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_A 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 5.750 125.650 119.914 -0.024 0.000 2.455 2 V HA 0.186 4.306 4.120 -0.000 0.000 0.273 2 V C 1.136 177.226 176.094 -0.006 0.000 1.045 2 V CA -0.252 62.030 62.300 -0.029 0.000 0.976 2 V CB 0.970 32.755 31.823 -0.063 0.000 0.993 2 V HN 0.737 nan 8.190 nan 0.000 0.475 3 I N 3.376 123.955 120.570 0.015 0.000 2.429 3 I HA 0.257 4.427 4.170 -0.000 0.000 0.247 3 I C 1.014 177.136 176.117 0.010 0.000 1.099 3 I CA 1.156 62.476 61.300 0.033 0.000 1.422 3 I CB -0.319 37.718 38.000 0.060 0.000 1.112 3 I HN 0.712 nan 8.210 nan 0.000 0.430 4 A N -0.180 122.631 122.820 -0.014 0.000 2.589 4 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 4 A C -0.646 176.896 177.584 -0.070 0.000 1.062 4 A CA -0.350 51.673 52.037 -0.022 0.000 0.686 4 A CB 1.016 20.034 19.000 0.029 0.000 1.282 4 A HN 0.053 nan 8.150 nan 0.000 0.404 5 T N 1.966 116.463 114.554 -0.095 0.000 2.797 5 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 5 T C -0.486 174.165 174.700 -0.080 0.000 0.991 5 T CA 0.017 62.033 62.100 -0.140 0.000 0.979 5 T CB 0.500 69.207 68.868 -0.269 0.000 0.943 5 T HN 0.430 nan 8.240 nan 0.000 0.444 6 I N 3.392 123.932 120.570 -0.050 0.000 2.410 6 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 6 I C 0.027 176.161 176.117 0.028 0.000 1.009 6 I CA -1.018 60.255 61.300 -0.044 0.000 1.111 6 I CB 1.686 39.582 38.000 -0.172 0.000 1.262 6 I HN 0.323 nan 8.210 nan 0.000 0.443 7 Q N 3.921 123.766 119.800 0.076 0.000 2.311 7 Q HA 0.171 4.511 4.340 -0.000 0.000 0.272 7 Q C 1.044 177.174 176.000 0.216 0.000 1.012 7 Q CA -0.002 55.898 55.803 0.162 0.000 0.891 7 Q CB 1.477 30.283 28.738 0.114 0.000 1.201 7 Q HN 0.861 nan 8.270 nan 0.000 0.391 8 A N 3.772 126.756 122.820 0.273 0.000 1.978 8 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 8 A C 1.581 179.452 177.584 0.479 0.000 1.170 8 A CA 1.706 53.986 52.037 0.406 0.000 0.636 8 A CB -0.205 19.014 19.000 0.365 0.000 0.810 8 A HN 0.786 nan 8.150 nan 0.000 0.448 9 E N 0.061 120.422 120.200 0.268 0.000 2.418 9 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 9 E C -0.371 176.155 176.600 -0.124 0.000 1.026 9 E CA 0.918 57.375 56.400 0.095 0.000 0.862 9 E CB -0.402 29.335 29.700 0.062 0.000 0.799 9 E HN 0.450 nan 8.360 nan 0.000 0.518 10 D N 1.911 122.366 120.400 0.092 0.000 2.434 10 D HA 0.053 4.693 4.640 -0.000 0.000 0.232 10 D C -0.167 176.249 176.300 0.194 0.000 1.166 10 D CA -0.070 53.977 54.000 0.078 0.000 0.830 10 D CB -0.632 40.252 40.800 0.139 0.000 0.960 10 D HN 0.473 nan 8.370 nan 0.000 0.497 11 H N -1.498 117.710 119.070 0.230 0.000 2.790 11 H HA 0.216 4.772 4.556 -0.000 0.000 0.358 11 H C 1.306 176.622 175.328 -0.019 0.000 1.103 11 H CA -0.330 55.657 56.048 -0.101 0.000 1.426 11 H CB 0.670 30.244 29.762 -0.314 0.000 1.424 11 H HN -0.184 nan 8.280 nan 0.000 0.599 12 S N 0.702 116.479 115.700 0.129 0.000 2.501 12 S HA 0.028 4.498 4.470 -0.000 0.000 0.220 12 S C 0.579 175.270 174.600 0.152 0.000 0.997 12 S CA 0.203 58.480 58.200 0.129 0.000 0.919 12 S CB 0.109 63.373 63.200 0.107 0.000 0.778 12 S HN 0.808 nan 8.310 nan 0.000 0.523 13 Q N 0.219 120.112 119.800 0.156 0.000 2.435 13 Q HA 0.489 4.829 4.340 -0.000 0.000 0.282 13 Q C -2.146 173.789 176.000 -0.108 0.000 1.020 13 Q CA -0.755 55.114 55.803 0.111 0.000 0.820 13 Q CB 1.726 30.613 28.738 0.249 0.000 1.436 13 Q HN 0.428 nan 8.270 nan 0.000 0.395 14 Q N -0.083 119.453 119.800 -0.441 0.000 2.590 14 Q HA 0.742 5.082 4.340 -0.000 0.000 0.295 14 Q C -1.810 173.498 176.000 -1.153 0.000 0.973 14 Q CA -0.747 54.540 55.803 -0.859 0.000 0.768 14 Q CB 2.127 30.298 28.738 -0.946 0.000 1.479 14 Q HN 0.321 nan 8.270 nan 0.000 0.419 15 S N -0.608 114.297 115.700 -1.325 0.000 2.619 15 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 15 S C 0.248 174.499 174.600 -0.582 0.000 1.150 15 S CA 0.316 57.914 58.200 -1.004 0.000 0.978 15 S CB 0.714 63.082 63.200 -1.387 0.000 1.041 15 S HN 1.858 nan 8.310 nan 0.000 0.485 16 G N 2.894 111.478 108.800 -0.361 0.000 2.176 16 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 16 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 16 G C 0.270 175.062 174.900 -0.179 0.000 0.979 16 G CA 0.746 45.710 45.100 -0.227 0.000 0.641 16 G HN 1.509 nan 8.290 nan 0.000 0.530 17 T N -3.079 111.356 114.554 -0.199 0.000 2.927 17 T HA 0.765 5.115 4.350 -0.000 0.000 0.286 17 T C -0.562 174.091 174.700 -0.078 0.000 1.040 17 T CA 0.223 62.248 62.100 -0.124 0.000 1.010 17 T CB 2.671 71.450 68.868 -0.148 0.000 1.177 17 T HN 0.819 nan 8.240 nan 0.000 0.546 18 Q N -0.063 119.739 119.800 0.003 0.000 2.377 18 Q HA 0.373 4.713 4.340 -0.000 0.000 0.279 18 Q C -1.441 174.612 176.000 0.088 0.000 1.049 18 Q CA -0.711 55.105 55.803 0.022 0.000 0.825 18 Q CB 2.300 31.012 28.738 -0.043 0.000 1.401 18 Q HN 0.779 nan 8.270 nan 0.000 0.404 19 Q N 1.648 121.500 119.800 0.086 0.000 2.260 19 Q HA 0.367 4.707 4.340 -0.000 0.000 0.238 19 Q C -0.832 175.220 176.000 0.086 0.000 0.948 19 Q CA -0.280 55.583 55.803 0.101 0.000 0.895 19 Q CB 1.550 30.343 28.738 0.091 0.000 1.218 19 Q HN 0.628 nan 8.270 nan 0.000 0.470 20 E N -0.394 119.864 120.200 0.095 0.000 2.430 20 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 20 E C -1.257 175.397 176.600 0.089 0.000 1.003 20 E CA -0.863 55.590 56.400 0.088 0.000 0.801 20 E CB 1.019 30.779 29.700 0.101 0.000 1.313 20 E HN 0.307 nan 8.360 nan 0.000 0.459 21 T N 1.482 116.083 114.554 0.078 0.000 2.916 21 T HA 0.165 4.515 4.350 -0.000 0.000 0.303 21 T C -0.123 174.642 174.700 0.108 0.000 1.025 21 T CA 0.329 62.474 62.100 0.075 0.000 1.142 21 T CB 0.918 69.823 68.868 0.061 0.000 0.947 21 T HN 0.450 nan 8.240 nan 0.000 0.544 22 T N 0.944 115.551 114.554 0.090 0.000 2.895 22 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 22 T C 1.206 175.960 174.700 0.090 0.000 1.014 22 T CA -0.706 61.467 62.100 0.121 0.000 1.037 22 T CB 0.897 69.750 68.868 -0.025 0.000 1.006 22 T HN 0.679 nan 8.240 nan 0.000 0.468 23 T N 0.627 115.283 114.554 0.169 0.000 3.145 23 T HA 0.220 4.570 4.350 -0.000 0.000 0.255 23 T C 0.446 175.207 174.700 0.101 0.000 1.039 23 T CA -0.505 61.673 62.100 0.131 0.000 0.928 23 T CB -0.148 68.817 68.868 0.161 0.000 1.029 23 T HN 0.539 nan 8.240 nan 0.000 0.554 24 D N 2.616 122.989 120.400 -0.046 0.000 2.362 24 D HA 0.086 4.726 4.640 -0.000 0.000 0.238 24 D C 0.057 176.308 176.300 -0.081 0.000 1.212 24 D CA 0.335 54.207 54.000 -0.214 0.000 0.902 24 D CB 0.737 40.978 40.800 -0.932 0.000 1.180 24 D HN 0.129 nan 8.370 nan 0.000 0.445 25 T N 1.585 116.127 114.554 -0.021 0.000 2.891 25 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 25 T C 1.249 175.951 174.700 0.002 0.000 1.025 25 T CA 0.890 62.999 62.100 0.015 0.000 1.149 25 T CB 0.219 69.116 68.868 0.049 0.000 1.007 25 T HN 0.631 nan 8.240 nan 0.000 0.528 26 G N 2.079 110.879 108.800 -0.001 0.000 2.217 26 G HA2 0.017 3.977 3.960 -0.000 0.000 0.246 26 G HA3 0.017 3.977 3.960 -0.000 0.000 0.246 26 G C 0.880 175.772 174.900 -0.013 0.000 0.990 26 G CA 0.290 45.384 45.100 -0.010 0.000 0.627 26 G HN 1.799 nan 8.290 nan 0.000 0.522 27 G N -0.445 108.344 108.800 -0.018 0.000 2.564 27 G HA2 0.352 4.312 3.960 -0.000 0.000 0.273 27 G HA3 0.352 4.312 3.960 -0.000 0.000 0.273 27 G C 1.339 176.229 174.900 -0.016 0.000 1.242 27 G CA 1.848 46.941 45.100 -0.013 0.000 0.951 27 G HN 2.804 nan 8.290 nan 0.000 0.564 28 G N -1.377 107.424 108.800 0.001 0.000 2.496 28 G HA2 0.119 4.079 3.960 -0.000 0.000 0.243 28 G HA3 0.119 4.079 3.960 -0.000 0.000 0.243 28 G C -0.066 174.844 174.900 0.017 0.000 1.176 28 G CA 1.142 46.247 45.100 0.008 0.000 0.940 28 G HN 1.491 nan 8.290 nan 0.000 0.573 29 K N 0.560 120.975 120.400 0.025 0.000 2.443 29 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 29 K C -0.349 176.284 176.600 0.055 0.000 0.972 29 K CA -0.368 55.948 56.287 0.048 0.000 0.833 29 K CB 2.017 34.550 32.500 0.056 0.000 1.317 29 K HN 0.976 nan 8.250 nan 0.000 0.441 30 N N -1.801 116.960 118.700 0.102 0.000 2.380 30 N HA 0.443 5.183 4.740 -0.000 0.000 0.290 30 N C -1.309 174.307 175.510 0.177 0.000 1.236 30 N CA -0.874 52.271 53.050 0.157 0.000 0.780 30 N CB 1.453 40.108 38.487 0.281 0.000 1.438 30 N HN 0.103 nan 8.380 nan 0.000 0.491 31 V N 0.070 120.105 119.914 0.201 0.000 2.509 31 V HA 0.779 4.899 4.120 -0.000 0.000 0.284 31 V C 0.870 177.010 176.094 0.076 0.000 1.047 31 V CA 0.063 62.454 62.300 0.151 0.000 0.952 31 V CB 0.547 32.474 31.823 0.173 0.000 0.988 31 V HN 0.953 nan 8.190 nan 0.000 0.469 32 G N 1.740 110.548 108.800 0.012 0.000 3.086 32 G HA2 0.530 4.490 3.960 -0.000 0.000 0.282 32 G HA3 0.530 4.490 3.960 -0.000 0.000 0.282 32 G C -0.994 173.837 174.900 -0.115 0.000 1.343 32 G CA -0.799 44.213 45.100 -0.146 0.000 0.895 32 G HN 0.568 nan 8.290 nan 0.000 0.557 33 Y N -1.362 118.758 120.300 -0.300 0.000 3.078 33 Y HA -0.180 4.370 4.550 0.000 0.000 0.202 33 Y C 0.589 176.330 175.900 -0.265 0.000 1.322 33 Y CA 0.181 58.115 58.100 -0.276 0.000 1.118 33 Y CB -1.764 36.566 38.460 -0.217 0.000 1.343 33 Y HN 0.312 nan 8.280 nan 0.000 0.499 34 I N 1.415 121.803 120.570 -0.304 0.000 2.365 34 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 34 I C 0.140 176.099 176.117 -0.263 0.000 1.004 34 I CA -0.111 60.958 61.300 -0.384 0.000 1.311 34 I CB 1.271 38.763 38.000 -0.847 0.000 1.401 34 I HN 0.185 nan 8.210 nan 0.000 0.491 35 D N 3.557 123.871 120.400 -0.143 0.000 2.579 35 D HA 0.521 5.161 4.640 -0.000 0.000 0.257 35 D C -0.570 175.741 176.300 0.018 0.000 1.176 35 D CA -0.629 53.346 54.000 -0.040 0.000 0.914 35 D CB 1.370 42.157 40.800 -0.020 0.000 1.431 35 D HN 0.603 nan 8.370 nan 0.000 0.454 36 A N 0.386 123.242 122.820 0.060 0.000 2.566 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.245 36 A C 1.445 179.076 177.584 0.079 0.000 1.056 36 A CA 1.072 53.161 52.037 0.086 0.000 0.757 36 A CB -0.876 18.170 19.000 0.077 0.000 0.979 36 A HN 1.054 nan 8.150 nan 0.000 0.508 37 G N 2.323 111.191 108.800 0.114 0.000 2.254 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.225 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.225 37 G C 0.028 175.040 174.900 0.188 0.000 1.003 37 G CA 0.256 45.440 45.100 0.141 0.000 0.622 37 G HN 0.800 nan 8.290 nan 0.000 0.507 38 D N 0.918 121.376 120.400 0.096 0.000 2.368 38 D HA 0.560 5.200 4.640 -0.000 0.000 0.240 38 D C 0.854 177.255 176.300 0.168 0.000 1.169 38 D CA 0.897 54.897 54.000 -0.001 0.000 0.906 38 D CB 0.333 41.079 40.800 -0.090 0.000 1.187 38 D HN 0.667 nan 8.370 nan 0.000 0.435 39 W N -0.232 121.058 121.300 -0.016 0.000 3.066 39 W HA 0.568 5.228 4.660 0.000 0.000 0.330 39 W C -2.218 174.269 176.519 -0.053 0.000 1.253 39 W CA -0.898 56.454 57.345 0.012 0.000 1.187 39 W CB 0.461 29.935 29.460 0.024 0.000 1.434 39 W HN 0.104 nan 8.180 nan 0.000 0.572 40 L N 2.706 124.178 121.223 0.415 0.000 2.409 40 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 40 L C -0.082 176.894 176.870 0.176 0.000 0.980 40 L CA -0.582 54.339 54.840 0.134 0.000 0.826 40 L CB 2.010 44.163 42.059 0.157 0.000 1.268 40 L HN 0.458 nan 8.230 nan 0.000 0.407 41 S N 1.346 117.070 115.700 0.040 0.000 2.472 41 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 41 S C -0.552 173.851 174.600 -0.329 0.000 1.099 41 S CA -0.305 57.902 58.200 0.012 0.000 1.077 41 S CB 0.659 63.973 63.200 0.190 0.000 1.031 41 S HN 0.466 nan 8.310 nan 0.000 0.487 42 Y N 3.036 123.509 120.300 0.289 0.000 2.720 42 Y HA 0.392 4.942 4.550 -0.000 0.000 0.277 42 Y C 1.708 177.718 175.900 0.182 0.000 1.144 42 Y CA -0.180 58.076 58.100 0.260 0.000 1.221 42 Y CB -0.177 38.472 38.460 0.316 0.000 1.163 42 Y HN 0.815 nan 8.280 nan 0.000 0.537 43 A N 0.197 123.125 122.820 0.180 0.000 2.019 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 43 A C 2.452 180.095 177.584 0.097 0.000 1.164 43 A CA 1.729 53.831 52.037 0.108 0.000 0.644 43 A CB -0.936 18.099 19.000 0.058 0.000 0.805 43 A HN 0.577 nan 8.150 nan 0.000 0.449 44 G N -0.586 108.284 108.800 0.117 0.000 2.471 44 G HA2 0.057 4.017 3.960 -0.000 0.000 0.219 44 G HA3 0.057 4.017 3.960 -0.000 0.000 0.219 44 G C 0.873 175.834 174.900 0.103 0.000 1.125 44 G CA 1.397 46.555 45.100 0.097 0.000 0.775 44 G HN 0.771 nan 8.290 nan 0.000 0.548 45 T N -0.018 114.624 114.554 0.146 0.000 3.331 45 T HA 0.560 4.910 4.350 -0.000 0.000 0.381 45 T C -2.977 171.800 174.700 0.129 0.000 1.656 45 T CA -1.959 60.223 62.100 0.136 0.000 1.453 45 T CB 2.047 71.018 68.868 0.171 0.000 1.066 45 T HN -0.130 nan 8.240 nan 0.000 0.655 46 P HA 0.313 nan 4.420 nan 0.000 0.269 46 P C -0.518 176.811 177.300 0.047 0.000 1.209 46 P CA -0.449 62.667 63.100 0.027 0.000 0.776 46 P CB 0.726 32.421 31.700 -0.009 0.000 0.876 47 V N 3.327 123.262 119.914 0.035 0.000 2.513 47 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 47 V C 0.312 176.440 176.094 0.056 0.000 1.035 47 V CA -0.717 61.639 62.300 0.094 0.000 0.889 47 V CB 1.628 33.608 31.823 0.262 0.000 0.988 47 V HN 0.562 nan 8.190 nan 0.000 0.440 48 N N 4.464 123.196 118.700 0.053 0.000 2.419 48 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 48 N C -1.157 174.375 175.510 0.036 0.000 1.031 48 N CA -0.490 52.587 53.050 0.044 0.000 0.951 48 N CB 1.030 39.538 38.487 0.035 0.000 1.101 48 N HN 0.410 nan 8.380 nan 0.000 0.488 49 I N 6.686 127.277 120.570 0.035 0.000 2.312 49 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 49 I C -1.256 174.894 176.117 0.055 0.000 1.008 49 I CA -2.396 58.875 61.300 -0.048 0.000 1.226 49 I CB 1.170 39.061 38.000 -0.182 0.000 1.371 49 I HN 0.412 nan 8.210 nan 0.000 0.468 50 P HA -0.033 nan 4.420 nan 0.000 0.225 50 P C 0.022 177.398 177.300 0.126 0.000 1.156 50 P CA 0.770 63.937 63.100 0.111 0.000 0.787 50 P CB 0.540 32.309 31.700 0.116 0.000 0.802 51 S N -2.486 113.329 115.700 0.193 0.000 2.537 51 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 51 S C -0.592 174.149 174.600 0.235 0.000 1.148 51 S CA -0.717 57.585 58.200 0.169 0.000 0.868 51 S CB 1.145 64.422 63.200 0.128 0.000 1.115 51 S HN -0.124 nan 8.310 nan 0.000 0.461 52 S N 1.214 117.014 115.700 0.167 0.000 2.549 52 S HA 0.752 5.222 4.470 -0.000 0.000 0.279 52 S C 0.749 175.451 174.600 0.170 0.000 1.321 52 S CA 0.508 58.815 58.200 0.179 0.000 1.054 52 S CB 0.399 63.669 63.200 0.117 0.000 0.899 52 S HN 1.581 nan 8.310 nan 0.000 0.497 53 G N 1.470 110.402 108.800 0.220 0.000 2.356 53 G HA2 0.228 4.188 3.960 -0.000 0.000 0.266 53 G HA3 0.228 4.188 3.960 -0.000 0.000 0.266 53 G C -0.927 174.047 174.900 0.123 0.000 1.312 53 G CA -0.693 44.473 45.100 0.111 0.000 0.922 53 G HN 0.663 nan 8.290 nan 0.000 0.480 54 S N -0.538 115.146 115.700 -0.026 0.000 2.523 54 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 54 S C -1.117 173.289 174.600 -0.323 0.000 1.281 54 S CA -0.257 57.928 58.200 -0.024 0.000 1.050 54 S CB 0.001 63.243 63.200 0.069 0.000 0.937 54 S HN 0.469 nan 8.310 nan 0.000 0.492 55 Y N 2.844 123.126 120.300 -0.030 0.000 2.462 55 Y HA 0.527 5.077 4.550 -0.000 0.000 0.346 55 Y C -0.300 175.525 175.900 -0.126 0.000 0.976 55 Y CA -0.970 57.084 58.100 -0.078 0.000 1.044 55 Y CB 1.487 39.889 38.460 -0.098 0.000 1.230 55 Y HN 0.551 nan 8.280 nan 0.000 0.455 56 L N 4.961 126.171 121.223 -0.023 0.000 2.264 56 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 56 L C -1.269 175.518 176.870 -0.138 0.000 1.044 56 L CA -0.299 54.492 54.840 -0.082 0.000 0.807 56 L CB 0.132 42.147 42.059 -0.074 0.000 1.192 56 L HN 0.376 nan 8.230 nan 0.000 0.425 57 I N 4.515 124.945 120.570 -0.233 0.000 2.354 57 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 57 I C 0.031 175.922 176.117 -0.376 0.000 0.989 57 I CA -0.390 60.650 61.300 -0.434 0.000 1.188 57 I CB 1.138 38.697 38.000 -0.736 0.000 1.342 57 I HN 0.652 nan 8.210 nan 0.000 0.457 58 E N 5.565 125.495 120.200 -0.450 0.000 2.195 58 E HA 0.570 4.920 4.350 -0.000 0.000 0.271 58 E C -1.654 174.620 176.600 -0.542 0.000 0.923 58 E CA -0.610 55.617 56.400 -0.289 0.000 0.790 58 E CB 2.135 31.835 29.700 0.001 0.000 1.155 58 E HN 0.359 nan 8.360 nan 0.000 0.402 59 Y N 0.624 120.865 120.300 -0.100 0.000 2.373 59 Y HA 0.379 4.929 4.550 -0.000 0.000 0.336 59 Y C -0.192 175.507 175.900 -0.335 0.000 0.979 59 Y CA -1.119 56.875 58.100 -0.177 0.000 1.080 59 Y CB 1.515 39.883 38.460 -0.153 0.000 1.190 59 Y HN 0.302 nan 8.280 nan 0.000 0.446 60 R N 3.116 123.309 120.500 -0.511 0.000 2.204 60 R HA 0.649 4.989 4.340 -0.000 0.000 0.341 60 R C -1.461 174.842 176.300 0.004 0.000 1.035 60 R CA -0.610 55.103 56.100 -0.645 0.000 0.887 60 R CB 0.025 29.214 30.300 -1.851 0.000 1.114 60 R HN 0.590 nan 8.270 nan 0.000 0.473 61 V N 0.687 120.731 119.914 0.217 0.000 3.040 61 V HA 1.022 5.142 4.120 -0.000 0.000 0.312 61 V C -0.797 175.293 176.094 -0.007 0.000 1.115 61 V CA -0.964 61.493 62.300 0.261 0.000 0.998 61 V CB 1.988 33.855 31.823 0.073 0.000 1.042 61 V HN 0.755 nan 8.190 nan 0.000 0.433 62 A N 1.585 124.206 122.820 -0.331 0.000 2.475 62 A HA 0.946 5.266 4.320 -0.000 0.000 0.301 62 A C -0.516 176.906 177.584 -0.271 0.000 1.059 62 A CA -0.144 51.518 52.037 -0.625 0.000 0.710 62 A CB 1.941 20.059 19.000 -1.471 0.000 1.288 62 A HN 1.914 nan 8.150 nan 0.000 0.408 63 S N 0.429 115.925 115.700 -0.341 0.000 2.626 63 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 63 S C 0.304 174.516 174.600 -0.646 0.000 1.175 63 S CA -0.261 57.704 58.200 -0.391 0.000 0.982 63 S CB 1.730 64.835 63.200 -0.157 0.000 1.093 63 S HN 0.847 nan 8.310 nan 0.000 0.472 64 Q N 3.648 122.725 119.800 -1.206 0.000 2.050 64 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 64 Q C 0.861 176.545 176.000 -0.527 0.000 0.980 64 Q CA 2.208 57.415 55.803 -0.992 0.000 0.840 64 Q CB 0.035 27.923 28.738 -1.418 0.000 0.898 64 Q HN 0.736 nan 8.270 nan 0.000 0.424 65 N N -0.974 117.469 118.700 -0.428 0.000 2.171 65 N HA 0.241 4.981 4.740 -0.000 0.000 0.212 65 N C 0.051 175.470 175.510 -0.151 0.000 1.184 65 N CA 0.741 53.656 53.050 -0.226 0.000 0.888 65 N CB 1.363 39.759 38.487 -0.152 0.000 1.038 65 N HN 0.323 nan 8.380 nan 0.000 0.517 66 G N 0.421 109.128 108.800 -0.155 0.000 2.693 66 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.226 66 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.226 66 G C 0.605 175.483 174.900 -0.038 0.000 1.354 66 G CA 0.013 45.055 45.100 -0.097 0.000 0.873 66 G HN 0.787 nan 8.290 nan 0.000 0.562 67 G N -2.122 106.656 108.800 -0.037 0.000 2.195 67 G HA2 0.279 4.239 3.960 -0.000 0.000 0.246 67 G HA3 0.279 4.239 3.960 -0.000 0.000 0.246 67 G C 1.611 176.525 174.900 0.023 0.000 0.984 67 G CA 1.128 46.224 45.100 -0.007 0.000 0.633 67 G HN 2.488 nan 8.290 nan 0.000 0.525 68 G N -0.196 108.624 108.800 0.034 0.000 2.537 68 G HA2 0.744 4.704 3.960 -0.000 0.000 0.273 68 G HA3 0.744 4.704 3.960 -0.000 0.000 0.273 68 G C 0.163 174.968 174.900 -0.159 0.000 1.189 68 G CA 0.946 46.091 45.100 0.076 0.000 0.881 68 G HN 1.777 nan 8.290 nan 0.000 0.535 69 S N -1.089 114.533 115.700 -0.130 0.000 2.547 69 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 69 S C -1.069 173.433 174.600 -0.164 0.000 1.150 69 S CA -0.809 57.246 58.200 -0.242 0.000 0.850 69 S CB 1.551 64.680 63.200 -0.117 0.000 1.118 69 S HN 1.551 nan 8.310 nan 0.000 0.461 70 L N -1.538 119.519 121.223 -0.278 0.000 2.359 70 L HA 0.996 5.336 4.340 -0.000 0.000 0.256 70 L C -0.761 176.076 176.870 -0.055 0.000 1.026 70 L CA -0.567 54.212 54.840 -0.103 0.000 0.828 70 L CB 1.531 43.468 42.059 -0.205 0.000 1.406 70 L HN 0.656 nan 8.230 nan 0.000 0.413 71 T N 1.759 116.368 114.554 0.091 0.000 2.792 71 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 71 T C -1.178 173.697 174.700 0.291 0.000 0.990 71 T CA 0.102 62.294 62.100 0.152 0.000 0.960 71 T CB 0.718 69.658 68.868 0.119 0.000 0.939 71 T HN 0.489 nan 8.240 nan 0.000 0.439 72 F N 4.783 124.855 119.950 0.204 0.000 2.410 72 F HA 0.541 5.068 4.527 -0.000 0.000 0.349 72 F C 0.365 176.327 175.800 0.270 0.000 1.117 72 F CA -0.990 57.194 58.000 0.306 0.000 1.104 72 F CB 0.517 39.771 39.000 0.423 0.000 1.122 72 F HN 0.693 nan 8.300 nan 0.000 0.483 73 E N 2.662 122.757 120.200 -0.175 0.000 2.454 73 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 73 E C -1.621 174.849 176.600 -0.216 0.000 1.029 73 E CA -1.181 55.022 56.400 -0.329 0.000 0.831 73 E CB 1.227 30.831 29.700 -0.160 0.000 1.405 73 E HN 0.368 nan 8.360 nan 0.000 0.463 74 E N 0.526 120.561 120.200 -0.276 0.000 2.338 74 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 74 E C -0.708 175.857 176.600 -0.059 0.000 1.029 74 E CA 0.080 56.461 56.400 -0.031 0.000 0.872 74 E CB 1.067 30.738 29.700 -0.050 0.000 1.015 74 E HN 0.599 nan 8.360 nan 0.000 0.417 75 A N 3.125 125.935 122.820 -0.017 0.000 2.567 75 A HA 0.395 4.715 4.320 -0.000 0.000 0.240 75 A C 1.304 178.810 177.584 -0.130 0.000 1.053 75 A CA 0.906 52.909 52.037 -0.057 0.000 0.755 75 A CB -0.684 18.306 19.000 -0.016 0.000 0.978 75 A HN 1.046 nan 8.150 nan 0.000 0.507 76 G N 0.953 109.622 108.800 -0.218 0.000 2.232 76 G HA2 0.192 4.152 3.960 -0.000 0.000 0.226 76 G HA3 0.192 4.152 3.960 -0.000 0.000 0.226 76 G C 1.581 176.360 174.900 -0.200 0.000 0.996 76 G CA 0.862 45.828 45.100 -0.224 0.000 0.626 76 G HN 2.803 nan 8.290 nan 0.000 0.509 77 G N -1.120 107.575 108.800 -0.175 0.000 2.179 77 G HA2 0.389 4.349 3.960 -0.000 0.000 0.220 77 G HA3 0.389 4.349 3.960 -0.000 0.000 0.220 77 G C 0.439 175.266 174.900 -0.122 0.000 0.990 77 G CA 1.086 46.100 45.100 -0.144 0.000 0.646 77 G HN 2.465 nan 8.290 nan 0.000 0.517 78 A N 0.418 123.164 122.820 -0.123 0.000 2.459 78 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 78 A C -2.492 175.028 177.584 -0.106 0.000 1.039 78 A CA -0.770 51.202 52.037 -0.108 0.000 0.698 78 A CB 2.008 20.963 19.000 -0.075 0.000 1.261 78 A HN 0.315 nan 8.150 nan 0.000 0.405 79 P HA 0.412 nan 4.420 nan 0.000 0.274 79 P C -0.369 176.747 177.300 -0.307 0.000 1.237 79 P CA -0.207 62.815 63.100 -0.129 0.000 0.793 79 P CB 0.940 32.621 31.700 -0.032 0.000 0.977 80 V N 3.027 122.815 119.914 -0.210 0.000 2.546 80 V HA 0.057 4.177 4.120 -0.000 0.000 0.284 80 V C 1.560 177.560 176.094 -0.158 0.000 1.050 80 V CA -0.060 62.110 62.300 -0.217 0.000 0.981 80 V CB 0.361 32.151 31.823 -0.055 0.000 0.990 80 V HN 0.630 nan 8.190 nan 0.000 0.474 81 H N 2.939 122.071 119.070 0.103 0.000 2.439 81 H HA 0.400 4.956 4.556 -0.000 0.000 0.299 81 H C 0.889 176.346 175.328 0.215 0.000 1.033 81 H CA 0.993 57.135 56.048 0.155 0.000 1.348 81 H CB 0.915 30.776 29.762 0.166 0.000 1.449 81 H HN 0.751 nan 8.280 nan 0.000 0.544 82 G N -0.045 109.001 108.800 0.409 0.000 2.451 82 G HA2 0.398 4.358 3.960 -0.000 0.000 0.292 82 G HA3 0.398 4.358 3.960 -0.000 0.000 0.292 82 G C -1.107 174.029 174.900 0.393 0.000 1.427 82 G CA -0.233 45.115 45.100 0.414 0.000 0.792 82 G HN 0.291 nan 8.290 nan 0.000 0.498 83 T N -2.043 112.668 114.554 0.262 0.000 2.906 83 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 83 T C -0.795 173.791 174.700 -0.190 0.000 1.075 83 T CA -0.781 61.339 62.100 0.034 0.000 1.005 83 T CB 2.159 71.042 68.868 0.024 0.000 1.136 83 T HN 1.265 nan 8.240 nan 0.000 0.498 84 I N 0.694 121.058 120.570 -0.344 0.000 2.722 84 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 84 I C -0.851 175.038 176.117 -0.380 0.000 1.267 84 I CA -1.095 59.938 61.300 -0.445 0.000 1.036 84 I CB 1.820 39.353 38.000 -0.778 0.000 1.281 84 I HN 1.125 nan 8.210 nan 0.000 0.423 85 A N 7.480 130.130 122.820 -0.284 0.000 2.354 85 A HA 0.697 5.017 4.320 -0.000 0.000 0.269 85 A C -0.698 176.692 177.584 -0.323 0.000 1.109 85 A CA -0.230 51.651 52.037 -0.260 0.000 0.800 85 A CB 0.321 19.222 19.000 -0.164 0.000 1.045 85 A HN 0.595 nan 8.150 nan 0.000 0.489 86 I N 4.256 124.609 120.570 -0.362 0.000 2.354 86 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 86 I C -1.981 173.997 176.117 -0.230 0.000 1.007 86 I CA -1.919 59.151 61.300 -0.384 0.000 1.167 86 I CB 1.880 39.481 38.000 -0.666 0.000 1.320 86 I HN 0.519 nan 8.210 nan 0.000 0.458 87 P HA 0.220 nan 4.420 nan 0.000 0.276 87 P C -0.470 176.746 177.300 -0.140 0.000 1.244 87 P CA -0.433 62.585 63.100 -0.137 0.000 0.801 87 P CB 0.977 32.608 31.700 -0.116 0.000 1.006 88 A N 1.518 124.257 122.820 -0.135 0.000 2.511 88 A HA 0.292 4.612 4.320 -0.000 0.000 0.242 88 A C 1.320 178.805 177.584 -0.165 0.000 1.069 88 A CA 0.575 52.512 52.037 -0.167 0.000 0.763 88 A CB -0.610 18.295 19.000 -0.157 0.000 1.001 88 A HN 0.679 nan 8.150 nan 0.000 0.498 89 T N -1.172 113.257 114.554 -0.209 0.000 3.010 89 T HA 0.457 4.807 4.350 -0.000 0.000 0.257 89 T C 1.258 175.840 174.700 -0.197 0.000 1.020 89 T CA 0.985 62.971 62.100 -0.190 0.000 0.938 89 T CB 0.248 68.983 68.868 -0.222 0.000 1.049 89 T HN 2.394 nan 8.240 nan 0.000 0.522 90 G N 0.084 108.742 108.800 -0.237 0.000 2.176 90 G HA2 0.205 4.165 3.960 -0.000 0.000 0.232 90 G HA3 0.205 4.165 3.960 -0.000 0.000 0.232 90 G C 0.399 175.143 174.900 -0.261 0.000 0.986 90 G CA -0.388 44.582 45.100 -0.215 0.000 0.643 90 G HN 1.476 nan 8.290 nan 0.000 0.522 91 G N -2.511 106.082 108.800 -0.346 0.000 2.579 91 G HA2 0.438 4.398 3.960 -0.000 0.000 0.292 91 G HA3 0.438 4.398 3.960 -0.000 0.000 0.292 91 G C 0.148 174.795 174.900 -0.422 0.000 1.484 91 G CA 0.049 44.931 45.100 -0.363 0.000 0.813 91 G HN 0.293 nan 8.290 nan 0.000 0.515 92 W N -0.484 120.687 121.300 -0.215 0.000 2.525 92 W HA 0.096 4.756 4.660 0.000 0.000 0.259 92 W C 1.737 178.031 176.519 -0.375 0.000 1.253 92 W CA 0.405 57.587 57.345 -0.271 0.000 1.262 92 W CB 0.509 29.864 29.460 -0.175 0.000 1.122 92 W HN 0.285 nan 8.180 nan 0.000 0.607 93 Q N -0.286 119.456 119.800 -0.097 0.000 2.129 93 Q HA 0.161 4.501 4.340 -0.000 0.000 0.274 93 Q C -0.487 175.378 176.000 -0.224 0.000 0.854 93 Q CA 0.321 56.066 55.803 -0.095 0.000 1.123 93 Q CB 0.890 29.778 28.738 0.250 0.000 1.226 93 Q HN -0.111 nan 8.270 nan 0.000 0.454 94 T N 0.834 115.124 114.554 -0.439 0.000 2.770 94 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 94 T C -0.653 173.798 174.700 -0.414 0.000 0.997 94 T CA -0.322 61.621 62.100 -0.261 0.000 0.949 94 T CB 0.339 69.100 68.868 -0.179 0.000 0.941 94 T HN 0.108 nan 8.240 nan 0.000 0.457 95 W N 1.771 123.068 121.300 -0.006 0.000 2.496 95 W HA 0.637 5.297 4.660 -0.000 0.000 0.327 95 W C 0.659 177.155 176.519 -0.039 0.000 1.086 95 W CA -0.469 56.861 57.345 -0.025 0.000 1.222 95 W CB 1.628 31.075 29.460 -0.021 0.000 1.304 95 W HN 0.422 nan 8.180 nan 0.000 0.547 96 T N 0.843 115.494 114.554 0.161 0.000 2.864 96 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 96 T C -1.023 173.696 174.700 0.031 0.000 1.166 96 T CA -0.526 61.618 62.100 0.073 0.000 1.007 96 T CB 1.231 70.104 68.868 0.008 0.000 1.219 96 T HN 0.197 nan 8.240 nan 0.000 0.506 97 T N 3.468 118.028 114.554 0.011 0.000 2.758 97 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 97 T C 0.079 174.779 174.700 0.001 0.000 0.981 97 T CA -0.512 61.573 62.100 -0.026 0.000 0.965 97 T CB -0.024 68.862 68.868 0.029 0.000 0.927 97 T HN 0.601 nan 8.240 nan 0.000 0.448 98 I N 1.133 121.707 120.570 0.007 0.000 2.982 98 I HA 0.849 5.019 4.170 -0.000 0.000 0.312 98 I C -0.729 175.445 176.117 0.095 0.000 1.041 98 I CA -1.119 60.196 61.300 0.024 0.000 1.053 98 I CB 1.914 39.895 38.000 -0.032 0.000 1.248 98 I HN 0.440 nan 8.210 nan 0.000 0.471 99 Q N 2.603 122.462 119.800 0.098 0.000 2.522 99 Q HA 0.508 4.848 4.340 -0.000 0.000 0.285 99 Q C -1.854 174.276 176.000 0.218 0.000 0.982 99 Q CA -0.631 55.263 55.803 0.152 0.000 0.805 99 Q CB 2.321 31.099 28.738 0.067 0.000 1.457 99 Q HN 1.006 nan 8.270 nan 0.000 0.394 100 H N -1.346 117.752 119.070 0.047 0.000 2.990 100 H HA 0.702 5.258 4.556 -0.000 0.000 0.336 100 H C -1.177 174.167 175.328 0.027 0.000 1.306 100 H CA -0.023 56.050 56.048 0.041 0.000 1.118 100 H CB 1.054 30.854 29.762 0.064 0.000 1.856 100 H HN 0.834 nan 8.280 nan 0.000 0.538 101 T N -0.581 113.945 114.554 -0.047 0.000 2.895 101 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 101 T C 0.216 174.819 174.700 -0.162 0.000 1.014 101 T CA -0.190 61.840 62.100 -0.117 0.000 1.037 101 T CB 1.223 70.080 68.868 -0.018 0.000 1.006 101 T HN 0.946 nan 8.240 nan 0.000 0.468 102 V N -0.113 119.742 119.914 -0.098 0.000 3.130 102 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 102 V C -0.667 175.480 176.094 0.089 0.000 1.158 102 V CA -1.294 61.010 62.300 0.008 0.000 1.029 102 V CB 2.002 33.851 31.823 0.043 0.000 1.057 102 V HN 1.092 nan 8.190 nan 0.000 0.436 103 N N 1.673 120.444 118.700 0.119 0.000 2.455 103 N HA 0.571 5.311 4.740 -0.000 0.000 0.280 103 N C -1.410 174.180 175.510 0.133 0.000 1.055 103 N CA -0.445 52.691 53.050 0.144 0.000 0.961 103 N CB 1.288 39.849 38.487 0.123 0.000 1.121 103 N HN 0.755 nan 8.380 nan 0.000 0.476 104 L N 1.840 123.152 121.223 0.148 0.000 2.381 104 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 104 L C 0.408 177.354 176.870 0.127 0.000 0.997 104 L CA -0.937 53.902 54.840 -0.001 0.000 0.818 104 L CB 2.027 43.868 42.059 -0.363 0.000 1.310 104 L HN 0.574 nan 8.230 nan 0.000 0.416 105 S N 1.388 117.215 115.700 0.211 0.000 2.592 105 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 105 S C 0.229 174.978 174.600 0.248 0.000 1.326 105 S CA -0.734 57.594 58.200 0.214 0.000 1.024 105 S CB 1.520 64.824 63.200 0.173 0.000 0.921 105 S HN 0.702 nan 8.310 nan 0.000 0.527 106 A N 2.019 124.933 122.820 0.156 0.000 2.483 106 A HA 0.636 4.956 4.320 -0.000 0.000 0.238 106 A C 1.133 178.775 177.584 0.097 0.000 1.070 106 A CA 0.385 52.497 52.037 0.125 0.000 0.770 106 A CB -0.994 18.062 19.000 0.093 0.000 1.008 106 A HN 2.369 nan 8.150 nan 0.000 0.497 107 G N -0.367 108.485 108.800 0.086 0.000 2.331 107 G HA2 0.274 4.234 3.960 -0.000 0.000 0.479 107 G HA3 0.274 4.234 3.960 -0.000 0.000 0.479 107 G C -0.066 174.856 174.900 0.035 0.000 1.262 107 G CA -0.043 45.071 45.100 0.024 0.000 1.029 107 G HN 1.660 nan 8.290 nan 0.000 0.487 108 S N 0.181 115.846 115.700 -0.058 0.000 2.499 108 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 108 S C -0.074 174.394 174.600 -0.221 0.000 1.257 108 S CA -0.374 57.782 58.200 -0.074 0.000 1.050 108 S CB -0.064 63.093 63.200 -0.072 0.000 0.937 108 S HN 0.590 nan 8.310 nan 0.000 0.490 109 H N 3.513 122.410 119.070 -0.289 0.000 2.524 109 H HA 0.338 4.894 4.556 -0.000 0.000 0.353 109 H C -0.592 174.393 175.328 -0.571 0.000 1.136 109 H CA -0.631 55.098 56.048 -0.531 0.000 1.193 109 H CB 1.579 30.736 29.762 -1.010 0.000 1.558 109 H HN 0.604 nan 8.280 nan 0.000 0.515 110 Q N 2.833 122.413 119.800 -0.367 0.000 2.368 110 Q HA 0.297 4.636 4.340 -0.000 0.000 0.263 110 Q C -0.907 174.999 176.000 -0.157 0.000 1.009 110 Q CA -0.399 55.285 55.803 -0.197 0.000 0.818 110 Q CB 1.517 30.206 28.738 -0.082 0.000 1.239 110 Q HN 0.391 nan 8.270 nan 0.000 0.464 111 F N 0.285 120.350 119.950 0.192 0.000 2.403 111 F HA 0.760 5.287 4.527 -0.000 0.000 0.326 111 F C 1.077 177.038 175.800 0.267 0.000 1.081 111 F CA -0.619 57.477 58.000 0.160 0.000 1.041 111 F CB 1.596 40.721 39.000 0.208 0.000 1.234 111 F HN 0.495 nan 8.300 nan 0.000 0.503 112 G N 1.229 110.280 108.800 0.418 0.000 2.672 112 G HA2 0.722 4.682 3.960 -0.000 0.000 0.292 112 G HA3 0.722 4.682 3.960 -0.000 0.000 0.292 112 G C -1.872 173.295 174.900 0.446 0.000 1.375 112 G CA -0.693 44.647 45.100 0.401 0.000 0.890 112 G HN 0.528 nan 8.290 nan 0.000 0.476 113 I N 0.471 121.342 120.570 0.501 0.000 2.498 113 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 113 I C -0.628 175.734 176.117 0.409 0.000 1.032 113 I CA -0.940 60.661 61.300 0.502 0.000 1.073 113 I CB 2.527 40.896 38.000 0.615 0.000 1.251 113 I HN 0.339 nan 8.210 nan 0.000 0.426 114 K N 5.596 126.194 120.400 0.331 0.000 2.323 114 K HA 0.710 5.030 4.320 -0.000 0.000 0.259 114 K C -0.797 175.989 176.600 0.309 0.000 0.947 114 K CA -0.345 56.122 56.287 0.300 0.000 0.819 114 K CB 1.790 34.399 32.500 0.182 0.000 1.109 114 K HN 0.618 nan 8.250 nan 0.000 0.429 115 A N 4.461 127.481 122.820 0.333 0.000 2.347 115 A HA 0.229 4.549 4.320 -0.000 0.000 0.287 115 A C 0.081 177.815 177.584 0.250 0.000 1.199 115 A CA -0.441 51.823 52.037 0.378 0.000 0.851 115 A CB -0.024 19.152 19.000 0.294 0.000 1.118 115 A HN 0.917 nan 8.150 nan 0.000 0.525 116 N N 1.297 120.127 118.700 0.216 0.000 2.395 116 N HA 0.144 4.884 4.740 -0.000 0.000 0.175 116 N C 0.329 175.922 175.510 0.139 0.000 1.029 116 N CA 1.244 54.378 53.050 0.140 0.000 0.897 116 N CB 0.251 38.791 38.487 0.088 0.000 0.991 116 N HN 0.784 nan 8.380 nan 0.000 0.441 117 A N -0.208 122.732 122.820 0.200 0.000 2.547 117 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 117 A C 0.173 177.961 177.584 0.339 0.000 1.056 117 A CA -0.499 51.653 52.037 0.192 0.000 0.688 117 A CB 1.164 20.243 19.000 0.131 0.000 1.282 117 A HN 0.122 nan 8.150 nan 0.000 0.400 118 G N -0.217 108.717 108.800 0.223 0.000 2.531 118 G HA2 0.584 4.544 3.960 -0.000 0.000 0.253 118 G HA3 0.584 4.544 3.960 -0.000 0.000 0.253 118 G C 1.019 176.078 174.900 0.265 0.000 1.439 118 G CA -0.165 45.022 45.100 0.144 0.000 1.056 118 G HN 2.427 nan 8.290 nan 0.000 0.555 119 G N -2.234 106.653 108.800 0.145 0.000 2.134 119 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.209 119 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.209 119 G C 0.091 175.249 174.900 0.430 0.000 0.993 119 G CA 0.536 45.822 45.100 0.310 0.000 0.669 119 G HN 1.364 nan 8.290 nan 0.000 0.519 120 W N -0.199 121.236 121.300 0.225 0.000 3.062 120 W HA 0.732 5.392 4.660 0.000 0.000 0.336 120 W C -0.720 175.903 176.519 0.174 0.000 1.224 120 W CA -1.755 55.692 57.345 0.170 0.000 1.159 120 W CB 0.326 29.799 29.460 0.021 0.000 1.454 120 W HN 0.040 nan 8.180 nan 0.000 0.569 121 N N 0.682 119.576 118.700 0.323 0.000 2.362 121 N HA 0.694 5.434 4.740 -0.000 0.000 0.299 121 N C -1.789 174.013 175.510 0.486 0.000 1.170 121 N CA -0.824 52.364 53.050 0.229 0.000 0.825 121 N CB 2.410 41.017 38.487 0.201 0.000 1.299 121 N HN 0.277 nan 8.380 nan 0.000 0.502 122 L N 1.903 123.414 121.223 0.481 0.000 2.406 122 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 122 L C 0.046 177.121 176.870 0.343 0.000 0.980 122 L CA -0.340 54.802 54.840 0.503 0.000 0.831 122 L CB 1.597 43.968 42.059 0.521 0.000 1.253 122 L HN 0.546 nan 8.230 nan 0.000 0.406 123 N N 4.400 123.172 118.700 0.120 0.000 2.349 123 N HA 0.170 4.910 4.740 -0.000 0.000 0.180 123 N C -0.905 174.644 175.510 0.065 0.000 1.024 123 N CA 1.089 54.040 53.050 -0.165 0.000 0.869 123 N CB 0.475 38.497 38.487 -0.774 0.000 1.022 123 N HN 0.611 nan 8.380 nan 0.000 0.433 124 W N -0.776 120.556 121.300 0.053 0.000 2.989 124 W HA 0.472 5.131 4.660 -0.000 0.000 0.344 124 W C -1.832 174.691 176.519 0.006 0.000 1.233 124 W CA -0.810 56.541 57.345 0.011 0.000 1.187 124 W CB 0.155 29.584 29.460 -0.050 0.000 1.443 124 W HN -0.321 nan 8.180 nan 0.000 0.573 125 I N 1.838 122.635 120.570 0.377 0.000 2.608 125 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 125 I C -0.304 175.880 176.117 0.111 0.000 1.049 125 I CA -0.972 60.386 61.300 0.096 0.000 1.063 125 I CB 2.334 40.264 38.000 -0.116 0.000 1.248 125 I HN 0.440 nan 8.210 nan 0.000 0.424 126 R N 5.357 125.844 120.500 -0.022 0.000 2.574 126 R HA 0.718 5.058 4.340 -0.000 0.000 0.288 126 R C -1.752 174.429 176.300 -0.199 0.000 1.004 126 R CA -0.561 55.490 56.100 -0.082 0.000 0.895 126 R CB 1.566 31.854 30.300 -0.020 0.000 1.191 126 R HN 0.627 nan 8.270 nan 0.000 0.444 127 I N 3.998 124.466 120.570 -0.169 0.000 2.354 127 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 127 I C -0.453 175.639 176.117 -0.042 0.000 0.989 127 I CA -0.772 60.434 61.300 -0.158 0.000 1.188 127 I CB 1.676 39.578 38.000 -0.164 0.000 1.342 127 I HN 0.495 nan 8.210 nan 0.000 0.457 128 N N 6.133 124.837 118.700 0.008 0.000 2.238 128 N HA 0.360 5.100 4.740 -0.000 0.000 0.302 128 N C -0.976 174.589 175.510 0.093 0.000 1.072 128 N CA -0.940 52.129 53.050 0.031 0.000 0.792 128 N CB 2.476 40.942 38.487 -0.035 0.000 1.425 128 N HN 0.437 nan 8.380 nan 0.000 0.478 129 K N 0.156 120.580 120.400 0.041 0.000 2.380 129 K HA 0.051 4.370 4.320 -0.000 0.000 0.267 129 K C 1.223 177.686 176.600 -0.229 0.000 0.990 129 K CA 0.304 56.492 56.287 -0.164 0.000 0.946 129 K CB 0.636 33.080 32.500 -0.094 0.000 0.937 129 K HN 0.691 nan 8.250 nan 0.000 0.491 130 T N -2.162 112.180 114.554 -0.353 0.000 3.085 130 T HA 0.082 4.432 4.350 -0.000 0.000 0.241 130 T C 0.740 175.160 174.700 -0.466 0.000 0.988 130 T CA 0.047 61.916 62.100 -0.385 0.000 1.117 130 T CB 0.098 68.718 68.868 -0.415 0.000 0.978 130 T HN 0.456 nan 8.240 nan 0.000 0.454 131 H N 0.000 118.951 119.070 -0.198 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 55.967 56.048 -0.136 0.000 1.023 131 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496