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 3f7v_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 0.845 121.399 120.570 -0.028 0.000 2.618 2 I HA 0.054 4.224 4.170 0.000 0.000 0.284 2 I C 0.178 176.271 176.117 -0.039 0.000 1.146 2 I CA -0.156 61.127 61.300 -0.029 0.000 1.425 2 I CB 0.390 38.366 38.000 -0.040 0.000 1.383 2 I HN 0.156 nan 8.210 nan 0.000 0.562 3 L N 7.863 129.075 121.223 -0.019 0.000 2.282 3 L HA 0.391 4.731 4.340 0.000 0.000 0.288 3 L C -0.912 175.952 176.870 -0.009 0.000 1.033 3 L CA -0.389 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 4.976 126.190 121.223 -0.015 0.000 2.264 4 L HA 0.431 4.771 4.340 0.000 0.000 0.287 4 L C -0.011 176.871 176.870 0.021 0.000 1.039 4 L CA 0.043 54.873 54.840 -0.016 0.000 0.829 4 L CB 0.929 42.951 42.059 -0.062 0.000 1.211 4 L HN 0.590 nan 8.230 nan 0.000 0.427 5 T N 3.635 118.213 114.554 0.039 0.000 2.729 5 T HA 0.347 4.697 4.350 0.000 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 0.413 69.315 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 4.879 4.340 0.000 0.000 0.254 6 Q C -0.648 175.418 176.000 0.111 0.000 1.032 6 Q CA -0.445 55.427 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 0.000 0.000 0.275 7 S C -2.459 172.198 174.600 0.095 0.000 1.123 7 S CA -1.185 57.072 58.200 0.095 0.000 0.907 7 S CB 1.272 64.514 63.200 0.069 0.000 1.081 7 S HN 0.408 nan 8.310 nan 0.000 0.476 8 P HA 0.292 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 0.626 32.353 31.700 0.044 0.000 1.011 9 A N 1.255 124.119 122.820 0.074 0.000 2.016 9 A HA 0.138 4.458 4.320 0.000 0.000 0.217 9 A C 1.283 178.923 177.584 0.094 0.000 1.162 9 A CA 0.786 52.869 52.037 0.077 0.000 0.662 9 A CB -0.382 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 -0.422 120.199 120.570 0.085 0.000 2.608 10 I HA 0.442 4.612 4.170 0.000 0.000 0.295 10 I C -1.524 174.636 176.117 0.072 0.000 1.049 10 I CA -0.869 60.488 61.300 0.094 0.000 1.063 10 I CB 2.207 40.253 38.000 0.077 0.000 1.248 10 I HN -0.003 nan 8.210 nan 0.000 0.424 11 L N 3.916 125.182 121.223 0.072 0.000 2.381 11 L HA 0.452 4.792 4.340 0.000 0.000 0.274 11 L C -0.583 176.293 176.870 0.009 0.000 0.988 11 L CA -0.064 54.774 54.840 -0.004 0.000 0.824 11 L CB 1.913 43.902 42.059 -0.117 0.000 1.263 11 L HN 0.449 nan 8.230 nan 0.000 0.410 12 S N 2.952 118.652 115.700 -0.000 0.000 2.498 12 S HA 0.746 5.216 4.470 0.000 0.000 0.324 12 S C -0.706 173.888 174.600 -0.011 0.000 1.071 12 S CA -0.419 57.795 58.200 0.023 0.000 1.113 12 S CB 1.510 64.739 63.200 0.048 0.000 0.976 12 S HN 0.420 nan 8.310 nan 0.000 0.462 13 V N 3.191 123.094 119.914 -0.018 0.000 3.001 13 V HA 0.671 4.791 4.120 0.000 0.000 0.314 13 V C -0.367 175.709 176.094 -0.029 0.000 1.099 13 V CA -0.523 61.749 62.300 -0.045 0.000 0.989 13 V CB 2.542 34.309 31.823 -0.094 0.000 1.040 13 V HN 0.797 nan 8.190 nan 0.000 0.434 14 S N 4.847 120.524 115.700 -0.037 0.000 2.585 14 S HA 0.546 5.016 4.470 0.000 0.000 0.277 14 S C -2.602 171.968 174.600 -0.051 0.000 1.241 14 S CA -0.845 57.333 58.200 -0.036 0.000 1.041 14 S CB 1.337 64.520 63.200 -0.029 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 1.147 178.412 177.300 -0.058 0.000 1.216 15 P CA 1.014 64.079 63.100 -0.059 0.000 0.788 15 P CB 0.093 31.756 31.700 -0.061 0.000 0.883 16 G N -0.413 108.350 108.800 -0.062 0.000 2.284 16 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 16 G HA3 -0.357 3.603 3.960 0.000 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 -0.064 0.000 0.631 16 G HN 0.635 nan 8.290 nan 0.000 0.548 17 E N 0.025 120.180 120.200 -0.074 0.000 2.416 17 E HA 0.433 4.783 4.350 0.000 0.000 0.254 17 E C 0.693 177.229 176.600 -0.106 0.000 1.241 17 E CA -0.728 55.623 56.400 -0.081 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 0.991 121.424 120.500 -0.112 0.000 2.407 18 R HA 0.439 4.779 4.340 0.000 0.000 0.303 18 R C -1.471 174.725 176.300 -0.175 0.000 0.981 18 R CA -0.528 55.489 56.100 -0.138 0.000 0.905 18 R CB 1.490 31.721 30.300 -0.114 0.000 1.099 18 R HN 0.284 nan 8.270 nan 0.000 0.459 19 V N 2.653 122.425 119.914 -0.237 0.000 2.823 19 V HA 0.567 4.687 4.120 0.000 0.000 0.312 19 V C -1.268 174.573 176.094 -0.422 0.000 1.072 19 V CA -0.365 61.724 62.300 -0.351 0.000 0.937 19 V CB 2.607 34.155 31.823 -0.459 0.000 1.013 19 V HN 0.893 nan 8.190 nan 0.000 0.430 20 S N 5.502 120.923 115.700 -0.464 0.000 2.647 20 S HA 0.691 5.161 4.470 0.000 0.000 0.300 20 S C -1.166 173.199 174.600 -0.390 0.000 1.129 20 S CA -0.270 57.718 58.200 -0.353 0.000 1.029 20 S CB 1.086 64.186 63.200 -0.166 0.000 1.007 20 S HN 0.505 nan 8.310 nan 0.000 0.484 21 F N 2.077 121.934 119.950 -0.155 0.000 2.421 21 F HA 0.622 5.149 4.527 0.000 0.000 0.337 21 F C 0.956 176.820 175.800 0.105 0.000 1.105 21 F CA -0.745 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 1.871 117.788 115.700 0.360 0.000 2.503 22 S HA 0.689 5.159 4.470 0.000 0.000 0.301 22 S C -1.113 173.721 174.600 0.391 0.000 1.087 22 S CA -0.743 57.672 58.200 0.359 0.000 1.042 22 S CB 1.591 64.911 63.200 0.200 0.000 1.043 22 S HN 0.919 nan 8.310 nan 0.000 0.489 23 c N 4.210 123.053 118.600 0.406 0.000 2.397 23 c HA 0.757 5.327 4.570 0.000 0.000 0.325 23 c C -0.383 173.864 174.090 0.262 0.000 1.201 23 c CA -0.503 55.977 56.329 0.250 0.000 1.377 23 c CB 0.400 42.942 42.510 0.053 0.000 2.038 23 c HN 1.133 nan 8.230 nan 0.000 0.457 24 R N 4.640 125.242 120.500 0.169 0.000 2.387 24 R HA 0.728 5.068 4.340 0.000 0.000 0.314 24 R C -0.271 176.101 176.300 0.119 0.000 0.958 24 R CA -0.154 56.038 56.100 0.155 0.000 0.846 24 R CB 1.464 31.824 30.300 0.100 0.000 1.147 24 R HN 0.914 nan 8.270 nan 0.000 0.447 25 A N 2.223 125.134 122.820 0.152 0.000 2.316 25 A HA 0.227 4.547 4.320 0.000 0.000 0.284 25 A C 0.934 178.556 177.584 0.064 0.000 1.115 25 A CA -0.270 51.826 52.037 0.098 0.000 0.812 25 A CB 0.969 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 0.582 116.305 115.700 0.038 0.000 2.555 26 S HA 0.066 4.536 4.470 0.000 0.000 0.230 26 S C 0.465 175.084 174.600 0.032 0.000 0.978 26 S CA 0.869 59.087 58.200 0.030 0.000 0.934 26 S CB -0.580 62.632 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 4.867 4.340 0.000 0.000 0.284 27 Q C -1.087 174.947 176.000 0.057 0.000 0.960 27 Q CA -0.846 54.981 55.803 0.040 0.000 0.809 27 Q CB 0.899 29.657 28.738 0.033 0.000 1.462 27 Q HN -0.029 nan 8.270 nan 0.000 0.392 28 S N 0.975 116.706 115.700 0.051 0.000 2.544 28 S HA 0.167 4.637 4.470 0.000 0.000 0.290 28 S C 0.564 175.212 174.600 0.081 0.000 1.276 28 S CA -0.103 58.136 58.200 0.064 0.000 1.075 28 S CB -0.262 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 2.620 123.267 120.570 0.129 0.000 3.966 29 I HA 0.480 4.650 4.170 0.000 0.000 0.324 29 I C 1.089 177.289 176.117 0.138 0.000 1.517 29 I CA -0.330 61.032 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 0.828 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 3.549 3.960 0.000 0.000 0.315 30 G HA3 -0.411 3.549 3.960 0.000 0.000 0.315 30 G C 0.691 175.755 174.900 0.273 0.000 1.179 30 G CA 1.271 46.466 45.100 0.159 0.000 0.971 30 G HN 0.721 nan 8.290 nan 0.000 0.544 31 T N -2.698 111.994 114.554 0.230 0.000 3.275 31 T HA 0.422 4.772 4.350 0.000 0.000 0.298 31 T C 0.104 174.844 174.700 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 0.000 0.000 0.241 32 D C -0.304 175.500 176.300 -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 0.830 120.827 120.570 -0.955 0.000 2.530 33 I HA 0.211 4.382 4.170 0.000 0.000 0.297 33 I C -0.741 174.740 176.117 -1.059 0.000 1.011 33 I CA -0.662 59.948 61.300 -1.150 0.000 1.107 33 I CB 1.228 38.292 38.000 -1.560 0.000 1.285 33 I HN 0.019 nan 8.210 nan 0.000 0.436 34 H N 4.540 123.268 119.070 -0.571 0.000 2.717 34 H HA 0.328 4.885 4.556 0.000 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 1.033 30.536 29.762 -0.431 0.000 1.678 34 H HN 0.545 nan 8.280 nan 0.000 0.537 35 W N 1.679 122.842 121.300 -0.228 0.000 2.520 35 W HA 0.456 5.116 4.660 0.000 0.000 0.323 35 W C -0.790 175.469 176.519 -0.433 0.000 1.062 35 W CA -0.469 56.772 57.345 -0.173 0.000 1.215 35 W CB 0.992 30.410 29.460 -0.071 0.000 1.340 35 W HN 0.397 nan 8.180 nan 0.000 0.516 36 Y N 1.110 121.588 120.300 0.296 0.000 2.462 36 Y HA 0.355 4.905 4.550 0.000 0.000 0.346 36 Y C -0.016 175.915 175.900 0.051 0.000 0.976 36 Y CA -1.416 56.762 58.100 0.130 0.000 1.044 36 Y CB 1.977 40.490 38.460 0.088 0.000 1.230 36 Y HN 0.303 nan 8.280 nan 0.000 0.455 37 Q N 2.529 122.348 119.800 0.032 0.000 2.309 37 Q HA 0.450 4.790 4.340 0.000 0.000 0.264 37 Q C -1.518 174.402 176.000 -0.133 0.000 1.008 37 Q CA -0.899 54.751 55.803 -0.254 0.000 0.853 37 Q CB 2.043 30.569 28.738 -0.353 0.000 1.314 37 Q HN 0.831 nan 8.270 nan 0.000 0.448 38 Q N 3.718 123.413 119.800 -0.175 0.000 2.350 38 Q HA 0.336 4.676 4.340 0.000 0.000 0.255 38 Q C -1.391 174.557 176.000 -0.088 0.000 0.951 38 Q CA -0.420 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 -0.075 0.000 2.528 39 R HA 0.324 4.664 4.340 0.000 0.000 0.271 39 R C -0.214 176.070 176.300 -0.028 0.000 1.056 39 R CA -0.524 55.546 56.100 -0.050 0.000 1.117 39 R CB 0.789 31.066 30.300 -0.039 0.000 1.085 39 R HN 0.517 nan 8.270 nan 0.000 0.530 40 T N 4.011 118.556 114.554 -0.014 0.000 2.709 40 T HA -0.090 4.260 4.350 0.000 0.000 0.269 40 T C 0.447 175.139 174.700 -0.013 0.000 1.008 40 T CA 0.702 62.799 62.100 -0.005 0.000 1.194 40 T CB -0.344 68.525 68.868 0.001 0.000 0.986 40 T HN 0.673 nan 8.240 nan 0.000 0.508 41 N N -0.043 118.649 118.700 -0.014 0.000 2.878 41 N HA -0.133 4.607 4.740 0.000 0.000 0.247 41 N C 0.458 175.950 175.510 -0.030 0.000 1.021 41 N CA 1.357 54.395 53.050 -0.020 0.000 0.873 41 N CB -1.476 37.002 38.487 -0.016 0.000 1.128 41 N HN 0.785 nan 8.380 nan 0.000 0.571 42 G N -0.598 108.181 108.800 -0.035 0.000 2.613 42 G HA2 0.675 4.635 3.960 0.000 0.000 0.303 42 G HA3 0.675 4.635 3.960 0.000 0.000 0.303 42 G C 0.022 174.889 174.900 -0.056 0.000 1.312 42 G CA 0.267 45.342 45.100 -0.041 0.000 1.036 42 G HN 0.260 nan 8.290 nan 0.000 0.513 43 S N -0.416 115.249 115.700 -0.059 0.000 2.690 43 S HA 0.686 5.156 4.470 0.000 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 -0.769 176.550 177.300 0.031 0.000 1.223 44 P CA -0.296 62.761 63.100 -0.072 0.000 0.785 44 P CB 0.354 31.922 31.700 -0.221 0.000 0.923 45 R N 2.166 122.727 120.500 0.102 0.000 2.502 45 R HA 0.371 4.711 4.340 0.000 0.000 0.298 45 R C -1.151 175.185 176.300 0.061 0.000 1.018 45 R CA -0.947 55.195 56.100 0.069 0.000 0.899 45 R CB 0.443 30.727 30.300 -0.026 0.000 1.181 45 R HN 0.295 nan 8.270 nan 0.000 0.444 46 L N 5.392 126.632 121.223 0.029 0.000 2.628 46 L HA 0.000 4.340 4.340 0.000 0.000 0.274 46 L C -0.101 176.643 176.870 -0.211 0.000 1.209 46 L CA 0.928 55.623 54.840 -0.242 0.000 0.930 46 L CB 0.466 42.410 42.059 -0.190 0.000 1.183 46 L HN 0.881 nan 8.230 nan 0.000 0.492 47 L N 5.285 126.361 121.223 -0.245 0.000 2.349 47 L HA 0.300 4.640 4.340 0.000 0.000 0.200 47 L C 0.077 176.870 176.870 -0.129 0.000 1.064 47 L CA 0.105 54.804 54.840 -0.235 0.000 0.821 47 L CB 0.205 42.100 42.059 -0.272 0.000 1.027 47 L HN 0.457 nan 8.230 nan 0.000 0.476 48 I N 0.503 121.046 120.570 -0.046 0.000 2.722 48 I HA 0.249 4.419 4.170 0.000 0.000 0.295 48 I C -0.900 175.251 176.117 0.058 0.000 1.161 48 I CA -0.475 60.857 61.300 0.053 0.000 1.032 48 I CB 2.182 40.265 38.000 0.138 0.000 1.244 48 I HN 0.126 nan 8.210 nan 0.000 0.421 49 K N 3.970 124.420 120.400 0.084 0.000 2.328 49 K HA 0.538 4.858 4.320 0.000 0.000 0.246 49 K C -0.908 175.855 176.600 0.272 0.000 0.955 49 K CA -0.578 55.764 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 0.482 nan 8.250 nan 0.000 0.432 50 Y N 1.000 121.529 120.300 0.381 0.000 3.721 50 Y HA -0.372 4.178 4.550 0.000 0.000 0.218 50 Y C 1.025 176.993 175.900 0.114 0.000 1.188 50 Y CA 1.118 59.310 58.100 0.155 0.000 1.607 50 Y CB -2.191 36.348 38.460 0.131 0.000 1.496 50 Y HN 1.077 nan 8.280 nan 0.000 0.626 51 A N -1.985 120.943 122.820 0.180 0.000 2.624 51 A HA -0.420 3.900 4.320 0.000 0.000 0.235 51 A C 1.780 179.541 177.584 0.294 0.000 0.588 51 A CA 2.934 55.145 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 1.429 nan 8.150 nan 0.000 0.695 52 S N -1.114 114.728 115.700 0.237 0.000 2.727 52 S HA 0.298 4.768 4.470 0.000 0.000 0.249 52 S C 0.268 174.955 174.600 0.145 0.000 1.079 52 S CA 0.656 58.960 58.200 0.173 0.000 0.912 52 S CB -0.133 63.153 63.200 0.143 0.000 0.861 52 S HN 0.660 nan 8.310 nan 0.000 0.484 53 E N 3.086 123.384 120.200 0.164 0.000 2.652 53 E HA 0.152 4.502 4.350 0.000 0.000 0.255 53 E C -0.207 176.458 176.600 0.108 0.000 0.952 53 E CA 0.079 56.559 56.400 0.132 0.000 0.947 53 E CB 0.407 30.207 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 4.816 4.470 0.000 0.000 0.257 54 S C 0.352 174.978 174.600 0.042 0.000 1.265 54 S CA -0.427 57.810 58.200 0.061 0.000 0.980 54 S CB 0.615 63.848 63.200 0.055 0.000 1.017 54 S HN 0.327 nan 8.310 nan 0.000 0.577 55 I N 0.975 121.561 120.570 0.026 0.000 2.722 55 I HA 0.249 4.419 4.170 0.000 0.000 0.295 55 I C 0.077 176.200 176.117 0.010 0.000 1.161 55 I CA -0.550 60.754 61.300 0.007 0.000 1.032 55 I CB 1.853 39.837 38.000 -0.026 0.000 1.244 55 I HN 0.756 nan 8.210 nan 0.000 0.421 56 S N 2.501 118.207 115.700 0.009 0.000 2.549 56 S HA 0.553 5.023 4.470 0.000 0.000 0.279 56 S C 0.946 175.551 174.600 0.007 0.000 1.321 56 S CA 0.548 58.755 58.200 0.012 0.000 1.054 56 S CB 1.226 64.433 63.200 0.011 0.000 0.899 56 S HN 1.516 nan 8.310 nan 0.000 0.497 57 G N 1.926 110.735 108.800 0.015 0.000 2.176 57 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 57 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 57 G C -0.145 174.767 174.900 0.020 0.000 0.986 57 G CA 0.001 45.109 45.100 0.014 0.000 0.643 57 G HN 0.705 nan 8.290 nan 0.000 0.522 58 I N 1.422 122.010 120.570 0.030 0.000 2.406 58 I HA 0.364 4.534 4.170 0.000 0.000 0.290 58 I C -1.868 174.336 176.117 0.145 0.000 0.999 58 I CA -2.818 58.515 61.300 0.054 0.000 1.124 58 I CB 0.945 38.935 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 0.829 178.250 177.300 0.202 0.000 1.173 59 P CA 0.268 63.497 63.100 0.215 0.000 0.761 59 P CB 0.453 32.306 31.700 0.255 0.000 0.794 60 S N 1.980 117.736 115.700 0.094 0.000 2.660 60 S HA -0.051 4.419 4.470 0.000 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 -0.044 120.439 120.500 -0.028 0.000 2.148 61 R HA 0.155 4.495 4.340 0.000 0.000 0.223 61 R C -0.590 175.544 176.300 -0.275 0.000 1.088 61 R CA 0.514 56.495 56.100 -0.198 0.000 0.985 61 R CB -0.013 30.086 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 4.736 4.527 0.000 0.000 0.348 62 F C 0.384 176.159 175.800 -0.041 0.000 1.106 62 F CA -0.106 57.875 58.000 -0.032 0.000 1.163 62 F CB 1.664 40.656 39.000 -0.013 0.000 1.129 62 F HN -0.035 nan 8.300 nan 0.000 0.516 63 S N 1.335 117.101 115.700 0.110 0.000 2.579 63 S HA 0.928 5.398 4.470 0.000 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 0.069 108.888 108.800 0.032 0.000 2.569 64 G HA2 0.760 4.720 3.960 0.000 0.000 0.300 64 G HA3 0.760 4.720 3.960 0.000 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 -1.732 114.073 115.700 0.175 0.000 2.588 65 S HA 0.921 5.391 4.470 0.000 0.000 0.269 65 S C -0.070 174.640 174.600 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 0.795 109.635 108.800 0.067 0.000 2.570 66 G HA2 0.391 4.351 3.960 0.000 0.000 0.686 66 G HA3 0.391 4.351 3.960 0.000 0.000 0.686 66 G C -0.825 173.954 174.900 -0.201 0.000 1.257 66 G CA -0.308 44.714 45.100 -0.130 0.000 0.846 66 G HN 1.892 nan 8.290 nan 0.000 0.627 67 S N -0.742 114.668 115.700 -0.483 0.000 2.543 67 S HA 0.958 5.428 4.470 0.000 0.000 0.274 67 S C 0.835 175.218 174.600 -0.363 0.000 1.149 67 S CA 0.716 58.739 58.200 -0.295 0.000 0.866 67 S CB 1.429 64.602 63.200 -0.044 0.000 1.111 67 S HN 3.098 nan 8.310 nan 0.000 0.457 68 G N 1.837 110.568 108.800 -0.115 0.000 4.315 68 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 68 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 68 G C 0.766 175.682 174.900 0.026 0.000 1.649 68 G CA 1.037 46.115 45.100 -0.036 0.000 1.108 68 G HN 2.234 nan 8.290 nan 0.000 0.667 69 T N -2.615 111.869 114.554 -0.117 0.000 3.041 69 T HA 0.416 4.766 4.350 0.000 0.000 0.276 69 T C -0.127 174.541 174.700 -0.053 0.000 0.948 69 T CA 0.939 63.055 62.100 0.027 0.000 0.885 69 T CB 0.926 69.811 68.868 0.028 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 5.156 4.640 0.000 0.000 0.246 70 D C -1.522 174.473 176.300 -0.508 0.000 1.109 70 D CA -0.241 53.605 54.000 -0.257 0.000 0.845 70 D CB 1.502 42.216 40.800 -0.144 0.000 1.160 70 D HN 0.211 nan 8.370 nan 0.000 0.534 71 F N 0.361 120.389 119.950 0.130 0.000 2.551 71 F HA 0.395 4.922 4.527 0.000 0.000 0.316 71 F C 0.520 176.518 175.800 0.330 0.000 1.089 71 F CA -0.599 57.534 58.000 0.221 0.000 0.915 71 F CB 2.316 41.461 39.000 0.240 0.000 1.186 71 F HN -0.100 nan 8.300 nan 0.000 0.456 72 T N 3.543 118.368 114.554 0.451 0.000 2.881 72 T HA 0.515 4.865 4.350 0.000 0.000 0.290 72 T C -1.461 173.263 174.700 0.041 0.000 1.000 72 T CA -0.464 61.796 62.100 0.266 0.000 0.978 72 T CB 1.614 70.549 68.868 0.111 0.000 0.997 72 T HN 0.430 nan 8.240 nan 0.000 0.443 73 L N 2.843 123.857 121.223 -0.348 0.000 2.295 73 L HA 0.783 5.123 4.340 0.000 0.000 0.285 73 L C -0.266 176.471 176.870 -0.222 0.000 1.035 73 L CA 0.237 54.633 54.840 -0.740 0.000 0.806 73 L CB 1.423 42.369 42.059 -1.856 0.000 1.214 73 L HN 0.579 nan 8.230 nan 0.000 0.426 74 S N 4.848 120.464 115.700 -0.140 0.000 2.607 74 S HA 0.770 5.240 4.470 0.000 0.000 0.303 74 S C -0.772 173.760 174.600 -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 2.607 123.059 120.570 -0.197 0.000 2.512 75 I HA 0.329 4.499 4.170 0.000 0.000 0.287 75 I C -1.108 174.855 176.117 -0.257 0.000 1.069 75 I CA -0.690 60.406 61.300 -0.340 0.000 1.056 75 I CB 2.076 39.849 38.000 -0.379 0.000 1.229 75 I HN 0.415 nan 8.210 nan 0.000 0.429 76 N N 3.749 122.305 118.700 -0.240 0.000 2.439 76 N HA 0.291 5.032 4.740 0.000 0.000 0.249 76 N C -0.275 175.138 175.510 -0.160 0.000 1.003 76 N CA 0.453 53.404 53.050 -0.165 0.000 0.942 76 N CB 0.991 39.405 38.487 -0.123 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 4.337 4.470 0.000 0.000 0.560 77 S C -0.039 174.483 174.600 -0.129 0.000 0.724 77 S CA -0.271 57.861 58.200 -0.113 0.000 1.394 77 S CB -1.469 61.675 63.200 -0.093 0.000 0.856 77 S HN 0.259 nan 8.310 nan 0.000 0.768 78 V N 3.787 123.625 119.914 -0.126 0.000 3.566 78 V HA 0.534 4.654 4.120 0.000 0.000 0.301 78 V C 0.735 176.786 176.094 -0.072 0.000 1.105 78 V CA 1.080 63.315 62.300 -0.109 0.000 1.142 78 V CB 0.845 32.616 31.823 -0.088 0.000 1.107 78 V HN 0.986 nan 8.190 nan 0.000 0.481 79 E N -0.866 119.311 120.200 -0.039 0.000 2.389 79 E HA 0.267 4.617 4.350 0.000 0.000 0.281 79 E C 0.156 176.754 176.600 -0.003 0.000 1.072 79 E CA -0.176 56.206 56.400 -0.029 0.000 0.845 79 E CB 0.838 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 0.933 116.620 115.700 -0.021 0.000 2.429 80 S HA -0.391 4.079 4.470 0.000 0.000 0.251 80 S C 1.525 176.130 174.600 0.008 0.000 1.104 80 S CA 2.455 60.641 58.200 -0.023 0.000 1.130 80 S CB -0.694 62.479 63.200 -0.046 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 0.000 0.000 0.198 81 E C 0.709 177.372 176.600 0.106 0.000 1.007 81 E CA 1.272 57.702 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 0.385 nan 8.360 nan 0.000 0.507 82 D N 0.817 121.299 120.400 0.136 0.000 2.340 82 D HA 0.094 4.734 4.640 0.000 0.000 0.220 82 D C 0.362 176.835 176.300 0.287 0.000 1.039 82 D CA 0.162 54.320 54.000 0.262 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 1.592 122.260 120.570 0.163 0.000 2.578 83 I HA 0.189 4.359 4.170 0.000 0.000 0.286 83 I C 0.673 176.860 176.117 0.118 0.000 1.126 83 I CA 0.051 61.441 61.300 0.150 0.000 1.380 83 I CB 0.253 38.287 38.000 0.057 0.000 1.408 83 I HN -0.101 nan 8.210 nan 0.000 0.532 84 A N 6.234 129.149 122.820 0.158 0.000 2.809 84 A HA 0.496 4.816 4.320 0.000 0.000 0.310 84 A C -1.321 176.251 177.584 -0.021 0.000 1.138 84 A CA -0.817 51.210 52.037 -0.015 0.000 0.610 84 A CB 1.085 19.957 19.000 -0.213 0.000 1.432 84 A HN 0.646 nan 8.150 nan 0.000 0.597 85 N N -0.330 118.260 118.700 -0.183 0.000 2.392 85 N HA 0.596 5.336 4.740 0.000 0.000 0.283 85 N C -2.017 173.269 175.510 -0.373 0.000 1.003 85 N CA -0.105 52.853 53.050 -0.154 0.000 0.892 85 N CB 1.288 39.734 38.487 -0.068 0.000 1.193 85 N HN 0.475 nan 8.380 nan 0.000 0.487 86 Y N 1.829 121.970 120.300 -0.265 0.000 2.360 86 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 86 Y C -0.659 175.101 175.900 -0.233 0.000 1.039 86 Y CA -0.450 57.524 58.100 -0.210 0.000 1.109 86 Y CB 0.824 38.953 38.460 -0.552 0.000 1.201 86 Y HN 0.423 nan 8.280 nan 0.000 0.458 87 Y N 1.148 121.605 120.300 0.262 0.000 2.536 87 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 87 Y C -0.159 175.798 175.900 0.094 0.000 1.000 87 Y CA -1.414 56.790 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 0.726 nan 8.280 nan 0.000 0.468 88 c N 1.331 119.903 118.600 -0.047 0.000 2.493 88 c HA 0.836 5.406 4.570 0.000 0.000 0.326 88 c C -0.885 173.108 174.090 -0.161 0.000 1.200 88 c CA -0.700 55.301 56.329 -0.547 0.000 1.739 88 c CB 1.481 43.315 42.510 -1.126 0.000 2.300 88 c HN 0.847 nan 8.230 nan 0.000 0.500 89 Q N 1.928 121.570 119.800 -0.264 0.000 2.315 89 Q HA 0.519 4.859 4.340 0.000 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 -0.230 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 -0.543 0.000 2.306 90 Q HA 0.614 4.954 4.340 0.000 0.000 0.265 90 Q C -0.622 175.025 176.000 -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 30.391 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 0.200 4.670 4.470 0.000 0.000 0.248 91 S C 0.232 174.762 174.600 -0.117 0.000 1.071 91 S CA -0.183 57.646 58.200 -0.618 0.000 1.059 91 S CB -0.310 62.378 63.200 -0.853 0.000 0.923 91 S HN 0.687 nan 8.310 nan 0.000 0.516 92 N N 2.094 120.743 118.700 -0.084 0.000 2.132 92 N HA 0.102 4.842 4.740 0.000 0.000 0.187 92 N C 0.436 176.009 175.510 0.105 0.000 1.038 92 N CA 0.938 53.999 53.050 0.018 0.000 0.846 92 N CB 0.213 38.696 38.487 -0.007 0.000 1.012 92 N HN 0.393 nan 8.380 nan 0.000 0.429 93 R N -1.345 119.222 120.500 0.112 0.000 2.803 93 R HA 0.253 4.593 4.340 0.000 0.000 0.276 93 R C -1.524 174.906 176.300 0.217 0.000 0.978 93 R CA -0.891 55.305 56.100 0.160 0.000 0.939 93 R CB 1.292 31.655 30.300 0.106 0.000 1.179 93 R HN 0.174 nan 8.270 nan 0.000 0.472 94 W N 4.917 126.254 121.300 0.061 0.000 2.202 94 W HA 0.303 4.963 4.660 0.000 0.000 0.332 94 W C -1.848 174.663 176.519 -0.014 0.000 1.263 94 W CA -1.006 56.336 57.345 -0.005 0.000 1.223 94 W CB 0.736 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 -0.784 176.137 177.300 -0.631 0.000 1.275 95 P CA -0.386 61.702 63.100 -1.687 0.000 0.841 95 P CB 0.858 31.221 31.700 -2.228 0.000 1.042 96 F N 0.912 120.492 119.950 -0.617 0.000 2.650 96 F HA 0.046 4.573 4.527 0.000 0.000 0.355 96 F C 1.540 177.041 175.800 -0.498 0.000 1.163 96 F CA 0.312 58.037 58.000 -0.459 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 -0.596 113.762 114.554 -0.326 0.000 2.883 97 T HA 0.666 5.016 4.350 0.000 0.000 0.296 97 T C -1.078 173.308 174.700 -0.523 0.000 1.117 97 T CA -0.917 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 5.264 4.527 0.000 0.000 0.327 98 F C 1.064 176.850 175.800 -0.023 0.000 1.059 98 F CA -0.581 57.373 58.000 -0.077 0.000 0.953 98 F CB 1.885 40.823 39.000 -0.104 0.000 1.227 98 F HN 1.029 nan 8.300 nan 0.000 0.478 99 G N -0.074 108.889 108.800 0.272 0.000 2.507 99 G HA2 0.374 4.334 3.960 0.000 0.000 0.271 99 G HA3 0.374 4.334 3.960 0.000 0.000 0.271 99 G C 0.485 175.526 174.900 0.234 0.000 1.189 99 G CA -0.277 44.920 45.100 0.162 0.000 0.859 99 G HN 0.709 nan 8.290 nan 0.000 0.542 100 S N -0.230 115.550 115.700 0.133 0.000 2.419 100 S HA 0.294 4.764 4.470 0.000 0.000 0.233 100 S C 1.317 175.959 174.600 0.069 0.000 1.016 100 S CA 0.598 58.871 58.200 0.121 0.000 0.974 100 S CB -0.495 62.749 63.200 0.074 0.000 0.786 100 S HN 2.224 nan 8.310 nan 0.000 0.492 101 G N -0.602 108.149 108.800 -0.082 0.000 2.576 101 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 101 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 101 G C -0.874 173.927 174.900 -0.165 0.000 1.242 101 G CA -0.643 44.187 45.100 -0.449 0.000 0.819 101 G HN 0.320 nan 8.290 nan 0.000 0.655 102 T N 1.316 115.791 114.554 -0.133 0.000 3.050 102 T HA 0.486 4.836 4.350 0.000 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 1.569 70.626 68.868 0.315 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 0.170 0.000 2.312 103 K HA 0.493 4.813 4.320 0.000 0.000 0.287 103 K C -0.428 176.346 176.600 0.290 0.000 1.062 103 K CA -0.939 55.469 56.287 0.202 0.000 0.934 103 K CB 0.202 32.778 32.500 0.127 0.000 1.027 103 K HN 0.414 nan 8.250 nan 0.000 0.478 104 L N 3.014 124.477 121.223 0.401 0.000 2.418 104 L HA 0.445 4.785 4.340 0.000 0.000 0.265 104 L C -0.654 176.346 176.870 0.217 0.000 1.143 104 L CA 0.467 55.522 54.840 0.358 0.000 0.809 104 L CB 0.791 43.144 42.059 0.490 0.000 1.124 104 L HN 0.844 nan 8.230 nan 0.000 0.456 105 E N 4.077 124.366 120.200 0.148 0.000 2.313 105 E HA 0.355 4.706 4.350 0.000 0.000 0.280 105 E C -1.540 175.121 176.600 0.102 0.000 0.898 105 E CA -0.453 56.030 56.400 0.138 0.000 0.803 105 E CB 0.975 30.768 29.700 0.156 0.000 1.286 105 E HN 0.637 nan 8.360 nan 0.000 0.401 106 I N 3.594 124.211 120.570 0.079 0.000 2.472 106 I HA 0.280 4.450 4.170 0.000 0.000 0.290 106 I C 0.052 176.191 176.117 0.038 0.000 1.016 106 I CA -0.514 60.802 61.300 0.026 0.000 1.348 106 I CB 1.156 39.139 38.000 -0.028 0.000 1.417 106 I HN 0.288 nan 8.210 nan 0.000 0.521 107 K N 6.803 127.211 120.400 0.015 0.000 2.316 107 K HA 0.427 4.747 4.320 0.000 0.000 0.267 107 K C -0.458 176.052 176.600 -0.152 0.000 1.025 107 K CA -0.704 55.605 56.287 0.037 0.000 0.896 107 K CB 1.543 34.130 32.500 0.144 0.000 1.124 107 K HN 0.595 nan 8.250 nan 0.000 0.451 108 R N 0.946 121.132 120.500 -0.522 0.000 2.893 108 R HA 0.708 5.048 4.340 0.000 0.000 0.223 108 R C -0.469 175.687 176.300 -0.240 0.000 1.433 108 R CA -0.976 54.875 56.100 -0.415 0.000 1.063 108 R CB 0.394 30.387 30.300 -0.513 0.000 1.758 108 R HN 0.391 nan 8.270 nan 0.000 0.524 109 A N 0.907 123.661 122.820 -0.110 0.000 2.354 109 A HA 0.188 4.508 4.320 0.000 0.000 0.269 109 A C -0.604 177.077 177.584 0.163 0.000 1.109 109 A CA -0.650 51.414 52.037 0.044 0.000 0.800 109 A CB 0.068 19.085 19.000 0.028 0.000 1.045 109 A HN 0.696 nan 8.150 nan 0.000 0.489 110 D N 1.062 121.626 120.400 0.273 0.000 2.533 110 D HA 0.318 4.958 4.640 0.000 0.000 0.236 110 D C 0.238 176.695 176.300 0.261 0.000 1.137 110 D CA 1.414 55.631 54.000 0.362 0.000 0.867 110 D CB 0.739 41.700 40.800 0.269 0.000 1.170 110 D HN 0.677 nan 8.370 nan 0.000 0.474 111 A N 1.491 124.491 122.820 0.300 0.000 2.386 111 A HA 0.676 4.996 4.320 0.000 0.000 0.311 111 A C -0.365 177.256 177.584 0.063 0.000 1.068 111 A CA -0.698 51.440 52.037 0.169 0.000 0.743 111 A CB 1.661 20.758 19.000 0.162 0.000 1.258 111 A HN 0.549 nan 8.150 nan 0.000 0.429 112 A N 3.234 126.053 122.820 -0.002 0.000 2.316 112 A HA 0.761 5.081 4.320 0.000 0.000 0.284 112 A C -2.315 175.230 177.584 -0.065 0.000 1.115 112 A CA -1.569 50.393 52.037 -0.126 0.000 0.812 112 A CB -0.152 18.828 19.000 -0.033 0.000 1.064 112 A HN 0.630 nan 8.150 nan 0.000 0.489 113 P HA 0.153 nan 4.420 nan 0.000 0.271 113 P C -0.456 176.889 177.300 0.075 0.000 1.218 113 P CA 0.150 63.297 63.100 0.078 0.000 0.780 113 P CB 0.667 32.339 31.700 -0.048 0.000 0.901 114 T N 2.268 116.901 114.554 0.131 0.000 3.029 114 T HA 0.271 4.621 4.350 0.000 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 3.143 123.111 119.914 0.091 0.000 2.775 115 V HA 0.537 4.657 4.120 0.000 0.000 0.299 115 V C 0.373 176.522 176.094 0.091 0.000 1.062 115 V CA -0.429 61.926 62.300 0.092 0.000 1.063 115 V CB 1.365 33.199 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 0.474 4.944 4.470 0.000 0.000 0.273 116 S C -0.686 173.916 174.600 0.004 0.000 1.172 116 S CA -0.388 57.842 58.200 0.050 0.000 1.009 116 S CB 1.344 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 2.944 123.396 120.570 -0.196 0.000 2.488 117 I HA 0.721 4.891 4.170 0.000 0.000 0.299 117 I C -1.687 174.162 176.117 -0.447 0.000 0.984 117 I CA -0.755 60.468 61.300 -0.129 0.000 1.250 117 I CB 0.651 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 5.854 125.641 119.950 -0.272 0.000 2.547 118 F HA 0.547 5.074 4.527 0.000 0.000 0.316 118 F C -2.377 173.109 175.800 -0.522 0.000 1.121 118 F CA -2.301 55.483 58.000 -0.360 0.000 0.911 118 F CB 1.410 40.225 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 -2.483 174.649 177.300 -0.281 0.000 1.240 119 P CA -1.162 61.556 63.100 -0.638 0.000 0.798 119 P CB 0.154 31.534 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 0.043 62.981 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 -0.355 115.278 115.700 -0.111 0.000 2.610 121 S HA 0.160 4.630 4.470 0.000 0.000 0.273 121 S C 1.505 176.085 174.600 -0.034 0.000 1.274 121 S CA 0.065 58.231 58.200 -0.056 0.000 1.023 121 S CB 0.600 63.771 63.200 -0.050 0.000 0.962 121 S HN 0.528 nan 8.310 nan 0.000 0.523 122 S N 1.717 117.415 115.700 -0.004 0.000 2.368 122 S HA -0.179 4.291 4.470 0.000 0.000 0.225 122 S C 1.392 175.993 174.600 0.001 0.000 1.030 122 S CA 1.212 59.420 58.200 0.013 0.000 0.999 122 S CB -1.023 62.191 63.200 0.024 0.000 0.844 122 S HN 0.804 nan 8.310 nan 0.000 0.459 123 E N 1.542 121.738 120.200 -0.007 0.000 2.136 123 E HA -0.250 4.100 4.350 0.000 0.000 0.202 123 E C 2.212 178.802 176.600 -0.017 0.000 1.019 123 E CA 1.877 58.271 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 0.851 nan 8.360 nan 0.000 0.458 124 Q N 0.156 119.937 119.800 -0.030 0.000 2.033 124 Q HA -0.079 4.261 4.340 0.000 0.000 0.196 124 Q C 2.162 178.143 176.000 -0.031 0.000 0.970 124 Q CA 0.831 56.609 55.803 -0.041 0.000 0.828 124 Q CB -0.093 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 0.599 121.807 121.223 -0.025 0.000 2.051 125 L HA -0.235 4.105 4.340 0.000 0.000 0.214 125 L C 2.328 179.208 176.870 0.017 0.000 1.076 125 L CA 1.706 56.550 54.840 0.007 0.000 0.758 125 L CB -0.738 41.349 42.059 0.048 0.000 0.890 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.101 113.460 114.554 0.012 0.000 3.052 126 T HA -0.098 4.252 4.350 0.000 0.000 0.270 126 T C 1.382 176.086 174.700 0.006 0.000 1.147 126 T CA 1.306 63.413 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 -0.510 115.190 115.700 0.000 0.000 2.754 127 S HA 0.509 4.979 4.470 0.000 0.000 0.247 127 S C 1.372 175.970 174.600 -0.003 0.000 1.031 127 S CA -0.074 58.124 58.200 -0.003 0.000 1.014 127 S CB 0.381 63.574 63.200 -0.011 0.000 0.918 127 S HN 0.523 nan 8.310 nan 0.000 0.519 128 G N 0.296 109.100 108.800 0.006 0.000 2.179 128 G HA2 -0.077 3.883 3.960 0.000 0.000 0.257 128 G HA3 -0.077 3.883 3.960 0.000 0.000 0.257 128 G C 0.318 175.219 174.900 0.001 0.000 1.010 128 G CA -0.120 44.987 45.100 0.012 0.000 0.736 128 G HN 1.198 nan 8.290 nan 0.000 0.513 129 G N -1.250 107.538 108.800 -0.019 0.000 2.448 129 G HA2 0.868 4.828 3.960 0.000 0.000 0.324 129 G HA3 0.868 4.828 3.960 0.000 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 1.109 123.837 122.820 -0.152 0.000 2.569 130 A HA 0.685 5.005 4.320 0.000 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 19.854 19.000 -0.405 0.000 1.215 130 A HN 0.656 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 4.900 4.470 0.000 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 1.059 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 4.604 124.340 119.914 -0.296 0.000 2.385 132 V HA 0.335 4.455 4.120 0.000 0.000 0.269 132 V C 0.240 176.325 176.094 -0.015 0.000 1.043 132 V CA -0.513 61.692 62.300 -0.158 0.000 0.906 132 V CB 0.887 32.675 31.823 -0.059 0.000 0.995 132 V HN 0.597 nan 8.190 nan 0.000 0.467 133 V N 4.065 123.986 119.914 0.012 0.000 2.713 133 V HA 0.538 4.658 4.120 0.000 0.000 0.307 133 V C -0.010 176.152 176.094 0.113 0.000 1.052 133 V CA -0.450 61.846 62.300 -0.007 0.000 0.967 133 V CB 1.929 33.555 31.823 -0.327 0.000 1.019 133 V HN 0.981 nan 8.190 nan 0.000 0.459 134 c N 3.976 122.615 118.600 0.064 0.000 2.686 134 c HA 0.736 5.306 4.570 0.000 0.000 0.318 134 c C -1.414 172.707 174.090 0.052 0.000 1.160 134 c CA -0.623 55.740 56.329 0.057 0.000 1.396 134 c CB 0.910 43.431 42.510 0.019 0.000 1.924 134 c HN 0.659 nan 8.230 nan 0.000 0.471 135 F N 5.740 125.797 119.950 0.178 0.000 2.467 135 F HA 0.611 5.138 4.527 0.000 0.000 0.336 135 F C -0.113 175.761 175.800 0.123 0.000 1.123 135 F CA -1.265 56.813 58.000 0.130 0.000 0.964 135 F CB 1.571 40.661 39.000 0.151 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 0.352 0.000 2.335 136 L HA 0.360 4.700 4.340 0.000 0.000 0.268 136 L C -0.396 176.743 176.870 0.448 0.000 1.037 136 L CA -0.111 54.922 54.840 0.321 0.000 0.895 136 L CB 0.321 42.522 42.059 0.237 0.000 1.266 136 L HN 0.619 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 0.000 0.000 0.299 137 N C 0.005 175.595 175.510 0.133 0.000 1.075 137 N CA -0.703 52.444 53.050 0.161 0.000 0.884 137 N CB 1.125 39.641 38.487 0.049 0.000 1.194 137 N HN 0.413 nan 8.380 nan 0.000 0.491 138 N N 1.137 119.813 118.700 -0.041 0.000 2.725 138 N HA -0.183 4.557 4.740 0.000 0.000 0.251 138 N C -1.049 174.481 175.510 0.034 0.000 1.031 138 N CA 0.763 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 0.383 nan 8.380 nan 0.000 0.543 139 F N -0.764 119.256 119.950 0.116 0.000 2.461 139 F HA 0.808 5.335 4.527 0.000 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 0.774 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 0.770 121.390 120.300 0.532 0.000 2.380 140 Y HA 0.306 4.856 4.550 0.000 0.000 0.320 140 Y C -2.957 173.230 175.900 0.479 0.000 1.272 140 Y CA -2.062 56.333 58.100 0.491 0.000 1.165 140 Y CB 1.466 40.108 38.460 0.305 0.000 1.319 140 Y HN 0.565 nan 8.280 nan 0.000 0.443 141 P HA -0.021 nan 4.420 nan 0.000 0.272 141 P C -0.325 176.889 177.300 -0.142 0.000 1.243 141 P CA 0.267 62.917 63.100 -0.750 0.000 0.803 141 P CB 0.810 32.207 31.700 -0.504 0.000 0.974 142 K N -0.764 119.372 120.400 -0.441 0.000 2.486 142 K HA 0.045 4.365 4.320 0.000 0.000 0.194 142 K C 0.010 176.657 176.600 0.077 0.000 1.033 142 K CA 0.382 56.522 56.287 -0.245 0.000 1.004 142 K CB -0.247 31.517 32.500 -1.225 0.000 0.798 142 K HN 0.237 nan 8.250 nan 0.000 0.495 143 D N 1.886 122.220 120.400 -0.110 0.000 2.371 143 D HA 0.205 4.845 4.640 0.000 0.000 0.256 143 D C -0.357 175.857 176.300 -0.142 0.000 1.193 143 D CA 0.419 54.345 54.000 -0.124 0.000 0.881 143 D CB 1.140 41.826 40.800 -0.191 0.000 1.143 143 D HN 0.260 nan 8.370 nan 0.000 0.473 144 I N 1.584 122.115 120.570 -0.064 0.000 2.882 144 I HA 0.161 4.331 4.170 0.000 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 2.152 39.921 38.000 -0.384 0.000 1.340 144 I HN 0.165 nan 8.210 nan 0.000 0.462 145 N N 5.125 123.816 118.700 -0.015 0.000 2.296 145 N HA 0.496 5.236 4.740 0.000 0.000 0.294 145 N C -1.537 173.982 175.510 0.015 0.000 1.033 145 N CA -0.401 52.673 53.050 0.041 0.000 0.839 145 N CB 3.093 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 1.342 121.285 119.914 0.048 0.000 2.555 146 V HA 0.480 4.600 4.120 0.000 0.000 0.302 146 V C -0.649 175.452 176.094 0.013 0.000 1.038 146 V CA -0.601 61.694 62.300 -0.008 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 5.292 125.647 120.400 -0.076 0.000 2.316 147 K HA 0.481 4.801 4.320 0.000 0.000 0.251 147 K C -1.990 174.532 176.600 -0.130 0.000 0.934 147 K CA -0.673 55.603 56.287 -0.019 0.000 0.802 147 K CB 1.660 34.157 32.500 -0.006 0.000 1.171 147 K HN 0.684 nan 8.250 nan 0.000 0.426 148 W N 3.453 124.774 121.300 0.034 0.000 2.475 148 W HA 0.417 5.077 4.660 0.000 0.000 0.317 148 W C -0.414 176.118 176.519 0.021 0.000 1.046 148 W CA -0.547 56.824 57.345 0.044 0.000 1.215 148 W CB 1.648 31.143 29.460 0.058 0.000 1.335 148 W HN 0.292 nan 8.180 nan 0.000 0.471 149 K N 4.254 124.787 120.400 0.220 0.000 2.345 149 K HA 0.595 4.915 4.320 0.000 0.000 0.255 149 K C -0.864 175.776 176.600 0.067 0.000 0.934 149 K CA -0.862 55.485 56.287 0.099 0.000 0.801 149 K CB 2.185 34.697 32.500 0.020 0.000 1.137 149 K HN 0.364 nan 8.250 nan 0.000 0.424 150 I N 3.003 123.536 120.570 -0.061 0.000 2.382 150 I HA 0.077 4.247 4.170 0.000 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 39.171 38.000 -0.438 0.000 1.288 150 I HN 0.731 nan 8.210 nan 0.000 0.448 151 D N 5.431 125.661 120.400 -0.284 0.000 2.811 151 D HA -0.205 4.435 4.640 0.000 0.000 0.231 151 D C 1.086 177.325 176.300 -0.102 0.000 1.157 151 D CA 1.504 55.403 54.000 -0.168 0.000 0.716 151 D CB -0.762 39.977 40.800 -0.101 0.000 1.077 151 D HN 1.153 nan 8.370 nan 0.000 0.428 152 G N -1.458 107.287 108.800 -0.091 0.000 2.195 152 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 152 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 152 G C 0.323 175.199 174.900 -0.039 0.000 0.984 152 G CA 0.429 45.497 45.100 -0.053 0.000 0.633 152 G HN 0.511 nan 8.290 nan 0.000 0.525 153 S N 0.452 116.121 115.700 -0.052 0.000 2.451 153 S HA 0.498 4.968 4.470 0.000 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 1.960 122.169 120.200 0.014 0.000 2.480 154 E HA 0.032 4.382 4.350 0.000 0.000 0.258 154 E C -0.108 176.526 176.600 0.056 0.000 0.984 154 E CA -0.030 56.400 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 0.000 0.000 0.301 155 R C -0.232 176.128 176.300 0.099 0.000 0.962 155 R CA -0.038 56.112 56.100 0.083 0.000 0.882 155 R CB 1.111 31.460 30.300 0.081 0.000 1.143 155 R HN 0.657 nan 8.270 nan 0.000 0.452 156 Q N 1.317 121.147 119.800 0.049 0.000 2.210 156 Q HA 0.292 4.632 4.340 0.000 0.000 0.252 156 Q C -0.559 175.448 176.000 0.011 0.000 0.811 156 Q CA -0.191 55.641 55.803 0.049 0.000 0.953 156 Q CB 0.789 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 0.151 118.846 118.700 -0.008 0.000 2.479 157 N HA 0.395 5.135 4.740 0.000 0.000 0.285 157 N C 0.448 175.920 175.510 -0.063 0.000 1.075 157 N CA 0.918 53.955 53.050 -0.022 0.000 0.967 157 N CB 1.382 39.864 38.487 -0.009 0.000 1.137 157 N HN 0.251 nan 8.380 nan 0.000 0.472 158 G N -0.186 108.575 108.800 -0.065 0.000 2.159 158 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 158 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 158 G C -0.382 174.419 174.900 -0.165 0.000 0.977 158 G CA 0.074 45.112 45.100 -0.102 0.000 0.652 158 G HN 0.460 nan 8.290 nan 0.000 0.531 159 V N 1.669 121.493 119.914 -0.150 0.000 2.350 159 V HA 0.611 4.731 4.120 0.000 0.000 0.276 159 V C 0.518 176.573 176.094 -0.065 0.000 1.028 159 V CA -0.450 61.740 62.300 -0.184 0.000 0.860 159 V CB 1.507 33.223 31.823 -0.178 0.000 0.990 159 V HN 0.295 nan 8.190 nan 0.000 0.453 160 L N 5.802 126.983 121.223 -0.069 0.000 2.319 160 L HA 0.571 4.911 4.340 0.000 0.000 0.281 160 L C -0.148 176.695 176.870 -0.045 0.000 1.005 160 L CA -0.450 54.376 54.840 -0.023 0.000 0.828 160 L CB 1.552 43.596 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 5.221 4.740 0.000 0.000 0.279 161 N C -0.748 174.519 175.510 -0.405 0.000 1.182 161 N CA -0.367 52.471 53.050 -0.354 0.000 0.969 161 N CB 2.129 40.210 38.487 -0.675 0.000 1.201 161 N HN 0.422 nan 8.380 nan 0.000 0.523 162 S N 0.273 115.612 115.700 -0.601 0.000 2.603 162 S HA 0.486 4.956 4.470 0.000 0.000 0.274 162 S C -1.729 172.728 174.600 -0.239 0.000 1.168 162 S CA -0.784 57.297 58.200 -0.199 0.000 0.963 162 S CB 0.493 63.674 63.200 -0.032 0.000 1.078 162 S HN 0.424 nan 8.310 nan 0.000 0.477 163 W N 2.683 124.058 121.300 0.125 0.000 2.639 163 W HA 0.482 5.142 4.660 0.000 0.000 0.347 163 W C 0.351 176.939 176.519 0.115 0.000 1.067 163 W CA -0.832 56.602 57.345 0.148 0.000 1.218 163 W CB 1.829 31.385 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 0.000 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 2.106 71.015 68.868 0.069 0.000 1.037 164 T HN 0.189 nan 8.240 nan 0.000 0.481 165 D N 0.830 121.318 120.400 0.146 0.000 2.371 165 D HA 0.182 4.822 4.640 0.000 0.000 0.242 165 D C 0.427 176.711 176.300 -0.027 0.000 1.218 165 D CA -0.021 54.066 54.000 0.145 0.000 0.945 165 D CB 0.487 41.343 40.800 0.093 0.000 1.137 165 D HN 0.689 nan 8.370 nan 0.000 0.464 166 Q N 0.781 120.478 119.800 -0.171 0.000 2.326 166 Q HA -0.087 4.253 4.340 0.000 0.000 0.314 166 Q C -0.851 174.945 176.000 -0.340 0.000 1.091 166 Q CA 0.331 55.728 55.803 -0.677 0.000 0.974 166 Q CB 0.514 28.968 28.738 -0.473 0.000 1.220 166 Q HN 0.379 nan 8.270 nan 0.000 0.398 167 D N 0.497 120.675 120.400 -0.371 0.000 2.304 167 D HA 0.070 4.710 4.640 0.000 0.000 0.250 167 D C 0.180 176.393 176.300 -0.145 0.000 1.107 167 D CA 0.022 53.898 54.000 -0.206 0.000 0.885 167 D CB 0.908 41.591 40.800 -0.196 0.000 1.192 167 D HN 0.499 nan 8.370 nan 0.000 0.436 168 S N 2.934 118.581 115.700 -0.088 0.000 2.679 168 S HA 0.114 4.584 4.470 0.000 0.000 0.233 168 S C 0.795 175.368 174.600 -0.045 0.000 0.951 168 S CA -0.228 57.943 58.200 -0.050 0.000 0.973 168 S CB 0.060 63.248 63.200 -0.020 0.000 0.778 168 S HN 0.343 nan 8.310 nan 0.000 0.477 169 K N 1.645 122.007 120.400 -0.064 0.000 2.329 169 K HA 0.145 4.465 4.320 0.000 0.000 0.198 169 K C 0.459 177.022 176.600 -0.061 0.000 1.085 169 K CA 1.001 57.255 56.287 -0.054 0.000 0.961 169 K CB 0.030 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 -0.836 119.514 120.400 -0.084 0.000 2.602 170 D HA 0.069 4.709 4.640 0.000 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 -0.310 115.302 115.700 -0.146 0.000 3.587 171 S HA -0.185 4.285 4.470 0.000 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 -2.389 60.700 63.200 -0.185 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 5.170 4.350 0.000 0.000 0.275 172 T C -0.390 174.058 174.700 -0.419 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 0.000 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 2.683 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 2.338 117.834 115.700 -0.340 0.000 2.537 174 S HA 0.679 5.149 4.470 0.000 0.000 0.270 174 S C -1.439 173.240 174.600 0.131 0.000 1.142 174 S CA -0.885 57.200 58.200 -0.191 0.000 0.870 174 S CB 2.113 65.230 63.200 -0.138 0.000 1.112 174 S HN 0.653 nan 8.310 nan 0.000 0.466 175 M N 2.306 122.069 119.600 0.272 0.000 2.572 175 M HA 0.652 5.132 4.480 0.000 0.000 0.299 175 M C -1.523 174.811 176.300 0.057 0.000 1.205 175 M CA -0.498 54.838 55.300 0.061 0.000 0.876 175 M CB 2.137 34.719 32.600 -0.031 0.000 1.728 175 M HN 0.726 nan 8.290 nan 0.000 0.458 176 S N 2.032 117.693 115.700 -0.066 0.000 2.745 176 S HA 0.411 4.881 4.470 0.000 0.000 0.283 176 S C -0.904 173.688 174.600 -0.013 0.000 1.170 176 S CA -0.586 57.677 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 2.685 118.426 115.700 0.069 0.000 2.489 177 S HA 0.599 5.069 4.470 0.000 0.000 0.277 177 S C -0.410 174.312 174.600 0.203 0.000 1.230 177 S CA -0.169 58.123 58.200 0.153 0.000 1.053 177 S CB 0.446 63.864 63.200 0.365 0.000 0.955 177 S HN 0.770 nan 8.310 nan 0.000 0.488 178 T N 5.987 120.562 114.554 0.035 0.000 2.934 178 T HA 0.292 4.642 4.350 0.000 0.000 0.328 178 T C -0.893 173.631 174.700 -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 0.605 4.945 4.340 0.000 0.000 0.285 179 L C -0.284 176.336 176.870 -0.417 0.000 1.074 179 L CA 0.463 54.875 54.840 -0.713 0.000 0.817 179 L CB 0.577 41.829 42.059 -1.345 0.000 1.168 179 L HN 0.468 nan 8.230 nan 0.000 0.434 180 T N 6.999 121.388 114.554 -0.275 0.000 2.833 180 T HA 0.598 4.948 4.350 0.000 0.000 0.297 180 T C -0.096 174.528 174.700 -0.128 0.000 1.015 180 T CA -0.324 61.661 62.100 -0.193 0.000 0.963 180 T CB 0.581 69.362 68.868 -0.146 0.000 0.955 180 T HN 0.504 nan 8.240 nan 0.000 0.449 181 L N 1.878 123.038 121.223 -0.104 0.000 2.267 181 L HA 0.713 5.053 4.340 0.000 0.000 0.264 181 L C 1.065 177.932 176.870 -0.004 0.000 1.021 181 L CA -1.332 53.498 54.840 -0.016 0.000 0.861 181 L CB 1.281 43.386 42.059 0.077 0.000 1.443 181 L HN 0.559 nan 8.230 nan 0.000 0.475 182 T N -3.576 111.006 114.554 0.046 0.000 2.874 182 T HA 0.189 4.539 4.350 0.000 0.000 0.281 182 T C 0.753 175.512 174.700 0.099 0.000 0.994 182 T CA -0.668 61.460 62.100 0.046 0.000 1.015 182 T CB 1.634 70.530 68.868 0.047 0.000 1.028 182 T HN 0.641 nan 8.240 nan 0.000 0.523 183 K N 0.414 120.868 120.400 0.091 0.000 2.074 183 K HA -0.210 4.110 4.320 0.000 0.000 0.209 183 K C 1.366 178.076 176.600 0.184 0.000 1.048 183 K CA 2.070 58.453 56.287 0.160 0.000 0.926 183 K CB -0.416 32.149 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 0.000 0.000 0.193 184 D C 1.745 178.108 176.300 0.104 0.000 0.999 184 D CA 1.724 55.772 54.000 0.081 0.000 0.850 184 D CB -0.462 40.370 40.800 0.054 0.000 0.994 184 D HN 0.297 nan 8.370 nan 0.000 0.450 185 E N -0.930 119.350 120.200 0.132 0.000 2.233 185 E HA -0.241 4.110 4.350 0.000 0.000 0.199 185 E C 1.844 178.640 176.600 0.326 0.000 1.004 185 E CA 0.949 57.464 56.400 0.190 0.000 0.819 185 E CB -0.306 29.503 29.700 0.181 0.000 0.738 185 E HN 0.476 nan 8.360 nan 0.000 0.478 186 Y N 0.648 121.048 120.300 0.166 0.000 2.347 186 Y HA 0.094 4.644 4.550 0.000 0.000 0.294 186 Y C 1.475 177.494 175.900 0.198 0.000 1.117 186 Y CA 1.126 59.361 58.100 0.225 0.000 1.184 186 Y CB 0.156 38.672 38.460 0.094 0.000 1.047 186 Y HN -0.028 nan 8.280 nan 0.000 0.546 187 E N 1.322 121.530 120.200 0.012 0.000 2.515 187 E HA -0.124 4.226 4.350 0.000 0.000 0.201 187 E C 0.505 177.028 176.600 -0.128 0.000 1.071 187 E CA 0.661 56.999 56.400 -0.104 0.000 0.880 187 E CB -0.306 29.387 29.700 -0.012 0.000 0.828 187 E HN 0.679 nan 8.360 nan 0.000 0.540 188 R N -0.026 120.389 120.500 -0.143 0.000 2.776 188 R HA 0.277 4.617 4.340 0.000 0.000 0.391 188 R C -0.434 175.513 176.300 -0.588 0.000 1.116 188 R CA -0.375 55.549 56.100 -0.293 0.000 1.056 188 R CB 0.220 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 0.001 119.009 119.070 -0.104 0.000 3.087 189 H HA 0.148 4.704 4.556 0.000 0.000 0.348 189 H C -0.571 174.610 175.328 -0.245 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 -0.258 0.000 1.875 189 H HN 0.209 nan 8.280 nan 0.000 0.512 190 N N 1.548 120.169 118.700 -0.132 0.000 2.063 190 N HA -0.094 4.646 4.740 0.000 0.000 0.192 190 N C 0.274 175.640 175.510 -0.239 0.000 1.071 190 N CA 1.034 53.991 53.050 -0.154 0.000 0.858 190 N CB 0.320 38.735 38.487 -0.120 0.000 1.050 190 N HN 0.538 nan 8.380 nan 0.000 0.434 191 S N -1.025 114.494 115.700 -0.303 0.000 2.608 191 S HA 0.420 4.890 4.470 0.000 0.000 0.291 191 S C -1.326 172.977 174.600 -0.494 0.000 1.146 191 S CA -0.739 57.251 58.200 -0.351 0.000 1.043 191 S CB 1.207 64.286 63.200 -0.201 0.000 1.037 191 S HN 0.277 nan 8.310 nan 0.000 0.520 192 Y N 0.790 120.885 120.300 -0.341 0.000 2.331 192 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 192 Y C 0.842 176.790 175.900 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 0.966 nan 8.280 nan 0.000 0.458 193 T N -0.935 113.724 114.554 0.175 0.000 2.949 193 T HA 0.652 5.002 4.350 0.000 0.000 0.287 193 T C -0.874 173.704 174.700 -0.204 0.000 1.034 193 T CA -0.849 61.266 62.100 0.025 0.000 1.018 193 T CB 1.785 70.638 68.868 -0.025 0.000 1.135 193 T HN 0.821 nan 8.240 nan 0.000 0.532 194 c N 2.293 120.688 118.600 -0.341 0.000 2.781 194 c HA 0.522 5.092 4.570 0.000 0.000 0.348 194 c C -0.763 173.113 174.090 -0.358 0.000 1.051 194 c CA -0.396 55.532 56.329 -0.669 0.000 1.347 194 c CB -0.546 41.434 42.510 -0.884 0.000 1.846 194 c HN 0.999 nan 8.230 nan 0.000 0.473 195 E N 3.529 123.557 120.200 -0.287 0.000 2.216 195 E HA 0.622 4.972 4.350 0.000 0.000 0.279 195 E C -0.217 176.302 176.600 -0.134 0.000 0.997 195 E CA -0.285 56.020 56.400 -0.159 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 2.616 125.380 122.820 -0.093 0.000 2.304 196 A HA 0.430 4.750 4.320 0.000 0.000 0.314 196 A C -0.462 177.096 177.584 -0.044 0.000 1.187 196 A CA -0.702 51.290 52.037 -0.075 0.000 0.810 196 A CB 0.978 19.931 19.000 -0.077 0.000 1.183 196 A HN 0.496 nan 8.150 nan 0.000 0.487 197 T N 3.556 118.088 114.554 -0.036 0.000 2.770 197 T HA 0.453 4.803 4.350 0.000 0.000 0.297 197 T C -0.619 174.079 174.700 -0.003 0.000 0.997 197 T CA 0.001 62.091 62.100 -0.017 0.000 0.949 197 T CB -0.020 68.833 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 4.838 4.556 0.000 0.000 0.361 198 H C 0.799 176.096 175.328 -0.052 0.000 1.108 198 H CA -0.748 55.237 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 2.136 122.312 120.400 -0.372 0.000 2.385 199 K HA -0.188 4.132 4.320 0.000 0.000 0.202 199 K C 0.780 177.421 176.600 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 0.651 nan 8.250 nan 0.000 0.479 200 T N -2.845 111.919 114.554 0.350 0.000 3.067 200 T HA 0.026 4.376 4.350 0.000 0.000 0.261 200 T C 0.805 175.583 174.700 0.129 0.000 1.110 200 T CA 0.269 62.519 62.100 0.251 0.000 1.113 200 T CB 0.252 69.271 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 0.000 0.000 0.274 201 S C 1.070 175.691 174.600 0.036 0.000 1.168 201 S CA -0.095 58.139 58.200 0.058 0.000 0.963 201 S CB 1.515 64.743 63.200 0.046 0.000 1.078 201 S HN 0.374 nan 8.310 nan 0.000 0.477 202 T N 2.020 116.587 114.554 0.021 0.000 2.684 202 T HA -0.017 4.333 4.350 0.000 0.000 0.267 202 T C 0.914 175.616 174.700 0.004 0.000 1.036 202 T CA 1.161 63.266 62.100 0.008 0.000 1.148 202 T CB -0.472 68.399 68.868 0.005 0.000 0.863 202 T HN 0.489 nan 8.240 nan 0.000 0.436 203 S N 3.728 119.431 115.700 0.006 0.000 2.537 203 S HA 0.430 4.900 4.470 0.000 0.000 0.275 203 S C -2.205 172.395 174.600 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 32.155 31.700 -0.025 0.000 0.898 205 I N 2.354 122.910 120.570 -0.024 0.000 2.325 205 I HA 0.230 4.400 4.170 0.000 0.000 0.291 205 I C 0.773 176.863 176.117 -0.046 0.000 1.019 205 I CA -0.775 60.509 61.300 -0.027 0.000 1.302 205 I CB 1.376 39.363 38.000 -0.023 0.000 1.401 205 I HN 0.171 nan 8.210 nan 0.000 0.485 206 V N 4.280 124.168 119.914 -0.043 0.000 2.864 206 V HA 0.717 4.837 4.120 0.000 0.000 0.314 206 V C -0.814 175.250 176.094 -0.049 0.000 1.073 206 V CA -0.666 61.598 62.300 -0.060 0.000 0.956 206 V CB 2.281 34.073 31.823 -0.052 0.000 1.023 206 V HN 0.607 nan 8.190 nan 0.000 0.435 207 K N 2.493 122.856 120.400 -0.063 0.000 2.581 207 K HA 0.665 4.985 4.320 0.000 0.000 0.249 207 K C -1.104 175.500 176.600 0.007 0.000 0.966 207 K CA -0.278 55.989 56.287 -0.034 0.000 0.811 207 K CB 2.118 34.585 32.500 -0.054 0.000 1.223 207 K HN 0.930 nan 8.250 nan 0.000 0.438 208 S N 1.465 117.204 115.700 0.065 0.000 2.810 208 S HA 0.861 5.331 4.470 0.000 0.000 0.315 208 S C -1.052 173.719 174.600 0.286 0.000 1.138 208 S CA -0.867 57.421 58.200 0.146 0.000 0.889 208 S CB 1.305 64.536 63.200 0.052 0.000 1.236 208 S HN 0.568 nan 8.310 nan 0.000 0.548 209 F N -0.571 119.434 119.950 0.092 0.000 2.686 209 F HA 0.586 5.113 4.527 0.000 0.000 0.315 209 F C -2.033 173.864 175.800 0.162 0.000 1.088 209 F CA -0.944 57.115 58.000 0.098 0.000 1.034 209 F CB 0.318 39.371 39.000 0.088 0.000 1.280 209 F HN 0.369 nan 8.300 nan 0.000 0.463 210 N N 2.604 121.266 118.700 -0.062 0.000 2.473 210 N HA 0.412 5.152 4.740 0.000 0.000 0.291 210 N C 0.656 176.172 175.510 0.010 0.000 1.083 210 N CA -0.903 52.066 53.050 -0.136 0.000 0.951 210 N CB 1.881 40.342 38.487 -0.043 0.000 1.164 210 N HN 0.823 nan 8.380 nan 0.000 0.480 211 R N 1.303 121.788 120.500 -0.025 0.000 2.189 211 R HA -0.050 4.290 4.340 0.000 0.000 0.223 211 R C 0.039 176.395 176.300 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 4.740 4.740 0.000 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