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 2zcz_1_B DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.723 174.700 0.039 0.000 0.000 5 T CA 0.000 62.123 62.100 0.039 0.000 0.000 5 T CB 0.000 68.884 68.868 0.027 0.000 0.000 6 N N -0.143 118.585 118.700 0.047 0.000 2.275 6 N HA 0.473 5.216 4.740 0.006 0.000 0.236 6 N C -0.200 175.345 175.510 0.059 0.000 1.154 6 N CA -0.641 52.435 53.050 0.043 0.000 0.866 6 N CB 1.065 39.573 38.487 0.034 0.000 1.093 6 N HN 0.357 nan 8.380 nan 0.000 0.515 7 S N -0.763 114.986 115.700 0.083 0.000 2.579 7 S HA 0.302 4.776 4.470 0.006 0.000 0.290 7 S C -2.477 172.221 174.600 0.164 0.000 1.123 7 S CA -0.735 57.537 58.200 0.119 0.000 0.894 7 S CB 1.141 64.411 63.200 0.118 0.000 1.095 7 S HN 0.167 nan 8.310 nan 0.000 0.450 8 D N 1.584 122.103 120.400 0.198 0.000 2.423 8 D HA 0.838 5.481 4.640 0.006 0.000 0.235 8 D C -0.970 175.487 176.300 0.263 0.000 1.011 8 D CA -0.174 53.934 54.000 0.180 0.000 0.963 8 D CB 1.678 42.525 40.800 0.078 0.000 1.349 8 D HN 0.420 nan 8.370 nan 0.000 0.508 9 F N -1.157 118.817 119.950 0.039 0.000 2.711 9 F HA 0.742 5.272 4.527 0.006 0.000 0.313 9 F C -1.741 174.007 175.800 -0.087 0.000 1.141 9 F CA -0.923 57.035 58.000 -0.070 0.000 0.941 9 F CB 0.827 39.794 39.000 -0.055 0.000 1.349 9 F HN 0.058 nan 8.300 nan 0.000 0.464 10 V N 1.849 121.781 119.914 0.030 0.000 2.735 10 V HA 0.675 4.799 4.120 0.006 0.000 0.310 10 V C -0.915 175.249 176.094 0.117 0.000 1.061 10 V CA -0.926 61.339 62.300 -0.058 0.000 0.913 10 V CB 1.956 33.693 31.823 -0.143 0.000 1.005 10 V HN 0.786 nan 8.190 nan 0.000 0.428 11 V N 5.290 125.254 119.914 0.083 0.000 2.417 11 V HA 0.572 4.695 4.120 0.006 0.000 0.291 11 V C -0.616 175.516 176.094 0.064 0.000 1.024 11 V CA -0.367 62.009 62.300 0.127 0.000 0.861 11 V CB 1.541 33.471 31.823 0.179 0.000 0.985 11 V HN 0.686 nan 8.190 nan 0.000 0.436 12 I N 4.755 125.362 120.570 0.062 0.000 2.439 12 I HA 0.468 4.642 4.170 0.006 0.000 0.285 12 I C -0.292 175.871 176.117 0.077 0.000 1.021 12 I CA -0.321 61.008 61.300 0.049 0.000 1.091 12 I CB 1.774 39.780 38.000 0.009 0.000 1.242 12 I HN 0.508 nan 8.210 nan 0.000 0.439 13 K N 5.394 125.869 120.400 0.125 0.000 2.307 13 K HA 0.827 5.150 4.320 0.006 0.000 0.263 13 K C -0.491 176.159 176.600 0.084 0.000 0.973 13 K CA -0.517 55.833 56.287 0.105 0.000 0.846 13 K CB 1.402 33.976 32.500 0.124 0.000 1.100 13 K HN 0.705 nan 8.250 nan 0.000 0.438 14 A N 5.087 127.934 122.820 0.045 0.000 2.450 14 A HA 0.246 4.570 4.320 0.006 0.000 0.255 14 A C 0.425 178.027 177.584 0.030 0.000 1.096 14 A CA -0.326 51.730 52.037 0.032 0.000 0.778 14 A CB -0.007 19.002 19.000 0.015 0.000 1.031 14 A HN 0.948 nan 8.150 nan 0.000 0.494 15 L N 1.394 122.637 121.223 0.033 0.000 2.640 15 L HA 0.231 4.575 4.340 0.006 0.000 0.230 15 L C 0.839 177.718 176.870 0.015 0.000 1.123 15 L CA 0.301 55.157 54.840 0.026 0.000 0.900 15 L CB -0.315 41.769 42.059 0.042 0.000 1.146 15 L HN 0.974 nan 8.230 nan 0.000 0.484 16 E N -1.940 118.267 120.200 0.012 0.000 2.447 16 E HA 0.251 4.604 4.350 0.006 0.000 0.279 16 E C -1.528 175.074 176.600 0.004 0.000 1.053 16 E CA -0.945 55.459 56.400 0.007 0.000 0.840 16 E CB 1.204 30.909 29.700 0.007 0.000 1.409 16 E HN -0.219 nan 8.360 nan 0.000 0.461 17 D N -0.270 120.131 120.400 0.001 0.000 2.339 17 D HA 0.352 4.995 4.640 0.006 0.000 0.245 17 D C 0.895 177.193 176.300 -0.003 0.000 1.115 17 D CA 1.475 55.474 54.000 -0.001 0.000 0.917 17 D CB 1.187 41.986 40.800 -0.001 0.000 1.192 17 D HN 0.857 nan 8.370 nan 0.000 0.428 18 G N 0.392 109.188 108.800 -0.006 0.000 2.143 18 G HA2 -0.255 3.708 3.960 0.006 0.000 0.249 18 G HA3 -0.255 3.708 3.960 0.006 0.000 0.249 18 G C 0.377 175.268 174.900 -0.015 0.000 0.981 18 G CA 0.098 45.192 45.100 -0.010 0.000 0.665 18 G HN 0.478 nan 8.290 nan 0.000 0.528 19 V N 0.335 120.241 119.914 -0.013 0.000 2.788 19 V HA 0.259 4.382 4.120 0.006 0.000 0.307 19 V C 0.708 176.782 176.094 -0.034 0.000 1.069 19 V CA 0.550 62.839 62.300 -0.019 0.000 1.173 19 V CB 0.989 32.806 31.823 -0.010 0.000 0.925 19 V HN 0.484 nan 8.190 nan 0.000 0.492 20 N N 2.442 121.112 118.700 -0.050 0.000 2.321 20 N HA 0.617 5.361 4.740 0.006 0.000 0.299 20 N C -1.241 174.210 175.510 -0.099 0.000 1.048 20 N CA -0.529 52.473 53.050 -0.079 0.000 0.836 20 N CB 2.244 40.675 38.487 -0.093 0.000 1.269 20 N HN 0.420 nan 8.380 nan 0.000 0.486 21 V N 3.186 123.035 119.914 -0.109 0.000 2.384 21 V HA 0.505 4.628 4.120 0.006 0.000 0.287 21 V C -0.384 175.608 176.094 -0.171 0.000 1.020 21 V CA -0.564 61.666 62.300 -0.118 0.000 0.850 21 V CB 0.861 32.641 31.823 -0.071 0.000 0.987 21 V HN 0.559 nan 8.190 nan 0.000 0.436 22 I N 3.714 124.139 120.570 -0.241 0.000 2.436 22 I HA 0.638 4.812 4.170 0.006 0.000 0.289 22 I C 0.702 176.615 176.117 -0.340 0.000 1.010 22 I CA -0.331 60.747 61.300 -0.370 0.000 1.098 22 I CB 2.043 39.656 38.000 -0.645 0.000 1.266 22 I HN 0.687 nan 8.210 nan 0.000 0.434 23 G N 6.261 114.839 108.800 -0.370 0.000 2.348 23 G HA2 0.651 4.614 3.960 0.006 0.000 0.312 23 G HA3 0.651 4.614 3.960 0.006 0.000 0.312 23 G C -1.010 173.653 174.900 -0.395 0.000 1.126 23 G CA -0.345 44.529 45.100 -0.378 0.000 0.865 23 G HN 0.279 nan 8.290 nan 0.000 0.474 24 L N 1.716 122.919 121.223 -0.033 0.000 2.317 24 L HA 0.411 4.754 4.340 0.006 0.000 0.281 24 L C 1.149 178.208 176.870 0.315 0.000 1.024 24 L CA -0.545 54.396 54.840 0.167 0.000 0.810 24 L CB 1.861 44.026 42.059 0.176 0.000 1.240 24 L HN 0.687 nan 8.230 nan 0.000 0.427 25 T N 0.324 115.097 114.554 0.365 0.000 2.928 25 T HA 0.202 4.555 4.350 0.006 0.000 0.305 25 T C 0.352 175.168 174.700 0.193 0.000 1.035 25 T CA -0.577 61.715 62.100 0.320 0.000 1.145 25 T CB 0.379 69.390 68.868 0.239 0.000 0.963 25 T HN 0.566 nan 8.240 nan 0.000 0.545 26 R N 1.702 122.290 120.500 0.146 0.000 2.543 26 R HA 0.513 4.856 4.340 0.006 0.000 0.277 26 R C 0.772 177.098 176.300 0.043 0.000 1.074 26 R CA 0.922 57.066 56.100 0.074 0.000 1.076 26 R CB -0.313 30.002 30.300 0.026 0.000 0.993 26 R HN 1.196 nan 8.270 nan 0.000 0.459 27 G N 1.245 110.063 108.800 0.031 0.000 2.331 27 G HA2 -0.029 3.934 3.960 0.006 0.000 0.479 27 G HA3 -0.029 3.934 3.960 0.006 0.000 0.479 27 G C 0.121 175.036 174.900 0.025 0.000 1.262 27 G CA -0.172 44.940 45.100 0.019 0.000 1.029 27 G HN 0.706 nan 8.290 nan 0.000 0.487 28 A N -0.861 121.971 122.820 0.020 0.000 1.933 28 A HA 0.223 4.546 4.320 0.006 0.000 0.218 28 A C 0.981 178.581 177.584 0.026 0.000 1.175 28 A CA 2.449 54.497 52.037 0.019 0.000 0.628 28 A CB -0.407 18.602 19.000 0.014 0.000 0.814 28 A HN 0.646 nan 8.150 nan 0.000 0.444 29 D N -0.493 119.928 120.400 0.034 0.000 2.253 29 D HA 0.495 5.138 4.640 0.006 0.000 0.249 29 D C -0.713 175.624 176.300 0.062 0.000 1.049 29 D CA 0.369 54.393 54.000 0.041 0.000 0.929 29 D CB 1.305 42.128 40.800 0.039 0.000 1.176 29 D HN 0.022 nan 8.370 nan 0.000 0.437 30 T N 1.749 116.341 114.554 0.063 0.000 2.864 30 T HA 0.551 4.904 4.350 0.006 0.000 0.299 30 T C -0.102 174.652 174.700 0.091 0.000 1.011 30 T CA -0.920 61.237 62.100 0.096 0.000 0.975 30 T CB 0.991 69.913 68.868 0.091 0.000 0.962 30 T HN 0.387 nan 8.240 nan 0.000 0.448 31 R N 1.281 121.867 120.500 0.143 0.000 2.740 31 R HA 0.655 4.999 4.340 0.006 0.000 0.273 31 R C -1.398 175.087 176.300 0.309 0.000 0.998 31 R CA -1.021 55.150 56.100 0.118 0.000 0.900 31 R CB 0.881 31.221 30.300 0.068 0.000 1.223 31 R HN 0.180 nan 8.270 nan 0.000 0.466 32 F N 2.990 122.959 119.950 0.031 0.000 2.543 32 F HA 0.121 4.652 4.527 0.006 0.000 0.375 32 F C 1.435 177.257 175.800 0.036 0.000 1.075 32 F CA -0.410 57.581 58.000 -0.016 0.000 1.225 32 F CB 0.252 39.231 39.000 -0.035 0.000 1.099 32 F HN 0.817 nan 8.300 nan 0.000 0.561 33 H N -0.437 118.778 119.070 0.242 0.000 2.750 33 H HA 0.238 4.797 4.556 0.005 0.000 0.263 33 H C -0.311 175.141 175.328 0.207 0.000 0.964 33 H CA 0.275 56.432 56.048 0.181 0.000 1.205 33 H CB 0.199 30.050 29.762 0.149 0.000 1.454 33 H HN 0.569 nan 8.280 nan 0.000 0.503 34 H N -0.420 118.561 119.070 -0.149 0.000 3.123 34 H HA 0.479 5.038 4.556 0.005 0.000 0.346 34 H C -1.692 173.555 175.328 -0.135 0.000 1.138 34 H CA -0.691 55.325 56.048 -0.053 0.000 1.273 34 H CB 1.907 31.692 29.762 0.038 0.000 1.926 34 H HN 0.179 nan 8.280 nan 0.000 0.524 35 S N 3.297 118.603 115.700 -0.657 0.000 2.498 35 S HA 0.379 4.853 4.470 0.006 0.000 0.317 35 S C -0.971 173.243 174.600 -0.643 0.000 1.090 35 S CA -0.664 57.235 58.200 -0.501 0.000 1.089 35 S CB 0.877 63.918 63.200 -0.265 0.000 0.997 35 S HN 0.632 nan 8.310 nan 0.000 0.470 36 E N 3.574 123.568 120.200 -0.343 0.000 2.133 36 E HA 0.318 4.671 4.350 0.006 0.000 0.274 36 E C -0.683 175.865 176.600 -0.086 0.000 0.930 36 E CA -0.522 55.796 56.400 -0.137 0.000 0.770 36 E CB 0.868 30.611 29.700 0.071 0.000 1.104 36 E HN 0.527 nan 8.360 nan 0.000 0.403 37 K N 5.109 125.471 120.400 -0.063 0.000 2.234 37 K HA 0.325 4.648 4.320 0.006 0.000 0.282 37 K C -0.920 175.669 176.600 -0.019 0.000 1.039 37 K CA -0.423 55.839 56.287 -0.042 0.000 0.928 37 K CB 0.473 32.952 32.500 -0.035 0.000 1.039 37 K HN 0.593 nan 8.250 nan 0.000 0.470 38 L N 3.707 124.920 121.223 -0.017 0.000 2.362 38 L HA 0.342 4.685 4.340 0.006 0.000 0.275 38 L C -0.324 176.544 176.870 -0.005 0.000 0.998 38 L CA -1.057 53.779 54.840 -0.006 0.000 0.820 38 L CB 1.897 43.955 42.059 -0.002 0.000 1.270 38 L HN 0.647 nan 8.230 nan 0.000 0.415 39 D N 1.785 122.184 120.400 -0.002 0.000 2.388 39 D HA 0.139 4.782 4.640 0.006 0.000 0.254 39 D C -0.059 176.241 176.300 0.001 0.000 1.111 39 D CA -0.521 53.479 54.000 -0.001 0.000 0.993 39 D CB 1.284 42.083 40.800 -0.002 0.000 1.118 39 D HN 0.277 nan 8.370 nan 0.000 0.502 40 K N 0.087 120.487 120.400 0.001 0.000 2.504 40 K HA 0.049 4.372 4.320 0.006 0.000 0.278 40 K C 0.876 177.476 176.600 -0.000 0.000 1.025 40 K CA 1.023 57.311 56.287 0.002 0.000 1.093 40 K CB -0.118 32.382 32.500 0.000 0.000 0.873 40 K HN 0.660 nan 8.250 nan 0.000 0.483 41 G N 3.033 111.833 108.800 0.001 0.000 2.205 41 G HA2 -0.279 3.684 3.960 0.006 0.000 0.261 41 G HA3 -0.279 3.684 3.960 0.006 0.000 0.261 41 G C -0.183 174.718 174.900 0.000 0.000 0.980 41 G CA 0.332 45.430 45.100 -0.003 0.000 0.632 41 G HN 0.710 nan 8.290 nan 0.000 0.533 42 E N -0.092 120.111 120.200 0.004 0.000 2.373 42 E HA 0.458 4.812 4.350 0.006 0.000 0.267 42 E C -0.130 176.479 176.600 0.014 0.000 1.032 42 E CA -0.194 56.209 56.400 0.006 0.000 0.889 42 E CB 1.835 31.538 29.700 0.004 0.000 0.984 42 E HN 0.138 nan 8.360 nan 0.000 0.425 43 V N 3.822 123.744 119.914 0.014 0.000 2.495 43 V HA 0.284 4.408 4.120 0.006 0.000 0.298 43 V C -0.740 175.364 176.094 0.017 0.000 1.031 43 V CA -0.821 61.493 62.300 0.023 0.000 0.871 43 V CB 1.545 33.383 31.823 0.025 0.000 0.988 43 V HN 0.423 nan 8.190 nan 0.000 0.432 44 L N 6.452 127.687 121.223 0.021 0.000 2.333 44 L HA 0.689 5.033 4.340 0.006 0.000 0.280 44 L C -0.763 176.118 176.870 0.019 0.000 1.004 44 L CA 0.020 54.866 54.840 0.011 0.000 0.820 44 L CB 1.468 43.531 42.059 0.006 0.000 1.247 44 L HN 0.566 nan 8.230 nan 0.000 0.416 45 I N 5.477 126.048 120.570 0.001 0.000 2.359 45 I HA 0.680 4.853 4.170 0.006 0.000 0.284 45 I C -0.098 176.008 176.117 -0.019 0.000 1.018 45 I CA -0.120 61.186 61.300 0.010 0.000 1.173 45 I CB 1.491 39.447 38.000 -0.073 0.000 1.326 45 I HN 0.706 nan 8.210 nan 0.000 0.462 46 A N 6.069 128.898 122.820 0.016 0.000 2.330 46 A HA 0.670 4.993 4.320 0.006 0.000 0.313 46 A C -0.505 177.052 177.584 -0.044 0.000 1.124 46 A CA -0.626 51.388 52.037 -0.038 0.000 0.774 46 A CB 0.918 19.872 19.000 -0.076 0.000 1.198 46 A HN 0.664 nan 8.150 nan 0.000 0.465 47 Q N 0.732 120.514 119.800 -0.031 0.000 2.306 47 Q HA 0.423 4.766 4.340 0.006 0.000 0.241 47 Q C -1.121 174.800 176.000 -0.132 0.000 0.948 47 Q CA -0.151 55.651 55.803 -0.003 0.000 0.886 47 Q CB 0.945 29.723 28.738 0.067 0.000 1.227 47 Q HN 0.653 nan 8.270 nan 0.000 0.457 48 F N 0.982 120.986 119.950 0.091 0.000 2.429 48 F HA 0.219 4.748 4.527 0.004 0.000 0.348 48 F C 1.018 176.858 175.800 0.067 0.000 1.109 48 F CA 0.166 58.208 58.000 0.069 0.000 1.232 48 F CB 0.942 39.968 39.000 0.043 0.000 1.157 48 F HN 0.510 nan 8.300 nan 0.000 0.564 49 T N -1.880 112.831 114.554 0.261 0.000 2.754 49 T HA 0.238 4.591 4.350 0.006 0.000 0.296 49 T C 0.661 175.423 174.700 0.104 0.000 1.205 49 T CA -0.764 61.431 62.100 0.158 0.000 1.009 49 T CB 1.313 70.268 68.868 0.145 0.000 1.368 49 T HN 0.637 nan 8.240 nan 0.000 0.509 50 E N -0.387 119.834 120.200 0.036 0.000 2.219 50 E HA -0.239 4.114 4.350 0.006 0.000 0.198 50 E C 1.069 177.491 176.600 -0.296 0.000 0.998 50 E CA 1.651 57.970 56.400 -0.135 0.000 0.818 50 E CB -0.151 29.432 29.700 -0.196 0.000 0.741 50 E HN 0.747 nan 8.360 nan 0.000 0.477 51 H N -1.776 117.301 119.070 0.012 0.000 2.740 51 H HA 0.230 4.789 4.556 0.005 0.000 0.265 51 H C -0.436 174.922 175.328 0.050 0.000 0.978 51 H CA 0.545 56.570 56.048 -0.038 0.000 1.198 51 H CB 1.194 30.849 29.762 -0.177 0.000 1.467 51 H HN -0.126 nan 8.280 nan 0.000 0.511 52 T N -0.107 114.591 114.554 0.239 0.000 2.890 52 T HA 0.227 4.581 4.350 0.006 0.000 0.295 52 T C 0.385 175.309 174.700 0.374 0.000 0.993 52 T CA -0.474 61.836 62.100 0.351 0.000 0.979 52 T CB 1.365 70.450 68.868 0.361 0.000 0.967 52 T HN 0.273 nan 8.240 nan 0.000 0.441 53 S N 0.919 116.816 115.700 0.328 0.000 2.666 53 S HA 0.669 5.143 4.470 0.006 0.000 0.239 53 S C 0.409 175.157 174.600 0.247 0.000 1.031 53 S CA -0.286 58.061 58.200 0.244 0.000 1.015 53 S CB 0.553 63.803 63.200 0.083 0.000 0.981 53 S HN 0.883 nan 8.310 nan 0.000 0.547 54 A N 0.876 123.927 122.820 0.384 0.000 2.547 54 A HA 0.786 5.110 4.320 0.006 0.000 0.297 54 A C -1.437 176.298 177.584 0.252 0.000 1.056 54 A CA -0.698 51.550 52.037 0.353 0.000 0.688 54 A CB 1.059 20.162 19.000 0.170 0.000 1.282 54 A HN 0.382 nan 8.150 nan 0.000 0.400 55 I N 1.280 121.962 120.570 0.188 0.000 2.498 55 I HA 0.445 4.618 4.170 0.006 0.000 0.290 55 I C -0.222 175.874 176.117 -0.036 0.000 1.032 55 I CA -0.473 60.824 61.300 -0.005 0.000 1.073 55 I CB 2.307 40.236 38.000 -0.117 0.000 1.251 55 I HN 0.693 nan 8.210 nan 0.000 0.426 56 K N 5.506 125.828 120.400 -0.131 0.000 2.221 56 K HA 0.763 5.087 4.320 0.006 0.000 0.258 56 K C -1.593 174.921 176.600 -0.143 0.000 0.944 56 K CA -0.541 55.663 56.287 -0.138 0.000 0.823 56 K CB 1.926 34.283 32.500 -0.237 0.000 1.113 56 K HN 0.399 nan 8.250 nan 0.000 0.431 57 V N 4.717 124.577 119.914 -0.090 0.000 2.487 57 V HA 0.511 4.634 4.120 0.006 0.000 0.298 57 V C -0.668 175.392 176.094 -0.057 0.000 1.028 57 V CA -0.900 61.355 62.300 -0.076 0.000 0.860 57 V CB 1.609 33.401 31.823 -0.052 0.000 0.991 57 V HN 0.797 nan 8.190 nan 0.000 0.427 58 R N 2.782 123.249 120.500 -0.056 0.000 2.599 58 R HA 0.825 5.169 4.340 0.006 0.000 0.295 58 R C 0.166 176.452 176.300 -0.024 0.000 0.963 58 R CA -0.301 55.779 56.100 -0.034 0.000 0.883 58 R CB 2.123 32.403 30.300 -0.034 0.000 1.171 58 R HN 1.178 nan 8.270 nan 0.000 0.450 59 G N 1.739 110.533 108.800 -0.011 0.000 2.612 59 G HA2 -0.198 3.765 3.960 0.006 0.000 0.686 59 G HA3 -0.198 3.765 3.960 0.006 0.000 0.686 59 G C -1.187 173.713 174.900 0.001 0.000 1.274 59 G CA -0.949 44.148 45.100 -0.005 0.000 0.849 59 G HN 0.533 nan 8.290 nan 0.000 0.595 60 K N 0.326 120.731 120.400 0.008 0.000 2.349 60 K HA 0.598 4.922 4.320 0.006 0.000 0.289 60 K C 0.305 176.923 176.600 0.029 0.000 1.064 60 K CA 0.435 56.733 56.287 0.018 0.000 0.947 60 K CB 0.164 32.676 32.500 0.020 0.000 1.007 60 K HN 1.560 nan 8.250 nan 0.000 0.478 61 A N 4.286 127.130 122.820 0.040 0.000 2.572 61 A HA 0.327 4.651 4.320 0.006 0.000 0.295 61 A C -2.160 175.485 177.584 0.101 0.000 1.072 61 A CA -0.753 51.322 52.037 0.062 0.000 0.691 61 A CB 0.860 19.878 19.000 0.030 0.000 1.291 61 A HN 0.739 nan 8.150 nan 0.000 0.404 62 Y N 1.443 121.742 120.300 -0.002 0.000 2.328 62 Y HA 0.746 5.298 4.550 0.004 0.000 0.337 62 Y C -0.828 175.073 175.900 0.001 0.000 1.008 62 Y CA -0.565 57.535 58.100 0.001 0.000 1.129 62 Y CB 0.879 39.341 38.460 0.003 0.000 1.185 62 Y HN 0.545 nan 8.280 nan 0.000 0.476 63 I N 6.113 126.434 120.570 -0.415 0.000 2.545 63 I HA 0.348 4.521 4.170 0.006 0.000 0.292 63 I C -1.050 174.833 176.117 -0.390 0.000 1.040 63 I CA -0.768 60.373 61.300 -0.264 0.000 1.068 63 I CB 2.157 40.066 38.000 -0.151 0.000 1.251 63 I HN 0.547 nan 8.210 nan 0.000 0.424 64 Q N 4.242 123.920 119.800 -0.204 0.000 2.333 64 Q HA 0.609 4.952 4.340 0.006 0.000 0.267 64 Q C -0.594 175.319 176.000 -0.145 0.000 1.012 64 Q CA -0.744 54.964 55.803 -0.158 0.000 0.824 64 Q CB 2.815 31.532 28.738 -0.035 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.322 112.131 114.554 -0.169 0.000 2.742 65 T HA 0.374 4.727 4.350 0.006 0.000 0.282 65 T C 0.700 175.245 174.700 -0.258 0.000 1.025 65 T CA -0.871 61.083 62.100 -0.244 0.000 1.020 65 T CB 1.412 70.146 68.868 -0.223 0.000 1.317 65 T HN 0.635 nan 8.240 nan 0.000 0.538 66 R N -0.546 119.744 120.500 -0.350 0.000 2.170 66 R HA -0.154 4.189 4.340 0.006 0.000 0.242 66 R C 1.549 177.789 176.300 -0.100 0.000 1.145 66 R CA 1.614 57.560 56.100 -0.258 0.000 0.984 66 R CB -0.438 29.691 30.300 -0.286 0.000 0.869 66 R HN 0.648 nan 8.270 nan 0.000 0.455 67 H N -1.362 117.668 119.070 -0.067 0.000 2.551 67 H HA 0.267 4.825 4.556 0.003 0.000 0.266 67 H C 1.131 176.428 175.328 -0.051 0.000 0.977 67 H CA 0.827 56.845 56.048 -0.051 0.000 1.163 67 H CB 0.485 30.222 29.762 -0.042 0.000 1.381 67 H HN 0.484 nan 8.280 nan 0.000 0.581 68 G N -0.512 108.304 108.800 0.028 0.000 2.297 68 G HA2 -0.095 3.868 3.960 0.006 0.000 0.209 68 G HA3 -0.095 3.868 3.960 0.006 0.000 0.209 68 G C -1.369 173.491 174.900 -0.067 0.000 1.267 68 G CA -0.323 44.772 45.100 -0.008 0.000 1.127 68 G HN 0.133 nan 8.290 nan 0.000 0.498 69 V N 0.808 120.670 119.914 -0.087 0.000 2.581 69 V HA 0.736 4.859 4.120 0.006 0.000 0.303 69 V C 0.185 176.173 176.094 -0.177 0.000 1.041 69 V CA -0.395 61.782 62.300 -0.204 0.000 0.907 69 V CB 1.370 33.081 31.823 -0.187 0.000 0.994 69 V HN 0.900 nan 8.190 nan 0.000 0.442 70 I N 1.836 122.256 120.570 -0.251 0.000 2.468 70 I HA 0.655 4.828 4.170 0.006 0.000 0.285 70 I C -0.130 175.867 176.117 -0.200 0.000 1.039 70 I CA -0.332 60.872 61.300 -0.160 0.000 1.074 70 I CB 1.652 39.593 38.000 -0.097 0.000 1.228 70 I HN 0.657 nan 8.210 nan 0.000 0.436 71 E N 3.119 123.267 120.200 -0.086 0.000 3.055 71 E HA 0.253 4.606 4.350 0.006 0.000 0.224 71 E C 0.315 176.953 176.600 0.063 0.000 0.662 71 E CA -0.569 55.856 56.400 0.041 0.000 1.557 71 E CB 1.339 31.159 29.700 0.200 0.000 1.888 71 E HN 0.636 nan 8.360 nan 0.000 0.399 72 S N 0.910 116.667 115.700 0.094 0.000 3.494 72 S HA -0.230 4.244 4.470 0.006 0.000 0.161 72 S C -0.185 174.437 174.600 0.036 0.000 0.413 72 S CA 0.815 59.050 58.200 0.059 0.000 1.399 72 S CB -1.087 62.142 63.200 0.049 0.000 1.004 72 S HN 0.400 nan 8.310 nan 0.000 0.280 73 E N 0.000 120.221 120.200 0.035 0.000 2.725 73 E HA 0.000 4.353 4.350 0.006 0.000 0.291 73 E CA 0.000 56.412 56.400 0.020 0.000 0.976 73 E CB 0.000 29.711 29.700 0.018 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440