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 2z9h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAVVTGQI VCTVRHHGLA HDKLLMVEMI DPQGNPDGQC AVAIDNIGAG DATA SEQUENCE TGEWVLLVSG SSARQAHKSE TSPVDLCVIG IVDEVVSGGQ VIFHKLE 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 0.675 121.066 120.400 -0.015 0.000 2.469 2 K HA 0.797 5.117 4.320 -0.000 0.000 0.254 2 K C -1.617 174.958 176.600 -0.041 0.000 0.939 2 K CA -0.789 55.480 56.287 -0.030 0.000 0.812 2 K CB 2.396 34.869 32.500 -0.045 0.000 1.301 2 K HN 0.610 nan 8.250 nan 0.000 0.433 3 L N 2.129 123.316 121.223 -0.060 0.000 2.326 3 L HA 0.572 4.911 4.340 -0.000 0.000 0.278 3 L C -0.043 176.692 176.870 -0.226 0.000 1.092 3 L CA -0.321 54.459 54.840 -0.099 0.000 0.810 3 L CB 1.317 43.337 42.059 -0.065 0.000 1.153 3 L HN 0.733 nan 8.230 nan 0.000 0.439 4 A N 2.686 125.346 122.820 -0.266 0.000 2.566 4 A HA 0.803 5.123 4.320 -0.000 0.000 0.292 4 A C -0.943 176.362 177.584 -0.465 0.000 1.112 4 A CA -0.569 51.261 52.037 -0.344 0.000 0.707 4 A CB 2.079 20.960 19.000 -0.199 0.000 1.302 4 A HN 0.470 nan 8.150 nan 0.000 0.409 5 V N -0.483 119.142 119.914 -0.481 0.000 2.417 5 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 5 V C -0.124 175.865 176.094 -0.175 0.000 1.024 5 V CA -0.778 61.278 62.300 -0.406 0.000 0.861 5 V CB 0.895 32.434 31.823 -0.474 0.000 0.985 5 V HN 0.699 nan 8.190 nan 0.000 0.436 6 V N 5.599 125.467 119.914 -0.076 0.000 2.420 6 V HA 0.076 4.196 4.120 -0.000 0.000 0.274 6 V C 1.799 177.878 176.094 -0.025 0.000 1.003 6 V CA 1.113 63.393 62.300 -0.034 0.000 1.092 6 V CB 0.123 31.950 31.823 0.007 0.000 1.002 6 V HN 1.170 nan 8.190 nan 0.000 0.473 7 T N 1.236 115.766 114.554 -0.039 0.000 3.057 7 T HA 0.454 4.804 4.350 -0.000 0.000 0.254 7 T C 0.840 175.533 174.700 -0.013 0.000 1.094 7 T CA 0.524 62.607 62.100 -0.028 0.000 1.088 7 T CB 0.598 69.440 68.868 -0.044 0.000 0.934 7 T HN 0.945 nan 8.240 nan 0.000 0.497 8 G N -0.632 108.161 108.800 -0.012 0.000 2.474 8 G HA2 0.532 4.492 3.960 -0.000 0.000 0.234 8 G HA3 0.532 4.492 3.960 -0.000 0.000 0.234 8 G C -2.184 172.713 174.900 -0.005 0.000 1.204 8 G CA -0.711 44.386 45.100 -0.005 0.000 0.939 8 G HN 0.328 nan 8.290 nan 0.000 0.491 9 Q N -0.957 118.840 119.800 -0.004 0.000 2.482 9 Q HA 0.536 4.876 4.340 -0.000 0.000 0.286 9 Q C -1.745 174.252 176.000 -0.004 0.000 1.007 9 Q CA -0.820 54.981 55.803 -0.003 0.000 0.801 9 Q CB 2.668 31.408 28.738 0.003 0.000 1.455 9 Q HN 0.439 nan 8.270 nan 0.000 0.398 10 I N 1.816 122.384 120.570 -0.004 0.000 2.545 10 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 10 I C -0.537 175.581 176.117 0.001 0.000 1.040 10 I CA -0.774 60.524 61.300 -0.004 0.000 1.068 10 I CB 1.796 39.790 38.000 -0.009 0.000 1.251 10 I HN 0.305 nan 8.210 nan 0.000 0.424 11 V N 4.928 124.844 119.914 0.003 0.000 2.334 11 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 11 V C -0.373 175.726 176.094 0.009 0.000 1.016 11 V CA -0.364 61.940 62.300 0.007 0.000 0.832 11 V CB 1.492 33.318 31.823 0.006 0.000 0.999 11 V HN 0.836 nan 8.190 nan 0.000 0.439 12 C N 4.041 123.350 119.300 0.016 0.000 2.362 12 C HA 0.303 4.763 4.460 -0.000 0.000 0.309 12 C C 1.848 176.856 174.990 0.030 0.000 1.110 12 C CA -0.365 58.664 59.018 0.019 0.000 1.485 12 C CB 0.286 28.037 27.740 0.018 0.000 1.949 12 C HN 0.977 nan 8.230 nan 0.000 0.419 13 T N 1.012 115.580 114.554 0.024 0.000 2.737 13 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 13 T C 0.914 175.637 174.700 0.039 0.000 1.038 13 T CA 1.208 63.325 62.100 0.028 0.000 1.144 13 T CB 0.049 68.927 68.868 0.016 0.000 0.866 13 T HN 0.489 nan 8.240 nan 0.000 0.434 14 V N 4.189 124.121 119.914 0.030 0.000 2.368 14 V HA 0.475 4.595 4.120 -0.000 0.000 0.266 14 V C 0.078 176.192 176.094 0.033 0.000 1.045 14 V CA -0.590 61.729 62.300 0.031 0.000 0.899 14 V CB 0.018 31.852 31.823 0.018 0.000 1.006 14 V HN 0.507 nan 8.190 nan 0.000 0.470 15 R N 2.597 123.124 120.500 0.046 0.000 2.710 15 R HA 0.490 4.830 4.340 -0.000 0.000 0.270 15 R C -0.575 175.764 176.300 0.064 0.000 1.021 15 R CA -0.992 55.141 56.100 0.054 0.000 0.889 15 R CB 0.948 31.287 30.300 0.065 0.000 1.243 15 R HN 0.567 nan 8.270 nan 0.000 0.464 16 H N 2.990 122.025 119.070 -0.058 0.000 3.034 16 H HA -0.051 4.505 4.556 -0.000 0.000 0.324 16 H C 0.924 176.173 175.328 -0.133 0.000 1.015 16 H CA 1.234 57.193 56.048 -0.148 0.000 1.429 16 H CB 0.802 30.451 29.762 -0.188 0.000 1.429 16 H HN 0.897 nan 8.280 nan 0.000 0.585 17 H N 2.469 121.702 119.070 0.271 0.000 2.387 17 H HA -0.098 4.457 4.556 -0.000 0.000 0.299 17 H C 1.579 177.015 175.328 0.181 0.000 1.099 17 H CA 1.019 57.169 56.048 0.171 0.000 1.315 17 H CB -0.461 29.351 29.762 0.082 0.000 1.380 17 H HN 0.637 nan 8.280 nan 0.000 0.513 18 G N 1.060 109.996 108.800 0.227 0.000 2.776 18 G HA2 0.033 3.993 3.960 -0.000 0.000 0.209 18 G HA3 0.033 3.993 3.960 -0.000 0.000 0.209 18 G C 1.545 176.462 174.900 0.028 0.000 1.145 18 G CA -0.076 45.069 45.100 0.075 0.000 0.791 18 G HN 0.366 nan 8.290 nan 0.000 0.530 19 L N -0.610 120.614 121.223 0.002 0.000 2.567 19 L HA 0.375 4.715 4.340 -0.000 0.000 0.225 19 L C 1.946 178.857 176.870 0.068 0.000 1.119 19 L CA 0.227 55.054 54.840 -0.022 0.000 0.871 19 L CB -0.289 41.741 42.059 -0.049 0.000 1.036 19 L HN 0.373 nan 8.230 nan 0.000 0.459 20 A N 0.666 123.513 122.820 0.046 0.000 5.581 20 A HA -0.356 3.964 4.320 -0.000 0.000 0.286 20 A C 0.438 177.916 177.584 -0.176 0.000 2.048 20 A CA 1.529 53.513 52.037 -0.090 0.000 0.715 20 A CB -1.137 17.872 19.000 0.015 0.000 1.192 20 A HN 0.587 nan 8.150 nan 0.000 0.364 21 H N 0.270 119.389 119.070 0.080 0.000 2.481 21 H HA 0.344 4.900 4.556 -0.000 0.000 0.273 21 H C -0.763 174.598 175.328 0.056 0.000 1.145 21 H CA -0.370 55.712 56.048 0.058 0.000 0.964 21 H CB 0.109 29.898 29.762 0.045 0.000 1.722 21 H HN 0.525 nan 8.280 nan 0.000 0.573 22 D N 1.264 121.753 120.400 0.148 0.000 2.358 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.244 22 D C 0.447 176.791 176.300 0.074 0.000 1.163 22 D CA -0.085 53.983 54.000 0.114 0.000 0.945 22 D CB 1.387 42.271 40.800 0.141 0.000 1.152 22 D HN 0.217 nan 8.370 nan 0.000 0.451 23 K N 0.216 120.648 120.400 0.055 0.000 2.154 23 K HA 0.296 4.616 4.320 -0.000 0.000 0.264 23 K C -0.884 175.722 176.600 0.010 0.000 1.008 23 K CA -0.515 55.792 56.287 0.034 0.000 0.937 23 K CB 0.477 32.996 32.500 0.032 0.000 1.002 23 K HN 0.076 nan 8.250 nan 0.000 0.469 24 L N 4.726 125.951 121.223 0.003 0.000 2.366 24 L HA 0.315 4.655 4.340 -0.000 0.000 0.266 24 L C -1.282 175.581 176.870 -0.012 0.000 1.010 24 L CA -0.469 54.362 54.840 -0.014 0.000 0.879 24 L CB 0.849 42.900 42.059 -0.014 0.000 1.228 24 L HN 0.455 nan 8.230 nan 0.000 0.439 25 L N 3.689 124.902 121.223 -0.016 0.000 2.334 25 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 25 L C 0.323 177.178 176.870 -0.025 0.000 1.075 25 L CA -0.232 54.599 54.840 -0.015 0.000 0.804 25 L CB 1.111 43.162 42.059 -0.012 0.000 1.174 25 L HN 0.407 nan 8.230 nan 0.000 0.438 26 M N 4.372 123.957 119.600 -0.025 0.000 2.143 26 M HA 0.329 4.809 4.480 -0.000 0.000 0.348 26 M C -0.461 175.811 176.300 -0.045 0.000 1.375 26 M CA -0.402 54.878 55.300 -0.033 0.000 1.124 26 M CB 0.888 33.471 32.600 -0.028 0.000 1.669 26 M HN 0.386 nan 8.290 nan 0.000 0.469 27 V N 1.755 121.634 119.914 -0.058 0.000 2.628 27 V HA 0.678 4.797 4.120 -0.000 0.000 0.306 27 V C -0.661 175.374 176.094 -0.098 0.000 1.045 27 V CA -0.826 61.424 62.300 -0.082 0.000 0.905 27 V CB 2.123 33.896 31.823 -0.082 0.000 0.997 27 V HN 0.896 nan 8.190 nan 0.000 0.436 28 E N 4.375 124.495 120.200 -0.133 0.000 2.187 28 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 28 E C -0.467 176.011 176.600 -0.204 0.000 0.896 28 E CA -1.021 55.292 56.400 -0.144 0.000 0.766 28 E CB 1.559 31.178 29.700 -0.134 0.000 1.142 28 E HN 0.751 nan 8.360 nan 0.000 0.408 29 M N 2.668 122.163 119.600 -0.174 0.000 2.167 29 M HA 0.254 4.734 4.480 -0.000 0.000 0.300 29 M C 0.089 176.230 176.300 -0.264 0.000 1.171 29 M CA -0.093 55.089 55.300 -0.198 0.000 1.171 29 M CB -0.048 32.471 32.600 -0.134 0.000 1.396 29 M HN 0.499 nan 8.290 nan 0.000 0.466 30 I N 0.773 121.172 120.570 -0.285 0.000 2.689 30 I HA 0.291 4.461 4.170 -0.000 0.000 0.299 30 I C -0.515 175.501 176.117 -0.167 0.000 1.059 30 I CA -0.937 60.169 61.300 -0.325 0.000 1.055 30 I CB 1.872 39.510 38.000 -0.603 0.000 1.243 30 I HN 0.599 nan 8.210 nan 0.000 0.425 31 D N 5.739 126.073 120.400 -0.110 0.000 2.385 31 D HA 0.444 5.084 4.640 -0.000 0.000 0.254 31 D C -2.132 174.169 176.300 0.002 0.000 1.053 31 D CA -1.882 52.091 54.000 -0.045 0.000 0.992 31 D CB 0.564 41.345 40.800 -0.033 0.000 1.145 31 D HN 0.119 nan 8.370 nan 0.000 0.523 32 P HA -0.268 nan 4.420 nan 0.000 0.218 32 P C 1.238 178.577 177.300 0.065 0.000 1.154 32 P CA 1.799 64.924 63.100 0.041 0.000 0.872 32 P CB -0.099 31.618 31.700 0.029 0.000 0.790 33 Q N -0.484 119.351 119.800 0.057 0.000 2.482 33 Q HA 0.063 4.403 4.340 -0.000 0.000 0.209 33 Q C 0.965 177.034 176.000 0.117 0.000 0.961 33 Q CA 1.298 57.145 55.803 0.073 0.000 0.945 33 Q CB -0.792 27.977 28.738 0.052 0.000 1.012 33 Q HN 0.296 nan 8.270 nan 0.000 0.515 34 G N 0.997 109.886 108.800 0.149 0.000 2.140 34 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.211 34 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.211 34 G C -0.564 174.486 174.900 0.251 0.000 1.013 34 G CA 0.035 45.315 45.100 0.299 0.000 0.705 34 G HN 0.429 nan 8.290 nan 0.000 0.508 35 N N 0.332 119.073 118.700 0.068 0.000 2.269 35 N HA 0.637 5.376 4.740 -0.000 0.000 0.304 35 N C -2.801 172.646 175.510 -0.105 0.000 1.072 35 N CA -1.750 51.307 53.050 0.012 0.000 0.802 35 N CB 2.259 40.760 38.487 0.024 0.000 1.348 35 N HN -0.088 nan 8.380 nan 0.000 0.484 36 P HA 0.017 nan 4.420 nan 0.000 0.260 36 P C -0.562 176.672 177.300 -0.110 0.000 1.207 36 P CA 0.132 63.132 63.100 -0.166 0.000 0.780 36 P CB 0.298 31.920 31.700 -0.130 0.000 0.789 37 D N 2.484 122.811 120.400 -0.121 0.000 2.380 37 D HA 0.174 4.814 4.640 -0.000 0.000 0.254 37 D C 1.835 178.091 176.300 -0.074 0.000 1.288 37 D CA 0.081 54.031 54.000 -0.084 0.000 1.008 37 D CB 0.372 41.120 40.800 -0.086 0.000 1.099 37 D HN 0.262 nan 8.370 nan 0.000 0.537 38 G N -0.713 108.053 108.800 -0.056 0.000 2.414 38 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.215 38 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.215 38 G C 0.187 175.054 174.900 -0.055 0.000 1.188 38 G CA 0.345 45.416 45.100 -0.048 0.000 0.783 38 G HN 0.560 nan 8.290 nan 0.000 0.537 39 Q N -0.165 119.601 119.800 -0.057 0.000 2.368 39 Q HA 0.268 4.608 4.340 -0.000 0.000 0.331 39 Q C -0.537 175.423 176.000 -0.067 0.000 1.086 39 Q CA -0.009 55.759 55.803 -0.058 0.000 1.031 39 Q CB 0.454 29.156 28.738 -0.059 0.000 1.125 39 Q HN 0.336 nan 8.270 nan 0.000 0.389 40 C N 1.443 120.708 119.300 -0.058 0.000 3.154 40 C HA 1.010 5.470 4.460 -0.000 0.000 0.312 40 C C -0.316 174.642 174.990 -0.053 0.000 1.349 40 C CA -0.366 58.616 59.018 -0.061 0.000 1.518 40 C CB 1.819 29.527 27.740 -0.054 0.000 1.934 40 C HN 0.967 nan 8.230 nan 0.000 0.462 41 A N 0.211 122.999 122.820 -0.053 0.000 2.483 41 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 41 A C -2.047 175.509 177.584 -0.046 0.000 1.077 41 A CA -0.331 51.677 52.037 -0.047 0.000 0.633 41 A CB 0.315 19.285 19.000 -0.049 0.000 1.318 41 A HN 0.869 nan 8.150 nan 0.000 0.455 42 V N 0.317 120.205 119.914 -0.044 0.000 2.459 42 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 42 V C 0.364 176.429 176.094 -0.049 0.000 1.029 42 V CA 0.115 62.389 62.300 -0.043 0.000 0.874 42 V CB 1.147 32.947 31.823 -0.039 0.000 0.985 42 V HN 1.719 nan 8.190 nan 0.000 0.438 43 A N 4.793 127.585 122.820 -0.048 0.000 2.365 43 A HA 0.835 5.154 4.320 -0.000 0.000 0.318 43 A C -0.692 176.859 177.584 -0.054 0.000 1.091 43 A CA -0.631 51.375 52.037 -0.052 0.000 0.763 43 A CB 1.241 20.216 19.000 -0.043 0.000 1.248 43 A HN 0.857 nan 8.150 nan 0.000 0.442 44 I N 0.687 121.210 120.570 -0.078 0.000 2.720 44 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 44 I C -0.715 175.385 176.117 -0.028 0.000 1.090 44 I CA 0.270 61.517 61.300 -0.089 0.000 1.384 44 I CB 1.054 38.920 38.000 -0.224 0.000 1.420 44 I HN 0.760 nan 8.210 nan 0.000 0.575 45 D N 4.567 124.971 120.400 0.007 0.000 2.764 45 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 45 D C -0.483 175.857 176.300 0.065 0.000 1.347 45 D CA -0.572 53.451 54.000 0.038 0.000 0.953 45 D CB 0.838 41.653 40.800 0.024 0.000 1.476 45 D HN 0.542 nan 8.370 nan 0.000 0.585 46 N N 4.173 122.923 118.700 0.084 0.000 2.184 46 N HA 0.055 4.795 4.740 -0.000 0.000 0.206 46 N C 1.190 176.730 175.510 0.051 0.000 1.151 46 N CA -0.116 52.979 53.050 0.075 0.000 0.878 46 N CB 0.160 38.698 38.487 0.085 0.000 1.014 46 N HN 0.459 nan 8.380 nan 0.000 0.512 47 I N 0.662 121.260 120.570 0.046 0.000 2.286 47 I HA -0.014 4.155 4.170 -0.000 0.000 0.245 47 I C 0.997 177.136 176.117 0.036 0.000 1.104 47 I CA 1.594 62.916 61.300 0.037 0.000 1.397 47 I CB -0.249 37.773 38.000 0.037 0.000 1.072 47 I HN 0.416 nan 8.210 nan 0.000 0.417 48 G N 1.142 109.965 108.800 0.038 0.000 2.337 48 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.134 48 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.134 48 G C 0.091 175.014 174.900 0.038 0.000 1.052 48 G CA -0.255 44.867 45.100 0.036 0.000 0.737 48 G HN 0.524 nan 8.290 nan 0.000 0.485 49 A N -0.333 122.511 122.820 0.040 0.000 2.407 49 A HA 0.822 5.142 4.320 -0.000 0.000 0.248 49 A C 1.027 178.636 177.584 0.042 0.000 1.082 49 A CA 0.760 52.824 52.037 0.046 0.000 0.785 49 A CB 0.876 19.903 19.000 0.046 0.000 1.020 49 A HN 1.860 nan 8.150 nan 0.000 0.489 50 G N -0.349 108.481 108.800 0.051 0.000 2.473 50 G HA2 0.509 4.469 3.960 -0.000 0.000 0.321 50 G HA3 0.509 4.469 3.960 -0.000 0.000 0.321 50 G C -0.028 174.904 174.900 0.053 0.000 1.200 50 G CA 0.005 45.133 45.100 0.046 0.000 0.963 50 G HN 0.906 nan 8.290 nan 0.000 0.483 51 T N -0.828 113.752 114.554 0.043 0.000 2.934 51 T HA 0.403 4.752 4.350 -0.000 0.000 0.306 51 T C 1.680 176.419 174.700 0.065 0.000 1.042 51 T CA 2.073 64.198 62.100 0.042 0.000 1.145 51 T CB 0.046 68.932 68.868 0.030 0.000 0.982 51 T HN 2.129 nan 8.240 nan 0.000 0.544 52 G N 3.903 112.749 108.800 0.077 0.000 2.358 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 52 G C 0.057 175.080 174.900 0.205 0.000 1.073 52 G CA 0.190 45.364 45.100 0.125 0.000 0.635 52 G HN 0.789 nan 8.290 nan 0.000 0.509 53 E N 0.171 120.481 120.200 0.183 0.000 2.398 53 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 53 E C -0.253 176.519 176.600 0.286 0.000 1.046 53 E CA -0.273 56.275 56.400 0.247 0.000 0.908 53 E CB 0.466 30.267 29.700 0.169 0.000 0.963 53 E HN 0.339 nan 8.360 nan 0.000 0.431 54 W N 1.998 123.252 121.300 -0.077 0.000 2.313 54 W HA 0.342 5.002 4.660 0.000 0.000 0.328 54 W C -0.177 176.306 176.519 -0.060 0.000 1.197 54 W CA -0.551 56.675 57.345 -0.198 0.000 1.235 54 W CB 0.658 29.804 29.460 -0.523 0.000 1.158 54 W HN 0.209 nan 8.180 nan 0.000 0.578 55 V N 1.536 121.519 119.914 0.115 0.000 3.007 55 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 55 V C -1.413 174.707 176.094 0.044 0.000 1.120 55 V CA -1.476 60.870 62.300 0.076 0.000 0.980 55 V CB 1.668 33.511 31.823 0.033 0.000 1.033 55 V HN 0.319 nan 8.190 nan 0.000 0.429 56 L N 3.388 124.640 121.223 0.049 0.000 2.275 56 L HA 0.667 5.007 4.340 -0.000 0.000 0.288 56 L C -0.623 176.253 176.870 0.011 0.000 1.046 56 L CA -0.084 54.775 54.840 0.031 0.000 0.805 56 L CB 0.808 42.894 42.059 0.044 0.000 1.193 56 L HN 0.736 nan 8.230 nan 0.000 0.426 57 L N 5.633 126.852 121.223 -0.006 0.000 2.329 57 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 57 L C -0.601 176.262 176.870 -0.010 0.000 1.014 57 L CA -0.837 53.995 54.840 -0.014 0.000 0.814 57 L CB 2.005 44.043 42.059 -0.034 0.000 1.257 57 L HN 0.385 nan 8.230 nan 0.000 0.424 58 V N 2.374 122.284 119.914 -0.006 0.000 2.667 58 V HA 0.742 4.861 4.120 -0.000 0.000 0.308 58 V C -0.160 175.927 176.094 -0.012 0.000 1.048 58 V CA -0.119 62.178 62.300 -0.005 0.000 0.928 58 V CB 2.304 34.129 31.823 0.003 0.000 1.004 58 V HN 0.939 nan 8.190 nan 0.000 0.444 59 S N 3.882 119.575 115.700 -0.013 0.000 2.671 59 S HA 0.984 5.453 4.470 -0.000 0.000 0.299 59 S C 0.246 174.837 174.600 -0.015 0.000 1.116 59 S CA -0.036 58.153 58.200 -0.018 0.000 0.912 59 S CB 1.388 64.575 63.200 -0.022 0.000 1.130 59 S HN 2.435 nan 8.310 nan 0.000 0.501 60 G N 1.621 110.410 108.800 -0.018 0.000 2.601 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 60 G C 0.899 175.792 174.900 -0.012 0.000 1.294 60 G CA 0.729 45.819 45.100 -0.016 0.000 0.912 60 G HN 1.968 nan 8.290 nan 0.000 0.574 61 S N -0.723 114.971 115.700 -0.009 0.000 2.402 61 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 61 S C 2.417 177.017 174.600 0.000 0.000 1.030 61 S CA 2.451 60.649 58.200 -0.004 0.000 1.003 61 S CB -0.616 62.582 63.200 -0.003 0.000 0.813 61 S HN 1.360 nan 8.310 nan 0.000 0.477 62 S N 2.565 118.265 115.700 0.000 0.000 2.383 62 S HA 0.017 4.487 4.470 -0.000 0.000 0.229 62 S C 2.326 176.932 174.600 0.010 0.000 1.030 62 S CA 1.030 59.233 58.200 0.004 0.000 1.002 62 S CB -0.817 62.384 63.200 0.002 0.000 0.829 62 S HN 0.786 nan 8.310 nan 0.000 0.467 63 A N 2.044 124.868 122.820 0.006 0.000 1.902 63 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 63 A C 2.180 179.783 177.584 0.033 0.000 1.181 63 A CA 1.212 53.256 52.037 0.012 0.000 0.623 63 A CB -0.451 18.543 19.000 -0.009 0.000 0.818 63 A HN 0.408 nan 8.150 nan 0.000 0.443 64 R N -0.724 119.789 120.500 0.021 0.000 2.073 64 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 64 R C 2.442 178.771 176.300 0.049 0.000 1.134 64 R CA 1.495 57.617 56.100 0.038 0.000 0.952 64 R CB -0.344 29.963 30.300 0.012 0.000 0.850 64 R HN 0.565 nan 8.270 nan 0.000 0.433 65 Q N 0.315 120.131 119.800 0.026 0.000 2.050 65 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 65 Q C 2.242 178.253 176.000 0.019 0.000 0.980 65 Q CA 1.751 57.563 55.803 0.016 0.000 0.840 65 Q CB -0.472 28.271 28.738 0.009 0.000 0.898 65 Q HN 0.344 nan 8.270 nan 0.000 0.424 66 A N 1.265 124.104 122.820 0.032 0.000 1.873 66 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 66 A C 2.080 179.695 177.584 0.053 0.000 1.193 66 A CA 1.954 54.013 52.037 0.037 0.000 0.629 66 A CB -1.058 17.967 19.000 0.041 0.000 0.826 66 A HN 0.559 nan 8.150 nan 0.000 0.447 67 H N -1.435 117.625 119.070 -0.016 0.000 2.326 67 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 67 H C 1.889 177.207 175.328 -0.016 0.000 1.081 67 H CA 2.134 58.172 56.048 -0.018 0.000 1.334 67 H CB 0.230 29.975 29.762 -0.028 0.000 1.385 67 H HN 0.463 nan 8.280 nan 0.000 0.504 68 K N -1.004 119.301 120.400 -0.158 0.000 3.118 68 K HA 0.211 4.530 4.320 -0.000 0.000 0.239 68 K C -0.556 176.007 176.600 -0.062 0.000 2.173 68 K CA 0.664 56.832 56.287 -0.198 0.000 1.423 68 K CB 0.744 33.071 32.500 -0.288 0.000 2.463 68 K HN 0.172 nan 8.250 nan 0.000 0.515 69 S N -0.727 114.967 115.700 -0.010 0.000 2.714 69 S HA 0.247 4.717 4.470 -0.000 0.000 0.280 69 S C -0.702 173.907 174.600 0.016 0.000 1.200 69 S CA -0.455 57.746 58.200 0.001 0.000 0.900 69 S CB 0.898 64.096 63.200 -0.004 0.000 1.235 69 S HN 0.207 nan 8.310 nan 0.000 0.512 70 E N 1.327 121.534 120.200 0.011 0.000 2.409 70 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 70 E C 1.479 178.085 176.600 0.010 0.000 1.024 70 E CA 0.971 57.376 56.400 0.009 0.000 0.861 70 E CB -0.512 29.193 29.700 0.007 0.000 0.788 70 E HN 0.593 nan 8.360 nan 0.000 0.521 71 T N 0.926 115.491 114.554 0.018 0.000 2.881 71 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 71 T C 1.215 175.910 174.700 -0.008 0.000 1.068 71 T CA 0.856 62.972 62.100 0.027 0.000 1.131 71 T CB -0.155 68.744 68.868 0.051 0.000 0.871 71 T HN 0.198 nan 8.240 nan 0.000 0.479 72 S N 2.984 118.689 115.700 0.010 0.000 2.510 72 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 72 S C -2.517 172.017 174.600 -0.110 0.000 1.284 72 S CA -1.356 56.843 58.200 -0.002 0.000 1.059 72 S CB 0.760 64.094 63.200 0.222 0.000 0.901 72 S HN 0.131 nan 8.310 nan 0.000 0.491 73 P HA 0.257 nan 4.420 nan 0.000 0.219 73 P C -0.478 176.711 177.300 -0.185 0.000 1.832 73 P CA -0.369 62.588 63.100 -0.238 0.000 1.014 73 P CB -0.274 31.178 31.700 -0.413 0.000 1.939 74 V N -0.603 119.228 119.914 -0.138 0.000 2.876 74 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 74 V C 0.189 176.236 176.094 -0.078 0.000 1.085 74 V CA -0.928 61.295 62.300 -0.128 0.000 0.945 74 V CB 2.437 34.153 31.823 -0.179 0.000 1.017 74 V HN 0.091 nan 8.190 nan 0.000 0.428 75 D N 1.995 122.354 120.400 -0.068 0.000 2.433 75 D HA 0.410 5.050 4.640 -0.000 0.000 0.211 75 D C -0.235 176.039 176.300 -0.044 0.000 1.114 75 D CA -0.001 53.971 54.000 -0.047 0.000 0.837 75 D CB 1.065 41.840 40.800 -0.042 0.000 0.984 75 D HN 0.450 nan 8.370 nan 0.000 0.505 76 L N 0.100 121.291 121.223 -0.053 0.000 2.549 76 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 76 L C -2.133 174.708 176.870 -0.048 0.000 0.934 76 L CA -0.724 54.089 54.840 -0.045 0.000 0.865 76 L CB 2.133 44.164 42.059 -0.048 0.000 1.352 76 L HN 0.195 nan 8.230 nan 0.000 0.410 77 C N 3.780 123.064 119.300 -0.028 0.000 2.782 77 C HA 0.729 5.188 4.460 -0.000 0.000 0.328 77 C C -0.858 174.132 174.990 0.000 0.000 1.145 77 C CA -0.706 58.306 59.018 -0.011 0.000 1.358 77 C CB 1.554 29.304 27.740 0.016 0.000 1.841 77 C HN 0.806 nan 8.230 nan 0.000 0.477 78 V N 8.320 128.239 119.914 0.009 0.000 2.498 78 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 78 V C 0.697 176.807 176.094 0.027 0.000 1.048 78 V CA 0.225 62.534 62.300 0.015 0.000 0.967 78 V CB 1.194 33.027 31.823 0.017 0.000 0.988 78 V HN 0.848 nan 8.190 nan 0.000 0.473 79 I N 4.183 124.768 120.570 0.025 0.000 4.082 79 I HA 0.717 4.887 4.170 -0.000 0.000 0.337 79 I C 0.476 176.611 176.117 0.031 0.000 1.352 79 I CA 0.263 61.580 61.300 0.028 0.000 1.097 79 I CB 0.354 38.368 38.000 0.023 0.000 1.048 79 I HN 0.740 nan 8.210 nan 0.000 0.393 80 G N 1.718 110.540 108.800 0.036 0.000 2.442 80 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 80 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 80 G C -1.547 173.387 174.900 0.058 0.000 1.564 80 G CA -0.696 44.430 45.100 0.043 0.000 0.828 80 G HN 0.111 nan 8.290 nan 0.000 0.571 81 I N 0.971 121.579 120.570 0.063 0.000 2.353 81 I HA 0.339 4.508 4.170 -0.000 0.000 0.293 81 I C 0.202 176.381 176.117 0.103 0.000 0.992 81 I CA -1.025 60.328 61.300 0.088 0.000 1.268 81 I CB 1.883 39.927 38.000 0.074 0.000 1.387 81 I HN 0.140 nan 8.210 nan 0.000 0.478 82 V N 6.393 126.409 119.914 0.171 0.000 2.408 82 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 82 V C 0.613 176.802 176.094 0.158 0.000 1.047 82 V CA -0.159 62.259 62.300 0.197 0.000 0.937 82 V CB 0.856 32.872 31.823 0.321 0.000 0.999 82 V HN 0.719 nan 8.190 nan 0.000 0.472 83 D N 3.306 123.703 120.400 -0.005 0.000 2.137 83 D HA 0.009 4.649 4.640 -0.000 0.000 0.202 83 D C 0.793 176.814 176.300 -0.465 0.000 0.970 83 D CA 0.935 54.808 54.000 -0.212 0.000 0.837 83 D CB 0.588 41.272 40.800 -0.192 0.000 0.981 83 D HN 0.872 nan 8.370 nan 0.000 0.475 84 E N -0.736 119.315 120.200 -0.248 0.000 2.388 84 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 84 E C -1.708 174.896 176.600 0.007 0.000 1.019 84 E CA -0.786 55.463 56.400 -0.251 0.000 0.806 84 E CB 1.847 31.396 29.700 -0.251 0.000 1.246 84 E HN -0.245 nan 8.360 nan 0.000 0.443 85 V N 1.627 121.579 119.914 0.063 0.000 2.443 85 V HA 0.363 4.482 4.120 -0.000 0.000 0.293 85 V C -0.563 175.582 176.094 0.085 0.000 1.021 85 V CA -0.795 61.578 62.300 0.122 0.000 0.848 85 V CB 1.466 33.425 31.823 0.226 0.000 0.998 85 V HN 0.567 nan 8.190 nan 0.000 0.424 86 V N 3.668 123.623 119.914 0.069 0.000 2.370 86 V HA 0.686 4.805 4.120 -0.000 0.000 0.283 86 V C 0.089 176.218 176.094 0.058 0.000 1.023 86 V CA -0.061 62.272 62.300 0.054 0.000 0.857 86 V CB 1.584 33.430 31.823 0.038 0.000 0.985 86 V HN 0.859 nan 8.190 nan 0.000 0.443 87 S N 3.059 118.793 115.700 0.058 0.000 2.548 87 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 87 S C 0.554 175.181 174.600 0.044 0.000 1.129 87 S CA 0.351 58.583 58.200 0.054 0.000 0.931 87 S CB 1.514 64.756 63.200 0.070 0.000 1.068 87 S HN 1.868 nan 8.310 nan 0.000 0.480 88 G N 2.394 111.215 108.800 0.035 0.000 2.225 88 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.267 88 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.267 88 G C 1.168 176.082 174.900 0.024 0.000 1.024 88 G CA 0.702 45.819 45.100 0.028 0.000 0.784 88 G HN 2.178 nan 8.290 nan 0.000 0.507 89 G N -2.040 106.774 108.800 0.023 0.000 2.221 89 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.265 89 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.265 89 G C -0.088 174.822 174.900 0.016 0.000 1.041 89 G CA 1.127 46.237 45.100 0.017 0.000 0.807 89 G HN 1.405 nan 8.290 nan 0.000 0.502 90 Q N -0.764 119.049 119.800 0.023 0.000 2.295 90 Q HA 0.409 4.749 4.340 -0.000 0.000 0.268 90 Q C -0.191 175.826 176.000 0.028 0.000 1.010 90 Q CA -0.636 55.180 55.803 0.021 0.000 0.856 90 Q CB 2.375 31.128 28.738 0.024 0.000 1.349 90 Q HN 0.319 nan 8.270 nan 0.000 0.412 91 V N 6.031 125.955 119.914 0.016 0.000 2.421 91 V HA 0.047 4.167 4.120 -0.000 0.000 0.271 91 V C 1.566 177.676 176.094 0.027 0.000 1.031 91 V CA 0.536 62.847 62.300 0.018 0.000 1.032 91 V CB -0.254 31.566 31.823 -0.006 0.000 1.009 91 V HN 0.710 nan 8.190 nan 0.000 0.477 92 I N 1.909 122.514 120.570 0.058 0.000 3.860 92 I HA 0.488 4.657 4.170 -0.000 0.000 0.319 92 I C 0.221 176.397 176.117 0.099 0.000 1.279 92 I CA 0.416 61.772 61.300 0.092 0.000 1.220 92 I CB 0.244 38.326 38.000 0.136 0.000 1.027 92 I HN 0.466 nan 8.210 nan 0.000 0.428 93 F N 1.621 121.454 119.950 -0.195 0.000 2.672 93 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 93 F C -1.680 173.962 175.800 -0.263 0.000 1.113 93 F CA -0.680 57.059 58.000 -0.434 0.000 0.996 93 F CB 1.419 39.744 39.000 -1.125 0.000 1.286 93 F HN -0.066 nan 8.300 nan 0.000 0.441 94 H N 5.319 123.581 119.070 -1.345 0.000 2.954 94 H HA 0.318 4.874 4.556 -0.000 0.000 0.361 94 H C -0.111 174.476 175.328 -1.236 0.000 1.122 94 H CA -0.512 54.872 56.048 -1.107 0.000 1.217 94 H CB 2.604 32.063 29.762 -0.505 0.000 1.776 94 H HN 0.846 nan 8.280 nan 0.000 0.533 95 K N 2.423 122.173 120.400 -1.084 0.000 2.015 95 K HA -0.156 4.163 4.320 -0.000 0.000 0.216 95 K C 0.737 177.229 176.600 -0.180 0.000 1.052 95 K CA 1.511 57.498 56.287 -0.500 0.000 0.937 95 K CB 0.048 32.347 32.500 -0.334 0.000 0.719 95 K HN 0.244 nan 8.250 nan 0.000 0.446 96 L N 2.277 123.530 121.223 0.050 0.000 2.672 96 L HA 0.076 4.416 4.340 -0.000 0.000 0.238 96 L C 0.202 177.064 176.870 -0.014 0.000 1.392 96 L CA 0.462 55.334 54.840 0.053 0.000 1.238 96 L CB -1.530 40.577 42.059 0.080 0.000 1.548 96 L HN 0.210 nan 8.230 nan 0.000 0.423 97 E N 0.000 120.167 120.200 -0.055 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 97 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440