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 1swl_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 16 G C 0.000 174.826 174.900 -0.124 0.000 0.946 16 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 17 I N 0.934 121.257 120.570 -0.412 0.000 2.315 17 I HA -0.017 4.155 4.170 0.003 0.000 0.248 17 I C 1.504 177.593 176.117 -0.047 0.000 1.117 17 I CA 1.061 62.168 61.300 -0.321 0.000 1.404 17 I CB -0.280 37.336 38.000 -0.639 0.000 1.071 17 I HN 0.296 nan 8.210 nan 0.000 0.419 18 T N 1.753 116.203 114.554 -0.173 0.000 2.908 18 T HA 0.392 4.743 4.350 0.003 0.000 0.301 18 T C 0.269 174.893 174.700 -0.126 0.000 1.019 18 T CA 0.785 62.789 62.100 -0.161 0.000 1.152 18 T CB 0.439 69.210 68.868 -0.161 0.000 0.966 18 T HN 0.662 nan 8.240 nan 0.000 0.540 19 G N 2.332 111.027 108.800 -0.176 0.000 2.356 19 G HA2 0.319 4.281 3.960 0.003 0.000 0.288 19 G HA3 0.319 4.281 3.960 0.003 0.000 0.288 19 G C -1.020 173.673 174.900 -0.346 0.000 1.302 19 G CA -0.965 43.967 45.100 -0.279 0.000 0.887 19 G HN 0.621 nan 8.290 nan 0.000 0.521 20 T N 0.881 115.171 114.554 -0.440 0.000 2.767 20 T HA 0.591 4.943 4.350 0.003 0.000 0.284 20 T C -1.023 173.295 174.700 -0.636 0.000 0.973 20 T CA 0.206 62.026 62.100 -0.466 0.000 0.996 20 T CB 0.637 69.269 68.868 -0.392 0.000 0.927 20 T HN 0.423 nan 8.240 nan 0.000 0.456 21 W N 2.098 123.088 121.300 -0.516 0.000 2.719 21 W HA 0.670 5.336 4.660 0.010 0.000 0.352 21 W C -0.978 175.349 176.519 -0.321 0.000 1.085 21 W CA -0.855 56.349 57.345 -0.236 0.000 1.187 21 W CB 1.105 30.576 29.460 0.020 0.000 1.417 21 W HN 0.550 nan 8.180 nan 0.000 0.557 22 Y N 1.816 122.411 120.300 0.493 0.000 2.512 22 Y HA 0.303 4.856 4.550 0.004 0.000 0.348 22 Y C 0.447 176.538 175.900 0.318 0.000 0.990 22 Y CA -1.335 56.968 58.100 0.339 0.000 1.033 22 Y CB 1.365 39.919 38.460 0.157 0.000 1.259 22 Y HN 0.426 nan 8.280 nan 0.000 0.461 23 N N 0.688 119.550 118.700 0.270 0.000 2.604 23 N HA 0.093 4.835 4.740 0.003 0.000 0.297 23 N C 0.762 176.283 175.510 0.019 0.000 1.266 23 N CA -0.618 52.368 53.050 -0.107 0.000 0.961 23 N CB 0.427 38.657 38.487 -0.428 0.000 1.166 23 N HN 0.700 nan 8.380 nan 0.000 0.601 24 Q N -0.268 119.511 119.800 -0.036 0.000 2.119 24 Q HA -0.045 4.297 4.340 0.003 0.000 0.201 24 Q C 1.403 177.417 176.000 0.023 0.000 0.972 24 Q CA 1.405 57.215 55.803 0.011 0.000 0.847 24 Q CB -0.652 28.090 28.738 0.007 0.000 0.903 24 Q HN 0.670 nan 8.270 nan 0.000 0.433 25 L N 0.487 121.725 121.223 0.025 0.000 2.627 25 L HA 0.197 4.539 4.340 0.003 0.000 0.233 25 L C 1.136 178.041 176.870 0.059 0.000 1.144 25 L CA 0.527 55.390 54.840 0.038 0.000 0.892 25 L CB -0.199 41.885 42.059 0.041 0.000 1.039 25 L HN 0.527 nan 8.230 nan 0.000 0.442 26 G N -1.315 107.533 108.800 0.080 0.000 2.175 26 G HA2 -0.264 3.698 3.960 0.003 0.000 0.244 26 G HA3 -0.264 3.698 3.960 0.003 0.000 0.244 26 G C 0.394 175.383 174.900 0.149 0.000 0.982 26 G CA 0.189 45.350 45.100 0.102 0.000 0.641 26 G HN 0.303 nan 8.290 nan 0.000 0.527 27 S N 0.287 116.077 115.700 0.151 0.000 2.584 27 S HA 0.579 5.051 4.470 0.003 0.000 0.270 27 S C 0.384 175.049 174.600 0.109 0.000 1.346 27 S CA 0.763 59.028 58.200 0.108 0.000 1.018 27 S CB 1.254 64.539 63.200 0.142 0.000 0.899 27 S HN 0.487 nan 8.310 nan 0.000 0.542 28 T N 2.691 117.193 114.554 -0.086 0.000 2.841 28 T HA 0.490 4.842 4.350 0.003 0.000 0.285 28 T C -1.223 173.320 174.700 -0.262 0.000 0.991 28 T CA -0.362 61.665 62.100 -0.121 0.000 0.966 28 T CB 0.515 69.364 68.868 -0.030 0.000 0.962 28 T HN 0.446 nan 8.240 nan 0.000 0.438 29 F N 5.407 125.123 119.950 -0.390 0.000 2.499 29 F HA 0.642 5.170 4.527 0.002 0.000 0.333 29 F C -1.526 174.099 175.800 -0.292 0.000 1.138 29 F CA -1.630 56.124 58.000 -0.410 0.000 0.945 29 F CB 0.733 39.424 39.000 -0.515 0.000 1.181 29 F HN 0.328 nan 8.300 nan 0.000 0.435 30 I N 8.301 128.638 120.570 -0.389 0.000 2.328 30 I HA 0.386 4.558 4.170 0.003 0.000 0.287 30 I C -0.468 175.340 176.117 -0.515 0.000 1.012 30 I CA -0.717 60.330 61.300 -0.422 0.000 1.195 30 I CB 0.986 38.846 38.000 -0.233 0.000 1.350 30 I HN 0.473 nan 8.210 nan 0.000 0.464 31 V N 2.853 122.381 119.914 -0.644 0.000 2.864 31 V HA 0.722 4.844 4.120 0.003 0.000 0.314 31 V C 0.072 175.963 176.094 -0.338 0.000 1.073 31 V CA -0.539 61.428 62.300 -0.554 0.000 0.956 31 V CB 1.867 33.236 31.823 -0.756 0.000 1.023 31 V HN 0.680 nan 8.190 nan 0.000 0.435 32 T N 2.688 117.088 114.554 -0.258 0.000 2.786 32 T HA 0.723 5.075 4.350 0.003 0.000 0.283 32 T C -0.001 174.585 174.700 -0.190 0.000 0.992 32 T CA -0.017 61.969 62.100 -0.190 0.000 0.954 32 T CB 1.322 70.115 68.868 -0.125 0.000 0.934 32 T HN 1.253 nan 8.240 nan 0.000 0.440 33 A N 3.027 125.707 122.820 -0.233 0.000 2.279 33 A HA 0.726 5.048 4.320 0.003 0.000 0.306 33 A C 0.832 178.388 177.584 -0.047 0.000 1.300 33 A CA -0.609 51.259 52.037 -0.280 0.000 0.925 33 A CB 0.103 18.695 19.000 -0.680 0.000 1.152 33 A HN 0.921 nan 8.150 nan 0.000 0.544 34 G N 0.508 109.376 108.800 0.113 0.000 2.537 34 G HA2 0.482 4.444 3.960 0.003 0.000 0.273 34 G HA3 0.482 4.444 3.960 0.003 0.000 0.273 34 G C 1.121 176.126 174.900 0.175 0.000 1.189 34 G CA 0.090 45.261 45.100 0.117 0.000 0.881 34 G HN 1.258 nan 8.290 nan 0.000 0.535 35 A N 0.245 123.116 122.820 0.086 0.000 1.884 35 A HA -0.101 4.221 4.320 0.003 0.000 0.219 35 A C 1.331 178.930 177.584 0.024 0.000 1.197 35 A CA 2.135 54.207 52.037 0.058 0.000 0.637 35 A CB -0.263 18.753 19.000 0.026 0.000 0.827 35 A HN 0.501 nan 8.150 nan 0.000 0.450 36 D N -2.424 117.977 120.400 0.002 0.000 2.517 36 D HA 0.448 5.090 4.640 0.003 0.000 0.301 36 D C 0.655 176.902 176.300 -0.087 0.000 1.202 36 D CA 0.765 54.731 54.000 -0.057 0.000 0.910 36 D CB -0.125 40.650 40.800 -0.041 0.000 1.021 36 D HN 0.606 nan 8.370 nan 0.000 0.499 37 G N 1.388 110.072 108.800 -0.194 0.000 2.179 37 G HA2 -0.176 3.786 3.960 0.003 0.000 0.260 37 G HA3 -0.176 3.786 3.960 0.003 0.000 0.260 37 G C 0.576 175.498 174.900 0.037 0.000 0.977 37 G CA 0.094 45.000 45.100 -0.324 0.000 0.641 37 G HN 0.767 nan 8.290 nan 0.000 0.533 38 A N -0.196 122.716 122.820 0.153 0.000 2.354 38 A HA 0.774 5.095 4.320 0.003 0.000 0.269 38 A C -0.263 177.441 177.584 0.200 0.000 1.109 38 A CA -0.122 52.006 52.037 0.153 0.000 0.800 38 A CB 0.926 19.975 19.000 0.081 0.000 1.045 38 A HN 0.843 nan 8.150 nan 0.000 0.489 39 L N 2.337 123.641 121.223 0.133 0.000 2.325 39 L HA 0.661 5.003 4.340 0.003 0.000 0.281 39 L C 0.397 177.271 176.870 0.006 0.000 1.004 39 L CA 0.350 55.210 54.840 0.034 0.000 0.823 39 L CB 1.626 43.725 42.059 0.066 0.000 1.236 39 L HN 0.927 nan 8.230 nan 0.000 0.415 40 T N 0.204 114.726 114.554 -0.054 0.000 2.909 40 T HA 0.990 5.342 4.350 0.003 0.000 0.299 40 T C -0.218 174.422 174.700 -0.100 0.000 1.073 40 T CA -0.196 61.875 62.100 -0.047 0.000 0.999 40 T CB 2.300 71.150 68.868 -0.031 0.000 1.098 40 T HN 0.944 nan 8.240 nan 0.000 0.477 41 G N 0.969 109.726 108.800 -0.072 0.000 2.404 41 G HA2 0.547 4.509 3.960 0.003 0.000 0.253 41 G HA3 0.547 4.509 3.960 0.003 0.000 0.253 41 G C -0.954 173.929 174.900 -0.029 0.000 1.253 41 G CA -0.117 44.925 45.100 -0.096 0.000 0.917 41 G HN 1.593 nan 8.290 nan 0.000 0.480 42 T N -2.530 112.013 114.554 -0.018 0.000 2.909 42 T HA 0.665 5.017 4.350 0.003 0.000 0.299 42 T C -1.610 173.178 174.700 0.147 0.000 1.073 42 T CA -0.547 61.595 62.100 0.070 0.000 0.999 42 T CB 2.425 71.321 68.868 0.046 0.000 1.098 42 T HN 0.973 nan 8.240 nan 0.000 0.477 43 Y N 2.048 122.420 120.300 0.120 0.000 2.352 43 Y HA 0.560 5.113 4.550 0.004 0.000 0.339 43 Y C 0.051 176.135 175.900 0.305 0.000 0.992 43 Y CA -0.487 57.725 58.100 0.188 0.000 1.100 43 Y CB 1.114 39.663 38.460 0.149 0.000 1.192 43 Y HN 0.914 nan 8.280 nan 0.000 0.458 53 R N 0.753 121.233 120.500 -0.034 0.000 2.393 53 R HA 0.725 5.067 4.340 0.003 0.000 0.310 53 R C -1.750 174.484 176.300 -0.110 0.000 0.968 53 R CA -0.315 55.823 56.100 0.064 0.000 0.867 53 R CB 0.740 31.071 30.300 0.052 0.000 1.124 53 R HN 0.351 nan 8.270 nan 0.000 0.450 54 Y N 1.870 122.289 120.300 0.199 0.000 2.499 54 Y HA 0.330 4.882 4.550 0.004 0.000 0.347 54 Y C -0.135 175.799 175.900 0.057 0.000 0.987 54 Y CA -1.032 57.136 58.100 0.115 0.000 1.044 54 Y CB 2.079 40.578 38.460 0.064 0.000 1.245 54 Y HN 0.218 nan 8.280 nan 0.000 0.461 55 V N 4.687 124.693 119.914 0.153 0.000 2.572 55 V HA 0.164 4.286 4.120 0.003 0.000 0.291 55 V C -0.151 175.982 176.094 0.065 0.000 1.039 55 V CA -0.178 62.171 62.300 0.082 0.000 1.055 55 V CB 0.098 31.949 31.823 0.048 0.000 0.969 55 V HN 0.572 nan 8.190 nan 0.000 0.482 56 L N 3.613 124.877 121.223 0.068 0.000 2.319 56 L HA 1.015 5.357 4.340 0.003 0.000 0.267 56 L C -0.321 176.594 176.870 0.074 0.000 1.011 56 L CA -0.074 54.817 54.840 0.084 0.000 0.818 56 L CB 2.352 44.472 42.059 0.101 0.000 1.316 56 L HN 0.483 nan 8.230 nan 0.000 0.432 57 T N 0.476 115.104 114.554 0.123 0.000 2.956 57 T HA 0.856 5.208 4.350 0.003 0.000 0.312 57 T C -0.510 174.298 174.700 0.180 0.000 1.151 57 T CA 0.074 62.239 62.100 0.109 0.000 1.024 57 T CB 1.508 70.419 68.868 0.072 0.000 1.140 57 T HN 1.296 nan 8.240 nan 0.000 0.473 58 G N 2.481 111.381 108.800 0.168 0.000 2.650 58 G HA2 0.734 4.695 3.960 0.003 0.000 0.310 58 G HA3 0.734 4.695 3.960 0.003 0.000 0.310 58 G C -1.968 173.041 174.900 0.181 0.000 1.270 58 G CA -0.748 44.483 45.100 0.217 0.000 0.810 58 G HN 0.686 nan 8.290 nan 0.000 0.493 59 R N -1.242 119.383 120.500 0.209 0.000 2.799 59 R HA 0.606 4.948 4.340 0.003 0.000 0.270 59 R C -1.656 174.816 176.300 0.286 0.000 1.010 59 R CA -0.673 55.547 56.100 0.199 0.000 0.916 59 R CB 1.782 32.141 30.300 0.098 0.000 1.228 59 R HN 0.918 nan 8.270 nan 0.000 0.469 60 Y N -2.240 118.089 120.300 0.047 0.000 2.625 60 Y HA 0.429 4.982 4.550 0.006 0.000 0.338 60 Y C -0.980 174.939 175.900 0.032 0.000 1.123 60 Y CA -1.593 56.534 58.100 0.045 0.000 1.046 60 Y CB 0.980 39.454 38.460 0.023 0.000 1.299 60 Y HN 0.440 nan 8.280 nan 0.000 0.464 61 D N 1.280 121.665 120.400 -0.025 0.000 2.338 61 D HA 0.152 4.794 4.640 0.003 0.000 0.255 61 D C 0.641 176.817 176.300 -0.206 0.000 1.237 61 D CA 0.533 54.466 54.000 -0.111 0.000 0.883 61 D CB 0.985 41.801 40.800 0.028 0.000 1.087 61 D HN 0.687 nan 8.370 nan 0.000 0.485 62 S N 2.297 117.754 115.700 -0.406 0.000 2.593 62 S HA 0.254 4.726 4.470 0.003 0.000 0.217 62 S C 0.810 175.369 174.600 -0.068 0.000 0.966 62 S CA -0.140 57.864 58.200 -0.328 0.000 0.914 62 S CB 0.414 63.378 63.200 -0.393 0.000 0.776 62 S HN 0.461 nan 8.310 nan 0.000 0.523 63 A N 2.630 125.423 122.820 -0.046 0.000 3.266 63 A HA 0.592 4.914 4.320 0.003 0.000 0.310 63 A C -2.572 175.026 177.584 0.024 0.000 1.066 63 A CA -1.238 50.800 52.037 0.002 0.000 0.839 63 A CB 0.447 19.440 19.000 -0.012 0.000 1.192 63 A HN 0.354 nan 8.150 nan 0.000 0.496 64 P HA 0.455 nan 4.420 nan 0.000 0.275 64 P C 0.388 177.723 177.300 0.058 0.000 1.266 64 P CA -0.096 63.045 63.100 0.069 0.000 0.793 64 P CB 0.742 32.509 31.700 0.111 0.000 1.074 65 A N 0.402 123.256 122.820 0.057 0.000 2.466 65 A HA 0.304 4.626 4.320 0.003 0.000 0.238 65 A C 1.141 178.756 177.584 0.052 0.000 1.074 65 A CA 0.421 52.487 52.037 0.047 0.000 0.774 65 A CB -0.686 18.340 19.000 0.044 0.000 1.015 65 A HN 0.646 nan 8.150 nan 0.000 0.498 66 T N -1.842 112.738 114.554 0.042 0.000 3.214 66 T HA 0.217 4.569 4.350 0.003 0.000 0.264 66 T C -0.010 174.712 174.700 0.037 0.000 1.012 66 T CA 0.438 62.562 62.100 0.042 0.000 0.901 66 T CB -0.258 68.631 68.868 0.035 0.000 1.070 66 T HN 0.680 nan 8.240 nan 0.000 0.561 67 D N -0.120 120.302 120.400 0.037 0.000 2.501 67 D HA 0.289 4.930 4.640 0.003 0.000 0.224 67 D C 1.527 177.846 176.300 0.032 0.000 1.202 67 D CA 0.012 54.030 54.000 0.031 0.000 0.829 67 D CB -0.315 40.502 40.800 0.028 0.000 1.023 67 D HN 0.447 nan 8.370 nan 0.000 0.499 68 G N -0.054 108.769 108.800 0.038 0.000 2.175 68 G HA2 -0.277 3.684 3.960 0.003 0.000 0.244 68 G HA3 -0.277 3.684 3.960 0.003 0.000 0.244 68 G C 0.419 175.343 174.900 0.040 0.000 0.982 68 G CA 0.167 45.289 45.100 0.037 0.000 0.641 68 G HN 0.409 nan 8.290 nan 0.000 0.527 69 S N 0.664 116.391 115.700 0.046 0.000 2.573 69 S HA 0.522 4.994 4.470 0.003 0.000 0.277 69 S C 1.168 175.809 174.600 0.068 0.000 1.346 69 S CA 0.213 58.443 58.200 0.051 0.000 1.034 69 S CB 1.260 64.491 63.200 0.051 0.000 0.879 69 S HN 1.240 nan 8.310 nan 0.000 0.528 70 G N 0.682 109.524 108.800 0.071 0.000 2.588 70 G HA2 0.434 4.396 3.960 0.003 0.000 0.281 70 G HA3 0.434 4.396 3.960 0.003 0.000 0.281 70 G C -0.679 174.307 174.900 0.144 0.000 1.236 70 G CA -0.551 44.608 45.100 0.098 0.000 0.969 70 G HN 0.577 nan 8.290 nan 0.000 0.504 71 T N 0.946 115.633 114.554 0.221 0.000 2.738 71 T HA 0.539 4.891 4.350 0.003 0.000 0.298 71 T C 0.614 175.446 174.700 0.220 0.000 0.962 71 T CA -0.015 62.231 62.100 0.242 0.000 0.972 71 T CB 0.844 69.916 68.868 0.339 0.000 0.928 71 T HN 0.794 nan 8.240 nan 0.000 0.474 72 A N 4.111 127.031 122.820 0.166 0.000 2.462 72 A HA 0.666 4.987 4.320 0.003 0.000 0.243 72 A C -0.245 177.448 177.584 0.183 0.000 1.076 72 A CA -0.262 51.864 52.037 0.148 0.000 0.773 72 A CB -0.235 18.826 19.000 0.101 0.000 1.010 72 A HN 0.781 nan 8.150 nan 0.000 0.493 73 L N -1.114 120.219 121.223 0.184 0.000 2.720 73 L HA 1.006 5.348 4.340 0.003 0.000 0.261 73 L C -0.161 176.829 176.870 0.199 0.000 1.046 73 L CA -0.084 54.893 54.840 0.228 0.000 0.886 73 L CB 0.979 43.208 42.059 0.284 0.000 1.493 73 L HN 1.244 nan 8.230 nan 0.000 0.407 74 G N -1.423 107.522 108.800 0.242 0.000 2.698 74 G HA2 0.689 4.650 3.960 0.003 0.000 0.293 74 G HA3 0.689 4.650 3.960 0.003 0.000 0.293 74 G C -2.477 172.626 174.900 0.338 0.000 1.437 74 G CA -0.123 45.081 45.100 0.173 0.000 0.852 74 G HN 1.438 nan 8.290 nan 0.000 0.499 75 W N -0.524 120.830 121.300 0.090 0.000 3.074 75 W HA 0.805 5.467 4.660 0.003 0.000 0.332 75 W C -1.086 175.514 176.519 0.134 0.000 1.253 75 W CA -1.260 56.127 57.345 0.072 0.000 1.180 75 W CB 1.166 30.627 29.460 0.002 0.000 1.445 75 W HN 0.591 nan 8.180 nan 0.000 0.573 76 T N 1.889 116.619 114.554 0.294 0.000 2.876 76 T HA 0.623 4.975 4.350 0.003 0.000 0.289 76 T C -1.404 173.376 174.700 0.133 0.000 1.014 76 T CA -0.614 61.568 62.100 0.136 0.000 0.986 76 T CB 1.798 70.692 68.868 0.043 0.000 1.021 76 T HN 0.428 nan 8.240 nan 0.000 0.458 77 V N 2.166 122.059 119.914 -0.035 0.000 2.531 77 V HA 0.744 4.865 4.120 0.003 0.000 0.301 77 V C -0.082 175.656 176.094 -0.594 0.000 1.034 77 V CA -1.017 61.074 62.300 -0.349 0.000 0.865 77 V CB 1.621 33.048 31.823 -0.660 0.000 0.995 77 V HN 1.095 nan 8.190 nan 0.000 0.424 78 A N 3.970 126.543 122.820 -0.412 0.000 2.260 78 A HA 0.561 4.882 4.320 0.003 0.000 0.308 78 A C -0.549 176.840 177.584 -0.325 0.000 1.254 78 A CA -0.416 51.440 52.037 -0.301 0.000 0.874 78 A CB 0.167 19.116 19.000 -0.086 0.000 1.153 78 A HN 0.942 nan 8.150 nan 0.000 0.527 79 W N 2.945 124.202 121.300 -0.072 0.000 1.564 79 W HA 0.300 4.962 4.660 0.004 0.000 0.448 79 W C 0.801 177.382 176.519 0.103 0.000 0.601 79 W CA 0.000 57.220 57.345 -0.209 0.000 2.326 79 W CB 0.196 29.464 29.460 -0.320 0.000 1.355 79 W HN 0.565 nan 8.180 nan 0.000 0.382 80 K N 2.625 123.271 120.400 0.410 0.000 2.427 80 K HA 0.262 4.584 4.320 0.003 0.000 0.252 80 K C -0.540 176.249 176.600 0.315 0.000 0.931 80 K CA -0.470 56.023 56.287 0.343 0.000 0.793 80 K CB 1.181 33.773 32.500 0.152 0.000 1.211 80 K HN 0.201 nan 8.250 nan 0.000 0.426 81 N N 1.315 120.102 118.700 0.144 0.000 3.387 81 N HA 0.218 4.960 4.740 0.003 0.000 0.322 81 N C -0.214 175.217 175.510 -0.132 0.000 1.588 81 N CA -0.685 52.319 53.050 -0.077 0.000 0.778 81 N CB -0.039 38.235 38.487 -0.355 0.000 1.883 81 N HN 0.382 nan 8.380 nan 0.000 0.628 82 N N -1.052 117.466 118.700 -0.304 0.000 2.515 82 N HA 0.081 4.822 4.740 0.003 0.000 0.191 82 N C -0.250 174.795 175.510 -0.776 0.000 1.182 82 N CA 0.546 53.281 53.050 -0.525 0.000 0.879 82 N CB -0.166 37.922 38.487 -0.665 0.000 0.984 82 N HN 0.475 nan 8.380 nan 0.000 0.453 83 Y N -0.443 119.841 120.300 -0.027 0.000 2.572 83 Y HA 0.346 4.898 4.550 0.003 0.000 0.274 83 Y C 0.666 176.579 175.900 0.022 0.000 1.135 83 Y CA -0.181 57.916 58.100 -0.005 0.000 1.230 83 Y CB 0.786 39.237 38.460 -0.015 0.000 1.293 83 Y HN -0.208 nan 8.280 nan 0.000 0.501 84 R N 0.472 121.079 120.500 0.177 0.000 2.808 84 R HA 0.445 4.787 4.340 0.003 0.000 0.272 84 R C -1.591 174.801 176.300 0.152 0.000 0.995 84 R CA -0.927 55.270 56.100 0.162 0.000 0.917 84 R CB 1.929 32.360 30.300 0.218 0.000 1.217 84 R HN -0.118 nan 8.270 nan 0.000 0.471 85 N N 0.334 119.058 118.700 0.039 0.000 2.558 85 N HA 0.261 5.002 4.740 0.003 0.000 0.285 85 N C -0.677 174.676 175.510 -0.261 0.000 1.112 85 N CA -0.220 52.777 53.050 -0.088 0.000 0.857 85 N CB 1.973 40.331 38.487 -0.215 0.000 1.376 85 N HN 0.745 nan 8.380 nan 0.000 0.526 86 A N 2.138 124.905 122.820 -0.088 0.000 2.251 86 A HA 0.130 4.452 4.320 0.003 0.000 0.209 86 A C 0.047 177.630 177.584 -0.003 0.000 1.187 86 A CA 0.163 52.159 52.037 -0.068 0.000 0.823 86 A CB -0.536 18.447 19.000 -0.028 0.000 0.846 86 A HN 0.792 nan 8.150 nan 0.000 0.486 87 H N 0.270 119.398 119.070 0.097 0.000 2.692 87 H HA -0.148 4.410 4.556 0.002 0.000 0.316 87 H C -0.013 175.354 175.328 0.065 0.000 1.176 87 H CA 0.780 56.869 56.048 0.068 0.000 1.142 87 H CB -2.204 27.581 29.762 0.038 0.000 1.475 87 H HN 0.771 nan 8.280 nan 0.000 0.423 88 S N -1.972 113.845 115.700 0.195 0.000 2.588 88 S HA 0.922 5.393 4.470 0.003 0.000 0.269 88 S C -0.583 174.145 174.600 0.215 0.000 1.157 88 S CA -0.528 57.775 58.200 0.171 0.000 0.824 88 S CB 3.002 66.284 63.200 0.137 0.000 1.126 88 S HN 0.841 nan 8.310 nan 0.000 0.464 89 A N 0.535 123.435 122.820 0.134 0.000 2.515 89 A HA 0.883 5.205 4.320 0.003 0.000 0.298 89 A C -0.685 176.898 177.584 -0.001 0.000 1.059 89 A CA -0.751 51.294 52.037 0.013 0.000 0.698 89 A CB 1.812 20.779 19.000 -0.055 0.000 1.289 89 A HN 0.793 nan 8.150 nan 0.000 0.404 90 T N 1.849 116.333 114.554 -0.117 0.000 2.824 90 T HA 0.689 5.040 4.350 0.003 0.000 0.282 90 T C -0.209 174.245 174.700 -0.409 0.000 0.993 90 T CA -0.097 61.825 62.100 -0.297 0.000 0.967 90 T CB 1.362 69.941 68.868 -0.481 0.000 0.960 90 T HN 1.025 nan 8.240 nan 0.000 0.441 91 T N 0.447 114.756 114.554 -0.408 0.000 2.829 91 T HA 0.630 4.981 4.350 0.003 0.000 0.280 91 T C -0.953 173.473 174.700 -0.457 0.000 0.999 91 T CA -0.860 61.052 62.100 -0.314 0.000 0.983 91 T CB 1.153 69.920 68.868 -0.168 0.000 0.968 91 T HN 0.523 nan 8.240 nan 0.000 0.446 92 W N 1.833 122.759 121.300 -0.624 0.000 2.529 92 W HA 0.577 5.236 4.660 -0.002 0.000 0.321 92 W C 0.046 176.230 176.519 -0.559 0.000 1.047 92 W CA -0.830 56.089 57.345 -0.711 0.000 1.216 92 W CB 2.184 30.736 29.460 -1.512 0.000 1.357 92 W HN 0.715 nan 8.180 nan 0.000 0.489 93 S N 2.036 117.680 115.700 -0.094 0.000 2.519 93 S HA 0.871 5.343 4.470 0.003 0.000 0.309 93 S C -0.138 174.480 174.600 0.030 0.000 1.100 93 S CA -0.066 58.113 58.200 -0.034 0.000 1.059 93 S CB 1.305 64.490 63.200 -0.024 0.000 1.008 93 S HN 0.736 nan 8.310 nan 0.000 0.478 94 G N 2.723 111.565 108.800 0.071 0.000 2.500 94 G HA2 0.578 4.540 3.960 0.003 0.000 0.299 94 G HA3 0.578 4.540 3.960 0.003 0.000 0.299 94 G C -2.163 172.819 174.900 0.137 0.000 1.242 94 G CA -0.728 44.441 45.100 0.114 0.000 0.859 94 G HN 0.852 nan 8.290 nan 0.000 0.481 95 Q N -1.228 118.663 119.800 0.151 0.000 2.340 95 Q HA 0.553 4.895 4.340 0.003 0.000 0.276 95 Q C -1.915 174.192 176.000 0.180 0.000 1.048 95 Q CA -1.045 54.857 55.803 0.165 0.000 0.832 95 Q CB 2.634 31.448 28.738 0.127 0.000 1.373 95 Q HN 0.671 nan 8.270 nan 0.000 0.409 96 Y N 2.002 122.345 120.300 0.071 0.000 2.393 96 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 96 Y C -1.228 174.729 175.900 0.095 0.000 1.029 96 Y CA -0.311 57.822 58.100 0.055 0.000 1.239 96 Y CB 0.970 39.449 38.460 0.032 0.000 1.170 96 Y HN 0.502 nan 8.280 nan 0.000 0.515 97 V N 6.985 126.631 119.914 -0.446 0.000 2.357 97 V HA 0.458 4.579 4.120 0.003 0.000 0.284 97 V C 0.543 176.254 176.094 -0.639 0.000 1.018 97 V CA -0.592 61.491 62.300 -0.363 0.000 0.841 97 V CB 1.148 32.897 31.823 -0.125 0.000 0.991 97 V HN 1.030 nan 8.190 nan 0.000 0.437 98 G N 2.936 111.440 108.800 -0.494 0.000 2.355 98 G HA2 0.631 4.593 3.960 0.003 0.000 0.276 98 G HA3 0.631 4.593 3.960 0.003 0.000 0.276 98 G C 0.142 174.991 174.900 -0.085 0.000 1.198 98 G CA 0.414 45.361 45.100 -0.255 0.000 0.876 98 G HN 1.128 nan 8.290 nan 0.000 0.478 99 G N -0.084 108.693 108.800 -0.037 0.000 2.619 99 G HA2 0.633 4.595 3.960 0.003 0.000 0.305 99 G HA3 0.633 4.595 3.960 0.003 0.000 0.305 99 G C 0.815 175.725 174.900 0.017 0.000 1.330 99 G CA 0.306 45.404 45.100 -0.004 0.000 0.789 99 G HN 1.014 nan 8.290 nan 0.000 0.487 100 A N -0.647 122.184 122.820 0.018 0.000 1.865 100 A HA 0.088 4.410 4.320 0.003 0.000 0.217 100 A C 1.215 178.814 177.584 0.024 0.000 1.191 100 A CA 2.180 54.229 52.037 0.020 0.000 0.623 100 A CB -0.559 18.452 19.000 0.018 0.000 0.826 100 A HN 0.751 nan 8.150 nan 0.000 0.444 101 E N 0.219 120.437 120.200 0.031 0.000 2.081 101 E HA 0.523 4.875 4.350 0.003 0.000 0.276 101 E C -0.403 176.234 176.600 0.061 0.000 0.950 101 E CA -0.511 55.918 56.400 0.048 0.000 0.776 101 E CB 0.931 30.668 29.700 0.061 0.000 1.094 101 E HN 0.398 nan 8.360 nan 0.000 0.402 102 A N 5.234 128.100 122.820 0.077 0.000 2.522 102 A HA 0.216 4.537 4.320 0.003 0.000 0.256 102 A C -0.063 177.691 177.584 0.284 0.000 1.086 102 A CA 0.083 52.192 52.037 0.120 0.000 0.763 102 A CB 0.194 19.321 19.000 0.211 0.000 1.024 102 A HN 0.774 nan 8.150 nan 0.000 0.502 103 R N 1.489 122.113 120.500 0.206 0.000 2.740 103 R HA 0.658 5.000 4.340 0.003 0.000 0.282 103 R C -1.191 175.239 176.300 0.217 0.000 0.969 103 R CA -0.487 55.791 56.100 0.296 0.000 0.918 103 R CB 1.823 32.219 30.300 0.161 0.000 1.175 103 R HN 0.718 nan 8.270 nan 0.000 0.464 104 I N 3.047 123.759 120.570 0.237 0.000 2.354 104 I HA 0.279 4.450 4.170 0.003 0.000 0.286 104 I C -0.663 175.636 176.117 0.304 0.000 1.007 104 I CA -0.679 60.705 61.300 0.140 0.000 1.167 104 I CB 1.415 39.340 38.000 -0.124 0.000 1.320 104 I HN 0.380 nan 8.210 nan 0.000 0.458 105 N N 5.331 124.169 118.700 0.231 0.000 2.422 105 N HA 0.424 5.166 4.740 0.003 0.000 0.266 105 N C -0.258 175.402 175.510 0.250 0.000 1.007 105 N CA -0.173 53.017 53.050 0.233 0.000 0.941 105 N CB 1.992 40.569 38.487 0.150 0.000 1.115 105 N HN 0.617 nan 8.380 nan 0.000 0.492 106 T N -0.942 113.801 114.554 0.316 0.000 2.864 106 T HA 0.519 4.871 4.350 0.003 0.000 0.289 106 T C -0.560 174.296 174.700 0.261 0.000 1.082 106 T CA -0.850 61.427 62.100 0.296 0.000 1.009 106 T CB 2.214 71.342 68.868 0.434 0.000 1.234 106 T HN 0.277 nan 8.240 nan 0.000 0.526 107 Q N 0.341 120.240 119.800 0.166 0.000 2.372 107 Q HA 0.621 4.963 4.340 0.003 0.000 0.273 107 Q C -1.560 174.430 176.000 -0.018 0.000 1.078 107 Q CA -0.879 54.957 55.803 0.055 0.000 0.806 107 Q CB 2.543 31.268 28.738 -0.021 0.000 1.332 107 Q HN 0.776 nan 8.270 nan 0.000 0.435 108 F N -0.253 119.579 119.950 -0.196 0.000 2.579 108 F HA 0.780 5.307 4.527 0.001 0.000 0.324 108 F C -1.576 174.023 175.800 -0.335 0.000 1.058 108 F CA -1.257 56.468 58.000 -0.458 0.000 0.944 108 F CB 1.100 39.554 39.000 -0.911 0.000 1.245 108 F HN 0.292 nan 8.300 nan 0.000 0.477 109 L N 3.953 125.083 121.223 -0.155 0.000 2.372 109 L HA 0.479 4.821 4.340 0.003 0.000 0.274 109 L C -1.395 175.431 176.870 -0.073 0.000 0.988 109 L CA -0.976 53.791 54.840 -0.122 0.000 0.833 109 L CB 1.840 43.823 42.059 -0.126 0.000 1.236 109 L HN 0.669 nan 8.230 nan 0.000 0.410 110 L N 3.393 124.619 121.223 0.006 0.000 2.294 110 L HA 0.599 4.940 4.340 0.003 0.000 0.283 110 L C -0.356 176.502 176.870 -0.020 0.000 1.015 110 L CA 0.275 55.110 54.840 -0.009 0.000 0.831 110 L CB 1.472 43.545 42.059 0.023 0.000 1.217 110 L HN 0.449 nan 8.230 nan 0.000 0.420 111 T N 3.305 117.848 114.554 -0.018 0.000 2.824 111 T HA 0.558 4.910 4.350 0.003 0.000 0.280 111 T C -0.202 174.499 174.700 0.002 0.000 0.995 111 T CA -0.368 61.719 62.100 -0.021 0.000 1.009 111 T CB 1.245 70.097 68.868 -0.026 0.000 0.955 111 T HN 0.643 nan 8.240 nan 0.000 0.452 112 S N 1.292 116.982 115.700 -0.016 0.000 2.509 112 S HA 0.623 5.095 4.470 0.003 0.000 0.297 112 S C 0.617 175.212 174.600 -0.007 0.000 1.118 112 S CA -0.808 57.391 58.200 -0.002 0.000 1.074 112 S CB 1.290 64.471 63.200 -0.032 0.000 1.038 112 S HN 0.913 nan 8.310 nan 0.000 0.498 113 G N 2.473 111.285 108.800 0.020 0.000 2.334 113 G HA2 0.427 4.388 3.960 0.003 0.000 0.261 113 G HA3 0.427 4.388 3.960 0.003 0.000 0.261 113 G C 0.178 175.057 174.900 -0.036 0.000 1.257 113 G CA -0.156 44.938 45.100 -0.011 0.000 0.935 113 G HN 0.669 nan 8.290 nan 0.000 0.480 114 T N -0.701 113.823 114.554 -0.051 0.000 2.907 114 T HA 0.743 5.095 4.350 0.003 0.000 0.290 114 T C 0.574 175.244 174.700 -0.049 0.000 1.066 114 T CA -0.181 61.880 62.100 -0.065 0.000 1.012 114 T CB 1.615 70.424 68.868 -0.098 0.000 1.184 114 T HN 0.750 nan 8.240 nan 0.000 0.522 115 T N -0.467 114.061 114.554 -0.044 0.000 2.788 115 T HA 0.358 4.710 4.350 0.003 0.000 0.287 115 T C 0.726 175.419 174.700 -0.012 0.000 1.007 115 T CA -0.504 61.582 62.100 -0.024 0.000 1.005 115 T CB 0.522 69.382 68.868 -0.013 0.000 1.012 115 T HN 0.562 nan 8.240 nan 0.000 0.530 116 E N 0.213 120.415 120.200 0.004 0.000 2.482 116 E HA 0.175 4.526 4.350 0.003 0.000 0.196 116 E C 2.028 178.659 176.600 0.050 0.000 1.047 116 E CA 0.655 57.066 56.400 0.019 0.000 0.869 116 E CB -0.624 29.086 29.700 0.017 0.000 0.836 116 E HN 0.779 nan 8.360 nan 0.000 0.520 117 A N 0.744 123.597 122.820 0.056 0.000 2.016 117 A HA -0.048 4.274 4.320 0.003 0.000 0.217 117 A C 1.612 179.293 177.584 0.161 0.000 1.162 117 A CA 0.699 52.801 52.037 0.107 0.000 0.662 117 A CB -0.005 19.047 19.000 0.086 0.000 0.812 117 A HN 0.047 nan 8.150 nan 0.000 0.450 118 N N -0.060 118.661 118.700 0.035 0.000 2.270 118 N HA 0.215 4.957 4.740 0.003 0.000 0.198 118 N C 1.382 176.740 175.510 -0.253 0.000 1.117 118 N CA 0.738 53.709 53.050 -0.131 0.000 0.845 118 N CB 0.105 38.495 38.487 -0.161 0.000 0.980 118 N HN 0.411 nan 8.380 nan 0.000 0.486 119 A N 1.008 123.794 122.820 -0.056 0.000 2.024 119 A HA -0.133 4.189 4.320 0.003 0.000 0.220 119 A C 1.875 179.430 177.584 -0.048 0.000 1.164 119 A CA 0.842 52.848 52.037 -0.052 0.000 0.643 119 A CB -0.912 18.099 19.000 0.019 0.000 0.806 119 A HN 0.649 nan 8.150 nan 0.000 0.451 120 W N 1.056 122.349 121.300 -0.012 0.000 2.421 120 W HA -0.073 4.587 4.660 0.001 0.000 0.270 120 W C 0.760 177.270 176.519 -0.015 0.000 1.233 120 W CA 1.219 58.556 57.345 -0.014 0.000 1.226 120 W CB -0.371 29.082 29.460 -0.013 0.000 1.121 120 W HN 0.470 nan 8.180 nan 0.000 0.579 121 K N 1.560 121.472 120.400 -0.813 0.000 2.726 121 K HA 0.227 4.549 4.320 0.003 0.000 0.209 121 K C 1.009 177.373 176.600 -0.393 0.000 1.082 121 K CA 0.530 56.384 56.287 -0.721 0.000 1.081 121 K CB -0.059 31.656 32.500 -1.308 0.000 0.830 121 K HN 0.006 nan 8.250 nan 0.000 0.470 122 S N -0.277 115.277 115.700 -0.242 0.000 2.478 122 S HA 0.021 4.493 4.470 0.003 0.000 0.222 122 S C 0.524 175.061 174.600 -0.105 0.000 1.008 122 S CA 0.123 58.228 58.200 -0.158 0.000 0.928 122 S CB -0.059 63.076 63.200 -0.108 0.000 0.781 122 S HN 0.240 nan 8.310 nan 0.000 0.518 123 T N 2.389 116.890 114.554 -0.088 0.000 2.841 123 T HA 0.593 4.944 4.350 0.003 0.000 0.285 123 T C -0.696 173.965 174.700 -0.064 0.000 0.991 123 T CA -0.591 61.471 62.100 -0.064 0.000 0.966 123 T CB 1.603 70.439 68.868 -0.053 0.000 0.962 123 T HN 0.170 nan 8.240 nan 0.000 0.438 124 L N 2.710 123.901 121.223 -0.054 0.000 2.379 124 L HA 0.774 5.116 4.340 0.003 0.000 0.269 124 L C -0.196 176.598 176.870 -0.126 0.000 1.084 124 L CA -0.958 53.848 54.840 -0.056 0.000 0.802 124 L CB 1.547 43.609 42.059 0.006 0.000 1.175 124 L HN 0.327 nan 8.230 nan 0.000 0.448 125 V N 1.719 121.504 119.914 -0.214 0.000 2.656 125 V HA 0.960 5.082 4.120 0.003 0.000 0.307 125 V C -0.119 175.605 176.094 -0.617 0.000 1.051 125 V CA 0.181 62.240 62.300 -0.401 0.000 0.893 125 V CB 1.612 33.287 31.823 -0.247 0.000 0.999 125 V HN 0.879 nan 8.190 nan 0.000 0.426 126 G N 4.338 112.408 108.800 -1.217 0.000 2.634 126 G HA2 0.668 4.630 3.960 0.003 0.000 0.309 126 G HA3 0.668 4.630 3.960 0.003 0.000 0.309 126 G C -1.521 172.930 174.900 -0.749 0.000 1.299 126 G CA -0.134 44.386 45.100 -0.967 0.000 0.798 126 G HN 1.380 nan 8.290 nan 0.000 0.490 127 H N -1.731 117.201 119.070 -0.229 0.000 2.980 127 H HA 0.854 5.412 4.556 0.002 0.000 0.367 127 H C -1.880 173.623 175.328 0.292 0.000 1.206 127 H CA -0.929 55.158 56.048 0.065 0.000 1.126 127 H CB 2.971 32.740 29.762 0.012 0.000 1.838 127 H HN 0.395 nan 8.280 nan 0.000 0.552 128 D N 0.430 121.056 120.400 0.376 0.000 2.837 128 D HA 0.356 4.998 4.640 0.003 0.000 0.220 128 D C -1.063 175.317 176.300 0.132 0.000 1.236 128 D CA -0.421 53.700 54.000 0.202 0.000 0.838 128 D CB 2.862 43.850 40.800 0.312 0.000 1.647 128 D HN 0.689 nan 8.370 nan 0.000 0.486 129 T N 1.834 116.349 114.554 -0.066 0.000 2.841 129 T HA 0.535 4.887 4.350 0.003 0.000 0.285 129 T C -0.584 174.032 174.700 -0.139 0.000 0.991 129 T CA -0.449 61.674 62.100 0.039 0.000 0.966 129 T CB 0.422 69.363 68.868 0.121 0.000 0.962 129 T HN 0.067 nan 8.240 nan 0.000 0.438 130 F N 2.240 122.359 119.950 0.283 0.000 2.443 130 F HA 0.662 5.191 4.527 0.003 0.000 0.335 130 F C 1.085 177.229 175.800 0.573 0.000 1.104 130 F CA -0.766 57.474 58.000 0.401 0.000 1.013 130 F CB 1.820 41.047 39.000 0.379 0.000 1.136 130 F HN 0.522 nan 8.300 nan 0.000 0.470 131 T N -1.639 113.359 114.554 0.740 0.000 2.901 131 T HA 0.397 4.749 4.350 0.003 0.000 0.293 131 T C 0.272 175.163 174.700 0.318 0.000 1.084 131 T CA -1.121 61.305 62.100 0.544 0.000 1.008 131 T CB 2.107 71.152 68.868 0.294 0.000 1.170 131 T HN 0.546 nan 8.240 nan 0.000 0.509 132 K N 0.215 120.553 120.400 -0.103 0.000 2.487 132 K HA 0.265 4.587 4.320 0.003 0.000 0.192 132 K C 0.318 176.960 176.600 0.070 0.000 1.027 132 K CA 0.142 56.263 56.287 -0.277 0.000 1.054 132 K CB 0.010 32.200 32.500 -0.516 0.000 0.824 132 K HN 0.370 nan 8.250 nan 0.000 0.510 133 V N 0.000 119.990 119.914 0.127 0.000 2.409 133 V HA 0.000 4.122 4.120 0.003 0.000 0.244 133 V CA 0.000 62.339 62.300 0.066 0.000 1.235 133 V CB 0.000 31.833 31.823 0.017 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556