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 2hlq_1_A DATA FIRST_RESID 32 DATA SEQUENCE ALcAFKDPYQ QDLGIGESRI SHENGTILcS KGSTcYGLWE KSKGDINLVK DATA SEQUENCE QGcWSHIGDP QEcHYEEcVV TTTPPSIQNG TYRFcccSTD LcNVNFTENF 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.583 177.584 -0.001 0.000 1.274 32 A CA 0.000 52.037 52.037 0.001 0.000 0.836 32 A CB 0.000 19.008 19.000 0.014 0.000 0.831 33 L N 1.194 122.418 121.223 0.001 0.000 2.319 33 L HA 0.661 5.168 4.340 0.278 0.000 0.280 33 L C -0.380 176.494 176.870 0.007 0.000 1.099 33 L CA 0.156 54.996 54.840 -0.000 0.000 0.828 33 L CB 0.269 42.326 42.059 -0.003 0.000 1.150 33 L HN 0.759 nan 8.230 nan 0.000 0.442 34 c N 3.824 122.430 118.600 0.009 0.000 2.614 34 c HA 0.832 5.569 4.570 0.278 0.000 0.320 34 c C 0.561 174.660 174.090 0.015 0.000 1.200 34 c CA -1.100 55.234 56.329 0.008 0.000 1.700 34 c CB 1.139 43.653 42.510 0.006 0.000 2.275 34 c HN 1.036 nan 8.230 nan 0.000 0.492 35 A N 1.428 124.246 122.820 -0.003 0.000 2.483 35 A HA 0.527 5.014 4.320 0.278 0.000 0.238 35 A C -0.819 176.768 177.584 0.004 0.000 1.070 35 A CA 0.340 52.378 52.037 0.002 0.000 0.770 35 A CB 0.036 19.025 19.000 -0.019 0.000 1.008 35 A HN 0.905 nan 8.150 nan 0.000 0.497 36 F N 1.377 121.253 119.950 -0.123 0.000 2.547 36 F HA 0.660 5.296 4.527 0.181 0.000 0.316 36 F C -0.368 175.363 175.800 -0.114 0.000 1.121 36 F CA -0.606 57.315 58.000 -0.133 0.000 0.911 36 F CB 1.664 40.600 39.000 -0.107 0.000 1.179 36 F HN 0.593 nan 8.300 nan 0.000 0.443 37 K N 4.859 124.563 120.400 -1.159 0.000 2.565 37 K HA 0.385 4.872 4.320 0.278 0.000 0.251 37 K C -2.483 173.519 176.600 -0.998 0.000 0.956 37 K CA -0.501 55.182 56.287 -1.006 0.000 0.809 37 K CB 1.484 33.698 32.500 -0.477 0.000 1.267 37 K HN 0.684 nan 8.250 nan 0.000 0.438 38 D N 5.864 125.770 120.400 -0.824 0.000 2.333 38 D HA 0.171 4.978 4.640 0.278 0.000 0.225 38 D C -2.026 174.194 176.300 -0.133 0.000 1.345 38 D CA -1.460 52.359 54.000 -0.301 0.000 0.971 38 D CB 1.814 42.559 40.800 -0.092 0.000 1.451 38 D HN 0.291 nan 8.370 nan 0.000 0.561 39 P HA -0.038 nan 4.420 nan 0.000 0.230 39 P C 0.569 177.614 177.300 -0.426 0.000 1.158 39 P CA 0.702 63.566 63.100 -0.392 0.000 0.769 39 P CB 0.004 31.341 31.700 -0.605 0.000 0.807 40 Y N -0.919 119.415 120.300 0.056 0.000 2.458 40 Y HA 0.174 4.820 4.550 0.159 0.000 0.256 40 Y C 2.678 178.635 175.900 0.096 0.000 1.159 40 Y CA -0.227 57.911 58.100 0.064 0.000 1.261 40 Y CB -0.309 38.183 38.460 0.053 0.000 1.119 40 Y HN -0.064 nan 8.280 nan 0.000 0.524 41 Q N 0.911 120.860 119.800 0.249 0.000 2.123 41 Q HA -0.178 4.329 4.340 0.278 0.000 0.199 41 Q C 1.551 177.669 176.000 0.197 0.000 0.966 41 Q CA 1.414 57.376 55.803 0.266 0.000 0.845 41 Q CB 0.095 29.088 28.738 0.423 0.000 0.907 41 Q HN 0.468 nan 8.270 nan 0.000 0.439 42 Q N 0.690 120.584 119.800 0.156 0.000 2.226 42 Q HA -0.153 4.354 4.340 0.278 0.000 0.204 42 Q C 1.556 177.592 176.000 0.060 0.000 0.975 42 Q CA 1.473 57.321 55.803 0.074 0.000 0.866 42 Q CB -0.171 28.554 28.738 -0.021 0.000 0.915 42 Q HN 0.442 nan 8.270 nan 0.000 0.440 43 D N 0.420 120.868 120.400 0.079 0.000 2.087 43 D HA -0.131 4.675 4.640 0.278 0.000 0.192 43 D C 1.681 178.017 176.300 0.060 0.000 0.993 43 D CA 1.156 55.197 54.000 0.067 0.000 0.828 43 D CB -0.042 40.811 40.800 0.088 0.000 0.968 43 D HN 0.168 nan 8.370 nan 0.000 0.448 44 L N -1.605 119.662 121.223 0.073 0.000 2.554 44 L HA 0.267 4.774 4.340 0.278 0.000 0.225 44 L C 1.391 178.296 176.870 0.059 0.000 1.104 44 L CA 0.439 55.315 54.840 0.059 0.000 0.866 44 L CB 0.270 42.364 42.059 0.059 0.000 1.047 44 L HN 0.358 nan 8.230 nan 0.000 0.468 45 G N 1.342 110.188 108.800 0.076 0.000 2.160 45 G HA2 -0.275 3.851 3.960 0.278 0.000 0.244 45 G HA3 -0.275 3.851 3.960 0.278 0.000 0.244 45 G C 0.219 175.159 174.900 0.067 0.000 1.022 45 G CA -0.279 44.865 45.100 0.073 0.000 0.741 45 G HN 0.264 nan 8.290 nan 0.000 0.508 46 I N 0.652 121.272 120.570 0.083 0.000 2.741 46 I HA 0.272 4.609 4.170 0.278 0.000 0.288 46 I C 1.832 177.984 176.117 0.059 0.000 1.192 46 I CA 1.783 63.129 61.300 0.077 0.000 1.426 46 I CB 0.302 38.365 38.000 0.104 0.000 1.367 46 I HN 0.956 nan 8.210 nan 0.000 0.563 47 G N 4.562 113.381 108.800 0.031 0.000 2.187 47 G HA2 -0.361 3.765 3.960 0.278 0.000 0.261 47 G HA3 -0.361 3.765 3.960 0.278 0.000 0.261 47 G C 0.992 175.851 174.900 -0.069 0.000 1.000 47 G CA 0.754 45.849 45.100 -0.009 0.000 0.718 47 G HN 0.774 nan 8.290 nan 0.000 0.519 48 E N 1.598 121.776 120.200 -0.037 0.000 2.097 48 E HA -0.149 4.368 4.350 0.278 0.000 0.196 48 E C 2.636 179.185 176.600 -0.085 0.000 1.000 48 E CA 2.254 58.624 56.400 -0.050 0.000 0.804 48 E CB -0.532 29.184 29.700 0.026 0.000 0.740 48 E HN 0.898 nan 8.360 nan 0.000 0.454 49 S N -0.473 115.194 115.700 -0.055 0.000 2.469 49 S HA -0.103 4.533 4.470 0.278 0.000 0.238 49 S C 1.795 176.346 174.600 -0.081 0.000 0.998 49 S CA 0.809 58.977 58.200 -0.053 0.000 0.957 49 S CB -0.242 62.941 63.200 -0.029 0.000 0.764 49 S HN 0.273 nan 8.310 nan 0.000 0.514 50 R N -0.023 120.410 120.500 -0.111 0.000 2.254 50 R HA 0.417 4.924 4.340 0.278 0.000 0.195 50 R C -0.044 176.127 176.300 -0.215 0.000 0.957 50 R CA 0.193 56.218 56.100 -0.126 0.000 1.024 50 R CB 0.056 30.298 30.300 -0.097 0.000 0.952 50 R HN 0.426 nan 8.270 nan 0.000 0.484 51 I N 0.666 121.036 120.570 -0.334 0.000 2.359 51 I HA 0.084 4.421 4.170 0.278 0.000 0.294 51 I C 0.042 175.869 176.117 -0.484 0.000 0.987 51 I CA -0.436 60.516 61.300 -0.579 0.000 1.225 51 I CB 1.932 39.326 38.000 -1.010 0.000 1.366 51 I HN -0.125 nan 8.210 nan 0.000 0.466 52 S N 5.165 120.635 115.700 -0.384 0.000 2.420 52 S HA 0.276 4.913 4.470 0.278 0.000 0.313 52 S C 0.968 175.425 174.600 -0.237 0.000 1.079 52 S CA -0.558 57.499 58.200 -0.239 0.000 1.104 52 S CB 0.199 63.335 63.200 -0.107 0.000 0.969 52 S HN 0.545 nan 8.310 nan 0.000 0.471 53 H N 3.256 122.303 119.070 -0.039 0.000 2.428 53 H HA -0.003 4.701 4.556 0.248 0.000 0.296 53 H C 1.876 177.227 175.328 0.038 0.000 1.062 53 H CA 1.327 57.392 56.048 0.027 0.000 1.350 53 H CB 0.182 29.957 29.762 0.020 0.000 1.403 53 H HN 0.779 nan 8.280 nan 0.000 0.533 54 E N 0.900 121.169 120.200 0.114 0.000 2.028 54 E HA -0.133 4.383 4.350 0.278 0.000 0.191 54 E C 1.342 177.974 176.600 0.052 0.000 0.988 54 E CA 0.794 57.237 56.400 0.071 0.000 0.799 54 E CB 0.261 29.988 29.700 0.044 0.000 0.755 54 E HN 0.362 nan 8.360 nan 0.000 0.447 55 N N -0.582 118.138 118.700 0.032 0.000 2.373 55 N HA 0.021 4.928 4.740 0.278 0.000 0.181 55 N C 0.630 176.165 175.510 0.041 0.000 1.082 55 N CA 0.950 54.015 53.050 0.026 0.000 0.885 55 N CB 1.008 39.499 38.487 0.006 0.000 0.977 55 N HN 0.286 nan 8.380 nan 0.000 0.462 56 G N 1.705 110.545 108.800 0.066 0.000 2.289 56 G HA2 -0.242 3.885 3.960 0.278 0.000 0.280 56 G HA3 -0.242 3.885 3.960 0.278 0.000 0.280 56 G C 0.043 175.014 174.900 0.118 0.000 1.089 56 G CA 0.775 45.949 45.100 0.124 0.000 0.939 56 G HN 0.519 nan 8.290 nan 0.000 0.499 57 T N -2.442 112.147 114.554 0.058 0.000 2.906 57 T HA 0.792 5.309 4.350 0.278 0.000 0.295 57 T C -0.342 174.323 174.700 -0.057 0.000 1.075 57 T CA -0.632 61.486 62.100 0.031 0.000 1.005 57 T CB 3.104 71.967 68.868 -0.008 0.000 1.136 57 T HN 1.214 nan 8.240 nan 0.000 0.498 58 I N 1.801 122.358 120.570 -0.022 0.000 2.569 58 I HA 0.539 4.875 4.170 0.278 0.000 0.290 58 I C -1.599 174.492 176.117 -0.044 0.000 1.088 58 I CA -1.572 59.670 61.300 -0.097 0.000 1.047 58 I CB 1.812 39.785 38.000 -0.046 0.000 1.237 58 I HN 0.734 nan 8.210 nan 0.000 0.421 59 L N 8.810 129.996 121.223 -0.063 0.000 2.295 59 L HA 0.413 4.920 4.340 0.278 0.000 0.288 59 L C -0.512 176.346 176.870 -0.021 0.000 1.079 59 L CA 0.177 54.995 54.840 -0.036 0.000 0.830 59 L CB -0.067 41.968 42.059 -0.039 0.000 1.200 59 L HN 0.689 nan 8.230 nan 0.000 0.438 60 c N 1.715 120.308 118.600 -0.011 0.000 2.403 60 c HA 0.551 5.288 4.570 0.278 0.000 0.361 60 c C 1.032 175.103 174.090 -0.031 0.000 1.274 60 c CA -0.760 55.559 56.329 -0.016 0.000 2.433 60 c CB 0.871 43.365 42.510 -0.027 0.000 2.323 60 c HN 0.870 nan 8.230 nan 0.000 0.614 61 S N 1.156 116.826 115.700 -0.050 0.000 2.584 61 S HA 0.120 4.757 4.470 0.278 0.000 0.270 61 S C 0.088 174.662 174.600 -0.045 0.000 1.346 61 S CA -0.350 57.833 58.200 -0.028 0.000 1.018 61 S CB 0.248 63.456 63.200 0.013 0.000 0.899 61 S HN 0.511 nan 8.310 nan 0.000 0.542 62 K N 1.249 121.641 120.400 -0.014 0.000 2.484 62 K HA 0.196 4.683 4.320 0.278 0.000 0.280 62 K C 1.359 177.952 176.600 -0.011 0.000 1.013 62 K CA 1.016 57.298 56.287 -0.007 0.000 1.029 62 K CB 0.058 32.562 32.500 0.008 0.000 0.902 62 K HN 1.042 nan 8.250 nan 0.000 0.481 63 G N 1.841 110.635 108.800 -0.011 0.000 2.199 63 G HA2 -0.250 3.877 3.960 0.278 0.000 0.254 63 G HA3 -0.250 3.877 3.960 0.278 0.000 0.254 63 G C 0.072 174.936 174.900 -0.060 0.000 0.982 63 G CA 0.243 45.340 45.100 -0.005 0.000 0.632 63 G HN 0.502 nan 8.290 nan 0.000 0.529 64 S N 1.071 116.684 115.700 -0.145 0.000 2.508 64 S HA 0.691 5.328 4.470 0.278 0.000 0.284 64 S C 0.670 175.225 174.600 -0.075 0.000 1.192 64 S CA 0.245 58.288 58.200 -0.262 0.000 1.070 64 S CB 1.695 64.581 63.200 -0.522 0.000 1.004 64 S HN 1.033 nan 8.310 nan 0.000 0.493 65 T N -0.508 114.057 114.554 0.017 0.000 2.884 65 T HA 0.649 5.166 4.350 0.278 0.000 0.277 65 T C 0.058 174.876 174.700 0.197 0.000 0.976 65 T CA -0.679 61.492 62.100 0.119 0.000 0.956 65 T CB 0.367 69.345 68.868 0.184 0.000 1.113 65 T HN 0.567 nan 8.240 nan 0.000 0.554 66 c N 1.013 119.722 118.600 0.182 0.000 2.562 66 c HA 0.891 5.628 4.570 0.278 0.000 0.332 66 c C -0.850 173.314 174.090 0.124 0.000 1.201 66 c CA -0.966 55.445 56.329 0.136 0.000 1.803 66 c CB 0.456 42.980 42.510 0.025 0.000 2.328 66 c HN 1.015 nan 8.230 nan 0.000 0.500 67 Y N -0.677 119.584 120.300 -0.065 0.000 2.581 67 Y HA 0.851 5.555 4.550 0.256 0.000 0.345 67 Y C -0.303 175.409 175.900 -0.313 0.000 1.036 67 Y CA -0.820 57.067 58.100 -0.355 0.000 1.042 67 Y CB 1.283 39.435 38.460 -0.512 0.000 1.289 67 Y HN 0.866 nan 8.280 nan 0.000 0.471 68 G N 1.582 110.171 108.800 -0.351 0.000 2.620 68 G HA2 0.593 4.720 3.960 0.278 0.000 0.301 68 G HA3 0.593 4.720 3.960 0.278 0.000 0.301 68 G C -2.697 171.995 174.900 -0.347 0.000 1.347 68 G CA -0.974 43.809 45.100 -0.527 0.000 0.971 68 G HN 0.826 nan 8.290 nan 0.000 0.488 69 L N 1.474 122.415 121.223 -0.470 0.000 2.406 69 L HA 0.766 5.273 4.340 0.278 0.000 0.272 69 L C -1.221 175.506 176.870 -0.238 0.000 0.980 69 L CA -1.038 53.763 54.840 -0.066 0.000 0.831 69 L CB 1.141 43.301 42.059 0.168 0.000 1.253 69 L HN 0.611 nan 8.230 nan 0.000 0.406 70 W N 3.465 124.786 121.300 0.035 0.000 2.799 70 W HA 0.564 5.404 4.660 0.300 0.000 0.349 70 W C -0.624 175.915 176.519 0.034 0.000 1.100 70 W CA -0.719 56.641 57.345 0.025 0.000 1.174 70 W CB 2.284 31.734 29.460 -0.016 0.000 1.427 70 W HN 0.430 nan 8.180 nan 0.000 0.547 71 E N 1.467 121.805 120.200 0.229 0.000 2.248 71 E HA 0.311 4.828 4.350 0.278 0.000 0.267 71 E C -0.934 175.705 176.600 0.065 0.000 0.877 71 E CA -0.827 55.596 56.400 0.039 0.000 0.759 71 E CB 3.329 32.963 29.700 -0.110 0.000 1.182 71 E HN 0.130 nan 8.360 nan 0.000 0.418 72 K N 1.326 121.738 120.400 0.021 0.000 2.324 72 K HA 0.539 5.026 4.320 0.278 0.000 0.253 72 K C -1.459 175.148 176.600 0.011 0.000 0.932 72 K CA -0.536 55.780 56.287 0.048 0.000 0.799 72 K CB 1.532 34.078 32.500 0.078 0.000 1.154 72 K HN 0.400 nan 8.250 nan 0.000 0.425 73 S N 3.197 118.908 115.700 0.020 0.000 2.706 73 S HA 0.233 4.870 4.470 0.278 0.000 0.270 73 S C -1.325 173.285 174.600 0.016 0.000 1.163 73 S CA -0.761 57.444 58.200 0.007 0.000 1.042 73 S CB 1.179 64.375 63.200 -0.007 0.000 1.079 73 S HN 0.744 nan 8.310 nan 0.000 0.474 74 K N 0.878 121.289 120.400 0.017 0.000 3.161 74 K HA -0.154 4.333 4.320 0.278 0.000 0.270 74 K C 0.338 176.948 176.600 0.017 0.000 1.115 74 K CA 0.668 56.964 56.287 0.015 0.000 0.789 74 K CB -1.325 31.180 32.500 0.009 0.000 1.256 74 K HN 0.763 nan 8.250 nan 0.000 0.492 75 G N 1.431 110.244 108.800 0.021 0.000 3.963 75 G HA2 0.152 4.278 3.960 0.278 0.000 0.315 75 G HA3 0.152 4.278 3.960 0.278 0.000 0.315 75 G C -0.781 174.141 174.900 0.037 0.000 1.254 75 G CA -0.366 44.752 45.100 0.032 0.000 1.395 75 G HN 0.189 nan 8.290 nan 0.000 0.538 76 D N 1.893 122.315 120.400 0.037 0.000 2.336 76 D HA 0.177 4.984 4.640 0.278 0.000 0.249 76 D C 0.259 176.601 176.300 0.071 0.000 1.213 76 D CA -0.213 53.814 54.000 0.045 0.000 0.870 76 D CB 0.610 41.430 40.800 0.034 0.000 1.076 76 D HN 0.185 nan 8.370 nan 0.000 0.483 77 I N 3.895 124.523 120.570 0.097 0.000 2.304 77 I HA 0.206 4.543 4.170 0.278 0.000 0.291 77 I C -0.062 176.178 176.117 0.206 0.000 1.018 77 I CA -0.714 60.685 61.300 0.165 0.000 1.260 77 I CB 0.863 38.970 38.000 0.179 0.000 1.390 77 I HN 0.154 nan 8.210 nan 0.000 0.475 78 N N 5.956 124.791 118.700 0.225 0.000 2.392 78 N HA 0.379 5.286 4.740 0.278 0.000 0.283 78 N C -0.889 174.765 175.510 0.239 0.000 1.003 78 N CA -0.623 52.539 53.050 0.188 0.000 0.892 78 N CB 2.046 40.590 38.487 0.096 0.000 1.193 78 N HN 0.368 nan 8.380 nan 0.000 0.487 79 L N 3.121 124.440 121.223 0.160 0.000 2.360 79 L HA 0.226 4.733 4.340 0.278 0.000 0.276 79 L C 0.421 177.193 176.870 -0.163 0.000 1.121 79 L CA 0.373 55.122 54.840 -0.152 0.000 0.845 79 L CB 0.633 42.597 42.059 -0.158 0.000 1.143 79 L HN 0.435 nan 8.230 nan 0.000 0.452 80 V N 3.845 123.626 119.914 -0.221 0.000 2.599 80 V HA 0.283 4.570 4.120 0.278 0.000 0.237 80 V C 0.750 176.767 176.094 -0.128 0.000 1.081 80 V CA 0.570 62.819 62.300 -0.084 0.000 1.107 80 V CB -0.285 31.569 31.823 0.052 0.000 0.808 80 V HN 0.755 nan 8.190 nan 0.000 0.486 81 K N -0.229 120.050 120.400 -0.202 0.000 2.556 81 K HA 0.655 5.142 4.320 0.278 0.000 0.274 81 K C -1.558 174.779 176.600 -0.438 0.000 0.966 81 K CA -0.527 55.633 56.287 -0.210 0.000 0.865 81 K CB 2.864 35.411 32.500 0.079 0.000 1.444 81 K HN 0.153 nan 8.250 nan 0.000 0.433 82 Q N -0.318 119.123 119.800 -0.598 0.000 2.340 82 Q HA 0.684 5.191 4.340 0.278 0.000 0.276 82 Q C -0.770 174.765 176.000 -0.776 0.000 1.048 82 Q CA -0.767 54.533 55.803 -0.838 0.000 0.832 82 Q CB 2.697 31.101 28.738 -0.556 0.000 1.373 82 Q HN 0.868 nan 8.270 nan 0.000 0.409 83 G N -0.134 108.095 108.800 -0.953 0.000 2.392 83 G HA2 0.213 4.340 3.960 0.278 0.000 0.260 83 G HA3 0.213 4.340 3.960 0.278 0.000 0.260 83 G C -1.253 173.640 174.900 -0.012 0.000 1.226 83 G CA -0.627 44.326 45.100 -0.245 0.000 0.913 83 G HN 0.662 nan 8.290 nan 0.000 0.483 84 c N 0.962 119.720 118.600 0.263 0.000 2.527 84 c HA 0.563 5.299 4.570 0.278 0.000 0.396 84 c C 1.038 175.487 174.090 0.597 0.000 1.289 84 c CA -0.193 56.331 56.329 0.325 0.000 2.047 84 c CB 0.051 42.695 42.510 0.223 0.000 2.568 84 c HN 0.593 nan 8.230 nan 0.000 0.573 85 W N 1.564 123.026 121.300 0.270 0.000 4.389 85 W HA 0.240 5.058 4.660 0.263 0.000 0.235 85 W C 0.541 177.180 176.519 0.200 0.000 3.208 85 W CA 0.210 57.718 57.345 0.271 0.000 1.549 85 W CB -0.437 29.195 29.460 0.286 0.000 2.019 85 W HN 0.662 nan 8.180 nan 0.000 0.401 86 S N 0.500 116.183 115.700 -0.028 0.000 2.638 86 S HA 0.491 5.128 4.470 0.278 0.000 0.298 86 S C -0.902 173.739 174.600 0.069 0.000 1.111 86 S CA -0.528 57.618 58.200 -0.089 0.000 1.027 86 S CB 1.982 65.082 63.200 -0.166 0.000 1.064 86 S HN 0.333 nan 8.310 nan 0.000 0.525 87 H N 0.009 119.044 119.070 -0.059 0.000 2.616 87 H HA 0.424 5.144 4.556 0.273 0.000 0.353 87 H C -0.096 175.225 175.328 -0.012 0.000 1.170 87 H CA -0.983 55.055 56.048 -0.017 0.000 1.212 87 H CB 1.271 31.021 29.762 -0.019 0.000 1.653 87 H HN 0.529 nan 8.280 nan 0.000 0.537 88 I N 1.290 121.932 120.570 0.120 0.000 2.906 88 I HA -0.216 4.121 4.170 0.278 0.000 0.301 88 I C 1.361 177.526 176.117 0.080 0.000 1.221 88 I CA 1.615 62.969 61.300 0.090 0.000 1.435 88 I CB 0.086 38.134 38.000 0.079 0.000 1.345 88 I HN 1.086 nan 8.210 nan 0.000 0.558 89 G N 3.892 112.731 108.800 0.066 0.000 2.217 89 G HA2 -0.226 3.901 3.960 0.278 0.000 0.246 89 G HA3 -0.226 3.901 3.960 0.278 0.000 0.246 89 G C 0.102 175.016 174.900 0.022 0.000 0.990 89 G CA -0.227 44.898 45.100 0.043 0.000 0.627 89 G HN 0.600 nan 8.290 nan 0.000 0.522 90 D N 1.129 121.539 120.400 0.018 0.000 2.400 90 D HA 0.377 5.184 4.640 0.278 0.000 0.238 90 D C -0.451 175.840 176.300 -0.014 0.000 1.157 90 D CA -1.072 52.916 54.000 -0.021 0.000 0.889 90 D CB 0.642 41.413 40.800 -0.047 0.000 1.199 90 D HN 0.089 nan 8.370 nan 0.000 0.436 91 P HA -0.138 nan 4.420 nan 0.000 0.216 91 P C -0.214 177.091 177.300 0.009 0.000 1.154 91 P CA 1.380 64.471 63.100 -0.015 0.000 0.865 91 P CB 0.297 31.976 31.700 -0.035 0.000 0.789 92 Q N -0.257 119.542 119.800 -0.002 0.000 2.558 92 Q HA 0.215 4.722 4.340 0.278 0.000 0.252 92 Q C -0.604 175.437 176.000 0.068 0.000 1.015 92 Q CA -0.268 55.568 55.803 0.054 0.000 0.720 92 Q CB 1.399 30.183 28.738 0.077 0.000 1.215 92 Q HN 0.295 nan 8.270 nan 0.000 0.500 93 E N 0.769 121.012 120.200 0.071 0.000 2.373 93 E HA 0.155 4.672 4.350 0.278 0.000 0.263 93 E C -0.708 175.886 176.600 -0.010 0.000 1.073 93 E CA -0.214 56.183 56.400 -0.005 0.000 0.894 93 E CB 1.395 31.080 29.700 -0.024 0.000 1.008 93 E HN 0.380 nan 8.360 nan 0.000 0.420 94 c N 3.693 122.252 118.600 -0.068 0.000 2.281 94 c HA 0.265 5.001 4.570 0.278 0.000 0.325 94 c C -0.076 173.879 174.090 -0.225 0.000 1.282 94 c CA -0.392 55.978 56.329 0.069 0.000 1.640 94 c CB -0.629 42.068 42.510 0.312 0.000 2.288 94 c HN 0.710 nan 8.230 nan 0.000 0.507 95 H N 4.625 123.781 119.070 0.144 0.000 2.562 95 H HA 0.211 4.936 4.556 0.281 0.000 0.249 95 H C -1.157 174.127 175.328 -0.074 0.000 1.195 95 H CA 0.076 56.140 56.048 0.027 0.000 0.938 95 H CB -0.121 29.622 29.762 -0.032 0.000 1.891 95 H HN 0.646 nan 8.280 nan 0.000 0.595 96 Y N 0.839 121.218 120.300 0.131 0.000 2.320 96 Y HA 0.108 4.825 4.550 0.278 0.000 0.334 96 Y C 1.370 177.311 175.900 0.068 0.000 1.055 96 Y CA -0.501 57.653 58.100 0.090 0.000 1.143 96 Y CB 1.484 39.982 38.460 0.063 0.000 1.193 96 Y HN 0.051 nan 8.280 nan 0.000 0.477 97 E N 0.587 120.902 120.200 0.192 0.000 2.158 97 E HA -0.047 4.470 4.350 0.278 0.000 0.191 97 E C -0.033 176.630 176.600 0.105 0.000 0.982 97 E CA 0.921 57.396 56.400 0.124 0.000 0.823 97 E CB 0.231 29.982 29.700 0.085 0.000 0.766 97 E HN 0.517 nan 8.360 nan 0.000 0.468 98 E N -0.687 119.583 120.200 0.117 0.000 2.249 98 E HA 0.220 4.737 4.350 0.278 0.000 0.263 98 E C -0.837 175.789 176.600 0.044 0.000 0.950 98 E CA -0.777 55.662 56.400 0.065 0.000 0.827 98 E CB 1.874 31.599 29.700 0.042 0.000 1.220 98 E HN -0.046 nan 8.360 nan 0.000 0.411 99 c N 2.386 120.987 118.600 0.001 0.000 2.252 99 c HA 0.323 5.059 4.570 0.278 0.000 0.342 99 c C -0.157 173.892 174.090 -0.070 0.000 1.110 99 c CA -0.272 56.033 56.329 -0.040 0.000 1.581 99 c CB -1.540 40.980 42.510 0.017 0.000 2.087 99 c HN 0.233 nan 8.230 nan 0.000 0.500 100 V N 6.632 126.454 119.914 -0.153 0.000 2.513 100 V HA 0.446 4.732 4.120 0.278 0.000 0.299 100 V C -0.054 175.929 176.094 -0.186 0.000 1.035 100 V CA -0.476 61.733 62.300 -0.151 0.000 0.889 100 V CB 1.864 33.604 31.823 -0.138 0.000 0.988 100 V HN 0.511 nan 8.190 nan 0.000 0.440 101 V N 4.397 124.261 119.914 -0.083 0.000 2.394 101 V HA 0.546 4.833 4.120 0.278 0.000 0.282 101 V C 0.516 176.677 176.094 0.113 0.000 1.031 101 V CA -0.259 62.042 62.300 0.002 0.000 0.881 101 V CB 1.676 33.524 31.823 0.042 0.000 0.982 101 V HN 1.074 nan 8.190 nan 0.000 0.451 102 T N 0.503 115.148 114.554 0.153 0.000 2.938 102 T HA 0.336 4.853 4.350 0.278 0.000 0.285 102 T C 0.198 175.048 174.700 0.249 0.000 1.028 102 T CA -0.652 61.585 62.100 0.229 0.000 1.005 102 T CB 1.431 70.376 68.868 0.127 0.000 1.157 102 T HN 0.444 nan 8.240 nan 0.000 0.550 103 T N 2.257 116.919 114.554 0.181 0.000 3.842 103 T HA 0.440 4.957 4.350 0.278 0.000 0.267 103 T C 0.033 174.741 174.700 0.013 0.000 1.173 103 T CA 0.016 62.110 62.100 -0.009 0.000 1.142 103 T CB -1.017 67.817 68.868 -0.056 0.000 1.191 103 T HN 0.828 nan 8.240 nan 0.000 0.895 104 T N 2.339 116.906 114.554 0.022 0.000 2.792 104 T HA 0.493 5.010 4.350 0.278 0.000 0.303 104 T C -2.944 171.763 174.700 0.013 0.000 1.310 104 T CA -2.002 60.114 62.100 0.027 0.000 1.007 104 T CB 1.496 70.399 68.868 0.058 0.000 1.335 104 T HN -0.043 nan 8.240 nan 0.000 0.504 105 P HA 0.190 nan 4.420 nan 0.000 0.267 105 P C -1.830 175.452 177.300 -0.030 0.000 1.200 105 P CA -0.897 62.192 63.100 -0.018 0.000 0.772 105 P CB 0.312 31.992 31.700 -0.033 0.000 0.855 106 P HA -0.040 nan 4.420 nan 0.000 0.227 106 P C 0.995 178.323 177.300 0.047 0.000 1.161 106 P CA 1.007 64.097 63.100 -0.017 0.000 0.788 106 P CB 0.067 31.724 31.700 -0.070 0.000 0.822 107 S N 1.206 116.934 115.700 0.048 0.000 2.382 107 S HA -0.126 4.511 4.470 0.278 0.000 0.228 107 S C 1.980 176.555 174.600 -0.041 0.000 1.027 107 S CA 1.431 59.642 58.200 0.019 0.000 0.991 107 S CB -1.062 62.135 63.200 -0.005 0.000 0.823 107 S HN 0.379 nan 8.310 nan 0.000 0.469 108 I N -0.229 120.311 120.570 -0.051 0.000 2.830 108 I HA -0.056 4.281 4.170 0.278 0.000 0.263 108 I C 2.128 178.224 176.117 -0.036 0.000 1.230 108 I CA 1.202 62.463 61.300 -0.065 0.000 1.480 108 I CB -0.160 37.806 38.000 -0.058 0.000 1.095 108 I HN 0.140 nan 8.210 nan 0.000 0.455 109 Q N 1.872 121.665 119.800 -0.012 0.000 2.178 109 Q HA 0.127 4.634 4.340 0.278 0.000 0.195 109 Q C 0.540 176.547 176.000 0.011 0.000 0.960 109 Q CA 0.948 56.751 55.803 0.000 0.000 0.843 109 Q CB 0.374 29.117 28.738 0.008 0.000 0.927 109 Q HN 0.529 nan 8.270 nan 0.000 0.487 110 N N -0.361 118.361 118.700 0.038 0.000 2.491 110 N HA 0.253 5.160 4.740 0.278 0.000 0.274 110 N C 0.020 175.550 175.510 0.034 0.000 1.023 110 N CA 0.188 53.263 53.050 0.041 0.000 0.902 110 N CB 1.512 40.049 38.487 0.082 0.000 1.267 110 N HN 0.306 nan 8.380 nan 0.000 0.503 111 G N 1.315 110.113 108.800 -0.003 0.000 2.708 111 G HA2 -0.189 3.938 3.960 0.278 0.000 0.210 111 G HA3 -0.189 3.938 3.960 0.278 0.000 0.210 111 G C 1.239 176.139 174.900 -0.000 0.000 1.141 111 G CA 1.364 46.456 45.100 -0.013 0.000 0.788 111 G HN 0.681 nan 8.290 nan 0.000 0.531 112 T N -2.708 111.829 114.554 -0.027 0.000 2.978 112 T HA 0.103 4.620 4.350 0.278 0.000 0.262 112 T C 0.959 175.611 174.700 -0.080 0.000 1.063 112 T CA 0.040 62.091 62.100 -0.081 0.000 1.140 112 T CB -0.215 68.549 68.868 -0.173 0.000 0.886 112 T HN 0.211 nan 8.240 nan 0.000 0.470 113 Y N 1.623 121.935 120.300 0.019 0.000 2.304 113 Y HA 0.548 5.263 4.550 0.274 0.000 0.327 113 Y C 0.771 176.674 175.900 0.005 0.000 1.209 113 Y CA -1.031 57.087 58.100 0.030 0.000 1.299 113 Y CB 0.745 39.226 38.460 0.035 0.000 1.249 113 Y HN -0.139 nan 8.280 nan 0.000 0.519 114 R N 3.894 124.500 120.500 0.176 0.000 2.468 114 R HA 0.245 4.752 4.340 0.278 0.000 0.302 114 R C -1.815 174.558 176.300 0.122 0.000 1.041 114 R CA -0.750 55.316 56.100 -0.056 0.000 0.899 114 R CB 1.176 31.059 30.300 -0.694 0.000 1.167 114 R HN 0.621 nan 8.270 nan 0.000 0.483 115 F N 3.540 123.480 119.950 -0.016 0.000 2.469 115 F HA 0.589 5.278 4.527 0.270 0.000 0.332 115 F C -0.308 175.459 175.800 -0.056 0.000 1.103 115 F CA -0.583 57.399 58.000 -0.029 0.000 0.979 115 F CB 1.009 39.925 39.000 -0.140 0.000 1.137 115 F HN 0.642 nan 8.300 nan 0.000 0.463 116 c N 3.612 121.655 118.600 -0.930 0.000 2.994 116 c HA 0.863 5.600 4.570 0.278 0.000 0.305 116 c C -0.399 173.045 174.090 -1.077 0.000 1.251 116 c CA -1.305 54.562 56.329 -0.770 0.000 1.478 116 c CB 0.502 42.840 42.510 -0.286 0.000 1.922 116 c HN 1.223 nan 8.230 nan 0.000 0.472 117 c N 1.130 119.336 118.600 -0.657 0.000 2.707 117 c HA 1.034 5.770 4.570 0.278 0.000 0.313 117 c C 0.083 174.107 174.090 -0.111 0.000 1.209 117 c CA -0.411 55.661 56.329 -0.428 0.000 1.635 117 c CB 0.253 42.485 42.510 -0.464 0.000 2.206 117 c HN 1.765 nan 8.230 nan 0.000 0.485 118 c N 1.467 120.068 118.600 0.001 0.000 3.285 118 c HA 0.837 5.574 4.570 0.278 0.000 0.325 118 c C 0.803 174.951 174.090 0.096 0.000 1.304 118 c CA 0.259 56.637 56.329 0.082 0.000 1.319 118 c CB 0.885 43.422 42.510 0.045 0.000 1.640 118 c HN 1.420 nan 8.230 nan 0.000 0.477 119 S N -0.332 115.431 115.700 0.105 0.000 2.511 119 S HA 0.274 4.911 4.470 0.278 0.000 0.214 119 S C 0.542 175.180 174.600 0.065 0.000 0.997 119 S CA 0.755 59.005 58.200 0.085 0.000 0.908 119 S CB -0.441 62.814 63.200 0.093 0.000 0.803 119 S HN 1.506 nan 8.310 nan 0.000 0.504 120 T N -0.047 114.542 114.554 0.059 0.000 2.952 120 T HA 0.441 4.958 4.350 0.278 0.000 0.286 120 T C -0.799 173.921 174.700 0.033 0.000 1.024 120 T CA -0.838 61.288 62.100 0.044 0.000 1.029 120 T CB 0.880 69.774 68.868 0.044 0.000 1.094 120 T HN 0.048 nan 8.240 nan 0.000 0.515 121 D N 1.617 122.032 120.400 0.025 0.000 2.493 121 D HA 0.092 4.899 4.640 0.278 0.000 0.240 121 D C 1.038 177.348 176.300 0.017 0.000 1.142 121 D CA 0.360 54.370 54.000 0.018 0.000 0.872 121 D CB 0.376 41.184 40.800 0.013 0.000 1.173 121 D HN 0.771 nan 8.370 nan 0.000 0.467 122 L N 1.192 122.424 121.223 0.015 0.000 4.429 122 L HA -0.353 4.153 4.340 0.278 0.000 0.422 122 L C 2.102 178.984 176.870 0.021 0.000 1.149 122 L CA 0.233 55.082 54.840 0.016 0.000 0.972 122 L CB -2.305 39.762 42.059 0.013 0.000 2.059 122 L HN 0.646 nan 8.230 nan 0.000 0.870 123 c N -1.168 117.446 118.600 0.023 0.000 2.432 123 c HA -0.002 4.735 4.570 0.278 0.000 0.282 123 c C 2.122 176.236 174.090 0.040 0.000 1.388 123 c CA 0.760 57.106 56.329 0.028 0.000 1.777 123 c CB -1.017 41.513 42.510 0.033 0.000 1.882 123 c HN 0.833 nan 8.230 nan 0.000 0.520 124 N N 2.322 121.047 118.700 0.042 0.000 2.313 124 N HA -0.003 4.904 4.740 0.278 0.000 0.207 124 N C 1.188 176.803 175.510 0.175 0.000 1.141 124 N CA 0.934 54.035 53.050 0.084 0.000 0.830 124 N CB -0.633 37.831 38.487 -0.037 0.000 1.008 124 N HN 0.650 nan 8.380 nan 0.000 0.481 125 V N -3.227 116.765 119.914 0.130 0.000 2.667 125 V HA 0.129 4.416 4.120 0.278 0.000 0.252 125 V C 0.272 176.526 176.094 0.266 0.000 1.065 125 V CA 0.701 63.094 62.300 0.156 0.000 1.083 125 V CB -0.584 31.282 31.823 0.073 0.000 0.692 125 V HN 0.146 nan 8.190 nan 0.000 0.468 126 N N -0.381 118.417 118.700 0.163 0.000 2.732 126 N HA 0.539 5.446 4.740 0.278 0.000 0.259 126 N C -1.303 174.072 175.510 -0.225 0.000 1.402 126 N CA -0.257 52.745 53.050 -0.079 0.000 0.829 126 N CB 2.389 40.734 38.487 -0.236 0.000 1.495 126 N HN 0.385 nan 8.380 nan 0.000 0.511 127 F N -1.163 118.381 119.950 -0.678 0.000 2.538 127 F HA 0.778 5.471 4.527 0.277 0.000 0.325 127 F C -0.224 175.342 175.800 -0.390 0.000 1.066 127 F CA -0.566 57.110 58.000 -0.539 0.000 0.946 127 F CB 1.373 39.938 39.000 -0.725 0.000 1.199 127 F HN 0.052 nan 8.300 nan 0.000 0.473 128 T N 1.520 116.003 114.554 -0.120 0.000 2.809 128 T HA 0.265 4.782 4.350 0.278 0.000 0.284 128 T C -0.852 173.776 174.700 -0.121 0.000 0.992 128 T CA -0.668 61.323 62.100 -0.183 0.000 0.957 128 T CB 1.082 69.860 68.868 -0.151 0.000 0.942 128 T HN 0.637 nan 8.240 nan 0.000 0.439 129 E N 2.519 122.585 120.200 -0.224 0.000 2.324 129 E HA 0.155 4.672 4.350 0.278 0.000 0.271 129 E C 0.063 176.356 176.600 -0.511 0.000 1.028 129 E CA -0.258 55.810 56.400 -0.554 0.000 0.890 129 E CB 0.443 29.610 29.700 -0.889 0.000 1.004 129 E HN 0.345 nan 8.360 nan 0.000 0.431 130 N N 3.842 122.288 118.700 -0.423 0.000 2.757 130 N HA 0.143 5.050 4.740 0.278 0.000 0.296 130 N C -1.597 173.952 175.510 0.064 0.000 1.874 130 N CA -0.212 52.753 53.050 -0.141 0.000 0.885 130 N CB 0.086 38.556 38.487 -0.029 0.000 1.242 130 N HN 0.177 nan 8.380 nan 0.000 0.488 131 F N 0.000 119.963 119.950 0.022 0.000 2.286 131 F HA 0.000 4.693 4.527 0.276 0.000 0.279 131 F CA 0.000 58.013 58.000 0.022 0.000 1.383 131 F CB 0.000 39.012 39.000 0.020 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574