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 1uz0_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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 V N 4.321 124.224 119.914 -0.019 0.000 2.470 2 V HA 0.200 4.277 4.120 -0.071 0.000 0.276 2 V C 1.352 177.448 176.094 0.004 0.000 1.040 2 V CA -0.217 62.072 62.300 -0.018 0.000 1.008 2 V CB 0.379 32.171 31.823 -0.051 0.000 0.990 2 V HN 0.693 nan 8.190 nan 0.000 0.477 3 I N 3.299 123.887 120.570 0.031 0.000 2.339 3 I HA 0.231 4.358 4.170 -0.071 0.000 0.245 3 I C 1.012 177.142 176.117 0.022 0.000 1.096 3 I CA 1.254 62.581 61.300 0.045 0.000 1.408 3 I CB -0.452 37.595 38.000 0.078 0.000 1.092 3 I HN 0.729 nan 8.210 nan 0.000 0.423 4 A N -0.216 122.606 122.820 0.002 0.000 2.594 4 A HA 0.594 4.871 4.320 -0.071 0.000 0.296 4 A C -0.632 176.923 177.584 -0.050 0.000 1.061 4 A CA -0.384 51.648 52.037 -0.010 0.000 0.689 4 A CB 0.845 19.866 19.000 0.035 0.000 1.280 4 A HN 0.037 nan 8.150 nan 0.000 0.406 5 T N 2.273 116.779 114.554 -0.080 0.000 2.756 5 T HA 0.552 4.859 4.350 -0.071 0.000 0.290 5 T C -0.315 174.351 174.700 -0.056 0.000 0.985 5 T CA 0.148 62.176 62.100 -0.121 0.000 0.955 5 T CB 0.038 68.751 68.868 -0.259 0.000 0.930 5 T HN 0.407 nan 8.240 nan 0.000 0.451 6 I N 3.822 124.385 120.570 -0.013 0.000 2.330 6 I HA 0.214 4.342 4.170 -0.071 0.000 0.289 6 I C 0.354 176.519 176.117 0.080 0.000 1.001 6 I CA -0.990 60.307 61.300 -0.006 0.000 1.193 6 I CB 1.294 39.213 38.000 -0.134 0.000 1.345 6 I HN 0.323 nan 8.210 nan 0.000 0.461 7 Q N 4.387 124.261 119.800 0.123 0.000 2.311 7 Q HA 0.122 4.419 4.340 -0.071 0.000 0.272 7 Q C 1.087 177.247 176.000 0.267 0.000 1.012 7 Q CA -0.007 55.921 55.803 0.209 0.000 0.891 7 Q CB 1.355 30.187 28.738 0.158 0.000 1.201 7 Q HN 0.863 nan 8.270 nan 0.000 0.391 8 A N 4.065 127.069 122.820 0.308 0.000 1.948 8 A HA -0.223 4.054 4.320 -0.071 0.000 0.220 8 A C 1.593 179.515 177.584 0.563 0.000 1.177 8 A CA 1.821 54.113 52.037 0.425 0.000 0.636 8 A CB -0.237 18.969 19.000 0.344 0.000 0.815 8 A HN 0.794 nan 8.150 nan 0.000 0.449 9 E N 0.079 120.511 120.200 0.386 0.000 2.516 9 E HA -0.127 4.180 4.350 -0.071 0.000 0.199 9 E C -0.423 176.270 176.600 0.155 0.000 1.069 9 E CA 0.874 57.453 56.400 0.298 0.000 0.876 9 E CB -0.390 29.405 29.700 0.159 0.000 0.843 9 E HN 0.480 nan 8.360 nan 0.000 0.530 10 D N 1.810 122.385 120.400 0.292 0.000 2.434 10 D HA 0.054 4.651 4.640 -0.071 0.000 0.232 10 D C -0.092 176.389 176.300 0.302 0.000 1.166 10 D CA -0.095 54.034 54.000 0.214 0.000 0.830 10 D CB -0.649 40.286 40.800 0.225 0.000 0.960 10 D HN 0.528 nan 8.370 nan 0.000 0.497 11 H N -1.586 117.595 119.070 0.184 0.000 2.790 11 H HA 0.215 4.727 4.556 -0.073 0.000 0.358 11 H C 1.380 176.677 175.328 -0.052 0.000 1.103 11 H CA -0.126 55.826 56.048 -0.160 0.000 1.426 11 H CB 0.780 30.333 29.762 -0.349 0.000 1.424 11 H HN -0.177 nan 8.280 nan 0.000 0.599 12 S N 0.864 116.604 115.700 0.067 0.000 2.458 12 S HA 0.053 4.480 4.470 -0.071 0.000 0.223 12 S C 0.143 174.809 174.600 0.110 0.000 1.019 12 S CA 0.071 58.314 58.200 0.071 0.000 0.937 12 S CB 0.077 63.323 63.200 0.077 0.000 0.788 12 S HN 0.727 nan 8.310 nan 0.000 0.511 13 Q N 0.371 120.271 119.800 0.168 0.000 2.418 13 Q HA 0.665 4.962 4.340 -0.071 0.000 0.282 13 Q C -1.404 174.680 176.000 0.140 0.000 1.044 13 Q CA -0.653 55.274 55.803 0.206 0.000 0.813 13 Q CB 2.242 31.161 28.738 0.302 0.000 1.428 13 Q HN 0.530 nan 8.270 nan 0.000 0.402 14 Q N -0.964 118.742 119.800 -0.158 0.000 2.590 14 Q HA 0.868 5.165 4.340 -0.071 0.000 0.295 14 Q C -1.432 173.883 176.000 -1.142 0.000 0.973 14 Q CA -0.894 54.494 55.803 -0.692 0.000 0.768 14 Q CB 2.013 30.363 28.738 -0.647 0.000 1.479 14 Q HN 0.362 nan 8.270 nan 0.000 0.419 15 S N -0.549 114.249 115.700 -1.504 0.000 2.672 15 S HA 0.642 5.069 4.470 -0.071 0.000 0.291 15 S C 0.321 174.534 174.600 -0.646 0.000 1.145 15 S CA 0.320 57.870 58.200 -1.083 0.000 1.013 15 S CB 0.661 63.042 63.200 -1.366 0.000 1.017 15 S HN 1.829 nan 8.310 nan 0.000 0.487 16 G N 3.053 111.621 108.800 -0.387 0.000 2.176 16 G HA2 -0.241 3.676 3.960 -0.071 0.000 0.253 16 G HA3 -0.241 3.676 3.960 -0.071 0.000 0.253 16 G C 0.298 175.079 174.900 -0.199 0.000 0.979 16 G CA 0.703 45.655 45.100 -0.246 0.000 0.641 16 G HN 1.509 nan 8.290 nan 0.000 0.530 17 T N -3.056 111.365 114.554 -0.221 0.000 2.922 17 T HA 0.773 5.080 4.350 -0.071 0.000 0.281 17 T C -0.480 174.152 174.700 -0.113 0.000 1.005 17 T CA 0.011 62.021 62.100 -0.151 0.000 0.982 17 T CB 2.639 71.393 68.868 -0.190 0.000 1.158 17 T HN 0.677 nan 8.240 nan 0.000 0.566 18 Q N -0.318 119.457 119.800 -0.042 0.000 2.418 18 Q HA 0.390 4.687 4.340 -0.071 0.000 0.282 18 Q C -1.545 174.493 176.000 0.063 0.000 1.044 18 Q CA -0.539 55.233 55.803 -0.052 0.000 0.813 18 Q CB 2.274 30.848 28.738 -0.274 0.000 1.428 18 Q HN 0.805 nan 8.270 nan 0.000 0.402 19 Q N 1.377 121.212 119.800 0.058 0.000 2.260 19 Q HA 0.523 4.820 4.340 -0.071 0.000 0.242 19 Q C -0.680 175.372 176.000 0.087 0.000 0.932 19 Q CA -0.462 55.397 55.803 0.095 0.000 0.891 19 Q CB 1.573 30.363 28.738 0.086 0.000 1.222 19 Q HN 0.664 nan 8.270 nan 0.000 0.453 20 E N -0.171 120.096 120.200 0.111 0.000 2.430 20 E HA 0.376 4.684 4.350 -0.071 0.000 0.279 20 E C -1.223 175.439 176.600 0.102 0.000 1.003 20 E CA -0.892 55.572 56.400 0.107 0.000 0.801 20 E CB 1.084 30.870 29.700 0.143 0.000 1.313 20 E HN 0.285 nan 8.360 nan 0.000 0.459 21 T N 1.550 116.157 114.554 0.088 0.000 2.916 21 T HA 0.137 4.444 4.350 -0.071 0.000 0.303 21 T C -0.105 174.664 174.700 0.116 0.000 1.025 21 T CA 0.320 62.470 62.100 0.084 0.000 1.142 21 T CB 0.878 69.787 68.868 0.068 0.000 0.947 21 T HN 0.449 nan 8.240 nan 0.000 0.544 22 T N 1.163 115.775 114.554 0.096 0.000 2.902 22 T HA 0.409 4.716 4.350 -0.071 0.000 0.283 22 T C 1.282 176.039 174.700 0.096 0.000 1.009 22 T CA -0.672 61.501 62.100 0.122 0.000 1.051 22 T CB 0.825 69.679 68.868 -0.022 0.000 0.999 22 T HN 0.693 nan 8.240 nan 0.000 0.474 23 T N 0.582 115.241 114.554 0.175 0.000 3.105 23 T HA 0.213 4.520 4.350 -0.071 0.000 0.253 23 T C 0.503 175.269 174.700 0.109 0.000 1.047 23 T CA -0.481 61.703 62.100 0.139 0.000 0.944 23 T CB -0.096 68.873 68.868 0.169 0.000 1.016 23 T HN 0.546 nan 8.240 nan 0.000 0.544 24 D N 2.755 123.141 120.400 -0.022 0.000 2.364 24 D HA 0.056 4.653 4.640 -0.071 0.000 0.236 24 D C 0.026 176.282 176.300 -0.073 0.000 1.221 24 D CA 0.468 54.343 54.000 -0.208 0.000 0.891 24 D CB 0.683 40.951 40.800 -0.887 0.000 1.190 24 D HN 0.134 nan 8.370 nan 0.000 0.449 25 T N 1.516 116.059 114.554 -0.018 0.000 2.905 25 T HA 0.403 4.710 4.350 -0.071 0.000 0.299 25 T C 1.239 175.948 174.700 0.013 0.000 1.024 25 T CA 0.754 62.867 62.100 0.022 0.000 1.151 25 T CB 0.362 69.263 68.868 0.055 0.000 0.987 25 T HN 0.611 nan 8.240 nan 0.000 0.535 26 G N 2.087 110.892 108.800 0.010 0.000 2.241 26 G HA2 0.048 3.965 3.960 -0.071 0.000 0.244 26 G HA3 0.048 3.965 3.960 -0.071 0.000 0.244 26 G C 0.819 175.719 174.900 -0.000 0.000 0.998 26 G CA 0.222 45.323 45.100 0.002 0.000 0.621 26 G HN 1.797 nan 8.290 nan 0.000 0.519 27 G N -0.565 108.232 108.800 -0.006 0.000 2.569 27 G HA2 0.376 4.293 3.960 -0.071 0.000 0.259 27 G HA3 0.376 4.293 3.960 -0.071 0.000 0.259 27 G C 1.309 176.209 174.900 0.000 0.000 1.263 27 G CA 1.687 46.787 45.100 -0.000 0.000 0.928 27 G HN 2.769 nan 8.290 nan 0.000 0.572 28 G N -1.216 107.592 108.800 0.014 0.000 2.509 28 G HA2 0.066 3.983 3.960 -0.071 0.000 0.256 28 G HA3 0.066 3.983 3.960 -0.071 0.000 0.256 28 G C 0.034 174.953 174.900 0.031 0.000 1.152 28 G CA 1.315 46.429 45.100 0.024 0.000 0.951 28 G HN 1.523 nan 8.290 nan 0.000 0.559 29 K N 0.576 121.001 120.400 0.042 0.000 2.444 29 K HA 0.584 4.861 4.320 -0.071 0.000 0.252 29 K C -0.348 176.292 176.600 0.067 0.000 0.993 29 K CA -0.351 55.973 56.287 0.062 0.000 0.847 29 K CB 1.953 34.496 32.500 0.073 0.000 1.340 29 K HN 0.966 nan 8.250 nan 0.000 0.446 30 N N -1.910 116.856 118.700 0.110 0.000 2.380 30 N HA 0.402 5.099 4.740 -0.071 0.000 0.290 30 N C -1.274 174.340 175.510 0.174 0.000 1.236 30 N CA -0.883 52.260 53.050 0.155 0.000 0.780 30 N CB 1.462 40.108 38.487 0.266 0.000 1.438 30 N HN 0.099 nan 8.380 nan 0.000 0.491 31 V N 0.448 120.470 119.914 0.181 0.000 2.461 31 V HA 0.680 4.757 4.120 -0.071 0.000 0.275 31 V C 0.940 177.066 176.094 0.053 0.000 1.047 31 V CA 0.101 62.474 62.300 0.123 0.000 0.955 31 V CB 0.298 32.182 31.823 0.102 0.000 0.988 31 V HN 0.924 nan 8.190 nan 0.000 0.471 32 G N 2.192 111.010 108.800 0.029 0.000 3.251 32 G HA2 0.532 4.449 3.960 -0.071 0.000 0.248 32 G HA3 0.532 4.449 3.960 -0.071 0.000 0.248 32 G C -0.818 174.030 174.900 -0.086 0.000 1.320 32 G CA -0.816 44.207 45.100 -0.129 0.000 0.982 32 G HN 0.587 nan 8.290 nan 0.000 0.575 33 Y N -1.542 118.558 120.300 -0.334 0.000 3.168 33 Y HA -0.175 4.331 4.550 -0.072 0.000 0.207 33 Y C 0.543 176.269 175.900 -0.289 0.000 1.280 33 Y CA 0.135 58.053 58.100 -0.302 0.000 1.235 33 Y CB -1.954 36.368 38.460 -0.230 0.000 1.370 33 Y HN 0.280 nan 8.280 nan 0.000 0.537 34 I N 1.864 122.246 120.570 -0.313 0.000 2.325 34 I HA 0.234 4.361 4.170 -0.071 0.000 0.291 34 I C 0.269 176.236 176.117 -0.249 0.000 1.019 34 I CA -0.253 60.824 61.300 -0.371 0.000 1.302 34 I CB 0.812 38.335 38.000 -0.794 0.000 1.401 34 I HN 0.119 nan 8.210 nan 0.000 0.485 35 D N 4.996 125.318 120.400 -0.130 0.000 2.419 35 D HA 0.409 5.006 4.640 -0.071 0.000 0.234 35 D C -0.217 176.096 176.300 0.023 0.000 1.014 35 D CA -0.516 53.462 54.000 -0.036 0.000 0.919 35 D CB 2.171 42.956 40.800 -0.025 0.000 1.366 35 D HN 0.543 nan 8.370 nan 0.000 0.490 36 A N 0.160 123.020 122.820 0.066 0.000 2.591 36 A HA 0.354 4.631 4.320 -0.071 0.000 0.244 36 A C 1.423 179.056 177.584 0.081 0.000 1.031 36 A CA 1.199 53.291 52.037 0.092 0.000 0.767 36 A CB -0.594 18.453 19.000 0.078 0.000 0.942 36 A HN 0.923 nan 8.150 nan 0.000 0.514 37 G N 2.272 111.140 108.800 0.114 0.000 2.253 37 G HA2 -0.230 3.687 3.960 -0.071 0.000 0.251 37 G HA3 -0.230 3.687 3.960 -0.071 0.000 0.251 37 G C 0.077 175.080 174.900 0.171 0.000 0.998 37 G CA 0.427 45.611 45.100 0.140 0.000 0.621 37 G HN 0.875 nan 8.290 nan 0.000 0.524 38 D N 0.672 121.120 120.400 0.080 0.000 2.378 38 D HA 0.508 5.106 4.640 -0.071 0.000 0.238 38 D C 0.952 177.328 176.300 0.127 0.000 1.180 38 D CA 1.050 55.035 54.000 -0.025 0.000 0.895 38 D CB 0.293 41.022 40.800 -0.119 0.000 1.192 38 D HN 0.709 nan 8.370 nan 0.000 0.438 39 W N -0.528 120.756 121.300 -0.027 0.000 3.146 39 W HA 0.559 5.175 4.660 -0.074 0.000 0.319 39 W C -2.251 174.219 176.519 -0.080 0.000 1.258 39 W CA -0.887 56.452 57.345 -0.009 0.000 1.189 39 W CB 0.373 29.839 29.460 0.010 0.000 1.412 39 W HN 0.114 nan 8.180 nan 0.000 0.567 40 L N 2.580 124.016 121.223 0.355 0.000 2.408 40 L HA 0.545 4.842 4.340 -0.071 0.000 0.268 40 L C -0.059 176.912 176.870 0.168 0.000 0.986 40 L CA -0.665 54.221 54.840 0.077 0.000 0.820 40 L CB 2.049 44.119 42.059 0.019 0.000 1.303 40 L HN 0.461 nan 8.230 nan 0.000 0.411 41 S N 0.734 116.424 115.700 -0.017 0.000 2.482 41 S HA 0.566 4.993 4.470 -0.071 0.000 0.303 41 S C -0.731 173.624 174.600 -0.409 0.000 1.091 41 S CA -0.321 57.848 58.200 -0.051 0.000 1.057 41 S CB 0.730 64.011 63.200 0.134 0.000 1.031 41 S HN 0.464 nan 8.310 nan 0.000 0.485 42 Y N 2.819 123.269 120.300 0.250 0.000 2.734 42 Y HA 0.394 4.908 4.550 -0.060 0.000 0.278 42 Y C 1.654 177.648 175.900 0.156 0.000 1.108 42 Y CA -0.206 58.033 58.100 0.232 0.000 1.211 42 Y CB -0.120 38.515 38.460 0.290 0.000 1.182 42 Y HN 0.800 nan 8.280 nan 0.000 0.547 43 A N 0.196 123.112 122.820 0.160 0.000 2.019 43 A HA -0.095 4.182 4.320 -0.071 0.000 0.219 43 A C 2.432 180.066 177.584 0.084 0.000 1.164 43 A CA 1.748 53.838 52.037 0.090 0.000 0.644 43 A CB -0.906 18.118 19.000 0.040 0.000 0.805 43 A HN 0.581 nan 8.150 nan 0.000 0.449 44 G N -0.719 108.143 108.800 0.104 0.000 2.598 44 G HA2 0.113 4.030 3.960 -0.071 0.000 0.215 44 G HA3 0.113 4.030 3.960 -0.071 0.000 0.215 44 G C 0.798 175.759 174.900 0.102 0.000 1.131 44 G CA 1.377 46.530 45.100 0.088 0.000 0.785 44 G HN 0.800 nan 8.290 nan 0.000 0.539 45 T N -0.421 114.221 114.554 0.146 0.000 3.226 45 T HA 0.547 4.854 4.350 -0.071 0.000 0.378 45 T C -3.029 171.752 174.700 0.136 0.000 1.380 45 T CA -1.916 60.270 62.100 0.142 0.000 1.396 45 T CB 2.239 71.216 68.868 0.181 0.000 1.044 45 T HN -0.157 nan 8.240 nan 0.000 0.586 46 P HA 0.280 nan 4.420 nan 0.000 0.267 46 P C -0.603 176.734 177.300 0.063 0.000 1.200 46 P CA -0.392 62.731 63.100 0.040 0.000 0.772 46 P CB 0.670 32.377 31.700 0.012 0.000 0.855 47 V N 3.805 123.748 119.914 0.049 0.000 2.444 47 V HA 0.238 4.315 4.120 -0.071 0.000 0.294 47 V C 0.107 176.246 176.094 0.075 0.000 1.022 47 V CA -0.755 61.609 62.300 0.108 0.000 0.850 47 V CB 1.429 33.410 31.823 0.263 0.000 0.992 47 V HN 0.476 nan 8.190 nan 0.000 0.426 48 N N 4.803 123.545 118.700 0.070 0.000 2.458 48 N HA 0.319 5.016 4.740 -0.071 0.000 0.270 48 N C -0.701 174.847 175.510 0.063 0.000 1.102 48 N CA -0.291 52.799 53.050 0.067 0.000 0.967 48 N CB 1.524 40.043 38.487 0.053 0.000 1.078 48 N HN 0.416 nan 8.380 nan 0.000 0.471 49 I N 5.331 125.942 120.570 0.069 0.000 2.312 49 I HA 0.177 4.304 4.170 -0.071 0.000 0.290 49 I C -1.106 175.068 176.117 0.096 0.000 1.008 49 I CA -2.184 59.108 61.300 -0.013 0.000 1.226 49 I CB 1.282 39.182 38.000 -0.166 0.000 1.371 49 I HN 0.262 nan 8.210 nan 0.000 0.468 50 P HA -0.039 nan 4.420 nan 0.000 0.222 50 P C 0.026 177.436 177.300 0.184 0.000 1.153 50 P CA 0.801 63.990 63.100 0.148 0.000 0.798 50 P CB 0.541 32.322 31.700 0.135 0.000 0.796 51 S N -2.347 113.533 115.700 0.301 0.000 2.537 51 S HA 0.437 4.864 4.470 -0.071 0.000 0.270 51 S C -0.581 174.232 174.600 0.354 0.000 1.142 51 S CA -0.726 57.663 58.200 0.316 0.000 0.870 51 S CB 1.301 64.726 63.200 0.376 0.000 1.112 51 S HN -0.146 nan 8.310 nan 0.000 0.466 52 S N 1.112 116.926 115.700 0.190 0.000 2.505 52 S HA 0.770 5.197 4.470 -0.071 0.000 0.276 52 S C 0.625 175.160 174.600 -0.110 0.000 1.274 52 S CA 0.507 58.763 58.200 0.093 0.000 1.053 52 S CB 0.320 63.556 63.200 0.061 0.000 0.919 52 S HN 1.433 nan 8.310 nan 0.000 0.490 53 G N 1.829 110.513 108.800 -0.192 0.000 2.351 53 G HA2 0.273 4.190 3.960 -0.071 0.000 0.279 53 G HA3 0.273 4.190 3.960 -0.071 0.000 0.279 53 G C -0.851 173.796 174.900 -0.421 0.000 1.297 53 G CA -0.429 44.302 45.100 -0.614 0.000 0.886 53 G HN 0.899 nan 8.290 nan 0.000 0.493 54 S N -0.702 114.688 115.700 -0.517 0.000 2.545 54 S HA 0.716 5.143 4.470 -0.071 0.000 0.275 54 S C -1.046 173.318 174.600 -0.392 0.000 1.299 54 S CA -0.215 57.845 58.200 -0.233 0.000 1.048 54 S CB 0.897 64.012 63.200 -0.142 0.000 0.938 54 S HN 0.669 nan 8.310 nan 0.000 0.496 55 Y N 1.419 121.691 120.300 -0.046 0.000 2.425 55 Y HA 0.518 5.016 4.550 -0.087 0.000 0.344 55 Y C -0.307 175.524 175.900 -0.114 0.000 0.969 55 Y CA -1.184 56.886 58.100 -0.049 0.000 1.052 55 Y CB 1.680 40.095 38.460 -0.075 0.000 1.215 55 Y HN 0.744 nan 8.280 nan 0.000 0.451 56 L N 5.313 126.529 121.223 -0.013 0.000 2.281 56 L HA 0.495 4.792 4.340 -0.071 0.000 0.285 56 L C -1.146 175.659 176.870 -0.109 0.000 1.074 56 L CA -0.170 54.635 54.840 -0.057 0.000 0.817 56 L CB -0.014 42.021 42.059 -0.040 0.000 1.168 56 L HN 0.380 nan 8.230 nan 0.000 0.434 57 I N 4.832 125.287 120.570 -0.192 0.000 2.354 57 I HA 0.382 4.509 4.170 -0.071 0.000 0.292 57 I C -0.054 175.838 176.117 -0.375 0.000 0.989 57 I CA -0.372 60.678 61.300 -0.416 0.000 1.188 57 I CB 1.166 38.739 38.000 -0.713 0.000 1.342 57 I HN 0.651 nan 8.210 nan 0.000 0.457 58 E N 6.099 126.041 120.200 -0.431 0.000 2.183 58 E HA 0.545 4.852 4.350 -0.071 0.000 0.271 58 E C -1.658 174.682 176.600 -0.434 0.000 0.919 58 E CA -0.626 55.623 56.400 -0.252 0.000 0.781 58 E CB 2.028 31.746 29.700 0.030 0.000 1.140 58 E HN 0.353 nan 8.360 nan 0.000 0.402 59 Y N 0.780 121.041 120.300 -0.066 0.000 2.361 59 Y HA 0.376 4.893 4.550 -0.055 0.000 0.337 59 Y C -0.083 175.649 175.900 -0.279 0.000 0.965 59 Y CA -1.152 56.866 58.100 -0.136 0.000 1.091 59 Y CB 1.483 39.874 38.460 -0.115 0.000 1.182 59 Y HN 0.331 nan 8.280 nan 0.000 0.450 60 R N 3.188 123.417 120.500 -0.451 0.000 2.205 60 R HA 0.627 4.924 4.340 -0.071 0.000 0.342 60 R C -1.391 174.928 176.300 0.032 0.000 1.058 60 R CA -0.568 55.169 56.100 -0.605 0.000 0.904 60 R CB 0.001 29.182 30.300 -1.864 0.000 1.089 60 R HN 0.599 nan 8.270 nan 0.000 0.471 61 V N 0.688 120.752 119.914 0.251 0.000 3.040 61 V HA 1.023 5.100 4.120 -0.071 0.000 0.312 61 V C -0.846 175.271 176.094 0.038 0.000 1.115 61 V CA -0.924 61.553 62.300 0.295 0.000 0.998 61 V CB 2.012 33.910 31.823 0.125 0.000 1.042 61 V HN 0.755 nan 8.190 nan 0.000 0.433 62 A N 1.606 124.251 122.820 -0.292 0.000 2.486 62 A HA 0.927 5.204 4.320 -0.071 0.000 0.300 62 A C -0.564 176.886 177.584 -0.223 0.000 1.048 62 A CA -0.184 51.493 52.037 -0.599 0.000 0.696 62 A CB 1.957 20.063 19.000 -1.490 0.000 1.278 62 A HN 1.783 nan 8.150 nan 0.000 0.405 63 S N 0.632 116.175 115.700 -0.262 0.000 2.649 63 S HA 0.269 4.697 4.470 -0.071 0.000 0.274 63 S C 0.480 174.746 174.600 -0.556 0.000 1.176 63 S CA -0.282 57.763 58.200 -0.258 0.000 0.988 63 S CB 1.484 64.623 63.200 -0.102 0.000 1.071 63 S HN 0.830 nan 8.310 nan 0.000 0.478 64 Q N 3.179 122.288 119.800 -1.153 0.000 2.030 64 Q HA -0.092 4.205 4.340 -0.071 0.000 0.204 64 Q C 0.598 176.270 176.000 -0.546 0.000 0.986 64 Q CA 1.934 57.117 55.803 -1.034 0.000 0.843 64 Q CB -0.016 27.801 28.738 -1.535 0.000 0.904 64 Q HN 0.741 nan 8.270 nan 0.000 0.420 65 N N -1.300 117.139 118.700 -0.436 0.000 2.159 65 N HA 0.180 4.878 4.740 -0.071 0.000 0.217 65 N C 0.188 175.612 175.510 -0.144 0.000 1.223 65 N CA 0.818 53.730 53.050 -0.229 0.000 0.896 65 N CB 1.612 40.005 38.487 -0.157 0.000 1.064 65 N HN 0.339 nan 8.380 nan 0.000 0.518 66 G N 0.410 109.128 108.800 -0.138 0.000 2.741 66 G HA2 0.050 3.967 3.960 -0.071 0.000 0.222 66 G HA3 0.050 3.967 3.960 -0.071 0.000 0.222 66 G C 0.560 175.446 174.900 -0.025 0.000 1.364 66 G CA 0.006 45.058 45.100 -0.080 0.000 0.866 66 G HN 0.833 nan 8.290 nan 0.000 0.555 67 G N -2.017 106.767 108.800 -0.028 0.000 2.175 67 G HA2 0.308 4.225 3.960 -0.071 0.000 0.244 67 G HA3 0.308 4.225 3.960 -0.071 0.000 0.244 67 G C 1.481 176.393 174.900 0.019 0.000 0.982 67 G CA 1.100 46.198 45.100 -0.003 0.000 0.641 67 G HN 2.467 nan 8.290 nan 0.000 0.527 68 G N -0.543 108.260 108.800 0.006 0.000 2.476 68 G HA2 0.669 4.586 3.960 -0.071 0.000 0.286 68 G HA3 0.669 4.586 3.960 -0.071 0.000 0.286 68 G C -0.113 174.644 174.900 -0.238 0.000 1.177 68 G CA 0.770 45.866 45.100 -0.006 0.000 0.870 68 G HN 1.419 nan 8.290 nan 0.000 0.528 69 S N -0.240 115.317 115.700 -0.237 0.000 2.543 69 S HA 0.615 5.042 4.470 -0.071 0.000 0.271 69 S C -1.045 173.409 174.600 -0.244 0.000 1.148 69 S CA -0.736 57.300 58.200 -0.273 0.000 0.914 69 S CB 1.104 64.240 63.200 -0.108 0.000 1.096 69 S HN 1.293 nan 8.310 nan 0.000 0.471 70 L N 1.620 122.623 121.223 -0.367 0.000 2.371 70 L HA 0.929 5.227 4.340 -0.071 0.000 0.262 70 L C -0.520 176.292 176.870 -0.097 0.000 1.006 70 L CA -0.341 54.384 54.840 -0.193 0.000 0.818 70 L CB 1.700 43.538 42.059 -0.369 0.000 1.354 70 L HN 0.468 nan 8.230 nan 0.000 0.415 71 T N 2.339 116.932 114.554 0.065 0.000 2.797 71 T HA 0.517 4.825 4.350 -0.071 0.000 0.279 71 T C -1.058 173.802 174.700 0.268 0.000 0.991 71 T CA 0.090 62.273 62.100 0.137 0.000 0.979 71 T CB 0.712 69.647 68.868 0.112 0.000 0.943 71 T HN 0.483 nan 8.240 nan 0.000 0.444 72 F N 4.922 124.981 119.950 0.182 0.000 2.411 72 F HA 0.487 4.974 4.527 -0.067 0.000 0.355 72 F C 0.438 176.366 175.800 0.213 0.000 1.117 72 F CA -0.937 57.227 58.000 0.273 0.000 1.139 72 F CB 0.392 39.634 39.000 0.404 0.000 1.120 72 F HN 0.680 nan 8.300 nan 0.000 0.493 73 E N 2.795 122.831 120.200 -0.274 0.000 2.459 73 E HA 0.380 4.687 4.350 -0.071 0.000 0.275 73 E C -1.554 174.827 176.600 -0.364 0.000 0.987 73 E CA -1.165 54.992 56.400 -0.405 0.000 0.828 73 E CB 1.220 30.814 29.700 -0.177 0.000 1.428 73 E HN 0.346 nan 8.360 nan 0.000 0.457 74 E N 0.450 120.417 120.200 -0.388 0.000 2.313 74 E HA 0.402 4.710 4.350 -0.071 0.000 0.276 74 E C -0.804 175.729 176.600 -0.112 0.000 1.031 74 E CA -0.084 56.227 56.400 -0.148 0.000 0.857 74 E CB 1.213 30.825 29.700 -0.146 0.000 1.040 74 E HN 0.601 nan 8.360 nan 0.000 0.408 75 A N 3.087 125.871 122.820 -0.060 0.000 2.566 75 A HA 0.401 4.678 4.320 -0.071 0.000 0.245 75 A C 1.261 178.763 177.584 -0.137 0.000 1.056 75 A CA 0.998 52.994 52.037 -0.069 0.000 0.757 75 A CB -0.725 18.260 19.000 -0.026 0.000 0.979 75 A HN 0.979 nan 8.150 nan 0.000 0.508 76 G N 1.013 109.687 108.800 -0.211 0.000 2.253 76 G HA2 0.230 4.147 3.960 -0.071 0.000 0.209 76 G HA3 0.230 4.147 3.960 -0.071 0.000 0.209 76 G C 1.501 176.269 174.900 -0.220 0.000 0.997 76 G CA 0.816 45.778 45.100 -0.231 0.000 0.640 76 G HN 2.742 nan 8.290 nan 0.000 0.496 77 G N -1.011 107.677 108.800 -0.187 0.000 2.184 77 G HA2 0.427 4.344 3.960 -0.071 0.000 0.206 77 G HA3 0.427 4.344 3.960 -0.071 0.000 0.206 77 G C 0.430 175.257 174.900 -0.122 0.000 0.995 77 G CA 1.072 46.081 45.100 -0.153 0.000 0.651 77 G HN 2.477 nan 8.290 nan 0.000 0.511 78 A N 0.160 122.905 122.820 -0.125 0.000 2.540 78 A HA 0.829 5.106 4.320 -0.071 0.000 0.297 78 A C -2.573 174.947 177.584 -0.106 0.000 1.056 78 A CA -0.565 51.410 52.037 -0.104 0.000 0.700 78 A CB 1.748 20.706 19.000 -0.071 0.000 1.280 78 A HN 0.364 nan 8.150 nan 0.000 0.398 79 P HA 0.404 nan 4.420 nan 0.000 0.272 79 P C -0.342 176.829 177.300 -0.215 0.000 1.240 79 P CA -0.163 62.888 63.100 -0.082 0.000 0.791 79 P CB 0.707 32.423 31.700 0.026 0.000 0.978 80 V N 1.565 121.409 119.914 -0.117 0.000 2.567 80 V HA 0.109 4.186 4.120 -0.071 0.000 0.289 80 V C 1.418 177.527 176.094 0.026 0.000 1.049 80 V CA 0.053 62.289 62.300 -0.107 0.000 0.969 80 V CB 0.414 32.238 31.823 0.001 0.000 0.995 80 V HN 0.630 nan 8.190 nan 0.000 0.471 81 H N 2.274 121.419 119.070 0.124 0.000 2.460 81 H HA 0.503 5.017 4.556 -0.070 0.000 0.297 81 H C 0.895 176.351 175.328 0.215 0.000 1.023 81 H CA 0.340 56.494 56.048 0.176 0.000 1.321 81 H CB 1.130 31.022 29.762 0.216 0.000 1.455 81 H HN 0.763 nan 8.280 nan 0.000 0.539 82 G N 0.093 109.143 108.800 0.417 0.000 2.466 82 G HA2 0.368 4.285 3.960 -0.071 0.000 0.291 82 G HA3 0.368 4.285 3.960 -0.071 0.000 0.291 82 G C -1.187 173.946 174.900 0.387 0.000 1.460 82 G CA -0.431 44.901 45.100 0.387 0.000 0.791 82 G HN 0.160 nan 8.290 nan 0.000 0.505 83 T N -1.801 112.907 114.554 0.256 0.000 2.907 83 T HA 0.818 5.125 4.350 -0.071 0.000 0.292 83 T C -0.624 174.014 174.700 -0.103 0.000 1.043 83 T CA -0.792 61.346 62.100 0.064 0.000 1.003 83 T CB 2.119 71.008 68.868 0.035 0.000 1.084 83 T HN 1.218 nan 8.240 nan 0.000 0.483 84 I N 0.861 121.247 120.570 -0.306 0.000 2.752 84 I HA 0.656 4.783 4.170 -0.071 0.000 0.295 84 I C -0.805 175.084 176.117 -0.380 0.000 1.219 84 I CA -1.168 59.889 61.300 -0.405 0.000 1.030 84 I CB 1.839 39.393 38.000 -0.743 0.000 1.259 84 I HN 1.087 nan 8.210 nan 0.000 0.423 85 A N 7.052 129.705 122.820 -0.280 0.000 2.354 85 A HA 0.665 4.942 4.320 -0.071 0.000 0.269 85 A C -0.763 176.624 177.584 -0.328 0.000 1.109 85 A CA -0.232 51.642 52.037 -0.271 0.000 0.800 85 A CB 0.320 19.221 19.000 -0.166 0.000 1.045 85 A HN 0.553 nan 8.150 nan 0.000 0.489 86 I N 4.316 124.658 120.570 -0.379 0.000 2.321 86 I HA 0.327 4.455 4.170 -0.071 0.000 0.291 86 I C -1.778 174.216 176.117 -0.205 0.000 0.998 86 I CA -1.580 59.507 61.300 -0.355 0.000 1.227 86 I CB 1.583 39.259 38.000 -0.541 0.000 1.368 86 I HN 0.504 nan 8.210 nan 0.000 0.466 87 P HA 0.298 nan 4.420 nan 0.000 0.276 87 P C -0.776 176.454 177.300 -0.118 0.000 1.252 87 P CA -0.604 62.425 63.100 -0.119 0.000 0.802 87 P CB 0.894 32.534 31.700 -0.099 0.000 1.035 88 A N 1.057 123.808 122.820 -0.116 0.000 2.488 88 A HA 0.328 4.605 4.320 -0.071 0.000 0.249 88 A C 1.306 178.801 177.584 -0.149 0.000 1.083 88 A CA 0.375 52.325 52.037 -0.146 0.000 0.768 88 A CB -0.595 18.319 19.000 -0.143 0.000 1.017 88 A HN 0.661 nan 8.150 nan 0.000 0.496 89 T N -0.807 113.633 114.554 -0.190 0.000 3.023 89 T HA 0.433 4.740 4.350 -0.071 0.000 0.253 89 T C 1.316 175.901 174.700 -0.190 0.000 1.038 89 T CA 0.994 62.988 62.100 -0.176 0.000 0.962 89 T CB 0.174 68.922 68.868 -0.199 0.000 1.018 89 T HN 2.340 nan 8.240 nan 0.000 0.521 90 G N 0.197 108.855 108.800 -0.237 0.000 2.176 90 G HA2 0.119 4.036 3.960 -0.071 0.000 0.253 90 G HA3 0.119 4.036 3.960 -0.071 0.000 0.253 90 G C 0.353 175.083 174.900 -0.283 0.000 0.979 90 G CA -0.290 44.671 45.100 -0.231 0.000 0.641 90 G HN 1.353 nan 8.290 nan 0.000 0.530 91 G N -2.305 106.287 108.800 -0.346 0.000 2.720 91 G HA2 0.466 4.383 3.960 -0.071 0.000 0.295 91 G HA3 0.466 4.383 3.960 -0.071 0.000 0.295 91 G C 0.296 174.949 174.900 -0.413 0.000 1.437 91 G CA -0.059 44.823 45.100 -0.363 0.000 0.886 91 G HN 0.254 nan 8.290 nan 0.000 0.509 92 W N -0.342 120.830 121.300 -0.214 0.000 2.421 92 W HA 0.033 4.649 4.660 -0.074 0.000 0.270 92 W C 1.647 177.933 176.519 -0.387 0.000 1.233 92 W CA 0.361 57.541 57.345 -0.275 0.000 1.226 92 W CB 0.447 29.796 29.460 -0.186 0.000 1.121 92 W HN 0.288 nan 8.180 nan 0.000 0.579 93 Q N -0.270 119.468 119.800 -0.105 0.000 2.129 93 Q HA 0.157 4.454 4.340 -0.071 0.000 0.274 93 Q C -0.496 175.376 176.000 -0.214 0.000 0.854 93 Q CA 0.298 56.038 55.803 -0.104 0.000 1.123 93 Q CB 0.857 29.758 28.738 0.271 0.000 1.226 93 Q HN -0.100 nan 8.270 nan 0.000 0.454 94 T N 0.897 115.193 114.554 -0.431 0.000 2.770 94 T HA 0.378 4.685 4.350 -0.071 0.000 0.297 94 T C -0.619 173.842 174.700 -0.397 0.000 0.997 94 T CA -0.329 61.619 62.100 -0.253 0.000 0.949 94 T CB 0.311 69.078 68.868 -0.169 0.000 0.941 94 T HN 0.114 nan 8.240 nan 0.000 0.457 95 W N 1.723 123.024 121.300 0.001 0.000 2.512 95 W HA 0.648 5.268 4.660 -0.066 0.000 0.335 95 W C 0.653 177.156 176.519 -0.027 0.000 1.088 95 W CA -0.501 56.834 57.345 -0.017 0.000 1.236 95 W CB 1.557 31.006 29.460 -0.019 0.000 1.307 95 W HN 0.416 nan 8.180 nan 0.000 0.567 96 T N 0.718 115.385 114.554 0.188 0.000 2.868 96 T HA 0.504 4.811 4.350 -0.071 0.000 0.306 96 T C -1.065 173.668 174.700 0.055 0.000 1.224 96 T CA -0.547 61.611 62.100 0.096 0.000 1.012 96 T CB 1.186 70.074 68.868 0.032 0.000 1.221 96 T HN 0.212 nan 8.240 nan 0.000 0.499 97 T N 3.744 118.321 114.554 0.037 0.000 2.758 97 T HA 0.602 4.909 4.350 -0.071 0.000 0.285 97 T C 0.177 174.894 174.700 0.028 0.000 0.981 97 T CA -0.515 61.590 62.100 0.007 0.000 0.965 97 T CB -0.089 68.819 68.868 0.066 0.000 0.927 97 T HN 0.599 nan 8.240 nan 0.000 0.448 98 I N 0.886 121.475 120.570 0.032 0.000 2.822 98 I HA 0.739 4.866 4.170 -0.071 0.000 0.312 98 I C -0.631 175.548 176.117 0.104 0.000 1.011 98 I CA -1.081 60.244 61.300 0.041 0.000 1.105 98 I CB 1.595 39.587 38.000 -0.014 0.000 1.291 98 I HN 0.432 nan 8.210 nan 0.000 0.474 99 Q N 2.368 122.227 119.800 0.098 0.000 2.340 99 Q HA 0.485 4.782 4.340 -0.071 0.000 0.276 99 Q C -1.583 174.539 176.000 0.203 0.000 1.048 99 Q CA -0.799 55.082 55.803 0.129 0.000 0.832 99 Q CB 2.782 31.563 28.738 0.072 0.000 1.373 99 Q HN 0.953 nan 8.270 nan 0.000 0.409 100 H N -2.039 117.060 119.070 0.048 0.000 3.016 100 H HA 0.703 5.214 4.556 -0.074 0.000 0.362 100 H C -1.170 174.167 175.328 0.016 0.000 1.233 100 H CA -1.076 54.995 56.048 0.039 0.000 1.124 100 H CB 1.852 31.650 29.762 0.060 0.000 1.850 100 H HN 0.567 nan 8.280 nan 0.000 0.549 101 T N 0.534 115.033 114.554 -0.092 0.000 2.867 101 T HA 0.564 4.871 4.350 -0.071 0.000 0.282 101 T C 0.181 174.737 174.700 -0.240 0.000 1.000 101 T CA -0.296 61.710 62.100 -0.156 0.000 1.042 101 T CB 1.306 70.135 68.868 -0.065 0.000 0.973 101 T HN 0.808 nan 8.240 nan 0.000 0.465 102 V N 0.099 119.898 119.914 -0.192 0.000 3.126 102 V HA 0.739 4.816 4.120 -0.071 0.000 0.314 102 V C -1.009 175.084 176.094 -0.002 0.000 1.138 102 V CA -1.319 60.926 62.300 -0.092 0.000 1.034 102 V CB 2.146 33.935 31.823 -0.055 0.000 1.075 102 V HN 0.910 nan 8.190 nan 0.000 0.442 103 N N 1.848 120.558 118.700 0.017 0.000 2.407 103 N HA 0.690 5.387 4.740 -0.071 0.000 0.277 103 N C -1.248 174.274 175.510 0.019 0.000 0.995 103 N CA -0.208 52.860 53.050 0.029 0.000 0.903 103 N CB 2.063 40.556 38.487 0.009 0.000 1.218 103 N HN 0.682 nan 8.380 nan 0.000 0.487 104 L N 0.914 122.169 121.223 0.053 0.000 2.362 104 L HA 0.458 4.755 4.340 -0.071 0.000 0.271 104 L C 0.637 177.553 176.870 0.076 0.000 1.002 104 L CA -0.950 53.860 54.840 -0.050 0.000 0.818 104 L CB 1.859 43.726 42.059 -0.320 0.000 1.298 104 L HN 0.479 nan 8.230 nan 0.000 0.420 105 S N 1.303 117.099 115.700 0.161 0.000 2.565 105 S HA 0.582 5.010 4.470 -0.071 0.000 0.276 105 S C 0.212 174.961 174.600 0.247 0.000 1.326 105 S CA -0.820 57.486 58.200 0.176 0.000 1.045 105 S CB 1.461 64.742 63.200 0.135 0.000 0.918 105 S HN 0.703 nan 8.310 nan 0.000 0.505 106 A N 2.611 125.529 122.820 0.163 0.000 2.531 106 A HA 0.606 4.883 4.320 -0.071 0.000 0.236 106 A C 1.126 178.784 177.584 0.124 0.000 1.062 106 A CA 0.435 52.562 52.037 0.151 0.000 0.760 106 A CB -0.986 18.086 19.000 0.120 0.000 0.995 106 A HN 2.299 nan 8.150 nan 0.000 0.501 107 G N -0.270 108.605 108.800 0.125 0.000 2.315 107 G HA2 0.343 4.260 3.960 -0.071 0.000 0.296 107 G HA3 0.343 4.260 3.960 -0.071 0.000 0.296 107 G C -0.166 174.780 174.900 0.076 0.000 1.289 107 G CA -0.035 45.098 45.100 0.055 0.000 0.996 107 G HN 1.684 nan 8.290 nan 0.000 0.487 108 S N 0.129 115.813 115.700 -0.026 0.000 2.474 108 S HA 0.571 4.998 4.470 -0.071 0.000 0.276 108 S C 0.046 174.560 174.600 -0.144 0.000 1.227 108 S CA -0.349 57.830 58.200 -0.034 0.000 1.050 108 S CB -0.195 62.975 63.200 -0.049 0.000 0.939 108 S HN 0.574 nan 8.310 nan 0.000 0.490 109 H N 3.486 122.407 119.070 -0.247 0.000 2.573 109 H HA 0.361 4.877 4.556 -0.067 0.000 0.351 109 H C -0.510 174.505 175.328 -0.522 0.000 1.163 109 H CA -0.699 55.059 56.048 -0.483 0.000 1.205 109 H CB 1.511 30.717 29.762 -0.926 0.000 1.605 109 H HN 0.610 nan 8.280 nan 0.000 0.525 110 Q N 2.476 122.054 119.800 -0.369 0.000 2.341 110 Q HA 0.304 4.601 4.340 -0.071 0.000 0.268 110 Q C -1.019 174.848 176.000 -0.222 0.000 1.013 110 Q CA -0.397 55.271 55.803 -0.225 0.000 0.798 110 Q CB 1.697 30.380 28.738 -0.092 0.000 1.253 110 Q HN 0.386 nan 8.270 nan 0.000 0.457 111 F N 0.276 120.328 119.950 0.169 0.000 2.403 111 F HA 0.780 5.264 4.527 -0.073 0.000 0.326 111 F C 1.048 176.989 175.800 0.236 0.000 1.081 111 F CA -0.697 57.368 58.000 0.109 0.000 1.041 111 F CB 1.657 40.729 39.000 0.119 0.000 1.234 111 F HN 0.511 nan 8.300 nan 0.000 0.503 112 G N 1.224 110.238 108.800 0.358 0.000 2.672 112 G HA2 0.746 4.663 3.960 -0.071 0.000 0.292 112 G HA3 0.746 4.663 3.960 -0.071 0.000 0.292 112 G C -1.856 173.262 174.900 0.363 0.000 1.375 112 G CA -0.694 44.609 45.100 0.339 0.000 0.890 112 G HN 0.534 nan 8.290 nan 0.000 0.476 113 I N 0.410 121.239 120.570 0.432 0.000 2.533 113 I HA 0.407 4.534 4.170 -0.071 0.000 0.290 113 I C -0.686 175.653 176.117 0.370 0.000 1.056 113 I CA -0.927 60.640 61.300 0.446 0.000 1.057 113 I CB 2.625 40.970 38.000 0.575 0.000 1.240 113 I HN 0.374 nan 8.210 nan 0.000 0.423 114 K N 5.485 126.070 120.400 0.307 0.000 2.292 114 K HA 0.740 5.017 4.320 -0.071 0.000 0.257 114 K C -0.833 175.948 176.600 0.302 0.000 0.940 114 K CA -0.362 56.096 56.287 0.286 0.000 0.811 114 K CB 1.891 34.501 32.500 0.183 0.000 1.120 114 K HN 0.610 nan 8.250 nan 0.000 0.428 115 A N 4.464 127.481 122.820 0.328 0.000 2.350 115 A HA 0.216 4.493 4.320 -0.071 0.000 0.293 115 A C 0.068 177.798 177.584 0.243 0.000 1.231 115 A CA -0.467 51.797 52.037 0.379 0.000 0.883 115 A CB -0.129 19.067 19.000 0.326 0.000 1.133 115 A HN 0.895 nan 8.150 nan 0.000 0.533 116 N N 1.481 120.298 118.700 0.195 0.000 2.300 116 N HA 0.084 4.781 4.740 -0.071 0.000 0.179 116 N C 0.496 176.080 175.510 0.124 0.000 1.016 116 N CA 1.426 54.549 53.050 0.121 0.000 0.876 116 N CB 0.001 38.528 38.487 0.066 0.000 0.979 116 N HN 0.788 nan 8.380 nan 0.000 0.432 117 A N -0.526 122.399 122.820 0.174 0.000 2.572 117 A HA 0.713 4.990 4.320 -0.071 0.000 0.295 117 A C 0.211 177.988 177.584 0.323 0.000 1.072 117 A CA -0.408 51.735 52.037 0.176 0.000 0.691 117 A CB 1.185 20.250 19.000 0.109 0.000 1.291 117 A HN 0.144 nan 8.150 nan 0.000 0.404 118 G N -0.714 108.227 108.800 0.235 0.000 2.510 118 G HA2 0.575 4.492 3.960 -0.071 0.000 0.280 118 G HA3 0.575 4.492 3.960 -0.071 0.000 0.280 118 G C 0.986 176.072 174.900 0.310 0.000 1.386 118 G CA -0.185 45.036 45.100 0.201 0.000 1.047 118 G HN 2.413 nan 8.290 nan 0.000 0.527 119 G N -2.045 106.872 108.800 0.195 0.000 2.131 119 G HA2 -0.131 3.786 3.960 -0.071 0.000 0.223 119 G HA3 -0.131 3.786 3.960 -0.071 0.000 0.223 119 G C 0.082 175.270 174.900 0.480 0.000 0.990 119 G CA 0.582 45.887 45.100 0.341 0.000 0.671 119 G HN 1.425 nan 8.290 nan 0.000 0.521 120 W N -0.087 121.323 121.300 0.182 0.000 3.107 120 W HA 0.725 5.340 4.660 -0.075 0.000 0.331 120 W C -0.745 175.833 176.519 0.099 0.000 1.204 120 W CA -1.843 55.581 57.345 0.132 0.000 1.184 120 W CB 0.337 29.809 29.460 0.021 0.000 1.421 120 W HN 0.044 nan 8.180 nan 0.000 0.544 121 N N 0.953 119.783 118.700 0.218 0.000 2.443 121 N HA 0.688 5.385 4.740 -0.071 0.000 0.293 121 N C -1.716 174.041 175.510 0.411 0.000 1.159 121 N CA -0.845 52.284 53.050 0.131 0.000 0.904 121 N CB 2.176 40.738 38.487 0.126 0.000 1.214 121 N HN 0.277 nan 8.380 nan 0.000 0.513 122 L N 1.976 123.434 121.223 0.392 0.000 2.406 122 L HA 0.387 4.684 4.340 -0.071 0.000 0.272 122 L C 0.127 177.178 176.870 0.302 0.000 0.980 122 L CA -0.355 54.752 54.840 0.443 0.000 0.831 122 L CB 1.490 43.806 42.059 0.428 0.000 1.253 122 L HN 0.540 nan 8.230 nan 0.000 0.406 123 N N 4.644 123.396 118.700 0.087 0.000 2.258 123 N HA 0.139 4.836 4.740 -0.071 0.000 0.183 123 N C -0.770 174.764 175.510 0.040 0.000 1.029 123 N CA 1.240 54.170 53.050 -0.201 0.000 0.857 123 N CB 0.413 38.406 38.487 -0.822 0.000 1.008 123 N HN 0.601 nan 8.380 nan 0.000 0.433 124 W N -1.035 120.302 121.300 0.063 0.000 2.937 124 W HA 0.490 5.141 4.660 -0.016 0.000 0.360 124 W C -1.722 174.818 176.519 0.034 0.000 1.215 124 W CA -0.806 56.559 57.345 0.033 0.000 1.183 124 W CB 0.237 29.680 29.460 -0.027 0.000 1.458 124 W HN -0.326 nan 8.180 nan 0.000 0.574 125 I N 1.813 122.622 120.570 0.398 0.000 2.582 125 I HA 0.501 4.628 4.170 -0.071 0.000 0.292 125 I C -0.288 175.912 176.117 0.138 0.000 1.066 125 I CA -0.917 60.465 61.300 0.135 0.000 1.053 125 I CB 2.419 40.386 38.000 -0.054 0.000 1.241 125 I HN 0.417 nan 8.210 nan 0.000 0.421 126 R N 6.082 126.604 120.500 0.037 0.000 2.561 126 R HA 0.726 5.023 4.340 -0.071 0.000 0.297 126 R C -1.679 174.526 176.300 -0.159 0.000 0.969 126 R CA -0.574 55.501 56.100 -0.042 0.000 0.879 126 R CB 1.450 31.746 30.300 -0.007 0.000 1.178 126 R HN 0.622 nan 8.270 nan 0.000 0.445 127 I N 4.286 124.778 120.570 -0.130 0.000 2.339 127 I HA 0.308 4.436 4.170 -0.071 0.000 0.290 127 I C -0.483 175.629 176.117 -0.009 0.000 0.994 127 I CA -0.737 60.489 61.300 -0.122 0.000 1.191 127 I CB 1.606 39.536 38.000 -0.117 0.000 1.343 127 I HN 0.491 nan 8.210 nan 0.000 0.458 128 N N 6.254 124.974 118.700 0.034 0.000 2.321 128 N HA 0.269 4.966 4.740 -0.071 0.000 0.299 128 N C -0.808 174.776 175.510 0.124 0.000 1.048 128 N CA -0.833 52.252 53.050 0.059 0.000 0.836 128 N CB 2.710 41.192 38.487 -0.009 0.000 1.269 128 N HN 0.475 nan 8.380 nan 0.000 0.486 129 K N 1.159 121.599 120.400 0.067 0.000 2.349 129 K HA 0.126 4.404 4.320 -0.071 0.000 0.288 129 K C 0.003 176.466 176.600 -0.229 0.000 1.058 129 K CA 0.151 56.319 56.287 -0.197 0.000 0.953 129 K CB 0.303 32.727 32.500 -0.127 0.000 0.997 129 K HN 0.662 nan 8.250 nan 0.000 0.477 130 T N 1.747 116.142 114.554 -0.265 0.000 3.533 130 T HA 0.177 4.484 4.350 -0.071 0.000 0.275 130 T C -0.212 174.438 174.700 -0.084 0.000 1.000 130 T CA -0.726 61.286 62.100 -0.146 0.000 1.015 130 T CB -0.338 68.471 68.868 -0.099 0.000 1.153 130 T HN 0.732 nan 8.240 nan 0.000 0.504 131 H N 0.000 118.930 119.070 -0.233 0.000 2.539 131 H HA 0.000 4.514 4.556 -0.070 0.000 0.296 131 H CA 0.000 55.952 56.048 -0.159 0.000 1.023 131 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496