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 3cxc_1_W DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.717 176.600 0.195 0.000 1.382 7 E CA 0.000 56.543 56.400 0.238 0.000 0.976 7 E CB 0.000 29.796 29.700 0.160 0.000 0.812 8 R N 0.407 121.047 120.500 0.232 0.000 2.780 8 R HA 0.546 4.886 4.340 0.000 0.000 0.280 8 R C -1.982 174.423 176.300 0.176 0.000 1.016 8 R CA -0.882 55.319 56.100 0.168 0.000 0.854 8 R CB 0.753 31.128 30.300 0.126 0.000 1.293 8 R HN 0.184 nan 8.270 nan 0.000 0.483 9 V N 1.622 121.607 119.914 0.117 0.000 2.417 9 V HA 0.570 4.690 4.120 0.000 0.000 0.291 9 V C -0.622 175.524 176.094 0.087 0.000 1.024 9 V CA -0.553 61.801 62.300 0.091 0.000 0.861 9 V CB 1.654 33.508 31.823 0.052 0.000 0.985 9 V HN 0.517 nan 8.190 nan 0.000 0.436 10 V N 3.246 123.215 119.914 0.091 0.000 2.823 10 V HA 0.514 4.634 4.120 0.000 0.000 0.312 10 V C 0.052 176.141 176.094 -0.007 0.000 1.072 10 V CA -0.615 61.725 62.300 0.067 0.000 0.937 10 V CB 2.470 34.393 31.823 0.165 0.000 1.013 10 V HN 0.823 nan 8.190 nan 0.000 0.430 11 T N 5.606 120.137 114.554 -0.038 0.000 2.753 11 T HA 0.501 4.851 4.350 0.000 0.000 0.297 11 T C -0.184 174.410 174.700 -0.177 0.000 0.981 11 T CA -0.175 61.879 62.100 -0.076 0.000 0.956 11 T CB 0.132 68.974 68.868 -0.042 0.000 0.936 11 T HN 0.315 nan 8.240 nan 0.000 0.463 12 I N 6.939 127.357 120.570 -0.252 0.000 2.325 12 I HA 0.305 4.475 4.170 0.000 0.000 0.291 12 I C -2.097 173.904 176.117 -0.193 0.000 1.019 12 I CA -3.405 57.643 61.300 -0.420 0.000 1.302 12 I CB 0.744 38.505 38.000 -0.398 0.000 1.401 12 I HN 0.296 nan 8.210 nan 0.000 0.485 13 P HA 0.319 nan 4.420 nan 0.000 0.292 13 P C -0.356 176.929 177.300 -0.026 0.000 1.287 13 P CA -0.387 62.690 63.100 -0.039 0.000 0.800 13 P CB 1.595 33.301 31.700 0.011 0.000 0.945 14 L N 3.968 125.173 121.223 -0.029 0.000 3.154 14 L HA 0.311 4.651 4.340 0.000 0.000 0.266 14 L C 2.110 178.968 176.870 -0.021 0.000 1.300 14 L CA -0.323 54.501 54.840 -0.026 0.000 1.028 14 L CB -0.248 41.785 42.059 -0.042 0.000 1.412 14 L HN 0.339 nan 8.230 nan 0.000 0.564 15 R N -1.767 118.728 120.500 -0.009 0.000 2.189 15 R HA -0.049 4.291 4.340 0.000 0.000 0.218 15 R C 0.479 176.775 176.300 -0.008 0.000 1.074 15 R CA 0.913 57.008 56.100 -0.009 0.000 0.991 15 R CB -0.158 30.141 30.300 -0.000 0.000 0.883 15 R HN 0.144 nan 8.270 nan 0.000 0.457 16 D N 1.246 121.645 120.400 -0.001 0.000 2.363 16 D HA 0.052 4.692 4.640 0.000 0.000 0.226 16 D C 1.081 177.372 176.300 -0.013 0.000 1.020 16 D CA 0.822 54.821 54.000 -0.001 0.000 0.892 16 D CB 0.605 41.412 40.800 0.013 0.000 0.900 16 D HN 0.463 nan 8.370 nan 0.000 0.531 17 A N 0.007 122.812 122.820 -0.026 0.000 2.275 17 A HA 0.053 4.373 4.320 0.000 0.000 0.212 17 A C 1.872 179.426 177.584 -0.049 0.000 1.201 17 A CA -0.022 51.989 52.037 -0.045 0.000 0.843 17 A CB -0.001 18.961 19.000 -0.063 0.000 0.873 17 A HN 0.041 nan 8.150 nan 0.000 0.492 18 R N -0.629 119.850 120.500 -0.034 0.000 2.276 18 R HA 0.165 4.505 4.340 0.000 0.000 0.196 18 R C 1.929 178.215 176.300 -0.023 0.000 0.961 18 R CA 0.717 56.799 56.100 -0.030 0.000 1.024 18 R CB -0.057 30.230 30.300 -0.022 0.000 0.940 18 R HN 0.428 nan 8.270 nan 0.000 0.480 19 A N 1.041 123.849 122.820 -0.021 0.000 2.067 19 A HA -0.060 4.260 4.320 0.000 0.000 0.217 19 A C 0.759 178.331 177.584 -0.020 0.000 1.156 19 A CA 0.395 52.423 52.037 -0.015 0.000 0.683 19 A CB 0.084 19.078 19.000 -0.010 0.000 0.808 19 A HN 0.123 nan 8.150 nan 0.000 0.455 20 E N 1.254 121.433 120.200 -0.034 0.000 2.249 20 E HA 0.360 4.710 4.350 0.000 0.000 0.280 20 E C -2.549 174.017 176.600 -0.057 0.000 1.016 20 E CA -2.864 53.507 56.400 -0.048 0.000 0.830 20 E CB 0.702 30.362 29.700 -0.068 0.000 1.081 20 E HN 0.108 nan 8.360 nan 0.000 0.395 21 P HA -0.140 nan 4.420 nan 0.000 0.261 21 P C -0.041 177.218 177.300 -0.067 0.000 1.158 21 P CA 0.234 63.323 63.100 -0.018 0.000 0.758 21 P CB 0.572 32.291 31.700 0.032 0.000 0.763 22 N N 2.701 121.408 118.700 0.010 0.000 2.069 22 N HA -0.216 4.524 4.740 0.000 0.000 0.196 22 N C 1.605 177.102 175.510 -0.022 0.000 1.024 22 N CA 1.634 54.681 53.050 -0.006 0.000 0.869 22 N CB -0.973 37.529 38.487 0.027 0.000 1.035 22 N HN 0.688 nan 8.380 nan 0.000 0.434 23 H N 0.141 119.183 119.070 -0.047 0.000 2.567 23 H HA 0.108 4.664 4.556 0.000 0.000 0.276 23 H C 0.045 175.331 175.328 -0.070 0.000 1.016 23 H CA 0.682 56.701 56.048 -0.050 0.000 1.186 23 H CB -0.156 29.591 29.762 -0.024 0.000 1.351 23 H HN 0.242 nan 8.280 nan 0.000 0.605 24 K N 0.494 120.632 120.400 -0.436 0.000 2.619 24 K HA 0.250 4.570 4.320 0.000 0.000 0.201 24 K C 1.470 177.898 176.600 -0.286 0.000 1.090 24 K CA -0.327 55.728 56.287 -0.386 0.000 1.063 24 K CB 0.950 33.178 32.500 -0.455 0.000 0.810 24 K HN 0.037 nan 8.250 nan 0.000 0.506 25 R N 1.129 121.475 120.500 -0.257 0.000 2.083 25 R HA -0.146 4.194 4.340 0.000 0.000 0.237 25 R C 2.252 178.377 176.300 -0.291 0.000 1.137 25 R CA 1.751 57.717 56.100 -0.224 0.000 0.951 25 R CB -0.489 29.700 30.300 -0.185 0.000 0.851 25 R HN 0.227 nan 8.270 nan 0.000 0.434 26 A N 2.237 124.766 122.820 -0.485 0.000 1.863 26 A HA -0.316 4.004 4.320 0.000 0.000 0.218 26 A C 1.654 178.990 177.584 -0.414 0.000 1.233 26 A CA 2.426 54.020 52.037 -0.738 0.000 0.655 26 A CB -1.026 16.906 19.000 -1.780 0.000 0.839 26 A HN 0.337 nan 8.150 nan 0.000 0.454 27 D N -0.461 119.764 120.400 -0.292 0.000 2.154 27 D HA -0.241 4.399 4.640 0.000 0.000 0.190 27 D C 1.817 178.105 176.300 -0.020 0.000 1.003 27 D CA 2.020 56.029 54.000 0.015 0.000 0.849 27 D CB -0.357 40.471 40.800 0.047 0.000 0.942 27 D HN 0.486 nan 8.370 nan 0.000 0.446 28 K N 0.763 121.117 120.400 -0.077 0.000 2.032 28 K HA -0.070 4.250 4.320 0.000 0.000 0.209 28 K C 1.893 178.471 176.600 -0.038 0.000 1.048 28 K CA 1.614 57.870 56.287 -0.051 0.000 0.927 28 K CB -0.743 31.716 32.500 -0.068 0.000 0.712 28 K HN 0.119 nan 8.250 nan 0.000 0.441 29 A N 0.435 123.213 122.820 -0.070 0.000 1.859 29 A HA -0.240 4.080 4.320 0.000 0.000 0.217 29 A C 2.205 179.784 177.584 -0.008 0.000 1.198 29 A CA 2.372 54.378 52.037 -0.051 0.000 0.629 29 A CB -0.752 18.195 19.000 -0.090 0.000 0.830 29 A HN 0.426 nan 8.150 nan 0.000 0.446 30 M N -0.267 119.344 119.600 0.017 0.000 2.192 30 M HA -0.156 4.324 4.480 0.000 0.000 0.259 30 M C 1.802 178.133 176.300 0.051 0.000 1.071 30 M CA 1.507 56.849 55.300 0.070 0.000 1.082 30 M CB -0.689 32.006 32.600 0.158 0.000 1.373 30 M HN 0.484 nan 8.290 nan 0.000 0.408 31 I N -1.487 119.106 120.570 0.038 0.000 2.333 31 I HA -0.285 3.885 4.170 0.000 0.000 0.246 31 I C 2.041 178.180 176.117 0.037 0.000 1.106 31 I CA 0.789 62.110 61.300 0.034 0.000 1.411 31 I CB -0.397 37.618 38.000 0.024 0.000 1.082 31 I HN 0.236 nan 8.210 nan 0.000 0.420 32 L N 0.553 121.796 121.223 0.032 0.000 2.042 32 L HA -0.260 4.080 4.340 0.000 0.000 0.210 32 L C 2.569 179.487 176.870 0.081 0.000 1.076 32 L CA 1.656 56.526 54.840 0.051 0.000 0.749 32 L CB -0.567 41.511 42.059 0.031 0.000 0.893 32 L HN 0.249 nan 8.230 nan 0.000 0.432 33 I N -0.432 120.168 120.570 0.050 0.000 2.127 33 I HA -0.352 3.818 4.170 0.000 0.000 0.241 33 I C 2.899 179.068 176.117 0.087 0.000 1.075 33 I CA 1.435 62.766 61.300 0.050 0.000 1.334 33 I CB -0.418 37.591 38.000 0.015 0.000 1.040 33 I HN 0.293 nan 8.210 nan 0.000 0.405 34 R N 1.353 121.887 120.500 0.056 0.000 2.083 34 R HA -0.225 4.115 4.340 0.000 0.000 0.237 34 R C 2.099 178.439 176.300 0.067 0.000 1.137 34 R CA 2.002 58.128 56.100 0.042 0.000 0.951 34 R CB -0.255 30.061 30.300 0.025 0.000 0.851 34 R HN 0.424 nan 8.270 nan 0.000 0.434 35 E N -0.666 119.580 120.200 0.076 0.000 2.118 35 E HA -0.251 4.099 4.350 0.000 0.000 0.195 35 E C 2.016 178.681 176.600 0.108 0.000 0.992 35 E CA 1.108 57.550 56.400 0.071 0.000 0.804 35 E CB -0.326 29.410 29.700 0.060 0.000 0.741 35 E HN 0.519 nan 8.360 nan 0.000 0.458 36 H N 1.409 120.529 119.070 0.083 0.000 2.256 36 H HA -0.095 4.461 4.556 0.000 0.000 0.299 36 H C 2.297 177.779 175.328 0.256 0.000 1.071 36 H CA 1.483 57.640 56.048 0.182 0.000 1.280 36 H CB -0.166 29.699 29.762 0.172 0.000 1.370 36 H HN 0.085 nan 8.280 nan 0.000 0.490 37 L N 0.490 121.923 121.223 0.350 0.000 1.971 37 L HA -0.239 4.101 4.340 0.000 0.000 0.215 37 L C 3.200 180.204 176.870 0.223 0.000 1.072 37 L CA 1.353 56.348 54.840 0.257 0.000 0.758 37 L CB -0.890 41.149 42.059 -0.033 0.000 0.889 37 L HN 0.290 nan 8.230 nan 0.000 0.433 38 A N 0.272 123.151 122.820 0.099 0.000 1.903 38 A HA -0.331 3.989 4.320 0.000 0.000 0.219 38 A C 2.419 180.036 177.584 0.054 0.000 1.191 38 A CA 2.591 54.665 52.037 0.061 0.000 0.638 38 A CB -0.638 18.375 19.000 0.023 0.000 0.823 38 A HN 0.483 nan 8.150 nan 0.000 0.451 39 K N -1.634 118.762 120.400 -0.007 0.000 1.984 39 K HA -0.188 4.132 4.320 0.000 0.000 0.209 39 K C 1.957 178.453 176.600 -0.174 0.000 1.046 39 K CA 1.436 57.636 56.287 -0.145 0.000 0.934 39 K CB -0.421 31.891 32.500 -0.315 0.000 0.717 39 K HN 0.617 nan 8.250 nan 0.000 0.438 40 H N -1.112 117.958 119.070 0.001 0.000 2.491 40 H HA -0.067 4.489 4.556 0.000 0.000 0.290 40 H C 0.659 175.937 175.328 -0.083 0.000 1.050 40 H CA 0.992 57.017 56.048 -0.040 0.000 1.309 40 H CB 0.134 29.867 29.762 -0.048 0.000 1.392 40 H HN 0.212 nan 8.280 nan 0.000 0.554 41 F N 0.492 120.475 119.950 0.055 0.000 2.684 41 F HA 0.172 4.699 4.527 0.000 0.000 0.298 41 F C 0.718 176.517 175.800 -0.002 0.000 1.120 41 F CA -0.387 57.633 58.000 0.034 0.000 1.332 41 F CB 0.148 39.169 39.000 0.034 0.000 0.986 41 F HN -0.250 nan 8.300 nan 0.000 0.524 42 S N 0.754 116.507 115.700 0.088 0.000 3.247 42 S HA -0.112 4.358 4.470 0.000 0.000 0.341 42 S C -0.122 174.508 174.600 0.049 0.000 0.924 42 S CA 0.221 58.442 58.200 0.035 0.000 1.323 42 S CB -1.381 61.824 63.200 0.007 0.000 0.918 42 S HN 0.150 nan 8.310 nan 0.000 0.523 43 V N 0.483 120.427 119.914 0.050 0.000 3.188 43 V HA 0.425 4.545 4.120 0.000 0.000 0.305 43 V C -0.250 175.848 176.094 0.007 0.000 1.232 43 V CA -1.215 61.101 62.300 0.026 0.000 1.043 43 V CB 2.294 34.133 31.823 0.027 0.000 1.068 43 V HN 0.358 nan 8.190 nan 0.000 0.439 44 D N 0.610 121.006 120.400 -0.008 0.000 2.304 44 D HA 0.290 4.930 4.640 0.000 0.000 0.247 44 D C 1.055 177.346 176.300 -0.014 0.000 1.089 44 D CA -0.104 53.889 54.000 -0.011 0.000 0.910 44 D CB 1.113 41.905 40.800 -0.014 0.000 1.199 44 D HN 0.614 nan 8.370 nan 0.000 0.426 45 E N 0.637 120.831 120.200 -0.010 0.000 2.338 45 E HA -0.131 4.219 4.350 0.000 0.000 0.197 45 E C 0.509 177.100 176.600 -0.015 0.000 1.007 45 E CA 0.649 57.044 56.400 -0.009 0.000 0.849 45 E CB 0.176 29.875 29.700 -0.002 0.000 0.774 45 E HN 0.454 nan 8.360 nan 0.000 0.506 46 D N 0.883 121.272 120.400 -0.017 0.000 2.234 46 D HA -0.054 4.586 4.640 0.000 0.000 0.205 46 D C 1.717 177.998 176.300 -0.031 0.000 0.962 46 D CA 0.796 54.784 54.000 -0.020 0.000 0.855 46 D CB 0.140 40.930 40.800 -0.017 0.000 0.951 46 D HN 0.153 nan 8.370 nan 0.000 0.500 47 A N 0.862 123.658 122.820 -0.040 0.000 2.208 47 A HA 0.110 4.430 4.320 0.000 0.000 0.209 47 A C 1.101 178.634 177.584 -0.085 0.000 1.161 47 A CA 0.025 52.024 52.037 -0.064 0.000 0.782 47 A CB 0.169 19.128 19.000 -0.068 0.000 0.816 47 A HN 0.013 nan 8.150 nan 0.000 0.477 48 V N 1.442 121.315 119.914 -0.068 0.000 2.427 48 V HA 0.281 4.401 4.120 0.000 0.000 0.268 48 V C 0.387 176.438 176.094 -0.070 0.000 1.046 48 V CA -0.362 61.888 62.300 -0.084 0.000 0.970 48 V CB 0.442 32.227 31.823 -0.063 0.000 1.001 48 V HN 0.577 nan 8.190 nan 0.000 0.476 49 R N 5.958 126.407 120.500 -0.084 0.000 2.294 49 R HA 0.615 4.955 4.340 0.000 0.000 0.319 49 R C -1.275 174.995 176.300 -0.051 0.000 0.984 49 R CA -0.520 55.546 56.100 -0.057 0.000 0.861 49 R CB 0.893 31.163 30.300 -0.050 0.000 1.104 49 R HN 0.707 nan 8.270 nan 0.000 0.451 50 L N 4.210 125.414 121.223 -0.032 0.000 2.276 50 L HA 0.290 4.630 4.340 0.000 0.000 0.286 50 L C -0.271 176.591 176.870 -0.014 0.000 1.024 50 L CA -1.042 53.785 54.840 -0.023 0.000 0.826 50 L CB 1.363 43.417 42.059 -0.008 0.000 1.211 50 L HN 0.760 nan 8.230 nan 0.000 0.422 51 D N 5.338 125.730 120.400 -0.013 0.000 2.488 51 D HA 0.010 4.650 4.640 0.000 0.000 0.238 51 D C -1.498 174.800 176.300 -0.004 0.000 1.138 51 D CA -0.887 53.109 54.000 -0.006 0.000 0.873 51 D CB 1.233 42.032 40.800 -0.002 0.000 1.183 51 D HN 0.230 nan 8.370 nan 0.000 0.458 52 P HA -0.256 nan 4.420 nan 0.000 0.218 52 P C 1.208 178.508 177.300 -0.000 0.000 1.147 52 P CA 1.720 64.812 63.100 -0.013 0.000 0.827 52 P CB -0.046 31.641 31.700 -0.023 0.000 0.778 53 S N -1.320 114.382 115.700 0.004 0.000 2.383 53 S HA -0.184 4.286 4.470 0.000 0.000 0.229 53 S C 1.915 176.529 174.600 0.023 0.000 1.030 53 S CA 1.211 59.418 58.200 0.011 0.000 1.002 53 S CB -1.561 61.644 63.200 0.008 0.000 0.829 53 S HN 0.116 nan 8.310 nan 0.000 0.467 54 I N 2.189 122.772 120.570 0.022 0.000 2.252 54 I HA -0.145 4.025 4.170 0.000 0.000 0.245 54 I C 2.803 178.961 176.117 0.069 0.000 1.102 54 I CA 1.511 62.831 61.300 0.032 0.000 1.385 54 I CB -0.621 37.391 38.000 0.019 0.000 1.064 54 I HN 0.363 nan 8.210 nan 0.000 0.414 55 N N 1.307 120.050 118.700 0.072 0.000 2.069 55 N HA -0.235 4.505 4.740 0.000 0.000 0.191 55 N C 1.724 177.340 175.510 0.177 0.000 1.031 55 N CA 1.714 54.841 53.050 0.128 0.000 0.852 55 N CB -0.055 38.446 38.487 0.023 0.000 1.018 55 N HN 0.287 nan 8.380 nan 0.000 0.423 56 E N -0.616 119.636 120.200 0.087 0.000 2.265 56 E HA -0.098 4.252 4.350 0.000 0.000 0.196 56 E C 1.801 178.472 176.600 0.119 0.000 0.996 56 E CA 0.804 57.261 56.400 0.096 0.000 0.832 56 E CB -0.121 29.603 29.700 0.040 0.000 0.756 56 E HN 0.519 nan 8.360 nan 0.000 0.491 57 A N 1.483 124.360 122.820 0.094 0.000 1.872 57 A HA -0.019 4.301 4.320 0.000 0.000 0.214 57 A C 2.401 180.032 177.584 0.078 0.000 1.187 57 A CA 1.408 53.486 52.037 0.068 0.000 0.614 57 A CB -0.579 18.445 19.000 0.040 0.000 0.826 57 A HN 0.283 nan 8.150 nan 0.000 0.442 58 A N -1.767 121.116 122.820 0.104 0.000 1.933 58 A HA -0.122 4.198 4.320 0.000 0.000 0.218 58 A C 1.689 179.281 177.584 0.014 0.000 1.175 58 A CA 1.300 53.366 52.037 0.048 0.000 0.628 58 A CB -0.735 18.300 19.000 0.057 0.000 0.814 58 A HN 0.723 nan 8.150 nan 0.000 0.444 59 W N -0.592 120.702 121.300 -0.010 0.000 3.353 59 W HA 0.470 5.130 4.660 -0.000 0.000 0.304 59 W C 2.166 178.682 176.519 -0.005 0.000 1.273 59 W CA -0.176 57.165 57.345 -0.007 0.000 1.773 59 W CB -0.226 29.230 29.460 -0.007 0.000 1.095 59 W HN 0.400 nan 8.180 nan 0.000 0.676 60 A N 1.166 124.082 122.820 0.160 0.000 1.884 60 A HA -0.231 4.089 4.320 0.000 0.000 0.219 60 A C 1.882 179.509 177.584 0.072 0.000 1.197 60 A CA 1.525 53.620 52.037 0.098 0.000 0.637 60 A CB -0.491 18.544 19.000 0.058 0.000 0.827 60 A HN 0.328 nan 8.150 nan 0.000 0.450 61 R N -0.711 119.811 120.500 0.037 0.000 2.568 61 R HA 0.396 4.736 4.340 0.000 0.000 0.288 61 R C 0.503 176.812 176.300 0.017 0.000 1.077 61 R CA 0.376 56.489 56.100 0.021 0.000 1.102 61 R CB -0.319 29.980 30.300 -0.001 0.000 1.278 61 R HN 0.785 nan 8.270 nan 0.000 0.560 62 G N 0.826 109.656 108.800 0.050 0.000 2.663 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 62 G C -0.022 174.827 174.900 -0.085 0.000 1.288 62 G CA -0.408 44.722 45.100 0.049 0.000 0.836 62 G HN 0.320 nan 8.290 nan 0.000 0.584 63 R N 0.124 120.562 120.500 -0.104 0.000 2.152 63 R HA 0.076 4.416 4.340 0.000 0.000 0.232 63 R C 2.750 178.857 176.300 -0.321 0.000 1.117 63 R CA 2.637 58.497 56.100 -0.400 0.000 0.981 63 R CB -0.345 29.850 30.300 -0.174 0.000 0.870 63 R HN 1.031 nan 8.270 nan 0.000 0.451 64 A N 0.019 122.747 122.820 -0.153 0.000 2.044 64 A HA 0.093 4.413 4.320 0.000 0.000 0.213 64 A C 0.163 177.683 177.584 -0.107 0.000 1.169 64 A CA 0.186 52.158 52.037 -0.108 0.000 0.724 64 A CB 0.268 19.251 19.000 -0.029 0.000 0.840 64 A HN 0.234 nan 8.150 nan 0.000 0.463 65 N N 1.357 119.996 118.700 -0.101 0.000 2.817 65 N HA 0.222 4.962 4.740 0.000 0.000 0.234 65 N C -1.144 174.308 175.510 -0.098 0.000 1.066 65 N CA 0.172 53.175 53.050 -0.079 0.000 0.926 65 N CB 1.102 39.563 38.487 -0.044 0.000 1.176 65 N HN 0.038 nan 8.380 nan 0.000 0.506 66 T N 2.558 117.043 114.554 -0.115 0.000 2.902 66 T HA 0.400 4.750 4.350 0.000 0.000 0.283 66 T C -2.066 172.590 174.700 -0.072 0.000 1.009 66 T CA -1.131 60.900 62.100 -0.115 0.000 1.051 66 T CB 1.515 70.289 68.868 -0.157 0.000 0.999 66 T HN 0.291 nan 8.240 nan 0.000 0.474 67 P HA 0.139 nan 4.420 nan 0.000 0.271 67 P C 0.691 177.966 177.300 -0.041 0.000 1.216 67 P CA -0.287 62.789 63.100 -0.039 0.000 0.776 67 P CB 0.808 32.490 31.700 -0.029 0.000 0.881 68 S N 1.788 117.468 115.700 -0.033 0.000 2.447 68 S HA -0.064 4.406 4.470 0.000 0.000 0.233 68 S C 0.752 175.332 174.600 -0.033 0.000 1.006 68 S CA 0.823 59.005 58.200 -0.031 0.000 0.957 68 S CB -0.292 62.894 63.200 -0.023 0.000 0.773 68 S HN 0.492 nan 8.310 nan 0.000 0.507 69 K N -0.296 120.083 120.400 -0.035 0.000 2.283 69 K HA 0.790 5.110 4.320 0.000 0.000 0.257 69 K C -1.494 175.078 176.600 -0.046 0.000 1.066 69 K CA -0.935 55.326 56.287 -0.044 0.000 0.891 69 K CB 2.032 34.510 32.500 -0.036 0.000 1.438 69 K HN 0.143 nan 8.250 nan 0.000 0.464 70 I N 0.693 121.230 120.570 -0.056 0.000 2.758 70 I HA 0.146 4.316 4.170 0.000 0.000 0.283 70 I C -1.716 174.369 176.117 -0.054 0.000 1.566 70 I CA -0.356 60.916 61.300 -0.047 0.000 1.084 70 I CB 1.399 39.372 38.000 -0.045 0.000 1.469 70 I HN 0.466 nan 8.210 nan 0.000 0.422 71 R N 5.485 125.965 120.500 -0.032 0.000 2.267 71 R HA 0.639 4.979 4.340 0.000 0.000 0.319 71 R C -1.109 175.181 176.300 -0.017 0.000 1.067 71 R CA -0.369 55.716 56.100 -0.024 0.000 0.936 71 R CB 1.768 32.062 30.300 -0.010 0.000 1.006 71 R HN 0.369 nan 8.270 nan 0.000 0.452 72 V N 4.199 124.104 119.914 -0.015 0.000 2.588 72 V HA 0.371 4.491 4.120 0.000 0.000 0.304 72 V C -0.747 175.357 176.094 0.016 0.000 1.042 72 V CA -0.902 61.393 62.300 -0.008 0.000 0.877 72 V CB 1.935 33.741 31.823 -0.028 0.000 0.996 72 V HN 0.683 nan 8.190 nan 0.000 0.425 73 R N 4.699 125.207 120.500 0.013 0.000 2.229 73 R HA 0.789 5.129 4.340 0.000 0.000 0.332 73 R C -0.514 175.791 176.300 0.007 0.000 0.989 73 R CA 0.022 56.143 56.100 0.034 0.000 0.842 73 R CB 1.195 31.515 30.300 0.033 0.000 1.119 73 R HN 0.854 nan 8.270 nan 0.000 0.456 74 A N 2.921 125.750 122.820 0.014 0.000 2.384 74 A HA 0.871 5.191 4.320 0.000 0.000 0.312 74 A C -1.386 176.222 177.584 0.041 0.000 1.113 74 A CA -0.633 51.335 52.037 -0.116 0.000 0.779 74 A CB 1.945 20.613 19.000 -0.552 0.000 1.307 74 A HN 0.792 nan 8.150 nan 0.000 0.436 75 A N 0.809 123.650 122.820 0.034 0.000 2.414 75 A HA 0.807 5.127 4.320 0.000 0.000 0.306 75 A C -0.377 177.324 177.584 0.195 0.000 1.054 75 A CA -0.630 51.539 52.037 0.220 0.000 0.724 75 A CB 1.219 20.391 19.000 0.287 0.000 1.267 75 A HN 1.013 nan 8.150 nan 0.000 0.418 76 R N 1.067 121.757 120.500 0.316 0.000 2.637 76 R HA 0.829 5.169 4.340 0.000 0.000 0.291 76 R C -0.978 175.492 176.300 0.283 0.000 0.963 76 R CA -0.332 55.878 56.100 0.183 0.000 0.901 76 R CB 0.902 31.378 30.300 0.294 0.000 1.160 76 R HN 1.311 nan 8.270 nan 0.000 0.457 77 F N -0.505 119.483 119.950 0.064 0.000 3.749 77 F HA 0.361 4.888 4.527 0.000 0.000 0.319 77 F C -1.254 174.564 175.800 0.031 0.000 0.973 77 F CA -0.717 57.309 58.000 0.044 0.000 0.800 77 F CB 0.151 39.172 39.000 0.036 0.000 1.713 77 F HN 0.843 nan 8.300 nan 0.000 0.447 78 E N -0.072 120.390 120.200 0.436 0.000 8.976 78 E HA -0.168 4.182 4.350 0.000 0.000 0.525 78 E C 0.078 176.746 176.600 0.114 0.000 1.411 78 E CA 0.913 57.476 56.400 0.273 0.000 2.514 78 E CB -0.312 29.506 29.700 0.197 0.000 1.008 78 E HN 0.940 nan 8.360 nan 0.000 0.264 79 E N 0.920 121.171 120.200 0.085 0.000 2.478 79 E HA -0.058 4.292 4.350 0.000 0.000 0.198 79 E C 1.341 177.958 176.600 0.027 0.000 1.046 79 E CA 1.805 58.235 56.400 0.050 0.000 0.870 79 E CB 0.078 29.804 29.700 0.044 0.000 0.818 79 E HN 0.467 nan 8.360 nan 0.000 0.527 80 E N 0.130 120.337 120.200 0.013 0.000 2.508 80 E HA 0.218 4.568 4.350 0.000 0.000 0.217 80 E C -0.224 176.366 176.600 -0.016 0.000 0.896 80 E CA 0.337 56.736 56.400 -0.003 0.000 1.118 80 E CB 0.573 30.267 29.700 -0.009 0.000 1.133 80 E HN 0.253 nan 8.360 nan 0.000 0.526 81 G N 2.259 111.041 108.800 -0.030 0.000 3.322 81 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 81 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 81 G C -0.635 174.202 174.900 -0.105 0.000 1.015 81 G CA 0.103 45.174 45.100 -0.049 0.000 0.826 81 G HN 0.258 nan 8.290 nan 0.000 0.538 82 E N 0.448 120.531 120.200 -0.196 0.000 2.429 82 E HA 0.809 5.159 4.350 0.000 0.000 0.280 82 E C -0.459 175.938 176.600 -0.338 0.000 1.068 82 E CA -0.909 55.340 56.400 -0.251 0.000 0.837 82 E CB 1.268 30.790 29.700 -0.297 0.000 1.357 82 E HN 2.042 nan 8.360 nan 0.000 0.455 83 A N 1.387 124.035 122.820 -0.287 0.000 2.374 83 A HA 0.699 5.019 4.320 0.000 0.000 0.305 83 A C -1.094 176.340 177.584 -0.251 0.000 1.053 83 A CA -0.715 51.142 52.037 -0.299 0.000 0.726 83 A CB 0.945 19.743 19.000 -0.338 0.000 1.229 83 A HN 0.542 nan 8.150 nan 0.000 0.431 84 I N 2.626 123.084 120.570 -0.186 0.000 2.441 84 I HA 0.582 4.752 4.170 0.000 0.000 0.295 84 I C -0.726 175.344 176.117 -0.079 0.000 0.994 84 I CA -0.756 60.495 61.300 -0.082 0.000 1.144 84 I CB 1.978 40.003 38.000 0.041 0.000 1.314 84 I HN 0.431 nan 8.210 nan 0.000 0.445 85 V N 4.904 124.774 119.914 -0.074 0.000 3.130 85 V HA 0.627 4.747 4.120 0.000 0.000 0.310 85 V C -0.771 175.305 176.094 -0.031 0.000 1.158 85 V CA -0.671 61.587 62.300 -0.071 0.000 1.029 85 V CB 2.310 34.064 31.823 -0.115 0.000 1.057 85 V HN 0.922 nan 8.190 nan 0.000 0.436 86 E N 0.928 121.116 120.200 -0.020 0.000 2.429 86 E HA 0.781 5.131 4.350 0.000 0.000 0.280 86 E C -0.560 176.038 176.600 -0.002 0.000 1.068 86 E CA -0.860 55.537 56.400 -0.006 0.000 0.837 86 E CB 1.800 31.502 29.700 0.003 0.000 1.357 86 E HN 0.976 nan 8.360 nan 0.000 0.455 87 A N 0.682 123.504 122.820 0.003 0.000 2.364 87 A HA 0.321 4.641 4.320 0.000 0.000 0.258 87 A C -0.111 177.477 177.584 0.006 0.000 1.131 87 A CA 0.265 52.304 52.037 0.004 0.000 0.800 87 A CB 0.035 19.040 19.000 0.008 0.000 1.086 87 A HN 0.627 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.204 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440