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 2otj_1_X 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 0.000 176.714 176.600 0.190 0.000 1.382 7 E CA 0.000 56.533 56.400 0.221 0.000 0.976 7 E CB 0.000 29.788 29.700 0.147 0.000 0.812 8 R N 0.874 121.511 120.500 0.228 0.000 2.774 8 R HA 0.501 4.841 4.340 0.000 0.000 0.279 8 R C -2.025 174.383 176.300 0.180 0.000 1.022 8 R CA -0.832 55.369 56.100 0.168 0.000 0.855 8 R CB 0.825 31.197 30.300 0.119 0.000 1.279 8 R HN 0.183 nan 8.270 nan 0.000 0.485 9 V N 1.818 121.802 119.914 0.116 0.000 2.435 9 V HA 0.564 4.684 4.120 0.000 0.000 0.290 9 V C -0.537 175.609 176.094 0.087 0.000 1.030 9 V CA -0.506 61.849 62.300 0.093 0.000 0.881 9 V CB 1.596 33.451 31.823 0.053 0.000 0.983 9 V HN 0.509 nan 8.190 nan 0.000 0.445 10 V N 3.433 123.400 119.914 0.089 0.000 2.823 10 V HA 0.479 4.599 4.120 0.000 0.000 0.312 10 V C -0.001 176.084 176.094 -0.015 0.000 1.072 10 V CA -0.572 61.763 62.300 0.058 0.000 0.937 10 V CB 2.642 34.552 31.823 0.146 0.000 1.013 10 V HN 0.855 nan 8.190 nan 0.000 0.430 11 T N 5.744 120.268 114.554 -0.050 0.000 2.781 11 T HA 0.487 4.837 4.350 0.000 0.000 0.305 11 T C -0.164 174.426 174.700 -0.183 0.000 1.001 11 T CA -0.185 61.865 62.100 -0.085 0.000 0.950 11 T CB 0.026 68.865 68.868 -0.049 0.000 0.955 11 T HN 0.310 nan 8.240 nan 0.000 0.471 12 I N 6.834 127.253 120.570 -0.252 0.000 2.312 12 I HA 0.280 4.450 4.170 0.000 0.000 0.291 12 I C -2.098 173.894 176.117 -0.208 0.000 1.031 12 I CA -3.323 57.733 61.300 -0.407 0.000 1.293 12 I CB 0.564 38.329 38.000 -0.391 0.000 1.403 12 I HN 0.277 nan 8.210 nan 0.000 0.484 13 P HA 0.291 nan 4.420 nan 0.000 0.293 13 P C -0.248 177.022 177.300 -0.050 0.000 1.300 13 P CA -0.352 62.709 63.100 -0.065 0.000 0.792 13 P CB 1.406 33.095 31.700 -0.018 0.000 0.925 14 L N 4.129 125.322 121.223 -0.049 0.000 3.034 14 L HA 0.301 4.641 4.340 0.000 0.000 0.245 14 L C 2.081 178.929 176.870 -0.035 0.000 1.295 14 L CA -0.279 54.535 54.840 -0.043 0.000 1.068 14 L CB -0.390 41.634 42.059 -0.058 0.000 1.426 14 L HN 0.326 nan 8.230 nan 0.000 0.531 15 R N -1.977 118.510 120.500 -0.023 0.000 2.236 15 R HA -0.017 4.323 4.340 0.000 0.000 0.208 15 R C 0.586 176.876 176.300 -0.017 0.000 1.036 15 R CA 0.682 56.770 56.100 -0.019 0.000 1.001 15 R CB -0.139 30.154 30.300 -0.011 0.000 0.896 15 R HN 0.133 nan 8.270 nan 0.000 0.464 16 D N 1.316 121.710 120.400 -0.010 0.000 2.363 16 D HA 0.061 4.701 4.640 0.000 0.000 0.220 16 D C 1.437 177.724 176.300 -0.021 0.000 0.994 16 D CA 0.874 54.870 54.000 -0.008 0.000 0.890 16 D CB 0.469 41.274 40.800 0.008 0.000 0.906 16 D HN 0.441 nan 8.370 nan 0.000 0.530 17 A N 0.324 123.123 122.820 -0.035 0.000 2.119 17 A HA -0.050 4.270 4.320 0.000 0.000 0.216 17 A C 2.007 179.556 177.584 -0.059 0.000 1.152 17 A CA 0.314 52.318 52.037 -0.055 0.000 0.708 17 A CB -0.156 18.799 19.000 -0.075 0.000 0.805 17 A HN 0.070 nan 8.150 nan 0.000 0.460 18 R N -0.390 120.082 120.500 -0.045 0.000 2.285 18 R HA 0.007 4.347 4.340 0.000 0.000 0.213 18 R C 2.017 178.296 176.300 -0.035 0.000 1.068 18 R CA 0.816 56.892 56.100 -0.041 0.000 1.004 18 R CB -0.240 30.042 30.300 -0.030 0.000 0.873 18 R HN 0.490 nan 8.270 nan 0.000 0.467 19 A N 0.907 123.709 122.820 -0.031 0.000 2.072 19 A HA -0.062 4.258 4.320 0.000 0.000 0.216 19 A C 0.824 178.388 177.584 -0.033 0.000 1.156 19 A CA 0.242 52.264 52.037 -0.025 0.000 0.701 19 A CB 0.070 19.060 19.000 -0.018 0.000 0.816 19 A HN 0.157 nan 8.150 nan 0.000 0.458 20 E N 1.252 121.422 120.200 -0.050 0.000 2.301 20 E HA 0.348 4.698 4.350 0.000 0.000 0.275 20 E C -2.521 174.026 176.600 -0.088 0.000 1.030 20 E CA -2.723 53.636 56.400 -0.069 0.000 0.852 20 E CB 0.638 30.286 29.700 -0.087 0.000 1.060 20 E HN 0.114 nan 8.360 nan 0.000 0.401 21 P HA -0.105 nan 4.420 nan 0.000 0.261 21 P C -0.104 177.100 177.300 -0.161 0.000 1.173 21 P CA 0.129 63.172 63.100 -0.096 0.000 0.760 21 P CB 0.580 32.231 31.700 -0.083 0.000 0.783 22 N N 2.576 121.243 118.700 -0.055 0.000 2.069 22 N HA -0.226 4.514 4.740 0.000 0.000 0.196 22 N C 1.647 177.115 175.510 -0.070 0.000 1.024 22 N CA 1.674 54.695 53.050 -0.048 0.000 0.869 22 N CB -1.072 37.420 38.487 0.009 0.000 1.035 22 N HN 0.685 nan 8.380 nan 0.000 0.434 23 H N -0.092 118.952 119.070 -0.042 0.000 2.567 23 H HA 0.103 4.659 4.556 0.000 0.000 0.276 23 H C 0.224 175.515 175.328 -0.062 0.000 1.016 23 H CA 0.758 56.781 56.048 -0.042 0.000 1.186 23 H CB -0.044 29.707 29.762 -0.017 0.000 1.351 23 H HN 0.246 nan 8.280 nan 0.000 0.605 24 K N 0.292 120.426 120.400 -0.442 0.000 2.483 24 K HA 0.227 4.547 4.320 0.000 0.000 0.206 24 K C 1.712 178.137 176.600 -0.293 0.000 1.086 24 K CA -0.365 55.706 56.287 -0.360 0.000 1.052 24 K CB 0.906 33.159 32.500 -0.412 0.000 0.904 24 K HN 0.027 nan 8.250 nan 0.000 0.557 25 R N 1.196 121.538 120.500 -0.263 0.000 2.134 25 R HA -0.222 4.118 4.340 0.000 0.000 0.248 25 R C 2.266 178.381 176.300 -0.308 0.000 1.143 25 R CA 1.995 57.955 56.100 -0.234 0.000 0.957 25 R CB -0.549 29.638 30.300 -0.188 0.000 0.867 25 R HN 0.225 nan 8.270 nan 0.000 0.441 26 A N 1.544 124.067 122.820 -0.496 0.000 1.927 26 A HA -0.266 4.054 4.320 0.000 0.000 0.220 26 A C 1.551 178.812 177.584 -0.537 0.000 1.185 26 A CA 2.276 53.842 52.037 -0.784 0.000 0.639 26 A CB -0.576 17.390 19.000 -1.724 0.000 0.820 26 A HN 0.296 nan 8.150 nan 0.000 0.451 27 D N -0.788 119.393 120.400 -0.364 0.000 2.097 27 D HA -0.112 4.528 4.640 0.000 0.000 0.195 27 D C 1.953 178.214 176.300 -0.065 0.000 0.989 27 D CA 1.630 55.579 54.000 -0.084 0.000 0.827 27 D CB -0.197 40.590 40.800 -0.022 0.000 0.966 27 D HN 0.353 nan 8.370 nan 0.000 0.456 28 K N 0.833 121.171 120.400 -0.103 0.000 2.147 28 K HA 0.027 4.347 4.320 0.000 0.000 0.205 28 K C 1.762 178.327 176.600 -0.059 0.000 1.049 28 K CA 1.151 57.397 56.287 -0.068 0.000 0.936 28 K CB -0.536 31.917 32.500 -0.079 0.000 0.722 28 K HN 0.077 nan 8.250 nan 0.000 0.446 29 A N 0.335 123.097 122.820 -0.097 0.000 1.865 29 A HA -0.205 4.115 4.320 0.000 0.000 0.217 29 A C 2.178 179.741 177.584 -0.035 0.000 1.191 29 A CA 2.131 54.120 52.037 -0.080 0.000 0.623 29 A CB -0.633 18.289 19.000 -0.130 0.000 0.826 29 A HN 0.372 nan 8.150 nan 0.000 0.444 30 M N -0.214 119.378 119.600 -0.014 0.000 2.202 30 M HA -0.072 4.408 4.480 0.000 0.000 0.262 30 M C 1.761 178.083 176.300 0.036 0.000 1.063 30 M CA 1.312 56.638 55.300 0.043 0.000 1.097 30 M CB -0.615 32.057 32.600 0.120 0.000 1.382 30 M HN 0.483 nan 8.290 nan 0.000 0.413 31 I N -1.510 119.074 120.570 0.023 0.000 2.235 31 I HA -0.280 3.890 4.170 0.000 0.000 0.241 31 I C 2.029 178.166 176.117 0.033 0.000 1.085 31 I CA 0.889 62.205 61.300 0.027 0.000 1.378 31 I CB -0.518 37.492 38.000 0.018 0.000 1.076 31 I HN 0.200 nan 8.210 nan 0.000 0.415 32 L N 0.731 121.969 121.223 0.025 0.000 2.089 32 L HA -0.276 4.064 4.340 0.000 0.000 0.213 32 L C 2.556 179.472 176.870 0.077 0.000 1.079 32 L CA 1.635 56.503 54.840 0.046 0.000 0.758 32 L CB -0.528 41.544 42.059 0.022 0.000 0.891 32 L HN 0.272 nan 8.230 nan 0.000 0.433 33 I N -0.664 119.932 120.570 0.044 0.000 2.142 33 I HA -0.321 3.849 4.170 0.000 0.000 0.240 33 I C 2.860 179.029 176.117 0.087 0.000 1.078 33 I CA 1.299 62.625 61.300 0.044 0.000 1.343 33 I CB -0.366 37.639 38.000 0.008 0.000 1.046 33 I HN 0.258 nan 8.210 nan 0.000 0.405 34 R N 1.252 121.787 120.500 0.059 0.000 2.091 34 R HA -0.203 4.137 4.340 0.000 0.000 0.238 34 R C 2.064 178.410 176.300 0.077 0.000 1.136 34 R CA 1.744 57.874 56.100 0.050 0.000 0.959 34 R CB -0.135 30.183 30.300 0.031 0.000 0.856 34 R HN 0.428 nan 8.270 nan 0.000 0.437 35 E N -0.863 119.391 120.200 0.090 0.000 2.150 35 E HA -0.222 4.128 4.350 0.000 0.000 0.193 35 E C 1.930 178.617 176.600 0.145 0.000 0.985 35 E CA 0.865 57.320 56.400 0.092 0.000 0.814 35 E CB -0.231 29.514 29.700 0.075 0.000 0.752 35 E HN 0.496 nan 8.360 nan 0.000 0.466 36 H N 1.288 120.424 119.070 0.109 0.000 2.307 36 H HA -0.031 4.525 4.556 0.000 0.000 0.303 36 H C 2.217 177.717 175.328 0.287 0.000 1.073 36 H CA 1.174 57.346 56.048 0.206 0.000 1.338 36 H CB -0.039 29.804 29.762 0.134 0.000 1.389 36 H HN 0.101 nan 8.280 nan 0.000 0.503 37 L N 0.460 121.905 121.223 0.369 0.000 2.079 37 L HA -0.166 4.174 4.340 0.000 0.000 0.210 37 L C 3.120 180.153 176.870 0.271 0.000 1.081 37 L CA 1.065 56.097 54.840 0.320 0.000 0.752 37 L CB -0.577 41.499 42.059 0.028 0.000 0.896 37 L HN 0.270 nan 8.230 nan 0.000 0.433 38 A N 0.173 123.081 122.820 0.146 0.000 1.877 38 A HA -0.258 4.062 4.320 0.000 0.000 0.216 38 A C 2.439 180.073 177.584 0.084 0.000 1.186 38 A CA 2.098 54.190 52.037 0.093 0.000 0.620 38 A CB -0.441 18.588 19.000 0.048 0.000 0.822 38 A HN 0.371 nan 8.150 nan 0.000 0.443 39 K N -1.250 119.175 120.400 0.041 0.000 2.001 39 K HA -0.175 4.145 4.320 0.000 0.000 0.208 39 K C 1.918 178.431 176.600 -0.145 0.000 1.048 39 K CA 1.409 57.641 56.287 -0.092 0.000 0.932 39 K CB -0.402 31.975 32.500 -0.205 0.000 0.715 39 K HN 0.645 nan 8.250 nan 0.000 0.437 40 H N -1.296 117.743 119.070 -0.052 0.000 2.491 40 H HA -0.074 4.482 4.556 0.000 0.000 0.290 40 H C 0.972 176.211 175.328 -0.149 0.000 1.050 40 H CA 1.047 57.032 56.048 -0.105 0.000 1.309 40 H CB 0.178 29.850 29.762 -0.150 0.000 1.392 40 H HN 0.222 nan 8.280 nan 0.000 0.554 41 F N 0.178 120.162 119.950 0.055 0.000 2.653 41 F HA 0.151 4.678 4.527 0.000 0.000 0.304 41 F C 0.816 176.616 175.800 -0.001 0.000 1.092 41 F CA -0.138 57.882 58.000 0.034 0.000 1.279 41 F CB 0.474 39.496 39.000 0.037 0.000 1.044 41 F HN -0.245 nan 8.300 nan 0.000 0.564 42 S N 0.693 116.451 115.700 0.096 0.000 3.608 42 S HA -0.100 4.370 4.470 0.000 0.000 0.382 42 S C -0.217 174.415 174.600 0.052 0.000 0.945 42 S CA 0.307 58.530 58.200 0.037 0.000 1.256 42 S CB -1.740 61.463 63.200 0.006 0.000 0.913 42 S HN 0.101 nan 8.310 nan 0.000 0.518 43 V N -0.189 119.761 119.914 0.059 0.000 3.182 43 V HA 0.524 4.644 4.120 0.000 0.000 0.308 43 V C -0.277 175.826 176.094 0.014 0.000 1.240 43 V CA -1.233 61.085 62.300 0.030 0.000 1.063 43 V CB 2.036 33.875 31.823 0.025 0.000 1.076 43 V HN 0.279 nan 8.190 nan 0.000 0.446 44 D N 0.306 120.704 120.400 -0.003 0.000 2.264 44 D HA 0.342 4.982 4.640 0.000 0.000 0.249 44 D C 1.014 177.309 176.300 -0.008 0.000 1.070 44 D CA -0.218 53.779 54.000 -0.006 0.000 0.912 44 D CB 1.422 42.216 40.800 -0.010 0.000 1.193 44 D HN 0.610 nan 8.370 nan 0.000 0.427 45 E N 0.728 120.927 120.200 -0.001 0.000 2.160 45 E HA -0.202 4.148 4.350 0.000 0.000 0.195 45 E C 0.599 177.193 176.600 -0.009 0.000 0.991 45 E CA 1.181 57.581 56.400 0.000 0.000 0.810 45 E CB 0.032 29.736 29.700 0.008 0.000 0.742 45 E HN 0.496 nan 8.360 nan 0.000 0.466 46 D N 0.762 121.155 120.400 -0.011 0.000 2.219 46 D HA -0.105 4.535 4.640 0.000 0.000 0.205 46 D C 1.544 177.828 176.300 -0.027 0.000 0.970 46 D CA 1.164 55.155 54.000 -0.015 0.000 0.851 46 D CB 0.009 40.802 40.800 -0.012 0.000 0.943 46 D HN 0.196 nan 8.370 nan 0.000 0.488 47 A N 0.277 123.075 122.820 -0.036 0.000 2.275 47 A HA 0.197 4.517 4.320 0.000 0.000 0.212 47 A C 0.648 178.181 177.584 -0.085 0.000 1.201 47 A CA -0.132 51.869 52.037 -0.060 0.000 0.843 47 A CB 0.292 19.254 19.000 -0.064 0.000 0.873 47 A HN 0.067 nan 8.150 nan 0.000 0.492 48 V N 1.483 121.356 119.914 -0.068 0.000 2.406 48 V HA 0.263 4.383 4.120 0.000 0.000 0.272 48 V C 0.452 176.504 176.094 -0.071 0.000 1.043 48 V CA -0.480 61.768 62.300 -0.087 0.000 0.915 48 V CB 0.936 32.720 31.823 -0.065 0.000 0.988 48 V HN 0.494 nan 8.190 nan 0.000 0.466 49 R N 5.878 126.327 120.500 -0.086 0.000 2.265 49 R HA 0.514 4.854 4.340 0.000 0.000 0.328 49 R C -1.268 175.003 176.300 -0.049 0.000 0.969 49 R CA -0.643 55.424 56.100 -0.056 0.000 0.832 49 R CB 0.786 31.055 30.300 -0.051 0.000 1.139 49 R HN 0.693 nan 8.270 nan 0.000 0.457 50 L N 4.332 125.537 121.223 -0.029 0.000 2.255 50 L HA 0.229 4.569 4.340 0.000 0.000 0.289 50 L C 0.105 176.969 176.870 -0.009 0.000 1.046 50 L CA -0.734 54.095 54.840 -0.020 0.000 0.816 50 L CB 1.212 43.269 42.059 -0.003 0.000 1.197 50 L HN 0.639 nan 8.230 nan 0.000 0.427 51 D N 5.197 125.591 120.400 -0.009 0.000 2.455 51 D HA 0.050 4.690 4.640 0.000 0.000 0.241 51 D C -1.512 174.789 176.300 0.002 0.000 1.138 51 D CA -1.040 52.959 54.000 -0.002 0.000 0.877 51 D CB 1.267 42.068 40.800 0.001 0.000 1.187 51 D HN 0.239 nan 8.370 nan 0.000 0.451 52 P HA -0.256 nan 4.420 nan 0.000 0.218 52 P C 1.134 178.438 177.300 0.006 0.000 1.147 52 P CA 1.607 64.704 63.100 -0.005 0.000 0.827 52 P CB -0.031 31.659 31.700 -0.017 0.000 0.778 53 S N -1.136 114.569 115.700 0.009 0.000 2.370 53 S HA -0.196 4.274 4.470 0.000 0.000 0.226 53 S C 1.898 176.515 174.600 0.028 0.000 1.033 53 S CA 1.323 59.532 58.200 0.015 0.000 1.011 53 S CB -1.631 61.576 63.200 0.011 0.000 0.852 53 S HN 0.126 nan 8.310 nan 0.000 0.457 54 I N 2.524 123.110 120.570 0.027 0.000 2.226 54 I HA -0.173 3.997 4.170 0.000 0.000 0.245 54 I C 2.833 178.998 176.117 0.079 0.000 1.100 54 I CA 1.549 62.872 61.300 0.038 0.000 1.374 54 I CB -0.683 37.331 38.000 0.024 0.000 1.057 54 I HN 0.344 nan 8.210 nan 0.000 0.413 55 N N 1.339 120.092 118.700 0.087 0.000 2.069 55 N HA -0.237 4.503 4.740 0.000 0.000 0.191 55 N C 1.736 177.375 175.510 0.216 0.000 1.031 55 N CA 1.828 54.972 53.050 0.157 0.000 0.852 55 N CB -0.090 38.428 38.487 0.052 0.000 1.018 55 N HN 0.335 nan 8.380 nan 0.000 0.423 56 E N -0.459 119.802 120.200 0.102 0.000 2.150 56 E HA -0.079 4.271 4.350 0.000 0.000 0.193 56 E C 1.933 178.611 176.600 0.131 0.000 0.985 56 E CA 0.885 57.346 56.400 0.101 0.000 0.814 56 E CB -0.179 29.544 29.700 0.039 0.000 0.752 56 E HN 0.508 nan 8.360 nan 0.000 0.466 57 A N 1.643 124.523 122.820 0.100 0.000 1.858 57 A HA -0.139 4.181 4.320 0.000 0.000 0.216 57 A C 2.420 180.052 177.584 0.081 0.000 1.190 57 A CA 1.773 53.852 52.037 0.071 0.000 0.617 57 A CB -0.722 18.304 19.000 0.043 0.000 0.827 57 A HN 0.299 nan 8.150 nan 0.000 0.443 58 A N -1.946 120.937 122.820 0.104 0.000 1.930 58 A HA -0.104 4.216 4.320 0.000 0.000 0.217 58 A C 1.784 179.369 177.584 0.001 0.000 1.175 58 A CA 1.285 53.340 52.037 0.031 0.000 0.627 58 A CB -0.750 18.252 19.000 0.004 0.000 0.815 58 A HN 0.735 nan 8.150 nan 0.000 0.443 59 W N -0.511 120.783 121.300 -0.009 0.000 3.256 59 W HA 0.397 5.057 4.660 0.000 0.000 0.269 59 W C 2.279 178.795 176.519 -0.004 0.000 1.310 59 W CA 0.058 57.399 57.345 -0.006 0.000 1.673 59 W CB -0.126 29.331 29.460 -0.004 0.000 1.115 59 W HN 0.402 nan 8.180 nan 0.000 0.686 60 A N 1.302 124.231 122.820 0.181 0.000 1.909 60 A HA -0.256 4.064 4.320 0.000 0.000 0.221 60 A C 1.794 179.429 177.584 0.084 0.000 1.223 60 A CA 1.645 53.747 52.037 0.109 0.000 0.658 60 A CB -0.599 18.439 19.000 0.065 0.000 0.831 60 A HN 0.351 nan 8.150 nan 0.000 0.462 61 R N -0.687 119.846 120.500 0.056 0.000 2.978 61 R HA 0.411 4.751 4.340 0.000 0.000 0.298 61 R C 0.694 177.018 176.300 0.039 0.000 1.296 61 R CA 0.324 56.446 56.100 0.037 0.000 1.181 61 R CB -0.409 29.897 30.300 0.010 0.000 1.348 61 R HN 0.817 nan 8.270 nan 0.000 0.585 62 G N 1.054 109.908 108.800 0.090 0.000 2.698 62 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 62 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 62 G C -0.007 174.906 174.900 0.021 0.000 1.345 62 G CA -0.245 44.919 45.100 0.106 0.000 0.871 62 G HN 0.387 nan 8.290 nan 0.000 0.540 63 R N -0.152 120.342 120.500 -0.010 0.000 2.200 63 R HA 0.339 4.679 4.340 0.000 0.000 0.208 63 R C 2.564 178.709 176.300 -0.259 0.000 1.033 63 R CA 1.839 57.772 56.100 -0.277 0.000 1.000 63 R CB -0.309 29.928 30.300 -0.105 0.000 0.906 63 R HN 0.953 nan 8.270 nan 0.000 0.462 64 A N -0.061 122.687 122.820 -0.119 0.000 2.252 64 A HA 0.166 4.486 4.320 0.000 0.000 0.213 64 A C -0.078 177.451 177.584 -0.091 0.000 1.188 64 A CA -0.136 51.843 52.037 -0.095 0.000 0.863 64 A CB 0.357 19.343 19.000 -0.023 0.000 0.893 64 A HN 0.185 nan 8.150 nan 0.000 0.495 65 N N 1.476 120.122 118.700 -0.089 0.000 2.898 65 N HA 0.195 4.935 4.740 0.000 0.000 0.245 65 N C -1.118 174.342 175.510 -0.083 0.000 1.185 65 N CA 0.121 53.130 53.050 -0.067 0.000 0.879 65 N CB 1.121 39.588 38.487 -0.034 0.000 1.157 65 N HN 0.046 nan 8.380 nan 0.000 0.503 66 T N 2.226 116.716 114.554 -0.106 0.000 2.875 66 T HA 0.371 4.721 4.350 0.000 0.000 0.284 66 T C -2.036 172.622 174.700 -0.070 0.000 0.995 66 T CA -1.072 60.963 62.100 -0.108 0.000 1.060 66 T CB 1.523 70.301 68.868 -0.151 0.000 0.967 66 T HN 0.257 nan 8.240 nan 0.000 0.476 67 P HA 0.121 nan 4.420 nan 0.000 0.271 67 P C 0.782 178.055 177.300 -0.044 0.000 1.216 67 P CA -0.268 62.809 63.100 -0.040 0.000 0.771 67 P CB 0.772 32.454 31.700 -0.030 0.000 0.864 68 S N 1.854 117.532 115.700 -0.037 0.000 2.500 68 S HA -0.075 4.395 4.470 0.000 0.000 0.239 68 S C 0.662 175.238 174.600 -0.040 0.000 0.989 68 S CA 0.768 58.946 58.200 -0.037 0.000 0.951 68 S CB -0.379 62.804 63.200 -0.028 0.000 0.759 68 S HN 0.514 nan 8.310 nan 0.000 0.523 69 K N -0.469 119.906 120.400 -0.042 0.000 2.367 69 K HA 0.746 5.066 4.320 0.000 0.000 0.272 69 K C -1.588 174.981 176.600 -0.051 0.000 1.046 69 K CA -0.888 55.368 56.287 -0.052 0.000 0.895 69 K CB 1.984 34.458 32.500 -0.043 0.000 1.512 69 K HN 0.146 nan 8.250 nan 0.000 0.433 70 I N 0.918 121.452 120.570 -0.061 0.000 2.750 70 I HA 0.176 4.346 4.170 0.000 0.000 0.284 70 I C -1.721 174.363 176.117 -0.055 0.000 1.498 70 I CA -0.416 60.855 61.300 -0.050 0.000 1.078 70 I CB 1.376 39.348 38.000 -0.047 0.000 1.423 70 I HN 0.503 nan 8.210 nan 0.000 0.423 71 R N 5.458 125.938 120.500 -0.034 0.000 2.298 71 R HA 0.645 4.985 4.340 0.000 0.000 0.310 71 R C -1.004 175.287 176.300 -0.016 0.000 1.068 71 R CA -0.337 55.748 56.100 -0.024 0.000 0.957 71 R CB 1.758 32.051 30.300 -0.011 0.000 1.003 71 R HN 0.360 nan 8.270 nan 0.000 0.454 72 V N 3.623 123.531 119.914 -0.010 0.000 2.760 72 V HA 0.379 4.499 4.120 0.000 0.000 0.309 72 V C -0.961 175.149 176.094 0.026 0.000 1.077 72 V CA -0.923 61.376 62.300 -0.002 0.000 0.910 72 V CB 2.082 33.892 31.823 -0.021 0.000 1.008 72 V HN 0.720 nan 8.190 nan 0.000 0.424 73 R N 4.566 125.079 120.500 0.022 0.000 2.255 73 R HA 0.830 5.170 4.340 0.000 0.000 0.326 73 R C -0.693 175.616 176.300 0.014 0.000 0.986 73 R CA -0.018 56.108 56.100 0.044 0.000 0.847 73 R CB 1.416 31.740 30.300 0.039 0.000 1.111 73 R HN 0.869 nan 8.270 nan 0.000 0.452 74 A N 3.084 125.919 122.820 0.026 0.000 2.414 74 A HA 0.785 5.105 4.320 0.000 0.000 0.306 74 A C -1.340 176.253 177.584 0.015 0.000 1.054 74 A CA -0.661 51.300 52.037 -0.126 0.000 0.724 74 A CB 1.870 20.520 19.000 -0.583 0.000 1.267 74 A HN 0.823 nan 8.150 nan 0.000 0.418 75 A N 1.541 124.380 122.820 0.030 0.000 2.337 75 A HA 0.824 5.144 4.320 0.000 0.000 0.329 75 A C -0.074 177.620 177.584 0.183 0.000 1.146 75 A CA -0.668 51.495 52.037 0.210 0.000 0.800 75 A CB 0.920 20.107 19.000 0.311 0.000 1.220 75 A HN 0.967 nan 8.150 nan 0.000 0.472 76 R N 1.466 122.148 120.500 0.303 0.000 2.437 76 R HA 0.742 5.082 4.340 0.000 0.000 0.310 76 R C -1.124 175.357 176.300 0.302 0.000 0.955 76 R CA -0.336 55.874 56.100 0.183 0.000 0.851 76 R CB 0.671 31.142 30.300 0.285 0.000 1.161 76 R HN 0.985 nan 8.270 nan 0.000 0.446 77 F N 0.002 119.983 119.950 0.051 0.000 3.485 77 F HA 0.496 5.023 4.527 0.000 0.000 0.328 77 F C -1.032 174.783 175.800 0.026 0.000 1.111 77 F CA -0.963 57.059 58.000 0.037 0.000 0.847 77 F CB 0.461 39.479 39.000 0.029 0.000 1.558 77 F HN 0.737 nan 8.300 nan 0.000 0.491 78 E N -0.169 120.254 120.200 0.372 0.000 9.073 78 E HA -0.176 4.174 4.350 0.000 0.000 0.486 78 E C 0.235 176.891 176.600 0.095 0.000 1.369 78 E CA 0.851 57.380 56.400 0.214 0.000 2.399 78 E CB -0.119 29.661 29.700 0.134 0.000 1.019 78 E HN 0.876 nan 8.360 nan 0.000 0.265 79 E N 1.077 121.320 120.200 0.071 0.000 2.268 79 E HA -0.161 4.189 4.350 0.000 0.000 0.195 79 E C 1.570 178.184 176.600 0.023 0.000 0.995 79 E CA 1.962 58.388 56.400 0.043 0.000 0.836 79 E CB -0.042 29.681 29.700 0.038 0.000 0.763 79 E HN 0.483 nan 8.360 nan 0.000 0.491 80 E N 0.787 120.993 120.200 0.009 0.000 2.340 80 E HA 0.124 4.474 4.350 0.000 0.000 0.198 80 E C 0.030 176.620 176.600 -0.015 0.000 0.961 80 E CA 0.590 56.987 56.400 -0.005 0.000 0.905 80 E CB 0.334 30.026 29.700 -0.013 0.000 0.884 80 E HN 0.238 nan 8.360 nan 0.000 0.491 81 G N 2.251 111.033 108.800 -0.031 0.000 3.391 81 G HA2 -0.127 3.833 3.960 0.000 0.000 0.683 81 G HA3 -0.127 3.833 3.960 0.000 0.000 0.683 81 G C -0.690 174.153 174.900 -0.095 0.000 1.071 81 G CA 0.152 45.224 45.100 -0.046 0.000 0.904 81 G HN 0.330 nan 8.290 nan 0.000 0.452 82 E N 0.383 120.467 120.200 -0.194 0.000 2.454 82 E HA 0.910 5.260 4.350 0.000 0.000 0.279 82 E C -0.234 176.152 176.600 -0.356 0.000 1.029 82 E CA -0.643 55.612 56.400 -0.240 0.000 0.831 82 E CB 1.194 30.745 29.700 -0.248 0.000 1.405 82 E HN 1.934 nan 8.360 nan 0.000 0.463 83 A N 0.919 123.553 122.820 -0.310 0.000 2.398 83 A HA 0.690 5.010 4.320 0.000 0.000 0.301 83 A C -1.085 176.338 177.584 -0.267 0.000 1.041 83 A CA -0.754 51.083 52.037 -0.334 0.000 0.711 83 A CB 0.697 19.477 19.000 -0.367 0.000 1.240 83 A HN 0.557 nan 8.150 nan 0.000 0.420 84 I N 2.746 123.198 120.570 -0.198 0.000 2.377 84 I HA 0.521 4.691 4.170 0.000 0.000 0.293 84 I C -0.677 175.392 176.117 -0.080 0.000 0.987 84 I CA -0.776 60.475 61.300 -0.081 0.000 1.185 84 I CB 1.737 39.767 38.000 0.048 0.000 1.341 84 I HN 0.364 nan 8.210 nan 0.000 0.455 85 V N 5.490 125.354 119.914 -0.082 0.000 2.962 85 V HA 0.586 4.706 4.120 0.000 0.000 0.313 85 V C -0.466 175.608 176.094 -0.035 0.000 1.099 85 V CA -0.616 61.635 62.300 -0.081 0.000 0.971 85 V CB 2.110 33.856 31.823 -0.128 0.000 1.028 85 V HN 0.925 nan 8.190 nan 0.000 0.430 86 E N 2.091 122.279 120.200 -0.020 0.000 2.454 86 E HA 0.842 5.192 4.350 0.000 0.000 0.279 86 E C -0.553 176.046 176.600 -0.001 0.000 1.029 86 E CA -0.935 55.462 56.400 -0.005 0.000 0.831 86 E CB 1.970 31.673 29.700 0.004 0.000 1.405 86 E HN 0.831 nan 8.360 nan 0.000 0.463 87 A N 0.517 123.340 122.820 0.004 0.000 2.292 87 A HA 0.447 4.767 4.320 0.000 0.000 0.265 87 A C -0.165 177.424 177.584 0.008 0.000 1.133 87 A CA -0.066 51.974 52.037 0.005 0.000 0.807 87 A CB 0.207 19.212 19.000 0.009 0.000 1.102 87 A HN 0.646 nan 8.150 nan 0.000 0.502 88 E N 0.000 120.204 120.200 0.007 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 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440