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_E 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.948 121.335 120.400 -0.022 0.000 2.426 2 K HA 0.799 5.077 4.320 -0.070 0.000 0.251 2 K C -1.610 174.958 176.600 -0.053 0.000 0.941 2 K CA -0.820 55.444 56.287 -0.039 0.000 0.808 2 K CB 2.419 34.886 32.500 -0.054 0.000 1.265 2 K HN 0.572 nan 8.250 nan 0.000 0.432 3 L N 1.944 123.122 121.223 -0.075 0.000 2.326 3 L HA 0.582 4.880 4.340 -0.070 0.000 0.278 3 L C -0.028 176.688 176.870 -0.256 0.000 1.092 3 L CA -0.343 54.423 54.840 -0.124 0.000 0.810 3 L CB 1.342 43.346 42.059 -0.091 0.000 1.153 3 L HN 0.748 nan 8.230 nan 0.000 0.439 4 A N 2.879 125.515 122.820 -0.307 0.000 2.569 4 A HA 0.851 5.129 4.320 -0.070 0.000 0.290 4 A C -1.135 176.135 177.584 -0.524 0.000 1.136 4 A CA -0.558 51.250 52.037 -0.381 0.000 0.710 4 A CB 1.915 20.783 19.000 -0.220 0.000 1.303 4 A HN 0.336 nan 8.150 nan 0.000 0.413 5 V N 0.740 120.343 119.914 -0.518 0.000 2.384 5 V HA 0.389 4.467 4.120 -0.070 0.000 0.287 5 V C 0.058 176.039 176.094 -0.187 0.000 1.020 5 V CA -0.797 61.240 62.300 -0.438 0.000 0.850 5 V CB 1.173 32.725 31.823 -0.452 0.000 0.987 5 V HN 0.599 nan 8.190 nan 0.000 0.436 6 V N 5.004 124.866 119.914 -0.086 0.000 2.420 6 V HA 0.023 4.100 4.120 -0.070 0.000 0.274 6 V C 1.671 177.750 176.094 -0.025 0.000 1.003 6 V CA 1.110 63.387 62.300 -0.038 0.000 1.092 6 V CB 0.389 32.214 31.823 0.003 0.000 1.002 6 V HN 1.150 nan 8.190 nan 0.000 0.473 7 T N 1.259 115.790 114.554 -0.039 0.000 3.057 7 T HA 0.456 4.764 4.350 -0.070 0.000 0.254 7 T C 0.837 175.531 174.700 -0.010 0.000 1.094 7 T CA 0.519 62.604 62.100 -0.025 0.000 1.088 7 T CB 0.584 69.428 68.868 -0.041 0.000 0.934 7 T HN 0.961 nan 8.240 nan 0.000 0.497 8 G N 0.418 109.213 108.800 -0.010 0.000 2.435 8 G HA2 0.531 4.449 3.960 -0.070 0.000 0.228 8 G HA3 0.531 4.449 3.960 -0.070 0.000 0.228 8 G C -2.139 172.759 174.900 -0.003 0.000 1.198 8 G CA -0.332 44.766 45.100 -0.003 0.000 0.948 8 G HN 0.714 nan 8.290 nan 0.000 0.487 9 Q N -1.525 118.273 119.800 -0.002 0.000 2.575 9 Q HA 0.736 5.034 4.340 -0.070 0.000 0.290 9 Q C -2.168 173.830 176.000 -0.003 0.000 0.963 9 Q CA -0.863 54.940 55.803 -0.001 0.000 0.783 9 Q CB 1.997 30.739 28.738 0.006 0.000 1.467 9 Q HN 0.530 nan 8.270 nan 0.000 0.402 10 I N 1.013 121.581 120.570 -0.003 0.000 2.545 10 I HA 0.462 4.590 4.170 -0.070 0.000 0.292 10 I C -1.153 174.965 176.117 0.001 0.000 1.040 10 I CA -0.716 60.582 61.300 -0.004 0.000 1.068 10 I CB 2.472 40.465 38.000 -0.011 0.000 1.251 10 I HN 0.550 nan 8.210 nan 0.000 0.424 11 V N 5.085 125.001 119.914 0.004 0.000 2.378 11 V HA 0.341 4.419 4.120 -0.070 0.000 0.288 11 V C -0.832 175.266 176.094 0.007 0.000 1.016 11 V CA -0.472 61.833 62.300 0.009 0.000 0.840 11 V CB 1.285 33.116 31.823 0.013 0.000 0.994 11 V HN 0.799 nan 8.190 nan 0.000 0.431 12 C N 3.914 123.218 119.300 0.008 0.000 2.362 12 C HA 0.325 4.743 4.460 -0.070 0.000 0.309 12 C C 1.866 176.863 174.990 0.012 0.000 1.110 12 C CA -0.123 58.898 59.018 0.006 0.000 1.485 12 C CB 0.335 28.075 27.740 -0.001 0.000 1.949 12 C HN 1.016 nan 8.230 nan 0.000 0.419 13 T N -0.517 114.046 114.554 0.016 0.000 2.812 13 T HA -0.041 4.267 4.350 -0.070 0.000 0.264 13 T C 0.677 175.387 174.700 0.016 0.000 1.042 13 T CA 0.945 63.059 62.100 0.022 0.000 1.140 13 T CB -0.094 68.788 68.868 0.024 0.000 0.870 13 T HN 0.357 nan 8.240 nan 0.000 0.445 14 V N 4.285 124.205 119.914 0.010 0.000 2.368 14 V HA 0.527 4.605 4.120 -0.070 0.000 0.266 14 V C 0.210 176.307 176.094 0.005 0.000 1.045 14 V CA -0.757 61.547 62.300 0.007 0.000 0.899 14 V CB -0.077 31.749 31.823 0.005 0.000 1.006 14 V HN 0.673 nan 8.190 nan 0.000 0.470 15 R N 3.113 123.615 120.500 0.004 0.000 2.692 15 R HA 0.413 4.711 4.340 -0.070 0.000 0.269 15 R C -0.808 175.511 176.300 0.032 0.000 1.030 15 R CA -0.981 55.127 56.100 0.013 0.000 0.882 15 R CB 1.134 31.433 30.300 -0.001 0.000 1.250 15 R HN 0.594 nan 8.270 nan 0.000 0.465 16 H N 2.280 121.314 119.070 -0.060 0.000 3.034 16 H HA -0.053 4.469 4.556 -0.057 0.000 0.324 16 H C 0.855 176.105 175.328 -0.129 0.000 1.015 16 H CA 1.648 57.639 56.048 -0.094 0.000 1.429 16 H CB 0.729 30.397 29.762 -0.157 0.000 1.429 16 H HN 0.868 nan 8.280 nan 0.000 0.585 17 H N 1.955 121.078 119.070 0.090 0.000 2.390 17 H HA -0.087 4.434 4.556 -0.059 0.000 0.298 17 H C 1.888 177.309 175.328 0.156 0.000 1.106 17 H CA 1.267 57.360 56.048 0.075 0.000 1.297 17 H CB -0.413 29.355 29.762 0.010 0.000 1.375 17 H HN 0.611 nan 8.280 nan 0.000 0.509 18 G N 0.735 109.396 108.800 -0.231 0.000 2.776 18 G HA2 -0.029 3.889 3.960 -0.070 0.000 0.209 18 G HA3 -0.029 3.889 3.960 -0.070 0.000 0.209 18 G C 1.246 176.108 174.900 -0.062 0.000 1.145 18 G CA 0.371 45.386 45.100 -0.142 0.000 0.791 18 G HN 0.446 nan 8.290 nan 0.000 0.530 19 L N -0.611 120.572 121.223 -0.066 0.000 2.558 19 L HA 0.345 4.643 4.340 -0.070 0.000 0.225 19 L C 1.966 178.862 176.870 0.043 0.000 1.128 19 L CA 0.235 55.036 54.840 -0.064 0.000 0.868 19 L CB -0.421 41.580 42.059 -0.097 0.000 1.006 19 L HN 0.387 nan 8.230 nan 0.000 0.454 20 A N 0.675 123.508 122.820 0.022 0.000 5.585 20 A HA -0.321 3.957 4.320 -0.070 0.000 0.295 20 A C 0.590 178.044 177.584 -0.217 0.000 1.985 20 A CA 1.399 53.424 52.037 -0.020 0.000 0.716 20 A CB -1.160 17.908 19.000 0.112 0.000 1.237 20 A HN 0.520 nan 8.150 nan 0.000 0.371 21 H N 0.631 119.744 119.070 0.073 0.000 2.467 21 H HA 0.286 4.799 4.556 -0.071 0.000 0.275 21 H C -0.790 174.571 175.328 0.055 0.000 1.131 21 H CA -0.048 56.033 56.048 0.055 0.000 0.989 21 H CB -0.155 29.632 29.762 0.041 0.000 1.696 21 H HN 0.550 nan 8.280 nan 0.000 0.574 22 D N 1.433 121.919 120.400 0.144 0.000 2.358 22 D HA 0.089 4.687 4.640 -0.070 0.000 0.244 22 D C 0.809 177.157 176.300 0.081 0.000 1.163 22 D CA -0.052 54.023 54.000 0.126 0.000 0.945 22 D CB 1.427 42.339 40.800 0.187 0.000 1.152 22 D HN -0.039 nan 8.370 nan 0.000 0.451 23 K N 0.658 121.097 120.400 0.066 0.000 2.154 23 K HA 0.391 4.669 4.320 -0.070 0.000 0.264 23 K C -0.288 176.325 176.600 0.021 0.000 1.008 23 K CA -0.426 55.886 56.287 0.042 0.000 0.937 23 K CB 0.704 33.227 32.500 0.038 0.000 1.002 23 K HN 0.326 nan 8.250 nan 0.000 0.469 24 L N 3.720 124.948 121.223 0.008 0.000 2.366 24 L HA 0.231 4.528 4.340 -0.070 0.000 0.266 24 L C -0.961 175.903 176.870 -0.009 0.000 1.010 24 L CA -0.838 53.995 54.840 -0.010 0.000 0.879 24 L CB 0.801 42.850 42.059 -0.017 0.000 1.228 24 L HN 0.149 nan 8.230 nan 0.000 0.439 25 L N 3.477 124.692 121.223 -0.013 0.000 2.334 25 L HA 0.447 4.744 4.340 -0.070 0.000 0.277 25 L C 0.315 177.170 176.870 -0.025 0.000 1.075 25 L CA -0.142 54.690 54.840 -0.013 0.000 0.804 25 L CB 1.315 43.368 42.059 -0.011 0.000 1.174 25 L HN 0.515 nan 8.230 nan 0.000 0.438 26 M N 4.138 123.723 119.600 -0.025 0.000 2.105 26 M HA 0.352 4.790 4.480 -0.070 0.000 0.350 26 M C -0.540 175.732 176.300 -0.047 0.000 1.308 26 M CA -0.518 54.762 55.300 -0.034 0.000 1.108 26 M CB 1.026 33.609 32.600 -0.029 0.000 1.622 26 M HN 0.422 nan 8.290 nan 0.000 0.468 27 V N 1.701 121.579 119.914 -0.061 0.000 2.604 27 V HA 0.653 4.730 4.120 -0.070 0.000 0.305 27 V C -0.756 175.277 176.094 -0.102 0.000 1.043 27 V CA -0.793 61.455 62.300 -0.087 0.000 0.888 27 V CB 2.031 33.801 31.823 -0.088 0.000 0.995 27 V HN 0.907 nan 8.190 nan 0.000 0.429 28 E N 4.750 124.867 120.200 -0.137 0.000 2.187 28 E HA 0.508 4.816 4.350 -0.070 0.000 0.268 28 E C -0.530 175.945 176.600 -0.208 0.000 0.896 28 E CA -1.021 55.292 56.400 -0.146 0.000 0.766 28 E CB 1.608 31.228 29.700 -0.134 0.000 1.142 28 E HN 0.769 nan 8.360 nan 0.000 0.408 29 M N 2.834 122.327 119.600 -0.178 0.000 2.103 29 M HA 0.329 4.767 4.480 -0.070 0.000 0.291 29 M C 0.212 176.353 176.300 -0.264 0.000 1.216 29 M CA 0.037 55.215 55.300 -0.204 0.000 1.132 29 M CB -0.141 32.377 32.600 -0.138 0.000 1.396 29 M HN 0.531 nan 8.290 nan 0.000 0.479 30 I N 0.408 120.807 120.570 -0.286 0.000 2.689 30 I HA 0.239 4.366 4.170 -0.070 0.000 0.299 30 I C -0.651 175.371 176.117 -0.160 0.000 1.059 30 I CA -0.883 60.228 61.300 -0.314 0.000 1.055 30 I CB 2.395 40.032 38.000 -0.605 0.000 1.243 30 I HN 0.660 nan 8.210 nan 0.000 0.425 31 D N 5.028 125.369 120.400 -0.097 0.000 2.326 31 D HA 0.379 4.977 4.640 -0.070 0.000 0.251 31 D C -2.224 174.082 176.300 0.009 0.000 1.023 31 D CA -2.186 51.792 54.000 -0.037 0.000 0.966 31 D CB 0.674 41.459 40.800 -0.026 0.000 1.156 31 D HN 0.080 nan 8.370 nan 0.000 0.494 32 P HA -0.223 nan 4.420 nan 0.000 0.218 32 P C 0.828 178.169 177.300 0.068 0.000 1.154 32 P CA 1.889 65.015 63.100 0.044 0.000 0.872 32 P CB 0.013 31.731 31.700 0.030 0.000 0.790 33 Q N -2.099 117.737 119.800 0.061 0.000 2.482 33 Q HA 0.218 4.516 4.340 -0.070 0.000 0.209 33 Q C 1.194 177.266 176.000 0.120 0.000 0.961 33 Q CA 0.758 56.606 55.803 0.075 0.000 0.945 33 Q CB -0.325 28.446 28.738 0.055 0.000 1.012 33 Q HN 0.241 nan 8.270 nan 0.000 0.515 34 G N 0.819 109.714 108.800 0.158 0.000 2.140 34 G HA2 -0.172 3.746 3.960 -0.070 0.000 0.211 34 G HA3 -0.172 3.746 3.960 -0.070 0.000 0.211 34 G C -0.636 174.439 174.900 0.292 0.000 1.013 34 G CA -0.464 44.825 45.100 0.314 0.000 0.705 34 G HN 0.224 nan 8.290 nan 0.000 0.508 35 N N 0.393 119.155 118.700 0.102 0.000 2.269 35 N HA 0.505 5.203 4.740 -0.070 0.000 0.304 35 N C -3.096 172.369 175.510 -0.075 0.000 1.072 35 N CA -1.557 51.519 53.050 0.044 0.000 0.802 35 N CB 2.323 40.836 38.487 0.044 0.000 1.348 35 N HN -0.109 nan 8.380 nan 0.000 0.484 36 P HA -0.008 nan 4.420 nan 0.000 0.260 36 P C -0.196 177.046 177.300 -0.097 0.000 1.207 36 P CA 0.098 63.108 63.100 -0.149 0.000 0.780 36 P CB 0.190 31.821 31.700 -0.116 0.000 0.789 37 D N 2.401 122.735 120.400 -0.109 0.000 2.398 37 D HA 0.074 4.672 4.640 -0.070 0.000 0.264 37 D C 1.639 177.898 176.300 -0.068 0.000 1.263 37 D CA -0.319 53.636 54.000 -0.074 0.000 1.037 37 D CB -0.291 40.466 40.800 -0.072 0.000 1.101 37 D HN 0.277 nan 8.370 nan 0.000 0.551 38 G N -1.285 107.483 108.800 -0.052 0.000 2.414 38 G HA2 -0.179 3.739 3.960 -0.070 0.000 0.215 38 G HA3 -0.179 3.739 3.960 -0.070 0.000 0.215 38 G C 0.533 175.401 174.900 -0.053 0.000 1.188 38 G CA 0.308 45.380 45.100 -0.046 0.000 0.783 38 G HN 0.591 nan 8.290 nan 0.000 0.537 39 Q N -0.221 119.546 119.800 -0.056 0.000 2.304 39 Q HA 0.279 4.577 4.340 -0.070 0.000 0.315 39 Q C -0.525 175.434 176.000 -0.068 0.000 1.075 39 Q CA -0.023 55.745 55.803 -0.058 0.000 0.988 39 Q CB 0.524 29.227 28.738 -0.060 0.000 1.146 39 Q HN 0.309 nan 8.270 nan 0.000 0.383 40 C N 1.461 120.725 119.300 -0.059 0.000 3.154 40 C HA 1.005 5.423 4.460 -0.070 0.000 0.312 40 C C -0.354 174.602 174.990 -0.056 0.000 1.349 40 C CA -0.267 58.714 59.018 -0.062 0.000 1.518 40 C CB 1.875 29.583 27.740 -0.054 0.000 1.934 40 C HN 0.960 nan 8.230 nan 0.000 0.462 41 A N 0.308 123.094 122.820 -0.057 0.000 2.483 41 A HA 0.762 5.040 4.320 -0.070 0.000 0.294 41 A C -2.022 175.532 177.584 -0.050 0.000 1.077 41 A CA -0.332 51.674 52.037 -0.051 0.000 0.633 41 A CB 0.372 19.340 19.000 -0.054 0.000 1.318 41 A HN 0.873 nan 8.150 nan 0.000 0.455 42 V N 0.279 120.164 119.914 -0.048 0.000 2.417 42 V HA 0.765 4.842 4.120 -0.070 0.000 0.291 42 V C 0.364 176.426 176.094 -0.053 0.000 1.024 42 V CA 0.063 62.335 62.300 -0.046 0.000 0.861 42 V CB 1.035 32.832 31.823 -0.043 0.000 0.985 42 V HN 1.712 nan 8.190 nan 0.000 0.436 43 A N 4.834 127.625 122.820 -0.049 0.000 2.365 43 A HA 0.841 5.119 4.320 -0.070 0.000 0.318 43 A C -0.682 176.875 177.584 -0.046 0.000 1.091 43 A CA -0.636 51.371 52.037 -0.050 0.000 0.763 43 A CB 1.222 20.197 19.000 -0.042 0.000 1.248 43 A HN 0.835 nan 8.150 nan 0.000 0.442 44 I N 0.788 121.321 120.570 -0.061 0.000 2.823 44 I HA 0.355 4.483 4.170 -0.070 0.000 0.290 44 I C -0.701 175.426 176.117 0.016 0.000 1.091 44 I CA 0.375 61.645 61.300 -0.049 0.000 1.365 44 I CB 1.058 38.966 38.000 -0.154 0.000 1.427 44 I HN 0.747 nan 8.210 nan 0.000 0.583 45 D N 3.529 123.960 120.400 0.053 0.000 2.738 45 D HA 0.164 4.762 4.640 -0.070 0.000 0.218 45 D C -0.616 175.730 176.300 0.077 0.000 1.345 45 D CA -0.591 53.446 54.000 0.062 0.000 0.943 45 D CB 0.823 41.645 40.800 0.035 0.000 1.514 45 D HN 0.550 nan 8.370 nan 0.000 0.585 46 N N 3.165 121.913 118.700 0.079 0.000 2.184 46 N HA 0.169 4.867 4.740 -0.070 0.000 0.206 46 N C 1.070 176.601 175.510 0.034 0.000 1.151 46 N CA -0.072 53.011 53.050 0.054 0.000 0.878 46 N CB 0.127 38.633 38.487 0.032 0.000 1.014 46 N HN 0.382 nan 8.380 nan 0.000 0.512 47 I N 0.153 120.744 120.570 0.035 0.000 2.286 47 I HA 0.088 4.215 4.170 -0.070 0.000 0.245 47 I C 1.025 177.159 176.117 0.029 0.000 1.104 47 I CA 1.280 62.597 61.300 0.028 0.000 1.397 47 I CB -0.346 37.672 38.000 0.030 0.000 1.072 47 I HN 0.438 nan 8.210 nan 0.000 0.417 48 G N 1.211 110.031 108.800 0.033 0.000 2.327 48 G HA2 -0.001 3.917 3.960 -0.070 0.000 0.159 48 G HA3 -0.001 3.917 3.960 -0.070 0.000 0.159 48 G C 0.081 175.002 174.900 0.035 0.000 1.056 48 G CA -0.312 44.807 45.100 0.032 0.000 0.751 48 G HN 0.530 nan 8.290 nan 0.000 0.488 49 A N -0.371 122.471 122.820 0.037 0.000 2.407 49 A HA 0.834 5.112 4.320 -0.070 0.000 0.248 49 A C 1.030 178.639 177.584 0.041 0.000 1.082 49 A CA 0.750 52.813 52.037 0.043 0.000 0.785 49 A CB 0.896 19.922 19.000 0.043 0.000 1.020 49 A HN 1.879 nan 8.150 nan 0.000 0.489 50 G N -0.325 108.504 108.800 0.050 0.000 2.498 50 G HA2 0.542 4.460 3.960 -0.070 0.000 0.312 50 G HA3 0.542 4.460 3.960 -0.070 0.000 0.312 50 G C 0.070 175.002 174.900 0.054 0.000 1.230 50 G CA 0.189 45.316 45.100 0.046 0.000 0.968 50 G HN 1.209 nan 8.290 nan 0.000 0.481 51 T N -1.403 113.178 114.554 0.045 0.000 2.928 51 T HA 0.431 4.739 4.350 -0.070 0.000 0.305 51 T C 1.560 176.301 174.700 0.069 0.000 1.035 51 T CA 1.392 63.519 62.100 0.045 0.000 1.145 51 T CB 0.680 69.567 68.868 0.031 0.000 0.963 51 T HN 2.340 nan 8.240 nan 0.000 0.545 52 G N 3.134 111.984 108.800 0.083 0.000 2.420 52 G HA2 -0.209 3.709 3.960 -0.070 0.000 0.221 52 G HA3 -0.209 3.709 3.960 -0.070 0.000 0.221 52 G C -0.002 175.032 174.900 0.222 0.000 1.117 52 G CA 0.107 45.289 45.100 0.136 0.000 0.657 52 G HN 0.911 nan 8.290 nan 0.000 0.512 53 E N 0.192 120.508 120.200 0.193 0.000 2.415 53 E HA 0.279 4.587 4.350 -0.070 0.000 0.262 53 E C -0.283 176.491 176.600 0.290 0.000 1.038 53 E CA -0.184 56.370 56.400 0.257 0.000 0.921 53 E CB 0.483 30.284 29.700 0.168 0.000 0.950 53 E HN 0.343 nan 8.360 nan 0.000 0.438 54 W N 1.953 123.203 121.300 -0.083 0.000 2.313 54 W HA 0.331 4.949 4.660 -0.070 0.000 0.328 54 W C -0.151 176.316 176.519 -0.087 0.000 1.197 54 W CA -0.508 56.702 57.345 -0.225 0.000 1.235 54 W CB 0.705 29.804 29.460 -0.603 0.000 1.158 54 W HN 0.215 nan 8.180 nan 0.000 0.578 55 V N 1.631 121.591 119.914 0.077 0.000 3.007 55 V HA 0.659 4.736 4.120 -0.070 0.000 0.311 55 V C -1.384 174.723 176.094 0.021 0.000 1.120 55 V CA -1.505 60.827 62.300 0.053 0.000 0.980 55 V CB 1.620 33.453 31.823 0.018 0.000 1.033 55 V HN 0.334 nan 8.190 nan 0.000 0.429 56 L N 3.152 124.395 121.223 0.033 0.000 2.289 56 L HA 0.686 4.984 4.340 -0.070 0.000 0.285 56 L C -0.685 176.185 176.870 0.001 0.000 1.049 56 L CA -0.027 54.824 54.840 0.018 0.000 0.804 56 L CB 0.851 42.931 42.059 0.034 0.000 1.195 56 L HN 0.749 nan 8.230 nan 0.000 0.428 57 L N 5.506 126.720 121.223 -0.016 0.000 2.346 57 L HA 0.645 4.943 4.340 -0.070 0.000 0.276 57 L C -0.663 176.198 176.870 -0.016 0.000 1.006 57 L CA -0.803 54.024 54.840 -0.021 0.000 0.817 57 L CB 2.060 44.094 42.059 -0.041 0.000 1.272 57 L HN 0.407 nan 8.230 nan 0.000 0.421 58 V N 2.178 122.086 119.914 -0.011 0.000 2.715 58 V HA 0.756 4.834 4.120 -0.070 0.000 0.310 58 V C -0.254 175.830 176.094 -0.017 0.000 1.054 58 V CA -0.125 62.169 62.300 -0.010 0.000 0.928 58 V CB 2.328 34.151 31.823 -0.001 0.000 1.007 58 V HN 0.927 nan 8.190 nan 0.000 0.437 59 S N 3.767 119.456 115.700 -0.019 0.000 2.671 59 S HA 0.985 5.413 4.470 -0.070 0.000 0.299 59 S C 0.250 174.837 174.600 -0.022 0.000 1.116 59 S CA -0.072 58.113 58.200 -0.025 0.000 0.912 59 S CB 1.375 64.558 63.200 -0.029 0.000 1.130 59 S HN 2.406 nan 8.310 nan 0.000 0.501 60 G N 1.605 110.389 108.800 -0.027 0.000 2.601 60 G HA2 -0.284 3.634 3.960 -0.070 0.000 0.252 60 G HA3 -0.284 3.634 3.960 -0.070 0.000 0.252 60 G C 0.895 175.782 174.900 -0.022 0.000 1.294 60 G CA 0.699 45.784 45.100 -0.025 0.000 0.912 60 G HN 1.943 nan 8.290 nan 0.000 0.574 61 S N -0.780 114.910 115.700 -0.018 0.000 2.402 61 S HA -0.165 4.263 4.470 -0.070 0.000 0.233 61 S C 2.412 177.008 174.600 -0.007 0.000 1.030 61 S CA 2.441 60.633 58.200 -0.013 0.000 1.003 61 S CB -0.594 62.600 63.200 -0.010 0.000 0.813 61 S HN 1.290 nan 8.310 nan 0.000 0.477 62 S N 2.397 118.094 115.700 -0.005 0.000 2.383 62 S HA 0.020 4.447 4.470 -0.070 0.000 0.229 62 S C 2.340 176.943 174.600 0.005 0.000 1.030 62 S CA 1.040 59.240 58.200 0.000 0.000 1.002 62 S CB -0.805 62.395 63.200 -0.001 0.000 0.829 62 S HN 0.785 nan 8.310 nan 0.000 0.467 63 A N 1.897 124.716 122.820 -0.001 0.000 1.902 63 A HA -0.110 4.168 4.320 -0.070 0.000 0.217 63 A C 2.158 179.754 177.584 0.021 0.000 1.181 63 A CA 1.249 53.288 52.037 0.003 0.000 0.623 63 A CB -0.447 18.541 19.000 -0.020 0.000 0.818 63 A HN 0.411 nan 8.150 nan 0.000 0.443 64 R N -1.239 119.264 120.500 0.005 0.000 2.073 64 R HA -0.172 4.125 4.340 -0.070 0.000 0.234 64 R C 2.495 178.822 176.300 0.046 0.000 1.134 64 R CA 1.723 57.834 56.100 0.018 0.000 0.952 64 R CB -0.300 29.995 30.300 -0.009 0.000 0.850 64 R HN 0.568 nan 8.270 nan 0.000 0.433 65 Q N 0.318 120.134 119.800 0.026 0.000 2.084 65 Q HA -0.088 4.210 4.340 -0.070 0.000 0.202 65 Q C 2.011 178.027 176.000 0.027 0.000 0.978 65 Q CA 1.959 57.775 55.803 0.022 0.000 0.844 65 Q CB -0.237 28.509 28.738 0.012 0.000 0.898 65 Q HN 0.375 nan 8.270 nan 0.000 0.426 66 A N -0.067 122.774 122.820 0.035 0.000 1.883 66 A HA -0.268 4.009 4.320 -0.070 0.000 0.217 66 A C 2.119 179.734 177.584 0.051 0.000 1.186 66 A CA 1.923 53.982 52.037 0.036 0.000 0.624 66 A CB -1.060 17.963 19.000 0.038 0.000 0.822 66 A HN 0.652 nan 8.150 nan 0.000 0.444 67 H N -1.876 117.184 119.070 -0.016 0.000 2.333 67 H HA -0.020 4.518 4.556 -0.029 0.000 0.302 67 H C 1.752 177.073 175.328 -0.012 0.000 1.075 67 H CA 1.890 57.927 56.048 -0.017 0.000 1.348 67 H CB 0.182 29.926 29.762 -0.031 0.000 1.393 67 H HN 0.356 nan 8.280 nan 0.000 0.509 68 K N -0.676 119.712 120.400 -0.021 0.000 3.118 68 K HA 0.049 4.327 4.320 -0.070 0.000 0.239 68 K C 0.115 176.717 176.600 0.004 0.000 2.173 68 K CA 0.955 57.203 56.287 -0.065 0.000 1.423 68 K CB 0.457 32.922 32.500 -0.057 0.000 2.463 68 K HN 0.437 nan 8.250 nan 0.000 0.515 69 S N -0.665 115.059 115.700 0.040 0.000 2.714 69 S HA 0.325 4.753 4.470 -0.070 0.000 0.280 69 S C 0.043 174.659 174.600 0.027 0.000 1.200 69 S CA -0.523 57.693 58.200 0.027 0.000 0.900 69 S CB 0.802 64.015 63.200 0.022 0.000 1.235 69 S HN 0.036 nan 8.310 nan 0.000 0.512 70 E N 1.445 121.655 120.200 0.016 0.000 2.418 70 E HA -0.010 4.298 4.350 -0.070 0.000 0.197 70 E C 1.943 178.545 176.600 0.003 0.000 1.026 70 E CA 1.505 57.909 56.400 0.007 0.000 0.862 70 E CB -0.748 28.955 29.700 0.006 0.000 0.799 70 E HN 0.818 nan 8.360 nan 0.000 0.518 71 T N -1.745 112.820 114.554 0.017 0.000 2.962 71 T HA -0.013 4.295 4.350 -0.070 0.000 0.270 71 T C 1.228 175.908 174.700 -0.034 0.000 1.088 71 T CA 0.205 62.318 62.100 0.020 0.000 1.127 71 T CB -0.075 68.830 68.868 0.062 0.000 0.883 71 T HN -0.157 nan 8.240 nan 0.000 0.493 72 S N 4.189 119.875 115.700 -0.022 0.000 2.516 72 S HA 0.283 4.711 4.470 -0.070 0.000 0.282 72 S C -2.160 172.331 174.600 -0.182 0.000 1.286 72 S CA -0.949 57.206 58.200 -0.076 0.000 1.066 72 S CB 0.865 64.102 63.200 0.061 0.000 0.884 72 S HN 0.396 nan 8.310 nan 0.000 0.491 73 P HA 0.203 nan 4.420 nan 0.000 0.214 73 P C -0.662 176.484 177.300 -0.257 0.000 1.826 73 P CA -0.213 62.693 63.100 -0.323 0.000 0.977 73 P CB -0.384 30.981 31.700 -0.558 0.000 1.930 74 V N -0.714 119.078 119.914 -0.203 0.000 2.876 74 V HA 0.592 4.669 4.120 -0.070 0.000 0.312 74 V C 0.194 176.220 176.094 -0.113 0.000 1.085 74 V CA -0.927 61.266 62.300 -0.179 0.000 0.945 74 V CB 2.437 34.117 31.823 -0.238 0.000 1.017 74 V HN 0.065 nan 8.190 nan 0.000 0.428 75 D N 2.446 122.790 120.400 -0.094 0.000 2.433 75 D HA 0.338 4.936 4.640 -0.070 0.000 0.211 75 D C -0.031 176.235 176.300 -0.057 0.000 1.114 75 D CA 0.068 54.029 54.000 -0.066 0.000 0.837 75 D CB 0.662 41.427 40.800 -0.058 0.000 0.984 75 D HN 0.511 nan 8.370 nan 0.000 0.505 76 L N -0.067 121.117 121.223 -0.066 0.000 2.513 76 L HA 0.487 4.784 4.340 -0.070 0.000 0.261 76 L C -1.905 174.934 176.870 -0.051 0.000 0.945 76 L CA -0.807 54.001 54.840 -0.053 0.000 0.848 76 L CB 2.489 44.515 42.059 -0.055 0.000 1.334 76 L HN 0.144 nan 8.230 nan 0.000 0.407 77 C N 3.244 122.528 119.300 -0.027 0.000 2.782 77 C HA 0.627 5.045 4.460 -0.070 0.000 0.328 77 C C -0.625 174.368 174.990 0.005 0.000 1.145 77 C CA -0.404 58.612 59.018 -0.003 0.000 1.358 77 C CB 1.810 29.566 27.740 0.025 0.000 1.841 77 C HN 0.512 nan 8.230 nan 0.000 0.477 78 V N 6.913 126.836 119.914 0.015 0.000 2.488 78 V HA 0.251 4.329 4.120 -0.070 0.000 0.277 78 V C 0.980 177.090 176.094 0.026 0.000 1.046 78 V CA 0.361 62.671 62.300 0.016 0.000 0.986 78 V CB 1.241 33.076 31.823 0.020 0.000 0.989 78 V HN 0.796 nan 8.190 nan 0.000 0.475 79 I N 1.508 122.091 120.570 0.022 0.000 4.082 79 I HA 0.733 4.861 4.170 -0.070 0.000 0.337 79 I C 0.671 176.803 176.117 0.026 0.000 1.352 79 I CA 0.051 61.365 61.300 0.023 0.000 1.097 79 I CB 0.631 38.642 38.000 0.019 0.000 1.048 79 I HN 0.638 nan 8.210 nan 0.000 0.393 80 G N 1.707 110.525 108.800 0.031 0.000 2.411 80 G HA2 0.429 4.347 3.960 -0.070 0.000 0.295 80 G HA3 0.429 4.347 3.960 -0.070 0.000 0.295 80 G C -1.458 173.474 174.900 0.052 0.000 1.542 80 G CA -0.647 44.476 45.100 0.038 0.000 0.814 80 G HN 0.004 nan 8.290 nan 0.000 0.557 81 I N 1.143 121.748 120.570 0.059 0.000 2.353 81 I HA 0.366 4.494 4.170 -0.070 0.000 0.293 81 I C 0.452 176.630 176.117 0.101 0.000 0.992 81 I CA -1.019 60.331 61.300 0.084 0.000 1.268 81 I CB 1.188 39.232 38.000 0.073 0.000 1.387 81 I HN 0.149 nan 8.210 nan 0.000 0.478 82 V N 6.468 126.480 119.914 0.163 0.000 2.408 82 V HA 0.113 4.190 4.120 -0.070 0.000 0.267 82 V C 1.089 177.294 176.094 0.184 0.000 1.047 82 V CA -0.202 62.214 62.300 0.193 0.000 0.937 82 V CB 0.927 32.923 31.823 0.288 0.000 0.999 82 V HN 0.667 nan 8.190 nan 0.000 0.472 83 D N 3.499 123.924 120.400 0.041 0.000 2.137 83 D HA 0.012 4.610 4.640 -0.070 0.000 0.202 83 D C 0.729 176.845 176.300 -0.307 0.000 0.970 83 D CA 0.980 54.898 54.000 -0.138 0.000 0.837 83 D CB 0.613 41.329 40.800 -0.140 0.000 0.981 83 D HN 0.887 nan 8.370 nan 0.000 0.475 84 E N -0.952 119.183 120.200 -0.107 0.000 2.388 84 E HA 0.455 4.763 4.350 -0.070 0.000 0.280 84 E C -1.620 175.030 176.600 0.084 0.000 1.019 84 E CA -0.807 55.541 56.400 -0.086 0.000 0.806 84 E CB 1.866 31.523 29.700 -0.072 0.000 1.246 84 E HN -0.273 nan 8.360 nan 0.000 0.443 85 V N 1.818 121.803 119.914 0.119 0.000 2.407 85 V HA 0.342 4.420 4.120 -0.070 0.000 0.291 85 V C -0.675 175.477 176.094 0.096 0.000 1.018 85 V CA -0.763 61.619 62.300 0.138 0.000 0.842 85 V CB 1.556 33.507 31.823 0.213 0.000 0.996 85 V HN 0.585 nan 8.190 nan 0.000 0.426 86 V N 4.058 124.018 119.914 0.077 0.000 2.370 86 V HA 0.662 4.739 4.120 -0.070 0.000 0.283 86 V C 0.092 176.221 176.094 0.059 0.000 1.023 86 V CA -0.006 62.328 62.300 0.057 0.000 0.857 86 V CB 1.674 33.522 31.823 0.042 0.000 0.985 86 V HN 0.850 nan 8.190 nan 0.000 0.443 87 S N 3.194 118.929 115.700 0.057 0.000 2.548 87 S HA 0.653 5.081 4.470 -0.070 0.000 0.276 87 S C 0.522 175.148 174.600 0.042 0.000 1.129 87 S CA 0.335 58.567 58.200 0.053 0.000 0.931 87 S CB 1.507 64.747 63.200 0.067 0.000 1.068 87 S HN 1.835 nan 8.310 nan 0.000 0.480 88 G N 2.433 111.253 108.800 0.034 0.000 2.249 88 G HA2 -0.013 3.905 3.960 -0.070 0.000 0.273 88 G HA3 -0.013 3.905 3.960 -0.070 0.000 0.273 88 G C 1.177 176.090 174.900 0.022 0.000 1.036 88 G CA 0.698 45.813 45.100 0.027 0.000 0.824 88 G HN 2.191 nan 8.290 nan 0.000 0.504 89 G N -1.548 107.265 108.800 0.021 0.000 2.246 89 G HA2 0.018 3.936 3.960 -0.070 0.000 0.273 89 G HA3 0.018 3.936 3.960 -0.070 0.000 0.273 89 G C 0.001 174.909 174.900 0.014 0.000 1.055 89 G CA 1.399 46.508 45.100 0.015 0.000 0.851 89 G HN 1.970 nan 8.290 nan 0.000 0.500 90 Q N -0.783 119.029 119.800 0.020 0.000 2.284 90 Q HA 0.528 4.826 4.340 -0.070 0.000 0.269 90 Q C -0.430 175.584 176.000 0.023 0.000 1.026 90 Q CA -0.930 54.883 55.803 0.017 0.000 0.831 90 Q CB 2.136 30.886 28.738 0.021 0.000 1.322 90 Q HN 0.393 nan 8.270 nan 0.000 0.419 91 V N 6.680 126.600 119.914 0.010 0.000 2.421 91 V HA 0.058 4.135 4.120 -0.070 0.000 0.271 91 V C 1.193 177.298 176.094 0.019 0.000 1.031 91 V CA 0.451 62.758 62.300 0.011 0.000 1.032 91 V CB -0.162 31.649 31.823 -0.020 0.000 1.009 91 V HN 0.835 nan 8.190 nan 0.000 0.477 92 I N 1.886 122.487 120.570 0.051 0.000 3.860 92 I HA 0.491 4.619 4.170 -0.070 0.000 0.319 92 I C 0.164 176.330 176.117 0.082 0.000 1.279 92 I CA 0.443 61.791 61.300 0.081 0.000 1.220 92 I CB 0.290 38.364 38.000 0.125 0.000 1.027 92 I HN 0.473 nan 8.210 nan 0.000 0.428 93 F N 1.645 121.475 119.950 -0.201 0.000 2.672 93 F HA 0.536 5.022 4.527 -0.068 0.000 0.311 93 F C -1.697 173.953 175.800 -0.249 0.000 1.113 93 F CA -0.673 57.070 58.000 -0.429 0.000 0.996 93 F CB 1.322 39.667 39.000 -1.091 0.000 1.286 93 F HN -0.041 nan 8.300 nan 0.000 0.441 94 H N 5.313 123.591 119.070 -1.320 0.000 2.954 94 H HA 0.318 4.834 4.556 -0.068 0.000 0.361 94 H C -0.042 174.545 175.328 -1.234 0.000 1.122 94 H CA -0.510 54.917 56.048 -1.036 0.000 1.217 94 H CB 2.568 32.039 29.762 -0.484 0.000 1.776 94 H HN 0.848 nan 8.280 nan 0.000 0.533 95 K N 2.249 121.971 120.400 -1.131 0.000 2.052 95 K HA -0.159 4.119 4.320 -0.070 0.000 0.215 95 K C 0.650 177.088 176.600 -0.271 0.000 1.053 95 K CA 1.426 57.369 56.287 -0.574 0.000 0.934 95 K CB 0.112 32.378 32.500 -0.391 0.000 0.717 95 K HN 0.193 nan 8.250 nan 0.000 0.450 96 L N 1.506 122.709 121.223 -0.033 0.000 2.796 96 L HA 0.174 4.472 4.340 -0.070 0.000 0.235 96 L C 0.195 177.070 176.870 0.008 0.000 1.344 96 L CA 0.522 55.398 54.840 0.059 0.000 1.245 96 L CB -0.989 41.145 42.059 0.125 0.000 1.556 96 L HN 0.221 nan 8.230 nan 0.000 0.423 97 E N 0.000 120.154 120.200 -0.077 0.000 2.725 97 E HA 0.000 4.308 4.350 -0.070 0.000 0.291 97 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 97 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440