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 1q86_1_Y 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 0.000 176.705 176.600 0.175 0.000 1.382 7 E CA 0.000 56.539 56.400 0.232 0.000 0.976 7 E CB 0.000 29.802 29.700 0.169 0.000 0.812 8 R N 1.045 121.680 120.500 0.226 0.000 2.728 8 R HA 0.590 4.930 4.340 0.000 0.000 0.274 8 R C -1.893 174.513 176.300 0.178 0.000 1.030 8 R CA -0.882 55.309 56.100 0.153 0.000 0.876 8 R CB 1.081 31.430 30.300 0.081 0.000 1.259 8 R HN 0.176 nan 8.270 nan 0.000 0.468 9 V N 1.742 121.724 119.914 0.113 0.000 2.427 9 V HA 0.540 4.660 4.120 0.000 0.000 0.286 9 V C -0.527 175.623 176.094 0.093 0.000 1.034 9 V CA -0.486 61.872 62.300 0.096 0.000 0.893 9 V CB 1.605 33.462 31.823 0.057 0.000 0.982 9 V HN 0.519 nan 8.190 nan 0.000 0.452 10 V N 3.321 123.297 119.914 0.103 0.000 2.876 10 V HA 0.483 4.603 4.120 0.000 0.000 0.312 10 V C -0.025 176.086 176.094 0.029 0.000 1.085 10 V CA -0.613 61.739 62.300 0.087 0.000 0.945 10 V CB 2.578 34.512 31.823 0.185 0.000 1.017 10 V HN 0.828 nan 8.190 nan 0.000 0.428 11 T N 5.670 120.220 114.554 -0.006 0.000 2.753 11 T HA 0.501 4.851 4.350 0.000 0.000 0.297 11 T C -0.217 174.398 174.700 -0.143 0.000 0.981 11 T CA -0.179 61.890 62.100 -0.051 0.000 0.956 11 T CB 0.047 68.895 68.868 -0.034 0.000 0.936 11 T HN 0.317 nan 8.240 nan 0.000 0.463 12 I N 6.791 127.230 120.570 -0.217 0.000 2.325 12 I HA 0.320 4.490 4.170 0.000 0.000 0.291 12 I C -2.130 173.842 176.117 -0.242 0.000 1.019 12 I CA -3.587 57.457 61.300 -0.427 0.000 1.302 12 I CB 0.659 38.422 38.000 -0.395 0.000 1.401 12 I HN 0.290 nan 8.210 nan 0.000 0.485 13 P HA 0.325 nan 4.420 nan 0.000 0.292 13 P C -0.340 176.914 177.300 -0.077 0.000 1.287 13 P CA -0.370 62.673 63.100 -0.094 0.000 0.800 13 P CB 1.575 33.250 31.700 -0.041 0.000 0.945 14 L N 3.908 125.095 121.223 -0.059 0.000 3.141 14 L HA 0.312 4.652 4.340 0.000 0.000 0.267 14 L C 2.122 178.970 176.870 -0.037 0.000 1.281 14 L CA -0.336 54.474 54.840 -0.049 0.000 1.037 14 L CB -0.279 41.746 42.059 -0.057 0.000 1.407 14 L HN 0.328 nan 8.230 nan 0.000 0.566 15 R N -1.615 118.870 120.500 -0.026 0.000 2.148 15 R HA -0.058 4.282 4.340 0.000 0.000 0.223 15 R C 0.583 176.874 176.300 -0.016 0.000 1.088 15 R CA 1.037 57.125 56.100 -0.019 0.000 0.985 15 R CB -0.203 30.091 30.300 -0.010 0.000 0.880 15 R HN 0.135 nan 8.270 nan 0.000 0.451 16 D N 1.152 121.546 120.400 -0.010 0.000 2.363 16 D HA 0.058 4.698 4.640 0.000 0.000 0.226 16 D C 1.230 177.519 176.300 -0.018 0.000 1.020 16 D CA 0.875 54.870 54.000 -0.007 0.000 0.892 16 D CB 0.527 41.331 40.800 0.007 0.000 0.900 16 D HN 0.465 nan 8.370 nan 0.000 0.531 17 A N 0.174 122.976 122.820 -0.030 0.000 2.208 17 A HA -0.005 4.315 4.320 0.000 0.000 0.209 17 A C 1.938 179.493 177.584 -0.049 0.000 1.161 17 A CA 0.148 52.157 52.037 -0.046 0.000 0.782 17 A CB -0.084 18.877 19.000 -0.065 0.000 0.816 17 A HN 0.064 nan 8.150 nan 0.000 0.477 18 R N -0.511 119.967 120.500 -0.036 0.000 2.275 18 R HA 0.126 4.466 4.340 0.000 0.000 0.199 18 R C 2.035 178.321 176.300 -0.023 0.000 0.989 18 R CA 0.731 56.812 56.100 -0.031 0.000 1.016 18 R CB -0.162 30.124 30.300 -0.024 0.000 0.918 18 R HN 0.446 nan 8.270 nan 0.000 0.473 19 A N 1.130 123.937 122.820 -0.021 0.000 2.014 19 A HA -0.088 4.232 4.320 0.000 0.000 0.218 19 A C 0.890 178.464 177.584 -0.018 0.000 1.163 19 A CA 0.473 52.501 52.037 -0.014 0.000 0.652 19 A CB 0.004 18.998 19.000 -0.010 0.000 0.808 19 A HN 0.155 nan 8.150 nan 0.000 0.449 20 E N 1.103 121.285 120.200 -0.031 0.000 2.301 20 E HA 0.337 4.687 4.350 0.000 0.000 0.275 20 E C -2.502 174.071 176.600 -0.046 0.000 1.030 20 E CA -2.725 53.649 56.400 -0.043 0.000 0.852 20 E CB 0.589 30.249 29.700 -0.066 0.000 1.060 20 E HN 0.139 nan 8.360 nan 0.000 0.401 21 P HA -0.094 nan 4.420 nan 0.000 0.261 21 P C -0.077 177.202 177.300 -0.034 0.000 1.173 21 P CA 0.113 63.219 63.100 0.010 0.000 0.760 21 P CB 0.602 32.352 31.700 0.083 0.000 0.783 22 N N 2.768 121.488 118.700 0.032 0.000 2.049 22 N HA -0.222 4.518 4.740 0.000 0.000 0.198 22 N C 1.632 177.132 175.510 -0.017 0.000 1.030 22 N CA 1.694 54.747 53.050 0.005 0.000 0.870 22 N CB -1.101 37.405 38.487 0.031 0.000 1.045 22 N HN 0.688 nan 8.380 nan 0.000 0.434 23 H N 0.323 119.361 119.070 -0.054 0.000 2.568 23 H HA 0.074 4.630 4.556 0.000 0.000 0.281 23 H C -0.042 175.237 175.328 -0.081 0.000 1.028 23 H CA 0.749 56.763 56.048 -0.058 0.000 1.199 23 H CB -0.253 29.491 29.762 -0.031 0.000 1.352 23 H HN 0.244 nan 8.280 nan 0.000 0.605 24 K N 0.586 120.711 120.400 -0.458 0.000 2.826 24 K HA 0.259 4.579 4.320 0.000 0.000 0.206 24 K C 1.278 177.700 176.600 -0.296 0.000 1.116 24 K CA -0.315 55.724 56.287 -0.413 0.000 1.045 24 K CB 0.984 33.196 32.500 -0.479 0.000 0.758 24 K HN 0.054 nan 8.250 nan 0.000 0.465 25 R N 0.966 121.302 120.500 -0.273 0.000 2.070 25 R HA -0.082 4.258 4.340 0.000 0.000 0.233 25 R C 2.277 178.391 176.300 -0.309 0.000 1.137 25 R CA 1.626 57.584 56.100 -0.237 0.000 0.945 25 R CB -0.439 29.743 30.300 -0.198 0.000 0.845 25 R HN 0.239 nan 8.270 nan 0.000 0.430 26 A N 2.257 124.764 122.820 -0.522 0.000 1.882 26 A HA -0.338 3.982 4.320 0.000 0.000 0.220 26 A C 1.651 178.996 177.584 -0.399 0.000 1.253 26 A CA 2.563 54.124 52.037 -0.793 0.000 0.664 26 A CB -1.028 16.782 19.000 -1.984 0.000 0.838 26 A HN 0.355 nan 8.150 nan 0.000 0.460 27 D N -0.672 119.571 120.400 -0.262 0.000 2.106 27 D HA -0.180 4.460 4.640 0.000 0.000 0.191 27 D C 1.871 178.160 176.300 -0.019 0.000 0.997 27 D CA 1.843 55.850 54.000 0.011 0.000 0.834 27 D CB -0.345 40.473 40.800 0.030 0.000 0.956 27 D HN 0.456 nan 8.370 nan 0.000 0.448 28 K N 0.843 121.198 120.400 -0.075 0.000 2.063 28 K HA -0.033 4.287 4.320 0.000 0.000 0.208 28 K C 1.830 178.407 176.600 -0.039 0.000 1.048 28 K CA 1.470 57.727 56.287 -0.051 0.000 0.928 28 K CB -0.676 31.783 32.500 -0.069 0.000 0.713 28 K HN 0.106 nan 8.250 nan 0.000 0.442 29 A N 0.323 123.102 122.820 -0.068 0.000 1.845 29 A HA -0.187 4.133 4.320 0.000 0.000 0.215 29 A C 2.200 179.779 177.584 -0.009 0.000 1.195 29 A CA 2.127 54.133 52.037 -0.052 0.000 0.616 29 A CB -0.684 18.263 19.000 -0.090 0.000 0.832 29 A HN 0.400 nan 8.150 nan 0.000 0.443 30 M N -0.122 119.490 119.600 0.020 0.000 2.192 30 M HA -0.132 4.348 4.480 0.000 0.000 0.259 30 M C 1.747 178.078 176.300 0.051 0.000 1.071 30 M CA 1.453 56.797 55.300 0.072 0.000 1.082 30 M CB -0.634 32.064 32.600 0.163 0.000 1.373 30 M HN 0.477 nan 8.290 nan 0.000 0.408 31 I N -1.479 119.113 120.570 0.037 0.000 2.333 31 I HA -0.281 3.889 4.170 0.000 0.000 0.246 31 I C 2.033 178.171 176.117 0.035 0.000 1.106 31 I CA 0.826 62.146 61.300 0.032 0.000 1.411 31 I CB -0.426 37.587 38.000 0.023 0.000 1.082 31 I HN 0.243 nan 8.210 nan 0.000 0.420 32 L N 0.654 121.894 121.223 0.029 0.000 2.043 32 L HA -0.263 4.077 4.340 0.000 0.000 0.212 32 L C 2.577 179.491 176.870 0.074 0.000 1.075 32 L CA 1.648 56.515 54.840 0.045 0.000 0.752 32 L CB -0.569 41.502 42.059 0.020 0.000 0.891 32 L HN 0.238 nan 8.230 nan 0.000 0.432 33 I N -0.412 120.185 120.570 0.045 0.000 2.118 33 I HA -0.363 3.807 4.170 0.000 0.000 0.241 33 I C 2.886 179.054 176.117 0.086 0.000 1.070 33 I CA 1.529 62.860 61.300 0.051 0.000 1.327 33 I CB -0.424 37.589 38.000 0.022 0.000 1.034 33 I HN 0.295 nan 8.210 nan 0.000 0.405 34 R N 1.217 121.751 120.500 0.056 0.000 2.096 34 R HA -0.183 4.157 4.340 0.000 0.000 0.235 34 R C 2.032 178.369 176.300 0.061 0.000 1.127 34 R CA 1.597 57.721 56.100 0.040 0.000 0.968 34 R CB -0.109 30.204 30.300 0.022 0.000 0.861 34 R HN 0.449 nan 8.270 nan 0.000 0.440 35 E N -0.796 119.451 120.200 0.079 0.000 2.150 35 E HA -0.212 4.138 4.350 0.000 0.000 0.193 35 E C 1.907 178.580 176.600 0.122 0.000 0.985 35 E CA 0.782 57.228 56.400 0.077 0.000 0.814 35 E CB -0.247 29.493 29.700 0.067 0.000 0.752 35 E HN 0.510 nan 8.360 nan 0.000 0.466 36 H N 1.318 120.441 119.070 0.089 0.000 2.299 36 H HA -0.051 4.505 4.556 0.000 0.000 0.302 36 H C 2.229 177.717 175.328 0.265 0.000 1.078 36 H CA 1.188 57.352 56.048 0.193 0.000 1.323 36 H CB 0.057 29.920 29.762 0.169 0.000 1.381 36 H HN 0.105 nan 8.280 nan 0.000 0.498 37 L N 0.310 121.690 121.223 0.262 0.000 2.046 37 L HA -0.157 4.183 4.340 0.000 0.000 0.208 37 L C 3.134 180.096 176.870 0.153 0.000 1.077 37 L CA 1.057 55.994 54.840 0.162 0.000 0.747 37 L CB -0.636 41.377 42.059 -0.077 0.000 0.896 37 L HN 0.259 nan 8.230 nan 0.000 0.432 38 A N 0.175 123.038 122.820 0.071 0.000 1.940 38 A HA -0.263 4.057 4.320 0.000 0.000 0.219 38 A C 2.427 180.036 177.584 0.042 0.000 1.176 38 A CA 2.174 54.239 52.037 0.046 0.000 0.631 38 A CB -0.431 18.578 19.000 0.015 0.000 0.814 38 A HN 0.418 nan 8.150 nan 0.000 0.446 39 K N -1.439 118.955 120.400 -0.009 0.000 2.005 39 K HA -0.135 4.185 4.320 0.000 0.000 0.206 39 K C 1.841 178.337 176.600 -0.173 0.000 1.044 39 K CA 1.128 57.333 56.287 -0.137 0.000 0.942 39 K CB -0.392 31.942 32.500 -0.277 0.000 0.727 39 K HN 0.572 nan 8.250 nan 0.000 0.439 40 H N -1.091 117.961 119.070 -0.031 0.000 2.521 40 H HA -0.068 4.488 4.556 0.000 0.000 0.286 40 H C 0.659 175.937 175.328 -0.085 0.000 1.034 40 H CA 0.982 56.990 56.048 -0.066 0.000 1.278 40 H CB 0.183 29.877 29.762 -0.113 0.000 1.386 40 H HN 0.218 nan 8.280 nan 0.000 0.567 41 F N 0.019 119.981 119.950 0.019 0.000 2.654 41 F HA 0.172 4.699 4.527 0.000 0.000 0.303 41 F C 0.751 176.540 175.800 -0.018 0.000 1.099 41 F CA -0.302 57.704 58.000 0.010 0.000 1.270 41 F CB 0.421 39.428 39.000 0.011 0.000 1.024 41 F HN -0.268 nan 8.300 nan 0.000 0.548 42 S N 0.878 116.630 115.700 0.087 0.000 3.484 42 S HA -0.099 4.371 4.470 0.000 0.000 0.384 42 S C -0.222 174.406 174.600 0.046 0.000 0.932 42 S CA 0.262 58.481 58.200 0.032 0.000 1.293 42 S CB -1.495 61.708 63.200 0.005 0.000 0.919 42 S HN 0.113 nan 8.310 nan 0.000 0.540 43 V N 0.377 120.319 119.914 0.045 0.000 3.206 43 V HA 0.468 4.588 4.120 0.000 0.000 0.305 43 V C -0.335 175.760 176.094 0.002 0.000 1.257 43 V CA -1.200 61.112 62.300 0.020 0.000 1.057 43 V CB 2.279 34.113 31.823 0.018 0.000 1.075 43 V HN 0.356 nan 8.190 nan 0.000 0.443 44 D N 0.570 120.963 120.400 -0.011 0.000 2.255 44 D HA 0.319 4.959 4.640 0.000 0.000 0.249 44 D C 1.053 177.342 176.300 -0.018 0.000 1.078 44 D CA -0.192 53.799 54.000 -0.014 0.000 0.896 44 D CB 1.242 42.033 40.800 -0.015 0.000 1.194 44 D HN 0.602 nan 8.370 nan 0.000 0.429 45 E N 1.001 121.194 120.200 -0.012 0.000 2.331 45 E HA -0.167 4.183 4.350 0.000 0.000 0.199 45 E C 0.455 177.045 176.600 -0.018 0.000 1.008 45 E CA 0.727 57.121 56.400 -0.011 0.000 0.843 45 E CB 0.155 29.853 29.700 -0.003 0.000 0.761 45 E HN 0.483 nan 8.360 nan 0.000 0.507 46 D N 0.685 121.073 120.400 -0.019 0.000 2.234 46 D HA -0.039 4.601 4.640 0.000 0.000 0.205 46 D C 1.695 177.975 176.300 -0.033 0.000 0.962 46 D CA 0.810 54.797 54.000 -0.021 0.000 0.855 46 D CB 0.175 40.965 40.800 -0.017 0.000 0.951 46 D HN 0.168 nan 8.370 nan 0.000 0.500 47 A N 0.765 123.559 122.820 -0.043 0.000 2.178 47 A HA 0.127 4.447 4.320 0.000 0.000 0.211 47 A C 1.083 178.613 177.584 -0.090 0.000 1.157 47 A CA -0.009 51.989 52.037 -0.066 0.000 0.780 47 A CB 0.276 19.234 19.000 -0.069 0.000 0.828 47 A HN -0.004 nan 8.150 nan 0.000 0.476 48 V N 1.507 121.375 119.914 -0.077 0.000 2.427 48 V HA 0.283 4.403 4.120 0.000 0.000 0.268 48 V C 0.393 176.440 176.094 -0.079 0.000 1.046 48 V CA -0.294 61.947 62.300 -0.097 0.000 0.970 48 V CB 0.565 32.340 31.823 -0.080 0.000 1.001 48 V HN 0.592 nan 8.190 nan 0.000 0.476 49 R N 6.026 126.470 120.500 -0.093 0.000 2.295 49 R HA 0.617 4.957 4.340 0.000 0.000 0.324 49 R C -1.362 174.903 176.300 -0.058 0.000 0.968 49 R CA -0.530 55.531 56.100 -0.064 0.000 0.837 49 R CB 0.911 31.177 30.300 -0.057 0.000 1.133 49 R HN 0.688 nan 8.270 nan 0.000 0.450 50 L N 4.036 125.236 121.223 -0.038 0.000 2.265 50 L HA 0.295 4.635 4.340 0.000 0.000 0.289 50 L C -0.188 176.671 176.870 -0.019 0.000 1.033 50 L CA -1.018 53.805 54.840 -0.028 0.000 0.814 50 L CB 1.376 43.428 42.059 -0.012 0.000 1.203 50 L HN 0.754 nan 8.230 nan 0.000 0.423 51 D N 5.292 125.682 120.400 -0.016 0.000 2.488 51 D HA 0.027 4.667 4.640 0.000 0.000 0.238 51 D C -1.533 174.762 176.300 -0.008 0.000 1.138 51 D CA -0.976 53.018 54.000 -0.010 0.000 0.873 51 D CB 1.251 42.049 40.800 -0.004 0.000 1.183 51 D HN 0.232 nan 8.370 nan 0.000 0.458 52 P HA -0.253 nan 4.420 nan 0.000 0.218 52 P C 1.189 178.484 177.300 -0.008 0.000 1.147 52 P CA 1.692 64.779 63.100 -0.022 0.000 0.827 52 P CB -0.040 31.642 31.700 -0.031 0.000 0.778 53 S N -0.517 115.182 115.700 -0.001 0.000 2.359 53 S HA -0.248 4.222 4.470 0.000 0.000 0.222 53 S C 1.908 176.521 174.600 0.021 0.000 1.038 53 S CA 1.582 59.788 58.200 0.009 0.000 1.051 53 S CB -1.781 61.424 63.200 0.008 0.000 0.944 53 S HN 0.093 nan 8.310 nan 0.000 0.433 54 I N 2.878 123.460 120.570 0.021 0.000 2.118 54 I HA -0.279 3.891 4.170 0.000 0.000 0.241 54 I C 2.880 179.038 176.117 0.069 0.000 1.070 54 I CA 1.966 63.286 61.300 0.034 0.000 1.327 54 I CB -0.868 37.145 38.000 0.022 0.000 1.034 54 I HN 0.399 nan 8.210 nan 0.000 0.405 55 N N 1.205 119.943 118.700 0.062 0.000 2.018 55 N HA -0.251 4.489 4.740 0.000 0.000 0.196 55 N C 1.740 177.341 175.510 0.152 0.000 1.043 55 N CA 1.967 55.079 53.050 0.104 0.000 0.856 55 N CB -0.159 38.321 38.487 -0.012 0.000 1.042 55 N HN 0.319 nan 8.380 nan 0.000 0.423 56 E N -0.587 119.651 120.200 0.064 0.000 2.160 56 E HA -0.130 4.220 4.350 0.000 0.000 0.195 56 E C 1.886 178.559 176.600 0.121 0.000 0.991 56 E CA 0.985 57.433 56.400 0.080 0.000 0.810 56 E CB -0.200 29.517 29.700 0.027 0.000 0.742 56 E HN 0.536 nan 8.360 nan 0.000 0.466 57 A N 1.298 124.176 122.820 0.096 0.000 1.873 57 A HA -0.093 4.227 4.320 0.000 0.000 0.215 57 A C 2.369 180.008 177.584 0.091 0.000 1.186 57 A CA 1.619 53.701 52.037 0.074 0.000 0.616 57 A CB -0.593 18.435 19.000 0.047 0.000 0.823 57 A HN 0.300 nan 8.150 nan 0.000 0.442 58 A N -2.137 120.761 122.820 0.130 0.000 2.015 58 A HA -0.050 4.270 4.320 0.000 0.000 0.219 58 A C 1.655 179.269 177.584 0.051 0.000 1.163 58 A CA 1.142 53.227 52.037 0.081 0.000 0.646 58 A CB -0.647 18.407 19.000 0.090 0.000 0.806 58 A HN 0.719 nan 8.150 nan 0.000 0.448 59 W N -0.782 120.511 121.300 -0.012 0.000 3.278 59 W HA 0.465 5.125 4.660 -0.000 0.000 0.308 59 W C 2.169 178.685 176.519 -0.006 0.000 1.253 59 W CA -0.183 57.156 57.345 -0.009 0.000 1.759 59 W CB -0.172 29.282 29.460 -0.009 0.000 1.093 59 W HN 0.369 nan 8.180 nan 0.000 0.648 60 A N 1.230 124.155 122.820 0.174 0.000 1.915 60 A HA -0.251 4.069 4.320 0.000 0.000 0.220 60 A C 1.837 179.468 177.584 0.077 0.000 1.198 60 A CA 1.677 53.776 52.037 0.104 0.000 0.647 60 A CB -0.502 18.535 19.000 0.063 0.000 0.825 60 A HN 0.347 nan 8.150 nan 0.000 0.456 61 R N -0.955 119.572 120.500 0.046 0.000 2.694 61 R HA 0.418 4.758 4.340 0.000 0.000 0.334 61 R C 0.548 176.859 176.300 0.018 0.000 1.143 61 R CA 0.359 56.474 56.100 0.026 0.000 1.073 61 R CB -0.150 30.152 30.300 0.002 0.000 1.366 61 R HN 0.799 nan 8.270 nan 0.000 0.577 62 G N 0.873 109.706 108.800 0.055 0.000 2.655 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.680 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.680 62 G C -0.167 174.678 174.900 -0.093 0.000 1.302 62 G CA -0.431 44.696 45.100 0.046 0.000 0.872 62 G HN 0.321 nan 8.290 nan 0.000 0.540 63 R N -0.126 120.290 120.500 -0.139 0.000 2.193 63 R HA 0.314 4.654 4.340 0.000 0.000 0.213 63 R C 2.461 178.557 176.300 -0.341 0.000 1.055 63 R CA 1.987 57.821 56.100 -0.443 0.000 0.995 63 R CB -0.291 29.847 30.300 -0.270 0.000 0.893 63 R HN 1.000 nan 8.270 nan 0.000 0.459 64 A N -0.217 122.501 122.820 -0.171 0.000 2.303 64 A HA 0.179 4.499 4.320 0.000 0.000 0.217 64 A C 0.001 177.521 177.584 -0.107 0.000 1.205 64 A CA -0.205 51.759 52.037 -0.121 0.000 0.875 64 A CB 0.380 19.356 19.000 -0.039 0.000 0.910 64 A HN 0.191 nan 8.150 nan 0.000 0.501 65 N N 1.182 119.815 118.700 -0.111 0.000 2.990 65 N HA 0.133 4.873 4.740 0.000 0.000 0.288 65 N C -0.976 174.477 175.510 -0.095 0.000 1.624 65 N CA 0.123 53.125 53.050 -0.080 0.000 0.961 65 N CB 0.899 39.359 38.487 -0.045 0.000 1.259 65 N HN 0.030 nan 8.380 nan 0.000 0.489 66 T N 2.783 117.264 114.554 -0.122 0.000 2.856 66 T HA 0.258 4.608 4.350 0.000 0.000 0.292 66 T C -1.920 172.736 174.700 -0.074 0.000 0.980 66 T CA -0.877 61.152 62.100 -0.119 0.000 1.091 66 T CB 1.096 69.870 68.868 -0.157 0.000 0.936 66 T HN 0.249 nan 8.240 nan 0.000 0.503 67 P HA 0.106 nan 4.420 nan 0.000 0.269 67 P C 0.737 178.011 177.300 -0.043 0.000 1.209 67 P CA -0.274 62.803 63.100 -0.039 0.000 0.776 67 P CB 0.710 32.393 31.700 -0.028 0.000 0.876 68 S N 1.333 117.012 115.700 -0.036 0.000 2.423 68 S HA -0.065 4.405 4.470 0.000 0.000 0.231 68 S C 0.715 175.290 174.600 -0.041 0.000 1.014 68 S CA 0.828 59.006 58.200 -0.036 0.000 0.965 68 S CB -0.322 62.861 63.200 -0.028 0.000 0.785 68 S HN 0.504 nan 8.310 nan 0.000 0.495 69 K N -0.399 119.976 120.400 -0.041 0.000 2.318 69 K HA 0.777 5.097 4.320 0.000 0.000 0.265 69 K C -1.549 175.022 176.600 -0.047 0.000 1.055 69 K CA -0.910 55.346 56.287 -0.051 0.000 0.896 69 K CB 1.945 34.419 32.500 -0.043 0.000 1.479 69 K HN 0.134 nan 8.250 nan 0.000 0.449 70 I N 0.861 121.398 120.570 -0.054 0.000 2.758 70 I HA 0.153 4.323 4.170 0.000 0.000 0.283 70 I C -1.676 174.417 176.117 -0.041 0.000 1.566 70 I CA -0.371 60.905 61.300 -0.039 0.000 1.084 70 I CB 1.377 39.356 38.000 -0.035 0.000 1.469 70 I HN 0.479 nan 8.210 nan 0.000 0.422 71 R N 5.271 125.758 120.500 -0.021 0.000 2.340 71 R HA 0.666 5.006 4.340 0.000 0.000 0.300 71 R C -1.081 175.219 176.300 -0.001 0.000 1.069 71 R CA -0.363 55.731 56.100 -0.010 0.000 0.984 71 R CB 1.798 32.097 30.300 -0.001 0.000 1.003 71 R HN 0.356 nan 8.270 nan 0.000 0.459 72 V N 3.689 123.609 119.914 0.010 0.000 2.760 72 V HA 0.359 4.479 4.120 0.000 0.000 0.309 72 V C -0.950 175.167 176.094 0.039 0.000 1.077 72 V CA -0.879 61.430 62.300 0.015 0.000 0.910 72 V CB 2.043 33.868 31.823 0.003 0.000 1.008 72 V HN 0.708 nan 8.190 nan 0.000 0.424 73 R N 4.518 125.038 120.500 0.032 0.000 2.294 73 R HA 0.832 5.172 4.340 0.000 0.000 0.319 73 R C -0.566 175.750 176.300 0.026 0.000 0.984 73 R CA 0.085 56.217 56.100 0.052 0.000 0.861 73 R CB 1.433 31.761 30.300 0.047 0.000 1.104 73 R HN 0.879 nan 8.270 nan 0.000 0.451 74 A N 2.830 125.680 122.820 0.049 0.000 2.423 74 A HA 0.867 5.187 4.320 0.000 0.000 0.304 74 A C -1.487 176.146 177.584 0.082 0.000 1.104 74 A CA -0.616 51.375 52.037 -0.078 0.000 0.757 74 A CB 1.985 20.681 19.000 -0.505 0.000 1.313 74 A HN 0.818 nan 8.150 nan 0.000 0.423 75 A N 0.608 123.456 122.820 0.048 0.000 2.435 75 A HA 0.835 5.155 4.320 0.000 0.000 0.304 75 A C -0.432 177.247 177.584 0.158 0.000 1.064 75 A CA -0.628 51.543 52.037 0.222 0.000 0.727 75 A CB 1.275 20.458 19.000 0.305 0.000 1.284 75 A HN 1.042 nan 8.150 nan 0.000 0.415 76 R N 1.081 121.755 120.500 0.291 0.000 2.534 76 R HA 0.796 5.136 4.340 0.000 0.000 0.301 76 R C -1.102 175.340 176.300 0.238 0.000 0.961 76 R CA -0.363 55.825 56.100 0.147 0.000 0.871 76 R CB 0.882 31.356 30.300 0.289 0.000 1.170 76 R HN 1.244 nan 8.270 nan 0.000 0.446 77 F N -0.067 119.921 119.950 0.063 0.000 3.708 77 F HA 0.438 4.965 4.527 0.000 0.000 0.323 77 F C -1.026 174.792 175.800 0.030 0.000 1.006 77 F CA -0.697 57.329 58.000 0.043 0.000 0.809 77 F CB 0.200 39.221 39.000 0.036 0.000 1.652 77 F HN 0.808 nan 8.300 nan 0.000 0.461 78 E N -0.212 120.270 120.200 0.470 0.000 8.758 78 E HA -0.177 4.173 4.350 0.000 0.000 0.496 78 E C -0.027 176.649 176.600 0.126 0.000 1.445 78 E CA 0.971 57.545 56.400 0.290 0.000 2.594 78 E CB -0.415 29.425 29.700 0.233 0.000 1.072 78 E HN 0.912 nan 8.360 nan 0.000 0.319 79 E N 0.774 121.028 120.200 0.090 0.000 2.511 79 E HA 0.015 4.365 4.350 0.000 0.000 0.196 79 E C 1.222 177.841 176.600 0.031 0.000 1.066 79 E CA 1.534 57.966 56.400 0.054 0.000 0.871 79 E CB 0.160 29.887 29.700 0.046 0.000 0.863 79 E HN 0.452 nan 8.360 nan 0.000 0.520 80 E N 0.351 120.563 120.200 0.019 0.000 2.641 80 E HA 0.220 4.570 4.350 0.000 0.000 0.224 80 E C -0.231 176.363 176.600 -0.011 0.000 0.951 80 E CA 0.256 56.658 56.400 0.003 0.000 1.102 80 E CB 0.486 30.184 29.700 -0.004 0.000 1.091 80 E HN 0.242 nan 8.360 nan 0.000 0.507 81 G N 2.251 111.041 108.800 -0.016 0.000 3.153 81 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 81 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 81 G C -0.592 174.251 174.900 -0.095 0.000 0.995 81 G CA 0.214 45.292 45.100 -0.037 0.000 0.783 81 G HN 0.305 nan 8.290 nan 0.000 0.551 82 E N 0.270 120.360 120.200 -0.183 0.000 2.403 82 E HA 0.764 5.114 4.350 0.000 0.000 0.280 82 E C -0.527 175.850 176.600 -0.373 0.000 1.101 82 E CA -0.802 55.447 56.400 -0.252 0.000 0.856 82 E CB 0.972 30.503 29.700 -0.281 0.000 1.303 82 E HN 2.111 nan 8.360 nan 0.000 0.441 83 A N 1.813 124.444 122.820 -0.315 0.000 2.393 83 A HA 0.727 5.047 4.320 0.000 0.000 0.306 83 A C -1.035 176.379 177.584 -0.282 0.000 1.050 83 A CA -0.747 51.087 52.037 -0.338 0.000 0.724 83 A CB 0.972 19.743 19.000 -0.382 0.000 1.248 83 A HN 0.542 nan 8.150 nan 0.000 0.424 84 I N 2.529 122.968 120.570 -0.218 0.000 2.441 84 I HA 0.575 4.745 4.170 0.000 0.000 0.295 84 I C -0.752 175.309 176.117 -0.093 0.000 0.994 84 I CA -0.791 60.445 61.300 -0.106 0.000 1.144 84 I CB 1.929 39.933 38.000 0.006 0.000 1.314 84 I HN 0.402 nan 8.210 nan 0.000 0.445 85 V N 5.018 124.881 119.914 -0.084 0.000 3.078 85 V HA 0.596 4.716 4.120 0.000 0.000 0.311 85 V C -0.632 175.443 176.094 -0.031 0.000 1.138 85 V CA -0.646 61.610 62.300 -0.074 0.000 1.007 85 V CB 2.308 34.059 31.823 -0.120 0.000 1.045 85 V HN 0.934 nan 8.190 nan 0.000 0.432 86 E N 1.344 121.535 120.200 -0.015 0.000 2.456 86 E HA 0.823 5.173 4.350 0.000 0.000 0.278 86 E C -0.397 176.205 176.600 0.004 0.000 1.034 86 E CA -0.833 55.566 56.400 -0.002 0.000 0.846 86 E CB 1.831 31.535 29.700 0.007 0.000 1.460 86 E HN 0.875 nan 8.360 nan 0.000 0.463 87 A N 0.399 123.224 122.820 0.008 0.000 2.275 87 A HA 0.348 4.668 4.320 0.000 0.000 0.276 87 A C -0.071 177.521 177.584 0.013 0.000 1.232 87 A CA 0.209 52.253 52.037 0.011 0.000 0.814 87 A CB -0.012 18.995 19.000 0.013 0.000 1.145 87 A HN 0.632 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.208 120.200 0.013 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.409 56.400 0.015 0.000 0.976 88 E CB 0.000 29.710 29.700 0.017 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440