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 1qaw_1_E DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.708 174.600 0.180 0.000 0.000 7 S CA 0.000 58.274 58.200 0.124 0.000 0.000 7 S CB 0.000 63.276 63.200 0.126 0.000 0.000 8 D N 1.832 122.328 120.400 0.160 0.000 2.364 8 D HA 0.498 5.137 4.640 -0.003 0.000 0.236 8 D C 0.082 176.476 176.300 0.156 0.000 1.221 8 D CA 0.752 54.809 54.000 0.095 0.000 0.891 8 D CB 0.235 41.082 40.800 0.079 0.000 1.190 8 D HN 0.500 nan 8.370 nan 0.000 0.449 9 F N -1.273 118.676 119.950 -0.001 0.000 2.664 9 F HA 0.594 5.119 4.527 -0.003 0.000 0.317 9 F C -0.883 174.833 175.800 -0.141 0.000 1.108 9 F CA -1.258 56.673 58.000 -0.115 0.000 0.957 9 F CB 0.792 39.744 39.000 -0.080 0.000 1.365 9 F HN 0.101 nan 8.300 nan 0.000 0.475 10 V N -0.412 119.499 119.914 -0.005 0.000 2.864 10 V HA 0.909 5.027 4.120 -0.003 0.000 0.314 10 V C -1.229 174.917 176.094 0.088 0.000 1.073 10 V CA -1.097 61.169 62.300 -0.056 0.000 0.956 10 V CB 1.387 33.114 31.823 -0.161 0.000 1.023 10 V HN 0.868 nan 8.190 nan 0.000 0.435 11 V N 4.396 124.347 119.914 0.060 0.000 2.459 11 V HA 0.609 4.728 4.120 -0.003 0.000 0.295 11 V C -0.329 175.774 176.094 0.015 0.000 1.029 11 V CA -0.300 62.046 62.300 0.076 0.000 0.874 11 V CB 1.301 33.194 31.823 0.117 0.000 0.985 11 V HN 0.819 nan 8.190 nan 0.000 0.438 12 I N 4.450 125.036 120.570 0.027 0.000 2.447 12 I HA 0.494 4.663 4.170 -0.003 0.000 0.287 12 I C -0.334 175.819 176.117 0.061 0.000 1.023 12 I CA -0.429 60.885 61.300 0.022 0.000 1.083 12 I CB 1.844 39.838 38.000 -0.009 0.000 1.245 12 I HN 0.558 nan 8.210 nan 0.000 0.434 13 K N 5.682 126.151 120.400 0.115 0.000 2.274 13 K HA 0.801 5.120 4.320 -0.003 0.000 0.262 13 K C -0.507 176.143 176.600 0.083 0.000 0.961 13 K CA -0.509 55.843 56.287 0.108 0.000 0.833 13 K CB 1.619 34.214 32.500 0.157 0.000 1.102 13 K HN 0.708 nan 8.250 nan 0.000 0.436 14 A N 3.939 126.785 122.820 0.043 0.000 2.440 14 A HA 0.226 4.544 4.320 -0.003 0.000 0.251 14 A C 0.048 177.650 177.584 0.031 0.000 1.089 14 A CA -0.346 51.708 52.037 0.028 0.000 0.779 14 A CB 0.230 19.237 19.000 0.011 0.000 1.022 14 A HN 0.719 nan 8.150 nan 0.000 0.492 15 L N 1.539 122.780 121.223 0.030 0.000 3.014 15 L HA 0.307 4.645 4.340 -0.003 0.000 0.263 15 L C 0.498 177.376 176.870 0.013 0.000 1.207 15 L CA 0.744 55.599 54.840 0.025 0.000 1.017 15 L CB -1.064 41.020 42.059 0.042 0.000 1.360 15 L HN 0.943 nan 8.230 nan 0.000 0.560 16 E N -2.671 117.534 120.200 0.008 0.000 2.389 16 E HA 0.147 4.495 4.350 -0.003 0.000 0.281 16 E C -1.642 174.958 176.600 -0.001 0.000 1.111 16 E CA -0.803 55.599 56.400 0.003 0.000 0.869 16 E CB 0.646 30.348 29.700 0.003 0.000 1.259 16 E HN -0.206 nan 8.360 nan 0.000 0.434 17 D N 0.464 120.862 120.400 -0.003 0.000 2.399 17 D HA 0.357 4.995 4.640 -0.003 0.000 0.241 17 D C 1.091 177.386 176.300 -0.009 0.000 1.133 17 D CA 1.946 55.943 54.000 -0.006 0.000 0.890 17 D CB 1.046 41.842 40.800 -0.006 0.000 1.201 17 D HN 0.885 nan 8.370 nan 0.000 0.432 18 G N 0.471 109.263 108.800 -0.013 0.000 2.136 18 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 18 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 18 G C 0.409 175.295 174.900 -0.024 0.000 0.989 18 G CA 0.042 45.130 45.100 -0.019 0.000 0.682 18 G HN 0.493 nan 8.290 nan 0.000 0.522 19 V N 0.784 120.685 119.914 -0.022 0.000 2.999 19 V HA 0.237 4.355 4.120 -0.003 0.000 0.307 19 V C 0.633 176.699 176.094 -0.047 0.000 1.084 19 V CA 0.044 62.327 62.300 -0.028 0.000 1.155 19 V CB 1.248 33.061 31.823 -0.016 0.000 0.975 19 V HN 0.444 nan 8.190 nan 0.000 0.490 20 N N 2.194 120.854 118.700 -0.067 0.000 2.354 20 N HA 0.433 5.172 4.740 -0.003 0.000 0.287 20 N C -1.261 174.177 175.510 -0.120 0.000 1.016 20 N CA -0.332 52.656 53.050 -0.103 0.000 0.871 20 N CB 2.191 40.598 38.487 -0.134 0.000 1.299 20 N HN 0.334 nan 8.380 nan 0.000 0.482 21 V N 4.512 124.351 119.914 -0.125 0.000 2.334 21 V HA 0.472 4.590 4.120 -0.003 0.000 0.281 21 V C 0.160 176.151 176.094 -0.172 0.000 1.016 21 V CA -0.522 61.706 62.300 -0.121 0.000 0.832 21 V CB 0.829 32.609 31.823 -0.071 0.000 0.999 21 V HN 0.477 nan 8.190 nan 0.000 0.439 22 I N 4.033 124.462 120.570 -0.234 0.000 2.377 22 I HA 0.612 4.781 4.170 -0.003 0.000 0.293 22 I C 0.822 176.786 176.117 -0.255 0.000 0.987 22 I CA -0.437 60.654 61.300 -0.349 0.000 1.185 22 I CB 1.864 39.479 38.000 -0.641 0.000 1.341 22 I HN 0.640 nan 8.210 nan 0.000 0.455 23 G N 6.256 114.894 108.800 -0.270 0.000 2.332 23 G HA2 0.610 4.568 3.960 -0.003 0.000 0.310 23 G HA3 0.610 4.568 3.960 -0.003 0.000 0.310 23 G C -0.986 173.870 174.900 -0.073 0.000 1.123 23 G CA -0.391 44.594 45.100 -0.192 0.000 0.873 23 G HN 0.269 nan 8.290 nan 0.000 0.460 24 L N 2.116 123.436 121.223 0.162 0.000 2.295 24 L HA 0.379 4.717 4.340 -0.003 0.000 0.285 24 L C 1.268 178.341 176.870 0.338 0.000 1.035 24 L CA -0.533 54.477 54.840 0.283 0.000 0.806 24 L CB 1.584 43.789 42.059 0.243 0.000 1.214 24 L HN 0.693 nan 8.230 nan 0.000 0.426 25 T N 1.269 116.034 114.554 0.352 0.000 2.908 25 T HA 0.144 4.493 4.350 -0.003 0.000 0.301 25 T C 0.442 175.233 174.700 0.152 0.000 1.019 25 T CA -0.497 61.761 62.100 0.263 0.000 1.152 25 T CB 0.278 69.258 68.868 0.188 0.000 0.966 25 T HN 0.579 nan 8.240 nan 0.000 0.540 26 R N 1.928 122.488 120.500 0.099 0.000 2.594 26 R HA 0.520 4.858 4.340 -0.003 0.000 0.272 26 R C 0.809 177.120 176.300 0.017 0.000 1.074 26 R CA 0.913 57.038 56.100 0.042 0.000 1.105 26 R CB -0.269 30.030 30.300 -0.001 0.000 1.008 26 R HN 1.211 nan 8.270 nan 0.000 0.472 27 G N 0.859 109.665 108.800 0.009 0.000 2.331 27 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.479 27 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.479 27 G C 0.054 174.960 174.900 0.009 0.000 1.262 27 G CA -0.155 44.946 45.100 0.002 0.000 1.029 27 G HN 0.711 nan 8.290 nan 0.000 0.487 28 A N -0.813 122.010 122.820 0.006 0.000 2.067 28 A HA 0.266 4.584 4.320 -0.003 0.000 0.219 28 A C 0.853 178.445 177.584 0.012 0.000 1.158 28 A CA 2.254 54.295 52.037 0.006 0.000 0.661 28 A CB -0.376 18.626 19.000 0.003 0.000 0.801 28 A HN 0.645 nan 8.150 nan 0.000 0.452 29 D N -0.799 119.612 120.400 0.019 0.000 2.272 29 D HA 0.482 5.120 4.640 -0.003 0.000 0.247 29 D C -0.860 175.465 176.300 0.040 0.000 0.990 29 D CA 0.107 54.121 54.000 0.023 0.000 0.931 29 D CB 1.341 42.155 40.800 0.024 0.000 1.195 29 D HN -0.062 nan 8.370 nan 0.000 0.477 30 T N 1.645 116.221 114.554 0.037 0.000 2.864 30 T HA 0.549 4.898 4.350 -0.003 0.000 0.299 30 T C 0.012 174.735 174.700 0.038 0.000 1.011 30 T CA -0.695 61.441 62.100 0.059 0.000 0.975 30 T CB 1.175 70.072 68.868 0.047 0.000 0.962 30 T HN 0.181 nan 8.240 nan 0.000 0.448 31 R N 1.101 121.653 120.500 0.087 0.000 2.764 31 R HA 0.572 4.911 4.340 -0.003 0.000 0.270 31 R C -1.204 175.245 176.300 0.249 0.000 1.014 31 R CA -1.039 55.090 56.100 0.049 0.000 0.904 31 R CB 1.276 31.606 30.300 0.050 0.000 1.236 31 R HN 0.323 nan 8.270 nan 0.000 0.466 32 F N 2.449 122.434 119.950 0.058 0.000 2.504 32 F HA 0.113 4.638 4.527 -0.002 0.000 0.369 32 F C 1.576 177.421 175.800 0.076 0.000 1.082 32 F CA -0.473 57.542 58.000 0.025 0.000 1.216 32 F CB 0.362 39.354 39.000 -0.014 0.000 1.108 32 F HN 0.686 nan 8.300 nan 0.000 0.554 33 H N -0.942 118.275 119.070 0.245 0.000 2.755 33 H HA 0.311 4.865 4.556 -0.003 0.000 0.273 33 H C -0.408 175.041 175.328 0.202 0.000 1.055 33 H CA -0.075 56.084 56.048 0.184 0.000 1.191 33 H CB 0.211 30.067 29.762 0.157 0.000 1.536 33 H HN 0.598 nan 8.280 nan 0.000 0.529 34 H N -0.320 118.581 119.070 -0.283 0.000 3.121 34 H HA 0.428 4.982 4.556 -0.003 0.000 0.337 34 H C -1.768 173.431 175.328 -0.215 0.000 1.198 34 H CA -0.628 55.305 56.048 -0.192 0.000 1.274 34 H CB 1.825 31.487 29.762 -0.167 0.000 1.954 34 H HN 0.151 nan 8.280 nan 0.000 0.531 35 S N 3.562 118.728 115.700 -0.888 0.000 2.774 35 S HA 0.336 4.805 4.470 -0.003 0.000 0.297 35 S C -1.152 173.040 174.600 -0.679 0.000 1.143 35 S CA -0.708 57.125 58.200 -0.611 0.000 1.090 35 S CB 0.802 63.787 63.200 -0.357 0.000 1.019 35 S HN 0.632 nan 8.310 nan 0.000 0.482 36 E N 3.529 123.505 120.200 -0.373 0.000 2.174 36 E HA 0.338 4.687 4.350 -0.003 0.000 0.282 36 E C -0.503 176.042 176.600 -0.092 0.000 0.992 36 E CA -0.477 55.854 56.400 -0.116 0.000 0.803 36 E CB 0.865 30.641 29.700 0.128 0.000 1.090 36 E HN 0.583 nan 8.360 nan 0.000 0.396 37 K N 5.207 125.565 120.400 -0.070 0.000 2.258 37 K HA 0.310 4.629 4.320 -0.003 0.000 0.284 37 K C -0.995 175.589 176.600 -0.028 0.000 1.051 37 K CA -0.454 55.801 56.287 -0.054 0.000 0.923 37 K CB 0.498 32.968 32.500 -0.051 0.000 1.046 37 K HN 0.577 nan 8.250 nan 0.000 0.474 38 L N 4.079 125.286 121.223 -0.025 0.000 2.333 38 L HA 0.308 4.646 4.340 -0.003 0.000 0.280 38 L C -0.327 176.537 176.870 -0.011 0.000 1.004 38 L CA -1.032 53.800 54.840 -0.013 0.000 0.820 38 L CB 1.800 43.853 42.059 -0.010 0.000 1.247 38 L HN 0.728 nan 8.230 nan 0.000 0.416 39 D N 2.552 122.948 120.400 -0.007 0.000 2.329 39 D HA 0.074 4.712 4.640 -0.003 0.000 0.246 39 D C 0.048 176.346 176.300 -0.003 0.000 1.111 39 D CA -0.295 53.701 54.000 -0.006 0.000 0.941 39 D CB 1.252 42.049 40.800 -0.006 0.000 1.169 39 D HN 0.307 nan 8.370 nan 0.000 0.441 40 K N 0.063 120.462 120.400 -0.003 0.000 2.484 40 K HA 0.125 4.444 4.320 -0.003 0.000 0.280 40 K C 0.823 177.421 176.600 -0.002 0.000 1.013 40 K CA 0.776 57.063 56.287 -0.001 0.000 1.029 40 K CB 0.023 32.522 32.500 -0.002 0.000 0.902 40 K HN 0.600 nan 8.250 nan 0.000 0.481 41 G N 2.788 111.588 108.800 0.000 0.000 2.175 41 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.244 41 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.244 41 G C -0.478 174.422 174.900 0.001 0.000 0.982 41 G CA 0.281 45.379 45.100 -0.003 0.000 0.641 41 G HN 0.698 nan 8.290 nan 0.000 0.527 42 E N -0.023 120.180 120.200 0.004 0.000 2.266 42 E HA 0.549 4.897 4.350 -0.003 0.000 0.277 42 E C -0.253 176.354 176.600 0.011 0.000 1.018 42 E CA -0.684 55.718 56.400 0.004 0.000 0.840 42 E CB 2.418 32.118 29.700 0.000 0.000 1.082 42 E HN 0.116 nan 8.360 nan 0.000 0.395 43 V N 3.442 123.362 119.914 0.010 0.000 2.459 43 V HA 0.283 4.401 4.120 -0.003 0.000 0.295 43 V C -0.691 175.406 176.094 0.006 0.000 1.029 43 V CA -0.834 61.477 62.300 0.018 0.000 0.874 43 V CB 1.405 33.242 31.823 0.022 0.000 0.985 43 V HN 0.450 nan 8.190 nan 0.000 0.438 44 L N 6.609 127.836 121.223 0.008 0.000 2.325 44 L HA 0.681 5.019 4.340 -0.003 0.000 0.281 44 L C -0.716 176.151 176.870 -0.005 0.000 1.004 44 L CA 0.047 54.884 54.840 -0.005 0.000 0.823 44 L CB 1.388 43.443 42.059 -0.007 0.000 1.236 44 L HN 0.561 nan 8.230 nan 0.000 0.415 45 I N 5.417 125.972 120.570 -0.024 0.000 2.330 45 I HA 0.725 4.894 4.170 -0.003 0.000 0.289 45 I C -0.034 176.058 176.117 -0.043 0.000 1.001 45 I CA -0.148 61.135 61.300 -0.029 0.000 1.193 45 I CB 1.505 39.443 38.000 -0.103 0.000 1.345 45 I HN 0.713 nan 8.210 nan 0.000 0.461 46 A N 5.855 128.668 122.820 -0.011 0.000 2.393 46 A HA 0.709 5.028 4.320 -0.003 0.000 0.306 46 A C -0.672 176.875 177.584 -0.062 0.000 1.050 46 A CA -0.609 51.400 52.037 -0.048 0.000 0.724 46 A CB 1.243 20.191 19.000 -0.087 0.000 1.248 46 A HN 0.672 nan 8.150 nan 0.000 0.424 47 Q N 0.223 120.000 119.800 -0.038 0.000 2.212 47 Q HA 0.521 4.860 4.340 -0.003 0.000 0.238 47 Q C -1.372 174.568 176.000 -0.100 0.000 0.955 47 Q CA -0.434 55.364 55.803 -0.009 0.000 0.906 47 Q CB 1.247 30.034 28.738 0.080 0.000 1.215 47 Q HN 0.642 nan 8.270 nan 0.000 0.478 48 F N 1.153 121.154 119.950 0.086 0.000 2.424 48 F HA 0.218 4.743 4.527 -0.002 0.000 0.356 48 F C 0.854 176.694 175.800 0.066 0.000 1.110 48 F CA -0.102 57.939 58.000 0.068 0.000 1.161 48 F CB 0.874 39.899 39.000 0.041 0.000 1.115 48 F HN 0.455 nan 8.300 nan 0.000 0.507 49 T N -1.262 113.443 114.554 0.252 0.000 2.676 49 T HA 0.276 4.625 4.350 -0.003 0.000 0.269 49 T C 0.923 175.684 174.700 0.103 0.000 0.952 49 T CA -0.637 61.560 62.100 0.161 0.000 1.040 49 T CB 1.181 70.145 68.868 0.160 0.000 1.352 49 T HN 0.591 nan 8.240 nan 0.000 0.554 50 E N -0.671 119.552 120.200 0.039 0.000 2.338 50 E HA -0.152 4.196 4.350 -0.003 0.000 0.197 50 E C 1.100 177.509 176.600 -0.318 0.000 1.007 50 E CA 1.064 57.388 56.400 -0.126 0.000 0.849 50 E CB -0.119 29.481 29.700 -0.168 0.000 0.774 50 E HN 0.760 nan 8.360 nan 0.000 0.506 51 H N -1.460 117.614 119.070 0.007 0.000 2.750 51 H HA 0.230 4.784 4.556 -0.003 0.000 0.263 51 H C -0.379 174.973 175.328 0.039 0.000 0.964 51 H CA 0.642 56.649 56.048 -0.067 0.000 1.205 51 H CB 1.211 30.844 29.762 -0.215 0.000 1.454 51 H HN -0.110 nan 8.280 nan 0.000 0.503 52 T N 0.149 114.847 114.554 0.240 0.000 2.864 52 T HA 0.204 4.552 4.350 -0.003 0.000 0.299 52 T C 0.417 175.316 174.700 0.332 0.000 1.011 52 T CA -0.465 61.837 62.100 0.336 0.000 0.975 52 T CB 1.238 70.327 68.868 0.369 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 S N 0.968 116.827 115.700 0.265 0.000 2.559 53 S HA 0.657 5.125 4.470 -0.003 0.000 0.226 53 S C 0.460 175.177 174.600 0.194 0.000 1.000 53 S CA -0.420 57.887 58.200 0.178 0.000 0.948 53 S CB 0.459 63.688 63.200 0.048 0.000 0.870 53 S HN 0.859 nan 8.310 nan 0.000 0.497 54 A N 0.820 123.834 122.820 0.323 0.000 2.566 54 A HA 0.781 5.099 4.320 -0.003 0.000 0.297 54 A C -1.366 176.386 177.584 0.279 0.000 1.059 54 A CA -0.677 51.543 52.037 0.305 0.000 0.691 54 A CB 1.040 20.143 19.000 0.171 0.000 1.282 54 A HN 0.376 nan 8.150 nan 0.000 0.401 55 I N 1.154 121.871 120.570 0.244 0.000 2.582 55 I HA 0.485 4.654 4.170 -0.003 0.000 0.292 55 I C -0.353 175.781 176.117 0.028 0.000 1.066 55 I CA -0.580 60.762 61.300 0.069 0.000 1.053 55 I CB 2.519 40.498 38.000 -0.035 0.000 1.241 55 I HN 0.738 nan 8.210 nan 0.000 0.421 56 K N 5.581 125.951 120.400 -0.052 0.000 2.292 56 K HA 0.728 5.047 4.320 -0.003 0.000 0.257 56 K C -1.750 174.789 176.600 -0.101 0.000 0.940 56 K CA -0.504 55.746 56.287 -0.062 0.000 0.811 56 K CB 1.898 34.353 32.500 -0.073 0.000 1.120 56 K HN 0.379 nan 8.250 nan 0.000 0.428 57 V N 4.231 124.105 119.914 -0.066 0.000 2.459 57 V HA 0.512 4.630 4.120 -0.003 0.000 0.295 57 V C -0.400 175.660 176.094 -0.056 0.000 1.029 57 V CA -0.842 61.417 62.300 -0.068 0.000 0.874 57 V CB 1.279 33.074 31.823 -0.046 0.000 0.985 57 V HN 0.808 nan 8.190 nan 0.000 0.438 58 R N 2.938 123.399 120.500 -0.064 0.000 2.480 58 R HA 0.722 5.060 4.340 -0.003 0.000 0.306 58 R C 0.051 176.330 176.300 -0.034 0.000 0.958 58 R CA 0.580 56.652 56.100 -0.046 0.000 0.861 58 R CB 1.669 31.931 30.300 -0.064 0.000 1.171 58 R HN 1.247 nan 8.270 nan 0.000 0.445 59 G N 2.517 111.306 108.800 -0.018 0.000 2.541 59 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.686 59 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.686 59 G C -1.411 173.487 174.900 -0.002 0.000 1.286 59 G CA -0.880 44.214 45.100 -0.011 0.000 0.894 59 G HN 0.546 nan 8.290 nan 0.000 0.575 60 K N 0.594 120.997 120.400 0.005 0.000 2.292 60 K HA 0.593 4.911 4.320 -0.003 0.000 0.290 60 K C 0.212 176.828 176.600 0.026 0.000 1.083 60 K CA 0.435 56.732 56.287 0.016 0.000 0.918 60 K CB 0.357 32.867 32.500 0.017 0.000 1.089 60 K HN 1.214 nan 8.250 nan 0.000 0.473 61 A N 4.165 127.005 122.820 0.033 0.000 2.475 61 A HA 0.325 4.643 4.320 -0.003 0.000 0.301 61 A C -1.878 175.760 177.584 0.090 0.000 1.059 61 A CA -0.754 51.315 52.037 0.053 0.000 0.710 61 A CB 0.858 19.871 19.000 0.022 0.000 1.288 61 A HN 0.736 nan 8.150 nan 0.000 0.408 62 Y N 2.116 122.414 120.300 -0.003 0.000 2.326 62 Y HA 0.718 5.267 4.550 -0.001 0.000 0.337 62 Y C -0.808 175.092 175.900 0.001 0.000 1.023 62 Y CA -0.495 57.606 58.100 0.000 0.000 1.143 62 Y CB 0.673 39.134 38.460 0.002 0.000 1.183 62 Y HN 0.525 nan 8.280 nan 0.000 0.485 63 I N 6.267 126.533 120.570 -0.507 0.000 2.509 63 I HA 0.384 4.552 4.170 -0.003 0.000 0.293 63 I C -1.187 174.642 176.117 -0.480 0.000 1.020 63 I CA -0.877 60.200 61.300 -0.372 0.000 1.088 63 I CB 2.133 40.021 38.000 -0.187 0.000 1.267 63 I HN 0.565 nan 8.210 nan 0.000 0.430 64 Q N 4.542 124.178 119.800 -0.274 0.000 2.323 64 Q HA 0.589 4.927 4.340 -0.003 0.000 0.271 64 Q C -0.779 175.138 176.000 -0.139 0.000 1.048 64 Q CA -0.888 54.796 55.803 -0.200 0.000 0.792 64 Q CB 2.881 31.566 28.738 -0.089 0.000 1.280 64 Q HN 0.792 nan 8.270 nan 0.000 0.441 65 T N -2.466 111.995 114.554 -0.155 0.000 2.773 65 T HA 0.376 4.724 4.350 -0.003 0.000 0.278 65 T C 0.786 175.345 174.700 -0.234 0.000 1.011 65 T CA -0.886 61.083 62.100 -0.218 0.000 1.014 65 T CB 1.645 70.376 68.868 -0.227 0.000 1.293 65 T HN 0.713 nan 8.240 nan 0.000 0.554 66 R N -0.271 120.026 120.500 -0.339 0.000 2.139 66 R HA -0.165 4.174 4.340 -0.003 0.000 0.243 66 R C 1.306 177.510 176.300 -0.161 0.000 1.145 66 R CA 1.723 57.652 56.100 -0.284 0.000 0.976 66 R CB -0.508 29.587 30.300 -0.341 0.000 0.866 66 R HN 0.713 nan 8.270 nan 0.000 0.449 67 H N -1.040 117.998 119.070 -0.054 0.000 2.539 67 H HA 0.336 4.891 4.556 -0.003 0.000 0.267 67 H C 0.956 176.261 175.328 -0.039 0.000 0.982 67 H CA 0.782 56.807 56.048 -0.039 0.000 1.146 67 H CB 0.600 30.344 29.762 -0.030 0.000 1.382 67 H HN 0.514 nan 8.280 nan 0.000 0.577 68 G N -0.058 108.755 108.800 0.021 0.000 2.316 68 G HA2 0.017 3.975 3.960 -0.003 0.000 0.349 68 G HA3 0.017 3.975 3.960 -0.003 0.000 0.349 68 G C -0.804 174.066 174.900 -0.049 0.000 1.274 68 G CA -0.438 44.664 45.100 0.005 0.000 1.018 68 G HN 0.373 nan 8.290 nan 0.000 0.486 69 V N -1.604 118.274 119.914 -0.059 0.000 2.966 69 V HA 0.950 5.068 4.120 -0.003 0.000 0.317 69 V C 0.228 176.251 176.094 -0.118 0.000 1.070 69 V CA -0.714 61.495 62.300 -0.152 0.000 1.008 69 V CB 1.650 33.390 31.823 -0.139 0.000 1.070 69 V HN 1.700 nan 8.190 nan 0.000 0.457 70 I N 0.525 120.984 120.570 -0.184 0.000 2.753 70 I HA 0.461 4.629 4.170 -0.003 0.000 0.291 70 I C -0.686 175.361 176.117 -0.116 0.000 1.425 70 I CA -0.211 61.026 61.300 -0.105 0.000 1.039 70 I CB 2.176 40.138 38.000 -0.064 0.000 1.349 70 I HN 0.922 nan 8.210 nan 0.000 0.430 71 E N 4.253 124.431 120.200 -0.036 0.000 2.222 71 E HA 0.515 4.863 4.350 -0.003 0.000 0.272 71 E C -0.893 175.705 176.600 -0.004 0.000 0.982 71 E CA -0.789 55.608 56.400 -0.004 0.000 0.842 71 E CB 1.846 31.576 29.700 0.051 0.000 1.144 71 E HN 0.548 nan 8.360 nan 0.000 0.397 72 S N 1.442 117.143 115.700 0.001 0.000 2.549 72 S HA 0.421 4.889 4.470 -0.003 0.000 0.297 72 S C -0.527 174.079 174.600 0.010 0.000 1.115 72 S CA -0.930 57.270 58.200 0.001 0.000 1.059 72 S CB 1.322 64.517 63.200 -0.008 0.000 1.046 72 S HN 0.461 nan 8.310 nan 0.000 0.506 73 E N 1.149 121.354 120.200 0.009 0.000 2.256 73 E HA 0.619 4.967 4.350 -0.003 0.000 0.268 73 E C -0.512 176.092 176.600 0.007 0.000 0.877 73 E CA -1.278 55.129 56.400 0.010 0.000 0.757 73 E CB 2.062 31.769 29.700 0.012 0.000 1.183 73 E HN 0.780 nan 8.360 nan 0.000 0.418 74 G N 1.706 110.509 108.800 0.006 0.000 2.519 74 G HA2 0.594 4.552 3.960 -0.003 0.000 0.307 74 G HA3 0.594 4.552 3.960 -0.003 0.000 0.307 74 G C -1.067 173.836 174.900 0.006 0.000 1.266 74 G CA -0.461 44.642 45.100 0.005 0.000 0.970 74 G HN 0.369 nan 8.290 nan 0.000 0.481 75 K N 0.000 120.404 120.400 0.007 0.000 2.780 75 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 75 K CA 0.000 56.291 56.287 0.006 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543