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 1uxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 V N 6.473 126.363 119.914 -0.040 0.000 2.455 2 V HA 0.265 4.385 4.120 0.001 0.000 0.273 2 V C 1.323 177.402 176.094 -0.026 0.000 1.045 2 V CA -0.326 61.946 62.300 -0.046 0.000 0.976 2 V CB 0.761 32.542 31.823 -0.070 0.000 0.993 2 V HN 0.842 nan 8.190 nan 0.000 0.475 3 I N 3.453 124.015 120.570 -0.014 0.000 2.429 3 I HA 0.257 4.427 4.170 0.001 0.000 0.247 3 I C 1.012 177.121 176.117 -0.013 0.000 1.099 3 I CA 1.129 62.431 61.300 0.003 0.000 1.422 3 I CB -0.331 37.678 38.000 0.015 0.000 1.112 3 I HN 0.709 nan 8.210 nan 0.000 0.430 4 A N -0.095 122.702 122.820 -0.039 0.000 2.566 4 A HA 0.631 4.951 4.320 0.001 0.000 0.297 4 A C -0.645 176.890 177.584 -0.083 0.000 1.059 4 A CA -0.364 51.650 52.037 -0.038 0.000 0.691 4 A CB 0.955 19.960 19.000 0.009 0.000 1.282 4 A HN 0.061 nan 8.150 nan 0.000 0.401 5 T N 2.106 116.603 114.554 -0.095 0.000 2.779 5 T HA 0.649 5.000 4.350 0.001 0.000 0.280 5 T C -0.472 174.176 174.700 -0.086 0.000 0.987 5 T CA 0.000 62.019 62.100 -0.136 0.000 0.966 5 T CB 0.490 69.225 68.868 -0.221 0.000 0.933 5 T HN 0.441 nan 8.240 nan 0.000 0.442 6 I N 3.237 123.769 120.570 -0.063 0.000 2.439 6 I HA 0.234 4.404 4.170 0.001 0.000 0.285 6 I C -0.102 176.024 176.117 0.014 0.000 1.021 6 I CA -1.048 60.211 61.300 -0.068 0.000 1.091 6 I CB 1.796 39.669 38.000 -0.212 0.000 1.242 6 I HN 0.316 nan 8.210 nan 0.000 0.439 7 Q N 3.823 123.659 119.800 0.060 0.000 2.313 7 Q HA 0.204 4.545 4.340 0.001 0.000 0.266 7 Q C 1.057 177.175 176.000 0.196 0.000 0.989 7 Q CA -0.017 55.875 55.803 0.148 0.000 0.890 7 Q CB 1.571 30.371 28.738 0.103 0.000 1.200 7 Q HN 0.867 nan 8.270 nan 0.000 0.396 8 A N 3.796 126.769 122.820 0.255 0.000 1.940 8 A HA -0.209 4.112 4.320 0.001 0.000 0.219 8 A C 1.567 179.429 177.584 0.464 0.000 1.176 8 A CA 1.741 54.008 52.037 0.385 0.000 0.631 8 A CB -0.203 19.000 19.000 0.337 0.000 0.814 8 A HN 0.783 nan 8.150 nan 0.000 0.446 9 E N 0.029 120.387 120.200 0.262 0.000 2.478 9 E HA -0.123 4.228 4.350 0.001 0.000 0.198 9 E C -0.417 176.106 176.600 -0.129 0.000 1.046 9 E CA 0.849 57.308 56.400 0.098 0.000 0.870 9 E CB -0.386 29.350 29.700 0.060 0.000 0.818 9 E HN 0.446 nan 8.360 nan 0.000 0.527 10 D N 1.944 122.397 120.400 0.088 0.000 2.538 10 D HA 0.059 4.700 4.640 0.001 0.000 0.234 10 D C -0.246 176.168 176.300 0.190 0.000 1.191 10 D CA -0.095 53.948 54.000 0.071 0.000 0.828 10 D CB -0.635 40.246 40.800 0.136 0.000 0.981 10 D HN 0.468 nan 8.370 nan 0.000 0.490 11 H N -1.636 117.565 119.070 0.219 0.000 2.790 11 H HA 0.239 4.796 4.556 0.001 0.000 0.358 11 H C 1.313 176.629 175.328 -0.020 0.000 1.103 11 H CA -0.404 55.581 56.048 -0.105 0.000 1.426 11 H CB 0.705 30.293 29.762 -0.290 0.000 1.424 11 H HN -0.187 nan 8.280 nan 0.000 0.599 12 S N 0.815 116.586 115.700 0.120 0.000 2.478 12 S HA 0.014 4.485 4.470 0.001 0.000 0.222 12 S C 0.581 175.271 174.600 0.149 0.000 1.008 12 S CA 0.209 58.482 58.200 0.122 0.000 0.928 12 S CB 0.100 63.362 63.200 0.104 0.000 0.781 12 S HN 0.798 nan 8.310 nan 0.000 0.518 13 Q N 0.191 120.086 119.800 0.158 0.000 2.435 13 Q HA 0.495 4.835 4.340 0.001 0.000 0.282 13 Q C -2.109 173.836 176.000 -0.092 0.000 1.020 13 Q CA -0.749 55.126 55.803 0.120 0.000 0.820 13 Q CB 1.760 30.651 28.738 0.255 0.000 1.436 13 Q HN 0.437 nan 8.270 nan 0.000 0.395 14 Q N -0.166 119.367 119.800 -0.445 0.000 2.630 14 Q HA 0.745 5.085 4.340 0.001 0.000 0.295 14 Q C -1.805 173.463 176.000 -1.220 0.000 0.944 14 Q CA -0.760 54.488 55.803 -0.924 0.000 0.766 14 Q CB 2.052 30.191 28.738 -0.999 0.000 1.471 14 Q HN 0.320 nan 8.270 nan 0.000 0.416 15 S N -0.804 114.029 115.700 -1.445 0.000 2.614 15 S HA 0.664 5.134 4.470 0.001 0.000 0.288 15 S C 0.272 174.502 174.600 -0.616 0.000 1.137 15 S CA 0.340 57.930 58.200 -1.018 0.000 0.992 15 S CB 0.831 63.291 63.200 -1.233 0.000 1.026 15 S HN 1.845 nan 8.310 nan 0.000 0.486 16 G N 2.754 111.328 108.800 -0.377 0.000 2.176 16 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 16 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 16 G C 0.281 175.061 174.900 -0.200 0.000 0.979 16 G CA 0.716 45.670 45.100 -0.243 0.000 0.641 16 G HN 1.492 nan 8.290 nan 0.000 0.530 17 T N -2.828 111.589 114.554 -0.229 0.000 2.938 17 T HA 0.743 5.094 4.350 0.001 0.000 0.285 17 T C -0.489 174.149 174.700 -0.103 0.000 1.028 17 T CA 0.110 62.116 62.100 -0.156 0.000 1.005 17 T CB 2.620 71.377 68.868 -0.184 0.000 1.157 17 T HN 0.617 nan 8.240 nan 0.000 0.550 18 Q N 0.174 119.962 119.800 -0.020 0.000 2.331 18 Q HA 0.362 4.702 4.340 0.001 0.000 0.272 18 Q C -1.219 174.822 176.000 0.068 0.000 1.062 18 Q CA -0.681 55.127 55.803 0.008 0.000 0.806 18 Q CB 2.097 30.832 28.738 -0.006 0.000 1.312 18 Q HN 0.733 nan 8.270 nan 0.000 0.431 19 Q N 2.229 122.072 119.800 0.072 0.000 2.259 19 Q HA 0.282 4.622 4.340 0.001 0.000 0.249 19 Q C -0.806 175.240 176.000 0.075 0.000 0.914 19 Q CA -0.120 55.737 55.803 0.090 0.000 0.904 19 Q CB 1.411 30.199 28.738 0.084 0.000 1.213 19 Q HN 0.610 nan 8.270 nan 0.000 0.428 20 E N 0.268 120.520 120.200 0.087 0.000 2.413 20 E HA 0.384 4.734 4.350 0.001 0.000 0.277 20 E C -1.186 175.465 176.600 0.085 0.000 0.958 20 E CA -0.889 55.560 56.400 0.081 0.000 0.779 20 E CB 1.094 30.849 29.700 0.091 0.000 1.278 20 E HN 0.272 nan 8.360 nan 0.000 0.456 21 T N 1.538 116.137 114.554 0.075 0.000 2.928 21 T HA 0.135 4.485 4.350 0.001 0.000 0.305 21 T C -0.105 174.660 174.700 0.108 0.000 1.035 21 T CA 0.343 62.488 62.100 0.074 0.000 1.145 21 T CB 0.875 69.779 68.868 0.061 0.000 0.963 21 T HN 0.455 nan 8.240 nan 0.000 0.545 22 T N 0.987 115.596 114.554 0.092 0.000 2.895 22 T HA 0.434 4.785 4.350 0.001 0.000 0.283 22 T C 1.202 175.959 174.700 0.095 0.000 1.014 22 T CA -0.684 61.491 62.100 0.125 0.000 1.037 22 T CB 0.910 69.771 68.868 -0.011 0.000 1.006 22 T HN 0.690 nan 8.240 nan 0.000 0.468 23 T N 0.545 115.202 114.554 0.172 0.000 3.145 23 T HA 0.227 4.577 4.350 0.001 0.000 0.255 23 T C 0.426 175.191 174.700 0.109 0.000 1.039 23 T CA -0.500 61.681 62.100 0.134 0.000 0.928 23 T CB -0.119 68.846 68.868 0.162 0.000 1.029 23 T HN 0.527 nan 8.240 nan 0.000 0.554 24 D N 2.741 123.123 120.400 -0.030 0.000 2.378 24 D HA 0.088 4.729 4.640 0.001 0.000 0.238 24 D C 0.043 176.295 176.300 -0.079 0.000 1.180 24 D CA 0.349 54.225 54.000 -0.207 0.000 0.895 24 D CB 0.777 41.031 40.800 -0.912 0.000 1.192 24 D HN 0.154 nan 8.370 nan 0.000 0.438 25 T N 1.732 116.274 114.554 -0.021 0.000 2.849 25 T HA 0.370 4.721 4.350 0.001 0.000 0.289 25 T C 1.240 175.939 174.700 -0.002 0.000 1.010 25 T CA 0.849 62.957 62.100 0.013 0.000 1.161 25 T CB 0.168 69.064 68.868 0.046 0.000 0.989 25 T HN 0.639 nan 8.240 nan 0.000 0.523 26 G N 2.017 110.814 108.800 -0.006 0.000 2.213 26 G HA2 0.071 4.031 3.960 0.001 0.000 0.236 26 G HA3 0.071 4.031 3.960 0.001 0.000 0.236 26 G C 0.838 175.728 174.900 -0.018 0.000 0.991 26 G CA 0.235 45.325 45.100 -0.017 0.000 0.629 26 G HN 1.813 nan 8.290 nan 0.000 0.517 27 G N -0.450 108.338 108.800 -0.020 0.000 2.575 27 G HA2 0.364 4.325 3.960 0.001 0.000 0.267 27 G HA3 0.364 4.325 3.960 0.001 0.000 0.267 27 G C 1.333 176.223 174.900 -0.016 0.000 1.264 27 G CA 1.789 46.881 45.100 -0.013 0.000 0.935 27 G HN 2.785 nan 8.290 nan 0.000 0.568 28 G N -1.372 107.427 108.800 -0.000 0.000 2.496 28 G HA2 0.122 4.082 3.960 0.001 0.000 0.243 28 G HA3 0.122 4.082 3.960 0.001 0.000 0.243 28 G C -0.063 174.847 174.900 0.017 0.000 1.176 28 G CA 1.146 46.251 45.100 0.007 0.000 0.940 28 G HN 1.505 nan 8.290 nan 0.000 0.573 29 K N 0.568 120.983 120.400 0.025 0.000 2.395 29 K HA 0.596 4.916 4.320 0.001 0.000 0.247 29 K C -0.269 176.364 176.600 0.054 0.000 0.973 29 K CA -0.365 55.950 56.287 0.047 0.000 0.828 29 K CB 2.005 34.537 32.500 0.054 0.000 1.272 29 K HN 0.978 nan 8.250 nan 0.000 0.439 30 N N -1.825 116.935 118.700 0.100 0.000 2.380 30 N HA 0.456 5.196 4.740 0.001 0.000 0.290 30 N C -1.356 174.255 175.510 0.168 0.000 1.236 30 N CA -0.886 52.255 53.050 0.153 0.000 0.780 30 N CB 1.444 40.099 38.487 0.280 0.000 1.438 30 N HN 0.108 nan 8.380 nan 0.000 0.491 31 V N 0.011 120.036 119.914 0.185 0.000 2.481 31 V HA 0.793 4.913 4.120 0.001 0.000 0.286 31 V C 0.803 176.926 176.094 0.049 0.000 1.042 31 V CA 0.036 62.412 62.300 0.126 0.000 0.928 31 V CB 0.588 32.496 31.823 0.141 0.000 0.986 31 V HN 0.953 nan 8.190 nan 0.000 0.462 32 G N 1.785 110.576 108.800 -0.016 0.000 3.086 32 G HA2 0.524 4.485 3.960 0.001 0.000 0.282 32 G HA3 0.524 4.485 3.960 0.001 0.000 0.282 32 G C -0.951 173.870 174.900 -0.132 0.000 1.343 32 G CA -0.797 44.204 45.100 -0.166 0.000 0.895 32 G HN 0.560 nan 8.290 nan 0.000 0.557 33 Y N -1.304 118.794 120.300 -0.337 0.000 3.168 33 Y HA -0.181 4.370 4.550 0.001 0.000 0.207 33 Y C 0.579 176.309 175.900 -0.284 0.000 1.280 33 Y CA 0.209 58.127 58.100 -0.305 0.000 1.235 33 Y CB -1.652 36.666 38.460 -0.237 0.000 1.370 33 Y HN 0.296 nan 8.280 nan 0.000 0.537 34 I N 1.433 121.819 120.570 -0.305 0.000 2.325 34 I HA 0.235 4.406 4.170 0.001 0.000 0.291 34 I C 0.165 176.133 176.117 -0.248 0.000 1.019 34 I CA -0.178 60.897 61.300 -0.375 0.000 1.302 34 I CB 0.968 38.473 38.000 -0.826 0.000 1.401 34 I HN 0.152 nan 8.210 nan 0.000 0.485 35 D N 4.332 124.655 120.400 -0.128 0.000 2.350 35 D HA 0.537 5.178 4.640 0.001 0.000 0.238 35 D C -0.175 176.139 176.300 0.024 0.000 0.989 35 D CA -0.498 53.483 54.000 -0.031 0.000 0.921 35 D CB 1.501 42.293 40.800 -0.014 0.000 1.297 35 D HN 0.609 nan 8.370 nan 0.000 0.490 36 A N 0.596 123.458 122.820 0.071 0.000 2.584 36 A HA 0.415 4.735 4.320 0.001 0.000 0.239 36 A C 1.492 179.130 177.584 0.090 0.000 1.043 36 A CA 0.926 53.024 52.037 0.101 0.000 0.756 36 A CB -0.777 18.277 19.000 0.089 0.000 0.963 36 A HN 0.997 nan 8.150 nan 0.000 0.511 37 G N 2.179 111.053 108.800 0.125 0.000 2.234 37 G HA2 -0.201 3.759 3.960 0.001 0.000 0.235 37 G HA3 -0.201 3.759 3.960 0.001 0.000 0.235 37 G C 0.054 175.072 174.900 0.197 0.000 0.997 37 G CA 0.330 45.520 45.100 0.149 0.000 0.623 37 G HN 0.834 nan 8.290 nan 0.000 0.514 38 D N 0.776 121.237 120.400 0.102 0.000 2.368 38 D HA 0.545 5.186 4.640 0.001 0.000 0.240 38 D C 0.902 177.294 176.300 0.155 0.000 1.169 38 D CA 0.916 54.915 54.000 -0.002 0.000 0.906 38 D CB 0.328 41.065 40.800 -0.105 0.000 1.187 38 D HN 0.657 nan 8.370 nan 0.000 0.435 39 W N -0.253 121.034 121.300 -0.022 0.000 3.066 39 W HA 0.582 5.243 4.660 0.001 0.000 0.330 39 W C -2.193 174.291 176.519 -0.058 0.000 1.253 39 W CA -0.898 56.450 57.345 0.006 0.000 1.187 39 W CB 0.425 29.897 29.460 0.020 0.000 1.434 39 W HN 0.105 nan 8.180 nan 0.000 0.572 40 L N 2.618 124.072 121.223 0.384 0.000 2.410 40 L HA 0.466 4.807 4.340 0.001 0.000 0.270 40 L C -0.107 176.862 176.870 0.165 0.000 0.983 40 L CA -0.601 54.308 54.840 0.116 0.000 0.822 40 L CB 2.014 44.159 42.059 0.143 0.000 1.285 40 L HN 0.457 nan 8.230 nan 0.000 0.409 41 S N 1.238 116.942 115.700 0.007 0.000 2.482 41 S HA 0.559 5.030 4.470 0.001 0.000 0.303 41 S C -0.634 173.757 174.600 -0.348 0.000 1.091 41 S CA -0.310 57.884 58.200 -0.010 0.000 1.057 41 S CB 0.682 63.991 63.200 0.181 0.000 1.031 41 S HN 0.473 nan 8.310 nan 0.000 0.485 42 Y N 3.006 123.479 120.300 0.287 0.000 2.751 42 Y HA 0.392 4.943 4.550 0.001 0.000 0.289 42 Y C 1.671 177.681 175.900 0.183 0.000 1.110 42 Y CA -0.219 58.035 58.100 0.256 0.000 1.251 42 Y CB -0.098 38.548 38.460 0.310 0.000 1.178 42 Y HN 0.813 nan 8.280 nan 0.000 0.540 43 A N 0.164 123.092 122.820 0.179 0.000 2.015 43 A HA -0.078 4.242 4.320 0.001 0.000 0.219 43 A C 2.433 180.076 177.584 0.098 0.000 1.163 43 A CA 1.671 53.773 52.037 0.109 0.000 0.646 43 A CB -0.902 18.133 19.000 0.059 0.000 0.806 43 A HN 0.579 nan 8.150 nan 0.000 0.448 44 G N -0.579 108.290 108.800 0.114 0.000 2.509 44 G HA2 0.078 4.039 3.960 0.001 0.000 0.218 44 G HA3 0.078 4.039 3.960 0.001 0.000 0.218 44 G C 0.830 175.791 174.900 0.102 0.000 1.124 44 G CA 1.393 46.550 45.100 0.094 0.000 0.776 44 G HN 0.772 nan 8.290 nan 0.000 0.547 45 T N -0.218 114.422 114.554 0.142 0.000 3.327 45 T HA 0.548 4.898 4.350 0.001 0.000 0.373 45 T C -3.003 171.776 174.700 0.133 0.000 1.589 45 T CA -1.927 60.253 62.100 0.133 0.000 1.497 45 T CB 2.073 71.039 68.868 0.162 0.000 1.032 45 T HN -0.136 nan 8.240 nan 0.000 0.640 46 P HA 0.314 nan 4.420 nan 0.000 0.268 46 P C -0.514 176.825 177.300 0.066 0.000 1.205 46 P CA -0.419 62.708 63.100 0.045 0.000 0.771 46 P CB 0.738 32.443 31.700 0.007 0.000 0.858 47 V N 3.426 123.380 119.914 0.068 0.000 2.495 47 V HA 0.280 4.401 4.120 0.001 0.000 0.298 47 V C 0.350 176.493 176.094 0.083 0.000 1.031 47 V CA -0.779 61.593 62.300 0.120 0.000 0.871 47 V CB 1.632 33.632 31.823 0.294 0.000 0.988 47 V HN 0.584 nan 8.190 nan 0.000 0.432 48 N N 4.638 123.377 118.700 0.066 0.000 2.444 48 N HA 0.238 4.979 4.740 0.001 0.000 0.271 48 N C -1.146 174.384 175.510 0.033 0.000 1.069 48 N CA -0.469 52.613 53.050 0.054 0.000 0.965 48 N CB 1.025 39.536 38.487 0.041 0.000 1.092 48 N HN 0.414 nan 8.380 nan 0.000 0.476 49 I N 6.518 127.104 120.570 0.027 0.000 2.312 49 I HA 0.250 4.421 4.170 0.001 0.000 0.290 49 I C -1.283 174.855 176.117 0.036 0.000 1.008 49 I CA -2.452 58.801 61.300 -0.078 0.000 1.226 49 I CB 1.168 39.028 38.000 -0.235 0.000 1.371 49 I HN 0.450 nan 8.210 nan 0.000 0.468 50 P HA -0.032 nan 4.420 nan 0.000 0.222 50 P C 0.024 177.396 177.300 0.120 0.000 1.153 50 P CA 0.776 63.936 63.100 0.100 0.000 0.798 50 P CB 0.553 32.317 31.700 0.107 0.000 0.796 51 S N -2.451 113.357 115.700 0.179 0.000 2.537 51 S HA 0.436 4.907 4.470 0.001 0.000 0.271 51 S C -0.568 174.165 174.600 0.222 0.000 1.148 51 S CA -0.714 57.584 58.200 0.163 0.000 0.868 51 S CB 1.202 64.482 63.200 0.132 0.000 1.115 51 S HN -0.129 nan 8.310 nan 0.000 0.461 52 S N 1.093 116.890 115.700 0.161 0.000 2.549 52 S HA 0.774 5.245 4.470 0.001 0.000 0.279 52 S C 0.736 175.433 174.600 0.162 0.000 1.321 52 S CA 0.498 58.802 58.200 0.173 0.000 1.054 52 S CB 0.451 63.721 63.200 0.117 0.000 0.899 52 S HN 1.577 nan 8.310 nan 0.000 0.497 53 G N 1.420 110.341 108.800 0.202 0.000 2.356 53 G HA2 0.212 4.173 3.960 0.001 0.000 0.266 53 G HA3 0.212 4.173 3.960 0.001 0.000 0.266 53 G C -0.904 174.037 174.900 0.068 0.000 1.312 53 G CA -0.705 44.447 45.100 0.086 0.000 0.922 53 G HN 0.665 nan 8.290 nan 0.000 0.480 54 S N -0.532 115.100 115.700 -0.112 0.000 2.523 54 S HA 0.701 5.172 4.470 0.001 0.000 0.275 54 S C -1.102 173.236 174.600 -0.437 0.000 1.281 54 S CA -0.235 57.884 58.200 -0.135 0.000 1.050 54 S CB -0.005 63.127 63.200 -0.114 0.000 0.937 54 S HN 0.469 nan 8.310 nan 0.000 0.492 55 Y N 2.830 123.076 120.300 -0.090 0.000 2.462 55 Y HA 0.529 5.079 4.550 0.001 0.000 0.346 55 Y C -0.289 175.522 175.900 -0.149 0.000 0.976 55 Y CA -0.967 57.057 58.100 -0.125 0.000 1.044 55 Y CB 1.481 39.858 38.460 -0.139 0.000 1.230 55 Y HN 0.547 nan 8.280 nan 0.000 0.455 56 L N 4.973 126.170 121.223 -0.044 0.000 2.264 56 L HA 0.550 4.891 4.340 0.001 0.000 0.289 56 L C -1.288 175.505 176.870 -0.128 0.000 1.044 56 L CA -0.307 54.486 54.840 -0.079 0.000 0.807 56 L CB 0.143 42.162 42.059 -0.066 0.000 1.192 56 L HN 0.376 nan 8.230 nan 0.000 0.425 57 I N 4.439 124.891 120.570 -0.196 0.000 2.354 57 I HA 0.411 4.582 4.170 0.001 0.000 0.292 57 I C 0.035 175.949 176.117 -0.338 0.000 0.989 57 I CA -0.407 60.657 61.300 -0.393 0.000 1.188 57 I CB 1.191 38.798 38.000 -0.655 0.000 1.342 57 I HN 0.653 nan 8.210 nan 0.000 0.457 58 E N 5.493 125.435 120.200 -0.429 0.000 2.191 58 E HA 0.570 4.921 4.350 0.001 0.000 0.274 58 E C -1.655 174.610 176.600 -0.558 0.000 0.948 58 E CA -0.582 55.653 56.400 -0.275 0.000 0.802 58 E CB 2.067 31.769 29.700 0.003 0.000 1.137 58 E HN 0.360 nan 8.360 nan 0.000 0.397 59 Y N 0.627 120.854 120.300 -0.123 0.000 2.373 59 Y HA 0.387 4.937 4.550 0.001 0.000 0.336 59 Y C -0.218 175.465 175.900 -0.362 0.000 0.979 59 Y CA -1.126 56.849 58.100 -0.207 0.000 1.080 59 Y CB 1.513 39.873 38.460 -0.167 0.000 1.190 59 Y HN 0.301 nan 8.280 nan 0.000 0.446 60 R N 3.080 123.256 120.500 -0.541 0.000 2.198 60 R HA 0.666 5.006 4.340 0.001 0.000 0.339 60 R C -1.471 174.829 176.300 0.000 0.000 1.020 60 R CA -0.626 55.083 56.100 -0.651 0.000 0.864 60 R CB 0.092 29.297 30.300 -1.824 0.000 1.105 60 R HN 0.596 nan 8.270 nan 0.000 0.463 61 V N 0.693 120.745 119.914 0.230 0.000 3.040 61 V HA 1.024 5.144 4.120 0.001 0.000 0.312 61 V C -0.837 175.283 176.094 0.044 0.000 1.115 61 V CA -0.927 61.545 62.300 0.287 0.000 0.998 61 V CB 1.980 33.858 31.823 0.092 0.000 1.042 61 V HN 0.767 nan 8.190 nan 0.000 0.433 62 A N 1.559 124.208 122.820 -0.285 0.000 2.475 62 A HA 0.952 5.273 4.320 0.001 0.000 0.301 62 A C -0.518 176.932 177.584 -0.223 0.000 1.059 62 A CA -0.170 51.519 52.037 -0.579 0.000 0.710 62 A CB 1.968 20.120 19.000 -1.414 0.000 1.288 62 A HN 1.915 nan 8.150 nan 0.000 0.408 63 S N 0.362 115.891 115.700 -0.285 0.000 2.626 63 S HA 0.258 4.729 4.470 0.001 0.000 0.275 63 S C 0.373 174.622 174.600 -0.584 0.000 1.175 63 S CA -0.192 57.824 58.200 -0.306 0.000 0.982 63 S CB 1.494 64.628 63.200 -0.110 0.000 1.093 63 S HN 0.854 nan 8.310 nan 0.000 0.472 64 Q N 3.221 122.330 119.800 -1.152 0.000 2.050 64 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 64 Q C 0.623 176.298 176.000 -0.542 0.000 0.980 64 Q CA 1.790 56.986 55.803 -1.012 0.000 0.840 64 Q CB -0.013 27.813 28.738 -1.520 0.000 0.898 64 Q HN 0.746 nan 8.270 nan 0.000 0.424 65 N N -1.118 117.321 118.700 -0.435 0.000 2.159 65 N HA 0.174 4.914 4.740 0.001 0.000 0.217 65 N C 0.175 175.595 175.510 -0.151 0.000 1.223 65 N CA 0.798 53.708 53.050 -0.232 0.000 0.896 65 N CB 1.623 40.012 38.487 -0.163 0.000 1.064 65 N HN 0.333 nan 8.380 nan 0.000 0.518 66 G N 0.447 109.158 108.800 -0.148 0.000 2.693 66 G HA2 -0.006 3.955 3.960 0.001 0.000 0.226 66 G HA3 -0.006 3.955 3.960 0.001 0.000 0.226 66 G C 0.605 175.483 174.900 -0.035 0.000 1.354 66 G CA 0.012 45.057 45.100 -0.091 0.000 0.873 66 G HN 0.784 nan 8.290 nan 0.000 0.562 67 G N -2.079 106.699 108.800 -0.037 0.000 2.195 67 G HA2 0.274 4.235 3.960 0.001 0.000 0.246 67 G HA3 0.274 4.235 3.960 0.001 0.000 0.246 67 G C 1.610 176.518 174.900 0.012 0.000 0.984 67 G CA 1.143 46.236 45.100 -0.010 0.000 0.633 67 G HN 2.487 nan 8.290 nan 0.000 0.525 68 G N -0.213 108.596 108.800 0.014 0.000 2.537 68 G HA2 0.745 4.706 3.960 0.001 0.000 0.273 68 G HA3 0.745 4.706 3.960 0.001 0.000 0.273 68 G C 0.165 174.938 174.900 -0.213 0.000 1.189 68 G CA 0.956 46.071 45.100 0.026 0.000 0.881 68 G HN 1.785 nan 8.290 nan 0.000 0.535 69 S N -1.055 114.516 115.700 -0.215 0.000 2.547 69 S HA 0.665 5.135 4.470 0.001 0.000 0.270 69 S C -1.094 173.368 174.600 -0.229 0.000 1.150 69 S CA -0.814 57.208 58.200 -0.297 0.000 0.850 69 S CB 1.535 64.651 63.200 -0.141 0.000 1.118 69 S HN 1.567 nan 8.310 nan 0.000 0.461 70 L N -1.563 119.471 121.223 -0.316 0.000 2.359 70 L HA 0.989 5.330 4.340 0.001 0.000 0.256 70 L C -0.760 176.075 176.870 -0.058 0.000 1.026 70 L CA -0.571 54.193 54.840 -0.127 0.000 0.828 70 L CB 1.539 43.462 42.059 -0.228 0.000 1.406 70 L HN 0.655 nan 8.230 nan 0.000 0.413 71 T N 1.883 116.492 114.554 0.093 0.000 2.792 71 T HA 0.536 4.887 4.350 0.001 0.000 0.280 71 T C -1.130 173.751 174.700 0.301 0.000 0.990 71 T CA 0.113 62.309 62.100 0.159 0.000 0.960 71 T CB 0.681 69.624 68.868 0.125 0.000 0.939 71 T HN 0.486 nan 8.240 nan 0.000 0.439 72 F N 4.910 124.991 119.950 0.219 0.000 2.410 72 F HA 0.526 5.054 4.527 0.001 0.000 0.349 72 F C 0.382 176.357 175.800 0.292 0.000 1.117 72 F CA -1.062 57.136 58.000 0.329 0.000 1.104 72 F CB 0.446 39.714 39.000 0.446 0.000 1.122 72 F HN 0.698 nan 8.300 nan 0.000 0.483 73 E N 2.678 122.798 120.200 -0.133 0.000 2.454 73 E HA 0.355 4.705 4.350 0.001 0.000 0.279 73 E C -1.605 174.887 176.600 -0.180 0.000 1.029 73 E CA -1.178 55.034 56.400 -0.312 0.000 0.831 73 E CB 1.208 30.821 29.700 -0.145 0.000 1.405 73 E HN 0.363 nan 8.360 nan 0.000 0.463 74 E N 0.470 120.527 120.200 -0.239 0.000 2.354 74 E HA 0.403 4.753 4.350 0.001 0.000 0.269 74 E C -0.707 175.860 176.600 -0.055 0.000 1.036 74 E CA 0.070 56.447 56.400 -0.038 0.000 0.876 74 E CB 1.111 30.766 29.700 -0.075 0.000 1.009 74 E HN 0.599 nan 8.360 nan 0.000 0.416 75 A N 2.921 125.731 122.820 -0.017 0.000 2.567 75 A HA 0.393 4.713 4.320 0.001 0.000 0.240 75 A C 1.325 178.832 177.584 -0.128 0.000 1.053 75 A CA 0.910 52.916 52.037 -0.052 0.000 0.755 75 A CB -0.694 18.297 19.000 -0.015 0.000 0.978 75 A HN 1.025 nan 8.150 nan 0.000 0.507 76 G N 0.985 109.656 108.800 -0.215 0.000 2.258 76 G HA2 0.174 4.134 3.960 0.001 0.000 0.233 76 G HA3 0.174 4.134 3.960 0.001 0.000 0.233 76 G C 1.597 176.378 174.900 -0.198 0.000 1.006 76 G CA 0.907 45.872 45.100 -0.225 0.000 0.620 76 G HN 2.828 nan 8.290 nan 0.000 0.511 77 G N -1.154 107.546 108.800 -0.166 0.000 2.179 77 G HA2 0.414 4.375 3.960 0.001 0.000 0.220 77 G HA3 0.414 4.375 3.960 0.001 0.000 0.220 77 G C 0.400 175.226 174.900 -0.122 0.000 0.990 77 G CA 1.051 46.069 45.100 -0.138 0.000 0.646 77 G HN 2.472 nan 8.290 nan 0.000 0.517 78 A N 0.408 123.152 122.820 -0.127 0.000 2.488 78 A HA 0.838 5.159 4.320 0.001 0.000 0.295 78 A C -2.510 175.005 177.584 -0.116 0.000 1.045 78 A CA -0.775 51.194 52.037 -0.114 0.000 0.703 78 A CB 1.985 20.936 19.000 -0.082 0.000 1.271 78 A HN 0.306 nan 8.150 nan 0.000 0.400 79 P HA 0.437 nan 4.420 nan 0.000 0.274 79 P C -0.412 176.695 177.300 -0.323 0.000 1.246 79 P CA -0.228 62.787 63.100 -0.141 0.000 0.795 79 P CB 0.907 32.580 31.700 -0.046 0.000 1.006 80 V N 2.697 122.474 119.914 -0.229 0.000 2.509 80 V HA 0.085 4.206 4.120 0.001 0.000 0.284 80 V C 1.488 177.473 176.094 -0.182 0.000 1.047 80 V CA -0.150 62.005 62.300 -0.242 0.000 0.952 80 V CB 0.530 32.313 31.823 -0.067 0.000 0.988 80 V HN 0.629 nan 8.190 nan 0.000 0.469 81 H N 2.875 122.001 119.070 0.093 0.000 2.439 81 H HA 0.408 4.964 4.556 0.001 0.000 0.299 81 H C 0.880 176.327 175.328 0.197 0.000 1.033 81 H CA 0.998 57.131 56.048 0.143 0.000 1.348 81 H CB 0.921 30.772 29.762 0.149 0.000 1.449 81 H HN 0.749 nan 8.280 nan 0.000 0.544 82 G N -0.031 109.004 108.800 0.392 0.000 2.451 82 G HA2 0.399 4.360 3.960 0.001 0.000 0.292 82 G HA3 0.399 4.360 3.960 0.001 0.000 0.292 82 G C -1.084 174.056 174.900 0.400 0.000 1.427 82 G CA -0.235 45.101 45.100 0.393 0.000 0.792 82 G HN 0.294 nan 8.290 nan 0.000 0.498 83 T N -2.029 112.695 114.554 0.283 0.000 2.906 83 T HA 0.822 5.173 4.350 0.001 0.000 0.295 83 T C -0.756 173.860 174.700 -0.140 0.000 1.075 83 T CA -0.789 61.350 62.100 0.065 0.000 1.005 83 T CB 2.146 71.035 68.868 0.035 0.000 1.136 83 T HN 1.256 nan 8.240 nan 0.000 0.498 84 I N 0.671 121.047 120.570 -0.324 0.000 2.722 84 I HA 0.638 4.808 4.170 0.001 0.000 0.292 84 I C -0.866 175.022 176.117 -0.382 0.000 1.267 84 I CA -1.118 59.919 61.300 -0.439 0.000 1.036 84 I CB 1.831 39.356 38.000 -0.792 0.000 1.281 84 I HN 1.116 nan 8.210 nan 0.000 0.423 85 A N 7.504 130.153 122.820 -0.285 0.000 2.354 85 A HA 0.685 5.006 4.320 0.001 0.000 0.269 85 A C -0.691 176.701 177.584 -0.320 0.000 1.109 85 A CA -0.228 51.651 52.037 -0.262 0.000 0.800 85 A CB 0.286 19.187 19.000 -0.164 0.000 1.045 85 A HN 0.597 nan 8.150 nan 0.000 0.489 86 I N 4.455 124.808 120.570 -0.361 0.000 2.355 86 I HA 0.309 4.479 4.170 0.001 0.000 0.288 86 I C -1.929 174.054 176.117 -0.223 0.000 0.999 86 I CA -1.911 59.165 61.300 -0.373 0.000 1.163 86 I CB 1.862 39.483 38.000 -0.632 0.000 1.316 86 I HN 0.526 nan 8.210 nan 0.000 0.454 87 P HA 0.222 nan 4.420 nan 0.000 0.276 87 P C -0.534 176.689 177.300 -0.129 0.000 1.244 87 P CA -0.464 62.559 63.100 -0.129 0.000 0.801 87 P CB 0.942 32.577 31.700 -0.108 0.000 1.006 88 A N 1.357 124.102 122.820 -0.124 0.000 2.511 88 A HA 0.305 4.625 4.320 0.001 0.000 0.242 88 A C 1.303 178.796 177.584 -0.152 0.000 1.069 88 A CA 0.549 52.495 52.037 -0.152 0.000 0.763 88 A CB -0.616 18.298 19.000 -0.144 0.000 1.001 88 A HN 0.678 nan 8.150 nan 0.000 0.498 89 T N -1.077 113.362 114.554 -0.192 0.000 3.010 89 T HA 0.453 4.804 4.350 0.001 0.000 0.257 89 T C 1.279 175.864 174.700 -0.191 0.000 1.020 89 T CA 1.000 62.994 62.100 -0.177 0.000 0.938 89 T CB 0.225 68.971 68.868 -0.203 0.000 1.049 89 T HN 2.382 nan 8.240 nan 0.000 0.522 90 G N 0.162 108.820 108.800 -0.237 0.000 2.195 90 G HA2 0.165 4.126 3.960 0.001 0.000 0.246 90 G HA3 0.165 4.126 3.960 0.001 0.000 0.246 90 G C 0.387 175.121 174.900 -0.277 0.000 0.984 90 G CA -0.341 44.624 45.100 -0.226 0.000 0.633 90 G HN 1.422 nan 8.290 nan 0.000 0.525 91 G N -2.402 106.190 108.800 -0.347 0.000 2.673 91 G HA2 0.456 4.416 3.960 0.001 0.000 0.292 91 G HA3 0.456 4.416 3.960 0.001 0.000 0.292 91 G C 0.191 174.845 174.900 -0.411 0.000 1.450 91 G CA -0.013 44.869 45.100 -0.365 0.000 0.837 91 G HN 0.260 nan 8.290 nan 0.000 0.505 92 W N -0.467 120.701 121.300 -0.221 0.000 2.465 92 W HA 0.079 4.739 4.660 0.001 0.000 0.268 92 W C 1.681 177.963 176.519 -0.395 0.000 1.242 92 W CA 0.337 57.513 57.345 -0.281 0.000 1.248 92 W CB 0.511 29.858 29.460 -0.189 0.000 1.118 92 W HN 0.281 nan 8.180 nan 0.000 0.587 93 Q N -0.261 119.475 119.800 -0.106 0.000 2.129 93 Q HA 0.162 4.502 4.340 0.001 0.000 0.274 93 Q C -0.481 175.387 176.000 -0.220 0.000 0.854 93 Q CA 0.319 56.062 55.803 -0.101 0.000 1.123 93 Q CB 0.853 29.738 28.738 0.245 0.000 1.226 93 Q HN -0.108 nan 8.270 nan 0.000 0.454 94 T N 0.857 115.152 114.554 -0.431 0.000 2.770 94 T HA 0.386 4.737 4.350 0.001 0.000 0.297 94 T C -0.641 173.822 174.700 -0.396 0.000 0.997 94 T CA -0.324 61.624 62.100 -0.254 0.000 0.949 94 T CB 0.364 69.127 68.868 -0.174 0.000 0.941 94 T HN 0.112 nan 8.240 nan 0.000 0.457 95 W N 1.695 122.996 121.300 0.002 0.000 2.512 95 W HA 0.653 5.313 4.660 0.000 0.000 0.335 95 W C 0.654 177.155 176.519 -0.029 0.000 1.088 95 W CA -0.472 56.864 57.345 -0.015 0.000 1.236 95 W CB 1.648 31.103 29.460 -0.010 0.000 1.307 95 W HN 0.434 nan 8.180 nan 0.000 0.567 96 T N 0.597 115.258 114.554 0.178 0.000 2.843 96 T HA 0.546 4.896 4.350 0.001 0.000 0.302 96 T C -1.079 173.646 174.700 0.042 0.000 1.232 96 T CA -0.527 61.624 62.100 0.085 0.000 1.009 96 T CB 1.228 70.108 68.868 0.019 0.000 1.254 96 T HN 0.207 nan 8.240 nan 0.000 0.504 97 T N 3.253 117.818 114.554 0.017 0.000 2.779 97 T HA 0.651 5.002 4.350 0.001 0.000 0.280 97 T C -0.028 174.674 174.700 0.003 0.000 0.987 97 T CA -0.531 61.557 62.100 -0.021 0.000 0.966 97 T CB 0.130 69.015 68.868 0.028 0.000 0.933 97 T HN 0.622 nan 8.240 nan 0.000 0.442 98 I N 1.155 121.729 120.570 0.007 0.000 2.910 98 I HA 0.840 5.011 4.170 0.001 0.000 0.310 98 I C -0.774 175.396 176.117 0.089 0.000 1.043 98 I CA -1.267 60.047 61.300 0.022 0.000 1.053 98 I CB 2.077 40.055 38.000 -0.036 0.000 1.242 98 I HN 0.668 nan 8.210 nan 0.000 0.452 99 Q N 2.307 122.162 119.800 0.092 0.000 2.522 99 Q HA 0.547 4.888 4.340 0.001 0.000 0.285 99 Q C -1.821 174.306 176.000 0.211 0.000 0.982 99 Q CA -0.880 55.014 55.803 0.151 0.000 0.805 99 Q CB 2.276 31.058 28.738 0.074 0.000 1.457 99 Q HN 0.936 nan 8.270 nan 0.000 0.394 100 H N -1.111 117.993 119.070 0.056 0.000 2.960 100 H HA 0.652 5.209 4.556 0.001 0.000 0.323 100 H C -1.351 173.995 175.328 0.031 0.000 1.326 100 H CA -0.220 55.855 56.048 0.046 0.000 1.124 100 H CB 1.379 31.181 29.762 0.068 0.000 1.853 100 H HN 0.899 nan 8.280 nan 0.000 0.536 101 T N -0.610 113.918 114.554 -0.044 0.000 2.895 101 T HA 0.657 5.007 4.350 0.001 0.000 0.283 101 T C 0.137 174.730 174.700 -0.178 0.000 1.014 101 T CA -0.203 61.822 62.100 -0.126 0.000 1.037 101 T CB 1.197 70.041 68.868 -0.040 0.000 1.006 101 T HN 0.971 nan 8.240 nan 0.000 0.468 102 V N -0.083 119.763 119.914 -0.113 0.000 3.114 102 V HA 0.647 4.767 4.120 0.001 0.000 0.308 102 V C -0.684 175.454 176.094 0.073 0.000 1.168 102 V CA -1.278 61.018 62.300 -0.007 0.000 1.015 102 V CB 1.998 33.847 31.823 0.042 0.000 1.050 102 V HN 1.096 nan 8.190 nan 0.000 0.433 103 N N 1.890 120.654 118.700 0.106 0.000 2.455 103 N HA 0.570 5.311 4.740 0.001 0.000 0.280 103 N C -1.377 174.213 175.510 0.134 0.000 1.055 103 N CA -0.430 52.700 53.050 0.132 0.000 0.961 103 N CB 1.241 39.796 38.487 0.114 0.000 1.121 103 N HN 0.756 nan 8.380 nan 0.000 0.476 104 L N 1.785 123.099 121.223 0.151 0.000 2.381 104 L HA 0.328 4.669 4.340 0.001 0.000 0.268 104 L C 0.406 177.348 176.870 0.120 0.000 0.997 104 L CA -0.946 53.901 54.840 0.013 0.000 0.818 104 L CB 2.023 43.877 42.059 -0.342 0.000 1.310 104 L HN 0.568 nan 8.230 nan 0.000 0.416 105 S N 1.318 117.135 115.700 0.195 0.000 2.601 105 S HA 0.650 5.121 4.470 0.001 0.000 0.271 105 S C 0.179 174.918 174.600 0.231 0.000 1.305 105 S CA -0.731 57.587 58.200 0.198 0.000 1.022 105 S CB 1.571 64.868 63.200 0.161 0.000 0.940 105 S HN 0.704 nan 8.310 nan 0.000 0.525 106 A N 1.959 124.868 122.820 0.148 0.000 2.498 106 A HA 0.655 4.976 4.320 0.001 0.000 0.239 106 A C 1.100 178.745 177.584 0.102 0.000 1.068 106 A CA 0.371 52.480 52.037 0.120 0.000 0.766 106 A CB -0.942 18.112 19.000 0.090 0.000 1.003 106 A HN 2.331 nan 8.150 nan 0.000 0.497 107 G N -0.351 108.506 108.800 0.095 0.000 2.316 107 G HA2 0.307 4.268 3.960 0.001 0.000 0.349 107 G HA3 0.307 4.268 3.960 0.001 0.000 0.349 107 G C -0.125 174.812 174.900 0.061 0.000 1.274 107 G CA -0.046 45.077 45.100 0.038 0.000 1.018 107 G HN 1.633 nan 8.290 nan 0.000 0.486 108 S N -0.009 115.669 115.700 -0.036 0.000 2.513 108 S HA 0.631 5.101 4.470 0.001 0.000 0.276 108 S C -0.101 174.387 174.600 -0.185 0.000 1.254 108 S CA -0.388 57.784 58.200 -0.047 0.000 1.053 108 S CB 0.035 63.202 63.200 -0.056 0.000 0.958 108 S HN 0.593 nan 8.310 nan 0.000 0.491 109 H N 3.228 122.131 119.070 -0.279 0.000 2.569 109 H HA 0.348 4.904 4.556 0.001 0.000 0.357 109 H C -0.663 174.338 175.328 -0.546 0.000 1.153 109 H CA -0.681 55.045 56.048 -0.536 0.000 1.193 109 H CB 1.630 30.750 29.762 -1.070 0.000 1.602 109 H HN 0.597 nan 8.280 nan 0.000 0.523 110 Q N 2.713 122.289 119.800 -0.372 0.000 2.381 110 Q HA 0.274 4.614 4.340 0.001 0.000 0.263 110 Q C -0.952 174.957 176.000 -0.151 0.000 1.030 110 Q CA -0.405 55.288 55.803 -0.183 0.000 0.772 110 Q CB 1.358 30.048 28.738 -0.081 0.000 1.232 110 Q HN 0.376 nan 8.270 nan 0.000 0.476 111 F N 0.328 120.403 119.950 0.208 0.000 2.370 111 F HA 0.725 5.252 4.527 0.001 0.000 0.324 111 F C 1.156 177.139 175.800 0.304 0.000 1.116 111 F CA -0.417 57.703 58.000 0.199 0.000 1.123 111 F CB 1.416 40.570 39.000 0.257 0.000 1.238 111 F HN 0.466 nan 8.300 nan 0.000 0.536 112 G N 1.289 110.369 108.800 0.468 0.000 2.690 112 G HA2 0.722 4.683 3.960 0.001 0.000 0.291 112 G HA3 0.722 4.683 3.960 0.001 0.000 0.291 112 G C -1.869 173.318 174.900 0.478 0.000 1.403 112 G CA -0.709 44.650 45.100 0.432 0.000 0.864 112 G HN 0.527 nan 8.290 nan 0.000 0.480 113 I N 0.376 121.251 120.570 0.509 0.000 2.498 113 I HA 0.420 4.590 4.170 0.001 0.000 0.290 113 I C -0.548 175.816 176.117 0.413 0.000 1.032 113 I CA -0.852 60.751 61.300 0.506 0.000 1.073 113 I CB 2.548 40.914 38.000 0.610 0.000 1.251 113 I HN 0.381 nan 8.210 nan 0.000 0.426 114 K N 5.116 125.719 120.400 0.338 0.000 2.292 114 K HA 0.753 5.074 4.320 0.001 0.000 0.257 114 K C -0.756 176.035 176.600 0.317 0.000 0.940 114 K CA -0.360 56.113 56.287 0.309 0.000 0.811 114 K CB 1.863 34.481 32.500 0.197 0.000 1.120 114 K HN 0.647 nan 8.250 nan 0.000 0.428 115 A N 4.055 127.080 122.820 0.341 0.000 2.354 115 A HA 0.224 4.545 4.320 0.001 0.000 0.281 115 A C 0.015 177.754 177.584 0.258 0.000 1.174 115 A CA -0.475 51.801 52.037 0.399 0.000 0.828 115 A CB 0.078 19.288 19.000 0.350 0.000 1.099 115 A HN 0.948 nan 8.150 nan 0.000 0.516 116 N N 1.230 120.058 118.700 0.214 0.000 2.395 116 N HA 0.151 4.891 4.740 0.001 0.000 0.175 116 N C 0.324 175.915 175.510 0.135 0.000 1.029 116 N CA 1.199 54.330 53.050 0.135 0.000 0.897 116 N CB 0.294 38.829 38.487 0.079 0.000 0.991 116 N HN 0.771 nan 8.380 nan 0.000 0.441 117 A N -0.110 122.826 122.820 0.193 0.000 2.520 117 A HA 0.693 5.014 4.320 0.001 0.000 0.298 117 A C 0.154 177.945 177.584 0.344 0.000 1.051 117 A CA -0.510 51.640 52.037 0.188 0.000 0.690 117 A CB 1.307 20.378 19.000 0.118 0.000 1.281 117 A HN 0.119 nan 8.150 nan 0.000 0.402 118 G N -0.344 108.604 108.800 0.247 0.000 2.543 118 G HA2 0.588 4.548 3.960 0.001 0.000 0.267 118 G HA3 0.588 4.548 3.960 0.001 0.000 0.267 118 G C 0.970 176.048 174.900 0.296 0.000 1.406 118 G CA -0.254 44.963 45.100 0.195 0.000 1.048 118 G HN 2.409 nan 8.290 nan 0.000 0.548 119 G N -1.941 106.957 108.800 0.162 0.000 2.130 119 G HA2 -0.122 3.838 3.960 0.001 0.000 0.216 119 G HA3 -0.122 3.838 3.960 0.001 0.000 0.216 119 G C 0.082 175.261 174.900 0.465 0.000 0.999 119 G CA 0.564 45.859 45.100 0.324 0.000 0.686 119 G HN 1.369 nan 8.290 nan 0.000 0.515 120 W N -0.616 120.815 121.300 0.219 0.000 3.062 120 W HA 0.780 5.441 4.660 0.001 0.000 0.336 120 W C -0.977 175.629 176.519 0.144 0.000 1.224 120 W CA -1.493 55.954 57.345 0.169 0.000 1.159 120 W CB 0.457 29.935 29.460 0.030 0.000 1.454 120 W HN -0.051 nan 8.180 nan 0.000 0.569 121 N N 1.072 119.944 118.700 0.287 0.000 2.362 121 N HA 0.687 5.427 4.740 0.001 0.000 0.299 121 N C -1.707 174.084 175.510 0.467 0.000 1.170 121 N CA -0.714 52.447 53.050 0.185 0.000 0.825 121 N CB 2.434 41.009 38.487 0.147 0.000 1.299 121 N HN 0.458 nan 8.380 nan 0.000 0.502 122 L N 1.738 123.235 121.223 0.456 0.000 2.406 122 L HA 0.465 4.806 4.340 0.001 0.000 0.272 122 L C 0.477 177.547 176.870 0.332 0.000 0.980 122 L CA -0.324 54.809 54.840 0.489 0.000 0.831 122 L CB 1.645 43.999 42.059 0.492 0.000 1.253 122 L HN 0.467 nan 8.230 nan 0.000 0.406 123 N N 4.366 123.130 118.700 0.106 0.000 2.333 123 N HA 0.168 4.909 4.740 0.001 0.000 0.183 123 N C -0.905 174.636 175.510 0.051 0.000 1.030 123 N CA 1.120 54.064 53.050 -0.175 0.000 0.867 123 N CB 0.459 38.482 38.487 -0.774 0.000 1.027 123 N HN 0.612 nan 8.380 nan 0.000 0.435 124 W N 0.047 121.372 121.300 0.041 0.000 2.989 124 W HA 0.414 5.074 4.660 0.001 0.000 0.344 124 W C -1.362 175.154 176.519 -0.004 0.000 1.233 124 W CA -1.047 56.299 57.345 0.000 0.000 1.187 124 W CB 0.096 29.519 29.460 -0.062 0.000 1.443 124 W HN -0.134 nan 8.180 nan 0.000 0.573 125 I N 0.246 121.030 120.570 0.356 0.000 2.785 125 I HA 0.858 5.029 4.170 0.001 0.000 0.302 125 I C -1.136 175.050 176.117 0.114 0.000 1.069 125 I CA -1.260 60.096 61.300 0.094 0.000 1.045 125 I CB 2.677 40.584 38.000 -0.154 0.000 1.236 125 I HN 0.584 nan 8.210 nan 0.000 0.429 126 R N 5.145 125.624 120.500 -0.035 0.000 2.574 126 R HA 0.689 5.029 4.340 0.001 0.000 0.288 126 R C -1.844 174.327 176.300 -0.215 0.000 1.004 126 R CA -0.578 55.469 56.100 -0.089 0.000 0.895 126 R CB 2.007 32.296 30.300 -0.019 0.000 1.191 126 R HN 0.798 nan 8.270 nan 0.000 0.444 127 I N 3.926 124.376 120.570 -0.199 0.000 2.354 127 I HA 0.362 4.533 4.170 0.001 0.000 0.292 127 I C -0.441 175.629 176.117 -0.078 0.000 0.989 127 I CA -0.795 60.388 61.300 -0.195 0.000 1.188 127 I CB 1.664 39.528 38.000 -0.228 0.000 1.342 127 I HN 0.501 nan 8.210 nan 0.000 0.457 128 N N 5.667 124.350 118.700 -0.027 0.000 2.238 128 N HA 0.308 5.048 4.740 0.001 0.000 0.302 128 N C -0.967 174.552 175.510 0.015 0.000 1.072 128 N CA -0.893 52.148 53.050 -0.015 0.000 0.792 128 N CB 2.846 41.297 38.487 -0.060 0.000 1.425 128 N HN 0.487 nan 8.380 nan 0.000 0.478 129 K N 0.172 120.524 120.400 -0.080 0.000 2.326 129 K HA 0.105 4.425 4.320 0.001 0.000 0.275 129 K C 1.291 177.640 176.600 -0.418 0.000 1.018 129 K CA 0.048 56.113 56.287 -0.370 0.000 0.962 129 K CB 0.737 32.982 32.500 -0.424 0.000 0.953 129 K HN 0.689 nan 8.250 nan 0.000 0.475 130 T N -0.001 114.259 114.554 -0.489 0.000 2.988 130 T HA 0.117 4.467 4.350 0.001 0.000 0.240 130 T C 0.169 174.734 174.700 -0.225 0.000 1.014 130 T CA 0.118 62.048 62.100 -0.285 0.000 1.155 130 T CB -0.105 68.637 68.868 -0.209 0.000 0.872 130 T HN 0.733 nan 8.240 nan 0.000 0.440 131 H N 0.000 118.942 119.070 -0.213 0.000 2.539 131 H HA 0.000 4.556 4.556 0.001 0.000 0.296 131 H CA 0.000 55.960 56.048 -0.147 0.000 1.023 131 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496