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 1uy0_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 V N 3.746 123.654 119.914 -0.009 0.000 2.470 2 V HA 0.149 4.266 4.120 -0.005 0.000 0.276 2 V C 1.383 177.478 176.094 0.002 0.000 1.040 2 V CA -0.114 62.176 62.300 -0.017 0.000 1.008 2 V CB 0.771 32.563 31.823 -0.052 0.000 0.990 2 V HN 0.417 nan 8.190 nan 0.000 0.477 3 I N 3.415 123.996 120.570 0.018 0.000 2.339 3 I HA 0.247 4.414 4.170 -0.005 0.000 0.245 3 I C 1.015 177.133 176.117 0.003 0.000 1.096 3 I CA 1.193 62.507 61.300 0.024 0.000 1.408 3 I CB -0.308 37.711 38.000 0.031 0.000 1.092 3 I HN 0.721 nan 8.210 nan 0.000 0.423 4 A N -0.123 122.686 122.820 -0.019 0.000 2.577 4 A HA 0.625 4.941 4.320 -0.005 0.000 0.297 4 A C -0.661 176.884 177.584 -0.065 0.000 1.060 4 A CA -0.366 51.658 52.037 -0.021 0.000 0.697 4 A CB 0.970 19.988 19.000 0.030 0.000 1.281 4 A HN 0.059 nan 8.150 nan 0.000 0.402 5 T N 2.032 116.537 114.554 -0.081 0.000 2.797 5 T HA 0.654 5.001 4.350 -0.005 0.000 0.279 5 T C -0.502 174.151 174.700 -0.077 0.000 0.991 5 T CA -0.018 62.009 62.100 -0.123 0.000 0.979 5 T CB 0.537 69.279 68.868 -0.211 0.000 0.943 5 T HN 0.445 nan 8.240 nan 0.000 0.444 6 I N 3.209 123.745 120.570 -0.057 0.000 2.439 6 I HA 0.233 4.400 4.170 -0.005 0.000 0.285 6 I C -0.113 176.013 176.117 0.015 0.000 1.021 6 I CA -1.043 60.217 61.300 -0.067 0.000 1.091 6 I CB 1.802 39.671 38.000 -0.218 0.000 1.242 6 I HN 0.313 nan 8.210 nan 0.000 0.439 7 Q N 3.868 123.704 119.800 0.059 0.000 2.311 7 Q HA 0.190 4.527 4.340 -0.005 0.000 0.272 7 Q C 1.045 177.158 176.000 0.188 0.000 1.012 7 Q CA -0.010 55.879 55.803 0.144 0.000 0.891 7 Q CB 1.570 30.366 28.738 0.097 0.000 1.201 7 Q HN 0.865 nan 8.270 nan 0.000 0.391 8 A N 3.817 126.785 122.820 0.247 0.000 1.972 8 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 8 A C 1.604 179.467 177.584 0.464 0.000 1.169 8 A CA 1.677 53.940 52.037 0.378 0.000 0.635 8 A CB -0.193 19.012 19.000 0.342 0.000 0.810 8 A HN 0.783 nan 8.150 nan 0.000 0.446 9 E N 0.233 120.587 120.200 0.256 0.000 2.418 9 E HA -0.139 4.208 4.350 -0.005 0.000 0.197 9 E C -0.497 175.986 176.600 -0.196 0.000 1.026 9 E CA 0.880 57.330 56.400 0.082 0.000 0.862 9 E CB -0.423 29.309 29.700 0.054 0.000 0.799 9 E HN 0.435 nan 8.360 nan 0.000 0.518 10 D N 2.191 122.630 120.400 0.064 0.000 2.881 10 D HA 0.067 4.704 4.640 -0.005 0.000 0.240 10 D C -0.398 176.021 176.300 0.199 0.000 1.249 10 D CA -0.071 53.963 54.000 0.057 0.000 0.839 10 D CB -0.704 40.172 40.800 0.127 0.000 1.042 10 D HN 0.462 nan 8.370 nan 0.000 0.475 11 H N -1.996 117.201 119.070 0.211 0.000 2.582 11 H HA 0.316 4.871 4.556 -0.002 0.000 0.345 11 H C 1.321 176.640 175.328 -0.015 0.000 1.104 11 H CA -0.715 55.277 56.048 -0.092 0.000 1.390 11 H CB 0.872 30.465 29.762 -0.281 0.000 1.461 11 H HN -0.189 nan 8.280 nan 0.000 0.551 12 S N 1.628 117.402 115.700 0.122 0.000 2.436 12 S HA -0.013 4.454 4.470 -0.005 0.000 0.228 12 S C 0.496 175.183 174.600 0.146 0.000 1.014 12 S CA 0.319 58.592 58.200 0.122 0.000 0.950 12 S CB -0.033 63.230 63.200 0.104 0.000 0.784 12 S HN 0.763 nan 8.310 nan 0.000 0.504 13 Q N 0.203 120.094 119.800 0.152 0.000 2.456 13 Q HA 0.562 4.898 4.340 -0.005 0.000 0.284 13 Q C -1.652 174.301 176.000 -0.080 0.000 1.061 13 Q CA -0.778 55.099 55.803 0.123 0.000 0.799 13 Q CB 2.374 31.277 28.738 0.276 0.000 1.445 13 Q HN 0.525 nan 8.270 nan 0.000 0.411 14 Q N -0.751 118.779 119.800 -0.451 0.000 2.630 14 Q HA 0.728 5.065 4.340 -0.005 0.000 0.295 14 Q C -1.633 173.606 176.000 -1.270 0.000 0.944 14 Q CA -0.752 54.482 55.803 -0.948 0.000 0.766 14 Q CB 1.991 30.128 28.738 -1.002 0.000 1.471 14 Q HN 0.361 nan 8.270 nan 0.000 0.416 15 S N -0.975 113.842 115.700 -1.472 0.000 2.619 15 S HA 0.654 5.121 4.470 -0.005 0.000 0.280 15 S C 0.267 174.501 174.600 -0.609 0.000 1.150 15 S CA 0.347 57.938 58.200 -1.016 0.000 0.978 15 S CB 0.834 63.303 63.200 -1.218 0.000 1.041 15 S HN 1.860 nan 8.310 nan 0.000 0.485 16 G N 2.765 111.341 108.800 -0.374 0.000 2.176 16 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.253 16 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.253 16 G C 0.281 175.065 174.900 -0.193 0.000 0.979 16 G CA 0.706 45.663 45.100 -0.238 0.000 0.641 16 G HN 1.520 nan 8.290 nan 0.000 0.530 17 T N -2.494 111.925 114.554 -0.224 0.000 2.952 17 T HA 0.717 5.064 4.350 -0.005 0.000 0.286 17 T C -0.403 174.237 174.700 -0.100 0.000 1.024 17 T CA 0.087 62.095 62.100 -0.152 0.000 1.029 17 T CB 2.471 71.232 68.868 -0.178 0.000 1.094 17 T HN 0.637 nan 8.240 nan 0.000 0.515 18 Q N 0.581 120.368 119.800 -0.021 0.000 2.353 18 Q HA 0.397 4.734 4.340 -0.005 0.000 0.268 18 Q C -0.750 175.285 176.000 0.057 0.000 1.045 18 Q CA -0.669 55.135 55.803 0.002 0.000 0.811 18 Q CB 1.970 30.716 28.738 0.014 0.000 1.305 18 Q HN 0.794 nan 8.270 nan 0.000 0.447 19 Q N 2.539 122.374 119.800 0.058 0.000 2.288 19 Q HA 0.249 4.586 4.340 -0.005 0.000 0.254 19 Q C -1.054 174.989 176.000 0.071 0.000 0.932 19 Q CA -0.091 55.761 55.803 0.082 0.000 0.902 19 Q CB 0.758 29.542 28.738 0.076 0.000 1.203 19 Q HN 0.766 nan 8.270 nan 0.000 0.415 20 E N 1.561 121.814 120.200 0.087 0.000 2.433 20 E HA 0.377 4.724 4.350 -0.005 0.000 0.278 20 E C -1.265 175.388 176.600 0.089 0.000 0.976 20 E CA -0.975 55.476 56.400 0.084 0.000 0.793 20 E CB 1.159 30.919 29.700 0.099 0.000 1.311 20 E HN 0.395 nan 8.360 nan 0.000 0.460 21 T N 1.425 116.027 114.554 0.080 0.000 2.870 21 T HA 0.184 4.531 4.350 -0.005 0.000 0.300 21 T C -0.162 174.607 174.700 0.114 0.000 0.989 21 T CA 0.177 62.324 62.100 0.078 0.000 1.139 21 T CB 0.978 69.884 68.868 0.064 0.000 0.920 21 T HN 0.443 nan 8.240 nan 0.000 0.537 22 T N 1.150 115.762 114.554 0.096 0.000 2.895 22 T HA 0.418 4.765 4.350 -0.005 0.000 0.283 22 T C 1.235 175.994 174.700 0.099 0.000 1.014 22 T CA -0.681 61.496 62.100 0.129 0.000 1.037 22 T CB 0.843 69.699 68.868 -0.019 0.000 1.006 22 T HN 0.692 nan 8.240 nan 0.000 0.468 23 T N 0.581 115.242 114.554 0.180 0.000 3.105 23 T HA 0.225 4.572 4.350 -0.005 0.000 0.253 23 T C 0.446 175.216 174.700 0.117 0.000 1.047 23 T CA -0.506 61.678 62.100 0.141 0.000 0.944 23 T CB -0.093 68.874 68.868 0.166 0.000 1.016 23 T HN 0.531 nan 8.240 nan 0.000 0.544 24 D N 2.637 123.025 120.400 -0.019 0.000 2.362 24 D HA 0.084 4.721 4.640 -0.005 0.000 0.238 24 D C 0.027 176.285 176.300 -0.069 0.000 1.212 24 D CA 0.350 54.239 54.000 -0.185 0.000 0.902 24 D CB 0.735 41.001 40.800 -0.889 0.000 1.180 24 D HN 0.133 nan 8.370 nan 0.000 0.445 25 T N 1.497 116.043 114.554 -0.014 0.000 2.849 25 T HA 0.381 4.728 4.350 -0.005 0.000 0.289 25 T C 1.200 175.900 174.700 0.001 0.000 1.010 25 T CA 0.898 63.008 62.100 0.017 0.000 1.161 25 T CB 0.139 69.037 68.868 0.050 0.000 0.989 25 T HN 0.623 nan 8.240 nan 0.000 0.523 26 G N 2.216 111.014 108.800 -0.003 0.000 2.213 26 G HA2 0.035 3.992 3.960 -0.005 0.000 0.236 26 G HA3 0.035 3.992 3.960 -0.005 0.000 0.236 26 G C 0.847 175.738 174.900 -0.015 0.000 0.991 26 G CA 0.219 45.310 45.100 -0.014 0.000 0.629 26 G HN 1.711 nan 8.290 nan 0.000 0.517 27 G N -0.320 108.470 108.800 -0.017 0.000 2.574 27 G HA2 0.339 4.296 3.960 -0.005 0.000 0.282 27 G HA3 0.339 4.296 3.960 -0.005 0.000 0.282 27 G C 1.400 176.291 174.900 -0.016 0.000 1.257 27 G CA 1.936 47.030 45.100 -0.011 0.000 0.956 27 G HN 2.789 nan 8.290 nan 0.000 0.560 28 G N -1.639 107.161 108.800 0.000 0.000 2.503 28 G HA2 0.237 4.194 3.960 -0.005 0.000 0.235 28 G HA3 0.237 4.194 3.960 -0.005 0.000 0.235 28 G C -0.216 174.694 174.900 0.017 0.000 1.179 28 G CA 1.073 46.177 45.100 0.007 0.000 0.944 28 G HN 1.579 nan 8.290 nan 0.000 0.580 29 K N 1.043 121.457 120.400 0.023 0.000 2.395 29 K HA 0.638 4.955 4.320 -0.005 0.000 0.247 29 K C -0.094 176.537 176.600 0.051 0.000 0.973 29 K CA -0.369 55.945 56.287 0.045 0.000 0.828 29 K CB 1.887 34.418 32.500 0.051 0.000 1.272 29 K HN 1.094 nan 8.250 nan 0.000 0.439 30 N N -2.196 116.560 118.700 0.095 0.000 2.380 30 N HA 0.474 5.211 4.740 -0.005 0.000 0.290 30 N C -1.146 174.463 175.510 0.166 0.000 1.236 30 N CA -0.892 52.244 53.050 0.143 0.000 0.780 30 N CB 1.237 39.873 38.487 0.248 0.000 1.438 30 N HN 0.082 nan 8.380 nan 0.000 0.491 31 V N 0.105 120.129 119.914 0.182 0.000 2.465 31 V HA 0.764 4.881 4.120 -0.005 0.000 0.279 31 V C 0.853 176.979 176.094 0.054 0.000 1.045 31 V CA 0.121 62.496 62.300 0.126 0.000 0.938 31 V CB 0.471 32.375 31.823 0.135 0.000 0.986 31 V HN 0.951 nan 8.190 nan 0.000 0.467 32 G N 1.851 110.650 108.800 -0.002 0.000 3.086 32 G HA2 0.513 4.470 3.960 -0.005 0.000 0.282 32 G HA3 0.513 4.470 3.960 -0.005 0.000 0.282 32 G C -0.920 173.912 174.900 -0.114 0.000 1.343 32 G CA -0.817 44.205 45.100 -0.131 0.000 0.895 32 G HN 0.532 nan 8.290 nan 0.000 0.557 33 Y N -1.124 118.992 120.300 -0.307 0.000 3.037 33 Y HA -0.182 4.365 4.550 -0.006 0.000 0.204 33 Y C 0.606 176.346 175.900 -0.267 0.000 1.275 33 Y CA 0.237 58.168 58.100 -0.281 0.000 1.066 33 Y CB -1.594 36.732 38.460 -0.223 0.000 1.305 33 Y HN 0.281 nan 8.280 nan 0.000 0.499 34 I N 1.424 121.816 120.570 -0.297 0.000 2.342 34 I HA 0.232 4.398 4.170 -0.005 0.000 0.291 34 I C 0.172 176.152 176.117 -0.229 0.000 1.010 34 I CA -0.175 60.910 61.300 -0.359 0.000 1.308 34 I CB 1.006 38.527 38.000 -0.799 0.000 1.400 34 I HN 0.166 nan 8.210 nan 0.000 0.488 35 D N 4.329 124.658 120.400 -0.119 0.000 2.419 35 D HA 0.533 5.170 4.640 -0.005 0.000 0.234 35 D C -0.222 176.091 176.300 0.022 0.000 1.014 35 D CA -0.495 53.488 54.000 -0.028 0.000 0.919 35 D CB 1.548 42.340 40.800 -0.013 0.000 1.366 35 D HN 0.610 nan 8.370 nan 0.000 0.490 36 A N 0.683 123.543 122.820 0.066 0.000 2.584 36 A HA 0.419 4.735 4.320 -0.005 0.000 0.239 36 A C 1.488 179.123 177.584 0.084 0.000 1.043 36 A CA 0.917 53.011 52.037 0.095 0.000 0.756 36 A CB -0.748 18.302 19.000 0.085 0.000 0.963 36 A HN 1.001 nan 8.150 nan 0.000 0.511 37 G N 2.181 111.051 108.800 0.117 0.000 2.234 37 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.235 37 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.235 37 G C 0.027 175.040 174.900 0.188 0.000 0.997 37 G CA 0.313 45.499 45.100 0.143 0.000 0.623 37 G HN 0.835 nan 8.290 nan 0.000 0.514 38 D N 0.797 121.254 120.400 0.095 0.000 2.368 38 D HA 0.542 5.179 4.640 -0.005 0.000 0.240 38 D C 0.916 177.307 176.300 0.151 0.000 1.169 38 D CA 0.868 54.864 54.000 -0.006 0.000 0.906 38 D CB 0.330 41.068 40.800 -0.104 0.000 1.187 38 D HN 0.645 nan 8.370 nan 0.000 0.435 39 W N -0.062 121.222 121.300 -0.027 0.000 3.074 39 W HA 0.593 5.249 4.660 -0.007 0.000 0.332 39 W C -2.149 174.332 176.519 -0.063 0.000 1.253 39 W CA -0.920 56.424 57.345 -0.002 0.000 1.180 39 W CB 0.452 29.918 29.460 0.010 0.000 1.445 39 W HN 0.099 nan 8.180 nan 0.000 0.573 40 L N 2.559 124.016 121.223 0.389 0.000 2.410 40 L HA 0.480 4.817 4.340 -0.005 0.000 0.270 40 L C -0.098 176.870 176.870 0.163 0.000 0.983 40 L CA -0.613 54.305 54.840 0.131 0.000 0.822 40 L CB 2.006 44.153 42.059 0.148 0.000 1.285 40 L HN 0.455 nan 8.230 nan 0.000 0.409 41 S N 1.129 116.826 115.700 -0.005 0.000 2.482 41 S HA 0.556 5.023 4.470 -0.005 0.000 0.303 41 S C -0.615 173.748 174.600 -0.396 0.000 1.091 41 S CA -0.323 57.850 58.200 -0.046 0.000 1.057 41 S CB 0.705 64.001 63.200 0.159 0.000 1.031 41 S HN 0.479 nan 8.310 nan 0.000 0.485 42 Y N 2.979 123.450 120.300 0.284 0.000 2.720 42 Y HA 0.384 4.930 4.550 -0.007 0.000 0.277 42 Y C 1.730 177.737 175.900 0.178 0.000 1.144 42 Y CA -0.202 58.051 58.100 0.254 0.000 1.221 42 Y CB -0.087 38.562 38.460 0.314 0.000 1.163 42 Y HN 0.820 nan 8.280 nan 0.000 0.537 43 A N 0.186 123.110 122.820 0.173 0.000 2.019 43 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 43 A C 2.436 180.079 177.584 0.098 0.000 1.164 43 A CA 1.691 53.792 52.037 0.107 0.000 0.644 43 A CB -0.915 18.119 19.000 0.056 0.000 0.805 43 A HN 0.582 nan 8.150 nan 0.000 0.449 44 G N -0.589 108.281 108.800 0.117 0.000 2.509 44 G HA2 0.066 4.023 3.960 -0.005 0.000 0.218 44 G HA3 0.066 4.023 3.960 -0.005 0.000 0.218 44 G C 0.862 175.824 174.900 0.104 0.000 1.124 44 G CA 1.406 46.565 45.100 0.098 0.000 0.776 44 G HN 0.787 nan 8.290 nan 0.000 0.547 45 T N -0.195 114.446 114.554 0.144 0.000 3.327 45 T HA 0.547 4.894 4.350 -0.005 0.000 0.373 45 T C -3.004 171.774 174.700 0.130 0.000 1.589 45 T CA -1.932 60.248 62.100 0.134 0.000 1.497 45 T CB 2.010 70.977 68.868 0.164 0.000 1.032 45 T HN -0.131 nan 8.240 nan 0.000 0.640 46 P HA 0.305 nan 4.420 nan 0.000 0.266 46 P C -0.496 176.835 177.300 0.052 0.000 1.195 46 P CA -0.383 62.740 63.100 0.038 0.000 0.768 46 P CB 0.746 32.451 31.700 0.008 0.000 0.838 47 V N 3.583 123.521 119.914 0.039 0.000 2.555 47 V HA 0.292 4.409 4.120 -0.005 0.000 0.302 47 V C 0.357 176.476 176.094 0.041 0.000 1.038 47 V CA -0.764 61.586 62.300 0.084 0.000 0.887 47 V CB 1.700 33.671 31.823 0.247 0.000 0.991 47 V HN 0.581 nan 8.190 nan 0.000 0.434 48 N N 4.356 123.078 118.700 0.037 0.000 2.455 48 N HA 0.292 5.028 4.740 -0.005 0.000 0.280 48 N C -1.211 174.290 175.510 -0.015 0.000 1.055 48 N CA -0.541 52.525 53.050 0.026 0.000 0.961 48 N CB 1.058 39.561 38.487 0.025 0.000 1.121 48 N HN 0.425 nan 8.380 nan 0.000 0.476 49 I N 6.176 126.723 120.570 -0.038 0.000 2.312 49 I HA 0.244 4.411 4.170 -0.005 0.000 0.290 49 I C -1.287 174.833 176.117 0.005 0.000 1.008 49 I CA -2.339 58.877 61.300 -0.138 0.000 1.226 49 I CB 1.238 39.042 38.000 -0.328 0.000 1.371 49 I HN 0.461 nan 8.210 nan 0.000 0.468 50 P HA -0.041 nan 4.420 nan 0.000 0.222 50 P C 0.059 177.420 177.300 0.103 0.000 1.153 50 P CA 0.811 63.961 63.100 0.083 0.000 0.798 50 P CB 0.521 32.277 31.700 0.093 0.000 0.796 51 S N -2.461 113.338 115.700 0.165 0.000 2.537 51 S HA 0.421 4.888 4.470 -0.005 0.000 0.271 51 S C -0.559 174.168 174.600 0.211 0.000 1.148 51 S CA -0.716 57.572 58.200 0.147 0.000 0.868 51 S CB 1.167 64.432 63.200 0.109 0.000 1.115 51 S HN -0.117 nan 8.310 nan 0.000 0.461 52 S N 1.281 117.069 115.700 0.147 0.000 2.549 52 S HA 0.726 5.193 4.470 -0.005 0.000 0.283 52 S C 0.784 175.476 174.600 0.152 0.000 1.320 52 S CA 0.531 58.827 58.200 0.160 0.000 1.058 52 S CB 0.371 63.630 63.200 0.098 0.000 0.882 52 S HN 1.588 nan 8.310 nan 0.000 0.498 53 G N 1.434 110.351 108.800 0.196 0.000 2.356 53 G HA2 0.231 4.188 3.960 -0.005 0.000 0.266 53 G HA3 0.231 4.188 3.960 -0.005 0.000 0.266 53 G C -0.922 174.019 174.900 0.069 0.000 1.312 53 G CA -0.627 44.519 45.100 0.076 0.000 0.922 53 G HN 0.682 nan 8.290 nan 0.000 0.480 54 S N -0.509 115.121 115.700 -0.117 0.000 2.523 54 S HA 0.721 5.188 4.470 -0.005 0.000 0.275 54 S C -1.124 173.234 174.600 -0.403 0.000 1.281 54 S CA -0.291 57.835 58.200 -0.125 0.000 1.050 54 S CB 0.030 63.162 63.200 -0.112 0.000 0.937 54 S HN 0.471 nan 8.310 nan 0.000 0.492 55 Y N 2.781 123.054 120.300 -0.045 0.000 2.499 55 Y HA 0.538 5.084 4.550 -0.005 0.000 0.347 55 Y C -0.308 175.536 175.900 -0.092 0.000 0.987 55 Y CA -0.984 57.078 58.100 -0.063 0.000 1.044 55 Y CB 1.491 39.911 38.460 -0.067 0.000 1.245 55 Y HN 0.556 nan 8.280 nan 0.000 0.461 56 L N 4.833 126.069 121.223 0.022 0.000 2.264 56 L HA 0.544 4.881 4.340 -0.005 0.000 0.289 56 L C -1.276 175.546 176.870 -0.079 0.000 1.044 56 L CA -0.305 54.517 54.840 -0.031 0.000 0.807 56 L CB 0.165 42.209 42.059 -0.026 0.000 1.192 56 L HN 0.373 nan 8.230 nan 0.000 0.425 57 I N 4.549 125.031 120.570 -0.148 0.000 2.354 57 I HA 0.412 4.579 4.170 -0.005 0.000 0.292 57 I C -0.012 175.909 176.117 -0.326 0.000 0.989 57 I CA -0.391 60.698 61.300 -0.353 0.000 1.188 57 I CB 1.142 38.790 38.000 -0.588 0.000 1.342 57 I HN 0.652 nan 8.210 nan 0.000 0.457 58 E N 5.621 125.563 120.200 -0.430 0.000 2.195 58 E HA 0.581 4.928 4.350 -0.005 0.000 0.271 58 E C -1.660 174.606 176.600 -0.557 0.000 0.923 58 E CA -0.627 55.608 56.400 -0.275 0.000 0.790 58 E CB 2.214 31.920 29.700 0.010 0.000 1.155 58 E HN 0.362 nan 8.360 nan 0.000 0.402 59 Y N 0.552 120.781 120.300 -0.118 0.000 2.406 59 Y HA 0.390 4.938 4.550 -0.004 0.000 0.340 59 Y C -0.200 175.482 175.900 -0.364 0.000 0.975 59 Y CA -1.129 56.847 58.100 -0.206 0.000 1.056 59 Y CB 1.551 39.912 38.460 -0.165 0.000 1.210 59 Y HN 0.307 nan 8.280 nan 0.000 0.448 60 R N 3.013 123.187 120.500 -0.542 0.000 2.198 60 R HA 0.659 4.996 4.340 -0.005 0.000 0.339 60 R C -1.467 174.833 176.300 -0.001 0.000 1.020 60 R CA -0.623 55.089 56.100 -0.647 0.000 0.864 60 R CB 0.107 29.322 30.300 -1.808 0.000 1.105 60 R HN 0.599 nan 8.270 nan 0.000 0.463 61 V N 0.718 120.768 119.914 0.227 0.000 3.001 61 V HA 1.027 5.144 4.120 -0.005 0.000 0.314 61 V C -0.799 175.313 176.094 0.030 0.000 1.099 61 V CA -0.917 61.557 62.300 0.290 0.000 0.989 61 V CB 1.978 33.857 31.823 0.093 0.000 1.040 61 V HN 0.769 nan 8.190 nan 0.000 0.434 62 A N 1.571 124.194 122.820 -0.328 0.000 2.475 62 A HA 0.946 5.262 4.320 -0.005 0.000 0.301 62 A C -0.523 176.903 177.584 -0.265 0.000 1.059 62 A CA -0.183 51.480 52.037 -0.622 0.000 0.710 62 A CB 1.956 20.067 19.000 -1.482 0.000 1.288 62 A HN 1.871 nan 8.150 nan 0.000 0.408 63 S N 0.257 115.758 115.700 -0.332 0.000 2.626 63 S HA 0.328 4.795 4.470 -0.005 0.000 0.275 63 S C 0.334 174.542 174.600 -0.654 0.000 1.175 63 S CA -0.211 57.756 58.200 -0.388 0.000 0.982 63 S CB 1.672 64.769 63.200 -0.172 0.000 1.093 63 S HN 0.894 nan 8.310 nan 0.000 0.472 64 Q N 3.685 122.736 119.800 -1.249 0.000 2.020 64 Q HA 0.042 4.379 4.340 -0.005 0.000 0.202 64 Q C 0.915 176.584 176.000 -0.552 0.000 0.982 64 Q CA 2.337 57.514 55.803 -1.044 0.000 0.838 64 Q CB 0.022 27.851 28.738 -1.516 0.000 0.899 64 Q HN 0.720 nan 8.270 nan 0.000 0.423 65 N N -0.995 117.432 118.700 -0.456 0.000 2.181 65 N HA 0.223 4.960 4.740 -0.005 0.000 0.207 65 N C 0.115 175.527 175.510 -0.163 0.000 1.182 65 N CA 0.788 53.694 53.050 -0.241 0.000 0.893 65 N CB 1.328 39.718 38.487 -0.162 0.000 1.032 65 N HN 0.355 nan 8.380 nan 0.000 0.513 66 G N 0.340 109.039 108.800 -0.169 0.000 2.741 66 G HA2 0.009 3.966 3.960 -0.005 0.000 0.222 66 G HA3 0.009 3.966 3.960 -0.005 0.000 0.222 66 G C 0.604 175.473 174.900 -0.051 0.000 1.364 66 G CA 0.025 45.059 45.100 -0.110 0.000 0.866 66 G HN 0.803 nan 8.290 nan 0.000 0.555 67 G N -2.140 106.629 108.800 -0.051 0.000 2.195 67 G HA2 0.286 4.243 3.960 -0.005 0.000 0.246 67 G HA3 0.286 4.243 3.960 -0.005 0.000 0.246 67 G C 1.584 176.485 174.900 0.001 0.000 0.984 67 G CA 1.119 46.208 45.100 -0.020 0.000 0.633 67 G HN 2.486 nan 8.290 nan 0.000 0.525 68 G N -0.196 108.598 108.800 -0.010 0.000 2.537 68 G HA2 0.757 4.714 3.960 -0.005 0.000 0.273 68 G HA3 0.757 4.714 3.960 -0.005 0.000 0.273 68 G C 0.147 174.899 174.900 -0.247 0.000 1.189 68 G CA 0.934 46.031 45.100 -0.005 0.000 0.881 68 G HN 1.780 nan 8.290 nan 0.000 0.535 69 S N -1.050 114.509 115.700 -0.235 0.000 2.567 69 S HA 0.667 5.134 4.470 -0.005 0.000 0.270 69 S C -1.110 173.360 174.600 -0.216 0.000 1.152 69 S CA -0.799 57.217 58.200 -0.307 0.000 0.835 69 S CB 1.521 64.633 63.200 -0.148 0.000 1.115 69 S HN 1.615 nan 8.310 nan 0.000 0.459 70 L N -1.626 119.421 121.223 -0.293 0.000 2.359 70 L HA 0.995 5.332 4.340 -0.005 0.000 0.256 70 L C -0.835 176.005 176.870 -0.050 0.000 1.026 70 L CA -0.557 54.221 54.840 -0.103 0.000 0.828 70 L CB 1.571 43.518 42.059 -0.187 0.000 1.406 70 L HN 0.663 nan 8.230 nan 0.000 0.413 71 T N 1.880 116.488 114.554 0.090 0.000 2.792 71 T HA 0.551 4.898 4.350 -0.005 0.000 0.280 71 T C -1.179 173.677 174.700 0.260 0.000 0.990 71 T CA 0.097 62.281 62.100 0.141 0.000 0.960 71 T CB 0.713 69.644 68.868 0.104 0.000 0.939 71 T HN 0.496 nan 8.240 nan 0.000 0.439 72 F N 4.752 124.796 119.950 0.157 0.000 2.410 72 F HA 0.575 5.098 4.527 -0.007 0.000 0.349 72 F C 0.399 176.229 175.800 0.050 0.000 1.117 72 F CA -0.922 57.212 58.000 0.223 0.000 1.104 72 F CB 0.525 39.761 39.000 0.393 0.000 1.122 72 F HN 0.738 nan 8.300 nan 0.000 0.483 73 E N 3.188 123.062 120.200 -0.544 0.000 2.425 73 E HA 0.348 4.695 4.350 -0.005 0.000 0.272 73 E C -1.504 174.798 176.600 -0.497 0.000 1.061 73 E CA -1.115 54.842 56.400 -0.738 0.000 0.877 73 E CB 1.091 30.609 29.700 -0.302 0.000 1.590 73 E HN 0.313 nan 8.360 nan 0.000 0.462 74 E N 0.237 120.250 120.200 -0.312 0.000 2.313 74 E HA 0.410 4.757 4.350 -0.005 0.000 0.272 74 E C -0.385 176.170 176.600 -0.075 0.000 1.038 74 E CA -0.394 55.968 56.400 -0.063 0.000 0.863 74 E CB 1.467 31.142 29.700 -0.042 0.000 1.060 74 E HN 0.590 nan 8.360 nan 0.000 0.402 75 A N 1.154 123.957 122.820 -0.028 0.000 2.566 75 A HA 0.337 4.654 4.320 -0.005 0.000 0.245 75 A C 1.286 178.790 177.584 -0.133 0.000 1.056 75 A CA 1.128 53.128 52.037 -0.062 0.000 0.757 75 A CB -0.538 18.452 19.000 -0.016 0.000 0.979 75 A HN 0.788 nan 8.150 nan 0.000 0.508 76 G N 1.083 109.749 108.800 -0.223 0.000 2.284 76 G HA2 0.191 4.148 3.960 -0.005 0.000 0.216 76 G HA3 0.191 4.148 3.960 -0.005 0.000 0.216 76 G C 1.501 176.277 174.900 -0.207 0.000 1.009 76 G CA 0.908 45.870 45.100 -0.229 0.000 0.625 76 G HN 2.756 nan 8.290 nan 0.000 0.501 77 G N -1.137 107.560 108.800 -0.172 0.000 2.296 77 G HA2 0.467 4.424 3.960 -0.005 0.000 0.188 77 G HA3 0.467 4.424 3.960 -0.005 0.000 0.188 77 G C 0.374 175.208 174.900 -0.110 0.000 1.000 77 G CA 1.148 46.163 45.100 -0.142 0.000 0.672 77 G HN 2.437 nan 8.290 nan 0.000 0.483 78 A N 0.400 123.159 122.820 -0.101 0.000 2.547 78 A HA 0.838 5.155 4.320 -0.005 0.000 0.297 78 A C -2.821 174.733 177.584 -0.050 0.000 1.056 78 A CA -0.788 51.206 52.037 -0.071 0.000 0.688 78 A CB 1.699 20.670 19.000 -0.048 0.000 1.282 78 A HN 0.321 nan 8.150 nan 0.000 0.400 79 P HA 0.389 nan 4.420 nan 0.000 0.274 79 P C -0.406 176.840 177.300 -0.091 0.000 1.231 79 P CA -0.132 62.983 63.100 0.024 0.000 0.790 79 P CB 0.860 32.639 31.700 0.132 0.000 0.951 80 V N 3.624 123.499 119.914 -0.065 0.000 2.498 80 V HA 0.050 4.166 4.120 -0.005 0.000 0.279 80 V C 1.467 177.575 176.094 0.023 0.000 1.048 80 V CA -0.036 62.185 62.300 -0.131 0.000 0.967 80 V CB 0.392 32.201 31.823 -0.023 0.000 0.988 80 V HN 0.631 nan 8.190 nan 0.000 0.473 81 H N 2.900 122.032 119.070 0.103 0.000 2.439 81 H HA 0.436 4.988 4.556 -0.006 0.000 0.299 81 H C 0.898 176.349 175.328 0.205 0.000 1.033 81 H CA 0.787 56.931 56.048 0.160 0.000 1.348 81 H CB 0.598 30.477 29.762 0.195 0.000 1.449 81 H HN 0.751 nan 8.280 nan 0.000 0.544 82 G N -0.152 108.867 108.800 0.366 0.000 2.466 82 G HA2 0.414 4.371 3.960 -0.005 0.000 0.291 82 G HA3 0.414 4.371 3.960 -0.005 0.000 0.291 82 G C -1.059 174.087 174.900 0.411 0.000 1.460 82 G CA -0.269 45.061 45.100 0.383 0.000 0.791 82 G HN 0.335 nan 8.290 nan 0.000 0.505 83 T N -1.952 112.781 114.554 0.298 0.000 2.916 83 T HA 0.828 5.175 4.350 -0.005 0.000 0.292 83 T C -0.678 173.960 174.700 -0.102 0.000 1.055 83 T CA -0.811 61.338 62.100 0.081 0.000 1.009 83 T CB 2.160 71.052 68.868 0.040 0.000 1.118 83 T HN 1.251 nan 8.240 nan 0.000 0.497 84 I N 0.661 121.051 120.570 -0.299 0.000 2.722 84 I HA 0.633 4.800 4.170 -0.005 0.000 0.292 84 I C -0.858 175.030 176.117 -0.381 0.000 1.267 84 I CA -1.116 59.933 61.300 -0.417 0.000 1.036 84 I CB 1.810 39.349 38.000 -0.769 0.000 1.281 84 I HN 1.103 nan 8.210 nan 0.000 0.423 85 A N 7.440 130.088 122.820 -0.287 0.000 2.363 85 A HA 0.667 4.984 4.320 -0.005 0.000 0.270 85 A C -0.698 176.683 177.584 -0.339 0.000 1.121 85 A CA -0.193 51.680 52.037 -0.273 0.000 0.800 85 A CB 0.250 19.146 19.000 -0.172 0.000 1.052 85 A HN 0.591 nan 8.150 nan 0.000 0.493 86 I N 4.677 125.008 120.570 -0.399 0.000 2.312 86 I HA 0.311 4.478 4.170 -0.005 0.000 0.290 86 I C -1.831 174.136 176.117 -0.249 0.000 1.008 86 I CA -1.818 59.237 61.300 -0.409 0.000 1.226 86 I CB 1.797 39.388 38.000 -0.681 0.000 1.371 86 I HN 0.523 nan 8.210 nan 0.000 0.468 87 P HA 0.228 nan 4.420 nan 0.000 0.276 87 P C -0.657 176.554 177.300 -0.148 0.000 1.252 87 P CA -0.512 62.501 63.100 -0.145 0.000 0.802 87 P CB 0.901 32.529 31.700 -0.120 0.000 1.035 88 A N 1.328 124.063 122.820 -0.141 0.000 2.477 88 A HA 0.320 4.637 4.320 -0.005 0.000 0.246 88 A C 1.287 178.771 177.584 -0.167 0.000 1.078 88 A CA 0.452 52.386 52.037 -0.172 0.000 0.770 88 A CB -0.606 18.298 19.000 -0.159 0.000 1.011 88 A HN 0.668 nan 8.150 nan 0.000 0.494 89 T N -0.946 113.483 114.554 -0.208 0.000 3.010 89 T HA 0.448 4.795 4.350 -0.005 0.000 0.257 89 T C 1.240 175.825 174.700 -0.192 0.000 1.020 89 T CA 0.977 62.966 62.100 -0.186 0.000 0.938 89 T CB 0.178 68.918 68.868 -0.214 0.000 1.049 89 T HN 2.373 nan 8.240 nan 0.000 0.522 90 G N 0.062 108.724 108.800 -0.230 0.000 2.175 90 G HA2 0.224 4.181 3.960 -0.005 0.000 0.244 90 G HA3 0.224 4.181 3.960 -0.005 0.000 0.244 90 G C 0.410 175.161 174.900 -0.247 0.000 0.982 90 G CA -0.384 44.590 45.100 -0.210 0.000 0.641 90 G HN 1.549 nan 8.290 nan 0.000 0.527 91 G N -2.664 105.933 108.800 -0.338 0.000 2.519 91 G HA2 0.421 4.378 3.960 -0.005 0.000 0.292 91 G HA3 0.421 4.378 3.960 -0.005 0.000 0.292 91 G C 0.155 174.814 174.900 -0.401 0.000 1.507 91 G CA 0.071 44.965 45.100 -0.344 0.000 0.806 91 G HN 0.328 nan 8.290 nan 0.000 0.523 92 W N -0.411 120.761 121.300 -0.214 0.000 2.525 92 W HA 0.104 4.760 4.660 -0.006 0.000 0.259 92 W C 1.737 178.027 176.519 -0.382 0.000 1.253 92 W CA 0.451 57.632 57.345 -0.273 0.000 1.262 92 W CB 0.498 29.850 29.460 -0.180 0.000 1.122 92 W HN 0.308 nan 8.180 nan 0.000 0.607 93 Q N -0.332 119.407 119.800 -0.101 0.000 2.129 93 Q HA 0.157 4.494 4.340 -0.005 0.000 0.274 93 Q C -0.472 175.405 176.000 -0.204 0.000 0.854 93 Q CA 0.297 56.036 55.803 -0.107 0.000 1.123 93 Q CB 0.875 29.758 28.738 0.242 0.000 1.226 93 Q HN -0.113 nan 8.270 nan 0.000 0.454 94 T N 0.987 115.298 114.554 -0.405 0.000 2.801 94 T HA 0.366 4.713 4.350 -0.005 0.000 0.306 94 T C -0.611 173.858 174.700 -0.384 0.000 1.020 94 T CA -0.311 61.642 62.100 -0.245 0.000 0.948 94 T CB 0.263 69.028 68.868 -0.172 0.000 0.962 94 T HN 0.105 nan 8.240 nan 0.000 0.465 95 W N 1.730 123.031 121.300 0.003 0.000 2.512 95 W HA 0.646 5.306 4.660 0.000 0.000 0.335 95 W C 0.676 177.178 176.519 -0.028 0.000 1.088 95 W CA -0.484 56.852 57.345 -0.015 0.000 1.236 95 W CB 1.520 30.974 29.460 -0.009 0.000 1.307 95 W HN 0.408 nan 8.180 nan 0.000 0.567 96 T N 0.642 115.305 114.554 0.182 0.000 2.843 96 T HA 0.524 4.870 4.350 -0.005 0.000 0.302 96 T C -1.059 173.668 174.700 0.045 0.000 1.232 96 T CA -0.537 61.615 62.100 0.086 0.000 1.009 96 T CB 1.192 70.071 68.868 0.018 0.000 1.254 96 T HN 0.214 nan 8.240 nan 0.000 0.504 97 T N 3.497 118.065 114.554 0.023 0.000 2.771 97 T HA 0.635 4.982 4.350 -0.005 0.000 0.281 97 T C 0.051 174.755 174.700 0.008 0.000 0.982 97 T CA -0.514 61.577 62.100 -0.015 0.000 0.978 97 T CB 0.040 68.933 68.868 0.042 0.000 0.930 97 T HN 0.611 nan 8.240 nan 0.000 0.447 98 I N 1.278 121.854 120.570 0.010 0.000 2.863 98 I HA 0.827 4.993 4.170 -0.005 0.000 0.311 98 I C -0.653 175.519 176.117 0.092 0.000 1.026 98 I CA -1.242 60.073 61.300 0.025 0.000 1.077 98 I CB 1.951 39.931 38.000 -0.034 0.000 1.262 98 I HN 0.651 nan 8.210 nan 0.000 0.461 99 Q N 2.270 122.125 119.800 0.092 0.000 2.435 99 Q HA 0.597 4.934 4.340 -0.005 0.000 0.282 99 Q C -1.736 174.394 176.000 0.216 0.000 1.020 99 Q CA -0.932 54.960 55.803 0.147 0.000 0.820 99 Q CB 2.382 31.167 28.738 0.079 0.000 1.436 99 Q HN 1.016 nan 8.270 nan 0.000 0.395 100 H N -1.853 117.254 119.070 0.063 0.000 2.990 100 H HA 0.745 5.297 4.556 -0.006 0.000 0.336 100 H C -1.260 174.096 175.328 0.046 0.000 1.306 100 H CA -0.835 55.247 56.048 0.057 0.000 1.118 100 H CB 2.120 31.929 29.762 0.079 0.000 1.856 100 H HN 0.877 nan 8.280 nan 0.000 0.538 101 T N 0.003 114.528 114.554 -0.048 0.000 2.895 101 T HA 0.596 4.943 4.350 -0.005 0.000 0.283 101 T C 0.009 174.605 174.700 -0.172 0.000 1.014 101 T CA -0.270 61.761 62.100 -0.114 0.000 1.037 101 T CB 1.500 70.347 68.868 -0.034 0.000 1.006 101 T HN 0.940 nan 8.240 nan 0.000 0.468 102 V N -0.169 119.691 119.914 -0.090 0.000 3.114 102 V HA 0.637 4.754 4.120 -0.005 0.000 0.308 102 V C -0.619 175.528 176.094 0.089 0.000 1.168 102 V CA -1.294 61.014 62.300 0.013 0.000 1.015 102 V CB 1.990 33.868 31.823 0.091 0.000 1.050 102 V HN 1.089 nan 8.190 nan 0.000 0.433 103 N N 1.872 120.634 118.700 0.104 0.000 2.499 103 N HA 0.537 5.274 4.740 -0.005 0.000 0.281 103 N C -1.362 174.211 175.510 0.105 0.000 1.098 103 N CA -0.393 52.728 53.050 0.118 0.000 0.979 103 N CB 1.123 39.666 38.487 0.093 0.000 1.121 103 N HN 0.750 nan 8.380 nan 0.000 0.466 104 L N 1.906 123.218 121.223 0.149 0.000 2.386 104 L HA 0.293 4.630 4.340 -0.005 0.000 0.271 104 L C 0.389 177.332 176.870 0.121 0.000 0.993 104 L CA -0.931 53.932 54.840 0.037 0.000 0.819 104 L CB 2.015 43.949 42.059 -0.209 0.000 1.294 104 L HN 0.573 nan 8.230 nan 0.000 0.414 105 S N 1.556 117.350 115.700 0.156 0.000 2.580 105 S HA 0.616 5.083 4.470 -0.005 0.000 0.274 105 S C 0.242 174.962 174.600 0.200 0.000 1.329 105 S CA -0.698 57.589 58.200 0.145 0.000 1.036 105 S CB 1.525 64.769 63.200 0.073 0.000 0.919 105 S HN 0.699 nan 8.310 nan 0.000 0.515 106 A N 2.125 125.020 122.820 0.125 0.000 2.483 106 A HA 0.640 4.957 4.320 -0.005 0.000 0.238 106 A C 1.148 178.787 177.584 0.092 0.000 1.070 106 A CA 0.379 52.478 52.037 0.104 0.000 0.770 106 A CB -1.002 18.043 19.000 0.075 0.000 1.008 106 A HN 2.389 nan 8.150 nan 0.000 0.497 107 G N -0.337 108.517 108.800 0.090 0.000 2.318 107 G HA2 0.290 4.247 3.960 -0.005 0.000 0.367 107 G HA3 0.290 4.247 3.960 -0.005 0.000 0.367 107 G C -0.021 174.942 174.900 0.105 0.000 1.260 107 G CA 0.002 45.135 45.100 0.054 0.000 1.055 107 G HN 1.821 nan 8.290 nan 0.000 0.484 108 S N 0.010 115.717 115.700 0.012 0.000 2.513 108 S HA 0.642 5.109 4.470 -0.005 0.000 0.276 108 S C -0.024 174.521 174.600 -0.092 0.000 1.254 108 S CA -0.311 57.889 58.200 -0.001 0.000 1.053 108 S CB 0.047 63.225 63.200 -0.037 0.000 0.958 108 S HN 0.628 nan 8.310 nan 0.000 0.491 109 H N 3.135 122.035 119.070 -0.283 0.000 2.621 109 H HA 0.354 4.906 4.556 -0.006 0.000 0.360 109 H C -0.665 174.349 175.328 -0.522 0.000 1.163 109 H CA -0.773 54.967 56.048 -0.513 0.000 1.194 109 H CB 1.622 30.767 29.762 -1.028 0.000 1.649 109 H HN 0.596 nan 8.280 nan 0.000 0.532 110 Q N 2.591 122.186 119.800 -0.342 0.000 2.401 110 Q HA 0.259 4.596 4.340 -0.005 0.000 0.260 110 Q C -0.969 174.958 176.000 -0.123 0.000 1.034 110 Q CA -0.398 55.303 55.803 -0.169 0.000 0.737 110 Q CB 1.250 29.944 28.738 -0.073 0.000 1.227 110 Q HN 0.384 nan 8.270 nan 0.000 0.488 111 F N 0.295 120.376 119.950 0.219 0.000 2.370 111 F HA 0.683 5.205 4.527 -0.008 0.000 0.324 111 F C 1.204 177.171 175.800 0.279 0.000 1.116 111 F CA -0.369 57.750 58.000 0.199 0.000 1.123 111 F CB 1.275 40.455 39.000 0.300 0.000 1.238 111 F HN 0.439 nan 8.300 nan 0.000 0.536 112 G N 1.403 110.446 108.800 0.404 0.000 2.690 112 G HA2 0.711 4.668 3.960 -0.005 0.000 0.293 112 G HA3 0.711 4.668 3.960 -0.005 0.000 0.293 112 G C -1.852 173.284 174.900 0.392 0.000 1.399 112 G CA -0.680 44.632 45.100 0.353 0.000 0.890 112 G HN 0.529 nan 8.290 nan 0.000 0.485 113 I N 0.523 121.365 120.570 0.454 0.000 2.498 113 I HA 0.411 4.578 4.170 -0.005 0.000 0.290 113 I C -0.598 175.744 176.117 0.374 0.000 1.032 113 I CA -0.968 60.607 61.300 0.459 0.000 1.073 113 I CB 2.585 40.935 38.000 0.582 0.000 1.251 113 I HN 0.360 nan 8.210 nan 0.000 0.426 114 K N 5.490 126.069 120.400 0.299 0.000 2.244 114 K HA 0.737 5.054 4.320 -0.005 0.000 0.260 114 K C -0.814 175.963 176.600 0.295 0.000 0.951 114 K CA -0.343 56.112 56.287 0.281 0.000 0.826 114 K CB 1.816 34.418 32.500 0.170 0.000 1.108 114 K HN 0.618 nan 8.250 nan 0.000 0.433 115 A N 4.279 127.290 122.820 0.319 0.000 2.354 115 A HA 0.248 4.565 4.320 -0.005 0.000 0.281 115 A C 0.031 177.765 177.584 0.249 0.000 1.174 115 A CA -0.464 51.798 52.037 0.375 0.000 0.828 115 A CB 0.023 19.214 19.000 0.319 0.000 1.099 115 A HN 0.912 nan 8.150 nan 0.000 0.516 116 N N 1.106 119.933 118.700 0.212 0.000 2.409 116 N HA 0.176 4.913 4.740 -0.005 0.000 0.174 116 N C 0.283 175.874 175.510 0.135 0.000 1.037 116 N CA 1.193 54.323 53.050 0.134 0.000 0.898 116 N CB 0.334 38.869 38.487 0.080 0.000 1.010 116 N HN 0.788 nan 8.380 nan 0.000 0.445 117 A N -0.250 122.688 122.820 0.197 0.000 2.547 117 A HA 0.690 5.007 4.320 -0.005 0.000 0.297 117 A C 0.115 177.914 177.584 0.358 0.000 1.056 117 A CA -0.490 51.664 52.037 0.194 0.000 0.688 117 A CB 1.182 20.255 19.000 0.122 0.000 1.282 117 A HN 0.110 nan 8.150 nan 0.000 0.400 118 G N -0.457 108.490 108.800 0.246 0.000 2.531 118 G HA2 0.590 4.547 3.960 -0.005 0.000 0.281 118 G HA3 0.590 4.547 3.960 -0.005 0.000 0.281 118 G C 0.965 176.042 174.900 0.295 0.000 1.382 118 G CA -0.235 44.975 45.100 0.183 0.000 1.045 118 G HN 2.430 nan 8.290 nan 0.000 0.533 119 G N -1.782 107.114 108.800 0.161 0.000 2.142 119 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.225 119 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.225 119 G C 0.044 175.228 174.900 0.474 0.000 1.015 119 G CA 0.545 45.846 45.100 0.334 0.000 0.716 119 G HN 1.379 nan 8.290 nan 0.000 0.508 120 W N -0.817 120.615 121.300 0.220 0.000 3.075 120 W HA 0.767 5.423 4.660 -0.007 0.000 0.334 120 W C -0.974 175.638 176.519 0.155 0.000 1.243 120 W CA -1.540 55.908 57.345 0.171 0.000 1.170 120 W CB 0.443 29.916 29.460 0.021 0.000 1.452 120 W HN -0.042 nan 8.180 nan 0.000 0.572 121 N N 1.106 119.993 118.700 0.313 0.000 2.335 121 N HA 0.686 5.423 4.740 -0.005 0.000 0.304 121 N C -1.686 174.108 175.510 0.472 0.000 1.135 121 N CA -0.695 52.481 53.050 0.209 0.000 0.817 121 N CB 2.425 41.014 38.487 0.169 0.000 1.294 121 N HN 0.462 nan 8.380 nan 0.000 0.497 122 L N 1.798 123.297 121.223 0.460 0.000 2.406 122 L HA 0.470 4.807 4.340 -0.005 0.000 0.272 122 L C 0.409 177.470 176.870 0.318 0.000 0.980 122 L CA -0.315 54.816 54.840 0.486 0.000 0.831 122 L CB 1.657 44.006 42.059 0.484 0.000 1.253 122 L HN 0.472 nan 8.230 nan 0.000 0.406 123 N N 4.338 123.091 118.700 0.088 0.000 2.428 123 N HA 0.181 4.918 4.740 -0.005 0.000 0.181 123 N C -0.925 174.611 175.510 0.044 0.000 1.028 123 N CA 1.053 53.999 53.050 -0.173 0.000 0.877 123 N CB 0.480 38.516 38.487 -0.753 0.000 1.064 123 N HN 0.608 nan 8.380 nan 0.000 0.434 124 W N -0.606 120.717 121.300 0.038 0.000 3.005 124 W HA 0.496 5.157 4.660 0.002 0.000 0.343 124 W C -1.766 174.753 176.519 0.000 0.000 1.243 124 W CA -0.826 56.520 57.345 0.001 0.000 1.186 124 W CB 0.163 29.588 29.460 -0.060 0.000 1.453 124 W HN -0.317 nan 8.180 nan 0.000 0.575 125 I N 1.790 122.561 120.570 0.334 0.000 2.689 125 I HA 0.598 4.765 4.170 -0.005 0.000 0.299 125 I C -0.326 175.860 176.117 0.115 0.000 1.059 125 I CA -1.003 60.344 61.300 0.078 0.000 1.055 125 I CB 2.313 40.232 38.000 -0.135 0.000 1.243 125 I HN 0.449 nan 8.210 nan 0.000 0.425 126 R N 4.990 125.477 120.500 -0.022 0.000 2.574 126 R HA 0.711 5.048 4.340 -0.005 0.000 0.288 126 R C -1.772 174.416 176.300 -0.186 0.000 1.004 126 R CA -0.511 55.547 56.100 -0.069 0.000 0.895 126 R CB 1.517 31.818 30.300 0.001 0.000 1.191 126 R HN 0.619 nan 8.270 nan 0.000 0.444 127 I N 4.022 124.494 120.570 -0.162 0.000 2.354 127 I HA 0.367 4.534 4.170 -0.005 0.000 0.292 127 I C -0.405 175.693 176.117 -0.031 0.000 0.989 127 I CA -0.795 60.418 61.300 -0.144 0.000 1.188 127 I CB 1.659 39.557 38.000 -0.169 0.000 1.342 127 I HN 0.515 nan 8.210 nan 0.000 0.457 128 N N 5.852 124.568 118.700 0.026 0.000 2.240 128 N HA 0.400 5.137 4.740 -0.005 0.000 0.302 128 N C -0.975 174.611 175.510 0.126 0.000 1.106 128 N CA -0.956 52.127 53.050 0.055 0.000 0.778 128 N CB 2.484 40.971 38.487 -0.000 0.000 1.431 128 N HN 0.430 nan 8.380 nan 0.000 0.479 129 K N 0.103 120.545 120.400 0.070 0.000 2.219 129 K HA 0.129 4.446 4.320 -0.005 0.000 0.258 129 K C 1.128 177.639 176.600 -0.148 0.000 1.008 129 K CA 0.089 56.313 56.287 -0.105 0.000 0.928 129 K CB 0.642 33.101 32.500 -0.068 0.000 0.983 129 K HN 0.671 nan 8.250 nan 0.000 0.484 130 T N -3.201 111.204 114.554 -0.248 0.000 3.000 130 T HA 0.150 4.497 4.350 -0.005 0.000 0.248 130 T C 0.752 175.373 174.700 -0.132 0.000 1.034 130 T CA 0.412 62.414 62.100 -0.162 0.000 1.060 130 T CB -0.110 68.654 68.868 -0.175 0.000 0.983 130 T HN 0.836 nan 8.240 nan 0.000 0.482 131 H N 0.000 118.979 119.070 -0.152 0.000 2.539 131 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 131 H CA 0.000 nan 56.048 nan 0.000 1.023 131 H CB 0.000 nan 29.762 nan 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496