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 1mbu_1_D DATA FIRST_RESID 21 DATA SEQUENCE ALKPPSMYKV ILVNDDYTPM EFVIDVLQKF FSYDVERATQ LMLAVHYQGK DATA SEQUENCE AICGVFTAEV AETKVAMVNK YARENEHPLL CTLEKA 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.590 177.584 0.011 0.000 1.274 21 A CA 0.000 52.042 52.037 0.009 0.000 0.836 21 A CB 0.000 19.005 19.000 0.008 0.000 0.831 22 L N 0.674 121.903 121.223 0.011 0.000 2.464 22 L HA 0.590 4.930 4.340 0.000 0.000 0.266 22 L C -1.041 175.837 176.870 0.014 0.000 0.965 22 L CA -0.413 54.434 54.840 0.013 0.000 0.833 22 L CB 2.427 44.493 42.059 0.012 0.000 1.296 22 L HN 0.235 nan 8.230 nan 0.000 0.405 23 K N 3.170 123.581 120.400 0.017 0.000 2.498 23 K HA 0.590 4.910 4.320 0.000 0.000 0.254 23 K C -2.536 174.078 176.600 0.024 0.000 0.933 23 K CA -1.671 54.626 56.287 0.018 0.000 0.806 23 K CB 2.180 34.690 32.500 0.017 0.000 1.301 23 K HN 0.275 nan 8.250 nan 0.000 0.432 24 P HA 0.121 nan 4.420 nan 0.000 0.270 24 P C -2.395 174.931 177.300 0.045 0.000 1.223 24 P CA -0.814 62.306 63.100 0.032 0.000 0.785 24 P CB -0.202 31.516 31.700 0.029 0.000 0.923 25 P HA 0.100 nan 4.420 nan 0.000 0.274 25 P C -0.531 176.830 177.300 0.102 0.000 1.231 25 P CA -0.314 62.840 63.100 0.089 0.000 0.790 25 P CB 0.756 32.512 31.700 0.094 0.000 0.951 26 S N 1.905 117.681 115.700 0.127 0.000 2.693 26 S HA 0.503 4.973 4.470 0.000 0.000 0.276 26 S C 0.657 175.358 174.600 0.168 0.000 1.192 26 S CA -0.844 57.405 58.200 0.081 0.000 0.994 26 S CB 0.396 63.578 63.200 -0.029 0.000 1.012 26 S HN 0.290 nan 8.310 nan 0.000 0.550 27 M N 1.215 120.869 119.600 0.089 0.000 2.228 27 M HA 0.376 4.856 4.480 0.000 0.000 0.326 27 M C -1.157 175.220 176.300 0.128 0.000 1.122 27 M CA 0.117 55.510 55.300 0.155 0.000 1.161 27 M CB -0.308 32.331 32.600 0.065 0.000 1.437 27 M HN 0.789 nan 8.290 nan 0.000 0.465 28 Y N -0.102 120.249 120.300 0.085 0.000 2.477 28 Y HA 0.373 4.923 4.550 0.000 0.000 0.347 28 Y C -0.093 175.877 175.900 0.117 0.000 0.981 28 Y CA -0.834 57.323 58.100 0.095 0.000 1.033 28 Y CB 1.697 40.224 38.460 0.112 0.000 1.245 28 Y HN 0.486 nan 8.280 nan 0.000 0.455 29 K N 2.002 122.531 120.400 0.214 0.000 2.205 29 K HA 0.567 4.887 4.320 0.000 0.000 0.279 29 K C -1.113 175.634 176.600 0.245 0.000 1.027 29 K CA -0.652 55.735 56.287 0.166 0.000 0.932 29 K CB 1.342 33.889 32.500 0.078 0.000 1.032 29 K HN 0.294 nan 8.250 nan 0.000 0.466 30 V N 5.111 125.191 119.914 0.277 0.000 2.398 30 V HA 0.393 4.513 4.120 0.000 0.000 0.286 30 V C -0.146 176.033 176.094 0.141 0.000 1.026 30 V CA -0.702 61.767 62.300 0.282 0.000 0.868 30 V CB 1.100 33.205 31.823 0.471 0.000 0.982 30 V HN 0.598 nan 8.190 nan 0.000 0.443 31 I N 5.097 125.730 120.570 0.105 0.000 2.569 31 I HA 0.446 4.616 4.170 0.000 0.000 0.296 31 I C -1.005 175.133 176.117 0.035 0.000 1.028 31 I CA -0.826 60.500 61.300 0.043 0.000 1.082 31 I CB 2.074 40.105 38.000 0.051 0.000 1.264 31 I HN 0.311 nan 8.210 nan 0.000 0.429 32 L N 6.310 127.532 121.223 -0.003 0.000 2.296 32 L HA 0.534 4.874 4.340 0.000 0.000 0.286 32 L C -0.362 176.526 176.870 0.030 0.000 1.023 32 L CA -0.458 54.395 54.840 0.023 0.000 0.812 32 L CB 1.663 43.720 42.059 -0.004 0.000 1.223 32 L HN 0.225 nan 8.230 nan 0.000 0.421 33 V N 3.920 123.864 119.914 0.049 0.000 2.532 33 V HA 0.401 4.521 4.120 0.000 0.000 0.295 33 V C 0.235 176.358 176.094 0.049 0.000 1.041 33 V CA -0.970 61.356 62.300 0.043 0.000 0.926 33 V CB 1.848 33.700 31.823 0.047 0.000 0.992 33 V HN 0.818 nan 8.190 nan 0.000 0.457 34 N N 2.645 121.365 118.700 0.034 0.000 2.482 34 N HA 0.376 5.116 4.740 0.000 0.000 0.260 34 N C -0.816 174.721 175.510 0.044 0.000 1.236 34 N CA -0.015 53.055 53.050 0.033 0.000 0.938 34 N CB 0.830 39.315 38.487 -0.003 0.000 1.128 34 N HN 0.980 nan 8.380 nan 0.000 0.448 35 D N -1.171 119.263 120.400 0.057 0.000 2.615 35 D HA 0.287 4.927 4.640 0.000 0.000 0.267 35 D C -0.909 175.427 176.300 0.059 0.000 1.236 35 D CA -0.612 53.434 54.000 0.077 0.000 0.839 35 D CB 0.590 41.462 40.800 0.119 0.000 1.380 35 D HN 0.248 nan 8.370 nan 0.000 0.433 36 D N -0.833 119.592 120.400 0.042 0.000 2.339 36 D HA 0.069 4.709 4.640 0.000 0.000 0.217 36 D C 0.306 176.477 176.300 -0.213 0.000 1.050 36 D CA 0.510 54.448 54.000 -0.104 0.000 0.856 36 D CB 0.185 40.851 40.800 -0.223 0.000 0.922 36 D HN 0.394 nan 8.370 nan 0.000 0.518 37 Y N 0.487 120.790 120.300 0.004 0.000 2.558 37 Y HA 0.092 4.642 4.550 0.000 0.000 0.273 37 Y C 1.142 177.019 175.900 -0.038 0.000 1.100 37 Y CA 0.228 58.325 58.100 -0.005 0.000 1.276 37 Y CB 0.090 38.555 38.460 0.009 0.000 1.196 37 Y HN -0.276 nan 8.280 nan 0.000 0.527 38 T N 4.641 119.255 114.554 0.099 0.000 2.829 38 T HA 0.081 4.431 4.350 0.000 0.000 0.293 38 T C -2.354 172.287 174.700 -0.098 0.000 0.970 38 T CA -0.908 61.148 62.100 -0.073 0.000 1.168 38 T CB 0.377 69.256 68.868 0.019 0.000 0.911 38 T HN -0.072 nan 8.240 nan 0.000 0.535 39 P HA 0.100 nan 4.420 nan 0.000 0.269 39 P C 1.137 178.431 177.300 -0.011 0.000 1.215 39 P CA -0.407 62.642 63.100 -0.084 0.000 0.780 39 P CB 0.477 32.130 31.700 -0.079 0.000 0.898 40 M N 1.662 121.254 119.600 -0.013 0.000 2.108 40 M HA -0.247 4.233 4.480 0.000 0.000 0.261 40 M C 1.789 178.110 176.300 0.034 0.000 1.066 40 M CA 1.955 57.249 55.300 -0.009 0.000 1.107 40 M CB -0.309 32.263 32.600 -0.048 0.000 1.356 40 M HN 0.436 nan 8.290 nan 0.000 0.406 41 E N -0.609 119.622 120.200 0.052 0.000 2.118 41 E HA -0.250 4.100 4.350 0.000 0.000 0.195 41 E C 1.737 178.418 176.600 0.134 0.000 0.992 41 E CA 1.577 58.026 56.400 0.082 0.000 0.804 41 E CB -0.226 29.530 29.700 0.093 0.000 0.741 41 E HN 0.609 nan 8.360 nan 0.000 0.458 42 F N 0.268 120.221 119.950 0.004 0.000 2.186 42 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 42 F C 1.991 177.859 175.800 0.113 0.000 1.090 42 F CA 0.888 58.922 58.000 0.056 0.000 1.307 42 F CB -0.118 38.831 39.000 -0.085 0.000 1.019 42 F HN -0.136 nan 8.300 nan 0.000 0.489 43 V N 0.688 120.675 119.914 0.121 0.000 2.332 43 V HA -0.326 3.794 4.120 0.000 0.000 0.248 43 V C 2.399 178.507 176.094 0.024 0.000 1.055 43 V CA 2.176 64.516 62.300 0.068 0.000 1.038 43 V CB -0.686 31.181 31.823 0.073 0.000 0.651 43 V HN 0.337 nan 8.190 nan 0.000 0.450 44 I N 0.396 120.980 120.570 0.024 0.000 2.286 44 I HA -0.232 3.938 4.170 0.000 0.000 0.248 44 I C 2.385 178.518 176.117 0.027 0.000 1.115 44 I CA 1.892 63.209 61.300 0.028 0.000 1.392 44 I CB -0.411 37.604 38.000 0.025 0.000 1.065 44 I HN 0.385 nan 8.210 nan 0.000 0.418 45 D N 0.756 121.147 120.400 -0.016 0.000 2.092 45 D HA -0.165 4.476 4.640 0.000 0.000 0.193 45 D C 2.195 178.469 176.300 -0.044 0.000 0.994 45 D CA 1.444 55.423 54.000 -0.036 0.000 0.828 45 D CB -0.072 40.703 40.800 -0.041 0.000 0.963 45 D HN 0.076 nan 8.370 nan 0.000 0.450 46 V N 0.394 120.265 119.914 -0.073 0.000 2.332 46 V HA -0.226 3.894 4.120 0.000 0.000 0.248 46 V C 2.719 179.017 176.094 0.340 0.000 1.055 46 V CA 1.430 63.824 62.300 0.158 0.000 1.038 46 V CB -0.496 31.398 31.823 0.119 0.000 0.651 46 V HN 0.297 nan 8.190 nan 0.000 0.450 47 L N -0.719 120.677 121.223 0.287 0.000 2.131 47 L HA -0.207 4.133 4.340 0.000 0.000 0.210 47 L C 2.655 179.775 176.870 0.416 0.000 1.092 47 L CA 1.518 56.626 54.840 0.448 0.000 0.759 47 L CB -0.489 41.718 42.059 0.247 0.000 0.903 47 L HN 0.386 nan 8.230 nan 0.000 0.435 48 Q N -0.356 119.562 119.800 0.197 0.000 2.096 48 Q HA -0.201 4.139 4.340 0.000 0.000 0.197 48 Q C 2.158 178.132 176.000 -0.043 0.000 0.964 48 Q CA 1.114 56.977 55.803 0.100 0.000 0.838 48 Q CB 0.039 28.802 28.738 0.042 0.000 0.906 48 Q HN 0.401 nan 8.270 nan 0.000 0.444 49 K N 0.014 120.313 120.400 -0.168 0.000 2.116 49 K HA -0.058 4.262 4.320 0.000 0.000 0.203 49 K C 1.067 177.220 176.600 -0.745 0.000 1.052 49 K CA 0.948 56.932 56.287 -0.505 0.000 0.952 49 K CB 0.202 32.257 32.500 -0.742 0.000 0.729 49 K HN 0.038 nan 8.250 nan 0.000 0.446 50 F N -1.280 118.515 119.950 -0.259 0.000 2.678 50 F HA 0.238 4.765 4.527 0.000 0.000 0.305 50 F C 0.471 175.757 175.800 -0.857 0.000 1.090 50 F CA -0.180 57.486 58.000 -0.556 0.000 1.272 50 F CB 0.698 39.288 39.000 -0.683 0.000 1.060 50 F HN -0.075 nan 8.300 nan 0.000 0.576 51 F N -1.624 118.365 119.950 0.066 0.000 2.856 51 F HA 0.208 4.735 4.527 0.000 0.000 0.338 51 F C 1.202 176.866 175.800 -0.226 0.000 1.100 51 F CA -0.304 57.693 58.000 -0.007 0.000 1.150 51 F CB 0.001 39.084 39.000 0.139 0.000 1.101 51 F HN -0.238 nan 8.300 nan 0.000 0.548 52 S N -0.091 115.587 115.700 -0.037 0.000 3.561 52 S HA -0.250 4.220 4.470 0.000 0.000 0.318 52 S C -0.178 174.370 174.600 -0.087 0.000 1.181 52 S CA 0.286 58.434 58.200 -0.086 0.000 0.916 52 S CB -2.219 60.915 63.200 -0.110 0.000 0.966 52 S HN 0.352 nan 8.310 nan 0.000 0.550 53 Y N 2.740 123.105 120.300 0.108 0.000 2.314 53 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 53 Y C 1.061 176.986 175.900 0.042 0.000 1.266 53 Y CA -0.597 57.548 58.100 0.076 0.000 1.391 53 Y CB 0.486 38.995 38.460 0.082 0.000 1.306 53 Y HN 0.346 nan 8.280 nan 0.000 0.558 54 D N -0.714 119.816 120.400 0.216 0.000 2.411 54 D HA 0.051 4.691 4.640 0.000 0.000 0.251 54 D C 0.968 177.332 176.300 0.106 0.000 1.201 54 D CA -0.430 53.640 54.000 0.117 0.000 0.996 54 D CB 0.515 41.365 40.800 0.083 0.000 1.101 54 D HN 0.286 nan 8.370 nan 0.000 0.504 55 V N 0.682 120.635 119.914 0.064 0.000 2.392 55 V HA -0.264 3.856 4.120 0.000 0.000 0.249 55 V C 2.309 178.423 176.094 0.033 0.000 1.059 55 V CA 2.265 64.593 62.300 0.046 0.000 1.051 55 V CB -0.975 30.867 31.823 0.031 0.000 0.658 55 V HN 0.647 nan 8.190 nan 0.000 0.455 56 E N 0.130 120.349 120.200 0.033 0.000 2.072 56 E HA -0.184 4.166 4.350 0.000 0.000 0.190 56 E C 2.230 178.830 176.600 0.000 0.000 0.982 56 E CA 0.712 57.122 56.400 0.017 0.000 0.803 56 E CB -0.494 29.218 29.700 0.019 0.000 0.755 56 E HN 0.370 nan 8.360 nan 0.000 0.453 57 R N 0.908 121.417 120.500 0.014 0.000 2.115 57 R HA 0.142 4.482 4.340 0.000 0.000 0.226 57 R C 2.261 178.459 176.300 -0.170 0.000 1.100 57 R CA 1.215 57.282 56.100 -0.054 0.000 0.980 57 R CB -0.802 29.521 30.300 0.038 0.000 0.875 57 R HN 0.296 nan 8.270 nan 0.000 0.445 58 A N -0.046 122.733 122.820 -0.068 0.000 1.877 58 A HA -0.141 4.179 4.320 0.000 0.000 0.216 58 A C 2.193 179.730 177.584 -0.078 0.000 1.186 58 A CA 2.120 54.110 52.037 -0.079 0.000 0.620 58 A CB -0.830 18.201 19.000 0.052 0.000 0.822 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 T N 0.251 114.782 114.554 -0.039 0.000 2.746 59 T HA -0.194 4.156 4.350 0.000 0.000 0.267 59 T C 2.045 176.721 174.700 -0.039 0.000 1.039 59 T CA 1.797 63.879 62.100 -0.030 0.000 1.142 59 T CB -0.304 68.556 68.868 -0.013 0.000 0.866 59 T HN 0.645 nan 8.240 nan 0.000 0.444 60 Q N 0.384 120.153 119.800 -0.052 0.000 2.079 60 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 60 Q C 2.414 178.375 176.000 -0.066 0.000 0.974 60 Q CA 1.003 56.780 55.803 -0.044 0.000 0.840 60 Q CB -0.368 28.340 28.738 -0.050 0.000 0.898 60 Q HN 0.449 nan 8.270 nan 0.000 0.430 61 L N 0.325 121.459 121.223 -0.148 0.000 2.141 61 L HA -0.156 4.184 4.340 0.000 0.000 0.209 61 L C 2.563 179.380 176.870 -0.088 0.000 1.094 61 L CA 0.602 55.341 54.840 -0.169 0.000 0.763 61 L CB -0.367 41.488 42.059 -0.341 0.000 0.908 61 L HN 0.416 nan 8.230 nan 0.000 0.437 62 M N 0.029 119.587 119.600 -0.069 0.000 2.117 62 M HA -0.200 4.280 4.480 0.000 0.000 0.262 62 M C 2.204 178.500 176.300 -0.006 0.000 1.065 62 M CA 1.930 57.211 55.300 -0.031 0.000 1.114 62 M CB -0.486 32.096 32.600 -0.030 0.000 1.361 62 M HN 0.225 nan 8.290 nan 0.000 0.408 63 L N 0.236 121.463 121.223 0.007 0.000 2.093 63 L HA -0.149 4.191 4.340 0.000 0.000 0.208 63 L C 2.711 179.673 176.870 0.152 0.000 1.085 63 L CA 1.105 55.987 54.840 0.070 0.000 0.755 63 L CB -0.934 41.206 42.059 0.134 0.000 0.904 63 L HN 0.366 nan 8.230 nan 0.000 0.435 64 A N -0.360 122.519 122.820 0.099 0.000 1.902 64 A HA -0.145 4.175 4.320 0.000 0.000 0.217 64 A C 2.316 179.942 177.584 0.070 0.000 1.181 64 A CA 1.652 53.748 52.037 0.098 0.000 0.623 64 A CB -0.749 18.266 19.000 0.026 0.000 0.818 64 A HN 0.194 nan 8.150 nan 0.000 0.443 65 V N -0.381 119.553 119.914 0.033 0.000 2.295 65 V HA -0.308 3.812 4.120 0.000 0.000 0.246 65 V C 2.488 178.594 176.094 0.020 0.000 1.049 65 V CA 2.573 64.887 62.300 0.022 0.000 1.024 65 V CB -1.050 30.783 31.823 0.018 0.000 0.648 65 V HN 0.866 nan 8.190 nan 0.000 0.447 66 H N -0.995 118.012 119.070 -0.105 0.000 2.319 66 H HA -0.208 4.348 4.556 0.000 0.000 0.299 66 H C 2.073 177.246 175.328 -0.258 0.000 1.092 66 H CA 2.353 58.270 56.048 -0.218 0.000 1.302 66 H CB -0.206 29.344 29.762 -0.353 0.000 1.373 66 H HN 0.468 nan 8.280 nan 0.000 0.497 67 Y N 0.254 120.527 120.300 -0.045 0.000 2.231 67 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 67 Y C 2.543 178.395 175.900 -0.081 0.000 1.120 67 Y CA 1.237 59.280 58.100 -0.095 0.000 1.141 67 Y CB -0.113 38.347 38.460 -0.001 0.000 1.022 67 Y HN 0.345 nan 8.280 nan 0.000 0.523 68 Q N -1.307 118.558 119.800 0.109 0.000 2.398 68 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 68 Q C 1.658 177.665 176.000 0.013 0.000 0.932 68 Q CA 0.715 56.549 55.803 0.053 0.000 0.916 68 Q CB 0.330 29.095 28.738 0.045 0.000 1.024 68 Q HN 0.619 nan 8.270 nan 0.000 0.504 69 G N 1.821 110.614 108.800 -0.011 0.000 2.217 69 G HA2 -0.302 3.659 3.960 0.000 0.000 0.246 69 G HA3 -0.302 3.659 3.960 0.000 0.000 0.246 69 G C 0.107 175.007 174.900 0.000 0.000 0.990 69 G CA 0.525 45.614 45.100 -0.018 0.000 0.627 69 G HN 0.368 nan 8.290 nan 0.000 0.522 70 K N -1.680 118.724 120.400 0.007 0.000 2.772 70 K HA 0.743 5.063 4.320 0.000 0.000 0.292 70 K C -1.156 175.445 176.600 0.002 0.000 1.049 70 K CA -0.417 55.875 56.287 0.009 0.000 0.846 70 K CB 0.816 33.325 32.500 0.014 0.000 1.514 70 K HN 1.751 nan 8.250 nan 0.000 0.373 71 A N 1.252 124.066 122.820 -0.009 0.000 2.594 71 A HA 0.555 4.875 4.320 0.000 0.000 0.296 71 A C -1.257 176.304 177.584 -0.039 0.000 1.061 71 A CA -0.951 51.071 52.037 -0.025 0.000 0.689 71 A CB 0.979 19.953 19.000 -0.043 0.000 1.280 71 A HN 0.622 nan 8.150 nan 0.000 0.406 72 I N 1.634 122.185 120.570 -0.032 0.000 2.471 72 I HA 0.080 4.250 4.170 0.000 0.000 0.286 72 I C 0.727 176.811 176.117 -0.056 0.000 1.079 72 I CA -0.261 61.024 61.300 -0.024 0.000 1.398 72 I CB 0.993 38.989 38.000 -0.006 0.000 1.403 72 I HN 0.741 nan 8.210 nan 0.000 0.530 73 C N 4.495 123.734 119.300 -0.101 0.000 2.674 73 C HA 0.429 4.890 4.460 0.000 0.000 0.276 73 C C 1.093 176.113 174.990 0.050 0.000 1.300 73 C CA 0.092 58.988 59.018 -0.203 0.000 1.732 73 C CB -0.805 26.346 27.740 -0.983 0.000 2.076 73 C HN 0.981 nan 8.230 nan 0.000 0.548 74 G N -0.721 108.135 108.800 0.095 0.000 2.356 74 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 74 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 74 G C -2.047 172.739 174.900 -0.190 0.000 1.423 74 G CA -0.205 44.878 45.100 -0.028 0.000 0.806 74 G HN -0.073 nan 8.290 nan 0.000 0.527 75 V N 0.389 119.920 119.914 -0.638 0.000 2.531 75 V HA 0.840 4.960 4.120 0.000 0.000 0.301 75 V C -0.934 174.726 176.094 -0.723 0.000 1.034 75 V CA -0.474 61.589 62.300 -0.396 0.000 0.865 75 V CB 0.979 32.684 31.823 -0.197 0.000 0.995 75 V HN 0.655 nan 8.190 nan 0.000 0.424 76 F N 0.489 120.514 119.950 0.125 0.000 2.692 76 F HA 0.640 5.167 4.527 0.000 0.000 0.320 76 F C 0.721 176.594 175.800 0.122 0.000 1.123 76 F CA -0.892 57.172 58.000 0.106 0.000 0.961 76 F CB 1.623 40.683 39.000 0.099 0.000 1.383 76 F HN 0.530 nan 8.300 nan 0.000 0.483 77 T N -0.969 113.770 114.554 0.308 0.000 2.802 77 T HA 0.388 4.739 4.350 0.000 0.000 0.305 77 T C 1.100 175.922 174.700 0.202 0.000 1.053 77 T CA -0.076 62.152 62.100 0.212 0.000 1.058 77 T CB 1.149 70.099 68.868 0.137 0.000 0.988 77 T HN 0.799 nan 8.240 nan 0.000 0.539 78 A N 0.573 123.497 122.820 0.174 0.000 1.892 78 A HA -0.151 4.169 4.320 0.000 0.000 0.218 78 A C 2.337 179.850 177.584 -0.119 0.000 1.188 78 A CA 2.098 54.098 52.037 -0.062 0.000 0.631 78 A CB -1.203 17.763 19.000 -0.057 0.000 0.822 78 A HN 1.057 nan 8.150 nan 0.000 0.447 79 E N -0.429 119.751 120.200 -0.034 0.000 2.051 79 E HA -0.141 4.209 4.350 0.000 0.000 0.192 79 E C 1.896 178.467 176.600 -0.049 0.000 0.991 79 E CA 1.558 57.932 56.400 -0.044 0.000 0.799 79 E CB -0.131 29.560 29.700 -0.014 0.000 0.748 79 E HN 0.319 nan 8.360 nan 0.000 0.449 80 V N 1.142 121.048 119.914 -0.013 0.000 2.358 80 V HA -0.217 3.903 4.120 0.000 0.000 0.246 80 V C 2.437 178.448 176.094 -0.138 0.000 1.047 80 V CA 1.615 63.873 62.300 -0.068 0.000 1.035 80 V CB -0.628 31.184 31.823 -0.017 0.000 0.658 80 V HN 0.444 nan 8.190 nan 0.000 0.452 81 A N -0.207 122.601 122.820 -0.020 0.000 1.883 81 A HA -0.311 4.009 4.320 0.000 0.000 0.217 81 A C 2.295 179.838 177.584 -0.069 0.000 1.186 81 A CA 2.177 54.222 52.037 0.014 0.000 0.624 81 A CB -0.587 18.511 19.000 0.164 0.000 0.822 81 A HN 0.631 nan 8.150 nan 0.000 0.444 82 E N -0.839 119.292 120.200 -0.115 0.000 2.118 82 E HA -0.177 4.173 4.350 0.000 0.000 0.195 82 E C 1.897 178.437 176.600 -0.100 0.000 0.992 82 E CA 1.696 58.026 56.400 -0.117 0.000 0.804 82 E CB -0.155 29.463 29.700 -0.135 0.000 0.741 82 E HN 0.582 nan 8.360 nan 0.000 0.458 83 T N 0.840 115.326 114.554 -0.113 0.000 2.770 83 T HA -0.078 4.272 4.350 0.000 0.000 0.263 83 T C 1.739 176.349 174.700 -0.150 0.000 1.039 83 T CA 1.123 63.154 62.100 -0.116 0.000 1.142 83 T CB -0.073 68.728 68.868 -0.112 0.000 0.868 83 T HN 0.151 nan 8.240 nan 0.000 0.435 84 K N 0.672 120.948 120.400 -0.206 0.000 2.057 84 K HA -0.051 4.269 4.320 0.000 0.000 0.207 84 K C 2.340 178.826 176.600 -0.189 0.000 1.049 84 K CA 0.953 57.080 56.287 -0.265 0.000 0.931 84 K CB -0.507 31.759 32.500 -0.390 0.000 0.714 84 K HN 0.153 nan 8.250 nan 0.000 0.440 85 V N 1.446 121.306 119.914 -0.090 0.000 2.295 85 V HA -0.277 3.844 4.120 0.000 0.000 0.246 85 V C 2.400 178.444 176.094 -0.082 0.000 1.049 85 V CA 2.088 64.366 62.300 -0.037 0.000 1.024 85 V CB -0.693 31.132 31.823 0.004 0.000 0.648 85 V HN 0.367 nan 8.190 nan 0.000 0.447 86 A N -0.722 122.044 122.820 -0.090 0.000 1.902 86 A HA -0.253 4.067 4.320 0.000 0.000 0.217 86 A C 2.229 179.742 177.584 -0.118 0.000 1.181 86 A CA 2.318 54.306 52.037 -0.081 0.000 0.623 86 A CB -0.480 18.481 19.000 -0.065 0.000 0.818 86 A HN 0.512 nan 8.150 nan 0.000 0.443 87 M N -0.959 118.528 119.600 -0.188 0.000 2.099 87 M HA -0.122 4.358 4.480 0.000 0.000 0.262 87 M C 2.125 178.097 176.300 -0.546 0.000 1.067 87 M CA 1.410 56.549 55.300 -0.268 0.000 1.124 87 M CB -0.437 32.028 32.600 -0.224 0.000 1.353 87 M HN 0.240 nan 8.290 nan 0.000 0.410 88 V N 0.984 120.485 119.914 -0.689 0.000 2.295 88 V HA -0.272 3.848 4.120 0.000 0.000 0.246 88 V C 2.011 178.007 176.094 -0.163 0.000 1.049 88 V CA 1.779 63.686 62.300 -0.655 0.000 1.024 88 V CB -0.875 30.765 31.823 -0.303 0.000 0.648 88 V HN 0.476 nan 8.190 nan 0.000 0.447 89 N N 0.184 118.835 118.700 -0.082 0.000 2.223 89 N HA -0.182 4.558 4.740 0.000 0.000 0.185 89 N C 1.847 177.378 175.510 0.034 0.000 1.016 89 N CA 1.447 54.504 53.050 0.011 0.000 0.863 89 N CB -0.306 38.183 38.487 0.003 0.000 0.983 89 N HN 0.561 nan 8.380 nan 0.000 0.429 90 K N -0.217 120.191 120.400 0.014 0.000 2.103 90 K HA -0.142 4.178 4.320 0.000 0.000 0.204 90 K C 2.007 178.691 176.600 0.140 0.000 1.052 90 K CA 0.692 57.011 56.287 0.053 0.000 0.945 90 K CB -0.187 32.337 32.500 0.040 0.000 0.722 90 K HN 0.095 nan 8.250 nan 0.000 0.443 91 Y N 1.080 121.394 120.300 0.024 0.000 2.200 91 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 91 Y C 2.036 178.115 175.900 0.299 0.000 1.137 91 Y CA 1.398 59.604 58.100 0.176 0.000 1.163 91 Y CB -0.386 38.211 38.460 0.228 0.000 0.988 91 Y HN 0.181 nan 8.280 nan 0.000 0.518 92 A N 0.500 123.530 122.820 0.350 0.000 1.877 92 A HA -0.216 4.104 4.320 0.000 0.000 0.216 92 A C 2.366 179.940 177.584 -0.017 0.000 1.186 92 A CA 1.861 54.073 52.037 0.290 0.000 0.620 92 A CB -0.848 18.334 19.000 0.304 0.000 0.822 92 A HN 0.516 nan 8.150 nan 0.000 0.443 93 R N -0.079 120.423 120.500 0.004 0.000 2.083 93 R HA -0.188 4.153 4.340 0.000 0.000 0.237 93 R C 2.021 178.253 176.300 -0.113 0.000 1.137 93 R CA 1.970 58.037 56.100 -0.055 0.000 0.951 93 R CB -0.313 29.977 30.300 -0.018 0.000 0.851 93 R HN 0.692 nan 8.270 nan 0.000 0.434 94 E N -0.382 119.765 120.200 -0.088 0.000 2.204 94 E HA -0.118 4.232 4.350 0.000 0.000 0.194 94 E C 0.853 177.323 176.600 -0.216 0.000 0.989 94 E CA 0.712 57.046 56.400 -0.111 0.000 0.824 94 E CB 0.029 29.704 29.700 -0.042 0.000 0.756 94 E HN 0.413 nan 8.360 nan 0.000 0.477 95 N N 0.957 119.446 118.700 -0.351 0.000 2.235 95 N HA -0.003 4.737 4.740 0.000 0.000 0.209 95 N C -0.800 174.190 175.510 -0.868 0.000 1.122 95 N CA 0.207 52.926 53.050 -0.551 0.000 0.845 95 N CB 0.603 38.730 38.487 -0.600 0.000 1.004 95 N HN 0.153 nan 8.380 nan 0.000 0.499 96 E N 0.669 120.531 120.200 -0.564 0.000 2.320 96 E HA -0.197 4.153 4.350 0.000 0.000 0.234 96 E C -0.796 175.477 176.600 -0.546 0.000 1.183 96 E CA 0.722 56.838 56.400 -0.473 0.000 0.713 96 E CB -1.495 27.988 29.700 -0.362 0.000 1.226 96 E HN 0.449 nan 8.360 nan 0.000 0.382 97 H N -0.630 118.263 119.070 -0.296 0.000 2.622 97 H HA 0.221 4.777 4.556 0.000 0.000 0.363 97 H C -1.740 173.520 175.328 -0.114 0.000 1.151 97 H CA -2.389 53.504 56.048 -0.258 0.000 1.184 97 H CB 1.476 30.945 29.762 -0.489 0.000 1.643 97 H HN -0.064 nan 8.280 nan 0.000 0.531 98 P HA -0.001 nan 4.420 nan 0.000 0.255 98 P C 0.315 177.679 177.300 0.107 0.000 1.357 98 P CA -0.357 62.779 63.100 0.060 0.000 0.839 98 P CB 0.089 31.808 31.700 0.033 0.000 1.356 99 L N 1.376 122.699 121.223 0.166 0.000 2.660 99 L HA 0.001 4.341 4.340 0.000 0.000 0.272 99 L C -0.197 176.767 176.870 0.155 0.000 1.194 99 L CA 0.222 55.182 54.840 0.200 0.000 0.945 99 L CB -0.769 41.502 42.059 0.352 0.000 1.212 99 L HN -0.083 nan 8.230 nan 0.000 0.490 100 L N 6.984 128.277 121.223 0.116 0.000 2.282 100 L HA 0.440 4.780 4.340 0.000 0.000 0.288 100 L C -0.594 176.330 176.870 0.089 0.000 1.033 100 L CA 0.037 54.931 54.840 0.089 0.000 0.807 100 L CB 1.261 43.360 42.059 0.068 0.000 1.209 100 L HN 0.832 nan 8.230 nan 0.000 0.423 101 C N 4.559 123.909 119.300 0.084 0.000 2.355 101 C HA 0.944 5.404 4.460 0.000 0.000 0.332 101 C C 0.318 175.354 174.990 0.076 0.000 1.255 101 C CA 0.374 59.447 59.018 0.091 0.000 1.792 101 C CB 0.404 28.205 27.740 0.102 0.000 2.300 101 C HN 1.034 nan 8.230 nan 0.000 0.515 102 T N 3.518 118.124 114.554 0.085 0.000 2.838 102 T HA 0.815 5.165 4.350 0.000 0.000 0.292 102 T C -0.981 173.787 174.700 0.113 0.000 1.113 102 T CA -0.733 61.416 62.100 0.082 0.000 1.008 102 T CB 1.400 70.311 68.868 0.073 0.000 1.259 102 T HN 0.956 nan 8.240 nan 0.000 0.520 103 L N -1.910 119.389 121.223 0.128 0.000 2.350 103 L HA 0.971 5.311 4.340 0.000 0.000 0.260 103 L C -0.593 176.428 176.870 0.252 0.000 1.015 103 L CA -1.163 53.799 54.840 0.203 0.000 0.821 103 L CB 1.353 43.525 42.059 0.188 0.000 1.370 103 L HN 1.081 nan 8.230 nan 0.000 0.416 104 E N 0.452 120.838 120.200 0.311 0.000 2.335 104 E HA 0.323 4.673 4.350 0.000 0.000 0.280 104 E C -1.325 175.245 176.600 -0.050 0.000 0.918 104 E CA -0.808 55.693 56.400 0.167 0.000 0.765 104 E CB 1.963 31.710 29.700 0.078 0.000 1.218 104 E HN 0.692 nan 8.360 nan 0.000 0.425 105 K N 1.802 121.974 120.400 -0.379 0.000 2.511 105 K HA 0.115 4.435 4.320 0.000 0.000 0.280 105 K C 0.083 176.477 176.600 -0.342 0.000 1.008 105 K CA 0.377 56.204 56.287 -0.767 0.000 1.050 105 K CB 0.656 32.837 32.500 -0.532 0.000 0.889 105 K HN 0.513 nan 8.250 nan 0.000 0.484 106 A N 0.000 122.640 122.820 -0.300 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 106 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486