K C -0.428 176.347 176.600 0.291 0.000 1.062 103 K CA -0.940 55.469 56.287 0.203 0.000 0.934 103 K CB 0.202 32.779 32.500 0.128 0.000 1.027 103 K HN 0.415 nan 8.250 nan 0.000 0.478 104 L N 3.014 124.478 121.223 0.402 0.000 2.418 104 L HA 0.444 4.785 4.340 0.001 0.000 0.265 104 L C -0.654 176.347 176.870 0.219 0.000 1.143 104 L CA 0.468 55.523 54.840 0.359 0.000 0.809 104 L CB 0.791 43.144 42.059 0.491 0.000 1.124 104 L HN 0.844 nan 8.230 nan 0.000 0.456 105 E N 4.079 124.368 120.200 0.149 0.000 2.313 105 E HA 0.355 4.706 4.350 0.001 0.000 0.280 105 E C -1.541 175.119 176.600 0.100 0.000 0.898 105 E CA -0.453 56.031 56.400 0.139 0.000 0.803 105 E CB 0.974 30.768 29.700 0.156 0.000 1.286 105 E HN 0.638 nan 8.360 nan 0.000 0.401 106 I N 3.593 124.210 120.570 0.078 0.000 2.472 106 I HA 0.279 4.450 4.170 0.001 0.000 0.290 106 I C 0.051 176.184 176.117 0.027 0.000 1.016 106 I CA -0.516 60.798 61.300 0.023 0.000 1.348 106 I CB 1.160 39.142 38.000 -0.029 0.000 1.417 106 I HN 0.289 nan 8.210 nan 0.000 0.521 107 K N 6.823 127.227 120.400 0.006 0.000 2.367 107 K HA 0.435 4.756 4.320 0.001 0.000 0.263 107 K C -0.531 175.986 176.600 -0.139 0.000 1.000 107 K CA -0.699 55.600 56.287 0.020 0.000 0.891 107 K CB 1.489 34.063 32.500 0.123 0.000 1.117 107 K HN 0.593 nan 8.250 nan 0.000 0.443 108 R N 0.812 121.045 120.500 -0.445 0.000 2.944 108 R HA 0.706 5.047 4.340 0.001 0.000 0.233 108 R C -0.555 175.613 176.300 -0.219 0.000 1.346 108 R CA -1.008 54.881 56.100 -0.351 0.000 1.082 108 R CB 0.529 30.576 30.300 -0.422 0.000 1.434 108 R HN 0.388 nan 8.270 nan 0.000 0.510 109 A N 1.102 123.869 122.820 -0.090 0.000 2.450 109 A HA 0.146 4.467 4.320 0.001 0.000 0.255 109 A C -0.529 177.149 177.584 0.156 0.000 1.096 109 A CA -0.513 51.552 52.037 0.046 0.000 0.778 109 A CB -0.086 18.933 19.000 0.031 0.000 1.031 109 A HN 0.704 nan 8.150 nan 0.000 0.494 110 D N 1.078 121.642 120.400 0.273 0.000 2.648 110 D HA 0.270 4.911 4.640 0.001 0.000 0.229 110 D C 0.296 176.752 176.300 0.261 0.000 1.119 110 D CA 1.581 55.798 54.000 0.363 0.000 0.850 110 D CB 0.570 41.532 40.800 0.269 0.000 1.169 110 D HN 0.693 nan 8.370 nan 0.000 0.489 111 A N 1.492 124.492 122.820 0.300 0.000 2.386 111 A HA 0.677 4.997 4.320 0.001 0.000 0.311 111 A C -0.356 177.266 177.584 0.063 0.000 1.068 111 A CA -0.673 51.466 52.037 0.169 0.000 0.743 111 A CB 1.688 20.785 19.000 0.163 0.000 1.258 111 A HN 0.553 nan 8.150 nan 0.000 0.429 112 A N 3.222 126.041 122.820 -0.002 0.000 2.316 112 A HA 0.762 5.083 4.320 0.001 0.000 0.284 112 A C -2.316 175.229 177.584 -0.065 0.000 1.115 112 A CA -1.570 50.392 52.037 -0.126 0.000 0.812 112 A CB -0.151 18.829 19.000 -0.033 0.000 1.064 112 A HN 0.629 nan 8.150 nan 0.000 0.489 113 P HA 0.154 nan 4.420 nan 0.000 0.271 113 P C -0.458 176.888 177.300 0.076 0.000 1.218 113 P CA 0.149 63.296 63.100 0.078 0.000 0.780 113 P CB 0.670 32.342 31.700 -0.047 0.000 0.901 114 T N 2.264 116.897 114.554 0.131 0.000 3.029 114 T HA 0.271 4.621 4.350 0.001 0.000 0.346 114 T C 0.221 175.000 174.700 0.132 0.000 1.211 114 T CA -0.336 61.825 62.100 0.101 0.000 1.009 114 T CB -0.151 68.773 68.868 0.093 0.000 1.084 114 T HN 0.078 nan 8.240 nan 0.000 0.536 115 V N 3.140 123.108 119.914 0.091 0.000 2.775 115 V HA 0.536 4.656 4.120 0.001 0.000 0.299 115 V C 0.374 176.523 176.094 0.091 0.000 1.062 115 V CA -0.428 61.927 62.300 0.092 0.000 1.063 115 V CB 1.363 33.197 31.823 0.018 0.000 0.994 115 V HN 0.864 nan 8.190 nan 0.000 0.483 116 S N 4.101 119.878 115.700 0.129 0.000 2.652 116 S HA 0.475 4.945 4.470 0.001 0.000 0.273 116 S C -0.686 173.917 174.600 0.004 0.000 1.172 116 S CA -0.388 57.842 58.200 0.050 0.000 1.009 116 S CB 1.345 64.689 63.200 0.241 0.000 1.094 116 S HN 0.714 nan 8.310 nan 0.000 0.471 117 I N 2.943 123.396 120.570 -0.195 0.000 2.488 117 I HA 0.721 4.891 4.170 0.001 0.000 0.299 117 I C -1.688 174.161 176.117 -0.447 0.000 0.984 117 I CA -0.755 60.468 61.300 -0.129 0.000 1.250 117 I CB 0.652 38.627 38.000 -0.041 0.000 1.389 117 I HN 0.527 nan 8.210 nan 0.000 0.488 118 F N 5.851 125.638 119.950 -0.272 0.000 2.547 118 F HA 0.547 5.074 4.527 0.001 0.000 0.316 118 F C -2.378 173.109 175.800 -0.522 0.000 1.121 118 F CA -2.299 55.485 58.000 -0.360 0.000 0.911 118 F CB 1.411 40.226 39.000 -0.308 0.000 1.179 118 F HN 0.260 nan 8.300 nan 0.000 0.443 119 P HA 0.245 nan 4.420 nan 0.000 0.277 119 P C -2.483 174.648 177.300 -0.281 0.000 1.240 119 P CA -1.163 61.554 63.100 -0.638 0.000 0.798 119 P CB 0.156 31.536 31.700 -0.533 0.000 0.979 120 P HA 0.016 nan 4.420 nan 0.000 0.270 120 P C -0.301 176.910 177.300 -0.148 0.000 1.223 120 P CA 0.042 62.980 63.100 -0.270 0.000 0.785 120 P CB 0.302 31.725 31.700 -0.461 0.000 0.923 121 S N -0.357 115.277 115.700 -0.111 0.000 2.610 121 S HA 0.159 4.630 4.470 0.001 0.000 0.273 121 S C 1.505 176.084 174.600 -0.034 0.000 1.274 121 S CA 0.065 58.231 58.200 -0.056 0.000 1.023 121 S CB 0.598 63.768 63.200 -0.050 0.000 0.962 121 S HN 0.528 nan 8.310 nan 0.000 0.523 122 S N 1.721 117.419 115.700 -0.004 0.000 2.368 122 S HA -0.179 4.292 4.470 0.001 0.000 0.224 122 S C 1.392 175.992 174.600 0.001 0.000 1.029 122 S CA 1.210 59.419 58.200 0.013 0.000 0.988 122 S CB -1.021 62.193 63.200 0.024 0.000 0.838 122 S HN 0.804 nan 8.310 nan 0.000 0.462 123 E N 1.543 121.739 120.200 -0.007 0.000 2.136 123 E HA -0.250 4.101 4.350 0.001 0.000 0.202 123 E C 2.212 178.802 176.600 -0.017 0.000 1.019 123 E CA 1.875 58.269 56.400 -0.010 0.000 0.819 123 E CB -0.375 29.316 29.700 -0.014 0.000 0.739 123 E HN 0.850 nan 8.360 nan 0.000 0.458 124 Q N 0.156 119.938 119.800 -0.030 0.000 2.033 124 Q HA -0.079 4.261 4.340 0.001 0.000 0.196 124 Q C 2.162 178.143 176.000 -0.031 0.000 0.970 124 Q CA 0.832 56.610 55.803 -0.041 0.000 0.828 124 Q CB -0.094 28.602 28.738 -0.071 0.000 0.895 124 Q HN 0.280 nan 8.270 nan 0.000 0.440 125 L N 0.599 121.806 121.223 -0.025 0.000 2.051 125 L HA -0.235 4.106 4.340 0.001 0.000 0.214 125 L C 2.328 179.208 176.870 0.017 0.000 1.076 125 L CA 1.705 56.549 54.840 0.007 0.000 0.758 125 L CB -0.737 41.351 42.059 0.048 0.000 0.890 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.102 113.459 114.554 0.012 0.000 3.052 126 T HA -0.099 4.252 4.350 0.001 0.000 0.270 126 T C 1.383 176.086 174.700 0.006 0.000 1.147 126 T CA 1.307 63.414 62.100 0.012 0.000 1.089 126 T CB -0.281 68.592 68.868 0.008 0.000 0.875 126 T HN 0.535 nan 8.240 nan 0.000 0.541 127 S N -0.513 115.187 115.700 0.000 0.000 2.754 127 S HA 0.510 4.980 4.470 0.001 0.000 0.247 127 S C 1.372 175.971 174.600 -0.003 0.000 1.031 127 S CA -0.073 58.125 58.200 -0.003 0.000 1.014 127 S CB 0.382 63.575 63.200 -0.011 0.000 0.918 127 S HN 0.523 nan 8.310 nan 0.000 0.519 128 G N 0.294 109.098 108.800 0.006 0.000 2.179 128 G HA2 -0.077 3.884 3.960 0.001 0.000 0.257 128 G HA3 -0.077 3.884 3.960 0.001 0.000 0.257 128 G C 0.318 175.219 174.900 0.001 0.000 1.010 128 G CA -0.121 44.986 45.100 0.012 0.000 0.736 128 G HN 1.199 nan 8.290 nan 0.000 0.513 129 G N -1.248 107.540 108.800 -0.019 0.000 2.448 129 G HA2 0.868 4.829 3.960 0.001 0.000 0.324 129 G HA3 0.868 4.829 3.960 0.001 0.000 0.324 129 G C -0.411 174.430 174.900 -0.099 0.000 1.203 129 G CA -0.039 45.031 45.100 -0.050 0.000 0.954 129 G HN 1.631 nan 8.290 nan 0.000 0.480 130 A N 1.107 123.835 122.820 -0.152 0.000 2.569 130 A HA 0.685 5.006 4.320 0.001 0.000 0.282 130 A C -0.286 177.102 177.584 -0.328 0.000 1.165 130 A CA -0.504 51.336 52.037 -0.329 0.000 0.747 130 A CB 1.096 19.853 19.000 -0.405 0.000 1.215 130 A HN 0.655 nan 8.150 nan 0.000 0.431 131 S N 1.504 117.017 115.700 -0.312 0.000 2.520 131 S HA 0.430 4.901 4.470 0.001 0.000 0.324 131 S C -0.179 174.252 174.600 -0.282 0.000 1.069 131 S CA -0.421 57.619 58.200 -0.267 0.000 1.121 131 S CB 1.058 64.143 63.200 -0.193 0.000 0.971 131 S HN 0.567 nan 8.310 nan 0.000 0.463 132 V N 4.605 124.341 119.914 -0.296 0.000 2.385 132 V HA 0.335 4.455 4.120 0.001 0.000 0.269 132 V C 0.241 176.326 176.094 -0.015 0.000 1.043 132 V CA -0.513 61.692 62.300 -0.158 0.000 0.906 132 V CB 0.885 32.673 31.823 -0.059 0.000 0.995 132 V HN 0.597 nan 8.190 nan 0.000 0.467 133 V N 4.064 123.985 119.914 0.012 0.000 2.713 133 V HA 0.538 4.659 4.120 0.001 0.000 0.307 133 V C -0.008 176.153 176.094 0.113 0.000 1.052 133 V CA -0.450 61.846 62.300 -0.007 0.000 0.967 133 V CB 1.928 33.554 31.823 -0.327 0.000 1.019 133 V HN 0.981 nan 8.190 nan 0.000 0.459 134 c N 3.973 122.611 118.600 0.064 0.000 2.686 134 c HA 0.736 5.306 4.570 0.001 0.000 0.318 134 c C -1.415 172.706 174.090 0.051 0.000 1.160 134 c CA -0.624 55.739 56.329 0.056 0.000 1.396 134 c CB 0.909 43.430 42.510 0.019 0.000 1.924 134 c HN 0.659 nan 8.230 nan 0.000 0.471 135 F N 5.744 125.800 119.950 0.177 0.000 2.467 135 F HA 0.611 5.138 4.527 0.001 0.000 0.336 135 F C -0.112 175.762 175.800 0.122 0.000 1.123 135 F CA -1.266 56.812 58.000 0.129 0.000 0.964 135 F CB 1.570 40.660 39.000 0.150 0.000 1.136 135 F HN 0.209 nan 8.300 nan 0.000 0.447 136 L N 4.445 125.879 121.223 0.351 0.000 2.335 136 L HA 0.359 4.700 4.340 0.001 0.000 0.268 136 L C -0.394 176.745 176.870 0.449 0.000 1.037 136 L CA -0.112 54.921 54.840 0.321 0.000 0.895 136 L CB 0.317 42.519 42.059 0.237 0.000 1.266 136 L HN 0.618 nan 8.230 nan 0.000 0.439 137 N N 3.507 122.392 118.700 0.307 0.000 2.405 137 N HA 0.308 5.048 4.740 0.001 0.000 0.299 137 N C 0.007 175.596 175.510 0.132 0.000 1.075 137 N CA -0.701 52.445 53.050 0.160 0.000 0.884 137 N CB 1.122 39.638 38.487 0.049 0.000 1.194 137 N HN 0.412 nan 8.380 nan 0.000 0.491 138 N N 1.139 119.814 118.700 -0.041 0.000 2.725 138 N HA -0.183 4.558 4.740 0.001 0.000 0.251 138 N C -1.049 174.482 175.510 0.034 0.000 1.031 138 N CA 0.764 53.778 53.050 -0.060 0.000 0.720 138 N CB -1.071 37.407 38.487 -0.015 0.000 0.930 138 N HN 0.384 nan 8.380 nan 0.000 0.543 139 F N -0.763 119.257 119.950 0.116 0.000 2.461 139 F HA 0.808 5.335 4.527 0.001 0.000 0.332 139 F C -0.138 175.866 175.800 0.340 0.000 1.073 139 F CA -1.197 56.853 58.000 0.083 0.000 1.017 139 F CB 0.773 39.712 39.000 -0.103 0.000 1.301 139 F HN 0.037 nan 8.300 nan 0.000 0.492 140 Y N 0.772 121.391 120.300 0.532 0.000 2.380 140 Y HA 0.306 4.857 4.550 0.001 0.000 0.320 140 Y C -2.956 173.232 175.900 0.479 0.000 1.272 140 Y CA -2.061 56.334 58.100 0.491 0.000 1.165 140 Y CB 1.465 40.108 38.460 0.305 0.000 1.319 140 Y HN 0.566 nan 8.280 nan 0.000 0.443 141 P HA -0.022 nan 4.420 nan 0.000 0.272 141 P C -0.325 176.890 177.300 -0.142 0.000 1.243 141 P CA 0.268 62.919 63.100 -0.749 0.000 0.803 141 P CB 0.810 32.207 31.700 -0.504 0.000 0.974 142 K N -0.763 119.373 120.400 -0.441 0.000 2.486 142 K HA 0.045 4.366 4.320 0.001 0.000 0.194 142 K C 0.011 176.657 176.600 0.077 0.000 1.033 142 K CA 0.381 56.521 56.287 -0.245 0.000 1.004 142 K CB -0.246 31.519 32.500 -1.225 0.000 0.798 142 K HN 0.237 nan 8.250 nan 0.000 0.495 143 D N 1.887 122.221 120.400 -0.109 0.000 2.371 143 D HA 0.205 4.845 4.640 0.001 0.000 0.256 143 D C -0.358 175.857 176.300 -0.142 0.000 1.193 143 D CA 0.419 54.345 54.000 -0.124 0.000 0.881 143 D CB 1.141 41.827 40.800 -0.190 0.000 1.143 143 D HN 0.260 nan 8.370 nan 0.000 0.473 144 I N 1.582 122.114 120.570 -0.064 0.000 2.882 144 I HA 0.161 4.332 4.170 0.001 0.000 0.298 144 I C -1.773 174.349 176.117 0.009 0.000 1.462 144 I CA -0.754 60.474 61.300 -0.121 0.000 1.000 144 I CB 2.151 39.921 38.000 -0.385 0.000 1.340 144 I HN 0.165 nan 8.210 nan 0.000 0.462 145 N N 5.131 123.821 118.700 -0.015 0.000 2.296 145 N HA 0.496 5.236 4.740 0.001 0.000 0.294 145 N C -1.536 173.983 175.510 0.015 0.000 1.033 145 N CA -0.402 52.673 53.050 0.041 0.000 0.839 145 N CB 3.092 41.592 38.487 0.021 0.000 1.395 145 N HN 0.271 nan 8.380 nan 0.000 0.479 146 V N 1.343 121.286 119.914 0.048 0.000 2.555 146 V HA 0.480 4.601 4.120 0.001 0.000 0.302 146 V C -0.649 175.452 176.094 0.013 0.000 1.038 146 V CA -0.602 61.693 62.300 -0.009 0.000 0.887 146 V CB 1.903 33.718 31.823 -0.013 0.000 0.991 146 V HN 0.659 nan 8.190 nan 0.000 0.434 147 K N 5.290 125.645 120.400 -0.076 0.000 2.316 147 K HA 0.481 4.802 4.320 0.001 0.000 0.251 147 K C -1.991 174.531 176.600 -0.130 0.000 0.934 147 K CA -0.673 55.602 56.287 -0.019 0.000 0.802 147 K CB 1.663 34.159 32.500 -0.006 0.000 1.171 147 K HN 0.684 nan 8.250 nan 0.000 0.426 148 W N 3.448 124.768 121.300 0.034 0.000 2.475 148 W HA 0.418 5.078 4.660 0.001 0.000 0.317 148 W C -0.417 176.115 176.519 0.021 0.000 1.046 148 W CA -0.547 56.825 57.345 0.044 0.000 1.215 148 W CB 1.650 31.145 29.460 0.058 0.000 1.335 148 W HN 0.293 nan 8.180 nan 0.000 0.471 149 K N 4.256 124.789 120.400 0.220 0.000 2.345 149 K HA 0.595 4.916 4.320 0.001 0.000 0.255 149 K C -0.865 175.776 176.600 0.067 0.000 0.934 149 K CA -0.862 55.485 56.287 0.099 0.000 0.801 149 K CB 2.186 34.698 32.500 0.020 0.000 1.137 149 K HN 0.364 nan 8.250 nan 0.000 0.424 150 I N 3.003 123.537 120.570 -0.061 0.000 2.382 150 I HA 0.077 4.248 4.170 0.001 0.000 0.286 150 I C -0.354 175.602 176.117 -0.268 0.000 1.002 150 I CA -0.266 60.863 61.300 -0.285 0.000 1.135 150 I CB 1.433 39.170 38.000 -0.438 0.000 1.288 150 I HN 0.731 nan 8.210 nan 0.000 0.448 151 D N 5.430 125.660 120.400 -0.284 0.000 2.811 151 D HA -0.205 4.435 4.640 0.001 0.000 0.231 151 D C 1.086 177.325 176.300 -0.102 0.000 1.157 151 D CA 1.503 55.402 54.000 -0.168 0.000 0.716 151 D CB -0.763 39.976 40.800 -0.101 0.000 1.077 151 D HN 1.153 nan 8.370 nan 0.000 0.428 152 G N -1.456 107.289 108.800 -0.091 0.000 2.195 152 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 152 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 152 G C 0.324 175.200 174.900 -0.039 0.000 0.984 152 G CA 0.430 45.498 45.100 -0.053 0.000 0.633 152 G HN 0.512 nan 8.290 nan 0.000 0.525 153 S N 0.450 116.119 115.700 -0.052 0.000 2.451 153 S HA 0.498 4.968 4.470 0.001 0.000 0.301 153 S C 0.055 174.649 174.600 -0.011 0.000 1.116 153 S CA -0.494 57.686 58.200 -0.033 0.000 1.093 153 S CB 1.952 65.127 63.200 -0.042 0.000 1.017 153 S HN 0.473 nan 8.310 nan 0.000 0.482 154 E N 1.959 122.168 120.200 0.014 0.000 2.480 154 E HA 0.032 4.383 4.350 0.001 0.000 0.258 154 E C -0.108 176.526 176.600 0.056 0.000 0.984 154 E CA -0.031 56.399 56.400 0.049 0.000 0.930 154 E CB 0.443 30.170 29.700 0.044 0.000 0.936 154 E HN 0.255 nan 8.360 nan 0.000 0.466 155 R N 3.029 123.594 120.500 0.109 0.000 2.514 155 R HA 0.183 4.523 4.340 0.001 0.000 0.301 155 R C -0.232 176.127 176.300 0.099 0.000 0.962 155 R CA -0.039 56.111 56.100 0.083 0.000 0.882 155 R CB 1.112 31.461 30.300 0.081 0.000 1.143 155 R HN 0.657 nan 8.270 nan 0.000 0.452 156 Q N 1.315 121.145 119.800 0.049 0.000 2.210 156 Q HA 0.292 4.633 4.340 0.001 0.000 0.252 156 Q C -0.559 175.448 176.000 0.011 0.000 0.811 156 Q CA -0.192 55.641 55.803 0.049 0.000 0.953 156 Q CB 0.790 29.559 28.738 0.052 0.000 1.136 156 Q HN 0.506 nan 8.270 nan 0.000 0.491 157 N N 0.152 118.847 118.700 -0.008 0.000 2.479 157 N HA 0.395 5.135 4.740 0.001 0.000 0.285 157 N C 0.449 175.921 175.510 -0.063 0.000 1.075 157 N CA 0.919 53.956 53.050 -0.022 0.000 0.967 157 N CB 1.381 39.863 38.487 -0.009 0.000 1.137 157 N HN 0.251 nan 8.380 nan 0.000 0.472 158 G N -0.183 108.578 108.800 -0.065 0.000 2.159 158 G HA2 -0.242 3.719 3.960 0.001 0.000 0.256 158 G HA3 -0.242 3.719 3.960 0.001 0.000 0.256 158 G C -0.382 174.419 174.900 -0.165 0.000 0.977 158 G CA 0.074 45.113 45.100 -0.102 0.000 0.652 158 G HN 0.461 nan 8.290 nan 0.000 0.531 159 V N 1.670 121.494 119.914 -0.150 0.000 2.350 159 V HA 0.611 4.732 4.120 0.001 0.000 0.276 159 V C 0.518 176.573 176.094 -0.065 0.000 1.028 159 V CA -0.448 61.741 62.300 -0.184 0.000 0.860 159 V CB 1.505 33.222 31.823 -0.178 0.000 0.990 159 V HN 0.295 nan 8.190 nan 0.000 0.453 160 L N 5.803 126.985 121.223 -0.070 0.000 2.319 160 L HA 0.571 4.911 4.340 0.001 0.000 0.281 160 L C -0.147 176.696 176.870 -0.045 0.000 1.005 160 L CA -0.449 54.377 54.840 -0.023 0.000 0.828 160 L CB 1.551 43.594 42.059 -0.026 0.000 1.227 160 L HN 0.568 nan 8.230 nan 0.000 0.415 161 N N 1.445 120.102 118.700 -0.072 0.000 2.482 161 N HA 0.481 5.222 4.740 0.001 0.000 0.279 161 N C -0.748 174.519 175.510 -0.405 0.000 1.182 161 N CA -0.367 52.470 53.050 -0.354 0.000 0.969 161 N CB 2.129 40.210 38.487 -0.676 0.000 1.201 161 N HN 0.422 nan 8.380 nan 0.000 0.523 162 S N 0.275 115.615 115.700 -0.600 0.000 2.603 162 S HA 0.486 4.957 4.470 0.001 0.000 0.274 162 S C -1.728 172.730 174.600 -0.238 0.000 1.168 162 S CA -0.784 57.297 58.200 -0.198 0.000 0.963 162 S CB 0.492 63.673 63.200 -0.032 0.000 1.078 162 S HN 0.424 nan 8.310 nan 0.000 0.477 163 W N 2.682 124.057 121.300 0.124 0.000 2.639 163 W HA 0.482 5.143 4.660 0.001 0.000 0.347 163 W C 0.352 176.940 176.519 0.114 0.000 1.067 163 W CA -0.832 56.601 57.345 0.148 0.000 1.218 163 W CB 1.830 31.386 29.460 0.160 0.000 1.393 163 W HN 0.730 nan 8.180 nan 0.000 0.557 164 T N -1.420 113.330 114.554 0.326 0.000 2.925 164 T HA 0.323 4.673 4.350 0.001 0.000 0.285 164 T C -0.495 174.341 174.700 0.227 0.000 1.021 164 T CA -0.588 61.626 62.100 0.190 0.000 1.042 164 T CB 2.105 71.014 68.868 0.069 0.000 1.037 164 T HN 0.190 nan 8.240 nan 0.000 0.481 165 D N 0.830 121.317 120.400 0.145 0.000 2.371 165 D HA 0.182 4.822 4.640 0.001 0.000 0.242 165 D C 0.427 176.711 176.300 -0.028 0.000 1.218 165 D CA -0.022 54.065 54.000 0.144 0.000 0.945 165 D CB 0.488 41.343 40.800 0.092 0.000 1.137 165 D HN 0.689 nan 8.370 nan 0.000 0.464 166 Q N 0.781 120.477 119.800 -0.172 0.000 2.326 166 Q HA -0.087 4.253 4.340 0.001 0.000 0.314 166 Q C -0.851 174.944 176.000 -0.341 0.000 1.091 166 Q CA 0.331 55.727 55.803 -0.678 0.000 0.974 166 Q CB 0.514 28.968 28.738 -0.474 0.000 1.220 166 Q HN 0.379 nan 8.270 nan 0.000 0.398 167 D N 0.496 120.673 120.400 -0.372 0.000 2.304 167 D HA 0.070 4.711 4.640 0.001 0.000 0.250 167 D C 0.179 176.391 176.300 -0.146 0.000 1.107 167 D CA 0.021 53.897 54.000 -0.206 0.000 0.885 167 D CB 0.908 41.590 40.800 -0.196 0.000 1.192 167 D HN 0.499 nan 8.370 nan 0.000 0.436 168 S N 2.938 118.585 115.700 -0.089 0.000 2.679 168 S HA 0.114 4.585 4.470 0.001 0.000 0.233 168 S C 0.794 175.367 174.600 -0.046 0.000 0.951 168 S CA -0.228 57.942 58.200 -0.051 0.000 0.973 168 S CB 0.060 63.247 63.200 -0.022 0.000 0.778 168 S HN 0.343 nan 8.310 nan 0.000 0.477 169 K N 1.644 122.005 120.400 -0.065 0.000 2.329 169 K HA 0.145 4.465 4.320 0.001 0.000 0.198 169 K C 0.457 177.021 176.600 -0.061 0.000 1.085 169 K CA 1.000 57.255 56.287 -0.054 0.000 0.961 169 K CB 0.031 32.497 32.500 -0.056 0.000 0.971 169 K HN 0.654 nan 8.250 nan 0.000 0.502 170 D N -0.835 119.515 120.400 -0.084 0.000 2.602 170 D HA 0.070 4.710 4.640 0.001 0.000 0.265 170 D C -0.587 175.637 176.300 -0.127 0.000 1.454 170 D CA -0.116 53.830 54.000 -0.090 0.000 0.795 170 D CB 0.282 41.037 40.800 -0.075 0.000 1.140 170 D HN -0.136 nan 8.370 nan 0.000 0.486 171 S N -0.311 115.301 115.700 -0.146 0.000 3.587 171 S HA -0.185 4.285 4.470 0.001 0.000 0.337 171 S C 0.729 175.189 174.600 -0.232 0.000 1.119 171 S CA 1.378 59.464 58.200 -0.191 0.000 0.976 171 S CB -2.388 60.702 63.200 -0.184 0.000 0.922 171 S HN 0.867 nan 8.310 nan 0.000 0.503 172 T N -2.063 112.354 114.554 -0.229 0.000 2.855 172 T HA 0.820 5.171 4.350 0.001 0.000 0.275 172 T C -0.391 174.058 174.700 -0.420 0.000 1.022 172 T CA -0.672 61.351 62.100 -0.127 0.000 0.977 172 T CB 0.936 69.763 68.868 -0.068 0.000 1.559 172 T HN 0.174 nan 8.240 nan 0.000 0.600 173 Y N -1.231 118.910 120.300 -0.264 0.000 2.615 173 Y HA 0.685 5.235 4.550 0.001 0.000 0.341 173 Y C -0.201 175.166 175.900 -0.888 0.000 1.089 173 Y CA -0.909 56.925 58.100 -0.444 0.000 1.049 173 Y CB 2.682 40.937 38.460 -0.343 0.000 1.296 173 Y HN 0.839 nan 8.280 nan 0.000 0.470 174 S N 2.340 117.835 115.700 -0.341 0.000 2.537 174 S HA 0.680 5.150 4.470 0.001 0.000 0.270 174 S C -1.438 173.240 174.600 0.131 0.000 1.142 174 S CA -0.885 57.200 58.200 -0.191 0.000 0.870 174 S CB 2.115 65.232 63.200 -0.138 0.000 1.112 174 S HN 0.653 nan 8.310 nan 0.000 0.466 175 M N 2.303 122.066 119.600 0.272 0.000 2.572 175 M HA 0.652 5.132 4.480 0.001 0.000 0.299 175 M C -1.525 174.810 176.300 0.057 0.000 1.205 175 M CA -0.499 54.838 55.300 0.061 0.000 0.876 175 M CB 2.139 34.720 32.600 -0.031 0.000 1.728 175 M HN 0.726 nan 8.290 nan 0.000 0.458 176 S N 2.030 117.690 115.700 -0.066 0.000 2.745 176 S HA 0.412 4.882 4.470 0.001 0.000 0.283 176 S C -0.905 173.687 174.600 -0.013 0.000 1.170 176 S CA -0.586 57.678 58.200 0.106 0.000 1.119 176 S CB 1.260 64.583 63.200 0.205 0.000 1.035 176 S HN 0.662 nan 8.310 nan 0.000 0.483 177 S N 2.686 118.427 115.700 0.069 0.000 2.489 177 S HA 0.599 5.070 4.470 0.001 0.000 0.277 177 S C -0.411 174.311 174.600 0.202 0.000 1.230 177 S CA -0.170 58.121 58.200 0.153 0.000 1.053 177 S CB 0.447 63.866 63.200 0.364 0.000 0.955 177 S HN 0.770 nan 8.310 nan 0.000 0.488 178 T N 5.987 120.561 114.554 0.035 0.000 2.934 178 T HA 0.292 4.643 4.350 0.001 0.000 0.328 178 T C -0.894 173.630 174.700 -0.293 0.000 1.068 178 T CA -0.451 61.591 62.100 -0.097 0.000 1.018 178 T CB 0.674 69.487 68.868 -0.092 0.000 1.009 178 T HN 0.517 nan 8.240 nan 0.000 0.471 179 L N 4.216 125.079 121.223 -0.600 0.000 2.281 179 L HA 0.606 4.946 4.340 0.001 0.000 0.285 179 L C -0.285 176.335 176.870 -0.417 0.000 1.074 179 L CA 0.461 54.873 54.840 -0.714 0.000 0.817 179 L CB 0.579 41.831 42.059 -1.345 0.000 1.168 179 L HN 0.468 nan 8.230 nan 0.000 0.434 180 T N 6.998 121.387 114.554 -0.275 0.000 2.833 180 T HA 0.598 4.949 4.350 0.001 0.000 0.297 180 T C -0.095 174.528 174.700 -0.128 0.000 1.015 180 T CA -0.324 61.660 62.100 -0.193 0.000 0.963 180 T CB 0.582 69.363 68.868 -0.146 0.000 0.955 180 T HN 0.504 nan 8.240 nan 0.000 0.449 181 L N 1.877 123.037 121.223 -0.104 0.000 2.341 181 L HA 0.713 5.053 4.340 0.001 0.000 0.267 181 L C 1.064 177.932 176.870 -0.004 0.000 1.022 181 L CA -1.333 53.498 54.840 -0.016 0.000 0.844 181 L CB 1.278 43.383 42.059 0.077 0.000 1.436 181 L HN 0.559 nan 8.230 nan 0.000 0.483 182 T N -3.577 111.005 114.554 0.046 0.000 2.874 182 T HA 0.189 4.539 4.350 0.001 0.000 0.281 182 T C 0.752 175.512 174.700 0.099 0.000 0.994 182 T CA -0.668 61.459 62.100 0.046 0.000 1.015 182 T CB 1.635 70.531 68.868 0.047 0.000 1.028 182 T HN 0.641 nan 8.240 nan 0.000 0.523 183 K N 0.415 120.869 120.400 0.091 0.000 2.074 183 K HA -0.210 4.111 4.320 0.001 0.000 0.209 183 K C 1.365 178.075 176.600 0.184 0.000 1.048 183 K CA 2.070 58.452 56.287 0.160 0.000 0.926 183 K CB -0.415 32.150 32.500 0.108 0.000 0.713 183 K HN 0.651 nan 8.250 nan 0.000 0.444 184 D N 0.586 121.053 120.400 0.111 0.000 2.182 184 D HA -0.227 4.413 4.640 0.001 0.000 0.193 184 D C 1.745 178.108 176.300 0.104 0.000 0.999 184 D CA 1.723 55.771 54.000 0.081 0.000 0.850 184 D CB -0.461 40.371 40.800 0.054 0.000 0.994 184 D HN 0.297 nan 8.370 nan 0.000 0.450 185 E N -0.929 119.350 120.200 0.132 0.000 2.233 185 E HA -0.240 4.110 4.350 0.001 0.000 0.199 185 E C 1.844 178.639 176.600 0.326 0.000 1.004 185 E CA 0.947 57.462 56.400 0.190 0.000 0.819 185 E CB -0.305 29.503 29.700 0.181 0.000 0.738 185 E HN 0.475 nan 8.360 nan 0.000 0.478 186 Y N 0.650 121.049 120.300 0.166 0.000 2.347 186 Y HA 0.094 4.644 4.550 0.001 0.000 0.294 186 Y C 1.475 177.494 175.900 0.198 0.000 1.117 186 Y CA 1.127 59.362 58.100 0.225 0.000 1.184 186 Y CB 0.155 38.671 38.460 0.094 0.000 1.047 186 Y HN -0.028 nan 8.280 nan 0.000 0.546 187 E N 1.323 121.530 120.200 0.012 0.000 2.515 187 E HA -0.123 4.227 4.350 0.001 0.000 0.201 187 E C 0.505 177.028 176.600 -0.128 0.000 1.071 187 E CA 0.660 56.997 56.400 -0.104 0.000 0.880 187 E CB -0.307 29.386 29.700 -0.012 0.000 0.828 187 E HN 0.679 nan 8.360 nan 0.000 0.540 188 R N -0.028 120.386 120.500 -0.143 0.000 2.776 188 R HA 0.277 4.618 4.340 0.001 0.000 0.391 188 R C -0.433 175.514 176.300 -0.588 0.000 1.116 188 R CA -0.375 55.549 56.100 -0.293 0.000 1.056 188 R CB 0.221 30.345 30.300 -0.293 0.000 1.369 188 R HN -0.110 nan 8.270 nan 0.000 0.590 189 H N 0.001 119.008 119.070 -0.104 0.000 3.087 189 H HA 0.148 4.705 4.556 0.001 0.000 0.348 189 H C -0.570 174.610 175.328 -0.246 0.000 1.092 189 H CA -0.908 55.025 56.048 -0.192 0.000 1.285 189 H CB 1.887 31.494 29.762 -0.259 0.000 1.875 189 H HN 0.208 nan 8.280 nan 0.000 0.512 190 N N 1.547 120.167 118.700 -0.133 0.000 2.063 190 N HA -0.094 4.646 4.740 0.001 0.000 0.192 190 N C 0.275 175.641 175.510 -0.240 0.000 1.071 190 N CA 1.036 53.994 53.050 -0.154 0.000 0.858 190 N CB 0.319 38.734 38.487 -0.120 0.000 1.050 190 N HN 0.538 nan 8.380 nan 0.000 0.434 191 S N -1.029 114.489 115.700 -0.303 0.000 2.608 191 S HA 0.420 4.891 4.470 0.001 0.000 0.291 191 S C -1.326 172.977 174.600 -0.494 0.000 1.146 191 S CA -0.738 57.251 58.200 -0.352 0.000 1.043 191 S CB 1.208 64.287 63.200 -0.201 0.000 1.037 191 S HN 0.277 nan 8.310 nan 0.000 0.520 192 Y N 0.785 120.881 120.300 -0.341 0.000 2.331 192 Y HA 0.555 5.105 4.550 0.001 0.000 0.334 192 Y C 0.840 176.788 175.900 0.081 0.000 0.960 192 Y CA -0.639 57.450 58.100 -0.018 0.000 1.130 192 Y CB 2.051 40.632 38.460 0.202 0.000 1.164 192 Y HN 0.967 nan 8.280 nan 0.000 0.458 193 T N -0.937 113.722 114.554 0.175 0.000 2.949 193 T HA 0.652 5.003 4.350 0.001 0.000 0.287 193 T C -0.873 173.705 174.700 -0.203 0.000 1.034 193 T CA -0.849 61.266 62.100 0.025 0.000 1.018 193 T CB 1.786 70.639 68.868 -0.025 0.000 1.135 193 T HN 0.821 nan 8.240 nan 0.000 0.532 194 c N 2.291 120.686 118.600 -0.341 0.000 2.781 194 c HA 0.521 5.092 4.570 0.001 0.000 0.348 194 c C -0.764 173.111 174.090 -0.358 0.000 1.051 194 c CA -0.396 55.532 56.329 -0.669 0.000 1.347 194 c CB -0.545 41.435 42.510 -0.884 0.000 1.846 194 c HN 0.999 nan 8.230 nan 0.000 0.473 195 E N 3.529 123.558 120.200 -0.287 0.000 2.216 195 E HA 0.623 4.973 4.350 0.001 0.000 0.279 195 E C -0.217 176.303 176.600 -0.134 0.000 0.997 195 E CA -0.285 56.020 56.400 -0.158 0.000 0.817 195 E CB 1.922 31.562 29.700 -0.101 0.000 1.096 195 E HN 0.830 nan 8.360 nan 0.000 0.393 196 A N 2.615 125.379 122.820 -0.093 0.000 2.304 196 A HA 0.430 4.751 4.320 0.001 0.000 0.314 196 A C -0.462 177.096 177.584 -0.044 0.000 1.187 196 A CA -0.703 51.289 52.037 -0.075 0.000 0.810 196 A CB 0.979 19.932 19.000 -0.077 0.000 1.183 196 A HN 0.496 nan 8.150 nan 0.000 0.487 197 T N 3.555 118.088 114.554 -0.036 0.000 2.770 197 T HA 0.453 4.804 4.350 0.001 0.000 0.297 197 T C -0.618 174.080 174.700 -0.003 0.000 0.997 197 T CA 0.002 62.092 62.100 -0.017 0.000 0.949 197 T CB -0.021 68.832 68.868 -0.025 0.000 0.941 197 T HN 0.667 nan 8.240 nan 0.000 0.457 198 H N 2.468 121.482 119.070 -0.092 0.000 2.771 198 H HA 0.282 4.839 4.556 0.001 0.000 0.361 198 H C 0.798 176.095 175.328 -0.052 0.000 1.108 198 H CA -0.749 55.236 56.048 -0.104 0.000 1.201 198 H CB 1.703 31.376 29.762 -0.148 0.000 1.681 198 H HN 0.598 nan 8.280 nan 0.000 0.534 199 K N 2.136 122.313 120.400 -0.372 0.000 2.385 199 K HA -0.188 4.132 4.320 0.001 0.000 0.202 199 K C 0.779 177.421 176.600 0.070 0.000 1.044 199 K CA 2.218 58.401 56.287 -0.174 0.000 0.933 199 K CB 0.097 32.417 32.500 -0.299 0.000 0.744 199 K HN 0.650 nan 8.250 nan 0.000 0.479 200 T N -2.846 111.918 114.554 0.350 0.000 3.067 200 T HA 0.026 4.377 4.350 0.001 0.000 0.261 200 T C 0.803 175.581 174.700 0.129 0.000 1.110 200 T CA 0.267 62.517 62.100 0.251 0.000 1.113 200 T CB 0.253 69.272 68.868 0.252 0.000 0.917 200 T HN 0.097 nan 8.240 nan 0.000 0.499 201 S N 0.706 116.472 115.700 0.110 0.000 2.603 201 S HA 0.414 4.884 4.470 0.001 0.000 0.274 201 S C 1.070 175.691 174.600 0.036 0.000 1.168 201 S CA -0.095 58.140 58.200 0.058 0.000 0.963 201 S CB 1.514 64.742 63.200 0.046 0.000 1.078 201 S HN 0.374 nan 8.310 nan 0.000 0.477 202 T N 2.022 116.588 114.554 0.021 0.000 2.684 202 T HA -0.018 4.333 4.350 0.001 0.000 0.267 202 T C 0.914 175.617 174.700 0.004 0.000 1.036 202 T CA 1.164 63.269 62.100 0.008 0.000 1.148 202 T CB -0.473 68.398 68.868 0.005 0.000 0.863 202 T HN 0.489 nan 8.240 nan 0.000 0.436 203 S N 3.729 119.433 115.700 0.006 0.000 2.537 203 S HA 0.430 4.900 4.470 0.001 0.000 0.275 203 S C -2.205 172.396 174.600 0.000 0.000 1.272 203 S CA -1.253 56.947 58.200 0.001 0.000 1.050 203 S CB 1.040 64.240 63.200 0.000 0.000 0.961 203 S HN 0.435 nan 8.310 nan 0.000 0.496 204 P HA 0.192 nan 4.420 nan 0.000 0.269 204 P C -0.852 176.437 177.300 -0.019 0.000 1.215 204 P CA -0.193 62.898 63.100 -0.015 0.000 0.780 204 P CB 0.469 32.154 31.700 -0.025 0.000 0.898 205 I N 2.350 122.905 120.570 -0.024 0.000 2.325 205 I HA 0.230 4.401 4.170 0.001 0.000 0.291 205 I C 0.772 176.861 176.117 -0.046 0.000 1.019 205 I CA -0.777 60.507 61.300 -0.027 0.000 1.302 205 I CB 1.379 39.366 38.000 -0.022 0.000 1.401 205 I HN 0.171 nan 8.210 nan 0.000 0.485 206 V N 4.278 124.167 119.914 -0.043 0.000 2.864 206 V HA 0.717 4.838 4.120 0.001 0.000 0.314 206 V C -0.815 175.250 176.094 -0.049 0.000 1.073 206 V CA -0.665 61.599 62.300 -0.060 0.000 0.956 206 V CB 2.280 34.072 31.823 -0.052 0.000 1.023 206 V HN 0.607 nan 8.190 nan 0.000 0.435 207 K N 2.496 122.858 120.400 -0.063 0.000 2.581 207 K HA 0.665 4.985 4.320 0.001 0.000 0.249 207 K C -1.105 175.499 176.600 0.006 0.000 0.966 207 K CA -0.278 55.989 56.287 -0.034 0.000 0.811 207 K CB 2.119 34.586 32.500 -0.054 0.000 1.223 207 K HN 0.930 nan 8.250 nan 0.000 0.438 208 S N 1.464 117.203 115.700 0.066 0.000 2.810 208 S HA 0.862 5.332 4.470 0.001 0.000 0.315 208 S C -1.053 173.719 174.600 0.286 0.000 1.138 208 S CA -0.867 57.421 58.200 0.146 0.000 0.889 208 S CB 1.306 64.537 63.200 0.052 0.000 1.236 208 S HN 0.568 nan 8.310 nan 0.000 0.548 209 F N -0.573 119.432 119.950 0.092 0.000 2.686 209 F HA 0.586 5.114 4.527 0.001 0.000 0.315 209 F C -2.035 173.863 175.800 0.162 0.000 1.088 209 F CA -0.945 57.114 58.000 0.098 0.000 1.034 209 F CB 0.319 39.372 39.000 0.088 0.000 1.280 209 F HN 0.369 nan 8.300 nan 0.000 0.463 210 N N 2.604 121.267 118.700 -0.062 0.000 2.473 210 N HA 0.412 5.153 4.740 0.001 0.000 0.291 210 N C 0.657 176.172 175.510 0.010 0.000 1.083 210 N CA -0.902 52.066 53.050 -0.136 0.000 0.951 210 N CB 1.881 40.343 38.487 -0.043 0.000 1.164 210 N HN 0.823 nan 8.380 nan 0.000 0.480 211 R N 1.310 121.795 120.500 -0.025 0.000 2.189 211 R HA -0.051 4.290 4.340 0.001 0.000 0.223 211 R C 0.040 176.396 176.300 0.093 0.000 1.092 211 R CA 0.829 56.990 56.100 0.102 0.000 0.989 211 R CB -0.158 30.094 30.300 -0.081 0.000 0.876 211 R HN 0.821 nan 8.270 nan 0.000 0.457 212 N N 0.000 118.728 118.700 0.047 0.000 1.763 212 N HA 0.000 4.741 4.740 0.001 0.000 0.220 212 N CA 0.000 53.074 53.050 0.040 0.000 0.885 212 N CB 0.000 38.492 38.487 0.008 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667