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 2dvs_1_C DATA FIRST_RESID 10 DATA SEQUENCE TNQLQYLHKV VXKALWKHQF AWPFRQPVDA VKLGLPDYHK IIKQPXDXGT DATA SEQUENCE IKRRLENNYY WAASECXQDF NTXFTNCYIY NKPTDDIVLX AQTLEKIFLQ DATA SEQUENCE KVASXPQ 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.732 174.700 0.053 0.000 1.109 10 T CA 0.000 62.115 62.100 0.026 0.000 1.349 10 T CB 0.000 68.888 68.868 0.034 0.000 0.612 11 N N 1.919 120.641 118.700 0.037 0.000 2.149 11 N HA -0.071 4.669 4.740 0.000 0.000 0.188 11 N C 1.886 177.450 175.510 0.091 0.000 1.019 11 N CA 1.927 55.010 53.050 0.054 0.000 0.857 11 N CB -0.169 38.330 38.487 0.020 0.000 0.997 11 N HN 0.645 nan 8.380 nan 0.000 0.426 12 Q N -0.260 119.578 119.800 0.064 0.000 2.016 12 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 12 Q C 2.116 178.218 176.000 0.171 0.000 0.978 12 Q CA 0.951 56.807 55.803 0.089 0.000 0.833 12 Q CB -0.183 28.579 28.738 0.039 0.000 0.895 12 Q HN 0.407 nan 8.270 nan 0.000 0.427 13 L N 0.599 121.906 121.223 0.139 0.000 2.079 13 L HA -0.250 4.090 4.340 0.000 0.000 0.210 13 L C 2.468 179.466 176.870 0.214 0.000 1.081 13 L CA 1.318 56.260 54.840 0.171 0.000 0.752 13 L CB -0.329 41.824 42.059 0.155 0.000 0.896 13 L HN 0.333 nan 8.230 nan 0.000 0.433 14 Q N -1.460 118.453 119.800 0.189 0.000 2.119 14 Q HA -0.234 4.106 4.340 0.000 0.000 0.201 14 Q C 2.037 178.150 176.000 0.188 0.000 0.972 14 Q CA 1.569 57.480 55.803 0.180 0.000 0.847 14 Q CB -0.144 28.669 28.738 0.124 0.000 0.903 14 Q HN 0.476 nan 8.270 nan 0.000 0.433 15 Y N 1.144 121.491 120.300 0.078 0.000 2.163 15 Y HA -0.203 4.348 4.550 0.000 0.000 0.288 15 Y C 1.811 177.772 175.900 0.102 0.000 1.136 15 Y CA 1.279 59.417 58.100 0.064 0.000 1.147 15 Y CB -0.130 38.350 38.460 0.033 0.000 0.987 15 Y HN -0.003 nan 8.280 nan 0.000 0.509 16 L N -0.563 120.790 121.223 0.216 0.000 2.079 16 L HA -0.285 4.055 4.340 0.000 0.000 0.210 16 L C 2.496 179.490 176.870 0.206 0.000 1.081 16 L CA 1.739 56.688 54.840 0.181 0.000 0.752 16 L CB -0.740 41.470 42.059 0.252 0.000 0.896 16 L HN 0.350 nan 8.230 nan 0.000 0.433 17 H N 0.379 119.505 119.070 0.093 0.000 2.294 17 H HA -0.068 4.488 4.556 0.000 0.000 0.306 17 H C 2.068 177.409 175.328 0.023 0.000 1.065 17 H CA 1.543 57.640 56.048 0.081 0.000 1.343 17 H CB 0.251 30.062 29.762 0.082 0.000 1.396 17 H HN -0.062 nan 8.280 nan 0.000 0.506 18 K N -0.596 119.803 120.400 -0.003 0.000 2.305 18 K HA 0.097 4.417 4.320 0.000 0.000 0.199 18 K C 1.881 178.412 176.600 -0.115 0.000 1.047 18 K CA 0.648 56.857 56.287 -0.131 0.000 0.976 18 K CB 0.436 32.865 32.500 -0.118 0.000 0.765 18 K HN 0.177 nan 8.250 nan 0.000 0.474 19 V N -1.118 118.671 119.914 -0.208 0.000 2.948 19 V HA 0.129 4.249 4.120 0.000 0.000 0.234 19 V C 0.953 176.915 176.094 -0.220 0.000 1.205 19 V CA -0.043 62.077 62.300 -0.300 0.000 1.234 19 V CB 0.323 31.742 31.823 -0.673 0.000 1.020 19 V HN -0.187 nan 8.190 nan 0.000 0.491 23 A N 1.771 124.683 122.820 0.153 0.000 1.898 23 A HA 0.036 4.356 4.320 0.000 0.000 0.216 23 A C 1.944 179.668 177.584 0.233 0.000 1.181 23 A CA 1.424 53.556 52.037 0.158 0.000 0.620 23 A CB -0.592 18.467 19.000 0.099 0.000 0.819 23 A HN 0.286 nan 8.150 nan 0.000 0.442 24 L N -1.942 119.439 121.223 0.263 0.000 2.072 24 L HA -0.165 4.175 4.340 0.000 0.000 0.205 24 L C 2.619 179.713 176.870 0.374 0.000 1.079 24 L CA 1.124 56.147 54.840 0.305 0.000 0.752 24 L CB -0.549 41.709 42.059 0.332 0.000 0.906 24 L HN 0.752 nan 8.230 nan 0.000 0.436 25 W N 2.801 124.228 121.300 0.211 0.000 2.338 25 W HA -0.232 4.428 4.660 0.001 0.000 0.304 25 W C 2.111 178.742 176.519 0.187 0.000 1.212 25 W CA 1.999 59.459 57.345 0.192 0.000 1.264 25 W CB 0.101 29.656 29.460 0.160 0.000 1.142 25 W HN 0.261 nan 8.180 nan 0.000 0.512 26 K N -0.619 119.939 120.400 0.264 0.000 2.393 26 K HA -0.061 4.260 4.320 0.000 0.000 0.193 26 K C 0.800 177.459 176.600 0.099 0.000 1.026 26 K CA 0.088 56.456 56.287 0.136 0.000 1.064 26 K CB -0.771 31.829 32.500 0.167 0.000 0.833 26 K HN -0.049 nan 8.250 nan 0.000 0.521 27 H N 3.361 122.469 119.070 0.064 0.000 2.897 27 H HA -0.050 4.506 4.556 0.000 0.000 0.347 27 H C 0.909 176.263 175.328 0.044 0.000 1.068 27 H CA 0.982 57.048 56.048 0.031 0.000 1.426 27 H CB 1.245 31.043 29.762 0.060 0.000 1.410 27 H HN 0.390 nan 8.280 nan 0.000 0.597 28 Q N 3.186 122.881 119.800 -0.176 0.000 2.226 28 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 28 Q C 0.815 177.114 176.000 0.497 0.000 0.975 28 Q CA 1.421 57.265 55.803 0.068 0.000 0.866 28 Q CB -0.069 28.611 28.738 -0.097 0.000 0.915 28 Q HN 0.422 nan 8.270 nan 0.000 0.440 29 F N 0.785 121.058 119.950 0.540 0.000 2.780 29 F HA 0.350 4.877 4.527 0.000 0.000 0.299 29 F C 2.151 178.086 175.800 0.226 0.000 1.146 29 F CA -0.425 57.794 58.000 0.366 0.000 1.428 29 F CB -0.590 38.594 39.000 0.307 0.000 1.115 29 F HN 0.204 nan 8.300 nan 0.000 0.583 30 A N 1.004 124.081 122.820 0.429 0.000 2.121 30 A HA -0.152 4.168 4.320 0.000 0.000 0.218 30 A C 2.096 179.750 177.584 0.116 0.000 1.154 30 A CA 1.014 53.227 52.037 0.293 0.000 0.679 30 A CB -1.303 17.782 19.000 0.143 0.000 0.795 30 A HN 0.654 nan 8.150 nan 0.000 0.458 31 W N 0.420 121.750 121.300 0.050 0.000 2.342 31 W HA -0.081 4.579 4.660 0.000 0.000 0.297 31 W C -1.597 174.796 176.519 -0.211 0.000 1.213 31 W CA 1.386 58.670 57.345 -0.101 0.000 1.251 31 W CB -2.180 27.238 29.460 -0.070 0.000 1.136 31 W HN 0.278 nan 8.180 nan 0.000 0.526 32 P HA -0.095 nan 4.420 nan 0.000 0.230 32 P C 0.764 177.466 177.300 -0.996 0.000 1.158 32 P CA 1.445 63.770 63.100 -1.291 0.000 0.769 32 P CB -0.535 29.993 31.700 -1.953 0.000 0.807 33 F N -2.056 117.756 119.950 -0.231 0.000 2.682 33 F HA 0.296 4.823 4.527 0.000 0.000 0.308 33 F C 1.956 177.694 175.800 -0.104 0.000 1.093 33 F CA -0.182 57.721 58.000 -0.161 0.000 1.244 33 F CB -0.212 38.704 39.000 -0.141 0.000 1.052 33 F HN -0.265 nan 8.300 nan 0.000 0.573 34 R N 0.566 121.051 120.500 -0.024 0.000 2.236 34 R HA 0.038 4.378 4.340 0.000 0.000 0.208 34 R C 0.443 176.812 176.300 0.115 0.000 1.036 34 R CA 0.622 56.687 56.100 -0.058 0.000 1.001 34 R CB 0.032 30.081 30.300 -0.419 0.000 0.896 34 R HN 0.264 nan 8.270 nan 0.000 0.464 35 Q N 0.123 119.949 119.800 0.043 0.000 2.456 35 Q HA 0.442 4.782 4.340 0.000 0.000 0.283 35 Q C -3.027 172.967 176.000 -0.010 0.000 1.084 35 Q CA -2.989 52.839 55.803 0.043 0.000 0.801 35 Q CB 1.036 29.794 28.738 0.034 0.000 1.434 35 Q HN -0.262 nan 8.270 nan 0.000 0.419 36 P HA 0.014 nan 4.420 nan 0.000 0.266 36 P C -0.350 176.893 177.300 -0.095 0.000 1.193 36 P CA -0.212 62.866 63.100 -0.037 0.000 0.770 36 P CB 0.392 32.082 31.700 -0.017 0.000 0.836 37 V N 3.526 123.338 119.914 -0.171 0.000 2.458 37 V HA -0.055 4.066 4.120 0.000 0.000 0.287 37 V C 0.843 176.793 176.094 -0.240 0.000 1.009 37 V CA 0.724 62.814 62.300 -0.350 0.000 1.091 37 V CB -0.266 31.068 31.823 -0.815 0.000 0.960 37 V HN 0.543 nan 8.190 nan 0.000 0.476 38 D N 4.725 125.014 120.400 -0.185 0.000 2.441 38 D HA 0.373 5.013 4.640 0.000 0.000 0.221 38 D C 0.897 177.120 176.300 -0.129 0.000 1.156 38 D CA 0.133 54.073 54.000 -0.100 0.000 0.896 38 D CB 1.647 42.410 40.800 -0.061 0.000 1.028 38 D HN 0.591 nan 8.370 nan 0.000 0.509 39 A N 3.368 126.127 122.820 -0.102 0.000 1.972 39 A HA -0.114 4.206 4.320 0.000 0.000 0.219 39 A C 2.153 179.723 177.584 -0.023 0.000 1.169 39 A CA 0.974 52.947 52.037 -0.107 0.000 0.635 39 A CB -0.111 18.885 19.000 -0.007 0.000 0.810 39 A HN 0.486 nan 8.150 nan 0.000 0.446 40 V N 0.365 120.282 119.914 0.005 0.000 2.255 40 V HA -0.196 3.924 4.120 0.000 0.000 0.243 40 V C 2.481 178.571 176.094 -0.007 0.000 1.038 40 V CA 2.043 64.347 62.300 0.007 0.000 1.008 40 V CB -0.549 31.281 31.823 0.011 0.000 0.645 40 V HN 0.402 nan 8.190 nan 0.000 0.449 41 K N -0.016 120.373 120.400 -0.019 0.000 2.097 41 K HA -0.059 4.261 4.320 0.000 0.000 0.206 41 K C 1.797 178.384 176.600 -0.023 0.000 1.049 41 K CA 1.091 57.366 56.287 -0.019 0.000 0.933 41 K CB -0.608 31.878 32.500 -0.022 0.000 0.717 41 K HN 0.265 nan 8.250 nan 0.000 0.442 42 L N -0.027 121.171 121.223 -0.041 0.000 2.554 42 L HA 0.147 4.488 4.340 0.000 0.000 0.226 42 L C 0.775 177.635 176.870 -0.017 0.000 1.137 42 L CA 0.889 55.704 54.840 -0.041 0.000 0.863 42 L CB -0.807 41.196 42.059 -0.092 0.000 0.985 42 L HN 0.469 nan 8.230 nan 0.000 0.451 43 G N 0.307 109.102 108.800 -0.008 0.000 2.289 43 G HA2 -0.231 3.730 3.960 0.000 0.000 0.280 43 G HA3 -0.231 3.730 3.960 0.000 0.000 0.280 43 G C -0.090 174.832 174.900 0.038 0.000 1.089 43 G CA -0.066 45.044 45.100 0.016 0.000 0.939 43 G HN 0.106 nan 8.290 nan 0.000 0.499 44 L N 0.894 122.134 121.223 0.028 0.000 2.825 44 L HA 0.335 4.675 4.340 0.000 0.000 0.236 44 L C -0.452 176.471 176.870 0.089 0.000 1.301 44 L CA -2.110 52.774 54.840 0.073 0.000 0.977 44 L CB 0.812 42.857 42.059 -0.024 0.000 1.300 44 L HN 0.028 nan 8.230 nan 0.000 0.486 45 P HA -0.202 nan 4.420 nan 0.000 0.218 45 P C 0.538 177.903 177.300 0.108 0.000 1.146 45 P CA 1.424 64.578 63.100 0.090 0.000 0.820 45 P CB 0.304 32.047 31.700 0.072 0.000 0.778 46 D N -2.422 118.062 120.400 0.140 0.000 2.349 46 D HA -0.113 4.527 4.640 0.000 0.000 0.214 46 D C 1.857 178.221 176.300 0.108 0.000 1.063 46 D CA -0.319 53.765 54.000 0.140 0.000 0.847 46 D CB -1.182 39.717 40.800 0.165 0.000 0.933 46 D HN 0.125 nan 8.370 nan 0.000 0.513 47 Y N 1.821 122.043 120.300 -0.131 0.000 2.081 47 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 47 Y C 1.961 177.626 175.900 -0.391 0.000 1.163 47 Y CA 2.083 59.878 58.100 -0.508 0.000 1.135 47 Y CB -0.267 37.713 38.460 -0.800 0.000 0.970 47 Y HN 0.105 nan 8.280 nan 0.000 0.498 48 H N -0.396 118.658 119.070 -0.026 0.000 2.555 48 H HA 0.035 4.591 4.556 0.000 0.000 0.269 48 H C 1.873 177.160 175.328 -0.069 0.000 0.988 48 H CA 0.897 56.908 56.048 -0.060 0.000 1.178 48 H CB 0.142 29.926 29.762 0.037 0.000 1.373 48 H HN 0.431 nan 8.280 nan 0.000 0.588 49 K N 0.198 120.619 120.400 0.034 0.000 2.116 49 K HA 0.030 4.351 4.320 0.000 0.000 0.203 49 K C 1.954 178.543 176.600 -0.018 0.000 1.052 49 K CA 0.631 56.931 56.287 0.021 0.000 0.952 49 K CB 0.391 32.916 32.500 0.041 0.000 0.729 49 K HN 0.149 nan 8.250 nan 0.000 0.446 50 I N 0.512 121.044 120.570 -0.062 0.000 2.494 50 I HA -0.053 4.117 4.170 0.000 0.000 0.250 50 I C 0.357 176.390 176.117 -0.140 0.000 1.112 50 I CA 0.265 61.531 61.300 -0.057 0.000 1.438 50 I CB 0.369 38.397 38.000 0.046 0.000 1.111 50 I HN -0.015 nan 8.210 nan 0.000 0.431 51 I N 2.174 122.542 120.570 -0.336 0.000 2.297 51 I HA 0.108 4.278 4.170 0.000 0.000 0.291 51 I C 0.789 176.806 176.117 -0.166 0.000 1.033 51 I CA 0.003 61.092 61.300 -0.352 0.000 1.253 51 I CB 1.148 38.671 38.000 -0.794 0.000 1.396 51 I HN 0.092 nan 8.210 nan 0.000 0.476 52 K N 4.013 124.367 120.400 -0.076 0.000 2.314 52 K HA 0.088 4.408 4.320 0.000 0.000 0.198 52 K C 0.405 177.008 176.600 0.005 0.000 1.045 52 K CA 0.646 56.923 56.287 -0.018 0.000 0.988 52 K CB 0.146 32.639 32.500 -0.011 0.000 0.783 52 K HN 0.514 nan 8.250 nan 0.000 0.484 53 Q N 0.592 120.391 119.800 -0.002 0.000 2.932 53 Q HA 0.250 4.590 4.340 0.000 0.000 0.248 53 Q C -2.533 173.481 176.000 0.023 0.000 0.982 53 Q CA -1.696 54.115 55.803 0.013 0.000 0.730 53 Q CB 1.837 30.579 28.738 0.007 0.000 1.249 53 Q HN -0.061 nan 8.270 nan 0.000 0.476 59 T N 2.199 116.720 114.554 -0.055 0.000 2.708 59 T HA -0.003 4.348 4.350 0.000 0.000 0.266 59 T C 2.396 176.987 174.700 -0.181 0.000 1.037 59 T CA 1.500 63.518 62.100 -0.137 0.000 1.146 59 T CB -0.233 68.550 68.868 -0.141 0.000 0.865 59 T HN 0.275 nan 8.240 nan 0.000 0.435 60 I N 0.945 121.409 120.570 -0.176 0.000 2.163 60 I HA -0.235 3.936 4.170 0.000 0.000 0.243 60 I C 2.628 178.672 176.117 -0.121 0.000 1.085 60 I CA 1.494 62.700 61.300 -0.156 0.000 1.347 60 I CB -0.409 37.324 38.000 -0.444 0.000 1.044 60 I HN 0.214 nan 8.210 nan 0.000 0.408 61 K N 1.228 121.523 120.400 -0.176 0.000 2.032 61 K HA -0.233 4.087 4.320 0.000 0.000 0.209 61 K C 2.415 178.857 176.600 -0.263 0.000 1.048 61 K CA 1.503 57.640 56.287 -0.250 0.000 0.927 61 K CB -0.136 32.104 32.500 -0.433 0.000 0.712 61 K HN 0.100 nan 8.250 nan 0.000 0.441 62 R N 0.456 120.821 120.500 -0.224 0.000 2.096 62 R HA -0.110 4.230 4.340 0.000 0.000 0.235 62 R C 2.264 178.445 176.300 -0.198 0.000 1.127 62 R CA 1.516 57.501 56.100 -0.192 0.000 0.968 62 R CB -0.010 30.190 30.300 -0.166 0.000 0.861 62 R HN 0.179 nan 8.270 nan 0.000 0.440 63 R N 0.007 120.362 120.500 -0.241 0.000 2.075 63 R HA -0.087 4.254 4.340 0.000 0.000 0.232 63 R C 2.357 178.568 176.300 -0.149 0.000 1.126 63 R CA 1.435 57.354 56.100 -0.302 0.000 0.963 63 R CB -0.293 29.629 30.300 -0.629 0.000 0.858 63 R HN 0.223 nan 8.270 nan 0.000 0.435 64 L N 0.532 121.700 121.223 -0.090 0.000 2.046 64 L HA -0.173 4.168 4.340 0.000 0.000 0.208 64 L C 2.097 178.818 176.870 -0.249 0.000 1.077 64 L CA 1.462 56.223 54.840 -0.132 0.000 0.747 64 L CB -0.346 41.503 42.059 -0.350 0.000 0.896 64 L HN 0.195 nan 8.230 nan 0.000 0.432 65 E N -0.064 119.959 120.200 -0.294 0.000 2.153 65 E HA -0.146 4.204 4.350 0.000 0.000 0.194 65 E C 1.114 177.699 176.600 -0.024 0.000 0.988 65 E CA 0.815 57.150 56.400 -0.108 0.000 0.811 65 E CB -0.032 29.618 29.700 -0.083 0.000 0.746 65 E HN 0.457 nan 8.360 nan 0.000 0.466 66 N N 0.901 119.577 118.700 -0.041 0.000 2.235 66 N HA 0.033 4.773 4.740 0.000 0.000 0.209 66 N C -0.532 174.996 175.510 0.031 0.000 1.122 66 N CA 0.053 53.101 53.050 -0.003 0.000 0.845 66 N CB 0.546 39.022 38.487 -0.018 0.000 1.004 66 N HN 0.096 nan 8.380 nan 0.000 0.499 67 N N 0.497 119.223 118.700 0.043 0.000 2.708 67 N HA -0.271 4.469 4.740 0.000 0.000 0.249 67 N C 0.619 176.171 175.510 0.070 0.000 1.097 67 N CA 0.437 53.530 53.050 0.072 0.000 0.710 67 N CB -1.779 36.744 38.487 0.061 0.000 1.032 67 N HN 0.526 nan 8.380 nan 0.000 0.551 68 Y N 0.497 120.725 120.300 -0.120 0.000 2.165 68 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 68 Y C 0.610 176.437 175.900 -0.121 0.000 1.155 68 Y CA 1.467 59.449 58.100 -0.196 0.000 1.164 68 Y CB -0.063 38.152 38.460 -0.409 0.000 0.978 68 Y HN 0.183 nan 8.280 nan 0.000 0.513 69 Y N 0.050 120.420 120.300 0.116 0.000 2.511 69 Y HA -0.145 4.405 4.550 0.000 0.000 0.332 69 Y C 1.308 177.266 175.900 0.096 0.000 1.177 69 Y CA -0.137 58.007 58.100 0.074 0.000 1.422 69 Y CB 0.099 38.659 38.460 0.167 0.000 1.271 69 Y HN 0.332 nan 8.280 nan 0.000 0.550 70 W N 2.171 123.497 121.300 0.044 0.000 2.476 70 W HA 0.318 4.979 4.660 0.000 0.000 0.281 70 W C -0.246 176.306 176.519 0.054 0.000 1.230 70 W CA 1.190 58.538 57.345 0.004 0.000 1.287 70 W CB 0.403 29.843 29.460 -0.032 0.000 1.108 70 W HN 0.559 nan 8.180 nan 0.000 0.567 71 A N -1.651 121.308 122.820 0.232 0.000 2.601 71 A HA 0.512 4.832 4.320 0.000 0.000 0.291 71 A C 0.324 177.967 177.584 0.098 0.000 1.075 71 A CA 0.077 52.177 52.037 0.105 0.000 0.671 71 A CB 0.246 19.299 19.000 0.089 0.000 1.277 71 A HN 0.104 nan 8.150 nan 0.000 0.417 72 A N 0.630 123.484 122.820 0.058 0.000 1.917 72 A HA -0.087 4.234 4.320 0.000 0.000 0.219 72 A C 2.407 180.012 177.584 0.035 0.000 1.182 72 A CA 3.168 55.231 52.037 0.043 0.000 0.633 72 A CB -1.204 17.828 19.000 0.053 0.000 0.819 72 A HN 2.129 nan 8.150 nan 0.000 0.448 73 S N -0.460 115.277 115.700 0.061 0.000 2.382 73 S HA -0.226 4.244 4.470 0.000 0.000 0.228 73 S C 1.753 176.402 174.600 0.081 0.000 1.027 73 S CA 1.535 59.783 58.200 0.080 0.000 0.991 73 S CB -0.469 62.781 63.200 0.084 0.000 0.823 73 S HN 0.663 nan 8.310 nan 0.000 0.469 74 E N 0.387 120.636 120.200 0.082 0.000 2.077 74 E HA -0.068 4.282 4.350 0.000 0.000 0.193 74 E C 1.526 178.083 176.600 -0.072 0.000 0.989 74 E CA 0.930 57.397 56.400 0.112 0.000 0.800 74 E CB -0.173 29.703 29.700 0.293 0.000 0.746 74 E HN 0.655 nan 8.360 nan 0.000 0.452 78 D N -0.063 120.357 120.400 0.034 0.000 2.117 78 D HA -0.040 4.600 4.640 0.000 0.000 0.198 78 D C 1.360 177.529 176.300 -0.219 0.000 0.982 78 D CA 0.991 54.952 54.000 -0.066 0.000 0.828 78 D CB -0.072 40.697 40.800 -0.052 0.000 0.967 78 D HN 0.180 nan 8.370 nan 0.000 0.464 79 F N 1.111 120.879 119.950 -0.303 0.000 2.095 79 F HA -0.170 4.357 4.527 0.000 0.000 0.298 79 F C 2.254 177.695 175.800 -0.598 0.000 1.104 79 F CA 1.213 58.818 58.000 -0.657 0.000 1.232 79 F CB -0.622 37.741 39.000 -1.061 0.000 0.987 79 F HN -0.052 nan 8.300 nan 0.000 0.475 80 N N -0.647 118.044 118.700 -0.016 0.000 2.084 80 N HA -0.132 4.608 4.740 0.000 0.000 0.190 80 N C 0.814 176.355 175.510 0.051 0.000 1.030 80 N CA 1.381 54.513 53.050 0.138 0.000 0.849 80 N CB -0.333 38.278 38.487 0.206 0.000 1.012 80 N HN 0.060 nan 8.380 nan 0.000 0.423 84 T N 1.480 116.021 114.554 -0.020 0.000 2.720 84 T HA -0.149 4.202 4.350 0.000 0.000 0.268 84 T C 1.623 176.349 174.700 0.043 0.000 1.037 84 T CA 2.039 64.205 62.100 0.111 0.000 1.144 84 T CB -0.335 68.622 68.868 0.148 0.000 0.864 84 T HN 0.113 nan 8.240 nan 0.000 0.444 85 N N 0.751 119.450 118.700 -0.000 0.000 2.061 85 N HA -0.121 4.619 4.740 0.000 0.000 0.193 85 N C 2.172 177.735 175.510 0.088 0.000 1.030 85 N CA 1.154 54.221 53.050 0.029 0.000 0.856 85 N CB -1.131 37.377 38.487 0.035 0.000 1.023 85 N HN 0.433 nan 8.380 nan 0.000 0.424 86 C N 0.634 119.950 119.300 0.027 0.000 2.436 86 C HA -0.147 4.313 4.460 0.000 0.000 0.277 86 C C 2.443 177.493 174.990 0.101 0.000 1.241 86 C CA 0.534 59.600 59.018 0.080 0.000 1.721 86 C CB -1.412 26.353 27.740 0.040 0.000 2.043 86 C HN 0.405 nan 8.230 nan 0.000 0.472 87 Y N 1.349 121.737 120.300 0.146 0.000 2.128 87 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 87 Y C 2.394 178.337 175.900 0.072 0.000 1.154 87 Y CA 1.760 59.914 58.100 0.089 0.000 1.149 87 Y CB -1.091 37.409 38.460 0.067 0.000 0.976 87 Y HN 0.317 nan 8.280 nan 0.000 0.505 88 I N -1.783 118.921 120.570 0.223 0.000 2.252 88 I HA -0.328 3.842 4.170 0.000 0.000 0.245 88 I C 2.254 178.437 176.117 0.110 0.000 1.102 88 I CA 1.698 63.081 61.300 0.138 0.000 1.385 88 I CB -0.406 37.655 38.000 0.103 0.000 1.064 88 I HN 0.169 nan 8.210 nan 0.000 0.414 89 Y N 1.543 121.864 120.300 0.035 0.000 2.231 89 Y HA 0.057 4.607 4.550 0.000 0.000 0.294 89 Y C 1.406 177.340 175.900 0.057 0.000 1.120 89 Y CA 0.667 58.782 58.100 0.025 0.000 1.141 89 Y CB -0.080 38.405 38.460 0.041 0.000 1.022 89 Y HN 0.088 nan 8.280 nan 0.000 0.523 90 N N 1.482 120.213 118.700 0.052 0.000 2.399 90 N HA 0.026 4.766 4.740 0.000 0.000 0.250 90 N C -0.569 174.901 175.510 -0.066 0.000 1.272 90 N CA -0.233 52.808 53.050 -0.014 0.000 0.928 90 N CB 0.555 39.111 38.487 0.116 0.000 1.158 90 N HN 0.010 nan 8.380 nan 0.000 0.463 91 K N 1.345 121.706 120.400 -0.065 0.000 2.382 91 K HA 0.099 4.419 4.320 0.000 0.000 0.275 91 K C -1.544 175.055 176.600 -0.001 0.000 1.009 91 K CA -1.274 54.986 56.287 -0.044 0.000 0.970 91 K CB 0.368 32.844 32.500 -0.040 0.000 0.934 91 K HN 0.273 nan 8.250 nan 0.000 0.479 92 P HA -0.161 nan 4.420 nan 0.000 0.220 92 P C 0.335 177.641 177.300 0.011 0.000 1.144 92 P CA 1.268 64.375 63.100 0.012 0.000 0.800 92 P CB 0.197 31.895 31.700 -0.003 0.000 0.772 93 T N -5.828 108.729 114.554 0.003 0.000 3.065 93 T HA 0.032 4.382 4.350 0.000 0.000 0.252 93 T C 0.739 175.442 174.700 0.006 0.000 1.099 93 T CA -0.234 61.868 62.100 0.003 0.000 1.063 93 T CB -0.588 68.279 68.868 -0.001 0.000 0.948 93 T HN -0.031 nan 8.240 nan 0.000 0.506 94 D N 2.421 122.826 120.400 0.009 0.000 2.488 94 D HA -0.025 4.615 4.640 0.000 0.000 0.238 94 D C 0.687 176.987 176.300 0.000 0.000 1.138 94 D CA 0.093 54.099 54.000 0.009 0.000 0.873 94 D CB 0.633 41.442 40.800 0.016 0.000 1.183 94 D HN 0.127 nan 8.370 nan 0.000 0.458 95 D N 3.470 123.863 120.400 -0.011 0.000 2.263 95 D HA -0.159 4.482 4.640 0.000 0.000 0.208 95 D C 1.859 178.104 176.300 -0.091 0.000 0.971 95 D CA 0.352 54.323 54.000 -0.048 0.000 0.867 95 D CB 0.238 41.016 40.800 -0.037 0.000 0.929 95 D HN 0.556 nan 8.370 nan 0.000 0.492 96 I N 0.795 121.321 120.570 -0.073 0.000 2.264 96 I HA -0.259 3.911 4.170 0.000 0.000 0.248 96 I C 2.114 178.253 176.117 0.037 0.000 1.111 96 I CA 0.840 62.083 61.300 -0.096 0.000 1.382 96 I CB 0.133 38.045 38.000 -0.147 0.000 1.060 96 I HN -0.167 nan 8.210 nan 0.000 0.418 97 V N 1.141 121.093 119.914 0.063 0.000 2.295 97 V HA -0.220 3.900 4.120 0.000 0.000 0.246 97 V C 1.655 177.824 176.094 0.125 0.000 1.049 97 V CA 1.031 63.425 62.300 0.156 0.000 1.024 97 V CB -0.562 31.355 31.823 0.157 0.000 0.648 97 V HN 0.253 nan 8.190 nan 0.000 0.447 101 Q N 0.405 120.243 119.800 0.062 0.000 2.061 101 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 101 Q C 1.925 177.877 176.000 -0.080 0.000 0.984 101 Q CA 2.322 58.125 55.803 0.000 0.000 0.846 101 Q CB -0.324 28.417 28.738 0.005 0.000 0.902 101 Q HN 0.713 nan 8.270 nan 0.000 0.421 102 T N 1.500 116.048 114.554 -0.009 0.000 2.684 102 T HA -0.152 4.198 4.350 0.000 0.000 0.267 102 T C 1.874 176.520 174.700 -0.089 0.000 1.036 102 T CA 1.146 63.271 62.100 0.041 0.000 1.148 102 T CB -0.280 68.773 68.868 0.309 0.000 0.863 102 T HN 0.175 nan 8.240 nan 0.000 0.436 103 L N 0.506 121.633 121.223 -0.161 0.000 2.093 103 L HA -0.057 4.283 4.340 0.000 0.000 0.208 103 L C 2.764 179.432 176.870 -0.337 0.000 1.085 103 L CA 1.350 56.059 54.840 -0.218 0.000 0.755 103 L CB -0.480 41.541 42.059 -0.063 0.000 0.904 103 L HN 0.316 nan 8.230 nan 0.000 0.435 104 E N 0.484 120.237 120.200 -0.746 0.000 2.106 104 E HA -0.213 4.137 4.350 0.000 0.000 0.192 104 E C 2.132 178.626 176.600 -0.177 0.000 0.984 104 E CA 0.945 56.883 56.400 -0.771 0.000 0.806 104 E CB 0.198 29.328 29.700 -0.951 0.000 0.750 104 E HN 0.365 nan 8.360 nan 0.000 0.458 105 K N 0.171 120.480 120.400 -0.150 0.000 2.057 105 K HA -0.133 4.187 4.320 0.000 0.000 0.207 105 K C 2.144 178.718 176.600 -0.043 0.000 1.049 105 K CA 1.340 57.587 56.287 -0.068 0.000 0.931 105 K CB -0.103 32.367 32.500 -0.052 0.000 0.714 105 K HN 0.191 nan 8.250 nan 0.000 0.440 106 I N 0.423 120.970 120.570 -0.038 0.000 2.179 106 I HA -0.285 3.885 4.170 0.000 0.000 0.242 106 I C 2.216 178.334 176.117 0.002 0.000 1.088 106 I CA 1.041 62.334 61.300 -0.012 0.000 1.357 106 I CB -0.270 37.726 38.000 -0.008 0.000 1.051 106 I HN 0.082 nan 8.210 nan 0.000 0.409 107 F N 1.675 121.542 119.950 -0.138 0.000 2.091 107 F HA -0.279 4.248 4.527 0.000 0.000 0.299 107 F C 2.135 177.868 175.800 -0.111 0.000 1.103 107 F CA 1.851 59.749 58.000 -0.170 0.000 1.228 107 F CB -0.466 38.434 39.000 -0.168 0.000 0.984 107 F HN -0.096 nan 8.300 nan 0.000 0.477 108 L N -0.288 120.762 121.223 -0.290 0.000 2.056 108 L HA -0.202 4.138 4.340 0.000 0.000 0.207 108 L C 2.584 179.322 176.870 -0.220 0.000 1.078 108 L CA 1.564 56.201 54.840 -0.337 0.000 0.749 108 L CB -0.918 41.059 42.059 -0.138 0.000 0.901 108 L HN 0.204 nan 8.230 nan 0.000 0.433 109 Q N 0.274 119.999 119.800 -0.125 0.000 2.112 109 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 109 Q C 2.156 178.117 176.000 -0.065 0.000 0.987 109 Q CA 1.725 57.483 55.803 -0.075 0.000 0.858 109 Q CB 0.119 28.834 28.738 -0.038 0.000 0.905 109 Q HN 0.189 nan 8.270 nan 0.000 0.420 110 K N -0.833 119.519 120.400 -0.080 0.000 2.116 110 K HA 0.012 4.333 4.320 0.000 0.000 0.203 110 K C 2.088 178.713 176.600 0.041 0.000 1.052 110 K CA 0.904 57.197 56.287 0.010 0.000 0.952 110 K CB -0.446 32.046 32.500 -0.013 0.000 0.729 110 K HN 0.129 nan 8.250 nan 0.000 0.446 111 V N 2.067 121.872 119.914 -0.181 0.000 2.380 111 V HA -0.256 3.864 4.120 0.000 0.000 0.251 111 V C 2.397 178.410 176.094 -0.136 0.000 1.063 111 V CA 2.008 64.186 62.300 -0.204 0.000 1.055 111 V CB -0.778 30.756 31.823 -0.481 0.000 0.657 111 V HN 0.283 nan 8.190 nan 0.000 0.455 112 A N -0.985 121.760 122.820 -0.125 0.000 2.067 112 A HA -0.042 4.278 4.320 0.000 0.000 0.219 112 A C 1.661 179.186 177.584 -0.098 0.000 1.158 112 A CA 1.290 53.267 52.037 -0.100 0.000 0.661 112 A CB -0.199 18.753 19.000 -0.080 0.000 0.801 112 A HN 0.542 nan 8.150 nan 0.000 0.452 116 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 116 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 116 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 116 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481