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 1qvg_1_U DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.545 174.700 -0.259 0.000 1.109 1 T CA 0.000 61.934 62.100 -0.277 0.000 1.349 1 T CB 0.000 68.803 68.868 -0.109 0.000 0.612 2 V N 2.145 122.012 119.914 -0.079 0.000 3.140 2 V HA 0.189 4.309 4.120 0.000 0.000 0.269 2 V C 0.951 177.062 176.094 0.028 0.000 1.149 2 V CA 1.546 63.852 62.300 0.009 0.000 1.162 2 V CB -0.734 31.094 31.823 0.010 0.000 0.756 2 V HN 0.510 nan 8.190 nan 0.000 0.523 3 L N 0.225 121.412 121.223 -0.059 0.000 2.442 3 L HA 0.556 4.896 4.340 0.000 0.000 0.261 3 L C -0.388 176.438 176.870 -0.074 0.000 1.000 3 L CA -0.567 54.268 54.840 -0.008 0.000 0.882 3 L CB 0.914 42.965 42.059 -0.013 0.000 1.207 3 L HN 0.181 nan 8.230 nan 0.000 0.443 4 H N 1.755 120.825 119.070 -0.000 0.000 2.544 4 H HA 0.347 4.903 4.556 -0.000 0.000 0.365 4 H C 1.228 176.556 175.328 -0.000 0.000 1.268 4 H CA -0.119 55.929 56.048 -0.000 0.000 1.400 4 H CB 1.056 30.818 29.762 -0.000 0.000 1.538 4 H HN 0.338 nan 8.280 nan 0.000 0.597 5 V N 0.571 120.565 119.914 0.134 0.000 2.358 5 V HA -0.252 3.868 4.120 0.000 0.000 0.246 5 V C 2.065 178.196 176.094 0.061 0.000 1.047 5 V CA 1.767 64.109 62.300 0.069 0.000 1.035 5 V CB -0.567 31.286 31.823 0.051 0.000 0.658 5 V HN 0.699 nan 8.190 nan 0.000 0.452 6 Q N 0.110 119.952 119.800 0.069 0.000 2.030 6 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 6 Q C 2.284 178.304 176.000 0.033 0.000 0.986 6 Q CA 2.095 57.919 55.803 0.036 0.000 0.843 6 Q CB -0.307 28.441 28.738 0.016 0.000 0.904 6 Q HN 0.732 nan 8.270 nan 0.000 0.420 7 E N 0.493 120.723 120.200 0.049 0.000 2.160 7 E HA -0.188 4.162 4.350 0.000 0.000 0.195 7 E C 1.952 178.572 176.600 0.034 0.000 0.991 7 E CA 0.953 57.378 56.400 0.041 0.000 0.810 7 E CB -0.212 29.527 29.700 0.064 0.000 0.742 7 E HN 0.430 nan 8.360 nan 0.000 0.466 8 I N 0.569 121.161 120.570 0.037 0.000 2.439 8 I HA -0.185 3.985 4.170 0.000 0.000 0.251 8 I C 2.367 178.495 176.117 0.018 0.000 1.139 8 I CA 0.890 62.205 61.300 0.024 0.000 1.438 8 I CB -0.112 37.900 38.000 0.021 0.000 1.085 8 I HN -0.019 nan 8.210 nan 0.000 0.427 9 R N 0.446 120.957 120.500 0.019 0.000 2.200 9 R HA -0.063 4.277 4.340 0.000 0.000 0.208 9 R C 1.142 177.448 176.300 0.011 0.000 1.033 9 R CA 0.714 56.822 56.100 0.013 0.000 1.000 9 R CB -0.023 30.285 30.300 0.013 0.000 0.906 9 R HN 0.268 nan 8.270 nan 0.000 0.462 10 D N 0.042 120.449 120.400 0.012 0.000 2.349 10 D HA 0.007 4.647 4.640 0.000 0.000 0.224 10 D C 0.440 176.744 176.300 0.008 0.000 1.029 10 D CA 0.709 54.714 54.000 0.008 0.000 0.879 10 D CB 0.256 41.060 40.800 0.007 0.000 0.906 10 D HN 0.199 nan 8.370 nan 0.000 0.528 11 M N -0.306 119.299 119.600 0.009 0.000 2.368 11 M HA 0.137 4.617 4.480 0.000 0.000 0.311 11 M C 0.708 177.012 176.300 0.006 0.000 1.168 11 M CA -0.107 55.198 55.300 0.008 0.000 1.044 11 M CB 1.737 34.342 32.600 0.009 0.000 1.506 11 M HN -0.281 nan 8.290 nan 0.000 0.475 12 T N 0.528 115.085 114.554 0.005 0.000 2.922 12 T HA 0.279 4.629 4.350 0.000 0.000 0.285 12 T C -1.927 172.776 174.700 0.004 0.000 1.005 12 T CA -2.007 60.096 62.100 0.004 0.000 1.061 12 T CB 1.080 69.950 68.868 0.003 0.000 1.007 12 T HN 0.344 nan 8.240 nan 0.000 0.502 13 P HA -0.121 nan 4.420 nan 0.000 0.218 13 P C 0.963 178.265 177.300 0.003 0.000 1.150 13 P CA 1.323 64.425 63.100 0.003 0.000 0.841 13 P CB 0.054 31.755 31.700 0.003 0.000 0.784 14 A N -0.772 122.050 122.820 0.003 0.000 2.016 14 A HA -0.143 4.177 4.320 0.000 0.000 0.217 14 A C 2.044 179.630 177.584 0.003 0.000 1.162 14 A CA 1.197 53.236 52.037 0.003 0.000 0.662 14 A CB -0.776 18.225 19.000 0.002 0.000 0.812 14 A HN 0.190 nan 8.150 nan 0.000 0.450 15 E N -0.374 119.828 120.200 0.004 0.000 2.112 15 E HA -0.092 4.258 4.350 0.000 0.000 0.190 15 E C 2.237 178.840 176.600 0.005 0.000 0.979 15 E CA 0.602 57.005 56.400 0.004 0.000 0.814 15 E CB -0.066 29.637 29.700 0.005 0.000 0.762 15 E HN 0.539 nan 8.360 nan 0.000 0.460 16 R N 1.113 121.616 120.500 0.005 0.000 2.066 16 R HA -0.102 4.238 4.340 0.000 0.000 0.232 16 R C 2.195 178.497 176.300 0.003 0.000 1.131 16 R CA 1.269 57.372 56.100 0.005 0.000 0.955 16 R CB -0.165 30.138 30.300 0.004 0.000 0.851 16 R HN 0.168 nan 8.270 nan 0.000 0.432 17 E N 0.516 120.718 120.200 0.003 0.000 2.160 17 E HA -0.202 4.148 4.350 0.000 0.000 0.195 17 E C 1.974 178.575 176.600 0.002 0.000 0.991 17 E CA 1.216 57.617 56.400 0.002 0.000 0.810 17 E CB -0.089 29.612 29.700 0.002 0.000 0.742 17 E HN 0.390 nan 8.360 nan 0.000 0.466 18 A N 1.215 124.036 122.820 0.002 0.000 1.929 18 A HA -0.171 4.149 4.320 0.000 0.000 0.216 18 A C 2.057 179.643 177.584 0.003 0.000 1.176 18 A CA 1.343 53.382 52.037 0.002 0.000 0.628 18 A CB -0.195 18.807 19.000 0.003 0.000 0.816 18 A HN 0.082 nan 8.150 nan 0.000 0.444 19 E N -0.175 120.027 120.200 0.003 0.000 2.072 19 E HA -0.120 4.230 4.350 0.000 0.000 0.191 19 E C 1.731 178.333 176.600 0.002 0.000 0.985 19 E CA 0.909 57.311 56.400 0.004 0.000 0.801 19 E CB -0.425 29.278 29.700 0.005 0.000 0.750 19 E HN 0.356 nan 8.360 nan 0.000 0.452 20 L N 1.327 122.551 121.223 0.002 0.000 1.932 20 L HA -0.199 4.141 4.340 0.000 0.000 0.217 20 L C 1.669 178.539 176.870 -0.000 0.000 1.077 20 L CA 2.374 57.215 54.840 0.000 0.000 0.765 20 L CB -0.947 41.112 42.059 0.000 0.000 0.888 20 L HN 0.147 nan 8.230 nan 0.000 0.433 21 D N -0.436 119.964 120.400 0.000 0.000 2.280 21 D HA -0.211 4.429 4.640 0.000 0.000 0.206 21 D C 1.651 177.952 176.300 0.000 0.000 0.988 21 D CA 1.305 55.305 54.000 0.000 0.000 0.886 21 D CB -0.073 40.728 40.800 0.000 0.000 0.914 21 D HN 0.525 nan 8.370 nan 0.000 0.473 22 D N 0.127 120.528 120.400 0.001 0.000 2.106 22 D HA -0.020 4.620 4.640 0.000 0.000 0.203 22 D C 2.503 178.803 176.300 -0.000 0.000 0.977 22 D CA 0.266 54.266 54.000 0.001 0.000 0.844 22 D CB -0.040 40.761 40.800 0.002 0.000 1.002 22 D HN 0.211 nan 8.370 nan 0.000 0.461 23 L N 0.954 122.177 121.223 -0.001 0.000 2.042 23 L HA -0.177 4.163 4.340 0.000 0.000 0.210 23 L C 2.489 179.358 176.870 -0.003 0.000 1.076 23 L CA 1.154 55.993 54.840 -0.002 0.000 0.749 23 L CB -0.331 41.726 42.059 -0.004 0.000 0.893 23 L HN -0.034 nan 8.230 nan 0.000 0.432 24 K N -0.543 119.856 120.400 -0.002 0.000 2.074 24 K HA -0.188 4.132 4.320 0.000 0.000 0.209 24 K C 2.063 178.662 176.600 -0.002 0.000 1.048 24 K CA 1.993 58.279 56.287 -0.002 0.000 0.926 24 K CB -0.332 32.167 32.500 -0.002 0.000 0.713 24 K HN 0.314 nan 8.250 nan 0.000 0.444 25 T N 0.638 115.191 114.554 -0.001 0.000 2.857 25 T HA -0.129 4.221 4.350 0.000 0.000 0.266 25 T C 1.706 176.405 174.700 -0.001 0.000 1.048 25 T CA 1.050 63.149 62.100 -0.001 0.000 1.139 25 T CB -0.029 68.838 68.868 -0.000 0.000 0.874 25 T HN 0.348 nan 8.240 nan 0.000 0.455 26 E N 0.442 120.641 120.200 -0.001 0.000 2.031 26 E HA -0.148 4.202 4.350 0.000 0.000 0.193 26 E C 2.136 178.735 176.600 -0.002 0.000 0.994 26 E CA 0.907 57.306 56.400 -0.002 0.000 0.800 26 E CB -0.167 29.531 29.700 -0.002 0.000 0.752 26 E HN 0.202 nan 8.360 nan 0.000 0.447 27 L N 0.987 122.208 121.223 -0.003 0.000 1.971 27 L HA -0.214 4.126 4.340 0.000 0.000 0.215 27 L C 2.423 179.292 176.870 -0.003 0.000 1.072 27 L CA 1.712 56.550 54.840 -0.003 0.000 0.758 27 L CB -0.986 41.071 42.059 -0.004 0.000 0.889 27 L HN 0.313 nan 8.230 nan 0.000 0.433 28 L N 0.048 121.270 121.223 -0.002 0.000 2.081 28 L HA -0.271 4.069 4.340 0.000 0.000 0.212 28 L C 2.194 179.063 176.870 -0.002 0.000 1.080 28 L CA 1.928 56.766 54.840 -0.002 0.000 0.754 28 L CB -0.925 41.133 42.059 -0.001 0.000 0.893 28 L HN 0.450 nan 8.230 nan 0.000 0.433 29 N N -0.569 118.130 118.700 -0.002 0.000 2.354 29 N HA -0.016 4.724 4.740 0.000 0.000 0.179 29 N C 1.782 177.292 175.510 -0.002 0.000 1.021 29 N CA 1.117 54.166 53.050 -0.001 0.000 0.887 29 N CB -0.186 38.300 38.487 -0.001 0.000 0.974 29 N HN 0.508 nan 8.380 nan 0.000 0.437 30 A N 1.876 124.695 122.820 -0.002 0.000 1.873 30 A HA -0.097 4.223 4.320 0.000 0.000 0.215 30 A C 2.246 179.828 177.584 -0.002 0.000 1.186 30 A CA 1.053 53.089 52.037 -0.002 0.000 0.616 30 A CB -0.407 18.592 19.000 -0.003 0.000 0.823 30 A HN 0.200 nan 8.150 nan 0.000 0.442 31 R N -0.403 120.095 120.500 -0.002 0.000 2.096 31 R HA -0.075 4.265 4.340 0.000 0.000 0.235 31 R C 2.423 178.722 176.300 -0.002 0.000 1.127 31 R CA 1.164 57.263 56.100 -0.002 0.000 0.968 31 R CB -0.476 29.822 30.300 -0.002 0.000 0.861 31 R HN 0.518 nan 8.270 nan 0.000 0.440 32 A N 0.676 123.495 122.820 -0.001 0.000 1.902 32 A HA -0.106 4.214 4.320 0.000 0.000 0.217 32 A C 2.324 179.907 177.584 -0.001 0.000 1.181 32 A CA 1.337 53.373 52.037 -0.001 0.000 0.623 32 A CB -0.467 18.533 19.000 -0.001 0.000 0.818 32 A HN 0.123 nan 8.150 nan 0.000 0.443 33 V N 0.007 119.920 119.914 -0.001 0.000 2.515 33 V HA -0.264 3.856 4.120 0.000 0.000 0.250 33 V C 2.638 178.732 176.094 -0.001 0.000 1.058 33 V CA 2.191 64.491 62.300 -0.001 0.000 1.064 33 V CB -0.656 31.166 31.823 -0.001 0.000 0.675 33 V HN 0.787 nan 8.190 nan 0.000 0.461 34 Q N -0.045 119.754 119.800 -0.001 0.000 2.137 34 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 34 Q C 2.216 178.215 176.000 -0.001 0.000 0.960 34 Q CA 1.367 57.169 55.803 -0.002 0.000 0.847 34 Q CB -0.196 28.541 28.738 -0.002 0.000 0.915 34 Q HN 0.602 nan 8.270 nan 0.000 0.448 35 A N 0.478 123.298 122.820 -0.001 0.000 2.070 35 A HA 0.026 4.346 4.320 0.000 0.000 0.220 35 A C 1.843 179.426 177.584 -0.001 0.000 1.159 35 A CA 1.325 53.361 52.037 -0.001 0.000 0.656 35 A CB -0.414 18.585 19.000 -0.001 0.000 0.800 35 A HN 0.439 nan 8.150 nan 0.000 0.453 36 A N -1.294 121.526 122.820 -0.001 0.000 2.532 36 A HA 0.461 4.781 4.320 0.000 0.000 0.273 36 A C 1.572 179.155 177.584 -0.001 0.000 1.342 36 A CA 0.794 52.830 52.037 -0.001 0.000 0.929 36 A CB -1.266 17.734 19.000 -0.001 0.000 1.051 36 A HN 1.721 nan 8.150 nan 0.000 0.521 37 G N -0.641 108.158 108.800 -0.001 0.000 2.212 37 G HA2 -0.157 3.803 3.960 0.000 0.000 0.267 37 G HA3 -0.157 3.803 3.960 0.000 0.000 0.267 37 G C 0.802 175.701 174.900 -0.001 0.000 1.002 37 G CA 0.443 45.543 45.100 -0.001 0.000 0.729 37 G HN 1.542 nan 8.290 nan 0.000 0.517 38 G N -0.617 108.183 108.800 -0.001 0.000 2.225 38 G HA2 0.536 4.496 3.960 0.000 0.000 0.245 38 G HA3 0.536 4.496 3.960 0.000 0.000 0.245 38 G C 1.079 175.978 174.900 -0.001 0.000 1.249 38 G CA 0.559 45.659 45.100 -0.001 0.000 0.919 38 G HN 1.362 nan 8.290 nan 0.000 0.486 39 A N 4.616 127.435 122.820 -0.001 0.000 2.081 39 A HA 0.215 4.535 4.320 0.000 0.000 0.214 39 A C 0.230 177.813 177.584 -0.001 0.000 1.158 39 A CA 0.414 52.450 52.037 -0.001 0.000 0.724 39 A CB -0.269 18.731 19.000 -0.001 0.000 0.826 39 A HN 0.575 nan 8.150 nan 0.000 0.463 40 P HA -0.014 nan 4.420 nan 0.000 0.288 40 P C -0.216 177.083 177.300 -0.001 0.000 1.448 40 P CA 0.231 63.331 63.100 -0.001 0.000 0.764 40 P CB -0.550 31.150 31.700 -0.000 0.000 1.472 41 E N 0.978 121.177 120.200 -0.001 0.000 2.421 41 E HA 0.205 4.555 4.350 0.000 0.000 0.253 41 E C 0.479 177.078 176.600 -0.002 0.000 1.277 41 E CA -0.186 56.213 56.400 -0.002 0.000 0.968 41 E CB 0.241 29.940 29.700 -0.002 0.000 1.040 41 E HN 0.088 nan 8.360 nan 0.000 0.512 42 N N 0.422 119.120 118.700 -0.002 0.000 2.728 42 N HA 0.079 4.819 4.740 0.000 0.000 0.221 42 N C -2.423 173.085 175.510 -0.004 0.000 1.412 42 N CA -0.424 52.625 53.050 -0.003 0.000 1.003 42 N CB 0.979 39.464 38.487 -0.002 0.000 1.525 42 N HN 0.190 nan 8.380 nan 0.000 0.552 43 P HA -0.249 nan 4.420 nan 0.000 0.228 43 P C 1.531 178.828 177.300 -0.006 0.000 1.153 43 P CA 1.875 64.973 63.100 -0.004 0.000 0.897 43 P CB 0.127 31.825 31.700 -0.004 0.000 0.782 44 G N -1.386 107.410 108.800 -0.006 0.000 2.462 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 44 G C 1.651 176.544 174.900 -0.011 0.000 1.121 44 G CA 0.622 45.717 45.100 -0.008 0.000 0.758 44 G HN 0.298 nan 8.290 nan 0.000 0.559 45 R N -0.652 119.842 120.500 -0.009 0.000 2.075 45 R HA 0.255 4.595 4.340 0.000 0.000 0.220 45 R C 2.446 178.740 176.300 -0.010 0.000 1.118 45 R CA 0.427 56.521 56.100 -0.010 0.000 0.986 45 R CB -0.359 29.937 30.300 -0.008 0.000 0.884 45 R HN 0.401 nan 8.270 nan 0.000 0.439 46 I N 1.722 122.287 120.570 -0.008 0.000 2.530 46 I HA -0.313 3.857 4.170 0.000 0.000 0.257 46 I C 2.271 178.383 176.117 -0.009 0.000 1.179 46 I CA 1.435 62.731 61.300 -0.007 0.000 1.440 46 I CB 0.031 38.027 38.000 -0.006 0.000 1.087 46 I HN 0.093 nan 8.210 nan 0.000 0.440 47 K N 0.310 120.704 120.400 -0.010 0.000 2.098 47 K HA -0.136 4.184 4.320 0.000 0.000 0.203 47 K C 1.929 178.520 176.600 -0.015 0.000 1.051 47 K CA 0.862 57.143 56.287 -0.011 0.000 0.957 47 K CB 0.012 32.506 32.500 -0.011 0.000 0.738 47 K HN 0.200 nan 8.250 nan 0.000 0.447 48 E N 1.338 121.527 120.200 -0.018 0.000 2.077 48 E HA -0.172 4.178 4.350 0.000 0.000 0.193 48 E C 2.101 178.688 176.600 -0.022 0.000 0.989 48 E CA 0.885 57.270 56.400 -0.024 0.000 0.800 48 E CB -0.261 29.422 29.700 -0.028 0.000 0.746 48 E HN 0.354 nan 8.360 nan 0.000 0.452 49 L N 0.507 121.720 121.223 -0.016 0.000 2.189 49 L HA -0.218 4.122 4.340 0.000 0.000 0.214 49 L C 2.560 179.422 176.870 -0.012 0.000 1.097 49 L CA 1.229 56.061 54.840 -0.013 0.000 0.764 49 L CB -0.198 41.855 42.059 -0.009 0.000 0.900 49 L HN 0.080 nan 8.230 nan 0.000 0.436 50 R N -0.434 120.058 120.500 -0.012 0.000 2.075 50 R HA -0.084 4.256 4.340 0.000 0.000 0.226 50 R C 2.261 178.553 176.300 -0.013 0.000 1.114 50 R CA 0.835 56.928 56.100 -0.011 0.000 0.972 50 R CB -0.126 30.168 30.300 -0.010 0.000 0.869 50 R HN 0.308 nan 8.270 nan 0.000 0.437 51 K N 0.673 121.063 120.400 -0.017 0.000 2.057 51 K HA -0.020 4.300 4.320 0.000 0.000 0.206 51 K C 2.205 178.792 176.600 -0.023 0.000 1.050 51 K CA 1.188 57.462 56.287 -0.021 0.000 0.935 51 K CB -0.103 32.381 32.500 -0.027 0.000 0.715 51 K HN 0.109 nan 8.250 nan 0.000 0.439 52 A N 1.859 124.664 122.820 -0.025 0.000 1.865 52 A HA -0.176 4.144 4.320 0.000 0.000 0.217 52 A C 2.132 179.707 177.584 -0.014 0.000 1.191 52 A CA 1.402 53.425 52.037 -0.024 0.000 0.623 52 A CB -0.708 18.278 19.000 -0.022 0.000 0.826 52 A HN 0.181 nan 8.150 nan 0.000 0.444 53 I N -0.214 120.349 120.570 -0.012 0.000 2.264 53 I HA -0.334 3.836 4.170 0.000 0.000 0.248 53 I C 2.957 179.070 176.117 -0.007 0.000 1.111 53 I CA 1.102 62.397 61.300 -0.008 0.000 1.382 53 I CB -0.433 37.563 38.000 -0.007 0.000 1.060 53 I HN 0.395 nan 8.210 nan 0.000 0.418 54 A N 1.120 123.935 122.820 -0.009 0.000 1.858 54 A HA -0.205 4.115 4.320 0.000 0.000 0.216 54 A C 2.412 179.992 177.584 -0.006 0.000 1.190 54 A CA 1.518 53.551 52.037 -0.007 0.000 0.617 54 A CB -0.624 18.371 19.000 -0.009 0.000 0.827 54 A HN 0.295 nan 8.150 nan 0.000 0.443 55 R N -0.396 120.098 120.500 -0.009 0.000 2.094 55 R HA -0.167 4.173 4.340 0.000 0.000 0.239 55 R C 2.084 178.383 176.300 -0.002 0.000 1.137 55 R CA 1.869 57.965 56.100 -0.006 0.000 0.943 55 R CB -0.774 29.520 30.300 -0.011 0.000 0.850 55 R HN 0.583 nan 8.270 nan 0.000 0.433 56 I N 1.138 121.706 120.570 -0.003 0.000 2.151 56 I HA -0.341 3.829 4.170 0.000 0.000 0.243 56 I C 2.372 178.489 176.117 0.000 0.000 1.080 56 I CA 1.617 62.917 61.300 0.000 0.000 1.339 56 I CB -0.369 37.631 38.000 -0.000 0.000 1.039 56 I HN 0.217 nan 8.210 nan 0.000 0.409 57 K N 0.114 120.513 120.400 -0.001 0.000 2.097 57 K HA -0.140 4.180 4.320 0.000 0.000 0.206 57 K C 2.111 178.711 176.600 -0.000 0.000 1.049 57 K CA 1.861 58.147 56.287 -0.001 0.000 0.933 57 K CB -0.289 32.210 32.500 -0.002 0.000 0.717 57 K HN 0.356 nan 8.250 nan 0.000 0.442 58 T N 1.928 116.482 114.554 -0.000 0.000 2.708 58 T HA -0.106 4.244 4.350 0.000 0.000 0.266 58 T C 1.841 176.542 174.700 0.002 0.000 1.037 58 T CA 1.039 63.139 62.100 0.000 0.000 1.146 58 T CB -0.079 68.789 68.868 -0.000 0.000 0.865 58 T HN 0.055 nan 8.240 nan 0.000 0.435 59 I N 1.751 122.323 120.570 0.003 0.000 2.226 59 I HA -0.139 4.031 4.170 0.000 0.000 0.245 59 I C 2.548 178.667 176.117 0.004 0.000 1.100 59 I CA 1.310 62.612 61.300 0.004 0.000 1.374 59 I CB -1.470 36.534 38.000 0.006 0.000 1.057 59 I HN 0.392 nan 8.210 nan 0.000 0.413 60 Q N 0.558 120.359 119.800 0.003 0.000 2.152 60 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 60 Q C 2.307 178.308 176.000 0.002 0.000 0.985 60 Q CA 1.762 57.567 55.803 0.002 0.000 0.863 60 Q CB -0.448 28.291 28.738 0.002 0.000 0.904 60 Q HN 0.646 nan 8.270 nan 0.000 0.422 61 G N 0.920 109.721 108.800 0.002 0.000 2.394 61 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 61 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 61 G C 1.110 176.011 174.900 0.002 0.000 1.165 61 G CA 0.454 45.554 45.100 0.002 0.000 0.784 61 G HN 0.313 nan 8.290 nan 0.000 0.535 62 E N 0.626 120.827 120.200 0.002 0.000 2.031 62 E HA -0.108 4.242 4.350 0.000 0.000 0.193 62 E C 2.335 178.937 176.600 0.003 0.000 0.994 62 E CA 1.029 57.430 56.400 0.003 0.000 0.800 62 E CB -0.088 29.614 29.700 0.004 0.000 0.752 62 E HN 0.303 nan 8.360 nan 0.000 0.447 63 E N -0.308 119.894 120.200 0.003 0.000 2.338 63 E HA -0.064 4.286 4.350 0.000 0.000 0.197 63 E C 1.212 177.814 176.600 0.003 0.000 1.007 63 E CA 0.870 57.272 56.400 0.003 0.000 0.849 63 E CB 0.129 29.831 29.700 0.004 0.000 0.774 63 E HN 0.442 nan 8.360 nan 0.000 0.506 64 G N 1.784 110.586 108.800 0.002 0.000 2.165 64 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 64 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 64 G C -0.535 174.366 174.900 0.002 0.000 1.035 64 G CA 0.178 45.279 45.100 0.002 0.000 0.744 64 G HN 0.319 nan 8.290 nan 0.000 0.501 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000