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 1kq1_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIANENIQDK ALENFKANQT EVTVFFLNGF QMKGVIEEYD KYVVSLNSQG DATA SEQUENCE KQHLIYKHAI STYTVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 1.478 122.041 120.570 -0.011 0.000 2.354 2 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 2 I C 0.352 176.459 176.117 -0.018 0.000 0.989 2 I CA -0.661 60.631 61.300 -0.014 0.000 1.188 2 I CB 1.757 39.746 38.000 -0.018 0.000 1.342 2 I HN 0.747 nan 8.210 nan 0.000 0.457 3 A N 5.046 127.856 122.820 -0.017 0.000 2.351 3 A HA 0.141 4.461 4.320 -0.000 0.000 0.257 3 A C 1.240 178.811 177.584 -0.022 0.000 1.087 3 A CA -0.324 51.702 52.037 -0.017 0.000 0.798 3 A CB 0.249 19.241 19.000 -0.014 0.000 1.033 3 A HN 0.872 nan 8.150 nan 0.000 0.488 4 N N 0.139 118.826 118.700 -0.021 0.000 2.272 4 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 4 N C 1.039 176.534 175.510 -0.025 0.000 1.014 4 N CA 1.842 54.878 53.050 -0.024 0.000 0.870 4 N CB 0.088 38.563 38.487 -0.019 0.000 0.975 4 N HN 0.727 nan 8.380 nan 0.000 0.433 5 E N 0.219 120.407 120.200 -0.021 0.000 2.285 5 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 5 E C 0.275 176.860 176.600 -0.024 0.000 0.997 5 E CA 0.176 56.564 56.400 -0.019 0.000 0.845 5 E CB -0.182 29.510 29.700 -0.014 0.000 0.782 5 E HN 0.206 nan 8.360 nan 0.000 0.491 6 N N 1.311 119.994 118.700 -0.028 0.000 2.663 6 N HA 0.004 4.744 4.740 -0.000 0.000 0.250 6 N C 0.625 176.102 175.510 -0.055 0.000 1.129 6 N CA -0.063 52.967 53.050 -0.035 0.000 0.995 6 N CB 0.036 38.506 38.487 -0.029 0.000 1.324 6 N HN 0.239 nan 8.380 nan 0.000 0.512 7 I N 0.087 120.623 120.570 -0.057 0.000 2.876 7 I HA -0.041 4.129 4.170 -0.000 0.000 0.264 7 I C 1.845 177.889 176.117 -0.122 0.000 1.204 7 I CA 0.466 61.717 61.300 -0.081 0.000 1.485 7 I CB 0.008 37.971 38.000 -0.061 0.000 1.103 7 I HN 0.416 nan 8.210 nan 0.000 0.446 8 Q N 1.629 121.366 119.800 -0.105 0.000 2.016 8 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 8 Q C 1.600 177.458 176.000 -0.238 0.000 0.978 8 Q CA 2.109 57.823 55.803 -0.149 0.000 0.833 8 Q CB 0.004 28.693 28.738 -0.082 0.000 0.895 8 Q HN 0.525 nan 8.270 nan 0.000 0.427 9 D N 0.252 120.555 120.400 -0.161 0.000 2.183 9 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 9 D C 1.660 177.851 176.300 -0.181 0.000 0.969 9 D CA 0.844 54.751 54.000 -0.155 0.000 0.842 9 D CB -0.049 40.740 40.800 -0.017 0.000 0.957 9 D HN 0.282 nan 8.370 nan 0.000 0.484 10 K N 0.938 121.237 120.400 -0.169 0.000 2.063 10 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 10 K C 1.971 178.385 176.600 -0.310 0.000 1.048 10 K CA 1.348 57.528 56.287 -0.178 0.000 0.928 10 K CB 0.037 32.454 32.500 -0.138 0.000 0.713 10 K HN -0.004 nan 8.250 nan 0.000 0.442 11 A N 1.199 123.759 122.820 -0.432 0.000 1.873 11 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 11 A C 2.115 179.006 177.584 -1.155 0.000 1.186 11 A CA 1.184 52.748 52.037 -0.789 0.000 0.616 11 A CB -0.579 17.985 19.000 -0.727 0.000 0.823 11 A HN 0.312 nan 8.150 nan 0.000 0.442 12 L N -0.850 119.859 121.223 -0.856 0.000 2.083 12 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 12 L C 2.604 179.219 176.870 -0.424 0.000 1.083 12 L CA 1.645 56.008 54.840 -0.795 0.000 0.752 12 L CB -0.477 40.870 42.059 -1.187 0.000 0.899 12 L HN 0.427 nan 8.230 nan 0.000 0.433 13 E N 0.582 120.634 120.200 -0.247 0.000 2.106 13 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 13 E C 1.970 178.543 176.600 -0.044 0.000 0.984 13 E CA 1.125 57.533 56.400 0.013 0.000 0.806 13 E CB -0.003 29.715 29.700 0.030 0.000 0.750 13 E HN 0.314 nan 8.360 nan 0.000 0.458 14 N N -0.418 118.178 118.700 -0.172 0.000 2.142 14 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 14 N C 1.477 176.997 175.510 0.017 0.000 1.023 14 N CA 0.891 53.876 53.050 -0.109 0.000 0.852 14 N CB -0.323 38.055 38.487 -0.181 0.000 0.998 14 N HN 0.184 nan 8.380 nan 0.000 0.424 15 F N 1.912 121.816 119.950 -0.076 0.000 2.126 15 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 15 F C 2.408 178.193 175.800 -0.025 0.000 1.096 15 F CA 0.785 58.744 58.000 -0.070 0.000 1.255 15 F CB -0.900 38.020 39.000 -0.134 0.000 0.997 15 F HN 0.057 nan 8.300 nan 0.000 0.479 16 K N 0.318 120.834 120.400 0.193 0.000 2.002 16 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 16 K C 2.272 178.933 176.600 0.102 0.000 1.048 16 K CA 1.358 57.739 56.287 0.157 0.000 0.930 16 K CB -0.322 32.300 32.500 0.204 0.000 0.714 16 K HN 0.147 nan 8.250 nan 0.000 0.438 17 A N 1.115 123.983 122.820 0.080 0.000 1.930 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 17 A C 1.434 179.047 177.584 0.049 0.000 1.175 17 A CA 1.794 53.861 52.037 0.051 0.000 0.627 17 A CB -0.570 18.449 19.000 0.032 0.000 0.815 17 A HN 0.555 nan 8.150 nan 0.000 0.443 18 N N -0.486 118.252 118.700 0.064 0.000 2.336 18 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 18 N C -0.452 175.091 175.510 0.055 0.000 1.113 18 N CA 0.119 53.204 53.050 0.058 0.000 0.858 18 N CB 0.057 38.585 38.487 0.069 0.000 0.970 18 N HN 0.440 nan 8.380 nan 0.000 0.471 19 Q N 0.491 120.329 119.800 0.062 0.000 2.435 19 Q HA -0.192 4.148 4.340 -0.000 0.000 0.286 19 Q C -0.307 175.710 176.000 0.029 0.000 1.229 19 Q CA 0.674 56.505 55.803 0.046 0.000 0.884 19 Q CB -1.978 26.778 28.738 0.031 0.000 1.245 19 Q HN 0.429 nan 8.270 nan 0.000 0.488 20 T N -1.541 113.035 114.554 0.038 0.000 2.907 20 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 20 T C 0.056 174.707 174.700 -0.082 0.000 1.017 20 T CA -0.495 61.597 62.100 -0.012 0.000 1.118 20 T CB 1.365 70.242 68.868 0.015 0.000 0.948 20 T HN 0.258 nan 8.240 nan 0.000 0.531 21 E N 3.184 123.336 120.200 -0.079 0.000 2.220 21 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 21 E C -0.872 175.628 176.600 -0.167 0.000 1.099 21 E CA -0.229 56.116 56.400 -0.093 0.000 0.907 21 E CB 0.085 29.748 29.700 -0.061 0.000 1.022 21 E HN 0.545 nan 8.360 nan 0.000 0.428 22 V N 4.118 123.907 119.914 -0.208 0.000 2.769 22 V HA 0.419 4.539 4.120 -0.000 0.000 0.312 22 V C 0.044 176.032 176.094 -0.176 0.000 1.058 22 V CA -0.823 61.306 62.300 -0.285 0.000 0.952 22 V CB 2.350 33.910 31.823 -0.437 0.000 1.019 22 V HN 0.702 nan 8.190 nan 0.000 0.445 23 T N 3.070 117.531 114.554 -0.155 0.000 2.758 23 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 23 T C -0.440 174.145 174.700 -0.192 0.000 0.981 23 T CA -0.253 61.728 62.100 -0.198 0.000 0.965 23 T CB 1.302 70.068 68.868 -0.170 0.000 0.927 23 T HN 0.351 nan 8.240 nan 0.000 0.448 24 V N 4.913 124.622 119.914 -0.343 0.000 2.370 24 V HA 0.464 4.584 4.120 -0.000 0.000 0.283 24 V C -0.545 175.153 176.094 -0.660 0.000 1.023 24 V CA -0.763 61.259 62.300 -0.465 0.000 0.857 24 V CB 0.487 31.984 31.823 -0.543 0.000 0.985 24 V HN 0.772 nan 8.190 nan 0.000 0.443 25 F N 4.332 123.982 119.950 -0.499 0.000 2.404 25 F HA 0.627 5.154 4.527 0.000 0.000 0.339 25 F C 0.160 175.686 175.800 -0.457 0.000 1.105 25 F CA -0.288 57.508 58.000 -0.341 0.000 1.087 25 F CB 1.201 40.092 39.000 -0.183 0.000 1.143 25 F HN 0.312 nan 8.300 nan 0.000 0.491 26 F N 1.875 121.868 119.950 0.072 0.000 2.410 26 F HA 0.325 4.852 4.527 -0.000 0.000 0.324 26 F C 1.292 177.149 175.800 0.095 0.000 1.093 26 F CA -0.692 57.346 58.000 0.063 0.000 1.028 26 F CB 0.555 39.601 39.000 0.076 0.000 1.309 26 F HN 0.301 nan 8.300 nan 0.000 0.499 27 L N 0.997 122.393 121.223 0.289 0.000 2.127 27 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 27 L C 1.957 178.932 176.870 0.175 0.000 1.089 27 L CA 1.267 56.217 54.840 0.183 0.000 0.757 27 L CB -0.596 41.558 42.059 0.158 0.000 0.899 27 L HN 0.671 nan 8.230 nan 0.000 0.434 28 N N 0.279 119.107 118.700 0.213 0.000 2.461 28 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 28 N C 1.272 176.901 175.510 0.199 0.000 1.134 28 N CA 0.974 54.123 53.050 0.164 0.000 0.878 28 N CB 0.483 39.043 38.487 0.121 0.000 0.972 28 N HN 0.318 nan 8.380 nan 0.000 0.456 29 G N -0.241 108.717 108.800 0.262 0.000 2.195 29 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 29 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 29 G C -0.168 174.964 174.900 0.387 0.000 0.984 29 G CA 0.155 45.432 45.100 0.296 0.000 0.633 29 G HN 0.476 nan 8.290 nan 0.000 0.525 30 F N 2.272 122.342 119.950 0.201 0.000 2.403 30 F HA 0.609 5.136 4.527 -0.000 0.000 0.320 30 F C 0.741 176.633 175.800 0.154 0.000 1.176 30 F CA 0.259 58.334 58.000 0.124 0.000 1.206 30 F CB 0.661 39.669 39.000 0.013 0.000 1.235 30 F HN 0.430 nan 8.300 nan 0.000 0.565 31 Q N 4.007 123.120 119.800 -1.146 0.000 2.416 31 Q HA 0.579 4.919 4.340 -0.000 0.000 0.281 31 Q C -1.893 173.498 176.000 -1.015 0.000 1.067 31 Q CA -1.137 54.069 55.803 -0.996 0.000 0.809 31 Q CB 3.026 30.947 28.738 -1.362 0.000 1.418 31 Q HN 0.753 nan 8.270 nan 0.000 0.411 32 M N 1.160 120.446 119.600 -0.524 0.000 2.572 32 M HA 0.537 5.017 4.480 -0.000 0.000 0.299 32 M C -1.172 174.959 176.300 -0.282 0.000 1.205 32 M CA -0.723 54.376 55.300 -0.336 0.000 0.876 32 M CB 3.279 35.760 32.600 -0.199 0.000 1.728 32 M HN 0.661 nan 8.290 nan 0.000 0.458 33 K N 0.527 120.822 120.400 -0.175 0.000 2.318 33 K HA 0.888 5.208 4.320 -0.000 0.000 0.249 33 K C -0.795 175.779 176.600 -0.044 0.000 0.942 33 K CA -0.455 55.755 56.287 -0.129 0.000 0.808 33 K CB 2.349 34.776 32.500 -0.122 0.000 1.189 33 K HN 0.886 nan 8.250 nan 0.000 0.428 34 G N 0.597 109.373 108.800 -0.040 0.000 2.341 34 G HA2 0.282 4.242 3.960 -0.000 0.000 0.299 34 G HA3 0.282 4.242 3.960 -0.000 0.000 0.299 34 G C -1.890 173.002 174.900 -0.012 0.000 1.274 34 G CA -0.661 44.443 45.100 0.006 0.000 0.853 34 G HN 0.402 nan 8.290 nan 0.000 0.493 35 V N 0.870 120.794 119.914 0.017 0.000 2.459 35 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 35 V C 0.251 176.374 176.094 0.049 0.000 1.029 35 V CA -0.565 61.745 62.300 0.017 0.000 0.874 35 V CB 1.482 33.319 31.823 0.022 0.000 0.985 35 V HN 0.574 nan 8.190 nan 0.000 0.438 36 I N 4.513 125.121 120.570 0.064 0.000 2.436 36 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 36 I C 1.177 177.365 176.117 0.118 0.000 1.083 36 I CA -0.014 61.353 61.300 0.112 0.000 1.372 36 I CB 0.793 38.880 38.000 0.144 0.000 1.408 36 I HN 0.690 nan 8.210 nan 0.000 0.516 37 E N 5.290 125.552 120.200 0.104 0.000 2.140 37 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 37 E C -0.002 176.646 176.600 0.079 0.000 0.973 37 E CA 0.823 57.269 56.400 0.077 0.000 0.829 37 E CB 0.383 30.114 29.700 0.051 0.000 0.781 37 E HN 0.672 nan 8.360 nan 0.000 0.466 38 E N -1.194 119.067 120.200 0.101 0.000 2.423 38 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 38 E C -1.327 175.356 176.600 0.137 0.000 1.030 38 E CA -0.823 55.605 56.400 0.047 0.000 0.812 38 E CB 2.168 31.858 29.700 -0.017 0.000 1.313 38 E HN -0.020 nan 8.360 nan 0.000 0.456 39 Y N -0.710 119.600 120.300 0.016 0.000 2.677 39 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 39 Y C -1.813 174.091 175.900 0.006 0.000 1.196 39 Y CA -0.994 57.118 58.100 0.021 0.000 1.059 39 Y CB 1.238 39.713 38.460 0.024 0.000 1.315 39 Y HN 0.613 nan 8.280 nan 0.000 0.455 40 D N 0.058 120.531 120.400 0.123 0.000 3.009 40 D HA 0.247 4.887 4.640 -0.000 0.000 0.318 40 D C 0.188 176.529 176.300 0.068 0.000 1.273 40 D CA -0.771 53.240 54.000 0.018 0.000 1.001 40 D CB 0.718 41.494 40.800 -0.041 0.000 1.411 40 D HN 0.456 nan 8.370 nan 0.000 0.577 41 K N -1.474 118.854 120.400 -0.119 0.000 2.360 41 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 41 K C 0.617 177.033 176.600 -0.306 0.000 1.046 41 K CA 1.587 57.704 56.287 -0.283 0.000 0.945 41 K CB -0.382 31.775 32.500 -0.573 0.000 0.750 41 K HN 0.454 nan 8.250 nan 0.000 0.464 42 Y N -1.706 118.680 120.300 0.143 0.000 2.526 42 Y HA 0.243 4.793 4.550 -0.000 0.000 0.265 42 Y C 0.475 176.479 175.900 0.174 0.000 1.092 42 Y CA -0.254 57.952 58.100 0.176 0.000 1.277 42 Y CB 0.677 39.260 38.460 0.205 0.000 1.228 42 Y HN -0.071 nan 8.280 nan 0.000 0.507 43 V N -2.503 117.562 119.914 0.253 0.000 3.102 43 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 43 V C -0.935 175.249 176.094 0.150 0.000 1.135 43 V CA -1.339 61.040 62.300 0.132 0.000 1.022 43 V CB 2.236 34.066 31.823 0.011 0.000 1.056 43 V HN -0.328 nan 8.190 nan 0.000 0.436 44 V N 1.298 121.282 119.914 0.117 0.000 2.577 44 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 44 V C -0.039 176.125 176.094 0.117 0.000 1.042 44 V CA -0.170 62.230 62.300 0.167 0.000 0.872 44 V CB 1.816 33.754 31.823 0.193 0.000 0.998 44 V HN 1.105 nan 8.190 nan 0.000 0.423 45 S N 4.829 120.603 115.700 0.123 0.000 2.422 45 S HA 0.659 5.129 4.470 -0.000 0.000 0.298 45 S C -0.868 173.799 174.600 0.113 0.000 1.118 45 S CA -0.362 57.894 58.200 0.094 0.000 1.083 45 S CB 0.364 63.604 63.200 0.066 0.000 0.971 45 S HN 0.562 nan 8.310 nan 0.000 0.478 46 L N 6.199 127.502 121.223 0.134 0.000 2.325 46 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 46 L C -0.159 176.798 176.870 0.147 0.000 1.004 46 L CA -0.203 54.725 54.840 0.147 0.000 0.823 46 L CB 1.460 43.620 42.059 0.167 0.000 1.236 46 L HN 0.769 nan 8.230 nan 0.000 0.415 47 N N 3.207 121.961 118.700 0.090 0.000 2.439 47 N HA 0.410 5.150 4.740 -0.000 0.000 0.249 47 N C -0.841 174.705 175.510 0.059 0.000 1.003 47 N CA -0.233 52.846 53.050 0.048 0.000 0.942 47 N CB 0.640 39.145 38.487 0.029 0.000 1.115 47 N HN 0.666 nan 8.380 nan 0.000 0.505 48 S N 1.060 116.792 115.700 0.053 0.000 2.798 48 S HA 0.223 4.693 4.470 -0.000 0.000 0.312 48 S C -0.869 173.743 174.600 0.020 0.000 1.122 48 S CA -0.844 57.400 58.200 0.074 0.000 0.949 48 S CB 1.352 64.677 63.200 0.208 0.000 1.235 48 S HN 0.660 nan 8.310 nan 0.000 0.552 49 Q N 0.848 120.666 119.800 0.030 0.000 2.263 49 Q HA 0.281 4.621 4.340 -0.000 0.000 0.270 49 Q C 0.805 176.804 176.000 -0.000 0.000 1.104 49 Q CA 0.646 56.456 55.803 0.012 0.000 0.909 49 Q CB -0.570 28.177 28.738 0.016 0.000 1.214 49 Q HN 1.124 nan 8.270 nan 0.000 0.400 50 G N 2.748 111.538 108.800 -0.016 0.000 2.196 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 50 G C -0.189 174.675 174.900 -0.059 0.000 0.975 50 G CA 0.647 45.731 45.100 -0.027 0.000 0.648 50 G HN 0.574 nan 8.290 nan 0.000 0.538 51 K N -0.551 119.788 120.400 -0.102 0.000 2.469 51 K HA 0.578 4.898 4.320 -0.000 0.000 0.254 51 K C -0.903 175.491 176.600 -0.343 0.000 0.939 51 K CA -0.949 55.193 56.287 -0.242 0.000 0.812 51 K CB 2.125 34.428 32.500 -0.328 0.000 1.301 51 K HN 0.170 nan 8.250 nan 0.000 0.433 52 Q N 2.245 121.831 119.800 -0.357 0.000 2.331 52 Q HA 0.302 4.642 4.340 -0.000 0.000 0.267 52 Q C -1.395 174.418 176.000 -0.310 0.000 1.006 52 Q CA -0.349 55.306 55.803 -0.247 0.000 0.818 52 Q CB 0.960 29.634 28.738 -0.106 0.000 1.276 52 Q HN 0.509 nan 8.270 nan 0.000 0.450 53 H N 3.783 122.867 119.070 0.024 0.000 2.538 53 H HA 0.450 5.006 4.556 0.000 0.000 0.353 53 H C -1.195 174.143 175.328 0.017 0.000 1.109 53 H CA -0.816 55.250 56.048 0.030 0.000 1.192 53 H CB 1.823 31.625 29.762 0.067 0.000 1.555 53 H HN 0.527 nan 8.280 nan 0.000 0.518 54 L N 4.527 125.815 121.223 0.109 0.000 2.294 54 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 54 L C -0.950 175.889 176.870 -0.052 0.000 1.015 54 L CA -0.272 54.569 54.840 0.003 0.000 0.831 54 L CB 0.236 42.255 42.059 -0.067 0.000 1.217 54 L HN 0.472 nan 8.230 nan 0.000 0.420 55 I N 4.998 125.555 120.570 -0.021 0.000 2.377 55 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 55 I C -0.847 175.217 176.117 -0.088 0.000 0.987 55 I CA -0.786 60.525 61.300 0.018 0.000 1.185 55 I CB 1.215 39.296 38.000 0.135 0.000 1.341 55 I HN 0.430 nan 8.210 nan 0.000 0.455 56 Y N 5.379 125.671 120.300 -0.013 0.000 2.335 56 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 56 Y C 1.430 177.229 175.900 -0.168 0.000 1.094 56 Y CA -0.177 57.794 58.100 -0.214 0.000 1.253 56 Y CB 0.755 38.746 38.460 -0.782 0.000 1.203 56 Y HN 0.479 nan 8.280 nan 0.000 0.508 57 K N 1.469 121.939 120.400 0.116 0.000 2.211 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 57 K C 1.796 178.475 176.600 0.133 0.000 1.047 57 K CA 1.572 57.931 56.287 0.120 0.000 0.935 57 K CB -0.191 32.414 32.500 0.175 0.000 0.728 57 K HN 0.868 nan 8.250 nan 0.000 0.452 58 H N -1.449 117.752 119.070 0.220 0.000 2.518 58 H HA 0.043 4.599 4.556 -0.000 0.000 0.289 58 H C 1.431 176.839 175.328 0.134 0.000 1.051 58 H CA 0.868 57.001 56.048 0.141 0.000 1.280 58 H CB 0.070 29.883 29.762 0.085 0.000 1.380 58 H HN 0.128 nan 8.280 nan 0.000 0.566 59 A N 1.421 124.421 122.820 0.300 0.000 2.308 59 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 59 A C 1.017 178.730 177.584 0.214 0.000 1.216 59 A CA -0.435 51.808 52.037 0.344 0.000 0.864 59 A CB 0.035 19.299 19.000 0.440 0.000 0.902 59 A HN 0.240 nan 8.150 nan 0.000 0.499 60 I N -0.116 120.472 120.570 0.031 0.000 2.428 60 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 60 I C 1.506 177.541 176.117 -0.136 0.000 1.019 60 I CA -0.171 61.003 61.300 -0.209 0.000 1.351 60 I CB 1.801 39.580 38.000 -0.368 0.000 1.412 60 I HN 0.218 nan 8.210 nan 0.000 0.513 61 S N 3.333 118.935 115.700 -0.162 0.000 2.444 61 S HA 0.182 4.652 4.470 -0.000 0.000 0.223 61 S C 0.631 175.146 174.600 -0.142 0.000 1.054 61 S CA 0.605 58.754 58.200 -0.086 0.000 0.947 61 S CB 0.383 63.575 63.200 -0.015 0.000 0.850 61 S HN 0.762 nan 8.310 nan 0.000 0.527 62 T N 0.594 115.025 114.554 -0.205 0.000 2.894 62 T HA 0.558 4.908 4.350 -0.000 0.000 0.309 62 T C -2.033 172.522 174.700 -0.242 0.000 1.208 62 T CA -0.439 61.561 62.100 -0.166 0.000 1.016 62 T CB 1.305 70.102 68.868 -0.119 0.000 1.192 62 T HN 0.213 nan 8.240 nan 0.000 0.491 63 Y N 1.288 121.613 120.300 0.041 0.000 2.409 63 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 63 Y C 0.909 176.832 175.900 0.040 0.000 1.033 63 Y CA -0.762 57.356 58.100 0.031 0.000 1.094 63 Y CB 2.081 40.590 38.460 0.082 0.000 1.210 63 Y HN 0.774 nan 8.280 nan 0.000 0.456 64 T N -0.849 113.798 114.554 0.155 0.000 2.896 64 T HA 0.839 5.189 4.350 -0.000 0.000 0.297 64 T C -1.181 173.497 174.700 -0.038 0.000 1.108 64 T CA -0.737 61.415 62.100 0.087 0.000 1.004 64 T CB 1.317 70.264 68.868 0.131 0.000 1.159 64 T HN 0.372 nan 8.240 nan 0.000 0.499 65 V N 1.111 120.998 119.914 -0.046 0.000 3.166 65 V HA 0.822 4.942 4.120 -0.000 0.000 0.317 65 V C -0.134 175.935 176.094 -0.042 0.000 1.136 65 V CA -0.639 61.599 62.300 -0.105 0.000 1.035 65 V CB 1.130 32.894 31.823 -0.100 0.000 1.110 65 V HN 1.273 nan 8.190 nan 0.000 0.450 66 E N 0.000 120.171 120.200 -0.048 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 66 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440