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 2dqt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGD TYLDWFLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 1.142 121.049 119.914 -0.011 0.000 2.407 2 V HA 0.396 4.510 4.120 -0.010 0.000 0.278 2 V C -0.184 175.909 176.094 -0.001 0.000 1.037 2 V CA -0.636 61.662 62.300 -0.004 0.000 0.900 2 V CB 1.195 33.025 31.823 0.011 0.000 0.983 2 V HN 0.404 nan 8.190 nan 0.000 0.459 3 L N 6.936 128.166 121.223 0.012 0.000 2.265 3 L HA 0.511 4.845 4.340 -0.010 0.000 0.288 3 L C -0.105 176.783 176.870 0.030 0.000 1.058 3 L CA 0.200 55.054 54.840 0.024 0.000 0.809 3 L CB 1.001 43.077 42.059 0.028 0.000 1.179 3 L HN 0.495 nan 8.230 nan 0.000 0.429 4 M N 4.259 123.878 119.600 0.032 0.000 2.129 4 M HA 0.368 4.842 4.480 -0.010 0.000 0.348 4 M C -0.338 176.001 176.300 0.066 0.000 1.116 4 M CA -0.165 55.156 55.300 0.035 0.000 1.022 4 M CB 0.948 33.550 32.600 0.004 0.000 1.599 4 M HN 0.489 nan 8.290 nan 0.000 0.449 5 T N 3.721 118.320 114.554 0.076 0.000 2.786 5 T HA 0.485 4.829 4.350 -0.010 0.000 0.283 5 T C -0.121 174.642 174.700 0.105 0.000 0.992 5 T CA -0.582 61.569 62.100 0.084 0.000 0.954 5 T CB 1.579 70.491 68.868 0.072 0.000 0.934 5 T HN 0.501 nan 8.240 nan 0.000 0.440 6 Q N 1.827 121.694 119.800 0.112 0.000 2.274 6 Q HA 0.670 5.003 4.340 -0.010 0.000 0.260 6 Q C -0.465 175.603 176.000 0.115 0.000 0.974 6 Q CA -0.828 55.059 55.803 0.140 0.000 0.876 6 Q CB 1.768 30.602 28.738 0.161 0.000 1.297 6 Q HN 0.795 nan 8.270 nan 0.000 0.446 7 T N -0.502 114.126 114.554 0.124 0.000 2.971 7 T HA 0.588 4.931 4.350 -0.010 0.000 0.304 7 T C -2.745 172.008 174.700 0.087 0.000 1.038 7 T CA -1.665 60.488 62.100 0.088 0.000 1.007 7 T CB 1.850 70.761 68.868 0.071 0.000 1.055 7 T HN 0.290 nan 8.240 nan 0.000 0.451 8 P HA 0.429 nan 4.420 nan 0.000 0.293 8 P C 0.657 177.987 177.300 0.051 0.000 1.304 8 P CA -0.868 62.261 63.100 0.048 0.000 0.767 8 P CB 1.472 33.192 31.700 0.033 0.000 1.247 9 L N -1.413 119.828 121.223 0.031 0.000 2.162 9 L HA 0.069 4.403 4.340 -0.010 0.000 0.205 9 L C 1.506 178.388 176.870 0.021 0.000 1.086 9 L CA 1.313 56.166 54.840 0.023 0.000 0.778 9 L CB -0.289 41.769 42.059 -0.001 0.000 0.928 9 L HN 0.367 nan 8.230 nan 0.000 0.446 10 S N -0.459 115.252 115.700 0.019 0.000 2.536 10 S HA 0.598 5.062 4.470 -0.010 0.000 0.287 10 S C -1.328 173.299 174.600 0.046 0.000 1.101 10 S CA -0.518 57.702 58.200 0.033 0.000 0.950 10 S CB 1.836 65.041 63.200 0.009 0.000 1.056 10 S HN 0.013 nan 8.310 nan 0.000 0.481 11 L N 5.911 127.173 121.223 0.066 0.000 2.415 11 L HA 0.636 4.970 4.340 -0.010 0.000 0.268 11 L C -2.809 174.111 176.870 0.083 0.000 0.984 11 L CA -1.721 53.155 54.840 0.059 0.000 0.853 11 L CB 1.781 43.862 42.059 0.037 0.000 1.215 11 L HN 0.369 nan 8.230 nan 0.000 0.419 12 P HA 0.363 nan 4.420 nan 0.000 0.282 12 P C -1.166 176.186 177.300 0.087 0.000 1.274 12 P CA -0.178 63.003 63.100 0.135 0.000 0.770 12 P CB 1.206 33.022 31.700 0.193 0.000 0.867 13 V N 0.709 120.664 119.914 0.069 0.000 3.040 13 V HA 0.748 4.862 4.120 -0.010 0.000 0.312 13 V C -0.521 175.585 176.094 0.020 0.000 1.115 13 V CA -0.850 61.469 62.300 0.033 0.000 0.998 13 V CB 2.295 34.125 31.823 0.013 0.000 1.042 13 V HN 0.297 nan 8.190 nan 0.000 0.433 14 S N 2.612 118.314 115.700 0.002 0.000 2.565 14 S HA 0.667 5.131 4.470 -0.010 0.000 0.290 14 S C -0.225 174.366 174.600 -0.015 0.000 1.150 14 S CA -0.695 57.499 58.200 -0.010 0.000 1.058 14 S CB 1.351 64.543 63.200 -0.015 0.000 1.032 14 S HN 0.781 nan 8.310 nan 0.000 0.510 15 L N 2.526 123.739 121.223 -0.017 0.000 2.584 15 L HA 0.263 4.597 4.340 -0.010 0.000 0.272 15 L C 1.455 178.310 176.870 -0.025 0.000 1.195 15 L CA 0.727 55.556 54.840 -0.018 0.000 0.920 15 L CB -0.362 41.688 42.059 -0.016 0.000 1.173 15 L HN 1.164 nan 8.230 nan 0.000 0.489 16 G N 2.113 110.893 108.800 -0.033 0.000 2.218 16 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.216 16 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.216 16 G C 0.128 175.001 174.900 -0.046 0.000 0.994 16 G CA -0.254 44.822 45.100 -0.040 0.000 0.637 16 G HN 0.591 nan 8.290 nan 0.000 0.505 17 D N 0.329 120.704 120.400 -0.042 0.000 2.384 17 D HA 0.486 5.120 4.640 -0.010 0.000 0.244 17 D C 0.615 176.875 176.300 -0.065 0.000 1.251 17 D CA 0.253 54.227 54.000 -0.044 0.000 0.961 17 D CB 0.403 41.184 40.800 -0.032 0.000 1.116 17 D HN 0.388 nan 8.370 nan 0.000 0.484 18 Q N -0.137 119.624 119.800 -0.066 0.000 2.307 18 Q HA 0.612 4.946 4.340 -0.010 0.000 0.262 18 Q C -1.625 174.322 176.000 -0.089 0.000 0.961 18 Q CA -0.855 54.895 55.803 -0.089 0.000 0.882 18 Q CB 1.338 30.029 28.738 -0.079 0.000 1.264 18 Q HN 0.466 nan 8.270 nan 0.000 0.446 19 A N 2.667 125.414 122.820 -0.122 0.000 2.337 19 A HA 0.691 5.004 4.320 -0.010 0.000 0.329 19 A C -0.966 176.526 177.584 -0.153 0.000 1.146 19 A CA -0.519 51.443 52.037 -0.126 0.000 0.800 19 A CB 1.813 20.726 19.000 -0.146 0.000 1.220 19 A HN 0.612 nan 8.150 nan 0.000 0.472 20 S N 2.231 117.855 115.700 -0.127 0.000 2.672 20 S HA 0.691 5.154 4.470 -0.010 0.000 0.291 20 S C -1.019 173.517 174.600 -0.106 0.000 1.145 20 S CA -0.483 57.640 58.200 -0.128 0.000 1.013 20 S CB 0.290 63.440 63.200 -0.082 0.000 1.017 20 S HN 0.554 nan 8.310 nan 0.000 0.487 21 I N 3.313 123.796 120.570 -0.145 0.000 2.433 21 I HA 0.437 4.601 4.170 -0.010 0.000 0.292 21 I C 0.236 176.415 176.117 0.102 0.000 1.001 21 I CA -0.596 60.682 61.300 -0.037 0.000 1.119 21 I CB 2.165 40.126 38.000 -0.066 0.000 1.289 21 I HN 0.641 nan 8.210 nan 0.000 0.438 22 S N 4.989 120.802 115.700 0.188 0.000 2.578 22 S HA 0.575 5.039 4.470 -0.010 0.000 0.283 22 S C -0.953 173.861 174.600 0.358 0.000 1.195 22 S CA -0.412 57.939 58.200 0.251 0.000 1.050 22 S CB 1.294 64.581 63.200 0.146 0.000 1.012 22 S HN 0.775 nan 8.310 nan 0.000 0.511 23 c N 6.605 125.437 118.600 0.387 0.000 2.599 23 c HA 0.677 5.240 4.570 -0.010 0.000 0.354 23 c C -0.817 173.444 174.090 0.285 0.000 1.092 23 c CA -0.669 55.836 56.329 0.294 0.000 1.280 23 c CB 0.641 43.261 42.510 0.183 0.000 1.829 23 c HN 1.009 nan 8.230 nan 0.000 0.454 24 R N 4.086 124.701 120.500 0.192 0.000 2.562 24 R HA 0.705 5.039 4.340 -0.010 0.000 0.298 24 R C -0.349 176.040 176.300 0.148 0.000 0.961 24 R CA 0.105 56.309 56.100 0.174 0.000 0.881 24 R CB 2.157 32.521 30.300 0.107 0.000 1.159 24 R HN 0.939 nan 8.270 nan 0.000 0.450 25 S N 1.336 117.141 115.700 0.176 0.000 2.565 25 S HA 0.152 4.615 4.470 -0.010 0.000 0.290 25 S C 1.102 175.755 174.600 0.088 0.000 1.150 25 S CA -0.370 57.904 58.200 0.124 0.000 1.058 25 S CB 1.794 65.090 63.200 0.160 0.000 1.032 25 S HN 0.683 nan 8.310 nan 0.000 0.510 26 S N 1.281 117.016 115.700 0.058 0.000 2.428 26 S HA -0.073 4.391 4.470 -0.010 0.000 0.230 26 S C 1.331 175.953 174.600 0.035 0.000 1.014 26 S CA 0.940 59.164 58.200 0.040 0.000 0.957 26 S CB -0.670 62.545 63.200 0.025 0.000 0.784 26 S HN 1.211 nan 8.310 nan 0.000 0.499 27 S N 0.892 116.658 115.700 0.110 0.000 2.617 27 S HA 0.117 4.581 4.470 -0.010 0.000 0.278 27 S C 0.835 175.479 174.600 0.073 0.000 1.082 27 S CA 0.067 58.318 58.200 0.085 0.000 1.228 27 S CB -0.729 62.512 63.200 0.069 0.000 1.130 27 S HN 0.593 nan 8.310 nan 0.000 0.621 28 N N 1.891 120.643 118.700 0.087 0.000 2.314 28 N HA 0.372 5.105 4.740 -0.010 0.000 0.200 28 N C 1.287 176.845 175.510 0.079 0.000 1.135 28 N CA 0.696 53.795 53.050 0.082 0.000 0.835 28 N CB -0.063 38.482 38.487 0.098 0.000 0.989 28 N HN 0.663 nan 8.380 nan 0.000 0.478 29 G N -0.896 107.949 108.800 0.075 0.000 2.253 29 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.251 29 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.251 29 G C -0.428 174.491 174.900 0.032 0.000 0.998 29 G CA 0.373 45.504 45.100 0.052 0.000 0.621 29 G HN 0.490 nan 8.290 nan 0.000 0.524 30 D N 0.542 120.962 120.400 0.033 0.000 2.294 30 D HA 0.626 5.260 4.640 -0.010 0.000 0.250 30 D C 0.130 176.338 176.300 -0.153 0.000 1.058 30 D CA 0.356 54.292 54.000 -0.106 0.000 0.950 30 D CB 1.195 41.853 40.800 -0.236 0.000 1.158 30 D HN 0.033 nan 8.370 nan 0.000 0.453 31 T N 1.719 116.104 114.554 -0.282 0.000 2.809 31 T HA 0.229 4.573 4.350 -0.010 0.000 0.296 31 T C -0.482 173.979 174.700 -0.399 0.000 1.015 31 T CA -0.428 61.557 62.100 -0.192 0.000 0.954 31 T CB 0.050 68.910 68.868 -0.014 0.000 0.950 31 T HN 0.138 nan 8.240 nan 0.000 0.450 32 Y N 3.488 123.705 120.300 -0.139 0.000 2.767 32 Y HA 0.353 4.900 4.550 -0.006 0.000 0.354 32 Y C 0.242 176.003 175.900 -0.231 0.000 1.292 32 Y CA -0.943 57.075 58.100 -0.136 0.000 1.749 32 Y CB 0.156 38.532 38.460 -0.139 0.000 1.841 32 Y HN 0.326 nan 8.280 nan 0.000 0.454 33 L N 3.509 124.603 121.223 -0.215 0.000 2.287 33 L HA 0.503 4.837 4.340 -0.010 0.000 0.287 33 L C -1.047 175.719 176.870 -0.172 0.000 1.022 33 L CA -0.044 54.572 54.840 -0.374 0.000 0.814 33 L CB 0.931 42.524 42.059 -0.776 0.000 1.217 33 L HN 0.403 nan 8.230 nan 0.000 0.420 34 D N 3.917 124.251 120.400 -0.111 0.000 2.419 34 D HA 0.457 5.091 4.640 -0.010 0.000 0.234 34 D C -1.338 174.843 176.300 -0.198 0.000 1.014 34 D CA 0.091 54.073 54.000 -0.029 0.000 0.919 34 D CB 1.554 42.416 40.800 0.103 0.000 1.366 34 D HN 0.388 nan 8.370 nan 0.000 0.490 35 W N 0.381 121.585 121.300 -0.160 0.000 2.785 35 W HA 0.540 5.196 4.660 -0.007 0.000 0.333 35 W C -0.828 175.494 176.519 -0.328 0.000 1.062 35 W CA -0.662 56.659 57.345 -0.040 0.000 1.233 35 W CB 1.220 30.704 29.460 0.040 0.000 1.413 35 W HN 0.115 nan 8.180 nan 0.000 0.489 36 F N 3.038 123.223 119.950 0.391 0.000 2.577 36 F HA 0.612 5.135 4.527 -0.007 0.000 0.318 36 F C -0.609 175.296 175.800 0.176 0.000 1.065 36 F CA -1.310 56.825 58.000 0.225 0.000 0.929 36 F CB 1.496 40.608 39.000 0.186 0.000 1.237 36 F HN -0.014 nan 8.300 nan 0.000 0.468 37 L N 2.529 123.846 121.223 0.155 0.000 2.333 37 L HA 0.551 4.885 4.340 -0.010 0.000 0.280 37 L C -1.000 175.852 176.870 -0.030 0.000 1.004 37 L CA -0.332 54.395 54.840 -0.188 0.000 0.820 37 L CB 1.670 43.509 42.059 -0.367 0.000 1.247 37 L HN 0.721 nan 8.230 nan 0.000 0.416 38 Q N 4.248 124.029 119.800 -0.031 0.000 2.325 38 Q HA 0.486 4.819 4.340 -0.010 0.000 0.270 38 Q C -1.326 174.667 176.000 -0.012 0.000 1.020 38 Q CA -0.668 55.158 55.803 0.039 0.000 0.785 38 Q CB 1.334 30.171 28.738 0.165 0.000 1.259 38 Q HN 0.691 nan 8.270 nan 0.000 0.452 39 K N 3.976 124.371 120.400 -0.007 0.000 2.118 39 K HA 0.488 4.802 4.320 -0.010 0.000 0.254 39 K C -2.516 174.093 176.600 0.014 0.000 0.961 39 K CA -2.077 54.210 56.287 0.000 0.000 0.876 39 K CB 1.075 33.577 32.500 0.004 0.000 1.077 39 K HN 0.442 nan 8.250 nan 0.000 0.440 40 P HA -0.126 nan 4.420 nan 0.000 0.261 40 P C 0.532 177.841 177.300 0.014 0.000 1.165 40 P CA 1.260 64.374 63.100 0.022 0.000 0.759 40 P CB 0.263 31.978 31.700 0.025 0.000 0.772 41 G N 1.744 110.550 108.800 0.010 0.000 2.189 41 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.267 41 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.267 41 G C 0.039 174.938 174.900 -0.001 0.000 0.975 41 G CA 0.020 45.122 45.100 0.004 0.000 0.644 41 G HN 0.602 nan 8.290 nan 0.000 0.537 42 Q N -0.198 119.602 119.800 -0.001 0.000 2.378 42 Q HA 0.673 5.007 4.340 -0.010 0.000 0.276 42 Q C 0.155 176.146 176.000 -0.016 0.000 1.083 42 Q CA -0.275 55.526 55.803 -0.004 0.000 0.856 42 Q CB 1.826 30.567 28.738 0.005 0.000 1.383 42 Q HN 0.523 nan 8.270 nan 0.000 0.458 43 S N -0.199 115.487 115.700 -0.023 0.000 2.646 43 S HA 0.559 5.023 4.470 -0.010 0.000 0.276 43 S C -2.462 172.120 174.600 -0.031 0.000 1.222 43 S CA -1.342 56.828 58.200 -0.049 0.000 1.014 43 S CB 0.523 63.686 63.200 -0.062 0.000 0.991 43 S HN 0.276 nan 8.310 nan 0.000 0.533 44 P HA 0.131 nan 4.420 nan 0.000 0.267 44 P C -0.819 176.539 177.300 0.096 0.000 1.195 44 P CA 0.029 63.132 63.100 0.005 0.000 0.773 44 P CB 0.299 31.895 31.700 -0.173 0.000 0.837 45 K N 2.579 123.094 120.400 0.193 0.000 2.507 45 K HA 0.346 4.660 4.320 -0.010 0.000 0.252 45 K C -0.974 175.715 176.600 0.148 0.000 0.943 45 K CA -1.015 55.363 56.287 0.152 0.000 0.808 45 K CB 0.932 33.475 32.500 0.072 0.000 1.142 45 K HN 0.267 nan 8.250 nan 0.000 0.426 46 L N 5.616 126.838 121.223 -0.002 0.000 2.513 46 L HA 0.057 4.391 4.340 -0.010 0.000 0.272 46 L C -0.020 176.715 176.870 -0.226 0.000 1.187 46 L CA 0.699 55.286 54.840 -0.421 0.000 0.895 46 L CB 0.334 41.994 42.059 -0.665 0.000 1.147 46 L HN 0.865 nan 8.230 nan 0.000 0.483 47 L N 5.062 126.144 121.223 -0.236 0.000 2.541 47 L HA 0.311 4.645 4.340 -0.010 0.000 0.187 47 L C -0.096 176.766 176.870 -0.014 0.000 1.098 47 L CA -0.087 54.680 54.840 -0.123 0.000 0.846 47 L CB 0.175 42.097 42.059 -0.229 0.000 1.151 47 L HN 0.445 nan 8.230 nan 0.000 0.492 48 I N 0.252 120.820 120.570 -0.002 0.000 2.466 48 I HA 0.250 4.414 4.170 -0.010 0.000 0.289 48 I C -1.013 175.153 176.117 0.082 0.000 1.026 48 I CA -0.641 60.693 61.300 0.057 0.000 1.078 48 I CB 1.458 39.533 38.000 0.125 0.000 1.249 48 I HN 0.043 nan 8.210 nan 0.000 0.429 49 Y N 3.104 123.414 120.300 0.016 0.000 2.468 49 Y HA 0.565 5.110 4.550 -0.009 0.000 0.342 49 Y C 0.589 176.496 175.900 0.012 0.000 1.021 49 Y CA -1.713 56.382 58.100 -0.007 0.000 1.079 49 Y CB 1.024 39.478 38.460 -0.010 0.000 1.226 49 Y HN 0.674 nan 8.280 nan 0.000 0.460 50 K N 2.863 123.349 120.400 0.142 0.000 3.419 50 K HA -0.254 4.060 4.320 -0.010 0.000 0.272 50 K C -0.014 176.557 176.600 -0.049 0.000 0.973 50 K CA 0.896 57.170 56.287 -0.021 0.000 0.749 50 K CB -1.110 31.383 32.500 -0.011 0.000 1.403 50 K HN 1.032 nan 8.250 nan 0.000 0.456 51 V N -2.689 117.228 119.914 0.006 0.000 0.456 51 V HA -0.478 3.636 4.120 -0.010 0.000 0.092 51 V C 0.941 177.103 176.094 0.113 0.000 2.503 51 V CA 2.611 64.974 62.300 0.104 0.000 3.694 51 V CB -1.721 30.180 31.823 0.130 0.000 0.970 51 V HN 1.058 nan 8.190 nan 0.000 1.019 52 S N -1.826 113.873 115.700 -0.002 0.000 2.911 52 S HA 0.277 4.741 4.470 -0.010 0.000 0.261 52 S C -0.043 174.477 174.600 -0.133 0.000 1.021 52 S CA -0.117 58.064 58.200 -0.033 0.000 1.222 52 S CB 0.149 63.344 63.200 -0.008 0.000 1.171 52 S HN 0.646 nan 8.310 nan 0.000 0.669 53 N N 2.579 121.095 118.700 -0.306 0.000 2.472 53 N HA 0.316 5.050 4.740 -0.010 0.000 0.277 53 N C -0.538 174.714 175.510 -0.430 0.000 1.081 53 N CA -0.221 52.528 53.050 -0.501 0.000 0.973 53 N CB 1.037 38.883 38.487 -1.068 0.000 1.105 53 N HN 0.330 nan 8.380 nan 0.000 0.470 54 R N 1.102 121.493 120.500 -0.183 0.000 2.390 54 R HA 0.213 4.547 4.340 -0.010 0.000 0.291 54 R C 0.011 176.391 176.300 0.132 0.000 1.070 54 R CA -0.477 55.618 56.100 -0.009 0.000 1.014 54 R CB 0.643 30.964 30.300 0.034 0.000 1.007 54 R HN 0.416 nan 8.270 nan 0.000 0.466 55 F N 1.119 121.124 119.950 0.092 0.000 2.410 55 F HA 0.124 4.646 4.527 -0.008 0.000 0.334 55 F C 0.203 176.069 175.800 0.110 0.000 1.134 55 F CA -0.321 57.805 58.000 0.209 0.000 1.227 55 F CB 0.998 40.083 39.000 0.141 0.000 1.194 55 F HN 0.402 nan 8.300 nan 0.000 0.571 56 S N 2.768 118.096 115.700 -0.621 0.000 2.552 56 S HA 0.374 4.838 4.470 -0.010 0.000 0.289 56 S C 0.944 175.332 174.600 -0.354 0.000 1.304 56 S CA 0.666 58.590 58.200 -0.460 0.000 1.063 56 S CB 0.173 63.062 63.200 -0.517 0.000 0.848 56 S HN 1.342 nan 8.310 nan 0.000 0.499 57 G N 1.535 110.249 108.800 -0.144 0.000 2.199 57 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.254 57 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.254 57 G C 0.087 174.998 174.900 0.017 0.000 0.982 57 G CA -0.041 45.024 45.100 -0.058 0.000 0.632 57 G HN 0.729 nan 8.290 nan 0.000 0.529 58 V N 4.107 124.044 119.914 0.038 0.000 2.432 58 V HA 0.411 4.525 4.120 -0.010 0.000 0.271 58 V C -0.829 175.356 176.094 0.152 0.000 1.046 58 V CA -1.194 61.166 62.300 0.100 0.000 0.945 58 V CB 1.152 33.029 31.823 0.090 0.000 0.992 58 V HN 0.319 nan 8.190 nan 0.000 0.471 59 P HA 0.027 nan 4.420 nan 0.000 0.266 59 P C 0.405 177.821 177.300 0.193 0.000 1.193 59 P CA -0.094 63.124 63.100 0.197 0.000 0.770 59 P CB 0.907 32.731 31.700 0.207 0.000 0.836 60 D N 1.829 122.278 120.400 0.082 0.000 2.203 60 D HA -0.191 4.443 4.640 -0.010 0.000 0.199 60 D C 1.889 178.185 176.300 -0.008 0.000 0.997 60 D CA 1.280 55.301 54.000 0.036 0.000 0.863 60 D CB -0.064 40.738 40.800 0.003 0.000 0.928 60 D HN 0.444 nan 8.370 nan 0.000 0.458 61 R N -0.810 119.638 120.500 -0.086 0.000 2.200 61 R HA -0.088 4.246 4.340 -0.010 0.000 0.234 61 R C 0.375 176.456 176.300 -0.364 0.000 1.127 61 R CA 0.340 56.281 56.100 -0.265 0.000 0.989 61 R CB -0.270 29.775 30.300 -0.425 0.000 0.869 61 R HN 0.164 nan 8.270 nan 0.000 0.459 62 F N 0.974 120.900 119.950 -0.040 0.000 2.408 62 F HA 0.225 4.747 4.527 -0.008 0.000 0.344 62 F C 0.526 176.274 175.800 -0.086 0.000 1.112 62 F CA -0.558 57.401 58.000 -0.069 0.000 1.096 62 F CB 1.562 40.544 39.000 -0.029 0.000 1.129 62 F HN -0.126 nan 8.300 nan 0.000 0.486 63 S N 1.122 116.845 115.700 0.038 0.000 2.536 63 S HA 0.891 5.355 4.470 -0.010 0.000 0.271 63 S C -0.699 173.850 174.600 -0.084 0.000 1.134 63 S CA -0.906 57.283 58.200 -0.019 0.000 0.897 63 S CB 1.635 64.814 63.200 -0.036 0.000 1.094 63 S HN 0.929 nan 8.310 nan 0.000 0.473 64 G N 0.519 109.287 108.800 -0.054 0.000 2.481 64 G HA2 0.785 4.739 3.960 -0.010 0.000 0.315 64 G HA3 0.785 4.739 3.960 -0.010 0.000 0.315 64 G C -0.618 174.310 174.900 0.046 0.000 1.231 64 G CA -0.464 44.615 45.100 -0.035 0.000 0.968 64 G HN 1.595 nan 8.290 nan 0.000 0.482 65 S N -0.799 114.966 115.700 0.109 0.000 2.688 65 S HA 0.961 5.425 4.470 -0.010 0.000 0.275 65 S C -0.068 174.651 174.600 0.198 0.000 1.175 65 S CA 0.075 58.343 58.200 0.114 0.000 0.818 65 S CB 1.583 64.808 63.200 0.041 0.000 1.157 65 S HN 2.629 nan 8.310 nan 0.000 0.482 66 G N -0.209 108.652 108.800 0.103 0.000 2.381 66 G HA2 0.477 4.431 3.960 -0.010 0.000 0.672 66 G HA3 0.477 4.431 3.960 -0.010 0.000 0.672 66 G C -0.622 174.209 174.900 -0.116 0.000 1.324 66 G CA 0.240 45.308 45.100 -0.053 0.000 0.975 66 G HN 2.436 nan 8.290 nan 0.000 0.593 67 S N -1.457 113.939 115.700 -0.506 0.000 2.578 67 S HA 0.848 5.312 4.470 -0.010 0.000 0.272 67 S C 1.191 175.545 174.600 -0.411 0.000 1.145 67 S CA 0.757 58.805 58.200 -0.255 0.000 0.835 67 S CB 1.219 64.372 63.200 -0.080 0.000 1.104 67 S HN 3.067 nan 8.310 nan 0.000 0.458 68 G N 1.951 110.721 108.800 -0.050 0.000 5.059 68 G HA2 -0.398 3.556 3.960 -0.010 0.000 0.336 68 G HA3 -0.398 3.556 3.960 -0.010 0.000 0.336 68 G C 0.943 175.896 174.900 0.087 0.000 1.364 68 G CA 1.895 47.008 45.100 0.020 0.000 1.020 68 G HN 2.322 nan 8.290 nan 0.000 0.807 69 T N -2.521 111.954 114.554 -0.131 0.000 3.041 69 T HA 0.453 4.796 4.350 -0.010 0.000 0.276 69 T C 0.039 174.669 174.700 -0.116 0.000 0.948 69 T CA 1.154 63.275 62.100 0.034 0.000 0.885 69 T CB 0.884 69.775 68.868 0.039 0.000 1.175 69 T HN 0.788 nan 8.240 nan 0.000 0.529 70 D N 0.374 120.435 120.400 -0.566 0.000 2.408 70 D HA 0.575 5.209 4.640 -0.010 0.000 0.243 70 D C -1.280 174.570 176.300 -0.750 0.000 1.075 70 D CA -0.639 53.120 54.000 -0.402 0.000 0.832 70 D CB 0.852 41.528 40.800 -0.207 0.000 1.162 70 D HN 0.168 nan 8.370 nan 0.000 0.515 71 F N 1.204 121.237 119.950 0.138 0.000 2.599 71 F HA 0.623 5.145 4.527 -0.008 0.000 0.311 71 F C 0.154 176.131 175.800 0.295 0.000 1.076 71 F CA -0.791 57.337 58.000 0.214 0.000 0.937 71 F CB 2.646 41.804 39.000 0.264 0.000 1.282 71 F HN 0.066 nan 8.300 nan 0.000 0.460 72 T N 2.493 117.291 114.554 0.407 0.000 2.912 72 T HA 0.605 4.949 4.350 -0.010 0.000 0.299 72 T C -1.784 172.867 174.700 -0.080 0.000 1.052 72 T CA -0.505 61.707 62.100 0.187 0.000 0.996 72 T CB 2.037 70.938 68.868 0.054 0.000 1.070 72 T HN 0.498 nan 8.240 nan 0.000 0.465 73 L N 2.717 123.647 121.223 -0.489 0.000 2.329 73 L HA 0.727 5.061 4.340 -0.010 0.000 0.279 73 L C -0.984 175.628 176.870 -0.431 0.000 1.014 73 L CA -0.221 54.124 54.840 -0.824 0.000 0.814 73 L CB 1.057 42.108 42.059 -1.679 0.000 1.257 73 L HN 0.506 nan 8.230 nan 0.000 0.424 74 K N 6.070 126.296 120.400 -0.290 0.000 2.443 74 K HA 0.576 4.890 4.320 -0.010 0.000 0.252 74 K C -1.390 175.087 176.600 -0.205 0.000 0.933 74 K CA -0.508 55.652 56.287 -0.211 0.000 0.792 74 K CB 2.235 34.646 32.500 -0.147 0.000 1.185 74 K HN 0.545 nan 8.250 nan 0.000 0.425 75 I N 2.838 123.258 120.570 -0.249 0.000 2.371 75 I HA 0.023 4.186 4.170 -0.010 0.000 0.282 75 I C 1.420 177.376 176.117 -0.268 0.000 1.031 75 I CA -0.294 60.789 61.300 -0.362 0.000 1.180 75 I CB 1.512 39.277 38.000 -0.392 0.000 1.336 75 I HN 0.753 nan 8.210 nan 0.000 0.467 76 S N 5.203 120.756 115.700 -0.244 0.000 2.370 76 S HA -0.128 4.336 4.470 -0.010 0.000 0.226 76 S C 1.134 175.642 174.600 -0.154 0.000 1.033 76 S CA 0.904 59.003 58.200 -0.167 0.000 1.011 76 S CB 0.025 63.141 63.200 -0.139 0.000 0.852 76 S HN 0.684 nan 8.310 nan 0.000 0.457 77 R N 0.612 120.999 120.500 -0.188 0.000 2.500 77 R HA 0.477 4.810 4.340 -0.010 0.000 0.299 77 R C -1.892 174.312 176.300 -0.161 0.000 1.038 77 R CA -0.427 55.588 56.100 -0.142 0.000 0.903 77 R CB 1.913 32.146 30.300 -0.111 0.000 1.177 77 R HN 0.165 nan 8.270 nan 0.000 0.455 78 V N 4.790 124.632 119.914 -0.120 0.000 2.415 78 V HA 0.119 4.233 4.120 -0.010 0.000 0.267 78 V C 0.434 176.501 176.094 -0.044 0.000 1.042 78 V CA 0.203 62.450 62.300 -0.088 0.000 1.000 78 V CB 0.864 32.655 31.823 -0.054 0.000 1.015 78 V HN 0.703 nan 8.190 nan 0.000 0.478 79 E N 3.032 123.217 120.200 -0.025 0.000 2.232 79 E HA 0.549 4.893 4.350 -0.010 0.000 0.265 79 E C 1.163 177.786 176.600 0.037 0.000 1.001 79 E CA -0.250 56.153 56.400 0.004 0.000 0.870 79 E CB 1.641 31.346 29.700 0.008 0.000 1.175 79 E HN 0.588 nan 8.360 nan 0.000 0.407 80 A N 1.629 124.468 122.820 0.031 0.000 1.917 80 A HA -0.271 4.043 4.320 -0.010 0.000 0.219 80 A C 1.861 179.482 177.584 0.063 0.000 1.182 80 A CA 2.231 54.291 52.037 0.039 0.000 0.633 80 A CB -0.817 18.197 19.000 0.024 0.000 0.819 80 A HN 0.786 nan 8.150 nan 0.000 0.448 81 E N -0.513 119.730 120.200 0.072 0.000 2.472 81 E HA -0.155 4.188 4.350 -0.010 0.000 0.200 81 E C 0.187 176.872 176.600 0.141 0.000 1.046 81 E CA 1.082 57.537 56.400 0.092 0.000 0.871 81 E CB -0.229 29.526 29.700 0.091 0.000 0.806 81 E HN 0.514 nan 8.360 nan 0.000 0.533 82 D N 0.815 121.321 120.400 0.178 0.000 2.350 82 D HA 0.099 4.733 4.640 -0.010 0.000 0.213 82 D C 0.387 176.859 176.300 0.286 0.000 1.031 82 D CA 0.113 54.293 54.000 0.300 0.000 0.861 82 D CB 0.165 41.161 40.800 0.326 0.000 0.926 82 D HN 0.243 nan 8.370 nan 0.000 0.520 83 L N 0.661 121.989 121.223 0.175 0.000 2.455 83 L HA 0.408 4.742 4.340 -0.010 0.000 0.272 83 L C 1.252 178.185 176.870 0.104 0.000 1.174 83 L CA 0.276 55.208 54.840 0.153 0.000 0.869 83 L CB 0.731 42.848 42.059 0.097 0.000 1.130 83 L HN 0.060 nan 8.230 nan 0.000 0.474 84 G N 2.142 111.005 108.800 0.106 0.000 2.351 84 G HA2 0.270 4.223 3.960 -0.010 0.000 0.279 84 G HA3 0.270 4.223 3.960 -0.010 0.000 0.279 84 G C -1.854 173.045 174.900 -0.003 0.000 1.297 84 G CA -0.751 44.352 45.100 0.005 0.000 0.886 84 G HN 0.294 nan 8.290 nan 0.000 0.493 85 V N 0.833 120.681 119.914 -0.110 0.000 2.409 85 V HA 0.573 4.687 4.120 -0.010 0.000 0.291 85 V C -1.067 174.854 176.094 -0.290 0.000 1.020 85 V CA -0.647 61.569 62.300 -0.138 0.000 0.848 85 V CB 0.997 32.710 31.823 -0.184 0.000 0.990 85 V HN 0.561 nan 8.190 nan 0.000 0.430 86 Y N 4.100 124.344 120.300 -0.094 0.000 2.323 86 Y HA 0.618 5.162 4.550 -0.010 0.000 0.331 86 Y C -0.375 175.519 175.900 -0.010 0.000 1.092 86 Y CA -0.449 57.700 58.100 0.082 0.000 1.150 86 Y CB 1.198 39.790 38.460 0.219 0.000 1.200 86 Y HN 0.525 nan 8.280 nan 0.000 0.472 87 Y N 1.683 122.275 120.300 0.488 0.000 2.409 87 Y HA 0.516 5.063 4.550 -0.005 0.000 0.343 87 Y C 0.066 176.154 175.900 0.314 0.000 0.973 87 Y CA -1.447 56.887 58.100 0.391 0.000 1.064 87 Y CB 1.335 40.009 38.460 0.357 0.000 1.207 87 Y HN 0.751 nan 8.280 nan 0.000 0.452 88 c N 1.700 120.353 118.600 0.089 0.000 2.358 88 c HA 0.881 5.445 4.570 -0.010 0.000 0.354 88 c C -0.740 173.321 174.090 -0.049 0.000 1.183 88 c CA -1.245 54.761 56.329 -0.539 0.000 2.150 88 c CB 0.600 42.358 42.510 -1.253 0.000 2.361 88 c HN 0.829 nan 8.230 nan 0.000 0.535 89 F N 1.997 121.720 119.950 -0.378 0.000 2.615 89 F HA 0.571 5.089 4.527 -0.015 0.000 0.312 89 F C -1.109 174.465 175.800 -0.377 0.000 1.119 89 F CA -0.465 57.290 58.000 -0.409 0.000 0.979 89 F CB 1.642 40.362 39.000 -0.467 0.000 1.266 89 F HN 0.859 nan 8.300 nan 0.000 0.444 90 Q N 3.667 122.821 119.800 -1.077 0.000 2.333 90 Q HA 0.651 4.985 4.340 -0.010 0.000 0.265 90 Q C -0.410 174.868 176.000 -1.203 0.000 0.989 90 Q CA -0.509 54.781 55.803 -0.855 0.000 0.842 90 Q CB 1.786 30.230 28.738 -0.490 0.000 1.262 90 Q HN 0.860 nan 8.270 nan 0.000 0.451 91 G N 1.580 109.925 108.800 -0.759 0.000 3.519 91 G HA2 0.082 4.036 3.960 -0.010 0.000 0.269 91 G HA3 0.082 4.036 3.960 -0.010 0.000 0.269 91 G C 0.436 175.111 174.900 -0.375 0.000 1.028 91 G CA -0.058 44.723 45.100 -0.532 0.000 0.809 91 G HN 0.590 nan 8.290 nan 0.000 0.521 92 S N 0.404 115.878 115.700 -0.377 0.000 2.387 92 S HA 0.067 4.531 4.470 -0.010 0.000 0.226 92 S C 0.688 174.929 174.600 -0.598 0.000 1.026 92 S CA 0.470 58.377 58.200 -0.488 0.000 0.972 92 S CB -0.038 62.816 63.200 -0.577 0.000 0.814 92 S HN 0.473 nan 8.310 nan 0.000 0.477 93 H N -0.291 118.690 119.070 -0.149 0.000 2.679 93 H HA 0.514 5.063 4.556 -0.012 0.000 0.367 93 H C -0.728 174.525 175.328 -0.125 0.000 1.162 93 H CA -0.825 55.153 56.048 -0.116 0.000 1.181 93 H CB 1.128 30.839 29.762 -0.086 0.000 1.693 93 H HN -0.087 nan 8.280 nan 0.000 0.538 94 V N 4.495 124.437 119.914 0.046 0.000 2.465 94 V HA 0.203 4.317 4.120 -0.010 0.000 0.279 94 V C -1.627 174.470 176.094 0.004 0.000 1.045 94 V CA -1.269 61.031 62.300 -0.001 0.000 0.938 94 V CB 1.080 32.899 31.823 -0.006 0.000 0.986 94 V HN 0.640 nan 8.190 nan 0.000 0.467 95 P HA 0.417 nan 4.420 nan 0.000 0.284 95 P C -2.908 174.363 177.300 -0.049 0.000 1.253 95 P CA -1.999 61.094 63.100 -0.012 0.000 0.800 95 P CB 0.949 32.652 31.700 0.006 0.000 0.961 96 P HA 0.139 nan 4.420 nan 0.000 0.268 96 P C -0.225 176.973 177.300 -0.171 0.000 1.205 96 P CA 0.452 63.412 63.100 -0.233 0.000 0.771 96 P CB 0.349 31.990 31.700 -0.099 0.000 0.858 97 T N -0.687 113.641 114.554 -0.376 0.000 2.896 97 T HA 0.703 5.047 4.350 -0.010 0.000 0.297 97 T C -0.860 173.729 174.700 -0.184 0.000 1.108 97 T CA -0.648 61.381 62.100 -0.118 0.000 1.004 97 T CB 0.783 69.622 68.868 -0.049 0.000 1.159 97 T HN -0.021 nan 8.240 nan 0.000 0.499 98 F N 0.317 120.318 119.950 0.086 0.000 2.483 98 F HA 0.723 5.240 4.527 -0.017 0.000 0.329 98 F C 1.245 177.099 175.800 0.089 0.000 1.064 98 F CA -0.499 57.578 58.000 0.129 0.000 0.986 98 F CB 1.470 40.500 39.000 0.051 0.000 1.218 98 F HN 1.012 nan 8.300 nan 0.000 0.484 99 G N -0.079 108.913 108.800 0.320 0.000 2.562 99 G HA2 0.394 4.348 3.960 -0.010 0.000 0.275 99 G HA3 0.394 4.348 3.960 -0.010 0.000 0.275 99 G C 0.945 176.039 174.900 0.324 0.000 1.196 99 G CA -0.285 44.953 45.100 0.231 0.000 0.908 99 G HN 0.920 nan 8.290 nan 0.000 0.524 100 G N -1.177 107.758 108.800 0.225 0.000 2.509 100 G HA2 0.439 4.393 3.960 -0.010 0.000 0.218 100 G HA3 0.439 4.393 3.960 -0.010 0.000 0.218 100 G C 1.002 176.039 174.900 0.228 0.000 1.124 100 G CA 1.028 46.258 45.100 0.216 0.000 0.776 100 G HN 2.003 nan 8.290 nan 0.000 0.547 101 G N -2.302 106.583 108.800 0.143 0.000 2.650 101 G HA2 0.227 4.181 3.960 -0.010 0.000 0.686 101 G HA3 0.227 4.181 3.960 -0.010 0.000 0.686 101 G C -0.678 174.188 174.900 -0.056 0.000 1.205 101 G CA -0.362 44.626 45.100 -0.186 0.000 0.781 101 G HN 0.634 nan 8.290 nan 0.000 0.648 102 T N 1.593 116.122 114.554 -0.042 0.000 2.890 102 T HA 0.511 4.855 4.350 -0.010 0.000 0.295 102 T C 0.098 174.849 174.700 0.085 0.000 0.993 102 T CA -0.611 61.526 62.100 0.063 0.000 0.979 102 T CB 1.583 70.534 68.868 0.138 0.000 0.967 102 T HN 0.743 nan 8.240 nan 0.000 0.441 103 K N 3.525 123.964 120.400 0.064 0.000 2.234 103 K HA 0.453 4.766 4.320 -0.010 0.000 0.282 103 K C -0.872 175.809 176.600 0.135 0.000 1.039 103 K CA -0.722 55.620 56.287 0.092 0.000 0.928 103 K CB 0.534 33.072 32.500 0.064 0.000 1.039 103 K HN 0.288 nan 8.250 nan 0.000 0.470 104 L N 5.244 126.580 121.223 0.188 0.000 2.257 104 L HA 0.242 4.576 4.340 -0.010 0.000 0.290 104 L C -0.425 176.535 176.870 0.150 0.000 1.044 104 L CA 0.240 55.184 54.840 0.175 0.000 0.810 104 L CB 0.984 43.195 42.059 0.254 0.000 1.193 104 L HN 0.760 nan 8.230 nan 0.000 0.425 105 E N 4.007 124.292 120.200 0.141 0.000 2.320 105 E HA 0.572 4.916 4.350 -0.010 0.000 0.264 105 E C -0.888 175.787 176.600 0.126 0.000 0.923 105 E CA -0.923 55.568 56.400 0.153 0.000 0.796 105 E CB 1.843 31.685 29.700 0.237 0.000 1.262 105 E HN 0.373 nan 8.360 nan 0.000 0.428 106 I N 1.531 122.155 120.570 0.090 0.000 2.428 106 I HA 0.171 4.335 4.170 -0.010 0.000 0.289 106 I C 0.415 176.548 176.117 0.027 0.000 1.019 106 I CA -0.523 60.797 61.300 0.033 0.000 1.351 106 I CB 1.051 39.035 38.000 -0.027 0.000 1.412 106 I HN 0.486 nan 8.210 nan 0.000 0.513 107 K N 6.969 127.369 120.400 0.000 0.000 2.144 107 K HA 0.514 4.828 4.320 -0.010 0.000 0.270 107 K C -0.484 175.953 176.600 -0.271 0.000 1.005 107 K CA -0.420 55.841 56.287 -0.043 0.000 0.932 107 K CB 0.962 33.486 32.500 0.040 0.000 1.021 107 K HN 0.701 nan 8.250 nan 0.000 0.462 108 R N 1.004 121.150 120.500 -0.589 0.000 2.781 108 R HA 0.583 4.917 4.340 -0.010 0.000 0.268 108 R C -1.403 174.671 176.300 -0.377 0.000 1.047 108 R CA -1.093 54.719 56.100 -0.480 0.000 0.925 108 R CB 0.530 30.502 30.300 -0.547 0.000 1.246 108 R HN 0.476 nan 8.270 nan 0.000 0.456 109 A N 0.906 123.613 122.820 -0.187 0.000 2.445 109 A HA 0.212 4.526 4.320 -0.010 0.000 0.242 109 A C -0.560 177.072 177.584 0.080 0.000 1.075 109 A CA -0.239 51.779 52.037 -0.031 0.000 0.777 109 A CB -0.102 18.893 19.000 -0.008 0.000 1.013 109 A HN 0.632 nan 8.150 nan 0.000 0.493 110 D N 0.638 121.155 120.400 0.194 0.000 2.455 110 D HA 0.418 5.052 4.640 -0.010 0.000 0.241 110 D C 0.115 176.569 176.300 0.257 0.000 1.138 110 D CA 1.341 55.529 54.000 0.313 0.000 0.877 110 D CB 0.994 41.930 40.800 0.226 0.000 1.187 110 D HN 0.717 nan 8.370 nan 0.000 0.451 111 A N 1.196 124.224 122.820 0.345 0.000 2.398 111 A HA 0.664 4.978 4.320 -0.010 0.000 0.301 111 A C -0.391 177.371 177.584 0.297 0.000 1.041 111 A CA -0.732 51.461 52.037 0.259 0.000 0.711 111 A CB 1.528 20.651 19.000 0.204 0.000 1.240 111 A HN 0.541 nan 8.150 nan 0.000 0.420 112 A N 3.776 126.720 122.820 0.207 0.000 2.388 112 A HA 0.701 5.014 4.320 -0.010 0.000 0.257 112 A C -2.157 175.489 177.584 0.104 0.000 1.095 112 A CA -1.224 50.904 52.037 0.151 0.000 0.791 112 A CB -0.312 18.758 19.000 0.116 0.000 1.029 112 A HN 0.618 nan 8.150 nan 0.000 0.489 113 P HA 0.207 nan 4.420 nan 0.000 0.274 113 P C -0.507 176.826 177.300 0.054 0.000 1.231 113 P CA -0.013 63.130 63.100 0.071 0.000 0.790 113 P CB 0.748 32.358 31.700 -0.150 0.000 0.951 114 T N 1.690 116.300 114.554 0.093 0.000 2.753 114 T HA 0.301 4.645 4.350 -0.010 0.000 0.297 114 T C 0.094 174.839 174.700 0.075 0.000 0.981 114 T CA -0.290 61.852 62.100 0.070 0.000 0.956 114 T CB 0.188 69.104 68.868 0.079 0.000 0.936 114 T HN 0.077 nan 8.240 nan 0.000 0.463 115 V N 3.569 123.504 119.914 0.034 0.000 2.481 115 V HA 0.602 4.716 4.120 -0.010 0.000 0.286 115 V C 0.194 176.299 176.094 0.018 0.000 1.042 115 V CA -0.561 61.753 62.300 0.024 0.000 0.928 115 V CB 1.812 33.608 31.823 -0.045 0.000 0.986 115 V HN 0.883 nan 8.190 nan 0.000 0.462 116 S N 4.337 120.066 115.700 0.048 0.000 2.547 116 S HA 0.676 5.140 4.470 -0.010 0.000 0.281 116 S C -0.744 173.736 174.600 -0.201 0.000 1.118 116 S CA -0.398 57.761 58.200 -0.069 0.000 0.947 116 S CB 1.830 65.098 63.200 0.114 0.000 1.053 116 S HN 0.669 nan 8.310 nan 0.000 0.482 117 I N 2.852 123.154 120.570 -0.446 0.000 2.569 117 I HA 0.662 4.826 4.170 -0.010 0.000 0.296 117 I C -1.897 173.780 176.117 -0.734 0.000 1.028 117 I CA -1.038 60.051 61.300 -0.352 0.000 1.082 117 I CB 0.993 38.928 38.000 -0.108 0.000 1.264 117 I HN 0.549 nan 8.210 nan 0.000 0.429 118 F N 6.728 126.593 119.950 -0.141 0.000 2.540 118 F HA 0.595 5.116 4.527 -0.010 0.000 0.317 118 F C -2.355 173.210 175.800 -0.391 0.000 1.104 118 F CA -2.254 55.605 58.000 -0.236 0.000 0.913 118 F CB 1.361 40.241 39.000 -0.199 0.000 1.170 118 F HN 0.243 nan 8.300 nan 0.000 0.450 119 P HA 0.260 nan 4.420 nan 0.000 0.276 119 P C -2.591 174.487 177.300 -0.371 0.000 1.261 119 P CA -1.395 61.244 63.100 -0.769 0.000 0.800 119 P CB 0.097 31.156 31.700 -1.068 0.000 1.066 120 P HA 0.037 nan 4.420 nan 0.000 0.271 120 P C -0.284 176.886 177.300 -0.217 0.000 1.218 120 P CA 0.047 62.942 63.100 -0.342 0.000 0.780 120 P CB 0.399 31.780 31.700 -0.533 0.000 0.901 121 S N 0.863 116.468 115.700 -0.158 0.000 2.603 121 S HA 0.090 4.554 4.470 -0.010 0.000 0.268 121 S C 1.538 176.090 174.600 -0.081 0.000 1.317 121 S CA 0.071 58.213 58.200 -0.096 0.000 1.012 121 S CB 0.196 63.349 63.200 -0.079 0.000 0.926 121 S HN 0.501 nan 8.310 nan 0.000 0.539 122 S N 1.438 117.112 115.700 -0.043 0.000 2.399 122 S HA -0.180 4.284 4.470 -0.010 0.000 0.231 122 S C 1.398 175.978 174.600 -0.032 0.000 1.022 122 S CA 1.271 59.456 58.200 -0.025 0.000 0.983 122 S CB -0.809 62.389 63.200 -0.003 0.000 0.803 122 S HN 0.827 nan 8.310 nan 0.000 0.480 123 E N 1.544 121.721 120.200 -0.037 0.000 2.058 123 E HA -0.190 4.154 4.350 -0.010 0.000 0.194 123 E C 2.296 178.867 176.600 -0.047 0.000 0.997 123 E CA 1.535 57.913 56.400 -0.037 0.000 0.801 123 E CB -0.317 29.361 29.700 -0.037 0.000 0.746 123 E HN 0.770 nan 8.360 nan 0.000 0.450 124 Q N 0.275 120.033 119.800 -0.068 0.000 2.119 124 Q HA -0.131 4.203 4.340 -0.010 0.000 0.201 124 Q C 2.075 178.027 176.000 -0.081 0.000 0.972 124 Q CA 0.951 56.705 55.803 -0.082 0.000 0.847 124 Q CB -0.038 28.631 28.738 -0.115 0.000 0.903 124 Q HN 0.293 nan 8.270 nan 0.000 0.433 125 L N 0.191 121.364 121.223 -0.084 0.000 2.191 125 L HA -0.147 4.187 4.340 -0.010 0.000 0.212 125 L C 2.248 179.102 176.870 -0.027 0.000 1.103 125 L CA 1.323 56.125 54.840 -0.063 0.000 0.769 125 L CB -0.305 41.728 42.059 -0.044 0.000 0.908 125 L HN 0.242 nan 8.230 nan 0.000 0.438 126 T N -1.604 112.935 114.554 -0.025 0.000 2.962 126 T HA -0.101 4.243 4.350 -0.010 0.000 0.270 126 T C 1.856 176.547 174.700 -0.015 0.000 1.088 126 T CA 1.282 63.374 62.100 -0.013 0.000 1.127 126 T CB -0.014 68.846 68.868 -0.013 0.000 0.883 126 T HN 0.254 nan 8.240 nan 0.000 0.493 127 S N -0.280 115.405 115.700 -0.025 0.000 2.575 127 S HA 0.388 4.852 4.470 -0.010 0.000 0.215 127 S C 1.849 176.436 174.600 -0.022 0.000 0.966 127 S CA 0.391 58.576 58.200 -0.024 0.000 0.911 127 S CB 0.307 63.488 63.200 -0.032 0.000 0.780 127 S HN 0.689 nan 8.310 nan 0.000 0.514 128 G N 1.034 109.822 108.800 -0.020 0.000 2.194 128 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.236 128 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.236 128 G C 0.269 175.154 174.900 -0.024 0.000 0.987 128 G CA -0.314 44.779 45.100 -0.012 0.000 0.635 128 G HN 0.813 nan 8.290 nan 0.000 0.520 129 G N -0.444 108.326 108.800 -0.051 0.000 2.412 129 G HA2 0.798 4.752 3.960 -0.010 0.000 0.318 129 G HA3 0.798 4.752 3.960 -0.010 0.000 0.318 129 G C -0.221 174.596 174.900 -0.138 0.000 1.146 129 G CA 0.121 45.174 45.100 -0.078 0.000 0.882 129 G HN 1.647 nan 8.290 nan 0.000 0.501 130 A N 0.993 123.703 122.820 -0.184 0.000 2.599 130 A HA 0.665 4.978 4.320 -0.010 0.000 0.281 130 A C -0.199 177.179 177.584 -0.342 0.000 1.137 130 A CA -0.463 51.365 52.037 -0.348 0.000 0.767 130 A CB 0.993 19.687 19.000 -0.510 0.000 1.266 130 A HN 0.654 nan 8.150 nan 0.000 0.420 131 S N 0.794 116.304 115.700 -0.318 0.000 2.462 131 S HA 0.583 5.047 4.470 -0.010 0.000 0.294 131 S C -0.083 174.319 174.600 -0.331 0.000 1.144 131 S CA -0.471 57.552 58.200 -0.294 0.000 1.088 131 S CB 1.493 64.561 63.200 -0.220 0.000 1.009 131 S HN 0.605 nan 8.310 nan 0.000 0.484 132 V N 4.100 123.803 119.914 -0.352 0.000 2.370 132 V HA 0.422 4.536 4.120 -0.010 0.000 0.283 132 V C -0.221 175.810 176.094 -0.104 0.000 1.023 132 V CA -0.613 61.536 62.300 -0.251 0.000 0.857 132 V CB 1.454 33.127 31.823 -0.250 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 3.970 123.894 119.914 0.017 0.000 2.483 133 V HA 0.442 4.556 4.120 -0.010 0.000 0.295 133 V C -0.164 176.012 176.094 0.137 0.000 1.035 133 V CA -0.466 61.841 62.300 0.011 0.000 0.896 133 V CB 1.811 33.459 31.823 -0.291 0.000 0.986 133 V HN 0.980 nan 8.190 nan 0.000 0.447 134 c N 6.113 124.762 118.600 0.080 0.000 2.364 134 c HA 0.717 5.280 4.570 -0.010 0.000 0.324 134 c C -0.847 173.212 174.090 -0.052 0.000 1.234 134 c CA -0.660 55.670 56.329 0.000 0.000 1.417 134 c CB -0.197 42.238 42.510 -0.126 0.000 2.101 134 c HN 0.673 nan 8.230 nan 0.000 0.466 135 F N 5.764 125.821 119.950 0.179 0.000 2.436 135 F HA 0.689 5.209 4.527 -0.011 0.000 0.340 135 F C -0.097 175.750 175.800 0.077 0.000 1.113 135 F CA -0.988 57.091 58.000 0.132 0.000 1.022 135 F CB 1.469 40.585 39.000 0.193 0.000 1.128 135 F HN 0.284 nan 8.300 nan 0.000 0.466 136 L N 4.970 126.365 121.223 0.286 0.000 2.353 136 L HA 0.420 4.753 4.340 -0.010 0.000 0.270 136 L C -0.481 176.592 176.870 0.338 0.000 1.003 136 L CA -0.325 54.626 54.840 0.185 0.000 0.862 136 L CB 0.587 42.645 42.059 -0.000 0.000 1.221 136 L HN 0.424 nan 8.230 nan 0.000 0.430 137 N N 1.912 120.773 118.700 0.269 0.000 2.430 137 N HA 0.338 5.072 4.740 -0.010 0.000 0.298 137 N C -0.216 175.428 175.510 0.223 0.000 1.130 137 N CA -0.784 52.399 53.050 0.221 0.000 0.894 137 N CB 1.291 39.833 38.487 0.091 0.000 1.209 137 N HN 0.419 nan 8.380 nan 0.000 0.503 138 N N -0.273 118.485 118.700 0.096 0.000 2.696 138 N HA -0.216 4.517 4.740 -0.010 0.000 0.256 138 N C -1.256 174.318 175.510 0.107 0.000 1.031 138 N CA 0.672 53.740 53.050 0.029 0.000 0.730 138 N CB -1.532 36.977 38.487 0.036 0.000 0.894 138 N HN 0.462 nan 8.380 nan 0.000 0.544 139 F N -2.001 118.014 119.950 0.107 0.000 2.575 139 F HA 0.857 5.377 4.527 -0.011 0.000 0.330 139 F C -0.334 175.643 175.800 0.296 0.000 1.056 139 F CA -1.484 56.575 58.000 0.097 0.000 0.964 139 F CB 1.338 40.251 39.000 -0.146 0.000 1.258 139 F HN 0.012 nan 8.300 nan 0.000 0.484 140 Y N 1.902 122.452 120.300 0.417 0.000 2.480 140 Y HA 0.480 5.023 4.550 -0.011 0.000 0.329 140 Y C -2.936 173.278 175.900 0.523 0.000 1.127 140 Y CA -2.246 56.102 58.100 0.414 0.000 1.037 140 Y CB 2.399 40.981 38.460 0.203 0.000 1.320 140 Y HN 0.548 nan 8.280 nan 0.000 0.446 141 P HA 0.089 nan 4.420 nan 0.000 0.277 141 P C -0.104 177.216 177.300 0.033 0.000 1.276 141 P CA -0.094 62.607 63.100 -0.665 0.000 0.788 141 P CB 1.269 32.679 31.700 -0.482 0.000 1.114 142 K N -0.353 119.927 120.400 -0.199 0.000 2.211 142 K HA -0.076 4.238 4.320 -0.010 0.000 0.203 142 K C -0.005 176.662 176.600 0.112 0.000 1.050 142 K CA 0.804 56.959 56.287 -0.219 0.000 0.945 142 K CB -0.331 31.570 32.500 -0.998 0.000 0.732 142 K HN 0.416 nan 8.250 nan 0.000 0.451 143 D N 1.605 122.020 120.400 0.025 0.000 2.451 143 D HA 0.000 4.634 4.640 -0.010 0.000 0.254 143 D C -0.146 176.260 176.300 0.176 0.000 1.204 143 D CA 0.772 54.796 54.000 0.040 0.000 0.896 143 D CB 0.629 41.407 40.800 -0.036 0.000 1.136 143 D HN 0.245 nan 8.370 nan 0.000 0.499 144 I N 1.800 122.466 120.570 0.160 0.000 2.841 144 I HA 0.195 4.359 4.170 -0.010 0.000 0.298 144 I C -1.558 174.619 176.117 0.101 0.000 1.304 144 I CA -0.759 60.609 61.300 0.113 0.000 1.019 144 I CB 2.448 40.370 38.000 -0.130 0.000 1.282 144 I HN 0.113 nan 8.210 nan 0.000 0.432 145 N N 6.356 125.082 118.700 0.044 0.000 2.442 145 N HA 0.473 5.207 4.740 -0.010 0.000 0.274 145 N C -1.974 173.533 175.510 -0.005 0.000 1.002 145 N CA -0.237 52.842 53.050 0.048 0.000 0.910 145 N CB 2.140 40.647 38.487 0.033 0.000 1.244 145 N HN 0.322 nan 8.380 nan 0.000 0.492 146 V N 3.558 123.473 119.914 0.002 0.000 2.495 146 V HA 0.488 4.601 4.120 -0.010 0.000 0.298 146 V C -0.051 176.008 176.094 -0.057 0.000 1.031 146 V CA -0.674 61.575 62.300 -0.085 0.000 0.871 146 V CB 1.623 33.362 31.823 -0.140 0.000 0.988 146 V HN 0.506 nan 8.190 nan 0.000 0.432 147 K N 3.088 123.422 120.400 -0.110 0.000 2.318 147 K HA 0.539 4.853 4.320 -0.010 0.000 0.249 147 K C -1.649 174.890 176.600 -0.102 0.000 0.942 147 K CA -0.541 55.728 56.287 -0.030 0.000 0.808 147 K CB 2.543 35.041 32.500 -0.003 0.000 1.189 147 K HN 0.576 nan 8.250 nan 0.000 0.428 148 W N 1.867 123.172 121.300 0.008 0.000 2.520 148 W HA 0.397 5.051 4.660 -0.011 0.000 0.323 148 W C -0.229 176.291 176.519 0.002 0.000 1.062 148 W CA -0.457 56.899 57.345 0.017 0.000 1.215 148 W CB 1.504 30.982 29.460 0.030 0.000 1.340 148 W HN 0.167 nan 8.180 nan 0.000 0.516 149 K N 4.147 124.699 120.400 0.254 0.000 2.443 149 K HA 0.564 4.878 4.320 -0.010 0.000 0.252 149 K C -1.057 175.581 176.600 0.063 0.000 0.933 149 K CA -0.785 55.567 56.287 0.108 0.000 0.792 149 K CB 2.128 34.652 32.500 0.039 0.000 1.185 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 2.708 123.236 120.570 -0.071 0.000 2.382 150 I HA 0.123 4.287 4.170 -0.010 0.000 0.286 150 I C -0.358 175.601 176.117 -0.262 0.000 1.002 150 I CA -0.499 60.624 61.300 -0.294 0.000 1.135 150 I CB 1.526 39.240 38.000 -0.478 0.000 1.288 150 I HN 0.684 nan 8.210 nan 0.000 0.448 151 D N 5.474 125.732 120.400 -0.236 0.000 2.737 151 D HA -0.211 4.423 4.640 -0.010 0.000 0.233 151 D C 1.169 177.424 176.300 -0.075 0.000 1.155 151 D CA 1.635 55.561 54.000 -0.124 0.000 0.667 151 D CB -0.696 40.076 40.800 -0.048 0.000 1.060 151 D HN 1.178 nan 8.370 nan 0.000 0.427 152 G N -1.606 107.154 108.800 -0.067 0.000 2.217 152 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.246 152 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.246 152 G C 0.353 175.236 174.900 -0.028 0.000 0.990 152 G CA 0.438 45.516 45.100 -0.038 0.000 0.627 152 G HN 0.538 nan 8.290 nan 0.000 0.522 153 S N 0.448 116.124 115.700 -0.040 0.000 2.475 153 S HA 0.542 5.005 4.470 -0.010 0.000 0.298 153 S C 0.004 174.599 174.600 -0.008 0.000 1.119 153 S CA -0.409 57.777 58.200 -0.024 0.000 1.085 153 S CB 2.161 65.343 63.200 -0.029 0.000 1.028 153 S HN 0.562 nan 8.310 nan 0.000 0.489 154 E N 1.593 121.801 120.200 0.014 0.000 2.392 154 E HA 0.208 4.551 4.350 -0.010 0.000 0.264 154 E C -0.173 176.452 176.600 0.043 0.000 1.024 154 E CA -0.292 56.133 56.400 0.042 0.000 0.903 154 E CB 0.522 30.247 29.700 0.042 0.000 0.963 154 E HN 0.425 nan 8.360 nan 0.000 0.432 155 R N 2.864 123.412 120.500 0.079 0.000 2.532 155 R HA 0.163 4.497 4.340 -0.010 0.000 0.297 155 R C -0.141 176.208 176.300 0.083 0.000 0.984 155 R CA -0.183 55.952 56.100 0.057 0.000 0.884 155 R CB 1.248 31.565 30.300 0.029 0.000 1.182 155 R HN 0.660 nan 8.270 nan 0.000 0.442 156 Q N 1.719 121.552 119.800 0.055 0.000 2.431 156 Q HA 0.181 4.515 4.340 -0.010 0.000 0.244 156 Q C -0.301 175.716 176.000 0.029 0.000 0.880 156 Q CA -0.009 55.831 55.803 0.062 0.000 0.954 156 Q CB 0.535 29.309 28.738 0.061 0.000 1.105 156 Q HN 0.563 nan 8.270 nan 0.000 0.558 157 N N 0.513 119.221 118.700 0.012 0.000 2.447 157 N HA 0.141 4.874 4.740 -0.010 0.000 0.263 157 N C 0.378 175.868 175.510 -0.034 0.000 1.226 157 N CA 1.342 54.390 53.050 -0.003 0.000 0.906 157 N CB 0.606 39.093 38.487 0.000 0.000 1.060 157 N HN 0.388 nan 8.380 nan 0.000 0.468 158 G N 0.801 109.577 108.800 -0.039 0.000 2.137 158 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.237 158 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.237 158 G C -0.370 174.456 174.900 -0.122 0.000 1.002 158 G CA -0.026 45.029 45.100 -0.076 0.000 0.702 158 G HN 0.473 nan 8.290 nan 0.000 0.515 159 V N 0.724 120.592 119.914 -0.076 0.000 2.483 159 V HA 0.774 4.888 4.120 -0.010 0.000 0.295 159 V C 0.379 176.463 176.094 -0.018 0.000 1.035 159 V CA -0.692 61.564 62.300 -0.073 0.000 0.896 159 V CB 2.003 33.844 31.823 0.031 0.000 0.986 159 V HN 0.509 nan 8.190 nan 0.000 0.447 160 L N 5.226 126.436 121.223 -0.023 0.000 2.406 160 L HA 0.638 4.972 4.340 -0.010 0.000 0.270 160 L C -0.958 175.893 176.870 -0.031 0.000 0.982 160 L CA -0.311 54.523 54.840 -0.011 0.000 0.843 160 L CB 1.462 43.505 42.059 -0.027 0.000 1.225 160 L HN 0.581 nan 8.230 nan 0.000 0.412 161 N N 2.704 121.363 118.700 -0.068 0.000 2.405 161 N HA 0.473 5.206 4.740 -0.010 0.000 0.299 161 N C -1.305 174.013 175.510 -0.320 0.000 1.075 161 N CA -0.379 52.492 53.050 -0.298 0.000 0.884 161 N CB 2.200 40.360 38.487 -0.545 0.000 1.194 161 N HN 0.492 nan 8.380 nan 0.000 0.491 162 S N 1.269 116.730 115.700 -0.398 0.000 2.548 162 S HA 0.600 5.064 4.470 -0.010 0.000 0.276 162 S C -1.691 172.821 174.600 -0.147 0.000 1.129 162 S CA -0.737 57.404 58.200 -0.098 0.000 0.931 162 S CB 0.776 63.990 63.200 0.024 0.000 1.068 162 S HN 0.411 nan 8.310 nan 0.000 0.480 163 W N 3.219 124.588 121.300 0.114 0.000 2.666 163 W HA 0.354 5.008 4.660 -0.011 0.000 0.334 163 W C 0.591 177.178 176.519 0.112 0.000 1.051 163 W CA -0.796 56.625 57.345 0.128 0.000 1.224 163 W CB 1.785 31.305 29.460 0.099 0.000 1.405 163 W HN 0.785 nan 8.180 nan 0.000 0.513 164 T N -1.286 113.466 114.554 0.330 0.000 2.788 164 T HA 0.236 4.580 4.350 -0.010 0.000 0.280 164 T C 0.098 174.966 174.700 0.280 0.000 0.984 164 T CA -0.507 61.730 62.100 0.228 0.000 0.972 164 T CB 1.563 70.513 68.868 0.138 0.000 1.039 164 T HN 0.207 nan 8.240 nan 0.000 0.530 165 D N 0.007 120.527 120.400 0.200 0.000 2.451 165 D HA 0.160 4.794 4.640 -0.010 0.000 0.259 165 D C 0.191 176.578 176.300 0.144 0.000 1.201 165 D CA -0.421 53.713 54.000 0.224 0.000 1.028 165 D CB 0.595 41.474 40.800 0.132 0.000 1.095 165 D HN 0.686 nan 8.370 nan 0.000 0.539 166 Q N 0.809 120.633 119.800 0.039 0.000 2.274 166 Q HA -0.021 4.313 4.340 -0.010 0.000 0.280 166 Q C -0.768 175.113 176.000 -0.198 0.000 1.047 166 Q CA -0.013 55.571 55.803 -0.365 0.000 0.907 166 Q CB 0.453 28.996 28.738 -0.325 0.000 1.171 166 Q HN 0.237 nan 8.270 nan 0.000 0.381 167 D N 1.494 121.753 120.400 -0.235 0.000 2.450 167 D HA -0.046 4.588 4.640 -0.010 0.000 0.247 167 D C 0.875 177.107 176.300 -0.112 0.000 1.162 167 D CA 0.528 54.447 54.000 -0.135 0.000 0.879 167 D CB 0.858 41.580 40.800 -0.130 0.000 1.163 167 D HN 0.602 nan 8.370 nan 0.000 0.472 168 S N 3.391 119.049 115.700 -0.070 0.000 2.469 168 S HA -0.184 4.280 4.470 -0.010 0.000 0.238 168 S C 1.616 176.182 174.600 -0.056 0.000 0.998 168 S CA 0.669 58.837 58.200 -0.054 0.000 0.957 168 S CB -0.021 63.160 63.200 -0.032 0.000 0.764 168 S HN 0.551 nan 8.310 nan 0.000 0.514 169 K N 1.602 121.966 120.400 -0.060 0.000 2.056 169 K HA -0.043 4.271 4.320 -0.010 0.000 0.205 169 K C 1.304 177.864 176.600 -0.067 0.000 1.035 169 K CA 1.409 57.663 56.287 -0.054 0.000 0.955 169 K CB -0.083 32.390 32.500 -0.045 0.000 0.769 169 K HN 0.501 nan 8.250 nan 0.000 0.447 170 D N -0.925 119.427 120.400 -0.080 0.000 2.369 170 D HA 0.051 4.685 4.640 -0.010 0.000 0.211 170 D C -0.197 176.024 176.300 -0.132 0.000 1.077 170 D CA 0.154 54.100 54.000 -0.090 0.000 0.842 170 D CB 0.620 41.379 40.800 -0.069 0.000 0.947 170 D HN 0.103 nan 8.370 nan 0.000 0.509 171 S N -0.763 114.842 115.700 -0.158 0.000 3.476 171 S HA -0.181 4.283 4.470 -0.010 0.000 0.309 171 S C 0.608 175.037 174.600 -0.285 0.000 1.222 171 S CA 1.122 59.190 58.200 -0.221 0.000 0.922 171 S CB -2.527 60.542 63.200 -0.219 0.000 1.023 171 S HN 0.850 nan 8.310 nan 0.000 0.591 172 T N -1.301 113.103 114.554 -0.250 0.000 2.897 172 T HA 0.735 5.079 4.350 -0.010 0.000 0.278 172 T C -0.327 174.105 174.700 -0.446 0.000 0.981 172 T CA -0.567 61.395 62.100 -0.229 0.000 0.973 172 T CB 0.945 69.747 68.868 -0.111 0.000 1.092 172 T HN 0.145 nan 8.240 nan 0.000 0.543 173 Y N -0.597 119.495 120.300 -0.348 0.000 2.509 173 Y HA 0.659 5.203 4.550 -0.011 0.000 0.341 173 Y C 0.478 175.956 175.900 -0.704 0.000 1.038 173 Y CA -0.819 56.984 58.100 -0.494 0.000 1.089 173 Y CB 2.569 40.673 38.460 -0.593 0.000 1.241 173 Y HN 0.777 nan 8.280 nan 0.000 0.468 174 S N 2.738 118.391 115.700 -0.079 0.000 2.570 174 S HA 0.707 5.171 4.470 -0.010 0.000 0.286 174 S C -1.278 173.494 174.600 0.288 0.000 1.099 174 S CA -0.874 57.391 58.200 0.108 0.000 0.913 174 S CB 1.845 65.080 63.200 0.058 0.000 1.085 174 S HN 0.657 nan 8.310 nan 0.000 0.480 175 M N 1.945 121.759 119.600 0.357 0.000 2.501 175 M HA 0.607 5.081 4.480 -0.010 0.000 0.293 175 M C -1.440 174.935 176.300 0.124 0.000 1.192 175 M CA -0.342 55.034 55.300 0.127 0.000 0.886 175 M CB 2.132 34.749 32.600 0.028 0.000 1.710 175 M HN 0.625 nan 8.290 nan 0.000 0.457 176 S N 1.615 117.324 115.700 0.015 0.000 2.500 176 S HA 0.728 5.192 4.470 -0.010 0.000 0.301 176 S C -1.488 173.082 174.600 -0.051 0.000 1.092 176 S CA -0.437 57.846 58.200 0.139 0.000 1.030 176 S CB 1.718 65.069 63.200 0.251 0.000 1.031 176 S HN 0.702 nan 8.310 nan 0.000 0.483 177 S N 2.917 118.625 115.700 0.014 0.000 2.672 177 S HA 0.652 5.116 4.470 -0.010 0.000 0.291 177 S C -1.299 173.456 174.600 0.258 0.000 1.145 177 S CA -0.412 57.854 58.200 0.111 0.000 1.013 177 S CB 1.212 64.497 63.200 0.142 0.000 1.017 177 S HN 0.712 nan 8.310 nan 0.000 0.487 178 T N 5.040 119.661 114.554 0.112 0.000 2.809 178 T HA 0.438 4.782 4.350 -0.010 0.000 0.284 178 T C -0.889 173.637 174.700 -0.291 0.000 0.992 178 T CA -0.423 61.644 62.100 -0.055 0.000 0.957 178 T CB 1.073 69.880 68.868 -0.100 0.000 0.942 178 T HN 0.558 nan 8.240 nan 0.000 0.439 179 L N 4.005 124.805 121.223 -0.704 0.000 2.257 179 L HA 0.597 4.931 4.340 -0.010 0.000 0.290 179 L C -0.335 176.239 176.870 -0.493 0.000 1.044 179 L CA 0.304 54.624 54.840 -0.865 0.000 0.810 179 L CB 0.780 41.859 42.059 -1.634 0.000 1.193 179 L HN 0.544 nan 8.230 nan 0.000 0.425 180 T N 7.102 121.471 114.554 -0.308 0.000 2.779 180 T HA 0.655 4.999 4.350 -0.010 0.000 0.280 180 T C -0.162 174.452 174.700 -0.142 0.000 0.987 180 T CA -0.408 61.565 62.100 -0.213 0.000 0.966 180 T CB 0.833 69.608 68.868 -0.156 0.000 0.933 180 T HN 0.648 nan 8.240 nan 0.000 0.442 181 L N 0.763 121.920 121.223 -0.110 0.000 2.161 181 L HA 0.908 5.242 4.340 -0.010 0.000 0.248 181 L C 0.149 177.010 176.870 -0.014 0.000 1.088 181 L CA -1.365 53.459 54.840 -0.025 0.000 0.987 181 L CB 1.112 43.206 42.059 0.059 0.000 1.563 181 L HN 0.538 nan 8.230 nan 0.000 0.472 182 T N -3.422 111.157 114.554 0.042 0.000 2.934 182 T HA 0.255 4.598 4.350 -0.010 0.000 0.283 182 T C 0.702 175.457 174.700 0.091 0.000 1.005 182 T CA -0.411 61.712 62.100 0.039 0.000 1.041 182 T CB 1.917 70.811 68.868 0.044 0.000 1.042 182 T HN 0.844 nan 8.240 nan 0.000 0.505 183 K N 0.742 121.181 120.400 0.065 0.000 2.063 183 K HA -0.229 4.085 4.320 -0.010 0.000 0.208 183 K C 1.458 178.161 176.600 0.171 0.000 1.048 183 K CA 2.102 58.462 56.287 0.122 0.000 0.928 183 K CB -0.435 32.105 32.500 0.067 0.000 0.713 183 K HN 0.735 nan 8.250 nan 0.000 0.442 184 D N 0.248 120.711 120.400 0.106 0.000 2.087 184 D HA -0.208 4.426 4.640 -0.010 0.000 0.192 184 D C 1.894 178.251 176.300 0.094 0.000 0.993 184 D CA 1.787 55.836 54.000 0.082 0.000 0.828 184 D CB 0.062 40.893 40.800 0.051 0.000 0.968 184 D HN 0.429 nan 8.370 nan 0.000 0.448 185 E N -1.249 119.027 120.200 0.127 0.000 2.106 185 E HA -0.233 4.111 4.350 -0.010 0.000 0.192 185 E C 1.995 178.757 176.600 0.270 0.000 0.984 185 E CA 0.535 57.033 56.400 0.163 0.000 0.806 185 E CB -0.265 29.554 29.700 0.199 0.000 0.750 185 E HN 0.440 nan 8.360 nan 0.000 0.458 186 Y N 1.824 122.231 120.300 0.180 0.000 2.151 186 Y HA -0.202 4.342 4.550 -0.010 0.000 0.284 186 Y C 1.486 177.535 175.900 0.248 0.000 1.166 186 Y CA 2.259 60.502 58.100 0.240 0.000 1.163 186 Y CB -0.048 38.448 38.460 0.060 0.000 0.974 186 Y HN 0.104 nan 8.280 nan 0.000 0.511 187 E N -0.410 119.795 120.200 0.007 0.000 2.482 187 E HA -0.059 4.285 4.350 -0.010 0.000 0.196 187 E C 1.856 178.389 176.600 -0.111 0.000 1.047 187 E CA 0.172 56.510 56.400 -0.103 0.000 0.869 187 E CB -0.009 29.700 29.700 0.016 0.000 0.836 187 E HN 0.510 nan 8.360 nan 0.000 0.520 188 R N 0.013 120.441 120.500 -0.120 0.000 2.280 188 R HA 0.095 4.429 4.340 -0.010 0.000 0.195 188 R C 0.512 176.543 176.300 -0.449 0.000 0.935 188 R CA 0.327 56.267 56.100 -0.266 0.000 1.033 188 R CB 0.376 30.488 30.300 -0.314 0.000 0.964 188 R HN 0.163 nan 8.270 nan 0.000 0.489 189 H N -1.446 117.571 119.070 -0.089 0.000 2.710 189 H HA 0.162 4.711 4.556 -0.010 0.000 0.361 189 H C 0.087 175.279 175.328 -0.226 0.000 1.175 189 H CA -0.514 55.424 56.048 -0.183 0.000 1.206 189 H CB 2.100 31.689 29.762 -0.287 0.000 1.750 189 H HN -0.117 nan 8.280 nan 0.000 0.553 190 N N -0.478 118.132 118.700 -0.149 0.000 2.557 190 N HA -0.071 4.663 4.740 -0.010 0.000 0.217 190 N C -0.222 175.149 175.510 -0.232 0.000 1.062 190 N CA 0.156 53.102 53.050 -0.173 0.000 0.863 190 N CB 0.748 39.155 38.487 -0.133 0.000 1.390 190 N HN 0.300 nan 8.380 nan 0.000 0.445 191 S N -0.030 115.498 115.700 -0.285 0.000 2.422 191 S HA 0.370 4.833 4.470 -0.010 0.000 0.308 191 S C -1.643 172.763 174.600 -0.323 0.000 1.097 191 S CA -0.482 57.587 58.200 -0.219 0.000 1.099 191 S CB -0.225 62.896 63.200 -0.131 0.000 0.976 191 S HN 0.234 nan 8.310 nan 0.000 0.471 192 Y N 3.122 123.485 120.300 0.105 0.000 2.356 192 Y HA 0.384 4.928 4.550 -0.010 0.000 0.334 192 Y C 0.653 176.720 175.900 0.278 0.000 0.958 192 Y CA -0.573 57.688 58.100 0.269 0.000 1.196 192 Y CB 1.818 40.547 38.460 0.447 0.000 1.137 192 Y HN 0.444 nan 8.280 nan 0.000 0.485 193 T N 2.811 117.553 114.554 0.314 0.000 2.807 193 T HA 0.284 4.628 4.350 -0.010 0.000 0.279 193 T C -1.089 173.573 174.700 -0.063 0.000 0.993 193 T CA -0.567 61.608 62.100 0.126 0.000 0.970 193 T CB 1.007 69.897 68.868 0.036 0.000 0.950 193 T HN 0.714 nan 8.240 nan 0.000 0.441 194 c N 5.402 123.807 118.600 -0.325 0.000 2.264 194 c HA 0.677 5.241 4.570 -0.010 0.000 0.324 194 c C -0.065 173.785 174.090 -0.399 0.000 1.267 194 c CA -0.534 55.343 56.329 -0.752 0.000 1.618 194 c CB -1.336 40.636 42.510 -0.896 0.000 2.278 194 c HN 1.032 nan 8.230 nan 0.000 0.499 195 E N 5.012 125.008 120.200 -0.341 0.000 2.234 195 E HA 0.743 5.086 4.350 -0.010 0.000 0.266 195 E C -1.019 175.472 176.600 -0.183 0.000 0.877 195 E CA -0.597 55.682 56.400 -0.200 0.000 0.758 195 E CB 1.760 31.388 29.700 -0.121 0.000 1.170 195 E HN 0.783 nan 8.360 nan 0.000 0.415 196 A N 2.672 125.401 122.820 -0.152 0.000 2.342 196 A HA 0.648 4.962 4.320 -0.010 0.000 0.323 196 A C -0.272 177.268 177.584 -0.073 0.000 1.125 196 A CA -0.699 51.260 52.037 -0.131 0.000 0.785 196 A CB 1.491 20.380 19.000 -0.185 0.000 1.221 196 A HN 0.713 nan 8.150 nan 0.000 0.463 197 T N -0.049 114.481 114.554 -0.040 0.000 2.771 197 T HA 0.667 5.010 4.350 -0.010 0.000 0.281 197 T C -0.640 174.091 174.700 0.052 0.000 0.982 197 T CA -0.353 61.746 62.100 -0.001 0.000 0.978 197 T CB 0.919 69.784 68.868 -0.005 0.000 0.930 197 T HN 0.844 nan 8.240 nan 0.000 0.447 198 H N 0.850 119.881 119.070 -0.065 0.000 3.012 198 H HA 0.390 4.940 4.556 -0.011 0.000 0.367 198 H C 0.953 176.271 175.328 -0.016 0.000 1.211 198 H CA -0.968 55.047 56.048 -0.056 0.000 1.139 198 H CB 2.108 31.816 29.762 -0.090 0.000 1.838 198 H HN 0.678 nan 8.280 nan 0.000 0.550 199 K N 0.251 120.387 120.400 -0.440 0.000 2.280 199 K HA -0.102 4.211 4.320 -0.010 0.000 0.202 199 K C 0.851 177.395 176.600 -0.095 0.000 1.047 199 K CA 1.764 57.909 56.287 -0.237 0.000 0.942 199 K CB -0.115 32.227 32.500 -0.263 0.000 0.739 199 K HN 0.557 nan 8.250 nan 0.000 0.457 200 T N -1.894 112.661 114.554 0.001 0.000 3.163 200 T HA 0.003 4.347 4.350 -0.010 0.000 0.260 200 T C 0.566 175.323 174.700 0.095 0.000 1.156 200 T CA 0.128 62.304 62.100 0.128 0.000 1.072 200 T CB 0.017 69.057 68.868 0.287 0.000 0.937 200 T HN 0.199 nan 8.240 nan 0.000 0.528 201 S N -1.214 114.527 115.700 0.067 0.000 2.533 201 S HA 0.438 4.902 4.470 -0.010 0.000 0.271 201 S C 0.664 175.278 174.600 0.023 0.000 1.143 201 S CA -0.539 57.688 58.200 0.046 0.000 0.891 201 S CB 1.647 64.878 63.200 0.051 0.000 1.105 201 S HN 0.106 nan 8.310 nan 0.000 0.468 202 T N 2.325 116.888 114.554 0.015 0.000 2.851 202 T HA 0.126 4.470 4.350 -0.010 0.000 0.262 202 T C 0.691 175.394 174.700 0.004 0.000 1.043 202 T CA 0.890 62.993 62.100 0.006 0.000 1.140 202 T CB -0.147 68.724 68.868 0.005 0.000 0.872 202 T HN 0.568 nan 8.240 nan 0.000 0.446 203 S N 2.852 118.555 115.700 0.004 0.000 2.565 203 S HA 0.325 4.789 4.470 -0.010 0.000 0.274 203 S C -2.325 172.273 174.600 -0.003 0.000 1.309 203 S CA -1.196 57.003 58.200 -0.001 0.000 1.043 203 S CB 0.927 64.126 63.200 -0.002 0.000 0.939 203 S HN 0.279 nan 8.310 nan 0.000 0.504 204 P HA 0.140 nan 4.420 nan 0.000 0.269 204 P C -0.783 176.500 177.300 -0.028 0.000 1.209 204 P CA -0.114 62.974 63.100 -0.020 0.000 0.776 204 P CB 0.335 32.018 31.700 -0.028 0.000 0.876 205 I N 2.492 123.039 120.570 -0.039 0.000 2.322 205 I HA 0.129 4.293 4.170 -0.010 0.000 0.292 205 I C 0.450 176.523 176.117 -0.073 0.000 1.060 205 I CA -0.508 60.763 61.300 -0.048 0.000 1.309 205 I CB 0.673 38.640 38.000 -0.055 0.000 1.415 205 I HN 0.022 nan 8.210 nan 0.000 0.492 206 V N 6.291 126.169 119.914 -0.060 0.000 2.630 206 V HA 0.534 4.648 4.120 -0.010 0.000 0.305 206 V C -0.098 175.957 176.094 -0.064 0.000 1.046 206 V CA -0.723 61.535 62.300 -0.070 0.000 0.934 206 V CB 1.978 33.772 31.823 -0.049 0.000 1.003 206 V HN 0.549 nan 8.190 nan 0.000 0.451 207 K N 1.662 122.015 120.400 -0.078 0.000 2.535 207 K HA 0.699 5.013 4.320 -0.010 0.000 0.250 207 K C -1.121 175.468 176.600 -0.019 0.000 0.948 207 K CA -0.035 56.218 56.287 -0.057 0.000 0.796 207 K CB 2.151 34.596 32.500 -0.092 0.000 1.216 207 K HN 0.783 nan 8.250 nan 0.000 0.432 208 S N 2.305 118.026 115.700 0.035 0.000 2.599 208 S HA 0.672 5.135 4.470 -0.010 0.000 0.287 208 S C -1.777 172.946 174.600 0.205 0.000 1.105 208 S CA -0.666 57.600 58.200 0.110 0.000 0.899 208 S CB 0.956 64.194 63.200 0.063 0.000 1.100 208 S HN 0.455 nan 8.310 nan 0.000 0.482 209 F N 2.276 122.295 119.950 0.114 0.000 2.539 209 F HA 0.650 5.171 4.527 -0.010 0.000 0.318 209 F C -1.346 174.563 175.800 0.181 0.000 1.135 209 F CA -0.823 57.257 58.000 0.134 0.000 0.915 209 F CB 1.041 40.141 39.000 0.166 0.000 1.176 209 F HN 0.463 nan 8.300 nan 0.000 0.440 210 N N 4.890 123.290 118.700 -0.499 0.000 2.407 210 N HA 0.394 5.128 4.740 -0.010 0.000 0.277 210 N C 0.425 175.525 175.510 -0.683 0.000 0.995 210 N CA -0.716 52.042 53.050 -0.487 0.000 0.903 210 N CB 1.790 40.157 38.487 -0.200 0.000 1.218 210 N HN 0.568 nan 8.380 nan 0.000 0.487 211 R N 0.931 121.044 120.500 -0.644 0.000 2.241 211 R HA -0.083 4.251 4.340 -0.010 0.000 0.224 211 R C -0.006 176.198 176.300 -0.159 0.000 1.101 211 R CA 0.947 56.817 56.100 -0.383 0.000 0.995 211 R CB -0.413 29.736 30.300 -0.250 0.000 0.870 211 R HN 0.674 nan 8.270 nan 0.000 0.463 212 N N 0.004 118.614 118.700 -0.151 0.000 2.538 212 N HA 0.077 4.810 4.740 -0.010 0.000 0.291 212 N C -0.324 175.153 175.510 -0.054 0.000 1.323 212 N CA -0.210 52.794 53.050 -0.077 0.000 0.934 212 N CB 0.712 39.155 38.487 -0.072 0.000 1.255 212 N HN 0.123 nan 8.380 nan 0.000 0.509 213 E N -0.067 120.107 120.200 -0.043 0.000 2.767 213 E HA 0.124 4.468 4.350 -0.010 0.000 0.192 213 E C -0.497 176.125 176.600 0.037 0.000 0.938 213 E CA -0.371 56.024 56.400 -0.008 0.000 1.312 213 E CB 0.387 30.075 29.700 -0.018 0.000 1.072 213 E HN 0.365 nan 8.360 nan 0.000 0.511 214 C N 0.000 119.335 119.300 0.058 0.000 2.653 214 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 214 C CA 0.000 59.090 59.018 0.119 0.000 1.963 214 C CB 0.000 27.842 27.740 0.169 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568