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 1vqm_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 0.000 176.720 176.600 0.200 0.000 1.382 7 E CA 0.000 56.526 56.400 0.210 0.000 0.976 7 E CB 0.000 29.780 29.700 0.133 0.000 0.812 8 R N 2.537 123.178 120.500 0.235 0.000 2.709 8 R HA 0.449 4.789 4.340 0.000 0.000 0.270 8 R C -2.025 174.387 176.300 0.186 0.000 1.038 8 R CA -0.659 55.556 56.100 0.192 0.000 0.872 8 R CB 1.506 31.916 30.300 0.184 0.000 1.259 8 R HN 0.249 nan 8.270 nan 0.000 0.473 9 V N 3.154 123.140 119.914 0.119 0.000 2.370 9 V HA 0.481 4.601 4.120 0.000 0.000 0.279 9 V C -0.313 175.832 176.094 0.085 0.000 1.029 9 V CA -0.444 61.910 62.300 0.090 0.000 0.870 9 V CB 1.411 33.264 31.823 0.051 0.000 0.984 9 V HN 0.478 nan 8.190 nan 0.000 0.451 10 V N 3.619 123.587 119.914 0.091 0.000 2.864 10 V HA 0.537 4.657 4.120 0.000 0.000 0.314 10 V C 0.089 176.176 176.094 -0.011 0.000 1.073 10 V CA -0.562 61.775 62.300 0.062 0.000 0.956 10 V CB 2.654 34.567 31.823 0.150 0.000 1.023 10 V HN 0.830 nan 8.190 nan 0.000 0.435 11 T N 5.164 119.687 114.554 -0.052 0.000 2.770 11 T HA 0.517 4.867 4.350 0.000 0.000 0.297 11 T C -0.388 174.191 174.700 -0.201 0.000 0.997 11 T CA -0.215 61.830 62.100 -0.092 0.000 0.949 11 T CB 0.280 69.116 68.868 -0.054 0.000 0.941 11 T HN 0.287 nan 8.240 nan 0.000 0.457 12 I N 6.688 127.097 120.570 -0.267 0.000 2.325 12 I HA 0.320 4.490 4.170 0.000 0.000 0.291 12 I C -2.103 173.889 176.117 -0.207 0.000 1.019 12 I CA -3.761 57.283 61.300 -0.425 0.000 1.302 12 I CB 0.618 38.374 38.000 -0.407 0.000 1.401 12 I HN 0.302 nan 8.210 nan 0.000 0.485 13 P HA 0.307 nan 4.420 nan 0.000 0.287 13 P C -0.151 177.126 177.300 -0.039 0.000 1.281 13 P CA -0.337 62.730 63.100 -0.056 0.000 0.781 13 P CB 1.569 33.263 31.700 -0.010 0.000 0.903 14 L N 3.754 124.954 121.223 -0.039 0.000 2.965 14 L HA 0.267 4.607 4.340 0.000 0.000 0.254 14 L C 2.161 179.014 176.870 -0.028 0.000 1.220 14 L CA -0.241 54.579 54.840 -0.034 0.000 1.023 14 L CB -0.361 41.668 42.059 -0.050 0.000 1.355 14 L HN 0.318 nan 8.230 nan 0.000 0.545 15 R N -1.519 118.970 120.500 -0.017 0.000 2.237 15 R HA -0.067 4.273 4.340 0.000 0.000 0.219 15 R C 0.598 176.891 176.300 -0.013 0.000 1.080 15 R CA 0.868 56.958 56.100 -0.016 0.000 0.995 15 R CB -0.298 29.997 30.300 -0.009 0.000 0.875 15 R HN 0.164 nan 8.270 nan 0.000 0.462 16 D N 1.345 121.741 120.400 -0.005 0.000 2.363 16 D HA 0.043 4.683 4.640 0.000 0.000 0.220 16 D C 1.566 177.856 176.300 -0.017 0.000 0.994 16 D CA 0.927 54.925 54.000 -0.003 0.000 0.890 16 D CB 0.324 41.131 40.800 0.011 0.000 0.906 16 D HN 0.435 nan 8.370 nan 0.000 0.530 17 A N 0.549 123.351 122.820 -0.030 0.000 2.066 17 A HA -0.100 4.220 4.320 0.000 0.000 0.218 17 A C 2.047 179.600 177.584 -0.053 0.000 1.157 17 A CA 0.494 52.501 52.037 -0.050 0.000 0.670 17 A CB -0.235 18.723 19.000 -0.071 0.000 0.804 17 A HN 0.092 nan 8.150 nan 0.000 0.453 18 R N -0.342 120.134 120.500 -0.040 0.000 2.241 18 R HA -0.035 4.305 4.340 0.000 0.000 0.224 18 R C 2.111 178.393 176.300 -0.029 0.000 1.101 18 R CA 0.823 56.902 56.100 -0.035 0.000 0.995 18 R CB -0.325 29.959 30.300 -0.025 0.000 0.870 18 R HN 0.507 nan 8.270 nan 0.000 0.463 19 A N 0.904 123.708 122.820 -0.026 0.000 2.066 19 A HA -0.095 4.225 4.320 0.000 0.000 0.218 19 A C 0.955 178.523 177.584 -0.027 0.000 1.157 19 A CA 0.494 52.518 52.037 -0.020 0.000 0.670 19 A CB -0.009 18.982 19.000 -0.015 0.000 0.804 19 A HN 0.186 nan 8.150 nan 0.000 0.453 20 E N 0.562 120.736 120.200 -0.044 0.000 2.318 20 E HA 0.373 4.723 4.350 0.000 0.000 0.265 20 E C -2.495 174.063 176.600 -0.070 0.000 1.069 20 E CA -2.503 53.860 56.400 -0.061 0.000 0.893 20 E CB 0.615 30.263 29.700 -0.086 0.000 1.076 20 E HN 0.120 nan 8.360 nan 0.000 0.414 21 P HA -0.013 nan 4.420 nan 0.000 0.267 21 P C -0.158 177.082 177.300 -0.100 0.000 1.200 21 P CA -0.011 63.060 63.100 -0.049 0.000 0.772 21 P CB 0.591 32.293 31.700 0.004 0.000 0.855 22 N N 1.731 120.430 118.700 -0.002 0.000 2.137 22 N HA -0.190 4.550 4.740 0.000 0.000 0.190 22 N C 1.614 177.107 175.510 -0.028 0.000 1.017 22 N CA 1.387 54.428 53.050 -0.014 0.000 0.859 22 N CB -0.872 37.630 38.487 0.024 0.000 1.002 22 N HN 0.666 nan 8.380 nan 0.000 0.428 23 H N 0.005 119.051 119.070 -0.040 0.000 2.567 23 H HA 0.127 4.683 4.556 0.000 0.000 0.276 23 H C 0.107 175.399 175.328 -0.060 0.000 1.016 23 H CA 0.670 56.694 56.048 -0.040 0.000 1.186 23 H CB -0.050 29.702 29.762 -0.016 0.000 1.351 23 H HN 0.186 nan 8.280 nan 0.000 0.605 24 K N 0.496 120.629 120.400 -0.445 0.000 2.564 24 K HA 0.254 4.574 4.320 0.000 0.000 0.201 24 K C 1.516 177.941 176.600 -0.291 0.000 1.086 24 K CA -0.311 55.752 56.287 -0.372 0.000 1.062 24 K CB 0.944 33.181 32.500 -0.438 0.000 0.849 24 K HN 0.030 nan 8.250 nan 0.000 0.529 25 R N 1.010 121.352 120.500 -0.262 0.000 2.091 25 R HA -0.136 4.204 4.340 0.000 0.000 0.238 25 R C 2.270 178.384 176.300 -0.311 0.000 1.136 25 R CA 1.769 57.730 56.100 -0.232 0.000 0.959 25 R CB -0.419 29.770 30.300 -0.184 0.000 0.856 25 R HN 0.224 nan 8.270 nan 0.000 0.437 26 A N 1.736 124.252 122.820 -0.507 0.000 1.917 26 A HA -0.265 4.055 4.320 0.000 0.000 0.219 26 A C 1.495 178.748 177.584 -0.552 0.000 1.182 26 A CA 2.263 53.817 52.037 -0.805 0.000 0.633 26 A CB -0.584 17.344 19.000 -1.786 0.000 0.819 26 A HN 0.270 nan 8.150 nan 0.000 0.448 27 D N -0.679 119.494 120.400 -0.378 0.000 2.097 27 D HA -0.124 4.516 4.640 0.000 0.000 0.195 27 D C 1.921 178.186 176.300 -0.059 0.000 0.989 27 D CA 1.659 55.615 54.000 -0.074 0.000 0.827 27 D CB -0.235 40.559 40.800 -0.011 0.000 0.966 27 D HN 0.373 nan 8.370 nan 0.000 0.456 28 K N 0.856 121.195 120.400 -0.102 0.000 2.147 28 K HA 0.022 4.342 4.320 0.000 0.000 0.205 28 K C 1.760 178.327 176.600 -0.055 0.000 1.049 28 K CA 1.165 57.413 56.287 -0.066 0.000 0.936 28 K CB -0.513 31.940 32.500 -0.077 0.000 0.722 28 K HN 0.083 nan 8.250 nan 0.000 0.446 29 A N 0.282 123.047 122.820 -0.092 0.000 1.858 29 A HA -0.175 4.145 4.320 0.000 0.000 0.216 29 A C 2.153 179.722 177.584 -0.025 0.000 1.190 29 A CA 1.999 53.993 52.037 -0.073 0.000 0.617 29 A CB -0.597 18.330 19.000 -0.122 0.000 0.827 29 A HN 0.382 nan 8.150 nan 0.000 0.443 30 M N -0.357 119.241 119.600 -0.003 0.000 2.435 30 M HA -0.024 4.456 4.480 0.000 0.000 0.262 30 M C 1.597 177.923 176.300 0.044 0.000 1.065 30 M CA 1.191 56.523 55.300 0.054 0.000 1.076 30 M CB -0.567 32.115 32.600 0.137 0.000 1.403 30 M HN 0.473 nan 8.290 nan 0.000 0.454 31 I N -1.735 118.852 120.570 0.028 0.000 2.494 31 I HA -0.218 3.952 4.170 0.000 0.000 0.250 31 I C 1.867 178.005 176.117 0.037 0.000 1.112 31 I CA 0.630 61.948 61.300 0.030 0.000 1.438 31 I CB -0.290 37.722 38.000 0.020 0.000 1.111 31 I HN 0.188 nan 8.210 nan 0.000 0.431 32 L N 0.682 121.923 121.223 0.030 0.000 2.079 32 L HA -0.235 4.105 4.340 0.000 0.000 0.210 32 L C 2.524 179.444 176.870 0.084 0.000 1.081 32 L CA 1.554 56.426 54.840 0.053 0.000 0.752 32 L CB -0.513 41.566 42.059 0.033 0.000 0.896 32 L HN 0.231 nan 8.230 nan 0.000 0.433 33 I N -0.520 120.080 120.570 0.051 0.000 2.226 33 I HA -0.314 3.856 4.170 0.000 0.000 0.245 33 I C 2.875 179.042 176.117 0.083 0.000 1.100 33 I CA 1.292 62.622 61.300 0.050 0.000 1.374 33 I CB -0.356 37.654 38.000 0.017 0.000 1.057 33 I HN 0.252 nan 8.210 nan 0.000 0.413 34 R N 1.140 121.677 120.500 0.062 0.000 2.092 34 R HA -0.166 4.174 4.340 0.000 0.000 0.231 34 R C 2.070 178.416 176.300 0.077 0.000 1.119 34 R CA 1.487 57.618 56.100 0.053 0.000 0.970 34 R CB -0.035 30.285 30.300 0.033 0.000 0.864 34 R HN 0.430 nan 8.270 nan 0.000 0.440 35 E N -0.890 119.363 120.200 0.090 0.000 2.152 35 E HA -0.209 4.141 4.350 0.000 0.000 0.192 35 E C 1.911 178.596 176.600 0.141 0.000 0.983 35 E CA 0.728 57.181 56.400 0.088 0.000 0.818 35 E CB -0.220 29.521 29.700 0.070 0.000 0.758 35 E HN 0.462 nan 8.360 nan 0.000 0.467 36 H N 1.338 120.475 119.070 0.112 0.000 2.326 36 H HA -0.042 4.514 4.556 0.000 0.000 0.301 36 H C 2.147 177.657 175.328 0.303 0.000 1.081 36 H CA 1.188 57.368 56.048 0.220 0.000 1.334 36 H CB 0.033 29.890 29.762 0.158 0.000 1.385 36 H HN 0.117 nan 8.280 nan 0.000 0.504 37 L N 0.173 121.619 121.223 0.373 0.000 2.056 37 L HA -0.117 4.223 4.340 0.000 0.000 0.207 37 L C 3.143 180.173 176.870 0.266 0.000 1.078 37 L CA 0.973 56.006 54.840 0.323 0.000 0.749 37 L CB -0.617 41.476 42.059 0.056 0.000 0.901 37 L HN 0.232 nan 8.230 nan 0.000 0.433 38 A N 0.212 123.115 122.820 0.138 0.000 1.908 38 A HA -0.271 4.049 4.320 0.000 0.000 0.218 38 A C 2.451 180.079 177.584 0.073 0.000 1.181 38 A CA 2.173 54.261 52.037 0.084 0.000 0.627 38 A CB -0.478 18.547 19.000 0.041 0.000 0.818 38 A HN 0.359 nan 8.150 nan 0.000 0.445 39 K N -1.290 119.124 120.400 0.023 0.000 2.031 39 K HA -0.156 4.165 4.320 0.000 0.000 0.205 39 K C 1.700 178.184 176.600 -0.194 0.000 1.049 39 K CA 1.326 57.535 56.287 -0.131 0.000 0.939 39 K CB -0.360 31.975 32.500 -0.276 0.000 0.717 39 K HN 0.650 nan 8.250 nan 0.000 0.438 40 H N -1.341 117.726 119.070 -0.005 0.000 2.559 40 H HA -0.029 4.527 4.556 0.000 0.000 0.273 40 H C 0.424 175.662 175.328 -0.150 0.000 1.000 40 H CA 0.768 56.776 56.048 -0.067 0.000 1.195 40 H CB 0.231 29.948 29.762 -0.076 0.000 1.368 40 H HN 0.187 nan 8.280 nan 0.000 0.592 41 F N -0.143 119.838 119.950 0.051 0.000 2.724 41 F HA 0.165 4.692 4.527 0.000 0.000 0.310 41 F C 0.711 176.508 175.800 -0.004 0.000 1.107 41 F CA -0.305 57.715 58.000 0.033 0.000 1.218 41 F CB 0.553 39.574 39.000 0.036 0.000 1.042 41 F HN -0.269 nan 8.300 nan 0.000 0.540 42 S N 1.011 116.765 115.700 0.090 0.000 3.484 42 S HA -0.104 4.366 4.470 0.000 0.000 0.384 42 S C -0.260 174.369 174.600 0.047 0.000 0.932 42 S CA 0.270 58.489 58.200 0.032 0.000 1.293 42 S CB -1.522 61.679 63.200 0.002 0.000 0.919 42 S HN 0.113 nan 8.310 nan 0.000 0.540 43 V N 0.438 120.383 119.914 0.051 0.000 3.159 43 V HA 0.428 4.548 4.120 0.000 0.000 0.308 43 V C -0.172 175.927 176.094 0.008 0.000 1.190 43 V CA -1.248 61.067 62.300 0.025 0.000 1.037 43 V CB 2.232 34.068 31.823 0.021 0.000 1.060 43 V HN 0.367 nan 8.190 nan 0.000 0.437 44 D N 0.912 121.308 120.400 -0.006 0.000 2.382 44 D HA 0.238 4.878 4.640 0.000 0.000 0.245 44 D C 1.148 177.443 176.300 -0.009 0.000 1.120 44 D CA -0.003 53.992 54.000 -0.008 0.000 0.890 44 D CB 1.054 41.847 40.800 -0.012 0.000 1.201 44 D HN 0.618 nan 8.370 nan 0.000 0.433 45 E N 1.180 121.378 120.200 -0.003 0.000 2.160 45 E HA -0.194 4.156 4.350 0.000 0.000 0.195 45 E C 0.758 177.353 176.600 -0.008 0.000 0.991 45 E CA 0.930 57.330 56.400 0.000 0.000 0.810 45 E CB 0.054 29.758 29.700 0.007 0.000 0.742 45 E HN 0.525 nan 8.360 nan 0.000 0.466 46 D N 0.743 121.137 120.400 -0.011 0.000 2.263 46 D HA -0.110 4.530 4.640 0.000 0.000 0.208 46 D C 1.575 177.860 176.300 -0.026 0.000 0.971 46 D CA 1.028 55.019 54.000 -0.014 0.000 0.867 46 D CB 0.058 40.851 40.800 -0.012 0.000 0.929 46 D HN 0.171 nan 8.370 nan 0.000 0.492 47 A N 0.761 123.560 122.820 -0.035 0.000 2.275 47 A HA 0.182 4.502 4.320 0.000 0.000 0.212 47 A C 0.921 178.457 177.584 -0.080 0.000 1.201 47 A CA -0.116 51.886 52.037 -0.058 0.000 0.843 47 A CB 0.380 19.343 19.000 -0.062 0.000 0.873 47 A HN -0.007 nan 8.150 nan 0.000 0.492 48 V N 1.364 121.241 119.914 -0.062 0.000 2.406 48 V HA 0.292 4.412 4.120 0.000 0.000 0.272 48 V C 0.401 176.457 176.094 -0.064 0.000 1.043 48 V CA -0.464 61.790 62.300 -0.077 0.000 0.915 48 V CB 0.819 32.612 31.823 -0.051 0.000 0.988 48 V HN 0.563 nan 8.190 nan 0.000 0.466 49 R N 5.914 126.366 120.500 -0.079 0.000 2.294 49 R HA 0.619 4.959 4.340 0.000 0.000 0.319 49 R C -1.322 174.951 176.300 -0.045 0.000 0.984 49 R CA -0.611 55.458 56.100 -0.052 0.000 0.861 49 R CB 0.881 31.153 30.300 -0.047 0.000 1.104 49 R HN 0.705 nan 8.270 nan 0.000 0.451 50 L N 3.948 125.156 121.223 -0.025 0.000 2.272 50 L HA 0.304 4.644 4.340 0.000 0.000 0.289 50 L C -0.211 176.654 176.870 -0.008 0.000 1.032 50 L CA -0.948 53.883 54.840 -0.016 0.000 0.810 50 L CB 1.533 43.593 42.059 0.002 0.000 1.205 50 L HN 0.736 nan 8.230 nan 0.000 0.422 51 D N 4.844 125.239 120.400 -0.008 0.000 2.389 51 D HA 0.108 4.748 4.640 0.000 0.000 0.247 51 D C -1.565 174.736 176.300 0.001 0.000 1.128 51 D CA -1.186 52.813 54.000 -0.003 0.000 0.884 51 D CB 1.424 42.224 40.800 -0.000 0.000 1.194 51 D HN 0.238 nan 8.370 nan 0.000 0.441 52 P HA -0.279 nan 4.420 nan 0.000 0.219 52 P C 1.202 178.504 177.300 0.004 0.000 1.151 52 P CA 1.647 64.742 63.100 -0.008 0.000 0.850 52 P CB -0.044 31.645 31.700 -0.019 0.000 0.784 53 S N -1.068 114.636 115.700 0.007 0.000 2.387 53 S HA -0.206 4.264 4.470 0.000 0.000 0.230 53 S C 1.904 176.520 174.600 0.027 0.000 1.035 53 S CA 1.417 59.625 58.200 0.014 0.000 1.014 53 S CB -1.660 61.546 63.200 0.010 0.000 0.836 53 S HN 0.135 nan 8.310 nan 0.000 0.466 54 I N 2.193 122.780 120.570 0.027 0.000 2.315 54 I HA -0.123 4.047 4.170 0.000 0.000 0.248 54 I C 2.762 178.927 176.117 0.080 0.000 1.117 54 I CA 1.328 62.651 61.300 0.039 0.000 1.404 54 I CB -0.603 37.412 38.000 0.026 0.000 1.071 54 I HN 0.350 nan 8.210 nan 0.000 0.419 55 N N 1.406 120.157 118.700 0.085 0.000 2.058 55 N HA -0.224 4.516 4.740 0.000 0.000 0.191 55 N C 1.734 177.367 175.510 0.206 0.000 1.037 55 N CA 1.706 54.846 53.050 0.150 0.000 0.848 55 N CB -0.049 38.461 38.487 0.037 0.000 1.021 55 N HN 0.280 nan 8.380 nan 0.000 0.422 56 E N -0.525 119.734 120.200 0.098 0.000 2.204 56 E HA -0.108 4.242 4.350 0.000 0.000 0.195 56 E C 1.831 178.507 176.600 0.125 0.000 0.990 56 E CA 0.957 57.416 56.400 0.099 0.000 0.821 56 E CB -0.149 29.575 29.700 0.040 0.000 0.750 56 E HN 0.513 nan 8.360 nan 0.000 0.477 57 A N 1.315 124.194 122.820 0.099 0.000 1.872 57 A HA -0.030 4.290 4.320 0.000 0.000 0.214 57 A C 2.370 180.002 177.584 0.079 0.000 1.187 57 A CA 1.466 53.546 52.037 0.071 0.000 0.614 57 A CB -0.559 18.466 19.000 0.042 0.000 0.826 57 A HN 0.288 nan 8.150 nan 0.000 0.442 58 A N -1.941 120.942 122.820 0.105 0.000 1.969 58 A HA -0.078 4.242 4.320 0.000 0.000 0.218 58 A C 1.716 179.297 177.584 -0.006 0.000 1.169 58 A CA 1.178 53.235 52.037 0.033 0.000 0.635 58 A CB -0.695 18.319 19.000 0.023 0.000 0.810 58 A HN 0.724 nan 8.150 nan 0.000 0.445 59 W N -0.710 120.584 121.300 -0.009 0.000 3.290 59 W HA 0.426 5.086 4.660 0.000 0.000 0.287 59 W C 2.234 178.751 176.519 -0.004 0.000 1.288 59 W CA -0.013 57.328 57.345 -0.006 0.000 1.725 59 W CB -0.093 29.364 29.460 -0.005 0.000 1.103 59 W HN 0.378 nan 8.180 nan 0.000 0.670 60 A N 1.261 124.185 122.820 0.173 0.000 1.929 60 A HA -0.268 4.052 4.320 0.000 0.000 0.221 60 A C 1.842 179.474 177.584 0.081 0.000 1.211 60 A CA 1.788 53.888 52.037 0.105 0.000 0.657 60 A CB -0.547 18.490 19.000 0.062 0.000 0.827 60 A HN 0.374 nan 8.150 nan 0.000 0.462 61 R N -0.925 119.606 120.500 0.052 0.000 2.586 61 R HA 0.413 4.753 4.340 0.000 0.000 0.306 61 R C 0.756 177.079 176.300 0.039 0.000 1.079 61 R CA 0.353 56.473 56.100 0.033 0.000 1.083 61 R CB -0.237 30.066 30.300 0.004 0.000 1.306 61 R HN 0.793 nan 8.270 nan 0.000 0.567 62 G N 1.032 109.887 108.800 0.091 0.000 2.685 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.387 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.387 62 G C -0.048 174.847 174.900 -0.008 0.000 1.324 62 G CA -0.321 44.849 45.100 0.116 0.000 0.878 62 G HN 0.315 nan 8.290 nan 0.000 0.527 63 R N -0.121 120.364 120.500 -0.026 0.000 2.235 63 R HA 0.228 4.568 4.340 0.000 0.000 0.213 63 R C 2.617 178.752 176.300 -0.274 0.000 1.059 63 R CA 2.087 57.991 56.100 -0.325 0.000 0.997 63 R CB -0.351 29.890 30.300 -0.098 0.000 0.884 63 R HN 0.906 nan 8.270 nan 0.000 0.462 64 A N -0.208 122.535 122.820 -0.128 0.000 2.140 64 A HA 0.144 4.465 4.320 0.000 0.000 0.209 64 A C 0.156 177.681 177.584 -0.098 0.000 1.181 64 A CA -0.038 51.940 52.037 -0.099 0.000 0.824 64 A CB 0.382 19.369 19.000 -0.021 0.000 0.879 64 A HN 0.156 nan 8.150 nan 0.000 0.480 65 N N 1.667 120.313 118.700 -0.090 0.000 2.955 65 N HA 0.198 4.938 4.740 0.000 0.000 0.242 65 N C -1.012 174.445 175.510 -0.087 0.000 1.123 65 N CA 0.165 53.173 53.050 -0.070 0.000 0.949 65 N CB 0.958 39.423 38.487 -0.036 0.000 1.214 65 N HN 0.097 nan 8.380 nan 0.000 0.504 66 T N 2.502 116.990 114.554 -0.110 0.000 2.909 66 T HA 0.314 4.664 4.350 0.000 0.000 0.289 66 T C -1.924 172.734 174.700 -0.071 0.000 1.005 66 T CA -0.895 61.136 62.100 -0.114 0.000 1.084 66 T CB 1.152 69.934 68.868 -0.143 0.000 0.975 66 T HN 0.284 nan 8.240 nan 0.000 0.509 67 P HA 0.171 nan 4.420 nan 0.000 0.275 67 P C 0.720 177.994 177.300 -0.043 0.000 1.228 67 P CA -0.384 62.693 63.100 -0.040 0.000 0.786 67 P CB 0.900 32.582 31.700 -0.029 0.000 0.927 68 S N 1.765 117.444 115.700 -0.035 0.000 2.447 68 S HA -0.051 4.419 4.470 0.000 0.000 0.233 68 S C 0.656 175.234 174.600 -0.037 0.000 1.006 68 S CA 0.761 58.941 58.200 -0.034 0.000 0.957 68 S CB -0.325 62.859 63.200 -0.026 0.000 0.773 68 S HN 0.514 nan 8.310 nan 0.000 0.507 69 K N -0.487 119.890 120.400 -0.039 0.000 2.466 69 K HA 0.742 5.062 4.320 0.000 0.000 0.277 69 K C -1.618 174.954 176.600 -0.048 0.000 1.039 69 K CA -0.852 55.406 56.287 -0.048 0.000 0.904 69 K CB 2.066 34.541 32.500 -0.042 0.000 1.506 69 K HN 0.154 nan 8.250 nan 0.000 0.441 70 I N 0.901 121.436 120.570 -0.059 0.000 2.731 70 I HA 0.209 4.379 4.170 0.000 0.000 0.286 70 I C -1.627 174.458 176.117 -0.054 0.000 1.421 70 I CA -0.464 60.807 61.300 -0.047 0.000 1.071 70 I CB 1.564 39.539 38.000 -0.043 0.000 1.375 70 I HN 0.495 nan 8.210 nan 0.000 0.425 71 R N 5.435 125.914 120.500 -0.033 0.000 2.298 71 R HA 0.624 4.964 4.340 0.000 0.000 0.310 71 R C -1.059 175.231 176.300 -0.017 0.000 1.068 71 R CA -0.331 55.754 56.100 -0.025 0.000 0.957 71 R CB 1.750 32.043 30.300 -0.012 0.000 1.003 71 R HN 0.351 nan 8.270 nan 0.000 0.454 72 V N 3.761 123.667 119.914 -0.013 0.000 2.709 72 V HA 0.366 4.486 4.120 0.000 0.000 0.308 72 V C -0.762 175.342 176.094 0.017 0.000 1.062 72 V CA -0.929 61.368 62.300 -0.006 0.000 0.901 72 V CB 2.025 33.834 31.823 -0.022 0.000 1.003 72 V HN 0.687 nan 8.190 nan 0.000 0.425 73 R N 4.590 125.098 120.500 0.013 0.000 2.215 73 R HA 0.761 5.101 4.340 0.000 0.000 0.337 73 R C -0.461 175.840 176.300 0.001 0.000 1.010 73 R CA -0.084 56.035 56.100 0.030 0.000 0.871 73 R CB 0.961 31.279 30.300 0.030 0.000 1.134 73 R HN 0.828 nan 8.270 nan 0.000 0.477 74 A N 3.007 125.819 122.820 -0.014 0.000 2.340 74 A HA 0.823 5.143 4.320 0.000 0.000 0.331 74 A C -1.042 176.495 177.584 -0.079 0.000 1.140 74 A CA -0.625 51.306 52.037 -0.177 0.000 0.801 74 A CB 1.707 20.358 19.000 -0.581 0.000 1.234 74 A HN 0.789 nan 8.150 nan 0.000 0.469 75 A N 1.346 124.125 122.820 -0.069 0.000 2.365 75 A HA 0.792 5.112 4.320 0.000 0.000 0.318 75 A C -0.189 177.441 177.584 0.077 0.000 1.091 75 A CA -0.684 51.430 52.037 0.128 0.000 0.763 75 A CB 1.014 20.168 19.000 0.256 0.000 1.248 75 A HN 0.985 nan 8.150 nan 0.000 0.442 76 R N 1.542 122.181 120.500 0.231 0.000 2.534 76 R HA 0.767 5.107 4.340 0.000 0.000 0.301 76 R C -1.165 175.280 176.300 0.242 0.000 0.961 76 R CA -0.367 55.807 56.100 0.123 0.000 0.871 76 R CB 0.815 31.292 30.300 0.296 0.000 1.170 76 R HN 1.083 nan 8.270 nan 0.000 0.446 77 F N 0.022 120.002 119.950 0.051 0.000 3.652 77 F HA 0.480 5.007 4.527 0.000 0.000 0.329 77 F C -1.130 174.686 175.800 0.027 0.000 1.092 77 F CA -0.843 57.181 58.000 0.038 0.000 0.841 77 F CB 0.334 39.352 39.000 0.030 0.000 1.621 77 F HN 0.778 nan 8.300 nan 0.000 0.495 78 E N 0.005 120.462 120.200 0.428 0.000 8.961 78 E HA -0.188 4.162 4.350 0.000 0.000 0.470 78 E C 0.398 177.061 176.600 0.105 0.000 1.290 78 E CA 0.877 57.428 56.400 0.251 0.000 2.247 78 E CB 0.032 29.831 29.700 0.164 0.000 1.017 78 E HN 0.850 nan 8.360 nan 0.000 0.265 79 E N 1.711 121.959 120.200 0.080 0.000 2.058 79 E HA -0.231 4.119 4.350 0.000 0.000 0.194 79 E C 1.696 178.311 176.600 0.025 0.000 0.997 79 E CA 2.108 58.536 56.400 0.047 0.000 0.801 79 E CB -0.225 29.499 29.700 0.040 0.000 0.746 79 E HN 0.532 nan 8.360 nan 0.000 0.450 80 E N 1.062 121.269 120.200 0.011 0.000 2.285 80 E HA 0.024 4.374 4.350 0.000 0.000 0.194 80 E C 0.047 176.637 176.600 -0.017 0.000 0.997 80 E CA 0.652 57.050 56.400 -0.004 0.000 0.845 80 E CB -0.045 29.648 29.700 -0.012 0.000 0.782 80 E HN 0.327 nan 8.360 nan 0.000 0.491 81 G N 1.989 110.770 108.800 -0.032 0.000 3.405 81 G HA2 -0.187 3.773 3.960 0.000 0.000 0.676 81 G HA3 -0.187 3.773 3.960 0.000 0.000 0.676 81 G C -0.735 174.102 174.900 -0.105 0.000 1.039 81 G CA 0.230 45.299 45.100 -0.052 0.000 0.855 81 G HN 0.332 nan 8.290 nan 0.000 0.443 82 E N 0.552 120.622 120.200 -0.217 0.000 2.433 82 E HA 0.887 5.237 4.350 0.000 0.000 0.278 82 E C -0.125 176.241 176.600 -0.389 0.000 0.976 82 E CA -0.671 55.573 56.400 -0.259 0.000 0.793 82 E CB 1.473 31.017 29.700 -0.260 0.000 1.311 82 E HN 1.752 nan 8.360 nan 0.000 0.460 83 A N 1.559 124.196 122.820 -0.305 0.000 2.374 83 A HA 0.787 5.107 4.320 0.000 0.000 0.317 83 A C -0.931 176.497 177.584 -0.261 0.000 1.094 83 A CA -0.856 50.984 52.037 -0.329 0.000 0.765 83 A CB 0.821 19.617 19.000 -0.340 0.000 1.268 83 A HN 0.592 nan 8.150 nan 0.000 0.438 84 I N 2.034 122.484 120.570 -0.201 0.000 2.436 84 I HA 0.506 4.676 4.170 0.000 0.000 0.289 84 I C -0.998 175.065 176.117 -0.090 0.000 1.010 84 I CA -0.786 60.462 61.300 -0.087 0.000 1.098 84 I CB 2.012 40.037 38.000 0.041 0.000 1.266 84 I HN 0.372 nan 8.210 nan 0.000 0.434 85 V N 5.296 125.162 119.914 -0.080 0.000 2.876 85 V HA 0.607 4.727 4.120 0.000 0.000 0.312 85 V C -0.534 175.540 176.094 -0.033 0.000 1.085 85 V CA -0.604 61.650 62.300 -0.076 0.000 0.945 85 V CB 2.144 33.903 31.823 -0.107 0.000 1.017 85 V HN 0.919 nan 8.190 nan 0.000 0.428 86 E N 2.303 122.491 120.200 -0.020 0.000 2.454 86 E HA 0.845 5.195 4.350 0.000 0.000 0.279 86 E C -0.379 176.220 176.600 -0.002 0.000 1.029 86 E CA -0.845 55.552 56.400 -0.006 0.000 0.831 86 E CB 1.937 31.638 29.700 0.002 0.000 1.405 86 E HN 0.843 nan 8.360 nan 0.000 0.463 87 A N 0.557 123.379 122.820 0.003 0.000 2.261 87 A HA 0.384 4.704 4.320 0.000 0.000 0.275 87 A C -0.113 177.474 177.584 0.006 0.000 1.246 87 A CA 0.200 52.240 52.037 0.005 0.000 0.810 87 A CB -0.011 18.994 19.000 0.009 0.000 1.168 87 A HN 0.668 nan 8.150 nan 0.000 0.506 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 29.705 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440