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 2qoy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 V N 3.297 123.161 119.914 -0.082 0.000 2.540 2 V HA 0.718 4.838 4.120 0.000 0.000 0.297 2 V C 0.103 176.108 176.094 -0.147 0.000 1.024 2 V CA 1.669 63.870 62.300 -0.165 0.000 1.105 2 V CB 0.409 32.078 31.823 -0.257 0.000 0.938 2 V HN 0.942 nan 8.190 nan 0.000 0.482 3 T N 4.954 119.410 114.554 -0.162 0.000 2.812 3 T HA 0.667 5.017 4.350 0.000 0.000 0.294 3 T C -0.793 173.829 174.700 -0.131 0.000 1.159 3 T CA -0.855 61.176 62.100 -0.115 0.000 1.008 3 T CB 1.613 70.440 68.868 -0.067 0.000 1.289 3 T HN 0.569 nan 8.240 nan 0.000 0.514 4 I N 1.815 122.335 120.570 -0.083 0.000 2.411 4 I HA 0.575 4.745 4.170 0.000 0.000 0.284 4 I C -0.189 175.901 176.117 -0.045 0.000 1.012 4 I CA -0.905 60.356 61.300 -0.065 0.000 1.119 4 I CB 1.589 39.566 38.000 -0.037 0.000 1.261 4 I HN 0.660 nan 8.210 nan 0.000 0.448 5 R N 4.899 125.379 120.500 -0.034 0.000 3.150 5 R HA 0.858 5.198 4.340 0.000 0.000 0.236 5 R C -1.499 174.799 176.300 -0.002 0.000 1.469 5 R CA -0.996 55.089 56.100 -0.025 0.000 1.045 5 R CB 0.726 31.020 30.300 -0.010 0.000 1.481 5 R HN 0.213 nan 8.270 nan 0.000 0.506 6 L N -0.048 121.188 121.223 0.022 0.000 2.333 6 L HA 0.850 5.191 4.340 0.000 0.000 0.269 6 L C -0.872 176.111 176.870 0.189 0.000 1.010 6 L CA -0.594 54.309 54.840 0.104 0.000 0.818 6 L CB 2.167 44.277 42.059 0.085 0.000 1.306 6 L HN 0.858 nan 8.230 nan 0.000 0.430 7 A N 1.603 124.549 122.820 0.210 0.000 2.402 7 A HA 0.606 4.927 4.320 0.000 0.000 0.291 7 A C -0.609 177.063 177.584 0.146 0.000 1.051 7 A CA -0.693 51.454 52.037 0.183 0.000 0.716 7 A CB 1.052 20.106 19.000 0.090 0.000 1.223 7 A HN 0.659 nan 8.150 nan 0.000 0.425 8 R N 1.543 122.098 120.500 0.090 0.000 2.484 8 R HA 0.175 4.515 4.340 0.000 0.000 0.293 8 R C -0.622 175.818 176.300 0.234 0.000 1.023 8 R CA 0.467 56.462 56.100 -0.176 0.000 1.037 8 R CB 0.165 30.284 30.300 -0.302 0.000 0.951 8 R HN 0.855 nan 8.270 nan 0.000 0.418 9 H N 1.694 120.710 119.070 -0.090 0.000 3.052 9 H HA 0.275 4.831 4.556 0.000 0.000 0.257 9 H C 0.319 175.596 175.328 -0.086 0.000 1.193 9 H CA 0.194 56.201 56.048 -0.069 0.000 1.072 9 H CB 1.267 30.985 29.762 -0.074 0.000 1.685 9 H HN 0.756 nan 8.280 nan 0.000 0.630 10 G N -0.114 108.715 108.800 0.047 0.000 2.491 10 G HA2 0.581 4.542 3.960 0.000 0.000 0.327 10 G HA3 0.581 4.542 3.960 0.000 0.000 0.327 10 G C 0.142 175.029 174.900 -0.022 0.000 1.189 10 G CA -0.082 45.032 45.100 0.022 0.000 0.956 10 G HN 0.354 nan 8.290 nan 0.000 0.491 11 A N 0.250 123.058 122.820 -0.021 0.000 2.364 11 A HA 0.375 4.695 4.320 0.000 0.000 0.258 11 A C 1.036 178.609 177.584 -0.018 0.000 1.131 11 A CA -0.061 51.961 52.037 -0.025 0.000 0.800 11 A CB 0.103 19.091 19.000 -0.020 0.000 1.086 11 A HN 0.674 nan 8.150 nan 0.000 0.508 12 K N 0.178 120.569 120.400 -0.016 0.000 2.448 12 K HA 0.020 4.340 4.320 0.000 0.000 0.278 12 K C 0.209 176.808 176.600 -0.001 0.000 1.009 12 K CA 0.723 57.005 56.287 -0.009 0.000 0.995 12 K CB 0.141 32.637 32.500 -0.007 0.000 0.917 12 K HN 0.722 nan 8.250 nan 0.000 0.481 13 K N 1.528 121.930 120.400 0.004 0.000 3.564 13 K HA -0.237 4.083 4.320 0.000 0.000 0.278 13 K C -0.180 176.430 176.600 0.016 0.000 1.048 13 K CA 1.766 58.062 56.287 0.014 0.000 1.109 13 K CB -0.581 31.927 32.500 0.013 0.000 1.405 13 K HN 0.691 nan 8.250 nan 0.000 0.452 14 R N 1.299 121.805 120.500 0.011 0.000 3.050 14 R HA 0.209 4.549 4.340 0.000 0.000 0.275 14 R C -2.375 173.935 176.300 0.018 0.000 1.373 14 R CA -1.411 54.700 56.100 0.018 0.000 1.612 14 R CB 1.154 31.467 30.300 0.021 0.000 1.218 14 R HN 0.144 nan 8.270 nan 0.000 0.621 15 P HA 0.053 nan 4.420 nan 0.000 0.274 15 P C -0.616 176.691 177.300 0.011 0.000 1.260 15 P CA -0.102 62.953 63.100 -0.076 0.000 0.793 15 P CB 0.746 32.323 31.700 -0.205 0.000 1.048 16 F N 0.013 119.826 119.950 -0.227 0.000 3.256 16 F HA 0.291 4.819 4.527 0.000 0.000 0.406 16 F C -0.987 174.757 175.800 -0.093 0.000 1.157 16 F CA -0.771 57.160 58.000 -0.114 0.000 1.278 16 F CB -0.374 38.571 39.000 -0.091 0.000 2.424 16 F HN 0.074 nan 8.300 nan 0.000 0.675 17 Y N 1.788 122.198 120.300 0.184 0.000 2.607 17 Y HA 0.256 4.806 4.550 0.000 0.000 0.348 17 Y C 0.717 176.748 175.900 0.217 0.000 1.261 17 Y CA 0.602 58.825 58.100 0.205 0.000 1.480 17 Y CB 0.445 39.071 38.460 0.277 0.000 1.358 17 Y HN 0.515 nan 8.280 nan 0.000 0.630 18 Q N 1.024 120.947 119.800 0.206 0.000 2.303 18 Q HA 0.452 4.792 4.340 0.000 0.000 0.267 18 Q C -1.706 174.330 176.000 0.061 0.000 1.011 18 Q CA -0.505 55.354 55.803 0.093 0.000 0.740 18 Q CB 1.203 29.769 28.738 -0.286 0.000 1.250 18 Q HN 0.543 nan 8.270 nan 0.000 0.458 19 V N 3.860 123.862 119.914 0.148 0.000 2.673 19 V HA 0.383 4.504 4.120 0.000 0.000 0.303 19 V C -0.059 176.033 176.094 -0.003 0.000 1.046 19 V CA 0.145 62.486 62.300 0.069 0.000 1.126 19 V CB 0.995 32.865 31.823 0.079 0.000 0.934 19 V HN 0.628 nan 8.190 nan 0.000 0.487 20 V N 5.386 125.280 119.914 -0.034 0.000 3.108 20 V HA 0.440 4.560 4.120 0.000 0.000 0.287 20 V C -0.877 175.193 176.094 -0.040 0.000 1.436 20 V CA -0.527 61.732 62.300 -0.068 0.000 1.001 20 V CB 2.706 34.392 31.823 -0.228 0.000 1.141 20 V HN 0.559 nan 8.190 nan 0.000 0.443 21 V N 5.654 125.541 119.914 -0.044 0.000 2.406 21 V HA 0.910 5.030 4.120 0.000 0.000 0.272 21 V C 0.640 176.654 176.094 -0.132 0.000 1.043 21 V CA 0.792 62.980 62.300 -0.187 0.000 0.915 21 V CB 0.512 32.037 31.823 -0.497 0.000 0.988 21 V HN 1.358 nan 8.190 nan 0.000 0.466 22 A N 3.899 126.638 122.820 -0.134 0.000 2.583 22 A HA 0.708 5.028 4.320 0.000 0.000 0.299 22 A C -1.225 176.292 177.584 -0.112 0.000 1.258 22 A CA -0.547 51.449 52.037 -0.068 0.000 0.682 22 A CB 1.339 20.369 19.000 0.050 0.000 1.332 22 A HN 0.618 nan 8.150 nan 0.000 0.485 23 D N 0.016 120.379 120.400 -0.062 0.000 2.193 23 D HA 0.339 4.979 4.640 0.000 0.000 0.244 23 D C 1.277 177.558 176.300 -0.032 0.000 1.064 23 D CA 0.474 54.439 54.000 -0.059 0.000 0.845 23 D CB 1.734 42.507 40.800 -0.046 0.000 1.148 23 D HN 0.507 nan 8.370 nan 0.000 0.464 24 S N 3.587 119.267 115.700 -0.033 0.000 2.520 24 S HA -0.192 4.278 4.470 0.000 0.000 0.249 24 S C 1.448 176.043 174.600 -0.008 0.000 0.983 24 S CA 0.720 58.909 58.200 -0.019 0.000 0.958 24 S CB 0.084 63.272 63.200 -0.020 0.000 0.750 24 S HN 0.402 nan 8.310 nan 0.000 0.527 25 R N 1.568 122.063 120.500 -0.009 0.000 2.064 25 R HA 0.310 4.650 4.340 0.000 0.000 0.221 25 R C 0.420 176.722 176.300 0.005 0.000 1.136 25 R CA 0.535 56.633 56.100 -0.003 0.000 0.980 25 R CB -0.731 29.566 30.300 -0.006 0.000 0.876 25 R HN 0.516 nan 8.270 nan 0.000 0.437 26 N N 0.574 119.277 118.700 0.006 0.000 2.345 26 N HA 0.129 4.869 4.740 0.000 0.000 0.243 26 N C -0.491 175.038 175.510 0.030 0.000 1.246 26 N CA 0.152 53.212 53.050 0.017 0.000 0.863 26 N CB 0.527 39.026 38.487 0.020 0.000 1.096 26 N HN 0.299 nan 8.380 nan 0.000 0.446 27 A N 1.598 124.440 122.820 0.037 0.000 2.448 27 A HA 0.062 4.382 4.320 0.000 0.000 0.239 27 A C 1.197 178.822 177.584 0.068 0.000 1.080 27 A CA -0.301 51.763 52.037 0.046 0.000 0.779 27 A CB 0.336 19.363 19.000 0.044 0.000 1.026 27 A HN 0.880 nan 8.150 nan 0.000 0.499 28 R N 1.731 122.273 120.500 0.071 0.000 2.196 28 R HA -0.196 4.144 4.340 0.000 0.000 0.227 28 R C 1.019 177.396 176.300 0.127 0.000 1.108 28 R CA 2.227 58.383 56.100 0.093 0.000 0.884 28 R CB -1.029 29.330 30.300 0.097 0.000 0.839 28 R HN 0.744 nan 8.270 nan 0.000 0.431 29 N N 1.251 120.036 118.700 0.142 0.000 2.571 29 N HA 0.006 4.746 4.740 0.000 0.000 0.189 29 N C 1.031 176.654 175.510 0.188 0.000 1.154 29 N CA 0.945 54.116 53.050 0.203 0.000 0.907 29 N CB -0.095 38.491 38.487 0.165 0.000 0.977 29 N HN 0.505 nan 8.380 nan 0.000 0.449 30 G N 1.247 110.131 108.800 0.140 0.000 2.421 30 G HA2 -0.101 3.860 3.960 0.000 0.000 0.238 30 G HA3 -0.101 3.860 3.960 0.000 0.000 0.238 30 G C 0.339 175.340 174.900 0.169 0.000 1.544 30 G CA -0.297 44.874 45.100 0.119 0.000 1.044 30 G HN 0.295 nan 8.290 nan 0.000 0.537 31 R N -0.708 119.846 120.500 0.091 0.000 2.594 31 R HA 0.415 4.755 4.340 0.000 0.000 0.272 31 R C -0.886 175.472 176.300 0.097 0.000 1.074 31 R CA -0.279 55.833 56.100 0.020 0.000 1.105 31 R CB 0.291 30.554 30.300 -0.061 0.000 1.008 31 R HN 0.421 nan 8.270 nan 0.000 0.472 32 F N 1.510 121.468 119.950 0.013 0.000 2.588 32 F HA 0.447 4.974 4.527 0.000 0.000 0.314 32 F C 0.329 176.121 175.800 -0.013 0.000 1.069 32 F CA -1.304 56.691 58.000 -0.008 0.000 0.931 32 F CB 0.868 39.873 39.000 0.009 0.000 1.260 32 F HN 0.312 nan 8.300 nan 0.000 0.465 33 I N 0.217 120.845 120.570 0.098 0.000 2.141 33 I HA 0.009 4.179 4.170 0.000 0.000 0.236 33 I C 0.445 176.680 176.117 0.196 0.000 1.071 33 I CA 1.173 62.487 61.300 0.023 0.000 1.345 33 I CB 0.018 37.933 38.000 -0.142 0.000 1.066 33 I HN 0.784 nan 8.210 nan 0.000 0.406 34 E N 0.939 121.309 120.200 0.283 0.000 2.292 34 E HA 0.280 4.631 4.350 0.000 0.000 0.272 34 E C -0.633 176.158 176.600 0.318 0.000 0.881 34 E CA -0.822 55.816 56.400 0.397 0.000 0.754 34 E CB 1.752 31.767 29.700 0.524 0.000 1.201 34 E HN -0.058 nan 8.360 nan 0.000 0.425 35 R N 3.631 124.287 120.500 0.259 0.000 2.254 35 R HA 0.448 4.788 4.340 0.000 0.000 0.318 35 R C -1.710 174.649 176.300 0.100 0.000 1.031 35 R CA -0.388 55.724 56.100 0.021 0.000 0.905 35 R CB 1.325 31.536 30.300 -0.149 0.000 1.050 35 R HN 0.378 nan 8.270 nan 0.000 0.456 36 V N 5.441 125.405 119.914 0.084 0.000 2.569 36 V HA 0.571 4.691 4.120 0.000 0.000 0.301 36 V C 0.284 176.439 176.094 0.101 0.000 1.044 36 V CA 0.645 63.014 62.300 0.115 0.000 0.874 36 V CB 1.130 33.044 31.823 0.152 0.000 1.002 36 V HN 1.106 nan 8.190 nan 0.000 0.424 37 G N 5.699 114.570 108.800 0.118 0.000 2.606 37 G HA2 -0.091 3.869 3.960 0.000 0.000 0.285 37 G HA3 -0.091 3.869 3.960 0.000 0.000 0.285 37 G C -0.616 174.428 174.900 0.241 0.000 1.311 37 G CA 1.196 46.362 45.100 0.109 0.000 0.922 37 G HN 2.359 nan 8.290 nan 0.000 0.559 38 F N -4.050 115.951 119.950 0.084 0.000 3.194 38 F HA 0.786 5.313 4.527 0.000 0.000 0.327 38 F C -1.225 174.674 175.800 0.166 0.000 1.141 38 F CA -1.237 56.835 58.000 0.120 0.000 0.862 38 F CB 1.003 40.102 39.000 0.165 0.000 1.447 38 F HN 1.305 nan 8.300 nan 0.000 0.479 39 F N 1.980 122.097 119.950 0.278 0.000 2.619 39 F HA 0.681 5.208 4.527 0.000 0.000 0.308 39 F C -1.988 173.798 175.800 -0.023 0.000 1.097 39 F CA -0.769 57.252 58.000 0.035 0.000 0.953 39 F CB 2.021 41.010 39.000 -0.018 0.000 1.287 39 F HN 0.783 nan 8.300 nan 0.000 0.446 40 N N 5.706 123.633 118.700 -1.287 0.000 2.480 40 N HA 0.467 5.207 4.740 0.000 0.000 0.289 40 N C -2.764 171.998 175.510 -1.247 0.000 1.073 40 N CA -2.255 50.050 53.050 -1.243 0.000 0.885 40 N CB 2.640 40.554 38.487 -0.955 0.000 1.421 40 N HN 0.343 nan 8.380 nan 0.000 0.503 41 P HA 0.141 nan 4.420 nan 0.000 0.258 41 P C -0.150 177.051 177.300 -0.165 0.000 1.559 41 P CA 0.174 63.072 63.100 -0.338 0.000 0.855 41 P CB 0.242 31.977 31.700 0.059 0.000 1.594 42 I N -1.010 119.427 120.570 -0.221 0.000 3.780 42 I HA 0.383 4.553 4.170 0.000 0.000 0.271 42 I C 1.132 177.194 176.117 -0.091 0.000 0.736 42 I CA 0.031 61.266 61.300 -0.109 0.000 2.760 42 I CB -0.889 37.063 38.000 -0.079 0.000 1.523 42 I HN 0.071 nan 8.210 nan 0.000 0.513 43 A N 1.558 124.329 122.820 -0.081 0.000 6.359 43 A HA -0.115 4.205 4.320 0.000 0.000 0.256 43 A C 0.473 178.045 177.584 -0.021 0.000 2.122 43 A CA 1.753 53.764 52.037 -0.045 0.000 0.707 43 A CB -1.674 17.289 19.000 -0.061 0.000 1.048 43 A HN 1.772 nan 8.150 nan 0.000 0.373 44 S N -2.014 113.680 115.700 -0.010 0.000 4.066 44 S HA 0.382 4.852 4.470 0.000 0.000 0.088 44 S C -0.093 174.508 174.600 0.002 0.000 0.858 44 S CA 1.402 59.601 58.200 -0.003 0.000 0.838 44 S CB -0.934 62.267 63.200 0.001 0.000 0.964 44 S HN 2.467 nan 8.310 nan 0.000 0.735 45 E N 1.943 122.143 120.200 0.001 0.000 2.971 45 E HA -0.252 4.098 4.350 0.000 0.000 0.278 45 E C -0.089 176.517 176.600 0.011 0.000 1.009 45 E CA 1.245 57.648 56.400 0.005 0.000 0.862 45 E CB -1.209 28.494 29.700 0.004 0.000 1.436 45 E HN 0.936 nan 8.360 nan 0.000 0.434 46 K N 0.923 121.331 120.400 0.014 0.000 2.408 46 K HA 0.041 4.361 4.320 0.000 0.000 0.231 46 K C 0.319 176.938 176.600 0.031 0.000 1.261 46 K CA 0.400 56.700 56.287 0.021 0.000 1.193 46 K CB 0.337 32.851 32.500 0.024 0.000 1.431 46 K HN 0.126 nan 8.250 nan 0.000 0.243 47 E N -0.659 119.557 120.200 0.027 0.000 3.680 47 E HA -0.258 4.093 4.350 0.000 0.000 0.309 47 E C -0.126 176.499 176.600 0.042 0.000 0.793 47 E CA 1.908 58.327 56.400 0.032 0.000 1.083 47 E CB -0.577 29.144 29.700 0.036 0.000 1.548 47 E HN 0.817 nan 8.360 nan 0.000 0.456 48 E N -3.134 117.092 120.200 0.043 0.000 2.368 48 E HA 0.534 4.885 4.350 0.000 0.000 0.267 48 E C 0.171 176.790 176.600 0.031 0.000 1.216 48 E CA 0.377 56.807 56.400 0.050 0.000 0.891 48 E CB 0.468 30.232 29.700 0.107 0.000 1.524 48 E HN 0.012 nan 8.360 nan 0.000 0.445 49 G N -0.970 107.840 108.800 0.016 0.000 4.120 49 G HA2 0.251 4.211 3.960 0.000 0.000 0.209 49 G HA3 0.251 4.211 3.960 0.000 0.000 0.209 49 G C -0.662 174.179 174.900 -0.098 0.000 1.430 49 G CA 0.561 45.639 45.100 -0.037 0.000 0.975 49 G HN 0.523 nan 8.290 nan 0.000 0.525 50 T N 1.363 115.829 114.554 -0.148 0.000 3.842 50 T HA 0.493 4.843 4.350 0.000 0.000 0.336 50 T C -0.379 174.082 174.700 -0.399 0.000 0.900 50 T CA -0.682 61.240 62.100 -0.296 0.000 1.022 50 T CB 2.406 71.256 68.868 -0.030 0.000 1.068 50 T HN 0.279 nan 8.240 nan 0.000 0.464 51 R N 1.427 121.420 120.500 -0.845 0.000 2.745 51 R HA 0.776 5.116 4.340 0.000 0.000 0.251 51 R C 0.690 176.775 176.300 -0.358 0.000 1.257 51 R CA -0.437 55.337 56.100 -0.543 0.000 1.102 51 R CB 0.056 30.006 30.300 -0.583 0.000 1.151 51 R HN 0.435 nan 8.270 nan 0.000 0.571 52 L N -2.135 118.971 121.223 -0.196 0.000 2.203 52 L HA 0.045 4.385 4.340 0.000 0.000 0.254 52 L C -1.322 175.532 176.870 -0.026 0.000 1.162 52 L CA 0.674 55.459 54.840 -0.091 0.000 1.407 52 L CB -0.140 41.875 42.059 -0.073 0.000 2.645 52 L HN 0.815 nan 8.230 nan 0.000 0.525 53 D N 1.486 121.872 120.400 -0.023 0.000 3.400 53 D HA -0.198 4.442 4.640 0.000 0.000 0.226 53 D C 0.886 177.201 176.300 0.024 0.000 1.152 53 D CA 0.840 54.846 54.000 0.010 0.000 1.008 53 D CB -0.459 40.362 40.800 0.034 0.000 0.866 53 D HN 0.522 nan 8.370 nan 0.000 0.402 54 L N 1.675 122.906 121.223 0.013 0.000 2.131 54 L HA -0.161 4.179 4.340 0.000 0.000 0.210 54 L C 2.422 179.313 176.870 0.036 0.000 1.092 54 L CA 1.555 56.408 54.840 0.022 0.000 0.759 54 L CB -0.586 41.478 42.059 0.009 0.000 0.903 54 L HN 0.415 nan 8.230 nan 0.000 0.435 55 D N 0.599 121.015 120.400 0.027 0.000 2.137 55 D HA -0.263 4.377 4.640 0.000 0.000 0.189 55 D C 2.292 178.616 176.300 0.040 0.000 0.998 55 D CA 1.688 55.702 54.000 0.024 0.000 0.839 55 D CB 0.039 40.845 40.800 0.010 0.000 0.962 55 D HN -0.025 nan 8.370 nan 0.000 0.446 56 R N -0.014 120.519 120.500 0.054 0.000 2.081 56 R HA -0.067 4.273 4.340 0.000 0.000 0.235 56 R C 2.454 178.849 176.300 0.159 0.000 1.131 56 R CA 0.611 56.761 56.100 0.083 0.000 0.960 56 R CB -1.030 29.340 30.300 0.117 0.000 0.856 56 R HN 0.431 nan 8.270 nan 0.000 0.436 57 I N 0.962 121.627 120.570 0.160 0.000 2.185 57 I HA -0.314 3.857 4.170 0.000 0.000 0.246 57 I C 2.380 178.602 176.117 0.176 0.000 1.088 57 I CA 1.624 63.035 61.300 0.185 0.000 1.347 57 I CB -1.385 36.678 38.000 0.105 0.000 1.041 57 I HN 0.083 nan 8.210 nan 0.000 0.415 58 A N 0.230 123.119 122.820 0.115 0.000 1.849 58 A HA -0.329 3.991 4.320 0.000 0.000 0.217 58 A C 2.273 179.917 177.584 0.101 0.000 1.202 58 A CA 2.338 54.430 52.037 0.091 0.000 0.629 58 A CB -1.341 17.696 19.000 0.062 0.000 0.834 58 A HN 0.539 nan 8.150 nan 0.000 0.447 59 H N -1.809 117.238 119.070 -0.040 0.000 2.362 59 H HA -0.260 4.296 4.556 0.000 0.000 0.294 59 H C 1.837 177.095 175.328 -0.115 0.000 1.113 59 H CA 2.495 58.458 56.048 -0.142 0.000 1.253 59 H CB -0.378 29.208 29.762 -0.293 0.000 1.363 59 H HN 0.718 nan 8.280 nan 0.000 0.494 60 W N -0.719 120.582 121.300 0.002 0.000 2.413 60 W HA -0.114 4.547 4.660 0.000 0.000 0.315 60 W C 2.714 179.199 176.519 -0.057 0.000 1.186 60 W CA 1.005 58.319 57.345 -0.051 0.000 1.326 60 W CB -0.514 28.957 29.460 0.019 0.000 1.153 60 W HN -0.042 nan 8.180 nan 0.000 0.489 61 V N 0.860 120.920 119.914 0.243 0.000 2.278 61 V HA -0.322 3.798 4.120 0.000 0.000 0.251 61 V C 2.258 178.396 176.094 0.073 0.000 1.062 61 V CA 2.145 64.520 62.300 0.125 0.000 1.038 61 V CB -1.809 30.066 31.823 0.086 0.000 0.646 61 V HN 0.448 nan 8.190 nan 0.000 0.447 62 G N -1.585 107.240 108.800 0.041 0.000 2.422 62 G HA2 -0.219 3.742 3.960 0.000 0.000 0.218 62 G HA3 -0.219 3.742 3.960 0.000 0.000 0.218 62 G C 1.407 176.297 174.900 -0.018 0.000 1.140 62 G CA 0.355 45.457 45.100 0.003 0.000 0.775 62 G HN 0.560 nan 8.290 nan 0.000 0.545 63 Q N -0.273 119.504 119.800 -0.039 0.000 2.466 63 Q HA 0.244 4.585 4.340 0.000 0.000 0.210 63 Q C 1.568 177.600 176.000 0.054 0.000 0.961 63 Q CA 0.346 56.126 55.803 -0.038 0.000 0.953 63 Q CB 0.229 28.885 28.738 -0.135 0.000 1.011 63 Q HN 0.537 nan 8.270 nan 0.000 0.516 64 G N -0.151 108.686 108.800 0.063 0.000 2.192 64 G HA2 -0.196 3.764 3.960 0.000 0.000 0.193 64 G HA3 -0.196 3.764 3.960 0.000 0.000 0.193 64 G C 0.183 175.120 174.900 0.062 0.000 0.999 64 G CA -0.181 44.953 45.100 0.056 0.000 0.659 64 G HN 0.470 nan 8.290 nan 0.000 0.503 65 A N -0.140 122.741 122.820 0.101 0.000 2.346 65 A HA 0.774 5.094 4.320 0.000 0.000 0.252 65 A C 0.626 178.224 177.584 0.024 0.000 1.089 65 A CA 1.209 53.279 52.037 0.055 0.000 0.797 65 A CB 0.548 19.615 19.000 0.112 0.000 1.047 65 A HN 0.723 nan 8.150 nan 0.000 0.494 66 T N 0.363 114.909 114.554 -0.012 0.000 2.932 66 T HA 0.554 4.904 4.350 0.000 0.000 0.289 66 T C -0.841 173.846 174.700 -0.021 0.000 1.039 66 T CA -0.107 61.985 62.100 -0.013 0.000 1.024 66 T CB 1.222 70.077 68.868 -0.022 0.000 1.090 66 T HN 0.533 nan 8.240 nan 0.000 0.496 67 I N 1.616 122.175 120.570 -0.019 0.000 2.433 67 I HA 0.534 4.704 4.170 0.000 0.000 0.292 67 I C 0.193 176.287 176.117 -0.039 0.000 1.001 67 I CA -0.156 61.127 61.300 -0.028 0.000 1.119 67 I CB 1.841 39.828 38.000 -0.022 0.000 1.289 67 I HN 0.592 nan 8.210 nan 0.000 0.438 68 S N 4.331 120.001 115.700 -0.051 0.000 2.614 68 S HA 0.190 4.660 4.470 0.000 0.000 0.265 68 S C 0.909 175.464 174.600 -0.074 0.000 1.303 68 S CA -0.285 57.879 58.200 -0.059 0.000 1.000 68 S CB 0.534 63.696 63.200 -0.064 0.000 0.935 68 S HN 0.709 nan 8.310 nan 0.000 0.551 69 D N 1.810 122.165 120.400 -0.075 0.000 2.137 69 D HA -0.157 4.483 4.640 0.000 0.000 0.193 69 D C 2.003 178.230 176.300 -0.122 0.000 0.993 69 D CA 1.397 55.346 54.000 -0.085 0.000 0.846 69 D CB -0.419 40.335 40.800 -0.077 0.000 0.990 69 D HN 0.484 nan 8.370 nan 0.000 0.448 70 R N 1.249 121.655 120.500 -0.158 0.000 2.115 70 R HA -0.160 4.180 4.340 0.000 0.000 0.239 70 R C 2.323 178.462 176.300 -0.268 0.000 1.133 70 R CA 1.725 57.681 56.100 -0.241 0.000 0.935 70 R CB -1.253 28.863 30.300 -0.307 0.000 0.853 70 R HN 0.203 nan 8.270 nan 0.000 0.433 71 V N 0.622 120.401 119.914 -0.225 0.000 2.324 71 V HA -0.222 3.898 4.120 0.000 0.000 0.250 71 V C 2.111 178.118 176.094 -0.146 0.000 1.060 71 V CA 2.569 64.754 62.300 -0.192 0.000 1.042 71 V CB -0.960 30.791 31.823 -0.120 0.000 0.650 71 V HN 0.528 nan 8.190 nan 0.000 0.450 72 A N -0.388 122.365 122.820 -0.113 0.000 2.024 72 A HA -0.017 4.304 4.320 0.000 0.000 0.220 72 A C 2.369 179.897 177.584 -0.093 0.000 1.164 72 A CA 2.080 54.067 52.037 -0.083 0.000 0.643 72 A CB -0.863 18.098 19.000 -0.066 0.000 0.806 72 A HN 0.956 nan 8.150 nan 0.000 0.451 73 A N -0.436 122.307 122.820 -0.128 0.000 2.014 73 A HA 0.139 4.459 4.320 0.000 0.000 0.218 73 A C 2.079 179.583 177.584 -0.132 0.000 1.163 73 A CA 1.047 53.008 52.037 -0.127 0.000 0.652 73 A CB -0.398 18.510 19.000 -0.153 0.000 0.808 73 A HN 0.471 nan 8.150 nan 0.000 0.449 74 L N -0.096 121.026 121.223 -0.168 0.000 1.988 74 L HA -0.195 4.145 4.340 0.000 0.000 0.207 74 L C 2.584 179.403 176.870 -0.084 0.000 1.071 74 L CA 1.848 56.601 54.840 -0.145 0.000 0.744 74 L CB -0.922 41.033 42.059 -0.173 0.000 0.893 74 L HN 0.555 nan 8.230 nan 0.000 0.433 75 I N -1.521 119.006 120.570 -0.072 0.000 2.236 75 I HA -0.328 3.842 4.170 0.000 0.000 0.249 75 I C 2.500 178.593 176.117 -0.040 0.000 1.102 75 I CA 1.614 62.887 61.300 -0.046 0.000 1.365 75 I CB -0.708 37.272 38.000 -0.034 0.000 1.051 75 I HN 0.200 nan 8.210 nan 0.000 0.420 76 K N 1.372 121.744 120.400 -0.046 0.000 2.007 76 K HA -0.102 4.218 4.320 0.000 0.000 0.206 76 K C 2.065 178.644 176.600 -0.036 0.000 1.047 76 K CA 1.621 57.885 56.287 -0.038 0.000 0.937 76 K CB -0.431 32.044 32.500 -0.042 0.000 0.718 76 K HN 0.470 nan 8.250 nan 0.000 0.438 77 E N 0.914 121.088 120.200 -0.044 0.000 2.273 77 E HA -0.130 4.221 4.350 0.000 0.000 0.198 77 E C 0.521 177.106 176.600 -0.025 0.000 1.002 77 E CA 0.456 56.836 56.400 -0.034 0.000 0.828 77 E CB 0.106 29.782 29.700 -0.040 0.000 0.747 77 E HN -0.051 nan 8.360 nan 0.000 0.491 78 V N 2.812 122.709 119.914 -0.029 0.000 2.333 78 V HA 0.076 4.196 4.120 0.000 0.000 0.274 78 V C -0.820 175.261 176.094 -0.021 0.000 1.028 78 V CA -1.033 61.253 62.300 -0.024 0.000 0.851 78 V CB 0.769 32.574 31.823 -0.029 0.000 1.000 78 V HN 0.164 nan 8.190 nan 0.000 0.456 79 N N 6.573 125.263 118.700 -0.016 0.000 2.276 79 N HA -0.079 4.662 4.740 0.000 0.000 0.279 79 N C -0.179 175.323 175.510 -0.013 0.000 1.379 79 N CA 0.525 53.567 53.050 -0.013 0.000 0.886 79 N CB 0.168 38.649 38.487 -0.011 0.000 1.199 79 N HN 0.636 nan 8.380 nan 0.000 0.493 80 K N 1.804 122.197 120.400 -0.013 0.000 2.395 80 K HA 0.095 4.415 4.320 0.000 0.000 0.283 80 K C 0.747 177.342 176.600 -0.007 0.000 1.068 80 K CA -0.115 56.166 56.287 -0.011 0.000 1.039 80 K CB 0.546 33.040 32.500 -0.010 0.000 0.924 80 K HN 0.602 nan 8.250 nan 0.000 0.468 81 A N 3.320 126.135 122.820 -0.007 0.000 1.942 81 A HA 0.203 4.523 4.320 0.000 0.000 0.209 81 A C 0.925 178.508 177.584 -0.002 0.000 1.214 81 A CA 0.771 52.806 52.037 -0.005 0.000 0.686 81 A CB 0.199 19.195 19.000 -0.005 0.000 0.871 81 A HN 0.687 nan 8.150 nan 0.000 0.460 82 A N 0.000 122.820 122.820 -0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.039 52.037 0.003 0.000 0.836 82 A CB 0.000 19.003 19.000 0.005 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486