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 1id3_1_D DATA FIRST_RESID 36 DATA SEQUENCE RKETYSSYIY KVLKQTHPDT GISQKSMSIL NSFVNDIFER IATEASKLAA DATA SEQUENCE YNKKSTISAR EIQTAVRLIL PGELAKHAVS EGTRAVTKYS SST 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.286 176.300 -0.024 0.000 0.893 36 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 36 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 37 K N 1.067 121.454 120.400 -0.022 0.000 2.604 37 K HA -0.138 4.183 4.320 0.001 0.000 0.278 37 K C -0.497 176.083 176.600 -0.033 0.000 0.975 37 K CA 1.015 57.286 56.287 -0.026 0.000 1.066 37 K CB 0.524 33.013 32.500 -0.018 0.000 0.840 37 K HN 0.288 nan 8.250 nan 0.000 0.491 38 E N 0.098 120.269 120.200 -0.048 0.000 3.601 38 E HA 0.332 4.683 4.350 0.001 0.000 0.273 38 E C -0.237 176.329 176.600 -0.056 0.000 1.368 38 E CA -0.617 55.743 56.400 -0.068 0.000 1.286 38 E CB 0.569 30.200 29.700 -0.115 0.000 1.383 38 E HN 0.802 nan 8.360 nan 0.000 0.746 39 T N -1.609 112.890 114.554 -0.092 0.000 2.995 39 T HA 0.032 4.383 4.350 0.001 0.000 0.336 39 T C -1.487 173.213 174.700 -0.000 0.000 1.833 39 T CA -0.631 61.460 62.100 -0.015 0.000 1.033 39 T CB -0.610 68.288 68.868 0.050 0.000 1.898 39 T HN 0.466 nan 8.240 nan 0.000 0.531 40 Y N 1.738 122.116 120.300 0.129 0.000 2.466 40 Y HA 0.244 4.795 4.550 0.001 0.000 0.272 40 Y C 2.594 178.659 175.900 0.274 0.000 1.169 40 Y CA 0.536 58.783 58.100 0.245 0.000 1.285 40 Y CB 0.077 38.606 38.460 0.115 0.000 1.078 40 Y HN 0.592 nan 8.280 nan 0.000 0.523 41 S N 0.290 116.155 115.700 0.275 0.000 2.380 41 S HA -0.344 4.126 4.470 0.001 0.000 0.229 41 S C 2.352 177.045 174.600 0.155 0.000 1.050 41 S CA 2.215 60.524 58.200 0.182 0.000 1.100 41 S CB -0.879 62.374 63.200 0.089 0.000 0.984 41 S HN 0.725 nan 8.310 nan 0.000 0.434 42 S N 1.300 117.006 115.700 0.010 0.000 2.381 42 S HA -0.258 4.213 4.470 0.001 0.000 0.230 42 S C 1.733 176.262 174.600 -0.118 0.000 1.052 42 S CA 1.991 60.089 58.200 -0.170 0.000 1.068 42 S CB -1.038 61.880 63.200 -0.470 0.000 0.918 42 S HN 0.641 nan 8.310 nan 0.000 0.448 43 Y N 1.434 121.814 120.300 0.134 0.000 2.314 43 Y HA 0.316 4.867 4.550 0.001 0.000 0.294 43 Y C 2.451 178.433 175.900 0.138 0.000 1.119 43 Y CA -0.118 58.061 58.100 0.132 0.000 1.179 43 Y CB -0.691 37.847 38.460 0.131 0.000 1.025 43 Y HN 0.191 nan 8.280 nan 0.000 0.541 44 I N -0.655 120.124 120.570 0.347 0.000 2.118 44 I HA -0.400 3.771 4.170 0.001 0.000 0.241 44 I C 2.311 178.540 176.117 0.187 0.000 1.070 44 I CA 2.051 63.490 61.300 0.233 0.000 1.327 44 I CB -0.588 37.545 38.000 0.222 0.000 1.034 44 I HN 0.206 nan 8.210 nan 0.000 0.405 45 Y N 1.920 122.274 120.300 0.090 0.000 2.114 45 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 45 Y C 2.531 178.460 175.900 0.049 0.000 1.165 45 Y CA 1.811 59.944 58.100 0.055 0.000 1.148 45 Y CB -0.201 38.274 38.460 0.025 0.000 0.972 45 Y HN 0.025 nan 8.280 nan 0.000 0.504 46 K N -0.692 119.792 120.400 0.139 0.000 1.978 46 K HA -0.190 4.130 4.320 0.001 0.000 0.214 46 K C 2.012 178.604 176.600 -0.012 0.000 1.049 46 K CA 1.883 58.203 56.287 0.056 0.000 0.939 46 K CB -0.877 31.689 32.500 0.110 0.000 0.721 46 K HN 0.147 nan 8.250 nan 0.000 0.441 47 V N 2.079 122.021 119.914 0.047 0.000 2.313 47 V HA -0.290 3.831 4.120 0.001 0.000 0.253 47 V C 2.285 178.364 176.094 -0.026 0.000 1.070 47 V CA 1.876 64.192 62.300 0.026 0.000 1.057 47 V CB -0.506 31.356 31.823 0.065 0.000 0.653 47 V HN 0.308 nan 8.190 nan 0.000 0.450 48 L N 0.089 121.279 121.223 -0.056 0.000 1.976 48 L HA -0.128 4.212 4.340 0.001 0.000 0.209 48 L C 2.442 179.235 176.870 -0.128 0.000 1.071 48 L CA 2.035 56.825 54.840 -0.083 0.000 0.746 48 L CB -0.928 41.054 42.059 -0.128 0.000 0.890 48 L HN 0.124 nan 8.230 nan 0.000 0.432 49 K N -0.050 120.204 120.400 -0.243 0.000 2.103 49 K HA -0.204 4.117 4.320 0.001 0.000 0.207 49 K C 2.088 178.618 176.600 -0.115 0.000 1.048 49 K CA 1.805 57.966 56.287 -0.210 0.000 0.930 49 K CB -0.555 31.768 32.500 -0.294 0.000 0.716 49 K HN 0.606 nan 8.250 nan 0.000 0.444 50 Q N -0.062 119.681 119.800 -0.095 0.000 2.096 50 Q HA -0.190 4.150 4.340 0.001 0.000 0.208 50 Q C 2.125 178.060 176.000 -0.107 0.000 0.993 50 Q CA 2.548 58.308 55.803 -0.071 0.000 0.862 50 Q CB -0.393 28.317 28.738 -0.046 0.000 0.915 50 Q HN 0.604 nan 8.270 nan 0.000 0.416 51 T N -2.318 112.135 114.554 -0.167 0.000 2.837 51 T HA -0.034 4.316 4.350 0.001 0.000 0.248 51 T C 0.795 175.246 174.700 -0.416 0.000 1.033 51 T CA 0.436 62.340 62.100 -0.327 0.000 1.150 51 T CB -0.060 68.535 68.868 -0.456 0.000 0.865 51 T HN 0.174 nan 8.240 nan 0.000 0.425 52 H N 2.028 121.071 119.070 -0.044 0.000 2.643 52 H HA 0.367 4.923 4.556 0.001 0.000 0.259 52 H C -2.162 173.126 175.328 -0.066 0.000 1.298 52 H CA -2.406 53.616 56.048 -0.044 0.000 1.301 52 H CB 1.376 31.115 29.762 -0.038 0.000 1.422 52 H HN 0.293 nan 8.280 nan 0.000 0.521 53 P HA -0.141 nan 4.420 nan 0.000 0.220 53 P C 1.089 178.390 177.300 0.000 0.000 1.148 53 P CA 1.203 64.292 63.100 -0.018 0.000 0.803 53 P CB 0.447 32.143 31.700 -0.008 0.000 0.782 54 D N -1.919 118.498 120.400 0.030 0.000 2.137 54 D HA -0.077 4.563 4.640 0.001 0.000 0.202 54 D C 0.320 176.632 176.300 0.019 0.000 0.970 54 D CA 0.728 54.743 54.000 0.025 0.000 0.837 54 D CB -1.634 39.181 40.800 0.026 0.000 0.981 54 D HN -0.058 nan 8.370 nan 0.000 0.475 55 T N 0.147 114.712 114.554 0.018 0.000 2.933 55 T HA 0.415 4.766 4.350 0.001 0.000 0.306 55 T C 0.421 175.126 174.700 0.008 0.000 1.045 55 T CA 0.439 62.542 62.100 0.005 0.000 1.143 55 T CB 1.016 69.886 68.868 0.003 0.000 1.003 55 T HN 0.375 nan 8.240 nan 0.000 0.540 56 G N 1.445 110.263 108.800 0.030 0.000 2.448 56 G HA2 0.649 4.610 3.960 0.001 0.000 0.324 56 G HA3 0.649 4.610 3.960 0.001 0.000 0.324 56 G C -1.145 173.801 174.900 0.077 0.000 1.203 56 G CA -0.753 44.392 45.100 0.075 0.000 0.954 56 G HN 0.862 nan 8.290 nan 0.000 0.480 57 I N 2.263 122.909 120.570 0.127 0.000 2.390 57 I HA 0.365 4.535 4.170 0.001 0.000 0.283 57 I C 0.886 177.062 176.117 0.098 0.000 1.016 57 I CA -0.613 60.752 61.300 0.108 0.000 1.151 57 I CB 1.030 39.110 38.000 0.132 0.000 1.293 57 I HN 0.626 nan 8.210 nan 0.000 0.458 58 S N 5.962 121.700 115.700 0.064 0.000 2.537 58 S HA -0.093 4.377 4.470 0.001 0.000 0.280 58 S C 1.114 175.743 174.600 0.048 0.000 1.335 58 S CA 0.256 58.485 58.200 0.047 0.000 1.025 58 S CB 0.965 64.184 63.200 0.033 0.000 0.836 58 S HN 0.802 nan 8.310 nan 0.000 0.523 59 Q N 1.756 121.577 119.800 0.035 0.000 2.014 59 Q HA -0.137 4.203 4.340 0.001 0.000 0.207 59 Q C 2.172 178.192 176.000 0.035 0.000 0.993 59 Q CA 2.257 58.078 55.803 0.030 0.000 0.850 59 Q CB -0.606 28.143 28.738 0.018 0.000 0.916 59 Q HN 0.905 nan 8.270 nan 0.000 0.417 60 K N -0.344 120.074 120.400 0.029 0.000 2.155 60 K HA -0.020 4.300 4.320 0.001 0.000 0.203 60 K C 2.180 178.801 176.600 0.036 0.000 1.052 60 K CA 0.944 57.249 56.287 0.029 0.000 0.948 60 K CB 0.120 32.633 32.500 0.021 0.000 0.728 60 K HN 0.034 nan 8.250 nan 0.000 0.448 61 S N 0.878 116.600 115.700 0.038 0.000 2.383 61 S HA -0.190 4.281 4.470 0.001 0.000 0.229 61 S C 1.676 176.313 174.600 0.061 0.000 1.030 61 S CA 1.408 59.633 58.200 0.041 0.000 1.002 61 S CB -0.183 63.042 63.200 0.041 0.000 0.829 61 S HN 0.279 nan 8.310 nan 0.000 0.467 62 M N 1.775 121.418 119.600 0.071 0.000 2.099 62 M HA -0.009 4.471 4.480 0.001 0.000 0.262 62 M C 2.220 178.574 176.300 0.089 0.000 1.067 62 M CA 1.552 56.907 55.300 0.092 0.000 1.124 62 M CB -0.937 31.717 32.600 0.091 0.000 1.353 62 M HN 0.223 nan 8.290 nan 0.000 0.410 63 S N -0.129 115.613 115.700 0.069 0.000 2.383 63 S HA -0.135 4.335 4.470 0.001 0.000 0.229 63 S C 1.929 176.573 174.600 0.073 0.000 1.030 63 S CA 1.617 59.857 58.200 0.067 0.000 1.002 63 S CB -0.576 62.653 63.200 0.048 0.000 0.829 63 S HN 0.582 nan 8.310 nan 0.000 0.467 64 I N 1.117 121.726 120.570 0.065 0.000 2.142 64 I HA -0.167 4.003 4.170 0.001 0.000 0.240 64 I C 2.296 178.478 176.117 0.108 0.000 1.078 64 I CA 1.160 62.499 61.300 0.065 0.000 1.343 64 I CB -0.399 37.622 38.000 0.035 0.000 1.046 64 I HN 0.312 nan 8.210 nan 0.000 0.405 65 L N 0.494 121.790 121.223 0.121 0.000 2.079 65 L HA -0.270 4.070 4.340 0.001 0.000 0.210 65 L C 2.339 179.309 176.870 0.166 0.000 1.081 65 L CA 1.535 56.485 54.840 0.183 0.000 0.752 65 L CB -0.833 41.322 42.059 0.161 0.000 0.896 65 L HN 0.373 nan 8.230 nan 0.000 0.433 66 N N -0.161 118.620 118.700 0.135 0.000 2.084 66 N HA -0.165 4.576 4.740 0.001 0.000 0.190 66 N C 1.935 177.500 175.510 0.093 0.000 1.030 66 N CA 1.750 54.877 53.050 0.129 0.000 0.849 66 N CB -0.037 38.543 38.487 0.154 0.000 1.012 66 N HN 0.103 nan 8.380 nan 0.000 0.423 67 S N -0.157 115.609 115.700 0.110 0.000 2.359 67 S HA -0.135 4.335 4.470 0.001 0.000 0.224 67 S C 1.684 176.372 174.600 0.147 0.000 1.035 67 S CA 1.062 59.325 58.200 0.104 0.000 1.018 67 S CB -0.687 62.569 63.200 0.094 0.000 0.876 67 S HN 0.498 nan 8.310 nan 0.000 0.448 68 F N 2.301 122.242 119.950 -0.014 0.000 2.027 68 F HA -0.283 4.245 4.527 0.001 0.000 0.297 68 F C 2.206 177.975 175.800 -0.052 0.000 1.129 68 F CA 1.545 59.530 58.000 -0.025 0.000 1.195 68 F CB -0.367 38.618 39.000 -0.025 0.000 0.960 68 F HN -0.015 nan 8.300 nan 0.000 0.485 69 V N 1.194 120.936 119.914 -0.286 0.000 2.282 69 V HA -0.391 3.729 4.120 0.001 0.000 0.249 69 V C 1.982 177.888 176.094 -0.314 0.000 1.057 69 V CA 2.306 64.293 62.300 -0.522 0.000 1.032 69 V CB -0.928 30.466 31.823 -0.715 0.000 0.645 69 V HN 0.461 nan 8.190 nan 0.000 0.447 70 N N -0.031 118.569 118.700 -0.168 0.000 2.244 70 N HA -0.165 4.576 4.740 0.001 0.000 0.183 70 N C 1.664 177.196 175.510 0.037 0.000 1.016 70 N CA 1.578 54.600 53.050 -0.047 0.000 0.866 70 N CB -0.309 38.180 38.487 0.003 0.000 0.980 70 N HN 0.598 nan 8.380 nan 0.000 0.430 71 D N 1.421 121.843 120.400 0.036 0.000 2.077 71 D HA -0.089 4.551 4.640 0.001 0.000 0.193 71 D C 1.934 178.273 176.300 0.065 0.000 0.989 71 D CA 0.765 54.811 54.000 0.077 0.000 0.831 71 D CB -0.070 40.810 40.800 0.134 0.000 0.979 71 D HN -0.050 nan 8.370 nan 0.000 0.449 72 I N 0.510 121.079 120.570 -0.003 0.000 2.226 72 I HA -0.178 3.993 4.170 0.001 0.000 0.245 72 I C 2.487 178.591 176.117 -0.021 0.000 1.100 72 I CA 0.764 62.038 61.300 -0.044 0.000 1.374 72 I CB -1.482 36.404 38.000 -0.189 0.000 1.057 72 I HN 0.121 nan 8.210 nan 0.000 0.413 73 F N 2.196 122.046 119.950 -0.167 0.000 2.087 73 F HA -0.287 4.240 4.527 0.000 0.000 0.299 73 F C 2.579 178.338 175.800 -0.067 0.000 1.100 73 F CA 1.868 59.794 58.000 -0.122 0.000 1.226 73 F CB -0.036 38.896 39.000 -0.112 0.000 0.983 73 F HN 0.047 nan 8.300 nan 0.000 0.479 74 E N 0.756 121.179 120.200 0.372 0.000 2.058 74 E HA -0.212 4.138 4.350 0.001 0.000 0.194 74 E C 2.331 178.982 176.600 0.084 0.000 0.997 74 E CA 1.509 58.063 56.400 0.257 0.000 0.801 74 E CB -0.311 29.486 29.700 0.162 0.000 0.746 74 E HN 0.531 nan 8.360 nan 0.000 0.450 75 R N 0.204 120.727 120.500 0.039 0.000 2.081 75 R HA -0.077 4.263 4.340 0.001 0.000 0.235 75 R C 2.605 178.879 176.300 -0.043 0.000 1.131 75 R CA 1.306 57.408 56.100 0.003 0.000 0.960 75 R CB -0.420 29.886 30.300 0.009 0.000 0.856 75 R HN 0.235 nan 8.270 nan 0.000 0.436 76 I N 0.913 121.427 120.570 -0.094 0.000 2.113 76 I HA -0.238 3.932 4.170 0.001 0.000 0.238 76 I C 2.745 178.759 176.117 -0.171 0.000 1.070 76 I CA 1.334 62.547 61.300 -0.145 0.000 1.332 76 I CB -0.853 37.019 38.000 -0.213 0.000 1.044 76 I HN 0.177 nan 8.210 nan 0.000 0.402 77 A N 0.959 123.632 122.820 -0.245 0.000 1.873 77 A HA -0.255 4.065 4.320 0.001 0.000 0.218 77 A C 2.414 179.938 177.584 -0.099 0.000 1.193 77 A CA 2.867 54.781 52.037 -0.205 0.000 0.629 77 A CB -1.301 17.590 19.000 -0.182 0.000 0.826 77 A HN 0.434 nan 8.150 nan 0.000 0.447 78 T N -0.507 114.013 114.554 -0.057 0.000 2.684 78 T HA -0.140 4.211 4.350 0.001 0.000 0.267 78 T C 1.943 176.594 174.700 -0.081 0.000 1.036 78 T CA 1.527 63.598 62.100 -0.048 0.000 1.148 78 T CB -0.256 68.600 68.868 -0.019 0.000 0.863 78 T HN 0.440 nan 8.240 nan 0.000 0.436 79 E N 0.912 121.067 120.200 -0.076 0.000 2.077 79 E HA -0.036 4.314 4.350 0.001 0.000 0.193 79 E C 2.480 179.018 176.600 -0.102 0.000 0.989 79 E CA 1.176 57.529 56.400 -0.078 0.000 0.800 79 E CB -0.508 29.162 29.700 -0.049 0.000 0.746 79 E HN 0.466 nan 8.360 nan 0.000 0.452 80 A N 0.740 123.500 122.820 -0.101 0.000 1.851 80 A HA -0.228 4.093 4.320 0.001 0.000 0.216 80 A C 2.434 179.951 177.584 -0.111 0.000 1.195 80 A CA 2.555 54.532 52.037 -0.100 0.000 0.622 80 A CB -1.070 17.863 19.000 -0.112 0.000 0.831 80 A HN 0.336 nan 8.150 nan 0.000 0.444 81 S N -0.386 115.248 115.700 -0.111 0.000 2.380 81 S HA -0.274 4.196 4.470 0.001 0.000 0.229 81 S C 2.026 176.517 174.600 -0.182 0.000 1.043 81 S CA 2.123 60.254 58.200 -0.114 0.000 1.038 81 S CB -0.380 62.767 63.200 -0.089 0.000 0.872 81 S HN 0.597 nan 8.310 nan 0.000 0.456 82 K N -0.184 120.055 120.400 -0.270 0.000 2.044 82 K HA 0.049 4.369 4.320 0.001 0.000 0.204 82 K C 2.099 178.333 176.600 -0.610 0.000 1.049 82 K CA 0.898 56.843 56.287 -0.569 0.000 0.945 82 K CB -0.431 31.654 32.500 -0.692 0.000 0.724 82 K HN 0.269 nan 8.250 nan 0.000 0.440 83 L N 1.528 122.583 121.223 -0.281 0.000 2.013 83 L HA -0.233 4.107 4.340 0.001 0.000 0.212 83 L C 2.343 179.191 176.870 -0.037 0.000 1.073 83 L CA 1.880 56.684 54.840 -0.058 0.000 0.753 83 L CB -1.161 40.884 42.059 -0.022 0.000 0.890 83 L HN 0.158 nan 8.230 nan 0.000 0.432 84 A N -0.974 121.798 122.820 -0.081 0.000 1.835 84 A HA -0.176 4.145 4.320 0.001 0.000 0.215 84 A C 2.471 180.034 177.584 -0.035 0.000 1.199 84 A CA 2.333 54.342 52.037 -0.046 0.000 0.615 84 A CB -1.252 17.715 19.000 -0.056 0.000 0.838 84 A HN 0.456 nan 8.150 nan 0.000 0.444 85 A N -1.306 121.459 122.820 -0.091 0.000 1.903 85 A HA -0.223 4.098 4.320 0.001 0.000 0.219 85 A C 2.144 179.759 177.584 0.052 0.000 1.191 85 A CA 1.790 53.793 52.037 -0.057 0.000 0.638 85 A CB -1.126 17.798 19.000 -0.126 0.000 0.823 85 A HN 0.715 nan 8.150 nan 0.000 0.451 86 Y N -0.306 119.991 120.300 -0.004 0.000 2.207 86 Y HA -0.151 4.399 4.550 0.001 0.000 0.287 86 Y C 1.281 177.179 175.900 -0.004 0.000 1.156 86 Y CA 0.794 58.892 58.100 -0.004 0.000 1.182 86 Y CB -0.042 38.415 38.460 -0.005 0.000 0.979 86 Y HN 0.316 nan 8.280 nan 0.000 0.521 87 N N 0.854 119.651 118.700 0.162 0.000 2.455 87 N HA -0.003 4.737 4.740 0.001 0.000 0.258 87 N C -0.441 175.100 175.510 0.051 0.000 1.158 87 N CA 0.206 53.308 53.050 0.088 0.000 0.893 87 N CB 0.222 38.751 38.487 0.069 0.000 1.173 87 N HN 0.148 nan 8.380 nan 0.000 0.503 88 K N 0.273 120.703 120.400 0.051 0.000 3.078 88 K HA -0.214 4.106 4.320 0.001 0.000 0.261 88 K C -0.328 176.283 176.600 0.018 0.000 0.947 88 K CA 0.983 57.288 56.287 0.031 0.000 0.702 88 K CB -1.339 31.177 32.500 0.027 0.000 1.318 88 K HN 0.453 nan 8.250 nan 0.000 0.473 89 K N -0.521 119.887 120.400 0.013 0.000 2.259 89 K HA 0.325 4.646 4.320 0.001 0.000 0.252 89 K C 0.728 177.326 176.600 -0.003 0.000 0.936 89 K CA -0.481 55.808 56.287 0.004 0.000 0.810 89 K CB 1.507 34.008 32.500 0.002 0.000 1.143 89 K HN -0.131 nan 8.250 nan 0.000 0.427 90 S N 0.469 116.168 115.700 -0.003 0.000 2.524 90 S HA 0.024 4.494 4.470 0.001 0.000 0.216 90 S C 0.165 174.760 174.600 -0.009 0.000 0.987 90 S CA 0.281 58.478 58.200 -0.005 0.000 0.909 90 S CB 0.369 63.568 63.200 -0.002 0.000 0.781 90 S HN 0.605 nan 8.310 nan 0.000 0.521 91 T N 1.534 116.083 114.554 -0.009 0.000 2.856 91 T HA 0.566 4.917 4.350 0.001 0.000 0.283 91 T C -0.402 174.286 174.700 -0.020 0.000 1.008 91 T CA -0.449 61.643 62.100 -0.012 0.000 0.997 91 T CB 1.767 70.630 68.868 -0.008 0.000 0.992 91 T HN 0.016 nan 8.240 nan 0.000 0.454 92 I N 3.446 124.000 120.570 -0.026 0.000 2.306 92 I HA 0.246 4.416 4.170 0.001 0.000 0.288 92 I C 0.955 177.050 176.117 -0.036 0.000 1.036 92 I CA -0.340 60.937 61.300 -0.038 0.000 1.221 92 I CB 0.697 38.667 38.000 -0.050 0.000 1.385 92 I HN 0.768 nan 8.210 nan 0.000 0.472 93 S N 4.790 120.471 115.700 -0.032 0.000 2.694 93 S HA 0.517 4.987 4.470 0.001 0.000 0.278 93 S C 1.201 175.778 174.600 -0.039 0.000 1.152 93 S CA -0.237 57.946 58.200 -0.028 0.000 1.010 93 S CB 1.604 64.794 63.200 -0.017 0.000 1.104 93 S HN 0.607 nan 8.310 nan 0.000 0.547 94 A N -0.098 122.702 122.820 -0.035 0.000 2.168 94 A HA 0.058 4.378 4.320 0.001 0.000 0.215 94 A C 2.124 179.686 177.584 -0.037 0.000 1.152 94 A CA 1.204 53.215 52.037 -0.043 0.000 0.716 94 A CB -0.790 18.189 19.000 -0.035 0.000 0.794 94 A HN 0.861 nan 8.150 nan 0.000 0.465 95 R N 0.244 120.728 120.500 -0.027 0.000 2.090 95 R HA -0.083 4.257 4.340 0.001 0.000 0.228 95 R C 1.711 177.995 176.300 -0.026 0.000 1.110 95 R CA 1.686 57.773 56.100 -0.021 0.000 0.973 95 R CB -0.148 30.144 30.300 -0.013 0.000 0.869 95 R HN 0.469 nan 8.270 nan 0.000 0.440 96 E N 0.823 121.003 120.200 -0.033 0.000 2.028 96 E HA -0.135 4.216 4.350 0.001 0.000 0.190 96 E C 2.055 178.623 176.600 -0.053 0.000 0.984 96 E CA 0.841 57.218 56.400 -0.039 0.000 0.800 96 E CB -0.351 29.320 29.700 -0.047 0.000 0.758 96 E HN 0.284 nan 8.360 nan 0.000 0.448 97 I N 1.775 122.303 120.570 -0.069 0.000 2.236 97 I HA -0.313 3.857 4.170 0.001 0.000 0.249 97 I C 2.585 178.658 176.117 -0.072 0.000 1.102 97 I CA 1.456 62.702 61.300 -0.090 0.000 1.365 97 I CB -1.074 36.864 38.000 -0.103 0.000 1.051 97 I HN 0.240 nan 8.210 nan 0.000 0.420 98 Q N 0.615 120.383 119.800 -0.052 0.000 1.946 98 Q HA -0.162 4.178 4.340 0.001 0.000 0.199 98 Q C 2.205 178.186 176.000 -0.032 0.000 0.979 98 Q CA 2.524 58.304 55.803 -0.040 0.000 0.834 98 Q CB -0.114 28.607 28.738 -0.029 0.000 0.899 98 Q HN 0.371 nan 8.270 nan 0.000 0.431 99 T N 1.269 115.809 114.554 -0.023 0.000 2.680 99 T HA -0.300 4.050 4.350 0.001 0.000 0.268 99 T C 1.741 176.431 174.700 -0.017 0.000 1.033 99 T CA 1.495 63.588 62.100 -0.013 0.000 1.152 99 T CB -0.726 68.139 68.868 -0.003 0.000 0.859 99 T HN 0.531 nan 8.240 nan 0.000 0.452 100 A N 1.098 123.899 122.820 -0.032 0.000 1.859 100 A HA -0.160 4.161 4.320 0.001 0.000 0.218 100 A C 2.603 180.164 177.584 -0.038 0.000 1.209 100 A CA 2.212 54.223 52.037 -0.042 0.000 0.639 100 A CB -1.339 17.617 19.000 -0.073 0.000 0.835 100 A HN 0.349 nan 8.150 nan 0.000 0.450 101 V N 0.193 120.079 119.914 -0.047 0.000 2.278 101 V HA -0.366 3.754 4.120 0.001 0.000 0.251 101 V C 2.697 178.781 176.094 -0.017 0.000 1.062 101 V CA 2.529 64.807 62.300 -0.038 0.000 1.038 101 V CB -0.929 30.870 31.823 -0.040 0.000 0.646 101 V HN 0.530 nan 8.190 nan 0.000 0.447 102 R N -0.692 119.800 120.500 -0.013 0.000 2.103 102 R HA -0.159 4.182 4.340 0.001 0.000 0.242 102 R C 2.280 178.582 176.300 0.003 0.000 1.142 102 R CA 1.643 57.741 56.100 -0.003 0.000 0.960 102 R CB -0.466 29.832 30.300 -0.003 0.000 0.858 102 R HN 0.455 nan 8.270 nan 0.000 0.439 103 L N 0.235 121.460 121.223 0.003 0.000 2.044 103 L HA -0.105 4.235 4.340 0.001 0.000 0.205 103 L C 2.315 179.191 176.870 0.010 0.000 1.075 103 L CA 0.876 55.722 54.840 0.010 0.000 0.747 103 L CB -0.291 41.777 42.059 0.015 0.000 0.903 103 L HN 0.236 nan 8.230 nan 0.000 0.435 104 I N -1.969 118.602 120.570 0.002 0.000 3.684 104 I HA 0.125 4.295 4.170 0.001 0.000 0.304 104 I C 0.240 176.366 176.117 0.015 0.000 1.278 104 I CA 0.577 61.881 61.300 0.007 0.000 1.272 104 I CB 0.154 38.153 38.000 -0.003 0.000 1.029 104 I HN -0.098 nan 8.210 nan 0.000 0.458 105 L N 0.995 122.227 121.223 0.015 0.000 2.341 105 L HA 0.637 4.978 4.340 0.001 0.000 0.267 105 L C -2.362 174.525 176.870 0.028 0.000 1.009 105 L CA -1.985 52.870 54.840 0.026 0.000 0.819 105 L CB 1.573 43.647 42.059 0.025 0.000 1.323 105 L HN -0.131 nan 8.230 nan 0.000 0.425 106 P HA 0.123 nan 4.420 nan 0.000 0.274 106 P C 0.669 177.991 177.300 0.037 0.000 1.231 106 P CA -0.135 62.984 63.100 0.031 0.000 0.790 106 P CB 0.949 32.667 31.700 0.030 0.000 0.951 107 G N 1.943 110.763 108.800 0.032 0.000 2.859 107 G HA2 -0.399 3.561 3.960 0.001 0.000 0.236 107 G HA3 -0.399 3.561 3.960 0.001 0.000 0.236 107 G C 1.452 176.389 174.900 0.061 0.000 1.207 107 G CA 1.575 46.697 45.100 0.037 0.000 0.769 107 G HN 0.576 nan 8.290 nan 0.000 0.674 108 E N 0.338 120.583 120.200 0.076 0.000 2.130 108 E HA -0.075 4.275 4.350 0.001 0.000 0.196 108 E C 2.630 179.341 176.600 0.184 0.000 0.998 108 E CA 1.133 57.619 56.400 0.142 0.000 0.806 108 E CB -0.378 29.384 29.700 0.102 0.000 0.738 108 E HN 0.540 nan 8.360 nan 0.000 0.459 109 L N -0.525 120.758 121.223 0.099 0.000 2.072 109 L HA -0.058 4.282 4.340 0.001 0.000 0.205 109 L C 2.502 179.430 176.870 0.097 0.000 1.079 109 L CA 0.914 55.808 54.840 0.090 0.000 0.752 109 L CB -0.572 41.524 42.059 0.062 0.000 0.906 109 L HN 0.236 nan 8.230 nan 0.000 0.436 110 A N 0.250 123.110 122.820 0.067 0.000 1.883 110 A HA -0.278 4.042 4.320 0.001 0.000 0.217 110 A C 2.361 179.967 177.584 0.037 0.000 1.186 110 A CA 2.109 54.170 52.037 0.041 0.000 0.624 110 A CB -0.502 18.514 19.000 0.026 0.000 0.822 110 A HN 0.327 nan 8.150 nan 0.000 0.444 111 K N -1.056 119.369 120.400 0.043 0.000 1.977 111 K HA -0.254 4.066 4.320 0.001 0.000 0.218 111 K C 2.021 178.590 176.600 -0.053 0.000 1.051 111 K CA 1.863 58.138 56.287 -0.020 0.000 0.953 111 K CB -0.496 31.981 32.500 -0.038 0.000 0.727 111 K HN 0.671 nan 8.250 nan 0.000 0.445 112 H N -0.237 118.833 119.070 0.000 0.000 2.390 112 H HA -0.146 4.410 4.556 0.001 0.000 0.298 112 H C 2.056 177.380 175.328 -0.006 0.000 1.106 112 H CA 1.392 57.440 56.048 -0.000 0.000 1.297 112 H CB -0.108 29.657 29.762 0.005 0.000 1.375 112 H HN 0.440 nan 8.280 nan 0.000 0.509 113 A N 0.866 123.745 122.820 0.098 0.000 1.835 113 A HA -0.138 4.182 4.320 0.001 0.000 0.215 113 A C 2.829 180.417 177.584 0.006 0.000 1.199 113 A CA 1.820 53.880 52.037 0.038 0.000 0.615 113 A CB -1.042 17.969 19.000 0.017 0.000 0.838 113 A HN 0.195 nan 8.150 nan 0.000 0.444 114 V N 0.142 120.053 119.914 -0.006 0.000 2.313 114 V HA -0.299 3.821 4.120 0.001 0.000 0.253 114 V C 2.722 178.802 176.094 -0.022 0.000 1.070 114 V CA 2.510 64.798 62.300 -0.020 0.000 1.057 114 V CB -1.249 30.559 31.823 -0.024 0.000 0.653 114 V HN 0.685 nan 8.190 nan 0.000 0.450 115 S N -0.604 115.078 115.700 -0.030 0.000 2.436 115 S HA -0.244 4.226 4.470 0.001 0.000 0.215 115 S C 2.033 176.627 174.600 -0.010 0.000 1.047 115 S CA 1.627 59.809 58.200 -0.030 0.000 1.086 115 S CB -0.463 62.705 63.200 -0.054 0.000 1.072 115 S HN 0.639 nan 8.310 nan 0.000 0.411 116 E N 0.359 120.563 120.200 0.006 0.000 2.245 116 E HA -0.225 4.125 4.350 0.001 0.000 0.217 116 E C 1.964 178.562 176.600 -0.003 0.000 1.069 116 E CA 1.513 57.919 56.400 0.010 0.000 0.877 116 E CB -1.141 28.571 29.700 0.021 0.000 0.757 116 E HN 0.673 nan 8.360 nan 0.000 0.464 117 G N 0.336 109.129 108.800 -0.012 0.000 2.453 117 G HA2 -0.265 3.696 3.960 0.001 0.000 0.215 117 G HA3 -0.265 3.696 3.960 0.001 0.000 0.215 117 G C 1.683 176.574 174.900 -0.016 0.000 1.201 117 G CA 1.651 46.737 45.100 -0.023 0.000 0.784 117 G HN 0.255 nan 8.290 nan 0.000 0.545 118 T N 0.545 115.092 114.554 -0.012 0.000 2.607 118 T HA -0.153 4.198 4.350 0.001 0.000 0.267 118 T C 2.276 176.979 174.700 0.005 0.000 1.049 118 T CA 1.392 63.489 62.100 -0.005 0.000 1.162 118 T CB -0.262 68.601 68.868 -0.008 0.000 0.863 118 T HN 0.224 nan 8.240 nan 0.000 0.424 119 R N 0.674 121.177 120.500 0.005 0.000 2.222 119 R HA -0.272 4.068 4.340 0.001 0.000 0.235 119 R C 2.744 179.059 176.300 0.026 0.000 1.112 119 R CA 2.048 58.156 56.100 0.013 0.000 0.897 119 R CB -0.871 29.436 30.300 0.012 0.000 0.882 119 R HN 0.437 nan 8.270 nan 0.000 0.429 120 A N -0.178 122.656 122.820 0.023 0.000 1.948 120 A HA -0.169 4.152 4.320 0.001 0.000 0.220 120 A C 2.296 179.919 177.584 0.065 0.000 1.177 120 A CA 1.948 54.007 52.037 0.036 0.000 0.636 120 A CB -0.582 18.423 19.000 0.008 0.000 0.815 120 A HN 0.293 nan 8.150 nan 0.000 0.449 121 V N -0.922 119.017 119.914 0.042 0.000 2.809 121 V HA -0.127 3.994 4.120 0.001 0.000 0.256 121 V C 2.578 178.735 176.094 0.104 0.000 1.080 121 V CA 2.216 64.559 62.300 0.071 0.000 1.102 121 V CB -0.516 31.321 31.823 0.023 0.000 0.705 121 V HN 0.638 nan 8.190 nan 0.000 0.475 122 T N -0.878 113.716 114.554 0.068 0.000 2.894 122 T HA -0.119 4.231 4.350 0.001 0.000 0.258 122 T C 1.898 176.633 174.700 0.059 0.000 1.043 122 T CA 1.203 63.334 62.100 0.052 0.000 1.141 122 T CB -0.033 68.852 68.868 0.029 0.000 0.873 122 T HN 0.390 nan 8.240 nan 0.000 0.449 123 K N -0.141 120.301 120.400 0.070 0.000 2.365 123 K HA -0.041 4.279 4.320 0.001 0.000 0.199 123 K C 1.786 178.443 176.600 0.096 0.000 1.045 123 K CA 0.647 56.972 56.287 0.065 0.000 0.962 123 K CB -0.100 32.437 32.500 0.062 0.000 0.759 123 K HN 0.350 nan 8.250 nan 0.000 0.469 124 Y N 0.193 120.493 120.300 -0.000 0.000 2.475 124 Y HA 0.057 4.607 4.550 0.000 0.000 0.289 124 Y C 1.633 177.533 175.900 0.000 0.000 1.121 124 Y CA 0.993 59.093 58.100 0.001 0.000 1.257 124 Y CB 0.356 38.816 38.460 -0.000 0.000 1.026 124 Y HN 0.006 nan 8.280 nan 0.000 0.555 125 S N -1.323 114.378 115.700 0.001 0.000 2.503 125 S HA -0.058 4.413 4.470 0.001 0.000 0.215 125 S C 2.084 176.642 174.600 -0.070 0.000 1.003 125 S CA 0.639 58.800 58.200 -0.064 0.000 0.910 125 S CB -0.212 62.995 63.200 0.012 0.000 0.790 125 S HN 0.595 nan 8.310 nan 0.000 0.514 126 S N 1.968 117.642 115.700 -0.044 0.000 2.383 126 S HA -0.009 4.462 4.470 0.001 0.000 0.227 126 S C 1.312 175.875 174.600 -0.063 0.000 1.026 126 S CA 0.839 59.018 58.200 -0.036 0.000 0.981 126 S CB -0.510 62.683 63.200 -0.013 0.000 0.818 126 S HN 0.264 nan 8.310 nan 0.000 0.472 127 S N 2.532 118.173 115.700 -0.098 0.000 3.120 127 S HA 0.218 4.688 4.470 0.001 0.000 0.259 127 S C 0.510 175.019 174.600 -0.151 0.000 1.191 127 S CA 0.597 58.726 58.200 -0.118 0.000 1.257 127 S CB -1.743 61.369 63.200 -0.148 0.000 0.964 127 S HN 0.849 nan 8.310 nan 0.000 0.473 128 T N 0.000 114.487 114.554 -0.112 0.000 3.816 128 T HA 0.000 4.350 4.350 0.001 0.000 0.228 128 T CA 0.000 62.041 62.100 -0.097 0.000 1.349 128 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658