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 2x57_1_C DATA FIRST_RESID -13 DATA SEQUENCE GVDLGTENLY FQSXXXXXXX XXXXXXXXXX XXXXXXXXXR FHLEIQEEET DATA SEQUENCE KcAELLRSQT EKHKAcSGVW DNITcWRPAN VGETVTVPcP KVFSNFYSKA DATA SEQUENCE GNISKNcTSD GWSETFPDFV DAcGYSDP 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 -13 G HA2 0.000 nan 3.960 nan 0.000 0.244 -13 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -13 G C 0.000 174.907 174.900 0.012 0.000 0.946 -13 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -12 V N 1.495 121.415 119.914 0.009 0.000 2.346 -12 V HA 0.040 4.159 4.120 -0.001 0.000 0.244 -12 V C 2.272 178.375 176.094 0.016 0.000 1.037 -12 V CA 2.587 64.892 62.300 0.009 0.000 1.029 -12 V CB -0.299 31.525 31.823 0.001 0.000 0.663 -12 V HN 0.444 nan 8.190 nan 0.000 0.454 -11 D N 0.028 120.438 120.400 0.015 0.000 2.158 -11 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 -11 D C 1.792 178.110 176.300 0.030 0.000 0.995 -11 D CA 1.389 55.402 54.000 0.022 0.000 0.846 -11 D CB -0.036 40.774 40.800 0.016 0.000 0.941 -11 D HN 0.377 nan 8.370 nan 0.000 0.456 -10 L N -0.727 120.511 121.223 0.025 0.000 2.554 -10 L HA 0.306 4.645 4.340 -0.001 0.000 0.225 -10 L C 1.419 178.308 176.870 0.032 0.000 1.104 -10 L CA -0.289 54.568 54.840 0.029 0.000 0.866 -10 L CB 0.017 42.088 42.059 0.021 0.000 1.047 -10 L HN -0.034 nan 8.230 nan 0.000 0.468 -9 G N 0.227 109.045 108.800 0.030 0.000 2.568 -9 G HA2 0.031 3.991 3.960 -0.001 0.000 0.231 -9 G HA3 0.031 3.991 3.960 -0.001 0.000 0.231 -9 G C 1.159 176.088 174.900 0.049 0.000 1.261 -9 G CA 0.436 45.555 45.100 0.033 0.000 0.855 -9 G HN 0.312 nan 8.290 nan 0.000 0.576 -8 T N -1.284 113.299 114.554 0.048 0.000 3.023 -8 T HA -0.003 4.347 4.350 -0.001 0.000 0.266 -8 T C 1.696 176.463 174.700 0.111 0.000 1.093 -8 T CA 1.318 63.457 62.100 0.065 0.000 1.129 -8 T CB 0.025 68.914 68.868 0.035 0.000 0.899 -8 T HN 0.620 nan 8.240 nan 0.000 0.491 -7 E N 1.433 121.691 120.200 0.097 0.000 2.031 -7 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 -7 E C 2.277 178.969 176.600 0.153 0.000 0.994 -7 E CA 1.170 57.644 56.400 0.124 0.000 0.800 -7 E CB -0.160 29.579 29.700 0.066 0.000 0.752 -7 E HN 0.485 nan 8.360 nan 0.000 0.447 -6 N N 0.460 119.228 118.700 0.113 0.000 2.120 -6 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 -6 N C 1.858 177.485 175.510 0.195 0.000 1.024 -6 N CA 1.026 54.165 53.050 0.149 0.000 0.852 -6 N CB -0.169 38.373 38.487 0.091 0.000 1.003 -6 N HN 0.102 nan 8.380 nan 0.000 0.424 -5 L N -0.819 120.493 121.223 0.148 0.000 2.083 -5 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 -5 L C 2.057 179.044 176.870 0.195 0.000 1.083 -5 L CA 1.066 55.987 54.840 0.135 0.000 0.752 -5 L CB -0.631 41.486 42.059 0.097 0.000 0.899 -5 L HN 0.311 nan 8.230 nan 0.000 0.433 -4 Y N 0.273 120.614 120.300 0.068 0.000 2.163 -4 Y HA -0.308 4.240 4.550 -0.003 0.000 0.288 -4 Y C 2.449 178.391 175.900 0.070 0.000 1.136 -4 Y CA 1.080 59.215 58.100 0.059 0.000 1.147 -4 Y CB -0.765 37.732 38.460 0.062 0.000 0.987 -4 Y HN 0.135 nan 8.280 nan 0.000 0.509 -3 F N 1.144 121.070 119.950 -0.040 0.000 2.095 -3 F HA -0.264 4.264 4.527 0.001 0.000 0.298 -3 F C 2.206 177.931 175.800 -0.125 0.000 1.104 -3 F CA 2.193 60.103 58.000 -0.150 0.000 1.232 -3 F CB -0.534 38.413 39.000 -0.090 0.000 0.987 -3 F HN 0.051 nan 8.300 nan 0.000 0.475 -2 Q N 0.822 120.516 119.800 -0.176 0.000 2.124 -2 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 -2 Q C 1.712 177.487 176.000 -0.375 0.000 0.977 -2 Q CA 1.107 56.703 55.803 -0.346 0.000 0.850 -2 Q CB -1.118 27.563 28.738 -0.094 0.000 0.901 -2 Q HN 0.563 nan 8.270 nan 0.000 0.429 27 F N 1.122 121.053 119.950 -0.031 0.000 2.084 27 F HA -0.068 4.460 4.527 0.001 0.000 0.296 27 F C 2.490 178.302 175.800 0.019 0.000 1.111 27 F CA 1.962 59.977 58.000 0.026 0.000 1.224 27 F CB -1.017 38.080 39.000 0.161 0.000 0.991 27 F HN 0.160 nan 8.300 nan 0.000 0.471 28 H N 0.174 119.339 119.070 0.159 0.000 2.352 28 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 28 H C 1.975 177.310 175.328 0.011 0.000 1.097 28 H CA 2.004 58.094 56.048 0.071 0.000 1.311 28 H CB -0.435 29.353 29.762 0.043 0.000 1.377 28 H HN 0.224 nan 8.280 nan 0.000 0.504 29 L N -0.053 121.088 121.223 -0.136 0.000 2.056 29 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 29 L C 2.502 179.283 176.870 -0.150 0.000 1.078 29 L CA 1.682 56.407 54.840 -0.191 0.000 0.749 29 L CB -0.337 41.669 42.059 -0.087 0.000 0.901 29 L HN 0.407 nan 8.230 nan 0.000 0.433 30 E N 0.177 120.325 120.200 -0.086 0.000 2.072 30 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 30 E C 2.304 178.874 176.600 -0.050 0.000 0.982 30 E CA 0.998 57.366 56.400 -0.054 0.000 0.803 30 E CB -0.038 29.646 29.700 -0.026 0.000 0.755 30 E HN 0.441 nan 8.360 nan 0.000 0.453 31 I N 1.285 121.830 120.570 -0.042 0.000 2.252 31 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 31 I C 2.795 178.863 176.117 -0.082 0.000 1.102 31 I CA 1.146 62.450 61.300 0.006 0.000 1.385 31 I CB -0.208 37.826 38.000 0.057 0.000 1.064 31 I HN 0.126 nan 8.210 nan 0.000 0.414 32 Q N 0.906 120.578 119.800 -0.214 0.000 2.135 32 Q HA -0.303 4.036 4.340 -0.001 0.000 0.204 32 Q C 2.079 177.971 176.000 -0.180 0.000 0.981 32 Q CA 2.008 57.651 55.803 -0.266 0.000 0.856 32 Q CB -0.002 28.476 28.738 -0.434 0.000 0.902 32 Q HN 0.381 nan 8.270 nan 0.000 0.425 33 E N 0.508 120.628 120.200 -0.134 0.000 2.150 33 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 33 E C 1.616 178.182 176.600 -0.056 0.000 0.985 33 E CA 1.508 57.857 56.400 -0.083 0.000 0.814 33 E CB -0.041 29.625 29.700 -0.058 0.000 0.752 33 E HN 0.323 nan 8.360 nan 0.000 0.466 34 E N 0.445 120.631 120.200 -0.024 0.000 2.107 34 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 34 E C 1.700 178.320 176.600 0.032 0.000 0.982 34 E CA 1.177 57.613 56.400 0.060 0.000 0.809 34 E CB -0.017 29.787 29.700 0.173 0.000 0.756 34 E HN 0.397 nan 8.360 nan 0.000 0.459 35 E N -0.816 119.270 120.200 -0.191 0.000 2.106 35 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 35 E C 1.894 178.353 176.600 -0.235 0.000 0.984 35 E CA 1.547 57.668 56.400 -0.466 0.000 0.806 35 E CB -0.032 29.282 29.700 -0.644 0.000 0.750 35 E HN 0.224 nan 8.360 nan 0.000 0.458 36 T N 1.216 115.676 114.554 -0.157 0.000 2.708 36 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 36 T C 1.713 176.377 174.700 -0.060 0.000 1.037 36 T CA 1.151 63.191 62.100 -0.100 0.000 1.146 36 T CB -0.099 68.720 68.868 -0.082 0.000 0.865 36 T HN 0.088 nan 8.240 nan 0.000 0.435 37 K N 0.207 120.584 120.400 -0.039 0.000 2.057 37 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 37 K C 2.685 179.287 176.600 0.003 0.000 1.049 37 K CA 1.138 57.418 56.287 -0.013 0.000 0.931 37 K CB -0.535 31.963 32.500 -0.003 0.000 0.714 37 K HN 0.311 nan 8.250 nan 0.000 0.440 38 c N 0.787 119.399 118.600 0.019 0.000 2.436 38 c HA -0.103 4.467 4.570 -0.001 0.000 0.277 38 c C 2.883 176.986 174.090 0.022 0.000 1.241 38 c CA 1.184 57.546 56.329 0.054 0.000 1.721 38 c CB -0.915 41.679 42.510 0.140 0.000 2.043 38 c HN 0.561 nan 8.230 nan 0.000 0.472 39 A N 0.300 123.104 122.820 -0.026 0.000 1.917 39 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 39 A C 2.097 179.678 177.584 -0.006 0.000 1.182 39 A CA 2.115 54.137 52.037 -0.024 0.000 0.633 39 A CB -0.604 18.363 19.000 -0.056 0.000 0.819 39 A HN 0.725 nan 8.150 nan 0.000 0.448 40 E N -0.614 119.581 120.200 -0.009 0.000 2.072 40 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 40 E C 2.018 178.624 176.600 0.009 0.000 0.985 40 E CA 1.160 57.559 56.400 -0.003 0.000 0.801 40 E CB -0.582 29.113 29.700 -0.007 0.000 0.750 40 E HN 0.547 nan 8.360 nan 0.000 0.452 41 L N 1.104 122.337 121.223 0.017 0.000 2.012 41 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 41 L C 2.269 179.161 176.870 0.037 0.000 1.073 41 L CA 1.504 56.360 54.840 0.028 0.000 0.748 41 L CB -0.476 41.605 42.059 0.037 0.000 0.891 41 L HN 0.058 nan 8.230 nan 0.000 0.431 42 L N -1.069 120.181 121.223 0.046 0.000 2.141 42 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 42 L C 2.715 179.608 176.870 0.038 0.000 1.094 42 L CA 1.066 55.940 54.840 0.057 0.000 0.763 42 L CB -0.676 41.426 42.059 0.072 0.000 0.908 42 L HN 0.286 nan 8.230 nan 0.000 0.437 43 R N 1.231 121.746 120.500 0.025 0.000 2.075 43 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 43 R C 2.566 178.872 176.300 0.009 0.000 1.126 43 R CA 1.927 58.036 56.100 0.015 0.000 0.963 43 R CB -0.700 29.605 30.300 0.008 0.000 0.858 43 R HN 0.421 nan 8.270 nan 0.000 0.435 44 S N -0.463 115.242 115.700 0.009 0.000 2.442 44 S HA -0.115 4.355 4.470 -0.001 0.000 0.236 44 S C 1.439 176.037 174.600 -0.002 0.000 1.007 44 S CA 0.935 59.137 58.200 0.003 0.000 0.965 44 S CB -0.138 63.066 63.200 0.005 0.000 0.773 44 S HN 0.510 nan 8.310 nan 0.000 0.504 45 Q N -0.124 119.678 119.800 0.004 0.000 2.198 45 Q HA 0.175 4.514 4.340 -0.001 0.000 0.209 45 Q C 1.287 177.267 176.000 -0.034 0.000 0.848 45 Q CA 0.175 55.975 55.803 -0.005 0.000 0.974 45 Q CB 0.223 28.975 28.738 0.023 0.000 1.115 45 Q HN 0.575 nan 8.270 nan 0.000 0.494 46 T N 0.686 115.221 114.554 -0.032 0.000 2.995 46 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 46 T C 1.938 176.537 174.700 -0.168 0.000 1.091 46 T CA 1.678 63.749 62.100 -0.047 0.000 1.128 46 T CB 0.268 69.138 68.868 0.003 0.000 0.891 46 T HN 0.580 nan 8.240 nan 0.000 0.492 47 E N 1.274 121.379 120.200 -0.159 0.000 2.031 47 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 47 E C 1.428 177.786 176.600 -0.402 0.000 0.994 47 E CA 1.052 57.322 56.400 -0.217 0.000 0.800 47 E CB -0.698 28.940 29.700 -0.104 0.000 0.752 47 E HN 0.563 nan 8.360 nan 0.000 0.447 48 K N 0.600 120.838 120.400 -0.269 0.000 2.380 48 K HA 0.286 4.606 4.320 -0.001 0.000 0.267 48 K C -0.285 176.092 176.600 -0.372 0.000 0.990 48 K CA -0.077 56.072 56.287 -0.230 0.000 0.946 48 K CB 0.557 33.004 32.500 -0.087 0.000 0.937 48 K HN 0.659 nan 8.250 nan 0.000 0.491 49 H N 1.225 120.304 119.070 0.015 0.000 2.541 49 H HA 0.278 4.833 4.556 -0.001 0.000 0.246 49 H C -0.237 175.094 175.328 0.006 0.000 1.341 49 H CA -0.638 55.419 56.048 0.014 0.000 1.469 49 H CB 0.378 30.146 29.762 0.010 0.000 1.472 49 H HN 0.341 nan 8.280 nan 0.000 0.503 50 K N 0.652 121.109 120.400 0.096 0.000 2.202 50 K HA 0.281 4.601 4.320 -0.001 0.000 0.264 50 K C 1.159 177.764 176.600 0.010 0.000 1.010 50 K CA -0.022 56.290 56.287 0.041 0.000 0.940 50 K CB 1.661 34.179 32.500 0.031 0.000 0.983 50 K HN 0.444 nan 8.250 nan 0.000 0.475 51 A N 1.815 124.609 122.820 -0.044 0.000 1.865 51 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 51 A C 0.698 178.182 177.584 -0.166 0.000 1.191 51 A CA 1.163 53.144 52.037 -0.093 0.000 0.623 51 A CB -0.279 18.651 19.000 -0.117 0.000 0.826 51 A HN 0.679 nan 8.150 nan 0.000 0.444 52 c N 1.246 119.675 118.600 -0.285 0.000 2.251 52 c HA 0.589 5.158 4.570 -0.001 0.000 0.323 52 c C 0.974 175.020 174.090 -0.075 0.000 1.241 52 c CA -0.768 55.273 56.329 -0.481 0.000 1.601 52 c CB -0.327 41.327 42.510 -1.428 0.000 2.251 52 c HN 0.597 nan 8.230 nan 0.000 0.488 53 S N 2.552 118.334 115.700 0.136 0.000 2.624 53 S HA 0.591 5.060 4.470 -0.001 0.000 0.263 53 S C 0.475 175.355 174.600 0.467 0.000 1.287 53 S CA -0.336 58.018 58.200 0.256 0.000 0.990 53 S CB 0.615 63.928 63.200 0.189 0.000 0.950 53 S HN 1.028 nan 8.310 nan 0.000 0.561 54 G N -0.045 108.956 108.800 0.337 0.000 2.340 54 G HA2 0.462 4.421 3.960 -0.001 0.000 0.245 54 G HA3 0.462 4.421 3.960 -0.001 0.000 0.245 54 G C -0.127 174.941 174.900 0.280 0.000 1.294 54 G CA -0.031 45.261 45.100 0.320 0.000 0.896 54 G HN 1.457 nan 8.290 nan 0.000 0.522 55 V N 0.257 120.308 119.914 0.229 0.000 3.130 55 V HA 0.773 4.892 4.120 -0.001 0.000 0.310 55 V C -0.955 175.302 176.094 0.272 0.000 1.158 55 V CA -1.706 60.705 62.300 0.184 0.000 1.029 55 V CB 2.247 34.092 31.823 0.036 0.000 1.057 55 V HN 0.815 nan 8.190 nan 0.000 0.436 56 W N 2.556 123.895 121.300 0.065 0.000 2.417 56 W HA 0.757 5.416 4.660 -0.001 0.000 0.315 56 W C -1.693 174.879 176.519 0.088 0.000 1.045 56 W CA -0.000 57.384 57.345 0.066 0.000 1.221 56 W CB 1.702 31.168 29.460 0.010 0.000 1.309 56 W HN 0.970 nan 8.180 nan 0.000 0.453 57 D N 2.998 123.275 120.400 -0.205 0.000 2.803 57 D HA 0.177 4.816 4.640 -0.001 0.000 0.218 57 D C -0.437 175.752 176.300 -0.184 0.000 1.245 57 D CA -0.261 53.665 54.000 -0.124 0.000 0.821 57 D CB 1.129 41.868 40.800 -0.101 0.000 1.626 57 D HN 0.593 nan 8.370 nan 0.000 0.487 58 N N 2.999 121.576 118.700 -0.205 0.000 2.725 58 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 58 N C 0.018 175.296 175.510 -0.386 0.000 1.031 58 N CA 0.689 53.594 53.050 -0.241 0.000 0.720 58 N CB -1.098 37.365 38.487 -0.041 0.000 0.930 58 N HN 0.589 nan 8.380 nan 0.000 0.543 59 I N -3.448 116.783 120.570 -0.566 0.000 6.133 59 I HA -0.328 3.842 4.170 -0.001 0.000 0.126 59 I C -0.498 174.970 176.117 -1.080 0.000 1.819 59 I CA 1.006 61.914 61.300 -0.653 0.000 2.061 59 I CB -2.389 35.474 38.000 -0.228 0.000 3.437 59 I HN 0.275 nan 8.210 nan 0.000 0.177 60 T N 0.500 114.129 114.554 -1.542 0.000 2.933 60 T HA 0.365 4.714 4.350 -0.001 0.000 0.305 60 T C -0.486 173.425 174.700 -1.315 0.000 1.092 60 T CA -0.413 60.943 62.100 -1.240 0.000 1.008 60 T CB 2.529 70.825 68.868 -0.952 0.000 1.102 60 T HN 0.281 nan 8.240 nan 0.000 0.469 61 c N 3.578 121.701 118.600 -0.794 0.000 2.514 61 c HA 0.627 5.197 4.570 -0.001 0.000 0.392 61 c C -0.857 172.813 174.090 -0.701 0.000 1.294 61 c CA -0.743 55.381 56.329 -0.342 0.000 1.957 61 c CB -1.020 41.488 42.510 -0.003 0.000 2.541 61 c HN 0.891 nan 8.230 nan 0.000 0.569 62 W N 7.141 128.320 121.300 -0.202 0.000 2.336 62 W HA 0.494 5.154 4.660 -0.000 0.000 0.315 62 W C 0.486 176.964 176.519 -0.069 0.000 1.016 62 W CA -0.744 56.410 57.345 -0.317 0.000 1.318 62 W CB 0.474 29.437 29.460 -0.829 0.000 1.247 62 W HN 0.724 nan 8.180 nan 0.000 0.414 63 R N 2.573 123.199 120.500 0.210 0.000 2.734 63 R HA 0.368 4.707 4.340 -0.001 0.000 0.266 63 R C -2.351 174.197 176.300 0.413 0.000 1.044 63 R CA -1.284 54.963 56.100 0.245 0.000 1.128 63 R CB -0.471 29.929 30.300 0.166 0.000 1.010 63 R HN 0.101 nan 8.270 nan 0.000 0.461 64 P HA 0.071 nan 4.420 nan 0.000 0.267 64 P C -1.096 176.335 177.300 0.218 0.000 1.200 64 P CA 0.349 63.620 63.100 0.284 0.000 0.772 64 P CB 1.018 32.818 31.700 0.166 0.000 0.855 65 A N 2.518 125.397 122.820 0.098 0.000 2.602 65 A HA 0.630 4.949 4.320 -0.001 0.000 0.290 65 A C -1.189 176.323 177.584 -0.119 0.000 1.114 65 A CA -0.630 51.407 52.037 0.000 0.000 0.683 65 A CB 1.224 20.235 19.000 0.017 0.000 1.281 65 A HN 0.456 nan 8.150 nan 0.000 0.416 66 N N -0.446 118.201 118.700 -0.089 0.000 2.432 66 N HA 0.501 5.241 4.740 -0.001 0.000 0.292 66 N C -0.388 175.054 175.510 -0.112 0.000 1.193 66 N CA -0.454 52.541 53.050 -0.092 0.000 0.878 66 N CB 1.716 40.179 38.487 -0.039 0.000 1.252 66 N HN 0.417 nan 8.380 nan 0.000 0.520 67 V N 0.727 120.580 119.914 -0.102 0.000 2.720 67 V HA 0.155 4.274 4.120 -0.001 0.000 0.307 67 V C 1.582 177.643 176.094 -0.055 0.000 1.071 67 V CA 1.409 63.654 62.300 -0.092 0.000 1.199 67 V CB 0.038 31.819 31.823 -0.070 0.000 0.900 67 V HN 1.065 nan 8.190 nan 0.000 0.494 68 G N 3.010 111.784 108.800 -0.044 0.000 2.217 68 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.246 68 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.246 68 G C 0.076 174.983 174.900 0.012 0.000 0.990 68 G CA 0.176 45.269 45.100 -0.012 0.000 0.627 68 G HN 0.687 nan 8.290 nan 0.000 0.522 69 E N 0.693 120.897 120.200 0.007 0.000 2.343 69 E HA 0.509 4.859 4.350 -0.001 0.000 0.269 69 E C -0.432 176.230 176.600 0.104 0.000 1.047 69 E CA 0.188 56.618 56.400 0.050 0.000 0.874 69 E CB 0.907 30.635 29.700 0.047 0.000 1.033 69 E HN 0.116 nan 8.360 nan 0.000 0.409 70 T N 1.609 116.250 114.554 0.144 0.000 2.812 70 T HA 0.308 4.657 4.350 -0.001 0.000 0.282 70 T C -0.592 174.234 174.700 0.209 0.000 0.990 70 T CA -0.591 61.633 62.100 0.206 0.000 0.960 70 T CB 1.135 70.127 68.868 0.206 0.000 0.948 70 T HN 0.096 nan 8.240 nan 0.000 0.438 71 V N 4.050 124.138 119.914 0.289 0.000 2.394 71 V HA 0.560 4.680 4.120 -0.001 0.000 0.282 71 V C 0.198 176.438 176.094 0.243 0.000 1.031 71 V CA -0.491 61.984 62.300 0.291 0.000 0.881 71 V CB 1.626 33.725 31.823 0.460 0.000 0.982 71 V HN 0.967 nan 8.190 nan 0.000 0.451 72 T N 4.643 119.270 114.554 0.123 0.000 2.848 72 T HA 0.702 5.051 4.350 -0.001 0.000 0.285 72 T C -0.513 174.171 174.700 -0.027 0.000 0.995 72 T CA -0.480 61.645 62.100 0.043 0.000 0.970 72 T CB 1.666 70.539 68.868 0.009 0.000 0.976 72 T HN 0.748 nan 8.240 nan 0.000 0.441 73 V N 1.011 120.868 119.914 -0.094 0.000 3.078 73 V HA 0.857 4.976 4.120 -0.001 0.000 0.311 73 V C -2.981 173.031 176.094 -0.136 0.000 1.138 73 V CA -3.121 59.084 62.300 -0.158 0.000 1.007 73 V CB 1.998 33.625 31.823 -0.326 0.000 1.045 73 V HN 0.533 nan 8.190 nan 0.000 0.432 74 P HA 0.256 nan 4.420 nan 0.000 0.272 74 P C 0.034 177.277 177.300 -0.096 0.000 1.230 74 P CA -0.188 62.860 63.100 -0.087 0.000 0.788 74 P CB 0.528 32.197 31.700 -0.050 0.000 0.949 75 c N 2.898 121.437 118.600 -0.101 0.000 2.702 75 c HA 0.072 4.642 4.570 -0.001 0.000 0.411 75 c C -1.746 172.390 174.090 0.077 0.000 1.286 75 c CA -0.372 55.903 56.329 -0.089 0.000 1.979 75 c CB -1.385 40.880 42.510 -0.407 0.000 2.728 75 c HN 0.499 nan 8.230 nan 0.000 0.652 76 P HA 0.096 nan 4.420 nan 0.000 0.261 76 P C 0.696 178.116 177.300 0.201 0.000 1.203 76 P CA 0.354 63.515 63.100 0.102 0.000 0.767 76 P CB 0.303 32.030 31.700 0.044 0.000 0.785 77 K N 2.104 122.568 120.400 0.108 0.000 2.160 77 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 77 K C 1.931 178.573 176.600 0.070 0.000 1.047 77 K CA 1.181 57.540 56.287 0.120 0.000 0.930 77 K CB -1.204 31.329 32.500 0.056 0.000 0.720 77 K HN 0.355 nan 8.250 nan 0.000 0.450 78 V N -0.009 119.884 119.914 -0.034 0.000 2.453 78 V HA -0.166 3.953 4.120 -0.001 0.000 0.252 78 V C 0.960 177.102 176.094 0.079 0.000 1.068 78 V CA 1.792 64.054 62.300 -0.062 0.000 1.070 78 V CB -0.454 31.205 31.823 -0.274 0.000 0.664 78 V HN 0.494 nan 8.190 nan 0.000 0.461 79 F N 0.019 120.048 119.950 0.133 0.000 2.819 79 F HA 0.367 4.894 4.527 -0.001 0.000 0.294 79 F C 1.973 177.410 175.800 -0.606 0.000 1.166 79 F CA -0.215 57.797 58.000 0.021 0.000 1.374 79 F CB -0.801 38.299 39.000 0.167 0.000 0.956 79 F HN -0.001 nan 8.300 nan 0.000 0.509 80 S N 0.442 116.008 115.700 -0.224 0.000 2.370 80 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 80 S C 1.967 176.401 174.600 -0.278 0.000 1.033 80 S CA 1.421 59.468 58.200 -0.255 0.000 1.011 80 S CB -0.153 63.050 63.200 0.005 0.000 0.852 80 S HN 0.454 nan 8.310 nan 0.000 0.457 81 N N 0.610 119.130 118.700 -0.299 0.000 2.453 81 N HA 0.003 4.742 4.740 -0.001 0.000 0.183 81 N C 0.605 175.782 175.510 -0.555 0.000 1.041 81 N CA 0.779 53.574 53.050 -0.426 0.000 0.900 81 N CB -0.269 37.887 38.487 -0.552 0.000 0.961 81 N HN 0.426 nan 8.380 nan 0.000 0.443 82 F N -0.499 119.328 119.950 -0.206 0.000 2.727 82 F HA 0.208 4.734 4.527 -0.001 0.000 0.302 82 F C 0.045 175.787 175.800 -0.097 0.000 1.097 82 F CA -0.509 57.346 58.000 -0.241 0.000 1.330 82 F CB -0.241 38.559 39.000 -0.334 0.000 1.084 82 F HN -0.166 nan 8.300 nan 0.000 0.578 83 Y N 0.119 120.493 120.300 0.125 0.000 2.310 83 Y HA 0.293 4.843 4.550 0.000 0.000 0.326 83 Y C 1.508 177.418 175.900 0.016 0.000 1.151 83 Y CA -1.996 56.147 58.100 0.071 0.000 1.195 83 Y CB 1.037 39.542 38.460 0.075 0.000 1.210 83 Y HN -0.049 nan 8.280 nan 0.000 0.483 84 S N 0.148 115.953 115.700 0.174 0.000 2.540 84 S HA 0.267 4.737 4.470 -0.001 0.000 0.218 84 S C 0.247 174.883 174.600 0.061 0.000 0.977 84 S CA -0.313 57.937 58.200 0.082 0.000 0.918 84 S CB 0.241 63.469 63.200 0.048 0.000 0.806 84 S HN 0.648 nan 8.310 nan 0.000 0.496 85 K N 0.229 120.670 120.400 0.068 0.000 2.533 85 K HA 0.690 5.010 4.320 -0.001 0.000 0.272 85 K C -1.787 174.815 176.600 0.004 0.000 0.985 85 K CA -0.708 55.587 56.287 0.014 0.000 0.876 85 K CB 1.838 34.322 32.500 -0.028 0.000 1.452 85 K HN 0.053 nan 8.250 nan 0.000 0.439 86 A N 1.456 124.269 122.820 -0.012 0.000 2.391 86 A HA 0.556 4.875 4.320 -0.001 0.000 0.316 86 A C -0.130 177.411 177.584 -0.071 0.000 1.381 86 A CA -0.030 51.994 52.037 -0.022 0.000 0.998 86 A CB 0.037 19.035 19.000 -0.003 0.000 1.147 86 A HN 0.660 nan 8.150 nan 0.000 0.545 87 G N 2.024 110.740 108.800 -0.140 0.000 2.448 87 G HA2 0.558 4.518 3.960 -0.001 0.000 0.324 87 G HA3 0.558 4.518 3.960 -0.001 0.000 0.324 87 G C -0.845 173.961 174.900 -0.158 0.000 1.203 87 G CA -0.643 44.347 45.100 -0.183 0.000 0.954 87 G HN 0.614 nan 8.290 nan 0.000 0.480 88 N N -0.167 118.459 118.700 -0.123 0.000 2.292 88 N HA 0.589 5.328 4.740 -0.001 0.000 0.303 88 N C -0.375 175.070 175.510 -0.109 0.000 1.140 88 N CA -0.464 52.523 53.050 -0.104 0.000 0.788 88 N CB 2.529 40.973 38.487 -0.071 0.000 1.361 88 N HN 0.645 nan 8.380 nan 0.000 0.489 89 I N -2.272 118.247 120.570 -0.085 0.000 2.846 89 I HA 0.726 4.895 4.170 -0.001 0.000 0.307 89 I C -0.381 175.725 176.117 -0.019 0.000 1.053 89 I CA -0.684 60.585 61.300 -0.053 0.000 1.050 89 I CB 2.165 40.208 38.000 0.071 0.000 1.239 89 I HN 0.142 nan 8.210 nan 0.000 0.439 90 S N 2.324 117.867 115.700 -0.263 0.000 2.564 90 S HA 0.620 5.089 4.470 -0.001 0.000 0.274 90 S C -0.979 173.219 174.600 -0.669 0.000 1.124 90 S CA -0.951 56.991 58.200 -0.430 0.000 0.869 90 S CB 2.327 64.958 63.200 -0.949 0.000 1.105 90 S HN 0.584 nan 8.310 nan 0.000 0.472 91 K N 1.188 121.372 120.400 -0.360 0.000 2.477 91 K HA 0.491 4.811 4.320 -0.001 0.000 0.255 91 K C -1.334 175.437 176.600 0.284 0.000 0.952 91 K CA -1.017 55.174 56.287 -0.160 0.000 0.826 91 K CB 1.448 33.620 32.500 -0.547 0.000 1.331 91 K HN 0.446 nan 8.250 nan 0.000 0.437 92 N N 0.837 119.785 118.700 0.413 0.000 2.443 92 N HA 0.187 4.927 4.740 -0.001 0.000 0.295 92 N C -1.004 174.623 175.510 0.195 0.000 1.076 92 N CA -0.431 52.800 53.050 0.302 0.000 0.919 92 N CB 1.640 40.257 38.487 0.216 0.000 1.176 92 N HN 0.475 nan 8.380 nan 0.000 0.487 93 c N 2.765 121.353 118.600 -0.020 0.000 2.303 93 c HA 0.588 5.158 4.570 -0.001 0.000 0.341 93 c C 0.891 174.875 174.090 -0.177 0.000 1.244 93 c CA -0.183 55.940 56.329 -0.343 0.000 1.765 93 c CB -1.626 40.537 42.510 -0.578 0.000 2.379 93 c HN 0.805 nan 8.230 nan 0.000 0.530 94 T N 1.790 116.252 114.554 -0.153 0.000 2.905 94 T HA 0.427 4.777 4.350 -0.001 0.000 0.283 94 T C 1.040 175.677 174.700 -0.106 0.000 1.031 94 T CA 0.130 62.174 62.100 -0.092 0.000 1.002 94 T CB 1.198 70.037 68.868 -0.049 0.000 1.200 94 T HN 0.806 nan 8.240 nan 0.000 0.560 95 S N -0.421 115.236 115.700 -0.072 0.000 2.474 95 S HA -0.070 4.399 4.470 -0.001 0.000 0.235 95 S C 0.872 175.437 174.600 -0.058 0.000 0.997 95 S CA 0.754 58.915 58.200 -0.064 0.000 0.949 95 S CB -0.522 62.651 63.200 -0.045 0.000 0.766 95 S HN 0.729 nan 8.310 nan 0.000 0.517 96 D N 1.406 121.775 120.400 -0.052 0.000 2.339 96 D HA 0.367 5.007 4.640 -0.001 0.000 0.217 96 D C 1.297 177.572 176.300 -0.041 0.000 1.050 96 D CA 0.916 54.894 54.000 -0.037 0.000 0.856 96 D CB 0.496 41.283 40.800 -0.022 0.000 0.922 96 D HN 0.588 nan 8.370 nan 0.000 0.518 97 G N 0.375 109.124 108.800 -0.085 0.000 2.384 97 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.204 97 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.204 97 G C -1.376 173.455 174.900 -0.116 0.000 1.237 97 G CA -0.847 44.177 45.100 -0.126 0.000 1.060 97 G HN 0.147 nan 8.290 nan 0.000 0.514 98 W N 2.128 123.408 121.300 -0.035 0.000 2.216 98 W HA 0.485 5.145 4.660 -0.000 0.000 0.326 98 W C 1.460 177.931 176.519 -0.080 0.000 1.319 98 W CA 0.364 57.666 57.345 -0.072 0.000 1.213 98 W CB 1.090 30.479 29.460 -0.118 0.000 1.171 98 W HN 0.825 nan 8.180 nan 0.000 0.557 99 S N 2.699 118.540 115.700 0.235 0.000 2.624 99 S HA 0.131 4.601 4.470 -0.001 0.000 0.263 99 S C 0.232 174.862 174.600 0.050 0.000 1.287 99 S CA -0.995 57.279 58.200 0.123 0.000 0.990 99 S CB 0.877 64.167 63.200 0.151 0.000 0.950 99 S HN 0.549 nan 8.310 nan 0.000 0.561 100 E N 0.694 120.914 120.200 0.034 0.000 2.422 100 E HA 0.058 4.408 4.350 -0.001 0.000 0.260 100 E C -0.643 175.961 176.600 0.007 0.000 1.108 100 E CA -0.200 56.196 56.400 -0.008 0.000 0.943 100 E CB -0.160 29.552 29.700 0.020 0.000 0.961 100 E HN 0.567 nan 8.360 nan 0.000 0.443 101 T N 2.510 117.012 114.554 -0.088 0.000 2.901 101 T HA 0.348 4.698 4.350 -0.001 0.000 0.301 101 T C -0.338 174.413 174.700 0.086 0.000 1.012 101 T CA -0.071 61.953 62.100 -0.126 0.000 1.135 101 T CB -0.333 68.472 68.868 -0.106 0.000 0.936 101 T HN 0.417 nan 8.240 nan 0.000 0.539 102 F N 1.643 121.571 119.950 -0.036 0.000 2.569 102 F HA 0.714 5.240 4.527 -0.000 0.000 0.312 102 F C -3.174 172.634 175.800 0.012 0.000 1.109 102 F CA -3.368 54.628 58.000 -0.007 0.000 0.919 102 F CB 0.523 39.516 39.000 -0.012 0.000 1.211 102 F HN 0.275 nan 8.300 nan 0.000 0.446 103 P HA 0.096 nan 4.420 nan 0.000 0.273 103 P C -0.625 176.729 177.300 0.089 0.000 1.250 103 P CA -0.273 62.917 63.100 0.150 0.000 0.793 103 P CB 0.542 32.288 31.700 0.077 0.000 1.011 104 D N 0.357 120.810 120.400 0.087 0.000 2.419 104 D HA -0.118 4.521 4.640 -0.001 0.000 0.236 104 D C 0.938 177.287 176.300 0.081 0.000 1.165 104 D CA -0.169 53.885 54.000 0.091 0.000 0.882 104 D CB 0.373 41.224 40.800 0.084 0.000 1.201 104 D HN 0.267 nan 8.370 nan 0.000 0.443 105 F N 1.883 121.827 119.950 -0.010 0.000 2.087 105 F HA -0.290 4.236 4.527 -0.001 0.000 0.299 105 F C 2.034 177.835 175.800 0.001 0.000 1.100 105 F CA 1.680 59.668 58.000 -0.020 0.000 1.226 105 F CB -0.309 38.667 39.000 -0.039 0.000 0.983 105 F HN 0.194 nan 8.300 nan 0.000 0.479 106 V N 0.572 120.522 119.914 0.059 0.000 2.343 106 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 106 V C 2.108 178.177 176.094 -0.042 0.000 1.051 106 V CA 2.367 64.688 62.300 0.034 0.000 1.036 106 V CB -0.661 31.259 31.823 0.161 0.000 0.654 106 V HN 0.386 nan 8.190 nan 0.000 0.451 107 D N -0.073 120.310 120.400 -0.028 0.000 2.162 107 D HA -0.013 4.627 4.640 -0.001 0.000 0.203 107 D C 2.217 178.467 176.300 -0.084 0.000 0.967 107 D CA 1.405 55.387 54.000 -0.029 0.000 0.840 107 D CB -0.037 40.766 40.800 0.005 0.000 0.972 107 D HN 0.433 nan 8.370 nan 0.000 0.482 108 A N 0.341 123.085 122.820 -0.126 0.000 1.930 108 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 108 A C 2.322 179.751 177.584 -0.259 0.000 1.175 108 A CA 1.034 52.980 52.037 -0.152 0.000 0.627 108 A CB -0.523 18.392 19.000 -0.141 0.000 0.815 108 A HN 0.331 nan 8.150 nan 0.000 0.443 109 c N -1.638 116.714 118.600 -0.413 0.000 2.780 109 c HA 0.463 5.032 4.570 -0.001 0.000 0.267 109 c C 1.821 175.679 174.090 -0.387 0.000 1.266 109 c CA -0.063 55.866 56.329 -0.666 0.000 1.709 109 c CB -0.866 40.971 42.510 -1.123 0.000 1.975 109 c HN 1.062 nan 8.230 nan 0.000 0.582 110 G N 0.753 109.461 108.800 -0.152 0.000 2.295 110 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.287 110 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.287 110 G C -0.168 174.817 174.900 0.141 0.000 1.055 110 G CA 0.256 45.358 45.100 0.002 0.000 0.922 110 G HN 0.693 nan 8.290 nan 0.000 0.503 111 Y N 1.662 121.985 120.300 0.038 0.000 2.319 111 Y HA 0.525 5.074 4.550 -0.001 0.000 0.328 111 Y C 0.653 176.615 175.900 0.103 0.000 1.133 111 Y CA 0.168 58.369 58.100 0.169 0.000 1.265 111 Y CB 1.064 39.600 38.460 0.126 0.000 1.218 111 Y HN 0.720 nan 8.280 nan 0.000 0.508 112 S N 3.686 119.023 115.700 -0.606 0.000 2.615 112 S HA 0.390 4.860 4.470 -0.001 0.000 0.269 112 S C -1.971 172.178 174.600 -0.752 0.000 1.161 112 S CA -1.227 56.621 58.200 -0.586 0.000 0.817 112 S CB 1.635 64.738 63.200 -0.162 0.000 1.131 112 S HN 0.646 nan 8.310 nan 0.000 0.467 113 D N 1.127 121.252 120.400 -0.458 0.000 2.177 113 D HA 0.679 5.318 4.640 -0.001 0.000 0.247 113 D C -2.195 174.065 176.300 -0.065 0.000 1.063 113 D CA -0.892 52.948 54.000 -0.268 0.000 0.867 113 D CB 0.010 40.660 40.800 -0.249 0.000 1.168 113 D HN 0.460 nan 8.370 nan 0.000 0.445 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.122 63.100 0.036 0.000 0.800 114 P CB 0.000 31.735 31.700 0.058 0.000 0.726